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537857864 /nfs/dbraw/zinc/85/78/64/537857864.db2.gz RXGLFOJOMURWCV-SSDOTTSWSA-N 0 0 179.210 1.432 10 30 ADEERN C=CCOCC(F)(F)CNCCC 685958078 537859876 /nfs/dbraw/zinc/85/98/76/537859876.db2.gz NVKTWZMPDAMTKF-UHFFFAOYSA-N 0 0 193.237 1.824 10 30 ADEERN C=CCCC[NH2+]CC(F)(F)C(=O)[O-] 685958375 537860025 /nfs/dbraw/zinc/86/00/25/537860025.db2.gz XLEHMFAIYLTGED-UHFFFAOYSA-N 0 0 193.193 1.262 10 30 ADEERN C=C1CN(CC(F)(F)CNCC)C1 685958163 537861664 /nfs/dbraw/zinc/86/16/64/537861664.db2.gz RFXDAMFUVGYDPN-UHFFFAOYSA-N 0 0 190.237 1.103 10 30 ADEERN C=C(C)C(=O)c1csc(N)n1 685959611 537862884 /nfs/dbraw/zinc/86/28/84/537862884.db2.gz DNLVEZYRBWLLEI-UHFFFAOYSA-N 0 0 168.221 1.484 10 30 ADEERN C=CC(=O)c1csc(N)n1 685959661 537862900 /nfs/dbraw/zinc/86/29/00/537862900.db2.gz PMIPIPCDJADPIN-UHFFFAOYSA-N 0 0 154.194 1.094 10 30 ADEERN CC=CC(=O)c1csc(N)n1 685959805 537863125 /nfs/dbraw/zinc/86/31/25/537863125.db2.gz WYCFQQHEFZGGND-UHFFFAOYSA-N 0 0 168.221 1.484 10 30 ADEERN CCCCCCCS(=O)(=O)NC 60054591 537863482 /nfs/dbraw/zinc/86/34/82/537863482.db2.gz BWLFXJJVNIMBRF-UHFFFAOYSA-N 0 0 193.312 1.506 10 30 ADEERN N#CCn1cc(-c2ccc(N)cc2)cn1 70959665 537865989 /nfs/dbraw/zinc/86/59/89/537865989.db2.gz IMUITCVTHQGRCS-UHFFFAOYSA-N 0 0 198.229 1.656 10 30 ADEERN N#CCn1cc(-c2ccccc2N)cn1 70994367 537867247 /nfs/dbraw/zinc/86/72/47/537867247.db2.gz NTNQBOKJRVOOPW-UHFFFAOYSA-N 0 0 198.229 1.656 10 30 ADEERN CC(C)Cc1ncc(CC#N)o1 74340327 537867696 /nfs/dbraw/zinc/86/76/96/537867696.db2.gz KSINGAICSJPPNM-UHFFFAOYSA-N 0 0 164.208 1.939 10 30 ADEERN N#CCn1cc(-c2cccc(N)c2)cn1 70994330 537868922 /nfs/dbraw/zinc/86/89/22/537868922.db2.gz FMPDEKCVDRFXCP-UHFFFAOYSA-N 0 0 198.229 1.656 10 30 ADEERN C=CC(=O)c1cnc(N)s1 685962721 537869564 /nfs/dbraw/zinc/86/95/64/537869564.db2.gz QYELQJDVTQUZCP-UHFFFAOYSA-N 0 0 154.194 1.094 10 30 ADEERN CC=CC(=O)c1cnc(N)s1 685962882 537869740 /nfs/dbraw/zinc/86/97/40/537869740.db2.gz YMQLJMPYLVYIIX-UHFFFAOYSA-N 0 0 168.221 1.484 10 30 ADEERN C#Cc1nc2c(F)cccc2n1C 685963621 537870322 /nfs/dbraw/zinc/87/03/22/537870322.db2.gz AVWWNLASNKYQSS-UHFFFAOYSA-N 0 0 174.178 1.694 10 30 ADEERN C=C(C)C(=O)c1cnc(N)s1 685962478 537871020 /nfs/dbraw/zinc/87/10/20/537871020.db2.gz JXDMJFIZECPCHP-UHFFFAOYSA-N 0 0 168.221 1.484 10 30 ADEERN C#Cc1nc2c(F)cccc2[nH]1 685964086 537872509 /nfs/dbraw/zinc/87/25/09/537872509.db2.gz UTWRRZYYEGNZLK-UHFFFAOYSA-N 0 0 160.151 1.683 10 30 ADEERN C#Cc1nc2ccc(C)nc2[nH]1 685964125 537872685 /nfs/dbraw/zinc/87/26/85/537872685.db2.gz YISGCWOOFMQRCG-UHFFFAOYSA-N 0 0 157.176 1.248 10 30 ADEERN C#Cc1nc2c(F)c(F)ccc2[nH]1 685963967 537872855 /nfs/dbraw/zinc/87/28/55/537872855.db2.gz LICCJTZFAVOHOK-UHFFFAOYSA-N 0 0 178.141 1.822 10 30 ADEERN C=CCCn1c(C)c(N)ccc1=O 711286658 537879658 /nfs/dbraw/zinc/87/96/58/537879658.db2.gz LRHWECOSMFNGHO-UHFFFAOYSA-N 0 0 178.235 1.315 10 30 ADEERN C#Cc1nc2cc(C#N)ccc2[nH]1 685963862 537873004 /nfs/dbraw/zinc/87/30/04/537873004.db2.gz HTABJEAIDBEZLK-UHFFFAOYSA-N 0 0 167.171 1.416 10 30 ADEERN C#Cc1nc2ccc(OC)cc2n1C 685963891 537873053 /nfs/dbraw/zinc/87/30/53/537873053.db2.gz HYPUYBNZTPSOMN-UHFFFAOYSA-N 0 0 186.214 1.563 10 30 ADEERN C#Cc1nc2cc(F)ccc2[nH]1 685963985 537873155 /nfs/dbraw/zinc/87/31/55/537873155.db2.gz MJUKSYZIOMYPCP-UHFFFAOYSA-N 0 0 160.151 1.683 10 30 ADEERN C#Cc1nc2cc(F)c(C)cc2[nH]1 685964090 537873204 /nfs/dbraw/zinc/87/32/04/537873204.db2.gz VCBKLHZUIWDOBL-UHFFFAOYSA-N 0 0 174.178 1.992 10 30 ADEERN C#Cc1nc2cc(C#N)ccc2n1C 685963701 537873279 /nfs/dbraw/zinc/87/32/79/537873279.db2.gz CMTNPQKYGFVFQJ-UHFFFAOYSA-N 0 0 181.198 1.426 10 30 ADEERN C#Cc1nc2cc(F)ccc2n1C 685963966 537873373 /nfs/dbraw/zinc/87/33/73/537873373.db2.gz LGQUHMLRKPRARH-UHFFFAOYSA-N 0 0 174.178 1.694 10 30 ADEERN C#Cc1nc2ccc(F)cc2n1C 685963764 537873747 /nfs/dbraw/zinc/87/37/47/537873747.db2.gz FGRSYSNOIKKCGU-UHFFFAOYSA-N 0 0 174.178 1.694 10 30 ADEERN C#Cc1nc2cc(Cl)cnc2[nH]1 685963905 537873755 /nfs/dbraw/zinc/87/37/55/537873755.db2.gz ISZZSCSQIBZSMM-UHFFFAOYSA-N 0 0 177.594 1.593 10 30 ADEERN C#Cc1nc2c(OC)cccc2[nH]1 685963948 537874450 /nfs/dbraw/zinc/87/44/50/537874450.db2.gz JGDQBHOIVXJZNV-UHFFFAOYSA-N 0 0 172.187 1.553 10 30 ADEERN C#Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 685964128 537874538 /nfs/dbraw/zinc/87/45/38/537874538.db2.gz YVHMKCGPHDNVPN-UHFFFAOYSA-N 0 0 187.158 1.452 10 30 ADEERN C#CCC(F)(F)F 78161456 537874581 /nfs/dbraw/zinc/87/45/81/537874581.db2.gz ULMAEEOQIXDBIZ-UHFFFAOYSA-N 0 0 108.062 1.572 10 30 ADEERN C#Cc1nc2cc(OC)ccc2[nH]1 685964052 537874608 /nfs/dbraw/zinc/87/46/08/537874608.db2.gz RWTVPYFAFANEMD-UHFFFAOYSA-N 0 0 172.187 1.553 10 30 ADEERN C#Cc1nc2c(C)ccnc2[nH]1 685963902 537874677 /nfs/dbraw/zinc/87/46/77/537874677.db2.gz ILAVYECXIOAJAF-UHFFFAOYSA-N 0 0 157.176 1.248 10 30 ADEERN C=C(OCC)C1=CCCC1=O 685964814 537874800 /nfs/dbraw/zinc/87/48/00/537874800.db2.gz FCLDSYQJXRLDQS-UHFFFAOYSA-N 0 0 152.193 1.826 10 30 ADEERN C#Cc1nc2cccnc2n1CC 685964093 537874920 /nfs/dbraw/zinc/87/49/20/537874920.db2.gz VOBDTZPKODYDLD-UHFFFAOYSA-N 0 0 171.203 1.433 10 30 ADEERN C#Cc1nc2cc(F)c(F)cc2[nH]1 685963642 537874999 /nfs/dbraw/zinc/87/49/99/537874999.db2.gz BEYLOKYNBQEUSM-UHFFFAOYSA-N 0 0 178.141 1.822 10 30 ADEERN C#Cc1nc2c(C)cccc2[nH]1 685963880 537875371 /nfs/dbraw/zinc/87/53/71/537875371.db2.gz HWAIZGDEPIZGOU-UHFFFAOYSA-N 0 0 156.188 1.853 10 30 ADEERN N#CCn1cc2ccc(N)cc2n1 685965459 537875860 /nfs/dbraw/zinc/87/58/60/537875860.db2.gz FFYWUDVCWASOPB-UHFFFAOYSA-N 0 0 172.191 1.142 10 30 ADEERN C[C@@H](C#N)n1cc2ccc(N)cc2n1 685965853 537876129 /nfs/dbraw/zinc/87/61/29/537876129.db2.gz WJGSPJLIZZHKON-ZETCQYMHSA-N 0 0 186.218 1.703 10 30 ADEERN C#CCCOCC 81114125 537876307 /nfs/dbraw/zinc/87/63/07/537876307.db2.gz WAPNRRHIEGNDKL-UHFFFAOYSA-N 0 0 98.145 1.046 10 30 ADEERN SCc1nnsc1Cl 82020179 537876478 /nfs/dbraw/zinc/87/64/78/537876478.db2.gz JKFOJJQXKDLKIV-UHFFFAOYSA-N 0 0 166.658 1.621 10 30 ADEERN Cc1nn([C@@H](C)CCC#N)c(C)c1N 709994087 537877244 /nfs/dbraw/zinc/87/72/44/537877244.db2.gz AAGBDLQALSMXGC-ZETCQYMHSA-N 0 0 192.266 1.947 10 30 ADEERN C[C@H](C#N)n1cc2ccc(N)cc2n1 685965852 537877580 /nfs/dbraw/zinc/87/75/80/537877580.db2.gz WJGSPJLIZZHKON-SSDOTTSWSA-N 0 0 186.218 1.703 10 30 ADEERN Cc1nn([C@H](C)CCC#N)c(C)c1N 709994086 537878304 /nfs/dbraw/zinc/87/83/04/537878304.db2.gz AAGBDLQALSMXGC-SSDOTTSWSA-N 0 0 192.266 1.947 10 30 ADEERN CCc1nc(CC#N)c[nH]1 82127136 537878699 /nfs/dbraw/zinc/87/86/99/537878699.db2.gz XKMDOIHOSWIWKG-UHFFFAOYSA-N 0 0 135.170 1.038 10 30 ADEERN C=CCCn1cc(N)c(C)cc1=O 711285940 537878906 /nfs/dbraw/zinc/87/89/06/537878906.db2.gz HZXVJDBWPFAXST-UHFFFAOYSA-N 0 0 178.235 1.315 10 30 ADEERN C=CCCCn1cc(N)ccc1=O 711325396 537878925 /nfs/dbraw/zinc/87/89/25/537878925.db2.gz FZCGNXLWZWXFTO-UHFFFAOYSA-N 0 0 178.235 1.397 10 30 ADEERN C=CCCCn1cccc(N)c1=O 711330733 537878970 /nfs/dbraw/zinc/87/89/70/537878970.db2.gz WHAQUVTVAIDDSJ-UHFFFAOYSA-N 0 0 178.235 1.397 10 30 ADEERN C=CCCn1ccc(=O)c(N)c1 711286942 537879271 /nfs/dbraw/zinc/87/92/71/537879271.db2.gz MRGJELDOWVQYBW-UHFFFAOYSA-N 0 0 164.208 1.007 10 30 ADEERN C=CCCCn1ccc(=O)c(N)c1 711331416 537879624 /nfs/dbraw/zinc/87/96/24/537879624.db2.gz XCGYTMMMZXEBCX-UHFFFAOYSA-N 0 0 178.235 1.397 10 30 ADEERN C=CCCn1cccc(N)c1=O 711288400 537879688 /nfs/dbraw/zinc/87/96/88/537879688.db2.gz ZGUSRMOIKWJWAW-UHFFFAOYSA-N 0 0 164.208 1.007 10 30 ADEERN CCO/C=C/C(=O)c1cn(C)cn1 710047666 537880007 /nfs/dbraw/zinc/88/00/07/537880007.db2.gz OGBBFAONYALNRB-SNAWJCMRSA-N 0 0 180.207 1.153 10 30 ADEERN C=CCCCn1cc(C)c(N)n1 711327926 537880274 /nfs/dbraw/zinc/88/02/74/537880274.db2.gz NUAAGARKTJMYJZ-UHFFFAOYSA-N 0 0 165.240 1.740 10 30 ADEERN C=C(C)Cn1cc(N)cc1C(=O)OC 711254576 537880503 /nfs/dbraw/zinc/88/05/03/537880503.db2.gz IWNJYOJLPISMFI-UHFFFAOYSA-N 0 0 194.234 1.433 10 30 ADEERN C[C@H](CC(C)(C)C#N)n1cnc(N)n1 710012431 537880537 /nfs/dbraw/zinc/88/05/37/537880537.db2.gz YPHJQZPAONPPJN-SSDOTTSWSA-N 0 0 193.254 1.361 10 30 ADEERN C=CCCn1cc(N)ccc1=O 711287418 537880824 /nfs/dbraw/zinc/88/08/24/537880824.db2.gz OMDIGNROAHJYAR-UHFFFAOYSA-N 0 0 164.208 1.007 10 30 ADEERN C=CCCn1cc(N)cc1C(=O)OC 711301518 537880848 /nfs/dbraw/zinc/88/08/48/537880848.db2.gz XYKXSLVMBAJMQS-UHFFFAOYSA-N 0 0 194.234 1.433 10 30 ADEERN Cc1cc(C2CC2)n2ncc(C#N)c2n1 712079035 537881234 /nfs/dbraw/zinc/88/12/34/537881234.db2.gz LPYFYYSTLGWINF-UHFFFAOYSA-N 0 0 198.229 1.787 10 30 ADEERN C[Si](C)(C)C#C[C@H](O)c1cn[nH]c1 713819903 537881303 /nfs/dbraw/zinc/88/13/03/537881303.db2.gz YDHUWDGSGNIZFY-VIFPVBQESA-N 0 0 194.310 1.324 10 30 ADEERN CC(C)c1ncc(CC#N)o1 82408429 537881399 /nfs/dbraw/zinc/88/13/99/537881399.db2.gz OUCDSSDQYLLQJB-UHFFFAOYSA-N 0 0 150.181 1.864 10 30 ADEERN C=CCCCn1nc(N)cc1C 711325327 537881637 /nfs/dbraw/zinc/88/16/37/537881637.db2.gz FMNJQGKCHFCETO-UHFFFAOYSA-N 0 0 165.240 1.740 10 30 ADEERN C[Si](C)(C)C#C[C@@H](O)c1cn[nH]c1 713819902 537881996 /nfs/dbraw/zinc/88/19/96/537881996.db2.gz YDHUWDGSGNIZFY-SECBINFHSA-N 0 0 194.310 1.324 10 30 ADEERN C[C@@H](CC(C)(C)C#N)n1cnc(N)n1 710012441 537882250 /nfs/dbraw/zinc/88/22/50/537882250.db2.gz YPHJQZPAONPPJN-ZETCQYMHSA-N 0 0 193.254 1.361 10 30 ADEERN CCO/C=C/C(=O)c1cn(CC)nn1 715009990 537886444 /nfs/dbraw/zinc/88/64/44/537886444.db2.gz OCOZICSCMNZOHK-AATRIKPKSA-N 0 0 195.222 1.031 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)c1cn[nH]c1 715029044 537884236 /nfs/dbraw/zinc/88/42/36/537884236.db2.gz NLFZLQTWLFKSIO-VXNVDRBHSA-N 0 0 166.224 1.655 10 30 ADEERN CN(C)/C=C1/Cc2cccnc2C1=O 716171643 537884459 /nfs/dbraw/zinc/88/44/59/537884459.db2.gz LSCKPZVPYHUYQU-CLFYSBASSA-N 0 0 188.230 1.266 10 30 ADEERN CCO/C=C/C(=O)c1ccncc1 82545906 537884607 /nfs/dbraw/zinc/88/46/07/537884607.db2.gz DGTHDKLPWIGYDI-VMPITWQZSA-N 0 0 177.203 1.815 10 30 ADEERN C=CC[C@@H](C)n1cc(C)c(N)n1 715024283 537884668 /nfs/dbraw/zinc/88/46/68/537884668.db2.gz SMKMTZAXWCEORU-MRVPVSSYSA-N 0 0 165.240 1.911 10 30 ADEERN CCO/C=C/C(=O)c1cnn(C)c1 82556880 537884680 /nfs/dbraw/zinc/88/46/80/537884680.db2.gz ATZSMZWSVQZUHQ-SNAWJCMRSA-N 0 0 180.207 1.153 10 30 ADEERN CCO/C=C1/Cc2cccnc2C1=O 716171059 537884880 /nfs/dbraw/zinc/88/48/80/537884880.db2.gz JZDIYXJRWRBPKH-CLFYSBASSA-N 0 0 189.214 1.741 10 30 ADEERN COCc1nc(CS)cs1 82686619 537884923 /nfs/dbraw/zinc/88/49/23/537884923.db2.gz RESQYLPOKBOICZ-UHFFFAOYSA-N 0 0 175.278 1.719 10 30 ADEERN CC1(C)CCCCC(C=O)=C1O 719287539 537885254 /nfs/dbraw/zinc/88/52/54/537885254.db2.gz WZSVKDQGQAHNNU-MRVPVSSYSA-N 0 0 168.236 1.971 10 30 ADEERN C=CC[C@H](C)n1cc(N)c(C)n1 715070593 537885324 /nfs/dbraw/zinc/88/53/24/537885324.db2.gz SKNOZUUNVUMJJG-ZETCQYMHSA-N 0 0 165.240 1.911 10 30 ADEERN C=CC[C@H](C)[C@@H](O)c1cn[nH]c1 715029042 537885286 /nfs/dbraw/zinc/88/52/86/537885286.db2.gz NLFZLQTWLFKSIO-IONNQARKSA-N 0 0 166.224 1.655 10 30 ADEERN C=CC[C@@H](C)n1cc(N)c(C)n1 715070590 537885541 /nfs/dbraw/zinc/88/55/41/537885541.db2.gz SKNOZUUNVUMJJG-SSDOTTSWSA-N 0 0 165.240 1.911 10 30 ADEERN C=CC[C@H](C)n1cc(C)c(N)n1 715024284 537885799 /nfs/dbraw/zinc/88/57/99/537885799.db2.gz SMKMTZAXWCEORU-QMMMGPOBSA-N 0 0 165.240 1.911 10 30 ADEERN C=CC[C@@H](C)n1nc(N)cc1C 715023502 537885836 /nfs/dbraw/zinc/88/58/36/537885836.db2.gz NEXLKMAFYRSGRV-SSDOTTSWSA-N 0 0 165.240 1.911 10 30 ADEERN C=CC[C@H](C)[C@H](O)c1cn[nH]c1 715029040 537885858 /nfs/dbraw/zinc/88/58/58/537885858.db2.gz NLFZLQTWLFKSIO-CBAPKCEASA-N 0 0 166.224 1.655 10 30 ADEERN Cc1ncc(CS)s1 82688939 537885967 /nfs/dbraw/zinc/88/59/67/537885967.db2.gz VBGMTSIXCKNGSX-UHFFFAOYSA-N 0 0 145.252 1.881 10 30 ADEERN C=CC[C@@H](C)[C@H](O)c1cn[nH]c1 715029039 537885985 /nfs/dbraw/zinc/88/59/85/537885985.db2.gz NLFZLQTWLFKSIO-APPZFPTMSA-N 0 0 166.224 1.655 10 30 ADEERN C=CC[C@H](C)n1nc(N)cc1C 715023504 537886000 /nfs/dbraw/zinc/88/60/00/537886000.db2.gz NEXLKMAFYRSGRV-ZETCQYMHSA-N 0 0 165.240 1.911 10 30 ADEERN CCO/C=C/C(=O)c1ccccn1 82545903 537886051 /nfs/dbraw/zinc/88/60/51/537886051.db2.gz QRPGFDRXXBWZNN-SOFGYWHQSA-N 0 0 177.203 1.815 10 30 ADEERN CC1(C)CCCCC(C=O)=C1O 719287542 537886238 /nfs/dbraw/zinc/88/62/38/537886238.db2.gz WZSVKDQGQAHNNU-QMMMGPOBSA-N 0 0 168.236 1.971 10 30 ADEERN CCO/C=C/C(=O)c1cnn(CC)c1 82556878 537886761 /nfs/dbraw/zinc/88/67/61/537886761.db2.gz NAYYPOANIQNING-AATRIKPKSA-N 0 0 194.234 1.636 10 30 ADEERN Cc1cn(C)nc1CS 723937158 537889024 /nfs/dbraw/zinc/88/90/24/537889024.db2.gz OJKRTMVLYDIRSK-UHFFFAOYSA-N 0 0 142.227 1.158 10 30 ADEERN C=C1CCC(CS(N)(=O)=O)CC1 724584624 537889265 /nfs/dbraw/zinc/88/92/65/537889265.db2.gz SOBZIDWQIHQFKG-UHFFFAOYSA-N 0 0 189.280 1.021 10 30 ADEERN Cc1c(C#N)c(N)nc2ccc(O)cc12 725244444 537891391 /nfs/dbraw/zinc/89/13/91/537891391.db2.gz PWXFMJTZHVGSSR-UHFFFAOYSA-N 0 0 199.213 1.703 10 30 ADEERN COC(=O)c1oc(CS)cc1C 725244357 537891553 /nfs/dbraw/zinc/89/15/53/537891553.db2.gz MZKXJUXQUBMGPP-UHFFFAOYSA-N 0 0 186.232 1.804 10 30 ADEERN FC(F)(F)c1nc(CS)no1 725244269 537891931 /nfs/dbraw/zinc/89/19/31/537891931.db2.gz LGNDUYDKGUMUIR-UHFFFAOYSA-N 0 0 184.142 1.518 10 30 ADEERN C[C@]1(CC=O)CCCCO1 725244027 537891976 /nfs/dbraw/zinc/89/19/76/537891976.db2.gz NCLJIHJUAHYABJ-MRVPVSSYSA-N 0 0 142.198 1.535 10 30 ADEERN Cn1c(CS)nnc1C1CC1 725243924 537892174 /nfs/dbraw/zinc/89/21/74/537892174.db2.gz DGHQLCWEMNPZNT-UHFFFAOYSA-N 0 0 169.253 1.122 10 30 ADEERN COc1nscc1CS 725243873 537892274 /nfs/dbraw/zinc/89/22/74/537892274.db2.gz BJRZNSQALJXNDG-UHFFFAOYSA-N 0 0 161.251 1.582 10 30 ADEERN FC(F)(F)Cc1noc(CS)n1 725244412 537892614 /nfs/dbraw/zinc/89/26/14/537892614.db2.gz OBKUYAIPJPHWET-UHFFFAOYSA-N 0 0 198.169 1.604 10 30 ADEERN SCc1nc(C2CCC2)no1 725244394 537892762 /nfs/dbraw/zinc/89/27/62/537892762.db2.gz NHCQOFBWVCFBKB-UHFFFAOYSA-N 0 0 170.237 1.767 10 30 ADEERN COC(=O)c1ccoc1CS 725244800 537892895 /nfs/dbraw/zinc/89/28/95/537892895.db2.gz XSBPQQYZGBURBB-UHFFFAOYSA-N 0 0 172.205 1.496 10 30 ADEERN C[C@@]1(CC=O)CCCCO1 725244038 537893068 /nfs/dbraw/zinc/89/30/68/537893068.db2.gz NCLJIHJUAHYABJ-QMMMGPOBSA-N 0 0 142.198 1.535 10 30 ADEERN Cc1coc(C#N)c1 83267226 537893278 /nfs/dbraw/zinc/89/32/78/537893278.db2.gz IHSJVRLWGOHIIG-UHFFFAOYSA-N 0 0 107.112 1.460 10 30 ADEERN CCO/C=C/C(=O)c1nccs1 83142524 537893502 /nfs/dbraw/zinc/89/35/02/537893502.db2.gz PURKYYIRMBFFCZ-HWKANZROSA-N 0 0 183.232 1.876 10 30 ADEERN FC(F)(F)Cn1ccnc1CS 725244687 537893746 /nfs/dbraw/zinc/89/37/46/537893746.db2.gz RGEMVTCDWMQWMJ-UHFFFAOYSA-N 0 0 196.197 1.875 10 30 ADEERN Cc1cccc2ncc(C#N)n12 83269049 537893983 /nfs/dbraw/zinc/89/39/83/537893983.db2.gz BMHPDTVBFZAKSC-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN CC(C)(C)c1nnc(CS)o1 725244632 537894051 /nfs/dbraw/zinc/89/40/51/537894051.db2.gz QCEUZSVEERHVGR-UHFFFAOYSA-N 0 0 172.253 1.797 10 30 ADEERN CCCn1c(C)nnc1CS 725243879 537894099 /nfs/dbraw/zinc/89/40/99/537894099.db2.gz BOMAVYVKDABQID-UHFFFAOYSA-N 0 0 171.269 1.426 10 30 ADEERN Cc1nc(C)c(CS)[nH]1 725243876 537894158 /nfs/dbraw/zinc/89/41/58/537894158.db2.gz BKBAPZZSFTVJCA-UHFFFAOYSA-N 0 0 142.227 1.456 10 30 ADEERN C/C=C1\C(=O)CC1(C)C 725246492 537894962 /nfs/dbraw/zinc/89/49/62/537894962.db2.gz XHWFDRLLPAXSHY-GQCTYLIASA-N 0 0 124.183 1.932 10 30 ADEERN C/C=C1\OC(C)(C)OCC1=O 725244862 537895029 /nfs/dbraw/zinc/89/50/29/537895029.db2.gz BTRIWSHLKLRPKV-DAXSKMNVSA-N 0 0 156.181 1.242 10 30 ADEERN C/C=C1/CC2(CCC1=O)OCCO2 725245136 537895195 /nfs/dbraw/zinc/89/51/95/537895195.db2.gz FJVNYPIKYVOPGQ-WAPJZHGLSA-N 0 0 182.219 1.429 10 30 ADEERN Cc1nn(C)c(Cl)c1CS 725246422 537895421 /nfs/dbraw/zinc/89/54/21/537895421.db2.gz VKKJDVHUUGBMJB-UHFFFAOYSA-N 0 0 176.672 1.812 10 30 ADEERN C/C=C1\C[C@@H](OC)CCC1=O 725245529 537895451 /nfs/dbraw/zinc/89/54/51/537895451.db2.gz JQISWENGZASMFW-DKCNVOGISA-N 0 0 154.209 1.701 10 30 ADEERN SC[C@H]1COC2(CCCC2)O1 725244921 537895573 /nfs/dbraw/zinc/89/55/73/537895573.db2.gz CBXNPZZJAJJSPI-SSDOTTSWSA-N 0 0 174.265 1.602 10 30 ADEERN SC[C@@H]1COC2(CCCC2)O1 725244952 537895690 /nfs/dbraw/zinc/89/56/90/537895690.db2.gz CBXNPZZJAJJSPI-ZETCQYMHSA-N 0 0 174.265 1.602 10 30 ADEERN C/C=C1\C[C@@H](C(=O)OC)CCC1=O 725246602 537895749 /nfs/dbraw/zinc/89/57/49/537895749.db2.gz YWCONFZPHMHQOH-DKCNVOGISA-N 0 0 182.219 1.475 10 30 ADEERN C/C=C1/CN(CC2CC2)CCC1=O 725246601 537895997 /nfs/dbraw/zinc/89/59/97/537895997.db2.gz YWCKZQYKPNSOAU-SGAXSIHGSA-N 0 0 179.263 1.618 10 30 ADEERN C/C=C1\CN(CC)CCC1=O 725246433 537896201 /nfs/dbraw/zinc/89/62/01/537896201.db2.gz VQJTXPLZOUYFSU-FPYGCLRLSA-N 0 0 153.225 1.227 10 30 ADEERN C/C=C1\C[C@H](OC)CCC1=O 725245531 537896324 /nfs/dbraw/zinc/89/63/24/537896324.db2.gz JQISWENGZASMFW-HOOMWESVSA-N 0 0 154.209 1.701 10 30 ADEERN C/C=C1/CN(C2CC2)CCC1=O 725245624 537896361 /nfs/dbraw/zinc/89/63/61/537896361.db2.gz LEKFEUKKBQIDQS-WAPJZHGLSA-N 0 0 165.236 1.370 10 30 ADEERN SCc1nc(-c2ccccn2)no1 725245635 537896651 /nfs/dbraw/zinc/89/66/51/537896651.db2.gz LFXWXYFEMKGBCI-UHFFFAOYSA-N 0 0 193.231 1.561 10 30 ADEERN C/C=C1\C[C@H](C(=O)OC)CCC1=O 725246603 537896661 /nfs/dbraw/zinc/89/66/61/537896661.db2.gz YWCONFZPHMHQOH-HOOMWESVSA-N 0 0 182.219 1.475 10 30 ADEERN C/C=C1\CN(CCC)CCC1=O 725245612 537897028 /nfs/dbraw/zinc/89/70/28/537897028.db2.gz KZPQEBZUIDMUIV-RUDMXATFSA-N 0 0 167.252 1.618 10 30 ADEERN COC(=O)c1cc(CS)oc1C 725245855 537897148 /nfs/dbraw/zinc/89/71/48/537897148.db2.gz MVUDVIRVEKCWEM-UHFFFAOYSA-N 0 0 186.232 1.804 10 30 ADEERN SCc1cn2cccnc2n1 725245895 537897332 /nfs/dbraw/zinc/89/73/32/537897332.db2.gz NRFDRQFCWINVIG-UHFFFAOYSA-N 0 0 165.221 1.159 10 30 ADEERN C/C=C1\CN(C(C)C)CCC1=O 725245384 537897357 /nfs/dbraw/zinc/89/73/57/537897357.db2.gz HRKLLCAGSCTKCN-RUDMXATFSA-N 0 0 167.252 1.616 10 30 ADEERN CC[C@@H](C#N)n1cc(N)c(C)cc1=O 725247406 537898634 /nfs/dbraw/zinc/89/86/34/537898634.db2.gz SIXIJYIKXQGPGL-QMMMGPOBSA-N 0 0 191.234 1.214 10 30 ADEERN N#Cc1cccc(Cn2cnc(N)c2)c1 725247609 537898900 /nfs/dbraw/zinc/89/89/00/537898900.db2.gz RWEMQXKPVMXHBG-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN CC[C@@H](C#N)n1c(C)c(N)ccc1=O 725247214 537899029 /nfs/dbraw/zinc/89/90/29/537899029.db2.gz BZUVTZWJUXGPTI-QMMMGPOBSA-N 0 0 191.234 1.214 10 30 ADEERN N#CCC1(Cn2cnc(N)c2)CC1 725248459 537899293 /nfs/dbraw/zinc/89/92/93/537899293.db2.gz BRCLZPBVUUODIF-UHFFFAOYSA-N 0 0 176.223 1.159 10 30 ADEERN N#Cc1ccc(Cn2cnc(N)c2)cc1 725247274 537900528 /nfs/dbraw/zinc/90/05/28/537900528.db2.gz FWJABZAYQYSXTE-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN CC(C)(C#N)CCn1cnc(N)c1 725248565 537901198 /nfs/dbraw/zinc/90/11/98/537901198.db2.gz WKXRYXQAQFSMQK-UHFFFAOYSA-N 0 0 178.239 1.405 10 30 ADEERN CC[C@H](C#N)n1cc(N)c(C)cc1=O 725247405 537901550 /nfs/dbraw/zinc/90/15/50/537901550.db2.gz SIXIJYIKXQGPGL-MRVPVSSYSA-N 0 0 191.234 1.214 10 30 ADEERN N#Cc1ccccc1Cn1cnc(N)c1 725247200 537901591 /nfs/dbraw/zinc/90/15/91/537901591.db2.gz BMVKZAOKVCWZOH-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN CC[C@H](C#N)n1c(C)c(N)ccc1=O 725247212 537902445 /nfs/dbraw/zinc/90/24/45/537902445.db2.gz BZUVTZWJUXGPTI-MRVPVSSYSA-N 0 0 191.234 1.214 10 30 ADEERN CC(C)(C#N)CCCn1cc(N)cn1 83641179 537902795 /nfs/dbraw/zinc/90/27/95/537902795.db2.gz IDELLMJPKUBYFC-UHFFFAOYSA-N 0 0 192.266 1.795 10 30 ADEERN CC(C)(C#N)CCn1cc(N)cn1 83638969 537903367 /nfs/dbraw/zinc/90/33/67/537903367.db2.gz QLZVDGJJUDSGSM-UHFFFAOYSA-N 0 0 178.239 1.405 10 30 ADEERN CCO/C=C/C(=O)c1cn(C)nc1C 83569941 537903763 /nfs/dbraw/zinc/90/37/63/537903763.db2.gz JHKWIQHUOWQPIA-AATRIKPKSA-N 0 0 194.234 1.461 10 30 ADEERN CC(C)(C#N)CCCn1cnc(N)n1 83641184 537903920 /nfs/dbraw/zinc/90/39/20/537903920.db2.gz LXFCGGPPQVOHMM-UHFFFAOYSA-N 0 0 193.254 1.190 10 30 ADEERN CC(C)(C#N)CCCn1ccc(N)n1 83641183 537904210 /nfs/dbraw/zinc/90/42/10/537904210.db2.gz FWBBYHAHDURSMD-UHFFFAOYSA-N 0 0 192.266 1.795 10 30 ADEERN N#CCCCCn1cnc(N)c1 725248809 537904230 /nfs/dbraw/zinc/90/42/30/537904230.db2.gz UREJTEALTMYQSI-UHFFFAOYSA-N 0 0 164.212 1.159 10 30 ADEERN COC(=O)[C@H]1O[C@]1(C)CCC(C)C 84324173 537904785 /nfs/dbraw/zinc/90/47/85/537904785.db2.gz PRSYUHQRJNORIQ-PSASIEDQSA-N 0 0 186.251 1.753 10 30 ADEERN CCCC[C@]1(CC)O[C@H]1C(=O)OC 84324149 537905211 /nfs/dbraw/zinc/90/52/11/537905211.db2.gz VPUXVCHHATVXTC-WPRPVWTQSA-N 0 0 186.251 1.897 10 30 ADEERN CCCC[C@]1(CC)O[C@@H]1C(=O)OC 84324151 537905563 /nfs/dbraw/zinc/90/55/63/537905563.db2.gz VPUXVCHHATVXTC-SCZZXKLOSA-N 0 0 186.251 1.897 10 30 ADEERN COC(=O)[C@@H]1O[C@]1(C)CCC(C)C 84324170 537905734 /nfs/dbraw/zinc/90/57/34/537905734.db2.gz PRSYUHQRJNORIQ-WCBMZHEXSA-N 0 0 186.251 1.753 10 30 ADEERN CC(C)(C#N)CCCn1cnc(N)c1 725248912 537905740 /nfs/dbraw/zinc/90/57/40/537905740.db2.gz YTXGVASCKAGNJM-UHFFFAOYSA-N 0 0 192.266 1.795 10 30 ADEERN COC(=O)[C@H]1O[C@@]1(C)CCC(C)C 84324174 537906099 /nfs/dbraw/zinc/90/60/99/537906099.db2.gz PRSYUHQRJNORIQ-SCZZXKLOSA-N 0 0 186.251 1.753 10 30 ADEERN CCCC[C@@]1(CC)O[C@@H]1C(=O)OC 84324150 537906926 /nfs/dbraw/zinc/90/69/26/537906926.db2.gz VPUXVCHHATVXTC-PSASIEDQSA-N 0 0 186.251 1.897 10 30 ADEERN C[C@@H](CCC#N)n1ccc(=O)c(N)c1 725249522 537907111 /nfs/dbraw/zinc/90/71/11/537907111.db2.gz QHPIFBJWYZTWTM-QMMMGPOBSA-N 0 0 191.234 1.295 10 30 ADEERN C=CC[C@@H](C)n1cc(N)ccc1=O 725249375 537907209 /nfs/dbraw/zinc/90/72/09/537907209.db2.gz CCDOIIJHBXDTPX-MRVPVSSYSA-N 0 0 178.235 1.568 10 30 ADEERN C=CC[C@@H](C)n1ncc(N)c1C 725249401 537907417 /nfs/dbraw/zinc/90/74/17/537907417.db2.gz LQQKFOLFAURWNN-SSDOTTSWSA-N 0 0 165.240 1.911 10 30 ADEERN C=CC[C@H](C)n1ccc(=O)c(N)c1 725249380 537907611 /nfs/dbraw/zinc/90/76/11/537907611.db2.gz DAZGQPNLTIIZDG-QMMMGPOBSA-N 0 0 178.235 1.568 10 30 ADEERN C=CC[C@H](C)n1ncc(N)c1C 725249402 537907645 /nfs/dbraw/zinc/90/76/45/537907645.db2.gz LQQKFOLFAURWNN-ZETCQYMHSA-N 0 0 165.240 1.911 10 30 ADEERN C=CC[C@@H](C)n1cccc(N)c1=O 725249371 537907656 /nfs/dbraw/zinc/90/76/56/537907656.db2.gz ARROQCBLYIZGBP-MRVPVSSYSA-N 0 0 178.235 1.568 10 30 ADEERN C=CC[C@H](C)n1cc(N)c(C)cc1=O 725249396 537907688 /nfs/dbraw/zinc/90/76/88/537907688.db2.gz KSOAWACQEBRLNL-VIFPVBQESA-N 0 0 192.262 1.876 10 30 ADEERN CC[C@H](C#N)n1ncc(N)c1C 725249439 537908136 /nfs/dbraw/zinc/90/81/36/537908136.db2.gz NVCGLWJSRFSOBN-SSDOTTSWSA-N 0 0 164.212 1.248 10 30 ADEERN CCCCCCCn1ncc(N)n1 725249793 537908185 /nfs/dbraw/zinc/90/81/85/537908185.db2.gz MQLMWVFQLPCXHF-UHFFFAOYSA-N 0 0 182.271 1.831 10 30 ADEERN COC(=O)[C@@H]1O[C@@]1(C)CCC(C)C 84324172 537908211 /nfs/dbraw/zinc/90/82/11/537908211.db2.gz PRSYUHQRJNORIQ-WPRPVWTQSA-N 0 0 186.251 1.753 10 30 ADEERN C[C@@H](CCC#N)n1cc(N)ccc1=O 725249559 537908260 /nfs/dbraw/zinc/90/82/60/537908260.db2.gz YPWCPCZRHYRXLV-QMMMGPOBSA-N 0 0 191.234 1.295 10 30 ADEERN C[C@H](CCC#N)n1ccc(=O)c(N)c1 725249521 537908272 /nfs/dbraw/zinc/90/82/72/537908272.db2.gz QHPIFBJWYZTWTM-MRVPVSSYSA-N 0 0 191.234 1.295 10 30 ADEERN CCCC[C@@]1(CC)O[C@H]1C(=O)OC 84324148 537908289 /nfs/dbraw/zinc/90/82/89/537908289.db2.gz VPUXVCHHATVXTC-WCBMZHEXSA-N 0 0 186.251 1.897 10 30 ADEERN C=CC[C@H](C)n1cc(N)ccc1=O 725249376 537908418 /nfs/dbraw/zinc/90/84/18/537908418.db2.gz CCDOIIJHBXDTPX-QMMMGPOBSA-N 0 0 178.235 1.568 10 30 ADEERN Cc1c(N)cnn1[C@H](C)CCC#N 725249385 537908527 /nfs/dbraw/zinc/90/85/27/537908527.db2.gz IGNORJIWYRCSGS-SSDOTTSWSA-N 0 0 178.239 1.639 10 30 ADEERN C=CC[C@@H](C)n1ccc(=O)c(N)c1 725249379 537908585 /nfs/dbraw/zinc/90/85/85/537908585.db2.gz DAZGQPNLTIIZDG-MRVPVSSYSA-N 0 0 178.235 1.568 10 30 ADEERN C[C@H](CCC#N)n1cc(N)ccc1=O 725249558 537908625 /nfs/dbraw/zinc/90/86/25/537908625.db2.gz YPWCPCZRHYRXLV-MRVPVSSYSA-N 0 0 191.234 1.295 10 30 ADEERN C[C@@H](CCC#N)n1cccc(N)c1=O 725249563 537908644 /nfs/dbraw/zinc/90/86/44/537908644.db2.gz ZUWIUIFZBFSGIW-QMMMGPOBSA-N 0 0 191.234 1.295 10 30 ADEERN C=CC[C@H](C)n1cccc(N)c1=O 725249372 537908677 /nfs/dbraw/zinc/90/86/77/537908677.db2.gz ARROQCBLYIZGBP-QMMMGPOBSA-N 0 0 178.235 1.568 10 30 ADEERN C=CC[C@H](C)n1c(C)c(N)ccc1=O 725249382 537908696 /nfs/dbraw/zinc/90/86/96/537908696.db2.gz GRMBYARTGNNCAS-QMMMGPOBSA-N 0 0 192.262 1.876 10 30 ADEERN C=CC[C@@H](C)n1cc(N)c(C)cc1=O 725249395 537908730 /nfs/dbraw/zinc/90/87/30/537908730.db2.gz KSOAWACQEBRLNL-SECBINFHSA-N 0 0 192.262 1.876 10 30 ADEERN Cc1c(N)cnn1[C@@H](C)CCC#N 725249386 537908741 /nfs/dbraw/zinc/90/87/41/537908741.db2.gz IGNORJIWYRCSGS-ZETCQYMHSA-N 0 0 178.239 1.639 10 30 ADEERN CC[C@@H](C#N)n1ncc(N)c1C 725249440 537908907 /nfs/dbraw/zinc/90/89/07/537908907.db2.gz NVCGLWJSRFSOBN-ZETCQYMHSA-N 0 0 164.212 1.248 10 30 ADEERN C=CC[C@@H](C)n1c(C)c(N)ccc1=O 725249381 537908917 /nfs/dbraw/zinc/90/89/17/537908917.db2.gz GRMBYARTGNNCAS-MRVPVSSYSA-N 0 0 192.262 1.876 10 30 ADEERN CCOC(=O)[C@@H]1O[C@@]12CC[C@@H](CC)C2 84324538 537909356 /nfs/dbraw/zinc/90/93/56/537909356.db2.gz APEVDGZQZUVKEI-WCABBAIRSA-N 0 0 198.262 1.897 10 30 ADEERN C[C@H](CCC#N)n1cccc(N)c1=O 725249562 537909607 /nfs/dbraw/zinc/90/96/07/537909607.db2.gz ZUWIUIFZBFSGIW-MRVPVSSYSA-N 0 0 191.234 1.295 10 30 ADEERN CCOC(=O)[C@@H]1O[C@@]1(C)C1CCCC1 84324437 537909814 /nfs/dbraw/zinc/90/98/14/537909814.db2.gz SUILHDHYBWESCA-ONGXEEELSA-N 0 0 198.262 1.897 10 30 ADEERN CCOC(=O)[C@H]1O[C@@]1(C)C1CCCC1 84324435 537910289 /nfs/dbraw/zinc/91/02/89/537910289.db2.gz SUILHDHYBWESCA-KOLCDFICSA-N 0 0 198.262 1.897 10 30 ADEERN CCOC(=O)[C@@H]1O[C@@]12CC[C@H](CC)C2 84324540 537910597 /nfs/dbraw/zinc/91/05/97/537910597.db2.gz APEVDGZQZUVKEI-ATZCPNFKSA-N 0 0 198.262 1.897 10 30 ADEERN C=CCSCc1cc[nH]n1 725250399 537910861 /nfs/dbraw/zinc/91/08/61/537910861.db2.gz FBBXVSIXMIJOPW-UHFFFAOYSA-N 0 0 154.238 1.829 10 30 ADEERN C[C@H](CC(C)(C)C#N)n1cc(N)nn1 725249929 537910877 /nfs/dbraw/zinc/91/08/77/537910877.db2.gz QQVBNXNITYITQO-SSDOTTSWSA-N 0 0 193.254 1.361 10 30 ADEERN CCOC(=O)[C@H]1O[C@]1(C)C1CCCC1 84324432 537911141 /nfs/dbraw/zinc/91/11/41/537911141.db2.gz SUILHDHYBWESCA-MWLCHTKSSA-N 0 0 198.262 1.897 10 30 ADEERN CCOC(=O)[C@@H]1O[C@]1(C)C1CCCC1 84324434 537911179 /nfs/dbraw/zinc/91/11/79/537911179.db2.gz SUILHDHYBWESCA-GXSJLCMTSA-N 0 0 198.262 1.897 10 30 ADEERN CCOC(=O)[C@@H]1O[C@]12CC[C@H](CC)C2 84324544 537911563 /nfs/dbraw/zinc/91/15/63/537911563.db2.gz APEVDGZQZUVKEI-QXEWZRGKSA-N 0 0 198.262 1.897 10 30 ADEERN CCOC(=O)[C@@H]1O[C@]12CC[C@@H](CC)C2 84324542 537911746 /nfs/dbraw/zinc/91/17/46/537911746.db2.gz APEVDGZQZUVKEI-YWVKMMECSA-N 0 0 198.262 1.897 10 30 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538437471 /nfs/dbraw/zinc/43/74/71/538437471.db2.gz HZFQLOHBRVSVPE-UHFFFAOYSA-N 0 0 180.251 1.275 10 30 ADEERN C=CCCCNc1nccc(C)n1 388777623 538437485 /nfs/dbraw/zinc/43/74/85/538437485.db2.gz IPJRDIWXNWBBQV-UHFFFAOYSA-N 0 0 177.251 1.585 10 30 ADEERN C=CC[C@@H](CO)Nc1ccnc(C)n1 388807959 538437614 /nfs/dbraw/zinc/43/76/14/538437614.db2.gz BKGQNSIHAKNVOO-VIFPVBQESA-N 0 0 193.250 1.134 10 30 ADEERN C=CCOCCNc1ccc(F)cn1 388786683 538437775 /nfs/dbraw/zinc/43/77/75/538437775.db2.gz IVZPQUXWYYOQCA-UHFFFAOYSA-N 0 0 196.225 1.257 10 30 ADEERN C=CCCCNc1ncc(F)cn1 388794101 538437777 /nfs/dbraw/zinc/43/77/77/538437777.db2.gz MUQIESZIZFLHEJ-UHFFFAOYSA-N 0 0 181.214 1.416 10 30 ADEERN C=CCCN(C)C(=O)N[C@H]1C[C@@H]1C 388888314 538438156 /nfs/dbraw/zinc/43/81/56/538438156.db2.gz KTORBAMMFWECDV-IUCAKERBSA-N 0 0 182.267 1.612 10 30 ADEERN C=CCCN(C)C(=O)N[C@@H]1C[C@@H]1C 388888312 538438255 /nfs/dbraw/zinc/43/82/55/538438255.db2.gz KTORBAMMFWECDV-DTWKUNHWSA-N 0 0 182.267 1.612 10 30 ADEERN C=CCCN(C)C(=O)N[C@H]1C[C@H]1C 388888310 538438340 /nfs/dbraw/zinc/43/83/40/538438340.db2.gz KTORBAMMFWECDV-BDAKNGLRSA-N 0 0 182.267 1.612 10 30 ADEERN C=CCOCCNC(=O)CC(C)C 388853070 538438480 /nfs/dbraw/zinc/43/84/80/538438480.db2.gz BVWTVWHIMIWCAF-UHFFFAOYSA-N 0 0 185.267 1.351 10 30 ADEERN C=C(CC)C[N@@H+]1C[C@H](OC)C[C@H]1CO 389196351 538438700 /nfs/dbraw/zinc/43/87/00/538438700.db2.gz AVVQYRDRTZMMFT-WDEREUQCSA-N 0 0 199.294 1.034 10 30 ADEERN C=C(CC)C[N@@H+]1C[C@@H](OC)C[C@H]1CO 389196350 538438813 /nfs/dbraw/zinc/43/88/13/538438813.db2.gz AVVQYRDRTZMMFT-QWRGUYRKSA-N 0 0 199.294 1.034 10 30 ADEERN C=C(C)CCN[C@@H](C)c1ncn(C)n1 389202041 538439343 /nfs/dbraw/zinc/43/93/43/538439343.db2.gz DVWSEFVODYZWNC-VIFPVBQESA-N 0 0 194.282 1.432 10 30 ADEERN C=CC[C@@H](CO)Nc1ncccc1F 389263924 538439606 /nfs/dbraw/zinc/43/96/06/538439606.db2.gz HNZQOWNWVKKHOH-QMMMGPOBSA-N 0 0 196.225 1.570 10 30 ADEERN C=C(C)CCN[C@H](C)c1ncn(C)n1 389202035 538439389 /nfs/dbraw/zinc/43/93/89/538439389.db2.gz 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/nfs/dbraw/zinc/01/65/78/757016578.db2.gz WJNDCJBNJNUTAK-UHFFFAOYSA-N 0 0 193.250 1.863 10 30 ADEERN C=C(C)CNc1ccc(C(N)=O)cn1 167626897 757016614 /nfs/dbraw/zinc/01/66/14/757016614.db2.gz RRKXTLDGUVNGAL-UHFFFAOYSA-N 0 0 191.234 1.169 10 30 ADEERN C=C(C)C[NH2+]Cc1cncn1CCC 167476680 757016640 /nfs/dbraw/zinc/01/66/40/757016640.db2.gz YDAMFCRWGYHZMH-UHFFFAOYSA-N 0 0 193.294 1.959 10 30 ADEERN C=C(C)CNC(=O)c1ccncc1O 167612900 757016820 /nfs/dbraw/zinc/01/68/20/757016820.db2.gz KCCBWDKDZFALIW-UHFFFAOYSA-N 0 0 192.218 1.093 10 30 ADEERN C=C(C)CNc1cc(OC)nc(C)n1 167625563 757016805 /nfs/dbraw/zinc/01/68/05/757016805.db2.gz WFKKYXOHAVEKHF-UHFFFAOYSA-N 0 0 193.250 1.782 10 30 ADEERN C=C(C)CNc1ccnc(C(N)=O)c1 167634957 757017125 /nfs/dbraw/zinc/01/71/25/757017125.db2.gz PEHDCKPNPCZPMS-UHFFFAOYSA-N 0 0 191.234 1.169 10 30 ADEERN C=CCCNC(=O)NCC(F)(F)F 169007382 757017825 /nfs/dbraw/zinc/01/78/25/757017825.db2.gz XHXKWPDITAKTHI-UHFFFAOYSA-N 0 0 196.172 1.424 10 30 ADEERN C=CCCNC(=O)OCC(C)C 169007129 757018598 /nfs/dbraw/zinc/01/85/98/757018598.db2.gz XKCYOLWBJWRFGC-UHFFFAOYSA-N 0 0 171.240 1.945 10 30 ADEERN O=C(NCCS)Oc1ccccc1 170272172 757020608 /nfs/dbraw/zinc/02/06/08/757020608.db2.gz XDYKHMHVAGOYFA-UHFFFAOYSA-N 0 0 197.259 1.705 10 30 ADEERN COC(=O)Nc1oc(C)c(C)c1C#N 170500440 757021197 /nfs/dbraw/zinc/02/11/97/757021197.db2.gz VKKKKQZTBNJBAG-UHFFFAOYSA-N 0 0 194.190 1.946 10 30 ADEERN CC(C)(C)NC(=O)NCCS 170282790 757021561 /nfs/dbraw/zinc/02/15/61/757021561.db2.gz KHYSYRYZSRFMIN-UHFFFAOYSA-N 0 0 176.285 1.014 10 30 ADEERN CC[C@H](C)NC(=O)CCS 170230637 757021735 /nfs/dbraw/zinc/02/17/35/757021735.db2.gz GCRDNSYCKWAVJC-LURJTMIESA-N 0 0 161.270 1.221 10 30 ADEERN C=CCNC(=S)Nc1cc(C)no1 170296701 757021958 /nfs/dbraw/zinc/02/19/58/757021958.db2.gz SCLJIDGHHBGNGX-UHFFFAOYSA-N 0 0 197.263 1.455 10 30 ADEERN CCCN(CCC)C(=O)CCS 170230902 757022114 /nfs/dbraw/zinc/02/21/14/757022114.db2.gz ZORBKOBFLVFFDH-UHFFFAOYSA-N 0 0 189.324 1.955 10 30 ADEERN CC[C@@H](C)NC(=O)CCS 170230635 757022191 /nfs/dbraw/zinc/02/21/91/757022191.db2.gz GCRDNSYCKWAVJC-ZCFIWIBFSA-N 0 0 161.270 1.221 10 30 ADEERN CC(C)COC(=O)NCCS 170273778 757022224 /nfs/dbraw/zinc/02/22/24/757022224.db2.gz LTZXRCUEKCEGAV-UHFFFAOYSA-N 0 0 177.269 1.298 10 30 ADEERN C=CCNC(=O)Nc1cccnc1C 170282475 757022355 /nfs/dbraw/zinc/02/23/55/757022355.db2.gz WXDVLNGYQDIFQM-UHFFFAOYSA-N 0 0 191.234 1.698 10 30 ADEERN C=CCOC(=O)N1C[C@H]2C[C@H]2C1 170277416 757022446 /nfs/dbraw/zinc/02/24/46/757022446.db2.gz CBAPUSOHDNBAEW-OCAPTIKFSA-N 0 0 167.208 1.261 10 30 ADEERN C=CCOC(=O)Nc1ccnn1C 170277248 757022609 /nfs/dbraw/zinc/02/26/09/757022609.db2.gz PWNCFMMMOBOJMH-UHFFFAOYSA-N 0 0 181.195 1.155 10 30 ADEERN C=CCOC(=O)Nc1cc(C)no1 170277232 757022721 /nfs/dbraw/zinc/02/27/21/757022721.db2.gz ABDQKXKTAXQZSU-UHFFFAOYSA-N 0 0 182.179 1.718 10 30 ADEERN C#CCOc1ccccc1NC(N)=O 197003263 757025158 /nfs/dbraw/zinc/02/51/58/757025158.db2.gz DCPSMBZPEWGNDD-UHFFFAOYSA-N 0 0 190.202 1.189 10 30 ADEERN C=CCCN(C)C(=O)CSC 196692708 757025654 /nfs/dbraw/zinc/02/56/54/757025654.db2.gz IPRGCBFMVJHGRB-UHFFFAOYSA-N 0 0 173.281 1.384 10 30 ADEERN C#C[C@H](CCC)NC(=O)C=C 229933843 757035275 /nfs/dbraw/zinc/03/52/75/757035275.db2.gz CGWZBYVVXAFBND-MRVPVSSYSA-N 0 0 151.209 1.091 10 30 ADEERN C#C[C@@H](CCC)NC(=O)C=C 229933839 757035548 /nfs/dbraw/zinc/03/55/48/757035548.db2.gz CGWZBYVVXAFBND-QMMMGPOBSA-N 0 0 151.209 1.091 10 30 ADEERN C=CCSCCNc1nc(C)no1 231954814 757037676 /nfs/dbraw/zinc/03/76/76/757037676.db2.gz FYFGZLFIKFMZOH-UHFFFAOYSA-N 0 0 199.279 1.709 10 30 ADEERN C#CCSCCNc1nncs1 231958008 757037801 /nfs/dbraw/zinc/03/78/01/757037801.db2.gz WPSSPKPTQSWUJZ-UHFFFAOYSA-N 0 0 199.304 1.316 10 30 ADEERN CC(C)CC(=O)Nc1[nH]cnc1C#N 248236849 757039198 /nfs/dbraw/zinc/03/91/98/757039198.db2.gz MYPMKWXGARBELX-UHFFFAOYSA-N 0 0 192.222 1.266 10 30 ADEERN CCC(=O)Nc1[nH]c(C)c(C)c1C#N 253371389 757040683 /nfs/dbraw/zinc/04/06/83/757040683.db2.gz BCCOUVHOOMZLJM-UHFFFAOYSA-N 0 0 191.234 1.852 10 30 ADEERN C[C@H](C#N)N(C)Cc1cc[nH]c1 258886091 757041497 /nfs/dbraw/zinc/04/14/97/757041497.db2.gz WCPJCSPOCCJFIH-MRVPVSSYSA-N 0 0 163.224 1.359 10 30 ADEERN Cc1coc(C(=O)N(C)[C@H](C)C#N)c1 259835321 757041605 /nfs/dbraw/zinc/04/16/05/757041605.db2.gz FDNZVTSTGSYAOT-MRVPVSSYSA-N 0 0 192.218 1.572 10 30 ADEERN CN(C(=O)CCS)C(C)(C)C 258606179 757041668 /nfs/dbraw/zinc/04/16/68/757041668.db2.gz ABHUYIZLMYQJIV-UHFFFAOYSA-N 0 0 175.297 1.563 10 30 ADEERN CN(C(=O)CCC#N)C(C)(C)C 258681345 757041770 /nfs/dbraw/zinc/04/17/70/757041770.db2.gz LAUDCVLIJPXMQX-UHFFFAOYSA-N 0 0 168.240 1.547 10 30 ADEERN CC(C)CNc1ncc(C#N)cn1 259810635 757041921 /nfs/dbraw/zinc/04/19/21/757041921.db2.gz SOWGDUJMOHOQNW-UHFFFAOYSA-N 0 0 176.223 1.416 10 30 ADEERN CC(=O)N[C@@H](C#N)C1CCCC1 259726972 757042457 /nfs/dbraw/zinc/04/24/57/757042457.db2.gz CZCVWWGKSUOMNQ-VIFPVBQESA-N 0 0 166.224 1.205 10 30 ADEERN Cc1coc(C(=O)N(C)[C@@H](C)C#N)c1 259835331 757042645 /nfs/dbraw/zinc/04/26/45/757042645.db2.gz FDNZVTSTGSYAOT-QMMMGPOBSA-N 0 0 192.218 1.572 10 30 ADEERN N#C[C@H]1CCN(Cc2cnco2)C1 259632614 757042929 /nfs/dbraw/zinc/04/29/29/757042929.db2.gz ALCRPLXDJCJDAQ-MRVPVSSYSA-N 0 0 177.207 1.020 10 30 ADEERN CCN(C)c1cc(C#N)nc(C)n1 258888310 757042987 /nfs/dbraw/zinc/04/29/87/757042987.db2.gz SQGWUYRHVXVLAI-UHFFFAOYSA-N 0 0 176.223 1.113 10 30 ADEERN CCCNc1ncc(C#N)cn1 259725857 757043009 /nfs/dbraw/zinc/04/30/09/757043009.db2.gz MDKSHVLEVLFWQF-UHFFFAOYSA-N 0 0 162.196 1.170 10 30 ADEERN CN(C(=O)C1(C#N)CC1)C(C)(C)C 258846736 757043701 /nfs/dbraw/zinc/04/37/01/757043701.db2.gz DGHHMAXQZYNFEO-UHFFFAOYSA-N 0 0 180.251 1.547 10 30 ADEERN Cc1cc(NCC#N)nc(C(C)C)n1 259562942 757043986 /nfs/dbraw/zinc/04/39/86/757043986.db2.gz VNPMZBMUFQQHGR-UHFFFAOYSA-N 0 0 190.250 1.844 10 30 ADEERN N#CCNc1ccc(C2CCC2)nn1 259141736 757044285 /nfs/dbraw/zinc/04/42/85/757044285.db2.gz DLPCGABZTGBQBO-UHFFFAOYSA-N 0 0 188.234 1.680 10 30 ADEERN N#C[C@@H]1CCN(Cc2cnco2)C1 259632618 757044412 /nfs/dbraw/zinc/04/44/12/757044412.db2.gz ALCRPLXDJCJDAQ-QMMMGPOBSA-N 0 0 177.207 1.020 10 30 ADEERN C[C@@H](C#N)N(C)Cc1cc[nH]c1 258886094 757044480 /nfs/dbraw/zinc/04/44/80/757044480.db2.gz WCPJCSPOCCJFIH-QMMMGPOBSA-N 0 0 163.224 1.359 10 30 ADEERN CC(=O)N[C@H](C#N)C1CCCC1 259726969 757044647 /nfs/dbraw/zinc/04/46/47/757044647.db2.gz CZCVWWGKSUOMNQ-SECBINFHSA-N 0 0 166.224 1.205 10 30 ADEERN Cc1ccnc(NCCCC#N)n1 259334695 757044685 /nfs/dbraw/zinc/04/46/85/757044685.db2.gz GVNQEZMADQJVPK-UHFFFAOYSA-N 0 0 176.223 1.501 10 30 ADEERN N#Cc1ccnc(Nc2cn[nH]c2)c1 259761709 757044757 /nfs/dbraw/zinc/04/47/57/757044757.db2.gz QPFPZUMKBGQIOW-UHFFFAOYSA-N 0 0 185.190 1.420 10 30 ADEERN CC(C)c1cc(N(C)CC#N)ncn1 259297888 757045160 /nfs/dbraw/zinc/04/51/60/757045160.db2.gz DIQHRDLPKQMVSH-UHFFFAOYSA-N 0 0 190.250 1.560 10 30 ADEERN N#CCNc1cc2c(nn1)CCCC2 260152110 757045560 /nfs/dbraw/zinc/04/55/60/757045560.db2.gz KHTIVMVPCVTGOC-UHFFFAOYSA-N 0 0 188.234 1.291 10 30 ADEERN Cc1ccnc(N(C)[C@@H](C)C#N)c1 260204958 757045682 /nfs/dbraw/zinc/04/56/82/757045682.db2.gz QPJYMCOAZPOJAD-VIFPVBQESA-N 0 0 175.235 1.738 10 30 ADEERN Cc1ncnc(NCC#N)c1C 260145387 757045746 /nfs/dbraw/zinc/04/57/46/757045746.db2.gz NRUATBUTSJMDOJ-UHFFFAOYSA-N 0 0 162.196 1.029 10 30 ADEERN N#CCNc1ncc2ncsc2n1 260582531 757045981 /nfs/dbraw/zinc/04/59/81/757045981.db2.gz XFKBKNSNNVSSRF-UHFFFAOYSA-N 0 0 191.219 1.022 10 30 ADEERN CN(CC#N)c1cc(C2CC2)ncn1 260456471 757046001 /nfs/dbraw/zinc/04/60/01/757046001.db2.gz RDRKIFSTFXYRGS-UHFFFAOYSA-N 0 0 188.234 1.314 10 30 ADEERN Cc1ncoc1CN1CC[C@@H](C#N)C1 260155322 757046055 /nfs/dbraw/zinc/04/60/55/757046055.db2.gz SLHDNMJQZIJPBQ-VIFPVBQESA-N 0 0 191.234 1.329 10 30 ADEERN COc1cccc(N(C)[C@@H](C)C#N)n1 260059161 757046070 /nfs/dbraw/zinc/04/60/70/757046070.db2.gz JVLVSFNASPVXBJ-QMMMGPOBSA-N 0 0 191.234 1.438 10 30 ADEERN C[C@@H](C#N)N(C)c1ncccc1F 261127540 757046141 /nfs/dbraw/zinc/04/61/41/757046141.db2.gz JENPBOFGWUNVQJ-ZETCQYMHSA-N 0 0 179.198 1.569 10 30 ADEERN Cc1cc(C)nc(N(C)CC#N)n1 260232205 757046167 /nfs/dbraw/zinc/04/61/67/757046167.db2.gz VTUIGFWPNIZCPG-UHFFFAOYSA-N 0 0 176.223 1.053 10 30 ADEERN COc1ccc(CN(C)C)c(C#N)c1 260755292 757046228 /nfs/dbraw/zinc/04/62/28/757046228.db2.gz GUPCKANHKAXXAL-UHFFFAOYSA-N 0 0 190.246 1.628 10 30 ADEERN Cc1cnc(NCC#N)nc1C 259922889 757046316 /nfs/dbraw/zinc/04/63/16/757046316.db2.gz ABGWETHLGUSDID-UHFFFAOYSA-N 0 0 162.196 1.029 10 30 ADEERN N#C[C@H]1CCN(Cc2ncco2)C1 259866244 757046384 /nfs/dbraw/zinc/04/63/84/757046384.db2.gz CDWHMTKQGXSKDU-MRVPVSSYSA-N 0 0 177.207 1.020 10 30 ADEERN N#C[C@@H]1CCN(Cc2cc[nH]c2)C1 259874525 757046418 /nfs/dbraw/zinc/04/64/18/757046418.db2.gz CXIUWOSZLSBJLB-VIFPVBQESA-N 0 0 175.235 1.360 10 30 ADEERN CCc1ccc(N(C)[C@H](C)C#N)nn1 260049302 757046466 /nfs/dbraw/zinc/04/64/66/757046466.db2.gz AIUNCYRIEPAIQY-MRVPVSSYSA-N 0 0 190.250 1.387 10 30 ADEERN COc1ccnc(N(C)CC#N)c1 259960413 757046522 /nfs/dbraw/zinc/04/65/22/757046522.db2.gz DDXBQOZUGWAOQZ-UHFFFAOYSA-N 0 0 177.207 1.050 10 30 ADEERN Cc1cnc(NCC#N)cc1C 261106930 757046543 /nfs/dbraw/zinc/04/65/43/757046543.db2.gz AMEQPEZJPZBONK-UHFFFAOYSA-N 0 0 161.208 1.634 10 30 ADEERN N#CCNc1ccnc(C2CC2)c1 261124601 757046584 /nfs/dbraw/zinc/04/65/84/757046584.db2.gz IDQDJLZRIGNWIX-UHFFFAOYSA-N 0 0 173.219 1.894 10 30 ADEERN CN(CC#N)c1cc(C2CC2)ccn1 260392069 757046603 /nfs/dbraw/zinc/04/66/03/757046603.db2.gz OLTGUMUTJOAHCY-UHFFFAOYSA-N 0 0 187.246 1.919 10 30 ADEERN COc1cccc(N(C)CC#N)n1 260183162 757046789 /nfs/dbraw/zinc/04/67/89/757046789.db2.gz PQPBBFYEBNPXLM-UHFFFAOYSA-N 0 0 177.207 1.050 10 30 ADEERN CN(CC#N)c1ccc2c(n1)CCC2 260221410 757046911 /nfs/dbraw/zinc/04/69/11/757046911.db2.gz HPYVURGYBKFJNI-UHFFFAOYSA-N 0 0 187.246 1.530 10 30 ADEERN Cn1ccc2ccnc(NCC#N)c21 260544768 757047030 /nfs/dbraw/zinc/04/70/30/757047030.db2.gz VNPWHYNXJFRJJF-UHFFFAOYSA-N 0 0 186.218 1.509 10 30 ADEERN CN(C)Cc1ccc(F)cc1C#N 260842132 757047087 /nfs/dbraw/zinc/04/70/87/757047087.db2.gz SCXIJTCZVWTOAM-UHFFFAOYSA-N 0 0 178.210 1.759 10 30 ADEERN COc1nc(C)nc(NCC#N)c1C 260385046 757047299 /nfs/dbraw/zinc/04/72/99/757047299.db2.gz OFFQELMFAFEMTJ-UHFFFAOYSA-N 0 0 192.222 1.038 10 30 ADEERN CSc1ccnc(NCC#N)n1 260220837 757047310 /nfs/dbraw/zinc/04/73/10/757047310.db2.gz RJHXZYFGYWQRHC-UHFFFAOYSA-N 0 0 180.236 1.134 10 30 ADEERN C[C@H](C#N)N(C)c1ncccc1F 261127539 757047265 /nfs/dbraw/zinc/04/72/65/757047265.db2.gz JENPBOFGWUNVQJ-SSDOTTSWSA-N 0 0 179.198 1.569 10 30 ADEERN CSc1cc(C)nc(NCC#N)n1 260275819 757047379 /nfs/dbraw/zinc/04/73/79/757047379.db2.gz UNIGUJNGJZGDGW-UHFFFAOYSA-N 0 0 194.263 1.442 10 30 ADEERN Cc1ccnc(N(C)[C@H](C)C#N)c1 260204935 757047393 /nfs/dbraw/zinc/04/73/93/757047393.db2.gz QPJYMCOAZPOJAD-SECBINFHSA-N 0 0 175.235 1.738 10 30 ADEERN COc1cccc(NCC#N)n1 260183339 757047416 /nfs/dbraw/zinc/04/74/16/757047416.db2.gz PSPRXUVCBFAMJV-UHFFFAOYSA-N 0 0 163.180 1.026 10 30 ADEERN CC(C)c1nccc(N(C)CC#N)n1 260544922 757047440 /nfs/dbraw/zinc/04/74/40/757047440.db2.gz VPIQHELVXKZLQX-UHFFFAOYSA-N 0 0 190.250 1.560 10 30 ADEERN CN(C)c1nnc(Cl)cc1C#N 260357896 757047467 /nfs/dbraw/zinc/04/74/67/757047467.db2.gz DDHSHIGUBUWYPO-UHFFFAOYSA-N 0 0 182.614 1.068 10 30 ADEERN N#CCNc1ncnc2scnc12 260085218 757047521 /nfs/dbraw/zinc/04/75/21/757047521.db2.gz BURAPPRGFYXIPN-UHFFFAOYSA-N 0 0 191.219 1.022 10 30 ADEERN Cc1cnc(NCCCC#N)o1 261107746 757047533 /nfs/dbraw/zinc/04/75/33/757047533.db2.gz CMNMZPSJELERMP-UHFFFAOYSA-N 0 0 165.196 1.699 10 30 ADEERN N#Cc1cc(Cl)nnc1N1CCC1 260677155 757047609 /nfs/dbraw/zinc/04/76/09/757047609.db2.gz STHHUDGYFFONRT-UHFFFAOYSA-N 0 0 194.625 1.212 10 30 ADEERN COc1cccnc1N(C)CC#N 261120355 757047706 /nfs/dbraw/zinc/04/77/06/757047706.db2.gz GXDJWSHCWWWDJZ-UHFFFAOYSA-N 0 0 177.207 1.050 10 30 ADEERN CC(C)c1ccnc(N(C)CC#N)n1 260372449 757047767 /nfs/dbraw/zinc/04/77/67/757047767.db2.gz NPLNPFGCUPWWRP-UHFFFAOYSA-N 0 0 190.250 1.560 10 30 ADEERN Cc1ccnc(N(C)CC#N)c1 260254419 757047795 /nfs/dbraw/zinc/04/77/95/757047795.db2.gz SVIKOVWUVGXGJD-UHFFFAOYSA-N 0 0 161.208 1.350 10 30 ADEERN CN(CC#N)c1ccnc(C2CC2)n1 260339637 757047914 /nfs/dbraw/zinc/04/79/14/757047914.db2.gz MBFUQYXABSTLPE-UHFFFAOYSA-N 0 0 188.234 1.314 10 30 ADEERN Cn1ccc2c(NCC#N)ccnc21 260422458 757047939 /nfs/dbraw/zinc/04/79/39/757047939.db2.gz PQOYYDJDWHVMQR-UHFFFAOYSA-N 0 0 186.218 1.509 10 30 ADEERN Cc1ccc(NCC#N)nc1C 261131982 757048031 /nfs/dbraw/zinc/04/80/31/757048031.db2.gz KWJNVAFZUSIFHR-UHFFFAOYSA-N 0 0 161.208 1.634 10 30 ADEERN N#CCNc1ncc2c(n1)CCCC2 260305108 757048125 /nfs/dbraw/zinc/04/81/25/757048125.db2.gz KOHVDKRFFFYXCT-UHFFFAOYSA-N 0 0 188.234 1.291 10 30 ADEERN CCc1ccc(N(C)[C@@H](C)C#N)nn1 260049310 757048237 /nfs/dbraw/zinc/04/82/37/757048237.db2.gz AIUNCYRIEPAIQY-QMMMGPOBSA-N 0 0 190.250 1.387 10 30 ADEERN COc1ccnc(NCC#N)c1 259996851 757048331 /nfs/dbraw/zinc/04/83/31/757048331.db2.gz GTHAVGKIYJAGQV-UHFFFAOYSA-N 0 0 163.180 1.026 10 30 ADEERN COc1cccnc1N(C)[C@@H](C)C#N 260553295 757048497 /nfs/dbraw/zinc/04/84/97/757048497.db2.gz VYQTTZJUUXXSIG-QMMMGPOBSA-N 0 0 191.234 1.438 10 30 ADEERN CCc1cc(N(C)CC#N)nc(C)n1 260365888 757048510 /nfs/dbraw/zinc/04/85/10/757048510.db2.gz NHKHNIREUTZIQP-UHFFFAOYSA-N 0 0 190.250 1.307 10 30 ADEERN CC(C)c1ccnc(NCC#N)n1 261135943 757048529 /nfs/dbraw/zinc/04/85/29/757048529.db2.gz MJAOKZUFDHMRHC-UHFFFAOYSA-N 0 0 176.223 1.535 10 30 ADEERN COc1cccc(N(C)[C@H](C)C#N)n1 260059152 757048586 /nfs/dbraw/zinc/04/85/86/757048586.db2.gz JVLVSFNASPVXBJ-MRVPVSSYSA-N 0 0 191.234 1.438 10 30 ADEERN N#C[C@H]1CCN(Cc2cc[nH]c2)C1 259874523 757048759 /nfs/dbraw/zinc/04/87/59/757048759.db2.gz CXIUWOSZLSBJLB-SECBINFHSA-N 0 0 175.235 1.360 10 30 ADEERN CSc1ccnc(N(C)CC#N)n1 260021497 757048825 /nfs/dbraw/zinc/04/88/25/757048825.db2.gz HXVGDMMWSNYUJP-UHFFFAOYSA-N 0 0 194.263 1.158 10 30 ADEERN Cc1ccc(NCC#N)nc1 261141266 757048868 /nfs/dbraw/zinc/04/88/68/757048868.db2.gz OFXFBMXSQIKATA-UHFFFAOYSA-N 0 0 147.181 1.326 10 30 ADEERN Cc1n[nH]c(C)c1CN(C)CCC#N 261145333 757049095 /nfs/dbraw/zinc/04/90/95/757049095.db2.gz QWOBEHPWNRCFQV-UHFFFAOYSA-N 0 0 192.266 1.372 10 30 ADEERN COc1ccnc(N(C)[C@H](C)C#N)c1 259958142 757049227 /nfs/dbraw/zinc/04/92/27/757049227.db2.gz DAZAUWSMYDKAQA-MRVPVSSYSA-N 0 0 191.234 1.438 10 30 ADEERN N#C[C@@H]1CCCN1Cc1cc[nH]c1 261046040 757049283 /nfs/dbraw/zinc/04/92/83/757049283.db2.gz MRBIUYUEDBBJQM-JTQLQIEISA-N 0 0 175.235 1.503 10 30 ADEERN N#CCNc1ccc2ncsc2n1 260191290 757049309 /nfs/dbraw/zinc/04/93/09/757049309.db2.gz GKVGJVNLPIFZSE-UHFFFAOYSA-N 0 0 190.231 1.627 10 30 ADEERN CN(CC#N)c1cccc(C2CC2)n1 260553150 757049432 /nfs/dbraw/zinc/04/94/32/757049432.db2.gz VWOINHZZOHIJGI-UHFFFAOYSA-N 0 0 187.246 1.919 10 30 ADEERN Cc1ncoc1CN1CC[C@H](C#N)C1 260155320 757049488 /nfs/dbraw/zinc/04/94/88/757049488.db2.gz SLHDNMJQZIJPBQ-SECBINFHSA-N 0 0 191.234 1.329 10 30 ADEERN COc1ccnc(N(C)[C@@H](C)C#N)c1 259958163 757049589 /nfs/dbraw/zinc/04/95/89/757049589.db2.gz DAZAUWSMYDKAQA-QMMMGPOBSA-N 0 0 191.234 1.438 10 30 ADEERN N#C[C@@H]1CCN(Cc2ncco2)C1 259866246 757049656 /nfs/dbraw/zinc/04/96/56/757049656.db2.gz CDWHMTKQGXSKDU-QMMMGPOBSA-N 0 0 177.207 1.020 10 30 ADEERN N#CCNc1ncnc2sncc12 260569645 757049722 /nfs/dbraw/zinc/04/97/22/757049722.db2.gz WRHPOCXQOONEIG-UHFFFAOYSA-N 0 0 191.219 1.022 10 30 ADEERN N#CCNc1cccc(C2CC2)n1 261137012 757049734 /nfs/dbraw/zinc/04/97/34/757049734.db2.gz MUZZPTJUYFFJRP-UHFFFAOYSA-N 0 0 173.219 1.894 10 30 ADEERN CN(CC#N)c1ccc(C2CC2)nn1 260369666 757049848 /nfs/dbraw/zinc/04/98/48/757049848.db2.gz NMDUUCVCMJTFNL-UHFFFAOYSA-N 0 0 188.234 1.314 10 30 ADEERN Cc1nc(C#N)cnc1N(C)C(C)C 260332686 757049880 /nfs/dbraw/zinc/04/98/80/757049880.db2.gz LPUVAURZMXQZFH-UHFFFAOYSA-N 0 0 190.250 1.501 10 30 ADEERN Cc1ncnc(N(C)CC#N)c1C 260125469 757049922 /nfs/dbraw/zinc/04/99/22/757049922.db2.gz MQYLTNJSMKKHPA-UHFFFAOYSA-N 0 0 176.223 1.053 10 30 ADEERN COc1cccnc1N(C)[C@H](C)C#N 260553291 757049965 /nfs/dbraw/zinc/04/99/65/757049965.db2.gz VYQTTZJUUXXSIG-MRVPVSSYSA-N 0 0 191.234 1.438 10 30 ADEERN N#Cc1cnc(Cl)cc1N1CCC1 260211790 757050042 /nfs/dbraw/zinc/05/00/42/757050042.db2.gz NYTZGDFHBCKVJG-UHFFFAOYSA-N 0 0 193.637 1.817 10 30 ADEERN Cc1nc(C)c(C)c(N(C)CC#N)n1 260101279 757050112 /nfs/dbraw/zinc/05/01/12/757050112.db2.gz LQAGMKKVTQAFKA-UHFFFAOYSA-N 0 0 190.250 1.362 10 30 ADEERN Cc1nc(NCC#N)cc(C(C)C)n1 260154350 757050146 /nfs/dbraw/zinc/05/01/46/757050146.db2.gz FASFNCXJMCCRCG-UHFFFAOYSA-N 0 0 190.250 1.844 10 30 ADEERN N#CCNc1ccc2c(n1)CCCC2 260512716 757050324 /nfs/dbraw/zinc/05/03/24/757050324.db2.gz UFXPBNWYOLUUBQ-UHFFFAOYSA-N 0 0 187.246 1.896 10 30 ADEERN N#CCNc1cc(C2CC2)ncn1 261150538 757050732 /nfs/dbraw/zinc/05/07/32/757050732.db2.gz RKRAGHRRLRXHSR-UHFFFAOYSA-N 0 0 174.207 1.289 10 30 ADEERN N#Cc1ccc(CN2CCC2)nc1 261290161 757050782 /nfs/dbraw/zinc/05/07/82/757050782.db2.gz LAXCNSPEADEEIG-UHFFFAOYSA-N 0 0 173.219 1.159 10 30 ADEERN N#CCNc1ccc2c(n1)CCC2 261160733 757050862 /nfs/dbraw/zinc/05/08/62/757050862.db2.gz WKQHEHQSQYNZBQ-UHFFFAOYSA-N 0 0 173.219 1.506 10 30 ADEERN Cc1ccc(N(C)CC#N)nc1C 261166248 757050887 /nfs/dbraw/zinc/05/08/87/757050887.db2.gz YURXSHSJHQVSLM-UHFFFAOYSA-N 0 0 175.235 1.658 10 30 ADEERN Cc1cc(C)nc(N(C)CC#N)c1 261156818 757051063 /nfs/dbraw/zinc/05/10/63/757051063.db2.gz VBCFVONFXDVLSW-UHFFFAOYSA-N 0 0 175.235 1.658 10 30 ADEERN N#CCNc1ccc(F)cn1 261158872 757051202 /nfs/dbraw/zinc/05/12/02/757051202.db2.gz VXJPVXKIONKUSL-UHFFFAOYSA-N 0 0 151.144 1.156 10 30 ADEERN N#CCNc1ccc2c(n1)COC2 261157674 757050977 /nfs/dbraw/zinc/05/09/77/757050977.db2.gz VJLDMRGUXCUZRZ-UHFFFAOYSA-N 0 0 175.191 1.047 10 30 ADEERN N#CCNc1cc(C2CC2)ccn1 261156876 757050993 /nfs/dbraw/zinc/05/09/93/757050993.db2.gz VCJLYRCCZICODE-UHFFFAOYSA-N 0 0 173.219 1.894 10 30 ADEERN Cc1cccnc1NCC#N 261167276 757051233 /nfs/dbraw/zinc/05/12/33/757051233.db2.gz ZFFKAGFCWXSQMZ-UHFFFAOYSA-N 0 0 147.181 1.326 10 30 ADEERN Cc1cnc(N(C)CC#N)cc1C 261194186 757051246 /nfs/dbraw/zinc/05/12/46/757051246.db2.gz QBUVRUMEHQAAPP-UHFFFAOYSA-N 0 0 175.235 1.658 10 30 ADEERN CCc1cc(NCC#N)ccn1 261152685 757051278 /nfs/dbraw/zinc/05/12/78/757051278.db2.gz SKWORAMWLOTQNI-UHFFFAOYSA-N 0 0 161.208 1.579 10 30 ADEERN CN(CC#N)c1ncccc1F 261157197 757051308 /nfs/dbraw/zinc/05/13/08/757051308.db2.gz VDSVKOWHNYJEGD-UHFFFAOYSA-N 0 0 165.171 1.180 10 30 ADEERN Cc1cnc(NCC#N)c(C)c1 261188606 757051320 /nfs/dbraw/zinc/05/13/20/757051320.db2.gz MXHYIJLWACICRA-UHFFFAOYSA-N 0 0 161.208 1.634 10 30 ADEERN CN(C)c1cc(Cl)ncc1C#N 261334992 757051333 /nfs/dbraw/zinc/05/13/33/757051333.db2.gz ZOYSYWHMWNOHFK-UHFFFAOYSA-N 0 0 181.626 1.673 10 30 ADEERN COc1ccc(NCC#N)nc1 261165509 757051353 /nfs/dbraw/zinc/05/13/53/757051353.db2.gz YNOLBNXSESSXSU-UHFFFAOYSA-N 0 0 163.180 1.026 10 30 ADEERN N#Cc1ccc(CN2CCC2)cn1 261304352 757051373 /nfs/dbraw/zinc/05/13/73/757051373.db2.gz SQOHMMJGVCAFRH-UHFFFAOYSA-N 0 0 173.219 1.159 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCO[C@H](C)C1 300387133 757052123 /nfs/dbraw/zinc/05/21/23/757052123.db2.gz PBQAGCYSHYUCGK-BBBLOLIVSA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CCO[C@H](C)C1 300387135 757053545 /nfs/dbraw/zinc/05/35/45/757053545.db2.gz PBQAGCYSHYUCGK-OPRDCNLKSA-N 0 0 182.267 1.446 10 30 ADEERN C=C[C@H](OCCC(C)C)C(=O)OC 301036017 757055030 /nfs/dbraw/zinc/05/50/30/757055030.db2.gz UCJZTGWPZIGBQI-VIFPVBQESA-N 0 0 186.251 1.777 10 30 ADEERN C=C[C@@H](OC1CCCC1)C(=O)OC 300996445 757055160 /nfs/dbraw/zinc/05/51/60/757055160.db2.gz KAIJHOSXKJGGQX-SECBINFHSA-N 0 0 184.235 1.673 10 30 ADEERN C=C[C@H](OC1CCCC1)C(=O)OC 300996446 757055697 /nfs/dbraw/zinc/05/56/97/757055697.db2.gz KAIJHOSXKJGGQX-VIFPVBQESA-N 0 0 184.235 1.673 10 30 ADEERN C=C[C@@H](OCCC(C)C)C(=O)OC 301036016 757056182 /nfs/dbraw/zinc/05/61/82/757056182.db2.gz UCJZTGWPZIGBQI-SECBINFHSA-N 0 0 186.251 1.777 10 30 ADEERN C=C[C@H](OCC(C)C)C(=O)OC 301041480 757057013 /nfs/dbraw/zinc/05/70/13/757057013.db2.gz WMZRNIIFJKVUDJ-QMMMGPOBSA-N 0 0 172.224 1.387 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)C(C)(C)F 306166765 757057670 /nfs/dbraw/zinc/05/76/70/757057670.db2.gz BMPXABJEBXHJIP-LURJTMIESA-N 0 0 172.203 1.105 10 30 ADEERN C[C@H](C#N)N(C)C(=O)C(C)(C)F 306166769 757058276 /nfs/dbraw/zinc/05/82/76/757058276.db2.gz BMPXABJEBXHJIP-ZCFIWIBFSA-N 0 0 172.203 1.105 10 30 ADEERN C#CCN1CCc2cccc(C)c21 306295916 757060533 /nfs/dbraw/zinc/06/05/33/757060533.db2.gz CJSWYSVEBPXUCH-UHFFFAOYSA-N 0 0 171.243 1.991 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)C1=CCC1 306299247 757060971 /nfs/dbraw/zinc/06/09/71/757060971.db2.gz YFVHYZRCVOEFPH-MRVPVSSYSA-N 0 0 163.220 1.187 10 30 ADEERN C=CCOC(=O)Nc1cnn(C)c1 306402851 757064348 /nfs/dbraw/zinc/06/43/48/757064348.db2.gz QRZISFMKFYEZKK-UHFFFAOYSA-N 0 0 181.195 1.155 10 30 ADEERN CC(=O)/C=C(/C)NC(=O)C(F)(F)F 306448389 757065779 /nfs/dbraw/zinc/06/57/79/757065779.db2.gz IBHLFXDYVNBKIL-ARJAWSKDSA-N 0 0 195.140 1.158 10 30 ADEERN CCOC(=O)/C=C/C=C/C(C)(C)C=O 214156385 571726235 /nfs/dbraw/zinc/72/62/35/571726235.db2.gz XNPGAPDEGRRYFY-KQQUZDAGSA-N 0 0 196.246 1.887 10 30 ADEERN CC1=CC(=O)C(=O)c2[nH]cc(C)c21 38973388 571726236 /nfs/dbraw/zinc/72/62/36/571726236.db2.gz FBFGZRBENONBFL-UHFFFAOYSA-N 0 0 175.187 1.492 10 30 ADEERN C#C[C@@H](C)N(C)Cc1ncc(CC)o1 769960715 674008568 /nfs/dbraw/zinc/00/85/68/674008568.db2.gz GZSORTKLVYXZJX-SECBINFHSA-N 0 0 192.262 1.691 10 30 ADEERN C#C[C@H](C)N(C)Cc1nccc(C)n1 769960397 674008569 /nfs/dbraw/zinc/00/85/69/674008569.db2.gz BPSCFYPMKPVBRT-JTQLQIEISA-N 0 0 189.262 1.239 10 30 ADEERN C#C[C@@H](C)N(C)Cc1cnc(C)cn1 769960885 674008581 /nfs/dbraw/zinc/00/85/81/674008581.db2.gz CGDFHHHLIMEUJI-SNVBAGLBSA-N 0 0 189.262 1.239 10 30 ADEERN CC#CCCOC(=O)c1ccon1 388674144 571736369 /nfs/dbraw/zinc/73/63/69/571736369.db2.gz YPLMMWQHITXEDY-UHFFFAOYSA-N 0 0 179.175 1.245 10 30 ADEERN C#C[C@@H](C)N(C)[C@H](C)C(=O)OCCC 769960958 674008612 /nfs/dbraw/zinc/00/86/12/674008612.db2.gz HMKHBJASRZECPM-NXEZZACHSA-N 0 0 197.278 1.282 10 30 ADEERN C#C[C@@H](C)N(C)Cc1nc(C)c(C)o1 769960894 674008620 /nfs/dbraw/zinc/00/86/20/674008620.db2.gz CNPLTXZJKHYHCT-MRVPVSSYSA-N 0 0 192.262 1.745 10 30 ADEERN C#C[C@@H](C)N(C)Cc1cnc(C)nc1 769960677 674008621 /nfs/dbraw/zinc/00/86/21/674008621.db2.gz GFUWMKGGECNNJT-SECBINFHSA-N 0 0 189.262 1.239 10 30 ADEERN C#C[C@H](C)N(C)Cc1ncc(C)cn1 769960972 674008631 /nfs/dbraw/zinc/00/86/31/674008631.db2.gz IPGCFLRRTMGMJC-JTQLQIEISA-N 0 0 189.262 1.239 10 30 ADEERN C#C[C@H](C)N(C)Cc1cnc(C)nc1 769960679 674008632 /nfs/dbraw/zinc/00/86/32/674008632.db2.gz GFUWMKGGECNNJT-VIFPVBQESA-N 0 0 189.262 1.239 10 30 ADEERN C#C[C@H](C)N(C)Cc1nc(C)c(C)o1 769960895 674008635 /nfs/dbraw/zinc/00/86/35/674008635.db2.gz CNPLTXZJKHYHCT-QMMMGPOBSA-N 0 0 192.262 1.745 10 30 ADEERN C#CCCNC(=O)C1=CC(=O)CS1 306557137 757068975 /nfs/dbraw/zinc/06/89/75/757068975.db2.gz MZITWRZKQZMVDY-UHFFFAOYSA-N 0 0 195.243 1.207 10 30 ADEERN C#C[C@@H](C)N(C)Cc1ncc(C)cn1 769960973 674008638 /nfs/dbraw/zinc/00/86/38/674008638.db2.gz IPGCFLRRTMGMJC-SNVBAGLBSA-N 0 0 189.262 1.239 10 30 ADEERN C#C[C@H](C)N(C)[C@H](C)C(=O)OCCC 769960960 674008642 /nfs/dbraw/zinc/00/86/42/674008642.db2.gz HMKHBJASRZECPM-VHSXEESVSA-N 0 0 197.278 1.282 10 30 ADEERN C#C[C@@H](C)N(C)[C@@H](C)C(=O)OCCC 769960961 674008650 /nfs/dbraw/zinc/00/86/50/674008650.db2.gz HMKHBJASRZECPM-ZJUUUORDSA-N 0 0 197.278 1.282 10 30 ADEERN C#C[C@H](C)N(C)[C@@H](C)C(=O)OCCC 769960959 674008657 /nfs/dbraw/zinc/00/86/57/674008657.db2.gz HMKHBJASRZECPM-UWVGGRQHSA-N 0 0 197.278 1.282 10 30 ADEERN C#CCNc1ncc(F)cc1[N+](=O)[O-] 306615742 757070415 /nfs/dbraw/zinc/07/04/15/757070415.db2.gz PMHSPOQWCSDREM-UHFFFAOYSA-N 0 0 195.153 1.174 10 30 ADEERN C#CC[C@H](COC)NC(=O)OCCC 716845756 674026359 /nfs/dbraw/zinc/02/63/59/674026359.db2.gz RYKWAHRUOABPNO-SECBINFHSA-N 0 0 199.250 1.161 10 30 ADEERN N#CCc1cccc(NCC(F)F)n1 306670398 757073450 /nfs/dbraw/zinc/07/34/50/757073450.db2.gz LTQPQUHVGLVMHU-UHFFFAOYSA-N 0 0 197.188 1.825 10 30 ADEERN C=C[C@@H](CO)Nc1ccc(Cl)cn1 306684182 757073600 /nfs/dbraw/zinc/07/36/00/757073600.db2.gz YVNHWJLOIFDBFN-QMMMGPOBSA-N 0 0 198.653 1.694 10 30 ADEERN C#C[C@](C)(CC)Nc1ccc(N)nn1 306775097 757075034 /nfs/dbraw/zinc/07/50/34/757075034.db2.gz 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/nfs/dbraw/zinc/55/96/21/757559621.db2.gz SXUFLJAWBVHLBH-UHFFFAOYSA-N 0 0 194.278 1.841 10 30 ADEERN C#C[C@H]1CCCCN1C(=O)NC(C)C 885707412 757559655 /nfs/dbraw/zinc/55/96/55/757559655.db2.gz MZPVBHZDBDLYPK-JTQLQIEISA-N 0 0 194.278 1.592 10 30 ADEERN C=CC[C@]1(C)[C@@H](C)[C@H]1CO 306716479 572753463 /nfs/dbraw/zinc/75/34/63/572753463.db2.gz UBZIPFWMJIIIAZ-DJLDLDEBSA-N 0 0 140.226 1.827 10 30 ADEERN CC(C)n1cc(C#CCCCO)cn1 307639353 572758592 /nfs/dbraw/zinc/75/85/92/572758592.db2.gz ZWNZVBRALAKJFN-UHFFFAOYSA-N 0 0 192.262 1.588 10 30 ADEERN C#C[C@@H]1CCCCN1C(=O)CCOC 885773841 757560312 /nfs/dbraw/zinc/56/03/12/757560312.db2.gz BYXUAYMAWYHCKN-SNVBAGLBSA-N 0 0 195.262 1.037 10 30 ADEERN N#CCCCn1cccc1CO 85588563 572767842 /nfs/dbraw/zinc/76/78/42/572767842.db2.gz POJXCXSFRRCBMQ-UHFFFAOYSA-N 0 0 164.208 1.284 10 30 ADEERN C=CC[C@@]1(CO)CCCC[C@@H]1CO 308122029 572767894 /nfs/dbraw/zinc/76/78/94/572767894.db2.gz MJRHDYVGPKKFPM-MNOVXSKESA-N 0 0 184.279 1.724 10 30 ADEERN C=CCNc1cncc(N(C)C)n1 307750811 572788045 /nfs/dbraw/zinc/78/80/45/572788045.db2.gz LHTZEJPTCBIMNK-UHFFFAOYSA-N 0 0 178.239 1.141 10 30 ADEERN C[C@H](CC=O)c1ccncc1 81141398 573936412 /nfs/dbraw/zinc/93/64/12/573936412.db2.gz JCWKBCMRPATGFU-MRVPVSSYSA-N 0 0 149.193 1.774 10 30 ADEERN C=C[C@H]1CCCN1C(=O)C(F)(F)F 307730751 572793776 /nfs/dbraw/zinc/79/37/76/572793776.db2.gz IPJUBLUVCBZZRL-LURJTMIESA-N 0 0 193.168 1.726 10 30 ADEERN C=CC(=O)N1CCCC(C)(C)[C@@H]1C#N 952878939 757567188 /nfs/dbraw/zinc/56/71/88/757567188.db2.gz FFNGHHASAZPQKY-VIFPVBQESA-N 0 0 192.262 1.713 10 30 ADEERN C#CC[C@@H](NCC)C(C)(F)F 307717876 572793807 /nfs/dbraw/zinc/79/38/07/572793807.db2.gz NWWZJKJULWZURB-SSDOTTSWSA-N 0 0 161.195 1.643 10 30 ADEERN C=CC(=O)[C@@](C)(CC)N1CCOCC1 85749828 572793817 /nfs/dbraw/zinc/79/38/17/572793817.db2.gz HTSVJPWRUZOKFB-LLVKDONJSA-N 0 0 197.278 1.242 10 30 ADEERN CC#C[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O 307756190 572793823 /nfs/dbraw/zinc/79/38/23/572793823.db2.gz HBFHNFJLZBUROI-JLIMGVALSA-N 0 0 170.252 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0 0 157.213 1.699 10 30 ADEERN C=C(Cl)CN(C)[C@H](C)COC 307933632 572793877 /nfs/dbraw/zinc/79/38/77/572793877.db2.gz WTHWGRJIASJAEZ-MRVPVSSYSA-N 0 0 177.675 1.706 10 30 ADEERN C=C[C@H]1[C@H]2CCC[C@H]2C[C@H]1O 307712357 572793879 /nfs/dbraw/zinc/79/38/79/572793879.db2.gz WTWLOTZCQUOBJC-AATLWQCWSA-N 0 0 152.237 1.970 10 30 ADEERN N#C[C@H](OCCO)c1ccccc1F 236506793 572793890 /nfs/dbraw/zinc/79/38/90/572793890.db2.gz OGKUJYYSBZVMSJ-JTQLQIEISA-N 0 0 195.193 1.399 10 30 ADEERN C#CC(=O)Nc1ccc(C)c(F)c1 307748968 572793896 /nfs/dbraw/zinc/79/38/96/572793896.db2.gz DYRUEVWNAISKMV-UHFFFAOYSA-N 0 0 177.178 1.706 10 30 ADEERN C=CC[NH2+]C/C=C(\CC)C(=O)[O-] 307934464 572793899 /nfs/dbraw/zinc/79/38/99/572793899.db2.gz IQYIJBXDXBOTHI-VMPITWQZSA-N 0 0 169.224 1.183 10 30 ADEERN C=CC[C@H]1CCN1Cc1cnon1 934458602 757570905 /nfs/dbraw/zinc/57/09/05/757570905.db2.gz AKDIYYDMCHACMB-VIFPVBQESA-N 0 0 179.223 1.220 10 30 ADEERN N#CCOC(=O)/C=C\C1CC1 307934371 572793949 /nfs/dbraw/zinc/79/39/49/572793949.db2.gz 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/nfs/dbraw/zinc/79/40/58/572794058.db2.gz SRZVPVGVTJEQDG-IUCAKERBSA-N 0 0 154.209 1.005 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)NCC 307704348 572798029 /nfs/dbraw/zinc/79/80/29/572798029.db2.gz SSXNEJOMKHBYCD-JGVFFNPUSA-N 0 0 155.241 1.581 10 30 ADEERN C1CC(SCC[C@H]2CO2)CCO1 307937150 572798039 /nfs/dbraw/zinc/79/80/39/572798039.db2.gz AGAPOFMLJBONIB-QMMMGPOBSA-N 0 0 188.292 1.688 10 30 ADEERN Cn1cccc1C(=O)CCC=O 238552789 572798047 /nfs/dbraw/zinc/79/80/47/572798047.db2.gz FZDCQCYCBOSBEM-UHFFFAOYSA-N 0 0 165.192 1.187 10 30 ADEERN C#CCC1(CNOC)CCC1 307731133 572798057 /nfs/dbraw/zinc/79/80/57/572798057.db2.gz MDJZFUXIRDPBAC-UHFFFAOYSA-N 0 0 153.225 1.331 10 30 ADEERN C#C[C@H](O)C#CCCc1ccccc1 141660523 572798066 /nfs/dbraw/zinc/79/80/66/572798066.db2.gz YVUIOXMAAYZVPC-ZDUSSCGKSA-N 0 0 184.238 1.617 10 30 ADEERN C[C@@](O)(C=O)Cc1cccc(Cl)c1 85074321 573969189 /nfs/dbraw/zinc/96/91/89/573969189.db2.gz HIOCDYUAQOMFSR-JTQLQIEISA-N 0 0 198.649 1.832 10 30 ADEERN CCO[C@@H](C#N)C(C)(C)C 85090675 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158.266 1.821 10 30 ADEERN C#CCCC(=O)N(CCC)C1CC1 308474611 573011252 /nfs/dbraw/zinc/01/12/52/573011252.db2.gz LMLJNHAKZQIPCT-UHFFFAOYSA-N 0 0 179.263 1.801 10 30 ADEERN CC[C@@H](C)OC(=O)[C@H](C)CC#N 1118467812 757692039 /nfs/dbraw/zinc/69/20/39/757692039.db2.gz ZLJLLBYYAXBREH-HTQZYQBOSA-N 0 0 169.224 1.878 10 30 ADEERN C[C@@H](CC#N)C(=O)OCCCF 1118465770 757692728 /nfs/dbraw/zinc/69/27/28/757692728.db2.gz KGGRIVCGQSLAHW-ZETCQYMHSA-N 0 0 173.187 1.439 10 30 ADEERN C[C@H](CC#N)C(=O)OCCCF 1118465769 757693266 /nfs/dbraw/zinc/69/32/66/757693266.db2.gz KGGRIVCGQSLAHW-SSDOTTSWSA-N 0 0 173.187 1.439 10 30 ADEERN CC(C)(C)N1CC[C@H](C#N)OC1=O 259308811 573011319 /nfs/dbraw/zinc/01/13/19/573011319.db2.gz MANVLPWVQXDCOB-SSDOTTSWSA-N 0 0 182.223 1.519 10 30 ADEERN C=C(CC=O)[C@@H]1CCCC[N@H+]1C 258221841 573011396 /nfs/dbraw/zinc/01/13/96/573011396.db2.gz OZCIONGIXBCQDT-JTQLQIEISA-N 0 0 167.252 1.616 10 30 ADEERN C=CCCOC(=O)C(C)(C)COC 308221029 573011423 /nfs/dbraw/zinc/01/14/23/573011423.db2.gz 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/nfs/dbraw/zinc/01/62/21/573016221.db2.gz QFWIMTUZISBEBI-UHFFFAOYSA-N 0 0 194.625 1.576 10 30 ADEERN CC[C@H]1CC(=O)N(CCC[C@@H]2CO2)C1 308476279 573016237 /nfs/dbraw/zinc/01/62/37/573016237.db2.gz JRDPXHDBGKIYFU-VHSXEESVSA-N 0 0 197.278 1.424 10 30 ADEERN Cc1cnc(N(C)CCC#N)c(N)c1 85425134 573016240 /nfs/dbraw/zinc/01/62/40/573016240.db2.gz QKGUQVCBVUBGKX-UHFFFAOYSA-N 0 0 190.250 1.322 10 30 ADEERN Cc1noc(C)c1-c1nc(C#N)c[nH]1 259311218 573016241 /nfs/dbraw/zinc/01/62/41/573016241.db2.gz CLEGANGNGGKKEX-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN C=C[C@@H](C)N[C@@H](C)c1nnc(C)o1 308223072 573016248 /nfs/dbraw/zinc/01/62/48/573016248.db2.gz CZAOWWZWCFJUTO-RQJHMYQMSA-N 0 0 181.239 1.603 10 30 ADEERN CC1(C)C[C@]2(C)C(=O)C=C[C@H]1C2=O 238253645 573017327 /nfs/dbraw/zinc/01/73/27/573017327.db2.gz MNZZBNHQGCQGAW-WRWORJQWSA-N 0 0 178.231 1.747 10 30 ADEERN C=C(C)CN(CC)C(=O)C#CCOC 1118613207 757703280 /nfs/dbraw/zinc/70/32/80/757703280.db2.gz CSEQWJUOCBYTFH-UHFFFAOYSA-N 0 0 195.262 1.061 10 30 ADEERN CC1(CCC#N)[C@H](O)CCC[C@H]1O 238254061 573017346 /nfs/dbraw/zinc/01/73/46/573017346.db2.gz WCDHDCOVIQNCDX-RKDXNWHRSA-N 0 0 183.251 1.202 10 30 ADEERN CCN(CC(=O)OC(C)C)[C@@H](C)C#N 1118566211 757703616 /nfs/dbraw/zinc/70/36/16/757703616.db2.gz GOCJVXORANCVLJ-VIFPVBQESA-N 0 0 198.266 1.172 10 30 ADEERN C[C@@H](O)[C@@H](CC=O)c1ccccc1 238409523 573017418 /nfs/dbraw/zinc/01/74/18/573017418.db2.gz KQACIZFQQMQGDX-MWLCHTKSSA-N 0 0 178.231 1.740 10 30 ADEERN C#CCCOC(=O)NC1(C)CC1 1118814486 757706002 /nfs/dbraw/zinc/70/60/02/757706002.db2.gz DGMNFMUTHPLBTK-UHFFFAOYSA-N 0 0 167.208 1.288 10 30 ADEERN C#CCONC(=O)[C@H]1CCC[C@H](F)C1 1118719630 757706267 /nfs/dbraw/zinc/70/62/67/757706267.db2.gz QNFXTZIOWCYYCG-IUCAKERBSA-N 0 0 199.225 1.196 10 30 ADEERN CC1=CC(=O)CC(=O)[C@@H]2CCC[C@@H]12 238253748 573017444 /nfs/dbraw/zinc/01/74/44/573017444.db2.gz PTYKACYYRPZOSD-VHSXEESVSA-N 0 0 178.231 1.891 10 30 ADEERN C#CCONC(=O)[C@H]1CCC[C@@H](F)C1 1118719629 757706801 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C#CCONC(=O)[C@@H]1CCC[C@H](F)C1 1118719628 757710726 /nfs/dbraw/zinc/71/07/26/757710726.db2.gz QNFXTZIOWCYYCG-BDAKNGLRSA-N 0 0 199.225 1.196 10 30 ADEERN O=CCCCCO[C@H]1CCOC1 238609005 573017781 /nfs/dbraw/zinc/01/77/81/573017781.db2.gz QDDZXIQGPFYEDA-VIFPVBQESA-N 0 0 172.224 1.161 10 30 ADEERN C#CC(C)(F)F 198643745 573017785 /nfs/dbraw/zinc/01/77/85/573017785.db2.gz XOIBTCPNPUOEDD-UHFFFAOYSA-N 0 0 90.072 1.275 10 30 ADEERN C#CCONC(=O)[C@@H]1CCC[C@@H](F)C1 1118719631 757711315 /nfs/dbraw/zinc/71/13/15/757711315.db2.gz QNFXTZIOWCYYCG-RKDXNWHRSA-N 0 0 199.225 1.196 10 30 ADEERN N#Cc1oncc1C1CC1 259310985 573017809 /nfs/dbraw/zinc/01/78/09/573017809.db2.gz CHNZYXWIAATNHT-UHFFFAOYSA-N 0 0 134.138 1.424 10 30 ADEERN CCN(C(=O)C#CC1CC1)[C@@H](C)C#N 1118792488 757714373 /nfs/dbraw/zinc/71/43/73/757714373.db2.gz OJMCYSZACOYAEW-VIFPVBQESA-N 0 0 190.246 1.160 10 30 ADEERN CCN(C(=O)C#CC1CC1)[C@H](C)C#N 1118792478 757715091 /nfs/dbraw/zinc/71/50/91/757715091.db2.gz OJMCYSZACOYAEW-SECBINFHSA-N 0 0 190.246 1.160 10 30 ADEERN CC[NH2+][C@@H](C)c1cccc(C#N)c1[O-] 1118930333 757716602 /nfs/dbraw/zinc/71/66/02/757716602.db2.gz IHVRLFNYMXYJER-QMMMGPOBSA-N 0 0 190.246 1.934 10 30 ADEERN N#C[C@@H](N)C1(F)CCCC1 104565272 573019168 /nfs/dbraw/zinc/01/91/68/573019168.db2.gz PUPUZZVANWTOBA-ZCFIWIBFSA-N 0 0 142.177 1.120 10 30 ADEERN N#Cc1cc2c(c([N+](=O)[O-])c1)OCO2 259596216 573020751 /nfs/dbraw/zinc/02/07/51/573020751.db2.gz VDHGSCGYPILRTG-UHFFFAOYSA-N 0 0 192.130 1.195 10 30 ADEERN Cn1ccc(-c2nc(C#N)c[nH]2)c1 259595513 573020756 /nfs/dbraw/zinc/02/07/56/573020756.db2.gz GFZOGXTXPONVNM-UHFFFAOYSA-N 0 0 172.191 1.287 10 30 ADEERN C=C([C@H]([NH3+])C(OC)OC)C(F)(F)F 308226533 573020770 /nfs/dbraw/zinc/02/07/70/573020770.db2.gz QXPPLFQKQKCSQL-YFKPBYRVSA-N 0 0 199.172 1.051 10 30 ADEERN C=CCN(CC)C(=O)N[C@H](C)C=C 308225980 573020784 /nfs/dbraw/zinc/02/07/84/573020784.db2.gz MZGQMXBKQLNCFW-SECBINFHSA-N 0 0 182.267 1.778 10 30 ADEERN N#C[C@]1(NCCCO)CCC[C@H]2C[C@H]21 308482852 573020788 /nfs/dbraw/zinc/02/07/88/573020788.db2.gz NONDJOKWPARLQL-HBNTYKKESA-N 0 0 194.278 1.041 10 30 ADEERN CCOC1=CC(O)=C(C=O)[C@H](C)C1 238253588 573020794 /nfs/dbraw/zinc/02/07/94/573020794.db2.gz UHEIZRBHAPZZNE-APPZFPTMSA-N 0 0 182.219 1.331 10 30 ADEERN C=CC[C@H]1CCN(Cc2nc[nH]n2)C1 1118893314 757718802 /nfs/dbraw/zinc/71/88/02/757718802.db2.gz KNSYAWBPTLMRBZ-VIFPVBQESA-N 0 0 192.266 1.203 10 30 ADEERN C[C@H](C#N)O[C@H](C)C(F)(F)F 85421980 573020800 /nfs/dbraw/zinc/02/08/00/573020800.db2.gz AKLNDKFXPNUYOT-RFZPGFLSSA-N 0 0 167.130 1.866 10 30 ADEERN Cc1ncc2c(n1)CC[C@@H](CC#N)C2 259596054 573020802 /nfs/dbraw/zinc/02/08/02/573020802.db2.gz DZMGDQVFGXJXFY-VIFPVBQESA-N 0 0 187.246 1.804 10 30 ADEERN CCOC1=CC(=O)[C@H]1C 238253984 573020822 /nfs/dbraw/zinc/02/08/22/573020822.db2.gz CURYDTHVYVHSFJ-RXMQYKEDSA-N 0 0 126.155 1.126 10 30 ADEERN C=CC[C@@H]1CCN(Cc2nc[nH]n2)C1 1118893310 757719473 /nfs/dbraw/zinc/71/94/73/757719473.db2.gz KNSYAWBPTLMRBZ-SECBINFHSA-N 0 0 192.266 1.203 10 30 ADEERN C=CCCOC(=O)COCC(F)F 1118848051 757720168 /nfs/dbraw/zinc/72/01/68/757720168.db2.gz YYQYSRCKLDSEGV-UHFFFAOYSA-N 0 0 194.177 1.387 10 30 ADEERN C[C@H]1CC(NC(=O)C23CC(C2)C3)=NO1 1118908285 757720327 /nfs/dbraw/zinc/72/03/27/757720327.db2.gz UOZNZDVLUSVHBO-MLMMTNJESA-N 0 0 194.234 1.025 10 30 ADEERN C=C[C@H](C)[C@@H]1NC(C)(C)COC1=O 141724938 573020869 /nfs/dbraw/zinc/02/08/69/573020869.db2.gz WGMMWYAPUXXDJJ-YUMQZZPRSA-N 0 0 183.251 1.102 10 30 ADEERN C[C@H](OC[C@H]1CO1)C(F)(F)F 85421831 573020886 /nfs/dbraw/zinc/02/08/86/573020886.db2.gz KZBCFJXQNJRFKM-WHFBIAKZSA-N 0 0 170.130 1.353 10 30 ADEERN N#CCc1nc2occc2s1 259595622 573020887 /nfs/dbraw/zinc/02/08/87/573020887.db2.gz GGTOWOOLMFRZAW-UHFFFAOYSA-N 0 0 164.189 1.955 10 30 ADEERN CC1(CC=O)C=CC=C1 238253893 573020892 /nfs/dbraw/zinc/02/08/92/573020892.db2.gz UBMGTXDSKRMOIB-UHFFFAOYSA-N 0 0 122.167 1.708 10 30 ADEERN CC1=C[C@H](O)[C@@H](C#N)C(C)(C)C1 238254010 573020897 /nfs/dbraw/zinc/02/08/97/573020897.db2.gz ICYOOIFBJCQVJX-BDAKNGLRSA-N 0 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/nfs/dbraw/zinc/02/30/89/573023089.db2.gz WHMPZEJXFMLQHF-ZETCQYMHSA-N 0 0 177.203 1.490 10 30 ADEERN C=CCSCC(=O)N[C@H]1CC[C@@H]1C 308227001 573023091 /nfs/dbraw/zinc/02/30/91/573023091.db2.gz FDCGQGVAEPTMNW-IUCAKERBSA-N 0 0 199.319 1.820 10 30 ADEERN C#CC[C@H]1CCC(OCC)=C[C@@H]1O 238254910 573023101 /nfs/dbraw/zinc/02/31/01/573023101.db2.gz KEGMPIMGPSVFBE-ONGXEEELSA-N 0 0 180.247 1.701 10 30 ADEERN C[C@@H]1CC(NC(=O)C23CC(C2)C3)=NO1 1118908284 757726040 /nfs/dbraw/zinc/72/60/40/757726040.db2.gz UOZNZDVLUSVHBO-AFKSGGFBSA-N 0 0 194.234 1.025 10 30 ADEERN C=C(C)Cn1oc(C)c(CC)c1=O 1118854356 757726475 /nfs/dbraw/zinc/72/64/75/757726475.db2.gz GITFMNLFJRZYMD-UHFFFAOYSA-N 0 0 181.235 1.888 10 30 ADEERN C=CC[C@H](O)[C@H](C)[C@H](O)/C(C)=C\C 308227275 573023179 /nfs/dbraw/zinc/02/31/79/573023179.db2.gz RFGCIPXJIRJHSC-QXTVLAJDSA-N 0 0 184.279 1.887 10 30 ADEERN C=CCC(O)(CC#N)CC=C 113689420 573023229 /nfs/dbraw/zinc/02/32/29/573023229.db2.gz BZSKRKGDDIONTM-UHFFFAOYSA-N 0 0 151.209 1.783 10 30 ADEERN CN(C(=O)CCC=O)[C@H]1CC1(C)C 308484326 573023277 /nfs/dbraw/zinc/02/32/77/573023277.db2.gz OLBCEHHDQWVFFF-QMMMGPOBSA-N 0 0 183.251 1.222 10 30 ADEERN C[C@H](CC#N)Nc1cnn(C)c1 82403657 573023329 /nfs/dbraw/zinc/02/33/29/573023329.db2.gz BPTIMCGYVHAELG-SSDOTTSWSA-N 0 0 164.212 1.134 10 30 ADEERN CN(C#N)Cc1ccccc1C#N 306210097 573023331 /nfs/dbraw/zinc/02/33/31/573023331.db2.gz GCPQXMDGOOLKRX-UHFFFAOYSA-N 0 0 171.203 1.471 10 30 ADEERN CC1(C)N=N[C@](C)(C#N)C1=O 238255766 573023368 /nfs/dbraw/zinc/02/33/68/573023368.db2.gz WGHPOROOUGVYFJ-SSDOTTSWSA-N 0 0 151.169 1.082 10 30 ADEERN CCO[C@H](C#C[C@H](C)O)CC 238255537 573023414 /nfs/dbraw/zinc/02/34/14/573023414.db2.gz ULZVXSLNHXVYMS-IUCAKERBSA-N 0 0 156.225 1.186 10 30 ADEERN CC(C)(C#N)C1(C)COC1 258473169 573023415 /nfs/dbraw/zinc/02/34/15/573023415.db2.gz AVNRMUMLHICVKZ-UHFFFAOYSA-N 0 0 139.198 1.573 10 30 ADEERN CCO[C@@H](CC)CC=O 238255598 573026057 /nfs/dbraw/zinc/02/60/57/573026057.db2.gz RRWJYWPSXUDCAO-ZETCQYMHSA-N 0 0 130.187 1.391 10 30 ADEERN C=C[C@@H](C)OC(=O)C[C@H]1CCCO1 308227923 573026082 /nfs/dbraw/zinc/02/60/82/573026082.db2.gz FNGXJEVTRVYKGX-RKDXNWHRSA-N 0 0 184.235 1.673 10 30 ADEERN C=C1CN(c2nc(C)ncc2C)C1 1119288259 757740334 /nfs/dbraw/zinc/74/03/34/757740334.db2.gz ZPFPGKFFSLFBCN-UHFFFAOYSA-N 0 0 175.235 1.470 10 30 ADEERN C#CC[C@]1(C)C=CC(C)=C[C@@H]1O 238254325 573026115 /nfs/dbraw/zinc/02/61/15/573026115.db2.gz NEGHBIFINHJNDU-WDEREUQCSA-N 0 0 162.232 1.893 10 30 ADEERN C[C@@H](CC#N)Nc1cnn(C)c1 82403656 573026146 /nfs/dbraw/zinc/02/61/46/573026146.db2.gz BPTIMCGYVHAELG-ZETCQYMHSA-N 0 0 164.212 1.134 10 30 ADEERN Cc1cnc(C#N)cc1N[C@H](C)CO 306206361 573026161 /nfs/dbraw/zinc/02/61/61/573026161.db2.gz GVXVVDYRIPGKHO-MRVPVSSYSA-N 0 0 191.234 1.054 10 30 ADEERN N#CC[C@H](N)c1cc(N)ccc1F 104573854 573026187 /nfs/dbraw/zinc/02/61/87/573026187.db2.gz LYTVBHHRRUUZQN-VIFPVBQESA-N 0 0 179.198 1.321 10 30 ADEERN C=CCON=Cc1n[nH]c(C)c1C 1119300274 757744189 /nfs/dbraw/zinc/74/41/89/757744189.db2.gz 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/nfs/dbraw/zinc/75/34/14/757753414.db2.gz HALBZXFFSQUWRG-JTQLQIEISA-N 0 0 197.278 1.230 10 30 ADEERN C=CC[C@H](CO)CNc1ncc(C)o1 1119353691 757754388 /nfs/dbraw/zinc/75/43/88/757754388.db2.gz PAMSAJMZTRMSDY-VIFPVBQESA-N 0 0 196.250 1.580 10 30 ADEERN C=CCC[C@@H](NN)[C@H]1CC1(C)C 232801923 573032477 /nfs/dbraw/zinc/03/24/77/573032477.db2.gz MKUUGPDMXTUDHL-RKDXNWHRSA-N 0 0 168.284 1.831 10 30 ADEERN Cc1nnn(N=C[C@H]2C[C@H]2C)c1C 1119357383 757755210 /nfs/dbraw/zinc/75/52/10/757755210.db2.gz GSDFLTFNWQZYOW-HZGVNTEJSA-N 0 0 178.239 1.385 10 30 ADEERN C=CC[C@@H](C)OC(=O)CCOC 1119399740 757755538 /nfs/dbraw/zinc/75/55/38/757755538.db2.gz YKYSSVMNBLLTQN-MRVPVSSYSA-N 0 0 172.224 1.531 10 30 ADEERN CC[C@@H]1CCC[C@H](CC=O)O1 238262526 573039250 /nfs/dbraw/zinc/03/92/50/573039250.db2.gz VXGNWXLICAJLQQ-RKDXNWHRSA-N 0 0 156.225 1.923 10 30 ADEERN CCc1nc(C=NN(C)CC)cs1 308237431 573039258 /nfs/dbraw/zinc/03/92/58/573039258.db2.gz RGZBCZNYQIGALG-UHFFFAOYSA-N 0 0 197.307 1.991 10 30 ADEERN C=CC[C@H](C)Sc1nnnn1CC 1119340568 757758828 /nfs/dbraw/zinc/75/88/28/757758828.db2.gz SAHPEQQFHIAPSY-ZETCQYMHSA-N 0 0 198.295 1.750 10 30 ADEERN C=CC[C@@H](CO)Nc1ncc(C)o1 1119353892 757759462 /nfs/dbraw/zinc/75/94/62/757759462.db2.gz UQQHMWXHQDYKCW-QMMMGPOBSA-N 0 0 182.223 1.332 10 30 ADEERN C=CC[C@@H](CO)CNc1ncc(C)o1 1119353690 757760761 /nfs/dbraw/zinc/76/07/61/757760761.db2.gz PAMSAJMZTRMSDY-SECBINFHSA-N 0 0 196.250 1.580 10 30 ADEERN COc1ccc2c(c1)C[C@]1(CC2)CO1 123488496 573041845 /nfs/dbraw/zinc/04/18/45/573041845.db2.gz LHDVFIFFNDPAQB-GFCCVEGCSA-N 0 0 190.242 1.953 10 30 ADEERN C/C=C\C(=O)[C@@H](C)OC(C)=O 224594798 573041848 /nfs/dbraw/zinc/04/18/48/573041848.db2.gz FJLRVZRUGWQSJR-WWVFMHICSA-N 0 0 156.181 1.083 10 30 ADEERN Cc1c[nH]c2ccc(C[C@H](N)C#N)cc12 259599477 573041857 /nfs/dbraw/zinc/04/18/57/573041857.db2.gz BABJPXATYYHKLD-JTQLQIEISA-N 0 0 199.257 1.870 10 30 ADEERN C#CCCNc1ncc(C)o1 1119345755 757761325 /nfs/dbraw/zinc/76/13/25/757761325.db2.gz BAPYTVIUVRACCO-UHFFFAOYSA-N 0 0 150.181 1.418 10 30 ADEERN CCCCNC=CC(C)=O 104586635 573041871 /nfs/dbraw/zinc/04/18/71/573041871.db2.gz LCPBGFGMQLZXBM-FNORWQNLSA-N 0 0 141.214 1.479 10 30 ADEERN Cc1nnn(N=C[C@@H]2C[C@H]2C)c1C 1119357385 757761559 /nfs/dbraw/zinc/76/15/59/757761559.db2.gz GSDFLTFNWQZYOW-MUWHJKNJSA-N 0 0 178.239 1.385 10 30 ADEERN C=CC[C@@H](C)Sc1nnnn1CC 1119340567 757761682 /nfs/dbraw/zinc/76/16/82/757761682.db2.gz SAHPEQQFHIAPSY-SSDOTTSWSA-N 0 0 198.295 1.750 10 30 ADEERN C#CC[C@H]1CCN(C(=O)NC2CC2)C1 1119378452 757761757 /nfs/dbraw/zinc/76/17/57/757761757.db2.gz GELJPRBPPAPWDR-VIFPVBQESA-N 0 0 192.262 1.204 10 30 ADEERN C=CC[C@H](C)OC(=O)CCOC 1119399742 757762197 /nfs/dbraw/zinc/76/21/97/757762197.db2.gz YKYSSVMNBLLTQN-QMMMGPOBSA-N 0 0 172.224 1.531 10 30 ADEERN C=C(C)CN(C)c1ncc(C)o1 1119352333 757762357 /nfs/dbraw/zinc/76/23/57/757762357.db2.gz BDCBHFAGBLGGOX-UHFFFAOYSA-N 0 0 166.224 1.995 10 30 ADEERN C=CC[C@H](CO)Nc1ncc(C)o1 1119353891 757763175 /nfs/dbraw/zinc/76/31/75/757763175.db2.gz 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QSZBIKROSMVHMQ-UHFFFAOYSA-N 0 0 184.198 1.841 10 30 ADEERN CC(C)(C)C(=O)C(C#N)C#N 88329501 573117870 /nfs/dbraw/zinc/11/78/70/573117870.db2.gz UDEGDFIPVYZBGQ-UHFFFAOYSA-N 0 0 150.181 1.265 10 30 ADEERN Cc1ccc(C=Nc2nc[nH]n2)cc1 308268189 573120492 /nfs/dbraw/zinc/12/04/92/573120492.db2.gz MQEAOCHWLJMSEK-UHFFFAOYSA-N 0 0 186.218 1.864 10 30 ADEERN O=C[C@H]1CCC[C@@H](C=O)C1 114783319 573120538 /nfs/dbraw/zinc/12/05/38/573120538.db2.gz WHKHKMGAZGBKCK-OCAPTIKFSA-N 0 0 140.182 1.191 10 30 ADEERN C[C@@H](CC=O)c1ccc(F)c(O)c1O 257947658 573120541 /nfs/dbraw/zinc/12/05/41/573120541.db2.gz AMOYFVQUWKQQTP-LURJTMIESA-N 0 0 198.193 1.929 10 30 ADEERN C=CC[C@H]([NH3+])C(=O)N1CCCC1(C)C 128745013 573120556 /nfs/dbraw/zinc/12/05/56/573120556.db2.gz RQJMTHFRDGIOIC-VIFPVBQESA-N 0 0 196.294 1.291 10 30 ADEERN C[C@@H](CC#N)NO[C@H]1CCCCO1 308268474 573121715 /nfs/dbraw/zinc/12/17/15/573121715.db2.gz QWRDTGQQNBPPDX-IUCAKERBSA-N 0 0 184.239 1.336 10 30 ADEERN C=C[C@@H](O)C[C@@H](C)OCC 238280775 573121760 /nfs/dbraw/zinc/12/17/60/573121760.db2.gz KFWRESGYHFYQPK-HTQZYQBOSA-N 0 0 144.214 1.348 10 30 ADEERN Cc1nc(C#N)cc(-n2ccnc2C)n1 308274298 573121790 /nfs/dbraw/zinc/12/17/90/573121790.db2.gz XSGCVWPPDHCPJD-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN C[C@@H]1CCN1Cc1ccc(C#N)nc1 1140539974 757909907 /nfs/dbraw/zinc/90/99/07/757909907.db2.gz FWUPOMRFMWPDKB-SECBINFHSA-N 0 0 187.246 1.547 10 30 ADEERN C[C@@H](C#N)COC(=O)CCCC#N 308274175 573121804 /nfs/dbraw/zinc/12/18/04/573121804.db2.gz UIPHURIZLVTRRS-QMMMGPOBSA-N 0 0 180.207 1.383 10 30 ADEERN C=C(C)[C@H](C)OC(=O)CSCC#N 308274178 573121886 /nfs/dbraw/zinc/12/18/86/573121886.db2.gz UIUUTAKUCFWVPF-QMMMGPOBSA-N 0 0 199.275 1.751 10 30 ADEERN C[C@H]1CCC(=CN)C(=O)C1 104649319 573121890 /nfs/dbraw/zinc/12/18/90/573121890.db2.gz LUMHYSDCIXZCFZ-ZHURGCMGSA-N 0 0 139.198 1.218 10 30 ADEERN C[C@@H]1[C@H](C#N)[C@H]1c1ccncc1 259601185 573121900 /nfs/dbraw/zinc/12/19/00/573121900.db2.gz MDOFYTOEXYUIBH-FKTZTGRPSA-N 0 0 158.204 1.955 10 30 ADEERN C[C@@H](CC#N)NO[C@@H]1CCCCO1 308268473 573121904 /nfs/dbraw/zinc/12/19/04/573121904.db2.gz QWRDTGQQNBPPDX-DTWKUNHWSA-N 0 0 184.239 1.336 10 30 ADEERN C[C@@H]1[C@H](C#N)[C@@H]1c1ccncc1 259601187 573125488 /nfs/dbraw/zinc/12/54/88/573125488.db2.gz MDOFYTOEXYUIBH-JEZHCXPESA-N 0 0 158.204 1.955 10 30 ADEERN Cc1[nH]c[nH+]c1C(=N[O-])c1ccco1 308270178 573125524 /nfs/dbraw/zinc/12/55/24/573125524.db2.gz USNPLPMLGWQHRD-UHFFFAOYSA-N 0 0 191.190 1.538 10 30 ADEERN N#Cc1cncn1-c1ccccn1 259335760 573125525 /nfs/dbraw/zinc/12/55/25/573125525.db2.gz LKLQMINCEWSOLJ-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN C#CCCCNC(=O)N[C@H](C)CF 308277254 573128391 /nfs/dbraw/zinc/12/83/91/573128391.db2.gz VPDFSLXVNDRGIL-MRVPVSSYSA-N 0 0 186.230 1.057 10 30 ADEERN C[C@@H](CCC#N)CN=NCC1CC1 308278666 573134855 /nfs/dbraw/zinc/13/48/55/573134855.db2.gz WDTUYJJNRHEBIZ-VIFPVBQESA-N 0 0 179.267 1.912 10 30 ADEERN N#Cc1ccc(OCCCCO)nc1 215529157 573134891 /nfs/dbraw/zinc/13/48/91/573134891.db2.gz GSLQVEZHZRKCSH-UHFFFAOYSA-N 0 0 192.218 1.105 10 30 ADEERN CC[C@H](C#N)N1CCC[C@H](C(C)=O)C1 82644720 573139355 /nfs/dbraw/zinc/13/93/55/573139355.db2.gz GXLXOJKFWGJBPI-WDEREUQCSA-N 0 0 194.278 1.590 10 30 ADEERN C[C@H]1CCN1Cc1ccc(C#N)nc1 1140539975 757920583 /nfs/dbraw/zinc/92/05/83/757920583.db2.gz FWUPOMRFMWPDKB-VIFPVBQESA-N 0 0 187.246 1.547 10 30 ADEERN C=C[C@H](C#C[C@@H](C)O)CC 238289793 573139430 /nfs/dbraw/zinc/13/94/30/573139430.db2.gz FRWOFULXYXGGMD-BDAKNGLRSA-N 0 0 138.210 1.583 10 30 ADEERN C=CCONC(=O)CC[C@H]1CCOC1 1140879552 757923654 /nfs/dbraw/zinc/92/36/54/757923654.db2.gz IRCJTUSCAKHHMP-VIFPVBQESA-N 0 0 199.250 1.037 10 30 ADEERN C=CCONC(=O)c1cncc(F)c1 1140879366 757923859 /nfs/dbraw/zinc/92/38/59/757923859.db2.gz CTCBPIIAEANKLQ-UHFFFAOYSA-N 0 0 196.181 1.068 10 30 ADEERN C=CCONC(=O)c1ccc(OC)o1 1140879651 757923999 /nfs/dbraw/zinc/92/39/99/757923999.db2.gz KYZXYMZGPJVPLQ-UHFFFAOYSA-N 0 0 197.190 1.136 10 30 ADEERN C=C(Cl)[C@@H](CO)OCC 238289852 573146721 /nfs/dbraw/zinc/14/67/21/573146721.db2.gz QLIWAZYZRYHSKP-ZCFIWIBFSA-N 0 0 150.605 1.136 10 30 ADEERN C=CCONC(=O)c1ccc(C)s1 1140875904 757924534 /nfs/dbraw/zinc/92/45/34/757924534.db2.gz HJGSGEPLCLDVDU-UHFFFAOYSA-N 0 0 197.259 1.904 10 30 ADEERN CC[C@H](C#N)N1CCCC[C@@H]1C(C)=O 82645192 573146728 /nfs/dbraw/zinc/14/67/28/573146728.db2.gz XLOVVBCELNYTRC-GHMZBOCLSA-N 0 0 194.278 1.732 10 30 ADEERN COCCC(N)=NOCC[C@H](C)F 308503003 573146798 /nfs/dbraw/zinc/14/67/98/573146798.db2.gz XVBSRCINWUDUBF-ZETCQYMHSA-N 0 0 192.234 1.060 10 30 ADEERN C=CCONC(=O)CC[C@@H]1CCOC1 1140879551 757927400 /nfs/dbraw/zinc/92/74/00/757927400.db2.gz IRCJTUSCAKHHMP-SECBINFHSA-N 0 0 199.250 1.037 10 30 ADEERN C=CC[C@@H]([NH3+])C(=O)NC[C@@H](C)C(C)C 128868998 573146876 /nfs/dbraw/zinc/14/68/76/573146876.db2.gz XMICIQAKCNHWNU-NXEZZACHSA-N 0 0 198.310 1.298 10 30 ADEERN C=CCONC(=O)c1ccccc1C 1140876205 757929874 /nfs/dbraw/zinc/92/98/74/757929874.db2.gz UTNVOEKUBNXXIF-UHFFFAOYSA-N 0 0 191.230 1.842 10 30 ADEERN CC[C@@H](C#N)NC[C@]1(C)CCOC1 308287762 573148131 /nfs/dbraw/zinc/14/81/31/573148131.db2.gz CSMSSYYTPYLICY-UWVGGRQHSA-N 0 0 182.267 1.305 10 30 ADEERN N#CC[C@@H](N)c1ccc2[nH]ccc2n1 89220996 573148145 /nfs/dbraw/zinc/14/81/45/573148145.db2.gz VWEDOGWIKFBMFN-SSDOTTSWSA-N 0 0 186.218 1.476 10 30 ADEERN C#C[C@](C)(O)CSCCC 114961084 573148154 /nfs/dbraw/zinc/14/81/54/573148154.db2.gz QNAUXZPLGHRDRP-QMMMGPOBSA-N 0 0 158.266 1.514 10 30 ADEERN C[C@@H]1C[C@H]1CN(C)CC#N 82648577 573148176 /nfs/dbraw/zinc/14/81/76/573148176.db2.gz GLGHXEHRUHYFLN-SFYZADRCSA-N 0 0 138.214 1.098 10 30 ADEERN C=COCCOC(=O)C(C)(C)C#N 308287824 573148184 /nfs/dbraw/zinc/14/81/84/573148184.db2.gz ZVQHFGVQJZTZGN-UHFFFAOYSA-N 0 0 183.207 1.239 10 30 ADEERN C=CCONC(=O)c1ccccc1O 1140879341 757932278 /nfs/dbraw/zinc/93/22/78/757932278.db2.gz CIGXWRKYEBGEFU-UHFFFAOYSA-N 0 0 193.202 1.240 10 30 ADEERN CC[C@H]1CCCC[C@@H]1/C(N)=N/O 82657731 573148218 /nfs/dbraw/zinc/14/82/18/573148218.db2.gz OHDGQWFZTYEQNS-YUMQZZPRSA-N 0 0 170.256 1.949 10 30 ADEERN CCC1(S)COC1 258551967 573148254 /nfs/dbraw/zinc/14/82/54/573148254.db2.gz KXUKPMSPIDSEMM-UHFFFAOYSA-N 0 0 118.201 1.095 10 30 ADEERN N#CC[C@H](N)c1ccc2[nH]ccc2n1 89220999 573148268 /nfs/dbraw/zinc/14/82/68/573148268.db2.gz VWEDOGWIKFBMFN-ZETCQYMHSA-N 0 0 186.218 1.476 10 30 ADEERN CC[C@@H](C#N)N1CCC(C(C)=O)CC1 82644868 573148292 /nfs/dbraw/zinc/14/82/92/573148292.db2.gz SZIXXHSLKMPFFJ-NSHDSACASA-N 0 0 194.278 1.590 10 30 ADEERN C=C(C)CNN=C(C)[C@H](C)COC 308504901 573148304 /nfs/dbraw/zinc/14/83/04/573148304.db2.gz YRGGPXMEEOQOHV-SECBINFHSA-N 0 0 184.283 1.811 10 30 ADEERN C=CCCC[C@H](NN)c1coc(C)n1 308504308 573148311 /nfs/dbraw/zinc/14/83/11/573148311.db2.gz YCTSCAOVMLTHMU-VIFPVBQESA-N 0 0 195.266 1.844 10 30 ADEERN CC(=O)[C@H]1CCCCN1[C@@H](C)C#N 82645047 573148335 /nfs/dbraw/zinc/14/83/35/573148335.db2.gz QHTKFWAFLLFLHU-WCBMZHEXSA-N 0 0 180.251 1.342 10 30 ADEERN CC(C)[C@H](C)NC(=O)C[C@@H](C)C#N 308287654 573148363 /nfs/dbraw/zinc/14/83/63/573148363.db2.gz ZRHKAHFKLJIEFA-BDAKNGLRSA-N 0 0 182.267 1.697 10 30 ADEERN C=CCC(=O)N1CCC[C@H](C)[C@H]1CO 688728813 573148379 /nfs/dbraw/zinc/14/83/79/573148379.db2.gz FUKYKROSULWVFP-VHSXEESVSA-N 0 0 197.278 1.182 10 30 ADEERN CC[C@H](C)[C@H](C)N[C@@H](C#N)COC 308288794 573148391 /nfs/dbraw/zinc/14/83/91/573148391.db2.gz FVTCINWYBWVHFY-GUBZILKMSA-N 0 0 184.283 1.549 10 30 ADEERN CC[C@H](C)[C@@H](C)N[C@@H](C#N)COC 308288793 573148397 /nfs/dbraw/zinc/14/83/97/573148397.db2.gz FVTCINWYBWVHFY-AEJSXWLSSA-N 0 0 184.283 1.549 10 30 ADEERN N#CC[C@H](N)c1cnc2cc[nH]c2c1 89221496 573150640 /nfs/dbraw/zinc/15/06/40/573150640.db2.gz RQPYZRZUDDMVPK-QMMMGPOBSA-N 0 0 186.218 1.476 10 30 ADEERN N#CC[C@H](N)c1ccc(F)nc1 104668310 573152597 /nfs/dbraw/zinc/15/25/97/573152597.db2.gz XCHQESSSNGZUDP-ZETCQYMHSA-N 0 0 165.171 1.134 10 30 ADEERN CCCNN=C(C)c1cncn1C 308506495 573152660 /nfs/dbraw/zinc/15/26/60/573152660.db2.gz ZJRYRVJEFFQHHY-UHFFFAOYSA-N 0 0 180.255 1.144 10 30 ADEERN C1=C(/C=N/c2cncnc2)COCC1 89224240 573153765 /nfs/dbraw/zinc/15/37/65/573153765.db2.gz DWEFQYKZHNGQJE-YIXHJXPBSA-N 0 0 189.218 1.526 10 30 ADEERN CC1(c2nnc3cc(C#N)ccn23)CC1 308805644 573153839 /nfs/dbraw/zinc/15/38/39/573153839.db2.gz MGRWKSMIBIYGKT-UHFFFAOYSA-N 0 0 198.229 1.652 10 30 ADEERN CC(C)=C(F)C(=O)OC[C@H](C)C#N 308283911 573153861 /nfs/dbraw/zinc/15/38/61/573153861.db2.gz XYZUNZINAMEBBL-SSDOTTSWSA-N 0 0 185.198 1.953 10 30 ADEERN C#C[C@@H](C)NC[C@@H](C#N)CCC#N 308284495 573153896 /nfs/dbraw/zinc/15/38/96/573153896.db2.gz YIPKFIRFLPTIFN-NXEZZACHSA-N 0 0 175.235 1.041 10 30 ADEERN CN1CCC(C)(C)[C@@H](C#N)C1 259348598 573153904 /nfs/dbraw/zinc/15/39/04/573153904.db2.gz SXFXSWORYRBBRX-QMMMGPOBSA-N 0 0 152.241 1.488 10 30 ADEERN COCCC[C@@H]1OC[C@H](CC#N)O1 258552602 573157042 /nfs/dbraw/zinc/15/70/42/573157042.db2.gz HZGRUMDOIPHTDV-DTWKUNHWSA-N 0 0 185.223 1.068 10 30 ADEERN CC[C@@H]1O[C@@]2(C)C=CC(=O)[C@@H]1O2 238292829 573157046 /nfs/dbraw/zinc/15/70/46/573157046.db2.gz QSZHWQOHULROCA-XHNCKOQMSA-N 0 0 168.192 1.036 10 30 ADEERN CC(C)(C)CCN1CCNC[C@@H]1C#N 85805631 573157067 /nfs/dbraw/zinc/15/70/67/573157067.db2.gz ZMULZRNMCLBITF-JTQLQIEISA-N 0 0 195.310 1.220 10 30 ADEERN C=C(COCC)C(=O)c1cscn1 387626150 573157093 /nfs/dbraw/zinc/15/70/93/573157093.db2.gz DGNRSKVITMKULW-UHFFFAOYSA-N 0 0 197.259 1.919 10 30 ADEERN CC(F)(F)C(=O)CC#N 115026602 573157094 /nfs/dbraw/zinc/15/70/94/573157094.db2.gz DTUOECIYJNSLDL-UHFFFAOYSA-N 0 0 133.097 1.124 10 30 ADEERN CN1CCC(C)(C)[C@H](C#N)C1 259348595 573157104 /nfs/dbraw/zinc/15/71/04/573157104.db2.gz SXFXSWORYRBBRX-MRVPVSSYSA-N 0 0 152.241 1.488 10 30 ADEERN C=C(C)COC(=O)c1nscc1N 308282251 573157136 /nfs/dbraw/zinc/15/71/36/573157136.db2.gz YGLLOCDSKOMUFD-UHFFFAOYSA-N 0 0 198.247 1.458 10 30 ADEERN N#CCC[C@H]1CC(=O)c2c[nH]nc2C1 259602038 573157160 /nfs/dbraw/zinc/15/71/60/573157160.db2.gz FIHOCSNAEZXQAI-SSDOTTSWSA-N 0 0 189.218 1.459 10 30 ADEERN C#C[C@@H](NCc1ncc[nH]1)C(C)(C)C 308505993 573157171 /nfs/dbraw/zinc/15/71/71/573157171.db2.gz IRVNXSSHVLKSAY-SECBINFHSA-N 0 0 191.278 1.547 10 30 ADEERN O=C[C@@H]1Cc2ccc(F)cc2C1 115040514 573157191 /nfs/dbraw/zinc/15/71/91/573157191.db2.gz GKRMVZLGUFCATJ-SSDOTTSWSA-N 0 0 164.179 1.739 10 30 ADEERN C[C@H]1CCCCN1C(=O)CCC=O 308282584 573157227 /nfs/dbraw/zinc/15/72/27/573157227.db2.gz XPVQOKZZWXRXMR-VIFPVBQESA-N 0 0 183.251 1.367 10 30 ADEERN Cc1cc(C#N)nc(-c2ccccn2)n1 259346909 573157232 /nfs/dbraw/zinc/15/72/32/573157232.db2.gz HRTDOIVRHBHFRZ-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN C=NN1CCCCCC1 115062474 573157245 /nfs/dbraw/zinc/15/72/45/573157245.db2.gz DTYPUUOPUXUXIS-UHFFFAOYSA-N 0 0 126.203 1.478 10 30 ADEERN CCO[C@H]1CC(=O)C1=C(C)C 238292866 573157268 /nfs/dbraw/zinc/15/72/68/573157268.db2.gz TZAMDSWXFFEHKG-QMMMGPOBSA-N 0 0 154.209 1.701 10 30 ADEERN C=CCCON=Cc1ccncn1 308283549 573157271 /nfs/dbraw/zinc/15/72/71/573157271.db2.gz YYOYWDKGBKTJNB-UHFFFAOYSA-N 0 0 177.207 1.403 10 30 ADEERN C/C=C\C(=O)N(C)C1(C#N)CCC1 308284913 573160061 /nfs/dbraw/zinc/16/00/61/573160061.db2.gz CXZDPAKYDMIHGI-HYXAFXHYSA-N 0 0 178.235 1.467 10 30 ADEERN C=C(CN(C)Cc1nccs1)OC 308268616 573160078 /nfs/dbraw/zinc/16/00/78/573160078.db2.gz QVLVMNCPJRAXCZ-UHFFFAOYSA-N 0 0 198.291 1.735 10 30 ADEERN CC[C@@H](C)ON=C1C(=O)OC[C@@H]1C 308285721 573160103 /nfs/dbraw/zinc/16/01/03/573160103.db2.gz AURIVPBVAAADMN-NKWVEPMBSA-N 0 0 185.223 1.350 10 30 ADEERN C=C[C@H](C)N[C@@H](C)c1nc(C)no1 308284981 573160118 /nfs/dbraw/zinc/16/01/18/573160118.db2.gz YMSLODHGASNQKI-BQBZGAKWSA-N 0 0 181.239 1.603 10 30 ADEERN CCC(C)(C)CNC(=O)CCC=O 308284880 573162848 /nfs/dbraw/zinc/16/28/48/573162848.db2.gz CWYDRWCVOBVMEP-UHFFFAOYSA-N 0 0 185.267 1.518 10 30 ADEERN CCCCCNN=Cc1cc[nH]n1 308285938 573162861 /nfs/dbraw/zinc/16/28/61/573162861.db2.gz BXBJUIJUIBRVFN-UHFFFAOYSA-N 0 0 180.255 1.523 10 30 ADEERN Cc1cc(F)ncc1[C@@H](N)CC#N 104674047 573162870 /nfs/dbraw/zinc/16/28/70/573162870.db2.gz BJYGSVSHKYHXBH-QMMMGPOBSA-N 0 0 179.198 1.443 10 30 ADEERN Cc1ccsc1C(=O)[C@@H]1CO1 259350702 573162904 /nfs/dbraw/zinc/16/29/04/573162904.db2.gz VTNKILOVZLXIAI-LURJTMIESA-N 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/nfs/dbraw/zinc/16/40/40/573164040.db2.gz PLGRTENKDWYONA-SFYZADRCSA-N 0 0 196.250 1.671 10 30 ADEERN CC[C@@H]([NH+](C)C)C1(C#N)CC1 259349504 573164082 /nfs/dbraw/zinc/16/40/82/573164082.db2.gz FMICGCAGTYWGIE-MRVPVSSYSA-N 0 0 152.241 1.630 10 30 ADEERN C=CCN[C@@](C)(C(=O)OC)[C@H](C)CC 308512549 573164141 /nfs/dbraw/zinc/16/41/41/573164141.db2.gz CTZBBJWOHSVEIB-MWLCHTKSSA-N 0 0 199.294 1.740 10 30 ADEERN N#Cc1cnn(CC[C@@H]2CCOC2)c1 306560434 573166359 /nfs/dbraw/zinc/16/63/59/573166359.db2.gz BBNZKVNWAXTBQU-SECBINFHSA-N 0 0 191.234 1.181 10 30 ADEERN C[C@H](O)[C@@H](C#N)c1ccccc1 115225840 573166371 /nfs/dbraw/zinc/16/63/71/573166371.db2.gz JPXOOJUJPLVKBA-WCBMZHEXSA-N 0 0 161.204 1.675 10 30 ADEERN C=C(C)[C@](C)(O)C[C@H]1CCCO1 642857954 573166372 /nfs/dbraw/zinc/16/63/72/573166372.db2.gz ICRRJGVLZURFEF-NXEZZACHSA-N 0 0 170.252 1.883 10 30 ADEERN C=C[C@@H](NN)C1(OC)CCC(C)CC1 125786367 573166377 /nfs/dbraw/zinc/16/63/77/573166377.db2.gz GGCOCXRYPSGYNR-HSOILSAZSA-N 0 0 198.310 1.600 10 30 ADEERN Cc1ccc([C@H](C#N)CO)cc1 115222943 573166394 /nfs/dbraw/zinc/16/63/94/573166394.db2.gz SOCASDSZUICZSH-SNVBAGLBSA-N 0 0 161.204 1.595 10 30 ADEERN C=CCN(C)C(=O)NO[C@H](C)CC 308289715 573166413 /nfs/dbraw/zinc/16/64/13/573166413.db2.gz GIMBNLMWVCSJSR-MRVPVSSYSA-N 0 0 186.255 1.544 10 30 ADEERN N#CC[C@H](N)c1ccc[nH]c1=S 104674849 573166422 /nfs/dbraw/zinc/16/64/22/573166422.db2.gz OHVYUUNBKRIDKH-ZETCQYMHSA-N 0 0 179.248 1.284 10 30 ADEERN N#CCNC[C@H]1C[C@H]1c1ccccc1 308512438 573166428 /nfs/dbraw/zinc/16/64/28/573166428.db2.gz KTTWELKXKNNCHH-NEPJUHHUSA-N 0 0 186.258 1.903 10 30 ADEERN C=CCN(C)C(=O)[C@@H]1OCC[C@H]1C 308289364 573166483 /nfs/dbraw/zinc/16/64/83/573166483.db2.gz GCFYGNLNBRXQJB-RKDXNWHRSA-N 0 0 183.251 1.056 10 30 ADEERN C#CCN(C)Cc1ocnc1C 1141052941 757977301 /nfs/dbraw/zinc/97/73/01/757977301.db2.gz SOKWMSHMKXTBNN-UHFFFAOYSA-N 0 0 164.208 1.048 10 30 ADEERN N#Cc1cc(Nn2cccc2)ccn1 85832252 573166534 /nfs/dbraw/zinc/16/65/34/573166534.db2.gz DPRGRKABRYHOFT-UHFFFAOYSA-N 0 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/nfs/dbraw/zinc/17/08/95/573170895.db2.gz GWSSXFSVZYNLFN-IUCAKERBSA-N 0 0 183.251 1.222 10 30 ADEERN CCc1c(C#N)ccc2c1OCO2 238302989 573170914 /nfs/dbraw/zinc/17/09/14/573170914.db2.gz NCUGARIYZJHJGX-UHFFFAOYSA-N 0 0 175.187 1.849 10 30 ADEERN CC#CCCOC(=O)C1(SC)CC1 308291631 573170920 /nfs/dbraw/zinc/17/09/20/573170920.db2.gz FJQUDKICVMSSSJ-UHFFFAOYSA-N 0 0 198.287 1.839 10 30 ADEERN C=C[C@H](C)[C@H](C)C(=S)NC 238304069 573177352 /nfs/dbraw/zinc/17/73/52/573177352.db2.gz XMDTZFYMZPPPOR-BQBZGAKWSA-N 0 0 157.282 1.991 10 30 ADEERN CC[C@@](O)(CC=O)Cc1ccccc1 159388448 573177357 /nfs/dbraw/zinc/17/73/57/573177357.db2.gz WBLFUNVPWIXDFQ-GFCCVEGCSA-N 0 0 192.258 1.959 10 30 ADEERN C[C@H]1CC[C@](O)(CC#N)C1 85879178 573177365 /nfs/dbraw/zinc/17/73/65/573177365.db2.gz SFVMILHHJSHKMK-YUMQZZPRSA-N 0 0 139.198 1.451 10 30 ADEERN C[C@@](O)(CC#N)C1CC1 85877723 573177371 /nfs/dbraw/zinc/17/73/71/573177371.db2.gz VWSUKJMZABGPGH-SSDOTTSWSA-N 0 0 125.171 1.061 10 30 ADEERN N#Cc1cnc2c(n1)-c1nocc1CC2 259602951 573177379 /nfs/dbraw/zinc/17/73/79/573177379.db2.gz GEOHFTXKPVKDMC-UHFFFAOYSA-N 0 0 198.185 1.102 10 30 ADEERN CC(C)(C#N)C1(O)CCCC1 85880402 573182899 /nfs/dbraw/zinc/18/28/99/573182899.db2.gz QDMGZSMKWQONPU-UHFFFAOYSA-N 0 0 153.225 1.841 10 30 ADEERN Cc1ccc(NCC=O)c(C)c1 258572183 573182913 /nfs/dbraw/zinc/18/29/13/573182913.db2.gz DDFJJWCRNFFWIN-UHFFFAOYSA-N 0 0 163.220 1.914 10 30 ADEERN CC[C@@]1(C(N)=O)O[C@@H]1c1ccccc1 238306631 573182927 /nfs/dbraw/zinc/18/29/27/573182927.db2.gz QSACRCMRFGKMCS-MWLCHTKSSA-N 0 0 191.230 1.392 10 30 ADEERN C#CCCC(=O)N(C)C[C@H](C)CC 308295902 573182929 /nfs/dbraw/zinc/18/29/29/573182929.db2.gz JYQUOIBWCHOMDL-SNVBAGLBSA-N 0 0 181.279 1.904 10 30 ADEERN CC(C)(C#N)[C@](C)(O)C1CC1 85881742 573182939 /nfs/dbraw/zinc/18/29/39/573182939.db2.gz GHGIWMXSRHRGQS-SECBINFHSA-N 0 0 153.225 1.697 10 30 ADEERN CC1(C)C[C@@H]1NC(=O)[C@@H]1C[C@@H]1C#N 1142061105 757992326 /nfs/dbraw/zinc/99/23/26/757992326.db2.gz JPNCKVSQYMBOSC-PRJMDXOYSA-N 0 0 178.235 1.061 10 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757998826 /nfs/dbraw/zinc/99/88/26/757998826.db2.gz LRDNPRHJTSAKFH-UHFFFAOYSA-N 0 0 190.246 1.808 10 30 ADEERN C#CCCCCC(=O)N[C@@H]1C[C@H]1C 308298009 573186668 /nfs/dbraw/zinc/18/66/68/573186668.db2.gz KSNSAGFVPDKQTN-NXEZZACHSA-N 0 0 179.263 1.705 10 30 ADEERN C=C(C)C(=O)Nc1c(C)ncnc1C 1142508459 757999299 /nfs/dbraw/zinc/99/92/99/757999299.db2.gz ZUJVWZHHJLMNPQ-UHFFFAOYSA-N 0 0 191.234 1.608 10 30 ADEERN CC[C@@H](C#N)[C@](C)(O)C1CC1 85881780 573186684 /nfs/dbraw/zinc/18/66/84/573186684.db2.gz YOTQSCVDMNKFDK-CBAPKCEASA-N 0 0 153.225 1.697 10 30 ADEERN C=C(C)C(=O)N1CC[C@@H]2CCO[C@H]2C1 1142509874 757999771 /nfs/dbraw/zinc/99/97/71/757999771.db2.gz LYQNLQAMSFTQER-ZJUUUORDSA-N 0 0 195.262 1.200 10 30 ADEERN C=CCC[C@]1(O)COC[C@H]1CC 687955978 573186703 /nfs/dbraw/zinc/18/67/03/573186703.db2.gz YUFLJNHNXCLDNS-ZJUUUORDSA-N 0 0 170.252 1.740 10 30 ADEERN C=C/C=C\CC(=O)N(C)CCC#N 1142405551 758000078 /nfs/dbraw/zinc/00/00/78/758000078.db2.gz SOWVKBXOGFPPSW-PLNGDYQASA-N 0 0 178.235 1.491 10 30 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CC[C@H](O)C1(C#N)CCOCC1 85891352 573192886 /nfs/dbraw/zinc/19/28/86/573192886.db2.gz MUXVJVHPTWIMHT-QMMMGPOBSA-N 0 0 169.224 1.078 10 30 ADEERN COc1cccc([S@@](=O)CC#N)c1 82788345 573192888 /nfs/dbraw/zinc/19/28/88/573192888.db2.gz WYWFHBUPMUGDKR-CYBMUJFWSA-N 0 0 195.243 1.326 10 30 ADEERN CC[C@](C)(C#N)[C@@]1(O)CCCOC1 85893829 573192895 /nfs/dbraw/zinc/19/28/95/573192895.db2.gz YMJACSAIIRMUGJ-NXEZZACHSA-N 0 0 183.251 1.468 10 30 ADEERN CC[C@@H](C)N(C)C(=O)NCCC#N 308303850 573192904 /nfs/dbraw/zinc/19/29/04/573192904.db2.gz NHGINVIOAYZAJB-MRVPVSSYSA-N 0 0 183.255 1.340 10 30 ADEERN O=C[C@@]1(O)C=Cc2ccccc2C1 142107531 573192906 /nfs/dbraw/zinc/19/29/06/573192906.db2.gz WIESUMHGNDSKRB-LLVKDONJSA-N 0 0 174.199 1.186 10 30 ADEERN N#C[C@]1([C@H](O)C2CCCC2)CCOC1 85889831 573192917 /nfs/dbraw/zinc/19/29/17/573192917.db2.gz SKAVSKLZTSHBAH-GHMZBOCLSA-N 0 0 195.262 1.468 10 30 ADEERN CC[C@H](C)[S@](=O)[C@@H](C)C#N 82788449 573192926 /nfs/dbraw/zinc/19/29/26/573192926.db2.gz 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573193020 /nfs/dbraw/zinc/19/30/20/573193020.db2.gz NJQGAGOQRYFLIW-SECBINFHSA-N 0 0 184.283 1.787 10 30 ADEERN CCS(=O)(=O)[C@H]1CCC[C@@H]1C#N 82787394 573193031 /nfs/dbraw/zinc/19/30/31/573193031.db2.gz GAEIUVYNJUMQDB-SFYZADRCSA-N 0 0 187.264 1.113 10 30 ADEERN C[C@@H]1C[C@@](O)(C(C)(C)C#N)CCO1 85893206 573193037 /nfs/dbraw/zinc/19/30/37/573193037.db2.gz BOKWDIZXIRYZLD-PSASIEDQSA-N 0 0 183.251 1.466 10 30 ADEERN CC(C)(C#N)[C@H](O)C1CCOCC1 85889876 573193043 /nfs/dbraw/zinc/19/30/43/573193043.db2.gz XJLMFOPYACYVPG-SECBINFHSA-N 0 0 183.251 1.324 10 30 ADEERN CC(C)(C)C[C@@H](O)[C@]1(C#N)CCOC1 85892830 573193059 /nfs/dbraw/zinc/19/30/59/573193059.db2.gz CVCHRRHJBNYASO-KOLCDFICSA-N 0 0 197.278 1.714 10 30 ADEERN CCC(=O)Nc1cccc(C#N)n1 1142714812 758039804 /nfs/dbraw/zinc/03/98/04/758039804.db2.gz FPRMNPWJIFHWJZ-UHFFFAOYSA-N 0 0 175.191 1.302 10 30 ADEERN C=CCCC[C@@H]1OCC1=O 142251419 573193069 /nfs/dbraw/zinc/19/30/69/573193069.db2.gz JZMBAPCVPGIADO-QMMMGPOBSA-N 0 0 140.182 1.311 10 30 ADEERN N#C[C@]1([C@@H](O)C2CCCC2)CCOC1 85889829 573193071 /nfs/dbraw/zinc/19/30/71/573193071.db2.gz SKAVSKLZTSHBAH-WDEREUQCSA-N 0 0 195.262 1.468 10 30 ADEERN CCC[C@@H](O)C(C)(C)C#N 85890203 573193077 /nfs/dbraw/zinc/19/30/77/573193077.db2.gz NDOXSTRFCNXTED-SSDOTTSWSA-N 0 0 141.214 1.697 10 30 ADEERN COc1cccc([S@](=O)CC#N)c1 82788347 573193086 /nfs/dbraw/zinc/19/30/86/573193086.db2.gz WYWFHBUPMUGDKR-ZDUSSCGKSA-N 0 0 195.243 1.326 10 30 ADEERN CC[C@H](O)[C@](C)(C#N)CC 85891296 573193104 /nfs/dbraw/zinc/19/31/04/573193104.db2.gz ABISKWLOCSKQOL-YUMQZZPRSA-N 0 0 141.214 1.697 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)CC(C)C 85890500 573193112 /nfs/dbraw/zinc/19/31/12/573193112.db2.gz MTHZQNCPOOZBGN-IUCAKERBSA-N 0 0 155.241 1.943 10 30 ADEERN CC(C)(C#N)[C@@H](O)c1ccncn1 85892957 573193118 /nfs/dbraw/zinc/19/31/18/573193118.db2.gz KXQPXFNSKRKLDW-QMMMGPOBSA-N 0 0 177.207 1.060 10 30 ADEERN CC[C@H](C)[S@](=O)C[C@@H](C)C#N 82788459 573192537 /nfs/dbraw/zinc/19/25/37/573192537.db2.gz NPBGOMPBXKEWJM-LAEOZQHASA-N 0 0 173.281 1.693 10 30 ADEERN CN(CC#N)C(=O)[C@@]1(C)CC1(F)F 1142761622 758042446 /nfs/dbraw/zinc/04/24/46/758042446.db2.gz HAOORFCSHBMFNP-SSDOTTSWSA-N 0 0 188.177 1.014 10 30 ADEERN O=C(C#Cc1ccccc1)N1CC=CC1 1142857407 758053085 /nfs/dbraw/zinc/05/30/85/758053085.db2.gz WLVAAJYYTBHUDC-UHFFFAOYSA-N 0 0 197.237 1.437 10 30 ADEERN C[C@@H](C#N)[S@@](=O)c1ccccc1 82788088 573194521 /nfs/dbraw/zinc/19/45/21/573194521.db2.gz JMVBLQITTINIDY-UFBFGSQYSA-N 0 0 179.244 1.706 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1ccoc1 85889099 573194028 /nfs/dbraw/zinc/19/40/28/573194028.db2.gz MHOJSUAAGGURTP-CBAPKCEASA-N 0 0 165.192 1.863 10 30 ADEERN COC(=O)N(C)c1ccc(C#N)cn1 259365886 573194031 /nfs/dbraw/zinc/19/40/31/573194031.db2.gz ZNXYJIIJKTWGOK-UHFFFAOYSA-N 0 0 191.190 1.156 10 30 ADEERN N#CC1([C@H](O)C2CCOCC2)CCC1 85889942 573194036 /nfs/dbraw/zinc/19/40/36/573194036.db2.gz AATMLARAFWFCAX-SNVBAGLBSA-N 0 0 195.262 1.468 10 30 ADEERN N#C[C@]1(CO)CCc2ccccc21 85893153 573194044 /nfs/dbraw/zinc/19/40/44/573194044.db2.gz KIMYKNXKYHTIGD-NSHDSACASA-N 0 0 173.215 1.386 10 30 ADEERN C[C@H]1CCC[C@@](C#N)(CO)C1 85893065 573194051 /nfs/dbraw/zinc/19/40/51/573194051.db2.gz DDJUZGCHJCTCCD-DTWKUNHWSA-N 0 0 153.225 1.699 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1ccncn1 85892989 573194055 /nfs/dbraw/zinc/19/40/55/573194055.db2.gz AOQSYTNHALAOHA-CBAPKCEASA-N 0 0 177.207 1.060 10 30 ADEERN Cc1cccc(NC[C@H](C)O)c1C#N 235523884 573194069 /nfs/dbraw/zinc/19/40/69/573194069.db2.gz JZJYQMYGIICMFA-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN CC[C@](C)(C#N)[C@@]1(O)CCO[C@H](C)C1 85893197 573194076 /nfs/dbraw/zinc/19/40/76/573194076.db2.gz LFMVLDPHCUXGMS-GMTAPVOTSA-N 0 0 197.278 1.856 10 30 ADEERN N#CC1(CO)CCCCCC1 85893170 573194089 /nfs/dbraw/zinc/19/40/89/573194089.db2.gz RVCFJLHPJIAHEK-UHFFFAOYSA-N 0 0 153.225 1.843 10 30 ADEERN CC(C)(C#N)[C@@H](O)[C@H]1CCCOC1 85890005 573194097 /nfs/dbraw/zinc/19/40/97/573194097.db2.gz UGZRUOOWGFUFRK-IUCAKERBSA-N 0 0 183.251 1.324 10 30 ADEERN C[C@@H]1CCC[C@@](C#N)(CO)C1 85893062 573194103 /nfs/dbraw/zinc/19/41/03/573194103.db2.gz DDJUZGCHJCTCCD-RKDXNWHRSA-N 0 0 153.225 1.699 10 30 ADEERN CN(CC#N)C(=O)[C@]1(C)CC1(F)F 1142761623 758045790 /nfs/dbraw/zinc/04/57/90/758045790.db2.gz HAOORFCSHBMFNP-ZETCQYMHSA-N 0 0 188.177 1.014 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1ccoc1 85889105 573194117 /nfs/dbraw/zinc/19/41/17/573194117.db2.gz MHOJSUAAGGURTP-IONNQARKSA-N 0 0 165.192 1.863 10 30 ADEERN CSCC[C@@H](O)C(C)(C)C#N 85891764 573194122 /nfs/dbraw/zinc/19/41/22/573194122.db2.gz LEDGOHYLYBZLGJ-SSDOTTSWSA-N 0 0 173.281 1.650 10 30 ADEERN CC[C@@H](O)C1(C#N)CCCC1 85891350 573194128 /nfs/dbraw/zinc/19/41/28/573194128.db2.gz IBGCHAVIBVKIGM-MRVPVSSYSA-N 0 0 153.225 1.841 10 30 ADEERN CCOCCC=NNC[C@@H](C)C#N 308301374 573194129 /nfs/dbraw/zinc/19/41/29/573194129.db2.gz KRLSWECKVHWEGN-VIFPVBQESA-N 0 0 183.255 1.148 10 30 ADEERN CC[C@@](Cl)(Br)C=O 238301898 573194130 /nfs/dbraw/zinc/19/41/30/573194130.db2.gz JBKJNURPUGXFBI-BYPYZUCNSA-N 0 0 185.448 1.925 10 30 ADEERN N#CC1([C@H](O)c2ccncn2)CCC1 85893033 573194141 /nfs/dbraw/zinc/19/41/41/573194141.db2.gz JIRQMIOHHMPQGV-SECBINFHSA-N 0 0 189.218 1.204 10 30 ADEERN C=CC[C@H](CO)NC(=O)/C(C)=C/C 308302126 573194143 /nfs/dbraw/zinc/19/41/43/573194143.db2.gz MKYAODJLRDUFNY-WHXYTISESA-N 0 0 183.251 1.006 10 30 ADEERN Cc1cccn2nc(CS)nc12 259361066 573194155 /nfs/dbraw/zinc/19/41/55/573194155.db2.gz FZNWWVMTYPVWOX-UHFFFAOYSA-N 0 0 179.248 1.468 10 30 ADEERN C[C@H](C#N)[C@H](O)Cc1ccccc1 85890848 573194157 /nfs/dbraw/zinc/19/41/57/573194157.db2.gz HOOVANTZOOAFQR-MWLCHTKSSA-N 0 0 175.231 1.750 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1ccoc1 85889077 573194162 /nfs/dbraw/zinc/19/41/62/573194162.db2.gz UMNQQHXTDNSMLY-POYBYMJQSA-N 0 0 151.165 1.473 10 30 ADEERN CSCC(=O)O[C@@H]1CC[C@@H](C#N)C1 308302675 573194171 /nfs/dbraw/zinc/19/41/71/573194171.db2.gz LTOGYFZZAIQVCS-HTQZYQBOSA-N 0 0 199.275 1.585 10 30 ADEERN CS(=O)(=O)[C@H]1CCCC[C@@H]1C#N 82787621 573194172 /nfs/dbraw/zinc/19/41/72/573194172.db2.gz YEBKNSOLKFTAKS-SFYZADRCSA-N 0 0 187.264 1.113 10 30 ADEERN CC[C@@H](C#N)[C@@]1(O)CCOC(C)(C)C1 85893624 573194173 /nfs/dbraw/zinc/19/41/73/573194173.db2.gz VPGQHPLJJSJUNX-GXSJLCMTSA-N 0 0 197.278 1.856 10 30 ADEERN C#Cc1ccc(CNC(=O)CC)cc1 1142722053 758047526 /nfs/dbraw/zinc/04/75/26/758047526.db2.gz XFHJGOOFZSZRLG-UHFFFAOYSA-N 0 0 187.242 1.694 10 30 ADEERN CC[C@]1(C(N)=O)O[C@@H]1c1ccccc1 238301630 573194188 /nfs/dbraw/zinc/19/41/88/573194188.db2.gz QSACRCMRFGKMCS-KOLCDFICSA-N 0 0 191.230 1.392 10 30 ADEERN CCC[C@H](C)[C@H](O)[C@@H](C)C#N 85892186 573194207 /nfs/dbraw/zinc/19/42/07/573194207.db2.gz CVVBVVINHVDKJF-CIUDSAMLSA-N 0 0 155.241 1.943 10 30 ADEERN C/C=C(/C)C(=O)Nc1n[nH]cc1C#N 1142808310 758048762 /nfs/dbraw/zinc/04/87/62/758048762.db2.gz PQFHLJIMVXHZRY-UTCJRWHESA-N 0 0 190.206 1.186 10 30 ADEERN CC[C@@H]1C[C@@](O)([C@@H](C)C#N)CCO1 85893357 573194224 /nfs/dbraw/zinc/19/42/24/573194224.db2.gz CAQBRQPNXQQKIU-IVZWLZJFSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@@H](C#N)[C@H](O)C(C)(C)C 85892441 573194229 /nfs/dbraw/zinc/19/42/29/573194229.db2.gz DUHXRCOUOXGUOG-YUMQZZPRSA-N 0 0 155.241 1.943 10 30 ADEERN CNC=C1CCC=CC1=O 104693649 573194230 /nfs/dbraw/zinc/19/42/30/573194230.db2.gz VFUAPQCBMNTXBT-SREVYHEPSA-N 0 0 137.182 1.009 10 30 ADEERN CC[C@H](C#N)[C@@]1(O)CCO[C@H](C)C1 85893279 573194237 /nfs/dbraw/zinc/19/42/37/573194237.db2.gz BBPTYLPWACXYIV-OPRDCNLKSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@@H](C)[S@](=O)CC#N 82788416 573194239 /nfs/dbraw/zinc/19/42/39/573194239.db2.gz ISFBFUSRSHGURU-MUWHJKNJSA-N 0 0 145.227 1.057 10 30 ADEERN CC(C)(C)[C@@H](O)C1(C#N)CCOCC1 85892422 573194244 /nfs/dbraw/zinc/19/42/44/573194244.db2.gz PVGDDOSDDCBJGS-SECBINFHSA-N 0 0 197.278 1.714 10 30 ADEERN N#CC1([C@H](O)[C@H]2CCCOC2)CCC1 85890098 573194248 /nfs/dbraw/zinc/19/42/48/573194248.db2.gz SHHYRSCKDUQJKX-VHSXEESVSA-N 0 0 195.262 1.468 10 30 ADEERN CN(CCCCCO)C(C)(C)C#N 308301401 573194252 /nfs/dbraw/zinc/19/42/52/573194252.db2.gz KSWSOTLRWIVARX-UHFFFAOYSA-N 0 0 184.283 1.383 10 30 ADEERN CC1CCC(C#N)(CO)CC1 85893147 573194253 /nfs/dbraw/zinc/19/42/53/573194253.db2.gz OTNALHJPOBMWNQ-UHFFFAOYSA-N 0 0 153.225 1.699 10 30 ADEERN C[C@H](C#N)CS(=O)(=O)C(C)(C)C 82787348 573194264 /nfs/dbraw/zinc/19/42/64/573194264.db2.gz QZELZLRRQIYUAZ-SSDOTTSWSA-N 0 0 189.280 1.359 10 30 ADEERN CC[C@H](C)[S@@](=O)CCC#N 82788406 573194272 /nfs/dbraw/zinc/19/42/72/573194272.db2.gz MSWPCOWBFBFZLT-OIBJUYFYSA-N 0 0 159.254 1.447 10 30 ADEERN CC[C@@H](C)[S@](=O)CCC#N 82788408 573194281 /nfs/dbraw/zinc/19/42/81/573194281.db2.gz MSWPCOWBFBFZLT-XCBNKYQSSA-N 0 0 159.254 1.447 10 30 ADEERN CN(C)c1c(F)ccc(F)c1C#N 259364504 573194304 /nfs/dbraw/zinc/19/43/04/573194304.db2.gz IWAIEFMOZUFQOI-UHFFFAOYSA-N 0 0 182.173 1.902 10 30 ADEERN N[C@@H](S)c1cccs1 259365157 573194315 /nfs/dbraw/zinc/19/43/15/573194315.db2.gz KJVOFJCOGFHULD-YFKPBYRVSA-N 0 0 145.252 1.635 10 30 ADEERN C[C@H](C#N)NCCOC(C)(C)C 308515724 573194330 /nfs/dbraw/zinc/19/43/30/573194330.db2.gz WOORBMUNWGFHGG-MRVPVSSYSA-N 0 0 170.256 1.303 10 30 ADEERN CC(C)(C#N)[C@@H](O)C1CCOCC1 85889877 573194339 /nfs/dbraw/zinc/19/43/39/573194339.db2.gz XJLMFOPYACYVPG-VIFPVBQESA-N 0 0 183.251 1.324 10 30 ADEERN C/C=C(\C)C(=O)Nc1n[nH]cc1C#N 1142808311 758052142 /nfs/dbraw/zinc/05/21/42/758052142.db2.gz PQFHLJIMVXHZRY-ZZXKWVIFSA-N 0 0 190.206 1.186 10 30 ADEERN C[C@H](C#N)[C@H](O)[C@H]1CC=CCC1 85890663 573194348 /nfs/dbraw/zinc/19/43/48/573194348.db2.gz QEGIDSFMGUUNNJ-UTLUCORTSA-N 0 0 165.236 1.863 10 30 ADEERN CCC[C@H](O)[C@@]1(C#N)CCOC1 85890324 573194354 /nfs/dbraw/zinc/19/43/54/573194354.db2.gz HNKHIRXVEUMDQD-DTWKUNHWSA-N 0 0 169.224 1.078 10 30 ADEERN C#CC[NH2+][C@@H]1C=CCCC1 104693553 573194369 /nfs/dbraw/zinc/19/43/69/573194369.db2.gz BZMZXPBEDAMDRI-SECBINFHSA-N 0 0 135.210 1.318 10 30 ADEERN CC[C@H](C#N)[C@]1(O)CCOC(C)(C)C1 85893621 573194381 /nfs/dbraw/zinc/19/43/81/573194381.db2.gz VPGQHPLJJSJUNX-KOLCDFICSA-N 0 0 197.278 1.856 10 30 ADEERN N#CC1([C@@H](O)c2ccncn2)CCC1 85893026 573194387 /nfs/dbraw/zinc/19/43/87/573194387.db2.gz JIRQMIOHHMPQGV-VIFPVBQESA-N 0 0 189.218 1.204 10 30 ADEERN CC[C@H](C#N)[C@]1(O)CCCOC1 85893875 573194398 /nfs/dbraw/zinc/19/43/98/573194398.db2.gz BPLXCIGNSRPZIY-BDAKNGLRSA-N 0 0 169.224 1.078 10 30 ADEERN CC[C@](C)(C#N)[C@]1(O)CCO[C@H](C)C1 85893187 573194410 /nfs/dbraw/zinc/19/44/10/573194410.db2.gz LFMVLDPHCUXGMS-MXWKQRLJSA-N 0 0 197.278 1.856 10 30 ADEERN CC[C@@H](C#N)[C@]1(O)CCO[C@H](CC)C1 85893374 573194416 /nfs/dbraw/zinc/19/44/16/573194416.db2.gz YGNFRTPLCSTYNR-AXFHLTTASA-N 0 0 197.278 1.856 10 30 ADEERN CC[C@@H](C#N)[C@H](O)C1CCOCC1 85889910 573194428 /nfs/dbraw/zinc/19/44/28/573194428.db2.gz BKFHRKVRKDSOOY-WPRPVWTQSA-N 0 0 183.251 1.324 10 30 ADEERN CC[C@](C)(C#N)[C@@H](O)[C@@H]1CCCOC1 85889983 573194434 /nfs/dbraw/zinc/19/44/34/573194434.db2.gz QYXLGZXMUACYLU-OUAUKWLOSA-N 0 0 197.278 1.714 10 30 ADEERN Cc1ccccc1C[S@@](=O)CC#N 82787945 573194436 /nfs/dbraw/zinc/19/44/36/573194436.db2.gz AKZOXSANNVHIJY-CYBMUJFWSA-N 0 0 193.271 1.767 10 30 ADEERN CC[C@H](CC#N)S(=O)(=O)CC 82787359 573194450 /nfs/dbraw/zinc/19/44/50/573194450.db2.gz RIGBAQSCAYSAOY-SSDOTTSWSA-N 0 0 175.253 1.113 10 30 ADEERN CSCC[C@H](O)C(C)(C)C#N 85891770 573194474 /nfs/dbraw/zinc/19/44/74/573194474.db2.gz LEDGOHYLYBZLGJ-ZETCQYMHSA-N 0 0 173.281 1.650 10 30 ADEERN CC[C@@H](C)ON=Cc1cccnc1N 308516011 573194476 /nfs/dbraw/zinc/19/44/76/573194476.db2.gz MTQCAZXAWXYXIH-MRVPVSSYSA-N 0 0 193.250 1.813 10 30 ADEERN CC[C@H]1CC[C@@](C#N)(CO)C1 85893102 573194498 /nfs/dbraw/zinc/19/44/98/573194498.db2.gz YNOXKKYQFQWBDN-DTWKUNHWSA-N 0 0 153.225 1.699 10 30 ADEERN CCC[C@@H]1C[C@](O)([C@@H](C)C#N)CCO1 85893451 573194505 /nfs/dbraw/zinc/19/45/05/573194505.db2.gz LEBQEEYRLJHPBP-AXFHLTTASA-N 0 0 197.278 1.856 10 30 ADEERN C[C@@H](O)C1(C#N)Cc2ccccc2C1 85890930 573194509 /nfs/dbraw/zinc/19/45/09/573194509.db2.gz RYKVVHFXQBPXCX-SECBINFHSA-N 0 0 187.242 1.676 10 30 ADEERN N#CC[S@@](=O)C1CCCC1 82789557 573198747 /nfs/dbraw/zinc/19/87/47/573198747.db2.gz DAEYKJFPJRRORU-JTQLQIEISA-N 0 0 157.238 1.201 10 30 ADEERN CCC[S@](=O)CCCC#N 82788785 573198767 /nfs/dbraw/zinc/19/87/67/573198767.db2.gz RSHFNBPWIFVSFE-SNVBAGLBSA-N 0 0 159.254 1.449 10 30 ADEERN Cc1cnn([C@H](C)C[C@](C)(N)C#N)c1 82795217 573198782 /nfs/dbraw/zinc/19/87/82/573198782.db2.gz MWCTXUNTITZZNY-ZJUUUORDSA-N 0 0 192.266 1.384 10 30 ADEERN CC[C@](O)(C1CC1)[C@@H](C)C#N 85895231 573198797 /nfs/dbraw/zinc/19/87/97/573198797.db2.gz LIEOCADDAHEKGH-IONNQARKSA-N 0 0 153.225 1.697 10 30 ADEERN COc1ccccc1[C@H](O)CS 257966299 573198798 /nfs/dbraw/zinc/19/87/98/573198798.db2.gz BPFWJGYPVJZVOX-MRVPVSSYSA-N 0 0 184.260 1.658 10 30 ADEERN CC(C)n1cncc1[C@@H](O)[C@H](C)C#N 85898088 573198804 /nfs/dbraw/zinc/19/88/04/573198804.db2.gz KFDLLLJYJFWVMR-SCZZXKLOSA-N 0 0 193.250 1.657 10 30 ADEERN CC[C@@H](C#N)[S@@](=O)C(C)C 82789369 573198810 /nfs/dbraw/zinc/19/88/10/573198810.db2.gz JCXAJOUJBRQETC-OIBJUYFYSA-N 0 0 159.254 1.446 10 30 ADEERN C[C@@H](CC#N)[S@](=O)C(C)(C)C 82788697 573198819 /nfs/dbraw/zinc/19/88/19/573198819.db2.gz URDSUSKDESOJPB-WRWORJQWSA-N 0 0 173.281 1.836 10 30 ADEERN C[C@H](C#N)[S@](=O)C1CCCC1 82789574 573198826 /nfs/dbraw/zinc/19/88/26/573198826.db2.gz KHBDJIGADWIDJI-RDDDGLTNSA-N 0 0 171.265 1.590 10 30 ADEERN CCOC(=O)[C@H]1O[C@@]1(C)C1CCC1 259366080 573198836 /nfs/dbraw/zinc/19/88/36/573198836.db2.gz QJTMGKPFJOPUMA-SCZZXKLOSA-N 0 0 184.235 1.507 10 30 ADEERN CC(C)[S@](=O)CCC#N 82789292 573198843 /nfs/dbraw/zinc/19/88/43/573198843.db2.gz PMDBMMUJNHKFGZ-VIFPVBQESA-N 0 0 145.227 1.057 10 30 ADEERN CC1CCC(C#N)([C@@H](O)C=O)CC1 85897344 573198864 /nfs/dbraw/zinc/19/88/64/573198864.db2.gz QSPHHYWHSLDMIQ-KYHHOPLUSA-N 0 0 181.235 1.266 10 30 ADEERN CC(C)C[S@](=O)[C@@H](C)C#N 82789001 573198867 /nfs/dbraw/zinc/19/88/67/573198867.db2.gz XPMCRRPFZRLJCY-OIBJUYFYSA-N 0 0 159.254 1.303 10 30 ADEERN N#CC1(C2(O)CCC(=O)CC2)CCC1 85896344 573198880 /nfs/dbraw/zinc/19/88/80/573198880.db2.gz RSVFRJBAUPJBQU-UHFFFAOYSA-N 0 0 193.246 1.554 10 30 ADEERN C[C@](O)(CC=O)C1(C#N)CCCCC1 85897601 573198886 /nfs/dbraw/zinc/19/88/86/573198886.db2.gz BMVOPBRMKIUAHE-JTQLQIEISA-N 0 0 195.262 1.800 10 30 ADEERN CC[C@H](C#N)[S@](=O)CC(C)C 82789026 573198890 /nfs/dbraw/zinc/19/88/90/573198890.db2.gz VRPIVDHGMIKMIB-KCJUWKMLSA-N 0 0 173.281 1.693 10 30 ADEERN C[C@@H](C[C@@](C)(N)C#N)OCC1CC1 82795987 573198913 /nfs/dbraw/zinc/19/89/13/573198913.db2.gz OINFKURBVZTZKC-WCBMZHEXSA-N 0 0 182.267 1.433 10 30 ADEERN C[C@@H]1CC[C@@](C#N)([C@](C)(O)CC=O)C1 85897568 573198920 /nfs/dbraw/zinc/19/89/20/573198920.db2.gz AOOCBQNZKTWZEO-GMTAPVOTSA-N 0 0 195.262 1.656 10 30 ADEERN CC(C)[S@@](=O)[C@H]1CCC[C@@H]1C#N 82789383 573198938 /nfs/dbraw/zinc/19/89/38/573198938.db2.gz MRDUREJZTKJEGR-PTRXPTGYSA-N 0 0 185.292 1.836 10 30 ADEERN CC[C@@](C)(C#N)[C@H](O)c1cncn1C 85897892 573198948 /nfs/dbraw/zinc/19/89/48/573198948.db2.gz KDTWCMLJCLCSSM-ZJUUUORDSA-N 0 0 193.250 1.393 10 30 ADEERN Cc1ccccc1[S@](=O)CC#N 82789193 573198967 /nfs/dbraw/zinc/19/89/67/573198967.db2.gz JQIOGRGVEVNKQD-LBPRGKRZSA-N 0 0 179.244 1.626 10 30 ADEERN CC(C)N(C(=O)C1(C#N)CC1)C(C)C 1143170731 758063803 /nfs/dbraw/zinc/06/38/03/758063803.db2.gz AYSSUBRVERYMGE-UHFFFAOYSA-N 0 0 194.278 1.936 10 30 ADEERN CC[S@@](=O)[C@@H]1CCC[C@@H]1C#N 82788639 573198975 /nfs/dbraw/zinc/19/89/75/573198975.db2.gz HXYMQQYKECEGBX-XLDPMVHQSA-N 0 0 171.265 1.447 10 30 ADEERN N#Cc1ccc(F)c2c1OCCO2 257966083 573198976 /nfs/dbraw/zinc/19/89/76/573198976.db2.gz HSBKISUXLRYNQD-UHFFFAOYSA-N 0 0 179.150 1.469 10 30 ADEERN CCC[S@@](=O)[C@@H]1CCC[C@@H]1C#N 82788786 573198983 /nfs/dbraw/zinc/19/89/83/573198983.db2.gz QXMSDGKIGSUUOB-LNLATYFQSA-N 0 0 185.292 1.837 10 30 ADEERN CC(C)C[S@@](=O)[C@H](C)C#N 82789004 573198989 /nfs/dbraw/zinc/19/89/89/573198989.db2.gz XPMCRRPFZRLJCY-XCBNKYQSSA-N 0 0 159.254 1.303 10 30 ADEERN C#CC[N@@H+](C)Cc1cccc2n[nH]cc12 1143097188 758064314 /nfs/dbraw/zinc/06/43/14/758064314.db2.gz SOBXHSQIHPRICP-UHFFFAOYSA-N 0 0 199.257 1.628 10 30 ADEERN CCn1cncc1[C@@H](O)C(C)(C)C#N 85897988 573199002 /nfs/dbraw/zinc/19/90/02/573199002.db2.gz CZOQWKBNBQFBAY-SECBINFHSA-N 0 0 193.250 1.486 10 30 ADEERN CCC(O)=C(C#N)C(=O)[C@@H](C)CC 308305931 573199007 /nfs/dbraw/zinc/19/90/07/573199007.db2.gz OJXHTEUTEVXOGZ-YUMQZZPRSA-N 0 0 181.235 1.720 10 30 ADEERN CCC(=NC(C)C)NC#N 104696573 573199016 /nfs/dbraw/zinc/19/90/16/573199016.db2.gz QEYSWDZHJLZVLL-UHFFFAOYSA-N 0 0 139.202 1.274 10 30 ADEERN C[C@H](C[C@](C)(N)C#N)n1cccn1 82795114 573199019 /nfs/dbraw/zinc/19/90/19/573199019.db2.gz VWBDQAPGRFSQHD-BDAKNGLRSA-N 0 0 178.239 1.075 10 30 ADEERN N#CC1(C2(O)CCC2)CCCC1 85898190 573199024 /nfs/dbraw/zinc/19/90/24/573199024.db2.gz UEARTNLZMCQDPD-UHFFFAOYSA-N 0 0 165.236 1.985 10 30 ADEERN C[C@H](C#N)[C@@]1(O)CCCOCC1 85895750 573199035 /nfs/dbraw/zinc/19/90/35/573199035.db2.gz WHFVAQCIZOMZFR-RKDXNWHRSA-N 0 0 169.224 1.078 10 30 ADEERN C/C=C(C)/C=C\C(=O)N(C)CC#N 308304937 573199036 /nfs/dbraw/zinc/19/90/36/573199036.db2.gz NXTHEFDOUUCIRQ-CXBDEZGUSA-N 0 0 178.235 1.491 10 30 ADEERN Cc1cnn([C@@H](C)C[C@@](C)(N)C#N)c1 82795219 573199038 /nfs/dbraw/zinc/19/90/38/573199038.db2.gz MWCTXUNTITZZNY-VHSXEESVSA-N 0 0 192.266 1.384 10 30 ADEERN O=C1CCC=C1c1ncc[nH]1 104698068 573199084 /nfs/dbraw/zinc/19/90/84/573199084.db2.gz ACGSWBLJRNSXPH-UHFFFAOYSA-N 0 0 148.165 1.156 10 30 ADEERN CCCc1cc(C#N)nn1C 259366090 573199088 /nfs/dbraw/zinc/19/90/88/573199088.db2.gz QJWPFUKSRFRFBL-UHFFFAOYSA-N 0 0 149.197 1.244 10 30 ADEERN N#Cc1c(F)c(F)cc2c1OCCO2 257966990 573199108 /nfs/dbraw/zinc/19/91/08/573199108.db2.gz CHHRKLPHFJHJAF-UHFFFAOYSA-N 0 0 197.140 1.608 10 30 ADEERN C[C@H](C#N)C[S@](=O)C(C)(C)C 82788689 573199112 /nfs/dbraw/zinc/19/91/12/573199112.db2.gz RPWPEKOMAVZLEK-RDDDGLTNSA-N 0 0 173.281 1.693 10 30 ADEERN N#Cc1[nH]c2ncnc(C3CC3)c2c1N 259361109 573199119 /nfs/dbraw/zinc/19/91/19/573199119.db2.gz NIYURWNHCCOYLM-UHFFFAOYSA-N 0 0 199.217 1.289 10 30 ADEERN CC(C)[S@@](=O)[C@H](C)CC#N 82789365 573199140 /nfs/dbraw/zinc/19/91/40/573199140.db2.gz 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/nfs/dbraw/zinc/19/91/80/573199180.db2.gz LPRXNWKPAHHBJB-KWQFWETISA-N 0 0 173.281 1.693 10 30 ADEERN CC[C@H](C#N)C1(O)CCC1 85898203 573199209 /nfs/dbraw/zinc/19/92/09/573199209.db2.gz SIEHEEVMFJRSDL-SSDOTTSWSA-N 0 0 139.198 1.451 10 30 ADEERN Cc1ccn([C@@H](C)C[C@](C)(N)C#N)n1 82795418 573199211 /nfs/dbraw/zinc/19/92/11/573199211.db2.gz BYLZRIIIVHDIDO-UWVGGRQHSA-N 0 0 192.266 1.384 10 30 ADEERN CC[C@]1(C)OC[C@H](CC#N)O1 258582612 573199238 /nfs/dbraw/zinc/19/92/38/573199238.db2.gz JETWKFHFKBOYQQ-JGVFFNPUSA-N 0 0 155.197 1.442 10 30 ADEERN CCC[S@@](=O)C[C@@H](C)C#N 82788760 573199239 /nfs/dbraw/zinc/19/92/39/573199239.db2.gz ZQHMYNDBDWYKIO-XVKPBYJWSA-N 0 0 159.254 1.305 10 30 ADEERN CC(C)Cc1nc(CC=O)co1 257967689 573199256 /nfs/dbraw/zinc/19/92/56/573199256.db2.gz GUNQHBOELDSQLA-UHFFFAOYSA-N 0 0 167.208 1.615 10 30 ADEERN CC[C@]1(C)C(=O)C=CNC1=S 238302876 573199263 /nfs/dbraw/zinc/19/92/63/573199263.db2.gz VWFRMADWUGBDFK-MRVPVSSYSA-N 0 0 169.249 1.416 10 30 ADEERN C[C@H](C#N)[S@@](=O)C1CCCCC1 82789250 573199268 /nfs/dbraw/zinc/19/92/68/573199268.db2.gz HIZWFSQXVKZDOX-PELKAZGASA-N 0 0 185.292 1.980 10 30 ADEERN C=C=C[C@@H](C)C#C[C@@H](O)CC 238302644 573199286 /nfs/dbraw/zinc/19/92/86/573199286.db2.gz ZWIJRFIWYBFQAF-ZJUUUORDSA-N 0 0 150.221 1.738 10 30 ADEERN C=C[C@@H](C)CCNC(C)=O 104699420 573199288 /nfs/dbraw/zinc/19/92/88/573199288.db2.gz ADLYHJAFHCBSAV-SSDOTTSWSA-N 0 0 141.214 1.335 10 30 ADEERN CC[C@H]([NH3+])c1cc(C#N)c(C)cc1[O-] 238310155 573199294 /nfs/dbraw/zinc/19/92/94/573199294.db2.gz IJFLPSCXPJEXSO-JTQLQIEISA-N 0 0 190.246 1.982 10 30 ADEERN CC(C)[S@](=O)C[C@H](C)C#N 82789341 573199331 /nfs/dbraw/zinc/19/93/31/573199331.db2.gz INAFZRXVQGSWEG-XCBNKYQSSA-N 0 0 159.254 1.303 10 30 ADEERN CCCC[S@](=O)CC#N 82789134 573198721 /nfs/dbraw/zinc/19/87/21/573198721.db2.gz DQDJSRZQZJVALH-SECBINFHSA-N 0 0 145.227 1.059 10 30 ADEERN CC[C@H](O)C#Cc1cccc(F)c1 238302837 573198725 /nfs/dbraw/zinc/19/87/25/573198725.db2.gz XLYSFDUUUFXOFC-NSHDSACASA-N 0 0 178.206 1.948 10 30 ADEERN CCCCCNN=Cc1ncc[nH]1 308307175 573202310 /nfs/dbraw/zinc/20/23/10/573202310.db2.gz OZOUMRUMYYFNTD-UHFFFAOYSA-N 0 0 180.255 1.523 10 30 ADEERN COC(=O)C1=C[C@@H]2[C@H](CC1)[C@@]2(C)C=O 238311386 573202338 /nfs/dbraw/zinc/20/23/38/573202338.db2.gz ZXMYRVSZGJSFOD-IQJOONFLSA-N 0 0 194.230 1.331 10 30 ADEERN CN(CC=O)CCOCC1CCCC1 714644571 573202352 /nfs/dbraw/zinc/20/23/52/573202352.db2.gz UTNUWLPYVJKGTO-UHFFFAOYSA-N 0 0 199.294 1.324 10 30 ADEERN N#CCNC(=O)CC1CC(F)(F)C1 1143316167 758075851 /nfs/dbraw/zinc/07/58/51/758075851.db2.gz XYPKXOPXTMZQGS-UHFFFAOYSA-N 0 0 188.177 1.062 10 30 ADEERN C#CCONC(=O)[C@H](C)[C@H](C)C=C 388686254 573202367 /nfs/dbraw/zinc/20/23/67/573202367.db2.gz JUICZBDOPVCGJB-RKDXNWHRSA-N 0 0 181.235 1.126 10 30 ADEERN CCS[C@@H](C)C[C@@](C)(N)C#N 82796998 573202520 /nfs/dbraw/zinc/20/25/20/573202520.db2.gz MHTUEKAMLJAYDE-JGVFFNPUSA-N 0 0 172.297 1.759 10 30 ADEERN CC(C)[C@H](C#N)[C@H](N)c1ccc[nH]1 259367349 573202606 /nfs/dbraw/zinc/20/26/06/573202606.db2.gz KKABKYRRHZWKIP-WPRPVWTQSA-N 0 0 177.251 1.810 10 30 ADEERN C[NH2+][C@H](CS)c1ccccc1O 238311351 573202636 /nfs/dbraw/zinc/20/26/36/573202636.db2.gz QXRNMUFZYPYFAY-MRVPVSSYSA-N 0 0 183.276 1.583 10 30 ADEERN C#C[P@@](=O)(CC(C)=O)OCC 238311242 573202694 /nfs/dbraw/zinc/20/26/94/573202694.db2.gz STJNQZVQJIKAHK-NSHDSACASA-N 0 0 174.136 1.481 10 30 ADEERN C=C(C)CNC(=O)[C@H]1C[C@@H]1F 1143445271 758085914 /nfs/dbraw/zinc/08/59/14/758085914.db2.gz CECFBPGXVJMGLK-BQBZGAKWSA-N 0 0 157.188 1.037 10 30 ADEERN O=CC(F)(F)CC1CCOCC1 257969275 573202730 /nfs/dbraw/zinc/20/27/30/573202730.db2.gz YJADSRMLXQXZGT-UHFFFAOYSA-N 0 0 178.178 1.637 10 30 ADEERN C#CC(=O)Nc1cc(Cl)nc(C)n1 1143900708 758086702 /nfs/dbraw/zinc/08/67/02/758086702.db2.gz MQOYKNVRKOMBBY-UHFFFAOYSA-N 0 0 195.609 1.010 10 30 ADEERN C#CC(C)(C)NC(=O)CCC=C 69680120 573202757 /nfs/dbraw/zinc/20/27/57/573202757.db2.gz HYXKUJIEFCSGBX-UHFFFAOYSA-N 0 0 165.236 1.481 10 30 ADEERN Cn1nnc2cc(CCC=O)ccc21 257969004 573202759 /nfs/dbraw/zinc/20/27/59/573202759.db2.gz CPXMAHYWVYVOJL-UHFFFAOYSA-N 0 0 189.218 1.100 10 30 ADEERN CC(C)[C@@H](C#N)[C@@H](N)c1ccc[nH]1 259367337 573202764 /nfs/dbraw/zinc/20/27/64/573202764.db2.gz KKABKYRRHZWKIP-PSASIEDQSA-N 0 0 177.251 1.810 10 30 ADEERN N#C[C@@H]1CCCCN1C(=O)[C@H]1C[C@@H]1F 1143437851 758088802 /nfs/dbraw/zinc/08/88/02/758088802.db2.gz XAFSJOPQCVSDLL-CIUDSAMLSA-N 0 0 196.225 1.249 10 30 ADEERN C=CCC[C@@](C)([NH2+]CC1CC1)C(=O)[O-] 132099828 573204665 /nfs/dbraw/zinc/20/46/65/573204665.db2.gz OWQZIEVASIHWPA-LLVKDONJSA-N 0 0 197.278 1.796 10 30 ADEERN CC[C@]1(O)CC=CC(=O)[C@@H]1C 238310976 573204668 /nfs/dbraw/zinc/20/46/68/573204668.db2.gz HQZFVFCSOAZJBA-CBAPKCEASA-N 0 0 154.209 1.293 10 30 ADEERN CC[C@]1(O)CC(=O)C=C1Cl 238310950 573204686 /nfs/dbraw/zinc/20/46/86/573204686.db2.gz LTAZPMWYGJBLEI-ZETCQYMHSA-N 0 0 160.600 1.223 10 30 ADEERN C#CC(=O)NC1(CC2CC2)CC1 1143913266 758091878 /nfs/dbraw/zinc/09/18/78/758091878.db2.gz 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CC(=O)[C@H](C)C[C@@H](C)C=O 115692720 573211531 /nfs/dbraw/zinc/21/15/31/573211531.db2.gz IJSKPBUWIMRMBW-RNFRBKRXSA-N 0 0 142.198 1.437 10 30 ADEERN CC(C)OC(=O)NCS 104709894 573211549 /nfs/dbraw/zinc/21/15/49/573211549.db2.gz SOVMZLZZSKRGQV-UHFFFAOYSA-N 0 0 149.215 1.008 10 30 ADEERN C=C[C@H](C)Sc1nccnc1N 235539064 573211572 /nfs/dbraw/zinc/21/15/72/573211572.db2.gz OHNUSXIKXGWSQW-LURJTMIESA-N 0 0 181.264 1.725 10 30 ADEERN C=CC[C@@H](C)C(=O)NCc1cc[nH]c1 1144028216 758123538 /nfs/dbraw/zinc/12/35/38/758123538.db2.gz VFDNKRWSYSZFLR-SECBINFHSA-N 0 0 192.262 1.843 10 30 ADEERN C[C@@]1(c2cccc(O)c2)C[C@@H]1C=O 257971966 573211586 /nfs/dbraw/zinc/21/15/86/573211586.db2.gz YRQMPHCSMZQEQR-KOLCDFICSA-N 0 0 176.215 1.869 10 30 ADEERN C#CCCCNC(=O)[C@H](C)CC=C 1144022847 758124412 /nfs/dbraw/zinc/12/44/12/758124412.db2.gz ZQMQGLVFPHYTRV-SNVBAGLBSA-N 0 0 179.263 1.728 10 30 ADEERN C=CCC(C)(C)C(=O)N(C)CC(C)=O 1144065554 758124555 /nfs/dbraw/zinc/12/45/55/758124555.db2.gz FBLYDVRWFAXEQE-UHFFFAOYSA-N 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/nfs/dbraw/zinc/21/44/12/573214412.db2.gz WJCYHRXPDFPNSS-VIFPVBQESA-N 0 0 195.266 1.484 10 30 ADEERN C=C[C@@H]1CCCC[C@H]1C(=O)NC 238313686 573214428 /nfs/dbraw/zinc/21/44/28/573214428.db2.gz IVEWCBUPNOVFMQ-RKDXNWHRSA-N 0 0 167.252 1.725 10 30 ADEERN N#CC1([C@H](N)c2ccccc2)CC1 259379957 573214441 /nfs/dbraw/zinc/21/44/41/573214441.db2.gz KYMJKXWXKQMOMW-SNVBAGLBSA-N 0 0 172.231 1.990 10 30 ADEERN C[C@@H]1CCN1Cc1ccc(C#N)cn1 1144153996 758131178 /nfs/dbraw/zinc/13/11/78/758131178.db2.gz UWGFPJCQNUZYOG-SECBINFHSA-N 0 0 187.246 1.547 10 30 ADEERN C[C@H]1CCCN(C(=O)N(C)CC#N)C1 85966184 573214534 /nfs/dbraw/zinc/21/45/34/573214534.db2.gz BJOVCLQHHCWWMP-VIFPVBQESA-N 0 0 195.266 1.294 10 30 ADEERN N#Cc1ccc(CN2CCCO2)nc1 1144153655 758134511 /nfs/dbraw/zinc/13/45/11/758134511.db2.gz JGVRBJSQEJBGSR-UHFFFAOYSA-N 0 0 189.218 1.091 10 30 ADEERN N#CC1([C@@H](N)c2ccccc2)CC1 259379953 573214573 /nfs/dbraw/zinc/21/45/73/573214573.db2.gz KYMJKXWXKQMOMW-JTQLQIEISA-N 0 0 172.231 1.990 10 30 ADEERN CC[C@@H](C)[C@H](C)C(=O)N[C@H](C)C#N 308316750 573214617 /nfs/dbraw/zinc/21/46/17/573214617.db2.gz VYOYQWDHNVTPFQ-HLTSFMKQSA-N 0 0 182.267 1.697 10 30 ADEERN C#C[C@@]1(C)CO[C@@](C)(CC)O1 238307478 573214642 /nfs/dbraw/zinc/21/46/42/573214642.db2.gz RRGKKEPQRQSYEY-DTWKUNHWSA-N 0 0 154.209 1.551 10 30 ADEERN Cc1nc[nH]c1C[C@@H](C)C#N 104727271 573218012 /nfs/dbraw/zinc/21/80/12/573218012.db2.gz MWUYOBAJNWROIK-ZCFIWIBFSA-N 0 0 149.197 1.420 10 30 ADEERN CC[C@H](C)CC#CCO 238308742 573218021 /nfs/dbraw/zinc/21/80/21/573218021.db2.gz XWONDUCEXZEACK-QMMMGPOBSA-N 0 0 126.199 1.418 10 30 ADEERN CC[C@@]1(C=O)CC=C(CO)CC1 238308887 573218034 /nfs/dbraw/zinc/21/80/34/573218034.db2.gz MGFGOJXQPOUZKF-SNVBAGLBSA-N 0 0 168.236 1.684 10 30 ADEERN N#Cc1ccc(CN2CC(F)C2)nc1 1144150148 758138786 /nfs/dbraw/zinc/13/87/86/758138786.db2.gz VZHRKDKGEWZINM-UHFFFAOYSA-N 0 0 191.209 1.107 10 30 ADEERN CN(CCF)Cc1ccc(C#N)cn1 1144169686 758138943 /nfs/dbraw/zinc/13/89/43/758138943.db2.gz RKHBITIWUJBACO-UHFFFAOYSA-N 0 0 193.225 1.355 10 30 ADEERN C[C@H]1CCN1Cc1ccc(C#N)cn1 1144153997 758139082 /nfs/dbraw/zinc/13/90/82/758139082.db2.gz UWGFPJCQNUZYOG-VIFPVBQESA-N 0 0 187.246 1.547 10 30 ADEERN Cc1ncnc2oc(C#N)cc12 259379777 573218054 /nfs/dbraw/zinc/21/80/54/573218054.db2.gz OWJOGEFKFYLCNK-UHFFFAOYSA-N 0 0 159.148 1.403 10 30 ADEERN C#C[C@H](O)[P@](=O)(CC)OCC 238307988 573218072 /nfs/dbraw/zinc/21/80/72/573218072.db2.gz WQMJBHZLODNOMR-HQJQHLMTSA-N 0 0 176.152 1.273 10 30 ADEERN Cc1nc[nH]c1CCC#N 104727261 573218092 /nfs/dbraw/zinc/21/80/92/573218092.db2.gz LKGRKBUSAVDHNV-UHFFFAOYSA-N 0 0 135.170 1.174 10 30 ADEERN Cc1c(O)ccc(C#N)c1O 257974561 573218152 /nfs/dbraw/zinc/21/81/52/573218152.db2.gz IVXFUDNEQLOOKO-UHFFFAOYSA-N 0 0 149.149 1.278 10 30 ADEERN N#Cc1ccc(CN2CC=CC2)nc1 1144154014 758143141 /nfs/dbraw/zinc/14/31/41/758143141.db2.gz VOUGWTFZPQKJJB-UHFFFAOYSA-N 0 0 185.230 1.325 10 30 ADEERN CCc1oc(C#N)c2nc(C)ncc12 259379819 573218180 /nfs/dbraw/zinc/21/81/80/573218180.db2.gz OWXNCTFCMCPZJI-UHFFFAOYSA-N 0 0 187.202 1.965 10 30 ADEERN Cc1nccnc1-c1cc(C#N)on1 259378643 573218187 /nfs/dbraw/zinc/21/81/87/573218187.db2.gz FGZCHOXXQVBZDJ-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN C=CC[C@@H](NN)c1cc(C)nn1CC 129134985 573218231 /nfs/dbraw/zinc/21/82/31/573218231.db2.gz XTANSBPSOUKMJL-SECBINFHSA-N 0 0 194.282 1.292 10 30 ADEERN C=C(CO)C(=O)N1[C@@H](C)CCC[C@@H]1C 1144537068 758144669 /nfs/dbraw/zinc/14/46/69/758144669.db2.gz FSVCJTXBGZPKFO-UWVGGRQHSA-N 0 0 197.278 1.324 10 30 ADEERN C=CCOc1cc(N)c(F)cc1C#N 197209887 573218249 /nfs/dbraw/zinc/21/82/49/573218249.db2.gz XBGJPOACNJKXNI-UHFFFAOYSA-N 0 0 192.193 1.844 10 30 ADEERN C=C(CO)C(=O)N1[C@@H](C)CCC[C@H]1C 1144537066 758145482 /nfs/dbraw/zinc/14/54/82/758145482.db2.gz FSVCJTXBGZPKFO-AOOOYVTPSA-N 0 0 197.278 1.324 10 30 ADEERN CCC(C)(C)C(=O)C(C#N)C#N 85975477 573218307 /nfs/dbraw/zinc/21/83/07/573218307.db2.gz GYYINHYIDSXQDN-UHFFFAOYSA-N 0 0 164.208 1.655 10 30 ADEERN CC(C)[C@H](C)C(=O)C(C#N)C#N 85975124 573218314 /nfs/dbraw/zinc/21/83/14/573218314.db2.gz HMMUTZQRXYCUFC-ZETCQYMHSA-N 0 0 164.208 1.511 10 30 ADEERN CC[C@@H](C)[C@@H](C)C(=O)N[C@H](C)C#N 308316751 573218318 /nfs/dbraw/zinc/21/83/18/573218318.db2.gz VYOYQWDHNVTPFQ-IWSPIJDZSA-N 0 0 182.267 1.697 10 30 ADEERN C=CCN(C(=O)C1CC(=O)C1)C(C)C 1144558113 758146754 /nfs/dbraw/zinc/14/67/54/758146754.db2.gz JCJDXVCAEMSDIS-UHFFFAOYSA-N 0 0 195.262 1.389 10 30 ADEERN N#CCc1cc(-c2ccncn2)on1 259603720 573218323 /nfs/dbraw/zinc/21/83/23/573218323.db2.gz FLAVYWDDADZUDS-UHFFFAOYSA-N 0 0 186.174 1.198 10 30 ADEERN C=C(C)CCC(=O)[C@H](C)O 235541180 573218333 /nfs/dbraw/zinc/21/83/33/573218333.db2.gz IGVVFVYOEINJJV-ZETCQYMHSA-N 0 0 142.198 1.293 10 30 ADEERN C=C(CO)C(=O)N1[C@H](C)CCC[C@H]1C 1144537067 758149035 /nfs/dbraw/zinc/14/90/35/758149035.db2.gz FSVCJTXBGZPKFO-NXEZZACHSA-N 0 0 197.278 1.324 10 30 ADEERN C[C@@H]1CC(/C(N)=N/O)C[C@@H](C)C1 82832698 573218424 /nfs/dbraw/zinc/21/84/24/573218424.db2.gz IOOZIRICGLZFQX-BQBZGAKWSA-N 0 0 170.256 1.805 10 30 ADEERN CN(C)c1cc2ccccn2c1C#N 259377399 573218454 /nfs/dbraw/zinc/21/84/54/573218454.db2.gz ONRVZKFDUCJHFL-UHFFFAOYSA-N 0 0 185.230 1.877 10 30 ADEERN C#Cc1ccc(C(=O)N2CC(=C)C2)nc1 1147024524 758151388 /nfs/dbraw/zinc/15/13/88/758151388.db2.gz KVLWPLOQVZFYQH-UHFFFAOYSA-N 0 0 198.225 1.075 10 30 ADEERN C#Cc1cncc(C(=O)N2CC(=C)C2)c1 1147030387 758153706 /nfs/dbraw/zinc/15/37/06/758153706.db2.gz VOLOSJYBXPFHFT-UHFFFAOYSA-N 0 0 198.225 1.075 10 30 ADEERN N#CC[C@H]1CCSC[C@@H]1O 258588787 573218892 /nfs/dbraw/zinc/21/88/92/573218892.db2.gz TUBDEAVKCKXVCU-BQBZGAKWSA-N 0 0 157.238 1.014 10 30 ADEERN CCSCCN1CCC[C@H]1C#N 129130293 573218915 /nfs/dbraw/zinc/21/89/15/573218915.db2.gz PRIHOSWDDKOLBE-VIFPVBQESA-N 0 0 184.308 1.727 10 30 ADEERN C=C(C)C(=O)C1(OCC)CCOCC1 159412035 573218969 /nfs/dbraw/zinc/21/89/69/573218969.db2.gz AWZFZZVJGIWCRJ-UHFFFAOYSA-N 0 0 198.262 1.717 10 30 ADEERN C=CC[C@@H](NN)c1ccc(CC)o1 129136350 573218993 /nfs/dbraw/zinc/21/89/93/573218993.db2.gz WIXYJJTUDLOMEP-SECBINFHSA-N 0 0 180.251 1.923 10 30 ADEERN C=C1CN(C(=O)c2cccc(F)c2)C1 1147023830 758157544 /nfs/dbraw/zinc/15/75/44/758157544.db2.gz DGEPYCPTUXLCHD-UHFFFAOYSA-N 0 0 191.205 1.838 10 30 ADEERN N#CC[C@@H]1CCSC[C@@H]1O 258588794 573219075 /nfs/dbraw/zinc/21/90/75/573219075.db2.gz TUBDEAVKCKXVCU-RQJHMYQMSA-N 0 0 157.238 1.014 10 30 ADEERN N#Cc1ncc2ccoc2n1 259379994 573219084 /nfs/dbraw/zinc/21/90/84/573219084.db2.gz OYTSLWAWUPBHCF-UHFFFAOYSA-N 0 0 145.121 1.094 10 30 ADEERN C[C@H](O)[C@@H](C)SCCC=O 235541265 573219089 /nfs/dbraw/zinc/21/90/89/573219089.db2.gz PBQNJVQGPQSBDS-NKWVEPMBSA-N 0 0 162.254 1.078 10 30 ADEERN CCN[C@@]1(C#N)CCN2CCCC[C@@H]21 123860701 573219117 /nfs/dbraw/zinc/21/91/17/573219117.db2.gz WHGAVAJWGAPHFI-GHMZBOCLSA-N 0 0 193.294 1.116 10 30 ADEERN COc1cc(C)cc(C)c1[C@H](N)C=O 259377229 573219127 /nfs/dbraw/zinc/21/91/27/573219127.db2.gz NANWVJMOCZHVFU-SECBINFHSA-N 0 0 193.246 1.511 10 30 ADEERN N#CC1([C@H](N)c2ccccn2)CC1 259377782 573219197 /nfs/dbraw/zinc/21/91/97/573219197.db2.gz KVYGOHJEOPQWKL-SECBINFHSA-N 0 0 173.219 1.385 10 30 ADEERN CC1(C)Nc2c(coc2C#N)NC1=O 259379964 573219209 /nfs/dbraw/zinc/21/92/09/573219209.db2.gz OYKQVJZYEAAWTE-UHFFFAOYSA-N 0 0 191.190 1.294 10 30 ADEERN N#Cc1cnn([C@@H]2CC[C@H](F)C2)c1 221278976 573219216 /nfs/dbraw/zinc/21/92/16/573219216.db2.gz CPUJGHLSJSDGLM-DTWKUNHWSA-N 0 0 179.198 1.818 10 30 ADEERN C=CC[C@H]1CC[C@H](O)CN1C(=O)OC 238411694 573219221 /nfs/dbraw/zinc/21/92/21/573219221.db2.gz XOAPZRAAXCJVAN-IUCAKERBSA-N 0 0 199.250 1.154 10 30 ADEERN C[C@H]1Cc2c(CC=O)cccc2N1 258239115 573219244 /nfs/dbraw/zinc/21/92/44/573219244.db2.gz WXEJSWIYXIRZDL-QMMMGPOBSA-N 0 0 175.231 1.785 10 30 ADEERN C=C(CC(C)C)C(=O)Nn1cccn1 1147302809 758165065 /nfs/dbraw/zinc/16/50/65/758165065.db2.gz PBPQDUMJBWYBQO-UHFFFAOYSA-N 0 0 193.250 1.556 10 30 ADEERN C#C[P@](=O)(CC(C)=O)OCC 238307712 573219295 /nfs/dbraw/zinc/21/92/95/573219295.db2.gz STJNQZVQJIKAHK-LLVKDONJSA-N 0 0 174.136 1.481 10 30 ADEERN CCc1ccccc1C#CC=O 238308826 573219305 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192.184 1.960 10 30 ADEERN C=CCC[C@](C)(O)c1nccn1C 132209448 573243784 /nfs/dbraw/zinc/24/37/84/573243784.db2.gz KNGULIKYSUPYBN-JTQLQIEISA-N 0 0 180.251 1.594 10 30 ADEERN CC#CCCOC(=O)/C=C\C1CC1 308321258 573243797 /nfs/dbraw/zinc/24/37/97/573243797.db2.gz BGKANYGZRNFZJU-FPLPWBNLSA-N 0 0 178.231 1.909 10 30 ADEERN C=CC[C@@H](C[C@@H](C)COC)NN 129154700 573246051 /nfs/dbraw/zinc/24/60/51/573246051.db2.gz OACZGODDHLAVLA-BDAKNGLRSA-N 0 0 172.272 1.067 10 30 ADEERN CC[C@@](O)(CC=O)c1ccc(F)cn1 159428416 573245464 /nfs/dbraw/zinc/24/54/64/573245464.db2.gz QUBWVCNYTFVSEA-SNVBAGLBSA-N 0 0 197.209 1.407 10 30 ADEERN CCCc1ccnc(CCC#N)n1 259046432 573245485 /nfs/dbraw/zinc/24/54/85/573245485.db2.gz IRZJLPPVXDIOSN-UHFFFAOYSA-N 0 0 175.235 1.885 10 30 ADEERN CCOC1=C(OC)CCCC1=O 238317148 573246055 /nfs/dbraw/zinc/24/60/55/573246055.db2.gz GZRTWOYFGHGHTK-UHFFFAOYSA-N 0 0 170.208 1.634 10 30 ADEERN CC[C@H](C#N)N(C)C[C@H]1CCOC1 308320125 573245496 /nfs/dbraw/zinc/24/54/96/573245496.db2.gz 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/nfs/dbraw/zinc/24/56/64/573245664.db2.gz YACIKXDGUQYUDO-UHFFFAOYSA-N 0 0 196.225 1.850 10 30 ADEERN C=C(C)C[C@H](O)COCCC 86059900 573245725 /nfs/dbraw/zinc/24/57/25/573245725.db2.gz JVTYYTQGDXBWCG-VIFPVBQESA-N 0 0 158.241 1.740 10 30 ADEERN CC(=O)[C@H](C)N(CCC#N)C(C)C 50153496 573245799 /nfs/dbraw/zinc/24/57/99/573245799.db2.gz LFKOAVMSVRXDOI-VIFPVBQESA-N 0 0 182.267 1.588 10 30 ADEERN Cc1cc(-c2n[nH]cc2C)c(C#N)[nH]1 259390386 573245836 /nfs/dbraw/zinc/24/58/36/573245836.db2.gz AIRKLFNZPBDHLP-UHFFFAOYSA-N 0 0 186.218 1.893 10 30 ADEERN C=CC[C@@H](NN)c1cc(C)nnc1C 129150283 573245845 /nfs/dbraw/zinc/24/58/45/573245845.db2.gz JWXMLCJCZMKSLN-SNVBAGLBSA-N 0 0 192.266 1.174 10 30 ADEERN C#CCN[C@H](C)c1ncc(CC)s1 125973586 573245848 /nfs/dbraw/zinc/24/58/48/573245848.db2.gz XUWJJZVCEQTEOY-MRVPVSSYSA-N 0 0 194.303 1.989 10 30 ADEERN CC(=O)[C@@H](C)N(CCC#N)C(C)C 50153498 573245932 /nfs/dbraw/zinc/24/59/32/573245932.db2.gz LFKOAVMSVRXDOI-SECBINFHSA-N 0 0 182.267 1.588 10 30 ADEERN C#CC[C@H](C)NC(=O)N[C@H](C)CC 308320083 573245937 /nfs/dbraw/zinc/24/59/37/573245937.db2.gz XYSPVZQKZRVMIP-BDAKNGLRSA-N 0 0 182.267 1.496 10 30 ADEERN C=C[C@H](NN)C1(OC)CCCCCC1 125969940 573246009 /nfs/dbraw/zinc/24/60/09/573246009.db2.gz LZVHDEJEMCXZPE-JTQLQIEISA-N 0 0 198.310 1.744 10 30 ADEERN SCCc1nc(-c2cc[nH]c2)c[nH]1 259046368 573246010 /nfs/dbraw/zinc/24/60/10/573246010.db2.gz IDFGMBBJRCHNCJ-UHFFFAOYSA-N 0 0 193.275 1.877 10 30 ADEERN C=CC[C@H](C[C@@H](C)COC)NN 129154289 573246017 /nfs/dbraw/zinc/24/60/17/573246017.db2.gz OACZGODDHLAVLA-RKDXNWHRSA-N 0 0 172.272 1.067 10 30 ADEERN C=CC[C@@H](CCc1ccncc1)NN 129148460 573246029 /nfs/dbraw/zinc/24/60/29/573246029.db2.gz UCAZSKGRTSIESZ-NSHDSACASA-N 0 0 191.278 1.422 10 30 ADEERN C=C1CC(C)(C)NC(=S)N1C 238316398 573246030 /nfs/dbraw/zinc/24/60/30/573246030.db2.gz OHCWASRQOKWNGP-UHFFFAOYSA-N 0 0 170.281 1.489 10 30 ADEERN CN(C)c1ccccc1NC(=O)C#N 238316991 573246489 /nfs/dbraw/zinc/24/64/89/573246489.db2.gz VUCOTYNLGJPFIJ-UHFFFAOYSA-N 0 0 189.218 1.215 10 30 ADEERN CCN(CCC#N)CCCCC(C)=O 50148628 573246530 /nfs/dbraw/zinc/24/65/30/573246530.db2.gz GNSRRFVGGPNZRB-UHFFFAOYSA-N 0 0 196.294 1.981 10 30 ADEERN CN1CCc2scnc2[C@H]1C#N 259390312 573246552 /nfs/dbraw/zinc/24/65/52/573246552.db2.gz AIHSKJXSRMVCCJ-ZCFIWIBFSA-N 0 0 179.248 1.196 10 30 ADEERN CCOC1=C(CC)C(=O)C1 238316823 573246558 /nfs/dbraw/zinc/24/65/58/573246558.db2.gz NXLRNDJUFROOPA-UHFFFAOYSA-N 0 0 140.182 1.660 10 30 ADEERN CC[C@H](C)C[C@@H](CO)CS 238316838 573246591 /nfs/dbraw/zinc/24/65/91/573246591.db2.gz SDMNUCUCZHKZNN-YUMQZZPRSA-N 0 0 162.298 1.961 10 30 ADEERN N#CCCCNc1ccncn1 259391066 573246611 /nfs/dbraw/zinc/24/66/11/573246611.db2.gz KSFQQHNWAQTEDQ-UHFFFAOYSA-N 0 0 162.196 1.192 10 30 ADEERN O=CCN(Cc1ccco1)C1CC1 50155005 573246624 /nfs/dbraw/zinc/24/66/24/573246624.db2.gz PMGFPSIAFGEXJR-UHFFFAOYSA-N 0 0 179.219 1.443 10 30 ADEERN C=CCN(C)C(=O)NCC/C=C\C 308322660 573246653 /nfs/dbraw/zinc/24/66/53/573246653.db2.gz ZQHLTXZDLJAJEX-XQRVVYSFSA-N 0 0 182.267 1.780 10 30 ADEERN Cc1ccsc1C[C@H](N)C#N 259053118 573246675 /nfs/dbraw/zinc/24/66/75/573246675.db2.gz LWGMYUSLOZGLBW-ZETCQYMHSA-N 0 0 166.249 1.450 10 30 ADEERN C=C[C@@H](NN)C1(OC)CCCCCC1 125969723 573246755 /nfs/dbraw/zinc/24/67/55/573246755.db2.gz LZVHDEJEMCXZPE-SNVBAGLBSA-N 0 0 198.310 1.744 10 30 ADEERN C=C[C@H](C)Nc1ccc(N)c(C#N)n1 235551812 573246788 /nfs/dbraw/zinc/24/67/88/573246788.db2.gz VVWVTYMPZRRCHN-ZETCQYMHSA-N 0 0 188.234 1.522 10 30 ADEERN N#CC1(c2ccc(F)cc2F)COC1 259049936 573246795 /nfs/dbraw/zinc/24/67/95/573246795.db2.gz AMXVNAMBRUGONZ-UHFFFAOYSA-N 0 0 195.168 1.756 10 30 ADEERN C[C@@H]1CCC[C@@](C#N)(NCCO)[C@@H]1C 82860430 573246797 /nfs/dbraw/zinc/24/67/97/573246797.db2.gz DZKTYMQUXLZEQX-MXWKQRLJSA-N 0 0 196.294 1.287 10 30 ADEERN C#CCCCC(=O)NCC=C(C)C 308322753 573246798 /nfs/dbraw/zinc/24/67/98/573246798.db2.gz CMLVCSPKRFKKFR-UHFFFAOYSA-N 0 0 179.263 1.872 10 30 ADEERN O=C([O-])CNC=[NH+]C1CCCCC1 116130630 573246827 /nfs/dbraw/zinc/24/68/27/573246827.db2.gz YEKPXEFKQHBXOR-UHFFFAOYSA-N 0 0 184.239 1.022 10 30 ADEERN C=C(C)C[N@@H+]1CCC[C@H]1CCC(=O)[O-] 308522604 573246861 /nfs/dbraw/zinc/24/68/61/573246861.db2.gz PKDDGYWLCBMURI-JTQLQIEISA-N 0 0 197.278 1.892 10 30 ADEERN CCN(C[C@@H](C)C#N)[C@@H]1CCCC1=O 50153191 573246872 /nfs/dbraw/zinc/24/68/72/573246872.db2.gz NFNWVVGGTNPJKZ-VHSXEESVSA-N 0 0 194.278 1.590 10 30 ADEERN CCOC1C[C@H](C)C(=O)C1=O 238317056 573246887 /nfs/dbraw/zinc/24/68/87/573246887.db2.gz CFPNBFDHLMSBDC-YFKPBYRVSA-N 0 0 156.181 1.401 10 30 ADEERN CCCc1cc2cnc(C#N)nc2[nH]1 259388922 573246897 /nfs/dbraw/zinc/24/68/97/573246897.db2.gz GFDGOXMLXIWDPB-UHFFFAOYSA-N 0 0 186.218 1.782 10 30 ADEERN C/C(=N/N(C)C)c1ccccc1O 105261715 573246957 /nfs/dbraw/zinc/24/69/57/573246957.db2.gz KALUQYQAFFEUHX-FLIBITNWSA-N 0 0 178.235 1.678 10 30 ADEERN Cn1c(C#N)cnc1-c1cncs1 259390558 573246962 /nfs/dbraw/zinc/24/69/62/573246962.db2.gz PSHRHVJDBLTXNA-UHFFFAOYSA-N 0 0 190.231 1.415 10 30 ADEERN C=CCOCCNc1ccc(N)cn1 308522565 573246970 /nfs/dbraw/zinc/24/69/70/573246970.db2.gz IGYKSLLELUIFPI-UHFFFAOYSA-N 0 0 193.250 1.278 10 30 ADEERN C=C1CNC(=O)c2ccccc2N1C 238316416 573246974 /nfs/dbraw/zinc/24/69/74/573246974.db2.gz LIBBQKAVCGLNAL-UHFFFAOYSA-N 0 0 188.230 1.380 10 30 ADEERN C#CCC(=O)[C@H](OC)C(C)(C)C 132234866 573246976 /nfs/dbraw/zinc/24/69/76/573246976.db2.gz XHUAQVYUEKRVDF-VIFPVBQESA-N 0 0 168.236 1.640 10 30 ADEERN C#CC(=O)[C@@H](CC)C(C)C 238317328 573246979 /nfs/dbraw/zinc/24/69/79/573246979.db2.gz HCABBCPZGYKISG-QMMMGPOBSA-N 0 0 138.210 1.871 10 30 ADEERN N#Cc1c(O)ccc2c1OCCCO2 257977203 573247008 /nfs/dbraw/zinc/24/70/08/573247008.db2.gz DLSWQZGOWXGZGE-UHFFFAOYSA-N 0 0 191.186 1.425 10 30 ADEERN CC(C)[C@H](C)CNC(=O)CCC=O 308321898 573247016 /nfs/dbraw/zinc/24/70/16/573247016.db2.gz BTDCZWLHMGTRRS-SECBINFHSA-N 0 0 185.267 1.374 10 30 ADEERN CC1(C)CC[C@@H]1C=O 116142072 573249237 /nfs/dbraw/zinc/24/92/37/573249237.db2.gz CZVFDHQYEFYJRH-ZCFIWIBFSA-N 0 0 112.172 1.622 10 30 ADEERN CN=C=CC(=O)c1ccccc1 238316834 573249257 /nfs/dbraw/zinc/24/92/57/573249257.db2.gz PYGZGCHDDSNGNW-UHFFFAOYSA-N 0 0 159.188 1.725 10 30 ADEERN CCc1c(C#N)n[nH]c1C(F)(F)F 259391544 573249297 /nfs/dbraw/zinc/24/92/97/573249297.db2.gz IYTMKZWQPBZWLQ-UHFFFAOYSA-N 0 0 189.140 1.863 10 30 ADEERN CC[C@@H](C#N)N1CCN(CC)C1=O 259392037 573249315 /nfs/dbraw/zinc/24/93/15/573249315.db2.gz AOZMWZOVMHTNEC-QMMMGPOBSA-N 0 0 181.239 1.046 10 30 ADEERN COC(=O)/C=C(/C)CCCCC=O 215503781 573249403 /nfs/dbraw/zinc/24/94/03/573249403.db2.gz JGHYNJRLAJZKAY-HJWRWDBZSA-N 0 0 184.235 1.865 10 30 ADEERN O=CC(F)(F)C1CSC1 258609536 573249413 /nfs/dbraw/zinc/24/94/13/573249413.db2.gz VRQDMMSQVUKLGP-UHFFFAOYSA-N 0 0 152.165 1.184 10 30 ADEERN C#CCN(CC#N)CCCC(C)C 308322169 573249431 /nfs/dbraw/zinc/24/94/31/573249431.db2.gz CCCLHVZESCBUPY-UHFFFAOYSA-N 0 0 178.279 1.881 10 30 ADEERN N#CC(=O)NCCc1ccccc1F 258609991 573249456 /nfs/dbraw/zinc/24/94/56/573249456.db2.gz ARKZXBFGTMZJRM-UHFFFAOYSA-N 0 0 192.193 1.008 10 30 ADEERN CC(C)(C)CCCOC[C@H](N)C#N 308322236 573249652 /nfs/dbraw/zinc/24/96/52/573249652.db2.gz CDWLDLREVOXAJZ-SECBINFHSA-N 0 0 184.283 1.680 10 30 ADEERN C=CC[C@H](C)[C@@H]1CCC(=O)NC1=O 715732552 573249657 /nfs/dbraw/zinc/24/96/57/573249657.db2.gz KIPGMQVQTATCKL-YUMQZZPRSA-N 0 0 181.235 1.251 10 30 ADEERN C=C(C)[C@@H](O)C1(OCC)CC1 238316378 573249758 /nfs/dbraw/zinc/24/97/58/573249758.db2.gz BQWFEWLYLWAPCR-MRVPVSSYSA-N 0 0 156.225 1.493 10 30 ADEERN Cc1ccc2c(c1)C[C@@H](C=O)N2 258246860 573250827 /nfs/dbraw/zinc/25/08/27/573250827.db2.gz XNGFUOBMWLOQAY-VIFPVBQESA-N 0 0 161.204 1.531 10 30 ADEERN C#C[C@H](C)N(C)C(=O)N[C@@H](C)CC 308322033 573250837 /nfs/dbraw/zinc/25/08/37/573250837.db2.gz ZICREKYUGRWVGS-IUCAKERBSA-N 0 0 182.267 1.448 10 30 ADEERN C#CCCCNC(=O)CSCC=C 308321885 573250843 /nfs/dbraw/zinc/25/08/43/573250843.db2.gz BSSQGYZICYWTAC-UHFFFAOYSA-N 0 0 197.303 1.435 10 30 ADEERN C[C@@]12C=CC(=O)C[C@@H]1CCO2 197259310 573250866 /nfs/dbraw/zinc/25/08/66/573250866.db2.gz NQCGYFHAUGXFBI-IONNQARKSA-N 0 0 152.193 1.311 10 30 ADEERN CC[C@H](C)n1ccc(CC#N)n1 82867473 573250916 /nfs/dbraw/zinc/25/09/16/573250916.db2.gz TWVABNQWDILPNB-QMMMGPOBSA-N 0 0 163.224 1.920 10 30 ADEERN CC#CCOC(=O)C[C@@H]1CCCO1 308321902 573250997 /nfs/dbraw/zinc/25/09/97/573250997.db2.gz BTPDANSIINGHGE-VIFPVBQESA-N 0 0 182.219 1.122 10 30 ADEERN N#C[C@H]1CCC12CCOCC2 258609386 573251008 /nfs/dbraw/zinc/25/10/08/573251008.db2.gz VOZPLLXZPCSWGY-MRVPVSSYSA-N 0 0 151.209 1.717 10 30 ADEERN N#C[C@H](CN)c1ccc2ncoc2c1 259391785 573251021 /nfs/dbraw/zinc/25/10/21/573251021.db2.gz AMCBGTCUAFJGAV-QMMMGPOBSA-N 0 0 187.202 1.394 10 30 ADEERN C[C@H](O)Cc1cc(F)ccc1C#N 306600336 573251530 /nfs/dbraw/zinc/25/15/30/573251530.db2.gz SRJYUMHVQQCBHV-ZETCQYMHSA-N 0 0 179.194 1.621 10 30 ADEERN CCC[C@H]1C[C@H]1C=O 116143574 573251532 /nfs/dbraw/zinc/25/15/32/573251532.db2.gz SZZUYHFHJSPLMT-BQBZGAKWSA-N 0 0 112.172 1.622 10 30 ADEERN CN(C)c1cc[nH+]c([C@@H](N)CC#N)c1 238318050 573253723 /nfs/dbraw/zinc/25/37/23/573253723.db2.gz UEHIEGKZVLIVQF-VIFPVBQESA-N 0 0 190.250 1.061 10 30 ADEERN CC(F)(F)[C@H](C=O)C1CC1 258488261 573253728 /nfs/dbraw/zinc/25/37/28/573253728.db2.gz JSLSAIFPYAWSQM-ZCFIWIBFSA-N 0 0 148.152 1.867 10 30 ADEERN CO[C@H](C=O)CC(F)(F)F 258611211 573253745 /nfs/dbraw/zinc/25/37/45/573253745.db2.gz VVLAIMNXFOLUJN-BYPYZUCNSA-N 0 0 156.103 1.153 10 30 ADEERN Cc1cc(NN(C)C)c(C#N)cn1 306879008 573253758 /nfs/dbraw/zinc/25/37/58/573253758.db2.gz DPEFVYZKUUHYTK-UHFFFAOYSA-N 0 0 176.223 1.150 10 30 ADEERN CCC[C@@H]1C[C@H]1C=O 116143572 573253762 /nfs/dbraw/zinc/25/37/62/573253762.db2.gz SZZUYHFHJSPLMT-RQJHMYQMSA-N 0 0 112.172 1.622 10 30 ADEERN CC(C)CCN(C)C(=O)CCS 258611534 573253782 /nfs/dbraw/zinc/25/37/82/573253782.db2.gz AXKAPTBJQNQHPX-UHFFFAOYSA-N 0 0 189.324 1.811 10 30 ADEERN Cc1cc([C@@H](CC#N)N(C)C)[nH]n1 259391791 573253859 /nfs/dbraw/zinc/25/38/59/573253859.db2.gz AMDVHSVSPSOCNU-SECBINFHSA-N 0 0 178.239 1.235 10 30 ADEERN C=CC[C@H](C)[C@H](COCC1CC1)NN 715742270 573253925 /nfs/dbraw/zinc/25/39/25/573253925.db2.gz YGMUYRVAEJRGBO-ONGXEEELSA-N 0 0 198.310 1.457 10 30 ADEERN Cc1ncsc1CCOCC=O 50159502 573253927 /nfs/dbraw/zinc/25/39/27/573253927.db2.gz CACKYVCQNLQJCN-UHFFFAOYSA-N 0 0 185.248 1.210 10 30 ADEERN C=C[C@H](O)c1cc(N(C)C)cc[nH+]1 238318074 573253975 /nfs/dbraw/zinc/25/39/75/573253975.db2.gz FLIPERROSLQYGU-JTQLQIEISA-N 0 0 178.235 1.367 10 30 ADEERN C=CCNN=C(C)c1cnoc1C 308327615 573253992 /nfs/dbraw/zinc/25/39/92/573253992.db2.gz HVWWXXDPEOCABB-UHFFFAOYSA-N 0 0 179.223 1.483 10 30 ADEERN Cc1nc[nH]c1CNCC(C)(C)C#N 129195048 573255379 /nfs/dbraw/zinc/25/53/79/573255379.db2.gz DYVKSFSIUPGVPO-UHFFFAOYSA-N 0 0 192.266 1.358 10 30 ADEERN C[C@H]1CC=CC[C@@H]1COCC=O 50160322 573255385 /nfs/dbraw/zinc/25/53/85/573255385.db2.gz JRVNAHJIWRWSKE-VHSXEESVSA-N 0 0 168.236 1.804 10 30 ADEERN CC(C)(C)CNC(=O)CCC#N 258611541 573255392 /nfs/dbraw/zinc/25/53/92/573255392.db2.gz AXOSYECGJHIACR-UHFFFAOYSA-N 0 0 168.240 1.452 10 30 ADEERN C#C[C@@H](CC)OC(=O)CCCOC 308327964 573255416 /nfs/dbraw/zinc/25/54/16/573255416.db2.gz GTDLRVQIIBPVPO-VIFPVBQESA-N 0 0 184.235 1.368 10 30 ADEERN CO[C@@H](C)Cc1nc(CC#N)cs1 129201621 573255538 /nfs/dbraw/zinc/25/55/38/573255538.db2.gz LQCOPHWAJICRIS-ZETCQYMHSA-N 0 0 196.275 1.787 10 30 ADEERN CCC(C=NNC[C@H](C)CO)CC 308328622 573255539 /nfs/dbraw/zinc/25/55/39/573255539.db2.gz HIEPNFIDMUXSFW-VIFPVBQESA-N 0 0 186.299 1.626 10 30 ADEERN N#Cc1cccc(NCCCF)n1 306599706 573255576 /nfs/dbraw/zinc/25/55/76/573255576.db2.gz HVFIBXYHABGMTG-UHFFFAOYSA-N 0 0 179.198 1.725 10 30 ADEERN N#Cc1ncc(NCC2CCC2)cn1 306595196 573255583 /nfs/dbraw/zinc/25/55/83/573255583.db2.gz TZOSJXLQYLVHLK-UHFFFAOYSA-N 0 0 188.234 1.560 10 30 ADEERN CC1(C)CCC(=O)[C@@](Cl)(C=O)C1 223630904 573255595 /nfs/dbraw/zinc/25/55/95/573255595.db2.gz KLKAGNDMHGOWTC-VIFPVBQESA-N 0 0 188.654 1.942 10 30 ADEERN C=CC[N@H+](CC(=O)[O-])[C@@H]1CCC1(C)C 308530155 573255608 /nfs/dbraw/zinc/25/56/08/573255608.db2.gz KLBMSBITTWUPKW-SECBINFHSA-N 0 0 197.278 1.748 10 30 ADEERN CC(C)N(C[C@@H]1CO1)CC(F)(F)F 42763640 573255613 /nfs/dbraw/zinc/25/56/13/573255613.db2.gz DVGHBYBHIZAJHX-SSDOTTSWSA-N 0 0 197.200 1.658 10 30 ADEERN N#C[C@H](N)c1ccc2[nH]cnc2c1 259055116 573255640 /nfs/dbraw/zinc/25/56/40/573255640.db2.gz MBRRZYWAYBAGMH-ZETCQYMHSA-N 0 0 172.191 1.086 10 30 ADEERN CCN(CCC#N)C(=O)/C=C\SC 308328013 573255643 /nfs/dbraw/zinc/25/56/43/573255643.db2.gz GVKQZALGRYFLSK-YVMONPNESA-N 0 0 198.291 1.625 10 30 ADEERN N#CCCN1CCC[C@H]1CF 306873420 573255653 /nfs/dbraw/zinc/25/56/53/573255653.db2.gz XMGDGLMOBVOYRI-QMMMGPOBSA-N 0 0 156.204 1.334 10 30 ADEERN N#Cc1nc(-c2ccccc2O)c[nH]1 259391807 573255668 /nfs/dbraw/zinc/25/56/68/573255668.db2.gz AMHSYWYZPPEWOV-UHFFFAOYSA-N 0 0 185.186 1.654 10 30 ADEERN C#CC(=O)Nc1ccc(Cl)c(O)c1 82879558 573255669 /nfs/dbraw/zinc/25/56/69/573255669.db2.gz RNWXPDWNNVKBQU-UHFFFAOYSA-N 0 0 195.605 1.617 10 30 ADEERN CC[C@H](C#N)OC(=O)COC(F)F 308329005 573255676 /nfs/dbraw/zinc/25/56/76/573255676.db2.gz HQABRWBQKHFGPG-RXMQYKEDSA-N 0 0 193.149 1.071 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)c1ccc[nH]1 259056414 573255683 /nfs/dbraw/zinc/25/56/83/573255683.db2.gz FOCYTULDQWAIEP-MRVPVSSYSA-N 0 0 176.219 1.993 10 30 ADEERN O=C(c1ccc2c(c1)CCO2)[C@@H]1CO1 259395197 573255690 /nfs/dbraw/zinc/25/56/90/573255690.db2.gz YJSZHXHAPLFIFO-JTQLQIEISA-N 0 0 190.198 1.203 10 30 ADEERN C[C@]1(C#N)CCC2(CCOCC2)N1 259397092 573255703 /nfs/dbraw/zinc/25/57/03/573255703.db2.gz AZNLFCJLYXPLHD-SECBINFHSA-N 0 0 180.251 1.201 10 30 ADEERN C[C@@H]1CC=CC[C@@H]1COCC=O 50160321 573255731 /nfs/dbraw/zinc/25/57/31/573255731.db2.gz JRVNAHJIWRWSKE-NXEZZACHSA-N 0 0 168.236 1.804 10 30 ADEERN N#C[C@@H](N)c1ccc2[nH]cnc2c1 259055112 573255767 /nfs/dbraw/zinc/25/57/67/573255767.db2.gz MBRRZYWAYBAGMH-SSDOTTSWSA-N 0 0 172.191 1.086 10 30 ADEERN Nc1cnccc1CS 257980625 573256261 /nfs/dbraw/zinc/25/62/61/573256261.db2.gz WSFLRXGPNRJIFR-UHFFFAOYSA-N 0 0 140.211 1.094 10 30 ADEERN CCN(CCC#N)C(=O)/C=C/SC 308328012 573256279 /nfs/dbraw/zinc/25/62/79/573256279.db2.gz GVKQZALGRYFLSK-VMPITWQZSA-N 0 0 198.291 1.625 10 30 ADEERN CNC(=O)/N=C/c1ccc(OC)cc1 238319619 573256296 /nfs/dbraw/zinc/25/62/96/573256296.db2.gz FKOVQTFOWOBUFN-KPKJPENVSA-N 0 0 192.218 1.454 10 30 ADEERN C=CCOC(=O)[C@@H](C)OCC1CC1 308327858 573256791 /nfs/dbraw/zinc/25/67/91/573256791.db2.gz HYVLGSBFKVTDKT-MRVPVSSYSA-N 0 0 184.235 1.531 10 30 ADEERN CN(c1ccncc1C#N)C1CC1 306591356 573256820 /nfs/dbraw/zinc/25/68/20/573256820.db2.gz VMOAZQCCDANEJD-UHFFFAOYSA-N 0 0 173.219 1.552 10 30 ADEERN CC[C@@H](C)C(C#N)=C1NCCN1C 259398900 573256878 /nfs/dbraw/zinc/25/68/78/573256878.db2.gz BIGPFVLBVRCHRY-RKDXNWHRSA-N 0 0 179.267 1.516 10 30 ADEERN C=CC[C@@H](C)[C@@H](COC1CCC1)NN 715741961 573256925 /nfs/dbraw/zinc/25/69/25/573256925.db2.gz WYAHCLPOROLGHL-MWLCHTKSSA-N 0 0 198.310 1.600 10 30 ADEERN Cc1ccccc1N(C)C(=O)C#N 258611607 573256947 /nfs/dbraw/zinc/25/69/47/573256947.db2.gz AZNRLYZGZCVFNO-UHFFFAOYSA-N 0 0 174.203 1.481 10 30 ADEERN CNC(=O)[C@@]1(C)O[C@H]1c1ccccc1 238318987 573256952 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188.234 1.058 10 30 ADEERN CC(C)n1nc(CS)cc1N 257982534 573260996 /nfs/dbraw/zinc/26/09/96/573260996.db2.gz XAKSFVNOUFRQPA-UHFFFAOYSA-N 0 0 171.269 1.476 10 30 ADEERN Cc1cc([C@@H](C)O)cc(C#N)c1O 257982834 573261002 /nfs/dbraw/zinc/26/10/02/573261002.db2.gz JXHKCDDMTKXZCP-SSDOTTSWSA-N 0 0 177.203 1.626 10 30 ADEERN C#Cc1ccc(OC)c(C#C)c1 238339271 573261055 /nfs/dbraw/zinc/26/10/55/573261055.db2.gz CYTRCSMJVVIWCN-UHFFFAOYSA-N 0 0 156.184 1.658 10 30 ADEERN CCCOc1ccccc1[C@H](O)C=O 132244891 573261093 /nfs/dbraw/zinc/26/10/93/573261093.db2.gz MTGSDUSOPMSDMG-SNVBAGLBSA-N 0 0 194.230 1.708 10 30 ADEERN C=CCCC(=O)O[C@H](C#N)C1CC1 308332236 573261127 /nfs/dbraw/zinc/26/11/27/573261127.db2.gz LMMWMXJPGBITTD-SECBINFHSA-N 0 0 179.219 1.798 10 30 ADEERN CC(C)[N@@H+]1CCC[C@@H]1CC#CC(=O)[O-] 258262404 573261164 /nfs/dbraw/zinc/26/11/64/573261164.db2.gz RJPCQOVDIWJJMM-JTQLQIEISA-N 0 0 195.262 1.337 10 30 ADEERN Cc1ccsc1C[C@@H](N)C#N 259053114 573261170 /nfs/dbraw/zinc/26/11/70/573261170.db2.gz 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C=CCNC(=O)/C=C/c1cc[nH]c1 308337793 573270307 /nfs/dbraw/zinc/27/03/07/573270307.db2.gz OXXHXDUHFWGGLU-ONEGZZNKSA-N 0 0 176.219 1.330 10 30 ADEERN C=C1[C@H](OC)CC[C@]1(C)CO 238329447 573270308 /nfs/dbraw/zinc/27/03/08/573270308.db2.gz XYHAXMMGHNRBCH-RKDXNWHRSA-N 0 0 156.225 1.350 10 30 ADEERN COC(=O)/C=C/c1ccc(CC=O)o1 308339111 573270674 /nfs/dbraw/zinc/27/06/74/573270674.db2.gz WOXIBGIXIAKTKA-SNAWJCMRSA-N 0 0 194.186 1.207 10 30 ADEERN C=C(C)c1ncnn1CC 259064046 573270741 /nfs/dbraw/zinc/27/07/41/573270741.db2.gz BSHYKWBXCOWCPK-UHFFFAOYSA-N 0 0 137.186 1.331 10 30 ADEERN CC#CCCOC(=O)C1(F)CCC1 308338146 573270798 /nfs/dbraw/zinc/27/07/98/573270798.db2.gz PFFMTLASGLUFLI-UHFFFAOYSA-N 0 0 184.210 1.835 10 30 ADEERN C=C[C@@H]1CCCC[C@@H]1C(=O)NC 238328619 573270876 /nfs/dbraw/zinc/27/08/76/573270876.db2.gz IVEWCBUPNOVFMQ-BDAKNGLRSA-N 0 0 167.252 1.725 10 30 ADEERN CCC[C@H](O)/N=C/c1ccccc1O 308338496 573270878 /nfs/dbraw/zinc/27/08/78/573270878.db2.gz UOMAFGHKUGGOAE-SERMCNLOSA-N 0 0 193.246 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/nfs/dbraw/zinc/28/52/94/573285294.db2.gz NEBAMULDNWWDRD-NSHDSACASA-N 0 0 196.294 1.839 10 30 ADEERN CNN=Cc1ccccc1OC 388463050 573285322 /nfs/dbraw/zinc/28/53/22/573285322.db2.gz HNGMGYLLQMEKGF-UHFFFAOYSA-N 0 0 164.208 1.249 10 30 ADEERN CC1(C)[C@H](C#N)CC(=O)N1C1CC1 259403222 573285391 /nfs/dbraw/zinc/28/53/91/573285391.db2.gz XWPHMMOUANZDQJ-ZETCQYMHSA-N 0 0 178.235 1.299 10 30 ADEERN Cc1ccc([C@@H](F)C=O)o1 258490401 573285432 /nfs/dbraw/zinc/28/54/32/573285432.db2.gz KCLOZIWAJHKABQ-LURJTMIESA-N 0 0 142.129 1.798 10 30 ADEERN C=C(C)[C@@H](N[C@H](C)CC)C(=O)OC 158915033 573285501 /nfs/dbraw/zinc/28/55/01/573285501.db2.gz YGEVGONBKSSFCJ-RKDXNWHRSA-N 0 0 185.267 1.492 10 30 ADEERN CC#CC[C@H](COC(C)(C)C)NN 129445504 573285512 /nfs/dbraw/zinc/28/55/12/573285512.db2.gz FIFMYMCEMXUSLA-SECBINFHSA-N 0 0 184.283 1.047 10 30 ADEERN CCc1c[nH]cc(C#N)c1=O 238324540 573285533 /nfs/dbraw/zinc/28/55/33/573285533.db2.gz RJPJPXIKFSWDOG-UHFFFAOYSA-N 0 0 148.165 1.221 10 30 ADEERN CN([C@@H]1CCCOC1)C(C)(C)C#N 260201933 573286066 /nfs/dbraw/zinc/28/60/66/573286066.db2.gz VJYGFMNFNJJCMQ-SECBINFHSA-N 0 0 182.267 1.399 10 30 ADEERN C=C(CC(=O)[O-])C[C@@H]1CCC[N@H+]1CC 258278008 573286105 /nfs/dbraw/zinc/28/61/05/573286105.db2.gz SJFMCYZTNUDFGZ-JTQLQIEISA-N 0 0 197.278 1.892 10 30 ADEERN COc1ccccc1[C@@H](N)S 259403047 573286150 /nfs/dbraw/zinc/28/61/50/573286150.db2.gz LWRGLZKNYWKBEO-QMMMGPOBSA-N 0 0 169.249 1.582 10 30 ADEERN C=C(C)[C@@H](NCC(C)C)C(=O)OCC 158908944 573286191 /nfs/dbraw/zinc/28/61/91/573286191.db2.gz PUIOECLYOMNRPF-SNVBAGLBSA-N 0 0 199.294 1.740 10 30 ADEERN Cn1cncc1-c1ccccc1C#N 221321697 573286198 /nfs/dbraw/zinc/28/61/98/573286198.db2.gz PQYBBOWTPDYHEZ-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN O=CC/C=C\[C@@H]1CCCCO1 258281772 573286207 /nfs/dbraw/zinc/28/62/07/573286207.db2.gz SQBRJHYHFMZRKS-AMFUIUNQSA-N 0 0 154.209 1.701 10 30 ADEERN CC(C)CC(=O)C1(C#N)COC1 259066765 573286227 /nfs/dbraw/zinc/28/62/27/573286227.db2.gz GKCNWSSGLHFFKK-UHFFFAOYSA-N 0 0 167.208 1.142 10 30 ADEERN Cn1nc2c(c1C#N)CSC2 258490400 573286244 /nfs/dbraw/zinc/28/62/44/573286244.db2.gz KCFXGEQXYYGHCB-UHFFFAOYSA-N 0 0 165.221 1.039 10 30 ADEERN CC(C)CCC=NN[C@@H](C)CO 393581403 573286264 /nfs/dbraw/zinc/28/62/64/573286264.db2.gz ZHZCAUBINVGBFP-VIFPVBQESA-N 0 0 172.272 1.379 10 30 ADEERN CCN(C)c1ncc(C#N)s1 258620093 573286315 /nfs/dbraw/zinc/28/63/15/573286315.db2.gz CTKCHXQJIWXEPN-UHFFFAOYSA-N 0 0 167.237 1.471 10 30 ADEERN N#CC1(CNc2cccs2)COC1 259069463 573286406 /nfs/dbraw/zinc/28/64/06/573286406.db2.gz UGTRCLBZLLIORL-UHFFFAOYSA-N 0 0 194.259 1.700 10 30 ADEERN Cc1ccc([C@H](F)C=O)o1 258490402 573286431 /nfs/dbraw/zinc/28/64/31/573286431.db2.gz KCLOZIWAJHKABQ-ZCFIWIBFSA-N 0 0 142.129 1.798 10 30 ADEERN C[C@](F)(C=O)c1ccccc1O 258490431 573288042 /nfs/dbraw/zinc/28/80/42/573288042.db2.gz KDYISTMVYQDPBM-VIFPVBQESA-N 0 0 168.167 1.776 10 30 ADEERN Cn1cc(CC(=O)C2=CCCC2)cn1 236105180 573288123 /nfs/dbraw/zinc/28/81/23/573288123.db2.gz BUTBUDGRHNNWOR-UHFFFAOYSA-N 0 0 190.246 1.642 10 30 ADEERN CC1(C)O[C@@H]1c1cc[nH]c1 259404143 573288149 /nfs/dbraw/zinc/28/81/49/573288149.db2.gz SGZYATATPYGTMR-SSDOTTSWSA-N 0 0 137.182 1.865 10 30 ADEERN C=C[C@](O)(C(=O)OC)c1ccccc1 107501890 573288152 /nfs/dbraw/zinc/28/81/52/573288152.db2.gz DPYKVFYHWMOTOA-LLVKDONJSA-N 0 0 192.214 1.233 10 30 ADEERN C[C@@](F)(C=O)c1ccccc1O 258490430 573288179 /nfs/dbraw/zinc/28/81/79/573288179.db2.gz KDYISTMVYQDPBM-SECBINFHSA-N 0 0 168.167 1.776 10 30 ADEERN CC(C)[C@@H]1CNc2oc(C#N)cc2O1 259605175 573288223 /nfs/dbraw/zinc/28/82/23/573288223.db2.gz AMHIVIFMOQMYKU-VIFPVBQESA-N 0 0 192.218 1.980 10 30 ADEERN C[C@](C#N)(CC#N)c1cccc(N)c1 259405118 573288246 /nfs/dbraw/zinc/28/82/46/573288246.db2.gz CDRREAFOWDHWOC-LLVKDONJSA-N 0 0 185.230 1.964 10 30 ADEERN C[C@@H]1Cc2ccc(CC=O)cc2N1 257994601 573288282 /nfs/dbraw/zinc/28/82/82/573288282.db2.gz IAXITCVKGADIHP-MRVPVSSYSA-N 0 0 175.231 1.785 10 30 ADEERN CC(C)(C#N)[C@H]1CCCC1=NN 393902605 573288320 /nfs/dbraw/zinc/28/83/20/573288320.db2.gz BJFHNZQXRVHVSD-ZETCQYMHSA-N 0 0 165.240 1.651 10 30 ADEERN CC#CC[C@@H](COC(C)(C)C)NN 129445299 573288336 /nfs/dbraw/zinc/28/83/36/573288336.db2.gz FIFMYMCEMXUSLA-VIFPVBQESA-N 0 0 184.283 1.047 10 30 ADEERN Cn1cc(CC(=O)C2=CCCC2)nn1 236105196 573288381 /nfs/dbraw/zinc/28/83/81/573288381.db2.gz WMVAZUZCKSEXIJ-UHFFFAOYSA-N 0 0 191.234 1.037 10 30 ADEERN O=CCc1ccc2c(c1)SCCN2 259069685 573288446 /nfs/dbraw/zinc/28/84/46/573288446.db2.gz BRJSGUZNNDIYAI-UHFFFAOYSA-N 0 0 193.271 1.946 10 30 ADEERN C[C@H]1Sc2c(c[nH]c2C#N)NC1=O 259605205 573288455 /nfs/dbraw/zinc/28/84/55/573288455.db2.gz AMKIQOHVUVZUMG-SCSAIBSYSA-N 0 0 193.231 1.319 10 30 ADEERN CC[C@@H](C#N)[C@@H](NC)c1cc[nH]c1 259406206 573288484 /nfs/dbraw/zinc/28/84/84/573288484.db2.gz XGXFDTRYQQNTGS-WCBMZHEXSA-N 0 0 177.251 1.825 10 30 ADEERN C=CC[C@H](C)[C@@H](NN)[C@H](OC)C1CC1 715757840 573290562 /nfs/dbraw/zinc/29/05/62/573290562.db2.gz LNFBWNPZNKNJFM-JMJZKYOTSA-N 0 0 198.310 1.456 10 30 ADEERN O=CC1(Cc2ccccc2)OCO1 116482862 573290564 /nfs/dbraw/zinc/29/05/64/573290564.db2.gz XCAVWYCDPZODNG-UHFFFAOYSA-N 0 0 178.187 1.129 10 30 ADEERN C=C(C)C[C@H](NN)[C@H]1OCC[C@@H]1C 217331241 573290594 /nfs/dbraw/zinc/29/05/94/573290594.db2.gz QIBJWSLOGATVEG-GUBZILKMSA-N 0 0 184.283 1.210 10 30 ADEERN C[C@H]1Cc2ccc(CC=O)cc2N1 257994603 573290604 /nfs/dbraw/zinc/29/06/04/573290604.db2.gz IAXITCVKGADIHP-QMMMGPOBSA-N 0 0 175.231 1.785 10 30 ADEERN CCN1c2ccc(C)cc2C[C@H]1C=O 258280134 573290696 /nfs/dbraw/zinc/29/06/96/573290696.db2.gz ZONUYTANDKJGHU-NSHDSACASA-N 0 0 189.258 1.945 10 30 ADEERN C=CCN[C@H](C(=C)C)C(=O)OCC 158916377 573290787 /nfs/dbraw/zinc/29/07/87/573290787.db2.gz SMYDHGVJXZXFGB-SECBINFHSA-N 0 0 183.251 1.270 10 30 ADEERN C[C@@H]1CNc2cccc(C#N)c2O1 84767037 573290819 /nfs/dbraw/zinc/29/08/19/573290819.db2.gz WVVHMLYPZSFXBK-SSDOTTSWSA-N 0 0 174.203 1.751 10 30 ADEERN N#CCC(=O)c1ccc2n[nH]cc2c1 116509682 573290854 /nfs/dbraw/zinc/29/08/54/573290854.db2.gz MJAQHKRXJQZHNL-UHFFFAOYSA-N 0 0 185.186 1.659 10 30 ADEERN 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177.251 1.724 10 30 ADEERN N#CCc1cc(-c2ccon2)ns1 259427000 573359736 /nfs/dbraw/zinc/35/97/36/573359736.db2.gz LWGYSBVBUGTPOR-UHFFFAOYSA-N 0 0 191.215 1.864 10 30 ADEERN COC(=O)[C@H]1[C@@H](C=O)CC=C[C@H]1C 238361791 573363908 /nfs/dbraw/zinc/36/39/08/573363908.db2.gz BBWBWGADBIKQJS-IWSPIJDZSA-N 0 0 182.219 1.187 10 30 ADEERN C=CC[C@H](C)Nc1ncncc1OC 308563130 573363927 /nfs/dbraw/zinc/36/39/27/573363927.db2.gz YRTUFULTYMXSCZ-QMMMGPOBSA-N 0 0 193.250 1.862 10 30 ADEERN CSc1ncc(CC#N)c(Cl)n1 238362122 573363978 /nfs/dbraw/zinc/36/39/78/573363978.db2.gz KUAZYAPBIVTYEG-UHFFFAOYSA-N 0 0 199.666 1.918 10 30 ADEERN C[C@@H]1O[C@@H]1c1ccc2oc(=O)[nH]c2c1 259427970 573363999 /nfs/dbraw/zinc/36/39/99/573363999.db2.gz UJDUFKYIYMVPOK-CDUCUWFYSA-N 0 0 191.186 1.581 10 30 ADEERN C#CCONCCCCC(C)(C)C#N 308563227 573364011 /nfs/dbraw/zinc/36/40/11/573364011.db2.gz GLHXBPHGDYINBK-UHFFFAOYSA-N 0 0 194.278 1.861 10 30 ADEERN Cn1ccc2cc(N)cc(C#N)c21 259609558 573364039 /nfs/dbraw/zinc/36/40/39/573364039.db2.gz 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30 ADEERN Cc1noc(C#N)c1C(C)C 259439795 573404178 /nfs/dbraw/zinc/40/41/78/573404178.db2.gz MWBVSEORHOYVRT-UHFFFAOYSA-N 0 0 150.181 1.978 10 30 ADEERN CC(C)n1nc2c(c1C#N)CCOC2 257810386 573404179 /nfs/dbraw/zinc/40/41/79/573404179.db2.gz AJADIVJHXOQLFE-UHFFFAOYSA-N 0 0 191.234 1.408 10 30 ADEERN C#CCONCc1cc(F)ccc1C 308574471 573404184 /nfs/dbraw/zinc/40/41/84/573404184.db2.gz LYDJHKGNEKLPQZ-UHFFFAOYSA-N 0 0 193.221 1.789 10 30 ADEERN COC(=O)c1ccc(CS)cc1N 238388170 573404206 /nfs/dbraw/zinc/40/42/06/573404206.db2.gz NXRPDZNHJTXYLY-UHFFFAOYSA-N 0 0 197.259 1.485 10 30 ADEERN COC1=CC(=O)[C@@H]2CC=CC[C@H]12 238387339 573404267 /nfs/dbraw/zinc/40/42/67/573404267.db2.gz VTKRBWYRCBQNCU-SFYZADRCSA-N 0 0 164.204 1.682 10 30 ADEERN C=C[C@@H](CCO)OCC(=C)Cl 238657259 573404293 /nfs/dbraw/zinc/40/42/93/573404293.db2.gz KJJOTSGZZJMJHP-QMMMGPOBSA-N 0 0 176.643 1.693 10 30 ADEERN COc1ccncc1[C@@H](N)CC#N 238387386 573404299 /nfs/dbraw/zinc/40/42/99/573404299.db2.gz QZURLIJDJBWAPR-QMMMGPOBSA-N 0 0 177.207 1.004 10 30 ADEERN CC(=O)C1=C(C)N[C@@H](C)[C@@H](C(C)=O)C1 238388072 573404318 /nfs/dbraw/zinc/40/43/18/573404318.db2.gz PCRTXTLRERODLX-WKEGUHRASA-N 0 0 195.262 1.436 10 30 ADEERN C=C[C@@]1([C@H](O)Cc2ccccc2)CO1 308574891 573404392 /nfs/dbraw/zinc/40/43/92/573404392.db2.gz GUHGZVSIUUDHCH-NEPJUHHUSA-N 0 0 190.242 1.545 10 30 ADEERN C=C(CC=O)C[C@@H]1CCCOC1 258342843 573404451 /nfs/dbraw/zinc/40/44/51/573404451.db2.gz XXIRDWBQMSJARL-JTQLQIEISA-N 0 0 168.236 1.948 10 30 ADEERN C=CCCCNC1(C(=O)OC)CCC1 308575109 573404472 /nfs/dbraw/zinc/40/44/72/573404472.db2.gz DCVHWAOLKYPMDE-UHFFFAOYSA-N 0 0 197.278 1.638 10 30 ADEERN C[C@](F)(C=O)c1ccc2c(c1)OCO2 257810374 573404507 /nfs/dbraw/zinc/40/45/07/573404507.db2.gz AIQXAYXTTSJKFC-JTQLQIEISA-N 0 0 196.177 1.799 10 30 ADEERN C[C@@](F)(C=O)c1ccc2c(c1)OCO2 257810375 573404511 /nfs/dbraw/zinc/40/45/11/573404511.db2.gz AIQXAYXTTSJKFC-SNVBAGLBSA-N 0 0 196.177 1.799 10 30 ADEERN CCCN(CC#N)[C@@H]1CCC[C@]1(C)O 308576348 573404539 /nfs/dbraw/zinc/40/45/39/573404539.db2.gz HRVBANVQUAGLGW-MNOVXSKESA-N 0 0 196.294 1.525 10 30 ADEERN C[C@@H](CC(=O)C#N)[C@H]1CCCC1=O 238388902 573404927 /nfs/dbraw/zinc/40/49/27/573404927.db2.gz HOMUKZHKBRFKQZ-IONNQARKSA-N 0 0 179.219 1.474 10 30 ADEERN CCc1cnc(NCCS)nc1 259096304 573404980 /nfs/dbraw/zinc/40/49/80/573404980.db2.gz AHZXRHAOCUDXFZ-UHFFFAOYSA-N 0 0 183.280 1.381 10 30 ADEERN CCCN(CC#N)[C@H]1CCC[C@]1(C)O 308576350 573404991 /nfs/dbraw/zinc/40/49/91/573404991.db2.gz HRVBANVQUAGLGW-QWRGUYRKSA-N 0 0 196.294 1.525 10 30 ADEERN COC1=C[C@@H]2C(=CC2Cl)C1=O 238389302 573405013 /nfs/dbraw/zinc/40/50/13/573405013.db2.gz AOGHVNIDYNQIAK-UHNVWZDZSA-N 0 0 170.595 1.468 10 30 ADEERN CC1=CC(=O)[C@@H]([C@@H](C)CO)CC1 238380905 573405044 /nfs/dbraw/zinc/40/50/44/573405044.db2.gz OYDJONALTVTUJU-DTWKUNHWSA-N 0 0 168.236 1.540 10 30 ADEERN CC(C)OC(=NC#N)c1ccncc1 308379936 573405045 /nfs/dbraw/zinc/40/50/45/573405045.db2.gz ORQPKKHVHTZQBY-UHFFFAOYSA-N 0 0 189.218 1.734 10 30 ADEERN Cc1nn(CC=O)c2cccc(F)c12 107178326 573405054 /nfs/dbraw/zinc/40/50/54/573405054.db2.gz XFHAUFGKDXAVAY-UHFFFAOYSA-N 0 0 192.193 1.683 10 30 ADEERN C=CCCN(C)c1ncccc1CO 308576337 573405147 /nfs/dbraw/zinc/40/51/47/573405147.db2.gz HRCYPBZSYFYYRF-UHFFFAOYSA-N 0 0 192.262 1.586 10 30 ADEERN COC1=C[C@@H](O)C2(CCCCC2)C1=O 238388890 573405215 /nfs/dbraw/zinc/40/52/15/573405215.db2.gz NBUXNTUMBUGLDE-SECBINFHSA-N 0 0 196.246 1.411 10 30 ADEERN C[C@@H](O)c1cccc(CC#N)c1 238389112 573405273 /nfs/dbraw/zinc/40/52/73/573405273.db2.gz GOHXBCZTTQZDRI-MRVPVSSYSA-N 0 0 161.204 1.806 10 30 ADEERN C[C@@H](C=O)[C@H]1CC1(C)C 238380849 573405280 /nfs/dbraw/zinc/40/52/80/573405280.db2.gz WBXFFFQOAGPAOH-NKWVEPMBSA-N 0 0 126.199 1.868 10 30 ADEERN C=CC[C@@]1(C(=O)OC)CCCC[C@@H]1O 308575262 573405362 /nfs/dbraw/zinc/40/53/62/573405362.db2.gz HAEWFFNDYGYSJS-GXSJLCMTSA-N 0 0 198.262 1.657 10 30 ADEERN COC1=C[C@@H]2CCC=C[C@@H]2C1=O 238389073 573405381 /nfs/dbraw/zinc/40/53/81/573405381.db2.gz QCTMXMLIQJHXPD-YUMQZZPRSA-N 0 0 164.204 1.682 10 30 ADEERN N#CCc1nc2c(s1)CCC[C@@H]2O 83117337 573405388 /nfs/dbraw/zinc/40/53/88/573405388.db2.gz DZSBUOLIWMLEFW-LURJTMIESA-N 0 0 194.259 1.579 10 30 ADEERN COc1ccc(OCC#N)c(O)c1 238389119 573405528 /nfs/dbraw/zinc/40/55/28/573405528.db2.gz JHNXPZSQEZDYQU-UHFFFAOYSA-N 0 0 179.175 1.303 10 30 ADEERN COc1cc2c(cc1C#N)CCC2=O 238388995 573405570 /nfs/dbraw/zinc/40/55/70/573405570.db2.gz AXIVDEROLNOOAG-UHFFFAOYSA-N 0 0 187.198 1.696 10 30 ADEERN C[C@@H]1C(=O)C=C2C(=O)C(C)(C)C=C21 238388879 573405606 /nfs/dbraw/zinc/40/56/06/573405606.db2.gz JOCLPGKZMWPQRG-LURJTMIESA-N 0 0 176.215 1.667 10 30 ADEERN CO[C@H](CN=[N+]=[N-])CC(=O)C=C(C)O 308382998 573405611 /nfs/dbraw/zinc/40/56/11/573405611.db2.gz YEJDDPULWMHXEW-PFPYCLJUSA-N 0 0 199.210 1.733 10 30 ADEERN COCCNN=C1C[C@@H]2C=CC[C@H]12 308380271 573405674 /nfs/dbraw/zinc/40/56/74/573405674.db2.gz UMPLHMOZTHGYQN-IUCAKERBSA-N 0 0 180.251 1.174 10 30 ADEERN C#Cc1nc(Cl)ccc1C(=O)OC 238389887 573405689 /nfs/dbraw/zinc/40/56/89/573405689.db2.gz LEEYJHIZKYURTD-UHFFFAOYSA-N 0 0 195.605 1.503 10 30 ADEERN N#CCNc1ncc(-c2cc[nH]c2)cn1 259440728 573405755 /nfs/dbraw/zinc/40/57/55/573405755.db2.gz YIWKDHZUJSLSOZ-UHFFFAOYSA-N 0 0 199.217 1.407 10 30 ADEERN C=CCCC(=O)[C@@H](C)F 238380809 573405829 /nfs/dbraw/zinc/40/58/29/573405829.db2.gz KKTBYMQVUGILJJ-ZCFIWIBFSA-N 0 0 130.162 1.880 10 30 ADEERN C[C@@H]1C(=O)C=C(C(C)(C)C)C1=O 238388767 573405864 /nfs/dbraw/zinc/40/58/64/573405864.db2.gz ZYPMSJDMGSLBDX-ZCFIWIBFSA-N 0 0 166.220 1.747 10 30 ADEERN N#CC(=O)NCc1c[nH]c2ccccc12 258646767 573405879 /nfs/dbraw/zinc/40/58/79/573405879.db2.gz GQBCVPHORIIMMC-UHFFFAOYSA-N 0 0 199.213 1.308 10 30 ADEERN Cc1[nH]cnc1C=NNC(C)(C)C 308380486 573405885 /nfs/dbraw/zinc/40/58/85/573405885.db2.gz QCPRRZGOLBJXCF-UHFFFAOYSA-N 0 0 180.255 1.440 10 30 ADEERN COCCCNN=Cc1cncs1 308382668 573405907 /nfs/dbraw/zinc/40/59/07/573405907.db2.gz VGDWGZZPLWNUAQ-UHFFFAOYSA-N 0 0 199.279 1.103 10 30 ADEERN CO[C@@]1(c2ccccc2)CO1 238390047 573405920 /nfs/dbraw/zinc/40/59/20/573405920.db2.gz KRRSJZGXKZGHKJ-VIFPVBQESA-N 0 0 150.177 1.516 10 30 ADEERN C[C@H](C#N)c1ncccn1 259096450 573405926 /nfs/dbraw/zinc/40/59/26/573405926.db2.gz JOPMVBLYBFGZLZ-ZCFIWIBFSA-N 0 0 133.154 1.104 10 30 ADEERN C[C@@H]1C(=O)CCC[C@]1(C)CC=O 238389680 573405943 /nfs/dbraw/zinc/40/59/43/573405943.db2.gz MSOZCEBPEQHHQM-PSASIEDQSA-N 0 0 168.236 1.971 10 30 ADEERN CCCN(CC#N)[C@@H]1CCC[C@@]1(C)O 308576347 573405949 /nfs/dbraw/zinc/40/59/49/573405949.db2.gz HRVBANVQUAGLGW-GHMZBOCLSA-N 0 0 196.294 1.525 10 30 ADEERN COC1=C[C@H]2C=C(C(C)C)[C@@H]2C1=O 238389513 573405962 /nfs/dbraw/zinc/40/59/62/573405962.db2.gz HSHWFUHPZNVHPB-GMSGAONNSA-N 0 0 178.231 1.928 10 30 ADEERN C=C[C@@H](C)OCOC 118471849 573405974 /nfs/dbraw/zinc/40/59/74/573405974.db2.gz JPKRLSDUXIBEFV-ZCFIWIBFSA-N 0 0 116.160 1.181 10 30 ADEERN CCO[C@@H](CC=O)CC1CC1 258646746 573406073 /nfs/dbraw/zinc/40/60/73/573406073.db2.gz ZDHHUCCNGXTNDE-VIFPVBQESA-N 0 0 156.225 1.781 10 30 ADEERN COC1=CC(=O)[C@](C)(CCCO)CC1 308574549 573406100 /nfs/dbraw/zinc/40/61/00/573406100.db2.gz GPOWRGQTRATWIR-LLVKDONJSA-N 0 0 198.262 1.658 10 30 ADEERN COC1=C[C@@H]2C(=CC2Cl)C1=O 238389232 573406145 /nfs/dbraw/zinc/40/61/45/573406145.db2.gz AOGHVNIDYNQIAK-RFZPGFLSSA-N 0 0 170.595 1.468 10 30 ADEERN C=CC[C@]1(C(=O)OC)CCCC[C@@H]1O 308575265 573406187 /nfs/dbraw/zinc/40/61/87/573406187.db2.gz HAEWFFNDYGYSJS-ONGXEEELSA-N 0 0 198.262 1.657 10 30 ADEERN Cc1nn(CC=O)c2cc(F)ccc12 107178316 573406197 /nfs/dbraw/zinc/40/61/97/573406197.db2.gz LBWJAEUMNKNHTD-UHFFFAOYSA-N 0 0 192.193 1.683 10 30 ADEERN Cc1n[nH]c(C)c1[C@H](C#N)NC1CC1 83116902 573406198 /nfs/dbraw/zinc/40/61/98/573406198.db2.gz UFVHMGWTHHMMSZ-VIFPVBQESA-N 0 0 190.250 1.343 10 30 ADEERN C=CCC[C@@H](O)[C@@H](C)C=O 238380461 573406222 /nfs/dbraw/zinc/40/62/22/573406222.db2.gz WJGRUAIGRQVMOA-JGVFFNPUSA-N 0 0 142.198 1.149 10 30 ADEERN C#CCON[C@@H](C)c1ccc(O)cc1 308575370 573407821 /nfs/dbraw/zinc/40/78/21/573407821.db2.gz MHZUOUWWBAOWDC-VIFPVBQESA-N 0 0 191.230 1.608 10 30 ADEERN COC1=C[C@H]2C=C(C(C)C)[C@H]2C1=O 238389527 573407835 /nfs/dbraw/zinc/40/78/35/573407835.db2.gz HSHWFUHPZNVHPB-XCBNKYQSSA-N 0 0 178.231 1.928 10 30 ADEERN CC#C[C@H](O)c1cccc(OC)c1 238390041 573407895 /nfs/dbraw/zinc/40/78/95/573407895.db2.gz QMPPDZPPLXOKFL-NSHDSACASA-N 0 0 176.215 1.752 10 30 ADEERN C#C[C@H](O)C[C@H](C)SC(C)=O 238392644 573407989 /nfs/dbraw/zinc/40/79/89/573407989.db2.gz XPTFDFZHEKAEGI-XPUUQOCRSA-N 0 0 172.249 1.039 10 30 ADEERN Cc1nc2cc(C(=O)C#N)ccc2o1 259098248 573407994 /nfs/dbraw/zinc/40/79/94/573407994.db2.gz GWOQICKDHMZLAW-UHFFFAOYSA-N 0 0 186.170 1.843 10 30 ADEERN CC(C)n1cc([C@@H](O)CCC=O)cn1 308574393 573408031 /nfs/dbraw/zinc/40/80/31/573408031.db2.gz GLYIRSSQBRCLLQ-JTQLQIEISA-N 0 0 196.250 1.477 10 30 ADEERN CCCN(CC#N)[C@H]1CCC[C@@]1(C)O 308576352 573408059 /nfs/dbraw/zinc/40/80/59/573408059.db2.gz HRVBANVQUAGLGW-WDEREUQCSA-N 0 0 196.294 1.525 10 30 ADEERN COC1=C[C@H]2CCC=C[C@H]2C1=O 238389578 573408068 /nfs/dbraw/zinc/40/80/68/573408068.db2.gz QCTMXMLIQJHXPD-HTQZYQBOSA-N 0 0 164.204 1.682 10 30 ADEERN C[C@@H]1C(=O)C=C2C=CC=CN21 238389043 573408077 /nfs/dbraw/zinc/40/80/77/573408077.db2.gz UTDCKDBJTWDFMG-SSDOTTSWSA-N 0 0 147.177 1.227 10 30 ADEERN CO[C@@]1(C2CCCC2)CO1 238389288 573408087 /nfs/dbraw/zinc/40/80/87/573408087.db2.gz FMQLAFORWBLJAG-QMMMGPOBSA-N 0 0 142.198 1.550 10 30 ADEERN C=C(C)[C@H](C)OC(=O)[C@@H](C)COC 308385621 573410141 /nfs/dbraw/zinc/41/01/41/573410141.db2.gz WUFUNTZXWLCSRR-IUCAKERBSA-N 0 0 186.251 1.777 10 30 ADEERN CO[C@H](C#Cc1ccccc1)CO 238381832 573410142 /nfs/dbraw/zinc/41/01/42/573410142.db2.gz IMZJKRNFPFOJMI-LLVKDONJSA-N 0 0 176.215 1.045 10 30 ADEERN CCSCCC=NNC[C@H](C)C#N 308385599 573410164 /nfs/dbraw/zinc/41/01/64/573410164.db2.gz WSVJHVUJPXXZQJ-SECBINFHSA-N 0 0 199.323 1.865 10 30 ADEERN CC1=C[C@@H](O)[C@@H]([C@@H](C)C=O)CC1 238381001 573411961 /nfs/dbraw/zinc/41/19/61/573411961.db2.gz AWVZMKHRJLIMEV-IVZWLZJFSA-N 0 0 168.236 1.539 10 30 ADEERN 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165.167 1.255 10 30 ADEERN C[C@@H](N)c1occc1C#N 238382609 573412222 /nfs/dbraw/zinc/41/22/22/573412222.db2.gz KTFMWIMYXLKJAA-RXMQYKEDSA-N 0 0 136.154 1.171 10 30 ADEERN COCc1cc(C#N)sn1 259442457 573412304 /nfs/dbraw/zinc/41/23/04/573412304.db2.gz NEBJGTZEUFKBOE-UHFFFAOYSA-N 0 0 154.194 1.161 10 30 ADEERN CCCCC#C[C@H](CCC)[C@H](O)CO 308577296 573412308 /nfs/dbraw/zinc/41/23/08/573412308.db2.gz IEGNZGRELBTMFJ-NWDGAFQWSA-N 0 0 198.306 1.950 10 30 ADEERN C[C@H]1C(=O)ON=C1C1CCC1 107219052 573414699 /nfs/dbraw/zinc/41/46/99/573414699.db2.gz AVHJKKHPDAMDSJ-RXMQYKEDSA-N 0 0 153.181 1.335 10 30 ADEERN C=C[C@@H]1CC(=O)C1(C)C 34067981 573414754 /nfs/dbraw/zinc/41/47/54/573414754.db2.gz QJMXJJSAYDGTPB-ZCFIWIBFSA-N 0 0 124.183 1.788 10 30 ADEERN N#CCc1ccc(OC2C[NH2+]C2)cc1 118588412 573414766 /nfs/dbraw/zinc/41/47/66/573414766.db2.gz UCTRJIZYGVZDLT-UHFFFAOYSA-N 0 0 188.230 1.103 10 30 ADEERN Cc1nccc([C@H](C)C#N)n1 107218558 573414799 /nfs/dbraw/zinc/41/47/99/573414799.db2.gz 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CO[C@H]1O[C@H](C=O)[C@@H](C)C[C@@H]1C 238383413 573418826 /nfs/dbraw/zinc/41/88/26/573418826.db2.gz GJFZGCMUAROKPQ-MAUMQABQSA-N 0 0 172.224 1.219 10 30 ADEERN C=C(C)[C@@H]1CSC(C(=O)OC)=CN1 238383167 573418861 /nfs/dbraw/zinc/41/88/61/573418861.db2.gz ZKPCAHMQVZNFLP-ZETCQYMHSA-N 0 0 199.275 1.282 10 30 ADEERN Cn1cc(-c2cnoc2)nc1CC#N 259445133 573418880 /nfs/dbraw/zinc/41/88/80/573418880.db2.gz KLTPZTXWQCZZKX-UHFFFAOYSA-N 0 0 188.190 1.141 10 30 ADEERN CO[C@@]12C=C[C@@H]1C(C(C)C)=CC2=O 238383948 573418986 /nfs/dbraw/zinc/41/89/86/573418986.db2.gz ZTRPRXMHUAFXML-KOLCDFICSA-N 0 0 178.231 1.723 10 30 ADEERN N#C[C@@H]1CCCN(C2CC2)C1 107218629 573418994 /nfs/dbraw/zinc/41/89/94/573418994.db2.gz TVJBVCVZGNUPJL-QMMMGPOBSA-N 0 0 150.225 1.384 10 30 ADEERN COc1cccc2c1C[C@H](C=O)N2 258337063 573419042 /nfs/dbraw/zinc/41/90/42/573419042.db2.gz XMAVAAWYIWRZOZ-SSDOTTSWSA-N 0 0 177.203 1.231 10 30 ADEERN Cc1ccc(OCCCC#N)c(N)n1 50440908 573419053 /nfs/dbraw/zinc/41/90/53/573419053.db2.gz AHDRKUFLEWLDFG-UHFFFAOYSA-N 0 0 191.234 1.655 10 30 ADEERN COc1ccc(OC#CCO)cc1 238383568 573419060 /nfs/dbraw/zinc/41/90/60/573419060.db2.gz RRBKGXFZDIRTGJ-UHFFFAOYSA-N 0 0 178.187 1.027 10 30 ADEERN C#CCC[C@@H](NN)c1cc(C)oc1C 133690172 573419080 /nfs/dbraw/zinc/41/90/80/573419080.db2.gz QHWQMCQDQSWFRG-LLVKDONJSA-N 0 0 192.262 1.814 10 30 ADEERN C=C[C@H](O)C[C@@H](O)C(C)(C)C 34172362 573419097 /nfs/dbraw/zinc/41/90/97/573419097.db2.gz NQLXXGALEYREGL-JGVFFNPUSA-N 0 0 158.241 1.330 10 30 ADEERN COc1cc([C@@H]2CO2)cc2c1OCO2 238383813 573419120 /nfs/dbraw/zinc/41/91/20/573419120.db2.gz YFQQTVRAMUHBOK-VIFPVBQESA-N 0 0 194.186 1.495 10 30 ADEERN CCc1onc(C#N)c1N(C)CC 259444990 573419121 /nfs/dbraw/zinc/41/91/21/573419121.db2.gz NJQXILTYCOVAMM-UHFFFAOYSA-N 0 0 179.223 1.565 10 30 ADEERN CC#CC#C/C=C(\CO)SC 238399427 573420327 /nfs/dbraw/zinc/42/03/27/573420327.db2.gz LNLJAJMUXKNFBZ-VQHVLOKHSA-N 0 0 166.245 1.252 10 30 ADEERN COc1cnc(C#N)cc1C 238391274 573423108 /nfs/dbraw/zinc/42/31/08/573423108.db2.gz PNVMEKDYUVVILP-UHFFFAOYSA-N 0 0 148.165 1.270 10 30 ADEERN C=CCCN(C)c1nccc(C#N)n1 308568396 573423160 /nfs/dbraw/zinc/42/31/60/573423160.db2.gz ZPXMYRXNXLPATR-UHFFFAOYSA-N 0 0 188.234 1.361 10 30 ADEERN C=C[C@@H](O)C=C(C)C 118704093 573423183 /nfs/dbraw/zinc/42/31/83/573423183.db2.gz YLDQGFKWYVWOJJ-SSDOTTSWSA-N 0 0 112.172 1.500 10 30 ADEERN COc1cc([C@@H](C)C#N)ncn1 107221240 573423206 /nfs/dbraw/zinc/42/32/06/573423206.db2.gz YTLBNEBAAQRSEG-LURJTMIESA-N 0 0 163.180 1.112 10 30 ADEERN C=C(C(=O)[O-])C1CC[NH+](C(C)C)CC1 258026250 573423269 /nfs/dbraw/zinc/42/32/69/573423269.db2.gz BTKXEAXPESKPBG-UHFFFAOYSA-N 0 0 197.278 1.748 10 30 ADEERN COc1cnc(C#N)c(N)c1C(F)F 238391174 573423271 /nfs/dbraw/zinc/42/32/71/573423271.db2.gz QNDIKFAXLDYZBP-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN CCc1ncc(C)c(CCC#N)n1 259611337 573423284 /nfs/dbraw/zinc/42/32/84/573423284.db2.gz HGLJVEIBZORGPR-UHFFFAOYSA-N 0 0 175.235 1.804 10 30 ADEERN C=C1CC[C@](C)(C(=O)OC)C1=O 238391399 573423306 /nfs/dbraw/zinc/42/33/06/573423306.db2.gz NSFXUDSXQAKKBX-VIFPVBQESA-N 0 0 168.192 1.085 10 30 ADEERN C#CCC[C@@H](NN)c1ccc(C)s1 133669227 573423317 /nfs/dbraw/zinc/42/33/17/573423317.db2.gz QHDGVPQVBHWLPX-SECBINFHSA-N 0 0 194.303 1.974 10 30 ADEERN C=C(C)C[C@H]1CC(=O)C(C)=C1O 238390965 573423383 /nfs/dbraw/zinc/42/33/83/573423383.db2.gz QQXZYUPADLJBPK-SFYZADRCSA-N 0 0 166.220 1.747 10 30 ADEERN COc1cnc2cc(C#N)ccc2n1 258024719 573423441 /nfs/dbraw/zinc/42/34/41/573423441.db2.gz INRXDVVFWAKTGV-UHFFFAOYSA-N 0 0 185.186 1.510 10 30 ADEERN COc1cccc2c1C[C@@H](CC=O)N2 258026042 573423445 /nfs/dbraw/zinc/42/34/45/573423445.db2.gz DLTLPTNULJPVRB-MRVPVSSYSA-N 0 0 191.230 1.621 10 30 ADEERN O=CCc1coc([C@H]2CCCO2)n1 258023897 573423508 /nfs/dbraw/zinc/42/35/08/573423508.db2.gz JRKODSMJUBEEGK-MRVPVSSYSA-N 0 0 181.191 1.268 10 30 ADEERN O=C[C@@H]1Cc2c(Cl)cccc2O1 258025711 573423527 /nfs/dbraw/zinc/42/35/27/573423527.db2.gz DJIJZGYSRKLIBI-LURJTMIESA-N 0 0 182.606 1.842 10 30 ADEERN COCCCC=NNCCCOC 308382232 573423545 /nfs/dbraw/zinc/42/35/45/573423545.db2.gz VDMHPTOGJNNTPC-UHFFFAOYSA-N 0 0 188.271 1.025 10 30 ADEERN C#CCC[C@H](CC[C@H]1CCCO1)NN 133697269 573423550 /nfs/dbraw/zinc/42/35/50/573423550.db2.gz SGPFTMJWKBKJLY-GHMZBOCLSA-N 0 0 196.294 1.191 10 30 ADEERN CCC(=NN)c1cccc([N+](=O)[O-])c1 308382222 573423552 /nfs/dbraw/zinc/42/35/52/573423552.db2.gz PRSIVKNGHKMCKO-UHFFFAOYSA-N 0 0 193.206 1.668 10 30 ADEERN C=CC[C@H](C)CNC(C)=O 34102095 573423559 /nfs/dbraw/zinc/42/35/59/573423559.db2.gz DYLRCLGGIBYXKY-ZETCQYMHSA-N 0 0 141.214 1.335 10 30 ADEERN C#CCC[C@@H](NN)c1csc(C)n1 133711682 573423632 /nfs/dbraw/zinc/42/36/32/573423632.db2.gz FCTARABDYKEGMI-MRVPVSSYSA-N 0 0 195.291 1.369 10 30 ADEERN C#CCC[C@H](NN)[C@]1(C)CCCS1 133747858 573429706 /nfs/dbraw/zinc/42/97/06/573429706.db2.gz TZGBTPCOUDZMJH-UWVGGRQHSA-N 0 0 198.335 1.517 10 30 ADEERN C#CCCCOCC 144155465 573429775 /nfs/dbraw/zinc/42/97/75/573429775.db2.gz XJSCYSHJAHCWTE-UHFFFAOYSA-N 0 0 112.172 1.436 10 30 ADEERN C=CCOCCNc1ccc(N)cc1 308582591 573436235 /nfs/dbraw/zinc/43/62/35/573436235.db2.gz KOGQQLZZABSMGT-UHFFFAOYSA-N 0 0 192.262 1.883 10 30 ADEERN N#CCOc1ccccc1/C=N\[O-] 137789262 573436248 /nfs/dbraw/zinc/43/62/48/573436248.db2.gz AAWGSJSAZACULI-XFFZJAGNSA-N 0 0 176.175 1.397 10 30 ADEERN COc1cccc([C@@H]([NH3+])S)c1 259448133 573436360 /nfs/dbraw/zinc/43/63/60/573436360.db2.gz NYEMOJVJYUFACY-QMMMGPOBSA-N 0 0 169.249 1.582 10 30 ADEERN COC(=O)C1(C#N)CC2(CCC2)C1 83174035 573436363 /nfs/dbraw/zinc/43/63/63/573436363.db2.gz DEHCFPZNBAJUOI-UHFFFAOYSA-N 0 0 179.219 1.633 10 30 ADEERN C=C[C@@H](c1ccccc1)[C@@](C)(O)CO 308582335 573436436 /nfs/dbraw/zinc/43/64/36/573436436.db2.gz KLGSTEHDJFQGPR-RYUDHWBXSA-N 0 0 192.258 1.700 10 30 ADEERN C=CCC1=CC(=O)C(=O)C(OC)=C1 238396340 573436546 /nfs/dbraw/zinc/43/65/46/573436546.db2.gz APUWFRIFGOYSRT-UHFFFAOYSA-N 0 0 178.187 1.171 10 30 ADEERN C=CC[C@]1(CC)C[C@H](O)OC1=O 34454974 573436562 /nfs/dbraw/zinc/43/65/62/573436562.db2.gz 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572798142 /nfs/dbraw/zinc/79/81/42/572798142.db2.gz HBFHNFJLZBUROI-JXUBOQSCSA-N 0 0 170.252 1.024 10 30 ADEERN C=C[C@@H]1C[C@@H](C(C)=O)[C@H](C)O1 307736963 572798186 /nfs/dbraw/zinc/79/81/86/572798186.db2.gz SZVYTUHOOCNPOT-YIZRAAEISA-N 0 0 154.209 1.555 10 30 ADEERN N#Cc1ccc(C[C@@H](N)C#N)c(F)c1 141683419 572798203 /nfs/dbraw/zinc/79/82/03/572798203.db2.gz GDXANENQFUEUCO-SECBINFHSA-N 0 0 189.193 1.091 10 30 ADEERN O=C1C(CO)=Cc2ccccc21 145128003 573561267 /nfs/dbraw/zinc/56/12/67/573561267.db2.gz XHGVXKMIQVJRQT-UHFFFAOYSA-N 0 0 160.172 1.259 10 30 ADEERN CSC(C)(C)C(=O)CC#N 145187639 573561368 /nfs/dbraw/zinc/56/13/68/573561368.db2.gz LKZASOMCICKMLK-UHFFFAOYSA-N 0 0 157.238 1.611 10 30 ADEERN C=CCOC(=O)CCCOC(C)C 308134397 572817124 /nfs/dbraw/zinc/81/71/24/572817124.db2.gz DFANJRXIVWJGLD-UHFFFAOYSA-N 0 0 186.251 1.921 10 30 ADEERN CC[C@H](C#N)N[C@H](C)[C@H]1CCCCO1 308622495 573561390 /nfs/dbraw/zinc/56/13/90/573561390.db2.gz UQPPFMTYENIVSV-GMTAPVOTSA-N 0 0 196.294 1.836 10 30 ADEERN 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163.220 1.630 10 30 ADEERN CC#CCOC(=O)[C@H]1CC[C@H](C)C1 306930352 572834892 /nfs/dbraw/zinc/83/48/92/572834892.db2.gz BIDPRRGSUQMZCV-UWVGGRQHSA-N 0 0 180.247 1.989 10 30 ADEERN C=C1C[C@H]1[C@@H](O)[C@@H]1CCCC[C@H]1O 306995407 572834903 /nfs/dbraw/zinc/83/49/03/572834903.db2.gz QDOUXJLEYYFMCW-DBIOUOCHSA-N 0 0 182.263 1.475 10 30 ADEERN COC(OC)[C@@H](O)C1(C#N)CCCC1 85897139 572835722 /nfs/dbraw/zinc/83/57/22/572835722.db2.gz LKLRLQFGVZWMKX-MRVPVSSYSA-N 0 0 199.250 1.050 10 30 ADEERN CCCC[C@H](O)[C@]1(C#N)CCOC1 85891676 572835798 /nfs/dbraw/zinc/83/57/98/572835798.db2.gz CBEUMFVRCRABTB-UWVGGRQHSA-N 0 0 183.251 1.468 10 30 ADEERN CC[C@@](C)(C#N)[C@](C)(O)COC 85882567 572835837 /nfs/dbraw/zinc/83/58/37/572835837.db2.gz JCHMUSNBCDZMJR-DTWKUNHWSA-N 0 0 171.240 1.324 10 30 ADEERN C#CCCOC(=O)C(C)=C(C)C 307957084 572835851 /nfs/dbraw/zinc/83/58/51/572835851.db2.gz GQFXYNSUTQPKKQ-UHFFFAOYSA-N 0 0 166.220 1.909 10 30 ADEERN CC[C@@](O)(COC)C1(C#N)CCCC1 85894196 572835855 /nfs/dbraw/zinc/83/58/55/572835855.db2.gz YPSRIZCOAQNSOD-LLVKDONJSA-N 0 0 197.278 1.858 10 30 ADEERN Cc1ccccc1N(C)C/C(N)=N/O 49986904 572835863 /nfs/dbraw/zinc/83/58/63/572835863.db2.gz PIFDPWYXAZCXKX-UHFFFAOYSA-N 0 0 193.250 1.178 10 30 ADEERN O=C(CCS)NCCc1ccco1 236568802 572835864 /nfs/dbraw/zinc/83/58/64/572835864.db2.gz LRSFQHUPBIAWDD-UHFFFAOYSA-N 0 0 199.275 1.258 10 30 ADEERN CC[C@](C)(C#N)[C@](O)(CC)COC 85894176 572836073 /nfs/dbraw/zinc/83/60/73/572836073.db2.gz CBUFIGIROUGTNP-ZJUUUORDSA-N 0 0 185.267 1.714 10 30 ADEERN C=CCOCC(=O)OC1CCC1 307955716 572837539 /nfs/dbraw/zinc/83/75/39/572837539.db2.gz FLJBSDYATMFSHJ-UHFFFAOYSA-N 0 0 170.208 1.285 10 30 ADEERN O=C(CCS)NC[C@@H]1CC=CCC1 236569329 572838239 /nfs/dbraw/zinc/83/82/39/572838239.db2.gz CHAAKSVBGDJJPR-SECBINFHSA-N 0 0 199.319 1.779 10 30 ADEERN C#CC[C@H](OC(C)=O)C(C)(C)C 307956383 572838281 /nfs/dbraw/zinc/83/82/81/572838281.db2.gz FYMLEOIITGOYGY-VIFPVBQESA-N 0 0 168.236 1.988 10 30 ADEERN CCC(CC)CNC(=O)C1(C#N)CC1 130374135 573561794 /nfs/dbraw/zinc/56/17/94/573561794.db2.gz RLUGOQADFAYSDA-UHFFFAOYSA-N 0 0 194.278 1.843 10 30 ADEERN CC(C)CCC(=O)C(C#N)C#N 85975287 572839296 /nfs/dbraw/zinc/83/92/96/572839296.db2.gz ZPRRVLWDNYYVBX-UHFFFAOYSA-N 0 0 164.208 1.655 10 30 ADEERN CCC[C@H](C#N)CF 257830930 573561825 /nfs/dbraw/zinc/56/18/25/573561825.db2.gz JRUNYKYDHIYQSY-LURJTMIESA-N 0 0 115.151 1.896 10 30 ADEERN CCCCC#CC#CC#C/C=C\CO 308621323 573562848 /nfs/dbraw/zinc/56/28/48/573562848.db2.gz FMSLWOPQZBZTPK-QXMHVHEDSA-N 0 0 186.254 1.735 10 30 ADEERN COc1ccc(C#C/C=C\CO)cc1 308622771 573562897 /nfs/dbraw/zinc/56/28/97/573562897.db2.gz GVAQOQGIONNCJW-RQOWECAXSA-N 0 0 188.226 1.595 10 30 ADEERN C=C[C@]1(O)CCC[C@H]1[C@@H](O)C(C)C 306990207 572844060 /nfs/dbraw/zinc/84/40/60/572844060.db2.gz ILAGQWQSGHPFTE-DCAQKATOSA-N 0 0 184.279 1.721 10 30 ADEERN CC#CC[C@H](NN)C1(CCC)CC1 308149348 572844090 /nfs/dbraw/zinc/84/40/90/572844090.db2.gz PZHWAZFVLCMMLS-JTQLQIEISA-N 0 0 180.295 1.812 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H](C)C(C)C 307958618 572844093 /nfs/dbraw/zinc/84/40/93/572844093.db2.gz TXXLDPWIJJUBDQ-DTWKUNHWSA-N 0 0 168.236 1.843 10 30 ADEERN C=C([C@@H](O)CCCOC)C(F)(F)F 308149386 572844095 /nfs/dbraw/zinc/84/40/95/572844095.db2.gz QAQQWEZBHXQCFE-ZETCQYMHSA-N 0 0 198.184 1.892 10 30 ADEERN C#C[C@H](C)OC(=O)C1(SC)CC1 308150358 572844336 /nfs/dbraw/zinc/84/43/36/572844336.db2.gz MMABYBSHOCWZJM-ZETCQYMHSA-N 0 0 184.260 1.447 10 30 ADEERN C=C1[C@H](O)C=CC[C@]1(C)C(=O)OC 306923996 572844342 /nfs/dbraw/zinc/84/43/42/572844342.db2.gz HQVUEHCAFHZTHS-SCZZXKLOSA-N 0 0 182.219 1.043 10 30 ADEERN C=CCOc1nc(N)c(F)cc1F 236348575 573562943 /nfs/dbraw/zinc/56/29/43/573562943.db2.gz LAHFYLIXDORUSY-UHFFFAOYSA-N 0 0 186.161 1.507 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H](C)C(C)C 307958617 572844358 /nfs/dbraw/zinc/84/43/58/572844358.db2.gz TXXLDPWIJJUBDQ-BDAKNGLRSA-N 0 0 168.236 1.843 10 30 ADEERN C#CCCCN[C@@H](C)C(F)(F)F 307954850 572844443 /nfs/dbraw/zinc/84/44/43/572844443.db2.gz 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/nfs/dbraw/zinc/84/45/51/572844551.db2.gz FTRATIDOFPVOTD-RKDXNWHRSA-N 0 0 184.235 1.289 10 30 ADEERN CC#CC[NH2+]CC1(C(F)F)CC1 307958512 572844614 /nfs/dbraw/zinc/84/46/14/572844614.db2.gz IEKABWPEDZPUCR-UHFFFAOYSA-N 0 0 173.206 1.645 10 30 ADEERN CC#C[C@H](O)CCC1CC1 306966614 572844629 /nfs/dbraw/zinc/84/46/29/572844629.db2.gz FWERGILZFRFBSQ-VIFPVBQESA-N 0 0 138.210 1.561 10 30 ADEERN C#CC[C@H](C)C(=O)OCCCC 75421382 572844634 /nfs/dbraw/zinc/84/46/34/572844634.db2.gz UCFIXCVJMHIUFA-VIFPVBQESA-N 0 0 168.236 1.989 10 30 ADEERN C#C[C@@H](C)OC(=O)/C=C/C=C\C 307954906 572844673 /nfs/dbraw/zinc/84/46/73/572844673.db2.gz QREJWSWHSYNODA-BGIYSRCSSA-N 0 0 164.204 1.684 10 30 ADEERN C#C[C@@H](C)OC(=O)C1(SC)CC1 308150357 572844674 /nfs/dbraw/zinc/84/46/74/572844674.db2.gz MMABYBSHOCWZJM-SSDOTTSWSA-N 0 0 184.260 1.447 10 30 ADEERN C=CCNC(=O)C[C@@H](CC)SC 307958655 572844689 /nfs/dbraw/zinc/84/46/89/572844689.db2.gz UBYMIGVEGHFFQT-MRVPVSSYSA-N 0 0 187.308 1.820 10 30 ADEERN 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ADEERN CCCC(C#N)C(=O)[C@H]1CCCO1 86314380 572913553 /nfs/dbraw/zinc/91/35/53/572913553.db2.gz YDPHFGHDRGWPNU-RKDXNWHRSA-N 0 0 181.235 1.674 10 30 ADEERN ON=C1C[C@@H]2CCCC[C@H]2C[C@@H]1O 308185939 572913562 /nfs/dbraw/zinc/91/35/62/572913562.db2.gz FOYGTMQIUHTYOH-NRPADANISA-N 0 0 183.251 1.778 10 30 ADEERN CC(C)OCN1CCCC[C@H]1C=O 308182860 572913565 /nfs/dbraw/zinc/91/35/65/572913565.db2.gz DFRXFAHWSHOSLE-JTQLQIEISA-N 0 0 185.267 1.422 10 30 ADEERN CC1=CC(=O)C(C)(C)C[C@@H](O)C1 145306603 573569797 /nfs/dbraw/zinc/56/97/97/573569797.db2.gz BLHBDYVQEDKFOP-QMMMGPOBSA-N 0 0 168.236 1.683 10 30 ADEERN C[C@H]1CCCN(C)[C@@H]1C#N 72231531 572915405 /nfs/dbraw/zinc/91/54/05/572915405.db2.gz KPOSRUGEROSYFR-JGVFFNPUSA-N 0 0 138.214 1.240 10 30 ADEERN C[C@H](C#N)CN(C)c1nccn1C 50605431 572915436 /nfs/dbraw/zinc/91/54/36/572915436.db2.gz ISNRYXSMTUTRNY-MRVPVSSYSA-N 0 0 178.239 1.016 10 30 ADEERN O=CC[C@@H]1CC12CCOCC2 211928837 573572949 /nfs/dbraw/zinc/57/29/49/573572949.db2.gz IAIDCZLMMXWIBP-MRVPVSSYSA-N 0 0 154.209 1.392 10 30 ADEERN C[C@H](C=O)[C@]1(C)COC(C)(C)O1 238444210 573573014 /nfs/dbraw/zinc/57/30/14/573573014.db2.gz AYORGOSJYBPMAI-APPZFPTMSA-N 0 0 172.224 1.363 10 30 ADEERN C[C@H](O)/C=N/N(C)c1ccccc1 238433644 573573022 /nfs/dbraw/zinc/57/30/22/573573022.db2.gz LZJMUTBGEVELQL-OHMLCJAVSA-N 0 0 178.235 1.489 10 30 ADEERN C#CCOC(=O)[C@@H](C)C(C)(F)F 393537719 573573099 /nfs/dbraw/zinc/57/30/99/573573099.db2.gz BLEKICHHUBCWLD-ZCFIWIBFSA-N 0 0 176.162 1.454 10 30 ADEERN C[C@H](C=O)[C@H]1CCC[C@@H]1C#N 238443925 573573101 /nfs/dbraw/zinc/57/31/01/573573101.db2.gz GKKXLJQHJZHVDK-IWSPIJDZSA-N 0 0 151.209 1.761 10 30 ADEERN Cc1cc(CN/C(N)=N/O)sc1C 83633903 573573133 /nfs/dbraw/zinc/57/31/33/573573133.db2.gz CFCQBDZUFSGIJU-UHFFFAOYSA-N 0 0 199.279 1.158 10 30 ADEERN C[C@H]1C(=O)CCC[C@@]1(C)CC=O 238433413 573573149 /nfs/dbraw/zinc/57/31/49/573573149.db2.gz MSOZCEBPEQHHQM-WPRPVWTQSA-N 0 0 168.236 1.971 10 30 ADEERN CN(CC(C)(C)C)C(=O)C#N 258782654 573573166 /nfs/dbraw/zinc/57/31/66/573573166.db2.gz YRNAUOLVTHYBEK-UHFFFAOYSA-N 0 0 154.213 1.014 10 30 ADEERN C=C[C@@H](O)CCC[C@H](O)C#CC 238041737 572915577 /nfs/dbraw/zinc/91/55/77/572915577.db2.gz FOMJLDHXADMDNR-NXEZZACHSA-N 0 0 168.236 1.088 10 30 ADEERN CC[C@@H](CS)Cn1ccncc1=O 308188418 572917088 /nfs/dbraw/zinc/91/70/88/572917088.db2.gz HJUVASHFESDISD-MRVPVSSYSA-N 0 0 198.291 1.199 10 30 ADEERN C=CC(=O)CCC(=O)CCC#N 238036975 572917131 /nfs/dbraw/zinc/91/71/31/572917131.db2.gz UDJUYRUHUFSNIV-UHFFFAOYSA-N 0 0 165.192 1.395 10 30 ADEERN C[C@@H]1CCN2C(=O)CCC[C@H]2[C@@H]1C=O 238433250 573573209 /nfs/dbraw/zinc/57/32/09/573573209.db2.gz KKZBUZNYRUXJBK-BBBLOLIVSA-N 0 0 195.262 1.222 10 30 ADEERN CC1(C)CCC[C@@H](C#N)N1 72231550 572917231 /nfs/dbraw/zinc/91/72/31/572917231.db2.gz GQGGIHMFCBVOED-ZETCQYMHSA-N 0 0 138.214 1.431 10 30 ADEERN C[C@@H]1CCCN(C)[C@@H]1C#N 72231530 572917239 /nfs/dbraw/zinc/91/72/39/572917239.db2.gz KPOSRUGEROSYFR-HTQZYQBOSA-N 0 0 138.214 1.240 10 30 ADEERN CC(=O)N1CCCC[C@@H]1CCC=O 238044027 572917241 /nfs/dbraw/zinc/91/72/41/572917241.db2.gz WVSWBJXERHKGIH-SNVBAGLBSA-N 0 0 183.251 1.367 10 30 ADEERN C=CC[C@@H](CC#CC)O[C@H](C)O 238037127 572917279 /nfs/dbraw/zinc/91/72/79/572917279.db2.gz MSGGTHWICJSQLE-ZJUUUORDSA-N 0 0 168.236 1.699 10 30 ADEERN C/C=C/C(=O)C[C@@H](C)CC=O 237992674 572917282 /nfs/dbraw/zinc/91/72/82/572917282.db2.gz PARUFQYPBHGQIF-RTMURIBGSA-N 0 0 154.209 1.747 10 30 ADEERN CC#CCc1ccccc1C#C[C@@H](C)O 238038387 572917292 /nfs/dbraw/zinc/91/72/92/572917292.db2.gz LUBDNJIEFRSBDQ-GFCCVEGCSA-N 0 0 198.265 1.985 10 30 ADEERN C=Cc1cc(C#N)cc(C)n1 204919253 572917323 /nfs/dbraw/zinc/91/73/23/572917323.db2.gz RMYMCLAYFVQXTI-UHFFFAOYSA-N 0 0 144.177 1.905 10 30 ADEERN CC(=O)c1cc(C#N)ncc1[N+](=O)[O-] 306297624 573573217 /nfs/dbraw/zinc/57/32/17/573573217.db2.gz JHXUGAVQQCOELP-UHFFFAOYSA-N 0 0 191.146 1.064 10 30 ADEERN CC(=O)C(C)(CCC#N)C(C)=O 238050782 572918954 /nfs/dbraw/zinc/91/89/54/572918954.db2.gz XDZBEDKVWCNEQV-UHFFFAOYSA-N 0 0 167.208 1.474 10 30 ADEERN N#Cc1c(-c2ccccn2)noc1N 83965540 572918986 /nfs/dbraw/zinc/91/89/86/572918986.db2.gz CFCWDPQHWRQXKP-UHFFFAOYSA-N 0 0 186.174 1.190 10 30 ADEERN C=CCOCC1(C=O)CCCC1 238079726 572922210 /nfs/dbraw/zinc/92/22/10/572922210.db2.gz SKNYFNCOOZFOTA-UHFFFAOYSA-N 0 0 168.236 1.948 10 30 ADEERN O=CCCC(=O)NCCC1CCC1 308194851 572925495 /nfs/dbraw/zinc/92/54/95/572925495.db2.gz RLHDSXHZZCDFGG-UHFFFAOYSA-N 0 0 183.251 1.272 10 30 ADEERN CC=CC(=O)C(=O)OC(C)(C)C 238115901 572937793 /nfs/dbraw/zinc/93/77/93/572937793.db2.gz DARSOWMFFQCJIG-UHFFFAOYSA-N 0 0 170.208 1.473 10 30 ADEERN C[C@@]12CC[C@@H](CC1=NN)[C@]2(C)CO 308195467 572937797 /nfs/dbraw/zinc/93/77/97/572937797.db2.gz MJIQDWGYZZPMFR-SFGNSQDASA-N 0 0 182.267 1.120 10 30 ADEERN C=CC[C@]1(CO)CCCC[C@H]1CO 308195475 572937848 /nfs/dbraw/zinc/93/78/48/572937848.db2.gz MJRHDYVGPKKFPM-WDEREUQCSA-N 0 0 184.279 1.724 10 30 ADEERN C=CC[C@@]1(CO)CCCC[C@H]1CO 308195474 572937854 /nfs/dbraw/zinc/93/78/54/572937854.db2.gz MJRHDYVGPKKFPM-QWRGUYRKSA-N 0 0 184.279 1.724 10 30 ADEERN C=CCSC[C@](C#N)(NC)C1CC1 308196403 572937857 /nfs/dbraw/zinc/93/78/57/572937857.db2.gz RHWPEMJNEISZPT-JTQLQIEISA-N 0 0 196.319 1.797 10 30 ADEERN C=C(C)[C@@H](CCO)[C@@H]1CCOC1=O 238112114 572937862 /nfs/dbraw/zinc/93/78/62/572937862.db2.gz LSPYIJFYSVYYCG-BDAKNGLRSA-N 0 0 184.235 1.124 10 30 ADEERN C=C(C)[C@@H](CCO)COC(C)=O 238111886 572937865 /nfs/dbraw/zinc/93/78/65/572937865.db2.gz BPEHVYNDHAHASH-VIFPVBQESA-N 0 0 172.224 1.124 10 30 ADEERN COC[C@H](C)[C@H]1CC[C@@H](CC#N)O1 308195946 572937875 /nfs/dbraw/zinc/93/78/75/572937875.db2.gz MPZVBNNPLZBORD-LPEHRKFASA-N 0 0 183.251 1.730 10 30 ADEERN C=C(C)[C@@H](CC=O)CC1(C)OCCO1 238111412 572937900 /nfs/dbraw/zinc/93/79/00/572937900.db2.gz NKVZBKXFUDESQT-JTQLQIEISA-N 0 0 198.262 1.921 10 30 ADEERN C=CCCN(C)C(=O)CC[C@H](C)O 308195220 572937921 /nfs/dbraw/zinc/93/79/21/572937921.db2.gz QMTTUMSKNXCFCQ-VIFPVBQESA-N 0 0 185.267 1.182 10 30 ADEERN C#CCN[C@](C#N)(CCC)C1CC1 308191061 572925938 /nfs/dbraw/zinc/92/59/38/572925938.db2.gz NSQKDNMDCSKJKX-NSHDSACASA-N 0 0 176.263 1.682 10 30 ADEERN C=CC[C@H](O)/C=C(\C)C[C@@H](O)C=C 308191524 572925956 /nfs/dbraw/zinc/92/59/56/572925956.db2.gz JXNAGVGEEGHSKB-WRSFFWLLSA-N 0 0 182.263 1.807 10 30 ADEERN CC(C)C(C(=O)NCC#N)C(C)C 308195005 572925962 /nfs/dbraw/zinc/92/59/62/572925962.db2.gz QJDQEMNKPHCLBW-UHFFFAOYSA-N 0 0 182.267 1.554 10 30 ADEERN C#CCN[C@@](C#N)(CCC)C1CC1 308191060 572925968 /nfs/dbraw/zinc/92/59/68/572925968.db2.gz NSQKDNMDCSKJKX-LLVKDONJSA-N 0 0 176.263 1.682 10 30 ADEERN C[C@@H]1C[C@@](C#N)(OCCCO)[C@@H]1C 308191094 572925984 /nfs/dbraw/zinc/92/59/84/572925984.db2.gz NXSMEEUHGVUFKF-BBBLOLIVSA-N 0 0 183.251 1.324 10 30 ADEERN C[C@@H]1C[C@](C#N)(OCCCO)[C@@H]1C 308191096 572925996 /nfs/dbraw/zinc/92/59/96/572925996.db2.gz NXSMEEUHGVUFKF-OPRDCNLKSA-N 0 0 183.251 1.324 10 30 ADEERN COC[C@@H](O)CC1(C#N)CCCC1 308191568 572926049 /nfs/dbraw/zinc/92/60/49/572926049.db2.gz OBHBDTUVGPFPMC-VIFPVBQESA-N 0 0 183.251 1.468 10 30 ADEERN C[C@H]1[C@H](C)C[C@]1(C#N)OCCCO 308191095 572926074 /nfs/dbraw/zinc/92/60/74/572926074.db2.gz NXSMEEUHGVUFKF-KXUCPTDWSA-N 0 0 183.251 1.324 10 30 ADEERN O=CCC[C@H](O)c1ccccc1F 308194931 572926115 /nfs/dbraw/zinc/92/61/15/572926115.db2.gz QEUXURLOYRTONM-JTQLQIEISA-N 0 0 182.194 1.838 10 30 ADEERN Cc1c[nH]cc1[C@H](N)CC#N 238444621 573574863 /nfs/dbraw/zinc/57/48/63/573574863.db2.gz GCMMTJWSGWRUHL-MRVPVSSYSA-N 0 0 149.197 1.237 10 30 ADEERN N#Cc1cc(C2CC2)ns1 259514391 573574892 /nfs/dbraw/zinc/57/48/92/573574892.db2.gz WKIPQNXYADTRCE-UHFFFAOYSA-N 0 0 150.206 1.892 10 30 ADEERN CC(C)(C=O)Oc1ccccc1C=O 238096917 572930994 /nfs/dbraw/zinc/93/09/94/572930994.db2.gz BNKGVYUBOUINJY-UHFFFAOYSA-N 0 0 192.214 1.855 10 30 ADEERN C=C[C@H](C)[C@H](O)C(=O)c1ccco1 308202896 572931001 /nfs/dbraw/zinc/93/10/01/572931001.db2.gz QYSMOPOOUCKRAS-CBAPKCEASA-N 0 0 180.203 1.645 10 30 ADEERN C=CC[C@H](O)[C@H]1CCC[C@@H](OC)O1 308202839 572931024 /nfs/dbraw/zinc/93/10/24/572931024.db2.gz FWKYLUOLCLSAIE-AEJSXWLSSA-N 0 0 186.251 1.465 10 30 ADEERN CN[C@@H](C#N)C1CCSCC1 259513957 573574901 /nfs/dbraw/zinc/57/49/01/573574901.db2.gz CIERGKXFSVTAEQ-QMMMGPOBSA-N 0 0 170.281 1.241 10 30 ADEERN C=CO[C@@H]1CCCO[C@H]1CCC=O 238103890 572933383 /nfs/dbraw/zinc/93/33/83/572933383.db2.gz NXAYWHFFPSMJBF-ZJUUUORDSA-N 0 0 184.235 1.673 10 30 ADEERN CC(=O)[C@](C)(C#N)C[C@H](O)C(C)C 308204359 572933384 /nfs/dbraw/zinc/93/33/84/572933384.db2.gz XLCPEONFJDKACU-UWVGGRQHSA-N 0 0 183.251 1.512 10 30 ADEERN C=CCO[C@@H](O)COC(C)(C)C 238113966 572937450 /nfs/dbraw/zinc/93/74/50/572937450.db2.gz KLWWSYAMSXHLEC-MRVPVSSYSA-N 0 0 174.240 1.323 10 30 ADEERN C=C(C)[C@H](CC=O)CCC(=O)CO 238111513 572937720 /nfs/dbraw/zinc/93/77/20/572937720.db2.gz SMXSHIIAZMJGAE-VIFPVBQESA-N 0 0 184.235 1.109 10 30 ADEERN CC(C)=CC(=O)C(C(N)=O)=C(C)C 238109851 572937777 /nfs/dbraw/zinc/93/77/77/572937777.db2.gz PMGVMQHLUPMSRN-UHFFFAOYSA-N 0 0 181.235 1.343 10 30 ADEERN COC[C@@H](C)NN=CC1(C)CCC1 308405747 573576681 /nfs/dbraw/zinc/57/66/81/573576681.db2.gz JMJZEEMPKZEZEC-SECBINFHSA-N 0 0 184.283 1.787 10 30 ADEERN C=NOCC(=O)c1ccccc1 238140307 572940173 /nfs/dbraw/zinc/94/01/73/572940173.db2.gz UFWZFVBBGMBTOJ-UHFFFAOYSA-N 0 0 163.176 1.502 10 30 ADEERN C=CCCC[C@H](O)c1cnn(C)n1 308196882 572940174 /nfs/dbraw/zinc/94/01/74/572940174.db2.gz RQQHTNRCESKRIJ-VIFPVBQESA-N 0 0 181.239 1.205 10 30 ADEERN CNN=Cc1ccc([C@@H]2C[C@@H]2C)o1 308197295 572940189 /nfs/dbraw/zinc/94/01/89/572940189.db2.gz UFWGJMSGCJHYBW-IONNQARKSA-N 0 0 178.235 1.956 10 30 ADEERN CC(C)=CC(=O)C=C(N)C(F)(F)F 238137401 572940221 /nfs/dbraw/zinc/94/02/21/572940221.db2.gz JRFHNHJNOSCGAB-QPJJXVBHSA-N 0 0 193.168 1.927 10 30 ADEERN C=CCCOc1ccnc(C#N)n1 308197137 572940231 /nfs/dbraw/zinc/94/02/31/572940231.db2.gz NHYFDHYXXATAMR-UHFFFAOYSA-N 0 0 175.191 1.303 10 30 ADEERN C=C(C)[C@@H](CC=C(C)C)[C@@H](O)CO 308196719 572940288 /nfs/dbraw/zinc/94/02/88/572940288.db2.gz NBXIVHGQQNONPJ-MNOVXSKESA-N 0 0 184.279 1.888 10 30 ADEERN 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CZAOWWZWCFJUTO-BQBZGAKWSA-N 0 0 181.239 1.603 10 30 ADEERN O=CCCCC[C@@H]1CCC(=O)N1 238609159 573014297 /nfs/dbraw/zinc/01/42/97/573014297.db2.gz MCRUDRUZCMUIBL-MRVPVSSYSA-N 0 0 169.224 1.024 10 30 ADEERN CC[C@@H]1CC(=O)N(CCC[C@H]2CO2)C1 308476282 573014316 /nfs/dbraw/zinc/01/43/16/573014316.db2.gz JRDPXHDBGKIYFU-ZJUUUORDSA-N 0 0 197.278 1.424 10 30 ADEERN COc1cccc([C@@H](C=O)OC)c1O 107186347 573014323 /nfs/dbraw/zinc/01/43/23/573014323.db2.gz SCBXHJDZTVZHGS-SECBINFHSA-N 0 0 196.202 1.287 10 30 ADEERN C=C[C@@H]1OC(C)(C)C[C@]1(C)C=O 238252395 573014355 /nfs/dbraw/zinc/01/43/55/573014355.db2.gz ZWLWOMCXHGKLKF-WCBMZHEXSA-N 0 0 168.236 1.945 10 30 ADEERN O=CC1(c2ncccc2[N+](=O)[O-])CC1 259594886 573014362 /nfs/dbraw/zinc/01/43/62/573014362.db2.gz POZUBJNKFHVQQF-UHFFFAOYSA-N 0 0 192.174 1.220 10 30 ADEERN C/C=N/[C@@H](NN)c1ccc(F)cc1 104560868 573014444 /nfs/dbraw/zinc/01/44/44/573014444.db2.gz FJFNRZJXCGRXRZ-IFMSJADXSA-N 0 0 181.214 1.378 10 30 ADEERN CCC[C@@H](O)C#C/C(C)=C/CO 238252441 573014445 /nfs/dbraw/zinc/01/44/45/573014445.db2.gz BDDVOLKBRNJAIX-TTZKWOQHSA-N 0 0 168.236 1.089 10 30 ADEERN CCC[C@@H](O)C#C/C=C/[C@@H](C)O 238253058 573014460 /nfs/dbraw/zinc/01/44/60/573014460.db2.gz RELZQQHLXWHBAY-RGGXIFFLSA-N 0 0 168.236 1.088 10 30 ADEERN CCC[C@@H](O)C#C[C@@](C)(O)C(C)C 238252892 573014505 /nfs/dbraw/zinc/01/45/05/573014505.db2.gz WHWCUGPORPCNIO-GHMZBOCLSA-N 0 0 184.279 1.558 10 30 ADEERN CC1=C2COCC=C2CC1=O 238253008 573014555 /nfs/dbraw/zinc/01/45/55/573014555.db2.gz HQFDMCRTFIJBOX-UHFFFAOYSA-N 0 0 150.177 1.232 10 30 ADEERN CCC[C@@H](O)C#C[C@](C)(O)C(C)C 238252939 573014605 /nfs/dbraw/zinc/01/46/05/573014605.db2.gz WHWCUGPORPCNIO-MNOVXSKESA-N 0 0 184.279 1.558 10 30 ADEERN C=C[C@H]1OCC2=C(C)C(=O)C[C@H]21 238253081 573014614 /nfs/dbraw/zinc/01/46/14/573014614.db2.gz CSXIMMIOBZEUSW-GMSGAONNSA-N 0 0 164.204 1.477 10 30 ADEERN O=C(CS)NCC1(C2CC2)CCC1 393655668 573014654 /nfs/dbraw/zinc/01/46/54/573014654.db2.gz LSWIMKCDDGXEBF-UHFFFAOYSA-N 0 0 199.319 1.613 10 30 ADEERN CCC[C@@H](O)C#C/C=C/[C@H](C)O 238253067 573015449 /nfs/dbraw/zinc/01/54/49/573015449.db2.gz RELZQQHLXWHBAY-JDWDQXLLSA-N 0 0 168.236 1.088 10 30 ADEERN COc1cc2c(cc1OC)[C@@H](C=O)C2 113600035 573015536 /nfs/dbraw/zinc/01/55/36/573015536.db2.gz LOLYILQTXGVBCK-MRVPVSSYSA-N 0 0 192.214 1.542 10 30 ADEERN C=C[C@@H](C)OC(=O)c1cnccn1 308224704 573015540 /nfs/dbraw/zinc/01/55/40/573015540.db2.gz DKPBUOQCARTUMF-SSDOTTSWSA-N 0 0 178.191 1.208 10 30 ADEERN C=C1C(=O)C[C@@H]2CCC(=O)C12 238253259 573015546 /nfs/dbraw/zinc/01/55/46/573015546.db2.gz ZLVNXWACYXMKTK-LURJTMIESA-N 0 0 150.177 1.255 10 30 ADEERN CC1=CC[C@H]([C@H](C)C=O)[C@@H]1C=O 238443793 573588241 /nfs/dbraw/zinc/58/82/41/573588241.db2.gz SSICLPRUDVLZGR-OPRDCNLKSA-N 0 0 166.220 1.603 10 30 ADEERN C[C@H](O[C@H](C)C#N)C(F)(F)F 85421978 573019360 /nfs/dbraw/zinc/01/93/60/573019360.db2.gz AKLNDKFXPNUYOT-UHNVWZDZSA-N 0 0 167.130 1.866 10 30 ADEERN C=C[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)C=C 308631670 573588260 /nfs/dbraw/zinc/58/82/60/573588260.db2.gz VKPPWDUPVJCGJO-YBXAARCKSA-N 0 0 198.306 1.989 10 30 ADEERN N#CC[C@@H]1CCc2c1nc[nH]c2=O 259595719 573019367 /nfs/dbraw/zinc/01/93/67/573019367.db2.gz GIXATJWDQSEVFL-LURJTMIESA-N 0 0 175.191 1.126 10 30 ADEERN C=C[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)C=C 308631666 573588270 /nfs/dbraw/zinc/58/82/70/573588270.db2.gz VKPPWDUPVJCGJO-IYKVGLELSA-N 0 0 198.306 1.989 10 30 ADEERN CCC[C@@](N)(C#N)C1CC1 104570973 573019923 /nfs/dbraw/zinc/01/99/23/573019923.db2.gz LAZDWTZKUYBDSM-MRVPVSSYSA-N 0 0 138.214 1.418 10 30 ADEERN CC(F)(F)CC(=O)OC(C)(C)C#N 308226709 573019972 /nfs/dbraw/zinc/01/99/72/573019972.db2.gz FAQHQIHMQWVPLR-UHFFFAOYSA-N 0 0 191.177 1.877 10 30 ADEERN N#C[C@@H]1C[C@@H](c2cncs2)CCN1 259595956 573019977 /nfs/dbraw/zinc/01/99/77/573019977.db2.gz FVAGNRLZPRWSKD-YUMQZZPRSA-N 0 0 193.275 1.502 10 30 ADEERN N#C[C@@H]1CC[C@H]2OCC[C@H]2C1 259518485 573591400 /nfs/dbraw/zinc/59/14/00/573591400.db2.gz CXIJEIPOPPEXCQ-HRDYMLBCSA-N 0 0 151.209 1.715 10 30 ADEERN CC1=C[C@H](O)[C@](C)(C=O)CC1 238254316 573024901 /nfs/dbraw/zinc/02/49/01/573024901.db2.gz OHBRZENPIYHNHX-IUCAKERBSA-N 0 0 154.209 1.293 10 30 ADEERN C[C@H](C#N)COC(=O)[C@H]1CC1(C)C 308229347 573024923 /nfs/dbraw/zinc/02/49/23/573024923.db2.gz FZGLVEHCRXEMHD-HTQZYQBOSA-N 0 0 181.235 1.735 10 30 ADEERN CCN(CC)c1cnc(C#N)o1 259311827 573020030 /nfs/dbraw/zinc/02/00/30/573020030.db2.gz JKORDUSQZQBBLG-UHFFFAOYSA-N 0 0 165.196 1.392 10 30 ADEERN C=C[C@H](C)OC(=O)C[C@@H]1CCCO1 308227922 573024957 /nfs/dbraw/zinc/02/49/57/573024957.db2.gz FNGXJEVTRVYKGX-IUCAKERBSA-N 0 0 184.235 1.673 10 30 ADEERN COc1ccc([C@H](C=O)OC)cc1O 107186360 573020045 /nfs/dbraw/zinc/02/00/45/573020045.db2.gz NCRPLEHBBIPAAE-JTQLQIEISA-N 0 0 196.202 1.287 10 30 ADEERN CC1=CC2=NOC(C)(C)[C@@H]2CC1=O 238257174 573020173 /nfs/dbraw/zinc/02/01/73/573020173.db2.gz YEBNVLCYBQLQLA-SSDOTTSWSA-N 0 0 179.219 1.687 10 30 ADEERN C#CC[C@H](NN)C(C1CC1)C1CC1 308226460 573020176 /nfs/dbraw/zinc/02/01/76/573020176.db2.gz QUYNYXXVLGZNST-JTQLQIEISA-N 0 0 178.279 1.278 10 30 ADEERN N#Cc1ncc(Cc2ccccn2)o1 259596125 573020180 /nfs/dbraw/zinc/02/01/80/573020180.db2.gz FBAYTBBZZYVRFM-UHFFFAOYSA-N 0 0 185.186 1.532 10 30 ADEERN C=C(C)[C@@H](C)OC(=O)[C@@H](CC)OC 308484129 573020230 /nfs/dbraw/zinc/02/02/30/573020230.db2.gz OHXDVNZKJUVUNW-RKDXNWHRSA-N 0 0 186.251 1.919 10 30 ADEERN N#C[C@@H]1CNCc2c1ccc1[nH]ccc21 259595925 573020233 /nfs/dbraw/zinc/02/02/33/573020233.db2.gz FUYXVUPASWPMPI-MRVPVSSYSA-N 0 0 197.241 1.878 10 30 ADEERN Cc1cc(N=[N+]=[N-])n[nH]1 75494767 573591357 /nfs/dbraw/zinc/59/13/57/573591357.db2.gz ASYITVIZQLPDSI-UHFFFAOYSA-N 0 0 123.119 1.660 10 30 ADEERN CCO[C@@H](C)n1cnc(CC#N)c1 215284503 573591358 /nfs/dbraw/zinc/59/13/58/573591358.db2.gz HVOWRSQCXAFPFX-QMMMGPOBSA-N 0 0 179.223 1.504 10 30 ADEERN N#CC[C@H](N)c1ccccc1N 104573681 573023604 /nfs/dbraw/zinc/02/36/04/573023604.db2.gz RVQFJKHEIIQPQY-VIFPVBQESA-N 0 0 161.208 1.182 10 30 ADEERN CC1=CC(=O)[C@@H]2CCCC[C@@H]2C1=O 238255238 573023628 /nfs/dbraw/zinc/02/36/28/573023628.db2.gz HUIUEYHHDZBRPP-BDAKNGLRSA-N 0 0 178.231 1.891 10 30 ADEERN N#CC[C@@H](N)c1cccc(CO)c1 104574350 573023656 /nfs/dbraw/zinc/02/36/56/573023656.db2.gz NXBVZZRSFQGIPZ-SNVBAGLBSA-N 0 0 176.219 1.092 10 30 ADEERN C=CCN(C)C(=O)[C@@]1(C)CCCS1 308483108 573023680 /nfs/dbraw/zinc/02/36/80/573023680.db2.gz OBRXFMLWVRYUCZ-SNVBAGLBSA-N 0 0 199.319 1.917 10 30 ADEERN C[C@@H]1CSCC1=NNC[C@H]1C[C@H]1C 308228594 573024657 /nfs/dbraw/zinc/02/46/57/573024657.db2.gz FSXNCHOCUGQKMP-IWSPIJDZSA-N 0 0 198.335 1.971 10 30 ADEERN C#CC[C@H](C)NCC(F)(F)C(F)F 308229899 573024707 /nfs/dbraw/zinc/02/47/07/573024707.db2.gz SKDKCKZEDMFYOL-LURJTMIESA-N 0 0 197.175 1.888 10 30 ADEERN C#C[C@H](CC(C)=O)OCC 238255325 573024736 /nfs/dbraw/zinc/02/47/36/573024736.db2.gz GFQHOUCCYQOELR-MRVPVSSYSA-N 0 0 140.182 1.004 10 30 ADEERN CC1(C)C[C@]2(C)C[C@H]1C(C=O)=C2O 238254245 573024778 /nfs/dbraw/zinc/02/47/78/573024778.db2.gz PQGVCLPSJMGDLV-FYBVGQRMSA-N 0 0 180.247 1.827 10 30 ADEERN C#Cc1ccc(NC2CC2)nc1 141739064 573024781 /nfs/dbraw/zinc/02/47/81/573024781.db2.gz UWCFBQJUXBFVSK-UHFFFAOYSA-N 0 0 158.204 1.637 10 30 ADEERN C#CCSCc1noc(CCC)n1 308228665 573024793 /nfs/dbraw/zinc/02/47/93/573024793.db2.gz NXZDBILVXAYYKD-UHFFFAOYSA-N 0 0 196.275 1.889 10 30 ADEERN C#CC[C@@H](NN)c1sccc1CC 126626653 573591387 /nfs/dbraw/zinc/59/13/87/573591387.db2.gz WHHASYAJEPEFSA-SECBINFHSA-N 0 0 194.303 1.838 10 30 ADEERN C[C@@H]1OCC[C@H](O)[C@@H]1CCC#N 259518348 573591421 /nfs/dbraw/zinc/59/14/21/573591421.db2.gz CWDAKOATASCAAQ-YIZRAAEISA-N 0 0 169.224 1.076 10 30 ADEERN C#CC[C@H]1CCC(OCC)=C[C@H]1O 238254736 573025051 /nfs/dbraw/zinc/02/50/51/573025051.db2.gz KEGMPIMGPSVFBE-GXSJLCMTSA-N 0 0 180.247 1.701 10 30 ADEERN N#C[C@H]1COc2ccccc2[C@@H]1O 60298007 573591429 /nfs/dbraw/zinc/59/14/29/573591429.db2.gz SHLANKBIRFOAIV-OIBJUYFYSA-N 0 0 175.187 1.252 10 30 ADEERN C#CCNC(=S)N[C@H]1C[C@H]1CCC 308227967 573025057 /nfs/dbraw/zinc/02/50/57/573025057.db2.gz NRCSOWCXYGHKRO-BDAKNGLRSA-N 0 0 196.319 1.272 10 30 ADEERN Cc1cc2ccccc2n1C[C@H](N)C#N 259596785 573025074 /nfs/dbraw/zinc/02/50/74/573025074.db2.gz ATKPTCKLBAPAIW-LLVKDONJSA-N 0 0 199.257 1.801 10 30 ADEERN C=CC(C)(C)[C@@H](O)C[C@@H](O)C(=C)C 308232346 573025106 /nfs/dbraw/zinc/02/51/06/573025106.db2.gz UCQPKPVGSQNCHV-ZJUUUORDSA-N 0 0 184.279 1.887 10 30 ADEERN C=C(Cl)CS 113803077 573026907 /nfs/dbraw/zinc/02/69/07/573026907.db2.gz XFPQSVAVAYJASO-UHFFFAOYSA-N 0 0 108.593 1.669 10 30 ADEERN CON=C1[C@@H]2CCO[C@H]2C12CCC2 308478796 573026975 /nfs/dbraw/zinc/02/69/75/573026975.db2.gz MRYVNVCRAHDKMZ-IONNQARKSA-N 0 0 181.235 1.578 10 30 ADEERN CCC[C@@H](O)C/C(C)=N/O 238254834 573027126 /nfs/dbraw/zinc/02/71/26/573027126.db2.gz QUKQESAUTZDAMK-UQBZRGDZSA-N 0 0 145.202 1.388 10 30 ADEERN C#C[C@H](CC)OC(=O)/C=C\C1CC1 308404508 573591469 /nfs/dbraw/zinc/59/14/69/573591469.db2.gz IVZKIOOKJSPSFD-GQYWMQPJSA-N 0 0 178.231 1.908 10 30 ADEERN C#C[C@H](O)/C(F)=C/C(F)(F)F 144498614 573591472 /nfs/dbraw/zinc/59/14/72/573591472.db2.gz NFUHOMGTPORCNY-XUELKZDXSA-N 0 0 168.089 1.396 10 30 ADEERN CCOC1=CC[C@H](C=O)CC1 238254495 573027218 /nfs/dbraw/zinc/02/72/18/573027218.db2.gz XEBOQXGOOSTWNO-QMMMGPOBSA-N 0 0 154.209 1.906 10 30 ADEERN CSC[C@@H](C)[C@H](C)C=O 113741199 573027251 /nfs/dbraw/zinc/02/72/51/573027251.db2.gz BELMEIIZMWSHCC-RNFRBKRXSA-N 0 0 146.255 1.821 10 30 ADEERN C#CC[C@@H](C)NCC(F)(F)C(F)F 308229906 573027254 /nfs/dbraw/zinc/02/72/54/573027254.db2.gz SKDKCKZEDMFYOL-ZCFIWIBFSA-N 0 0 197.175 1.888 10 30 ADEERN CON=C1[C@H]2CCO[C@@H]2C12CCC2 308478787 573027279 /nfs/dbraw/zinc/02/72/79/573027279.db2.gz MRYVNVCRAHDKMZ-APPZFPTMSA-N 0 0 181.235 1.578 10 30 ADEERN N#CC[C@@H](N)c1ccc(F)cc1N 104577032 573027326 /nfs/dbraw/zinc/02/73/26/573027326.db2.gz IBTJAJYYOPKZOU-MRVPVSSYSA-N 0 0 179.198 1.321 10 30 ADEERN C=C[C@H](O)[C@H](C=C)OC(=O)/C=C\C 308125935 573027427 /nfs/dbraw/zinc/02/74/27/573027427.db2.gz AKCQSKGFBVOPJQ-LSRCEVBISA-N 0 0 182.219 1.207 10 30 ADEERN CON=C1[C@H]2CCO[C@H]2C12CCC2 308478800 573027428 /nfs/dbraw/zinc/02/74/28/573027428.db2.gz MRYVNVCRAHDKMZ-VXNVDRBHSA-N 0 0 181.235 1.578 10 30 ADEERN CC/C=C\C(=O)N[C@@H](C#N)C1CC1 308229645 573027449 /nfs/dbraw/zinc/02/74/49/573027449.db2.gz OEJXZQONQKJPHZ-TYRPZCRBSA-N 0 0 178.235 1.371 10 30 ADEERN C[C@@H](C=O)OC(=O)c1ccccc1 78825927 573027532 /nfs/dbraw/zinc/02/75/32/573027532.db2.gz SWHRJUVDIWCBHN-QMMMGPOBSA-N 0 0 178.187 1.431 10 30 ADEERN COC(C)(C)CC[C@@]1(C#N)CCCN1 308477051 573027610 /nfs/dbraw/zinc/02/76/10/573027610.db2.gz FCGGFDREAJGMGR-LLVKDONJSA-N 0 0 196.294 1.837 10 30 ADEERN CC1(C)C(=NO)[C@@H]2[C@H]([C@@H]1O)C2(C)C 308228459 573027634 /nfs/dbraw/zinc/02/76/34/573027634.db2.gz RUABRXAFRWDQJP-BBVRLYRLSA-N 0 0 183.251 1.490 10 30 ADEERN C=C[C@H](O)[C@H]1C=CC[C@@H](OCC)O1 308232347 573028326 /nfs/dbraw/zinc/02/83/26/573028326.db2.gz UCQWUFLTJRILLI-AEJSXWLSSA-N 0 0 184.235 1.241 10 30 ADEERN COc1cccc2c1O[C@@H](CC#N)C2 259597396 573029960 /nfs/dbraw/zinc/02/99/60/573029960.db2.gz YZTIIDWFIRCGHO-VIFPVBQESA-N 0 0 189.214 1.912 10 30 ADEERN CCOC(=O)c1nccc(C#N)c1C 307004501 573028680 /nfs/dbraw/zinc/02/86/80/573028680.db2.gz JRDVNCIZMSDBFE-UHFFFAOYSA-N 0 0 190.202 1.438 10 30 ADEERN CCC[C@](C)(O)CCC=O 238256858 573028684 /nfs/dbraw/zinc/02/86/84/573028684.db2.gz QSXRDRDXTLAFNX-QMMMGPOBSA-N 0 0 144.214 1.517 10 30 ADEERN CSC[C@@H](C)[C@@H](C)C=O 113741195 573028721 /nfs/dbraw/zinc/02/87/21/573028721.db2.gz BELMEIIZMWSHCC-NKWVEPMBSA-N 0 0 146.255 1.821 10 30 ADEERN Cc1ccc([C@H](N)CC#N)c(N)c1 104580169 573028731 /nfs/dbraw/zinc/02/87/31/573028731.db2.gz JOBXJJGLWKXBDZ-SECBINFHSA-N 0 0 175.235 1.491 10 30 ADEERN N#CC[C@@H](N)c1cccc(N)c1 104579035 573028746 /nfs/dbraw/zinc/02/87/46/573028746.db2.gz GKKNPGRGYATMRN-SECBINFHSA-N 0 0 161.208 1.182 10 30 ADEERN Cc1ccc(OCC#N)c(C=O)n1 82424993 573028786 /nfs/dbraw/zinc/02/87/86/573028786.db2.gz ZKROGJIOSNKLJG-UHFFFAOYSA-N 0 0 176.175 1.105 10 30 ADEERN CC(=O)/C=C\Cl 113809023 573028810 /nfs/dbraw/zinc/02/88/10/573028810.db2.gz HTPABEPAZTWGPP-IHWYPQMZSA-N 0 0 104.536 1.328 10 30 ADEERN C#CCCNc1ncnc2ccncc12 308839971 573028834 /nfs/dbraw/zinc/02/88/34/573028834.db2.gz NBMZJUGTOGOANS-UHFFFAOYSA-N 0 0 198.229 1.460 10 30 ADEERN CCNC(=O)/N=C(\C)OCC 238256150 573028852 /nfs/dbraw/zinc/02/88/52/573028852.db2.gz WLHVSMUJVLJGQN-RMKNXTFCSA-N 0 0 158.201 1.171 10 30 ADEERN C=C(C[C@@H]1CCC[N@@H+](CC)C1)C(=O)[O-] 258230310 573028895 /nfs/dbraw/zinc/02/88/95/573028895.db2.gz PLOGXQNCPLXUCV-JTQLQIEISA-N 0 0 197.278 1.749 10 30 ADEERN Cc1c(-c2ncsn2)noc1C#N 259313550 573028911 /nfs/dbraw/zinc/02/89/11/573028911.db2.gz ANCSWRVNTDGAAG-UHFFFAOYSA-N 0 0 192.203 1.373 10 30 ADEERN CCC[C@](C)(O)C#CC[C@H](C)O 238256679 573028914 /nfs/dbraw/zinc/02/89/14/573028914.db2.gz SXHBNQCSVLSOBF-UWVGGRQHSA-N 0 0 170.252 1.312 10 30 ADEERN O=CCc1cccc2c1CCC(=O)N2 113810436 573028923 /nfs/dbraw/zinc/02/89/23/573028923.db2.gz RALBDEYJQYKWKN-UHFFFAOYSA-N 0 0 189.214 1.313 10 30 ADEERN Cc1cc(C)nc(N(C)[C@@H](C)C#N)n1 259597421 573028929 /nfs/dbraw/zinc/02/89/29/573028929.db2.gz ZAHVDFRWUIPVMC-VIFPVBQESA-N 0 0 190.250 1.442 10 30 ADEERN C/C=C/[C@@H](O)C#C[C@@](C)(O)CCC 238256714 573028935 /nfs/dbraw/zinc/02/89/35/573028935.db2.gz PCYQXIKHDCZCNL-MRUFAENASA-N 0 0 182.263 1.478 10 30 ADEERN Cc1cc(C)nc(N(C)[C@H](C)C#N)n1 259597420 573028977 /nfs/dbraw/zinc/02/89/77/573028977.db2.gz ZAHVDFRWUIPVMC-SECBINFHSA-N 0 0 190.250 1.442 10 30 ADEERN C=CCN(C1CC1)[C@H](C)C(=O)OC 308478773 573028994 /nfs/dbraw/zinc/02/89/94/573028994.db2.gz MRDXCXQMBDPMND-MRVPVSSYSA-N 0 0 183.251 1.198 10 30 ADEERN Cc1ccc([C@@H](N)CC#N)c(N)c1 104580172 573029034 /nfs/dbraw/zinc/02/90/34/573029034.db2.gz JOBXJJGLWKXBDZ-VIFPVBQESA-N 0 0 175.235 1.491 10 30 ADEERN C/C=C/C(=O)C(C)C 113768332 573029072 /nfs/dbraw/zinc/02/90/72/573029072.db2.gz QSACGCAUVMLJNS-SNAWJCMRSA-N 0 0 112.172 1.788 10 30 ADEERN Cc1cccc(C#N)c1NN(C)C 221095788 573029090 /nfs/dbraw/zinc/02/90/90/573029090.db2.gz CMESZLUQJANXGC-UHFFFAOYSA-N 0 0 175.235 1.755 10 30 ADEERN CCc1nc(C)c(C#N)n1CC 82404523 573029990 /nfs/dbraw/zinc/02/99/90/573029990.db2.gz AUHVAJXWOVIULM-UHFFFAOYSA-N 0 0 163.224 1.646 10 30 ADEERN COC(C)(C)C[C@@](C)(C#N)C(C)=O 393655485 573030055 /nfs/dbraw/zinc/03/00/55/573030055.db2.gz GFQWOXVUNRLNHM-JTQLQIEISA-N 0 0 183.251 1.920 10 30 ADEERN Cc1c(C#N)ccc(C(=O)[O-])c1C[NH3+] 307004503 573030056 /nfs/dbraw/zinc/03/00/56/573030056.db2.gz JRGBZQHXCSTRKT-UHFFFAOYSA-N 0 0 190.202 1.024 10 30 ADEERN C=C(C)CN(CC)C(=O)[C@@H](O)CC 308230295 573030107 /nfs/dbraw/zinc/03/01/07/573030107.db2.gz OLIWKQKUGNIQDA-VIFPVBQESA-N 0 0 185.267 1.182 10 30 ADEERN C[C@H](CC#N)NN1CCCCC1 113710329 573030127 /nfs/dbraw/zinc/03/01/27/573030127.db2.gz NPFFXNIKIUZCAV-SECBINFHSA-N 0 0 167.256 1.279 10 30 ADEERN CC1=CC(=O)[C@H]2C[C@@]12C 238256042 573030268 /nfs/dbraw/zinc/03/02/68/573030268.db2.gz ZJWDEESCQLWCBU-SVRRBLITSA-N 0 0 122.167 1.542 10 30 ADEERN Cc1ccncc1C[C@H](C)C=O 85442693 573030274 /nfs/dbraw/zinc/03/02/74/573030274.db2.gz WQNGQXGJDVXOKS-QMMMGPOBSA-N 0 0 163.220 1.768 10 30 ADEERN N#CC[C@H]([NH3+])c1ccccc1[S-] 104579531 573030279 /nfs/dbraw/zinc/03/02/79/573030279.db2.gz GMAQZGQQNNMRRL-QMMMGPOBSA-N 0 0 178.260 1.889 10 30 ADEERN CC1=C[C@](C)(CO)CCC1=O 238256483 573030294 /nfs/dbraw/zinc/03/02/94/573030294.db2.gz ZURWISUIFFXQLY-SECBINFHSA-N 0 0 154.209 1.294 10 30 ADEERN N#CC[C@@H](N)c1ccccc1CO 104578722 573030334 /nfs/dbraw/zinc/03/03/34/573030334.db2.gz VCERDCZEUHFYHT-SNVBAGLBSA-N 0 0 176.219 1.092 10 30 ADEERN N#C[C@H]1CC[C@@H](c2ccncc2)N1 259596990 573030371 /nfs/dbraw/zinc/03/03/71/573030371.db2.gz LVSSCDFTJGVESI-ZJUUUORDSA-N 0 0 173.219 1.398 10 30 ADEERN CC1(C)CN(c2cnccc2C#N)C1 307007892 573030412 /nfs/dbraw/zinc/03/04/12/573030412.db2.gz MAUAXDRCAWRNCC-UHFFFAOYSA-N 0 0 187.246 1.799 10 30 ADEERN CCCCc1oc(=O)ccc1O 238248138 573030413 /nfs/dbraw/zinc/03/04/13/573030413.db2.gz ISSWQCRDAAIEDL-MRVPVSSYSA-N 0 0 168.192 1.227 10 30 ADEERN C#CCCC1=C(CO)[C@@H](O)CC1(C)C 238248458 573031654 /nfs/dbraw/zinc/03/16/54/573031654.db2.gz WEELCLJYZNKSDF-NSHDSACASA-N 0 0 194.274 1.480 10 30 ADEERN C[C@@]12CCNC(=O)CC1=CC(=O)CC2 238443415 573592006 /nfs/dbraw/zinc/59/20/06/573592006.db2.gz KVITXIQZBKZOGG-LLVKDONJSA-N 0 0 193.246 1.192 10 30 ADEERN NC(F)(F)C(F)(F)C(F)(F)CF 113715705 573031669 /nfs/dbraw/zinc/03/16/69/573031669.db2.gz CGKLGCCQBLHDMM-UHFFFAOYSA-N 0 0 199.069 1.778 10 30 ADEERN C#CC(C)(C)N1C(=C)C(C)(C)NC1=O 238256271 573031674 /nfs/dbraw/zinc/03/16/74/573031674.db2.gz CJWLVXCGAUUWHX-UHFFFAOYSA-N 0 0 192.262 1.716 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)OC(C)(C)C 144493068 573592013 /nfs/dbraw/zinc/59/20/13/573592013.db2.gz GOPJCENSQSILMD-MRVPVSSYSA-N 0 0 183.251 1.875 10 30 ADEERN C=C[C@H]1OC(=O)c2c(O)cccc21 141801278 573031782 /nfs/dbraw/zinc/03/17/82/573031782.db2.gz SZQDQKZMLVXROI-MRVPVSSYSA-N 0 0 176.171 1.790 10 30 ADEERN C[C@]1(C#N)Cc2ccccc2NC1=O 238443027 573592016 /nfs/dbraw/zinc/59/20/16/573592016.db2.gz GNLVRPFQBYSKJC-LLVKDONJSA-N 0 0 186.214 1.711 10 30 ADEERN COc1cc(C)c(CC=O)cc1O 257835567 573592018 /nfs/dbraw/zinc/59/20/18/573592018.db2.gz LTGPHHNPIIWKRQ-UHFFFAOYSA-N 0 0 180.203 1.451 10 30 ADEERN CC1=C([C@@H]2C=CCC2)C(=O)C[C@@H]1O 238249733 573035111 /nfs/dbraw/zinc/03/51/11/573035111.db2.gz RNUBWTPBHAVMSM-BDAKNGLRSA-N 0 0 178.231 1.603 10 30 ADEERN CCCC=NNCC1CCOCC1 308235870 573035286 /nfs/dbraw/zinc/03/52/86/573035286.db2.gz QTYMSNVBWRYPJZ-UHFFFAOYSA-N 0 0 184.283 1.789 10 30 ADEERN CCCC(=O)C=C(C)N 104587836 573039468 /nfs/dbraw/zinc/03/94/68/573039468.db2.gz BGONXEWVJNGIOF-WAYWQWQTSA-N 0 0 127.187 1.218 10 30 ADEERN N#CC[C@@H]1CCc2n[nH]cc2C1 259599953 573039473 /nfs/dbraw/zinc/03/94/73/573039473.db2.gz CRONLJKSDRLUAC-ZETCQYMHSA-N 0 0 161.208 1.428 10 30 ADEERN CC1(C)CCCN(C[C@@H](N)C#N)CC1 83681048 573592071 /nfs/dbraw/zinc/59/20/71/573592071.db2.gz ROBPTNFVNNFXQJ-JTQLQIEISA-N 0 0 195.310 1.349 10 30 ADEERN CCO[C@@H]1CC(=O)C1=C(C)C 238262341 573040287 /nfs/dbraw/zinc/04/02/87/573040287.db2.gz TZAMDSWXFFEHKG-MRVPVSSYSA-N 0 0 154.209 1.701 10 30 ADEERN CCCO[C@H](C)[C@@H](C)C=O 238250435 573040364 /nfs/dbraw/zinc/04/03/64/573040364.db2.gz XAIWLYNAIPTVOV-JGVFFNPUSA-N 0 0 144.214 1.637 10 30 ADEERN C=CCSc1ccc(N)c(OC)n1 393539237 573592089 /nfs/dbraw/zinc/59/20/89/573592089.db2.gz QNLNSBITMKSKLY-UHFFFAOYSA-N 0 0 196.275 1.951 10 30 ADEERN C[C@@]1(CSc2ccccn2)CO1 85502040 573051783 /nfs/dbraw/zinc/05/17/83/573051783.db2.gz IYRMEEMIWHESBS-VIFPVBQESA-N 0 0 181.260 1.963 10 30 ADEERN Cc1nnc(SC[C@]2(C)CO2)n1C 85502177 573051889 /nfs/dbraw/zinc/05/18/89/573051889.db2.gz DIYFMZNXLAVUOW-QMMMGPOBSA-N 0 0 199.279 1.005 10 30 ADEERN CCOc1cc(C#N)cc([N+](=O)[O-])c1 238260400 573051905 /nfs/dbraw/zinc/05/19/05/573051905.db2.gz TULOCECAZCRREQ-UHFFFAOYSA-N 0 0 192.174 1.865 10 30 ADEERN CC(C)OC[C@@]1(C)CO1 85501713 573051931 /nfs/dbraw/zinc/05/19/31/573051931.db2.gz FCNZUXHMZNVUGG-ZETCQYMHSA-N 0 0 130.187 1.200 10 30 ADEERN C[C@H]1C[C@@H](C#N)[C@@H](C)CC1=O 238456010 573593884 /nfs/dbraw/zinc/59/38/84/573593884.db2.gz BQYOIEXOLASQNN-FXQIFTODSA-N 0 0 151.209 1.761 10 30 ADEERN Cc1ncncc1-c1ccnc(C#N)c1 259520814 573593892 /nfs/dbraw/zinc/59/38/92/573593892.db2.gz AXNGGROYVOMQSM-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN CCC(CC)C[C@@H](C#N)CO 128495836 573051041 /nfs/dbraw/zinc/05/10/41/573051041.db2.gz GPEQTVUHKHRTGE-VIFPVBQESA-N 0 0 155.241 1.945 10 30 ADEERN CC[C@@H](CCC#N)[C@@H](C)O 238260351 573051043 /nfs/dbraw/zinc/05/10/43/573051043.db2.gz MXJUKUSUBUGRQR-SFYZADRCSA-N 0 0 141.214 1.697 10 30 ADEERN Cn1cc(SC[C@@]2(C)CO2)cn1 85502129 573051264 /nfs/dbraw/zinc/05/12/64/573051264.db2.gz IYHQWKHNXFZGPK-MRVPVSSYSA-N 0 0 184.264 1.301 10 30 ADEERN CCO[C@@H]1C=CCC[C@@]1(C)C=O 238262152 573051277 /nfs/dbraw/zinc/05/12/77/573051277.db2.gz YWQNHADIGIHVBR-ZJUUUORDSA-N 0 0 168.236 1.947 10 30 ADEERN Cc1cc(SC[C@@]2(C)CO2)n(C)n1 85502140 573051295 /nfs/dbraw/zinc/05/12/95/573051295.db2.gz XJGTXORCXZRMTE-SECBINFHSA-N 0 0 198.291 1.610 10 30 ADEERN Cc1ccnc(SC[C@@]2(C)CO2)n1 85502136 573051299 /nfs/dbraw/zinc/05/12/99/573051299.db2.gz QRTWCSZLABUBSQ-SECBINFHSA-N 0 0 196.275 1.666 10 30 ADEERN CCC[C@H](O)C#CSCC 238259775 573051327 /nfs/dbraw/zinc/05/13/27/573051327.db2.gz CRAPKBSDBYNQMN-QMMMGPOBSA-N 0 0 158.266 1.861 10 30 ADEERN CC1=CC[C@H]([C@H]2CO2)[C@@H](C=O)C1 238260317 573051412 /nfs/dbraw/zinc/05/14/12/573051412.db2.gz BNECYCUIJLBNEX-KXUCPTDWSA-N 0 0 166.220 1.557 10 30 ADEERN CC(C)SC[C@@]1(C)CO1 85502114 573051417 /nfs/dbraw/zinc/05/14/17/573051417.db2.gz SHFWIBDEUPKLKH-SSDOTTSWSA-N 0 0 146.255 1.917 10 30 ADEERN Cn1ccnc1SC[C@@]1(C)CO1 85502007 573051590 /nfs/dbraw/zinc/05/15/90/573051590.db2.gz JLVUKUOOSPIJKT-MRVPVSSYSA-N 0 0 184.264 1.301 10 30 ADEERN CC[C@@H](CC=O)C(F)F 257933192 573051632 /nfs/dbraw/zinc/05/16/32/573051632.db2.gz AXWQCEKGXQADES-YFKPBYRVSA-N 0 0 136.141 1.867 10 30 ADEERN C=CC[C@H]1C(=O)C[C@H]1OCC 238262703 573051636 /nfs/dbraw/zinc/05/16/36/573051636.db2.gz TZQOGCQWRXZLDY-IONNQARKSA-N 0 0 154.209 1.557 10 30 ADEERN CCC[C@H](O)C#C[C@](C)(O)C(C)C 238259874 573051653 /nfs/dbraw/zinc/05/16/53/573051653.db2.gz WHWCUGPORPCNIO-QWRGUYRKSA-N 0 0 184.279 1.558 10 30 ADEERN C=C(C)CO[C@@H](C)C=O 143899830 573051657 /nfs/dbraw/zinc/05/16/57/573051657.db2.gz SKIOPJFXAPIPSM-ZETCQYMHSA-N 0 0 128.171 1.167 10 30 ADEERN CCSC[C@]1(C)CO1 85502069 573051664 /nfs/dbraw/zinc/05/16/64/573051664.db2.gz PUMQYVUOISIUBI-LURJTMIESA-N 0 0 132.228 1.528 10 30 ADEERN CC[C@@H](O)[C@@H](C)C1=CC(=O)C(C)(C)O1 238273886 573051762 /nfs/dbraw/zinc/05/17/62/573051762.db2.gz VPYAEAVOMLJIIP-HTQZYQBOSA-N 0 0 198.262 1.655 10 30 ADEERN C#CC[C@@H](C)NC(=O)CCSCC 308249995 573051766 /nfs/dbraw/zinc/05/17/66/573051766.db2.gz FBHCAABSYLRAHQ-SECBINFHSA-N 0 0 199.319 1.658 10 30 ADEERN CC[C@H](C)CN=Nc1nccn1C 308250164 573058308 /nfs/dbraw/zinc/05/83/08/573058308.db2.gz ARGIMORXPPIXOJ-QMMMGPOBSA-N 0 0 180.255 1.864 10 30 ADEERN CCS/C(C)=N/C(N)=S 238274295 573058402 /nfs/dbraw/zinc/05/84/02/573058402.db2.gz WYOOJDJIXXCWRL-QPJJXVBHSA-N 0 0 162.283 1.402 10 30 ADEERN C=CCN(CC)C(=O)N[C@@H]1C[C@@H]1C 308248685 573052143 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573195426 /nfs/dbraw/zinc/19/54/26/573195426.db2.gz WDAPHQYZRGOAJS-LLVKDONJSA-N 0 0 189.214 1.223 10 30 ADEERN Cn1ccc(Cc2cc(C#N)n[nH]2)c1 259368463 573195443 /nfs/dbraw/zinc/19/54/43/573195443.db2.gz DQMJABWAZDZOKH-UHFFFAOYSA-N 0 0 186.218 1.211 10 30 ADEERN CCCC[C@H](O)[C@@H](C)C#N 85891590 573195444 /nfs/dbraw/zinc/19/54/44/573195444.db2.gz ZFDABEYVCPXEFC-YUMQZZPRSA-N 0 0 141.214 1.697 10 30 ADEERN CCOC(=O)[C@@H]1O[C@@]1(C)C1CCC1 259366087 573195453 /nfs/dbraw/zinc/19/54/53/573195453.db2.gz QJTMGKPFJOPUMA-WPRPVWTQSA-N 0 0 184.235 1.507 10 30 ADEERN CCC[C@H](O)[C@]1(C#N)CCOC1 85890318 573195483 /nfs/dbraw/zinc/19/54/83/573195483.db2.gz HNKHIRXVEUMDQD-IUCAKERBSA-N 0 0 169.224 1.078 10 30 ADEERN CS(=O)(=O)[C@@H]1CCCC[C@@H]1C#N 82787619 573195505 /nfs/dbraw/zinc/19/55/05/573195505.db2.gz YEBKNSOLKFTAKS-HTQZYQBOSA-N 0 0 187.264 1.113 10 30 ADEERN CC[C@@H](C#N)[C@@](O)(CC)COC 85894209 573195506 /nfs/dbraw/zinc/19/55/06/573195506.db2.gz MZBTUFCGDQSJHM-DTWKUNHWSA-N 0 0 171.240 1.324 10 30 ADEERN C[C@@H](C#N)[C@]1(O)CCO[C@H](C)C1 85893214 573195514 /nfs/dbraw/zinc/19/55/14/573195514.db2.gz JSVYERVGWMPAIX-YIZRAAEISA-N 0 0 169.224 1.076 10 30 ADEERN CCCS(=O)(=O)[C@H](C)CC#N 82787487 573195519 /nfs/dbraw/zinc/19/55/19/573195519.db2.gz DYODPYPOUZEHPZ-SSDOTTSWSA-N 0 0 175.253 1.113 10 30 ADEERN CC[C@H](C)[S@](=O)[C@@H](C)CC#N 82788467 573195523 /nfs/dbraw/zinc/19/55/23/573195523.db2.gz SKTDVKYPDJSGKB-DKCNOQQISA-N 0 0 173.281 1.836 10 30 ADEERN CC[C@](C)(C#N)[C@H](C)O 85890992 573195527 /nfs/dbraw/zinc/19/55/27/573195527.db2.gz DLVUDMUXTIVDTO-NKWVEPMBSA-N 0 0 127.187 1.307 10 30 ADEERN CC[C@H](C#N)[C@@H](O)C1CCOCC1 85889925 573195540 /nfs/dbraw/zinc/19/55/40/573195540.db2.gz BKFHRKVRKDSOOY-PSASIEDQSA-N 0 0 183.251 1.324 10 30 ADEERN CC(C)C[C@H](O)[C@H](C)C#N 85890457 573195556 /nfs/dbraw/zinc/19/55/56/573195556.db2.gz OUTQNLNCZUIGSK-SFYZADRCSA-N 0 0 141.214 1.553 10 30 ADEERN N#CC[S@](=O)Cc1ccccc1 82788364 573195560 /nfs/dbraw/zinc/19/55/60/573195560.db2.gz LMZIQLPGCCVBAK-GFCCVEGCSA-N 0 0 179.244 1.459 10 30 ADEERN CC[C@H](O)[C@H](C#N)CC 85891377 573195562 /nfs/dbraw/zinc/19/55/62/573195562.db2.gz CWXQGJSIJMTPLV-BQBZGAKWSA-N 0 0 127.187 1.307 10 30 ADEERN CCC[C@H](O)C(C)(C)C#N 85890202 573195573 /nfs/dbraw/zinc/19/55/73/573195573.db2.gz NDOXSTRFCNXTED-ZETCQYMHSA-N 0 0 141.214 1.697 10 30 ADEERN C[C@H](C#N)[C@H](O)CC(C)(C)C 85892762 573195581 /nfs/dbraw/zinc/19/55/81/573195581.db2.gz XZKBGJDUOHYYMC-HTQZYQBOSA-N 0 0 155.241 1.943 10 30 ADEERN CC[C@@H](C#N)[C@]1(O)CCCOC1 85893870 573195603 /nfs/dbraw/zinc/19/56/03/573195603.db2.gz BPLXCIGNSRPZIY-IUCAKERBSA-N 0 0 169.224 1.078 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)c1ccncn1 85892944 573195615 /nfs/dbraw/zinc/19/56/15/573195615.db2.gz FFZOPCIPMSMAEI-NXEZZACHSA-N 0 0 191.234 1.450 10 30 ADEERN CC[C@H](C#N)[C@H](O)[C@@H]1CCCOC1 85890064 573195623 /nfs/dbraw/zinc/19/56/23/573195623.db2.gz JMGSGFOXXXJKOF-BBBLOLIVSA-N 0 0 183.251 1.324 10 30 ADEERN CCC[C@@H]1C[C@@](O)([C@@H](C)C#N)CCO1 85893459 573195633 /nfs/dbraw/zinc/19/56/33/573195633.db2.gz LEBQEEYRLJHPBP-HBNTYKKESA-N 0 0 197.278 1.856 10 30 ADEERN CC[C@@H](O)C(C)(C)C#N 85891318 573195640 /nfs/dbraw/zinc/19/56/40/573195640.db2.gz LDQMITPBMPAOOK-ZCFIWIBFSA-N 0 0 127.187 1.307 10 30 ADEERN C[C@@H](C#N)[C@@H](O)CC(C)(C)C 85892765 573195647 /nfs/dbraw/zinc/19/56/47/573195647.db2.gz XZKBGJDUOHYYMC-YUMQZZPRSA-N 0 0 155.241 1.943 10 30 ADEERN CC(C)(C)[C@H](O)C1(C#N)CCOCC1 85892418 573195656 /nfs/dbraw/zinc/19/56/56/573195656.db2.gz PVGDDOSDDCBJGS-VIFPVBQESA-N 0 0 197.278 1.714 10 30 ADEERN N#C[C@@]1([C@H](O)c2ccoc2)CCOC1 85889142 573195668 /nfs/dbraw/zinc/19/56/68/573195668.db2.gz BYUBLSVXYFNMPK-ZJUUUORDSA-N 0 0 193.202 1.243 10 30 ADEERN CC[C@H](O)C1(C#N)CCCC1 85891344 573195702 /nfs/dbraw/zinc/19/57/02/573195702.db2.gz IBGCHAVIBVKIGM-QMMMGPOBSA-N 0 0 153.225 1.841 10 30 ADEERN C[C@@H](O)[C@@]1(C#N)CCc2ccccc21 85891141 573195715 /nfs/dbraw/zinc/19/57/15/573195715.db2.gz MDWMQPZOHVUIIM-SKDRFNHKSA-N 0 0 187.242 1.775 10 30 ADEERN N#Cc1[nH]cc2c1NC[C@@H]1CCCN21 259361033 573195735 /nfs/dbraw/zinc/19/57/35/573195735.db2.gz NICYQAWXTMMBCP-ZETCQYMHSA-N 0 0 188.234 1.281 10 30 ADEERN C[C@@H](C#N)[C@@H](O)C1CCCC1 85889749 573195736 /nfs/dbraw/zinc/19/57/36/573195736.db2.gz TUGRPNIDSUSWEP-IONNQARKSA-N 0 0 153.225 1.697 10 30 ADEERN CC[C@H](C#N)[C@H](O)C1CCOCC1 85889913 573195741 /nfs/dbraw/zinc/19/57/41/573195741.db2.gz BKFHRKVRKDSOOY-SCZZXKLOSA-N 0 0 183.251 1.324 10 30 ADEERN CN(C)[C@@H](c1ccc[nH]1)C1(C#N)CC1 259366587 573195745 /nfs/dbraw/zinc/19/57/45/573195745.db2.gz GAYAAYIFCVMFPX-JTQLQIEISA-N 0 0 189.262 1.921 10 30 ADEERN C[C@H](O)C1(C#N)Cc2ccccc2C1 85890924 573195748 /nfs/dbraw/zinc/19/57/48/573195748.db2.gz RYKVVHFXQBPXCX-VIFPVBQESA-N 0 0 187.242 1.676 10 30 ADEERN CC(C)(C#N)[C@H](O)c1ccoc1 85889063 573195772 /nfs/dbraw/zinc/19/57/72/573195772.db2.gz RJWHIJAQTJJMPQ-MRVPVSSYSA-N 0 0 165.192 1.863 10 30 ADEERN CC[C@H](O)[C@@](C)(C#N)CC 85891305 573195777 /nfs/dbraw/zinc/19/57/77/573195777.db2.gz ABISKWLOCSKQOL-JGVFFNPUSA-N 0 0 141.214 1.697 10 30 ADEERN C[C@H](C#N)[C@H](O)C1CCCC1 85889746 573195783 /nfs/dbraw/zinc/19/57/83/573195783.db2.gz TUGRPNIDSUSWEP-APPZFPTMSA-N 0 0 153.225 1.697 10 30 ADEERN O=C(c1cc(F)ccc1F)[C@@H]1CO1 259366324 573195787 /nfs/dbraw/zinc/19/57/87/573195787.db2.gz WSZUJWHUTDYRLE-QMMMGPOBSA-N 0 0 184.141 1.546 10 30 ADEERN CC[C@@H](C#N)[C@H](O)CC 85891369 573195796 /nfs/dbraw/zinc/19/57/96/573195796.db2.gz CWXQGJSIJMTPLV-NKWVEPMBSA-N 0 0 127.187 1.307 10 30 ADEERN CC(C)C[C@H](O)[C@@]1(C#N)CCOC1 85890562 573195802 /nfs/dbraw/zinc/19/58/02/573195802.db2.gz SMAMQCBJYBIFGT-VHSXEESVSA-N 0 0 183.251 1.324 10 30 ADEERN CCC[C@@H](O)C1(C#N)CCOCC1 85890239 573195809 /nfs/dbraw/zinc/19/58/09/573195809.db2.gz CBLZYUGCXNEEQC-SECBINFHSA-N 0 0 183.251 1.468 10 30 ADEERN CC(C)C[C@H](O)C1(C#N)CCOCC1 85890472 573195823 /nfs/dbraw/zinc/19/58/23/573195823.db2.gz WJWOBPQGEQYDKM-JTQLQIEISA-N 0 0 197.278 1.714 10 30 ADEERN C[C@@H](C#N)[S@](=O)c1ccccc1 82788093 573195849 /nfs/dbraw/zinc/19/58/49/573195849.db2.gz JMVBLQITTINIDY-QPUJVOFHSA-N 0 0 179.244 1.706 10 30 ADEERN CCC[C@H](O)[C@@H](C#N)CC 85890254 573195853 /nfs/dbraw/zinc/19/58/53/573195853.db2.gz DZFXAWSSXLWGRW-SFYZADRCSA-N 0 0 141.214 1.697 10 30 ADEERN C[C@@H]1CC[C@](C#N)(CO)C1 85893123 573195873 /nfs/dbraw/zinc/19/58/73/573195873.db2.gz SZRDXMDBHOBVGE-SFYZADRCSA-N 0 0 139.198 1.309 10 30 ADEERN CC[C@](C)(C#N)[C@@H](C)O 85890977 573195880 /nfs/dbraw/zinc/19/58/80/573195880.db2.gz DLVUDMUXTIVDTO-RNFRBKRXSA-N 0 0 127.187 1.307 10 30 ADEERN C[C@@H](C#N)[C@@]1(O)CCOC(C)(C)C1 85893604 573195886 /nfs/dbraw/zinc/19/58/86/573195886.db2.gz CKXBWCYFXIXJJE-WCBMZHEXSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@@H](O)[C@@H](C#N)CC 85891373 573195894 /nfs/dbraw/zinc/19/58/94/573195894.db2.gz CWXQGJSIJMTPLV-RNFRBKRXSA-N 0 0 127.187 1.307 10 30 ADEERN CC[C@@H]1C[C@@](O)(C(C)(C)C#N)CCO1 85893344 573195903 /nfs/dbraw/zinc/19/59/03/573195903.db2.gz XNGBPPXITLOLHX-MWLCHTKSSA-N 0 0 197.278 1.856 10 30 ADEERN Cc1cc(CNO)cc(C#N)c1O 257966004 573195915 /nfs/dbraw/zinc/19/59/15/573195915.db2.gz HNBVGRWTRWBMMY-UHFFFAOYSA-N 0 0 178.191 1.051 10 30 ADEERN CC[C@]1(C)C[C@@](O)([C@@H](C)C#N)CCO1 85893676 573195924 /nfs/dbraw/zinc/19/59/24/573195924.db2.gz WBJLESFUYDOMRJ-HBNTYKKESA-N 0 0 197.278 1.856 10 30 ADEERN CCOC(=O)C1=C(C)C(=O)[C@H]1C 238302585 573195934 /nfs/dbraw/zinc/19/59/34/573195934.db2.gz HESVHVJKPHJYJE-YFKPBYRVSA-N 0 0 168.192 1.085 10 30 ADEERN C[C@@H]1CC[C@](C#N)([C@@H](C)O)C1 85891055 573195939 /nfs/dbraw/zinc/19/59/39/573195939.db2.gz YUELJHUKQOCTFG-HLTSFMKQSA-N 0 0 153.225 1.697 10 30 ADEERN C[C@H](O)[C@]1(C#N)CCc2ccccc21 85891128 573195944 /nfs/dbraw/zinc/19/59/44/573195944.db2.gz MDWMQPZOHVUIIM-JOYOIKCWSA-N 0 0 187.242 1.775 10 30 ADEERN CC[C@@](C)(C#N)[C@]1(O)CCCOC1 85893817 573195953 /nfs/dbraw/zinc/19/59/53/573195953.db2.gz YMJACSAIIRMUGJ-UWVGGRQHSA-N 0 0 183.251 1.468 10 30 ADEERN C[C@@H](O)[C@]1(C#N)CCc2ccccc21 85891132 573195979 /nfs/dbraw/zinc/19/59/79/573195979.db2.gz MDWMQPZOHVUIIM-BXKDBHETSA-N 0 0 187.242 1.775 10 30 ADEERN CCC(=O)C#CN1CCCCC1 259365990 573195980 /nfs/dbraw/zinc/19/59/80/573195980.db2.gz WPBFTZVYUXFELG-UHFFFAOYSA-N 0 0 165.236 1.412 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)[C@@H]1CCCOC1 85889976 573195984 /nfs/dbraw/zinc/19/59/84/573195984.db2.gz QYXLGZXMUACYLU-GMTAPVOTSA-N 0 0 197.278 1.714 10 30 ADEERN CC[C@@](C)(C#N)[C@@H](O)C1CCOCC1 85889870 573195994 /nfs/dbraw/zinc/19/59/94/573195994.db2.gz QYWSBZDXDCOLMP-QWRGUYRKSA-N 0 0 197.278 1.714 10 30 ADEERN N#C[C@@]1([C@@H](O)C2CCCC2)CCOC1 85889826 573196011 /nfs/dbraw/zinc/19/60/11/573196011.db2.gz SKAVSKLZTSHBAH-QWRGUYRKSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@H]1CCC[C@](C#N)(CO)C1 85893059 573196018 /nfs/dbraw/zinc/19/60/18/573196018.db2.gz DDJUZGCHJCTCCD-IUCAKERBSA-N 0 0 153.225 1.699 10 30 ADEERN C[C@H](O)C1(C#N)CCCC1 85890996 573196041 /nfs/dbraw/zinc/19/60/41/573196041.db2.gz CXCQJXBBHRAYNU-ZETCQYMHSA-N 0 0 139.198 1.451 10 30 ADEERN C[C@H](C#N)[S@](=O)c1ccccc1 82788094 573196048 /nfs/dbraw/zinc/19/60/48/573196048.db2.gz JMVBLQITTINIDY-PRHODGIISA-N 0 0 179.244 1.706 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)C(C)(C)C 85892452 573196062 /nfs/dbraw/zinc/19/60/62/573196062.db2.gz DUHXRCOUOXGUOG-JGVFFNPUSA-N 0 0 155.241 1.943 10 30 ADEERN CC(C)(C)C[C@H](O)[C@@]1(C#N)CCOC1 85892835 573196074 /nfs/dbraw/zinc/19/60/74/573196074.db2.gz CVCHRRHJBNYASO-GXSJLCMTSA-N 0 0 197.278 1.714 10 30 ADEERN C[C@@H](C#N)[C@H](O)C1CCCC1 85889741 573196085 /nfs/dbraw/zinc/19/60/85/573196085.db2.gz TUGRPNIDSUSWEP-CBAPKCEASA-N 0 0 153.225 1.697 10 30 ADEERN CC(C)(C#N)[C@H](O)[C@@H]1CCCOC1 85889988 573196104 /nfs/dbraw/zinc/19/61/04/573196104.db2.gz UGZRUOOWGFUFRK-RKDXNWHRSA-N 0 0 183.251 1.324 10 30 ADEERN CCOC(=O)C1=C(C)CCC1=O 238302621 573196110 /nfs/dbraw/zinc/19/61/10/573196110.db2.gz ZUZYPDPTBNVQMM-UHFFFAOYSA-N 0 0 168.192 1.229 10 30 ADEERN CC(C)C[C@@H](O)[C@@]1(C#N)CCOC1 85890567 573196114 /nfs/dbraw/zinc/19/61/14/573196114.db2.gz SMAMQCBJYBIFGT-NXEZZACHSA-N 0 0 183.251 1.324 10 30 ADEERN CC[C@H](O)C#Cc1ccc(F)cc1 238302804 573196118 /nfs/dbraw/zinc/19/61/18/573196118.db2.gz KHSSUGXKSBFLNA-NSHDSACASA-N 0 0 178.206 1.948 10 30 ADEERN CCS(=O)(=O)[C@@H]1CCC[C@@H]1C#N 82787392 573196136 /nfs/dbraw/zinc/19/61/36/573196136.db2.gz GAEIUVYNJUMQDB-HTQZYQBOSA-N 0 0 187.264 1.113 10 30 ADEERN CC[C@@H](C#N)[C@@]1(O)CCO[C@H](CC)C1 85893382 573196148 /nfs/dbraw/zinc/19/61/48/573196148.db2.gz YGNFRTPLCSTYNR-HBNTYKKESA-N 0 0 197.278 1.856 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)C1CCOCC1 85889867 573196187 /nfs/dbraw/zinc/19/61/87/573196187.db2.gz QYWSBZDXDCOLMP-GHMZBOCLSA-N 0 0 197.278 1.714 10 30 ADEERN O[C@@H](CS)c1ccccc1F 257971996 573212489 /nfs/dbraw/zinc/21/24/89/573212489.db2.gz BYTNURFVAMNSRU-QMMMGPOBSA-N 0 0 172.224 1.789 10 30 ADEERN Cc1ccc(N(CC#N)C(C)C)nn1 259376477 573212494 /nfs/dbraw/zinc/21/24/94/573212494.db2.gz JNUYYKSMWPPUQE-UHFFFAOYSA-N 0 0 190.250 1.523 10 30 ADEERN CNC=C1C=C(C)C=CC1=O 104710578 573211701 /nfs/dbraw/zinc/21/17/01/573211701.db2.gz RVXGAWRRQZLHLC-VURMDHGXSA-N 0 0 149.193 1.175 10 30 ADEERN Cc1cccc2c1C[C@H](C=O)N2C 257971293 573211764 /nfs/dbraw/zinc/21/17/64/573211764.db2.gz AAYBECXQTKPRMJ-SECBINFHSA-N 0 0 175.231 1.555 10 30 ADEERN C=CCOCCNC(=O)/C(C)=C\C 308309147 573211795 /nfs/dbraw/zinc/21/17/95/573211795.db2.gz QBWJCGFFENBKMG-UITAMQMPSA-N 0 0 183.251 1.271 10 30 ADEERN C#C[C@H](C)Oc1nc(C)nc(N)c1C 235534357 573211802 /nfs/dbraw/zinc/21/18/02/573211802.db2.gz TWYGCACCPSIOIV-LURJTMIESA-N 0 0 191.234 1.076 10 30 ADEERN CN[C@@H](C#N)[C@H](F)c1ccccc1 238313725 573211803 /nfs/dbraw/zinc/21/18/03/573211803.db2.gz SKCXSDCOJMJPEP-VHSXEESVSA-N 0 0 178.210 1.809 10 30 ADEERN C#CC[NH2+][C@](C)(CCC=C)C(=O)[O-] 132107077 573211826 /nfs/dbraw/zinc/21/18/26/573211826.db2.gz VVRQENQYMXEGHV-SNVBAGLBSA-N 0 0 181.235 1.019 10 30 ADEERN C#CCCC/C=C/C=C/CO 238630092 573211848 /nfs/dbraw/zinc/21/18/48/573211848.db2.gz IRTJMTKZGDMRED-BLHCBFLLSA-N 0 0 150.221 1.895 10 30 ADEERN N#Cc1c(O)c[nH]c1-c1cc[nH]c1 259376508 573211964 /nfs/dbraw/zinc/21/19/64/573211964.db2.gz HRLCLFIWJLXHKK-UHFFFAOYSA-N 0 0 173.175 1.587 10 30 ADEERN CC(=O)[C@H](C)[C@H](C)CC=O 115692463 573211974 /nfs/dbraw/zinc/21/19/74/573211974.db2.gz MVWODSBYNAHSCJ-RNFRBKRXSA-N 0 0 142.198 1.437 10 30 ADEERN Cc1cn(C)nc1-c1cc[nH]c1C#N 259603634 573212000 /nfs/dbraw/zinc/21/20/00/573212000.db2.gz FJYIQHXHCKASCU-UHFFFAOYSA-N 0 0 186.218 1.595 10 30 ADEERN COc1c(O)cc([C@@H](C)O)cc1C#N 257971158 573212011 /nfs/dbraw/zinc/21/20/11/573212011.db2.gz CXHIEHDVECSSJU-ZCFIWIBFSA-N 0 0 193.202 1.326 10 30 ADEERN CC(=O)[C@@H](C)[C@@H](C)CC=O 115692466 573212025 /nfs/dbraw/zinc/21/20/25/573212025.db2.gz MVWODSBYNAHSCJ-BQBZGAKWSA-N 0 0 142.198 1.437 10 30 ADEERN CC(=O)CC[C@H](C)CC=O 115693131 573212060 /nfs/dbraw/zinc/21/20/60/573212060.db2.gz XXMZWYJISVJDBF-ZETCQYMHSA-N 0 0 142.198 1.581 10 30 ADEERN CC(=O)[C@H](C)[C@@H](C)[C@@H](C)C=O 115693319 573212067 /nfs/dbraw/zinc/21/20/67/573212067.db2.gz FWGKUUKPXPIESJ-BIIVOSGPSA-N 0 0 156.225 1.683 10 30 ADEERN 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/nfs/dbraw/zinc/21/24/58/573212458.db2.gz LOLFCZCXWUALTI-VIFPVBQESA-N 0 0 195.266 1.340 10 30 ADEERN COc1cc(F)c(O)c(C#N)c1OC 257972892 573215573 /nfs/dbraw/zinc/21/55/73/573215573.db2.gz DBOBLZBVSVEGNE-UHFFFAOYSA-N 0 0 197.165 1.420 10 30 ADEERN ClNC1=NCCCCC1 104725893 573215608 /nfs/dbraw/zinc/21/56/08/573215608.db2.gz WXDPCOPBYXFHDI-UHFFFAOYSA-N 0 0 146.621 1.702 10 30 ADEERN CN(C)C(=O)N1CCCC[C@@H]1C#N 85956401 573215633 /nfs/dbraw/zinc/21/56/33/573215633.db2.gz DOMFUPUBGIEMSN-MRVPVSSYSA-N 0 0 181.239 1.046 10 30 ADEERN C=CCCC(C)(C)OC(=O)COC 308319688 573214913 /nfs/dbraw/zinc/21/49/13/573214913.db2.gz ZORJVHUCOWNUIP-UHFFFAOYSA-N 0 0 186.251 1.921 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)N1CCCCC1 85962268 573214916 /nfs/dbraw/zinc/21/49/16/573214916.db2.gz NAEOKWKNAPPUEH-VIFPVBQESA-N 0 0 195.266 1.436 10 30 ADEERN CC1([C@@H](C#N)NCCCO)CCC1 686127947 573214925 /nfs/dbraw/zinc/21/49/25/573214925.db2.gz GVUMGLPSUBOYEP-SECBINFHSA-N 0 0 182.267 1.041 10 30 ADEERN C=CCOC(=O)O/C=C/C=C/CO 238630256 573214926 /nfs/dbraw/zinc/21/49/26/573214926.db2.gz KKQYBQUSKJNXRX-SALQQRKASA-N 0 0 184.191 1.388 10 30 ADEERN CCc1nc2c(n1C)C[C@H](C=O)CC2 238307483 573214932 /nfs/dbraw/zinc/21/49/32/573214932.db2.gz CABHDFXZXYCLMN-MRVPVSSYSA-N 0 0 192.262 1.286 10 30 ADEERN C=CC[N@H+](Cc1cnc(N)o1)C(C)C 308517842 573214977 /nfs/dbraw/zinc/21/49/77/573214977.db2.gz NMVQMUGGRZNOOX-UHFFFAOYSA-N 0 0 195.266 1.653 10 30 ADEERN C#C[C@H](C)NC(=O)NO[C@@H](C)CC 308316482 573214987 /nfs/dbraw/zinc/21/49/87/573214987.db2.gz VWJWAVUHGYEWHC-YUMQZZPRSA-N 0 0 184.239 1.037 10 30 ADEERN C[C@H](CC#N)N(C)C(=O)N1CCCC1 85960768 573214994 /nfs/dbraw/zinc/21/49/94/573214994.db2.gz JUXZIGWJSCNADL-SECBINFHSA-N 0 0 195.266 1.436 10 30 ADEERN C[C@@H](C#N)NC(=O)N1CCCCCC1 85963930 573215011 /nfs/dbraw/zinc/21/50/11/573215011.db2.gz IYOAWRLLVPHHPF-VIFPVBQESA-N 0 0 195.266 1.484 10 30 ADEERN C[C@H](C#N)N(C)C(=O)N1CCCC1 85960741 573215023 /nfs/dbraw/zinc/21/50/23/573215023.db2.gz PGCKQQYENAGHNG-MRVPVSSYSA-N 0 0 181.239 1.046 10 30 ADEERN CC[C@H](C#N)NC(=O)N1CCCC1 85960711 573215028 /nfs/dbraw/zinc/21/50/28/573215028.db2.gz HOGUKABRMKZDKD-MRVPVSSYSA-N 0 0 181.239 1.094 10 30 ADEERN CCN(C)C(=O)N1CCC[C@@H]1C#N 85966295 573215090 /nfs/dbraw/zinc/21/50/90/573215090.db2.gz OBZUPJBGODMTQJ-MRVPVSSYSA-N 0 0 181.239 1.046 10 30 ADEERN COC(=O)NC[C@@H](S)C(C)C 238313560 573215098 /nfs/dbraw/zinc/21/50/98/573215098.db2.gz TVMIAPXXKYDJDF-ZCFIWIBFSA-N 0 0 177.269 1.297 10 30 ADEERN CN(C)C(=O)N1CCCC[C@H]1C#N 85956402 573215132 /nfs/dbraw/zinc/21/51/32/573215132.db2.gz DOMFUPUBGIEMSN-QMMMGPOBSA-N 0 0 181.239 1.046 10 30 ADEERN O=C1COc2cc(CS)ccc2N1 259377818 573215137 /nfs/dbraw/zinc/21/51/37/573215137.db2.gz GQBWPZMOXBYHHE-UHFFFAOYSA-N 0 0 195.243 1.447 10 30 ADEERN C#C[C@H](C)Oc1c(C#N)c(C)nn1C 235541061 573215199 /nfs/dbraw/zinc/21/51/99/573215199.db2.gz UYCVGIULSSYMQO-ZETCQYMHSA-N 0 0 189.218 1.001 10 30 ADEERN C[C@@H](C#N)OC1CCC(CO)CC1 235544223 573215223 /nfs/dbraw/zinc/21/52/23/573215223.db2.gz UYYQWETXHIZMAI-IDKOKCKLSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@H](CO)/N=C/C(F)(F)F 238306796 573215225 /nfs/dbraw/zinc/21/52/25/573215225.db2.gz OCTZPLFWEIBGOE-POVNWIDQSA-N 0 0 169.146 1.390 10 30 ADEERN C#C[C@@H](C)NC(=O)NO[C@H](C)CC 308316479 573215236 /nfs/dbraw/zinc/21/52/36/573215236.db2.gz VWJWAVUHGYEWHC-HTQZYQBOSA-N 0 0 184.239 1.037 10 30 ADEERN N#C[C@H]1CCCN1C(=O)N1CCCC1 85960771 573215307 /nfs/dbraw/zinc/21/53/07/573215307.db2.gz WYOUGIOIUUKVDC-SECBINFHSA-N 0 0 193.250 1.190 10 30 ADEERN Cc1cc(C)cc(NCC=O)c1 258587446 573215308 /nfs/dbraw/zinc/21/53/08/573215308.db2.gz FYJLPWRHUQWBAY-UHFFFAOYSA-N 0 0 163.220 1.914 10 30 ADEERN C[C@@H]1CCCN(C(=O)N(C)CC#N)C1 85966178 573215339 /nfs/dbraw/zinc/21/53/39/573215339.db2.gz BJOVCLQHHCWWMP-SECBINFHSA-N 0 0 195.266 1.294 10 30 ADEERN CN(CC#N)C(=O)N1CCCCCC1 85963934 573215356 /nfs/dbraw/zinc/21/53/56/573215356.db2.gz REIZCVBHUZFAIR-UHFFFAOYSA-N 0 0 195.266 1.438 10 30 ADEERN N#Cc1ccnn1[C@H]1CC[C@H](F)C1 221278553 573215377 /nfs/dbraw/zinc/21/53/77/573215377.db2.gz CEOQTFFLHPOZFL-YUMQZZPRSA-N 0 0 179.198 1.818 10 30 ADEERN CC1(C)C[C@]1(C)[C@@H](O)CC#N 642876499 573215409 /nfs/dbraw/zinc/21/54/09/573215409.db2.gz JQTPXAXBVRBZHF-IONNQARKSA-N 0 0 153.225 1.697 10 30 ADEERN C=CCOC(=O)CC1(C#N)CC1 393493749 573215461 /nfs/dbraw/zinc/21/54/61/573215461.db2.gz WJFIXWCWMPLTIM-UHFFFAOYSA-N 0 0 165.192 1.409 10 30 ADEERN CC(C)[C@@H](C)/C=N/O 115794603 573215514 /nfs/dbraw/zinc/21/55/14/573215514.db2.gz BMHIVRGZCIEOJQ-PDKRUMACSA-N 0 0 115.176 1.739 10 30 ADEERN CC[C@](C)(C#N)NC(=O)N1CCCC1 85960724 573215531 /nfs/dbraw/zinc/21/55/31/573215531.db2.gz AMESBRUKPLHSLM-SNVBAGLBSA-N 0 0 195.266 1.484 10 30 ADEERN C#CCN[C@](C)(CCC=C)C(=O)OC 132107510 573215539 /nfs/dbraw/zinc/21/55/39/573215539.db2.gz GBKHYFOGRUGKRE-LLVKDONJSA-N 0 0 195.262 1.107 10 30 ADEERN N#C[C@H](NC(=O)N1CCCC1)C1CC1 85960785 573215544 /nfs/dbraw/zinc/21/55/44/573215544.db2.gz MEUATWLAVQWVKV-VIFPVBQESA-N 0 0 193.250 1.094 10 30 ADEERN CCNc1ncc(C#N)s1 259036685 573217453 /nfs/dbraw/zinc/21/74/53/573217453.db2.gz ULTRSZMKOWGOBD-UHFFFAOYSA-N 0 0 153.210 1.447 10 30 ADEERN Cc1nc(C#N)c(-c2cnc(C)o2)[nH]1 77596155 573216702 /nfs/dbraw/zinc/21/67/02/573216702.db2.gz NUGITQMDCWKAMZ-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN N#Cc1ccc(NCS)cc1 258586125 573216741 /nfs/dbraw/zinc/21/67/41/573216741.db2.gz FRUDQMORNUJFAA-UHFFFAOYSA-N 0 0 164.233 1.857 10 30 ADEERN N#CC[C@@H]1CCSC[C@H]1O 258588792 573217503 /nfs/dbraw/zinc/21/75/03/573217503.db2.gz TUBDEAVKCKXVCU-RNFRBKRXSA-N 0 0 157.238 1.014 10 30 ADEERN N#Cc1ccnn1[C@H]1CCC[C@H]1F 221278424 573216832 /nfs/dbraw/zinc/21/68/32/573216832.db2.gz WOICFEDHCJEJMA-BDAKNGLRSA-N 0 0 179.198 1.818 10 30 ADEERN CC[C@H](C)C1O[C@H](C)C(=O)C1=O 238308413 573216839 /nfs/dbraw/zinc/21/68/39/573216839.db2.gz GRCKGPPUXMJUGR-NTSWFWBYSA-N 0 0 170.208 1.790 10 30 ADEERN CCC[C@H](C)n1ccnc1/C(N)=N/O 233343616 573216928 /nfs/dbraw/zinc/21/69/28/573216928.db2.gz IMUGPRCYSNMHKB-ZETCQYMHSA-N 0 0 196.254 1.339 10 30 ADEERN C=CC[C@@H](CCc1cccnc1)NN 129136776 573216946 /nfs/dbraw/zinc/21/69/46/573216946.db2.gz AUHJWULXBBVQOL-NSHDSACASA-N 0 0 191.278 1.422 10 30 ADEERN C#CC(C)(C)[NH2+]C/C=C\C(=O)OCC 308317076 573216971 /nfs/dbraw/zinc/21/69/71/573216971.db2.gz HHAPCILQLOIZBI-FPLPWBNLSA-N 0 0 195.262 1.107 10 30 ADEERN COc1ccc(F)cc1[C@H](N)C=O 259376992 573216999 /nfs/dbraw/zinc/21/69/99/573216999.db2.gz MZFNHLPIIYRNKN-MRVPVSSYSA-N 0 0 183.182 1.033 10 30 ADEERN CCc1ccccc1C#CC[N+](=O)[O-] 238308938 573217025 /nfs/dbraw/zinc/21/70/25/573217025.db2.gz RJZBSWRPHPQVOG-UHFFFAOYSA-N 0 0 189.214 1.877 10 30 ADEERN N#Cc1ccnn1[C@H]1CC[C@@H](F)C1 221278648 573217046 /nfs/dbraw/zinc/21/70/46/573217046.db2.gz CEOQTFFLHPOZFL-SFYZADRCSA-N 0 0 179.198 1.818 10 30 ADEERN N#Cc1ccnn1[C@@H]1CCC[C@H]1F 221278370 573217071 /nfs/dbraw/zinc/21/70/71/573217071.db2.gz WOICFEDHCJEJMA-RKDXNWHRSA-N 0 0 179.198 1.818 10 30 ADEERN N#Cc1ccnn1[C@@H]1CCC[C@@H]1F 221278259 573217124 /nfs/dbraw/zinc/21/71/24/573217124.db2.gz WOICFEDHCJEJMA-DTWKUNHWSA-N 0 0 179.198 1.818 10 30 ADEERN N#Cc1cnn([C@@H]2CC[C@@H](F)C2)c1 221279090 573217139 /nfs/dbraw/zinc/21/71/39/573217139.db2.gz CPUJGHLSJSDGLM-RKDXNWHRSA-N 0 0 179.198 1.818 10 30 ADEERN Cc1ccc(N(C)/C=N/O)cc1 238308732 573217147 /nfs/dbraw/zinc/21/71/47/573217147.db2.gz ANZXVDIZXXBWSB-JXMROGBWSA-N 0 0 164.208 1.849 10 30 ADEERN O=C[C@@H]1CSc2ccc(O)cc21 257974320 573217176 /nfs/dbraw/zinc/21/71/76/573217176.db2.gz GSILGKXTNGYSFQ-ZCFIWIBFSA-N 0 0 180.228 1.780 10 30 ADEERN Cc1nc(C#N)c(-c2cc(C)on2)[nH]1 77595795 573217232 /nfs/dbraw/zinc/21/72/32/573217232.db2.gz JYYUSABKPSAASS-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN CNC(=O)[C@@H](C)/N=C(\C)C(C)(C)C 238307909 573217288 /nfs/dbraw/zinc/21/72/88/573217288.db2.gz BEBLMQVIKUYYOP-MEEZGBQKSA-N 0 0 184.283 1.628 10 30 ADEERN C=CC[C@@H]1CC[C@H](CC)C(=O)N1 238307779 573217348 /nfs/dbraw/zinc/21/73/48/573217348.db2.gz LARUBTGACJTKJP-DTWKUNHWSA-N 0 0 167.252 1.867 10 30 ADEERN CCOCc1ccc(C=NOC)o1 308319218 573223238 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ADEERN C/C(=N/O)c1ccsc1 105425905 573263176 /nfs/dbraw/zinc/26/31/76/573263176.db2.gz KXCHBSNEAXRGCM-ALCCZGGFSA-N 0 0 141.195 1.946 10 30 ADEERN C=C[C@](C)(CO)Cc1nccn1C 689841392 573262390 /nfs/dbraw/zinc/26/23/90/573262390.db2.gz CXTOHMKYQLDRQB-JTQLQIEISA-N 0 0 180.251 1.147 10 30 ADEERN C=CCCC(=O)O[C@@H](C#N)C1CC1 308332537 573262422 /nfs/dbraw/zinc/26/24/22/573262422.db2.gz LMMWMXJPGBITTD-VIFPVBQESA-N 0 0 179.219 1.798 10 30 ADEERN OC[C@H](CS)[C@@H]1CCSC1 258263590 573262436 /nfs/dbraw/zinc/26/24/36/573262436.db2.gz UEOAWGKHDGBUQL-RNFRBKRXSA-N 0 0 178.322 1.278 10 30 ADEERN CCN1c2cccc(F)c2C[C@H]1C=O 258262898 573262453 /nfs/dbraw/zinc/26/24/53/573262453.db2.gz SBHRDDXVPNBDBB-QMMMGPOBSA-N 0 0 193.221 1.776 10 30 ADEERN C=C(C)CNN=Cc1ccncc1 308332555 573262454 /nfs/dbraw/zinc/26/24/54/573262454.db2.gz LNRKQWFRFXIADS-UHFFFAOYSA-N 0 0 175.235 1.581 10 30 ADEERN O=C1/C(=N\O)Cc2ccc(F)cc21 105436575 573262471 /nfs/dbraw/zinc/26/24/71/573262471.db2.gz UZVJETVLZNUWJH-FLIBITNWSA-N 0 0 179.150 1.395 10 30 ADEERN C=C(CC=O)c1ccccn1 258264412 573262492 /nfs/dbraw/zinc/26/24/92/573262492.db2.gz RKDCDHDATWDOCK-UHFFFAOYSA-N 0 0 147.177 1.684 10 30 ADEERN O=CCCc1ccc(O)cc1C=O 257982662 573262501 /nfs/dbraw/zinc/26/25/01/573262501.db2.gz JTWRGGNAQSDTLQ-UHFFFAOYSA-N 0 0 178.187 1.336 10 30 ADEERN COCC1=CC(=O)CCCCO1 238326870 573262508 /nfs/dbraw/zinc/26/25/08/573262508.db2.gz SPKQYZFRUMPYFT-UHFFFAOYSA-N 0 0 170.208 1.286 10 30 ADEERN CNc1cc(C)c(C#N)c(C#N)n1 238326444 573262517 /nfs/dbraw/zinc/26/25/17/573262517.db2.gz SBUZDXZOJWMHOP-UHFFFAOYSA-N 0 0 172.191 1.175 10 30 ADEERN CCc1coc2c1C(=O)C(=O)C=C2 238326047 573262523 /nfs/dbraw/zinc/26/25/23/573262523.db2.gz PEQQAADSPBELLG-UHFFFAOYSA-N 0 0 176.171 1.621 10 30 ADEERN C[C@@H]1CCn2cnc(CS)c2C1 258264630 573262526 /nfs/dbraw/zinc/26/25/26/573262526.db2.gz MNCZMUQLWXCPII-SSDOTTSWSA-N 0 0 182.292 1.895 10 30 ADEERN C#C[C@H](C)NC(=O)[C@H](C)[C@H](C)C=C 308332146 573262596 /nfs/dbraw/zinc/26/25/96/573262596.db2.gz LHQBUNHICMKWQS-KXUCPTDWSA-N 0 0 179.263 1.583 10 30 ADEERN CCCCC(=O)C(C#N)=C(O)CC 308332932 573262606 /nfs/dbraw/zinc/26/26/06/573262606.db2.gz JRTVGXNQBQBWPI-MRVPVSSYSA-N 0 0 181.235 1.865 10 30 ADEERN OC[C@@H](CS)[C@@H]1CCSC1 258263592 573262644 /nfs/dbraw/zinc/26/26/44/573262644.db2.gz UEOAWGKHDGBUQL-RQJHMYQMSA-N 0 0 178.322 1.278 10 30 ADEERN C/N=C\N(C)C(=O)Nc1ccccc1 308331786 573262691 /nfs/dbraw/zinc/26/26/91/573262691.db2.gz CLDSPLKMDFKPFN-FLIBITNWSA-N 0 0 191.234 1.808 10 30 ADEERN O=CC[C@@H]1CNc2cccc(O)c21 258261711 573262701 /nfs/dbraw/zinc/26/27/01/573262701.db2.gz YLWAMEVIIWGDLO-SSDOTTSWSA-N 0 0 177.203 1.490 10 30 ADEERN C=CCCCNc1c(N)c(C)nn1C 308531885 573262766 /nfs/dbraw/zinc/26/27/66/573262766.db2.gz KIDKPNHLTGHETQ-UHFFFAOYSA-N 0 0 194.282 1.689 10 30 ADEERN SCCc1nc(-c2ccc[nH]2)c[nH]1 259059373 573262790 /nfs/dbraw/zinc/26/27/90/573262790.db2.gz JMJXCXHANVZRHA-UHFFFAOYSA-N 0 0 193.275 1.877 10 30 ADEERN Cc1cc([C@H](C)O)cc(C#N)c1O 257982837 573262804 /nfs/dbraw/zinc/26/28/04/573262804.db2.gz JXHKCDDMTKXZCP-ZETCQYMHSA-N 0 0 177.203 1.626 10 30 ADEERN Cc1ccc([C@H](CO)CS)o1 258261877 573262807 /nfs/dbraw/zinc/26/28/07/573262807.db2.gz UBIKVCCTXWNGJY-SSDOTTSWSA-N 0 0 172.249 1.594 10 30 ADEERN C=C(CCO)CC1CCOCC1 258262342 573262813 /nfs/dbraw/zinc/26/28/13/573262813.db2.gz RIASJXGECDLPJB-UHFFFAOYSA-N 0 0 170.252 1.742 10 30 ADEERN COC(=O)OC1=C(C)CCC1=O 238326045 573262945 /nfs/dbraw/zinc/26/29/45/573262945.db2.gz NHLZLLIVNVWBEX-UHFFFAOYSA-N 0 0 170.164 1.406 10 30 ADEERN COC[C@H]1CC[C@@H](C#N)C1 257984619 573262948 /nfs/dbraw/zinc/26/29/48/573262948.db2.gz BGLQTFGHICNRKM-SFYZADRCSA-N 0 0 139.198 1.573 10 30 ADEERN CC[C@H](C#N)NCC1(C(F)F)CC1 308332909 573262954 /nfs/dbraw/zinc/26/29/54/573262954.db2.gz JRPSGPCXPSYXPD-SSDOTTSWSA-N 0 0 188.221 1.923 10 30 ADEERN CCCC(=O)CN(C)C[C@@H](C)C#N 50184333 573263042 /nfs/dbraw/zinc/26/30/42/573263042.db2.gz XVBKWCCUPBJKFI-VIFPVBQESA-N 0 0 182.267 1.447 10 30 ADEERN CC(=O)c1cccc([C@@H]2CO2)c1 116359867 573263053 /nfs/dbraw/zinc/26/30/53/573263053.db2.gz QNQHSOOYWKGPIZ-JTQLQIEISA-N 0 0 162.188 1.961 10 30 ADEERN C=CCCCC(=O)N(C)[C@@H](C)CO 308332154 573263060 /nfs/dbraw/zinc/26/30/60/573263060.db2.gz LIDJIRWUSVWOII-VIFPVBQESA-N 0 0 185.267 1.182 10 30 ADEERN CO[C@]1(C)CCC[C@@H](C=O)O1 223633876 573263073 /nfs/dbraw/zinc/26/30/73/573263073.db2.gz CMEGXVZJJUMTKL-YUMQZZPRSA-N 0 0 158.197 1.117 10 30 ADEERN C=CC[C@H](C)[C@H](NN)[C@H]1CCO[C@@H]1C 715756401 573278039 /nfs/dbraw/zinc/27/80/39/573278039.db2.gz ITDVDMBRYVOCAE-VLEAKVRGSA-N 0 0 198.310 1.456 10 30 ADEERN C#CCNc1nccc2c1ncn2C 236098127 573277359 /nfs/dbraw/zinc/27/73/59/573277359.db2.gz GHNRTBZRPGQGIK-UHFFFAOYSA-N 0 0 186.218 1.013 10 30 ADEERN C=C(CO)[C@@H](C)[C@H](O)c1ccccc1 238435306 573277470 /nfs/dbraw/zinc/27/74/70/573277470.db2.gz VIJFXUXKPNKQLB-PWSUYJOCSA-N 0 0 192.258 1.905 10 30 ADEERN C=CC[C@H](C)[C@@H](NN)[C@H]1CCCCO1 715754605 573277534 /nfs/dbraw/zinc/27/75/34/573277534.db2.gz GAHPRDYPBOJLIT-HBNTYKKESA-N 0 0 198.310 1.600 10 30 ADEERN CCc1ccnc(C2(C#N)CC2)n1 259065545 573277557 /nfs/dbraw/zinc/27/75/57/573277557.db2.gz KLTPJGRQMTZMRX-UHFFFAOYSA-N 0 0 173.219 1.594 10 30 ADEERN N#Cc1ccc(-c2ccc[nH]2)nc1C=O 74240520 573277649 /nfs/dbraw/zinc/27/76/49/573277649.db2.gz NAMSCVALBWRIHI-UHFFFAOYSA-N 0 0 197.197 1.761 10 30 ADEERN C#CC[C@H](CC)NC(=O)[C@@H]1CCCO1 126035244 573277712 /nfs/dbraw/zinc/27/77/12/573277712.db2.gz ZWYMMKVAFAGQGV-UWVGGRQHSA-N 0 0 195.262 1.084 10 30 ADEERN C[C@@H](O)Cc1ccccc1CCC=O 259399557 573277780 /nfs/dbraw/zinc/27/77/80/573277780.db2.gz JCDOPVKSEPGKOG-SNVBAGLBSA-N 0 0 192.258 1.741 10 30 ADEERN C=CC[C@H](C)[C@H](NN)[C@H]1CCCCO1 715754595 573277803 /nfs/dbraw/zinc/27/78/03/573277803.db2.gz GAHPRDYPBOJLIT-AXFHLTTASA-N 0 0 198.310 1.600 10 30 ADEERN Cc1cccc(NC2(C#N)CNC2)c1 86161315 573277819 /nfs/dbraw/zinc/27/78/19/573277819.db2.gz YTPPDPASRSGBFN-UHFFFAOYSA-N 0 0 187.246 1.273 10 30 ADEERN C#Cc1cc(Cl)ncc1C(=O)OC 238330829 573277823 /nfs/dbraw/zinc/27/78/23/573277823.db2.gz PDJLZRPCCSYUOU-UHFFFAOYSA-N 0 0 195.605 1.503 10 30 ADEERN C[C@@H](CO)NN=C[C@@H](C)C(C)(C)C 308339941 573277870 /nfs/dbraw/zinc/27/78/70/573277870.db2.gz QKSOHTTXDVAKBP-BDAKNGLRSA-N 0 0 186.299 1.625 10 30 ADEERN C#C[C@@H](NN)[C@@H](OC)C1CCCCC1 126041606 573277915 /nfs/dbraw/zinc/27/79/15/573277915.db2.gz QWXQPZSHGGTRQJ-MNOVXSKESA-N 0 0 196.294 1.047 10 30 ADEERN N#C[C@@H](c1ccncn1)c1ccc[nH]1 259064748 573277922 /nfs/dbraw/zinc/27/79/22/573277922.db2.gz HGKHHFHFXOPENE-MRVPVSSYSA-N 0 0 184.202 1.460 10 30 ADEERN C=CC[N@H+]1CCC[C@H](C(=O)[O-])C1(C)C 259399962 573277928 /nfs/dbraw/zinc/27/79/28/573277928.db2.gz MFAZGZDUUCRJBE-SECBINFHSA-N 0 0 197.278 1.748 10 30 ADEERN C#C[C@H](NN)[C@H](OC)C1CCCCC1 126042247 573278003 /nfs/dbraw/zinc/27/80/03/573278003.db2.gz QWXQPZSHGGTRQJ-WDEREUQCSA-N 0 0 196.294 1.047 10 30 ADEERN CCCc1ncc(CC=O)o1 258277131 573290168 /nfs/dbraw/zinc/29/01/68/573290168.db2.gz YFXGUVFUDUDAIO-UHFFFAOYSA-N 0 0 153.181 1.369 10 30 ADEERN CO/C=C1/Sc2cc[nH]c2C1=O 238334602 573290215 /nfs/dbraw/zinc/29/02/15/573290215.db2.gz UYMOVGCBHKENTK-GQCTYLIASA-N 0 0 181.216 1.791 10 30 ADEERN C=CC[C@@H](C)[C@H](NN)c1csnn1 715757825 573290221 /nfs/dbraw/zinc/29/02/21/573290221.db2.gz LLOABCNGNKWXPC-SVRRBLITSA-N 0 0 198.295 1.255 10 30 ADEERN N#Cc1nccc2c1CCC2 258490420 573289600 /nfs/dbraw/zinc/28/96/00/573289600.db2.gz KDHAZSDZNYZOOZ-UHFFFAOYSA-N 0 0 144.177 1.442 10 30 ADEERN C[C@@H]1C[C@@](Br)(C#N)CO1 401955800 573289616 /nfs/dbraw/zinc/28/96/16/573289616.db2.gz ZJJHGLBGEVCSFU-PHDIDXHHSA-N 0 0 190.040 1.452 10 30 ADEERN CC[C@@H](C)CNc1cc(C#N)ncn1 306500398 573289643 /nfs/dbraw/zinc/28/96/43/573289643.db2.gz XUYOLWZCYNZTPA-MRVPVSSYSA-N 0 0 190.250 1.806 10 30 ADEERN C=CC[C@H](C)[C@@H](NN)[C@@H](OC)C1CC1 715757834 573289660 /nfs/dbraw/zinc/28/96/60/573289660.db2.gz LNFBWNPZNKNJFM-GDPRMGEGSA-N 0 0 198.310 1.456 10 30 ADEERN C=C(C)C[C@H](NN)[C@@H]1CO[C@@H](C)C1 217331244 573289671 /nfs/dbraw/zinc/28/96/71/573289671.db2.gz ZURGIJTWNNTSKP-GUBZILKMSA-N 0 0 184.283 1.210 10 30 ADEERN CCC[C@@](C#N)(NCCCO)C1CC1 308541200 573289696 /nfs/dbraw/zinc/28/96/96/573289696.db2.gz MTAHPURXCXRQPY-NSHDSACASA-N 0 0 196.294 1.431 10 30 ADEERN COc1ccccc1-n1cncc1C#N 259404512 573289772 /nfs/dbraw/zinc/28/97/72/573289772.db2.gz QZCOOWARPCTGAB-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN O=CC/C=C\[C@H]1CCCCO1 258281773 573289845 /nfs/dbraw/zinc/28/98/45/573289845.db2.gz SQBRJHYHFMZRKS-RKANRPJGSA-N 0 0 154.209 1.701 10 30 ADEERN OC[C@@H](CS)C1CCCC1 258490489 573289853 /nfs/dbraw/zinc/28/98/53/573289853.db2.gz ZIBLGCWCQRMCBU-QMMMGPOBSA-N 0 0 160.282 1.715 10 30 ADEERN CC(C)[C@H]1CNc2oc(C#N)cc2O1 259605167 573289943 /nfs/dbraw/zinc/28/99/43/573289943.db2.gz AMHIVIFMOQMYKU-SECBINFHSA-N 0 0 192.218 1.980 10 30 ADEERN C=CC[C@H](C)[C@@H](NN)c1csnn1 715757820 573290140 /nfs/dbraw/zinc/29/01/40/573290140.db2.gz LLOABCNGNKWXPC-POYBYMJQSA-N 0 0 198.295 1.255 10 30 ADEERN CC[C@@H](C=O)OC(C)(C)C 77868930 573290144 /nfs/dbraw/zinc/29/01/44/573290144.db2.gz VHAITBYNJXBPRS-ZETCQYMHSA-N 0 0 144.214 1.779 10 30 ADEERN N#CCc1ccc2c(c1O)CCC2 258000816 573312353 /nfs/dbraw/zinc/31/23/53/573312353.db2.gz LTHOTNZFRVSYHR-UHFFFAOYSA-N 0 0 173.215 1.947 10 30 ADEERN C#Cc1cc(C)cnc1[N+](=O)[O-] 209759467 573312403 /nfs/dbraw/zinc/31/24/03/573312403.db2.gz QZPLJECQVTZLGM-UHFFFAOYSA-N 0 0 162.148 1.280 10 30 ADEERN N#Cc1c(F)c(O)cc2c1OCO2 258001027 573312487 /nfs/dbraw/zinc/31/24/87/573312487.db2.gz LXLBHMVUWXSJIV-UHFFFAOYSA-N 0 0 181.122 1.132 10 30 ADEERN O=CC/C=C\C[NH+]1CCCCC1 258253003 573311783 /nfs/dbraw/zinc/31/17/83/573311783.db2.gz QRVPEEVJJLADHY-DJWKRKHSSA-N 0 0 167.252 1.618 10 30 ADEERN CO[C@H]1CCC=CC(=O)C1 238345042 573311826 /nfs/dbraw/zinc/31/18/26/573311826.db2.gz HCUYLQAOEJYTAA-QMMMGPOBSA-N 0 0 140.182 1.311 10 30 ADEERN O=C1CCCCCN1CCC[C@@H]1CO1 308545820 573311932 /nfs/dbraw/zinc/31/19/32/573311932.db2.gz VMPQEJXFVJJFTJ-SNVBAGLBSA-N 0 0 197.278 1.568 10 30 ADEERN C#Cc1cc([N+](=O)[O-])c(C)cn1 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C#C[C@H](C)[C@@H](O)CCCCC(=O)OC 308579116 573417663 /nfs/dbraw/zinc/41/76/63/573417663.db2.gz IYIBGEXGUQGGNB-UWVGGRQHSA-N 0 0 198.262 1.350 10 30 ADEERN CO[C@@]12C=C[C@@H]1C(C)=CC2=O 238383969 573417664 /nfs/dbraw/zinc/41/76/64/573417664.db2.gz OQLHSFLQDRCSCS-APPZFPTMSA-N 0 0 150.177 1.087 10 30 ADEERN C=C[C@](C)(O)c1ccoc1 124314005 573417864 /nfs/dbraw/zinc/41/78/64/573417864.db2.gz MGWLPHIENSDWNA-QMMMGPOBSA-N 0 0 138.166 1.673 10 30 ADEERN C=CC[C@@H](CC=O)SC 238384797 573417892 /nfs/dbraw/zinc/41/78/92/573417892.db2.gz TWNRDYQPOUGSMB-ZETCQYMHSA-N 0 0 144.239 1.883 10 30 ADEERN C[C@H]1OCC[C@@]1(C)NC1=CC(=O)CC1 235593567 573417924 /nfs/dbraw/zinc/41/79/24/573417924.db2.gz KGEOGHPYPPIUPW-LDYMZIIASA-N 0 0 195.262 1.390 10 30 ADEERN CCOC(=O)[C@@H](C#N)CCSC 129974199 573417931 /nfs/dbraw/zinc/41/79/31/573417931.db2.gz BTPXXOOHDAFFJQ-SSDOTTSWSA-N 0 0 187.264 1.442 10 30 ADEERN COc1ccc(CCC#CCO)cc1 238383365 573417959 /nfs/dbraw/zinc/41/79/59/573417959.db2.gz LRZPFVIDLBZUIR-UHFFFAOYSA-N 0 0 190.242 1.624 10 30 ADEERN C=C[C@@H](CC)OC(=O)C1=COCC1 308388166 573417984 /nfs/dbraw/zinc/41/79/84/573417984.db2.gz YHBGZAKMMRHSQK-VIFPVBQESA-N 0 0 182.219 1.798 10 30 ADEERN N#CC(=O)Nc1ccc2c(c1)CCC2 258647126 573417987 /nfs/dbraw/zinc/41/79/87/573417987.db2.gz GUPUDUJYJJKVOV-UHFFFAOYSA-N 0 0 186.214 1.637 10 30 ADEERN C=C(CC=O)C[C@H]1CCCO1 258026369 573422016 /nfs/dbraw/zinc/42/20/16/573422016.db2.gz BUOIWOAJMMRZJN-SECBINFHSA-N 0 0 154.209 1.701 10 30 ADEERN CCn1cccc1/C=N/O 83141832 573422047 /nfs/dbraw/zinc/42/20/47/573422047.db2.gz LMTKSXRABGZWIC-SOFGYWHQSA-N 0 0 138.170 1.316 10 30 ADEERN C=C(C)[C@H]1CCC(=O)[C@H](OC)C1 211750664 573422096 /nfs/dbraw/zinc/42/20/96/573422096.db2.gz QJSJWVBGSBXGRP-WCBMZHEXSA-N 0 0 168.236 1.947 10 30 ADEERN Cn1cccc1C=NNCC1CC1 308381759 573421414 /nfs/dbraw/zinc/42/14/14/573421414.db2.gz QTKLUCRQCGYOFC-UHFFFAOYSA-N 0 0 177.251 1.359 10 30 ADEERN N#Cc1cc(N)ccc1[N+](=O)[O-] 83141691 573421585 /nfs/dbraw/zinc/42/15/85/573421585.db2.gz GMBUMPQPCQSHHG-UHFFFAOYSA-N 0 0 163.136 1.049 10 30 ADEERN C[C@@H]1CCC2=C(CCN2C)C1=O 238399474 573421613 /nfs/dbraw/zinc/42/16/13/573421613.db2.gz PSZXTGMJUQNDQP-SSDOTTSWSA-N 0 0 165.236 1.575 10 30 ADEERN N#C[C@@H]1Cc2c(N)ccc(F)c2S1 259444987 573421636 /nfs/dbraw/zinc/42/16/36/573421636.db2.gz NJNAXMQHUASEBH-YFKPBYRVSA-N 0 0 194.234 1.948 10 30 ADEERN C=C(C)[C@@H]1CCC(=O)[C@@H](OC)C1 211750749 573421666 /nfs/dbraw/zinc/42/16/66/573421666.db2.gz QJSJWVBGSBXGRP-SCZZXKLOSA-N 0 0 168.236 1.947 10 30 ADEERN N#Cc1cc(-c2cscn2)no1 259444837 573421739 /nfs/dbraw/zinc/42/17/39/573421739.db2.gz KJCPZPPFSHMCNO-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN C#CCC[C@@H](NN)c1scnc1C 133674176 573421746 /nfs/dbraw/zinc/42/17/46/573421746.db2.gz SHGLXWVGPIXPBN-MRVPVSSYSA-N 0 0 195.291 1.369 10 30 ADEERN O=CCCc1ccc2ncoc2c1 258026681 573421766 /nfs/dbraw/zinc/42/17/66/573421766.db2.gz OPOVKPTZDIDDNH-UHFFFAOYSA-N 0 0 175.187 1.959 10 30 ADEERN C=C(C)[C@@H]1CCC(=O)[C@H](OC)C1 211750583 573421786 /nfs/dbraw/zinc/42/17/86/573421786.db2.gz QJSJWVBGSBXGRP-PSASIEDQSA-N 0 0 168.236 1.947 10 30 ADEERN C#CCC[C@@H](NN)C1(C)CCCC1 133676324 573421976 /nfs/dbraw/zinc/42/19/76/573421976.db2.gz LOYZVCUOYHNSGW-SNVBAGLBSA-N 0 0 180.295 1.812 10 30 ADEERN N#CCc1ccc(NC=O)cc1 83145295 573427056 /nfs/dbraw/zinc/42/70/56/573427056.db2.gz VECNACKOBCHSLC-UHFFFAOYSA-N 0 0 160.176 1.321 10 30 ADEERN N#Cc1nc(Cc2ccccc2)c[nH]1 144189357 573426322 /nfs/dbraw/zinc/42/63/22/573426322.db2.gz RGILFJHIKHWVRL-UHFFFAOYSA-N 0 0 183.214 1.872 10 30 ADEERN CCN(CCC#N)Cc1ccc[nH]1 308388998 573426334 /nfs/dbraw/zinc/42/63/34/573426334.db2.gz YRXLYEUTVXDCOB-UHFFFAOYSA-N 0 0 177.251 1.750 10 30 ADEERN C=CCC(=O)OCc1cc(C)on1 308389100 573426368 /nfs/dbraw/zinc/42/63/68/573426368.db2.gz WZPUZAWTOWBWCW-UHFFFAOYSA-N 0 0 181.191 1.602 10 30 ADEERN C#CCC[C@@H](NN)c1cncc(C)c1 133740714 573426400 /nfs/dbraw/zinc/42/64/00/573426400.db2.gz ABNQTNMUHPKBRX-LLVKDONJSA-N 0 0 189.262 1.308 10 30 ADEERN O=C1Nc2ccccc2/C1=C/C=NO 308389761 573426408 /nfs/dbraw/zinc/42/64/08/573426408.db2.gz IGMLVVNAQGCGFT-KDFTVALBSA-N 0 0 188.186 1.482 10 30 ADEERN N#CCCc1ccc2c(n1)NCCC2 144142456 573426428 /nfs/dbraw/zinc/42/64/28/573426428.db2.gz ISESRWKWLPANIL-UHFFFAOYSA-N 0 0 187.246 1.896 10 30 ADEERN C#CCC[C@H](COC(C)(C)C)NN 133765553 573426507 /nfs/dbraw/zinc/42/65/07/573426507.db2.gz DNDUJSSYFAPLSL-SECBINFHSA-N 0 0 184.283 1.047 10 30 ADEERN C#Cc1ncc(OC)cc1OC 238390609 573426523 /nfs/dbraw/zinc/42/65/23/573426523.db2.gz UDWOMLCBHRHXFU-UHFFFAOYSA-N 0 0 163.176 1.080 10 30 ADEERN N#Cc1cc2c(cc1F)COCO2 258028586 573426525 /nfs/dbraw/zinc/42/65/25/573426525.db2.gz OUPJYBJALKWHIV-UHFFFAOYSA-N 0 0 179.150 1.564 10 30 ADEERN C#C[C@@H](OC)c1ccccc1C=O 238390826 573426527 /nfs/dbraw/zinc/42/65/27/573426527.db2.gz JMTAWCWNWLVUJM-LLVKDONJSA-N 0 0 174.199 1.820 10 30 ADEERN CC(C)[C@@H]1CC(=O)N(CCCC#N)C1 133769869 573426541 /nfs/dbraw/zinc/42/65/41/573426541.db2.gz OSOKZVPOGPFQES-SNVBAGLBSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@@H]1[NH2+]CCc2ccc(C#N)cc21 238392893 573426888 /nfs/dbraw/zinc/42/68/88/573426888.db2.gz QYSBGRJRVXYDKW-QMMMGPOBSA-N 0 0 172.231 1.765 10 30 ADEERN CS[C@H](C)C[C@H]1CO1 238392523 573426915 /nfs/dbraw/zinc/42/69/15/573426915.db2.gz MLYXFALXMAUVBL-RITPCOANSA-N 0 0 132.228 1.527 10 30 ADEERN O=C1C=C[C@@H](O)[C@H]2CC=CC[C@@H]12 144194041 573426946 /nfs/dbraw/zinc/42/69/46/573426946.db2.gz IJRVIKKOVNVMOI-DJLDLDEBSA-N 0 0 164.204 1.069 10 30 ADEERN C#CCC[C@H](NN)C1C(C)(C)C1(C)C 133747095 573426989 /nfs/dbraw/zinc/42/69/89/573426989.db2.gz IYWFEXHVPKKVMF-VIFPVBQESA-N 0 0 194.322 1.914 10 30 ADEERN Cc1nocc1-c1cc(C#N)on1 259447799 573427000 /nfs/dbraw/zinc/42/70/00/573427000.db2.gz KSVDCTZOPAKRIG-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN O=C1Nc2ccccc2/C1=C\C=NO 308389762 573427026 /nfs/dbraw/zinc/42/70/26/573427026.db2.gz IGMLVVNAQGCGFT-LBJVRCIWSA-N 0 0 188.186 1.482 10 30 ADEERN CCc1ccc(CCNCC#N)cc1 258650021 573427032 /nfs/dbraw/zinc/42/70/32/573427032.db2.gz ABKHACOYZHRWGZ-UHFFFAOYSA-N 0 0 188.274 1.905 10 30 ADEERN C#CCCN1C[C@H](CCC)CC1=O 133774545 573430592 /nfs/dbraw/zinc/43/05/92/573430592.db2.gz PYTBNQQGTNYRGC-SNVBAGLBSA-N 0 0 179.263 1.658 10 30 ADEERN N#C[C@@H]1Cc2c([nH]c3ccccc23)CN1 259446258 573429786 /nfs/dbraw/zinc/42/97/86/573429786.db2.gz PIUZUYYLQPECCR-QMMMGPOBSA-N 0 0 197.241 1.706 10 30 ADEERN COC[C@@]1(C)C=CC(=O)C1 238392225 573430626 /nfs/dbraw/zinc/43/06/26/573430626.db2.gz ZSZMVFYUBLIPCK-QMMMGPOBSA-N 0 0 140.182 1.168 10 30 ADEERN C=C(C)[C@H](O)C[C@H](O)C(C)C 78327485 573429802 /nfs/dbraw/zinc/42/98/02/573429802.db2.gz ZEEFXBANXKVKTL-BDAKNGLRSA-N 0 0 158.241 1.330 10 30 ADEERN C=C(C)C[C@@H](SC)C(N)=O 238393111 573429838 /nfs/dbraw/zinc/42/98/38/573429838.db2.gz HLISGDSKPNOYLF-ZCFIWIBFSA-N 0 0 159.254 1.170 10 30 ADEERN C=C[C@H](O)[C@@H](C)SC 238392711 573429914 /nfs/dbraw/zinc/42/99/14/573429914.db2.gz AXFRGUIPKLAPGR-RITPCOANSA-N 0 0 132.228 1.285 10 30 ADEERN COC(=O)c1ccc(N)c(CS)c1 238392435 573429946 /nfs/dbraw/zinc/42/99/46/573429946.db2.gz HUMIAKYYIHMNHU-UHFFFAOYSA-N 0 0 197.259 1.485 10 30 ADEERN COC(=O)c1cnc(C#N)c(C)c1 224115919 573430645 /nfs/dbraw/zinc/43/06/45/573430645.db2.gz ASEMVDGUOASAMH-UHFFFAOYSA-N 0 0 176.175 1.048 10 30 ADEERN COC[C@]1(C)CC=C(C(C)=O)C1 238392274 573430099 /nfs/dbraw/zinc/43/00/99/573430099.db2.gz RJZPABQQOUKLOG-SNVBAGLBSA-N 0 0 168.236 1.948 10 30 ADEERN N#Cc1oc2ncc3c(c2c1N)CCC3 259447828 573430123 /nfs/dbraw/zinc/43/01/23/573430123.db2.gz WEJWEICQCVVCBZ-UHFFFAOYSA-N 0 0 199.213 1.770 10 30 ADEERN CC(C)[C@H]1CC(=O)N(CCCC#N)C1 133770066 573430146 /nfs/dbraw/zinc/43/01/46/573430146.db2.gz OSOKZVPOGPFQES-JTQLQIEISA-N 0 0 194.278 1.795 10 30 ADEERN CC[C@@H]1[C@H](C=O)C1(C)C 144265327 573430203 /nfs/dbraw/zinc/43/02/03/573430203.db2.gz NKMNYASTOOXHPJ-RQJHMYQMSA-N 0 0 126.199 1.868 10 30 ADEERN COc1cc(CC#N)cc(O)c1O 238392368 573430264 /nfs/dbraw/zinc/43/02/64/573430264.db2.gz NONAJUXGGTWNQM-UHFFFAOYSA-N 0 0 179.175 1.172 10 30 ADEERN C=C[C@H](OC)[C@@H]1OC=C(C)[C@@H](O)[C@@H]1C 144145909 573430265 /nfs/dbraw/zinc/43/02/65/573430265.db2.gz OGTKYCNVZAKTCS-UKKRHICBSA-N 0 0 198.262 1.487 10 30 ADEERN C[C@@H]1CCCN(CCCCC#N)C1=O 133764573 573430278 /nfs/dbraw/zinc/43/02/78/573430278.db2.gz XJYQCJRHEXHMSY-SNVBAGLBSA-N 0 0 194.278 1.939 10 30 ADEERN CO[C@@H](C=O)Cc1ccccc1F 257811987 573430350 /nfs/dbraw/zinc/43/03/50/573430350.db2.gz BIUURTCRQGYUIF-SECBINFHSA-N 0 0 182.194 1.582 10 30 ADEERN C[C@@H](/C=N/O)NC(=O)OC(C)(C)C 118828363 573430358 /nfs/dbraw/zinc/43/03/58/573430358.db2.gz OVSNOLQVEQIMTO-HOITVRGQSA-N 0 0 188.227 1.360 10 30 ADEERN CC1([C@@H](O)[C@@]2(C#N)CCOC2)CCC1 686131380 573430382 /nfs/dbraw/zinc/43/03/82/573430382.db2.gz RBWJKPAISHGNRW-MWLCHTKSSA-N 0 0 195.262 1.468 10 30 ADEERN C#CCC[C@@H](NN)c1coc(C)c1 133716331 573430390 /nfs/dbraw/zinc/43/03/90/573430390.db2.gz BIEKDTPBOPYIMQ-SNVBAGLBSA-N 0 0 178.235 1.506 10 30 ADEERN O=CC[C@H]1C[C@H]2C=C[C@@H]1C2 78327633 573430401 /nfs/dbraw/zinc/43/04/01/573430401.db2.gz HGPAAOXEISGNNV-YIZRAAEISA-N 0 0 136.194 1.788 10 30 ADEERN COc1cc(CC#N)cc(F)n1 238392350 573430525 /nfs/dbraw/zinc/43/05/25/573430525.db2.gz TXSMPLIKCFFRKU-UHFFFAOYSA-N 0 0 166.155 1.295 10 30 ADEERN CCC[C@@H]1CC(=O)N(CCCC#N)C1 133775815 573430526 /nfs/dbraw/zinc/43/05/26/573430526.db2.gz WPNQOOIJPKAIDM-SNVBAGLBSA-N 0 0 194.278 1.939 10 30 ADEERN CO[C@H](C=O)Cc1ccccc1C 257813440 573442136 /nfs/dbraw/zinc/44/21/36/573442136.db2.gz CASLQDPDIQHLLC-NSHDSACASA-N 0 0 178.231 1.751 10 30 ADEERN C[C@@H]1Cc2cccc(CC=O)c2N1 258022487 573442214 /nfs/dbraw/zinc/44/22/14/573442214.db2.gz JQCGEHXTLZXVQZ-MRVPVSSYSA-N 0 0 175.231 1.785 10 30 ADEERN CC(=O)C1=C[C@@H](C)[C@H]1C 238397517 573442252 /nfs/dbraw/zinc/44/22/52/573442252.db2.gz PPGJKXFDDNMZAI-PHDIDXHHSA-N 0 0 124.183 1.788 10 30 ADEERN COCC#Cc1ccccc1C#N 238396820 573442283 /nfs/dbraw/zinc/44/22/83/573442283.db2.gz TUWXUISKMUIROP-UHFFFAOYSA-N 0 0 171.199 1.556 10 30 ADEERN CC#CCC[C@H](O)[C@H]1C[C@H]1OC 689953748 573442311 /nfs/dbraw/zinc/44/23/11/573442311.db2.gz KDMRCKHZOCGHOP-KXUCPTDWSA-N 0 0 168.236 1.186 10 30 ADEERN COc1ccc(CS)o1 238397785 573442313 /nfs/dbraw/zinc/44/23/13/573442313.db2.gz UIJAVJNXXCDTOG-UHFFFAOYSA-N 0 0 144.195 1.718 10 30 ADEERN COCC#Cc1ccccc1[N+](=O)[O-] 238396928 573441802 /nfs/dbraw/zinc/44/18/02/573441802.db2.gz OBVHNYWRVVEFPN-UHFFFAOYSA-N 0 0 191.186 1.593 10 30 ADEERN C#CCC[NH2+]C[C@H](CC(=O)[O-])C(C)C 308586792 573441815 /nfs/dbraw/zinc/44/18/15/573441815.db2.gz SHJJNCPPNHGXJT-JTQLQIEISA-N 0 0 197.278 1.346 10 30 ADEERN OCC#C[C@H](O)c1ccc(Cl)cc1 34427842 573441820 /nfs/dbraw/zinc/44/18/20/573441820.db2.gz OEUPVAHITOQOHE-JTQLQIEISA-N 0 0 196.633 1.369 10 30 ADEERN C#C[C@H](O)COCC#CCCCC 238215517 573441871 /nfs/dbraw/zinc/44/18/71/573441871.db2.gz FUWGHXLNGOZAFF-NSHDSACASA-N 0 0 180.247 1.191 10 30 ADEERN C[C@H]1C[C@@H]1c1noc(CC#N)n1 235597424 573441876 /nfs/dbraw/zinc/44/18/76/573441876.db2.gz CMHFSUNDQQELOH-WDSKDSINSA-N 0 0 163.180 1.259 10 30 ADEERN C=C(COC)C(=O)C(C)(C)C 238397127 573441939 /nfs/dbraw/zinc/44/19/39/573441939.db2.gz XDLZHEJZUHETCN-UHFFFAOYSA-N 0 0 156.225 1.804 10 30 ADEERN CO[C@@H]1CCC(=O)C=C1C(C)C 238396566 573441981 /nfs/dbraw/zinc/44/19/81/573441981.db2.gz DDNFUASYECEDLU-SNVBAGLBSA-N 0 0 168.236 1.947 10 30 ADEERN C=CCOC(=O)c1nccc(C)n1 308390128 573441983 /nfs/dbraw/zinc/44/19/83/573441983.db2.gz XLXDUAJSJKGIRP-UHFFFAOYSA-N 0 0 178.191 1.128 10 30 ADEERN N#Cc1nn(C2CCC2)c2c1CNC2 257813642 573442072 /nfs/dbraw/zinc/44/20/72/573442072.db2.gz CGXJQPCTTNPJAX-UHFFFAOYSA-N 0 0 188.234 1.083 10 30 ADEERN C=C(C(=O)OC)[C@H]1CCCSC1 258346452 573442107 /nfs/dbraw/zinc/44/21/07/573442107.db2.gz YCYXJJAZXJOFOI-QMMMGPOBSA-N 0 0 186.276 1.859 10 30 ADEERN Cc1cccc(C#CC=O)c1 34448334 573442124 /nfs/dbraw/zinc/44/21/24/573442124.db2.gz LRBQPJZIOUMIHL-UHFFFAOYSA-N 0 0 144.173 1.545 10 30 ADEERN C=CC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C=C 138185824 573444905 /nfs/dbraw/zinc/44/49/05/573444905.db2.gz LDYFCGZEQANHAO-OPRDCNLKSA-N 0 0 198.262 1.630 10 30 ADEERN CC(=O)C1=C[C@@H](C)[C@@H]1C 238397530 573444915 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130175291 573460328 /nfs/dbraw/zinc/46/03/28/573460328.db2.gz XLMYIBLKHRHCLF-SNVBAGLBSA-N 0 0 192.262 1.408 10 30 ADEERN Cc1cc(C#CCCCO)ccc1N 142676692 573460382 /nfs/dbraw/zinc/46/03/82/573460382.db2.gz JENGRWZAXQRFHU-UHFFFAOYSA-N 0 0 189.258 1.701 10 30 ADEERN C#CC(C)(C)N(C(N)=O)C(C)(C)C#C 142631821 573460439 /nfs/dbraw/zinc/46/04/39/573460439.db2.gz GYSGNCCLEGRXOQ-UHFFFAOYSA-N 0 0 192.262 1.191 10 30 ADEERN C#Cc1ccc(C(=O)OC)cc1C#C 34559919 573460704 /nfs/dbraw/zinc/46/07/04/573460704.db2.gz WRDOIKOMAVRCCC-UHFFFAOYSA-N 0 0 184.194 1.436 10 30 ADEERN COc1cc(C)c(O)cc1CCC=O 258033159 573460706 /nfs/dbraw/zinc/46/07/06/573460706.db2.gz JBEGWMVIBQJXCH-UHFFFAOYSA-N 0 0 194.230 1.841 10 30 ADEERN C[C@H]([NH3+])c1cc(F)c(C#N)cc1F 260319488 573460760 /nfs/dbraw/zinc/46/07/60/573460760.db2.gz YGIXTHQEQXUBOO-YFKPBYRVSA-N 0 0 182.173 1.856 10 30 ADEERN N#CCc1nc(C2CCCC2)no1 236237147 573460783 /nfs/dbraw/zinc/46/07/83/573460783.db2.gz XAJGFMIMAITXMR-UHFFFAOYSA-N 0 0 177.207 1.793 10 30 ADEERN C#Cc1ccccc1C[C@@H](C)O 238402369 573460784 /nfs/dbraw/zinc/46/07/84/573460784.db2.gz LSPDDBCVAIVGIS-SECBINFHSA-N 0 0 160.216 1.591 10 30 ADEERN Cc1cc(CNO)cc(C#N)c1C 258032831 573460846 /nfs/dbraw/zinc/46/08/46/573460846.db2.gz PGGFWUGCMFORFE-UHFFFAOYSA-N 0 0 176.219 1.654 10 30 ADEERN C=C[C@@H](O)[C@H]1Cc2ccc(OC)cc21 238403130 573460876 /nfs/dbraw/zinc/46/08/76/573460876.db2.gz MHCNPVJEWPNOKZ-NWDGAFQWSA-N 0 0 190.242 1.882 10 30 ADEERN C#C/C=C/[C@H]1CCCC[C@@H]1O 142576510 573460880 /nfs/dbraw/zinc/46/08/80/573460880.db2.gz IAMDICYDQISQRI-YEXVBOHQSA-N 0 0 150.221 1.727 10 30 ADEERN CC[C@H]1CN(CCS)C(=O)N1C 259460762 573461020 /nfs/dbraw/zinc/46/10/20/573461020.db2.gz NJHQDXJLPFRMPL-ZETCQYMHSA-N 0 0 188.296 1.062 10 30 ADEERN CC[C@@H]1CN(CCS)C(=O)N1C 259460757 573461035 /nfs/dbraw/zinc/46/10/35/573461035.db2.gz NJHQDXJLPFRMPL-SSDOTTSWSA-N 0 0 188.296 1.062 10 30 ADEERN N#CCN1CCC[C@H]1[C@H]1CCCC1=O 86493859 573461062 /nfs/dbraw/zinc/46/10/62/573461062.db2.gz QEEYJWSYLYWCLV-ZJUUUORDSA-N 0 0 192.262 1.344 10 30 ADEERN CCCCNN=CC[C@@H]1CCOC1 308390892 573461119 /nfs/dbraw/zinc/46/11/19/573461119.db2.gz ZJZNXCXKLHHXHW-SNVBAGLBSA-N 0 0 184.283 1.789 10 30 ADEERN C[C@](F)(C#N)c1cccc(N)c1 107271814 573461149 /nfs/dbraw/zinc/46/11/49/573461149.db2.gz VXAOAKUOYORLAG-VIFPVBQESA-N 0 0 164.183 1.977 10 30 ADEERN CC(C)[C@@H](F)C#N 107273355 573461265 /nfs/dbraw/zinc/46/12/65/573461265.db2.gz CDBWUVJGUYXULN-YFKPBYRVSA-N 0 0 101.124 1.504 10 30 ADEERN COC1=CC(=O)c2ccccc21 107270681 573461390 /nfs/dbraw/zinc/46/13/90/573461390.db2.gz LMCNBTGTQXMSHF-UHFFFAOYSA-N 0 0 160.172 1.870 10 30 ADEERN CC1=C(C)[C@@H]2COC[C@H]2C1=O 214515062 573461393 /nfs/dbraw/zinc/46/13/93/573461393.db2.gz DMTSUVDRHWWYQU-JGVFFNPUSA-N 0 0 152.193 1.168 10 30 ADEERN C=CC[C@H](CC)Nc1nccnc1N 308591679 573461418 /nfs/dbraw/zinc/46/14/18/573461418.db2.gz VVEAEBGLDUTTAN-QMMMGPOBSA-N 0 0 192.266 1.825 10 30 ADEERN Cc1ncn(-c2ncncc2C#N)c1C 308891185 573467713 /nfs/dbraw/zinc/46/77/13/573467713.db2.gz RFDYZTJXHISLHT-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN CC(C)[C@H](F)CC#N 107273527 573467749 /nfs/dbraw/zinc/46/77/49/573467749.db2.gz SOIGZNXPLCYKIN-ZCFIWIBFSA-N 0 0 115.151 1.894 10 30 ADEERN COc1cc(O)ccc1[C@@](C)(F)C=O 257820663 573467831 /nfs/dbraw/zinc/46/78/31/573467831.db2.gz FUFTUZUOICKSCS-JTQLQIEISA-N 0 0 198.193 1.784 10 30 ADEERN C[C@@H](C#N)[C@@H]1CCCC(=O)C1 238409816 573467129 /nfs/dbraw/zinc/46/71/29/573467129.db2.gz CRHMSQIZIYRIRY-JGVFFNPUSA-N 0 0 151.209 1.905 10 30 ADEERN Cc1cc(C)n(-c2cccnc2C#N)n1 130091072 573467162 /nfs/dbraw/zinc/46/71/62/573467162.db2.gz QXDFABPXOTWVCW-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN C=C1C[C@@H](C)C(=O)CCCC1=O 238405621 573467185 /nfs/dbraw/zinc/46/71/85/573467185.db2.gz NSXNIMZXKYWJDY-MRVPVSSYSA-N 0 0 166.220 1.891 10 30 ADEERN Cn1cc2c(n1)CC[C@H]2CC#N 259461247 573467192 /nfs/dbraw/zinc/46/71/92/573467192.db2.gz AABDBOQGVRCIQT-ZETCQYMHSA-N 0 0 161.208 1.364 10 30 ADEERN Cc1cn2c(n1)C[C@@H](C#N)CC2 259461300 573467238 /nfs/dbraw/zinc/46/72/38/573467238.db2.gz AATNDDDLCIBWMR-QMMMGPOBSA-N 0 0 161.208 1.278 10 30 ADEERN C=C[C@H](CC(C)=O)[C@@H](C)O 238409235 573467255 /nfs/dbraw/zinc/46/72/55/573467255.db2.gz AMPLWYXOERWAMK-HTQZYQBOSA-N 0 0 142.198 1.149 10 30 ADEERN CC(C)[C@@H](F)CC#N 107273529 573467301 /nfs/dbraw/zinc/46/73/01/573467301.db2.gz SOIGZNXPLCYKIN-LURJTMIESA-N 0 0 115.151 1.894 10 30 ADEERN C[C@@H](C=O)c1nccs1 140012567 573467380 /nfs/dbraw/zinc/46/73/80/573467380.db2.gz PWZFBZWVJILEQS-YFKPBYRVSA-N 0 0 141.195 1.446 10 30 ADEERN CCO[C@@H](CC=O)[C@H]1CCCOC1 257815798 573467397 /nfs/dbraw/zinc/46/73/97/573467397.db2.gz CYVQEEPIAYBFRM-UWVGGRQHSA-N 0 0 186.251 1.407 10 30 ADEERN Cc1nc(N)c2c(C)oc(C#N)c2n1 259461467 573467466 /nfs/dbraw/zinc/46/74/66/573467466.db2.gz XSMVFQNFUWWQHX-UHFFFAOYSA-N 0 0 188.190 1.294 10 30 ADEERN CCOC(=O)[C@]1(C#N)CC[C@@H]1C 86501598 573467531 /nfs/dbraw/zinc/46/75/31/573467531.db2.gz UNGUVVBFPKGUMM-CBAPKCEASA-N 0 0 167.208 1.489 10 30 ADEERN C=C(C[C@H]1CC[N@@H+](CC)C1)C(=O)[O-] 258357526 573467554 /nfs/dbraw/zinc/46/75/54/573467554.db2.gz ZBKDKQALWZWTND-SECBINFHSA-N 0 0 183.251 1.359 10 30 ADEERN C=C(C(=O)[O-])[C@H]1CCCC[N@H+]1CC 258034552 573467578 /nfs/dbraw/zinc/46/75/78/573467578.db2.gz CGGKOHVHWSJMJS-SECBINFHSA-N 0 0 183.251 1.502 10 30 ADEERN C=CC[C@@H](O)c1ncc(C)s1 642832625 573467628 /nfs/dbraw/zinc/46/76/28/573467628.db2.gz ZAZIMMCKUAXKDX-SSDOTTSWSA-N 0 0 168.241 1.733 10 30 ADEERN COc1ncc(CC#N)cc1Cl 238409999 573472085 /nfs/dbraw/zinc/47/20/85/573472085.db2.gz MPEXIZWTDONDBP-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN Cc1ccncc1C=NNC1CC1 308391256 573472111 /nfs/dbraw/zinc/47/21/11/573472111.db2.gz YKVHAFHPQVFCJZ-UHFFFAOYSA-N 0 0 175.235 1.476 10 30 ADEERN CO[C@](C)(C#CCO)C(C)(C)C 238410040 573472118 /nfs/dbraw/zinc/47/21/18/573472118.db2.gz SXORAUGPGFUXMT-SNVBAGLBSA-N 0 0 170.252 1.433 10 30 ADEERN N#Cc1ccc(CN2CCC2)o1 306633888 573472125 /nfs/dbraw/zinc/47/21/25/573472125.db2.gz TUAQRMLPFHUHLX-UHFFFAOYSA-N 0 0 162.192 1.357 10 30 ADEERN COc1ncc(CC#N)cc1F 238410021 573472147 /nfs/dbraw/zinc/47/21/47/573472147.db2.gz UTMVAVNXCYWJOD-UHFFFAOYSA-N 0 0 166.155 1.295 10 30 ADEERN Cc1cc2c(o1)CCN[C@@H]2C#N 259464091 573472150 /nfs/dbraw/zinc/47/21/50/573472150.db2.gz AMIBBNVNUGSXMD-MRVPVSSYSA-N 0 0 162.192 1.298 10 30 ADEERN CO[C@](C)(C#CCO)c1ccccc1 238410053 573472202 /nfs/dbraw/zinc/47/22/02/573472202.db2.gz DOBQWZQUAXXLCL-GFCCVEGCSA-N 0 0 190.242 1.544 10 30 ADEERN C[C@@H]1CC(=O)C[C@H]2CCC[C@]12C=O 238410230 573472291 /nfs/dbraw/zinc/47/22/91/573472291.db2.gz JNIYUBCRYZNXEX-KKZNHRDASA-N 0 0 180.247 1.971 10 30 ADEERN C[C@@H](C#N)[C@H]1CCCC(=O)C1 238410114 573472324 /nfs/dbraw/zinc/47/23/24/573472324.db2.gz CRHMSQIZIYRIRY-YUMQZZPRSA-N 0 0 151.209 1.905 10 30 ADEERN Cc1c(C#N)cccc1NCCCO 306413849 573472337 /nfs/dbraw/zinc/47/23/37/573472337.db2.gz NUCRRNDMHWHMDZ-UHFFFAOYSA-N 0 0 190.246 1.661 10 30 ADEERN C=C=CC[C@H](C)C=O 238410183 573472360 /nfs/dbraw/zinc/47/23/60/573472360.db2.gz 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/nfs/dbraw/zinc/47/26/34/573472634.db2.gz RRKGAPAZLAWUTP-RNFRBKRXSA-N 0 0 124.183 1.788 10 30 ADEERN C#CC[C@]12C[C@H]1CCCC2=O 222696680 573472664 /nfs/dbraw/zinc/47/26/64/573472664.db2.gz JKEZRZOTABOWFQ-SCZZXKLOSA-N 0 0 148.205 1.769 10 30 ADEERN C=CCOC(=O)c1c(C)ncn1C 308391998 573472689 /nfs/dbraw/zinc/47/26/89/573472689.db2.gz YXWZIGOLCDWEJG-UHFFFAOYSA-N 0 0 180.207 1.071 10 30 ADEERN Cc1cc(C#N)c2c(c1)OCO2 258037606 573472692 /nfs/dbraw/zinc/47/26/92/573472692.db2.gz PSYRCHCPJJSYSL-UHFFFAOYSA-N 0 0 161.160 1.595 10 30 ADEERN N#Cc1nc2c(o1)CCCC2 259462711 573472844 /nfs/dbraw/zinc/47/28/44/573472844.db2.gz AGNUBNBUPXZKDH-UHFFFAOYSA-N 0 0 148.165 1.425 10 30 ADEERN C[C@H](O)CCC[N@@H+]1CCCC[C@@H]1C=O 308595834 573481379 /nfs/dbraw/zinc/48/13/79/573481379.db2.gz YQHXPRVGWCWQGA-WDEREUQCSA-N 0 0 199.294 1.201 10 30 ADEERN CCC(CC)[C@@H](C)N[C@@H](C#N)COC 308595045 573481434 /nfs/dbraw/zinc/48/14/34/573481434.db2.gz MBSFGPMWXUWYIR-KOLCDFICSA-N 0 0 198.310 1.939 10 30 ADEERN CCOCC1=CC(=O)CC1 86528377 573480558 /nfs/dbraw/zinc/48/05/58/573480558.db2.gz OPZBOMZREHQSMD-UHFFFAOYSA-N 0 0 140.182 1.312 10 30 ADEERN CCCOCC[C@@H](C)C=O 86528267 573480574 /nfs/dbraw/zinc/48/05/74/573480574.db2.gz BQJJSQUCKYAHQX-MRVPVSSYSA-N 0 0 144.214 1.638 10 30 ADEERN Cc1cnc(CCC#N)cn1 259466896 573480575 /nfs/dbraw/zinc/48/05/75/573480575.db2.gz AVLSILAPPCTHEG-UHFFFAOYSA-N 0 0 147.181 1.241 10 30 ADEERN C=C(C)[C@@H](C)CCC#CCO 238413685 573480578 /nfs/dbraw/zinc/48/05/78/573480578.db2.gz PPOJKOAULIRJKX-JTQLQIEISA-N 0 0 152.237 1.975 10 30 ADEERN CCC(CC)[C@H](C)N[C@H](C#N)COC 308595038 573480621 /nfs/dbraw/zinc/48/06/21/573480621.db2.gz MBSFGPMWXUWYIR-GXSJLCMTSA-N 0 0 198.310 1.939 10 30 ADEERN N#CCc1nc(C2CC2)c(N)o1 259466953 573480623 /nfs/dbraw/zinc/48/06/23/573480623.db2.gz AWIIIURHQPUWTR-UHFFFAOYSA-N 0 0 163.180 1.200 10 30 ADEERN C[C@@H](C#N)c1nc2cccnc2[nH]1 107288381 573480628 /nfs/dbraw/zinc/48/06/28/573480628.db2.gz HQFJEQOUEGXXEL-LURJTMIESA-N 0 0 172.191 1.585 10 30 ADEERN Cc1cc([C@@H](C)C#N)[nH]c(=O)n1 107289809 573480664 /nfs/dbraw/zinc/48/06/64/573480664.db2.gz RATUMLGEECHYPO-YFKPBYRVSA-N 0 0 163.180 1.118 10 30 ADEERN C[C@@H]1CCC[C@@](C)(C#N)C1=O 238413806 573480674 /nfs/dbraw/zinc/48/06/74/573480674.db2.gz MPIRFOFKWOSQOT-APPZFPTMSA-N 0 0 151.209 1.905 10 30 ADEERN C=CCN[C@@]1(C#N)CCC[C@@H]1C 83393482 573480739 /nfs/dbraw/zinc/48/07/39/573480739.db2.gz QUBRSXJCAMSYPX-VHSXEESVSA-N 0 0 164.252 1.844 10 30 ADEERN N#CCc1cc(N)cs1 259466722 573480743 /nfs/dbraw/zinc/48/07/43/573480743.db2.gz ATCCVOABGCOOFG-UHFFFAOYSA-N 0 0 138.195 1.396 10 30 ADEERN CN(CCC#N)c1ccc(C=O)o1 50544101 573480761 /nfs/dbraw/zinc/48/07/61/573480761.db2.gz LRSSUOWEHXDNSM-UHFFFAOYSA-N 0 0 178.191 1.442 10 30 ADEERN C#CCN[C@@]1(C#N)CCC[C@H]1C 83393495 573480769 /nfs/dbraw/zinc/48/07/69/573480769.db2.gz ICTMIXWJYBUOLU-NXEZZACHSA-N 0 0 162.236 1.292 10 30 ADEERN C#CC[C@H](CC)NC(=O)/C(C)=C\C 308391007 573480770 /nfs/dbraw/zinc/48/07/70/573480770.db2.gz ZMGVHSUGYUFZPS-MBACFSSFSA-N 0 0 179.263 1.871 10 30 ADEERN C=C1CC#CC[C@@H](OC)C=C[C@H](O)C1 308595729 573480884 /nfs/dbraw/zinc/48/08/84/573480884.db2.gz RTRXKHSRQZLSRZ-NWDGAFQWSA-N 0 0 192.258 1.662 10 30 ADEERN CSCC[C@H]1CCC[C@@]1(N)C#N 86535713 573480926 /nfs/dbraw/zinc/48/09/26/573480926.db2.gz FCULHBKZHIEOSW-RKDXNWHRSA-N 0 0 184.308 1.761 10 30 ADEERN CCCCCC(=O)C#C[C@H](C)O 238247436 573480930 /nfs/dbraw/zinc/48/09/30/573480930.db2.gz HHPKZQLGASXYLY-VIFPVBQESA-N 0 0 168.236 1.520 10 30 ADEERN CSCC[C@@H]1CCC[C@@]1(N)C#N 86535711 573480940 /nfs/dbraw/zinc/48/09/40/573480940.db2.gz FCULHBKZHIEOSW-DTWKUNHWSA-N 0 0 184.308 1.761 10 30 ADEERN N#CCCCc1cnco1 259466701 573480943 /nfs/dbraw/zinc/48/09/43/573480943.db2.gz ASXDDOWWGDLNOU-UHFFFAOYSA-N 0 0 136.154 1.521 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)N(C)C 83395955 573480962 /nfs/dbraw/zinc/48/09/62/573480962.db2.gz HIGZGGWLDGNYOJ-BDAKNGLRSA-N 0 0 152.241 1.630 10 30 ADEERN Cc1ncnc([C@@H](C)C#N)c1C 107290007 573481068 /nfs/dbraw/zinc/48/10/68/573481068.db2.gz NHKDUHAHLWXUJO-LURJTMIESA-N 0 0 161.208 1.721 10 30 ADEERN C[C@](C#N)(CCO)c1cccc(F)c1 259468043 573481082 /nfs/dbraw/zinc/48/10/82/573481082.db2.gz GZSCAXMGOFHQSP-LLVKDONJSA-N 0 0 193.221 1.989 10 30 ADEERN CCC(CC)[C@@H](C)N[C@H](C#N)COC 308595051 573481117 /nfs/dbraw/zinc/48/11/17/573481117.db2.gz MBSFGPMWXUWYIR-MWLCHTKSSA-N 0 0 198.310 1.939 10 30 ADEERN C#CCNCc1ccc(OCC)cn1 308596281 573481153 /nfs/dbraw/zinc/48/11/53/573481153.db2.gz MQLHZFUFQWZRQJ-UHFFFAOYSA-N 0 0 190.246 1.203 10 30 ADEERN C=C(CC)C[C@H](NN)[C@@H]1C[C@H]1OC 689962861 573481156 /nfs/dbraw/zinc/48/11/56/573481156.db2.gz RTTNKLONRKBIMG-LPEHRKFASA-N 0 0 184.283 1.210 10 30 ADEERN CCSC1(C=O)CC1 259468840 573481157 /nfs/dbraw/zinc/48/11/57/573481157.db2.gz WNZQTAICRLUBLM-UHFFFAOYSA-N 0 0 130.212 1.471 10 30 ADEERN C=CCOC(=O)[C@@H](C)OCC=C 200472148 573481197 /nfs/dbraw/zinc/48/11/97/573481197.db2.gz ICQXXOGHIWHQAO-MRVPVSSYSA-N 0 0 170.208 1.307 10 30 ADEERN N#CCc1nc2cccc(N)c2o1 107291862 573481202 /nfs/dbraw/zinc/48/12/02/573481202.db2.gz IPIWONJCTLUOOY-UHFFFAOYSA-N 0 0 173.175 1.476 10 30 ADEERN N#CCc1ccnc(C2CC2)n1 107287937 573481236 /nfs/dbraw/zinc/48/12/36/573481236.db2.gz PNGBYHKMUPZRIP-UHFFFAOYSA-N 0 0 159.192 1.420 10 30 ADEERN N#CCc1nc2cccnc2o1 107291876 573481243 /nfs/dbraw/zinc/48/12/43/573481243.db2.gz SRRSZQUCCXXNPJ-UHFFFAOYSA-N 0 0 159.148 1.289 10 30 ADEERN CC(C)CCCN(C)C(=O)CC#N 258675611 573481267 /nfs/dbraw/zinc/48/12/67/573481267.db2.gz KFCJHDIGUKJNFJ-UHFFFAOYSA-N 0 0 182.267 1.795 10 30 ADEERN Cc1noc([C@@H](C)C#N)c1C 107290391 573481301 /nfs/dbraw/zinc/48/13/01/573481301.db2.gz CIXMVWCPFZYFEM-YFKPBYRVSA-N 0 0 150.181 1.919 10 30 ADEERN CCCOC(=O)CCCCC=O 143146115 573481347 /nfs/dbraw/zinc/48/13/47/573481347.db2.gz QRILWMWYRBFKDC-UHFFFAOYSA-N 0 0 172.224 1.699 10 30 ADEERN CC=CC(O)=C(C)C(C)=O 238415699 573484345 /nfs/dbraw/zinc/48/43/45/573484345.db2.gz HBUNVUQOWGCIKJ-LURJTMIESA-N 0 0 140.182 1.357 10 30 ADEERN C=CCCC[NH2+][C@H]1C=C[C@@H](C(=O)[O-])C1 308597108 573484363 /nfs/dbraw/zinc/48/43/63/573484363.db2.gz ZIKBKBYONNDJQB-ZJUUUORDSA-N 0 0 195.262 1.572 10 30 ADEERN C=C(C)C(=C)[C@@H](C)O 238415045 573484390 /nfs/dbraw/zinc/48/43/90/573484390.db2.gz OYOURCKYJDZQJK-SSDOTTSWSA-N 0 0 112.172 1.500 10 30 ADEERN Cc1c([C@H](C#N)NC2CC2)cnn1C 86552287 573484399 /nfs/dbraw/zinc/48/43/99/573484399.db2.gz IVCAVBCKTXLIBS-JTQLQIEISA-N 0 0 190.250 1.045 10 30 ADEERN C[C@@H]1CCC[C@@](O)(C#CCO)[C@@H]1C 238415107 573484408 /nfs/dbraw/zinc/48/44/08/573484408.db2.gz FYMPAWJHGRWZQM-GMTAPVOTSA-N 0 0 182.263 1.169 10 30 ADEERN CCCCC#C[C@H](CO)[C@@H](O)CCC 308594891 573483480 /nfs/dbraw/zinc/48/34/80/573483480.db2.gz RFDBVKSXOLHKJY-NEPJUHHUSA-N 0 0 198.306 1.950 10 30 ADEERN C#CC(=O)[C@H]1CC=C[C@H](C)C1 238415603 573483566 /nfs/dbraw/zinc/48/35/66/573483566.db2.gz KCTSKBUULAOODK-IUCAKERBSA-N 0 0 148.205 1.791 10 30 ADEERN C=CC[C@H](NN)[C@@H]1CCC[C@H](OC)C1 686357638 573483599 /nfs/dbraw/zinc/48/35/99/573483599.db2.gz FHCZLRMYZOOQMA-VWYCJHECSA-N 0 0 198.310 1.600 10 30 ADEERN Cc1cc2c(o1)c(C#N)nn2C 259468280 573483650 /nfs/dbraw/zinc/48/36/50/573483650.db2.gz BAVKRDWHVCRXMI-UHFFFAOYSA-N 0 0 161.164 1.346 10 30 ADEERN C=C[C@@H](CO)Nc1c(N)cccc1F 717453919 573483657 /nfs/dbraw/zinc/48/36/57/573483657.db2.gz LHQOOZPXIPEVEJ-ZETCQYMHSA-N 0 0 196.225 1.367 10 30 ADEERN Cc1cc(C#N)cc([C@H]([NH3+])[C@@H](C)O)c1 238415388 573483661 /nfs/dbraw/zinc/48/36/61/573483661.db2.gz AZOXXRXGFDPYDV-LDYMZIIASA-N 0 0 190.246 1.247 10 30 ADEERN N#Cc1ccccc1-c1nccnc1N 145375621 573483683 /nfs/dbraw/zinc/48/36/83/573483683.db2.gz JWYQAAUWKQROAZ-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN C=C(C)[C@H](C)C(=O)[C@H]1CCCO1 238415386 573483695 /nfs/dbraw/zinc/48/36/95/573483695.db2.gz JLBOWBICGBXAKX-DTWKUNHWSA-N 0 0 168.236 1.947 10 30 ADEERN CO[C@](C)(C=O)Cc1cccc(O)c1 257819523 573483740 /nfs/dbraw/zinc/48/37/40/573483740.db2.gz FLUDFCPGJQBRCY-NSHDSACASA-N 0 0 194.230 1.539 10 30 ADEERN C[C@@H](C=O)Cc1coc(Cl)n1 238415420 573483748 /nfs/dbraw/zinc/48/37/48/573483748.db2.gz QWCXJQKJYHRKKF-RXMQYKEDSA-N 0 0 173.599 1.706 10 30 ADEERN C[C@@]12C=CC(=O)C=C1CCC[C@H]2O 238414708 573483755 /nfs/dbraw/zinc/48/37/55/573483755.db2.gz BICVAJISZASUOG-GHMZBOCLSA-N 0 0 178.231 1.603 10 30 ADEERN CCCCCC#C[C@](C)(O)CO 238246524 573483760 /nfs/dbraw/zinc/48/37/60/573483760.db2.gz CJCZXNHEEIBJFE-JTQLQIEISA-N 0 0 170.252 1.313 10 30 in-vitro ADEERN C=CCCC(=O)N[C@@H]1C[C@@H]1OCC 308390957 573483779 /nfs/dbraw/zinc/48/37/79/573483779.db2.gz ZKZKGXCUMUPXRC-BDAKNGLRSA-N 0 0 183.251 1.246 10 30 ADEERN C=C(CCC1(C)OCCO1)[C@@H](C)O 238415241 573483783 /nfs/dbraw/zinc/48/37/83/573483783.db2.gz XNUDSGXBFUWGBS-SECBINFHSA-N 0 0 186.251 1.467 10 30 ADEERN O=CC[C@H]1Cc2ccccc2N1 107294419 573483792 /nfs/dbraw/zinc/48/37/92/573483792.db2.gz MJQALRVHJUHERR-VIFPVBQESA-N 0 0 161.204 1.612 10 30 ADEERN CCc1cc(C#N)c(OC)cn1 258677826 573483800 /nfs/dbraw/zinc/48/38/00/573483800.db2.gz UORQHQKMMRQDRF-UHFFFAOYSA-N 0 0 162.192 1.524 10 30 ADEERN COCC[C@@H]1CCC[C@]1(N)C#N 86534470 573483839 /nfs/dbraw/zinc/48/38/39/573483839.db2.gz HLMGUCTVLAEVIF-IUCAKERBSA-N 0 0 168.240 1.044 10 30 ADEERN C=C(C1=CCCC1=O)[C@@H](C)O 238415092 573483915 /nfs/dbraw/zinc/48/39/15/573483915.db2.gz BZMRCTOLOJLOOX-SSDOTTSWSA-N 0 0 152.193 1.213 10 30 ADEERN Cc1c([C@@H](C#N)NC(C)C)cnn1C 86552284 573484006 /nfs/dbraw/zinc/48/40/06/573484006.db2.gz QNDDXNZMSVWPEE-SNVBAGLBSA-N 0 0 192.266 1.291 10 30 ADEERN CO[C@]1(C)O[C@H](C=O)[C@@H](C)C[C@@H]1C 238415505 573484061 /nfs/dbraw/zinc/48/40/61/573484061.db2.gz GPZWRMDJWSZMNY-AXTSPUMRSA-N 0 0 186.251 1.609 10 30 ADEERN COc1ncc(F)cc1[C@@H](N)CC#N 238414851 573484101 /nfs/dbraw/zinc/48/41/01/573484101.db2.gz YLUDNKMILJRMTI-QMMMGPOBSA-N 0 0 195.197 1.143 10 30 ADEERN C#CC[C@@H](CC)NC(=O)/C(C)=C\C 308391005 573484135 /nfs/dbraw/zinc/48/41/35/573484135.db2.gz ZMGVHSUGYUFZPS-ABRRARGCSA-N 0 0 179.263 1.871 10 30 ADEERN Cc1cc(C)c(C#N)c(O)c1N 259468393 573484140 /nfs/dbraw/zinc/48/41/40/573484140.db2.gz BCFOHKKTKNAWAH-UHFFFAOYSA-N 0 0 162.192 1.463 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)NC1CC1 83402399 573484212 /nfs/dbraw/zinc/48/42/12/573484212.db2.gz DKQPFLXJXKWMJC-SCZZXKLOSA-N 0 0 164.252 1.821 10 30 ADEERN Cn1cnc(C#Cc2cccc(N)c2)c1 308797480 573484215 /nfs/dbraw/zinc/48/42/15/573484215.db2.gz IKQALRREACBKIP-UHFFFAOYSA-N 0 0 197.241 1.402 10 30 ADEERN C=C(c1ccc(O)cc1)[C@@H](C)O 238415737 573484226 /nfs/dbraw/zinc/48/42/26/573484226.db2.gz XXUHKRXQIQSZNI-MRVPVSSYSA-N 0 0 164.204 1.786 10 30 ADEERN N#CCCC(=O)Nc1ccncc1 258677294 573484235 /nfs/dbraw/zinc/48/42/35/573484235.db2.gz KMSFZYIBNKEYNO-UHFFFAOYSA-N 0 0 175.191 1.324 10 30 ADEERN CC[C@@H](C#N)C1(CC)COC1 258500459 573484254 /nfs/dbraw/zinc/48/42/54/573484254.db2.gz DWIHHZIAROGHKC-QMMMGPOBSA-N 0 0 153.225 1.963 10 30 ADEERN Cc1nc(C(C)(C)C)c(C#N)n1O 259477593 573496076 /nfs/dbraw/zinc/49/60/76/573496076.db2.gz QYTLHGCCLUHNNU-UHFFFAOYSA-N 0 0 179.223 1.598 10 30 ADEERN Cc1coc(-c2nc(C#N)c(C)[nH]2)n1 259475647 573496081 /nfs/dbraw/zinc/49/60/81/573496081.db2.gz NIIXWOGGIKYROS-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN C=CC[C@@H](CO)CNc1ncns1 308394135 573496097 /nfs/dbraw/zinc/49/60/97/573496097.db2.gz CCCMYWIRPFBGGC-SSDOTTSWSA-N 0 0 199.279 1.135 10 30 ADEERN CCN(CC)[C@@]1(C#N)CCCOCC1 83426659 573496105 /nfs/dbraw/zinc/49/61/05/573496105.db2.gz DKTBVILCEATGFG-NSHDSACASA-N 0 0 196.294 1.791 10 30 ADEERN N#Cc1cc2c(C3CC3)ncnc2[nH]1 259474747 573496125 /nfs/dbraw/zinc/49/61/25/573496125.db2.gz ZLNWAWNJNBYGMZ-UHFFFAOYSA-N 0 0 184.202 1.707 10 30 ADEERN C=CCN[C@@]1(C#N)CCCOCC1 83426189 573496157 /nfs/dbraw/zinc/49/61/57/573496157.db2.gz PLZRNBHGMKKMRY-JTQLQIEISA-N 0 0 180.251 1.225 10 30 ADEERN C#C[C@@H]1CC[C@@H](C)[C@@H](O)C1 238434438 573495322 /nfs/dbraw/zinc/49/53/22/573495322.db2.gz DFWZFDYWBQEGSQ-HLTSFMKQSA-N 0 0 138.210 1.417 10 30 ADEERN CC[C@H](C)N[C@]1(C#N)CCCOCC1 83426180 573495435 /nfs/dbraw/zinc/49/54/35/573495435.db2.gz VDQYUDODLUJTMW-WDEREUQCSA-N 0 0 196.294 1.837 10 30 ADEERN CCCN[C@@]1(C#N)CCCOCC1 83426106 573495447 /nfs/dbraw/zinc/49/54/47/573495447.db2.gz VEIICTHASJHSPH-JTQLQIEISA-N 0 0 182.267 1.449 10 30 ADEERN C[C@@]12CCC(=O)C=C1CC[C@]21CO1 238420712 573495476 /nfs/dbraw/zinc/49/54/76/573495476.db2.gz NDUZAUOODIMWJF-MNOVXSKESA-N 0 0 178.231 1.845 10 30 ADEERN Cc1cccc2nc(CCS)nn12 259477380 573495484 /nfs/dbraw/zinc/49/54/84/573495484.db2.gz MJKMXRGOHGLYRY-UHFFFAOYSA-N 0 0 193.275 1.510 10 30 ADEERN Cc1nc2[nH]nc(N)c2c(C)c1C#N 259613038 573495487 /nfs/dbraw/zinc/49/54/87/573495487.db2.gz GDKPSBARTJWDKX-UHFFFAOYSA-N 0 0 187.206 1.029 10 30 ADEERN CN(Cc1cccs1)C(=O)C#N 258694543 573495500 /nfs/dbraw/zinc/49/55/00/573495500.db2.gz MPNRZORKJSINAG-UHFFFAOYSA-N 0 0 180.232 1.230 10 30 ADEERN C[C@@]12CCC(=O)CC[C@H]1C=CC2=O 238420829 573495511 /nfs/dbraw/zinc/49/55/11/573495511.db2.gz UMIOQCDNALJGDS-GZMMTYOYSA-N 0 0 178.231 1.891 10 30 ADEERN C=CCOC(=O)[C@@H](CCC)N(C)C 308397512 573495535 /nfs/dbraw/zinc/49/55/35/573495535.db2.gz FFEKJQNCKPQWEH-SECBINFHSA-N 0 0 185.267 1.446 10 30 ADEERN C[C@@]12CCC(=O)C=C1CC[C@@]21CO1 238420644 573495547 /nfs/dbraw/zinc/49/55/47/573495547.db2.gz NDUZAUOODIMWJF-GHMZBOCLSA-N 0 0 178.231 1.845 10 30 ADEERN CCO[C@@H](C)C(=O)O[C@H](C#N)CC 308395751 573495578 /nfs/dbraw/zinc/49/55/78/573495578.db2.gz DAUPZXREICOYMB-YUMQZZPRSA-N 0 0 185.223 1.257 10 30 ADEERN C[C@H](C#N)Nc1ccc2[nH]cnc2c1 258695657 573495666 /nfs/dbraw/zinc/49/56/66/573495666.db2.gz DJOWZFVAVKSMPW-SSDOTTSWSA-N 0 0 186.218 1.887 10 30 ADEERN Cc1cc(CC#N)cc(C#N)c1O 258044430 573495695 /nfs/dbraw/zinc/49/56/95/573495695.db2.gz QLOLJFGJGYHNRY-UHFFFAOYSA-N 0 0 172.187 1.638 10 30 ADEERN O=CCc1coc2c(O)cccc12 258042117 573495769 /nfs/dbraw/zinc/49/57/69/573495769.db2.gz FHAITHSBINRJJT-UHFFFAOYSA-N 0 0 176.171 1.880 10 30 ADEERN C=C(CO)Cc1ccc(F)cc1 258040475 573495783 /nfs/dbraw/zinc/49/57/83/573495783.db2.gz CNVWSTGHGFNNFC-UHFFFAOYSA-N 0 0 166.195 1.917 10 30 ADEERN Nc1ccn2cc(CS)nc2c1 258685016 573495816 /nfs/dbraw/zinc/49/58/16/573495816.db2.gz YSQJCYDIIYXOPK-UHFFFAOYSA-N 0 0 179.248 1.346 10 30 ADEERN CCOC(=O)NCC1(CC#N)CC1 308392815 573495916 /nfs/dbraw/zinc/49/59/16/573495916.db2.gz BVROLOFIMWDBOS-UHFFFAOYSA-N 0 0 182.223 1.426 10 30 ADEERN C#CN[C@@]1(O)[C@@H](C)[C@H](C)C[C@H]1C 238420772 573495926 /nfs/dbraw/zinc/49/59/26/573495926.db2.gz YPSHJLDQZSRQQR-IMSYWVGJSA-N 0 0 167.252 1.167 10 30 ADEERN C=C1C=CCC[C@H]1[C@@H](C)O 238433471 573496015 /nfs/dbraw/zinc/49/60/15/573496015.db2.gz OHVQOPQXFOVBJC-RKDXNWHRSA-N 0 0 138.210 1.890 10 30 ADEERN N#C[C@]1(N2CCCC2)CCCOCC1 83426661 573496033 /nfs/dbraw/zinc/49/60/33/573496033.db2.gz ATXFARYOTHPRAG-NSHDSACASA-N 0 0 194.278 1.545 10 30 ADEERN Nc1cccc2ncc(CS)n12 258685049 573496041 /nfs/dbraw/zinc/49/60/41/573496041.db2.gz YTZVWBMLFXBJDR-UHFFFAOYSA-N 0 0 179.248 1.346 10 30 ADEERN C=CCOC(=O)[C@H](CCC)N(C)C 308397513 573496064 /nfs/dbraw/zinc/49/60/64/573496064.db2.gz FFEKJQNCKPQWEH-VIFPVBQESA-N 0 0 185.267 1.446 10 30 ADEERN N#Cc1ccc(-n2cccn2)cc1O 166332631 573502886 /nfs/dbraw/zinc/50/28/86/573502886.db2.gz IZENNFOLHINJFO-UHFFFAOYSA-N 0 0 185.186 1.450 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)COCC 714960945 573502900 /nfs/dbraw/zinc/50/29/00/573502900.db2.gz PPDUPCSRIQKZDL-BDAKNGLRSA-N 0 0 158.241 1.596 10 30 ADEERN Cc1cc2c(C#N)nccc2cn1 259480738 573502926 /nfs/dbraw/zinc/50/29/26/573502926.db2.gz AGXRCMXLCAACJL-UHFFFAOYSA-N 0 0 169.187 1.810 10 30 ADEERN Cc1cc([C@H]2CN[C@H](C#N)C2)co1 259479496 573502933 /nfs/dbraw/zinc/50/29/33/573502933.db2.gz AEIBBYSMPOTUCD-SCZZXKLOSA-N 0 0 176.219 1.557 10 30 ADEERN N#Cc1ccc(N2C=NCC2)cc1 258050439 573502949 /nfs/dbraw/zinc/50/29/49/573502949.db2.gz RFEGWSDXTZFESJ-UHFFFAOYSA-N 0 0 171.203 1.407 10 30 ADEERN Cc1cnc(CCC(=O)C#N)o1 259479368 573502954 /nfs/dbraw/zinc/50/29/54/573502954.db2.gz ACZLYBYIAHFJEZ-UHFFFAOYSA-N 0 0 164.164 1.008 10 30 ADEERN Cc1cn(C)c2c1CC[C@@H](C#N)C2 259480817 573502977 /nfs/dbraw/zinc/50/29/77/573502977.db2.gz AIVRNCQPYQHFDI-SECBINFHSA-N 0 0 174.247 1.962 10 30 ADEERN O=S(=O)(CS)C1CCCC1 259110607 573502994 /nfs/dbraw/zinc/50/29/94/573502994.db2.gz ASBVHLGSZXXTCC-UHFFFAOYSA-N 0 0 180.294 1.231 10 30 ADEERN CCCCC(C)N=Nc1nc[nH]n1 308397889 573503022 /nfs/dbraw/zinc/50/30/22/573503022.db2.gz FMIAQWOEBRJKLM-UHFFFAOYSA-N 0 0 181.243 1.783 10 30 ADEERN Cc1ccc(C2(S)COC2)o1 259110388 573503026 /nfs/dbraw/zinc/50/30/26/573503026.db2.gz FZAXQICVHLCVNW-UHFFFAOYSA-N 0 0 170.233 1.743 10 30 ADEERN Cn1ccc(C=NNCC2CC2)c1 308398045 573503064 /nfs/dbraw/zinc/50/30/64/573503064.db2.gz GPSJHISIDGHLTC-UHFFFAOYSA-N 0 0 177.251 1.359 10 30 ADEERN N#Cc1cc(C(=O)C2CCCC2)[nH]n1 259477937 573503083 /nfs/dbraw/zinc/50/30/83/573503083.db2.gz NLEPQLOYHIGZEY-UHFFFAOYSA-N 0 0 189.218 1.654 10 30 ADEERN C=CC[C@H](C)[C@H](O)C1(O)CCCC1 714960659 573503134 /nfs/dbraw/zinc/50/31/34/573503134.db2.gz NBURUWXJWNTANW-UWVGGRQHSA-N 0 0 184.279 1.865 10 30 ADEERN Cc1cc([C@@H](C)[C@@H](C)C#N)[nH]n1 259480758 573503153 /nfs/dbraw/zinc/50/31/53/573503153.db2.gz AHMIXCJUHZKDQO-XPUUQOCRSA-N 0 0 163.224 1.981 10 30 ADEERN CCO[C@H](C)C(=O)O[C@@H](C)CC#N 308398805 573503214 /nfs/dbraw/zinc/50/32/14/573503214.db2.gz FZMFLOJVCHSXHT-JGVFFNPUSA-N 0 0 185.223 1.257 10 30 ADEERN Cc1ccc(CCN(C)[C@H](C)C#N)o1 258710999 573503221 /nfs/dbraw/zinc/50/32/21/573503221.db2.gz FHWRDQZPRDRZEW-SECBINFHSA-N 0 0 192.262 1.974 10 30 ADEERN C[C@@H](CC#N)Nc1ccn(C)n1 78514319 573503235 /nfs/dbraw/zinc/50/32/35/573503235.db2.gz WDOLGEVNVDGMSY-ZETCQYMHSA-N 0 0 164.212 1.134 10 30 ADEERN C=CCOC(=O)c1ccc(F)cn1 308398563 573503267 /nfs/dbraw/zinc/50/32/67/573503267.db2.gz GUDUTNILYVGDNG-UHFFFAOYSA-N 0 0 181.166 1.564 10 30 ADEERN CN1CC(=O)C(C#N)=C1c1cccnc1 259479840 573503279 /nfs/dbraw/zinc/50/32/79/573503279.db2.gz QZJKXPMUTYJXRH-UHFFFAOYSA-N 0 0 199.213 1.664 10 30 ADEERN CN(Cc1ccccc1F)C(=O)C#N 258717259 573503292 /nfs/dbraw/zinc/50/32/92/573503292.db2.gz PCQIHZGSRQPIHX-UHFFFAOYSA-N 0 0 192.193 1.308 10 30 ADEERN Cc1cc(CCC=O)cc(C#N)c1O 258050446 573503336 /nfs/dbraw/zinc/50/33/36/573503336.db2.gz KOVDMBLKVFAVBZ-UHFFFAOYSA-N 0 0 189.214 1.704 10 30 ADEERN CCO[C@@H](C)C(=O)O[C@@H](C)CC#N 308398807 573503359 /nfs/dbraw/zinc/50/33/59/573503359.db2.gz FZMFLOJVCHSXHT-YUMQZZPRSA-N 0 0 185.223 1.257 10 30 ADEERN Cc1cc(C)c(CNO)cc1C#N 258048327 573503366 /nfs/dbraw/zinc/50/33/66/573503366.db2.gz QYKNZZZOVBJSRF-UHFFFAOYSA-N 0 0 176.219 1.654 10 30 ADEERN Cc1cc([C@@H]2CN[C@H](C#N)C2)co1 259479503 573503428 /nfs/dbraw/zinc/50/34/28/573503428.db2.gz AEIBBYSMPOTUCD-WPRPVWTQSA-N 0 0 176.219 1.557 10 30 ADEERN CO[C@](C)(C=O)c1ccccc1F 257822105 573503434 /nfs/dbraw/zinc/50/34/34/573503434.db2.gz GCXIBCXQKJYXAE-SNVBAGLBSA-N 0 0 182.194 1.886 10 30 ADEERN CCO[C@H](C)C(=O)O[C@H](C)CC#N 308398804 573503453 /nfs/dbraw/zinc/50/34/53/573503453.db2.gz FZMFLOJVCHSXHT-HTQZYQBOSA-N 0 0 185.223 1.257 10 30 ADEERN C[C@@H]1COc2c(CC=O)cccc21 258048512 573503500 /nfs/dbraw/zinc/50/35/00/573503500.db2.gz LABWHUWVAYJARF-MRVPVSSYSA-N 0 0 176.215 1.924 10 30 ADEERN C=CC[C@H](C)[C@@H](O)COCC 714960950 573503538 /nfs/dbraw/zinc/50/35/38/573503538.db2.gz PPDUPCSRIQKZDL-IUCAKERBSA-N 0 0 158.241 1.596 10 30 ADEERN Cc1ccccc1[C@H](N)C=O 259479348 573503602 /nfs/dbraw/zinc/50/36/02/573503602.db2.gz SFTZOBFAXJKBFS-SECBINFHSA-N 0 0 149.193 1.194 10 30 ADEERN C=CCNN=C(CC)COC 393585589 573503606 /nfs/dbraw/zinc/50/36/06/573503606.db2.gz DIMGQNVWUZOBHW-UHFFFAOYSA-N 0 0 156.229 1.174 10 30 ADEERN CCc1ccn2ncc(C#N)c2c1 259480827 573505576 /nfs/dbraw/zinc/50/55/76/573505576.db2.gz AJDCJGOVMKSHBO-UHFFFAOYSA-N 0 0 171.203 1.768 10 30 ADEERN C/C=C/C(=O)N[C@H]1CCC[C@@H]1C#N 86592205 573505614 /nfs/dbraw/zinc/50/56/14/573505614.db2.gz MNXUSGFTYDVHRH-DTBGECHCSA-N 0 0 178.235 1.371 10 30 ADEERN C#CCOc1ccc2ncoc2c1 259481321 573505626 /nfs/dbraw/zinc/50/56/26/573505626.db2.gz OPRZESRPTQZYSM-UHFFFAOYSA-N 0 0 173.171 1.840 10 30 ADEERN CN1CCC[C@@H]1c1nc(CC=O)co1 258048826 573504871 /nfs/dbraw/zinc/50/48/71/573504871.db2.gz KTEPJWDGTQFFLY-SECBINFHSA-N 0 0 194.234 1.183 10 30 ADEERN O=C1C=C[C@H](S)S1 222689973 573504875 /nfs/dbraw/zinc/50/48/75/573504875.db2.gz GLMSEZFQGKAPSB-SCSAIBSYSA-N 0 0 132.209 1.072 10 30 ADEERN O=C[C@H]1Cc2c(O)cccc21 258501038 573504906 /nfs/dbraw/zinc/50/49/06/573504906.db2.gz KVKOYDQBUROXSA-ZCFIWIBFSA-N 0 0 148.161 1.231 10 30 ADEERN C[C@@]12CC=CC[C@@H]1CC(=O)C2=O 238419014 573504930 /nfs/dbraw/zinc/50/49/30/573504930.db2.gz POTUEOYUYABQAH-GMSGAONNSA-N 0 0 164.204 1.984 10 30 ADEERN C/C=C/C(=O)N[C@@H]1CCC[C@@H]1C#N 86592204 573505006 /nfs/dbraw/zinc/50/50/06/573505006.db2.gz MNXUSGFTYDVHRH-HBMQMAGWSA-N 0 0 178.235 1.371 10 30 ADEERN C=C[C@@]1(C(=O)OCC)CCCC1=NO 308399955 573505007 /nfs/dbraw/zinc/50/50/07/573505007.db2.gz VRXYSUVCXZSWNJ-SNVBAGLBSA-N 0 0 197.234 1.736 10 30 ADEERN Cc1cn2c(n1)[nH]c1cc(C#N)[nH]c12 259479813 573505072 /nfs/dbraw/zinc/50/50/72/573505072.db2.gz BTSGVWSZDCOFDX-UHFFFAOYSA-N 0 0 185.190 1.324 10 30 ADEERN O=CC/C=C\c1ccccn1 258049173 573505098 /nfs/dbraw/zinc/50/50/98/573505098.db2.gz DAIUUGOJXJFFMB-KXFIGUGUSA-N 0 0 147.177 1.684 10 30 ADEERN C=CCNC(=O)NCC1(F)CCC1 308399576 573505134 /nfs/dbraw/zinc/50/51/34/573505134.db2.gz HMSAKCGEYLSQQG-UHFFFAOYSA-N 0 0 186.230 1.364 10 30 ADEERN C[C@@H](S)C(CO)[C@@H](C)S 238419976 573505165 /nfs/dbraw/zinc/50/51/65/573505165.db2.gz URPUHXBOBXWVHS-RFZPGFLSSA-N 0 0 166.311 1.232 10 30 ADEERN O[C@H](CCS)c1ccncc1 259109593 573505207 /nfs/dbraw/zinc/50/52/07/573505207.db2.gz KIZSHUDRQVJOBC-MRVPVSSYSA-N 0 0 169.249 1.435 10 30 ADEERN C[C@@H](S)C(C)(C)c1nccc(=O)[nH]1 238419945 573505217 /nfs/dbraw/zinc/50/52/17/573505217.db2.gz HXNDPNIOHSXMKE-ZCFIWIBFSA-N 0 0 198.291 1.366 10 30 ADEERN C[C@@H]1O[C@@H]1[C@@H]1CC=CC[C@@H]1C=O 238419180 573505262 /nfs/dbraw/zinc/50/52/62/573505262.db2.gz CDDWNDXDZSVJSS-JLIMGVALSA-N 0 0 166.220 1.555 10 30 ADEERN O=CCNc1ccc2c(c1)OCO2 258711213 573505279 /nfs/dbraw/zinc/50/52/79/573505279.db2.gz SJJAHKLJDRVJAH-UHFFFAOYSA-N 0 0 179.175 1.026 10 30 ADEERN C[C@@H](O)C(=O)/C=C/c1ccco1 238419726 573505282 /nfs/dbraw/zinc/50/52/82/573505282.db2.gz WNWSFIKSUSTDIS-SMMXGFFBSA-N 0 0 166.176 1.243 10 30 ADEERN C/C=C/C(=O)N[C@H]1CCC[C@H]1C#N 86592208 573505330 /nfs/dbraw/zinc/50/53/30/573505330.db2.gz MNXUSGFTYDVHRH-WIYOPTIVSA-N 0 0 178.235 1.371 10 30 ADEERN COC(C)(C)CN(CCC#N)C1CC1 393639152 573505334 /nfs/dbraw/zinc/50/53/34/573505334.db2.gz PGXPJXIZRYTYTL-UHFFFAOYSA-N 0 0 196.294 1.789 10 30 ADEERN Cc1cc(O)cc(CC#N)c1F 258050443 573505366 /nfs/dbraw/zinc/50/53/66/573505366.db2.gz RFGULCJNUBFMKV-UHFFFAOYSA-N 0 0 165.167 1.906 10 30 ADEERN C[C@@H](S)C(=O)[C@@H](C)S 238419852 573505375 /nfs/dbraw/zinc/50/53/75/573505375.db2.gz KTNMNBJKCYYVEX-QWWZWVQMSA-N 0 0 150.268 1.192 10 30 ADEERN CN1C[C@@H](C#N)[C@H](c2cccnc2)C1 259479475 573505377 /nfs/dbraw/zinc/50/53/77/573505377.db2.gz BSNQZKKMUVAFKG-MNOVXSKESA-N 0 0 187.246 1.250 10 30 ADEERN C=CC[C@@H](C)[C@H](O)C1(O)CCCC1 714960662 573505384 /nfs/dbraw/zinc/50/53/84/573505384.db2.gz NBURUWXJWNTANW-ZJUUUORDSA-N 0 0 184.279 1.865 10 30 ADEERN Cc1ncc2c(n1)CS[C@@H]2C#N 259480720 573505396 /nfs/dbraw/zinc/50/53/96/573505396.db2.gz AGNACVVEPNYLIA-MRVPVSSYSA-N 0 0 177.232 1.597 10 30 ADEERN C#CCCCc1nc(N(C)C)no1 308400066 573505433 /nfs/dbraw/zinc/50/54/33/573505433.db2.gz GPAYJBYYBVTFAO-UHFFFAOYSA-N 0 0 179.223 1.092 10 30 ADEERN N#Cc1ocnc1Cc1ccco1 259479505 573505441 /nfs/dbraw/zinc/50/54/41/573505441.db2.gz AEIFCJPNCSGESG-UHFFFAOYSA-N 0 0 174.159 1.730 10 30 ADEERN N#C[C@@H](N)Cc1ccc(Cl)s1 259109771 573505486 /nfs/dbraw/zinc/50/54/86/573505486.db2.gz QVVVBCDPXSLPQX-YFKPBYRVSA-N 0 0 186.667 1.795 10 30 ADEERN C[C@@H]1CC(C)(C)NC(=O)[C@H]1C#N 238420085 573505511 /nfs/dbraw/zinc/50/55/11/573505511.db2.gz IVYLOWJYJIETRU-RQJHMYQMSA-N 0 0 166.224 1.061 10 30 ADEERN CCc1nc(C2(C#N)CC2)[nH]c1C 258817887 573606620 /nfs/dbraw/zinc/60/66/20/573606620.db2.gz YLOYBTZWPCZZSE-UHFFFAOYSA-N 0 0 175.235 1.836 10 30 ADEERN N#CCc1nc(-c2ccco2)ns1 259524663 573606652 /nfs/dbraw/zinc/60/66/52/573606652.db2.gz BCYBHGJIPOUUIQ-UHFFFAOYSA-N 0 0 191.215 1.864 10 30 ADEERN C=CC#Cc1cc(O)ccc1O 147326232 573606653 /nfs/dbraw/zinc/60/66/53/573606653.db2.gz PPPUIEZVAHKOTL-UHFFFAOYSA-N 0 0 160.172 1.635 10 30 ADEERN CC[C@@H]([NH3+])C1(C#N)CC1 259141237 573606675 /nfs/dbraw/zinc/60/66/75/573606675.db2.gz BENAITUKSVDBLE-ZCFIWIBFSA-N 0 0 124.187 1.027 10 30 ADEERN Cc1ccc(C(=O)C2(C#N)COC2)o1 259123948 573606697 /nfs/dbraw/zinc/60/66/97/573606697.db2.gz LZXQUIVIYFIZAX-UHFFFAOYSA-N 0 0 191.186 1.311 10 30 ADEERN N#CC1(CNc2cc[nH]c2)CC1 258818216 573606720 /nfs/dbraw/zinc/60/67/20/573606720.db2.gz CBKBZTQLNXGHHM-UHFFFAOYSA-N 0 0 161.208 1.730 10 30 ADEERN COCc1nc2c([nH]1)C[C@H](C#N)CC2 259524794 573606757 /nfs/dbraw/zinc/60/67/57/573606757.db2.gz BFYQZWRQBHCBTG-SSDOTTSWSA-N 0 0 191.234 1.185 10 30 ADEERN CN(C1CCC1)C(C)(C)C#N 258819355 573606758 /nfs/dbraw/zinc/60/67/58/573606758.db2.gz OVFAZLGNARJEKT-UHFFFAOYSA-N 0 0 152.241 1.773 10 30 ADEERN CC(C)c1[nH]c2c(c1C#N)CNC2 259479141 573506623 /nfs/dbraw/zinc/50/66/23/573506623.db2.gz AAHWMUUVDIUROJ-UHFFFAOYSA-N 0 0 175.235 1.613 10 30 ADEERN C/C(=N\OCc1ccccc1)[C@H](C)O 238419220 573506630 /nfs/dbraw/zinc/50/66/30/573506630.db2.gz LRSCHPDUAFPWER-LZAIMSLLSA-N 0 0 193.246 1.960 10 30 ADEERN Cn1cc2c(n1)CC[C@@H](C#N)C21CC1 259479259 573506649 /nfs/dbraw/zinc/50/66/49/573506649.db2.gz BRYHJLXJYUDDND-QMMMGPOBSA-N 0 0 187.246 1.538 10 30 ADEERN CC(C)(CNC(=O)C#N)C1CCCC1 258715064 573506696 /nfs/dbraw/zinc/50/66/96/573506696.db2.gz PAMHDKJVCBIYGE-UHFFFAOYSA-N 0 0 194.278 1.843 10 30 ADEERN N#CCCC(=O)NCC1CCCC1 258715059 573506718 /nfs/dbraw/zinc/50/67/18/573506718.db2.gz PAJIDNGCCYCUQZ-UHFFFAOYSA-N 0 0 180.251 1.597 10 30 ADEERN O=C[C@@H]1Cc2c(O)cccc21 258501030 573506734 /nfs/dbraw/zinc/50/67/34/573506734.db2.gz KVKOYDQBUROXSA-LURJTMIESA-N 0 0 148.161 1.231 10 30 ADEERN Cc1cc(CNC(=O)C#N)ccc1F 258717464 573506819 /nfs/dbraw/zinc/50/68/19/573506819.db2.gz PECHIQDXKSSINO-UHFFFAOYSA-N 0 0 192.193 1.274 10 30 ADEERN CN1CCC[C@H]1c1nc(CC=O)co1 258048828 573506820 /nfs/dbraw/zinc/50/68/20/573506820.db2.gz KTEPJWDGTQFFLY-VIFPVBQESA-N 0 0 194.234 1.183 10 30 ADEERN C=CCC[C@H](C)OC(=O)CCOC 308399808 573506845 /nfs/dbraw/zinc/50/68/45/573506845.db2.gz GKHXDUKGIPOWME-VIFPVBQESA-N 0 0 186.251 1.921 10 30 ADEERN CC(C)(O)c1cc(C#N)c(O)cc1O 258050473 573506846 /nfs/dbraw/zinc/50/68/46/573506846.db2.gz KPUDOYXPLRBLOZ-UHFFFAOYSA-N 0 0 193.202 1.197 10 30 ADEERN N#Cc1ccc(C=NNC2CC2)o1 308400014 573506854 /nfs/dbraw/zinc/50/68/54/573506854.db2.gz HRYBAYPJXXWAFO-UHFFFAOYSA-N 0 0 175.191 1.237 10 30 ADEERN Cc1n[nH]cc1[C@H]1CCN[C@H](C#N)C1 259613409 573506886 /nfs/dbraw/zinc/50/68/86/573506886.db2.gz GWJYURDSJVOINQ-IUCAKERBSA-N 0 0 190.250 1.077 10 30 ADEERN C[C@@H]1C[C@@H](C)OC([C@@H](C)C=O)O1 238419796 573506956 /nfs/dbraw/zinc/50/69/56/573506956.db2.gz ZLQSGUSPWKQXKV-XLPZGREQSA-N 0 0 172.224 1.361 10 30 ADEERN C#CCCOC(=O)[C@@H]1CC[C@H](F)C1 308400019 573506958 /nfs/dbraw/zinc/50/69/58/573506958.db2.gz HSKYQUKFCUAKSQ-BDAKNGLRSA-N 0 0 184.210 1.691 10 30 ADEERN C[C@@H](S)CC(=O)[C@@H](C)CS 238420090 573506975 /nfs/dbraw/zinc/50/69/75/573506975.db2.gz YKLPBFGFBGSAFV-NTSWFWBYSA-N 0 0 178.322 1.830 10 30 ADEERN CC(C)(C)c1[nH]nc(C#N)c1N 259479155 573506977 /nfs/dbraw/zinc/50/69/77/573506977.db2.gz AAIQDGIZLSBDKP-UHFFFAOYSA-N 0 0 164.212 1.161 10 30 ADEERN CN(C)c1ccn2ncc(C#N)c2c1 259480259 573507000 /nfs/dbraw/zinc/50/70/00/573507000.db2.gz BVMFGMMROLNFCF-UHFFFAOYSA-N 0 0 186.218 1.272 10 30 ADEERN N#Cc1cc(Nc2ccc[nH]2)ncn1 258714159 573508443 /nfs/dbraw/zinc/50/84/43/573508443.db2.gz FZTBXUPMFBBMIS-UHFFFAOYSA-N 0 0 185.190 1.420 10 30 ADEERN C[C@H](O)c1ccnc(C#N)c1 107324637 573508451 /nfs/dbraw/zinc/50/84/51/573508451.db2.gz HVRQVFLVOBCUGO-LURJTMIESA-N 0 0 148.165 1.007 10 30 ADEERN N#C[C@H]1SCCc2scnc21 259482969 573508470 /nfs/dbraw/zinc/50/84/70/573508470.db2.gz CDGXFXWDAKEVSB-ZCFIWIBFSA-N 0 0 182.273 1.997 10 30 ADEERN C=CCN(CC)C(=O)N[C@@H](C)CF 308396068 573508510 /nfs/dbraw/zinc/50/85/10/573508510.db2.gz DMMZWFSKPVZXLR-QMMMGPOBSA-N 0 0 188.246 1.562 10 30 ADEERN CN(c1ccccn1)C(C)(C)C#N 258708172 573508519 /nfs/dbraw/zinc/50/85/19/573508519.db2.gz FEKOFCFZLNUANI-UHFFFAOYSA-N 0 0 175.235 1.820 10 30 ADEERN CCN(C)N=CC[C@@H](C)C(=O)OC 308400509 573508596 /nfs/dbraw/zinc/50/85/96/573508596.db2.gz IEBFGVRHAKILCL-MRVPVSSYSA-N 0 0 186.255 1.123 10 30 ADEERN C=CCOC(=O)c1ccc(F)nc1 308399532 573508603 /nfs/dbraw/zinc/50/86/03/573508603.db2.gz HJNFDSRULDPTQX-UHFFFAOYSA-N 0 0 181.166 1.564 10 30 ADEERN C#CCCOC(=O)[C@H]1CC[C@H](F)C1 308400025 573508607 /nfs/dbraw/zinc/50/86/07/573508607.db2.gz HSKYQUKFCUAKSQ-IUCAKERBSA-N 0 0 184.210 1.691 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@](C)(O)CC 714961252 573508617 /nfs/dbraw/zinc/50/86/17/573508617.db2.gz SQCGEHHAKAVJCL-LPEHRKFASA-N 0 0 172.268 1.721 10 30 ADEERN C#CC[N@H+](C)CCc1ccc(N)cc1 130303139 573507910 /nfs/dbraw/zinc/50/79/10/573507910.db2.gz BNGOVIUENDCMFA-UHFFFAOYSA-N 0 0 188.274 1.376 10 30 ADEERN C#CC(=O)NCCSC1CCCC1 308399587 573507916 /nfs/dbraw/zinc/50/79/16/573507916.db2.gz HNQWYNZHAAAVSW-UHFFFAOYSA-N 0 0 197.303 1.412 10 30 ADEERN C[C@@H]1O[C@@H]1NC(=O)c1ccccc1 238418963 573507919 /nfs/dbraw/zinc/50/79/19/573507919.db2.gz JRWYOTBCJQNMAN-XVKPBYJWSA-N 0 0 177.203 1.161 10 30 ADEERN N#C[C@@H](OC(=O)CC1CC1)C1CC1 308396102 573508033 /nfs/dbraw/zinc/50/80/33/573508033.db2.gz DOOXUMKCJXLZEO-SECBINFHSA-N 0 0 179.219 1.632 10 30 ADEERN N#C[C@H](OC(=O)CC1CC1)C1CC1 308396103 573508048 /nfs/dbraw/zinc/50/80/48/573508048.db2.gz DOOXUMKCJXLZEO-VIFPVBQESA-N 0 0 179.219 1.632 10 30 ADEERN CCn1c(C)cc(/C=N/O)c1C 86592193 573508050 /nfs/dbraw/zinc/50/80/50/573508050.db2.gz RPLASGZLKZHMEF-UXBLZVDNSA-N 0 0 166.224 1.933 10 30 ADEERN Cc1coc(C)c1CC=O 107323995 573508080 /nfs/dbraw/zinc/50/80/80/573508080.db2.gz RIQDDRVBVKGENK-UHFFFAOYSA-N 0 0 138.166 1.638 10 30 ADEERN C[C@H](CS)C(=O)C[C@@H](C)S 238420106 573508132 /nfs/dbraw/zinc/50/81/32/573508132.db2.gz YKLPBFGFBGSAFV-PHDIDXHHSA-N 0 0 178.322 1.830 10 30 ADEERN C/C(=N/C[C@H](C)O)c1ccccc1 238419940 573508152 /nfs/dbraw/zinc/50/81/52/573508152.db2.gz GHFHURFOTUKDAA-ZJVCQKQLSA-N 0 0 177.247 1.876 10 30 ADEERN CN(Cc1ccc(F)cc1)C(=O)C#N 258710694 573508199 /nfs/dbraw/zinc/50/81/99/573508199.db2.gz OMQHDYCKMYDGKT-UHFFFAOYSA-N 0 0 192.193 1.308 10 30 ADEERN C#C[C@@H](C)Oc1ccccc1N 238418852 573508210 /nfs/dbraw/zinc/50/82/10/573508210.db2.gz NGUOPZVGTRZASR-MRVPVSSYSA-N 0 0 161.204 1.669 10 30 ADEERN C#CCCOC(=O)c1ccncc1 308399572 573508214 /nfs/dbraw/zinc/50/82/14/573508214.db2.gz HMNDQTNKWNXPBJ-UHFFFAOYSA-N 0 0 175.187 1.262 10 30 ADEERN C[C@H](C=O)Cc1cocn1 238419095 573508225 /nfs/dbraw/zinc/50/82/25/573508225.db2.gz ZLIOWGWDGDBGPI-LURJTMIESA-N 0 0 139.154 1.052 10 30 ADEERN N#Cc1cnc(-n2ccnc2)s1 259482410 573508260 /nfs/dbraw/zinc/50/82/60/573508260.db2.gz AMIDAKYEQKNNJB-UHFFFAOYSA-N 0 0 176.204 1.200 10 30 ADEERN Cc1cnc(CCC=O)o1 107324093 573508276 /nfs/dbraw/zinc/50/82/76/573508276.db2.gz JSAIXRISJHFTBE-UHFFFAOYSA-N 0 0 139.154 1.115 10 30 ADEERN N#CCOC(=O)COC1CCCC1 308399554 573508313 /nfs/dbraw/zinc/50/83/13/573508313.db2.gz HLCWWDBRHXCNJK-UHFFFAOYSA-N 0 0 183.207 1.012 10 30 ADEERN Cc1n[nH]cc1-c1[nH]c(C#N)cc1N 259482980 573508319 /nfs/dbraw/zinc/50/83/19/573508319.db2.gz CDPVEDSDHWQPPU-UHFFFAOYSA-N 0 0 187.206 1.167 10 30 ADEERN C=CC[C@H]1C=CSC1=O 222690235 573508328 /nfs/dbraw/zinc/50/83/28/573508328.db2.gz DDSGVYAPDVLTET-LURJTMIESA-N 0 0 140.207 1.966 10 30 ADEERN Cc1cnc(CCC#N)o1 107323884 573508343 /nfs/dbraw/zinc/50/83/43/573508343.db2.gz QQBKNZJOCSZFJM-UHFFFAOYSA-N 0 0 136.154 1.439 10 30 ADEERN CN[C@@H](C#N)c1ccc(OC)c(F)c1 83445845 573508353 /nfs/dbraw/zinc/50/83/53/573508353.db2.gz KAWUPSSBOJIIJD-VIFPVBQESA-N 0 0 194.209 1.618 10 30 ADEERN CCn1c(C#N)cnc1SC 259482365 573508378 /nfs/dbraw/zinc/50/83/78/573508378.db2.gz AKRNBZBEMXJRKM-UHFFFAOYSA-N 0 0 167.237 1.497 10 30 ADEERN CC(C)c1n[nH]cc1CC=O 107325461 573514801 /nfs/dbraw/zinc/51/48/01/573514801.db2.gz SPJVPXCFWQSXTO-UHFFFAOYSA-N 0 0 152.197 1.275 10 30 ADEERN C/C(=N/C[C@@H](C)O)c1ccccc1 238422745 573514804 /nfs/dbraw/zinc/51/48/04/573514804.db2.gz GHFHURFOTUKDAA-IHHQEMEHSA-N 0 0 177.247 1.876 10 30 ADEERN CC(=O)OC1=C(C)C[C@@H](C)C1=O 238422450 573514867 /nfs/dbraw/zinc/51/48/67/573514867.db2.gz FYWQKTPVVJLSQS-RXMQYKEDSA-N 0 0 168.192 1.432 10 30 ADEERN CC(N)=C1C=CSC1=O 211869819 573514882 /nfs/dbraw/zinc/51/48/82/573514882.db2.gz REWCHLMRLKVLPT-SNAWJCMRSA-N 0 0 141.195 1.006 10 30 ADEERN N#CC1(c2c[nH]c3ccccc23)COC1 258723021 573514093 /nfs/dbraw/zinc/51/40/93/573514093.db2.gz OPHICXZDMUOOPO-UHFFFAOYSA-N 0 0 198.225 1.959 10 30 ADEERN C#CCCOC(=O)[C@H]1C[C@@H]1C1CC1 308396977 573514105 /nfs/dbraw/zinc/51/41/05/573514105.db2.gz FMCAIGZPCVWKQV-ZJUUUORDSA-N 0 0 178.231 1.599 10 30 ADEERN Cc1ccc(C)c(NCC=O)c1 258723809 573514114 /nfs/dbraw/zinc/51/41/14/573514114.db2.gz UIXBNXBZRQSAPH-UHFFFAOYSA-N 0 0 163.220 1.914 10 30 ADEERN CCO[C@H]1CCC[C@](C#N)(NC)C1 86604182 573514155 /nfs/dbraw/zinc/51/41/55/573514155.db2.gz GYLLAQCWFOTZMK-UWVGGRQHSA-N 0 0 182.267 1.447 10 30 ADEERN N#Cc1ccc(CCC=NN)cc1 308397282 573514211 /nfs/dbraw/zinc/51/42/11/573514211.db2.gz FPNAYWATLFFMMF-UHFFFAOYSA-N 0 0 173.219 1.435 10 30 ADEERN CC(N=Nc1ccccc1)[C@@H](C)O 238422082 573514245 /nfs/dbraw/zinc/51/42/45/573514245.db2.gz LGWYTABZURXCGT-FJUNDMEASA-N 0 0 178.235 1.855 10 30 ADEERN CN(C(=O)CCC=O)C1CCCC1 308397121 573514328 /nfs/dbraw/zinc/51/43/28/573514328.db2.gz DWSCFQQPRBLFLW-UHFFFAOYSA-N 0 0 183.251 1.367 10 30 ADEERN C[C@@H](O)C/N=C/C#Cc1ccccc1 238422778 573514380 /nfs/dbraw/zinc/51/43/80/573514380.db2.gz QTUHGZAWOFGIRE-VSXLWIIGSA-N 0 0 187.242 1.490 10 30 ADEERN C[C@@H]([NH3+])c1cc(F)ccc1C#N 238422354 573514396 /nfs/dbraw/zinc/51/43/96/573514396.db2.gz SJJAJVHWOIURMF-ZCFIWIBFSA-N 0 0 164.183 1.717 10 30 ADEERN CO[C@H]1CCC[C@](C#N)(NC(C)C)C1 86604164 573514410 /nfs/dbraw/zinc/51/44/10/573514410.db2.gz GMCDLHPHUMNQKV-QWRGUYRKSA-N 0 0 196.294 1.836 10 30 ADEERN C[C@H](CC#N)N(C)[C@@H]1CCCC(=O)C1 86601264 573514458 /nfs/dbraw/zinc/51/44/58/573514458.db2.gz ITAOEBRGYNZRJO-NXEZZACHSA-N 0 0 194.278 1.732 10 30 ADEERN C#CCCOC(=O)[C@@H]1C[C@H]1C1CC1 308396976 573514468 /nfs/dbraw/zinc/51/44/68/573514468.db2.gz FMCAIGZPCVWKQV-VHSXEESVSA-N 0 0 178.231 1.599 10 30 ADEERN Cc1ncn2c1CC[C@@H](CC#N)C2 259484852 573514546 /nfs/dbraw/zinc/51/45/46/573514546.db2.gz AQIUSPXEHKOANM-VIFPVBQESA-N 0 0 175.235 1.668 10 30 ADEERN CC(C)(C)CCNC(=O)CCC#N 258719384 573514552 /nfs/dbraw/zinc/51/45/52/573514552.db2.gz PLZZMWQTDXNEIN-UHFFFAOYSA-N 0 0 182.267 1.843 10 30 ADEERN C[C@]12C=C[C@](C#N)(C1)C(=O)CC2 238422820 573514617 /nfs/dbraw/zinc/51/46/17/573514617.db2.gz DYMCDZWQTXPWOR-VHSXEESVSA-N 0 0 161.204 1.825 10 30 ADEERN C[C@@H](O)C/N=C/C(F)(F)F 238422795 573514660 /nfs/dbraw/zinc/51/46/60/573514660.db2.gz NHQJTNXHGYWTNW-UGTDVNPESA-N 0 0 155.119 1.000 10 30 ADEERN N#Cc1c[nH]c(Cc2ccco2)n1 259484873 573514678 /nfs/dbraw/zinc/51/46/78/573514678.db2.gz AQLKHUCQOTXTJE-UHFFFAOYSA-N 0 0 173.175 1.465 10 30 ADEERN CCc1nccn1-c1ccnc(C#N)c1 61815240 573514680 /nfs/dbraw/zinc/51/46/80/573514680.db2.gz YENDZLSIKLXZJG-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN C=CC[NH2+]CC1(C(=O)[O-])CCC1 258728211 573514694 /nfs/dbraw/zinc/51/46/94/573514694.db2.gz UXUUWDZVUVCQSV-UHFFFAOYSA-N 0 0 169.224 1.017 10 30 ADEERN C=C(C)[C@]1(O)CC[C@@H](C)OC1 401942160 573514706 /nfs/dbraw/zinc/51/47/06/573514706.db2.gz GWKZOAFCFCXDFH-BDAKNGLRSA-N 0 0 156.225 1.493 10 30 ADEERN N#Cc1ccc(N)c2occc12 259614042 573522088 /nfs/dbraw/zinc/52/20/88/573522088.db2.gz FDLYBGAWDWGUSW-UHFFFAOYSA-N 0 0 158.160 1.887 10 30 ADEERN N#Cc1nc(-c2cc[nH]n2)[nH]c1C1CC1 259485543 573522139 /nfs/dbraw/zinc/52/21/39/573522139.db2.gz OGKJLTLOIZBRCU-UHFFFAOYSA-N 0 0 199.217 1.549 10 30 ADEERN Cn1cc(N)c(-c2cccc(C#N)c2)n1 135733863 573521415 /nfs/dbraw/zinc/52/14/15/573521415.db2.gz LQYPXFUNORJKBR-UHFFFAOYSA-N 0 0 198.229 1.541 10 30 ADEERN C[C@H](O)CC#CC#CC1(O)CCCC1 238423536 573521448 /nfs/dbraw/zinc/52/14/48/573521448.db2.gz YZKIQFXCOZJHSY-NSHDSACASA-N 0 0 192.258 1.069 10 30 ADEERN N#CCCN(C1CC1)[C@@H]1CCC(=O)C1 86618136 573521465 /nfs/dbraw/zinc/52/14/65/573521465.db2.gz ULOVSCMEVWNMEQ-SNVBAGLBSA-N 0 0 192.262 1.486 10 30 ADEERN N#CC(=O)[C@@H]1CC[C@H]2CCC(=O)[C@H]21 306283020 573521483 /nfs/dbraw/zinc/52/14/83/573521483.db2.gz HWPLXCSRQQLEMT-MHYGZLNHSA-N 0 0 177.203 1.084 10 30 ADEERN O=CCc1cccc2ncoc12 107327133 573521529 /nfs/dbraw/zinc/52/15/29/573521529.db2.gz XLGWIMOXDPTTCQ-UHFFFAOYSA-N 0 0 161.160 1.569 10 30 ADEERN C#CC[C@]1(OC(N)=O)CCC[C@H]1C 238424584 573521565 /nfs/dbraw/zinc/52/15/65/573521565.db2.gz CMAKXZBYRUSPCQ-SCZZXKLOSA-N 0 0 181.235 1.664 10 30 ADEERN CCC[C@H](C)[C@@H](C#N)C(=O)OC 33610329 573521580 /nfs/dbraw/zinc/52/15/80/573521580.db2.gz CGANALKHURZBBC-JGVFFNPUSA-N 0 0 169.224 1.735 10 30 ADEERN CCCC(C)(C)CNC(=O)CC#N 258738389 573521596 /nfs/dbraw/zinc/52/15/96/573521596.db2.gz RVXRQUIQLRHKHP-UHFFFAOYSA-N 0 0 182.267 1.843 10 30 ADEERN C[C@H](C#N)C(F)F 257826726 573521773 /nfs/dbraw/zinc/52/17/73/573521773.db2.gz HJGGKFDLSAOZNM-GSVOUGTGSA-N 0 0 105.087 1.411 10 30 ADEERN C[C@@H](C#N)NCc1cc[nH]c1 258731210 573521814 /nfs/dbraw/zinc/52/18/14/573521814.db2.gz HAHBUPQROZREKJ-ZETCQYMHSA-N 0 0 149.197 1.016 10 30 ADEERN C=CCC[C@H](O)[C@@H]1C[C@H]1C(=O)OCC 308613402 573521825 /nfs/dbraw/zinc/52/18/25/573521825.db2.gz ZHNKOUGRPJBUMJ-BBBLOLIVSA-N 0 0 198.262 1.513 10 30 ADEERN C[C@@H](C#N)NCC1(O)CCCCC1 83466392 573521831 /nfs/dbraw/zinc/52/18/31/573521831.db2.gz OMHWIBBALAUQJG-VIFPVBQESA-N 0 0 182.267 1.183 10 30 ADEERN N#Cc1cc(N)nc(C2CCC2)n1 259485489 573521962 /nfs/dbraw/zinc/52/19/62/573521962.db2.gz YLSHYQVAOSNDRU-UHFFFAOYSA-N 0 0 174.207 1.198 10 30 ADEERN C[C@H](C#N)CN(C)[C@@H]1CCC(=O)C1 86618120 573521982 /nfs/dbraw/zinc/52/19/82/573521982.db2.gz MCQMGIGRYOGKRE-RKDXNWHRSA-N 0 0 180.251 1.199 10 30 ADEERN C[C@H]1CCC[C@](O)(CNCC#N)C1 83469528 573522010 /nfs/dbraw/zinc/52/20/10/573522010.db2.gz PNVDFDZPKDHEPS-VHSXEESVSA-N 0 0 182.267 1.041 10 30 ADEERN CC1CCC(O)(CN[C@@H](C)C#N)CC1 83469089 573522298 /nfs/dbraw/zinc/52/22/98/573522298.db2.gz MORQSDFKTUHYBH-YVNMAJEFSA-N 0 0 196.294 1.429 10 30 ADEERN Cn1c(CC#N)cc2cccnc21 259614002 573522364 /nfs/dbraw/zinc/52/23/64/573522364.db2.gz HKTXFPGIAGBJLR-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN N#CC(=O)[C@@H]1CC[C@@H]2CCC(=O)[C@H]21 306283016 573522367 /nfs/dbraw/zinc/52/23/67/573522367.db2.gz HWPLXCSRQQLEMT-MATHAZKKSA-N 0 0 177.203 1.084 10 30 ADEERN CSc1ccnc(C#N)n1 306289376 573522455 /nfs/dbraw/zinc/52/24/55/573522455.db2.gz OFVMYROSZIVOLH-UHFFFAOYSA-N 0 0 151.194 1.070 10 30 ADEERN C[C@@H]1CCC[C@@](O)(CNCC#N)C1 83469530 573522481 /nfs/dbraw/zinc/52/24/81/573522481.db2.gz PNVDFDZPKDHEPS-ZJUUUORDSA-N 0 0 182.267 1.041 10 30 ADEERN N#CCNCC1(O)CCCCCC1 83470912 573522511 /nfs/dbraw/zinc/52/25/11/573522511.db2.gz OMQTYSYYPHQZDX-UHFFFAOYSA-N 0 0 182.267 1.185 10 30 ADEERN C[C@H](C#N)NCC1(O)CCCCC1 83466393 573522562 /nfs/dbraw/zinc/52/25/62/573522562.db2.gz OMHWIBBALAUQJG-SECBINFHSA-N 0 0 182.267 1.183 10 30 ADEERN C[C@H](O)CC(C)(C)CC=O 238425788 573522573 /nfs/dbraw/zinc/52/25/73/573522573.db2.gz CZVRNPXTEBALES-ZETCQYMHSA-N 0 0 144.214 1.373 10 30 ADEERN COc1ncc([C@@H](C)C#N)s1 259487058 573522613 /nfs/dbraw/zinc/52/26/13/573522613.db2.gz AXTDYKUDQPPAFY-YFKPBYRVSA-N 0 0 168.221 1.779 10 30 ADEERN C[C@@H](CC#N)N(C)[C@@H]1CCC(=O)C1 86618492 573522616 /nfs/dbraw/zinc/52/26/16/573522616.db2.gz SBISNEVCLWXSLL-DTWKUNHWSA-N 0 0 180.251 1.342 10 30 ADEERN CN(C(=O)C#N)c1ccc(F)cc1F 258748697 573522640 /nfs/dbraw/zinc/52/26/40/573522640.db2.gz UDSPHJAIWFKGME-UHFFFAOYSA-N 0 0 196.156 1.451 10 30 ADEERN C[C@@H]1CN(C)C2=C(CCC2)C1=O 238425736 573522649 /nfs/dbraw/zinc/52/26/49/573522649.db2.gz MLWCMMHGRPMQTG-SSDOTTSWSA-N 0 0 165.236 1.575 10 30 ADEERN Cc1nc(-c2nc(C#N)c(C)[nH]2)c[nH]1 259485518 573522690 /nfs/dbraw/zinc/52/26/90/573522690.db2.gz OFOITTDKBVFISR-UHFFFAOYSA-N 0 0 187.206 1.288 10 30 ADEERN C/C=C(/CCC(=O)OCC)C(C)=O 214443252 573522697 /nfs/dbraw/zinc/52/26/97/573522697.db2.gz UWHLWRLFEDBLKJ-WTKPLQERSA-N 0 0 184.235 1.865 10 30 ADEERN CCc1ccc(NC(=O)C#N)cc1 258750444 573522725 /nfs/dbraw/zinc/52/27/25/573522725.db2.gz OFXXNVRLHGSFGK-UHFFFAOYSA-N 0 0 174.203 1.711 10 30 ADEERN C[C@@H](C#N)CN(C)[C@@H]1CCC(=O)C1 86618121 573522738 /nfs/dbraw/zinc/52/27/38/573522738.db2.gz MCQMGIGRYOGKRE-DTWKUNHWSA-N 0 0 180.251 1.199 10 30 ADEERN Cc1ccc(O)c(S[C@H](C)C=O)n1 238425088 573522756 /nfs/dbraw/zinc/52/27/56/573522756.db2.gz UXIIEAVWZDVUIJ-SSDOTTSWSA-N 0 0 197.259 1.775 10 30 ADEERN C[C@@H](O)CC#CC1=CCCC1 238425972 573522779 /nfs/dbraw/zinc/52/27/79/573522779.db2.gz KIPIOTHQFWLTQQ-SECBINFHSA-N 0 0 150.221 1.871 10 30 ADEERN C[C@H]1CCC[C@@](O)(CNCC#N)C1 83469532 573522847 /nfs/dbraw/zinc/52/28/47/573522847.db2.gz PNVDFDZPKDHEPS-UWVGGRQHSA-N 0 0 182.267 1.041 10 30 ADEERN CC1CCC(O)(CNCC#N)CC1 83468952 573522863 /nfs/dbraw/zinc/52/28/63/573522863.db2.gz CKUVTHREXHBXIV-UHFFFAOYSA-N 0 0 182.267 1.041 10 30 ADEERN Cc1ccccc1CN(C)C(=O)C#N 258745160 573522873 /nfs/dbraw/zinc/52/28/73/573522873.db2.gz SXYKGZMSVUSSBE-UHFFFAOYSA-N 0 0 188.230 1.477 10 30 ADEERN O=CCc1cnc2sccn12 107329599 573522903 /nfs/dbraw/zinc/52/29/03/573522903.db2.gz NWEMQPKWPXBGSF-UHFFFAOYSA-N 0 0 166.205 1.137 10 30 ADEERN C[C@@H](C#N)NCC1(O)CCCCCC1 83470935 573522957 /nfs/dbraw/zinc/52/29/57/573522957.db2.gz PSMUDDYYDHZDLC-JTQLQIEISA-N 0 0 196.294 1.573 10 30 ADEERN C=CC[C@H](CC)N[C@H](C)C(=O)OCC 308606301 573522960 /nfs/dbraw/zinc/52/29/60/573522960.db2.gz PQPSJKSBLFKFBS-ZJUUUORDSA-N 0 0 199.294 1.882 10 30 ADEERN C[C@H](C(N)=O)[C@@H](C#N)c1ccccc1 238425953 573522972 /nfs/dbraw/zinc/52/29/72/573522972.db2.gz CQELRTJKPFBICR-WCBMZHEXSA-N 0 0 188.230 1.415 10 30 ADEERN C#C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)CC 308606573 573522976 /nfs/dbraw/zinc/52/29/76/573522976.db2.gz WQKZKJFIYAGCRK-OSUNSFLBSA-N 0 0 198.306 1.660 10 30 ADEERN C=C(C)C#CC#CC[C@@H](C)O 238425820 573523027 /nfs/dbraw/zinc/52/30/27/573523027.db2.gz LDUHXBJDZAPXRM-SNVBAGLBSA-N 0 0 148.205 1.340 10 30 ADEERN O=C[C@H]1COc2cccc(O)c21 258057248 573524310 /nfs/dbraw/zinc/52/43/10/573524310.db2.gz LNVGBYSWZBGKIG-LURJTMIESA-N 0 0 164.160 1.067 10 30 ADEERN Cc1occ2c1CNC[C@@H]2C#N 259614034 573524324 /nfs/dbraw/zinc/52/43/24/573524324.db2.gz FDLDQSVTOKUAAA-ZETCQYMHSA-N 0 0 162.192 1.298 10 30 ADEERN CCn1nc(C#N)c2c1CCSC2 257829711 573524334 /nfs/dbraw/zinc/52/43/34/573524334.db2.gz IUFPGCCVQXYDND-UHFFFAOYSA-N 0 0 193.275 1.564 10 30 ADEERN COc1ccc2c(c1)[C@H](C=O)CO2 258056986 573524339 /nfs/dbraw/zinc/52/43/39/573524339.db2.gz LLRSXYLNPHICJD-SSDOTTSWSA-N 0 0 178.187 1.370 10 30 ADEERN C#C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)CC 308606570 573523646 /nfs/dbraw/zinc/52/36/46/573523646.db2.gz WQKZKJFIYAGCRK-HTFCKZLJSA-N 0 0 198.306 1.660 10 30 ADEERN Cc1c(CC=O)cnn1C(C)C 107329633 573523661 /nfs/dbraw/zinc/52/36/61/573523661.db2.gz QOXSJSOGJZNYCF-UHFFFAOYSA-N 0 0 166.224 1.514 10 30 ADEERN C=CCC[C@H](O)[C@H]1C[C@H]1C(=O)OCC 308613399 573523705 /nfs/dbraw/zinc/52/37/05/573523705.db2.gz ZHNKOUGRPJBUMJ-AEJSXWLSSA-N 0 0 198.262 1.513 10 30 ADEERN C[C@@H](O)CC#CC#CC1=CCCC1 238425849 573523795 /nfs/dbraw/zinc/52/37/95/573523795.db2.gz BYNGPAFJLFCKAO-LLVKDONJSA-N 0 0 174.243 1.874 10 30 ADEERN CN(CCC(C)(C)C)C(=O)C#N 258742833 573523828 /nfs/dbraw/zinc/52/38/28/573523828.db2.gz SLROIZYEONCJCK-UHFFFAOYSA-N 0 0 168.240 1.405 10 30 ADEERN C[C@@H]1CCC(=CO)C(=O)S1 238425682 573523883 /nfs/dbraw/zinc/52/38/83/573523883.db2.gz SPCJHISNKNLGBS-YWSOBTQUSA-N 0 0 158.222 1.870 10 30 ADEERN CC(C)(C)n1cnc(CC=O)c1 107329657 573523892 /nfs/dbraw/zinc/52/38/92/573523892.db2.gz STGPHCAPWZXDMV-UHFFFAOYSA-N 0 0 166.224 1.380 10 30 ADEERN C=CCC[C@H](O)[C@H]1C[C@@H]1C(=O)OCC 308613403 573524001 /nfs/dbraw/zinc/52/40/01/573524001.db2.gz ZHNKOUGRPJBUMJ-GUBZILKMSA-N 0 0 198.262 1.513 10 30 ADEERN Cc1[nH]c(C#N)nc1-c1ccccn1 258744092 573524041 /nfs/dbraw/zinc/52/40/41/573524041.db2.gz QMANXVNCNHWOQO-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN N#CCNc1ccc2ncoc2c1 258741971 573524069 /nfs/dbraw/zinc/52/40/69/573524069.db2.gz HYYVCSJCLCCEJA-UHFFFAOYSA-N 0 0 173.175 1.763 10 30 ADEERN C#C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)CC 308606572 573524103 /nfs/dbraw/zinc/52/41/03/573524103.db2.gz WQKZKJFIYAGCRK-KZZRWZIVSA-N 0 0 198.306 1.660 10 30 ADEERN CC1CCC(O)(CN[C@H](C)C#N)CC1 83469090 573524152 /nfs/dbraw/zinc/52/41/52/573524152.db2.gz MORQSDFKTUHYBH-HSOILSAZSA-N 0 0 196.294 1.429 10 30 ADEERN CN(C(=O)CCC#N)C1CCCC1 258750710 573526492 /nfs/dbraw/zinc/52/64/92/573526492.db2.gz UIBKOCVWHBLIFO-UHFFFAOYSA-N 0 0 180.251 1.691 10 30 ADEERN Cc1cccc(CCN(C)CC#N)c1 258741836 573526507 /nfs/dbraw/zinc/52/65/07/573526507.db2.gz HVESJWHGQSECHK-UHFFFAOYSA-N 0 0 188.274 1.993 10 30 ADEERN C=CC[C@@H](CC)N[C@H](C)C(=O)OCC 308606255 573526532 /nfs/dbraw/zinc/52/65/32/573526532.db2.gz PQPSJKSBLFKFBS-NXEZZACHSA-N 0 0 199.294 1.882 10 30 ADEERN C=CCO[C@@H](C)CNC1=CC(=O)CC1 308605936 573526547 /nfs/dbraw/zinc/52/65/47/573526547.db2.gz WLTLAFHAMCQPQC-VIFPVBQESA-N 0 0 195.262 1.414 10 30 ADEERN CC(C)(C)n1cncc1CC=O 107329670 573526551 /nfs/dbraw/zinc/52/65/51/573526551.db2.gz LRQLMRKDPWCTDH-UHFFFAOYSA-N 0 0 166.224 1.380 10 30 ADEERN CC(C)N1CC(n2cc(C#N)cn2)C1 257827082 573526596 /nfs/dbraw/zinc/52/65/96/573526596.db2.gz HTSRJIQQWVIHOE-UHFFFAOYSA-N 0 0 190.250 1.020 10 30 ADEERN N#CCC1(c2ccncc2)COC1 258747484 573526635 /nfs/dbraw/zinc/52/66/35/573526635.db2.gz QTQRBTAZUPWDLD-UHFFFAOYSA-N 0 0 174.203 1.263 10 30 ADEERN C#C[C@@H](C)Sc1[nH]c(=O)ncc1C 238424965 573526648 /nfs/dbraw/zinc/52/66/48/573526648.db2.gz BSOCTVNHADNICF-SSDOTTSWSA-N 0 0 194.259 1.192 10 30 ADEERN CCOC(=O)[C@H](C#N)c1nccs1 126394410 573526700 /nfs/dbraw/zinc/52/67/00/573526700.db2.gz SZPSWWOMNLOSIX-ZCFIWIBFSA-N 0 0 196.231 1.313 10 30 ADEERN C[C@@]12CCCC(=O)C1=CNC(=O)CC2 238425454 573526771 /nfs/dbraw/zinc/52/67/71/573526771.db2.gz CGGIONMGYCPRNE-NSHDSACASA-N 0 0 193.246 1.540 10 30 ADEERN O=CCc1cn2ccsc2n1 107329597 573526914 /nfs/dbraw/zinc/52/69/14/573526914.db2.gz UVQZNBXOPUKJTH-UHFFFAOYSA-N 0 0 166.205 1.137 10 30 ADEERN C=CCC[C@H](O)[C@@H]1C[C@@H]1C(=O)OCC 308613406 573526966 /nfs/dbraw/zinc/52/69/66/573526966.db2.gz ZHNKOUGRPJBUMJ-UTLUCORTSA-N 0 0 198.262 1.513 10 30 ADEERN CC1=C(C#CC[C@@H](C)O)CCCC1=O 238425957 573527015 /nfs/dbraw/zinc/52/70/15/573527015.db2.gz IQGNSPRHFZJQBW-SECBINFHSA-N 0 0 192.258 1.830 10 30 ADEERN C[C@@H]([NH3+])c1ccc(C#N)cc1C(=O)[O-] 238426060 573527021 /nfs/dbraw/zinc/52/70/21/573527021.db2.gz FHDTXUNNSFSSCK-ZCFIWIBFSA-N 0 0 190.202 1.276 10 30 ADEERN Cc1[nH]c(C)c(/C(N)=N\O)c1C 107330314 573527035 /nfs/dbraw/zinc/52/70/35/573527035.db2.gz DSUHGTXJJUMDDE-UHFFFAOYSA-N 0 0 167.212 1.034 10 30 ADEERN C#C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)CC 308606575 573527048 /nfs/dbraw/zinc/52/70/48/573527048.db2.gz WQKZKJFIYAGCRK-UHFZAUJKSA-N 0 0 198.306 1.660 10 30 ADEERN C=CC[NH2+]C[C@@H](C(=O)[O-])C(C)C 258751076 573527051 /nfs/dbraw/zinc/52/70/51/573527051.db2.gz WXPQSZRPEDVRND-MRVPVSSYSA-N 0 0 171.240 1.119 10 30 ADEERN C[C@@H](O)CC#CC#CC1(O)CCCC1 238425835 573527089 /nfs/dbraw/zinc/52/70/89/573527089.db2.gz YZKIQFXCOZJHSY-LLVKDONJSA-N 0 0 192.258 1.069 10 30 ADEERN N#Cc1ccnc(N2CC=CC2)c1 306287787 573527100 /nfs/dbraw/zinc/52/71/00/573527100.db2.gz LGPADMPWQXDPHP-UHFFFAOYSA-N 0 0 171.203 1.329 10 30 ADEERN C[C@@H]([NH3+])c1ccc(C#N)c(F)c1[O-] 238425965 573527159 /nfs/dbraw/zinc/52/71/59/573527159.db2.gz ZKFKSWOBIXBXRJ-RXMQYKEDSA-N 0 0 180.182 1.423 10 30 ADEERN Cc1ncc(-c2cc(C#N)on2)s1 259491935 573527165 /nfs/dbraw/zinc/52/71/65/573527165.db2.gz OUOIPJAZQUUXHH-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN CC(C)CCCNC(=O)C#N 258744936 573527235 /nfs/dbraw/zinc/52/72/35/573527235.db2.gz SRWRKDNCJBTWFK-UHFFFAOYSA-N 0 0 154.213 1.062 10 30 ADEERN C[C@H](O)[C@H]1C[C@@H](CC=O)C1(C)C 238425139 573527268 /nfs/dbraw/zinc/52/72/68/573527268.db2.gz TYCNIVYLIXADIT-DJLDLDEBSA-N 0 0 170.252 1.619 10 30 ADEERN C[C@@H](O)CC#CC1(O)CCCCC1 238425941 573526479 /nfs/dbraw/zinc/52/64/79/573526479.db2.gz AZYHKLBTGGQPPF-SNVBAGLBSA-N 0 0 182.263 1.456 10 30 ADEERN C/C=C\C/C=C\CC[C@H](O)C#CCO 308618145 573542652 /nfs/dbraw/zinc/54/26/52/573542652.db2.gz BYXLPMAKRPYKQE-DTCUQHPASA-N 0 0 194.274 1.646 10 30 ADEERN C=C[C@@H](O)[C@H](C)C(=S)N(C)C 238434693 573542663 /nfs/dbraw/zinc/54/26/63/573542663.db2.gz LVZACGDCHBLQNT-NKWVEPMBSA-N 0 0 173.281 1.058 10 30 ADEERN CO[C@@](C)(CC=O)[C@@H]1CCCOC1 257825015 573542686 /nfs/dbraw/zinc/54/26/86/573542686.db2.gz GXTFUYTVCXQHQP-ZJUUUORDSA-N 0 0 186.251 1.407 10 30 ADEERN N#C[C@H]1CCCN1CC[C@@H]1CCCO1 83527003 573542763 /nfs/dbraw/zinc/54/27/63/573542763.db2.gz RTIKJIFGHXRWAD-MNOVXSKESA-N 0 0 194.278 1.543 10 30 ADEERN Cn1ccnc1[C@H](C#N)c1ccncc1 259105382 573541910 /nfs/dbraw/zinc/54/19/10/573541910.db2.gz KFBXBMYVGOHYCW-SNVBAGLBSA-N 0 0 198.229 1.471 10 30 ADEERN COc1c(F)cc(F)cc1CC=O 107347718 573542785 /nfs/dbraw/zinc/54/27/85/573542785.db2.gz PVDVQAWKRXGFLS-UHFFFAOYSA-N 0 0 186.157 1.715 10 30 ADEERN C/C=C\[C@@H](O)[C@H](C#CCC)OCOC 308615819 573541974 /nfs/dbraw/zinc/54/19/74/573541974.db2.gz ADLWQIIJOUGVNS-PYIHCCSZSA-N 0 0 198.262 1.326 10 30 ADEERN N#C[C@@H]1CC[C@@H]2COCC[C@H]2C1 259499707 573542115 /nfs/dbraw/zinc/54/21/15/573542115.db2.gz ANJBEPMFTLFLSB-KXUCPTDWSA-N 0 0 165.236 1.963 10 30 ADEERN C=C[C@@H](C)[C@@H](O)C(F)F 238435436 573542128 /nfs/dbraw/zinc/54/21/28/573542128.db2.gz MGTHIADZYDXBIP-RFZPGFLSSA-N 0 0 136.141 1.435 10 30 ADEERN C#CCCCn1ccn(CCC)c1=O 130315025 573542157 /nfs/dbraw/zinc/54/21/57/573542157.db2.gz FVOUSGQQLUSCKA-UHFFFAOYSA-N 0 0 192.262 1.473 10 30 ADEERN CC(=O)OCC#C[C@@H](O)CC(C)(C)C 308615228 573542202 /nfs/dbraw/zinc/54/22/02/573542202.db2.gz ZUHLFWOUTKHGEO-SNVBAGLBSA-N 0 0 198.262 1.350 10 30 ADEERN C=C(C)C[C@H]1CC(=O)C(C)=C1O 238434463 573542204 /nfs/dbraw/zinc/54/22/04/573542204.db2.gz QQXZYUPADLJBPK-YUMQZZPRSA-N 0 0 166.220 1.747 10 30 ADEERN C#CCC1=CC(=O)CCC1 83534758 573542214 /nfs/dbraw/zinc/54/22/14/573542214.db2.gz YLTJMFGAYNTMSW-UHFFFAOYSA-N 0 0 134.178 1.689 10 30 ADEERN C/C=C\C/C=C/CC[C@H](O)C#CCO 308618147 573542242 /nfs/dbraw/zinc/54/22/42/573542242.db2.gz BYXLPMAKRPYKQE-QDJHMSERSA-N 0 0 194.274 1.646 10 30 ADEERN 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ADEERN N#C[C@@H]1CC[C@@H]2OCC[C@@H]2C1 259518478 573593209 /nfs/dbraw/zinc/59/32/09/573593209.db2.gz CXIJEIPOPPEXCQ-HLTSFMKQSA-N 0 0 151.209 1.715 10 30 ADEERN CC[C@@H]1C[C@H](C#N)CC[C@H]1O 259521843 573593245 /nfs/dbraw/zinc/59/32/45/573593245.db2.gz DFDMMKNPLYBWHD-IWSPIJDZSA-N 0 0 153.225 1.697 10 30 ADEERN C#CCOC(=O)[C@@H](C)C(C)(C)C 220853014 573593276 /nfs/dbraw/zinc/59/32/76/573593276.db2.gz HIFXEUQWNIODQP-MRVPVSSYSA-N 0 0 168.236 1.845 10 30 ADEERN N#CC[C@H]1CCN(C(=O)C2CC2)C1 224373773 573593310 /nfs/dbraw/zinc/59/33/10/573593310.db2.gz BBFTXDVRTGZZFP-QMMMGPOBSA-N 0 0 178.235 1.159 10 30 ADEERN C=C1C[C@H]2C(=O)C[C@]1(C)C[C@@H]2O 238456059 573593322 /nfs/dbraw/zinc/59/33/22/573593322.db2.gz ZKBLXXRIIBMHHB-WEDXCCLWSA-N 0 0 166.220 1.293 10 30 ADEERN Cc1c(C[NH3+])ncc(C(F)F)c1C#N 238455043 573593356 /nfs/dbraw/zinc/59/33/56/573593356.db2.gz DJIWCIGSZPKRDN-UHFFFAOYSA-N 0 0 197.188 1.658 10 30 ADEERN CC(C)=C[C@](C)(O)C#C/C=C\[C@@H](C)O 308632399 573593393 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/nfs/dbraw/zinc/61/46/03/573614603.db2.gz CFKWXEFLFIGJQA-BDAKNGLRSA-N 0 0 190.250 1.524 10 30 ADEERN CO[C@@H]1[C@H](C#N)[C@H]1CC(C)C 259530557 573614604 /nfs/dbraw/zinc/61/46/04/573614604.db2.gz FEYASVFDYHLEGW-HLTSFMKQSA-N 0 0 153.225 1.817 10 30 ADEERN CCC[C@@H](S)C(=O)OCC 96378637 573614607 /nfs/dbraw/zinc/61/46/07/573614607.db2.gz FUTTXUAGQMGQBR-ZCFIWIBFSA-N 0 0 162.254 1.648 10 30 ADEERN C=C1C(=O)C=C1C 238449270 573614637 /nfs/dbraw/zinc/61/46/37/573614637.db2.gz ZONKIKGJVYRPBA-UHFFFAOYSA-N 0 0 94.113 1.072 10 30 ADEERN Cn1cc(N[C@@H]2CCC[C@@H]2C#N)cn1 86779676 573614651 /nfs/dbraw/zinc/61/46/51/573614651.db2.gz XOZIEIHWPFNKHW-PSASIEDQSA-N 0 0 190.250 1.524 10 30 ADEERN Cc1cn(C)nc1C(=O)CCCC#N 259529985 573613994 /nfs/dbraw/zinc/61/39/94/573613994.db2.gz BQXCQWUCFLWTBM-UHFFFAOYSA-N 0 0 191.234 1.605 10 30 ADEERN N#Cc1nsc2c(Cl)ncnc12 259529677 573614056 /nfs/dbraw/zinc/61/40/56/573614056.db2.gz YKXROKKVCDOKBB-UHFFFAOYSA-N 0 0 196.622 1.611 10 30 ADEERN C[C@]12C=CC(=O)C[C@H]1[C@@H](C=O)CC2 238448888 573614094 /nfs/dbraw/zinc/61/40/94/573614094.db2.gz YIZDNJPXPBZAJS-MIMYLULJSA-N 0 0 178.231 1.747 10 30 ADEERN CCC[C@](C#N)(CC)C(=O)OC 75557788 573614105 /nfs/dbraw/zinc/61/41/05/573614105.db2.gz HKWQDBQONIKHSN-VIFPVBQESA-N 0 0 169.224 1.879 10 30 ADEERN N#CCCc1cc(N2CCCC2)n[nH]1 259529957 573614125 /nfs/dbraw/zinc/61/41/25/573614125.db2.gz BQNKTQLYSNULHN-UHFFFAOYSA-N 0 0 190.250 1.466 10 30 ADEERN C[C@@H]1CCCCC[C@]1(O)C#CCO 238449688 573614153 /nfs/dbraw/zinc/61/41/53/573614153.db2.gz QINOHQQFRPOSFZ-MNOVXSKESA-N 0 0 182.263 1.313 10 30 ADEERN CC(C)(O)[C@H]1CC[C@@H](CC=O)C1 75560071 573614169 /nfs/dbraw/zinc/61/41/69/573614169.db2.gz LTSFQNDOSYAEST-IUCAKERBSA-N 0 0 170.252 1.763 10 30 ADEERN CC(C)[C@H]1COc2c(noc2C#N)N1 259529805 573614230 /nfs/dbraw/zinc/61/42/30/573614230.db2.gz BOTVPRJKWVBVCC-ZCFIWIBFSA-N 0 0 193.206 1.375 10 30 ADEERN CC(=O)/C=C/c1sccc1N 75555410 573614234 /nfs/dbraw/zinc/61/42/34/573614234.db2.gz CVISXDNYEMPOFF-NSCUHMNNSA-N 0 0 167.233 1.933 10 30 ADEERN C=CCO[C@@H](C)CNc1nnc(C)o1 308642967 573614240 /nfs/dbraw/zinc/61/42/40/573614240.db2.gz FTTWTOSLGQIUOB-ZETCQYMHSA-N 0 0 197.238 1.381 10 30 ADEERN C=CCOC1=C[C@@H](C)CC1=O 238449612 573614252 /nfs/dbraw/zinc/61/42/52/573614252.db2.gz GNKGHPJIHXBJBJ-ZETCQYMHSA-N 0 0 152.193 1.682 10 30 ADEERN CCc1nc(CCC#N)ns1 259616427 573614276 /nfs/dbraw/zinc/61/42/76/573614276.db2.gz HPSBVFKVJAUXIC-UHFFFAOYSA-N 0 0 167.237 1.557 10 30 ADEERN C[C@H]1C[C@@H](C)CC(C=O)=C1O 238449194 573614294 /nfs/dbraw/zinc/61/42/94/573614294.db2.gz YWUKKHBPONEMOY-GJMOJQLCSA-N 0 0 154.209 1.437 10 30 ADEERN C=C1C[C@H](C)C(=O)CCCC1=O 238448743 573614362 /nfs/dbraw/zinc/61/43/62/573614362.db2.gz NSXNIMZXKYWJDY-QMMMGPOBSA-N 0 0 166.220 1.891 10 30 ADEERN C[C@@]1(CCC#N)C(=O)CC[C@@H]1O 75555299 573614423 /nfs/dbraw/zinc/61/44/23/573614423.db2.gz YGOZMUKIAMBNJA-CBAPKCEASA-N 0 0 167.208 1.020 10 30 ADEERN Cc1cc(N)cc([C@H](N)CC#N)c1 238448741 573614425 /nfs/dbraw/zinc/61/44/25/573614425.db2.gz FMPQKWCMGBISLA-SNVBAGLBSA-N 0 0 175.235 1.491 10 30 ADEERN C[C@H]1CC(=O)[C@@H](CCC#N)CO1 75555192 573614444 /nfs/dbraw/zinc/61/44/44/573614444.db2.gz RDGXOWKIGUMINY-YUMQZZPRSA-N 0 0 167.208 1.284 10 30 ADEERN CC1=C(N)[C@H](C)C[C@H](C)C1=O 238449095 573614456 /nfs/dbraw/zinc/61/44/56/573614456.db2.gz MSKKGLOHAXFTRZ-RITPCOANSA-N 0 0 153.225 1.464 10 30 ADEERN CC[C@]1(C)COCCN1C(C)(C)C=O 687962865 573614471 /nfs/dbraw/zinc/61/44/71/573614471.db2.gz JONSADGGKQYXDQ-LLVKDONJSA-N 0 0 199.294 1.465 10 30 ADEERN C[C@]1(C=O)CC(=O)Nc2ccccc21 238449992 573614490 /nfs/dbraw/zinc/61/44/90/573614490.db2.gz CPRQXPUIFDZDNA-LLVKDONJSA-N 0 0 189.214 1.485 10 30 ADEERN N#C[C@@H]1CCc2ccccc2NC1=O 236406244 573615685 /nfs/dbraw/zinc/61/56/85/573615685.db2.gz WHRLPNSPWGOTMM-VIFPVBQESA-N 0 0 186.214 1.711 10 30 ADEERN COc1c(CCC=O)ccc(O)c1F 258070195 573616382 /nfs/dbraw/zinc/61/63/82/573616382.db2.gz MEDGVVIRXRDDEO-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN C[C@H](O)c1ccc2c(c1C#N)OCC2 238450864 573616383 /nfs/dbraw/zinc/61/63/83/573616383.db2.gz BDIHHBLOZYRDFR-ZETCQYMHSA-N 0 0 189.214 1.546 10 30 ADEERN CC(C)C[C@H](C)OS(C)(=O)=O 96379058 573616403 /nfs/dbraw/zinc/61/64/03/573616403.db2.gz NZQZQJLZTDCMDP-ZETCQYMHSA-N 0 0 180.269 1.397 10 30 ADEERN Cc1ccc(-c2nc(CC=O)co2)o1 258070335 573616432 /nfs/dbraw/zinc/61/64/32/573616432.db2.gz LWJXMERYONDVMO-UHFFFAOYSA-N 0 0 191.186 1.984 10 30 ADEERN Cc1nc([C@@H]2CC[C@H](C#N)N2)cs1 259529762 573615708 /nfs/dbraw/zinc/61/57/08/573615708.db2.gz BOIQVDSQDYXQKZ-SFYZADRCSA-N 0 0 193.275 1.768 10 30 ADEERN C[C@H]1CC(=O)C=C1N1CCCC1 238450331 573615712 /nfs/dbraw/zinc/61/57/12/573615712.db2.gz RASMXCSQUNXLJD-QMMMGPOBSA-N 0 0 165.236 1.575 10 30 ADEERN C=C(C)CNc1cnn(C)c1 86779004 573615803 /nfs/dbraw/zinc/61/58/03/573615803.db2.gz MLMUQRVMJXMPNG-UHFFFAOYSA-N 0 0 151.213 1.408 10 30 ADEERN C[C@H]1CC(=O)C=C2O[C@@H](C#N)C[C@@H]21 238450516 573615826 /nfs/dbraw/zinc/61/58/26/573615826.db2.gz JATKFATWIQSOBI-NBEYISGCSA-N 0 0 177.203 1.408 10 30 ADEERN CN(CC#N)CCc1ccc[nH]1 258822115 573615855 /nfs/dbraw/zinc/61/58/55/573615855.db2.gz PGLCYHPZRZTOQU-UHFFFAOYSA-N 0 0 163.224 1.013 10 30 ADEERN Cn1cc(N[C@@H]2CCC[C@H]2C#N)cn1 86779681 573615870 /nfs/dbraw/zinc/61/58/70/573615870.db2.gz XOZIEIHWPFNKHW-WCBMZHEXSA-N 0 0 190.250 1.524 10 30 ADEERN C=CCO[C@H](C)CNc1nnc(C)o1 308642966 573615875 /nfs/dbraw/zinc/61/58/75/573615875.db2.gz FTTWTOSLGQIUOB-SSDOTTSWSA-N 0 0 197.238 1.381 10 30 ADEERN Cc1cccn2nc(C3(C#N)CC3)nc12 259528412 573615901 /nfs/dbraw/zinc/61/59/01/573615901.db2.gz QCVHVJUDEDLUOT-UHFFFAOYSA-N 0 0 198.229 1.593 10 30 ADEERN COCOc1ccc(N)cc1C#N 83748388 573615910 /nfs/dbraw/zinc/61/59/10/573615910.db2.gz KVMFXIUMRMJHBA-UHFFFAOYSA-N 0 0 178.191 1.123 10 30 ADEERN C=CCC(=O)C[C@@H](C)C#N 238450351 573615937 /nfs/dbraw/zinc/61/59/37/573615937.db2.gz ARBOAPIUZHFKEN-SSDOTTSWSA-N 0 0 137.182 1.681 10 30 ADEERN C[C@@]12CC[C@H]1C=CC(=O)C2 238450491 573615954 /nfs/dbraw/zinc/61/59/54/573615954.db2.gz CDBBEHBVACKRGP-APPZFPTMSA-N 0 0 136.194 1.932 10 30 ADEERN COC(=O)N1CCCC[C@@H]1CCC#N 259529666 573616000 /nfs/dbraw/zinc/61/60/00/573616000.db2.gz YKNCLEMQTNEFJC-SECBINFHSA-N 0 0 196.250 1.911 10 30 ADEERN C#CCOc1ccc(C=O)cc1C#N 236405881 573616001 /nfs/dbraw/zinc/61/60/01/573616001.db2.gz OMVVGAWQYLFUSJ-UHFFFAOYSA-N 0 0 185.182 1.383 10 30 ADEERN CC(=O)C1=C[C@@H](C)CC(=O)CC1 238451305 573616031 /nfs/dbraw/zinc/61/60/31/573616031.db2.gz MBCOKOFABVNCLV-SSDOTTSWSA-N 0 0 166.220 1.891 10 30 ADEERN C[C@]1(C=O)CCC[C@@H]2OC(=O)C[C@@H]21 238450182 573616035 /nfs/dbraw/zinc/61/60/35/573616035.db2.gz OWKRWXRSBDELMM-OYNCUSHFSA-N 0 0 182.219 1.307 10 30 ADEERN CC(C)C[C@@H](C)OS(C)(=O)=O 96379057 573616084 /nfs/dbraw/zinc/61/60/84/573616084.db2.gz NZQZQJLZTDCMDP-SSDOTTSWSA-N 0 0 180.269 1.397 10 30 ADEERN CC[C@H](C)Oc1ccc(C#N)nn1 306663376 573616160 /nfs/dbraw/zinc/61/61/60/573616160.db2.gz VJTFNUJYZFBFCD-ZETCQYMHSA-N 0 0 177.207 1.526 10 30 ADEERN C[C@H]1CC(=O)C=C[C@@H]1CCO 238450722 573616182 /nfs/dbraw/zinc/61/61/82/573616182.db2.gz BLEOBSPKXSPXBE-JGVFFNPUSA-N 0 0 154.209 1.150 10 30 ADEERN CC(C)(C#N)Cn1ncc(N)c1Cl 224401423 573616184 /nfs/dbraw/zinc/61/61/84/573616184.db2.gz XJQVDESCUMQEKT-UHFFFAOYSA-N 0 0 198.657 1.668 10 30 ADEERN C[C@]1(C=O)COc2cc(F)c(F)cc21 238450370 573616207 /nfs/dbraw/zinc/61/62/07/573616207.db2.gz NFQNCUGGTGXXHZ-JTQLQIEISA-N 0 0 198.168 1.814 10 30 ADEERN C[C@H](C=O)Cc1ccc(C#N)cc1 75563528 573616237 /nfs/dbraw/zinc/61/62/37/573616237.db2.gz MBKSXWMMADOYPO-VIFPVBQESA-N 0 0 173.215 1.936 10 30 ADEERN Cc1nc(C#N)c(-c2cocn2)s1 259529851 573616268 /nfs/dbraw/zinc/61/62/68/573616268.db2.gz BPIXASJIXSKILT-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN Cn1cnnc1C1CCC(C#N)CC1 259529934 573617331 /nfs/dbraw/zinc/61/73/31/573617331.db2.gz BQHDDFPXTRFHFV-UHFFFAOYSA-N 0 0 190.250 1.612 10 30 ADEERN CO[C@@H]1[C@@H](C#N)[C@H]1CC(C)C 259530560 573617375 /nfs/dbraw/zinc/61/73/75/573617375.db2.gz FEYASVFDYHLEGW-VGMNWLOBSA-N 0 0 153.225 1.817 10 30 ADEERN CCCSc1cc(C#N)cnn1 306664746 573616612 /nfs/dbraw/zinc/61/66/12/573616612.db2.gz XHIJDTFOXCLJDT-UHFFFAOYSA-N 0 0 179.248 1.850 10 30 ADEERN CC(=O)O[C@H]1C(=O)C=C(C)[C@H]1C 238451133 573616686 /nfs/dbraw/zinc/61/66/86/573616686.db2.gz VHCNCPPFTCJVKP-HZGVNTEJSA-N 0 0 168.192 1.083 10 30 ADEERN C[C@H]1CC(=O)CC(C)(C)[C@]1(O)CC=O 238451099 573616783 /nfs/dbraw/zinc/61/67/83/573616783.db2.gz SOIORRAXEJHUNP-KWQFWETISA-N 0 0 198.262 1.332 10 30 ADEERN CCC(C)(C)Oc1cc(C#N)cnn1 306666549 573616796 /nfs/dbraw/zinc/61/67/96/573616796.db2.gz ZVFHUFZHGVWAES-UHFFFAOYSA-N 0 0 191.234 1.916 10 30 ADEERN Cc1ccc2[nH]c(=O)oc2c1C#N 259528374 573616833 /nfs/dbraw/zinc/61/68/33/573616833.db2.gz FBGBKZUTERXKQO-UHFFFAOYSA-N 0 0 174.159 1.301 10 30 ADEERN C[C@H]1CC(=O)C=C[C@H]1CCO 238450828 573616837 /nfs/dbraw/zinc/61/68/37/573616837.db2.gz BLEOBSPKXSPXBE-YUMQZZPRSA-N 0 0 154.209 1.150 10 30 ADEERN C[C@H]1CC[C@](C)(C#N)C1=O 238450112 573616844 /nfs/dbraw/zinc/61/68/44/573616844.db2.gz UGZQUZCMBPVTJG-POYBYMJQSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H](C#N)c1nncc2[nH]ccc12 259616437 573616872 /nfs/dbraw/zinc/61/68/72/573616872.db2.gz HQDXDJMEIVYYFM-ZCFIWIBFSA-N 0 0 172.191 1.585 10 30 ADEERN C[C@H]1CC(=O)C=C[C@@H]1C(C)(C)O 238450692 573616898 /nfs/dbraw/zinc/61/68/98/573616898.db2.gz KJGUUPCAXCCJLM-CBAPKCEASA-N 0 0 168.236 1.539 10 30 ADEERN N#C[C@@H]1CC[C@H]2OC[C@@H]2C1 259530732 573616904 /nfs/dbraw/zinc/61/69/04/573616904.db2.gz FGBPVSKXRPNFTL-GJMOJQLCSA-N 0 0 137.182 1.325 10 30 ADEERN CC1=CC(=O)C[C@H](C)[C@@]1(C)O 238450222 573617003 /nfs/dbraw/zinc/61/70/03/573617003.db2.gz NETHSGDISOSKRQ-CBAPKCEASA-N 0 0 154.209 1.293 10 30 ADEERN C#C[C@@H](O)C[C@@H](C)SC(C)=O 238451037 573617060 /nfs/dbraw/zinc/61/70/60/573617060.db2.gz XPTFDFZHEKAEGI-HTRCEHHLSA-N 0 0 172.249 1.039 10 30 ADEERN N#CC[C@H]1CO[C@H](C2CCOCC2)O1 258822041 573617066 /nfs/dbraw/zinc/61/70/66/573617066.db2.gz RMGRYPVJUQMJKZ-UWVGGRQHSA-N 0 0 197.234 1.068 10 30 ADEERN C=CCC1=CC(=O)C=C(C)C1=O 238449996 573617079 /nfs/dbraw/zinc/61/70/79/573617079.db2.gz XDTTTYXRXLXQNW-UHFFFAOYSA-N 0 0 162.188 1.587 10 30 ADEERN C=C1[C@H](C[C@H](C)O)C1(C)C 238450319 573617084 /nfs/dbraw/zinc/61/70/84/573617084.db2.gz BSJWEZYEZWZLFI-XPUUQOCRSA-N 0 0 140.226 1.970 10 30 ADEERN N#CC[C@H]1CC(=O)c2cnsc2C1 259530005 573617098 /nfs/dbraw/zinc/61/70/98/573617098.db2.gz BRERMFIMNTZLDG-LURJTMIESA-N 0 0 192.243 1.802 10 30 ADEERN CN[C@H](C=O)c1coc2ccccc12 259131632 573617101 /nfs/dbraw/zinc/61/71/01/573617101.db2.gz BPWOPNLVZMIDBO-SNVBAGLBSA-N 0 0 189.214 1.892 10 30 ADEERN C[C@H]1CC(=O)C=C[C@]12CCCO2 238450887 573617124 /nfs/dbraw/zinc/61/71/24/573617124.db2.gz FWDMAIXSENJAKM-WCBMZHEXSA-N 0 0 166.220 1.701 10 30 ADEERN C[Si](C)(C)[C@H]1C[C@H]1C=O 238450098 573617182 /nfs/dbraw/zinc/61/71/82/573617182.db2.gz BEZSLPRPTOOYGF-BQBZGAKWSA-N 0 0 142.274 1.914 10 30 ADEERN C#CCN(CC)c1ccc(CO)cc1 130518114 573617191 /nfs/dbraw/zinc/61/71/91/573617191.db2.gz FOAFGNUUSIULCP-UHFFFAOYSA-N 0 0 189.258 1.638 10 30 ADEERN C[C@]1(C=O)[C@H]2CC=C[C@H]21 238450875 573617229 /nfs/dbraw/zinc/61/72/29/573617229.db2.gz YLXWUSBASCCMGM-GJMOJQLCSA-N 0 0 122.167 1.398 10 30 ADEERN C[C@@H]1C[C@H](CC=O)O[C@@H]1C 238451583 573621486 /nfs/dbraw/zinc/62/14/86/573621486.db2.gz ZLDUIIFTQXFFLF-PRJMDXOYSA-N 0 0 142.198 1.389 10 30 ADEERN CC(C)C1(CS)COC1 258823844 573621492 /nfs/dbraw/zinc/62/14/92/573621492.db2.gz OVCKJSNRJKKDGI-UHFFFAOYSA-N 0 0 146.255 1.589 10 30 ADEERN Cc1ncc2c(c1C#N)[C@H](O)CCC2 224422416 573621512 /nfs/dbraw/zinc/62/15/12/573621512.db2.gz MSGBYULIFWQKAL-SNVBAGLBSA-N 0 0 188.230 1.631 10 30 ADEERN CN(C)/N=C(\C=O)c1ccccc1 75566653 573621527 /nfs/dbraw/zinc/62/15/27/573621527.db2.gz LVBJXYBAFXCYNC-ZHACJKMWSA-N 0 0 176.219 1.151 10 30 ADEERN C[C@H](O)Cc1ccccc1C#N 238452189 573621587 /nfs/dbraw/zinc/62/15/87/573621587.db2.gz AUWBCHMXCRYEHY-QMMMGPOBSA-N 0 0 161.204 1.482 10 30 ADEERN C[Si](C)(C)c1ccc(C#N)cc1O 238452678 573621606 /nfs/dbraw/zinc/62/16/06/573621606.db2.gz WGAWBPPQBQBTOB-UHFFFAOYSA-N 0 0 191.306 1.809 10 30 ADEERN C[C@H]1CC[C@](C)(NC=O)O1 238451887 573621637 /nfs/dbraw/zinc/62/16/37/573621637.db2.gz KAJXJBWWMLQTCN-NKWVEPMBSA-N 0 0 143.186 1.488 10 30 ADEERN N#C[C@H]1CCN(CC(F)(F)F)C1 107459176 573621723 /nfs/dbraw/zinc/62/17/23/573621723.db2.gz IBRQBKVWVJLCSQ-ZCFIWIBFSA-N 0 0 178.157 1.394 10 30 ADEERN C=C(C)[C@@](C)(O)[C@H](O)c1ccco1 142824824 573621755 /nfs/dbraw/zinc/62/17/55/573621755.db2.gz CDESINQQIIYVLV-NXEZZACHSA-N 0 0 182.219 1.640 10 30 ADEERN C[C@@H](C#N)C[C@H]1CCCC1=O 238451683 573621771 /nfs/dbraw/zinc/62/17/71/573621771.db2.gz KMBJTFPMDWRIOE-HTQZYQBOSA-N 0 0 151.209 1.905 10 30 ADEERN N#CC1(C[C@@H]2CCCO2)CCOCC1 83776249 573621780 /nfs/dbraw/zinc/62/17/80/573621780.db2.gz DLBPKRONFJHAIO-JTQLQIEISA-N 0 0 195.262 1.876 10 30 ADEERN COCC[C@]1(C#N)CCCCC1=O 83776601 573621801 /nfs/dbraw/zinc/62/18/01/573621801.db2.gz KDMXADFJHUHKNT-JTQLQIEISA-N 0 0 181.235 1.676 10 30 ADEERN CC(C)c1cc([C@@H](N)C#N)n(C)n1 259531108 573621831 /nfs/dbraw/zinc/62/18/31/573621831.db2.gz ABEGQCLRJQZMEJ-ZETCQYMHSA-N 0 0 178.239 1.067 10 30 ADEERN CS(=O)(=O)CCC1(C#N)CCC1 83775949 573621847 /nfs/dbraw/zinc/62/18/47/573621847.db2.gz XOGOUOJAICGFJH-UHFFFAOYSA-N 0 0 187.264 1.115 10 30 ADEERN N#CCC[C@@H]1CC(=O)c2cnoc2C1 259531831 573621853 /nfs/dbraw/zinc/62/18/53/573621853.db2.gz BSHFNVXCWLYUPV-SSDOTTSWSA-N 0 0 190.202 1.723 10 30 ADEERN C=CCN1[C@@H](C)CC(=O)C[C@@H]1C 238452802 573621902 /nfs/dbraw/zinc/62/19/02/573621902.db2.gz KPRXIOSILLYHTP-IUCAKERBSA-N 0 0 167.252 1.614 10 30 ADEERN N#C[C@@H]1CC[C@@]2(CCCCCC2=O)N1 259531872 573621958 /nfs/dbraw/zinc/62/19/58/573621958.db2.gz BTDCHLDZLDSDIE-GXSJLCMTSA-N 0 0 192.262 1.534 10 30 ADEERN C[C@]1(CCC=O)CCC(=O)[C@@H]2C[C@@H]21 238452056 573621972 /nfs/dbraw/zinc/62/19/72/573621972.db2.gz CODSQCMDVZSNHB-YWVKMMECSA-N 0 0 180.247 1.971 10 30 ADEERN N#C[C@]1(Cc2ccco2)CCOC1 83776309 573622027 /nfs/dbraw/zinc/62/20/27/573622027.db2.gz FGZNGTPVPVIHER-SNVBAGLBSA-N 0 0 177.203 1.752 10 30 ADEERN C[C@]1(C#N)C(=O)Cc2ccccc21 107457754 573622059 /nfs/dbraw/zinc/62/20/59/573622059.db2.gz FNWLTWFDJJNZSS-LLVKDONJSA-N 0 0 171.199 1.593 10 30 ADEERN C=CCC[C@H]1C[C@@H](C)NC1=O 238451691 573622090 /nfs/dbraw/zinc/62/20/90/573622090.db2.gz DAGGZLLWRKKSTJ-SFYZADRCSA-N 0 0 153.225 1.477 10 30 ADEERN C[C@@H](F)[C@H](C)CC=O 257837833 573622092 /nfs/dbraw/zinc/62/20/92/573622092.db2.gz MPWGNLRSUBNRQP-PHDIDXHHSA-N 0 0 118.151 1.570 10 30 ADEERN Cc1cnc(CC(=O)C#N)s1 306511685 573622222 /nfs/dbraw/zinc/62/22/22/573622222.db2.gz NUNFXFDTZXBKDK-UHFFFAOYSA-N 0 0 166.205 1.087 10 30 ADEERN CC(C)(C)c1ccnc(CO)c1C#N 224420874 573622255 /nfs/dbraw/zinc/62/22/55/573622255.db2.gz WAEVFUSQCDCGTN-UHFFFAOYSA-N 0 0 190.246 1.743 10 30 ADEERN CC(C)(C#N)[C@@H](N)c1ccccn1 259532376 573622266 /nfs/dbraw/zinc/62/22/66/573622266.db2.gz SXBHBBCHNNDWFY-VIFPVBQESA-N 0 0 175.235 1.631 10 30 ADEERN N#CCn1cnc(-c2ccns2)c1 259531905 573622278 /nfs/dbraw/zinc/62/22/78/573622278.db2.gz BTVNYUYMMGAOKO-UHFFFAOYSA-N 0 0 190.231 1.530 10 30 ADEERN CN(CS)Cc1ccc[nH]1 258823436 573622281 /nfs/dbraw/zinc/62/22/81/573622281.db2.gz AOWHZNRMXNMBRJ-UHFFFAOYSA-N 0 0 156.254 1.334 10 30 ADEERN O=C[C@]12CCCC1=NN1CCC[C@@H]12 75568651 573625231 /nfs/dbraw/zinc/62/52/31/573625231.db2.gz SNHYHENXQFYACQ-NXEZZACHSA-N 0 0 178.235 1.190 10 30 ADEERN CC[C@H](CC#N)N[C@H]1C[C@H](C)[N@H+](C)C1 126677897 573625257 /nfs/dbraw/zinc/62/52/57/573625257.db2.gz DUHUTPZCMNOMNZ-AXFHLTTASA-N 0 0 195.310 1.361 10 30 ADEERN N#CC1([C@H]2CCS(=O)(=O)C2)CCC1 83775971 573625281 /nfs/dbraw/zinc/62/52/81/573625281.db2.gz OSQPZGYKXBFSOX-QMMMGPOBSA-N 0 0 199.275 1.115 10 30 ADEERN C[C@@H]1C(C#N)[C@H]1C 259532276 573625283 /nfs/dbraw/zinc/62/52/83/573625283.db2.gz FJZDFUMWGKQMMT-WHFBIAKZSA-N 0 0 95.145 1.412 10 30 ADEERN CC[C@@](C)(C#N)C(C)=O 83776801 573625313 /nfs/dbraw/zinc/62/53/13/573625313.db2.gz JUONEHAJHOQOCG-ZETCQYMHSA-N 0 0 125.171 1.515 10 30 ADEERN N#Cc1nn(C2CC2)c2c1COCC2 257834162 573625322 /nfs/dbraw/zinc/62/53/22/573625322.db2.gz KIDXDVJVCLWOFE-UHFFFAOYSA-N 0 0 189.218 1.162 10 30 ADEERN CCC[C@@H](C#N)N1CCCN(C)C1=O 259531825 573625327 /nfs/dbraw/zinc/62/53/27/573625327.db2.gz BSBFVFSOHZXXPN-VIFPVBQESA-N 0 0 195.266 1.436 10 30 ADEERN C[C@H]1[C@@H](C)[C@@H]1C#N 259532272 573625376 /nfs/dbraw/zinc/62/53/76/573625376.db2.gz FJZDFUMWGKQMMT-FMCRUOTFSA-N 0 0 95.145 1.412 10 30 ADEERN N#Cc1c(CO)ncc2c1CCCC2 224422166 573625424 /nfs/dbraw/zinc/62/54/24/573625424.db2.gz RSQPWWZAJNDFRY-UHFFFAOYSA-N 0 0 188.230 1.324 10 30 ADEERN CO[C@H](CC=O)C1CCSCC1 259533245 573625471 /nfs/dbraw/zinc/62/54/71/573625471.db2.gz BGJMZEHEGRCADT-SECBINFHSA-N 0 0 188.292 1.734 10 30 ADEERN CC[C@](C)(C#N)CCOC 83775835 573625478 /nfs/dbraw/zinc/62/54/78/573625478.db2.gz GRKJMKCPVFORLB-QMMMGPOBSA-N 0 0 141.214 1.963 10 30 ADEERN N#C[C@@]1(CC[C@@H]2CCCO2)CCOC1 83776485 573625523 /nfs/dbraw/zinc/62/55/23/573625523.db2.gz LDOURPLRCXAUBA-WDEREUQCSA-N 0 0 195.262 1.876 10 30 ADEERN N#CC1(C[C@H]2CCCO2)CCOCC1 83776248 573625528 /nfs/dbraw/zinc/62/55/28/573625528.db2.gz DLBPKRONFJHAIO-SNVBAGLBSA-N 0 0 195.262 1.876 10 30 ADEERN C=CCn1c(=S)cc(C)[nH]c1=O 238453338 573625555 /nfs/dbraw/zinc/62/55/55/573625555.db2.gz DFHAIJMKQNBLFG-UHFFFAOYSA-N 0 0 182.248 1.400 10 30 ADEERN CCn1cc(CC(C)(C)C#N)cn1 83775581 573625583 /nfs/dbraw/zinc/62/55/83/573625583.db2.gz BPMLTYLIGXPGSI-UHFFFAOYSA-N 0 0 177.251 1.995 10 30 ADEERN N#Cc1nc2ccc(Cl)cn2n1 259616009 573625592 /nfs/dbraw/zinc/62/55/92/573625592.db2.gz VWWCPRACPFAGEO-UHFFFAOYSA-N 0 0 178.582 1.254 10 30 ADEERN CC(C)C[C@]1(C#N)CCOC1 83776368 573625683 /nfs/dbraw/zinc/62/56/83/573625683.db2.gz OFVIHTUAQVZQAJ-VIFPVBQESA-N 0 0 153.225 1.963 10 30 ADEERN N#C[C@]1(C[C@H]2CCCO2)CCOC1 83776322 573625707 /nfs/dbraw/zinc/62/57/07/573625707.db2.gz CQVUPHYSTFCACL-NXEZZACHSA-N 0 0 181.235 1.486 10 30 ADEERN C[C@H]1CC[C@@]23O[C@@H](C=CC2=O)C[C@@H]13 238453891 573625746 /nfs/dbraw/zinc/62/57/46/573625746.db2.gz RLIQQLZHUZXXAJ-KBIXCLLPSA-N 0 0 178.231 1.699 10 30 ADEERN N#Cc1cc2c(c(F)c1O)OCO2 258072565 573625766 /nfs/dbraw/zinc/62/57/66/573625766.db2.gz UPPVVGKNHZMHSQ-UHFFFAOYSA-N 0 0 181.122 1.132 10 30 ADEERN C=C[C@H](C)C/C=C/CO 238453919 573625787 /nfs/dbraw/zinc/62/57/87/573625787.db2.gz XUICPCTTZQPWKN-ZJELKQJVSA-N 0 0 126.199 1.747 10 30 ADEERN C[C@H]1C[C@H]2[C@@H](C/C(=N\O)N1)C2(C)C 238454044 573625800 /nfs/dbraw/zinc/62/58/00/573625800.db2.gz XFSRBTZSQDUEKE-BIIVOSGPSA-N 0 0 182.267 1.818 10 30 ADEERN N#Cc1ccc2c(c1O)CCC2 258072655 573625804 /nfs/dbraw/zinc/62/58/04/573625804.db2.gz UUAYUDAPVZLXSA-UHFFFAOYSA-N 0 0 159.188 1.753 10 30 ADEERN C[C@@H](C=O)CC(C)(C)C=O 238453117 573625825 /nfs/dbraw/zinc/62/58/25/573625825.db2.gz DEWDNJBLBUQYAT-SSDOTTSWSA-N 0 0 142.198 1.437 10 30 ADEERN C[C@H]1CCC[C@@](C)(C=O)[C@@H]1C=O 238454193 573627050 /nfs/dbraw/zinc/62/70/50/573627050.db2.gz HHMCSCUEZOJQME-AEJSXWLSSA-N 0 0 168.236 1.827 10 30 ADEERN COC[C@@]1(C2CC2)CCC[C@H](C=O)O1 308650008 573627069 /nfs/dbraw/zinc/62/70/69/573627069.db2.gz JNUSTUYNNLMENI-GHMZBOCLSA-N 0 0 198.262 1.550 10 30 ADEERN Cc1cc(C#N)cc(OC(F)F)n1 306516045 573627078 /nfs/dbraw/zinc/62/70/78/573627078.db2.gz ALTAEANFMXVHKT-UHFFFAOYSA-N 0 0 184.145 1.863 10 30 ADEERN C#CC[C@H](CCC1CCCC1)NN 126683218 573627151 /nfs/dbraw/zinc/62/71/51/573627151.db2.gz JJCDABHOFADJFV-LLVKDONJSA-N 0 0 180.295 1.812 10 30 ADEERN N#C[C@@H]1CC[S@](=O)CC12CC2 259534987 573627249 /nfs/dbraw/zinc/62/72/49/573627249.db2.gz FOWVIXRRUUTMRS-CPCISQLKSA-N 0 0 169.249 1.059 10 30 ADEERN CC(C)(C)[C@]1(C)CC(=O)N(CC=O)O1 257834387 573627295 /nfs/dbraw/zinc/62/72/95/573627295.db2.gz IGJDBZZZXAKDPP-JTQLQIEISA-N 0 0 199.250 1.154 10 30 ADEERN C=C[C@@H]1C[C@@]2(C)C(=O)CC[C@@H]2O1 238452995 573627357 /nfs/dbraw/zinc/62/73/57/573627357.db2.gz WSOUKBPJNUBCMI-JEZHCXPESA-N 0 0 166.220 1.699 10 30 ADEERN CC(C)N1C(=O)CC[C@H](CC#N)[C@H]1C 259533616 573627367 /nfs/dbraw/zinc/62/73/67/573627367.db2.gz BWSNEKZZRIMESJ-NXEZZACHSA-N 0 0 194.278 1.936 10 30 ADEERN C[C@H]1CCC[C@@](C)(C#N)C1=O 238453958 573627398 /nfs/dbraw/zinc/62/73/98/573627398.db2.gz MPIRFOFKWOSQOT-CBAPKCEASA-N 0 0 151.209 1.905 10 30 ADEERN CC1=C(C)C(=O)[C@@H](C)CC(=O)N1 238453783 573627409 /nfs/dbraw/zinc/62/74/09/573627409.db2.gz MONGKQVBLCCBSE-YFKPBYRVSA-N 0 0 167.208 1.005 10 30 ADEERN CCC(CC)CN1C[C@@H](C#N)CC1=O 130541686 573627415 /nfs/dbraw/zinc/62/74/15/573627415.db2.gz OMQPEAWTSDEIOV-SNVBAGLBSA-N 0 0 194.278 1.795 10 30 ADEERN C#CC[C@@H](NN)C1(CC)CCCC1 126683887 573627533 /nfs/dbraw/zinc/62/75/33/573627533.db2.gz WMGYXHDRQHQNAE-SNVBAGLBSA-N 0 0 180.295 1.812 10 30 ADEERN C[C@]1(CCC#N)C(=O)CCC[C@@H]1O 75575693 573627640 /nfs/dbraw/zinc/62/76/40/573627640.db2.gz AVOVKZFBZDOLRH-WCBMZHEXSA-N 0 0 181.235 1.410 10 30 ADEERN N#CC[C@@H]1CCN(CC(F)(F)F)C1 107462693 573627664 /nfs/dbraw/zinc/62/76/64/573627664.db2.gz RYKNHCZANVGPAO-SSDOTTSWSA-N 0 0 192.184 1.784 10 30 ADEERN C[C@H](N[C@@H](C)[C@H](C)C#N)c1cc[nH]n1 308660566 573628737 /nfs/dbraw/zinc/62/87/37/573628737.db2.gz PSSMVONWKTXPBC-VGMNWLOBSA-N 0 0 192.266 1.608 10 30 ADEERN C#CCCC[C@H](CCOCCC)NN 161005366 573628761 /nfs/dbraw/zinc/62/87/61/573628761.db2.gz UBNMROXEOBBFPQ-LLVKDONJSA-N 0 0 198.310 1.439 10 30 ADEERN N#CCCc1cnc2[nH]cnc2c1 259532941 573628798 /nfs/dbraw/zinc/62/87/98/573628798.db2.gz AFYZTAHCLSDFDN-UHFFFAOYSA-N 0 0 172.191 1.414 10 30 ADEERN N#CCCCN1C=CSCC1=O 96540517 573628821 /nfs/dbraw/zinc/62/88/21/573628821.db2.gz IPDJPYWPJGQTAR-UHFFFAOYSA-N 0 0 182.248 1.337 10 30 ADEERN COC[C@]1(C2CC2)CCC[C@H](C=O)O1 308650010 573628108 /nfs/dbraw/zinc/62/81/08/573628108.db2.gz JNUSTUYNNLMENI-MNOVXSKESA-N 0 0 198.262 1.550 10 30 ADEERN Cn1cc(-c2sncc2C#N)cn1 259535328 573628110 /nfs/dbraw/zinc/62/81/10/573628110.db2.gz CAKZKFNOMDEXKE-UHFFFAOYSA-N 0 0 190.231 1.415 10 30 ADEERN C[C@H]1CC(C)(C)C[C@@]1(C#N)OCCO 235621084 573628147 /nfs/dbraw/zinc/62/81/47/573628147.db2.gz QLLGUKCGFRSTPF-ONGXEEELSA-N 0 0 197.278 1.714 10 30 ADEERN N#CC[C@@H]1CCOCC12CCOCC2 259533627 573628225 /nfs/dbraw/zinc/62/82/25/573628225.db2.gz BWVAGACYIBSYLF-SNVBAGLBSA-N 0 0 195.262 1.733 10 30 ADEERN CC(=O)C1=C(O)C=C(C)[C@@H]1C 238453051 573628231 /nfs/dbraw/zinc/62/82/31/573628231.db2.gz YTDMNJBJIFWPAE-IMTBSYHQSA-N 0 0 152.193 1.357 10 30 ADEERN C=C1NC(=O)[C@H]2C[C@@H]([C@@H]1C)C2(C)C 238453795 573628235 /nfs/dbraw/zinc/62/82/35/573628235.db2.gz GBHZQNKSCJDPMX-BWVDBABLSA-N 0 0 179.263 1.928 10 30 ADEERN CC(=O)[C@@](C)(C#N)CC1CCOCC1 83776912 573628311 /nfs/dbraw/zinc/62/83/11/573628311.db2.gz QOVUBWZZNZSAEC-LLVKDONJSA-N 0 0 195.262 1.922 10 30 ADEERN C=CCCC(=O)CCC(C)=O 135864405 573628338 /nfs/dbraw/zinc/62/83/38/573628338.db2.gz FIWQAEUFWMHAPW-UHFFFAOYSA-N 0 0 154.209 1.891 10 30 ADEERN CN[C@H](S)c1cccc(OC)c1 259534876 573628355 /nfs/dbraw/zinc/62/83/55/573628355.db2.gz UVMIULYXXCYEAN-SECBINFHSA-N 0 0 183.276 1.843 10 30 ADEERN C#CCCC[C@@H](CCOCCC)NN 161005498 573628388 /nfs/dbraw/zinc/62/83/88/573628388.db2.gz UBNMROXEOBBFPQ-NSHDSACASA-N 0 0 198.310 1.439 10 30 ADEERN Cc1cnc(CN[C@@H](C)CC#N)n1C 308650152 573628397 /nfs/dbraw/zinc/62/83/97/573628397.db2.gz JWRQIAWURXZAHD-QMMMGPOBSA-N 0 0 192.266 1.120 10 30 ADEERN C#CC[C@H](C[C@H](C)CC)NN 126688144 573628408 /nfs/dbraw/zinc/62/84/08/573628408.db2.gz VCOZKHQHPGMYGI-RKDXNWHRSA-N 0 0 154.257 1.278 10 30 ADEERN C#CC[C@@H](CCC1CCCC1)NN 126682984 573628545 /nfs/dbraw/zinc/62/85/45/573628545.db2.gz JJCDABHOFADJFV-NSHDSACASA-N 0 0 180.295 1.812 10 30 ADEERN CO[C@]1(C=O)CCc2c(O)cccc21 257834282 573628550 /nfs/dbraw/zinc/62/85/50/573628550.db2.gz KKRJUUKYMZGIDD-NSHDSACASA-N 0 0 192.214 1.379 10 30 ADEERN N#C[C@@H]1[C@@H](O)[C@@H]1c1ccccc1 259533481 573628622 /nfs/dbraw/zinc/62/86/22/573628622.db2.gz FMDOQNQWYDEQMZ-IVZWLZJFSA-N 0 0 159.188 1.284 10 30 ADEERN C=C(CO)c1cocc1[Si](C)(C)C 238454158 573628661 /nfs/dbraw/zinc/62/86/61/573628661.db2.gz WPBUWSLJSABSMT-UHFFFAOYSA-N 0 0 196.322 1.830 10 30 ADEERN CC(=O)[C@](C)(C#N)Cc1cnn(C)c1 83776889 573628688 /nfs/dbraw/zinc/62/86/88/573628688.db2.gz 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193.202 1.477 10 30 ADEERN C=C[C@H]1CC=C[C@H]1CO 144610262 573657874 /nfs/dbraw/zinc/65/78/74/573657874.db2.gz OIMOKMXVHNBFMI-YUMQZZPRSA-N 0 0 124.183 1.357 10 30 ADEERN C#C[C@](C)(C=C)[C@@H](O)/C=C/C 224503542 573657887 /nfs/dbraw/zinc/65/78/87/573657887.db2.gz YRCWRLVBPOBKTP-AIYFBYTFSA-N 0 0 150.221 1.749 10 30 ADEERN Cc1ccc(NCCS)o1 258846313 573657184 /nfs/dbraw/zinc/65/71/84/573657184.db2.gz IMGOOCCWUIZTOU-UHFFFAOYSA-N 0 0 157.238 1.930 10 30 ADEERN COCCCc1nc(CC=O)cs1 258082568 573657203 /nfs/dbraw/zinc/65/72/03/573657203.db2.gz MOEJXEUMAHHVLU-UHFFFAOYSA-N 0 0 199.275 1.464 10 30 ADEERN OC[C@H](CS)c1ccccc1F 258083166 573657231 /nfs/dbraw/zinc/65/72/31/573657231.db2.gz JJTMBGPONDCPGX-SSDOTTSWSA-N 0 0 186.251 1.831 10 30 ADEERN N#Cc1cc2c(cc1CF)OCO2 258082309 573657258 /nfs/dbraw/zinc/65/72/58/573657258.db2.gz VSAIANXVMIBTQO-UHFFFAOYSA-N 0 0 179.150 1.756 10 30 ADEERN Cc1ccc(C[C@@H](C)C=O)cc1N 238457989 573657372 /nfs/dbraw/zinc/65/73/72/573657372.db2.gz GKCWGPFXEJVZKW-MRVPVSSYSA-N 0 0 177.247 1.955 10 30 ADEERN COC[C@H](CC#N)c1cscn1 259544906 573657375 /nfs/dbraw/zinc/65/73/75/573657375.db2.gz CLJHMCJJSGMOJK-ZETCQYMHSA-N 0 0 182.248 1.787 10 30 ADEERN N#C[C@@H]1Cc2cc(N)c(F)cc2O1 259544189 573657394 /nfs/dbraw/zinc/65/73/94/573657394.db2.gz ZZXIEMSANIYCLR-LURJTMIESA-N 0 0 178.166 1.235 10 30 ADEERN Cc1cccc2c1C[C@@](O)(C=O)CC2 257842105 573657407 /nfs/dbraw/zinc/65/74/07/573657407.db2.gz MMESFGCYVAZVSB-GFCCVEGCSA-N 0 0 190.242 1.414 10 30 ADEERN C=CC[C@@H]1O[C@@H](C)CC1=O 238457994 573657439 /nfs/dbraw/zinc/65/74/39/573657439.db2.gz QXVABDPGSMWZRU-XPUUQOCRSA-N 0 0 140.182 1.309 10 30 ADEERN Cc1nn(C)cc1-c1cnc(C#N)o1 259545578 573657447 /nfs/dbraw/zinc/65/74/47/573657447.db2.gz CMXOZBYIMGOQBJ-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN CN[C@H](c1ccc[nH]1)C1(C#N)CCC1 259544953 573657511 /nfs/dbraw/zinc/65/75/11/573657511.db2.gz VMNFPLIVLYXEKD-SNVBAGLBSA-N 0 0 189.262 1.969 10 30 ADEERN Cn1c(CC#N)c(N)c2ccccc21 259544248 573657695 /nfs/dbraw/zinc/65/76/95/573657695.db2.gz CJSBMRMPQGKMSY-UHFFFAOYSA-N 0 0 185.230 1.827 10 30 ADEERN Cc1nc(CC2CC2)[nH]c1CC#N 259544968 573657712 /nfs/dbraw/zinc/65/77/12/573657712.db2.gz BDRPTQXHXDHGFW-UHFFFAOYSA-N 0 0 175.235 1.737 10 30 ADEERN N#C[C@]1(c2ccccn2)CCCCN1 258508343 573657715 /nfs/dbraw/zinc/65/77/15/573657715.db2.gz BLNKZQKZZCIISQ-NSHDSACASA-N 0 0 187.246 1.574 10 30 ADEERN N#CC[C@@H]1CO[C@@H](Cc2ccco2)O1 258509036 573657770 /nfs/dbraw/zinc/65/77/70/573657770.db2.gz GDJZQLYRVBFMHQ-NXEZZACHSA-N 0 0 193.202 1.477 10 30 ADEERN N#CCc1ccc2c(c1F)OCO2 258082438 573657830 /nfs/dbraw/zinc/65/78/30/573657830.db2.gz VWOUPXXKQBZFMG-UHFFFAOYSA-N 0 0 179.150 1.620 10 30 ADEERN Cc1cccc(C2(C=O)COC2)c1 258853708 573657851 /nfs/dbraw/zinc/65/78/51/573657851.db2.gz QPQUIIQRYMZLMK-UHFFFAOYSA-N 0 0 176.215 1.462 10 30 ADEERN CS(=O)(=O)c1cc(F)cc(C#N)c1 258081661 573658101 /nfs/dbraw/zinc/65/81/01/573658101.db2.gz IWTDJCDYSKRLIA-UHFFFAOYSA-N 0 0 199.206 1.101 10 30 ADEERN C#CC[C@H](C[C@@H](C)C(C)(C)C)NN 126738592 573658105 /nfs/dbraw/zinc/65/81/05/573658105.db2.gz RSYMDEYLZLIZBL-NXEZZACHSA-N 0 0 182.311 1.914 10 30 ADEERN C[C@]12CCC[C@@H]3O[C@@]31CC=CC2=O 238472191 573658146 /nfs/dbraw/zinc/65/81/46/573658146.db2.gz NKQDKAIPLAQUPW-AXFHLTTASA-N 0 0 178.231 1.843 10 30 ADEERN N#CCCn1nc2ccc(F)cc2n1 107839032 573658190 /nfs/dbraw/zinc/65/81/90/573658190.db2.gz IJZQYTDBNLNLMD-UHFFFAOYSA-N 0 0 190.181 1.484 10 30 ADEERN N#C[C@H]1Cc2c(ccc(Cl)c2N)O1 259544186 573658209 /nfs/dbraw/zinc/65/82/09/573658209.db2.gz ZZUAOSHQXJEIDL-RXMQYKEDSA-N 0 0 194.621 1.749 10 30 ADEERN Cc1ncoc1[C@@H](C#N)N(C)C 259544278 573658238 /nfs/dbraw/zinc/65/82/38/573658238.db2.gz AYSNJUVURMMLMA-SSDOTTSWSA-N 0 0 165.196 1.109 10 30 ADEERN N#CCn1nc2cc(F)c(F)cc2n1 107838951 573658255 /nfs/dbraw/zinc/65/82/55/573658255.db2.gz GYLWQNHDCWYSRS-UHFFFAOYSA-N 0 0 194.144 1.233 10 30 ADEERN Cc1ncc(-c2ncc(CC#N)o2)o1 259544970 573658261 /nfs/dbraw/zinc/65/82/61/573658261.db2.gz CLNUUASSANKKOO-UHFFFAOYSA-N 0 0 189.174 1.704 10 30 ADEERN Cc1cc[nH]c(=O)c1CC#N 238471991 573658262 /nfs/dbraw/zinc/65/82/62/573658262.db2.gz VIWWOGQIIKOSPT-UHFFFAOYSA-N 0 0 148.165 1.162 10 30 ADEERN Cc1nc(C(=O)CC#N)c2ccccn12 258509070 573658320 /nfs/dbraw/zinc/65/83/20/573658320.db2.gz CWIXQEKNIOJQEL-UHFFFAOYSA-N 0 0 199.213 1.739 10 30 ADEERN C[C@]1(CC=O)CCCC(=O)C1 238471481 573658419 /nfs/dbraw/zinc/65/84/19/573658419.db2.gz BMZVFIZBLQONOJ-SECBINFHSA-N 0 0 154.209 1.725 10 30 ADEERN Cc1ncc(CO)c(C(F)F)c1C#N 238472703 573658481 /nfs/dbraw/zinc/65/84/81/573658481.db2.gz UULBAHNMJCYHEV-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN N#CCCn1nc2ccccc2n1 107838525 573658549 /nfs/dbraw/zinc/65/85/49/573658549.db2.gz OMYJHGKPQIECNI-UHFFFAOYSA-N 0 0 172.191 1.345 10 30 ADEERN Cc1ncoc1[C@H](C#N)N(C)C 259544284 573658659 /nfs/dbraw/zinc/65/86/59/573658659.db2.gz AYSNJUVURMMLMA-ZETCQYMHSA-N 0 0 165.196 1.109 10 30 ADEERN O=c1[nH]c2ccc(NCS)cc2[nH]1 258848898 573658795 /nfs/dbraw/zinc/65/87/95/573658795.db2.gz DETNMOZMOOJFDR-UHFFFAOYSA-N 0 0 195.247 1.155 10 30 ADEERN CC(C)[C@H]1OC[C@@H](CC#N)O1 258846537 573658836 /nfs/dbraw/zinc/65/88/36/573658836.db2.gz SGHDXMBGUMWLDB-SFYZADRCSA-N 0 0 155.197 1.298 10 30 ADEERN Cn1ccc2c1CCc1[nH]c(C#N)nc1-2 259544194 573658992 /nfs/dbraw/zinc/65/89/92/573658992.db2.gz CUSUQMKHEMEQJQ-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN C=C1C(=O)CC[C@@]1(C)C#N 238472838 573659019 /nfs/dbraw/zinc/65/90/19/573659019.db2.gz PYSGLQHMTYDRHL-QMMMGPOBSA-N 0 0 135.166 1.435 10 30 ADEERN C#C[C@@](C)(OC(N)=O)c1ccccc1 238471726 573659058 /nfs/dbraw/zinc/65/90/58/573659058.db2.gz IYJSBSDDHFWFGJ-LLVKDONJSA-N 0 0 189.214 1.630 10 30 ADEERN C#Cc1cc(C)ccc1CO 238471674 573659088 /nfs/dbraw/zinc/65/90/88/573659088.db2.gz UZXXMADTHAUIPV-UHFFFAOYSA-N 0 0 146.189 1.469 10 30 ADEERN C=CCc1ncn(COCC)c1C=O 238297815 573659115 /nfs/dbraw/zinc/65/91/15/573659115.db2.gz ONNRHDUOWJJOMH-UHFFFAOYSA-N 0 0 194.234 1.418 10 30 ADEERN Cc1ccc(CO)c2[nH]c(C#N)cc12 238472892 573659119 /nfs/dbraw/zinc/65/91/19/573659119.db2.gz DWJDQYQZYCGLAM-UHFFFAOYSA-N 0 0 186.214 1.840 10 30 ADEERN C[C@@H]1C[C@@H]2CCC(=O)C=C2O1 238472404 573659179 /nfs/dbraw/zinc/65/91/79/573659179.db2.gz XRBPRLWWXZTCNC-RQJHMYQMSA-N 0 0 152.193 1.658 10 30 ADEERN C/C(=N/NC(N)=S)c1occc1C 238472580 573659250 /nfs/dbraw/zinc/65/92/50/573659250.db2.gz RBKQOQKDDJUTKH-POHAHGRESA-N 0 0 197.263 1.145 10 30 ADEERN C#C[C@H](O)[C@@H]1[C@@H](C)C=CC[C@@H]1C 238471925 573659268 /nfs/dbraw/zinc/65/92/68/573659268.db2.gz MFFVSVUZEYKYOE-XWLWVQCSSA-N 0 0 164.248 1.829 10 30 ADEERN N#C[C@H]1Cc2cc(N)c(F)cc2O1 259544191 573659325 /nfs/dbraw/zinc/65/93/25/573659325.db2.gz ZZXIEMSANIYCLR-ZCFIWIBFSA-N 0 0 178.166 1.235 10 30 ADEERN CC(C)[C@@H]1OC[C@H](CC#N)O1 258846536 573659420 /nfs/dbraw/zinc/65/94/20/573659420.db2.gz SGHDXMBGUMWLDB-JGVFFNPUSA-N 0 0 155.197 1.298 10 30 ADEERN N#CC1(c2ccnc(=O)[nH]2)CCCC1 259544270 573659437 /nfs/dbraw/zinc/65/94/37/573659437.db2.gz CJSKFWJEYKPSIQ-UHFFFAOYSA-N 0 0 189.218 1.518 10 30 ADEERN OC[C@H](CS)c1ccncc1 258413236 573659460 /nfs/dbraw/zinc/65/94/60/573659460.db2.gz VPWVTXQYKRGBJP-MRVPVSSYSA-N 0 0 169.249 1.087 10 30 ADEERN Cc1ncc(-c2oncc2C#N)s1 259544321 573659502 /nfs/dbraw/zinc/65/95/02/573659502.db2.gz CWRQVLBDSKDPJF-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN CCCn1nc(C#N)c([O-])c1C 259544268 573659537 /nfs/dbraw/zinc/65/95/37/573659537.db2.gz AYQNINAUVFDWCK-UHFFFAOYSA-N 0 0 165.196 1.179 10 30 ADEERN C#CC[C@@H](C[C@H](C)C(C)(C)C)NN 126738794 573659573 /nfs/dbraw/zinc/65/95/73/573659573.db2.gz RSYMDEYLZLIZBL-UWVGGRQHSA-N 0 0 182.311 1.914 10 30 ADEERN COc1cc(C)c(NCC=O)cc1C 258850051 573659588 /nfs/dbraw/zinc/65/95/88/573659588.db2.gz IUXWNMUIEKZHJZ-UHFFFAOYSA-N 0 0 193.246 1.923 10 30 ADEERN C[C@@H](C=O)SC(F)(F)F 238471461 573659597 /nfs/dbraw/zinc/65/95/97/573659597.db2.gz JWCCAPSUBMZNPI-VKHMYHEASA-N 0 0 158.144 1.827 10 30 ADEERN Cc1cc2c(cc1[C@@H](F)C=O)OCO2 257843374 573659639 /nfs/dbraw/zinc/65/96/39/573659639.db2.gz MYBFEUZEKRMKKA-QMMMGPOBSA-N 0 0 196.177 1.933 10 30 ADEERN C#CC[C@H](CC1CCSCC1)NN 126742707 573659644 /nfs/dbraw/zinc/65/96/44/573659644.db2.gz QIMZNNYZOIEDLL-SNVBAGLBSA-N 0 0 198.335 1.375 10 30 ADEERN N#CCCn1cc(C2CCC2)[nH]c1=O 259544225 573659679 /nfs/dbraw/zinc/65/96/79/573659679.db2.gz CVLKHUDZGBJNCG-UHFFFAOYSA-N 0 0 191.234 1.770 10 30 ADEERN CCOC(=O)c1cc(C#N)ncc1C 307115411 573662612 /nfs/dbraw/zinc/66/26/12/573662612.db2.gz UEGBBFLGLPUWNA-UHFFFAOYSA-N 0 0 190.202 1.438 10 30 ADEERN CC1(C)CCC[C@@]1(C#N)NCCO 86866100 573662657 /nfs/dbraw/zinc/66/26/57/573662657.db2.gz FQRZVCKLJFPDOP-JTQLQIEISA-N 0 0 182.267 1.041 10 30 ADEERN Cc1ccn2nc(CC#N)nc2c1 107832183 573662765 /nfs/dbraw/zinc/66/27/65/573662765.db2.gz IZLVLAMTVDYDCD-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1cncc2c1[C@@H](C#N)NCC2 259544885 573662800 /nfs/dbraw/zinc/66/28/00/573662800.db2.gz BDBYSOUAPNRQDC-SECBINFHSA-N 0 0 173.219 1.100 10 30 ADEERN Cc1cc(CCN[C@H](C)CC#N)on1 308665711 573662815 /nfs/dbraw/zinc/66/28/15/573662815.db2.gz SHXRJCIEHKYOHQ-MRVPVSSYSA-N 0 0 193.250 1.417 10 30 ADEERN Cc1ccc(CO)c([C@@H](N)CC#N)c1 238472057 573662986 /nfs/dbraw/zinc/66/29/86/573662986.db2.gz WFAIMCKACBUFDC-NSHDSACASA-N 0 0 190.246 1.401 10 30 ADEERN C=CCCC1=N[C@@H](C)C(=O)NCC1 238472565 573663048 /nfs/dbraw/zinc/66/30/48/573663048.db2.gz QQFCWWCQMFTGDJ-QMMMGPOBSA-N 0 0 180.251 1.302 10 30 ADEERN N#CCn1nc2ccc(Cl)cc2n1 107839224 573663130 /nfs/dbraw/zinc/66/31/30/573663130.db2.gz PKTDEJSOCSXSAZ-UHFFFAOYSA-N 0 0 192.609 1.608 10 30 ADEERN CN[C@@H](c1ccc[nH]1)C1(C#N)CCC1 259544947 573663131 /nfs/dbraw/zinc/66/31/31/573663131.db2.gz VMNFPLIVLYXEKD-JTQLQIEISA-N 0 0 189.262 1.969 10 30 ADEERN CC(=O)C1=C(C)N[C@H](C)[C@@H](C(C)=O)C1 238471496 573663136 /nfs/dbraw/zinc/66/31/36/573663136.db2.gz PCRTXTLRERODLX-LDWIPMOCSA-N 0 0 195.262 1.436 10 30 ADEERN C[C@H]1NC2=C(C(=O)CCC2)[C@@H](C)O1 238471922 573663159 /nfs/dbraw/zinc/66/31/59/573663159.db2.gz BEECPCYCJZFURQ-RQJHMYQMSA-N 0 0 181.235 1.348 10 30 ADEERN C[C@]1(CCC#N)CCC(=O)CC1=O 238472034 573663166 /nfs/dbraw/zinc/66/31/66/573663166.db2.gz UDXJSTISGWSYJT-JTQLQIEISA-N 0 0 179.219 1.619 10 30 ADEERN Cc1ccc(CO)c([C@H](N)CC#N)c1 238472318 573663196 /nfs/dbraw/zinc/66/31/96/573663196.db2.gz WFAIMCKACBUFDC-LLVKDONJSA-N 0 0 190.246 1.401 10 30 ADEERN N#C[C@H](C[NH3+])Cc1ccsc1 259544308 573663241 /nfs/dbraw/zinc/66/32/41/573663241.db2.gz AYTNAODPVWIQDD-QMMMGPOBSA-N 0 0 166.249 1.389 10 30 ADEERN COC[C@@H](CC#N)c1cscn1 259544884 573663321 /nfs/dbraw/zinc/66/33/21/573663321.db2.gz CLJHMCJJSGMOJK-SSDOTTSWSA-N 0 0 182.248 1.787 10 30 ADEERN CCNc1cc(NCCC#N)ncn1 258859164 573663355 /nfs/dbraw/zinc/66/33/55/573663355.db2.gz CAOQPNYOQMSSPI-UHFFFAOYSA-N 0 0 191.238 1.234 10 30 ADEERN C[C@@H]1O[C@H]1c1ccc2c(c1)OCCO2 258862021 573663447 /nfs/dbraw/zinc/66/34/47/573663447.db2.gz RIZKRJBZKYFISK-WRWORJQWSA-N 0 0 192.214 1.918 10 30 ADEERN N#CCNc1ccc2oc(=O)[nH]c2c1 258857235 573663469 /nfs/dbraw/zinc/66/34/69/573663469.db2.gz SLVKTKLOSXGVPT-UHFFFAOYSA-N 0 0 189.174 1.057 10 30 ADEERN CC1(C)CCC[C@]1(O)CC#N 86870125 573663509 /nfs/dbraw/zinc/66/35/09/573663509.db2.gz YNZSEBQXHKOFBX-VIFPVBQESA-N 0 0 153.225 1.841 10 30 ADEERN COCC[C@@]1(C)OC[C@H](CC#N)O1 258855334 573665125 /nfs/dbraw/zinc/66/51/25/573665125.db2.gz SQMXCVGIGTXSKY-IUCAKERBSA-N 0 0 185.223 1.068 10 30 ADEERN Cc1cc2c(cc1C)[C@H](C=O)NCC2 75646178 573665145 /nfs/dbraw/zinc/66/51/45/573665145.db2.gz UBALXVZKUDNMAA-LBPRGKRZSA-N 0 0 189.258 1.689 10 30 ADEERN CCOC1=CC(O)=C(C=O)[C@H](C)C1 224525116 573665151 /nfs/dbraw/zinc/66/51/51/573665151.db2.gz CCRSLIUOUBDOKQ-WRDFDADTSA-N 0 0 182.219 1.958 10 30 ADEERN CC1(C)CC[C@@](C)(C#N)C1=O 86870435 573665231 /nfs/dbraw/zinc/66/52/31/573665231.db2.gz OOXLMGRGHIHUKR-VIFPVBQESA-N 0 0 151.209 1.905 10 30 ADEERN CC1(C)CCC[C@@]12CO2 86869426 573665243 /nfs/dbraw/zinc/66/52/43/573665243.db2.gz IWSWZPYTQFKZKG-MRVPVSSYSA-N 0 0 126.199 1.966 10 30 ADEERN N#CC[C@H]1C[C@@]12C(=O)Nc1ccccc12 214933101 573665268 /nfs/dbraw/zinc/66/52/68/573665268.db2.gz JTPSOWQKWFJOCW-QPUJVOFHSA-N 0 0 198.225 1.810 10 30 ADEERN CCc1ccc2nnc(C#N)c(N)c2c1 259546268 573665302 /nfs/dbraw/zinc/66/53/02/573665302.db2.gz CXUOLBSATRGVLD-UHFFFAOYSA-N 0 0 198.229 1.646 10 30 ADEERN CN(C)[C@H](C#N)c1c[nH]c2c1CCC2 259546483 573665344 /nfs/dbraw/zinc/66/53/44/573665344.db2.gz DBNHRDGHVRUZME-LLVKDONJSA-N 0 0 189.262 1.630 10 30 ADEERN CCn1cncc1C(C)(C)C#N 259546561 573665361 /nfs/dbraw/zinc/66/53/61/573665361.db2.gz BGVCTHWNTIZUMH-UHFFFAOYSA-N 0 0 163.224 1.704 10 30 ADEERN C[C@@]1(C#N)CC[C@H]2CCCN21 238476424 573665462 /nfs/dbraw/zinc/66/54/62/573665462.db2.gz SLIFDAOEPBSZAV-BDAKNGLRSA-N 0 0 150.225 1.527 10 30 ADEERN CSC(=NCC(C)C)NC#N 83824379 573665506 /nfs/dbraw/zinc/66/55/06/573665506.db2.gz MAOAHLCDYMJYAQ-UHFFFAOYSA-N 0 0 171.269 1.432 10 30 ADEERN COCCNc1ncc(C#N)s1 258858577 573665515 /nfs/dbraw/zinc/66/55/15/573665515.db2.gz BWSZVFOMDINMBY-UHFFFAOYSA-N 0 0 183.236 1.073 10 30 ADEERN Cc1cc(O)c(O)cc1CC=O 257843853 573665517 /nfs/dbraw/zinc/66/55/17/573665517.db2.gz PHVSZWMLABJQFW-UHFFFAOYSA-N 0 0 166.176 1.148 10 30 ADEERN O=C(CCS)c1ccc[nH]1 259153010 573665543 /nfs/dbraw/zinc/66/55/43/573665543.db2.gz NCJBKMYAAZLNDO-UHFFFAOYSA-N 0 0 155.222 1.517 10 30 ADEERN N#C[C@@H]1CC[C@@H]2COC[C@@H]2C1 259617119 573667047 /nfs/dbraw/zinc/66/70/47/573667047.db2.gz NFDBUKUNDQTYJN-HLTSFMKQSA-N 0 0 151.209 1.573 10 30 ADEERN N#Cc1cc2c(nc3n2CCS3)[nH]1 259546485 573665599 /nfs/dbraw/zinc/66/55/99/573665599.db2.gz DBPXXCBJKLUYCY-UHFFFAOYSA-N 0 0 190.231 1.342 10 30 ADEERN C[C@@H]1C[C@@H]2OCCC[C@@H]2O[C@@H]1C=O 238474649 573665657 /nfs/dbraw/zinc/66/56/57/573665657.db2.gz UYHAHIDTUXPXGE-XFWSIPNHSA-N 0 0 184.235 1.158 10 30 ADEERN C[C@@]12O[C@]1(C)c1ccccc1C2=O 238474311 573665700 /nfs/dbraw/zinc/66/57/00/573665700.db2.gz IHGRIVXOHOEKHX-MNOVXSKESA-N 0 0 174.199 1.887 10 30 ADEERN C=C[C@](O)(c1ccccc1)[C@@H](C)O 238475253 573665720 /nfs/dbraw/zinc/66/57/20/573665720.db2.gz KCWHYSPAGLABJP-MWLCHTKSSA-N 0 0 178.231 1.441 10 30 ADEERN Cc1ccc2c(c1C)[C@H](C=O)NCC2 75646172 573665729 /nfs/dbraw/zinc/66/57/29/573665729.db2.gz NXNSEIYLYWFUPN-NSHDSACASA-N 0 0 189.258 1.689 10 30 ADEERN N#C[C@@H]1CC[C@H]2COC[C@@H]2C1 259617129 573665737 /nfs/dbraw/zinc/66/57/37/573665737.db2.gz NFDBUKUNDQTYJN-VGMNWLOBSA-N 0 0 151.209 1.573 10 30 ADEERN C[C@@]1(C#N)CC[C@@H]2CCCN21 238476407 573665782 /nfs/dbraw/zinc/66/57/82/573665782.db2.gz SLIFDAOEPBSZAV-IUCAKERBSA-N 0 0 150.225 1.527 10 30 ADEERN C=C[C@H](C)[C@@H](O)/C=C\C 166601158 573665787 /nfs/dbraw/zinc/66/57/87/573665787.db2.gz GNLQOVSHGKKSBZ-RGGFDPLPSA-N 0 0 126.199 1.746 10 30 ADEERN Cc1ccc(C2(C=O)COC2)cc1 238474557 573665096 /nfs/dbraw/zinc/66/50/96/573665096.db2.gz MZHGJQZSXFKZOF-UHFFFAOYSA-N 0 0 176.215 1.462 10 30 ADEERN CC(C)C1=CC[C@H](C)C(C=O)=C1O 224523938 573667545 /nfs/dbraw/zinc/66/75/45/573667545.db2.gz OPWDYXOOSIXYOB-WPRPVWTQSA-N 0 0 180.247 1.993 10 30 ADEERN C[C@@](C#N)(C(N)=O)C1=CCCCC1 238475263 573667571 /nfs/dbraw/zinc/66/75/71/573667571.db2.gz GUKDUKDSVWJCAK-JTQLQIEISA-N 0 0 178.235 1.502 10 30 ADEERN Cn1ccc(-c2ncc(C#N)o2)c1 259546527 573667582 /nfs/dbraw/zinc/66/75/82/573667582.db2.gz BGAWUMQJIFWIBQ-UHFFFAOYSA-N 0 0 173.175 1.552 10 30 ADEERN Cc1ccc(CCNCC#N)cc1C 258862969 573667583 /nfs/dbraw/zinc/66/75/83/573667583.db2.gz TWORNVPYQVTCBN-UHFFFAOYSA-N 0 0 188.274 1.959 10 30 ADEERN C=CCOCCNC(=O)C=C(C)C 393587984 573667586 /nfs/dbraw/zinc/66/75/86/573667586.db2.gz YHNQIFLYPUOPTF-UHFFFAOYSA-N 0 0 183.251 1.271 10 30 ADEERN C=C[C@@H](C)CN(C)C(=O)CC 393644750 573667663 /nfs/dbraw/zinc/66/76/63/573667663.db2.gz BZHCREMSBJEYBB-MRVPVSSYSA-N 0 0 155.241 1.677 10 30 ADEERN Cc1ccc([C@@H](N)C#N)c(Cl)n1 238475111 573667672 /nfs/dbraw/zinc/66/76/72/573667672.db2.gz QFKDWUQGJAAWIP-ZETCQYMHSA-N 0 0 181.626 1.567 10 30 ADEERN C#CC[C@@]1(C)C(=O)CC[C@]1(O)C=C 238468144 573675490 /nfs/dbraw/zinc/67/54/90/573675490.db2.gz OTRWGISIRCERIS-WDEREUQCSA-N 0 0 178.231 1.296 10 30 ADEERN Cc1cc2c(cc1C)[C@@H](C=O)NCC2 75646180 573667064 /nfs/dbraw/zinc/66/70/64/573667064.db2.gz UBALXVZKUDNMAA-GFCCVEGCSA-N 0 0 189.258 1.689 10 30 ADEERN COCC[C@]1(C#N)CCC(C)(C)C1=O 86870473 573667077 /nfs/dbraw/zinc/66/70/77/573667077.db2.gz DPEYRHVGIAOHPK-NSHDSACASA-N 0 0 195.262 1.922 10 30 ADEERN CC1(C)CC[C@](C)(C#N)C1=O 86870437 573667086 /nfs/dbraw/zinc/66/70/86/573667086.db2.gz OOXLMGRGHIHUKR-SECBINFHSA-N 0 0 151.209 1.905 10 30 ADEERN O=CCNc1ccc(F)c(F)c1 258859074 573667102 /nfs/dbraw/zinc/66/71/02/573667102.db2.gz JSIDKDCZQYJIGU-UHFFFAOYSA-N 0 0 171.146 1.576 10 30 ADEERN C#C[C@@H](CC)OC(=O)c1nccs1 308416465 573667112 /nfs/dbraw/zinc/66/71/12/573667112.db2.gz NJFNXYPBQARLKZ-ZETCQYMHSA-N 0 0 195.243 1.712 10 30 ADEERN Cc1ccc2c(c1C)[C@@H](C=O)NCC2 75646175 573667127 /nfs/dbraw/zinc/66/71/27/573667127.db2.gz NXNSEIYLYWFUPN-LLVKDONJSA-N 0 0 189.258 1.689 10 30 ADEERN CC(=CC(=O)Nc1ccccc1)NN 238476253 573667140 /nfs/dbraw/zinc/66/71/40/573667140.db2.gz DVGBERHBEBBXRC-JYRVWZFOSA-N 0 0 191.234 1.350 10 30 ADEERN Cc1ccc([C@H](N)S)o1 259546398 573667171 /nfs/dbraw/zinc/66/71/71/573667171.db2.gz UJYRKOSSOJSYOB-ZCFIWIBFSA-N 0 0 143.211 1.475 10 30 ADEERN Cc1ccc(O)c(S[C@@H](C)C=O)n1 238474798 573667186 /nfs/dbraw/zinc/66/71/86/573667186.db2.gz UXIIEAVWZDVUIJ-ZETCQYMHSA-N 0 0 197.259 1.775 10 30 ADEERN CC[C@H](CC#N)C(=O)c1cnn(C)c1 43368368 573667197 /nfs/dbraw/zinc/66/71/97/573667197.db2.gz WTPZXPXDIZEVJQ-MRVPVSSYSA-N 0 0 191.234 1.543 10 30 ADEERN CSC(=NC1CCCC1)NC#N 83824056 573667225 /nfs/dbraw/zinc/66/72/25/573667225.db2.gz GCRFJXMXGOOAKS-UHFFFAOYSA-N 0 0 183.280 1.719 10 30 ADEERN C=C[C@@H]([NH3+])c1cc(C#N)c(C)cc1[O-] 238475010 573667242 /nfs/dbraw/zinc/66/72/42/573667242.db2.gz IYUUPYHNCOHURN-SNVBAGLBSA-N 0 0 188.230 1.758 10 30 ADEERN CNc1nc(C(C)C)cc(C#N)c1N 259546396 573667277 /nfs/dbraw/zinc/66/72/77/573667277.db2.gz CZKBFPFVTKDKLO-UHFFFAOYSA-N 0 0 190.250 1.701 10 30 ADEERN C=CCCNC(=O)c1ccncc1 162168863 573667278 /nfs/dbraw/zinc/66/72/78/573667278.db2.gz KVENTCVRYLBKLI-UHFFFAOYSA-N 0 0 176.219 1.388 10 30 ADEERN CC1(C)CCC[C@]12CO2 86869428 573667339 /nfs/dbraw/zinc/66/73/39/573667339.db2.gz IWSWZPYTQFKZKG-QMMMGPOBSA-N 0 0 126.199 1.966 10 30 ADEERN Cc1ccc(C)c2c1CCN[C@@H]2C=O 75649127 573667371 /nfs/dbraw/zinc/66/73/71/573667371.db2.gz YAQUSEINWLFLSO-LLVKDONJSA-N 0 0 189.258 1.689 10 30 ADEERN CSC(=N[C@H](C)C(C)C)NC#N 83824193 573667375 /nfs/dbraw/zinc/66/73/75/573667375.db2.gz VGKIIOURLHLTID-SSDOTTSWSA-N 0 0 185.296 1.821 10 30 ADEERN N#C[C@@H]1CC[C@H]2COC[C@H]2C1 259617122 573667421 /nfs/dbraw/zinc/66/74/21/573667421.db2.gz NFDBUKUNDQTYJN-HRDYMLBCSA-N 0 0 151.209 1.573 10 30 ADEERN C=CCC[C@H]1NC(=O)CC[C@@H]1C 238475202 573667466 /nfs/dbraw/zinc/66/74/66/573667466.db2.gz GJZIWLXZXZDNEE-DTWKUNHWSA-N 0 0 167.252 1.867 10 30 ADEERN CC[C@H](C#N)C(=O)Nc1cc[nH]c1 258857621 573667895 /nfs/dbraw/zinc/66/78/95/573667895.db2.gz VENUZZGFRQEHOK-SSDOTTSWSA-N 0 0 177.207 1.503 10 30 ADEERN CC1(C)CCC[C@@]1(O)CC#N 86870126 573667990 /nfs/dbraw/zinc/66/79/90/573667990.db2.gz YNZSEBQXHKOFBX-SECBINFHSA-N 0 0 153.225 1.841 10 30 ADEERN Cc1ccnc2[nH]cc(/C=N/O)c12 238474542 573668553 /nfs/dbraw/zinc/66/85/53/573668553.db2.gz DOZBNNNVIPNLCM-LFYBBSHMSA-N 0 0 175.191 1.679 10 30 ADEERN Cc1ccccc1CCN(C)CC=O 258855327 573668038 /nfs/dbraw/zinc/66/80/38/573668038.db2.gz JJWWFEWPDGDSQO-UHFFFAOYSA-N 0 0 191.274 1.668 10 30 ADEERN CC1(C)CCC/C1=N\NC(N)=S 86869894 573668079 /nfs/dbraw/zinc/66/80/79/573668079.db2.gz AVPMXLUVGHGXHI-UXBLZVDNSA-N 0 0 185.296 1.386 10 30 ADEERN COCC[C@]1(C)OC[C@H](CC#N)O1 258855331 573668109 /nfs/dbraw/zinc/66/81/09/573668109.db2.gz SQMXCVGIGTXSKY-DTWKUNHWSA-N 0 0 185.223 1.068 10 30 ADEERN C=CC#C/C=C/[C@H](C)O 238476196 573668115 /nfs/dbraw/zinc/66/81/15/573668115.db2.gz IOWIOQLDMJVOJN-CZEYKFRCSA-N 0 0 122.167 1.113 10 30 ADEERN C=C1C[C@]1(C)CCCO 238475086 573668249 /nfs/dbraw/zinc/66/82/49/573668249.db2.gz IVUSLCXGHSFESP-QMMMGPOBSA-N 0 0 126.199 1.725 10 30 ADEERN CC(C)C1=CC[C@@H](C)C(C=O)=C1O 224523801 573668267 /nfs/dbraw/zinc/66/82/67/573668267.db2.gz OPWDYXOOSIXYOB-PSASIEDQSA-N 0 0 180.247 1.993 10 30 ADEERN N#CC[C@@H]1CCCCN1c1ccon1 259546448 573668343 /nfs/dbraw/zinc/66/83/43/573668343.db2.gz DAGJOTYZXHZWSD-VIFPVBQESA-N 0 0 191.234 1.947 10 30 ADEERN Cc1ccc([C@@H](N)S)o1 259546395 573668351 /nfs/dbraw/zinc/66/83/51/573668351.db2.gz UJYRKOSSOJSYOB-LURJTMIESA-N 0 0 143.211 1.475 10 30 ADEERN C/C(=N/O)c1cc2ccncc2[nH]1 238474579 573668364 /nfs/dbraw/zinc/66/83/64/573668364.db2.gz JIYDZNREXHXJDT-SDQBBNPISA-N 0 0 175.191 1.761 10 30 ADEERN C[C@](C#N)(C(N)=O)C1=CCCCC1 238475247 573668391 /nfs/dbraw/zinc/66/83/91/573668391.db2.gz GUKDUKDSVWJCAK-SNVBAGLBSA-N 0 0 178.235 1.502 10 30 ADEERN C[C@H]1C[C@@H]([C@H](N)C#N)C[C@@H](C)O1 259617167 573668417 /nfs/dbraw/zinc/66/84/17/573668417.db2.gz NFIXVOATBUGYRY-RYPBNFRJSA-N 0 0 168.240 1.041 10 30 ADEERN N#Cc1cccc(-c2c[nH]c(=O)[nH]2)c1 258075711 573668446 /nfs/dbraw/zinc/66/84/46/573668446.db2.gz MRAGRVCOWXKZLU-UHFFFAOYSA-N 0 0 185.186 1.242 10 30 ADEERN O=CC#C[C@@H]1CCCCS1 258076248 573675524 /nfs/dbraw/zinc/67/55/24/573675524.db2.gz FPDUTYCZDBANRD-QMMMGPOBSA-N 0 0 154.234 1.474 10 30 ADEERN Cc1nnc(N=CN(C)C)s1 263630557 573675602 /nfs/dbraw/zinc/67/56/02/573675602.db2.gz IFNVZINEOSUPCM-UHFFFAOYSA-N 0 0 170.241 1.068 10 30 ADEERN C/C(C#Cc1ccco1)=C/CO 238468580 573676187 /nfs/dbraw/zinc/67/61/87/573676187.db2.gz IRGBINFSPZFDQS-TWGQIWQCSA-N 0 0 162.188 1.570 10 30 ADEERN CN(Cc1ccccc1)C(=O)C#N 258870859 573676196 /nfs/dbraw/zinc/67/61/96/573676196.db2.gz ZNVBDVNZTZMTKX-UHFFFAOYSA-N 0 0 174.203 1.169 10 30 ADEERN CC(C)C[C@H](C#N)C(=O)[C@H]1CCOC1 43375280 573676202 /nfs/dbraw/zinc/67/62/02/573676202.db2.gz FJYUOWVBLDXHHD-VHSXEESVSA-N 0 0 195.262 1.778 10 30 ADEERN NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 308412930 573675626 /nfs/dbraw/zinc/67/56/26/573675626.db2.gz PEDZVYBQDBHLGH-UHFFFAOYSA-N 0 0 199.597 1.541 10 30 ADEERN C=C1CCC[C@@H]1[C@@H](C)O 238467557 573675634 /nfs/dbraw/zinc/67/56/34/573675634.db2.gz TVEKLNBXFNSLSX-SFYZADRCSA-N 0 0 126.199 1.724 10 30 ADEERN Cc1ncc(CC#N)c(C(F)F)c1N 238467904 573676215 /nfs/dbraw/zinc/67/62/15/573676215.db2.gz RGCGDBYROVLJMV-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN COc1ccc(F)cc1CNCC#N 258870434 573675640 /nfs/dbraw/zinc/67/56/40/573675640.db2.gz UNOUHKDSGNGOIJ-UHFFFAOYSA-N 0 0 194.209 1.447 10 30 ADEERN C#CCC1(C)C(=O)CCCC1=O 238468163 573675745 /nfs/dbraw/zinc/67/57/45/573675745.db2.gz UPRHRMOIYKUOJM-JTQLQIEISA-N 0 0 164.204 1.821 10 30 ADEERN C#CC[C@@]1(C)C(=O)CC[C@@]1(O)C=C 238468131 573675758 /nfs/dbraw/zinc/67/57/58/573675758.db2.gz OTRWGISIRCERIS-QWRGUYRKSA-N 0 0 178.231 1.296 10 30 ADEERN CN(CS)c1cccnc1 258869269 573675805 /nfs/dbraw/zinc/67/58/05/573675805.db2.gz GOLOWLSWDMROFZ-UHFFFAOYSA-N 0 0 154.238 1.405 10 30 ADEERN Cc1nn(C2CC2)c2ncc(C#N)cc12 257846026 573675824 /nfs/dbraw/zinc/67/58/24/573675824.db2.gz CXIGZDWQRULHRN-UHFFFAOYSA-N 0 0 198.229 1.946 10 30 ADEERN CC(C)(C#N)Nc1ccc[nH]1 258872602 573675826 /nfs/dbraw/zinc/67/58/26/573675826.db2.gz UQAJNBITGRCBHM-UHFFFAOYSA-N 0 0 149.197 1.729 10 30 ADEERN 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190.246 1.401 10 30 ADEERN N#C[C@H](CC=O)c1cccs1 259550703 573678947 /nfs/dbraw/zinc/67/89/47/573678947.db2.gz BPWRVQSYJJRQAA-ZETCQYMHSA-N 0 0 165.217 1.944 10 30 ADEERN Cc1ccc(C#N)cc1N[S@@](C)=O 306677878 573678968 /nfs/dbraw/zinc/67/89/68/573678968.db2.gz AGWYZYUIAGDWPT-CYBMUJFWSA-N 0 0 194.259 1.572 10 30 ADEERN CN[C@H](S)c1ccc(C)o1 259549308 573679025 /nfs/dbraw/zinc/67/90/25/573679025.db2.gz VRQAKIPCZOXPEZ-SSDOTTSWSA-N 0 0 157.238 1.736 10 30 ADEERN C[C@]1(c2ccccc2)O[C@@H]1C=O 238469489 573679031 /nfs/dbraw/zinc/67/90/31/573679031.db2.gz DJTYCKQCMWXYDU-NXEZZACHSA-N 0 0 162.188 1.500 10 30 ADEERN COc1c(C)cc([C@H](N)C=O)cc1C 259549931 573679045 /nfs/dbraw/zinc/67/90/45/573679045.db2.gz XKOVOORPUMFRIA-SNVBAGLBSA-N 0 0 193.246 1.511 10 30 ADEERN C=C[C@H](C)Nc1n[nH]c(=S)n1C 238469791 573679078 /nfs/dbraw/zinc/67/90/78/573679078.db2.gz OFIWQZGUSVOQKS-YFKPBYRVSA-N 0 0 184.268 1.464 10 30 ADEERN Cc1c(F)ccc2c1[C@H](C=O)NCC2 75712482 573679097 /nfs/dbraw/zinc/67/90/97/573679097.db2.gz 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/nfs/dbraw/zinc/67/85/23/573678523.db2.gz GZZSERPFJXNWAI-KXUCPTDWSA-N 0 0 174.203 1.334 10 30 ADEERN N#CCOc1c(F)cc(C=O)cc1F 86894830 573681345 /nfs/dbraw/zinc/68/13/45/573681345.db2.gz FRLPYTDTSVYLIQ-UHFFFAOYSA-N 0 0 197.140 1.680 10 30 ADEERN C[C@@H](C#N)Nc1ccncc1 258874919 573681458 /nfs/dbraw/zinc/68/14/58/573681458.db2.gz UZJBRYKHRZVVCC-ZETCQYMHSA-N 0 0 147.181 1.406 10 30 ADEERN N#C[C@@H]1C[C@@H]2CCCO[C@H]2C1 259551855 573681497 /nfs/dbraw/zinc/68/14/97/573681497.db2.gz HJYLHQXBGUCPET-VGMNWLOBSA-N 0 0 151.209 1.715 10 30 ADEERN C[C@H](CC=O)[C@@H]1CCOC(C)(C)O1 238469763 573681571 /nfs/dbraw/zinc/68/15/71/573681571.db2.gz GNVDJPPVSBOLMG-BDAKNGLRSA-N 0 0 186.251 1.753 10 30 ADEERN Cc1ccc(F)c2c1CCN[C@H]2C=O 75736231 573681583 /nfs/dbraw/zinc/68/15/83/573681583.db2.gz PMLOCVGYKXAPKI-JTQLQIEISA-N 0 0 193.221 1.520 10 30 ADEERN C#C[C@](C)(O)C[C@H](O)[C@@H]1CC=CCC1 238469160 573681584 /nfs/dbraw/zinc/68/15/84/573681584.db2.gz NLGOEMGMMMMUII-WOPDTQHZSA-N 0 0 194.274 1.478 10 30 ADEERN Cn1ccc(-c2cnoc2)c1C#N 259551819 573681607 /nfs/dbraw/zinc/68/16/07/573681607.db2.gz HIRCFOQVKBEKJN-UHFFFAOYSA-N 0 0 173.175 1.552 10 30 ADEERN N#Cc1ccc(-n2cccc2C#N)cn1 159500114 573681609 /nfs/dbraw/zinc/68/16/09/573681609.db2.gz UAGCIXOPOACAQG-UHFFFAOYSA-N 0 0 194.197 1.616 10 30 ADEERN Cc1cc(CC#N)c(C(F)F)nc1N 238469304 573681634 /nfs/dbraw/zinc/68/16/34/573681634.db2.gz FQCPCUBPUJZVNA-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN N#C[C@H]1C[C@@H]2OCCC[C@@H]2C1 259551850 573681644 /nfs/dbraw/zinc/68/16/44/573681644.db2.gz HJYLHQXBGUCPET-HLTSFMKQSA-N 0 0 151.209 1.715 10 30 ADEERN CC(C)n1cc(C#N)nc1Cl 259551844 573681663 /nfs/dbraw/zinc/68/16/63/573681663.db2.gz HJOZELGCVNSORA-UHFFFAOYSA-N 0 0 169.615 1.989 10 30 ADEERN C[C@H]1CNC2=C1C(=O)CCC2 238469098 573681668 /nfs/dbraw/zinc/68/16/68/573681668.db2.gz NNWAPAHWQDMTDX-LURJTMIESA-N 0 0 151.209 1.233 10 30 ADEERN CC1=C[C@@](C)([C@H](C)CC=O)OC1=O 238469881 573681678 /nfs/dbraw/zinc/68/16/78/573681678.db2.gz DJCPTIJHVULQAI-SCZZXKLOSA-N 0 0 182.219 1.473 10 30 ADEERN C[C@H](C#N)Nc1ccncc1 258874917 573681693 /nfs/dbraw/zinc/68/16/93/573681693.db2.gz UZJBRYKHRZVVCC-SSDOTTSWSA-N 0 0 147.181 1.406 10 30 ADEERN N#CC[C@H](N1CCCC1)C(F)(F)F 259551669 573681753 /nfs/dbraw/zinc/68/17/53/573681753.db2.gz UJPAESUINBDNJA-ZETCQYMHSA-N 0 0 192.184 1.927 10 30 ADEERN N#CC[C@@H](N1CCCC1)C(F)(F)F 259551668 573681762 /nfs/dbraw/zinc/68/17/62/573681762.db2.gz UJPAESUINBDNJA-SSDOTTSWSA-N 0 0 192.184 1.927 10 30 ADEERN N#Cc1cccc2[nH]cc(N)c12 259551761 573681777 /nfs/dbraw/zinc/68/17/77/573681777.db2.gz HGVTWJGIWIDUIJ-UHFFFAOYSA-N 0 0 157.176 1.622 10 30 ADEERN Cn1cc(C#N)cc1C(=O)C1CC1 259551770 573681803 /nfs/dbraw/zinc/68/18/03/573681803.db2.gz HHKBGUCEFWQYHR-UHFFFAOYSA-N 0 0 174.203 1.489 10 30 ADEERN CC(C)C[C@@H]1CN(CCC#N)C(=O)N1 259551593 573681835 /nfs/dbraw/zinc/68/18/35/573681835.db2.gz UAWYXICVRUTULB-SECBINFHSA-N 0 0 195.266 1.340 10 30 ADEERN CC(=CO)C(=O)c1cc(C)on1 238469359 573681861 /nfs/dbraw/zinc/68/18/61/573681861.db2.gz CUBGCLCNOFIGSQ-PLNGDYQASA-N 0 0 167.164 1.628 10 30 ADEERN C=CCOC1=CC[C@H](C)C1=O 238469016 573681924 /nfs/dbraw/zinc/68/19/24/573681924.db2.gz NRMGIZKAIOBSRR-ZETCQYMHSA-N 0 0 152.193 1.682 10 30 ADEERN N#CCCN1C[C@H](C2CCC2)NC1=O 259551526 573681928 /nfs/dbraw/zinc/68/19/28/573681928.db2.gz UAIHQJYVUMXQDN-SECBINFHSA-N 0 0 193.250 1.094 10 30 ADEERN CC(C)C[C@H]1CN(CCC#N)C(=O)N1 259551596 573681935 /nfs/dbraw/zinc/68/19/35/573681935.db2.gz UAWYXICVRUTULB-VIFPVBQESA-N 0 0 195.266 1.340 10 30 ADEERN COC(=O)NC1CCC(CC#N)CC1 259155556 573681964 /nfs/dbraw/zinc/68/19/64/573681964.db2.gz NFHBVRURPRATSL-UHFFFAOYSA-N 0 0 196.250 1.815 10 30 ADEERN N#C[C@@H]1C[C@@H]2CCCO[C@@H]2C1 259551852 573681975 /nfs/dbraw/zinc/68/19/75/573681975.db2.gz HJYLHQXBGUCPET-HRDYMLBCSA-N 0 0 151.209 1.715 10 30 ADEERN N#C[C@@H]1C[C@H]2CCCO[C@@H]2C1 259551853 573681988 /nfs/dbraw/zinc/68/19/88/573681988.db2.gz HJYLHQXBGUCPET-IWSPIJDZSA-N 0 0 151.209 1.715 10 30 ADEERN CCCN1CCCN(CCC=O)C1=O 214945600 573682008 /nfs/dbraw/zinc/68/20/08/573682008.db2.gz KRKUHGCYEQCUAL-UHFFFAOYSA-N 0 0 198.266 1.113 10 30 ADEERN C#C/C=C(/SCC)[C@H](C)O 150115365 573682010 /nfs/dbraw/zinc/68/20/10/573682010.db2.gz BWVOTACCGNCRAJ-DGUDBNDOSA-N 0 0 156.250 1.637 10 30 ADEERN C[C@H](O)C#CC[C@H](O)c1ccccc1 238477987 573685380 /nfs/dbraw/zinc/68/53/80/573685380.db2.gz UUIZTJJCWVYEIQ-JQWIXIFHSA-N 0 0 190.242 1.494 10 30 ADEERN N#CCc1ncc(-c2ccccc2)nn1 259556565 573685429 /nfs/dbraw/zinc/68/54/29/573685429.db2.gz DTOXIHGDEMFSJS-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN N#C[C@@H]1CCN(C2CCCC2)C(=O)O1 259157944 573685434 /nfs/dbraw/zinc/68/54/34/573685434.db2.gz CEMSEXZOOXXRJA-VIFPVBQESA-N 0 0 194.234 1.663 10 30 ADEERN C#C[C@H](O)[C@H]1CC=CC[C@@H]1C 238470060 573685443 /nfs/dbraw/zinc/68/54/43/573685443.db2.gz HERXEQMUNNQCLL-GUBZILKMSA-N 0 0 150.221 1.583 10 30 ADEERN Cc1cc(CC#N)cc(=O)[nH]1 238470180 573685489 /nfs/dbraw/zinc/68/54/89/573685489.db2.gz WMFOMJXXDNFVTJ-UHFFFAOYSA-N 0 0 148.165 1.162 10 30 ADEERN C=C(C)[C@@](C)(O)[C@@H](O)/C(C)=C\C 237982517 573685511 /nfs/dbraw/zinc/68/55/11/573685511.db2.gz ODDCFFMFSQKMIE-BWAOMENWSA-N 0 0 170.252 1.641 10 30 ADEERN O=C(C1=CCCO1)C1(O)CCCCC1 236472608 573685559 /nfs/dbraw/zinc/68/55/59/573685559.db2.gz PSXJFMSGTFAQKN-UHFFFAOYSA-N 0 0 196.246 1.555 10 30 ADEERN C[C@H](CC=O)[C@H]1CCOC(C)(C)O1 238470187 573685566 /nfs/dbraw/zinc/68/55/66/573685566.db2.gz GNVDJPPVSBOLMG-RKDXNWHRSA-N 0 0 186.251 1.753 10 30 ADEERN Cc1ccc(CNC[C@@H](C)C#N)n1C 308672506 573685595 /nfs/dbraw/zinc/68/55/95/573685595.db2.gz VKLOYNSZJWWSCD-VIFPVBQESA-N 0 0 191.278 1.583 10 30 ADEERN O=C(C1=CCCCO1)C1(O)CCCC1 236472566 573685606 /nfs/dbraw/zinc/68/56/06/573685606.db2.gz QIPAXAPUTFLGPC-UHFFFAOYSA-N 0 0 196.246 1.555 10 30 ADEERN C/C(=N/CCO)c1ccc(C)cc1 238470242 573685609 /nfs/dbraw/zinc/68/56/09/573685609.db2.gz ZTSZSFDWXMXFEZ-BENRWUELSA-N 0 0 177.247 1.796 10 30 ADEERN Cc1cc(CC#N)cnc1C 238470416 573685616 /nfs/dbraw/zinc/68/56/16/573685616.db2.gz IPRSWJBSXAXYTC-UHFFFAOYSA-N 0 0 146.193 1.765 10 30 ADEERN N#Cc1oc(-c2ccco2)c(C#N)c1N 259556617 573685634 /nfs/dbraw/zinc/68/56/34/573685634.db2.gz WNEQRYSPUWTJDV-UHFFFAOYSA-N 0 0 199.169 1.865 10 30 ADEERN C/C=C/COc1ncncc1C#N 306307429 573685654 /nfs/dbraw/zinc/68/56/54/573685654.db2.gz RAPWTRZXTVHFHG-NSCUHMNNSA-N 0 0 175.191 1.303 10 30 ADEERN C[C@@H]1[C@@H]2CCC[C@]23O[C@H]1C=CC3=O 238470227 573685658 /nfs/dbraw/zinc/68/56/58/573685658.db2.gz HIFVNXSKYQWOJA-HJGDQZAQSA-N 0 0 178.231 1.699 10 30 ADEERN CCC(C)(C)c1nc(C#N)c(N)o1 85016918 573685679 /nfs/dbraw/zinc/68/56/79/573685679.db2.gz UXHWXDWAINTJPD-UHFFFAOYSA-N 0 0 179.223 1.816 10 30 ADEERN C[C@@H]1C=C[C@@H]2CC=CC(=O)[C@@H]2[C@@H]1O 238470568 573685687 /nfs/dbraw/zinc/68/56/87/573685687.db2.gz GSVVZDYFJNVWDC-JZSSXWJLSA-N 0 0 178.231 1.315 10 30 ADEERN CCOc1ccccc1C(C)=NN 388248196 573685718 /nfs/dbraw/zinc/68/57/18/573685718.db2.gz UTDCGKDIURQHBS-UHFFFAOYSA-N 0 0 178.235 1.768 10 30 ADEERN OCC#CC[C@H]1CCCCS1 258092787 573685749 /nfs/dbraw/zinc/68/57/49/573685749.db2.gz GPVUJOILNMHSEO-VIFPVBQESA-N 0 0 170.277 1.658 10 30 ADEERN N#Cc1nc([C@@H]2CCCCO2)oc1N 85017165 573685768 /nfs/dbraw/zinc/68/57/68/573685768.db2.gz ORMYIKJPQMFNAB-ZETCQYMHSA-N 0 0 193.206 1.370 10 30 ADEERN Cc1ccnc(F)c1CC#N 238470064 573685780 /nfs/dbraw/zinc/68/57/80/573685780.db2.gz IFLOKYHRQPGGNP-UHFFFAOYSA-N 0 0 150.156 1.595 10 30 ADEERN N#C[C@@H](c1ncc[nH]1)C1CCC1 259170273 573685782 /nfs/dbraw/zinc/68/57/82/573685782.db2.gz OFYNVGMQYMBLCK-MRVPVSSYSA-N 0 0 161.208 1.817 10 30 ADEERN COc1nc2ccccn2c1C#N 259556291 573685787 /nfs/dbraw/zinc/68/57/87/573685787.db2.gz UUAXCLIFUIRTAM-UHFFFAOYSA-N 0 0 173.175 1.215 10 30 ADEERN C#C[C@H](O)c1cc2c(s1)CCC2 122049338 573685824 /nfs/dbraw/zinc/68/58/24/573685824.db2.gz GHZZPQAZGVABPZ-QMMMGPOBSA-N 0 0 178.256 1.903 10 30 ADEERN C[N@H+](CCS)CCc1ccc[nH]1 258880055 573685829 /nfs/dbraw/zinc/68/58/29/573685829.db2.gz LVLWZUBKVIMCGH-UHFFFAOYSA-N 0 0 184.308 1.419 10 30 ADEERN Cc1cc(C#N)c(CO)nc1C(F)F 238478097 573685836 /nfs/dbraw/zinc/68/58/36/573685836.db2.gz TWQQZFUBLYKHGY-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN O=CCCc1ccc(F)c(O)c1F 258093524 573685838 /nfs/dbraw/zinc/68/58/38/573685838.db2.gz ODWRSYUBIOVWRD-UHFFFAOYSA-N 0 0 186.157 1.802 10 30 ADEERN COc1c(O)ccc(CCC=O)c1F 258093455 573685850 /nfs/dbraw/zinc/68/58/50/573685850.db2.gz OCQSMLCQBXERLF-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN Cc1cnn(-c2ccccc2CC#N)n1 214938101 573685852 /nfs/dbraw/zinc/68/58/52/573685852.db2.gz VRHCKMQONQHCJE-UHFFFAOYSA-N 0 0 198.229 1.642 10 30 ADEERN Cc1cc(CC#N)nc(C(F)F)c1N 238470812 573685905 /nfs/dbraw/zinc/68/59/05/573685905.db2.gz OFGYPSSNIQBPJT-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN N#CCC1(CN2CCC(=O)CC2)CC1 83854523 573685908 /nfs/dbraw/zinc/68/59/08/573685908.db2.gz PQMMGAXUFWZZGC-UHFFFAOYSA-N 0 0 192.262 1.345 10 30 ADEERN C/C=C(/C)[C@]1(O)C[C@@H]1CC=O 237983325 573685912 /nfs/dbraw/zinc/68/59/12/573685912.db2.gz FPNMFCUDDMOJCU-LBGXYMLMSA-N 0 0 154.209 1.293 10 30 ADEERN C[C@H](S)CC(=O)[C@@H](C)CS 238470061 573685947 /nfs/dbraw/zinc/68/59/47/573685947.db2.gz YKLPBFGFBGSAFV-WDSKDSINSA-N 0 0 178.322 1.830 10 30 ADEERN C[C@H](CC=O)n1nnc2ccccc21 238470772 573685989 /nfs/dbraw/zinc/68/59/89/573685989.db2.gz WVSCWMQRIKWLQW-MRVPVSSYSA-N 0 0 189.218 1.581 10 30 ADEERN Cn1nc(C#N)c2c1CSC2 258510915 573685999 /nfs/dbraw/zinc/68/59/99/573685999.db2.gz LITQZRGONIUMSC-UHFFFAOYSA-N 0 0 165.221 1.039 10 30 ADEERN C[C@H](CC=O)[C@H]1CCC[C@@H]1O 238470174 573686004 /nfs/dbraw/zinc/68/60/04/573686004.db2.gz MXZBCMZWJBNNCK-HLTSFMKQSA-N 0 0 156.225 1.373 10 30 ADEERN N#CCOc1ccc(/C=C\CO)cc1 211960830 573686030 /nfs/dbraw/zinc/68/60/30/573686030.db2.gz DONMPULDKUWPDP-UPHRSURJSA-N 0 0 189.214 1.594 10 30 ADEERN C[C@@H]1CN(C)c2c(CC=O)cccc21 258093399 573686047 /nfs/dbraw/zinc/68/60/47/573686047.db2.gz NNPJRTWAPKNMHS-SECBINFHSA-N 0 0 189.258 1.981 10 30 ADEERN C=C(C)[C@](C)(O)[C@@H](O)/C(C)=C\C 237982301 573686058 /nfs/dbraw/zinc/68/60/58/573686058.db2.gz ODDCFFMFSQKMIE-RASWUEQRSA-N 0 0 170.252 1.641 10 30 ADEERN C=CCN[C@@H](C)c1nnc(C(C)C)[nH]1 308672489 573686061 /nfs/dbraw/zinc/68/60/61/573686061.db2.gz VJWFLGHFRPAVIY-QMMMGPOBSA-N 0 0 194.282 1.765 10 30 ADEERN N#C[C@@H](N)Cc1cnc2ccccc2c1 259557387 573687846 /nfs/dbraw/zinc/68/78/46/573687846.db2.gz HYWKDLFEBFMFAZ-NSHDSACASA-N 0 0 197.241 1.628 10 30 ADEERN CN(CC#N)[C@@H]1CCOC2(CCC2)C1 86903989 573687850 /nfs/dbraw/zinc/68/78/50/573687850.db2.gz BGCRVUFPXKVLIE-SNVBAGLBSA-N 0 0 194.278 1.543 10 30 ADEERN C[C@H](O)C#C[C@H](O)c1ccc(F)cc1 238478802 573687851 /nfs/dbraw/zinc/68/78/51/573687851.db2.gz TWJAPPLINBYOMV-KWQFWETISA-N 0 0 194.205 1.243 10 30 ADEERN Cc1ccncc1[C@H]1C[NH2+]C[C@H]1C#N 238478619 573687870 /nfs/dbraw/zinc/68/78/70/573687870.db2.gz KIXWPTYTVPFCLK-KOLCDFICSA-N 0 0 187.246 1.217 10 30 ADEERN C[C@H](O)C#C[C@]1(O)CCCCC1(C)C 238478992 573687917 /nfs/dbraw/zinc/68/79/17/573687917.db2.gz PANUPRSAPHNTFL-CMPLNLGQSA-N 0 0 196.290 1.702 10 30 ADEERN Cc1cc(-c2sncc2C#N)no1 259556636 573687959 /nfs/dbraw/zinc/68/79/59/573687959.db2.gz DUQARGOEXVGBJQ-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN N#CCc1cnc2[nH]c(C3CC3)nc2c1 214937360 573687298 /nfs/dbraw/zinc/68/72/98/573687298.db2.gz KUMBUWZWTBJWBC-UHFFFAOYSA-N 0 0 198.229 1.901 10 30 ADEERN SCC1(c2ccc[nH]2)COC1 259158475 573687300 /nfs/dbraw/zinc/68/73/00/573687300.db2.gz IRNRIZUGRYRZDD-UHFFFAOYSA-N 0 0 169.249 1.213 10 30 ADEERN C#C[C@@](C)(C(=C)C)[C@H](C)O 238478530 573687356 /nfs/dbraw/zinc/68/73/56/573687356.db2.gz OVLXWVXCHDNUKU-IUCAKERBSA-N 0 0 138.210 1.583 10 30 ADEERN C#CCCC(=O)NCC1CCCC1 308421395 573687357 /nfs/dbraw/zinc/68/73/57/573687357.db2.gz TVCSEHAZSDFTDF-UHFFFAOYSA-N 0 0 179.263 1.706 10 30 ADEERN C=C(c1ccccc1)[C@](C)(O)[C@H](C)O 238478955 573687372 /nfs/dbraw/zinc/68/73/72/573687372.db2.gz XOJQQJBPPOYBNZ-JQWIXIFHSA-N 0 0 192.258 1.832 10 30 ADEERN N/C(=N/O)[C@H]1CCOC2(CCCC2)C1 86903826 573687376 /nfs/dbraw/zinc/68/73/76/573687376.db2.gz OSWVBDAZPREFTH-QMMMGPOBSA-N 0 0 198.266 1.472 10 30 ADEERN C/C=C/C#CC#CCCCO 237990642 573687476 /nfs/dbraw/zinc/68/74/76/573687476.db2.gz MOCQCNVQYOZNTO-NSCUHMNNSA-N 0 0 148.205 1.342 10 30 ADEERN C/C=C/C#C/C=C/CO 237991588 573687497 /nfs/dbraw/zinc/68/74/97/573687497.db2.gz AIXOXFAYRRMOHJ-BLWKUPHCSA-N 0 0 122.167 1.114 10 30 ADEERN C#C[C@@H](CC)OC(=O)[C@H](C)OCC 308420951 573687579 /nfs/dbraw/zinc/68/75/79/573687579.db2.gz ORMMFVQKGCIWMB-IUCAKERBSA-N 0 0 184.235 1.366 10 30 ADEERN CC(=NNC1CC1)c1ccncc1 393588553 573687585 /nfs/dbraw/zinc/68/75/85/573687585.db2.gz HDEFIUWYXJDUFI-UHFFFAOYSA-N 0 0 175.235 1.558 10 30 ADEERN C=C[C@@H](CO)/C(C)=C\C 237981538 573687632 /nfs/dbraw/zinc/68/76/32/573687632.db2.gz ZWCYVWWEBCBYKX-NZGHECTNSA-N 0 0 126.199 1.747 10 30 ADEERN CC(C)(C)Cc1nc(C#N)c(N)o1 85017063 573687644 /nfs/dbraw/zinc/68/76/44/573687644.db2.gz MBUHOLCKTHOCPA-UHFFFAOYSA-N 0 0 179.223 1.717 10 30 ADEERN C#C[C@@H](CC)OC(=O)CCC(C)=O 308422378 573687650 /nfs/dbraw/zinc/68/76/50/573687650.db2.gz PDGXMUCZRFERQX-VIFPVBQESA-N 0 0 182.219 1.311 10 30 ADEERN C/C=C(/C)[C@@H](O)C#C[C@@H](O)/C(C)=C/C 237990263 573687652 /nfs/dbraw/zinc/68/76/52/573687652.db2.gz KSVRULBNMMWYDP-YXHCBUNHSA-N 0 0 194.274 1.644 10 30 ADEERN CN(CC#N)[C@H]1CCOC2(CCC2)C1 86903992 573687655 /nfs/dbraw/zinc/68/76/55/573687655.db2.gz BGCRVUFPXKVLIE-JTQLQIEISA-N 0 0 194.278 1.543 10 30 ADEERN Cc1cc(CC(C)C)nc(C#N)n1 259158959 573687669 /nfs/dbraw/zinc/68/76/69/573687669.db2.gz SLKGKEOQPZUCKU-UHFFFAOYSA-N 0 0 175.235 1.855 10 30 ADEERN N#C[C@H]1C(=O)NC[C@@H]1C1CCCCC1 259557434 573687679 /nfs/dbraw/zinc/68/76/79/573687679.db2.gz ACCKZPUBQZSDPK-NXEZZACHSA-N 0 0 192.262 1.452 10 30 ADEERN C#CCCNC(=O)CC[C@H](C)SC 393548785 573687684 /nfs/dbraw/zinc/68/76/84/573687684.db2.gz VXJDLNQWKMGDAE-VIFPVBQESA-N 0 0 199.319 1.658 10 30 ADEERN N#C[C@H](N)Cc1cnc2ccccc2c1 259557381 573687690 /nfs/dbraw/zinc/68/76/90/573687690.db2.gz HYWKDLFEBFMFAZ-LLVKDONJSA-N 0 0 197.241 1.628 10 30 ADEERN N#CCc1cc2c(s1)C(=O)CCO2 259557357 573687705 /nfs/dbraw/zinc/68/77/05/573687705.db2.gz ABVDSHGKJKJAPN-UHFFFAOYSA-N 0 0 193.227 1.779 10 30 ADEERN C[C@]1(CO)CC2=C(C1)C(=O)CC2 238478942 573687749 /nfs/dbraw/zinc/68/77/49/573687749.db2.gz CBQJDAPYWFFXQH-JTQLQIEISA-N 0 0 166.220 1.438 10 30 ADEERN CC[C@@H](C)c1nc(C#N)c(N)o1 85017017 573687757 /nfs/dbraw/zinc/68/77/57/573687757.db2.gz URYXIOJMEYQFIU-RXMQYKEDSA-N 0 0 165.196 1.642 10 30 ADEERN C[C@H]1C[C@@H]1Nc1ccc(N)c(C#N)n1 235580134 573687763 /nfs/dbraw/zinc/68/77/63/573687763.db2.gz KRRXOEPGLQTKDQ-XPUUQOCRSA-N 0 0 188.234 1.356 10 30 ADEERN N#CCc1cnc2c(c1)ncn2C1CC1 214937566 573687788 /nfs/dbraw/zinc/68/77/88/573687788.db2.gz DBVGPWKQLLBUHO-UHFFFAOYSA-N 0 0 198.229 1.832 10 30 ADEERN C#CC[C@@H](O)/C(C)=C\C 237982059 573687789 /nfs/dbraw/zinc/68/77/89/573687789.db2.gz MXBSXWBGMZSLPZ-GRKOMRHMSA-N 0 0 124.183 1.337 10 30 ADEERN Cc1ccccc1[C@@H](O)C#C[C@H](C)O 238478841 573687799 /nfs/dbraw/zinc/68/77/99/573687799.db2.gz NMBABQBYSZPQMU-JQWIXIFHSA-N 0 0 190.242 1.413 10 30 ADEERN C[C@H]1C[C@H]1c1nc(C#N)c(N)o1 85016906 573687827 /nfs/dbraw/zinc/68/78/27/573687827.db2.gz SYGBZVPAICGGOD-CRCLSJGQSA-N 0 0 163.180 1.252 10 30 ADEERN CC[S@@](=O)CC1(CC#N)CC1 83862561 573690522 /nfs/dbraw/zinc/69/05/22/573690522.db2.gz RIMKUWQIIVGENA-NSHDSACASA-N 0 0 171.265 1.449 10 30 ADEERN Cc1cc(-c2oncc2C#N)on1 259556680 573690531 /nfs/dbraw/zinc/69/05/31/573690531.db2.gz BZSRUITVEFOFFR-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN N#C[C@H]1CCO[C@@]2(CCOC2)C1 86903721 573690550 /nfs/dbraw/zinc/69/05/50/573690550.db2.gz CKMJJFMCGMSEBM-IUCAKERBSA-N 0 0 167.208 1.096 10 30 ADEERN C[C@H](C#N)[C@@H]1CCC[S@](=O)C1 259557460 573690567 /nfs/dbraw/zinc/69/05/67/573690567.db2.gz HZSKZZNLNODHOV-XLDPMVHQSA-N 0 0 171.265 1.305 10 30 ADEERN C[C@H](O)C#C[C@H](O)C1CCCCC1 238478700 573690579 /nfs/dbraw/zinc/69/05/79/573690579.db2.gz JZXHNJLYOMYRCG-ONGXEEELSA-N 0 0 182.263 1.312 10 30 ADEERN Cc1cc(F)cc2c1CCN[C@H]2C=O 75737597 573690583 /nfs/dbraw/zinc/69/05/83/573690583.db2.gz DIFCWKUKGQCATC-NSHDSACASA-N 0 0 193.221 1.520 10 30 ADEERN CCCN(CC#N)Cc1cnoc1 308421851 573690626 /nfs/dbraw/zinc/69/06/26/573690626.db2.gz PAZRHDQLRJUJST-UHFFFAOYSA-N 0 0 179.223 1.410 10 30 ADEERN C[C@@H]1C[C@]1(C)[C@H](C#N)N1CCOCC1 714731092 573690638 /nfs/dbraw/zinc/69/06/38/573690638.db2.gz REUBMHLHWJZHHE-VWYCJHECSA-N 0 0 194.278 1.257 10 30 ADEERN Cc1cc([C@@H](C#N)C2CC2)n(C)n1 259556752 573690688 /nfs/dbraw/zinc/69/06/88/573690688.db2.gz CBYBOZZLSJUQTQ-VIFPVBQESA-N 0 0 175.235 1.746 10 30 ADEERN C#CCN=C1Cc2ccccc2C1 238000839 573690784 /nfs/dbraw/zinc/69/07/84/573690784.db2.gz LJZIAXGNGVKELI-UHFFFAOYSA-N 0 0 169.227 1.859 10 30 ADEERN C=CC[NH2+]Cc1cc(C(=O)[O-])c(C)[nH]1 308529009 573690848 /nfs/dbraw/zinc/69/08/48/573690848.db2.gz JPGCDLKQBVHOEU-UHFFFAOYSA-N 0 0 194.234 1.297 10 30 ADEERN N#Cc1cccc2ccnnc12 259162340 573690879 /nfs/dbraw/zinc/69/08/79/573690879.db2.gz HNCIHFLOLKTYJC-UHFFFAOYSA-N 0 0 155.160 1.501 10 30 ADEERN C=CC[C@@H](C)[C@@H](C)[NH2+]Cc1nnco1 308677901 573691021 /nfs/dbraw/zinc/69/10/21/573691021.db2.gz WTCBFAIAMHDIPL-RKDXNWHRSA-N 0 0 195.266 1.760 10 30 ADEERN N#CCC1(CN2CCCC2=O)CC1 83862384 573691043 /nfs/dbraw/zinc/69/10/43/573691043.db2.gz DLTNDYDSJIUVPF-UHFFFAOYSA-N 0 0 178.235 1.303 10 30 ADEERN C[C@@H](C#N)[C@@H](C)[NH2+]CC1CCOCC1 308675967 573691057 /nfs/dbraw/zinc/69/10/57/573691057.db2.gz WEKWKCSZMFYNQE-VHSXEESVSA-N 0 0 196.294 1.551 10 30 ADEERN C#CCCC[C@@](C)(C#C)CO 238479839 573691072 /nfs/dbraw/zinc/69/10/72/573691072.db2.gz IWCCMBLWRZHDFD-SNVBAGLBSA-N 0 0 150.221 1.422 10 30 ADEERN C[C@H](O)C#Cc1ccco1 238479681 573691095 /nfs/dbraw/zinc/69/10/95/573691095.db2.gz UGYDNCCCQHUUOV-ZETCQYMHSA-N 0 0 136.150 1.012 10 30 ADEERN [NH3+][C@H](CS)c1cccnc1 258094169 573691123 /nfs/dbraw/zinc/69/11/23/573691123.db2.gz JYPXMVAKAAFBER-SSDOTTSWSA-N 0 0 154.238 1.011 10 30 ADEERN C/C=C/C(=O)/C=C/[C@H]1O[C@H]1C 237992378 573691140 /nfs/dbraw/zinc/69/11/40/573691140.db2.gz LUVOUDYKNVCGCR-UUYABLDPSA-N 0 0 152.193 1.475 10 30 ADEERN C[C@H](O)C#Cc1ccc2c(c1)CCN2 238479834 573691782 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C#C[C@@H](CC)OC(=O)c1cnsn1 308422311 573691931 /nfs/dbraw/zinc/69/19/31/573691931.db2.gz PBUUGNSGBQJOSK-LURJTMIESA-N 0 0 196.231 1.107 10 30 ADEERN C#C[C@H](O)CCC(F)(F)F 122062789 573691940 /nfs/dbraw/zinc/69/19/40/573691940.db2.gz DRNMFIWBBSTTSR-YFKPBYRVSA-N 0 0 152.115 1.323 10 30 ADEERN CC[C@@H](C)C[C@@H](C)NCC#N 83864492 573691959 /nfs/dbraw/zinc/69/19/59/573691959.db2.gz RYFFMTQVNGKSRY-RKDXNWHRSA-N 0 0 154.257 1.924 10 30 ADEERN CC1C(=O)CC[C@H](C)C1=O 238479674 573691967 /nfs/dbraw/zinc/69/19/67/573691967.db2.gz VKKRAISRFKJBKS-YFKPBYRVSA-N 0 0 140.182 1.817 10 30 ADEERN C=C[C@](C)(CO)C1(O)CCCCC1 238479709 573691975 /nfs/dbraw/zinc/69/19/75/573691975.db2.gz WEQXLXZFSKVSJO-SNVBAGLBSA-N 0 0 184.279 1.866 10 30 ADEERN C=CCN(CC)C(=O)C[C@H](C)OC 393567641 573691981 /nfs/dbraw/zinc/69/19/81/573691981.db2.gz WWSBFOJWEVWIQL-VIFPVBQESA-N 0 0 185.267 1.446 10 30 ADEERN C#CCN(C)C(=O)OCC(C)C 130741431 573691993 /nfs/dbraw/zinc/69/19/93/573691993.db2.gz IAQLOGJEUQZBBY-UHFFFAOYSA-N 0 0 169.224 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573692185 /nfs/dbraw/zinc/69/21/85/573692185.db2.gz NBJHUNMLXTVHCF-JGAIRUGNSA-N 0 0 136.194 1.503 10 30 ADEERN O=CC[C@@H]1CCO[C@@]2(CCOC2)C1 86914094 573692190 /nfs/dbraw/zinc/69/21/90/573692190.db2.gz ONSHESGVAONAFA-ZJUUUORDSA-N 0 0 184.235 1.161 10 30 ADEERN C=C[C@H](C)[N@H+]1CCC[C@@]1(CC)C(=O)[O-] 215632831 573692196 /nfs/dbraw/zinc/69/21/96/573692196.db2.gz JBJOKMMGVZQHPT-ONGXEEELSA-N 0 0 197.278 1.890 10 30 ADEERN Cc1cc(C#N)cc(O)c1O 238479653 573692208 /nfs/dbraw/zinc/69/22/08/573692208.db2.gz CDDCMFAPTCQCGQ-UHFFFAOYSA-N 0 0 149.149 1.278 10 30 ADEERN C=CCO[C@H](C)CN[C@H](C)C(F)F 393550694 573692263 /nfs/dbraw/zinc/69/22/63/573692263.db2.gz QMIGCLYOPZSGNF-HTQZYQBOSA-N 0 0 193.237 1.821 10 30 ADEERN CO[C@]1(C=O)CCc2cc(O)ccc21 257851236 573692267 /nfs/dbraw/zinc/69/22/67/573692267.db2.gz OYQUSRZQSXGHFX-NSHDSACASA-N 0 0 192.214 1.379 10 30 ADEERN Cc1nnsc1C=NNCC1CC1 308419494 573692314 /nfs/dbraw/zinc/69/23/14/573692314.db2.gz SDTSCEYKWDXZEB-UHFFFAOYSA-N 0 0 196.279 1.180 10 30 ADEERN Cc1n[nH]cc1-c1ccc(C#N)[nH]1 259556697 573692332 /nfs/dbraw/zinc/69/23/32/573692332.db2.gz CAEDAUWIPFEPTH-UHFFFAOYSA-N 0 0 172.191 1.585 10 30 ADEERN C#C[C@H](CC)OC(=O)c1cnsn1 308422313 573692352 /nfs/dbraw/zinc/69/23/52/573692352.db2.gz PBUUGNSGBQJOSK-ZCFIWIBFSA-N 0 0 196.231 1.107 10 30 ADEERN C/C=C/C#C/C(C)=C/CO 237990895 573692372 /nfs/dbraw/zinc/69/23/72/573692372.db2.gz ZKZZMHZPOLKIPW-DQTVNRMBSA-N 0 0 136.194 1.505 10 30 ADEERN C[C@H](CO)c1cccc(C#N)c1 258093786 573692373 /nfs/dbraw/zinc/69/23/73/573692373.db2.gz XBDVHAXATIJMFK-MRVPVSSYSA-N 0 0 161.204 1.654 10 30 ADEERN C#CCN(CC)C(=O)OC(C)C 130745779 573692979 /nfs/dbraw/zinc/69/29/79/573692979.db2.gz NCKMCPISBZMSRA-UHFFFAOYSA-N 0 0 169.224 1.487 10 30 ADEERN Cc1cc(C#N)cc2c1[C@@H]([NH3+])CO2 238480928 573693632 /nfs/dbraw/zinc/69/36/32/573693632.db2.gz TUQIOFOZLHNMDT-QMMMGPOBSA-N 0 0 174.203 1.259 10 30 ADEERN C#CCN(CC)C(=O)CC=C 130732008 573693641 /nfs/dbraw/zinc/69/36/41/573693641.db2.gz HNEXTFFFOAOIKE-UHFFFAOYSA-N 0 0 151.209 1.044 10 30 ADEERN C=C[C@H](O)c1ccc(C)c2c1OCO2 238480803 573693664 /nfs/dbraw/zinc/69/36/64/573693664.db2.gz FJAXNPGRTXCRPR-VIFPVBQESA-N 0 0 192.214 1.943 10 30 ADEERN CCCCC(O)=CC=O 200518692 573693687 /nfs/dbraw/zinc/69/36/87/573693687.db2.gz SIYHVHAMOAJOIM-WAYWQWQTSA-N 0 0 128.171 1.817 10 30 ADEERN O=CCN1CCC[C@H](C(F)(F)F)C1 83889995 573693691 /nfs/dbraw/zinc/69/36/91/573693691.db2.gz QPODYNSVTGLFEP-ZETCQYMHSA-N 0 0 195.184 1.460 10 30 ADEERN CC(=NCc1ccccc1C)NC#N 238481830 573693692 /nfs/dbraw/zinc/69/36/92/573693692.db2.gz PXUKLLNYHADDOI-UHFFFAOYSA-N 0 0 187.246 1.984 10 30 ADEERN C#CCN(CCC)C(=O)CC=C 130737664 573693701 /nfs/dbraw/zinc/69/37/01/573693701.db2.gz QRSULNNYOZZMOL-UHFFFAOYSA-N 0 0 165.236 1.434 10 30 ADEERN COc1ccc([C@H](N)S)c(OC)c1 259164483 573693710 /nfs/dbraw/zinc/69/37/10/573693710.db2.gz CAVNRYYNRQQGAN-SECBINFHSA-N 0 0 199.275 1.591 10 30 ADEERN C[C@H]1CC[C@@H](C=O)OC1 238481810 573693714 /nfs/dbraw/zinc/69/37/14/573693714.db2.gz WGTZWBILYDIOHL-BQBZGAKWSA-N 0 0 128.171 1.000 10 30 ADEERN O=CCC[C@@H]1CCO[C@@]2(CCOC2)C1 86915102 573693718 /nfs/dbraw/zinc/69/37/18/573693718.db2.gz QVVLZZCIQRXNCZ-MNOVXSKESA-N 0 0 198.262 1.551 10 30 ADEERN C=C[C@H](CO)/C(C)=C\C 237978393 573693032 /nfs/dbraw/zinc/69/30/32/573693032.db2.gz ZWCYVWWEBCBYKX-RBMBQVQZSA-N 0 0 126.199 1.747 10 30 ADEERN CN[C@H](C#N)c1ccc(C)o1 259161309 573693064 /nfs/dbraw/zinc/69/30/64/573693064.db2.gz CVUFHMMDHBOLFW-SSDOTTSWSA-N 0 0 150.181 1.372 10 30 ADEERN CSC1CC(N[C@@H](C)C#N)C1 642818100 573693086 /nfs/dbraw/zinc/69/30/86/573693086.db2.gz TVAPCSYWNLLOGE-KKMMWDRVSA-N 0 0 170.281 1.382 10 30 ADEERN N#CCC1(Cn2ccc(=O)cc2)CC1 83862415 573693113 /nfs/dbraw/zinc/69/31/13/573693113.db2.gz WGXFPHBPGIVXGY-UHFFFAOYSA-N 0 0 188.230 1.542 10 30 ADEERN C=CC[C@@H](C)[C@H](C)[NH2+]Cc1nnco1 308677898 573693153 /nfs/dbraw/zinc/69/31/53/573693153.db2.gz WTCBFAIAMHDIPL-BDAKNGLRSA-N 0 0 195.266 1.760 10 30 ADEERN C=CCO[C@@H](C)CN[C@H](C)C(F)F 393550696 573693165 /nfs/dbraw/zinc/69/31/65/573693165.db2.gz QMIGCLYOPZSGNF-JGVFFNPUSA-N 0 0 193.237 1.821 10 30 ADEERN O=CC[C@H]1CCO[C@]2(CCOC2)C1 86914100 573693181 /nfs/dbraw/zinc/69/31/81/573693181.db2.gz ONSHESGVAONAFA-VHSXEESVSA-N 0 0 184.235 1.161 10 30 ADEERN COC[C@@H](OC)c1ccc(C#N)cc1 258093575 573693182 /nfs/dbraw/zinc/69/31/82/573693182.db2.gz OFCSJCJOEDOEHZ-LLVKDONJSA-N 0 0 191.230 1.892 10 30 ADEERN CCCCCCCn1ncn(C)c1=O 126833055 573693183 /nfs/dbraw/zinc/69/31/83/573693183.db2.gz BCZRFUPRGZASJC-UHFFFAOYSA-N 0 0 197.282 1.552 10 30 ADEERN Cn1c(CC#N)cc2cc(N)ccc21 259557118 573693201 /nfs/dbraw/zinc/69/32/01/573693201.db2.gz AACQPNQMINMXPI-UHFFFAOYSA-N 0 0 185.230 1.827 10 30 ADEERN C=C(C)CCNC1(C(=O)OC)CC1 308419083 573693212 /nfs/dbraw/zinc/69/32/12/573693212.db2.gz OALKENZIPKTDPM-UHFFFAOYSA-N 0 0 183.251 1.248 10 30 ADEERN C=C[C@@H](O)[C@H](O)c1ccc(C)cc1 238482016 573693213 /nfs/dbraw/zinc/69/32/13/573693213.db2.gz CDHVMNPLGINTFV-GHMZBOCLSA-N 0 0 178.231 1.575 10 30 ADEERN C#CCN(CCC)C(=O)N(C)CC 130746748 573693254 /nfs/dbraw/zinc/69/32/54/573693254.db2.gz HDNIQMGCKZKOKR-UHFFFAOYSA-N 0 0 182.267 1.403 10 30 ADEERN C=CC[C@H](C)[C@@H](C)[NH2+]Cc1nnco1 308677899 573693314 /nfs/dbraw/zinc/69/33/14/573693314.db2.gz WTCBFAIAMHDIPL-DTWKUNHWSA-N 0 0 195.266 1.760 10 30 ADEERN C=C(C)C[N@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C 235638096 573693319 /nfs/dbraw/zinc/69/33/19/573693319.db2.gz AGNYNFJFTLROSH-VHSXEESVSA-N 0 0 197.278 1.748 10 30 ADEERN CCc1c[nH]c(C(C)(C)C#N)n1 259161634 573693321 /nfs/dbraw/zinc/69/33/21/573693321.db2.gz UJOKTWQDCKOKNH-UHFFFAOYSA-N 0 0 163.224 1.773 10 30 ADEERN N#CC1(C(=O)c2cccnc2)CCC1 259164036 573693329 /nfs/dbraw/zinc/69/33/29/573693329.db2.gz LYNACVVVRYAVEO-UHFFFAOYSA-N 0 0 186.214 1.958 10 30 ADEERN C[C@H](C#N)[C@H](C)[NH2+]CC1CCOCC1 308675970 573693343 /nfs/dbraw/zinc/69/33/43/573693343.db2.gz WEKWKCSZMFYNQE-ZJUUUORDSA-N 0 0 196.294 1.551 10 30 ADEERN CSc1ncc([C@H](N)C#N)c(C)n1 259557538 573693359 /nfs/dbraw/zinc/69/33/59/573693359.db2.gz ADFHJUKLQCQJFN-SSDOTTSWSA-N 0 0 194.263 1.030 10 30 ADEERN C#C[C@H](O)[C@@H](C)C(C)C 122070365 573693384 /nfs/dbraw/zinc/69/33/84/573693384.db2.gz RLTHPUADKCAALN-YUMQZZPRSA-N 0 0 126.199 1.273 10 30 ADEERN C[C@H](C#N)[C@H]1CCC[S@@](=O)C1 259557456 573693415 /nfs/dbraw/zinc/69/34/15/573693415.db2.gz HZSKZZNLNODHOV-VHSKPIJISA-N 0 0 171.265 1.305 10 30 ADEERN CC(=NCCc1cccs1)NC#N 238481699 573693429 /nfs/dbraw/zinc/69/34/29/573693429.db2.gz BHEQUOTWAKMNSH-UHFFFAOYSA-N 0 0 193.275 1.780 10 30 ADEERN C[C@H]1CCC2=CC(=O)CC[C@@]21C=O 238481162 573693471 /nfs/dbraw/zinc/69/34/71/573693471.db2.gz DDINPEBRKSPKHY-KWQFWETISA-N 0 0 178.231 1.891 10 30 ADEERN C=CC[N@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C 235638760 573693478 /nfs/dbraw/zinc/69/34/78/573693478.db2.gz LVULWBXTQZYNTP-DTWKUNHWSA-N 0 0 183.251 1.358 10 30 ADEERN C#CCCC(=O)C1(O)CCCCC1 236485007 573693480 /nfs/dbraw/zinc/69/34/80/573693480.db2.gz YCLNQKUMTUDHLR-UHFFFAOYSA-N 0 0 180.247 1.664 10 30 ADEERN C#C[C@H](O)c1c(F)cccc1OC 122061324 573693536 /nfs/dbraw/zinc/69/35/36/573693536.db2.gz MEZAQQMCIFERJK-QMMMGPOBSA-N 0 0 180.178 1.501 10 30 ADEERN C[C@@H](c1ccccc1O)[C@@H]1CO1 238481839 573693564 /nfs/dbraw/zinc/69/35/64/573693564.db2.gz GOBHCGZYMWZAHY-XVKPBYJWSA-N 0 0 164.204 1.895 10 30 ADEERN C[C@H](C#N)[C@@H]1CCC[S@@](=O)C1 259557450 573693608 /nfs/dbraw/zinc/69/36/08/573693608.db2.gz HZSKZZNLNODHOV-SOCHQFKDSA-N 0 0 171.265 1.305 10 30 ADEERN Cc1cc(C#N)cc2c1[C@H]([NH3+])CCO2 238480876 573695052 /nfs/dbraw/zinc/69/50/52/573695052.db2.gz YAHJHWMMKMFZFW-SECBINFHSA-N 0 0 188.230 1.649 10 30 ADEERN O=CCC[C@H]1CCO[C@@]2(CCOC2)C1 86915107 573695059 /nfs/dbraw/zinc/69/50/59/573695059.db2.gz QVVLZZCIQRXNCZ-QWRGUYRKSA-N 0 0 198.262 1.551 10 30 ADEERN Cc1cc(O)c(CCC=O)cc1F 258087897 573695098 /nfs/dbraw/zinc/69/50/98/573695098.db2.gz NQPMMCQXULSNLZ-UHFFFAOYSA-N 0 0 182.194 1.971 10 30 ADEERN C#C[C@](C)(O)[C@H](O)c1ccc(C)cc1 238481898 573694452 /nfs/dbraw/zinc/69/44/52/573694452.db2.gz DMJPTKQPGGHVOS-NEPJUHHUSA-N 0 0 190.242 1.413 10 30 ADEERN CC[C@]1(C)O[C@@H]1C(=O)CCOC 238307517 573694461 /nfs/dbraw/zinc/69/44/61/573694461.db2.gz FEWOUUHNJWSFSM-BDAKNGLRSA-N 0 0 172.224 1.160 10 30 ADEERN C#C[C@H](O)c1ccc(F)c(OC)c1 122060341 573694475 /nfs/dbraw/zinc/69/44/75/573694475.db2.gz ANSYCYYPOGGTGA-VIFPVBQESA-N 0 0 180.178 1.501 10 30 ADEERN CC#CC[C@H](O)C/C=C/C 238017234 573694483 /nfs/dbraw/zinc/69/44/83/573694483.db2.gz KGJGYBRLIAZFJZ-HYYFJVDXSA-N 0 0 138.210 1.727 10 30 ADEERN C[C@H]1CC(=O)N(CC2(CC#N)CC2)C1 83862421 573694490 /nfs/dbraw/zinc/69/44/90/573694490.db2.gz SSYRHLAWELKPLS-VIFPVBQESA-N 0 0 192.262 1.549 10 30 ADEERN C=C(CO)Cc1ccc(O)cc1 258085763 573694508 /nfs/dbraw/zinc/69/45/08/573694508.db2.gz GDTJPBJSBJGEHT-UHFFFAOYSA-N 0 0 164.204 1.483 10 30 ADEERN CO[C@H]1Cc2occc2[C@@H]1CC#N 259556838 573694558 /nfs/dbraw/zinc/69/45/58/573694558.db2.gz CDLJUWIEWOUAJZ-CBAPKCEASA-N 0 0 177.203 1.848 10 30 ADEERN C[C@H]1CCC2=CC(=O)CC[C@]21O 238481141 573694574 /nfs/dbraw/zinc/69/45/74/573694574.db2.gz AXNTYYLULPLQLY-OIBJUYFYSA-N 0 0 166.220 1.437 10 30 ADEERN C/C=C/C#C/C=C/C=C/CO 237991545 573694580 /nfs/dbraw/zinc/69/45/80/573694580.db2.gz WLEJQLVAJBTIJI-HCURQLQISA-N 0 0 148.205 1.671 10 30 ADEERN N#CC1(COC(=O)C(F)F)CCC1 308418097 573694590 /nfs/dbraw/zinc/69/45/90/573694590.db2.gz RKXDZMLUZQDQEL-UHFFFAOYSA-N 0 0 189.161 1.489 10 30 ADEERN CO[C@@H]1Cc2occc2[C@H]1CC#N 259556844 573694592 /nfs/dbraw/zinc/69/45/92/573694592.db2.gz CDLJUWIEWOUAJZ-VXNVDRBHSA-N 0 0 177.203 1.848 10 30 ADEERN C=C[C@@H](O)C#C/C=C/C 237991408 573694721 /nfs/dbraw/zinc/69/47/21/573694721.db2.gz DWTSYMOYVJZOBN-RYEJSQLPSA-N 0 0 122.167 1.113 10 30 ADEERN C/C=C(/C)[C@@H](O)C#CC(C)(C)O 237978580 573694729 /nfs/dbraw/zinc/69/47/29/573694729.db2.gz OZSMEJOHOKBZAL-RDOCRHDPSA-N 0 0 168.236 1.088 10 30 ADEERN C=C(C)[C@@H](O)C#C/C=C/C 237991375 573694760 /nfs/dbraw/zinc/69/47/60/573694760.db2.gz ROKAVEATZMDODA-MOVJSRMASA-N 0 0 136.194 1.503 10 30 ADEERN CC(C)Cn1cnnc1CC#N 259558605 573694779 /nfs/dbraw/zinc/69/47/79/573694779.db2.gz UYIBEFQDMYHTPD-UHFFFAOYSA-N 0 0 164.212 1.000 10 30 ADEERN O[C@@H](CCS)c1ccc[nH]1 259165426 573694797 /nfs/dbraw/zinc/69/47/97/573694797.db2.gz NZFPVPMJZDFTOP-ZETCQYMHSA-N 0 0 157.238 1.368 10 30 ADEERN O=CC[C@H]1CCOC2(CCOCC2)C1 86914138 573694808 /nfs/dbraw/zinc/69/48/08/573694808.db2.gz LPJAKJNPPDYCBG-JTQLQIEISA-N 0 0 198.262 1.551 10 30 ADEERN CC[C@@H](CC#N)OC(=O)[C@H](C)OC 308419611 573694823 /nfs/dbraw/zinc/69/48/23/573694823.db2.gz OGIQXCRGQYCZFD-YUMQZZPRSA-N 0 0 185.223 1.257 10 30 ADEERN O=CCCc1ccc2c(c1O)OCO2 258087942 573694836 /nfs/dbraw/zinc/69/48/36/573694836.db2.gz NREHNRQLOLHKFK-UHFFFAOYSA-N 0 0 194.186 1.252 10 30 ADEERN CCCNc1nn(CC)c(N)c1C#N 227322969 573694837 /nfs/dbraw/zinc/69/48/37/573694837.db2.gz HISAOWIJECRMPK-UHFFFAOYSA-N 0 0 193.254 1.179 10 30 ADEERN C[C@H](O)[C@H](C)CCC#N 238481570 573694939 /nfs/dbraw/zinc/69/49/39/573694939.db2.gz NYJHUADBWDWHCR-RQJHMYQMSA-N 0 0 127.187 1.307 10 30 ADEERN CO[C@@]1(C=O)CCc2cc(O)ccc21 257851233 573694950 /nfs/dbraw/zinc/69/49/50/573694950.db2.gz OYQUSRZQSXGHFX-LLVKDONJSA-N 0 0 192.214 1.379 10 30 ADEERN C[C@H](O)[C@H](C)C1=CC(=O)C(C)(C)O1 238481385 573694961 /nfs/dbraw/zinc/69/49/61/573694961.db2.gz SAZPHJBGQYKHKN-BQBZGAKWSA-N 0 0 184.235 1.265 10 30 ADEERN O=CC[C@@H]1CCOC2(CCC2)C1 86914120 573694975 /nfs/dbraw/zinc/69/49/75/573694975.db2.gz OICWXNPVCFYPDD-SECBINFHSA-N 0 0 168.236 1.925 10 30 ADEERN CN[C@@H](S)c1ccncc1 259166387 573696795 /nfs/dbraw/zinc/69/67/95/573696795.db2.gz DBLFTUXKAYMEDP-ZETCQYMHSA-N 0 0 154.238 1.229 10 30 ADEERN C=C[C@@]1(C)CCC=C1CO 197475595 573696143 /nfs/dbraw/zinc/69/61/43/573696143.db2.gz XQOAOSSQWKMJRP-VIFPVBQESA-N 0 0 138.210 1.891 10 30 ADEERN C[C@H](O)C(=O)C1=CCc2ccccc21 238481459 573696151 /nfs/dbraw/zinc/69/61/51/573696151.db2.gz QDQQDVMCGHVTAO-QMMMGPOBSA-N 0 0 188.226 1.576 10 30 ADEERN C=C1CC[C@H]2C[C@@H]1[C@@]2(C)CO 238481457 573696252 /nfs/dbraw/zinc/69/62/52/573696252.db2.gz NATQEJLEBXAPRT-GUBZILKMSA-N 0 0 152.237 1.971 10 30 ADEERN C=C(CO)C[C@H]1CCCO1 258085752 573696301 /nfs/dbraw/zinc/69/63/01/573696301.db2.gz GDOCCIGYFKCVMU-MRVPVSSYSA-N 0 0 142.198 1.104 10 30 ADEERN Cc1cc(C#N)cc2ccnn12 238481254 573696328 /nfs/dbraw/zinc/69/63/28/573696328.db2.gz ISPZFBOBDLHONU-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cn1cccc1C=NNC(C)(C)C 393551533 573696394 /nfs/dbraw/zinc/69/63/94/573696394.db2.gz SLAGCXQGBODSJT-UHFFFAOYSA-N 0 0 179.267 1.747 10 30 ADEERN O=CCc1coc([C@H]2CCSC2)n1 258087762 573696407 /nfs/dbraw/zinc/69/64/07/573696407.db2.gz MTHHGFLDTYGTDP-ZETCQYMHSA-N 0 0 197.259 1.637 10 30 ADEERN CC1=CC2=N[C@@H](C)CC2=CC1=O 238481124 573696428 /nfs/dbraw/zinc/69/64/28/573696428.db2.gz ZTXFLRBZYZRELA-ZETCQYMHSA-N 0 0 161.204 1.675 10 30 ADEERN O=CCc1coc([C@@H]2CCCCO2)n1 258087758 573696449 /nfs/dbraw/zinc/69/64/49/573696449.db2.gz MTCWUPCMQHIGIB-VIFPVBQESA-N 0 0 195.218 1.658 10 30 ADEERN CCC1(CC)C[C@H](NCC#N)CCO1 215656208 573696451 /nfs/dbraw/zinc/69/64/51/573696451.db2.gz NBMSSACJNWWGPW-SNVBAGLBSA-N 0 0 196.294 1.837 10 30 ADEERN N#CCNc1ncc(-c2ccc[nH]2)cn1 259167802 573696462 /nfs/dbraw/zinc/69/64/62/573696462.db2.gz GDNDYPKZCSAKRM-UHFFFAOYSA-N 0 0 199.217 1.407 10 30 ADEERN CC(C)N1CC(n2nccc2C#N)C1 257851329 573696484 /nfs/dbraw/zinc/69/64/84/573696484.db2.gz PADHEWQWRKSSFJ-UHFFFAOYSA-N 0 0 190.250 1.020 10 30 ADEERN O=CCCc1cc(F)c(F)cc1C=O 258085681 573696496 /nfs/dbraw/zinc/69/64/96/573696496.db2.gz NPUOKWUAUMFRBO-UHFFFAOYSA-N 0 0 198.168 1.909 10 30 ADEERN CN[C@]1(C#N)CC(C)(C)OC1(C)C 86927688 573696517 /nfs/dbraw/zinc/69/65/17/573696517.db2.gz PSHZSMRBECCTMX-JTQLQIEISA-N 0 0 182.267 1.446 10 30 ADEERN Cc1cc(C#N)cc2c1C(=O)NC2 238480831 573696542 /nfs/dbraw/zinc/69/65/42/573696542.db2.gz PVFTXCSHWMGTNZ-UHFFFAOYSA-N 0 0 172.187 1.110 10 30 ADEERN C#C[C@@](C)(O)[C@H](O)c1ccc(C)cc1 238482031 573696580 /nfs/dbraw/zinc/69/65/80/573696580.db2.gz DMJPTKQPGGHVOS-VXGBXAGGSA-N 0 0 190.242 1.413 10 30 ADEERN C#CCC(=O)Nc1ccc(CO)cc1 236497670 573696585 /nfs/dbraw/zinc/69/65/85/573696585.db2.gz LMXQKLYEHHBPJW-UHFFFAOYSA-N 0 0 189.214 1.141 10 30 ADEERN Cc1ccoc1[C@@H](N)CC#N 238481103 573696600 /nfs/dbraw/zinc/69/66/00/573696600.db2.gz CWBZZRBACJFSIY-ZETCQYMHSA-N 0 0 150.181 1.502 10 30 ADEERN CC[C@H](C)N1C(=O)C[C@@H](C#N)[C@@H]1C 259167764 573696607 /nfs/dbraw/zinc/69/66/07/573696607.db2.gz ANVJVFNSIAUHDS-CIUDSAMLSA-N 0 0 180.251 1.545 10 30 ADEERN CC(N)=NC(=O)Oc1ccccc1 197470594 573696612 /nfs/dbraw/zinc/69/66/12/573696612.db2.gz FWUWKTFVEXXLPJ-UHFFFAOYSA-N 0 0 178.191 1.563 10 30 ADEERN CN(C)[C@@]1(C#N)CC(C)(C)OC1(C)C 86928166 573696651 /nfs/dbraw/zinc/69/66/51/573696651.db2.gz JKKKJXGIOACFCI-LLVKDONJSA-N 0 0 196.294 1.788 10 30 ADEERN N#CCc1nccc(-c2cc[nH]c2)n1 259168172 573696655 /nfs/dbraw/zinc/69/66/55/573696655.db2.gz TYOSSXYKZRWSPO-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN O=C[C@](O)(c1ccccc1)C1CCC1 197475522 573696714 /nfs/dbraw/zinc/69/67/14/573696714.db2.gz ZDRSWMFPOJCENJ-LBPRGKRZSA-N 0 0 190.242 1.873 10 30 ADEERN Cc1ccoc1[C@H](N)CC#N 238481336 573696730 /nfs/dbraw/zinc/69/67/30/573696730.db2.gz CWBZZRBACJFSIY-SSDOTTSWSA-N 0 0 150.181 1.502 10 30 ADEERN C[C@H]1CCC2=CC(=O)CC[C@]21C=O 238481134 573696741 /nfs/dbraw/zinc/69/67/41/573696741.db2.gz DDINPEBRKSPKHY-GZMMTYOYSA-N 0 0 178.231 1.891 10 30 ADEERN C=C(CCO)C[C@@H]1CCCOC1 258087967 573696751 /nfs/dbraw/zinc/69/67/51/573696751.db2.gz GFRHLDOPWWGQJI-JTQLQIEISA-N 0 0 170.252 1.742 10 30 ADEERN Cc1occc1C(=O)C(C#N)C#N 108252929 573703029 /nfs/dbraw/zinc/70/30/29/573703029.db2.gz QDVRVVIXUDMASQ-UHFFFAOYSA-N 0 0 174.159 1.434 10 30 ADEERN C=CC[C@H](C(C)=O)[C@H](C)O 238483836 573703041 /nfs/dbraw/zinc/70/30/41/573703041.db2.gz CZVQONIKBUYIKY-XPUUQOCRSA-N 0 0 142.198 1.149 10 30 ADEERN C=CC[NH+](CC=C)C/C(C)=C\C(=O)[O-] 215686418 573703098 /nfs/dbraw/zinc/70/30/98/573703098.db2.gz BZKYSHGDJTXTDV-NTMALXAHSA-N 0 0 195.262 1.691 10 30 ADEERN O=C[C@H](F)c1ccc(O)c(O)c1 258417899 573702324 /nfs/dbraw/zinc/70/23/24/573702324.db2.gz BPWLFPDMZXZJQU-LURJTMIESA-N 0 0 170.139 1.307 10 30 ADEERN C#CC1(NC2=NCCO2)CCCCC1 237999037 573702339 /nfs/dbraw/zinc/70/23/39/573702339.db2.gz XKQJELSOPKSPKN-UHFFFAOYSA-N 0 0 192.262 1.298 10 30 ADEERN C#CC1(c2ccncc2)CC1 237999387 573702399 /nfs/dbraw/zinc/70/23/99/573702399.db2.gz BMNDYDGZPCOTBY-UHFFFAOYSA-N 0 0 143.189 1.746 10 30 ADEERN N#C[C@H]1CCCN1CCC1CC1 83926690 573702424 /nfs/dbraw/zinc/70/24/24/573702424.db2.gz ZFYOMNWLTIESDV-SNVBAGLBSA-N 0 0 164.252 1.774 10 30 ADEERN C#CC[C@H](O)C1(O)CCCCC1 236508322 573702430 /nfs/dbraw/zinc/70/24/30/573702430.db2.gz GTPZUZHGWCRISU-VIFPVBQESA-N 0 0 168.236 1.066 10 30 ADEERN C=CC(=O)[C@@H](C)OCC 83944294 573702432 /nfs/dbraw/zinc/70/24/32/573702432.db2.gz JFDOEZKMZBOTOZ-ZCFIWIBFSA-N 0 0 128.171 1.167 10 30 ADEERN O=C(C1=CCCCO1)[C@H](O)C1CC1 236524813 573702478 /nfs/dbraw/zinc/70/24/78/573702478.db2.gz LDIHDPBVXIINDV-SECBINFHSA-N 0 0 182.219 1.021 10 30 ADEERN Cc1cc(-c2cc(C)c(C#N)[nH]2)ncn1 259558231 573702479 /nfs/dbraw/zinc/70/24/79/573702479.db2.gz DVWMEZWSIQQIFR-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN C=CC(=O)C1CCC1 83944324 573702501 /nfs/dbraw/zinc/70/25/01/573702501.db2.gz WMOHIAZZKAITHJ-UHFFFAOYSA-N 0 0 110.156 1.542 10 30 ADEERN C#CCC(=O)[C@H](O)c1ccccc1 236508778 573702510 /nfs/dbraw/zinc/70/25/10/573702510.db2.gz VYHXHASOTZHQLW-LLVKDONJSA-N 0 0 174.199 1.312 10 30 ADEERN N#C[C@@H]1CN[C@H](c2ccccc2)[C@H]1C#N 308683994 573702524 /nfs/dbraw/zinc/70/25/24/573702524.db2.gz QOCMHRXSENRZSB-GRYCIOLGSA-N 0 0 197.241 1.610 10 30 ADEERN C#C[C@@H](O)[C@H]1CCOc2ccccc21 122103075 573702532 /nfs/dbraw/zinc/70/25/32/573702532.db2.gz PQMBQBNSWBIJJX-GXSJLCMTSA-N 0 0 188.226 1.547 10 30 ADEERN O=C(C1=CCCCO1)[C@@H](O)C1CC1 236519519 573702544 /nfs/dbraw/zinc/70/25/44/573702544.db2.gz LDIHDPBVXIINDV-VIFPVBQESA-N 0 0 182.219 1.021 10 30 ADEERN C#C[C@@H](O)[C@@H]1Cc2ccccc21 122129490 573702575 /nfs/dbraw/zinc/70/25/75/573702575.db2.gz YATARLUYYLBDKX-GHMZBOCLSA-N 0 0 158.200 1.320 10 30 ADEERN C=CC(=O)c1ccc2nccnc2c1 83944274 573702670 /nfs/dbraw/zinc/70/26/70/573702670.db2.gz 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/nfs/dbraw/zinc/72/36/91/573723691.db2.gz UJAYEWYHIIBHTI-WHFBIAKZSA-N 0 0 101.124 1.504 10 30 ADEERN Cn1ccn(-c2ccccc2C#N)c1=O 258105649 573723708 /nfs/dbraw/zinc/72/37/08/573723708.db2.gz KVRQFSQKXVAXRG-UHFFFAOYSA-N 0 0 199.213 1.048 10 30 ADEERN C#Cc1cc(OC)c(C)cc1CO 142935245 573723713 /nfs/dbraw/zinc/72/37/13/573723713.db2.gz MGASYJRYGFCULE-UHFFFAOYSA-N 0 0 176.215 1.477 10 30 ADEERN C[C@H](F)[C@H](C)C#N 257857306 573723756 /nfs/dbraw/zinc/72/37/56/573723756.db2.gz UJAYEWYHIIBHTI-UHNVWZDZSA-N 0 0 101.124 1.504 10 30 ADEERN CC#C[C@H](N)c1ccccn1 238047129 573723792 /nfs/dbraw/zinc/72/37/92/573723792.db2.gz AESPFOKHIWTMKU-QMMMGPOBSA-N 0 0 146.193 1.105 10 30 ADEERN O=CC#CC#Cc1ccccc1 142955227 573723805 /nfs/dbraw/zinc/72/38/05/573723805.db2.gz JOXWZKHTQDFFAX-UHFFFAOYSA-N 0 0 154.168 1.240 10 30 ADEERN C=C=C(CC=C)CC=O 238047437 573723824 /nfs/dbraw/zinc/72/38/24/573723824.db2.gz YARUHAGWZDDQBI-UHFFFAOYSA-N 0 0 122.167 1.863 10 30 ADEERN C[C@H](NCC1=COCCO1)[C@@H](C)C#N 308680928 573723860 /nfs/dbraw/zinc/72/38/60/573723860.db2.gz XNTIBAWIUZCQHD-IUCAKERBSA-N 0 0 196.250 1.012 10 30 ADEERN COCc1cccc([C@H]2CO2)c1 83968846 573723878 /nfs/dbraw/zinc/72/38/78/573723878.db2.gz JMAYZVNHLAJQAS-SNVBAGLBSA-N 0 0 164.204 1.904 10 30 ADEERN CN[C@]1(C#N)CSCC(C)(C)C1 86976881 573723918 /nfs/dbraw/zinc/72/39/18/573723918.db2.gz HZQYDLLEOHITPR-SECBINFHSA-N 0 0 184.308 1.631 10 30 ADEERN N#Cc1ccc(Cl)c2c1OCO2 258105877 573723926 /nfs/dbraw/zinc/72/39/26/573723926.db2.gz YIOTXXFONFYTFO-UHFFFAOYSA-N 0 0 181.578 1.940 10 30 ADEERN Cc1ccc(/N=C(/C#N)C(N)=O)cc1 238495538 573723927 /nfs/dbraw/zinc/72/39/27/573723927.db2.gz ZXWFURHZBBCNRO-LCYFTJDESA-N 0 0 187.202 1.076 10 30 ADEERN Cc1nc(C#N)sc1Cl 238485600 573723937 /nfs/dbraw/zinc/72/39/37/573723937.db2.gz OXFDYENHHVQDSS-UHFFFAOYSA-N 0 0 158.613 1.977 10 30 ADEERN CN(C)[C@@]1(C#N)CSCC(C)(C)C1 86978235 573723949 /nfs/dbraw/zinc/72/39/49/573723949.db2.gz JMBAPSSIMUUESW-JTQLQIEISA-N 0 0 198.335 1.973 10 30 ADEERN C=C(C)CC[C@H](C#CC)CO 238046935 573723956 /nfs/dbraw/zinc/72/39/56/573723956.db2.gz AQHUCJAGBOFACQ-JTQLQIEISA-N 0 0 152.237 1.975 10 30 ADEERN CC1CN(C(=O)CC(C)(C)C#N)C1 306319225 573723958 /nfs/dbraw/zinc/72/39/58/573723958.db2.gz JLXPMSATJFURIU-UHFFFAOYSA-N 0 0 180.251 1.405 10 30 ADEERN C=CC(=O)[C@H]1CSCCS1 86981822 573723961 /nfs/dbraw/zinc/72/39/61/573723961.db2.gz BGSHZMUKRRTULH-SSDOTTSWSA-N 0 0 174.290 1.590 10 30 ADEERN CC#C[C@H](O)/C=C/C(C)C 238047256 573723986 /nfs/dbraw/zinc/72/39/86/573723986.db2.gz WDYPKHJTJUEJOS-UCUJLANTSA-N 0 0 138.210 1.583 10 30 ADEERN N#Cc1cc2ccccc2nc1NO 306171788 573724013 /nfs/dbraw/zinc/72/40/13/573724013.db2.gz ARGUOBYBZPGOOG-UHFFFAOYSA-N 0 0 185.186 1.908 10 30 ADEERN CC=CC(=O)C1=C(O)CSC1 238046981 573724032 /nfs/dbraw/zinc/72/40/32/573724032.db2.gz NAHSADMGQAGNAA-ZCFIWIBFSA-N 0 0 170.233 1.064 10 30 ADEERN Cc1n[nH]c(CC#N)c1Cl 238495191 573724035 /nfs/dbraw/zinc/72/40/35/573724035.db2.gz HMAJAKJRIYHWLR-UHFFFAOYSA-N 0 0 155.588 1.438 10 30 ADEERN COCc1cccc([C@@H](N)C#N)c1 83968649 573724038 /nfs/dbraw/zinc/72/40/38/573724038.db2.gz KRTJKOUUBSMKKR-JTQLQIEISA-N 0 0 176.219 1.356 10 30 ADEERN CC1=CC(=O)C(=O)C=C1Cl 142956873 573724051 /nfs/dbraw/zinc/72/40/51/573724051.db2.gz LAIPTDAGZWIGBB-UHFFFAOYSA-N 0 0 156.568 1.207 10 30 ADEERN CC[C@H](C=O)[C@@H](C)F 257857299 573724060 /nfs/dbraw/zinc/72/40/60/573724060.db2.gz UJACZXYAWMXXMU-PHDIDXHHSA-N 0 0 118.151 1.570 10 30 ADEERN CCO[C@H](C=O)CC1CC1 258418594 573724070 /nfs/dbraw/zinc/72/40/70/573724070.db2.gz BTTLNQHUUJWGEM-QMMMGPOBSA-N 0 0 142.198 1.391 10 30 ADEERN CN(CC=O)c1ccc2ncoc2c1 258892240 573724083 /nfs/dbraw/zinc/72/40/83/573724083.db2.gz NENDMIQDUNVDTL-UHFFFAOYSA-N 0 0 190.202 1.463 10 30 ADEERN C[C@@H](C#N)[C@@H](C)NCC1=COCCO1 308680927 573724094 /nfs/dbraw/zinc/72/40/94/573724094.db2.gz XNTIBAWIUZCQHD-DTWKUNHWSA-N 0 0 196.250 1.012 10 30 ADEERN C#CC[C@@H](C=O)CC 142918346 573724116 /nfs/dbraw/zinc/72/41/16/573724116.db2.gz STENNGFAKNMXCW-ZETCQYMHSA-N 0 0 110.156 1.235 10 30 ADEERN COCc1ccccc1[C@@H](N)C#N 83969096 573724149 /nfs/dbraw/zinc/72/41/49/573724149.db2.gz YRXLTPJJSHLAFX-JTQLQIEISA-N 0 0 176.219 1.356 10 30 ADEERN COCc1ccccc1[C@H](N)C#N 83969095 573724170 /nfs/dbraw/zinc/72/41/70/573724170.db2.gz YRXLTPJJSHLAFX-SNVBAGLBSA-N 0 0 176.219 1.356 10 30 ADEERN CC#C[C@H](O)C1(C)CCCC1 238047506 573724180 /nfs/dbraw/zinc/72/41/80/573724180.db2.gz PMHJTGCTWQRTMP-VIFPVBQESA-N 0 0 152.237 1.951 10 30 ADEERN CC#C[C@H](NC(C)=O)C(C)(C)C 238047193 573724189 /nfs/dbraw/zinc/72/41/89/573724189.db2.gz JRLZPJFSKLKXHR-VIFPVBQESA-N 0 0 167.252 1.561 10 30 ADEERN C[C@@H](C#CC1CCCC1)N(O)C(N)=O 143007829 573724196 /nfs/dbraw/zinc/72/41/96/573724196.db2.gz FZRIJZBPBXBZHD-QMMMGPOBSA-N 0 0 196.250 1.338 10 30 ADEERN CC#C[C@H](O)C=C(C)C 238047683 573724198 /nfs/dbraw/zinc/72/41/98/573724198.db2.gz DMGRFLXURQMTCC-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN COCc1ccc([C@H](N)C#N)cc1 83969608 573724199 /nfs/dbraw/zinc/72/41/99/573724199.db2.gz NRVPENKXHJPBBP-SNVBAGLBSA-N 0 0 176.219 1.356 10 30 ADEERN C=CC[C@@]1(O)CCC[C@@H](O)C1 142913228 573724905 /nfs/dbraw/zinc/72/49/05/573724905.db2.gz BHFXVHDKOPLFKL-RKDXNWHRSA-N 0 0 156.225 1.229 10 30 ADEERN N#CCCN(CCF)CC(F)(F)F 308425737 573724926 /nfs/dbraw/zinc/72/49/26/573724926.db2.gz WNMFEKAQIQUTBP-UHFFFAOYSA-N 0 0 198.163 1.734 10 30 ADEERN Cc1nn(C)c(C(F)(F)F)c1C#N 75892985 573724960 /nfs/dbraw/zinc/72/49/60/573724960.db2.gz CIGYLBNPGDBSFP-UHFFFAOYSA-N 0 0 189.140 1.619 10 30 ADEERN C[C@H](C#N)[C@@H](C)NCC1=COCCO1 308680929 573724980 /nfs/dbraw/zinc/72/49/80/573724980.db2.gz XNTIBAWIUZCQHD-RKDXNWHRSA-N 0 0 196.250 1.012 10 30 ADEERN C[C@@H]1C[C@H](O)[C@H](C=O)[C@H](C)C1 238496034 573725084 /nfs/dbraw/zinc/72/50/84/573725084.db2.gz WZSHSGVCKOIZKY-KDXUFGMBSA-N 0 0 156.225 1.228 10 30 ADEERN C[C@H]1OCC2=C(Cl)C(=O)C[C@@H]21 238496218 573725210 /nfs/dbraw/zinc/72/52/10/573725210.db2.gz LNOFSIZCVYTDIM-RFZPGFLSSA-N 0 0 172.611 1.487 10 30 ADEERN C=C[C@@H](CC)ON1CCC[C@@H]1CO 393555200 573725261 /nfs/dbraw/zinc/72/52/61/573725261.db2.gz LHEBELVFOPSGOC-ZJUUUORDSA-N 0 0 185.267 1.339 10 30 ADEERN COCc1ccc([C@H]2CO2)cc1 83969987 573725295 /nfs/dbraw/zinc/72/52/95/573725295.db2.gz GMAWLTVWVIVMCY-SNVBAGLBSA-N 0 0 164.204 1.904 10 30 ADEERN CC[C@@H](C=O)[C@H](C)F 257857302 573725310 /nfs/dbraw/zinc/72/53/10/573725310.db2.gz UJACZXYAWMXXMU-WDSKDSINSA-N 0 0 118.151 1.570 10 30 ADEERN COCc1ccc(/C=N/O)cc1 83969924 573725311 /nfs/dbraw/zinc/72/53/11/573725311.db2.gz HBNGTTFDSRTGMO-UXBLZVDNSA-N 0 0 165.192 1.641 10 30 ADEERN COCc1ccc([C@@H]2CO2)cc1 83969983 573725351 /nfs/dbraw/zinc/72/53/51/573725351.db2.gz GMAWLTVWVIVMCY-JTQLQIEISA-N 0 0 164.204 1.904 10 30 ADEERN C[C@@]1(O)CC[C@@H]2CC(=O)C=C21 238496001 573725364 /nfs/dbraw/zinc/72/53/64/573725364.db2.gz WENSNIUSDAAXTB-HZGVNTEJSA-N 0 0 152.193 1.047 10 30 ADEERN C/C=C/[C@H](O)[C@H](C#N)C(C)C 238058483 573725367 /nfs/dbraw/zinc/72/53/67/573725367.db2.gz WUPJVIWQRSCYLG-VJIGKBMESA-N 0 0 153.225 1.719 10 30 ADEERN Cc1ccc(/C=N/OC(N)=O)cc1 238495517 573725411 /nfs/dbraw/zinc/72/54/11/573725411.db2.gz WTECQEPTJIEFRE-IZZDOVSWSA-N 0 0 178.191 1.424 10 30 ADEERN C=CC[C@@]1(O)CCC[C@H](O)C1 142913461 573725427 /nfs/dbraw/zinc/72/54/27/573725427.db2.gz BHFXVHDKOPLFKL-DTWKUNHWSA-N 0 0 156.225 1.229 10 30 ADEERN CN[C@@H](C#N)c1ccccc1COC 83969097 573725445 /nfs/dbraw/zinc/72/54/45/573725445.db2.gz JFFJSEPGMGKFMM-NSHDSACASA-N 0 0 190.246 1.617 10 30 ADEERN C=C[C@H](CC)ON1CCC[C@@H]1CO 393555198 573725509 /nfs/dbraw/zinc/72/55/09/573725509.db2.gz LHEBELVFOPSGOC-NXEZZACHSA-N 0 0 185.267 1.339 10 30 ADEERN CCNc1cccc(C#N)c1C#N 144820965 573725567 /nfs/dbraw/zinc/72/55/67/573725567.db2.gz OTQDCRHQBSTBGD-UHFFFAOYSA-N 0 0 171.203 1.862 10 30 ADEERN C[C@@H](F)[C@H](C)C#N 257857305 573727733 /nfs/dbraw/zinc/72/77/33/573727733.db2.gz UJAYEWYHIIBHTI-RFZPGFLSSA-N 0 0 101.124 1.504 10 30 ADEERN Cc1[nH]c(=S)[nH]c1CC#N 238487573 573727737 /nfs/dbraw/zinc/72/77/37/573727737.db2.gz SLKAFRWEWARTCG-UHFFFAOYSA-N 0 0 153.210 1.447 10 30 ADEERN C#C[C@@H](COC)[NH2+]C1CCCCC1 308426233 573727750 /nfs/dbraw/zinc/72/77/50/573727750.db2.gz RHLZGTDKTBNFRS-JTQLQIEISA-N 0 0 181.279 1.557 10 30 ADEERN C/C=C(/C)C(=O)S[C@@H]1CC(=O)N1 238059151 573727766 /nfs/dbraw/zinc/72/77/66/573727766.db2.gz LYQSHYCBYVQDSQ-YSCPKTQFSA-N 0 0 185.248 1.058 10 30 ADEERN C=CC[C@@H](O)C#CC(=O)C(=C)C 238059222 573727773 /nfs/dbraw/zinc/72/77/73/573727773.db2.gz SHPQQSZCASIVNS-SECBINFHSA-N 0 0 164.204 1.072 10 30 ADEERN C/C=C(/C)C#C[C@H](C)O 238058011 573727782 /nfs/dbraw/zinc/72/77/82/573727782.db2.gz JKKKRFPEGHFAOV-NZGHECTNSA-N 0 0 124.183 1.337 10 30 ADEERN CC(=O)N1CC[C@H]2[C@H](CC[C@H]2C=O)C1 238058481 573727794 /nfs/dbraw/zinc/72/77/94/573727794.db2.gz AGPNJCINRGTODW-VWYCJHECSA-N 0 0 195.262 1.080 10 30 ADEERN Cn1c(CC=O)cc2cccc(O)c21 258108194 573727805 /nfs/dbraw/zinc/72/78/05/573727805.db2.gz IXGUMKYCPOIYKG-UHFFFAOYSA-N 0 0 189.214 1.625 10 30 ADEERN O=CC[C@@H](F)C1CCC1 257858292 573727808 /nfs/dbraw/zinc/72/78/08/573727808.db2.gz UQATUVNDQDIZIS-SSDOTTSWSA-N 0 0 130.162 1.714 10 30 ADEERN C=C1CNC(=O)c2ccc(C)cc21 238487467 573727856 /nfs/dbraw/zinc/72/78/56/573727856.db2.gz CQYKTLZXLJVHTB-UHFFFAOYSA-N 0 0 173.215 1.752 10 30 ADEERN C=CCCC[C@H]1CCC(=O)N1 238056743 573727862 /nfs/dbraw/zinc/72/78/62/573727862.db2.gz LAJYSHBYSNPFRF-QMMMGPOBSA-N 0 0 153.225 1.621 10 30 ADEERN C=C1C(=O)CCC[C@@H]1[C@@H](O)/C=C/C 238059486 573727870 /nfs/dbraw/zinc/72/78/70/573727870.db2.gz LAQROUUGZLEQBX-JAQYDWNVSA-N 0 0 180.247 1.849 10 30 ADEERN COCc1ccc([C@@H](N)C#N)cc1 83969609 573727888 /nfs/dbraw/zinc/72/78/88/573727888.db2.gz NRVPENKXHJPBBP-JTQLQIEISA-N 0 0 176.219 1.356 10 30 ADEERN C=C(CO)/C(C)=C\C 238058247 573727892 /nfs/dbraw/zinc/72/78/92/573727892.db2.gz ZIAKAXLKZDWGAO-XQRVVYSFSA-N 0 0 112.172 1.501 10 30 ADEERN C=C(C)C#C[C@](C)(O)[C@@H]1CCC[C@@H]1O 238057582 573727899 /nfs/dbraw/zinc/72/78/99/573727899.db2.gz NMMWSYCOGGDFNA-WOPDTQHZSA-N 0 0 194.274 1.478 10 30 ADEERN CC(=O)N1CC[C@@H]2[C@@H](C=O)CC[C@@H]2C1 238058457 573727951 /nfs/dbraw/zinc/72/79/51/573727951.db2.gz AGPNJCINRGTODW-MXWKQRLJSA-N 0 0 195.262 1.080 10 30 ADEERN NC=C(C=O)c1ccc(F)cc1 143046223 573727953 /nfs/dbraw/zinc/72/79/53/573727953.db2.gz AEEHJVCKDMRMSD-MRVPVSSYSA-N 0 0 165.167 1.758 10 30 ADEERN C=CCCC[C@H](O)CCO 144832003 573727960 /nfs/dbraw/zinc/72/79/60/573727960.db2.gz IHUYEFNGFUUZQV-QMMMGPOBSA-N 0 0 144.214 1.086 10 30 ADEERN C=C1C(=O)CCC[C@H]1[C@@H](O)/C=C/C 238057920 573728014 /nfs/dbraw/zinc/72/80/14/573728014.db2.gz LAQROUUGZLEQBX-FYGOAMBHSA-N 0 0 180.247 1.849 10 30 ADEERN C[C@H]1CC2=CC(=O)CC[C@@]2(C)C1=O 238488076 573728020 /nfs/dbraw/zinc/72/80/20/573728020.db2.gz KFRJUAAQELRFEK-WRWORJQWSA-N 0 0 178.231 1.891 10 30 ADEERN C=CCCOCC(=O)C=C 238059361 573728068 /nfs/dbraw/zinc/72/80/68/573728068.db2.gz KPTYTTUQPHIPCG-UHFFFAOYSA-N 0 0 140.182 1.334 10 30 ADEERN Cc1cccc2c1[C@H](C=O)CO2 258108086 573728088 /nfs/dbraw/zinc/72/80/88/573728088.db2.gz IUZHYLZGBGDPCH-MRVPVSSYSA-N 0 0 162.188 1.670 10 30 ADEERN N#Cc1ccc(OC(F)F)cc1NN 306699841 573728148 /nfs/dbraw/zinc/72/81/48/573728148.db2.gz ISMQBNHFWLFXOR-UHFFFAOYSA-N 0 0 199.160 1.445 10 30 ADEERN Cc1c[nH]c(-c2cc(C#N)on2)n1 259563577 573728166 /nfs/dbraw/zinc/72/81/66/573728166.db2.gz WZYUOOXPYOMENQ-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN C[C@@H](C#N)N(c1ccccc1)[C@@H](C)O 143069961 573728181 /nfs/dbraw/zinc/72/81/81/573728181.db2.gz DKRHGXFQFUKOGP-VHSXEESVSA-N 0 0 190.246 1.743 10 30 ADEERN C[C@H]1CCCCC[C@]1(O)C#CCO 238488426 573728185 /nfs/dbraw/zinc/72/81/85/573728185.db2.gz QINOHQQFRPOSFZ-QWRGUYRKSA-N 0 0 182.263 1.313 10 30 ADEERN Cc1[nH+]cc2ccc(C#N)cn12 238487347 573728231 /nfs/dbraw/zinc/72/82/31/573728231.db2.gz VAEGQBJZPNQRHD-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1cccc2c1[C@@H](C=O)CO2 258108088 573728234 /nfs/dbraw/zinc/72/82/34/573728234.db2.gz IUZHYLZGBGDPCH-QMMMGPOBSA-N 0 0 162.188 1.670 10 30 ADEERN C[C@H]1CC2=C(CCCC2=O)O1 238487880 573728250 /nfs/dbraw/zinc/72/82/50/573728250.db2.gz INXVJUGNOVNRPQ-LURJTMIESA-N 0 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126.199 1.891 10 30 ADEERN CC(=O)C1=C(C)CCOC1 238058937 573728370 /nfs/dbraw/zinc/72/83/70/573728370.db2.gz FGOSEQHRIDVFPL-UHFFFAOYSA-N 0 0 140.182 1.312 10 30 ADEERN Cc1ccc2c(c1C#N)CNC2=O 238487712 573728392 /nfs/dbraw/zinc/72/83/92/573728392.db2.gz QQHHFOGYMAYMTP-UHFFFAOYSA-N 0 0 172.187 1.110 10 30 ADEERN N#CC[C@H]1CCC[S@](=O)CC1 259618868 573728399 /nfs/dbraw/zinc/72/83/99/573728399.db2.gz NJKSIUYZFURZLE-KCJUWKMLSA-N 0 0 171.265 1.449 10 30 ADEERN C=C(C)C#C[C@](C)(O)[C@H]1CCC[C@@H]1O 238057614 573728405 /nfs/dbraw/zinc/72/84/05/573728405.db2.gz NMMWSYCOGGDFNA-SRVKXCTJSA-N 0 0 194.274 1.478 10 30 ADEERN C=C[C@H](C)[C@H](CO)C(C)=O 224631064 573730383 /nfs/dbraw/zinc/73/03/83/573730383.db2.gz VABBOCZGOIGWCG-XPUUQOCRSA-N 0 0 142.198 1.006 10 30 ADEERN C=C(C)C(=O)C(=O)Nc1ccccc1 238059394 573730434 /nfs/dbraw/zinc/73/04/34/573730434.db2.gz MWNVNFOEYZZVBI-UHFFFAOYSA-N 0 0 189.214 1.770 10 30 ADEERN CC(C)c1cnn(CCC#N)c1 108285188 573730516 /nfs/dbraw/zinc/73/05/16/573730516.db2.gz 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N#C[C@@H]1CN[C@@H](c2ccccc2F)C1 108340613 573767822 /nfs/dbraw/zinc/76/78/22/573767822.db2.gz XAUCHEPQGBCKDY-LDYMZIIASA-N 0 0 190.221 2.000 10 30 ADEERN CC(C)(CO)Nc1cccc(C#N)c1 258929293 573767825 /nfs/dbraw/zinc/76/78/25/573767825.db2.gz JPEQNJZMHIYKHF-UHFFFAOYSA-N 0 0 190.246 1.741 10 30 ADEERN COc1ccc(CNCC=O)cc1F 258926472 573767834 /nfs/dbraw/zinc/76/78/34/573767834.db2.gz RERKKZQXSRSOCO-UHFFFAOYSA-N 0 0 197.209 1.123 10 30 ADEERN COCC1(CS)CCOCC1 87079104 573767872 /nfs/dbraw/zinc/76/78/72/573767872.db2.gz PBDDERIDARUPSS-UHFFFAOYSA-N 0 0 176.281 1.359 10 30 ADEERN COCCCCCS 87079098 573767879 /nfs/dbraw/zinc/76/78/79/573767879.db2.gz MSMGLQGIMKRJJY-UHFFFAOYSA-N 0 0 134.244 1.733 10 30 ADEERN O=C1CCCN1CC1(CS)CCC1 87083292 573770195 /nfs/dbraw/zinc/77/01/95/573770195.db2.gz OCQPICHCPAXKMZ-UHFFFAOYSA-N 0 0 199.319 1.709 10 30 ADEERN C=CCN(C)c1cc([C@@H](C)O)ccn1 131150014 573770215 /nfs/dbraw/zinc/77/02/15/573770215.db2.gz WOJMBCCONNSVFS-SECBINFHSA-N 0 0 192.262 1.757 10 30 ADEERN C=C1C[C@@H](O)CC[C@@H]1OC(C)=O 238097348 573770220 /nfs/dbraw/zinc/77/02/20/573770220.db2.gz XDRMOLOQZQUDPP-IUCAKERBSA-N 0 0 170.208 1.019 10 30 ADEERN CC[C@@H](CS)Cn1cncn1 87090990 573770232 /nfs/dbraw/zinc/77/02/32/573770232.db2.gz ILLNXYNXSKIKAU-SSDOTTSWSA-N 0 0 171.269 1.234 10 30 ADEERN C=CCCC(=O)[C@@H]1O[C@@H]1C 238509461 573770234 /nfs/dbraw/zinc/77/02/34/573770234.db2.gz MROMUYOTPJACGF-HTRCEHHLSA-N 0 0 140.182 1.309 10 30 ADEERN O=CC/C=C\[C@H]1CCCOC1 258125087 573770244 /nfs/dbraw/zinc/77/02/44/573770244.db2.gz IRKRSUDCIJDXAZ-LVXRCVOFSA-N 0 0 154.209 1.558 10 30 ADEERN SCCCO[C@H]1CCOC1 87081550 573770294 /nfs/dbraw/zinc/77/02/94/573770294.db2.gz NPMKRQYTDNBRAW-ZETCQYMHSA-N 0 0 162.254 1.112 10 30 ADEERN C=CC[C@@H]1C(=O)CC[C@H]1C=O 238096130 573770306 /nfs/dbraw/zinc/77/03/06/573770306.db2.gz LAYZYZRGQQMMET-YUMQZZPRSA-N 0 0 152.193 1.357 10 30 ADEERN O=C1CSC(=O)N1CCCS 87091347 573770319 /nfs/dbraw/zinc/77/03/19/573770319.db2.gz QVNMYSFCVWYNIU-UHFFFAOYSA-N 0 0 191.277 1.002 10 30 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258424030 573770520 /nfs/dbraw/zinc/77/05/20/573770520.db2.gz CGCHNPPAMZGTSY-QMMMGPOBSA-N 0 0 154.140 1.602 10 30 ADEERN CC[C@H](CS)Cn1cccn1 87090936 573770534 /nfs/dbraw/zinc/77/05/34/573770534.db2.gz OESVQEZZYMTKAX-QMMMGPOBSA-N 0 0 170.281 1.839 10 30 ADEERN CC(C)(C#N)c1cc(F)cc(N)c1O 238096705 573770558 /nfs/dbraw/zinc/77/05/58/573770558.db2.gz PDPXWAUXXKGNNB-UHFFFAOYSA-N 0 0 194.209 1.915 10 30 ADEERN CC(C)c1nccn1CCS 87092009 573770662 /nfs/dbraw/zinc/77/06/62/573770662.db2.gz DHPWGYHSBPXEPF-UHFFFAOYSA-N 0 0 170.281 1.936 10 30 ADEERN C[C@@H](CS)Cn1ccccc1=O 87090887 573770672 /nfs/dbraw/zinc/77/06/72/573770672.db2.gz FUZJFHJSSAEMPV-MRVPVSSYSA-N 0 0 183.276 1.414 10 30 ADEERN CC(C)(CC=O)CCC=O 238097052 573770674 /nfs/dbraw/zinc/77/06/74/573770674.db2.gz YXUJFVDTINLKFC-UHFFFAOYSA-N 0 0 142.198 1.581 10 30 ADEERN CC(=O)[C@](C)(Br)C#N 238096400 573770699 /nfs/dbraw/zinc/77/06/99/573770699.db2.gz KFZPDBWRXWRIDT-RXMQYKEDSA-N 0 0 176.013 1.253 10 30 ADEERN CC(C)(CS)CN1CCOC1=O 87092076 573770706 /nfs/dbraw/zinc/77/07/06/573770706.db2.gz XCHFVUFYOKPXPJ-UHFFFAOYSA-N 0 0 189.280 1.395 10 30 ADEERN C=C(C)C[C@@H](O)[C@H]1OC1(C)C 238096324 573770710 /nfs/dbraw/zinc/77/07/10/573770710.db2.gz DQCOQBFPPVEVPE-HTQZYQBOSA-N 0 0 156.225 1.491 10 30 ADEERN SCC1(Cn2ccnc2)CC1 87091035 573770725 /nfs/dbraw/zinc/77/07/25/573770725.db2.gz DJRMPLFOUCVILL-UHFFFAOYSA-N 0 0 168.265 1.593 10 30 ADEERN SCCCOC1CCOCC1 87081896 573770737 /nfs/dbraw/zinc/77/07/37/573770737.db2.gz MXHKHHUOGJQDGW-UHFFFAOYSA-N 0 0 176.281 1.502 10 30 ADEERN C/C=C/COCCCS 87080799 573770742 /nfs/dbraw/zinc/77/07/42/573770742.db2.gz KKBVLAHCZRATMO-NSCUHMNNSA-N 0 0 146.255 1.899 10 30 ADEERN O=CCc1nc(-c2ccccc2)no1 258124341 573770760 /nfs/dbraw/zinc/77/07/60/573770760.db2.gz UEUSLIWXMYXHBT-UHFFFAOYSA-N 0 0 188.186 1.478 10 30 ADEERN CC(C)(C)N1CCOC[C@H]1C#N 259177934 573770808 /nfs/dbraw/zinc/77/08/08/573770808.db2.gz DICRHCYKKFPRPW-MRVPVSSYSA-N 0 0 168.240 1.009 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@@H]1C[C@@H]1OCC 715009752 573770837 /nfs/dbraw/zinc/77/08/37/573770837.db2.gz LIAGXLOMLJDQCQ-VLEAKVRGSA-N 0 0 184.279 1.985 10 30 ADEERN C=CCCOCCCS 87077891 573770899 /nfs/dbraw/zinc/77/08/99/573770899.db2.gz BGSOGNIGGLLUNS-UHFFFAOYSA-N 0 0 146.255 1.899 10 30 ADEERN CN(CS)CCc1ccc[nH]1 258932512 573770900 /nfs/dbraw/zinc/77/09/00/573770900.db2.gz PBYQAJXMJKMIHP-UHFFFAOYSA-N 0 0 170.281 1.376 10 30 ADEERN Cc1nc2nc(C#N)ccc2o1 238510033 573770904 /nfs/dbraw/zinc/77/09/04/573770904.db2.gz SSBRSPQWPLDBRA-UHFFFAOYSA-N 0 0 159.148 1.403 10 30 ADEERN OC[C@H](CS)c1ccc(F)cc1 258125617 573770906 /nfs/dbraw/zinc/77/09/06/573770906.db2.gz GBFXXNVMYOQDRL-MRVPVSSYSA-N 0 0 186.251 1.831 10 30 ADEERN CC(C)OCCCS 87079482 573770914 /nfs/dbraw/zinc/77/09/14/573770914.db2.gz OCYYGCSZYPTCKX-UHFFFAOYSA-N 0 0 134.244 1.731 10 30 ADEERN SC/C=C/CO[C@H]1CCOC1 87081631 573770919 /nfs/dbraw/zinc/77/09/19/573770919.db2.gz ILVJRDWVXFXNTG-CMLYIYFCSA-N 0 0 174.265 1.278 10 30 ADEERN SCCOCC1CC1 87080238 573770935 /nfs/dbraw/zinc/77/09/35/573770935.db2.gz QEPHPVZEHQKMLN-UHFFFAOYSA-N 0 0 132.228 1.343 10 30 ADEERN C=CCOC/C=C/CS 87078940 573770946 /nfs/dbraw/zinc/77/09/46/573770946.db2.gz RLWJJSPDBRNIOK-ONEGZZNKSA-N 0 0 144.239 1.675 10 30 ADEERN CC(C)OCCOCCS 87079503 573770963 /nfs/dbraw/zinc/77/09/63/573770963.db2.gz HWQSVELAXIXDEL-UHFFFAOYSA-N 0 0 164.270 1.358 10 30 ADEERN C=C(C)C(=O)c1ccnc(C)n1 125070034 573770965 /nfs/dbraw/zinc/77/09/65/573770965.db2.gz JTLIDUYZRMTHEM-UHFFFAOYSA-N 0 0 162.192 1.544 10 30 ADEERN CC#CBr 100076554 573770974 /nfs/dbraw/zinc/77/09/74/573770974.db2.gz XXFUZSHTIOFGNV-UHFFFAOYSA-N 0 0 118.961 1.362 10 30 ADEERN CCC[C@@H](CS)COC 87079092 573770997 /nfs/dbraw/zinc/77/09/97/573770997.db2.gz FEWICUKARIJIOD-SSDOTTSWSA-N 0 0 148.271 1.979 10 30 ADEERN C/C=C/COCCS 87080803 573771003 /nfs/dbraw/zinc/77/10/03/573771003.db2.gz DFARZNDSEKAKON-NSCUHMNNSA-N 0 0 132.228 1.509 10 30 ADEERN CCCOC[C@@H](C)CS 87080458 573771024 /nfs/dbraw/zinc/77/10/24/573771024.db2.gz PVLQNVKDMCKSLY-SSDOTTSWSA-N 0 0 148.271 1.979 10 30 ADEERN CC(C)OC[C@@H](C)CS 87079479 573771044 /nfs/dbraw/zinc/77/10/44/573771044.db2.gz SJEDRVRHRGAIPH-SSDOTTSWSA-N 0 0 148.271 1.977 10 30 ADEERN SC/C=C/Cn1ccnc1 87091027 573771049 /nfs/dbraw/zinc/77/10/49/573771049.db2.gz CAGSSZGODUAFCS-OWOJBTEDSA-N 0 0 154.238 1.369 10 30 ADEERN O=CCn1cc(OC2CCCC2)cn1 258125586 573771051 /nfs/dbraw/zinc/77/10/51/573771051.db2.gz ZXKHNKQTWZAIFQ-UHFFFAOYSA-N 0 0 194.234 1.403 10 30 ADEERN Cc1cc(NCC=O)ccc1F 258932528 573771057 /nfs/dbraw/zinc/77/10/57/573771057.db2.gz RYSGKXUQEXVTKK-UHFFFAOYSA-N 0 0 167.183 1.745 10 30 ADEERN CC(C)COCCOCCS 87079436 573771081 /nfs/dbraw/zinc/77/10/81/573771081.db2.gz HGQPFHRKAQLZBP-UHFFFAOYSA-N 0 0 178.297 1.605 10 30 ADEERN CC(C)OC[C@H](C)CS 87079480 573771092 /nfs/dbraw/zinc/77/10/92/573771092.db2.gz SJEDRVRHRGAIPH-ZETCQYMHSA-N 0 0 148.271 1.977 10 30 ADEERN CC[C@H](CS)Cn1ccnc1 87091045 573771095 /nfs/dbraw/zinc/77/10/95/573771095.db2.gz OSLNPTYEFFRMQP-QMMMGPOBSA-N 0 0 170.281 1.839 10 30 ADEERN C#CC[C@H]1C=CNC(Cl)=N1 238510540 573772400 /nfs/dbraw/zinc/77/24/00/573772400.db2.gz MFDDZHGADIPCIX-LURJTMIESA-N 0 0 154.600 1.090 10 30 ADEERN Cc1nccc([C@@H](O)C(C)(C)C#N)n1 125071560 573772430 /nfs/dbraw/zinc/77/24/30/573772430.db2.gz AJFHKBGEAQYHIP-SECBINFHSA-N 0 0 191.234 1.368 10 30 ADEERN Cc1cccn(CCS)c1=O 87094589 573773267 /nfs/dbraw/zinc/77/32/67/573773267.db2.gz REJAKFGACFMXPQ-UHFFFAOYSA-N 0 0 169.249 1.087 10 30 ADEERN CC(=O)C1=C[C@@H](C)O[C@](C)(O)C1 238511065 573772448 /nfs/dbraw/zinc/77/24/48/573772448.db2.gz DUSXRZNYRDFLAV-MUWHJKNJSA-N 0 0 170.208 1.019 10 30 ADEERN Cc1cnc([C@@H]2CCN[C@H](C#N)C2)o1 259620703 573772457 /nfs/dbraw/zinc/77/24/57/573772457.db2.gz HHZVNJWPGALHDA-BDAKNGLRSA-N 0 0 191.234 1.342 10 30 ADEERN N#CCc1cnn(-c2cccc(O)c2)c1 257874998 573772500 /nfs/dbraw/zinc/77/25/00/573772500.db2.gz QZZXADHWPYRHEI-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN CC(C)(C)[C@H]1OCC[C@@](C)(C=O)O1 238099627 573772502 /nfs/dbraw/zinc/77/25/02/573772502.db2.gz MFULDHBMGRRDPP-WPRPVWTQSA-N 0 0 186.251 1.753 10 30 ADEERN COCc1cc(OC)c(F)cc1C#N 258126496 573772505 /nfs/dbraw/zinc/77/25/05/573772505.db2.gz RCAXYMNIYVYJBY-UHFFFAOYSA-N 0 0 195.193 1.852 10 30 ADEERN N[C@H](C=O)c1cc(F)ccc1F 259180083 573772509 /nfs/dbraw/zinc/77/25/09/573772509.db2.gz FGLVLAQHRQRDDB-MRVPVSSYSA-N 0 0 171.146 1.164 10 30 ADEERN C[C@@H]1CCC(=O)N(CCS)CC1 87095107 573772533 /nfs/dbraw/zinc/77/25/33/573772533.db2.gz UXFWPNYSPWTAQL-MRVPVSSYSA-N 0 0 187.308 1.565 10 30 ADEERN C=CC[C@H](CC)N[C@@H]1C[C@H](C)OC1=O 308715090 573772569 /nfs/dbraw/zinc/77/25/69/573772569.db2.gz AVRRYQIZLFHBBB-LPEHRKFASA-N 0 0 197.278 1.635 10 30 ADEERN C=CC[C@H](CC)N[C@@H]1C[C@@H](C)OC1=O 308714754 573772667 /nfs/dbraw/zinc/77/26/67/573772667.db2.gz AVRRYQIZLFHBBB-KXUCPTDWSA-N 0 0 197.278 1.635 10 30 ADEERN Cc1cc(SCCS)n(C)n1 87098083 573772668 /nfs/dbraw/zinc/77/26/68/573772668.db2.gz YORXLEROQXGIHG-UHFFFAOYSA-N 0 0 188.321 1.750 10 30 ADEERN C[C@]12CCCC[C@H]1C[C@@H](C#N)N2 238511375 573772693 /nfs/dbraw/zinc/77/26/93/573772693.db2.gz LICCSIHLYINBBG-GUBZILKMSA-N 0 0 164.252 1.821 10 30 ADEERN N#C[C@@H]1CSCCN1CCC1CC1 259567563 573772704 /nfs/dbraw/zinc/77/27/04/573772704.db2.gz ADYXJPZYPUTKFG-SNVBAGLBSA-N 0 0 196.319 1.727 10 30 ADEERN Cc1ncn(CCS)c1C 87092767 573772710 /nfs/dbraw/zinc/77/27/10/573772710.db2.gz UJYJZDCNOSIVEE-UHFFFAOYSA-N 0 0 156.254 1.430 10 30 ADEERN SCCn1cc(Cl)cn1 87093588 573772726 /nfs/dbraw/zinc/77/27/26/573772726.db2.gz OPLNHIYXOOXQBZ-UHFFFAOYSA-N 0 0 162.645 1.466 10 30 ADEERN C[C@H]1O[C@]1(C)C(=O)NC(C)(C)C 238511287 573772733 /nfs/dbraw/zinc/77/27/33/573772733.db2.gz KKOOHNODDVQQJI-MUWHJKNJSA-N 0 0 171.240 1.079 10 30 ADEERN CC(=O)[C@]1(C)CC=CC[C@H]1C=O 238100222 573772752 /nfs/dbraw/zinc/77/27/52/573772752.db2.gz BEOQJLRDFAVEAV-UWVGGRQHSA-N 0 0 166.220 1.747 10 30 ADEERN C=CCc1ccnc2c1CCO2 238099780 573772761 /nfs/dbraw/zinc/77/27/61/573772761.db2.gz UVINBAWTORPLAE-UHFFFAOYSA-N 0 0 161.204 1.745 10 30 ADEERN CNN=C(C)c1cccc(OC)c1 308434853 573772762 /nfs/dbraw/zinc/77/27/62/573772762.db2.gz VPSXVRHDQNDKBN-UHFFFAOYSA-N 0 0 178.235 1.639 10 30 ADEERN Cc1nc(C)n(C/C=C/CS)n1 87094003 573772781 /nfs/dbraw/zinc/77/27/81/573772781.db2.gz PRIHXFCPRLICGA-ONEGZZNKSA-N 0 0 183.280 1.381 10 30 ADEERN CCN(CC(C)(C)O)C(C)(C)C#N 308434787 573772800 /nfs/dbraw/zinc/77/28/00/573772800.db2.gz VPDDYCXTWPEIGQ-UHFFFAOYSA-N 0 0 184.283 1.381 10 30 ADEERN C=CCN(CC)[C@@H](CC)C(=O)OC 308436376 573772841 /nfs/dbraw/zinc/77/28/41/573772841.db2.gz WTGSHZDEIRHTBE-VIFPVBQESA-N 0 0 185.267 1.446 10 30 ADEERN Cn1ccnc1SCCS 87097244 573772870 /nfs/dbraw/zinc/77/28/70/573772870.db2.gz AGTJJEHKBNHEAB-UHFFFAOYSA-N 0 0 174.294 1.442 10 30 ADEERN C#Cc1ccccc1CNC(C)=O 238102038 573772881 /nfs/dbraw/zinc/77/28/81/573772881.db2.gz YJIXGJTWSPINCP-UHFFFAOYSA-N 0 0 173.215 1.304 10 30 ADEERN Cc1ccn(C[C@H](C)CS)n1 87094943 573772906 /nfs/dbraw/zinc/77/29/06/573772906.db2.gz GQWYOVIMSFVULW-ZETCQYMHSA-N 0 0 170.281 1.757 10 30 ADEERN CC1=CC(=O)[C@H]2C(=O)C=C[C@@H]2C1 100109574 573772910 /nfs/dbraw/zinc/77/29/10/573772910.db2.gz JLWMJZRXRYPCNE-GMSGAONNSA-N 0 0 162.188 1.277 10 30 ADEERN Cc1cccc(=O)n1C[C@@H](C)CS 87092709 573772956 /nfs/dbraw/zinc/77/29/56/573772956.db2.gz NRFMCXNUHVNUGF-MRVPVSSYSA-N 0 0 197.303 1.723 10 30 ADEERN Cc1nnc(SCCS)o1 87097779 573772966 /nfs/dbraw/zinc/77/29/66/573772966.db2.gz CIDOFNRPHALHJW-UHFFFAOYSA-N 0 0 176.266 1.400 10 30 ADEERN N#CCc1ncc(Cl)nc1Cl 238510673 573773010 /nfs/dbraw/zinc/77/30/10/573773010.db2.gz AGYPHBBHNQTSKZ-UHFFFAOYSA-N 0 0 188.017 1.849 10 30 ADEERN Cc1ccn(C/C=C/CS)c(=O)c1 87094476 573773032 /nfs/dbraw/zinc/77/30/32/573773032.db2.gz DAXOHPXYOFYOSB-NSCUHMNNSA-N 0 0 195.287 1.643 10 30 ADEERN C=CCOc1ncc(CO)cc1Cl 40882586 573773037 /nfs/dbraw/zinc/77/30/37/573773037.db2.gz CUYWQHQUCHCUOU-UHFFFAOYSA-N 0 0 199.637 1.792 10 30 ADEERN SCCSC1CCOCC1 87098671 573773110 /nfs/dbraw/zinc/77/31/10/573773110.db2.gz FEYBWCOQZUCVLS-UHFFFAOYSA-N 0 0 178.322 1.828 10 30 ADEERN C=CCNC1(c2noc(C)n2)CCC1 308715300 573773169 /nfs/dbraw/zinc/77/31/69/573773169.db2.gz AZACJKRQBRPTPM-UHFFFAOYSA-N 0 0 193.250 1.533 10 30 ADEERN C[C@@H](F)[C@H](C)C=O 257875328 573773222 /nfs/dbraw/zinc/77/32/22/573773222.db2.gz ZBISOYSYEHUFMG-RFZPGFLSSA-N 0 0 104.124 1.179 10 30 ADEERN Cc1nnc(SCCS)s1 87097634 573773229 /nfs/dbraw/zinc/77/32/29/573773229.db2.gz XYGIOKXBUDFARW-UHFFFAOYSA-N 0 0 192.334 1.868 10 30 ADEERN CCO/C=C\C(=O)c1cn(CC)nn1 715009993 573773242 /nfs/dbraw/zinc/77/32/42/573773242.db2.gz OCOZICSCMNZOHK-WAYWQWQTSA-N 0 0 195.222 1.031 10 30 ADEERN COCCSCCCS 87097076 573774158 /nfs/dbraw/zinc/77/41/58/573774158.db2.gz PVKVHUPIWMLHHF-UHFFFAOYSA-N 0 0 166.311 1.686 10 30 ADEERN Cc1ccn(CCCS)n1 87094920 573774182 /nfs/dbraw/zinc/77/41/82/573774182.db2.gz OIGNQSVSDSZAPV-UHFFFAOYSA-N 0 0 156.254 1.511 10 30 ADEERN C=CCc1cccc(C=O)n1 238099365 573774188 /nfs/dbraw/zinc/77/41/88/573774188.db2.gz DTHKDPHBXKVCJB-UHFFFAOYSA-N 0 0 147.177 1.623 10 30 ADEERN CC(C)(CS)Cn1cnccc1=O 87093301 573774192 /nfs/dbraw/zinc/77/41/92/573774192.db2.gz WFVDMEHILFHBBT-UHFFFAOYSA-N 0 0 198.291 1.199 10 30 ADEERN Cc1csc(=O)n1CCS 87092343 573774198 /nfs/dbraw/zinc/77/41/98/573774198.db2.gz ARUNHPOKMGCETQ-UHFFFAOYSA-N 0 0 175.278 1.148 10 30 ADEERN Cc1ccnn1C/C=C/CS 87094860 573774208 /nfs/dbraw/zinc/77/42/08/573774208.db2.gz ZNYVORZEEHZRQR-NSCUHMNNSA-N 0 0 168.265 1.678 10 30 ADEERN Cc1ccn(C[C@H](C)CS)c(=O)c1 87094497 573774215 /nfs/dbraw/zinc/77/42/15/573774215.db2.gz PSTLEUTVWIYPBC-VIFPVBQESA-N 0 0 197.303 1.723 10 30 ADEERN CCc1nccn1CCS 87094635 573774217 /nfs/dbraw/zinc/77/42/17/573774217.db2.gz VNQJSHCZIRQGPD-UHFFFAOYSA-N 0 0 156.254 1.375 10 30 ADEERN Cc1cc(/C=N\O)cc(C)c1O 100131469 573774243 /nfs/dbraw/zinc/77/42/43/573774243.db2.gz JLTKKUAUWZPQSQ-YHYXMXQVSA-N 0 0 165.192 1.817 10 30 ADEERN Cc1cnc(=O)n(C[C@@H](C)CS)c1 87094539 573774257 /nfs/dbraw/zinc/77/42/57/573774257.db2.gz KEAJIJRPSQZREM-MRVPVSSYSA-N 0 0 198.291 1.118 10 30 ADEERN Cc1nc(C)n(C[C@H](C)CS)n1 87094032 573774278 /nfs/dbraw/zinc/77/42/78/573774278.db2.gz LPIXRDHHISXMFL-LURJTMIESA-N 0 0 185.296 1.461 10 30 ADEERN Cc1cnn(CCS)c1 87092614 573774311 /nfs/dbraw/zinc/77/43/11/573774311.db2.gz WKLWYQGOULBNEZ-UHFFFAOYSA-N 0 0 142.227 1.121 10 30 ADEERN CC(C)(C)[C@H]1O[C@@]1(Cl)C=O 238100059 573774344 /nfs/dbraw/zinc/77/43/44/573774344.db2.gz GFWKKMJPSPXRCP-VDTYLAMSSA-N 0 0 162.616 1.565 10 30 ADEERN SCCn1ncc2ccccc21 87092867 573774354 /nfs/dbraw/zinc/77/43/54/573774354.db2.gz FITJCZKERUJIKS-UHFFFAOYSA-N 0 0 178.260 1.966 10 30 ADEERN Cc1ccc(=O)n(C[C@@H](C)CS)n1 87094447 573774395 /nfs/dbraw/zinc/77/43/95/573774395.db2.gz SZMDIQKBIOYEQH-SSDOTTSWSA-N 0 0 198.291 1.118 10 30 ADEERN CC1(C)[C@H](C#N)C12CSC2 259567731 573774406 /nfs/dbraw/zinc/77/44/06/573774406.db2.gz IWXTTWDKDYFLBP-LURJTMIESA-N 0 0 153.250 1.899 10 30 ADEERN C[C@H](CS)Cn1ccc(=O)cc1 87093016 573774461 /nfs/dbraw/zinc/77/44/61/573774461.db2.gz DHPYAIVVZGZEGE-QMMMGPOBSA-N 0 0 183.276 1.414 10 30 ADEERN Cc1nnc(SCCCS)o1 87097791 573774469 /nfs/dbraw/zinc/77/44/69/573774469.db2.gz DTOYTQJAYMWUNB-UHFFFAOYSA-N 0 0 190.293 1.790 10 30 ADEERN Cc1nc(C)n(CC(C)(C)CS)n1 87093997 573774497 /nfs/dbraw/zinc/77/44/97/573774497.db2.gz VEQDHBNMORAREB-UHFFFAOYSA-N 0 0 199.323 1.851 10 30 ADEERN C=CCc1cncc(C#N)c1 238099819 573774505 /nfs/dbraw/zinc/77/45/05/573774505.db2.gz PQTQWSUOGYBFAL-UHFFFAOYSA-N 0 0 144.177 1.682 10 30 ADEERN CC1(C)[C@@H](C#N)C12CSC2 259567737 573774530 /nfs/dbraw/zinc/77/45/30/573774530.db2.gz IWXTTWDKDYFLBP-ZCFIWIBFSA-N 0 0 153.250 1.899 10 30 ADEERN Cc1cnc([C@H]2CCN[C@@H](C#N)C2)o1 259620707 573774552 /nfs/dbraw/zinc/77/45/52/573774552.db2.gz HHZVNJWPGALHDA-DTWKUNHWSA-N 0 0 191.234 1.342 10 30 ADEERN C[C@H](CS)CN1CCCCC1=O 87092237 573774562 /nfs/dbraw/zinc/77/45/62/573774562.db2.gz FOBFQZTZGIRMGF-QMMMGPOBSA-N 0 0 187.308 1.565 10 30 ADEERN Cc1nccc([C@H](O)C(C)(C)C#N)n1 125071361 573774579 /nfs/dbraw/zinc/77/45/79/573774579.db2.gz AJFHKBGEAQYHIP-VIFPVBQESA-N 0 0 191.234 1.368 10 30 ADEERN C=CCOc1cc(CO)ccn1 40882589 573774583 /nfs/dbraw/zinc/77/45/83/573774583.db2.gz OGBOYKOFFCUFMZ-UHFFFAOYSA-N 0 0 165.192 1.139 10 30 ADEERN CC#CCO[C@H](C)/C=C/[C@@H](C)O 213024317 573774593 /nfs/dbraw/zinc/77/45/93/573774593.db2.gz OMCJBJGRCHMZDT-UHHSMLKOSA-N 0 0 168.236 1.352 10 30 ADEERN C=C(C)C[C@@](C)(O)CCO 238099501 573774596 /nfs/dbraw/zinc/77/45/96/573774596.db2.gz UYZNPKCKNNNJED-QMMMGPOBSA-N 0 0 144.214 1.086 10 30 ADEERN CC(C)(CS)Cn1cnc(C#N)n1 87094265 573774651 /nfs/dbraw/zinc/77/46/51/573774651.db2.gz VTFBJOVLHJICLK-UHFFFAOYSA-N 0 0 196.279 1.106 10 30 ADEERN CCC(/C=N/NC(N)=S)CC 84147025 573774658 /nfs/dbraw/zinc/77/46/58/573774658.db2.gz DKNNYGPYZQQPPG-WEVVVXLNSA-N 0 0 173.285 1.242 10 30 ADEERN C[C@@H](CS)Cn1ccsc1=O 87093194 573774675 /nfs/dbraw/zinc/77/46/75/573774675.db2.gz XYLOHIDUDVPUBE-ZCFIWIBFSA-N 0 0 189.305 1.476 10 30 ADEERN C=CCOc1ccc(CO)cn1 40882583 573774683 /nfs/dbraw/zinc/77/46/83/573774683.db2.gz JTZJLEDXPCIRPJ-UHFFFAOYSA-N 0 0 165.192 1.139 10 30 ADEERN Cc1ccn(C/C=C/CS)n1 87094919 573774710 /nfs/dbraw/zinc/77/47/10/573774710.db2.gz HMAYOGONQSHZCE-NSCUHMNNSA-N 0 0 168.265 1.678 10 30 ADEERN N#CCc1nc(-c2ccccn2)c[nH]1 259178952 573774735 /nfs/dbraw/zinc/77/47/35/573774735.db2.gz VZMNIDZYKQKYBB-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN CC(C)(CS)Cn1ccc(=O)cc1 87092988 573774761 /nfs/dbraw/zinc/77/47/61/573774761.db2.gz UMZLVGBPQCDTDK-UHFFFAOYSA-N 0 0 197.303 1.804 10 30 ADEERN CC(=O)O[C@H]1C[C@@H](C=O)CC1(F)F 238099428 573774783 /nfs/dbraw/zinc/77/47/83/573774783.db2.gz FJIKXZJZKPPBEG-RQJHMYQMSA-N 0 0 192.161 1.162 10 30 ADEERN O=C1CCCC(=O)N1C/C=C/CS 87092457 573774798 /nfs/dbraw/zinc/77/47/98/573774798.db2.gz WCXSZGDJZKHSHB-OWOJBTEDSA-N 0 0 199.275 1.012 10 30 ADEERN C=CC[C@H]1C=CNC(Cl)=N1 238510803 573774800 /nfs/dbraw/zinc/77/48/00/573774800.db2.gz NBBGXNXLLBOAAA-LURJTMIESA-N 0 0 156.616 1.643 10 30 ADEERN CSC[C@H](C)CS 87098397 573774806 /nfs/dbraw/zinc/77/48/06/573774806.db2.gz SCKAOYXUOMQVFL-RXMQYKEDSA-N 0 0 136.285 1.915 10 30 ADEERN CSC/C=C/CS 87098401 573774813 /nfs/dbraw/zinc/77/48/13/573774813.db2.gz RXDTWJAUCHMCNE-NSCUHMNNSA-N 0 0 134.269 1.835 10 30 ADEERN CC1=CC(=O)[C@@H]2C(=O)C=C[C@@H]2C1 100109576 573774848 /nfs/dbraw/zinc/77/48/48/573774848.db2.gz JLWMJZRXRYPCNE-XCBNKYQSSA-N 0 0 162.188 1.277 10 30 ADEERN N#CCc1c(O)c(O)cc(O)c1Cl 258126825 573774853 /nfs/dbraw/zinc/77/48/53/573774853.db2.gz MRQONSLQTMEMPD-UHFFFAOYSA-N 0 0 199.593 1.523 10 30 ADEERN C[C@H]1CC(=O)N(CCCS)C1 87094345 573774866 /nfs/dbraw/zinc/77/48/66/573774866.db2.gz KIGUAISIDAJQTO-ZETCQYMHSA-N 0 0 173.281 1.175 10 30 ADEERN Cc1ncn(C/C=C/CS)c1C 87092786 573774881 /nfs/dbraw/zinc/77/48/81/573774881.db2.gz KKAZRSZLONFUHC-ONEGZZNKSA-N 0 0 182.292 1.986 10 30 ADEERN C[C@H]1CC(=O)N(CC2(CS)CC2)C1 87094358 573774898 /nfs/dbraw/zinc/77/48/98/573774898.db2.gz VHUHWDGUGNDTNM-QMMMGPOBSA-N 0 0 199.319 1.565 10 30 ADEERN C[C@H](F)[C@H](C)C=O 257875330 573774915 /nfs/dbraw/zinc/77/49/15/573774915.db2.gz ZBISOYSYEHUFMG-UHNVWZDZSA-N 0 0 104.124 1.179 10 30 ADEERN Cc1ccnn1CCCCS 87094866 573774921 /nfs/dbraw/zinc/77/49/21/573774921.db2.gz GYXBOXJRGUHLOK-UHFFFAOYSA-N 0 0 170.281 1.902 10 30 ADEERN C=C(CC(=O)[O-])C[NH+]1CCCC1 258127612 573774927 /nfs/dbraw/zinc/77/49/27/573774927.db2.gz ITLPEHGAXVSXHU-UHFFFAOYSA-N 0 0 169.224 1.113 10 30 ADEERN CCSc1ccc(/C(N)=N/O)nc1 122621105 573774945 /nfs/dbraw/zinc/77/49/45/573774945.db2.gz HNXKHGWGBLBESV-UHFFFAOYSA-N 0 0 197.263 1.288 10 30 ADEERN O=c1sccn1C/C=C/CS 87093172 573774967 /nfs/dbraw/zinc/77/49/67/573774967.db2.gz OCHDSJZYTVWYNJ-OWOJBTEDSA-N 0 0 187.289 1.396 10 30 ADEERN Cc1ncn(CCCS)c1C 87092789 573776269 /nfs/dbraw/zinc/77/62/69/573776269.db2.gz HMSMBKAYTYMMJL-UHFFFAOYSA-N 0 0 170.281 1.820 10 30 ADEERN Cc1ccnn1C[C@@H](C)CS 87094882 573776299 /nfs/dbraw/zinc/77/62/99/573776299.db2.gz ZRZXVURQDVVYDN-SSDOTTSWSA-N 0 0 170.281 1.757 10 30 ADEERN Cc1nc(C)n(C[C@@H](C)CS)n1 87094030 573776303 /nfs/dbraw/zinc/77/63/03/573776303.db2.gz LPIXRDHHISXMFL-ZCFIWIBFSA-N 0 0 185.296 1.461 10 30 ADEERN Cc1ccnn1CCS 87094835 573776313 /nfs/dbraw/zinc/77/63/13/573776313.db2.gz JQDMHUMEEIHNCB-UHFFFAOYSA-N 0 0 142.227 1.121 10 30 ADEERN Cc1cnn(CCCCS)c1 87092645 573776317 /nfs/dbraw/zinc/77/63/17/573776317.db2.gz SOVVRSHFSUCDAY-UHFFFAOYSA-N 0 0 170.281 1.902 10 30 ADEERN C[C@@H](CS)CN1C[C@H](C)CC1=O 87094383 573776320 /nfs/dbraw/zinc/77/63/20/573776320.db2.gz XHKMRSIRTLQJBY-HTQZYQBOSA-N 0 0 187.308 1.421 10 30 ADEERN Cc1ccn(CC2(CS)CC2)n1 87094927 573776325 /nfs/dbraw/zinc/77/63/25/573776325.db2.gz IPDLPARGULWHIQ-UHFFFAOYSA-N 0 0 182.292 1.902 10 30 ADEERN Cc1c(CC#N)cnc(C(F)F)c1N 238513738 573776364 /nfs/dbraw/zinc/77/63/64/573776364.db2.gz AMFXJCUNSIHFGW-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN Cc1cc(C(F)F)nc(C#N)c1O 238513331 573776383 /nfs/dbraw/zinc/77/63/83/573776383.db2.gz DKDGDPBZZFHMSS-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN C[C@H]1CCC(=O)N(CCS)CC1 87095108 573776384 /nfs/dbraw/zinc/77/63/84/573776384.db2.gz UXFWPNYSPWTAQL-QMMMGPOBSA-N 0 0 187.308 1.565 10 30 ADEERN SCCSc1nncs1 87097492 573776426 /nfs/dbraw/zinc/77/64/26/573776426.db2.gz SIHOXGKZUVNCDV-UHFFFAOYSA-N 0 0 178.307 1.560 10 30 ADEERN C[C@@H]1CC(=O)N(CCCS)C1 87094344 573776435 /nfs/dbraw/zinc/77/64/35/573776435.db2.gz KIGUAISIDAJQTO-SSDOTTSWSA-N 0 0 173.281 1.175 10 30 ADEERN Cc1cccnc1C(=O)C#N 100186527 573776439 /nfs/dbraw/zinc/77/64/39/573776439.db2.gz DEWCXJQXCAYMJN-UHFFFAOYSA-N 0 0 146.149 1.096 10 30 ADEERN Cc1cccn(CCCS)c1=O 87094608 573776448 /nfs/dbraw/zinc/77/64/48/573776448.db2.gz QUTNMDKJHDFTFR-UHFFFAOYSA-N 0 0 183.276 1.477 10 30 ADEERN CC#CC[C@@H](O)c1ccnc(C)n1 125081309 573776451 /nfs/dbraw/zinc/77/64/51/573776451.db2.gz UMQKRQNLYOECHX-SNVBAGLBSA-N 0 0 176.219 1.232 10 30 ADEERN Cc1ccnn1C[C@H](C)CS 87094884 573776455 /nfs/dbraw/zinc/77/64/55/573776455.db2.gz ZRZXVURQDVVYDN-ZETCQYMHSA-N 0 0 170.281 1.757 10 30 ADEERN Cc1nn(CCS)c(C)c1C 87093718 573776458 /nfs/dbraw/zinc/77/64/58/573776458.db2.gz PWRAPGMEOOKJHW-UHFFFAOYSA-N 0 0 170.281 1.738 10 30 ADEERN Cn1ccnc1SCCCS 87097256 573776488 /nfs/dbraw/zinc/77/64/88/573776488.db2.gz VPKYNPJKYMQUHG-UHFFFAOYSA-N 0 0 188.321 1.832 10 30 ADEERN SCCCSc1nncs1 87097504 573776516 /nfs/dbraw/zinc/77/65/16/573776516.db2.gz NXRHSDBHXXBPND-UHFFFAOYSA-N 0 0 192.334 1.950 10 30 ADEERN O=C[C@@]1(O)CCc2c(F)cccc2C1 257876342 573776520 /nfs/dbraw/zinc/77/65/20/573776520.db2.gz UQYAIBDFVPJUOQ-LLVKDONJSA-N 0 0 194.205 1.244 10 30 ADEERN C[C@]12CCC[C@@H](C=O)[C@@]1(O)CCC2=O 238513500 573776522 /nfs/dbraw/zinc/77/65/22/573776522.db2.gz MDROFBSWYSOCCY-GDPRMGEGSA-N 0 0 196.246 1.086 10 30 ADEERN Cc1cn(CCS)nc1[N+](=O)[O-] 87093343 573776535 /nfs/dbraw/zinc/77/65/35/573776535.db2.gz ZJZFDSMXRUMDMG-UHFFFAOYSA-N 0 0 187.224 1.030 10 30 ADEERN SCCSc1ncccn1 87097548 573776542 /nfs/dbraw/zinc/77/65/42/573776542.db2.gz PMQPZGILTBZXMU-UHFFFAOYSA-N 0 0 172.278 1.499 10 30 ADEERN Cc1nc(SCCCS)n[nH]1 87098591 573776557 /nfs/dbraw/zinc/77/65/57/573776557.db2.gz AYLXFUZVYHELFE-UHFFFAOYSA-N 0 0 189.309 1.525 10 30 ADEERN Cc1sc(=O)n(CCS)c1C 87093097 573776566 /nfs/dbraw/zinc/77/65/66/573776566.db2.gz NJZZGODLQCDUSH-UHFFFAOYSA-N 0 0 189.305 1.456 10 30 ADEERN O=C[C@]1(O)CCc2c(F)cccc2C1 257876343 573776596 /nfs/dbraw/zinc/77/65/96/573776596.db2.gz UQYAIBDFVPJUOQ-NSHDSACASA-N 0 0 194.205 1.244 10 30 ADEERN C[C@@H](CS)Cn1ccc(=O)cc1 87093018 573776604 /nfs/dbraw/zinc/77/66/04/573776604.db2.gz DHPYAIVVZGZEGE-MRVPVSSYSA-N 0 0 183.276 1.414 10 30 ADEERN Cc1ccn(CCCCS)n1 87094925 573776621 /nfs/dbraw/zinc/77/66/21/573776621.db2.gz PNMQGEJHVRIZAA-UHFFFAOYSA-N 0 0 170.281 1.902 10 30 ADEERN Cc1cnc(=O)n(C[C@H](C)CS)c1 87094541 573776634 /nfs/dbraw/zinc/77/66/34/573776634.db2.gz KEAJIJRPSQZREM-QMMMGPOBSA-N 0 0 198.291 1.118 10 30 ADEERN SCCCNc1cc[nH]c1 258935442 573776647 /nfs/dbraw/zinc/77/66/47/573776647.db2.gz SGPAMPZBUXLBIR-UHFFFAOYSA-N 0 0 156.254 1.747 10 30 ADEERN Cc1cc(=O)n(C[C@H](C)CS)cn1 87093876 573776661 /nfs/dbraw/zinc/77/66/61/573776661.db2.gz UPVSYPITIMBEFE-ZETCQYMHSA-N 0 0 198.291 1.118 10 30 ADEERN C[C@@H]1CC(=O)N(CC2(CS)CC2)C1 87094356 573776666 /nfs/dbraw/zinc/77/66/66/573776666.db2.gz VHUHWDGUGNDTNM-MRVPVSSYSA-N 0 0 199.319 1.565 10 30 ADEERN C=CCOC(=O)N1CC[C@@H](O)[C@@H](C)C1 127109667 573776670 /nfs/dbraw/zinc/77/66/70/573776670.db2.gz RNJQIBSANHMNAF-DTWKUNHWSA-N 0 0 199.250 1.012 10 30 ADEERN COCCCSCCS 87098278 573776680 /nfs/dbraw/zinc/77/66/80/573776680.db2.gz UXWXEHKSTMDDHX-UHFFFAOYSA-N 0 0 166.311 1.686 10 30 ADEERN Cc1cccc(=O)n1C/C=C/CS 87092693 573776691 /nfs/dbraw/zinc/77/66/91/573776691.db2.gz FPXZSAVMMNXOLO-NSCUHMNNSA-N 0 0 195.287 1.643 10 30 ADEERN C=CC[C@@H](C)n1cc(C(C)(C)O)nn1 715010675 573776705 /nfs/dbraw/zinc/77/67/05/573776705.db2.gz PNDDRWIVGUELFN-MRVPVSSYSA-N 0 0 195.266 1.643 10 30 ADEERN Cc1nc(SCCS)n[nH]1 87098566 573776706 /nfs/dbraw/zinc/77/67/06/573776706.db2.gz QOKYMTBXJBJQMT-UHFFFAOYSA-N 0 0 175.282 1.135 10 30 ADEERN Cc1csc(=O)n1CCCS 87092365 573776715 /nfs/dbraw/zinc/77/67/15/573776715.db2.gz LKZTZCTZVIPBOR-UHFFFAOYSA-N 0 0 189.305 1.538 10 30 ADEERN SCCSc1ccncn1 87098225 573776720 /nfs/dbraw/zinc/77/67/20/573776720.db2.gz ZDZABVFAOCPLRG-UHFFFAOYSA-N 0 0 172.278 1.499 10 30 ADEERN CC(C)[C@@H]1CCCN1C(=O)CS 84128324 573776738 /nfs/dbraw/zinc/77/67/38/573776738.db2.gz CAXVLTRFQWLIIH-QMMMGPOBSA-N 0 0 187.308 1.563 10 30 ADEERN C=C[C@@](C)(O)CCC(C)=O 238106173 573776747 /nfs/dbraw/zinc/77/67/47/573776747.db2.gz LSTPQJAZIYMKQM-MRVPVSSYSA-N 0 0 142.198 1.293 10 30 ADEERN CC(C)C1=CC(=O)C1 238106892 573776774 /nfs/dbraw/zinc/77/67/74/573776774.db2.gz YKFZJPWWNHAGPU-UHFFFAOYSA-N 0 0 110.156 1.542 10 30 ADEERN CCOC(=O)CC(C)=O 100177518 573776795 /nfs/dbraw/zinc/77/67/95/573776795.db2.gz PSOFTRCDXYFIIV-XQRVVYSFSA-N 0 0 130.143 1.011 10 30 ADEERN CC(C)(C)[C@]1(C)O[C@H]1C=O 238108027 573776801 /nfs/dbraw/zinc/77/68/01/573776801.db2.gz GUROUWIZFZQDKR-POYBYMJQSA-N 0 0 142.198 1.389 10 30 ADEERN Cc1cccn(C[C@@H](C)CS)c1=O 87094626 573776807 /nfs/dbraw/zinc/77/68/07/573776807.db2.gz MEJHSUANZJHLPH-MRVPVSSYSA-N 0 0 197.303 1.723 10 30 ADEERN C=C1[C@@H](C)[C@H]1C(=O)Nc1ccccn1 238511998 573776809 /nfs/dbraw/zinc/77/68/09/573776809.db2.gz UVAVSHZXMHJBFR-SCZZXKLOSA-N 0 0 188.230 1.842 10 30 ADEERN O=CCCc1ccc2c(c1)COCO2 258118569 573776832 /nfs/dbraw/zinc/77/68/32/573776832.db2.gz QHIHXZVTRXZVIP-UHFFFAOYSA-N 0 0 192.214 1.685 10 30 ADEERN O=C[C@@H]1Cc2ccccc2N1 100209286 573776844 /nfs/dbraw/zinc/77/68/44/573776844.db2.gz WJPUSBXHRMJFCB-QMMMGPOBSA-N 0 0 147.177 1.222 10 30 ADEERN Cc1ccnc(SCCS)n1 87097755 573776872 /nfs/dbraw/zinc/77/68/72/573776872.db2.gz KYEFIUQYDFNBMF-UHFFFAOYSA-N 0 0 186.305 1.807 10 30 ADEERN O=CCNc1cc(F)ccc1F 258936912 573776874 /nfs/dbraw/zinc/77/68/74/573776874.db2.gz SKTGZXRFLNRVLR-UHFFFAOYSA-N 0 0 171.146 1.576 10 30 ADEERN Cc1cccc(=O)n1C[C@H](C)CS 87092712 573776889 /nfs/dbraw/zinc/77/68/89/573776889.db2.gz NRFMCXNUHVNUGF-QMMMGPOBSA-N 0 0 197.303 1.723 10 30 ADEERN N#Cc1nc2c([nH]1)CCCC2 76122213 573776900 /nfs/dbraw/zinc/77/69/00/573776900.db2.gz QNONGNDWYAVSRP-UHFFFAOYSA-N 0 0 147.181 1.160 10 30 ADEERN CC(=O)O[C@]12C=CC[C@@H]1C[C@@H]2C=O 238108925 573776904 /nfs/dbraw/zinc/77/69/04/573776904.db2.gz YWPGAXIIAPFARN-OPRDCNLKSA-N 0 0 180.203 1.083 10 30 ADEERN Cc1ccn(C[C@@H](C)CS)c(=O)c1 87094496 573776909 /nfs/dbraw/zinc/77/69/09/573776909.db2.gz PSTLEUTVWIYPBC-SECBINFHSA-N 0 0 197.303 1.723 10 30 ADEERN Cc1cc([C@@H](C)CO)cc(C#N)c1O 258118616 573776912 /nfs/dbraw/zinc/77/69/12/573776912.db2.gz QICKVGUOATWKGN-QMMMGPOBSA-N 0 0 191.230 1.668 10 30 ADEERN C[C@H](CS)CN1C[C@H](C)CC1=O 87094387 573776942 /nfs/dbraw/zinc/77/69/42/573776942.db2.gz XHKMRSIRTLQJBY-SFYZADRCSA-N 0 0 187.308 1.421 10 30 ADEERN CCSCCOCCS 87097207 573776948 /nfs/dbraw/zinc/77/69/48/573776948.db2.gz HGYLQPBTAOVLDC-UHFFFAOYSA-N 0 0 166.311 1.686 10 30 ADEERN O=c1ccn(CCCS)cc1 87092996 573776955 /nfs/dbraw/zinc/77/69/55/573776955.db2.gz HQCIJUINETXQKZ-UHFFFAOYSA-N 0 0 169.249 1.168 10 30 ADEERN Cc1ccc(CN(C)CS)o1 258936044 573776959 /nfs/dbraw/zinc/77/69/59/573776959.db2.gz PNWVCQGWNGXKFK-UHFFFAOYSA-N 0 0 171.265 1.907 10 30 ADEERN CC(C)C1=CC(=O)[C@@H](F)C1 238107397 573776963 /nfs/dbraw/zinc/77/69/63/573776963.db2.gz MINNLBVQYAJGTM-ZETCQYMHSA-N 0 0 142.173 1.880 10 30 ADEERN Cc1cnc(=O)n(C/C=C/CS)c1 87094520 573776971 /nfs/dbraw/zinc/77/69/71/573776971.db2.gz WFTNDZNCSVBCMV-NSCUHMNNSA-N 0 0 196.275 1.038 10 30 ADEERN C[C@H]1CCCC(C=O)=C1O 100208506 573776976 /nfs/dbraw/zinc/77/69/76/573776976.db2.gz PRSLDITYOZTECZ-ZHURGCMGSA-N 0 0 140.182 1.817 10 30 ADEERN Cc1cnn(C[C@@H](C)CS)c1 87092662 573777004 /nfs/dbraw/zinc/77/70/04/573777004.db2.gz KHOVUAIWVIQLSG-MRVPVSSYSA-N 0 0 170.281 1.757 10 30 ADEERN CC(=O)O[C@]12C=CC[C@H]1C[C@@H]2C=O 238108979 573777008 /nfs/dbraw/zinc/77/70/08/573777008.db2.gz YWPGAXIIAPFARN-IVZWLZJFSA-N 0 0 180.203 1.083 10 30 ADEERN Cc1ccc(C(=O)C(Cl)=NN)cc1 100196165 573777041 /nfs/dbraw/zinc/77/70/41/573777041.db2.gz XQRXQVOOSBNEGW-FMIVXFBMSA-N 0 0 196.637 1.689 10 30 ADEERN Cc1cc(C(F)F)nc(C#N)c1N 238513285 573777051 /nfs/dbraw/zinc/77/70/51/573777051.db2.gz DOTDUIVVTGGUHI-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN O=C[C@H]1Cc2ccccc2N1 100209283 573777059 /nfs/dbraw/zinc/77/70/59/573777059.db2.gz WJPUSBXHRMJFCB-MRVPVSSYSA-N 0 0 147.177 1.222 10 30 ADEERN CC(=O)CCc1ccnc(C#N)c1 238107734 573779063 /nfs/dbraw/zinc/77/90/63/573779063.db2.gz WKKZYKJEUDOFNX-UHFFFAOYSA-N 0 0 174.203 1.475 10 30 ADEERN C[C@@H](O)C(C)(C)N1CCC[C@@H]1C#N 259619956 573779078 /nfs/dbraw/zinc/77/90/78/573779078.db2.gz GSCOYANEDIZLOJ-RKDXNWHRSA-N 0 0 182.267 1.134 10 30 ADEERN O[C@@H](CS)C1CCSCC1 258129847 573779079 /nfs/dbraw/zinc/77/90/79/573779079.db2.gz LTCNMZRAGJFYCI-ZETCQYMHSA-N 0 0 178.322 1.420 10 30 ADEERN C=C[C@@H]1CCC2(C=CC(=O)C=C2)O1 238107190 573779094 /nfs/dbraw/zinc/77/90/94/573779094.db2.gz KPQIVHOXVCFTKY-SNVBAGLBSA-N 0 0 176.215 1.785 10 30 ADEERN C=C1C=CC=C(CC#N)N1 100185592 573778346 /nfs/dbraw/zinc/77/83/46/573778346.db2.gz RFFAEBSCOIGNIS-UHFFFAOYSA-N 0 0 132.166 1.457 10 30 ADEERN CC(C)[C@H]1CCCN1C(=O)CS 84128326 573778359 /nfs/dbraw/zinc/77/83/59/573778359.db2.gz CAXVLTRFQWLIIH-MRVPVSSYSA-N 0 0 187.308 1.563 10 30 ADEERN C[Si](C)(C)C#CCC#CCCO 238513547 573778377 /nfs/dbraw/zinc/77/83/77/573778377.db2.gz KSQGJZNXBGJDNJ-UHFFFAOYSA-N 0 0 180.323 1.643 10 30 ADEERN N#Cc1c2c(nn1C1CC1)CCOC2 257876340 573778378 /nfs/dbraw/zinc/77/83/78/573778378.db2.gz UQUOTKKMVKTNBO-UHFFFAOYSA-N 0 0 189.218 1.162 10 30 ADEERN COc1c(C)cc(NCC=O)cc1C 258940372 573778412 /nfs/dbraw/zinc/77/84/12/573778412.db2.gz SUCTWYKQNBSMCX-UHFFFAOYSA-N 0 0 193.246 1.923 10 30 ADEERN COC[C@H](C)N=NC(C)C(F)(F)F 308436687 573778495 /nfs/dbraw/zinc/77/84/95/573778495.db2.gz WXMLVUFCWBGJOM-YFKPBYRVSA-N 0 0 198.188 1.549 10 30 ADEERN CC/N=C(\C)n1nnc2ccccc21 100203439 573778498 /nfs/dbraw/zinc/77/84/98/573778498.db2.gz FNFZVPOZIHMAGS-DHZHZOJOSA-N 0 0 188.234 1.718 10 30 ADEERN c1cc(SC[C@H]2CO2)ccn1 87110312 573778530 /nfs/dbraw/zinc/77/85/30/573778530.db2.gz ZTGSYLLQIAGPBU-SSDOTTSWSA-N 0 0 167.233 1.573 10 30 ADEERN CC(=O)CC[C@]1(C#N)CCCC1=O 238106204 573778590 /nfs/dbraw/zinc/77/85/90/573778590.db2.gz IITPWTHPHLBPND-JTQLQIEISA-N 0 0 179.219 1.619 10 30 ADEERN C=C[C@H](O)CC(=O)C#C[Si](C)(C)C 238513077 573778593 /nfs/dbraw/zinc/77/85/93/573778593.db2.gz KHNASPRHEUWQPW-VIFPVBQESA-N 0 0 196.322 1.373 10 30 ADEERN O=CCCc1ccc2c(c1)CC(=O)N2 258118667 573778606 /nfs/dbraw/zinc/77/86/06/573778606.db2.gz QJYARWDBJUVKEJ-UHFFFAOYSA-N 0 0 189.214 1.313 10 30 ADEERN C=C[C@@H]1CCCCN1CC=O 238107622 573778609 /nfs/dbraw/zinc/77/86/09/573778609.db2.gz GSTANXLPIWVVPN-SECBINFHSA-N 0 0 153.225 1.226 10 30 ADEERN C[Si](C)(C)C#CC#CC=C=CCO 238512546 573778644 /nfs/dbraw/zinc/77/86/44/573778644.db2.gz ONHTXZBNIUYKTQ-UHFFFAOYSA-N 0 0 190.318 1.574 10 30 ADEERN C=C[C@@H]1CC(=C)C[C@@H](CC=O)O1 238106501 573778696 /nfs/dbraw/zinc/77/86/96/573778696.db2.gz VZCMUBHVYHSMNW-NXEZZACHSA-N 0 0 166.220 1.865 10 30 ADEERN C=C[C@@H]1C=CCC[C@H]1C=O 238106410 573778703 /nfs/dbraw/zinc/77/87/03/573778703.db2.gz GZFVDTZSSQOVOA-BDAKNGLRSA-N 0 0 136.194 1.954 10 30 ADEERN C#C[C@@H](O)C1(C#C[Si](C)(C)C)CC1 238513321 573778706 /nfs/dbraw/zinc/77/87/06/573778706.db2.gz AYEFEDWFUFEKTC-SNVBAGLBSA-N 0 0 192.334 1.642 10 30 ADEERN C=C[C@@H]1COCC12C=CC(=O)C=C2 238108940 573778731 /nfs/dbraw/zinc/77/87/31/573778731.db2.gz AUSHCUJTZINNPP-SECBINFHSA-N 0 0 176.215 1.500 10 30 ADEERN C[C@@H]1C(=O)C[C@@H](c2ccco2)[C@@H]1C=O 238512615 573778738 /nfs/dbraw/zinc/77/87/38/573778738.db2.gz SELHWZFLXVVORC-DJLDLDEBSA-N 0 0 192.214 1.787 10 30 ADEERN N#C[C@@H](N)CSc1cccc(F)c1 87112316 573778797 /nfs/dbraw/zinc/77/87/97/573778797.db2.gz FKANFZZLAPIODA-MRVPVSSYSA-N 0 0 196.250 1.769 10 30 ADEERN C=C[C@@H]1CC(=O)[C@@H]2[C@@H](C=C)[C@H]12 238106748 573778820 /nfs/dbraw/zinc/77/88/20/573778820.db2.gz BFMKWOXNZWYIIS-KKHAAJSZSA-N 0 0 148.205 1.810 10 30 ADEERN C=C[C@@H]1C=CCC12C(=O)CCC2=O 238106355 573778831 /nfs/dbraw/zinc/77/88/31/573778831.db2.gz VEJOZEKJDOUVEP-MRVPVSSYSA-N 0 0 176.215 1.667 10 30 ADEERN C=C[C@@H]1CC(=O)[C@@H]2CC(=O)C[C@@H]12 238106714 573778839 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30 ADEERN C=C[C@H](C)OC(=O)CO[C@H](C)CC 308440269 573794130 /nfs/dbraw/zinc/79/41/30/573794130.db2.gz YSRNMIVHGNERPJ-BDAKNGLRSA-N 0 0 186.251 1.919 10 30 ADEERN C=C(Br)C(C)(C)C(N)=O 238104389 573793385 /nfs/dbraw/zinc/79/33/85/573793385.db2.gz MXEGNROLRNBSPS-UHFFFAOYSA-N 0 0 192.056 1.407 10 30 ADEERN C#CCCCC[NH2+]C/C(C)=C\C(=O)[O-] 308441179 573793428 /nfs/dbraw/zinc/79/34/28/573793428.db2.gz FTLNZJRNWOELHA-NTMALXAHSA-N 0 0 195.262 1.410 10 30 ADEERN CC1=CC(C)(C)N[C@H](S)N1 100294158 573793430 /nfs/dbraw/zinc/79/34/30/573793430.db2.gz SECXYQHQEBKIEE-ZCFIWIBFSA-N 0 0 158.270 1.075 10 30 ADEERN C=C[C@@H](CO)NC(=O)CCCCCC 717557264 573793435 /nfs/dbraw/zinc/79/34/35/573793435.db2.gz UJWLLGKPTKPBRS-JTQLQIEISA-N 0 0 199.294 1.620 10 30 ADEERN CC(C)(C)/C(=N/O)[C@@H]1C[C@H]1CO 238120070 573793455 /nfs/dbraw/zinc/79/34/55/573793455.db2.gz JQQFIZMGSMUDST-IZHMMVMJSA-N 0 0 171.240 1.491 10 30 ADEERN CO[C@@]1(C=O)CCc2c(C)cccc21 257878299 573793493 /nfs/dbraw/zinc/79/34/93/573793493.db2.gz UZMCSTFMTRTKTL-GFCCVEGCSA-N 0 0 190.242 1.982 10 30 ADEERN CC(=NO)[C@@H]1C[C@H]1C 321187711 573793497 /nfs/dbraw/zinc/79/34/97/573793497.db2.gz RWOUYOSLULISSS-INEUFUBQSA-N 0 0 113.160 1.493 10 30 ADEERN C[C@H](O)[C@H](C)N1CCCC[C@@H]1C#N 87130926 573793519 /nfs/dbraw/zinc/79/35/19/573793519.db2.gz VJTFEWRYPHETRG-LPEHRKFASA-N 0 0 182.267 1.134 10 30 ADEERN COC(=O)[C@H](C#N)Nc1ccccc1 84180708 573793525 /nfs/dbraw/zinc/79/35/25/573793525.db2.gz GXYNDVRIUKAHLI-VIFPVBQESA-N 0 0 190.202 1.164 10 30 ADEERN C#Cc1cc(C)cnc1NC(C)=O 238103198 573793557 /nfs/dbraw/zinc/79/35/57/573793557.db2.gz FOISEOKGKBYTNA-UHFFFAOYSA-N 0 0 174.203 1.330 10 30 ADEERN CC#CCN[C@H](CC)c1noc(C)n1 308728195 573793558 /nfs/dbraw/zinc/79/35/58/573793558.db2.gz HSRVECRDSQJIMM-SECBINFHSA-N 0 0 193.250 1.442 10 30 ADEERN C#C[C@@H](CC)[NH2+]C/C=C(\CC)C(=O)[O-] 308440356 573793568 /nfs/dbraw/zinc/79/35/68/573793568.db2.gz DWJSFDKIDAJSQJ-PCYYEKQGSA-N 0 0 195.262 1.409 10 30 ADEERN Cc1cc([C@H](N)CC#N)c(C)cc1N 238520359 573793577 /nfs/dbraw/zinc/79/35/77/573793577.db2.gz DKLVUQQNNSFZKR-SNVBAGLBSA-N 0 0 189.262 1.799 10 30 ADEERN CC(C)(C)/C(=N/O)[C@H]1C[C@H]1CO 238120155 573793594 /nfs/dbraw/zinc/79/35/94/573793594.db2.gz JQQFIZMGSMUDST-LZRURBHXSA-N 0 0 171.240 1.491 10 30 ADEERN Cc1cc(CN(C)CC=O)ccc1F 258945568 573793670 /nfs/dbraw/zinc/79/36/70/573793670.db2.gz UCARBLVFNGMLRW-UHFFFAOYSA-N 0 0 195.237 1.765 10 30 ADEERN C#C/C(C)=C\[C@@H](O)CC(=C)C 238102577 573793728 /nfs/dbraw/zinc/79/37/28/573793728.db2.gz FIXOEYCPDOCDPP-RNKPRXRFSA-N 0 0 150.221 1.893 10 30 ADEERN C=C[C@@]1(C(C)=O)CCCCC1=O 238102308 573793785 /nfs/dbraw/zinc/79/37/85/573793785.db2.gz OLGSTULDUFXIOO-JTQLQIEISA-N 0 0 166.220 1.891 10 30 ADEERN OCC#Cc1cccc(OC(F)F)c1 37470808 573793879 /nfs/dbraw/zinc/79/38/79/573793879.db2.gz PEVLTARZMAYYLC-UHFFFAOYSA-N 0 0 198.168 1.632 10 30 ADEERN N#Cc1cc(=S)[nH]cc1F 306711956 573793929 /nfs/dbraw/zinc/79/39/29/573793929.db2.gz YGWNQHKNRUFBIR-UHFFFAOYSA-N 0 0 154.169 1.381 10 30 ADEERN CCCC1=CC(=O)C(F)=CC1=O 100294382 573793952 /nfs/dbraw/zinc/79/39/52/573793952.db2.gz RYBBBGAYWIDNET-UHFFFAOYSA-N 0 0 168.167 1.718 10 30 ADEERN Cc1c(C#N)ccc2ccnn12 238520376 573793974 /nfs/dbraw/zinc/79/39/74/573793974.db2.gz AIMGIMNOWRSPCB-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1c(C#N)cc(C[NH3+])cc1C(=O)[O-] 306712562 573793991 /nfs/dbraw/zinc/79/39/91/573793991.db2.gz ZHUSKLJEVKELSA-UHFFFAOYSA-N 0 0 190.202 1.024 10 30 ADEERN CC[C@@H]1CN(C(C)(C)C#N)CCO1 307154606 573793994 /nfs/dbraw/zinc/79/39/94/573793994.db2.gz UWLCEYBAVNAGPI-SECBINFHSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](NCC#N)c1ccncc1 308438120 573798886 /nfs/dbraw/zinc/79/88/86/573798886.db2.gz XRTRMKKDBYUEHE-JTQLQIEISA-N 0 0 175.235 1.646 10 30 ADEERN C#CCCNc1cc(COC)ncn1 308749196 573798904 /nfs/dbraw/zinc/79/89/04/573798904.db2.gz SWDLHKXMNDAKQT-UHFFFAOYSA-N 0 0 191.234 1.058 10 30 ADEERN Cc1ccn([C@@H](C#N)C(C)C)n1 259571953 573798919 /nfs/dbraw/zinc/79/89/19/573798919.db2.gz JJGCILAJUBTMHE-VIFPVBQESA-N 0 0 163.224 1.912 10 30 ADEERN CC(=O)CC[C@@H]1C=CC(=O)CC1 238105052 573798954 /nfs/dbraw/zinc/79/89/54/573798954.db2.gz SGETYHUATVOIIY-SECBINFHSA-N 0 0 166.220 1.891 10 30 ADEERN C[C@@H](F)[C@H](C)CC#N 257878494 573798976 /nfs/dbraw/zinc/79/89/76/573798976.db2.gz ZZASNHMMDMNNRH-PHDIDXHHSA-N 0 0 115.151 1.894 10 30 ADEERN C[C@H](F)[C@H](C)CC#N 257878496 573799036 /nfs/dbraw/zinc/79/90/36/573799036.db2.gz ZZASNHMMDMNNRH-RITPCOANSA-N 0 0 115.151 1.894 10 30 ADEERN C=C(C)C[C@]1(C)CC[C@@H](O)O1 238105364 573799082 /nfs/dbraw/zinc/79/90/82/573799082.db2.gz GSROHKLYJONHJZ-IUCAKERBSA-N 0 0 156.225 1.840 10 30 ADEERN CN(CCCC#N)c1cccnc1 258949967 573799094 /nfs/dbraw/zinc/79/90/94/573799094.db2.gz RKSYTUDNQNPYGX-UHFFFAOYSA-N 0 0 175.235 1.822 10 30 ADEERN CC(C)=C1SCC1=O 238125240 573799123 /nfs/dbraw/zinc/79/91/23/573799123.db2.gz VTHYNZAPZURDFI-UHFFFAOYSA-N 0 0 128.196 1.596 10 30 ADEERN Cn1ncc(-c2ccccc2C#N)c1N 258128614 573799149 /nfs/dbraw/zinc/79/91/49/573799149.db2.gz REZKJKLMVRBGSK-UHFFFAOYSA-N 0 0 198.229 1.541 10 30 ADEERN C=C[C@H]1CC(=O)C[C@@H]2CCC(=O)[C@@H]21 238125735 573799168 /nfs/dbraw/zinc/79/91/68/573799168.db2.gz MPJZLXVABGVFGD-DKCNOQQISA-N 0 0 178.231 1.747 10 30 ADEERN C#C[C@H](N[C@@H](C#N)CC)C(C)(C)OC 308746469 573799182 /nfs/dbraw/zinc/79/91/82/573799182.db2.gz RHVDDWFTYXEMKW-ZJUUUORDSA-N 0 0 194.278 1.305 10 30 ADEERN Cc1c(C(F)F)cnc(CC#N)c1N 238514504 573799215 /nfs/dbraw/zinc/79/92/15/573799215.db2.gz BXEWOTZTTJOIDQ-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN O=C[C@H]1CNc2cccc(F)c21 258128785 573799230 /nfs/dbraw/zinc/79/92/30/573799230.db2.gz POGVGCHCSZXNSS-ZCFIWIBFSA-N 0 0 165.167 1.534 10 30 ADEERN N[C@H](C=O)c1ccc2ncoc2c1 259190252 573799280 /nfs/dbraw/zinc/79/92/80/573799280.db2.gz FPBINEJITMOMSG-SSDOTTSWSA-N 0 0 176.175 1.027 10 30 ADEERN C=C[C@H]1CC2=C(CCCC2=O)O1 238125951 573799283 /nfs/dbraw/zinc/79/92/83/573799283.db2.gz VIUBFUHKYVPTQH-ZETCQYMHSA-N 0 0 164.204 1.968 10 30 ADEERN C#CCOCCNc1ccc(C)cn1 308746507 573799302 /nfs/dbraw/zinc/79/93/02/573799302.db2.gz RLFVTSXRMUPTLN-UHFFFAOYSA-N 0 0 190.246 1.452 10 30 ADEERN Cc1ccc(N)cc1[C@H](N)CC#N 238514184 573799326 /nfs/dbraw/zinc/79/93/26/573799326.db2.gz NIGIANWTLOMMRO-SNVBAGLBSA-N 0 0 175.235 1.491 10 30 ADEERN O=CCCc1ccc2nnsc2c1 258131087 573799341 /nfs/dbraw/zinc/79/93/41/573799341.db2.gz RLTHHGSCFBJOMC-UHFFFAOYSA-N 0 0 192.243 1.823 10 30 ADEERN CN1c2ccc(F)cc2C[C@@H]1C=O 258130768 573799385 /nfs/dbraw/zinc/79/93/85/573799385.db2.gz PTVBTIDFDFLHGI-SECBINFHSA-N 0 0 179.194 1.386 10 30 ADEERN C=CCCCc1nc(CNC)no1 308746831 573799424 /nfs/dbraw/zinc/79/94/24/573799424.db2.gz RNJAPPDBYJMERJ-UHFFFAOYSA-N 0 0 181.239 1.298 10 30 ADEERN Cc1c(C(F)F)ncc(CC#N)c1N 238514480 573799457 /nfs/dbraw/zinc/79/94/57/573799457.db2.gz QJUCOVQUVVHFGP-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN C#C[C@@H](N[C@H](C#N)CC)C(C)(C)OC 308746468 573799459 /nfs/dbraw/zinc/79/94/59/573799459.db2.gz RHVDDWFTYXEMKW-VHSXEESVSA-N 0 0 194.278 1.305 10 30 ADEERN Cn1ccc(C#Cc2ccccc2)n1 238513969 573799481 /nfs/dbraw/zinc/79/94/81/573799481.db2.gz RYBLVPNPTCSJAG-UHFFFAOYSA-N 0 0 182.226 1.820 10 30 ADEERN C=CCN(CC#N)C(=O)OC(C)(C)C 238126021 573799492 /nfs/dbraw/zinc/79/94/92/573799492.db2.gz XKYHFSITLFSMEU-UHFFFAOYSA-N 0 0 196.250 1.933 10 30 ADEERN N#Cc1ccc2c(c1)N(C#N)CCN2 259191273 573799499 /nfs/dbraw/zinc/79/94/99/573799499.db2.gz JIZXKTYDMJOJGR-UHFFFAOYSA-N 0 0 184.202 1.271 10 30 ADEERN COC[C@H](C)NN=CC1CCCC1 308442910 573799555 /nfs/dbraw/zinc/79/95/55/573799555.db2.gz ZQWYVRWJGFRGGF-VIFPVBQESA-N 0 0 184.283 1.787 10 30 ADEERN C=CCO[C@@H](C=C)[C@H](O)C=C 393590859 573799558 /nfs/dbraw/zinc/79/95/58/573799558.db2.gz YERYUAPROHPGDZ-BDAKNGLRSA-N 0 0 154.209 1.291 10 30 ADEERN C=C1C(=O)N[C@H](c2ccco2)[C@@H]1C 238514441 573799579 /nfs/dbraw/zinc/79/95/79/573799579.db2.gz QUWUPVIFBNUOCW-MUWHJKNJSA-N 0 0 177.203 1.643 10 30 ADEERN CC(C)[NH+]1CCC([C@H](F)C=O)CC1 257878532 573800454 /nfs/dbraw/zinc/80/04/54/573800454.db2.gz LNNFOZZFOQIZFX-SNVBAGLBSA-N 0 0 187.258 1.644 10 30 ADEERN OCCCC#C/C=C\C#CCCCO 308443202 573799671 /nfs/dbraw/zinc/79/96/71/573799671.db2.gz IFEXYBYGUCSGGJ-UPHRSURJSA-N 0 0 192.258 1.094 10 30 ADEERN C=CC#C[C@H](O)C#C[Si](C)(C)C 238515153 573799682 /nfs/dbraw/zinc/79/96/82/573799682.db2.gz QJLWOHFJBHODIM-JTQLQIEISA-N 0 0 178.307 1.418 10 30 ADEERN C[C@H](N[C@H](C)CC#N)c1ccn(C)c1 393668895 573799693 /nfs/dbraw/zinc/79/96/93/573799693.db2.gz BQTGGXRFKWLICI-ZJUUUORDSA-N 0 0 191.278 1.978 10 30 ADEERN CCCN(CC#N)[C@H]1CCO[C@H]1C 308443398 573799694 /nfs/dbraw/zinc/79/96/94/573799694.db2.gz ZWOUFTIGNNRPQV-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN CC(C)(C)SCC#CCO 238124800 573799740 /nfs/dbraw/zinc/79/97/40/573799740.db2.gz UYLAEUPSFRULSV-UHFFFAOYSA-N 0 0 158.266 1.514 10 30 ADEERN CC(=O)C[C@@H](C#N)Nc1ccccc1 238125950 573799774 /nfs/dbraw/zinc/79/97/74/573799774.db2.gz YFQZQUKWLMKDGU-NSHDSACASA-N 0 0 188.230 1.970 10 30 ADEERN C[C@]1(C=O)CCSC1 257878504 573799777 /nfs/dbraw/zinc/79/97/77/573799777.db2.gz ZZKXMJQJLLUCLQ-ZCFIWIBFSA-N 0 0 130.212 1.329 10 30 ADEERN C=C[C@H](O)CNc1ccc(C)cc1 238521231 573799791 /nfs/dbraw/zinc/79/97/91/573799791.db2.gz XVHFZYLAFBHIEO-NSHDSACASA-N 0 0 177.247 1.954 10 30 ADEERN C=C[C@H]1C(=O)[C@H]2CCC=C21 238125674 573799835 /nfs/dbraw/zinc/79/98/35/573799835.db2.gz PKMBCILHBRWSNW-SVRRBLITSA-N 0 0 134.178 1.708 10 30 ADEERN C=C[C@@H](C=O)[C@H]1CCC(=O)C1 238105274 573799854 /nfs/dbraw/zinc/79/98/54/573799854.db2.gz WWXUTYHVSGNJHF-YUMQZZPRSA-N 0 0 152.193 1.357 10 30 ADEERN O=C[C@@H]1CNc2cccc(F)c21 258128780 573799886 /nfs/dbraw/zinc/79/98/86/573799886.db2.gz POGVGCHCSZXNSS-LURJTMIESA-N 0 0 165.167 1.534 10 30 ADEERN C=CCN(CCC)C(=O)C[NH2+]C1CC1 131255207 573799934 /nfs/dbraw/zinc/79/99/34/573799934.db2.gz AICSWEJDDUDPBJ-UHFFFAOYSA-N 0 0 196.294 1.163 10 30 ADEERN C#CCN(C)C(=O)c1ccccc1C 118365635 573799941 /nfs/dbraw/zinc/79/99/41/573799941.db2.gz DVKQZZWFFGAPQB-UHFFFAOYSA-N 0 0 187.242 1.700 10 30 ADEERN CC1=C(C(C)C)O[C@@](C)(O)C1=O 238105127 573800027 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CC(=O)C[C@H]1C(=O)C(C)(C)[C@H]1C=O 238121591 573812509 /nfs/dbraw/zinc/81/25/09/573812509.db2.gz JITJKVIIBWIVML-SFYZADRCSA-N 0 0 182.219 1.006 10 30 ADEERN C=C[C@H]1CCO[C@@H]1CCC=O 238121773 573811657 /nfs/dbraw/zinc/81/16/57/573811657.db2.gz MATQFPAIENMKQT-DTWKUNHWSA-N 0 0 154.209 1.557 10 30 ADEERN CC(C)=C1CC[C@@H](O)C=CC1=O 238121997 573811661 /nfs/dbraw/zinc/81/16/61/573811661.db2.gz PJGLAARNSMGCOQ-MRVPVSSYSA-N 0 0 166.220 1.603 10 30 ADEERN C=C[C@H]1C[C@]12CCCC(=O)N2 238124033 573812531 /nfs/dbraw/zinc/81/25/31/573812531.db2.gz RDYLQDJTICZNMT-IONNQARKSA-N 0 0 151.209 1.231 10 30 ADEERN O=C[C@@]1(O)CCCc2ccc(F)cc21 257882561 573811770 /nfs/dbraw/zinc/81/17/70/573811770.db2.gz VTACOEYFGMDHGJ-NSHDSACASA-N 0 0 194.205 1.549 10 30 ADEERN CC(C)[C@@H]1OC1(C)C 222117251 573811771 /nfs/dbraw/zinc/81/17/71/573811771.db2.gz UPZXPGHQHUQUFI-LURJTMIESA-N 0 0 114.188 1.820 10 30 ADEERN C[C@H](O)C(=O)C1=CCCCC1 100613764 573811789 /nfs/dbraw/zinc/81/17/89/573811789.db2.gz WGGQANUTFFDNNA-ZETCQYMHSA-N 0 0 154.209 1.437 10 30 ADEERN OCC#C[C@@H]1CCCSC1 258144771 573811790 /nfs/dbraw/zinc/81/17/90/573811790.db2.gz KABYJDMZWUNVBB-MRVPVSSYSA-N 0 0 156.250 1.125 10 30 ADEERN CC(=O)C[C@H]1C(=O)C(C)(C)[C@@H]1C=O 238121249 573811810 /nfs/dbraw/zinc/81/18/10/573811810.db2.gz JITJKVIIBWIVML-HTQZYQBOSA-N 0 0 182.219 1.006 10 30 ADEERN CC(C)[C@H](C#N)c1ncccn1 259197148 573811815 /nfs/dbraw/zinc/81/18/15/573811815.db2.gz PYHQJNDEWOQIJV-QMMMGPOBSA-N 0 0 161.208 1.740 10 30 ADEERN N#C[C@H](NCC(F)(F)F)C1CC1 41047456 573811842 /nfs/dbraw/zinc/81/18/42/573811842.db2.gz HIOMRTXFGUQNNS-LURJTMIESA-N 0 0 178.157 1.440 10 30 ADEERN Cc1nc(CCC=O)cs1 84276002 573811850 /nfs/dbraw/zinc/81/18/50/573811850.db2.gz MLMOUWABYBUEND-UHFFFAOYSA-N 0 0 155.222 1.583 10 30 ADEERN CCCc1c[nH]c(CC#N)n1 259198469 573811851 /nfs/dbraw/zinc/81/18/51/573811851.db2.gz XKJQSEVYRNWLOW-UHFFFAOYSA-N 0 0 149.197 1.428 10 30 ADEERN CCCc1nc(CC=O)co1 258139741 573811874 /nfs/dbraw/zinc/81/18/74/573811874.db2.gz PVJGJQNOPGKNQP-UHFFFAOYSA-N 0 0 153.181 1.369 10 30 ADEERN C=C[C@H]1CCCCCC(=O)N1 238121292 573811929 /nfs/dbraw/zinc/81/19/29/573811929.db2.gz MLQVQSNBBPHAAY-QMMMGPOBSA-N 0 0 153.225 1.621 10 30 ADEERN C=CCNc1c2c(nn1C)CCCC2 238529668 573811982 /nfs/dbraw/zinc/81/19/82/573811982.db2.gz YHOQMEWYJSEJEU-UHFFFAOYSA-N 0 0 191.278 1.897 10 30 ADEERN N#Cc1c(Cl)ccc2c1CNC2=O 238529579 573812017 /nfs/dbraw/zinc/81/20/17/573812017.db2.gz SMNBLJHTAADBRN-UHFFFAOYSA-N 0 0 192.605 1.455 10 30 ADEERN CC(=O)C1C(=O)C=C(Cl)C1=O 238123806 573812042 /nfs/dbraw/zinc/81/20/42/573812042.db2.gz KJLXTEHTNGFRAD-UHFFFAOYSA-N 0 0 172.567 1.093 10 30 ADEERN COc1ccc([C@H](S)C[NH3+])cc1 259198704 573812045 /nfs/dbraw/zinc/81/20/45/573812045.db2.gz KSMQFWRUDYVJKW-SECBINFHSA-N 0 0 183.276 1.625 10 30 ADEERN CC(C)=C1CC[C@@H](O)CC1=O 238122031 573812090 /nfs/dbraw/zinc/81/20/90/573812090.db2.gz HGUDIKPZUMQPTF-SSDOTTSWSA-N 0 0 154.209 1.437 10 30 ADEERN C=C(C)[C@@H]1CCC(=O)[C@@H]1CO 238121408 573812096 /nfs/dbraw/zinc/81/20/96/573812096.db2.gz MBRAKIBDTIUNSS-JGVFFNPUSA-N 0 0 154.209 1.150 10 30 ADEERN O[C@H](CCS)c1cccnc1 259199614 573812103 /nfs/dbraw/zinc/81/21/03/573812103.db2.gz QERPXFPOVXIQPC-MRVPVSSYSA-N 0 0 169.249 1.435 10 30 ADEERN C=C[C@H]1C[C@H]2C=C[C@@H]1C(=O)[C@@]21CO1 238123689 573812143 /nfs/dbraw/zinc/81/21/43/573812143.db2.gz ZTJVUERMBYZNHP-QCBRBAQYSA-N 0 0 176.215 1.333 10 30 ADEERN Cc1ccc(O)c(C[C@H]2CO2)c1 238528484 573812207 /nfs/dbraw/zinc/81/22/07/573812207.db2.gz HDXNWQLJALMCDP-VIFPVBQESA-N 0 0 164.204 1.642 10 30 ADEERN N#C[C@@H](NC[C@H]1CCCO1)C1CC1 41047379 573812251 /nfs/dbraw/zinc/81/22/51/573812251.db2.gz VAPAKVLXLJDJHN-NXEZZACHSA-N 0 0 180.251 1.057 10 30 ADEERN C#CCN(CCC)C(=O)N1CCCC1 108916644 573812337 /nfs/dbraw/zinc/81/23/37/573812337.db2.gz SSCXEVWEVIREBV-UHFFFAOYSA-N 0 0 194.278 1.547 10 30 ADEERN C#C[C@H]1[C@@H](CC(C)=O)C1(C)C 238121538 573812418 /nfs/dbraw/zinc/81/24/18/573812418.db2.gz BCHUJBJSOCRQMG-DTWKUNHWSA-N 0 0 150.221 1.871 10 30 ADEERN Cc1cnc(N)c(C(F)F)c1C#N 238529657 573812422 /nfs/dbraw/zinc/81/24/22/573812422.db2.gz JMNPLIUXDLOVCD-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN CCc1nn(C)c(CC=O)c1Cl 84295575 573812430 /nfs/dbraw/zinc/81/24/30/573812430.db2.gz VBCKAOXOJUITPC-UHFFFAOYSA-N 0 0 186.642 1.377 10 30 ADEERN C#C/C=C\C#C[C@H](O)c1ccccc1 308447446 573819533 /nfs/dbraw/zinc/81/95/33/573819533.db2.gz NRYQHGQGVCEDEB-SCOBNMCVSA-N 0 0 182.222 1.913 10 30 ADEERN C=CCCOC(=O)C1(OC)CCC1 308447036 573819591 /nfs/dbraw/zinc/81/95/91/573819591.db2.gz BUIBUJHOXBIZPO-UHFFFAOYSA-N 0 0 184.235 1.675 10 30 ADEERN CC1(C)[C@H](CC=O)C[C@H]2O[C@]21C 100779713 573818903 /nfs/dbraw/zinc/81/89/03/573818903.db2.gz OSNRGQATWCHICL-NQMVMOMDSA-N 0 0 168.236 1.779 10 30 endogenous,in-man ADEERN CN(c1cnc(C#N)cn1)C(C)(C)C 306928993 573818948 /nfs/dbraw/zinc/81/89/48/573818948.db2.gz ARAABUZKMIBCGW-UHFFFAOYSA-N 0 0 190.250 1.583 10 30 ADEERN N#Cc1cc([N+](=O)[O-])c2ccccn12 306922122 573818976 /nfs/dbraw/zinc/81/89/76/573818976.db2.gz UCWMBBOEMYYURG-UHFFFAOYSA-N 0 0 187.158 1.719 10 30 ADEERN CC(C)=CC(O)=C1C=COC1=O 238136605 573818982 /nfs/dbraw/zinc/81/89/82/573818982.db2.gz PGTHHOGCMGOLFX-ZETCQYMHSA-N 0 0 166.176 1.208 10 30 ADEERN C[C@@H](F)CCNc1n[nH]cc1C#N 306926388 573818988 /nfs/dbraw/zinc/81/89/88/573818988.db2.gz PVZMNQZPMAIOCN-ZCFIWIBFSA-N 0 0 182.202 1.441 10 30 ADEERN C=C1C=C(C(C)(C)C)[C@H](O)[C@]1(C)O 238136825 573819022 /nfs/dbraw/zinc/81/90/22/573819022.db2.gz FLHYCDYUXWLCRJ-GXSJLCMTSA-N 0 0 182.263 1.641 10 30 ADEERN N#C[C@H]1CCCCC[C@H]1NC1COC1 87195190 573819627 /nfs/dbraw/zinc/81/96/27/573819627.db2.gz XBSKTOIPPIYILF-MWLCHTKSSA-N 0 0 194.278 1.447 10 30 ADEERN CC1(C)C[C@@]1(C)C#N 258965703 573819096 /nfs/dbraw/zinc/81/90/96/573819096.db2.gz HKJAHEBAVPXPPW-ZETCQYMHSA-N 0 0 109.172 1.946 10 30 ADEERN CNC(=O)N[C@@H](C#N)C1CCCCC1 125183535 573819156 /nfs/dbraw/zinc/81/91/56/573819156.db2.gz VBZPLEZHPNCVHC-VIFPVBQESA-N 0 0 195.266 1.388 10 30 ADEERN Cc1cccc([C@H](C)O)c1C#N 306923826 573819160 /nfs/dbraw/zinc/81/91/60/573819160.db2.gz HADYUHZXUHDTSC-QMMMGPOBSA-N 0 0 161.204 1.920 10 30 ADEERN CC(C)CCC#CC[C@H]1COC(=O)N1 238134900 573819178 /nfs/dbraw/zinc/81/91/78/573819178.db2.gz SGUCSBBAXVMZNS-JTQLQIEISA-N 0 0 195.262 1.925 10 30 ADEERN C=C(C)[C@@]12C[C@@H]1CCC2=O 238136500 573819194 /nfs/dbraw/zinc/81/91/94/573819194.db2.gz JIHQUIVRMCDVTL-CBAPKCEASA-N 0 0 136.194 1.932 10 30 ADEERN C=CCOC[C@@H](C)C(C)=O 197839899 573819210 /nfs/dbraw/zinc/81/92/10/573819210.db2.gz ABHQGJGUFMEJGT-SSDOTTSWSA-N 0 0 142.198 1.414 10 30 ADEERN CC(C)(C)C1=CC(=O)CC1=O 238136959 573819218 /nfs/dbraw/zinc/81/92/18/573819218.db2.gz XSHVFRQEOOKGDS-UHFFFAOYSA-N 0 0 152.193 1.501 10 30 ADEERN CC(C)(C)C1=CC(=O)[C@H](O)C1 238137213 573819242 /nfs/dbraw/zinc/81/92/42/573819242.db2.gz HCHMUJHJTBNWJW-MRVPVSSYSA-N 0 0 154.209 1.293 10 30 ADEERN CC(C)(C)c1cc(O)cc(=O)o1 238136922 573819635 /nfs/dbraw/zinc/81/96/35/573819635.db2.gz ZVDPWYIXTZJOQM-UHFFFAOYSA-N 0 0 168.192 1.432 10 30 ADEERN C#CCONCc1cccc(C)n1 308446877 573819308 /nfs/dbraw/zinc/81/93/08/573819308.db2.gz BOEGVVQLAZAWFZ-UHFFFAOYSA-N 0 0 176.219 1.044 10 30 ADEERN C=CC[N@@H+](CCC(=O)[O-])[C@@H](C)CC 71736999 573819318 /nfs/dbraw/zinc/81/93/18/573819318.db2.gz UXLJHXFISSXEEO-VIFPVBQESA-N 0 0 185.267 1.748 10 30 ADEERN Cc1c(C#N)cnc2[nH]cnc12 238523210 573819348 /nfs/dbraw/zinc/81/93/48/573819348.db2.gz FETRHLADCLIJHL-UHFFFAOYSA-N 0 0 158.164 1.138 10 30 ADEERN CC(C)=CC(O)=C1C=COC1=O 238137066 573819407 /nfs/dbraw/zinc/81/94/07/573819407.db2.gz PGTHHOGCMGOLFX-SSDOTTSWSA-N 0 0 166.176 1.208 10 30 ADEERN CC(C)(C)C1=CC(=O)CCO1 238136999 573819442 /nfs/dbraw/zinc/81/94/42/573819442.db2.gz SJIMXCWERGZWOY-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN CN1CCc2scc(C#N)c2C1 259572638 573819458 /nfs/dbraw/zinc/81/94/58/573819458.db2.gz XZUCBFLWAIVTDB-UHFFFAOYSA-N 0 0 178.260 1.608 10 30 ADEERN N#C[C@@H](CN)c1cccs1 258516607 573820639 /nfs/dbraw/zinc/82/06/39/573820639.db2.gz FWGUIDWVQLMHKD-ZCFIWIBFSA-N 0 0 152.222 1.314 10 30 ADEERN CC[C@@H](C)[C@@H](C#N)NCC1CC1 41050161 573821372 /nfs/dbraw/zinc/82/13/72/573821372.db2.gz IHQMUTSVHAPFGH-PSASIEDQSA-N 0 0 166.268 1.924 10 30 ADEERN C=C1C=C(C(C)(C)C)[C@H](O)[C@@]1(C)O 238136877 573821374 /nfs/dbraw/zinc/82/13/74/573821374.db2.gz FLHYCDYUXWLCRJ-ONGXEEELSA-N 0 0 182.263 1.641 10 30 ADEERN CCCC[C@H](C#N)NC1CC1 41053211 573821392 /nfs/dbraw/zinc/82/13/92/573821392.db2.gz OSWLUJXKEBEHBV-SECBINFHSA-N 0 0 152.241 1.821 10 30 ADEERN CC(C)=C/C(C)=C1\C(=O)C=C[C@@H]1O 238138698 573821397 /nfs/dbraw/zinc/82/13/97/573821397.db2.gz XRRIJORWADXOPZ-ANHFWZFOSA-N 0 0 178.231 1.769 10 30 ADEERN CCCC[C@@H](C#N)NC1CC1 41053210 573820667 /nfs/dbraw/zinc/82/06/67/573820667.db2.gz OSWLUJXKEBEHBV-VIFPVBQESA-N 0 0 152.241 1.821 10 30 ADEERN Cc1cn(C)nc1C1(C#N)CCC1 259622622 573820682 /nfs/dbraw/zinc/82/06/82/573820682.db2.gz HXHZGQXFCMFSLD-UHFFFAOYSA-N 0 0 175.235 1.674 10 30 ADEERN C[C@@H]1C2=C(NCCC=C2)C(=O)[C@@H]1C 100783307 573820748 /nfs/dbraw/zinc/82/07/48/573820748.db2.gz IWVJMIGICFUHHO-JGVFFNPUSA-N 0 0 177.247 1.645 10 30 endogenous,in-man ADEERN N#Cc1ncc(CC(F)(F)F)cn1 306938658 573820866 /nfs/dbraw/zinc/82/08/66/573820866.db2.gz NCGWDYPCPLMFKO-UHFFFAOYSA-N 0 0 187.124 1.453 10 30 ADEERN N#Cc1ncc(Cc2cscn2)o1 259622580 573820872 /nfs/dbraw/zinc/82/08/72/573820872.db2.gz HIKYYKKWKRBETK-UHFFFAOYSA-N 0 0 191.215 1.594 10 30 ADEERN C[C@@H]1C(=O)C2=C(C=CCCN2)[C@@H]1C 100783305 573820886 /nfs/dbraw/zinc/82/08/86/573820886.db2.gz IWVJMIGICFUHHO-SFYZADRCSA-N 0 0 177.247 1.645 10 30 endogenous,in-man ADEERN CC(=O)N[C@H](C=O)c1ccsc1 238137106 573820918 /nfs/dbraw/zinc/82/09/18/573820918.db2.gz CPDWKUBFFDPPGE-MRVPVSSYSA-N 0 0 183.232 1.124 10 30 ADEERN C[C@@H]1C(=O)C2=C(C=CCCN2)[C@H]1C 100783309 573820940 /nfs/dbraw/zinc/82/09/40/573820940.db2.gz IWVJMIGICFUHHO-YUMQZZPRSA-N 0 0 177.247 1.645 10 30 endogenous,in-man ADEERN Cc1nc(CN)c(C#N)cc1C(F)F 238524232 573821040 /nfs/dbraw/zinc/82/10/40/573821040.db2.gz FSTCRUUKYRZXPA-UHFFFAOYSA-N 0 0 197.188 1.658 10 30 ADEERN C=C(C)[C@@]1(O)CCCCCC1=O 238135813 573821086 /nfs/dbraw/zinc/82/10/86/573821086.db2.gz YPJICNCUMPSZCJ-JTQLQIEISA-N 0 0 168.236 1.827 10 30 ADEERN COc1cccc2c1C[C@H](C=O)O2 258146878 573821144 /nfs/dbraw/zinc/82/11/44/573821144.db2.gz LDFDPVFORIXIJQ-SSDOTTSWSA-N 0 0 178.187 1.198 10 30 ADEERN SCC[C@@H]1CCOC1 84303507 573821164 /nfs/dbraw/zinc/82/11/64/573821164.db2.gz JUVJNFGBKPTNGM-LURJTMIESA-N 0 0 132.228 1.343 10 30 ADEERN CC(C)CCC#CC[C@@H]1COC(=O)N1 238134878 573821232 /nfs/dbraw/zinc/82/12/32/573821232.db2.gz SGUCSBBAXVMZNS-SNVBAGLBSA-N 0 0 195.262 1.925 10 30 ADEERN N#C[C@@H]1CCCCC[C@@H]1NC1COC1 87195193 573821267 /nfs/dbraw/zinc/82/12/67/573821267.db2.gz XBSKTOIPPIYILF-ONGXEEELSA-N 0 0 194.278 1.447 10 30 ADEERN CNc1c(C#N)csc1C(=O)OC 205581183 573821285 /nfs/dbraw/zinc/82/12/85/573821285.db2.gz OHISBRHOGRAJRE-UHFFFAOYSA-N 0 0 196.231 1.448 10 30 ADEERN C=C1C=C(C(C)(C)C)[C@@H](O)[C@@]1(C)O 238136855 573821289 /nfs/dbraw/zinc/82/12/89/573821289.db2.gz FLHYCDYUXWLCRJ-KOLCDFICSA-N 0 0 182.263 1.641 10 30 ADEERN CC(=O)OC1C(=O)CCCC1=O 238135534 573821310 /nfs/dbraw/zinc/82/13/10/573821310.db2.gz GYOFSQBAVASKSG-UHFFFAOYSA-N 0 0 170.164 1.072 10 30 ADEERN CC[C@H](C)[C@@H](C#N)NCC1CC1 41050162 573821319 /nfs/dbraw/zinc/82/13/19/573821319.db2.gz IHQMUTSVHAPFGH-WCBMZHEXSA-N 0 0 166.268 1.924 10 30 ADEERN C=C1CN(C(=O)OC(C)(C)C)CC1=O 238139473 573821324 /nfs/dbraw/zinc/82/13/24/573821324.db2.gz HDDQXJFCLISPQV-UHFFFAOYSA-N 0 0 197.234 1.362 10 30 ADEERN Cc1c(C#N)ncc2n[nH]cc12 238524349 573821326 /nfs/dbraw/zinc/82/13/26/573821326.db2.gz PWMNCDLKSYYZCQ-UHFFFAOYSA-N 0 0 158.164 1.138 10 30 ADEERN CC(C)=C/C(C)=C1\C(=O)C=C[C@H]1O 238138723 573821353 /nfs/dbraw/zinc/82/13/53/573821353.db2.gz XRRIJORWADXOPZ-LZUGORFDSA-N 0 0 178.231 1.769 10 30 ADEERN C[C@]12CC[C@@H]1C=CC(=O)C2 238523565 573822397 /nfs/dbraw/zinc/82/23/97/573822397.db2.gz CDBBEHBVACKRGP-IONNQARKSA-N 0 0 136.194 1.932 10 30 ADEERN CCSc1ccc(C#N)cc1NN 306932238 573822402 /nfs/dbraw/zinc/82/24/02/573822402.db2.gz DJRBICSEWZXMMX-UHFFFAOYSA-N 0 0 193.275 1.956 10 30 ADEERN C[C@@H]1C2=C(NCCCC2)C(=O)[C@@H]1C 100783322 573822412 /nfs/dbraw/zinc/82/24/12/573822412.db2.gz BLYRSJVTGQJCQI-JGVFFNPUSA-N 0 0 179.263 1.869 10 30 endogenous,in-man ADEERN Cc1nc([C@@H]2CC[C@@H](C#N)N2)oc1C 259622565 573822447 /nfs/dbraw/zinc/82/24/47/573822447.db2.gz HIFYDCPQCQQNOD-IUCAKERBSA-N 0 0 191.234 1.608 10 30 ADEERN C[C@@]12C=CC(=O)[C@H]1CC2 238523449 573822464 /nfs/dbraw/zinc/82/24/64/573822464.db2.gz GHGMOAIKVQJOCB-HTRCEHHLSA-N 0 0 122.167 1.542 10 30 ADEERN Cc1cc(OCC(F)F)c(C#N)cn1 306937910 573822473 /nfs/dbraw/zinc/82/24/73/573822473.db2.gz GDKAPJMETGVAPD-UHFFFAOYSA-N 0 0 198.172 1.906 10 30 ADEERN COC[C@H](C)C[C@@H](C)C=O 125183298 573822482 /nfs/dbraw/zinc/82/24/82/573822482.db2.gz VGBWCKZTZLWHRJ-HTQZYQBOSA-N 0 0 144.214 1.494 10 30 ADEERN Cc1c(C#N)cnc(CO)c1C(F)F 238523015 573822493 /nfs/dbraw/zinc/82/24/93/573822493.db2.gz UGZLMYYDAGCYHC-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN C=C[C@]1(O)CC[C@]2(C)C(=O)C=C[C@@H]21 238524039 573822512 /nfs/dbraw/zinc/82/25/12/573822512.db2.gz DBSMUCQPJUYBNJ-LSJOCFKGSA-N 0 0 178.231 1.459 10 30 ADEERN Cc1nc([C@H]2CC[C@@H](C#N)N2)oc1C 259622561 573822521 /nfs/dbraw/zinc/82/25/21/573822521.db2.gz HIFYDCPQCQQNOD-DTWKUNHWSA-N 0 0 191.234 1.608 10 30 ADEERN C=C[C@H](C=O)NC(=O)OC(C)(C)C 238140122 573822623 /nfs/dbraw/zinc/82/26/23/573822623.db2.gz CEYSJJOPVPTKIE-SSDOTTSWSA-N 0 0 185.223 1.265 10 30 ADEERN CNC(=O)NC1(C#N)CCC(C)CC1 125182472 573822625 /nfs/dbraw/zinc/82/26/25/573822625.db2.gz LAKDWZZJECVJFM-UHFFFAOYSA-N 0 0 195.266 1.388 10 30 ADEERN C=C(C)[C@H](O)C1=CCCCO1 238140209 573822660 /nfs/dbraw/zinc/82/26/60/573822660.db2.gz AOJWHEQLBVFBBB-VIFPVBQESA-N 0 0 154.209 1.618 10 30 ADEERN CCN(c1ccnc(C#N)n1)C1CC1 306323500 573822680 /nfs/dbraw/zinc/82/26/80/573822680.db2.gz ORETWMQSMIYTIE-UHFFFAOYSA-N 0 0 188.234 1.337 10 30 ADEERN C#C[C@@H](O)c1c(C)nn(C)c1Cl 87198338 573822701 /nfs/dbraw/zinc/82/27/01/573822701.db2.gz YBNXBSROMXYPHZ-ZCFIWIBFSA-N 0 0 184.626 1.049 10 30 ADEERN C#CCNCc1noc(CCCC)n1 308753890 573822711 /nfs/dbraw/zinc/82/27/11/573822711.db2.gz VMNVOIBOBQKCLZ-UHFFFAOYSA-N 0 0 193.250 1.135 10 30 ADEERN CC[C@@H](C#N)c1cnc(COC)cn1 259622699 573822717 /nfs/dbraw/zinc/82/27/17/573822717.db2.gz HJQOEIAXRQAXRR-QMMMGPOBSA-N 0 0 191.234 1.640 10 30 ADEERN C[C@H](Nc1cnccc1C#N)[C@@H](C)O 306931280 573822724 /nfs/dbraw/zinc/82/27/24/573822724.db2.gz DMVCQPMIICEGER-JGVFFNPUSA-N 0 0 191.234 1.134 10 30 ADEERN Nc1cc(CS)ns1 257883160 573822726 /nfs/dbraw/zinc/82/27/26/573822726.db2.gz HQAIUEXZEXRLQU-UHFFFAOYSA-N 0 0 146.240 1.155 10 30 ADEERN Cc1nc(Cl)c(C=O)cc1C#N 238530601 573822775 /nfs/dbraw/zinc/82/27/75/573822775.db2.gz NIQAZNLKFOPAOU-UHFFFAOYSA-N 0 0 180.594 1.728 10 30 ADEERN CC[C@@H](C)[C@H](C#N)NCC1CC1 41050163 573822802 /nfs/dbraw/zinc/82/28/02/573822802.db2.gz IHQMUTSVHAPFGH-SCZZXKLOSA-N 0 0 166.268 1.924 10 30 ADEERN C=C[C@@H]1C[C@H](O)C[C@@H]1CC(C)=O 238130564 573822809 /nfs/dbraw/zinc/82/28/09/573822809.db2.gz CRRVVMAYCNSLJZ-UTLUCORTSA-N 0 0 168.236 1.539 10 30 ADEERN CC[C@H](C)[C@H](C#N)NCC1CC1 41050164 573822813 /nfs/dbraw/zinc/82/28/13/573822813.db2.gz IHQMUTSVHAPFGH-WPRPVWTQSA-N 0 0 166.268 1.924 10 30 ADEERN CC(=O)C[C@H]1CC[C@H](C=O)C1 238130279 573822914 /nfs/dbraw/zinc/82/29/14/573822914.db2.gz OHSGPFNZSCSUBS-BDAKNGLRSA-N 0 0 154.209 1.581 10 30 ADEERN C=C[C@@]1(C)CC[C@@H]([C@@H](C)C=O)O1 100776368 573822917 /nfs/dbraw/zinc/82/29/17/573822917.db2.gz YPZQHCLBLRWNMJ-GUBZILKMSA-N 0 0 168.236 1.945 10 30 endogenous,in-man ADEERN CO[C@H](C=O)Cc1ccc(O)cc1 257883353 573822921 /nfs/dbraw/zinc/82/29/21/573822921.db2.gz MKTFDCLGDQDJIM-JTQLQIEISA-N 0 0 180.203 1.149 10 30 ADEERN C=C[C@]12CCCC[C@@H]1NC(=O)O2 238129710 573822956 /nfs/dbraw/zinc/82/29/56/573822956.db2.gz ONKWZZSONHJLAP-CBAPKCEASA-N 0 0 167.208 1.594 10 30 ADEERN C=C(C)[C@H](O)C(=O)c1ccccc1 238139825 573822971 /nfs/dbraw/zinc/82/29/71/573822971.db2.gz WYZCSAAUPJMKQX-JTQLQIEISA-N 0 0 176.215 1.806 10 30 ADEERN C=CC[C@@H](C)[N@@H+]1CCC[C@@H]1C(=O)[O-] 715021439 573823009 /nfs/dbraw/zinc/82/30/09/573823009.db2.gz GAKAVNZDGFUVRC-RKDXNWHRSA-N 0 0 183.251 1.500 10 30 ADEERN CCC(CC)[C@H](C#N)N1CCOCC1 41049900 573823020 /nfs/dbraw/zinc/82/30/20/573823020.db2.gz KCUNMDJBEAVWHL-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN C[C@@H]1C(=O)C2=C(CCCCN2)[C@@H]1C 100783318 573823026 /nfs/dbraw/zinc/82/30/26/573823026.db2.gz BLYRSJVTGQJCQI-SFYZADRCSA-N 0 0 179.263 1.869 10 30 endogenous,in-man ADEERN CC(CCC1CC1)=NNCCCO 393592771 573823035 /nfs/dbraw/zinc/82/30/35/573823035.db2.gz YAXMQIPEICEWIF-UHFFFAOYSA-N 0 0 184.283 1.525 10 30 ADEERN C=C[C@@H]1C[C@@H](O)C[C@@H]1CC(C)=O 238130913 573823050 /nfs/dbraw/zinc/82/30/50/573823050.db2.gz CRRVVMAYCNSLJZ-KXUCPTDWSA-N 0 0 168.236 1.539 10 30 ADEERN C=CC(C)(C)C[C@H]1CC(=O)N1 238129272 573823059 /nfs/dbraw/zinc/82/30/59/573823059.db2.gz XWBIMPYRDDJAAJ-SSDOTTSWSA-N 0 0 153.225 1.477 10 30 ADEERN CC(=O)C[C@H]1C[C@@H](C=O)C1(C)C 238130495 573823073 /nfs/dbraw/zinc/82/30/73/573823073.db2.gz OASRTMPCLWHRKR-IUCAKERBSA-N 0 0 168.236 1.827 10 30 ADEERN CCCc1ccc(NCCC#N)nn1 259203805 573823077 /nfs/dbraw/zinc/82/30/77/573823077.db2.gz IJFOYZWANKYAGI-UHFFFAOYSA-N 0 0 190.250 1.755 10 30 ADEERN C=CC[C@@H](C)[NH2+]C1(C(=O)[O-])CC1 715021448 573823115 /nfs/dbraw/zinc/82/31/15/573823115.db2.gz GCQBOCSRPZOJKW-SSDOTTSWSA-N 0 0 169.224 1.158 10 30 ADEERN C=C[C@H](O)[C@H](C=O)C(C)(C)C 238130594 573823154 /nfs/dbraw/zinc/82/31/54/573823154.db2.gz BLRUEXFEQVLWNH-YUMQZZPRSA-N 0 0 156.225 1.395 10 30 ADEERN C=C(CC=O)c1cccnc1 258149126 573823176 /nfs/dbraw/zinc/82/31/76/573823176.db2.gz KFOPLHWNUYWTLW-UHFFFAOYSA-N 0 0 147.177 1.684 10 30 ADEERN Cn1c(CC#N)cc2ncccc21 259572176 573823187 /nfs/dbraw/zinc/82/31/87/573823187.db2.gz DFYGWOHNHTWPQT-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN C=CC[C@H](O)C(=O)C(C)(C)C 238130718 573823192 /nfs/dbraw/zinc/82/31/92/573823192.db2.gz XTZGKNWJPPLVSI-ZETCQYMHSA-N 0 0 156.225 1.539 10 30 ADEERN CCCNN=C1C[C@H]2OCCC[C@H]12 308444462 573825065 /nfs/dbraw/zinc/82/50/65/573825065.db2.gz ASFXRNBWDDPLRX-PSASIEDQSA-N 0 0 182.267 1.541 10 30 ADEERN C/C=C\[C@H](O)[C@H](C#CCC)OCOC 308444488 573825078 /nfs/dbraw/zinc/82/50/78/573825078.db2.gz ADLWQIIJOUGVNS-MGVUPCTHSA-N 0 0 198.262 1.326 10 30 ADEERN O=CC(F)(F)C[C@@H]1CCCCO1 257884748 573824333 /nfs/dbraw/zinc/82/43/33/573824333.db2.gz MLMMNSXPTGFHKS-ZETCQYMHSA-N 0 0 178.178 1.780 10 30 ADEERN CN1CC(Nc2ccccc2C#N)C1 306939494 573824352 /nfs/dbraw/zinc/82/43/52/573824352.db2.gz GWMOOUMOSCDIAA-UHFFFAOYSA-N 0 0 187.246 1.284 10 30 ADEERN C=C(C)[C@H](O)C/C=C(/C)CO 238140046 573824357 /nfs/dbraw/zinc/82/43/57/573824357.db2.gz JFWBSTVUYWIJBL-USYJTPIQSA-N 0 0 156.225 1.252 10 30 ADEERN C[C@]12CC[C@H](O)C1=CC(=O)C2 238525833 573824367 /nfs/dbraw/zinc/82/43/67/573824367.db2.gz IJLSWRBITQOELR-DTWKUNHWSA-N 0 0 152.193 1.047 10 30 ADEERN C=C[C@]12OCC[C@@H]1C[C@@H]2C=O 238130379 573824425 /nfs/dbraw/zinc/82/44/25/573824425.db2.gz GSHILGJUTAGOAC-HLTSFMKQSA-N 0 0 152.193 1.167 10 30 ADEERN Cc1c(N)cnc(CC#N)c1C(F)F 238526116 573824428 /nfs/dbraw/zinc/82/44/28/573824428.db2.gz LVIXFJRGZSJPHI-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN Cc1nc2c(CC#N)c[nH]c2c(=O)[nH]1 238526252 573824440 /nfs/dbraw/zinc/82/44/40/573824440.db2.gz VKCLWUSVYBXWFI-UHFFFAOYSA-N 0 0 188.190 1.038 10 30 ADEERN C#C[C@@H](O)C1=C(C=C(C)C)COCC1 238139887 573824442 /nfs/dbraw/zinc/82/44/42/573824442.db2.gz DXCVIBWRARXTHM-GFCCVEGCSA-N 0 0 192.258 1.664 10 30 ADEERN CSc1cnn(CCC#N)c1N 87196132 573824471 /nfs/dbraw/zinc/82/44/71/573824471.db2.gz QTRGGYLWYREJCO-UHFFFAOYSA-N 0 0 182.252 1.101 10 30 ADEERN CC(=O)OC(C)(C)C#C/C=C(/C)CO 238131356 573824524 /nfs/dbraw/zinc/82/45/24/573824524.db2.gz LCVARDVPFKJOOY-TWGQIWQCSA-N 0 0 196.246 1.270 10 30 ADEERN C[C@]1(C#N)[C@@H]2CC[C@@]1(C)C(=O)C2=O 238524542 573824615 /nfs/dbraw/zinc/82/46/15/573824615.db2.gz NKYVLKNXVJGIBW-UASFKTIASA-N 0 0 177.203 1.084 10 30 ADEERN C=C[C@@]12CCC(=O)C=C1NC(=O)CC2 238129458 573824669 /nfs/dbraw/zinc/82/46/69/573824669.db2.gz AGAWEHTWSLEMJU-NSHDSACASA-N 0 0 191.230 1.316 10 30 ADEERN C=C[C@]12C=C[C@H](CC(=O)C1)O2 238129310 573824695 /nfs/dbraw/zinc/82/46/95/573824695.db2.gz BQORZWRXGRYSPB-BDAKNGLRSA-N 0 0 150.177 1.229 10 30 ADEERN CCCC[C@@H](C#N)N1CCOCC1 41053502 573824711 /nfs/dbraw/zinc/82/47/11/573824711.db2.gz JVKLRZRWYPBMQS-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN N#C[C@@H]1C[C@@H](c2nccs2)CCN1 259622797 573824742 /nfs/dbraw/zinc/82/47/42/573824742.db2.gz HLHIUJYACYBSPQ-YUMQZZPRSA-N 0 0 193.275 1.502 10 30 ADEERN C[C@@H](CC#N)N(C)c1cccnc1N 122804983 573824746 /nfs/dbraw/zinc/82/47/46/573824746.db2.gz RRBRFXMAWZKYOX-QMMMGPOBSA-N 0 0 190.250 1.402 10 30 ADEERN CN(C)C=[NH+]c1ncccc1C(=O)[O-] 308445374 573824752 /nfs/dbraw/zinc/82/47/52/573824752.db2.gz KXVWTMFHGPEHST-UHFFFAOYSA-N 0 0 193.206 1.001 10 30 ADEERN C=C(C)[C@@H]1CC(=O)[C@H]2O[C@@]2(C)C1 238130945 573824775 /nfs/dbraw/zinc/82/47/75/573824775.db2.gz XCYKBRRYGMXIAG-QNSHHTMESA-N 0 0 166.220 1.699 10 30 ADEERN Cc1cc(C(N)=S)ccc1C#N 238524595 573824812 /nfs/dbraw/zinc/82/48/12/573824812.db2.gz HYDFUYVMXFVTTG-UHFFFAOYSA-N 0 0 176.244 1.501 10 30 ADEERN C[C@]12CC[C@H](CC1=O)[C@@]2(C)C#N 238525253 573824828 /nfs/dbraw/zinc/82/48/28/573824828.db2.gz YOXPUJYLYXHBKA-FKTZTGRPSA-N 0 0 163.220 1.905 10 30 ADEERN C=C(C)[C@@H]1SCC1=O 238130372 573824861 /nfs/dbraw/zinc/82/48/61/573824861.db2.gz GUGCHBBNMXSVPO-LURJTMIESA-N 0 0 128.196 1.247 10 30 ADEERN C#CCc1c(Cl)ncnc1Cl 238525801 573824905 /nfs/dbraw/zinc/82/49/05/573824905.db2.gz CXMCNXGDUTZEJN-UHFFFAOYSA-N 0 0 187.029 1.959 10 30 ADEERN Cc1ccc([C@@H]2O[C@]2(C#N)CN)cc1 238525173 573824938 /nfs/dbraw/zinc/82/49/38/573824938.db2.gz GGCABDYONIPPCT-QWRGUYRKSA-N 0 0 188.230 1.287 10 30 ADEERN C=C[C@@H](O)[C@H](C=O)C(C)(C)C 238130621 573824962 /nfs/dbraw/zinc/82/49/62/573824962.db2.gz BLRUEXFEQVLWNH-JGVFFNPUSA-N 0 0 156.225 1.395 10 30 ADEERN CC(=O)C[C@H]1C[C@H](C=O)C1(C)C 238130858 573824974 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ZVTAFTUDRQJMMH-UHFFFAOYSA-N 0 0 141.199 1.153 10 30 ADEERN C=C1C(=C)C(=O)C1=C 238140460 573834679 /nfs/dbraw/zinc/83/46/79/573834679.db2.gz DIBPEZYYKICENG-UHFFFAOYSA-N 0 0 106.124 1.238 10 30 ADEERN C=CC[C@H](CO)Nc1nccc(C)n1 308762128 573834705 /nfs/dbraw/zinc/83/47/05/573834705.db2.gz YMKZTSSFRBKWKG-SECBINFHSA-N 0 0 193.250 1.134 10 30 ADEERN C[C@H](C#N)NC[C@@H](O)c1ccccc1 43514860 573834757 /nfs/dbraw/zinc/83/47/57/573834757.db2.gz MSVQQYWGYVAMQH-MWLCHTKSSA-N 0 0 190.246 1.222 10 30 ADEERN C=C(C)[C@]12C[C@H]1CCC2=O 238154913 573834765 /nfs/dbraw/zinc/83/47/65/573834765.db2.gz JIHQUIVRMCDVTL-VXNVDRBHSA-N 0 0 136.194 1.932 10 30 ADEERN CC[C@@H](C#N)NCc1cnc(C)s1 43540865 573834783 /nfs/dbraw/zinc/83/47/83/573834783.db2.gz RMTJILZFDNXQCP-QMMMGPOBSA-N 0 0 195.291 1.843 10 30 ADEERN C[C@H](C#N)NCCc1cccc(F)c1 43514924 573834804 /nfs/dbraw/zinc/83/48/04/573834804.db2.gz NBLHCWSBJDGZID-SECBINFHSA-N 0 0 192.237 1.870 10 30 ADEERN C#CCCC#CC(=O)NCC(C)C 238155636 573834811 /nfs/dbraw/zinc/83/48/11/573834811.db2.gz AQGHLCJBECXHFS-UHFFFAOYSA-N 0 0 177.247 1.175 10 30 ADEERN CC[C@H](C#N)N[C@H](C[NH+](C)C)C(C)C 43541142 573834825 /nfs/dbraw/zinc/83/48/25/573834825.db2.gz HOIYIMZEVLJSRP-GHMZBOCLSA-N 0 0 197.326 1.464 10 30 ADEERN CC(C)[C@H](CO)CCC#N 238154751 573834828 /nfs/dbraw/zinc/83/48/28/573834828.db2.gz XQXSGIUCWZACIQ-QMMMGPOBSA-N 0 0 141.214 1.555 10 30 ADEERN O=CCN1Cc2ccccc2C1 101027675 573834830 /nfs/dbraw/zinc/83/48/30/573834830.db2.gz AHJQGNVGEJUUFO-UHFFFAOYSA-N 0 0 161.204 1.201 10 30 ADEERN C=CC[C@@H](CO)Nc1nccc(C)n1 308762129 573834866 /nfs/dbraw/zinc/83/48/66/573834866.db2.gz YMKZTSSFRBKWKG-VIFPVBQESA-N 0 0 193.250 1.134 10 30 ADEERN CC(C)(C#N)C(C)(C)C=O 238155789 573834969 /nfs/dbraw/zinc/83/49/69/573834969.db2.gz ITXVILCYZFKACZ-UHFFFAOYSA-N 0 0 139.198 1.761 10 30 ADEERN CCC(=CC(=O)c1ncnn1C)CC 308448751 573834995 /nfs/dbraw/zinc/83/49/95/573834995.db2.gz BOWVCXOEUSOIIY-UHFFFAOYSA-N 0 0 193.250 1.744 10 30 ADEERN CC(C)N(CCC(=O)[O-])[C@@H](C)C#N 43518208 573835000 /nfs/dbraw/zinc/83/50/00/573835000.db2.gz ISNXEFOTRGEBBC-QMMMGPOBSA-N 0 0 184.239 1.084 10 30 ADEERN CC[C@H](C#N)NCC[NH+]1CCCCC1 43541525 573835230 /nfs/dbraw/zinc/83/52/30/573835230.db2.gz YCONQTNYHCVJRU-LLVKDONJSA-N 0 0 195.310 1.364 10 30 ADEERN CC(C)(C)C1=C[C@@]2(CO2)C(=O)C=C1 238141203 573835045 /nfs/dbraw/zinc/83/50/45/573835045.db2.gz JBSFPSRKVQDFEQ-LLVKDONJSA-N 0 0 178.231 1.867 10 30 ADEERN Cc1cccc(NC(=O)C#N)c1 238532577 573835051 /nfs/dbraw/zinc/83/50/51/573835051.db2.gz JUIWJQHQXUTXBY-UHFFFAOYSA-N 0 0 160.176 1.457 10 30 ADEERN O=CC/C=C\[C@H]1CCOC1 258151774 573835115 /nfs/dbraw/zinc/83/51/15/573835115.db2.gz KLFZYBGBRZLIQS-CJKINAQCSA-N 0 0 140.182 1.168 10 30 ADEERN CC[C@@H](C#N)N[C@H](C)Cn1cccn1 43540937 573835118 /nfs/dbraw/zinc/83/51/18/573835118.db2.gz KBXWFCHPEHTFEZ-ZJUUUORDSA-N 0 0 192.266 1.163 10 30 ADEERN Cc1cc(C#N)c2[nH]ccc(=O)c2c1 238534391 573838476 /nfs/dbraw/zinc/83/84/76/573838476.db2.gz NFYUTRXYEHGADU-UHFFFAOYSA-N 0 0 184.198 1.708 10 30 ADEERN CC[C@H](C#N)NCc1ccco1 43539427 573838477 /nfs/dbraw/zinc/83/84/77/573838477.db2.gz MUORUNMGJYPUJQ-MRVPVSSYSA-N 0 0 164.208 1.671 10 30 ADEERN CC[C@@H](C#N)NCCc1cccnc1 43540322 573838489 /nfs/dbraw/zinc/83/84/89/573838489.db2.gz IHGALTYDMFOLLP-NSHDSACASA-N 0 0 189.262 1.516 10 30 ADEERN Cc1c[nH]c(=O)cc1CC#N 238534721 573838503 /nfs/dbraw/zinc/83/85/03/573838503.db2.gz UONHXFMGKIAOQI-UHFFFAOYSA-N 0 0 148.165 1.162 10 30 ADEERN Cc1cc(C#N)c2c(c1)C(=O)CC2 238533769 573838520 /nfs/dbraw/zinc/83/85/20/573838520.db2.gz IASISXRZKVJMGB-UHFFFAOYSA-N 0 0 171.199 1.996 10 30 ADEERN C=C[C@H](O)CNc1cccc(C)c1 238534294 573838571 /nfs/dbraw/zinc/83/85/71/573838571.db2.gz WCEJPEJUTRJNNW-NSHDSACASA-N 0 0 177.247 1.954 10 30 ADEERN CC(C)(C=O)[C@H](O)c1ccco1 238156968 573838601 /nfs/dbraw/zinc/83/86/01/573838601.db2.gz GZAMXBADAPMMTM-MRVPVSSYSA-N 0 0 168.192 1.538 10 30 ADEERN CC=CC(=O)C=CC 100955811 573838623 /nfs/dbraw/zinc/83/86/23/573838623.db2.gz HTFIIJWSUHAMIQ-GQCTYLIASA-N 0 0 110.156 1.708 10 30 ADEERN C[C@H](O)Cc1cccc(CC#N)c1 259573938 573838633 /nfs/dbraw/zinc/83/86/33/573838633.db2.gz WNGOIQJRVKHNDD-VIFPVBQESA-N 0 0 175.231 1.676 10 30 ADEERN CC(C)(C=O)[C@@H]1CCC[C@H]1C=O 238156664 573838651 /nfs/dbraw/zinc/83/86/51/573838651.db2.gz ZACSZMJMZRHPCG-DTWKUNHWSA-N 0 0 168.236 1.827 10 30 ADEERN N#C[C@@H]1CC12CCOCC2 84306719 573838655 /nfs/dbraw/zinc/83/86/55/573838655.db2.gz YZPYOWHPQWEOED-ZETCQYMHSA-N 0 0 137.182 1.327 10 30 ADEERN C[C@@H]1CCC[C@H]([C@H](N)C#N)C1 84343598 573838656 /nfs/dbraw/zinc/83/86/56/573838656.db2.gz FLZVYFHOIYUXNR-HRDYMLBCSA-N 0 0 152.241 1.664 10 30 ADEERN N#CCc1cc(C(F)F)cnc1C#N 238534317 573838666 /nfs/dbraw/zinc/83/86/66/573838666.db2.gz ADUJUPZFHMRUBD-UHFFFAOYSA-N 0 0 193.156 1.957 10 30 ADEERN CC(=O)C(CO)=NNc1ccccc1 308448465 573838669 /nfs/dbraw/zinc/83/86/69/573838669.db2.gz ORZOWIZGYYIVHS-UHFFFAOYSA-N 0 0 192.218 1.036 10 30 ADEERN N#CCN1CCc2ccc(N)cc2C1 87231172 573838676 /nfs/dbraw/zinc/83/86/76/573838676.db2.gz HHUQMJFUUGMBIO-UHFFFAOYSA-N 0 0 187.246 1.150 10 30 ADEERN CC[C@H](C#N)NCCc1ccccn1 43539243 573838689 /nfs/dbraw/zinc/83/86/89/573838689.db2.gz YYUZEIRCDGDNDJ-SNVBAGLBSA-N 0 0 189.262 1.516 10 30 ADEERN C=C(C)c1ccc(CO)cc1O 238157786 573838695 /nfs/dbraw/zinc/83/86/95/573838695.db2.gz NZFWNEZEYJWZLC-UHFFFAOYSA-N 0 0 164.204 1.918 10 30 ADEERN CC(C)(C)[C@@H]1OCC[C@](C)(C=O)O1 238159068 573838714 /nfs/dbraw/zinc/83/87/14/573838714.db2.gz MFULDHBMGRRDPP-PSASIEDQSA-N 0 0 186.251 1.753 10 30 ADEERN Cc1c[nH]c(=O)c([C@@H](N)CC#N)c1 238534551 573838716 /nfs/dbraw/zinc/83/87/16/573838716.db2.gz BIMDUUJDZRIWCC-QMMMGPOBSA-N 0 0 177.207 1.009 10 30 ADEERN C=CC=C(OCC)C(=O)C(=O)CCC 223586027 573838766 /nfs/dbraw/zinc/83/87/66/573838766.db2.gz ZTCAEXDDBPQPHA-HLIYFRFYSA-N 0 0 196.246 1.599 10 30 ADEERN C#CCN[C@H](C#N)[C@H]1CCC[C@H](C)C1 84343954 573838811 /nfs/dbraw/zinc/83/88/11/573838811.db2.gz JRRSXSQHPSKUOI-SDDRHHMPSA-N 0 0 190.290 1.928 10 30 ADEERN CC(C)(C=O)[C@@H](O)c1ccco1 238156574 573838859 /nfs/dbraw/zinc/83/88/59/573838859.db2.gz GZAMXBADAPMMTM-QMMMGPOBSA-N 0 0 168.192 1.538 10 30 ADEERN C#CCN[C@H](C#N)[C@H]1CCC[C@@H](C)C1 84343949 573838877 /nfs/dbraw/zinc/83/88/77/573838877.db2.gz JRRSXSQHPSKUOI-GRYCIOLGSA-N 0 0 190.290 1.928 10 30 ADEERN CCCNN=C(C)c1cnccn1 308449257 573838906 /nfs/dbraw/zinc/83/89/06/573838906.db2.gz CLMODJWYMWGGSJ-UHFFFAOYSA-N 0 0 178.239 1.200 10 30 ADEERN CC=CC(=O)Cc1cc(C)nn1CC 308448162 573838961 /nfs/dbraw/zinc/83/89/61/573838961.db2.gz QIJYRKAYXCDXFP-XQRVVYSFSA-N 0 0 192.262 1.899 10 30 ADEERN Cc1cccc2[nH]cc([C@@H](N)C#N)c12 259623020 573838983 /nfs/dbraw/zinc/83/89/83/573838983.db2.gz GZIOMERNVBBTPT-VIFPVBQESA-N 0 0 185.230 2.000 10 30 ADEERN C=C(C)c1cccc(=O)c(N)c1 238158356 573839016 /nfs/dbraw/zinc/83/90/16/573839016.db2.gz UAZVJQPSJTVQRL-UHFFFAOYSA-N 0 0 161.204 1.662 10 30 ADEERN CC[C@@H](C#N)NCc1ccnc(C)n1 43540630 573839031 /nfs/dbraw/zinc/83/90/31/573839031.db2.gz MKBSMJBJHBZCAW-VIFPVBQESA-N 0 0 190.250 1.177 10 30 ADEERN C[C@]1(C[C@H]2CCCO2)CC[C@H](C=O)O1 689858817 573839048 /nfs/dbraw/zinc/83/90/48/573839048.db2.gz ZYAWWEPGNDZYRZ-GMTAPVOTSA-N 0 0 198.262 1.692 10 30 ADEERN CCCNN=C(C)C[C@H]1CCCO1 308448068 573839192 /nfs/dbraw/zinc/83/91/92/573839192.db2.gz CCMDALFFIKJWHK-SNVBAGLBSA-N 0 0 184.283 1.931 10 30 ADEERN CC(C)(C=O)[C@H]1CC[C@H]2COC(=O)N21 238157103 573839211 /nfs/dbraw/zinc/83/92/11/573839211.db2.gz ALTWNCGARQPWKH-JGVFFNPUSA-N 0 0 197.234 1.195 10 30 ADEERN CC[C@@H](C#N)NCc1ccco1 43539426 573839223 /nfs/dbraw/zinc/83/92/23/573839223.db2.gz MUORUNMGJYPUJQ-QMMMGPOBSA-N 0 0 164.208 1.671 10 30 ADEERN CC[C@H](C#N)NCCc1ccncc1 43540333 573839895 /nfs/dbraw/zinc/83/98/95/573839895.db2.gz DZZTYHHKRJQSNN-LLVKDONJSA-N 0 0 189.262 1.516 10 30 ADEERN CC(=O)c1ncc(CC#N)s1 238158283 573840572 /nfs/dbraw/zinc/84/05/72/573840572.db2.gz XIEXHSDGQWMIFS-UHFFFAOYSA-N 0 0 166.205 1.412 10 30 ADEERN CC[C@@H](C#N)NCc1cccc(C#N)c1 43540398 573841644 /nfs/dbraw/zinc/84/16/44/573841644.db2.gz GVQYUDUKMIHWLA-LBPRGKRZSA-N 0 0 199.257 1.950 10 30 ADEERN O=C[C@H]1COc2ccc(O)cc21 258150483 573841654 /nfs/dbraw/zinc/84/16/54/573841654.db2.gz RAHHUMOJVJEZGL-LURJTMIESA-N 0 0 164.160 1.067 10 30 ADEERN C=CCN(CC)C(=O)c1cnns1 308450486 573841659 /nfs/dbraw/zinc/84/16/59/573841659.db2.gz DFEICFNZZAWQLN-UHFFFAOYSA-N 0 0 197.263 1.186 10 30 ADEERN C[C@]1(C[C@@H]2CCCO2)CC[C@H](C=O)O1 689858818 573839923 /nfs/dbraw/zinc/83/99/23/573839923.db2.gz ZYAWWEPGNDZYRZ-HBNTYKKESA-N 0 0 198.262 1.692 10 30 ADEERN COc1cc(C)c(C)cc1[C@@H](N)C=O 259210367 573839927 /nfs/dbraw/zinc/83/99/27/573839927.db2.gz GLSKVGNBVDIWOZ-JTQLQIEISA-N 0 0 193.246 1.511 10 30 ADEERN CCC(C#N)C(=O)[C@]1(C)CCCO1 87230209 573839954 /nfs/dbraw/zinc/83/99/54/573839954.db2.gz RXYDPDQTZQLJJX-SCZZXKLOSA-N 0 0 181.235 1.674 10 30 ADEERN N#Cc1cc(Cl)cn2ccnc12 238533948 573839973 /nfs/dbraw/zinc/83/99/73/573839973.db2.gz MJOTYLWDFFLMNG-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN C#CCC(C)(C)CC#CCO 238158309 573839974 /nfs/dbraw/zinc/83/99/74/573839974.db2.gz RBUFFYNABBVTLW-UHFFFAOYSA-N 0 0 150.221 1.422 10 30 ADEERN N#Cc1cc(Cl)cn2cncc12 238533811 573839990 /nfs/dbraw/zinc/83/99/90/573839990.db2.gz ZIFBXQDPEHKBAT-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN CC(=O)c1nc(CC#N)cs1 238156983 573840009 /nfs/dbraw/zinc/84/00/09/573840009.db2.gz SUJFLVXMSKMMAP-UHFFFAOYSA-N 0 0 166.205 1.412 10 30 ADEERN O=C[C@@H]1COc2ccc(O)cc21 258150486 573840021 /nfs/dbraw/zinc/84/00/21/573840021.db2.gz RAHHUMOJVJEZGL-ZCFIWIBFSA-N 0 0 164.160 1.067 10 30 ADEERN CC(C)(C=O)[C@@H]1CCC(=O)C1 238156608 573840102 /nfs/dbraw/zinc/84/01/02/573840102.db2.gz UFXLFIFHFBQRFG-SSDOTTSWSA-N 0 0 154.209 1.581 10 30 ADEERN N#Cc1cc(C=O)c(C(F)F)cn1 238535537 573840114 /nfs/dbraw/zinc/84/01/14/573840114.db2.gz IHVHLGLVKIHNTR-UHFFFAOYSA-N 0 0 182.129 1.703 10 30 ADEERN CC(C)[C@H](C#N)C(=O)[C@]1(C)CCCO1 87230213 573840131 /nfs/dbraw/zinc/84/01/31/573840131.db2.gz KBVIFFWUYZDISU-ONGXEEELSA-N 0 0 195.262 1.920 10 30 ADEERN Cc1c[nH]c(=O)c(CC#N)c1 238533795 573840205 /nfs/dbraw/zinc/84/02/05/573840205.db2.gz WFDUVRGOXOLCIN-UHFFFAOYSA-N 0 0 148.165 1.162 10 30 ADEERN CC[C@@H](C#N)NCCC(C)C 43539204 573840215 /nfs/dbraw/zinc/84/02/15/573840215.db2.gz RFYPTCCVVBOSTK-VIFPVBQESA-N 0 0 154.257 1.924 10 30 ADEERN Cc1cc(C#N)c2c(n1)NCC2 238533850 573840253 /nfs/dbraw/zinc/84/02/53/573840253.db2.gz FUIGXLQPTVICAW-UHFFFAOYSA-N 0 0 159.192 1.230 10 30 ADEERN CN[C@H](C#N)[C@@H]1CCC[C@H](C)C1 84343642 573840273 /nfs/dbraw/zinc/84/02/73/573840273.db2.gz UDGDIHDLOUMYFQ-IVZWLZJFSA-N 0 0 166.268 1.924 10 30 ADEERN C=C[C@@](C)(CO)C/C=C/C(=O)OCC 215428412 573843949 /nfs/dbraw/zinc/84/39/49/573843949.db2.gz XQAWCEIOMSIEFS-XUIVZRPNSA-N 0 0 198.262 1.680 10 30 ADEERN C=C(C)CN[C@H](CC)c1noc(C)n1 308760784 573840359 /nfs/dbraw/zinc/84/03/59/573840359.db2.gz XXCUDBFWZMYFJW-SECBINFHSA-N 0 0 195.266 1.995 10 30 ADEERN C[C@]1(C[C@H]2CCCO2)CC[C@@H](C=O)O1 689858819 573840377 /nfs/dbraw/zinc/84/03/77/573840377.db2.gz ZYAWWEPGNDZYRZ-OUAUKWLOSA-N 0 0 198.262 1.692 10 30 ADEERN Cc1cccc(NCC#N)c1N 238533939 573840385 /nfs/dbraw/zinc/84/03/85/573840385.db2.gz KHENMALSGGTELF-UHFFFAOYSA-N 0 0 161.208 1.513 10 30 ADEERN CC[C@H](C#N)NCCC(C)C 43539205 573840413 /nfs/dbraw/zinc/84/04/13/573840413.db2.gz RFYPTCCVVBOSTK-SECBINFHSA-N 0 0 154.257 1.924 10 30 ADEERN CC[C@H](C#N)NCc1cccc(C#N)c1 43540399 573840458 /nfs/dbraw/zinc/84/04/58/573840458.db2.gz GVQYUDUKMIHWLA-GFCCVEGCSA-N 0 0 199.257 1.950 10 30 ADEERN Cc1cc(C#N)c2c(c1)C(=O)CCN2 238533936 573840549 /nfs/dbraw/zinc/84/05/49/573840549.db2.gz NUYKIQGKZPXQKJ-UHFFFAOYSA-N 0 0 186.214 1.865 10 30 ADEERN C=C(C)c1cnccc1C=O 238159837 573843998 /nfs/dbraw/zinc/84/39/98/573843998.db2.gz OYZAAGBWAWRNOI-UHFFFAOYSA-N 0 0 147.177 1.927 10 30 ADEERN CCCCS(=O)(=O)[C@@H](C#N)CC 43557856 573844021 /nfs/dbraw/zinc/84/40/21/573844021.db2.gz KGVCLIVVKHXRRX-MRVPVSSYSA-N 0 0 189.280 1.503 10 30 ADEERN CC[C@@H](C#N)N(CC)CCOC 43556608 573844045 /nfs/dbraw/zinc/84/40/45/573844045.db2.gz XYFADGQBHSSRFC-VIFPVBQESA-N 0 0 170.256 1.257 10 30 ADEERN CC[C@@H](C#N)SCCC(=O)OC 43557668 573844071 /nfs/dbraw/zinc/84/40/71/573844071.db2.gz FTBOSDJEGKOCHW-ZETCQYMHSA-N 0 0 187.264 1.585 10 30 ADEERN CC[C@@H](C#N)N(CC)[C@@H](C)COC 43556819 573844098 /nfs/dbraw/zinc/84/40/98/573844098.db2.gz VJULJZJYWBXTMU-UWVGGRQHSA-N 0 0 184.283 1.645 10 30 ADEERN CCO[C@H]1CCCN([C@@H](C#N)CC)C1 43556704 573844108 /nfs/dbraw/zinc/84/41/08/573844108.db2.gz FEECBJUWYJTCIV-MNOVXSKESA-N 0 0 196.294 1.789 10 30 ADEERN O[C@H]1OCCC1N=Nc1ccccc1 308450400 573844160 /nfs/dbraw/zinc/84/41/60/573844160.db2.gz QXOVYZZMTOPINH-JTQLQIEISA-N 0 0 192.218 1.193 10 30 ADEERN O=C[C@@H]1Cc2ccccc2CO1 198612471 573844164 /nfs/dbraw/zinc/84/41/64/573844164.db2.gz HCTIUMQUFGCSST-JTQLQIEISA-N 0 0 162.188 1.327 10 30 ADEERN CC1=NOC(=O)/C1=C/c1ccc[nH]1 238537382 573844202 /nfs/dbraw/zinc/84/42/02/573844202.db2.gz UKBKGRALICSBNG-VMPITWQZSA-N 0 0 176.175 1.331 10 30 ADEERN Cc1c(O)cc(C#N)c(C)c1C#N 238536669 573844265 /nfs/dbraw/zinc/84/42/65/573844265.db2.gz KBCRIRCBYLHVBT-UHFFFAOYSA-N 0 0 172.187 1.752 10 30 ADEERN CC[C@H](C#N)N(C)Cc1cccnc1 43556330 573844267 /nfs/dbraw/zinc/84/42/67/573844267.db2.gz LSEFDCDZUPBTBE-LLVKDONJSA-N 0 0 189.262 1.816 10 30 ADEERN C=C(C)c1cnccc1CO 238159910 573844271 /nfs/dbraw/zinc/84/42/71/573844271.db2.gz WPRAXGROOOJUTD-UHFFFAOYSA-N 0 0 149.193 1.607 10 30 ADEERN [N-]=[N+]=Nc1ccon1 238536755 573844302 /nfs/dbraw/zinc/84/43/02/573844302.db2.gz KTTHJTBJEGDALS-UHFFFAOYSA-N 0 0 110.076 1.616 10 30 ADEERN N#Cc1c(Cl)ccc2ccnn12 238536981 573844312 /nfs/dbraw/zinc/84/43/12/573844312.db2.gz KBIGMIDTPQLJCI-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN CCN(C)N=Cc1nccn1CC 308449778 573844366 /nfs/dbraw/zinc/84/43/66/573844366.db2.gz CWZIGIDDLJCHGE-UHFFFAOYSA-N 0 0 180.255 1.189 10 30 ADEERN CC[C@H](C#N)N(CCOC)CC(C)C 43556660 573844422 /nfs/dbraw/zinc/84/44/22/573844422.db2.gz FWBXZQQPCNDTJA-LLVKDONJSA-N 0 0 198.310 1.893 10 30 ADEERN C#C[C@@H](O)/C(C)=C\CC=C 198612395 573844424 /nfs/dbraw/zinc/84/44/24/573844424.db2.gz RIAUIEVPAUEOEL-UFGYOYAJSA-N 0 0 136.194 1.503 10 30 ADEERN C=CCN(CC)C(=O)[C@H](C#N)CC 131353582 573844493 /nfs/dbraw/zinc/84/44/93/573844493.db2.gz XROJCXFIUAEYKJ-VIFPVBQESA-N 0 0 180.251 1.571 10 30 ADEERN C=CC[C@@H]1C[C@@H](C(C)C)NC1=O 238159238 573844503 /nfs/dbraw/zinc/84/45/03/573844503.db2.gz LZMPWYXDYLBPQW-BDAKNGLRSA-N 0 0 167.252 1.723 10 30 ADEERN C=C1C=CC=C[C@H]1C(C)=O 238160138 573844553 /nfs/dbraw/zinc/84/45/53/573844553.db2.gz ABSMTGOLLHRAON-SECBINFHSA-N 0 0 134.178 1.874 10 30 ADEERN CC[C@@H](C#N)N(CCOC)C1CC1 43556635 573844557 /nfs/dbraw/zinc/84/45/57/573844557.db2.gz YEKSCVRVYCBISP-VIFPVBQESA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](C)S(=O)(=O)[C@@H](C#N)CC 43557732 573844613 /nfs/dbraw/zinc/84/46/13/573844613.db2.gz RKHFHRMCEDDVQM-JGVFFNPUSA-N 0 0 189.280 1.502 10 30 ADEERN CC[C@@H](C#N)OC[C@@H]1CCCO1 43557131 573844625 /nfs/dbraw/zinc/84/46/25/573844625.db2.gz SEKCBQOLUSTHKB-IUCAKERBSA-N 0 0 169.224 1.484 10 30 ADEERN C[C@H]1C[C@]1(C#N)c1cc[nH]c1 258967845 573844640 /nfs/dbraw/zinc/84/46/40/573844640.db2.gz HQBCCKRVYUNIAJ-IONNQARKSA-N 0 0 146.193 1.816 10 30 ADEERN CC[C@H](C#N)OC[C@H]1CCCCO1 43557123 573844648 /nfs/dbraw/zinc/84/46/48/573844648.db2.gz NYNKPNZZGWMBDI-NXEZZACHSA-N 0 0 183.251 1.874 10 30 ADEERN C=CCN(C)C(=O)[C@@H](C#N)C(C)C 131351459 573844650 /nfs/dbraw/zinc/84/46/50/573844650.db2.gz JACWJTDIMYVJLH-VIFPVBQESA-N 0 0 180.251 1.427 10 30 ADEERN CC[C@H](C#N)N(C)CC(F)(F)F 43556399 573844656 /nfs/dbraw/zinc/84/46/56/573844656.db2.gz BLUIPRNGCNKAHG-ZCFIWIBFSA-N 0 0 180.173 1.783 10 30 ADEERN CC(C)CCNC1=CC(=O)C=CC1=O 238161295 573844672 /nfs/dbraw/zinc/84/46/72/573844672.db2.gz LLRNWVZCXKJQEW-UHFFFAOYSA-N 0 0 193.246 1.214 10 30 ADEERN O=CC[C@H]1Cc2c(O)cccc2N1 258160893 573845738 /nfs/dbraw/zinc/84/57/38/573845738.db2.gz LVGMTCCZPKCJPP-ZETCQYMHSA-N 0 0 177.203 1.318 10 30 ADEERN COCc1cc(F)c(C#N)cc1F 258160605 573845874 /nfs/dbraw/zinc/84/58/74/573845874.db2.gz UZIDEABSSFASBS-UHFFFAOYSA-N 0 0 183.157 1.983 10 30 ADEERN Cc1c(CCC=O)cc(O)c(O)c1C 258158078 573845880 /nfs/dbraw/zinc/84/58/80/573845880.db2.gz UVLYZUGIKGTJHG-UHFFFAOYSA-N 0 0 194.230 1.846 10 30 ADEERN CC[C@H](C#N)N(C)Cc1ccccn1 43556337 573845888 /nfs/dbraw/zinc/84/58/88/573845888.db2.gz SZOGMHKABFTYEH-LLVKDONJSA-N 0 0 189.262 1.816 10 30 ADEERN CC[C@H](C#N)OCCCOC 43557354 573845905 /nfs/dbraw/zinc/84/59/05/573845905.db2.gz RCEFGNLUBLLYBR-MRVPVSSYSA-N 0 0 157.213 1.342 10 30 ADEERN CC(C)=C[C@@H](O)C#Cc1ccccn1 238162120 573845919 /nfs/dbraw/zinc/84/59/19/573845919.db2.gz IGFLHJPPVDTRMW-LBPRGKRZSA-N 0 0 187.242 1.760 10 30 ADEERN CC(C)[C@H]1CCC(C=O)=C(O)C1 238159652 573845943 /nfs/dbraw/zinc/84/59/43/573845943.db2.gz GWRRFHYQBGPETL-DTWKUNHWSA-N 0 0 168.236 1.827 10 30 ADEERN CO[C@@H](CC=O)CC1CCC1 258516930 573845944 /nfs/dbraw/zinc/84/59/44/573845944.db2.gz LWGHJFMUECNJJY-VIFPVBQESA-N 0 0 156.225 1.781 10 30 ADEERN N#CCc1ncc(Cc2ccncc2)o1 259623360 573845951 /nfs/dbraw/zinc/84/59/51/573845951.db2.gz CJHVDRWLDATZPT-UHFFFAOYSA-N 0 0 199.213 1.726 10 30 ADEERN C=CCN(C)C(=O)[C@H](C#N)C(C)C 131351265 573845964 /nfs/dbraw/zinc/84/59/64/573845964.db2.gz JACWJTDIMYVJLH-SECBINFHSA-N 0 0 180.251 1.427 10 30 ADEERN CC[C@H](C#N)N(CC)CCOC 43556610 573845985 /nfs/dbraw/zinc/84/59/85/573845985.db2.gz XYFADGQBHSSRFC-SECBINFHSA-N 0 0 170.256 1.257 10 30 ADEERN [N-]=[N+]=Nc1ncsn1 238537172 573845987 /nfs/dbraw/zinc/84/59/87/573845987.db2.gz WEJNAERFOCDCRH-UHFFFAOYSA-N 0 0 127.132 1.480 10 30 ADEERN O=C[C@@H](c1cccnc1)C(F)F 238537162 573845995 /nfs/dbraw/zinc/84/59/95/573845995.db2.gz PURAEGKXXRRTTB-ZETCQYMHSA-N 0 0 171.146 1.629 10 30 ADEERN CC[C@H](C#N)N(CC)[C@@H](C)COC 43556820 573846116 /nfs/dbraw/zinc/84/61/16/573846116.db2.gz VJULJZJYWBXTMU-VHSXEESVSA-N 0 0 184.283 1.645 10 30 ADEERN N#Cc1cc(N)cc(Cl)c1C#N 150007959 573846141 /nfs/dbraw/zinc/84/61/41/573846141.db2.gz NZNDQNHDPMVNIQ-UHFFFAOYSA-N 0 0 177.594 1.666 10 30 ADEERN COc1c(C)cccc1[C@H](N)CC#N 84350069 573846167 /nfs/dbraw/zinc/84/61/67/573846167.db2.gz KTWNGWOHGRPETJ-SNVBAGLBSA-N 0 0 190.246 1.917 10 30 ADEERN C#CCCC(C)(C)[C@H](O)C=C 238165233 573846176 /nfs/dbraw/zinc/84/61/76/573846176.db2.gz TYEBOGZOZLXVLU-SECBINFHSA-N 0 0 152.237 1.973 10 30 ADEERN CCOC1CCN([C@@H](C#N)CC)CC1 43556435 573846224 /nfs/dbraw/zinc/84/62/24/573846224.db2.gz DRDYDIASFFOHOJ-SNVBAGLBSA-N 0 0 196.294 1.789 10 30 ADEERN N#CC[C@@H]1CO[C@H]([C@H]2CCSC2)O1 258970694 573846254 /nfs/dbraw/zinc/84/62/54/573846254.db2.gz YETADWGJFYEKPK-YIZRAAEISA-N 0 0 199.275 1.395 10 30 ADEERN CC(C)(C)[C@H](O)C#CC(F)(F)F 238178132 573846380 /nfs/dbraw/zinc/84/63/80/573846380.db2.gz ONNOYLTXFPOEDH-ZCFIWIBFSA-N 0 0 180.169 1.959 10 30 ADEERN C#C[C@H](O)/C(C)=C\CC=C 198612414 573846413 /nfs/dbraw/zinc/84/64/13/573846413.db2.gz RIAUIEVPAUEOEL-FUOZMLNRSA-N 0 0 136.194 1.503 10 30 ADEERN CCN1c2ccc(O)cc2C[C@H]1C=O 258159780 573845748 /nfs/dbraw/zinc/84/57/48/573845748.db2.gz RKWNJBUJRAWQKX-VIFPVBQESA-N 0 0 191.230 1.342 10 30 ADEERN CC[C@]1(C#N)C[C@@H]1C 258970344 573849624 /nfs/dbraw/zinc/84/96/24/573849624.db2.gz ICVXLMFDGQSSKH-NKWVEPMBSA-N 0 0 109.172 1.946 10 30 ADEERN CCCCN(CCO)[C@@H](C#N)CC 43556607 573849626 /nfs/dbraw/zinc/84/96/26/573849626.db2.gz NUNQWVHXWOWXIX-SNVBAGLBSA-N 0 0 184.283 1.383 10 30 ADEERN C=CCN(CC)C(=O)CC(C)=O 131342728 573849634 /nfs/dbraw/zinc/84/96/34/573849634.db2.gz PYZIKGATJZAMBO-UHFFFAOYSA-N 0 0 169.224 1.000 10 30 ADEERN C=CCN(CCC)C(=O)[C@@H](C)C#N 131354370 573849646 /nfs/dbraw/zinc/84/96/46/573849646.db2.gz WVYOKOMKWVNPDS-VIFPVBQESA-N 0 0 180.251 1.571 10 30 ADEERN C=C(C)[C@H]1SCC1=O 238150696 573848935 /nfs/dbraw/zinc/84/89/35/573848935.db2.gz GUGCHBBNMXSVPO-ZCFIWIBFSA-N 0 0 128.196 1.247 10 30 ADEERN C=C(C)[C@](C)(F)CO 238152882 573848968 /nfs/dbraw/zinc/84/89/68/573848968.db2.gz PEXWISMHRHFZCW-ZCFIWIBFSA-N 0 0 118.151 1.283 10 30 ADEERN CC[C@H](C#N)N(CCO)C1CCCC1 43556748 573849005 /nfs/dbraw/zinc/84/90/05/573849005.db2.gz YOEVFSXKYJKPGX-SNVBAGLBSA-N 0 0 196.294 1.525 10 30 ADEERN C=C[C@@H]1CC(=O)N(CC(C)C)C1 238152840 573849011 /nfs/dbraw/zinc/84/90/11/573849011.db2.gz RPECUJHHASISKC-SECBINFHSA-N 0 0 167.252 1.677 10 30 ADEERN C/C(=N\O)[C@H](O)CC(C)C 238150449 573849053 /nfs/dbraw/zinc/84/90/53/573849053.db2.gz UOHGZRYOMSBSAM-UQBZRGDZSA-N 0 0 145.202 1.244 10 30 ADEERN CCC(CC)N(CCO)[C@H](C#N)CC 43556741 573849074 /nfs/dbraw/zinc/84/90/74/573849074.db2.gz MPZBUKHZWCNBDH-NSHDSACASA-N 0 0 198.310 1.771 10 30 ADEERN C=CC[C@@H](O)C(C)(C)C1OCCO1 238152467 573849077 /nfs/dbraw/zinc/84/90/77/573849077.db2.gz QGBSLFGRELEGHT-MRVPVSSYSA-N 0 0 186.251 1.323 10 30 ADEERN C=CCN(C(C)C)[C@H](C)C(=O)OC 308453250 573849096 /nfs/dbraw/zinc/84/90/96/573849096.db2.gz FEVQFTKMDUWYND-SECBINFHSA-N 0 0 185.267 1.444 10 30 ADEERN CC[C@H](C#N)OCCOC(C)C 43557129 573849124 /nfs/dbraw/zinc/84/91/24/573849124.db2.gz ZMZMRWDQYSMCEG-SECBINFHSA-N 0 0 171.240 1.730 10 30 ADEERN C#CCCCC(=O)N[C@@H]1C[C@@H]1CC 308453049 573849126 /nfs/dbraw/zinc/84/91/26/573849126.db2.gz FCRCCXPZKSGMJB-VHSXEESVSA-N 0 0 179.263 1.705 10 30 ADEERN CC[C@H](C#N)N(CC)C[C@@H]1CCCO1 43556558 573849131 /nfs/dbraw/zinc/84/91/31/573849131.db2.gz CSAFAXPDZIVONL-MNOVXSKESA-N 0 0 196.294 1.789 10 30 ADEERN CCCCN(CCO)[C@H](C#N)CC 43556605 573849147 /nfs/dbraw/zinc/84/91/47/573849147.db2.gz NUNQWVHXWOWXIX-JTQLQIEISA-N 0 0 184.283 1.383 10 30 ADEERN CC[C@]1(C#N)C[C@H]1C 258970348 573849149 /nfs/dbraw/zinc/84/91/49/573849149.db2.gz ICVXLMFDGQSSKH-RNFRBKRXSA-N 0 0 109.172 1.946 10 30 ADEERN C=CC[C@H](O)C(C)(C)C1OCCO1 238152438 573849177 /nfs/dbraw/zinc/84/91/77/573849177.db2.gz QGBSLFGRELEGHT-QMMMGPOBSA-N 0 0 186.251 1.323 10 30 ADEERN N#Cc1cc(N)nc(-c2ccccc2)n1 259209956 573849190 /nfs/dbraw/zinc/84/91/90/573849190.db2.gz ITIJGAMZGWVINC-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN CC(C)NC(=O)OCCS 238150844 573849228 /nfs/dbraw/zinc/84/92/28/573849228.db2.gz ZQCWPSMQEOVJDT-UHFFFAOYSA-N 0 0 163.242 1.051 10 30 ADEERN N#CC[C@@H]1CO[C@H]([C@@H]2CCSC2)O1 258970692 573849269 /nfs/dbraw/zinc/84/92/69/573849269.db2.gz YETADWGJFYEKPK-HLTSFMKQSA-N 0 0 199.275 1.395 10 30 ADEERN CC[C@H](C#N)N(C)C[C@@H]1CCCCO1 43556548 573849276 /nfs/dbraw/zinc/84/92/76/573849276.db2.gz AIFHEUASTCJQDU-MNOVXSKESA-N 0 0 196.294 1.789 10 30 ADEERN CC[C@@H](C#N)S(=O)(=O)[C@H](C)CC 43557726 573849313 /nfs/dbraw/zinc/84/93/13/573849313.db2.gz RKHFHRMCEDDVQM-SFYZADRCSA-N 0 0 189.280 1.502 10 30 ADEERN C[C@@H]1[C@@H](C#N)[C@@H]1c1ccccn1 259574672 573849366 /nfs/dbraw/zinc/84/93/66/573849366.db2.gz JOWXPTQYQQTFPR-NQMVMOMDSA-N 0 0 158.204 1.955 10 30 ADEERN CC[C@@H](C#N)N(CCCO)C(C)C 43556733 573849392 /nfs/dbraw/zinc/84/93/92/573849392.db2.gz RJFGAJPQPGMIGL-JTQLQIEISA-N 0 0 184.283 1.381 10 30 ADEERN C=C(C)COCC[NH2+][C@@H](C)CC#N 131344281 573849398 /nfs/dbraw/zinc/84/93/98/573849398.db2.gz CYWNEPJQRAFHMH-JTQLQIEISA-N 0 0 182.267 1.471 10 30 ADEERN CC(C)[C@@H](C#N)[C@@H](N)c1cc[nH]c1 259574906 573849401 /nfs/dbraw/zinc/84/94/01/573849401.db2.gz VUOFVTUKQHWLNU-ZJUUUORDSA-N 0 0 177.251 1.810 10 30 ADEERN C=CCN(C(=O)[C@H](C)C#N)C(C)(C)C 131358794 573849445 /nfs/dbraw/zinc/84/94/45/573849445.db2.gz XGKYTFUNQRQHBE-SECBINFHSA-N 0 0 194.278 1.959 10 30 ADEERN N#CC(C#N)Cc1cccnc1 238539424 573849506 /nfs/dbraw/zinc/84/95/06/573849506.db2.gz SLMQVKBEMYRWQS-UHFFFAOYSA-N 0 0 157.176 1.287 10 30 ADEERN N#CC(C#N)Cc1ccncc1 238539454 573849526 /nfs/dbraw/zinc/84/95/26/573849526.db2.gz FDSBPSTZRNGGKX-UHFFFAOYSA-N 0 0 157.176 1.287 10 30 ADEERN CC[C@@H](C#N)N(CCO)C1CCCC1 43556747 573849548 /nfs/dbraw/zinc/84/95/48/573849548.db2.gz YOEVFSXKYJKPGX-JTQLQIEISA-N 0 0 196.294 1.525 10 30 ADEERN Cc1c(C#N)[nH]c(/C=N/O)c1C 238539243 573851268 /nfs/dbraw/zinc/85/12/68/573851268.db2.gz KJTMPKRVMPOTND-ONNFQVAWSA-N 0 0 163.180 1.311 10 30 ADEERN C=C(C)[C@H]1C[C@]12CCC(=O)N2 238150108 573850640 /nfs/dbraw/zinc/85/06/40/573850640.db2.gz XAEOKAMCENISPU-VXNVDRBHSA-N 0 0 151.209 1.231 10 30 ADEERN 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Cc1ccc(C#CC[N+](=O)[O-])cc1 238541236 573871512 /nfs/dbraw/zinc/87/15/12/573871512.db2.gz IBRHOERQXAKNFH-UHFFFAOYSA-N 0 0 175.187 1.623 10 30 ADEERN C=CC[C@@H](C)[C@H](O)c1ccncn1 715037720 573871526 /nfs/dbraw/zinc/87/15/26/573871526.db2.gz SVGWWTSKNILPKS-SCZZXKLOSA-N 0 0 178.235 1.722 10 30 ADEERN CCOC(C)(C)CS 80025474 573871583 /nfs/dbraw/zinc/87/15/83/573871583.db2.gz NPIKNEILJGMHDJ-UHFFFAOYSA-N 0 0 134.244 1.731 10 30 ADEERN C=CC[C@@H](C)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 715038326 573871650 /nfs/dbraw/zinc/87/16/50/573871650.db2.gz UZWIVZYJLMMAEX-NXEZZACHSA-N 0 0 197.278 1.748 10 30 ADEERN Cc1coc2c(C#N)nc(C=O)cc12 238549904 573871706 /nfs/dbraw/zinc/87/17/06/573871706.db2.gz OGNWEDVDFLCJBT-UHFFFAOYSA-N 0 0 186.170 1.820 10 30 ADEERN C=CC[C@@H]1N[C@@H](C(C)C)COC1=O 238165185 573871715 /nfs/dbraw/zinc/87/17/15/573871715.db2.gz JCIFWNDNCUYXMP-DTWKUNHWSA-N 0 0 183.251 1.102 10 30 ADEERN O=C1C=Cc2cccc(F)c2OC1 238550729 573871763 /nfs/dbraw/zinc/87/17/63/573871763.db2.gz YCAVOWLPKNGGRW-UHFFFAOYSA-N 0 0 178.162 1.800 10 30 ADEERN N#CCN1Cc2c(F)cccc2C1=O 238550517 573871814 /nfs/dbraw/zinc/87/18/14/573871814.db2.gz KYHVPXPFJCAFMY-UHFFFAOYSA-N 0 0 190.177 1.305 10 30 ADEERN O=C1C=CC(=O)c2ncc(F)cc21 238550715 573872295 /nfs/dbraw/zinc/87/22/95/573872295.db2.gz TXVFLDVSASONQS-UHFFFAOYSA-N 0 0 177.134 1.156 10 30 ADEERN C=CCc1cccc(OC)c1CO 238367936 573872297 /nfs/dbraw/zinc/87/22/97/573872297.db2.gz UVSVNKQWUXVOLS-UHFFFAOYSA-N 0 0 178.231 1.916 10 30 ADEERN Cc1cccc2c1OCC(=O)C=C2 238549921 573872337 /nfs/dbraw/zinc/87/23/37/573872337.db2.gz UDPCBIAXTSCDPU-UHFFFAOYSA-N 0 0 174.199 1.970 10 30 ADEERN N#Cc1c(F)cnc2c1CCN2 238550329 573872358 /nfs/dbraw/zinc/87/23/58/573872358.db2.gz TTXDWACERWOABM-UHFFFAOYSA-N 0 0 163.155 1.060 10 30 ADEERN C[C@H]1CC(=CO)C(=O)C2(C1)OCCO2 308455315 573872366 /nfs/dbraw/zinc/87/23/66/573872366.db2.gz WAMIJBSTLZEFAU-VQKCLUMFSA-N 0 0 198.218 1.170 10 30 ADEERN C#Cc1n[nH]c2ncc(F)cc12 238550665 573872398 /nfs/dbraw/zinc/87/23/98/573872398.db2.gz SPMBCFPXOBAEJI-UHFFFAOYSA-N 0 0 161.139 1.078 10 30 ADEERN N#Cc1[nH]nc2cc(Cl)ncc12 238555607 573872454 /nfs/dbraw/zinc/87/24/54/573872454.db2.gz SHTXTWBPGOKQQY-UHFFFAOYSA-N 0 0 178.582 1.483 10 30 ADEERN CC(C)(CC=O)C(=O)C1CC1 238164682 573872462 /nfs/dbraw/zinc/87/24/62/573872462.db2.gz DEUUMHSDGGZVNJ-UHFFFAOYSA-N 0 0 154.209 1.581 10 30 ADEERN Cc1cncc(CC(=O)C#N)c1 238541064 573872488 /nfs/dbraw/zinc/87/24/88/573872488.db2.gz XNFRKUWNQYQYEK-UHFFFAOYSA-N 0 0 160.176 1.025 10 30 ADEERN CC(=O)[C@@H]1CCC[C@@H]1CC=O 238164756 573872496 /nfs/dbraw/zinc/87/24/96/573872496.db2.gz WOCHDKSZVZRPAL-BDAKNGLRSA-N 0 0 154.209 1.581 10 30 ADEERN CC(=O)C1=C(N)c2ccccc2C1=O 238164217 573872508 /nfs/dbraw/zinc/87/25/08/573872508.db2.gz IXCQVYXPBVYTPV-UHFFFAOYSA-N 0 0 187.198 1.142 10 30 ADEERN N#Cc1csc(CN2CCC2)n1 306345060 573872540 /nfs/dbraw/zinc/87/25/40/573872540.db2.gz OTRCAGDNWUBKEF-UHFFFAOYSA-N 0 0 179.248 1.220 10 30 ADEERN C=CC[C@H](C)[C@H](O)c1ccn(C)n1 715036717 573872600 /nfs/dbraw/zinc/87/26/00/573872600.db2.gz PQHLREDWXUOIKL-WPRPVWTQSA-N 0 0 180.251 1.666 10 30 ADEERN C=CCCCNC(=O)C(F)(F)F 238550704 573872716 /nfs/dbraw/zinc/87/27/16/573872716.db2.gz WLHFBICAYWQPGP-UHFFFAOYSA-N 0 0 181.157 1.631 10 30 ADEERN C=CC[C@H](C)[C@@]1(O)COC[C@H]1CC 715036612 573872764 /nfs/dbraw/zinc/87/27/64/573872764.db2.gz OEKJIDAPJBQUEV-AXFHLTTASA-N 0 0 184.279 1.986 10 30 ADEERN C/C(=N/N)c1ccsc1 79985424 573872774 /nfs/dbraw/zinc/87/27/74/573872774.db2.gz GPJBGSPMNKJRBR-YVMONPNESA-N 0 0 140.211 1.431 10 30 ADEERN C=CCC(C)(C)[C@@](C)(O)C#CCO 238164140 573872791 /nfs/dbraw/zinc/87/27/91/573872791.db2.gz RTABNZZKZINRHO-NSHDSACASA-N 0 0 182.263 1.335 10 30 ADEERN Cc1ccc([C@H]2N[C@@H](C=O)CO2)cc1 238549828 573872873 /nfs/dbraw/zinc/87/28/73/573872873.db2.gz OOKYOXYULDSOIO-QWRGUYRKSA-N 0 0 191.230 1.181 10 30 ADEERN Cc1ccc([C@H]2O[C@H]2C=O)cc1C 238550185 573872899 /nfs/dbraw/zinc/87/28/99/573872899.db2.gz ZRMHFNDHZWWJNS-WDEREUQCSA-N 0 0 176.215 1.942 10 30 ADEERN CCc1oc2c(=O)cc[nH]c2c1C#N 259216765 573872935 /nfs/dbraw/zinc/87/29/35/573872935.db2.gz AWWRSKVGSLLHRH-UHFFFAOYSA-N 0 0 188.186 1.967 10 30 ADEERN C=CC[C@H]1N[C@@H](C(C)C)COC1=O 238165098 573872963 /nfs/dbraw/zinc/87/29/63/573872963.db2.gz JCIFWNDNCUYXMP-RKDXNWHRSA-N 0 0 183.251 1.102 10 30 ADEERN CCC[C@@H](C=O)OCC 101544555 573872976 /nfs/dbraw/zinc/87/29/76/573872976.db2.gz FSCDRCREBXGSQM-ZETCQYMHSA-N 0 0 130.187 1.391 10 30 ADEERN N#Cc1c(F)cnc2c1NCC2 238550179 573872978 /nfs/dbraw/zinc/87/29/78/573872978.db2.gz JWBGYSNALQLHQR-UHFFFAOYSA-N 0 0 163.155 1.060 10 30 ADEERN Cc1ccncc1[C@H](O)CCC=O 393567455 573873068 /nfs/dbraw/zinc/87/30/68/573873068.db2.gz ONOBDRWGKCMXGB-SNVBAGLBSA-N 0 0 179.219 1.403 10 30 ADEERN CC(C)C[C@]1(C#N)CCC[C@@H](O)O1 238163955 573874681 /nfs/dbraw/zinc/87/46/81/573874681.db2.gz AJJNTNJZMROHDY-UWVGGRQHSA-N 0 0 183.251 1.814 10 30 ADEERN CCS[C@H](C)C=O 80027410 573874690 /nfs/dbraw/zinc/87/46/90/573874690.db2.gz ZAKCDPHALJWNLX-RXMQYKEDSA-N 0 0 118.201 1.327 10 30 ADEERN CC(C)Oc1ncc(C#N)cn1 238165330 573874695 /nfs/dbraw/zinc/87/46/95/573874695.db2.gz PFLNSTUZMNLTBG-UHFFFAOYSA-N 0 0 163.180 1.135 10 30 ADEERN Nc1ncc(CS)s1 79960780 573873867 /nfs/dbraw/zinc/87/38/67/573873867.db2.gz OTECZOXNLWXGMX-UHFFFAOYSA-N 0 0 146.240 1.155 10 30 ADEERN CCc1ccnc(CC#N)n1 258978965 573873873 /nfs/dbraw/zinc/87/38/73/573873873.db2.gz BBWZEMPWRCBREX-UHFFFAOYSA-N 0 0 147.181 1.105 10 30 ADEERN C=CCC(C)(C)[C@](C)(O)C#CCO 238164439 573873946 /nfs/dbraw/zinc/87/39/46/573873946.db2.gz RTABNZZKZINRHO-LLVKDONJSA-N 0 0 182.263 1.335 10 30 ADEERN CCOC(=O)c1cncc(C#N)c1F 306742398 573873954 /nfs/dbraw/zinc/87/39/54/573873954.db2.gz FUIMVEXZNHJNID-UHFFFAOYSA-N 0 0 194.165 1.269 10 30 ADEERN CCn1cc2cncnc2c1C#N 259216815 573873979 /nfs/dbraw/zinc/87/39/79/573873979.db2.gz AXCUMABWSJLGHG-UHFFFAOYSA-N 0 0 172.191 1.323 10 30 ADEERN Cc1[nH]nc2ncc(C#N)c(C)c12 259575807 573874000 /nfs/dbraw/zinc/87/40/00/573874000.db2.gz DQCLRQZVIFZAQW-UHFFFAOYSA-N 0 0 172.191 1.446 10 30 ADEERN C=CC(=O)C[C@@H]1COC(C)(C)O1 238172515 573874018 /nfs/dbraw/zinc/87/40/18/573874018.db2.gz DDUPZPZAPYDCGG-MRVPVSSYSA-N 0 0 170.208 1.283 10 30 ADEERN O=C[C@@H]1Cc2cccc(F)c2C1 238551518 573874022 /nfs/dbraw/zinc/87/40/22/573874022.db2.gz ANKPNKGVJPDAMC-SSDOTTSWSA-N 0 0 164.179 1.739 10 30 ADEERN C#C[C@@](O)(c1ccnnc1)C(C)(C)C 238164470 573874023 /nfs/dbraw/zinc/87/40/23/573874023.db2.gz YCIMDIPAYJHSAM-LLVKDONJSA-N 0 0 190.246 1.344 10 30 ADEERN C=C=C(C)[C@H](O)C=C 238163544 573874051 /nfs/dbraw/zinc/87/40/51/573874051.db2.gz OSUQOXONUUXABX-SSDOTTSWSA-N 0 0 110.156 1.265 10 30 ADEERN CC(C)(C)[C@@](C)(O)C#CCCO 238163766 573874060 /nfs/dbraw/zinc/87/40/60/573874060.db2.gz HUMNWHAGJFGZIZ-JTQLQIEISA-N 0 0 170.252 1.169 10 30 ADEERN N#CCc1nccc2nccnc12 238551435 573874146 /nfs/dbraw/zinc/87/41/46/573874146.db2.gz JBQMGKVEOGHZPI-UHFFFAOYSA-N 0 0 170.175 1.091 10 30 ADEERN C#CC[C@@H](C(N)=O)c1ccccc1 238551667 573874165 /nfs/dbraw/zinc/87/41/65/573874165.db2.gz JHHOPTIFOVXZSD-SNVBAGLBSA-N 0 0 173.215 1.279 10 30 ADEERN C=CC[C@H](C)[C@H](O)c1ccncn1 715037728 573874186 /nfs/dbraw/zinc/87/41/86/573874186.db2.gz SVGWWTSKNILPKS-WPRPVWTQSA-N 0 0 178.235 1.722 10 30 ADEERN Cc1ccc(C(=O)[C@@H](N)C#N)cc1 238551744 573874206 /nfs/dbraw/zinc/87/42/06/573874206.db2.gz ZDFFRWKOLVBYBU-VIFPVBQESA-N 0 0 174.203 1.029 10 30 ADEERN C=CC[C@@H](C)[C@H](O)c1csnn1 715037381 573874271 /nfs/dbraw/zinc/87/42/71/573874271.db2.gz RQBZFYLCCHPFDU-SVRRBLITSA-N 0 0 184.264 1.784 10 30 ADEERN CC(=O)[C@@H]1CCCC[C@H]1CC=O 238164130 573874333 /nfs/dbraw/zinc/87/43/33/573874333.db2.gz IWYZWGBEUJSIQM-UWVGGRQHSA-N 0 0 168.236 1.971 10 30 ADEERN CCc1ccc2[nH]cc(C#N)c2n1 259217126 573874360 /nfs/dbraw/zinc/87/43/60/573874360.db2.gz BALFVSPDRSRMOL-UHFFFAOYSA-N 0 0 171.203 1.997 10 30 ADEERN N#CCc1nccc2cnncc12 238551409 573874404 /nfs/dbraw/zinc/87/44/04/573874404.db2.gz WDBBCZWWGXFBDO-UHFFFAOYSA-N 0 0 170.175 1.091 10 30 ADEERN Cc1ccc([C@H](O)CCS)o1 259216977 573874409 /nfs/dbraw/zinc/87/44/09/573874409.db2.gz REWXSAPRTKJBHD-SSDOTTSWSA-N 0 0 172.249 1.941 10 30 ADEERN O=C[C@H]1Cc2cccc(F)c2C1 238551684 573874428 /nfs/dbraw/zinc/87/44/28/573874428.db2.gz ANKPNKGVJPDAMC-ZETCQYMHSA-N 0 0 164.179 1.739 10 30 ADEERN O=CCCSC(F)(F)F 238552325 573874444 /nfs/dbraw/zinc/87/44/44/573874444.db2.gz GMGMSZJBEBTLQT-UHFFFAOYSA-N 0 0 158.144 1.828 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)c1ccncn1 715037716 573874574 /nfs/dbraw/zinc/87/45/74/573874574.db2.gz SVGWWTSKNILPKS-PSASIEDQSA-N 0 0 178.235 1.722 10 30 ADEERN Cc1cocc1[C@H](N)CC#N 238551144 573874583 /nfs/dbraw/zinc/87/45/83/573874583.db2.gz XYYRUTOYVGZDCU-MRVPVSSYSA-N 0 0 150.181 1.502 10 30 ADEERN CC(C)(CC=O)c1cnco1 238165058 573874587 /nfs/dbraw/zinc/87/45/87/573874587.db2.gz XTCMVINWSNYMEP-UHFFFAOYSA-N 0 0 153.181 1.541 10 30 ADEERN N#Cc1nccc(C=O)c1C(F)F 238551732 573874594 /nfs/dbraw/zinc/87/45/94/573874594.db2.gz OCVHPUATXXURRO-UHFFFAOYSA-N 0 0 182.129 1.703 10 30 ADEERN N#CC1(Cc2cccnc2)COC1 259215043 573874601 /nfs/dbraw/zinc/87/46/01/573874601.db2.gz SXXFWTKZBJYFAE-UHFFFAOYSA-N 0 0 174.203 1.164 10 30 ADEERN Cc1ncoc1-c1sncc1C#N 259624673 573875714 /nfs/dbraw/zinc/87/57/14/573875714.db2.gz HNLWRJZANPFXCX-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN CCC(=O)N(C1CC1)C(C)(C)C#N 393567355 573875731 /nfs/dbraw/zinc/87/57/31/573875731.db2.gz NSAHVDPODCVBMD-UHFFFAOYSA-N 0 0 180.251 1.690 10 30 ADEERN C=C=C(C)[C@](C)(C=O)N1CCOCC1 238163876 573874822 /nfs/dbraw/zinc/87/48/22/573874822.db2.gz WBAAXIREOXVMQB-NSHDSACASA-N 0 0 195.262 1.007 10 30 ADEERN CC(C)(C)[C@@]1(C)O[C@@H]1C=O 238165386 573874829 /nfs/dbraw/zinc/87/48/29/573874829.db2.gz GUROUWIZFZQDKR-SVRRBLITSA-N 0 0 142.198 1.389 10 30 ADEERN C=CC[C@H](C)[C@@H](O)[C@@H](CC)OC 715036627 573874840 /nfs/dbraw/zinc/87/48/40/573874840.db2.gz OKUWSFWLTCIDSQ-IVZWLZJFSA-N 0 0 172.268 1.985 10 30 ADEERN N#CCc1ncnc2c1CCCCC2 87311731 573874841 /nfs/dbraw/zinc/87/48/41/573874841.db2.gz DRWGOYNVXZKKHA-UHFFFAOYSA-N 0 0 187.246 1.812 10 30 ADEERN C[C@H](F)CCS 80024785 573874866 /nfs/dbraw/zinc/87/48/66/573874866.db2.gz NLGFTMCYBGRNBV-BYPYZUCNSA-N 0 0 108.181 1.664 10 30 ADEERN C#CCCC(C)(C)[C@@H](O)C=C 238165205 573874877 /nfs/dbraw/zinc/87/48/77/573874877.db2.gz TYEBOGZOZLXVLU-VIFPVBQESA-N 0 0 152.237 1.973 10 30 ADEERN CC(=O)/C=C\c1c(C)nn(C)c1C 217126675 573874943 /nfs/dbraw/zinc/87/49/43/573874943.db2.gz OTCQUHRMQINLJE-WAYWQWQTSA-N 0 0 178.235 1.639 10 30 ADEERN Cc1ccc([C@@H](O)CCS)o1 259216983 573874997 /nfs/dbraw/zinc/87/49/97/573874997.db2.gz REWXSAPRTKJBHD-ZETCQYMHSA-N 0 0 172.249 1.941 10 30 ADEERN C=CCOCCCS 80021082 573875002 /nfs/dbraw/zinc/87/50/02/573875002.db2.gz DIRIHCZJRDCYHR-UHFFFAOYSA-N 0 0 132.228 1.509 10 30 ADEERN CC(=O)[C@@H]1CCC[C@H]1CC#N 238165259 573875015 /nfs/dbraw/zinc/87/50/15/573875015.db2.gz OWVIYHOGPZJLAP-IUCAKERBSA-N 0 0 151.209 1.905 10 30 ADEERN N#CCc1ncnc2cnccc12 238551545 573875041 /nfs/dbraw/zinc/87/50/41/573875041.db2.gz LXWSGNNSGUZZGG-UHFFFAOYSA-N 0 0 170.175 1.091 10 30 ADEERN C#CCC[C@@H](O)c1ccnc(C)c1 235757762 573875046 /nfs/dbraw/zinc/87/50/46/573875046.db2.gz IZCATVFNGCPLBD-LLVKDONJSA-N 0 0 175.231 1.837 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)NC1CCCC1 87312191 573875188 /nfs/dbraw/zinc/87/51/88/573875188.db2.gz MOJGAOJJYKMPBI-QMMMGPOBSA-N 0 0 195.266 1.482 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@H](CC)OC 715036624 573875215 /nfs/dbraw/zinc/87/52/15/573875215.db2.gz OKUWSFWLTCIDSQ-GUBZILKMSA-N 0 0 172.268 1.985 10 30 ADEERN CC1(CC[C@@](C)(C#N)C=O)OCCO1 238172502 573875222 /nfs/dbraw/zinc/87/52/22/573875222.db2.gz JBSVXVQHPJQRMK-VIFPVBQESA-N 0 0 197.234 1.258 10 30 ADEERN CC[C@@H](CC#N)N1CC[C@@H](F)C1 689827870 573875254 /nfs/dbraw/zinc/87/52/54/573875254.db2.gz YKQJXRZLHXLAIS-BDAKNGLRSA-N 0 0 170.231 1.722 10 30 ADEERN CC(C)C[C@]1(C#N)CCC[C@H](O)O1 238163976 573875271 /nfs/dbraw/zinc/87/52/71/573875271.db2.gz AJJNTNJZMROHDY-ZJUUUORDSA-N 0 0 183.251 1.814 10 30 ADEERN C=C1CC(=O)N[C@H]1C(C)C 238164869 573875311 /nfs/dbraw/zinc/87/53/11/573875311.db2.gz XVEBSVZMXMBTOE-QMMMGPOBSA-N 0 0 139.198 1.087 10 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PQHLREDWXUOIKL-SCZZXKLOSA-N 0 0 180.251 1.666 10 30 ADEERN CC(=O)[C@@H]1CCC[C@H]1CC=O 238165285 573875511 /nfs/dbraw/zinc/87/55/11/573875511.db2.gz WOCHDKSZVZRPAL-IUCAKERBSA-N 0 0 154.209 1.581 10 30 ADEERN N#CCc1csc(C#N)n1 238551203 573875518 /nfs/dbraw/zinc/87/55/18/573875518.db2.gz SFNQYMYARFLHGU-UHFFFAOYSA-N 0 0 149.178 1.081 10 30 ADEERN CC(C)(C)[C@@](C)(O)CCC=O 238164029 573875577 /nfs/dbraw/zinc/87/55/77/573875577.db2.gz PXCNWTPLNYDGSY-VIFPVBQESA-N 0 0 158.241 1.763 10 30 ADEERN C=CC[C@H](C)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 715038334 573875655 /nfs/dbraw/zinc/87/56/55/573875655.db2.gz UZWIVZYJLMMAEX-VHSXEESVSA-N 0 0 197.278 1.748 10 30 ADEERN C[N@H+](CCCC#N)C1(C(=O)[O-])CCC1 308460505 573877199 /nfs/dbraw/zinc/87/71/99/573877199.db2.gz DCEYSPCYCWJKDB-UHFFFAOYSA-N 0 0 196.250 1.229 10 30 ADEERN CC(=O)/C=C/[C@H]1CCCOC1 101709494 573877242 /nfs/dbraw/zinc/87/72/42/573877242.db2.gz ZNMILSSAGHAYCA-XNPJLODASA-N 0 0 154.209 1.558 10 30 ADEERN CC1(C)OC[C@H]2C(=O)C=C[C@@H]21 238176341 573877257 /nfs/dbraw/zinc/87/72/57/573877257.db2.gz MAKUAPYRVAWAJN-RQJHMYQMSA-N 0 0 152.193 1.167 10 30 ADEERN O=C[C@@]1(F)CCCC2(C1)OCCO2 238551199 573877287 /nfs/dbraw/zinc/87/72/87/573877287.db2.gz JPRLXWSDTMPQGU-MRVPVSSYSA-N 0 0 188.198 1.211 10 30 ADEERN N#CCc1cc2c(cn1)CCC2 238552067 573877298 /nfs/dbraw/zinc/87/72/98/573877298.db2.gz UWQOQPPORHWMCX-UHFFFAOYSA-N 0 0 158.204 1.636 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)c1cncn1C 715040116 573877327 /nfs/dbraw/zinc/87/73/27/573877327.db2.gz YNADLXGYJBFXKW-PSASIEDQSA-N 0 0 180.251 1.666 10 30 ADEERN CC1CC(=O)C=CC(=O)C1 238176316 573877368 /nfs/dbraw/zinc/87/73/68/573877368.db2.gz INGYKKBXBVHFAP-UHFFFAOYSA-N 0 0 138.166 1.111 10 30 ADEERN CC(C)(C)[C@H](N)c1nnc(CC#N)o1 238176728 573877399 /nfs/dbraw/zinc/87/73/99/573877399.db2.gz RUWPDMDPOJGANB-SSDOTTSWSA-N 0 0 194.238 1.182 10 30 ADEERN COCCON=Cc1cccnc1 308460334 573877400 /nfs/dbraw/zinc/87/74/00/573877400.db2.gz HESCOGKAJGAVJT-UHFFFAOYSA-N 0 0 180.207 1.079 10 30 ADEERN Cc1ccc(C(C#N)C#N)cc1O 238552140 573877412 /nfs/dbraw/zinc/87/74/12/573877412.db2.gz ZTCONQNTGDKQJJ-UHFFFAOYSA-N 0 0 172.187 1.831 10 30 ADEERN CCC#CC[C@H]1C(=O)CC[C@@H]1CC=O 238176109 573877436 /nfs/dbraw/zinc/87/74/36/573877436.db2.gz JOKZOXRRLISJPZ-GHMZBOCLSA-N 0 0 192.258 1.974 10 30 ADEERN C=C(CCO)[C@@H]1CCCOC1 258170461 573877448 /nfs/dbraw/zinc/87/74/48/573877448.db2.gz LLEAGMAIIJOCSI-SECBINFHSA-N 0 0 156.225 1.352 10 30 ADEERN N#CCc1nccc2cccnc12 238551333 573877459 /nfs/dbraw/zinc/87/74/59/573877459.db2.gz FKKDVMXNGWBKSJ-UHFFFAOYSA-N 0 0 169.187 1.696 10 30 ADEERN C[C@H]1O[C@@H]1c1ccc[nH]1 259217285 573877461 /nfs/dbraw/zinc/87/74/61/573877461.db2.gz IZTFVFQWVYHEBO-VDTYLAMSSA-N 0 0 123.155 1.475 10 30 ADEERN CC[C@H](CC#N)N1CC[C@@H](F)C1 689827889 573877483 /nfs/dbraw/zinc/87/74/83/573877483.db2.gz YKQJXRZLHXLAIS-RKDXNWHRSA-N 0 0 170.231 1.722 10 30 ADEERN C[C@]1(c2ccoc2)CC(=O)C=CO1 87307663 573877486 /nfs/dbraw/zinc/87/74/86/573877486.db2.gz JQZTVBHYOIRVNG-SNVBAGLBSA-N 0 0 178.187 1.998 10 30 ADEERN Cc1cc([N+](=O)[O-])c(C)nc1C#N 238551671 573877666 /nfs/dbraw/zinc/87/76/66/573877666.db2.gz HIDRMGFVDMBZSB-UHFFFAOYSA-N 0 0 177.163 1.478 10 30 ADEERN CCc1ccsc1CN/C(N)=N/O 87311415 573877670 /nfs/dbraw/zinc/87/76/70/573877670.db2.gz RPWXBKJLFOQKAK-UHFFFAOYSA-N 0 0 199.279 1.104 10 30 ADEERN CCC#CC[C@@H]1OC(C)(C)O[C@@H]1C=O 238175956 573877690 /nfs/dbraw/zinc/87/76/90/573877690.db2.gz DEQXBSRLFZGXIN-VHSXEESVSA-N 0 0 196.246 1.509 10 30 ADEERN COC(=O)N(C)C1CCC(C#N)CC1 258980667 573877731 /nfs/dbraw/zinc/87/77/31/573877731.db2.gz ARKPMOHLNXAXBK-UHFFFAOYSA-N 0 0 196.250 1.767 10 30 ADEERN CC[C@@H](C#N)NC(=O)NC1CCCC1 87312169 573877736 /nfs/dbraw/zinc/87/77/36/573877736.db2.gz LRIWAYYIXDTTBN-QMMMGPOBSA-N 0 0 195.266 1.530 10 30 ADEERN N#Cc1nccc([N+](=O)[O-])c1C(F)F 238551319 573877743 /nfs/dbraw/zinc/87/77/43/573877743.db2.gz IWBJOYLZZGQPMK-UHFFFAOYSA-N 0 0 199.116 1.799 10 30 ADEERN C/C=C(/C)[C@H](O)C#C[C@H](O)/C(C)=C\C 308460550 573877769 /nfs/dbraw/zinc/87/77/69/573877769.db2.gz KSVRULBNMMWYDP-PIIHFJDGSA-N 0 0 194.274 1.644 10 30 ADEERN O=C[C@@]1(F)CCCC(=O)C1 238551190 573877773 /nfs/dbraw/zinc/87/77/73/573877773.db2.gz LTGGQIABUOCNEZ-SSDOTTSWSA-N 0 0 144.145 1.037 10 30 ADEERN C[C@@H](CC#N)NC(=O)NC1CCCC1 87312203 573877820 /nfs/dbraw/zinc/87/78/20/573877820.db2.gz BLEXXGJZRORCKE-QMMMGPOBSA-N 0 0 195.266 1.530 10 30 ADEERN N#CCc1cc2c(cn1)COC2 238552087 573877830 /nfs/dbraw/zinc/87/78/30/573877830.db2.gz YBRADIMSWDWFPS-UHFFFAOYSA-N 0 0 160.176 1.178 10 30 ADEERN CC(C)(C#N)NC(=O)C1(C)CCCC1 87316544 573877842 /nfs/dbraw/zinc/87/78/42/573877842.db2.gz WGSHQYMUBKPNAY-UHFFFAOYSA-N 0 0 194.278 1.985 10 30 ADEERN CCC[C@@H](C)OC[C@@H]1CO1 101825354 573877845 /nfs/dbraw/zinc/87/78/45/573877845.db2.gz QGJIHMFIXIWYAY-HTQZYQBOSA-N 0 0 144.214 1.590 10 30 ADEERN C[C@@H]1O[C@@H]1c1ccc[nH]1 259217277 573877849 /nfs/dbraw/zinc/87/78/49/573877849.db2.gz IZTFVFQWVYHEBO-FSPLSTOPSA-N 0 0 123.155 1.475 10 30 ADEERN CC[C@@H](CC#N)N1CC[C@H](F)C1 689827886 573877893 /nfs/dbraw/zinc/87/78/93/573877893.db2.gz YKQJXRZLHXLAIS-IUCAKERBSA-N 0 0 170.231 1.722 10 30 ADEERN CCc1ncnc(CCC#N)c1C 259575953 573877979 /nfs/dbraw/zinc/87/79/79/573877979.db2.gz DQXUAJIIEMFGKW-UHFFFAOYSA-N 0 0 175.235 1.804 10 30 ADEERN C[C@@H](CC#N)CC(=O)C1CC1 76578223 573879911 /nfs/dbraw/zinc/87/99/11/573879911.db2.gz ZTPKPCGKTBWAAQ-ZETCQYMHSA-N 0 0 151.209 1.905 10 30 ADEERN N#Cc1ccn2nccc2c1F 238556051 573879920 /nfs/dbraw/zinc/87/99/20/573879920.db2.gz YAGNYEJFMIFVQG-UHFFFAOYSA-N 0 0 161.139 1.345 10 30 ADEERN NC(=O)C[C@@H]1O[C@H]1c1ccccc1 238554001 573879928 /nfs/dbraw/zinc/87/99/28/573879928.db2.gz QOUDZWZPYOWCQN-WPRPVWTQSA-N 0 0 177.203 1.002 10 30 ADEERN CSCCNc1n[nH]cc1C#N 306758123 573879194 /nfs/dbraw/zinc/87/91/94/573879194.db2.gz UILVQCBSBAMWSR-UHFFFAOYSA-N 0 0 182.252 1.056 10 30 ADEERN N#Cc1cc2cc[nH]c2nc1F 238552981 573879249 /nfs/dbraw/zinc/87/92/49/573879249.db2.gz OCYMAETVXPJIIH-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1cccc2nc(C=O)cn12 259575958 573879274 /nfs/dbraw/zinc/87/92/74/573879274.db2.gz DQZGDBNNJGHBHA-UHFFFAOYSA-N 0 0 171.159 1.018 10 30 ADEERN Cc1nc(N=[N+]=[N-])nc(NC(C)C)n1 238165792 573879280 /nfs/dbraw/zinc/87/92/80/573879280.db2.gz HTTJXILOFOPWOT-UHFFFAOYSA-N 0 0 193.214 1.942 10 30 ADEERN C=C[C@H](C)ON[C@@H](C)C[C@H]1CCOC1 689863119 573879325 /nfs/dbraw/zinc/87/93/25/573879325.db2.gz HCWNHXGXZIQVKW-GARJFASQSA-N 0 0 199.294 1.897 10 30 ADEERN O=C[C@H]1C[C@@H](C=O)c2cccc(F)c21 238552686 573879401 /nfs/dbraw/zinc/87/94/01/573879401.db2.gz VPGFAIBYFRJHEB-JGVFFNPUSA-N 0 0 192.189 1.794 10 30 ADEERN CN=CNc1ccc(Cl)cn1 225032050 573879435 /nfs/dbraw/zinc/87/94/35/573879435.db2.gz QAABHQXCDUWQCB-UHFFFAOYSA-N 0 0 169.615 1.805 10 30 ADEERN Cc1ccc(/C=N/O)nc1 101780422 573879471 /nfs/dbraw/zinc/87/94/71/573879471.db2.gz LSBIPUMDFGJKNI-WEVVVXLNSA-N 0 0 136.154 1.198 10 30 ADEERN C#Cc1ccc(C(=O)C(F)(F)F)cn1 238553046 573879482 /nfs/dbraw/zinc/87/94/82/573879482.db2.gz 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/nfs/dbraw/zinc/87/96/90/573879690.db2.gz BHRZDPHJVZWOHK-UHFFFAOYSA-N 0 0 187.246 1.984 10 30 ADEERN Cc1nc(C)c([C@@H](O)CC#N)o1 259575907 573879703 /nfs/dbraw/zinc/87/97/03/573879703.db2.gz DQLKNXLAOHTMNM-ZETCQYMHSA-N 0 0 166.180 1.239 10 30 ADEERN CN=C(C)Nc1nccs1 225032841 573879759 /nfs/dbraw/zinc/87/97/59/573879759.db2.gz JDLYQXVUNPEPEX-UHFFFAOYSA-N 0 0 155.226 1.603 10 30 ADEERN C[N@@H+]1CCC[C@H](c2cc(C#N)no2)C1 259217546 573879798 /nfs/dbraw/zinc/87/97/98/573879798.db2.gz JDBABGQBNJVJCJ-QMMMGPOBSA-N 0 0 191.234 1.355 10 30 ADEERN C=C[C@@H](NN)c1ccnc(C)c1 235756950 573879810 /nfs/dbraw/zinc/87/98/10/573879810.db2.gz CBUAJDPQLIIEGA-SECBINFHSA-N 0 0 163.224 1.080 10 30 ADEERN CN(C(=O)C(C)(C)C#N)c1cc[nH]c1 258982780 573879819 /nfs/dbraw/zinc/87/98/19/573879819.db2.gz PRVOIRVMBGOIIO-UHFFFAOYSA-N 0 0 191.234 1.527 10 30 ADEERN CCC[C@H](C)OC[C@@H]1CO1 101825359 573879830 /nfs/dbraw/zinc/87/98/30/573879830.db2.gz QGJIHMFIXIWYAY-JGVFFNPUSA-N 0 0 144.214 1.590 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NCc1cnco1 84415063 573879855 /nfs/dbraw/zinc/87/98/55/573879855.db2.gz SHBALYFKGOOQLA-SCZZXKLOSA-N 0 0 191.234 1.456 10 30 ADEERN O=CC(c1ccncc1)C(F)(F)F 238553742 573879864 /nfs/dbraw/zinc/87/98/64/573879864.db2.gz QZLGBEFUPAYRDM-ZETCQYMHSA-N 0 0 189.136 1.926 10 30 ADEERN Cc1cc(N(C)CC=O)ccc1F 258982228 573880370 /nfs/dbraw/zinc/88/03/70/573880370.db2.gz YDRSJYZMHCREOD-UHFFFAOYSA-N 0 0 181.210 1.769 10 30 ADEERN O=C[C@@H]1C[C@@H](C=O)c2c(F)cccc21 238552669 573880401 /nfs/dbraw/zinc/88/04/01/573880401.db2.gz VPGFAIBYFRJHEB-YUMQZZPRSA-N 0 0 192.189 1.794 10 30 ADEERN CCC#C[C@@H]1CCCC[C@H]1O 238177965 573880406 /nfs/dbraw/zinc/88/04/06/573880406.db2.gz WRDSOUXYJYZGIY-NXEZZACHSA-N 0 0 152.237 1.951 10 30 ADEERN CC1(C)CC(=O)C2=C(C1)O[C@@H](O)CC2 238177702 573880426 /nfs/dbraw/zinc/88/04/26/573880426.db2.gz BHGYVCQKVLXFFO-SNVBAGLBSA-N 0 0 196.246 1.758 10 30 ADEERN CC(C)(C)[C@H](O)C#CC1CC1 238178152 573880431 /nfs/dbraw/zinc/88/04/31/573880431.db2.gz 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/nfs/dbraw/zinc/88/05/88/573880588.db2.gz GRFBSWUQANAWKP-VXGBXAGGSA-N 0 0 188.226 1.952 10 30 ADEERN Cc1cn2cc(C#N)sc2n1 238553878 573880621 /nfs/dbraw/zinc/88/06/21/573880621.db2.gz NUPQUNGXWXZOGN-UHFFFAOYSA-N 0 0 163.205 1.576 10 30 ADEERN O=C[C@H]1C[C@H]1C(=O)c1ccc(F)cc1 238553965 573880628 /nfs/dbraw/zinc/88/06/28/573880628.db2.gz NGLJTWYJEOICDL-PSASIEDQSA-N 0 0 192.189 1.843 10 30 ADEERN CCC[C@H](C)OC[C@H]1CO1 101825370 573880671 /nfs/dbraw/zinc/88/06/71/573880671.db2.gz QGJIHMFIXIWYAY-YUMQZZPRSA-N 0 0 144.214 1.590 10 30 ADEERN O=C1C=C2CCN=C2C=C1Cl 238552734 573880696 /nfs/dbraw/zinc/88/06/96/573880696.db2.gz SZUGHJOAZBRGGV-UHFFFAOYSA-N 0 0 167.595 1.463 10 30 ADEERN N#CCCNc1ccc2[nH]cnc2c1 258981867 573880702 /nfs/dbraw/zinc/88/07/02/573880702.db2.gz WKXCPZOBAKZPRK-UHFFFAOYSA-N 0 0 186.218 1.888 10 30 ADEERN CCNC(=O)CC[C@@H](C#N)C(C)C 76580672 573880725 /nfs/dbraw/zinc/88/07/25/573880725.db2.gz RAUZMOZFIQJANE-VIFPVBQESA-N 0 0 182.267 1.698 10 30 ADEERN CC[C@@H](C#N)CC(=O)N(C)C 76579739 573880812 /nfs/dbraw/zinc/88/08/12/573880812.db2.gz YEPXRTGEVWRWQO-SSDOTTSWSA-N 0 0 154.213 1.014 10 30 ADEERN CC(C)(C)[C@H](O)C#Cc1ccccn1 238178342 573880814 /nfs/dbraw/zinc/88/08/14/573880814.db2.gz ANVGSHRWGGHCAS-LLVKDONJSA-N 0 0 189.258 1.840 10 30 ADEERN CO[C@@H](C=O)C/C=C\Br 215394833 573880816 /nfs/dbraw/zinc/88/08/16/573880816.db2.gz RCKGLTDDNCIULV-FNMXCOMKSA-N 0 0 193.040 1.499 10 30 ADEERN CCC#C[C@@H]1CCCC[C@@H]1O 238177939 573880821 /nfs/dbraw/zinc/88/08/21/573880821.db2.gz WRDSOUXYJYZGIY-ZJUUUORDSA-N 0 0 152.237 1.951 10 30 ADEERN N#CC1(N)C[C@H]2CC=CC[C@@H]2C1 238553591 573880849 /nfs/dbraw/zinc/88/08/49/573880849.db2.gz RNXNYSRUQIQOQL-RKDXNWHRSA-N 0 0 162.236 1.584 10 30 ADEERN CNC(=O)C[C@@H](C#N)c1ccco1 76580463 573880870 /nfs/dbraw/zinc/88/08/70/573880870.db2.gz YCFJAWRKSYXPGJ-ZETCQYMHSA-N 0 0 178.191 1.023 10 30 ADEERN C[C@H]1O[C@H]1c1ccc[nH]1 259217282 573880871 /nfs/dbraw/zinc/88/08/71/573880871.db2.gz IZTFVFQWVYHEBO-IYSWYEEDSA-N 0 0 123.155 1.475 10 30 ADEERN C=C[C@H](C)ON[C@H](C)C[C@@H]1CCOC1 689863135 573880894 /nfs/dbraw/zinc/88/08/94/573880894.db2.gz HCWNHXGXZIQVKW-VWYCJHECSA-N 0 0 199.294 1.897 10 30 ADEERN CC1([C@](C)(C#N)C(N)=O)CCCCC1 238178892 573880899 /nfs/dbraw/zinc/88/08/99/573880899.db2.gz DEGKHSDMWZLXQA-LLVKDONJSA-N 0 0 194.278 1.972 10 30 ADEERN CC(=O)C1=C[C@@H](C(C)C)OC1 238178639 573880908 /nfs/dbraw/zinc/88/09/08/573880908.db2.gz BAWAAGPMLMIYDA-VIFPVBQESA-N 0 0 154.209 1.557 10 30 ADEERN CC1(C)CC(=O)C=C[C@@H]1CO 238178912 573880920 /nfs/dbraw/zinc/88/09/20/573880920.db2.gz BAJKVXAMGOHDMD-SSDOTTSWSA-N 0 0 154.209 1.150 10 30 ADEERN C=CCC[C@@H](CO)C1(C)OCCO1 238178491 573880946 /nfs/dbraw/zinc/88/09/46/573880946.db2.gz OWWLGSGLDCMRPY-VIFPVBQESA-N 0 0 186.251 1.324 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NCc1cnco1 84415066 573880991 /nfs/dbraw/zinc/88/09/91/573880991.db2.gz SHBALYFKGOOQLA-WCBMZHEXSA-N 0 0 191.234 1.456 10 30 ADEERN N#Cc1sccc1[C@@H]([NH3+])CC(=O)[O-] 306349485 573881000 /nfs/dbraw/zinc/88/10/00/573881000.db2.gz VAOUZXONGORDTE-LURJTMIESA-N 0 0 196.231 1.094 10 30 ADEERN C=CCC[C@H](CO)C1(C)OCCO1 238177578 573881021 /nfs/dbraw/zinc/88/10/21/573881021.db2.gz OWWLGSGLDCMRPY-SECBINFHSA-N 0 0 186.251 1.324 10 30 ADEERN C#CC[C@H](C)F 80115368 573881022 /nfs/dbraw/zinc/88/10/22/573881022.db2.gz NVSHTDHEJUESKS-YFKPBYRVSA-N 0 0 86.109 1.368 10 30 ADEERN CC(C)[C@H]1OCCC[C@H](C=O)O1 238178858 573881056 /nfs/dbraw/zinc/88/10/56/573881056.db2.gz ZBLPIFRSLMSUFV-BDAKNGLRSA-N 0 0 172.224 1.363 10 30 ADEERN C#C[C@H](OC(C)=O)c1cccc(O)c1 238177424 573881064 /nfs/dbraw/zinc/88/10/64/573881064.db2.gz NTGPTMYFBBOVSE-NSHDSACASA-N 0 0 190.198 1.630 10 30 ADEERN CC1(C)CC(=O)C2=C(C1)NCC2 238177508 573881092 /nfs/dbraw/zinc/88/10/92/573881092.db2.gz VPLRQFBRPVYSKO-UHFFFAOYSA-N 0 0 165.236 1.623 10 30 ADEERN C#CCOCC#C[C@H](O)C1(C)CCC1 238177921 573881112 /nfs/dbraw/zinc/88/11/12/573881112.db2.gz DEGIXJMNZQJTTN-NSHDSACASA-N 0 0 192.258 1.191 10 30 ADEERN N#CCc1cncc(-c2ccccn2)n1 259624717 573881143 /nfs/dbraw/zinc/88/11/43/573881143.db2.gz HPJRFXXKUCRGFN-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NCc1cnco1 84415069 573881174 /nfs/dbraw/zinc/88/11/74/573881174.db2.gz SHBALYFKGOOQLA-WPRPVWTQSA-N 0 0 191.234 1.456 10 30 ADEERN CC1(C)CC(=O)C=C(C#CCO)C1 238177807 573883869 /nfs/dbraw/zinc/88/38/69/573883869.db2.gz UAGBLZPUNYSXQA-UHFFFAOYSA-N 0 0 178.231 1.298 10 30 ADEERN C=C[C@H](C)Nc1nc[n-]c(=O)c1Cl 165929223 573883919 /nfs/dbraw/zinc/88/39/19/573883919.db2.gz WUFHMBMTJBBPDM-YFKPBYRVSA-N 0 0 199.641 1.410 10 30 ADEERN CCSCCN=Nc1ccncc1 393568385 573883936 /nfs/dbraw/zinc/88/39/36/573883936.db2.gz SEJROPLMBJZSAE-UHFFFAOYSA-N 0 0 195.291 1.654 10 30 ADEERN C#CCCC#C[C@H](O)C1(C)CCC1 238177849 573883958 /nfs/dbraw/zinc/88/39/58/573883958.db2.gz ZDXFHLRYFVKHAY-NSHDSACASA-N 0 0 176.259 1.954 10 30 ADEERN C#CCCCc1cccnc1N 69944236 573883959 /nfs/dbraw/zinc/88/39/59/573883959.db2.gz QDYWGXDITUKQRG-UHFFFAOYSA-N 0 0 160.220 1.620 10 30 ADEERN N#Cc1cc(C(F)F)cnc1[N+](=O)[O-] 238554956 573883965 /nfs/dbraw/zinc/88/39/65/573883965.db2.gz XRQPINNKRCVVFD-UHFFFAOYSA-N 0 0 199.116 1.799 10 30 ADEERN O=C[C@H](O)c1ccc(Cl)s1 87335564 573883271 /nfs/dbraw/zinc/88/32/71/573883271.db2.gz YEJLVMPETSVKMS-BYPYZUCNSA-N 0 0 176.624 1.634 10 30 ADEERN CC(=O)O[C@@H](C#N)C1=CCCCC1 238177548 573883291 /nfs/dbraw/zinc/88/32/91/573883291.db2.gz UUOZYZMYMFPZID-JTQLQIEISA-N 0 0 179.219 1.942 10 30 ADEERN CC1=C[C@@H]2CC=C[C@H]2C1=O 238178265 573883314 /nfs/dbraw/zinc/88/33/14/573883314.db2.gz YMCXOGXGPAXVQN-JGVFFNPUSA-N 0 0 134.178 1.708 10 30 ADEERN C=C(COCC)[C@]1(O)CCSC1 387580255 573883320 /nfs/dbraw/zinc/88/33/20/573883320.db2.gz MQJDFDGQADWFSJ-VIFPVBQESA-N 0 0 188.292 1.447 10 30 ADEERN CCCS(=O)(=O)C1(C#N)CCC1 259220579 573883322 /nfs/dbraw/zinc/88/33/22/573883322.db2.gz MIMYPPCVWXGZHD-UHFFFAOYSA-N 0 0 187.264 1.257 10 30 ADEERN C[C@@](O)(C=O)c1ccc(Cl)s1 87335577 573883330 /nfs/dbraw/zinc/88/33/30/573883330.db2.gz HIAICLKRONCDDI-SSDOTTSWSA-N 0 0 190.651 1.808 10 30 ADEERN O=C[C@H]1CCC[C@@H]1F 102065531 573883344 /nfs/dbraw/zinc/88/33/44/573883344.db2.gz ANUGPNRJXAMKNN-RITPCOANSA-N 0 0 116.135 1.324 10 30 ADEERN C=CCC[C@@H](C=O)C1(C)OCCO1 238177487 573883353 /nfs/dbraw/zinc/88/33/53/573883353.db2.gz BQMHYBJOGAZWLN-VIFPVBQESA-N 0 0 184.235 1.531 10 30 ADEERN CC(C)=N[C@@H](C(N)=O)c1ccccc1 238178865 573883378 /nfs/dbraw/zinc/88/33/78/573883378.db2.gz HRJSAJVEXDLUQY-SNVBAGLBSA-N 0 0 190.246 1.694 10 30 ADEERN CC(C)(C)[C@H]1OC[C@@H](CC#N)O1 258985230 573883393 /nfs/dbraw/zinc/88/33/93/573883393.db2.gz YWLMHZHIQRYUCT-SFYZADRCSA-N 0 0 169.224 1.688 10 30 ADEERN CC1(C)CC(=O)C=C(OC=O)C1 238178473 573883397 /nfs/dbraw/zinc/88/33/97/573883397.db2.gz DQTORDLIGCHFBV-UHFFFAOYSA-N 0 0 168.192 1.432 10 30 ADEERN O=C[C@@H](F)c1ccc2c(c1)OCCO2 257891864 573883465 /nfs/dbraw/zinc/88/34/65/573883465.db2.gz XHGHQIWHRUPOBE-MRVPVSSYSA-N 0 0 196.177 1.667 10 30 ADEERN CC[C@H](C#N)CC[C@H](C)O 80299659 573883502 /nfs/dbraw/zinc/88/35/02/573883502.db2.gz PZDNJWXREFKKJQ-YUMQZZPRSA-N 0 0 141.214 1.697 10 30 ADEERN CCc1c[nH]c([C@@H](C#N)CC)n1 258985611 573883513 /nfs/dbraw/zinc/88/35/13/573883513.db2.gz AHIRDOCYBXRVJM-SSDOTTSWSA-N 0 0 163.224 1.989 10 30 ADEERN CCC[C@H](C#N)C(C)=O 84425911 573883530 /nfs/dbraw/zinc/88/35/30/573883530.db2.gz HDBFGYFHJXUVFB-SSDOTTSWSA-N 0 0 125.171 1.515 10 30 ADEERN CCC[C@@H](C#N)C(C)=O 84425910 573883615 /nfs/dbraw/zinc/88/36/15/573883615.db2.gz HDBFGYFHJXUVFB-ZETCQYMHSA-N 0 0 125.171 1.515 10 30 ADEERN C#CCOCC#C[C@@H](O)C1(C)CCC1 238178727 573883627 /nfs/dbraw/zinc/88/36/27/573883627.db2.gz DEGIXJMNZQJTTN-LLVKDONJSA-N 0 0 192.258 1.191 10 30 ADEERN CC1(C)CC(=O)C=C[C@@]1(C)CO 238178973 573883651 /nfs/dbraw/zinc/88/36/51/573883651.db2.gz PIBPNTFNXCMTPS-JTQLQIEISA-N 0 0 168.236 1.540 10 30 ADEERN C=C1c2ccccc2[C@H](O)[C@H]1C(C)=O 238177438 573883655 /nfs/dbraw/zinc/88/36/55/573883655.db2.gz GRFBSWUQANAWKP-NEPJUHHUSA-N 0 0 188.226 1.952 10 30 ADEERN CCC#C[C@H]1CCC[C@H]1O 238178772 573883661 /nfs/dbraw/zinc/88/36/61/573883661.db2.gz CFFBDZNWWWSDQM-DTWKUNHWSA-N 0 0 138.210 1.561 10 30 ADEERN CCC[C@@H](C#N)C(=O)CC 84426136 573883665 /nfs/dbraw/zinc/88/36/65/573883665.db2.gz WEUZTWQFIWOUHN-ZETCQYMHSA-N 0 0 139.198 1.905 10 30 ADEERN CC(C)[C@@H]1C=CC(=O)CO1 238178557 573883666 /nfs/dbraw/zinc/88/36/66/573883666.db2.gz FNYCQZPWDOFANF-QMMMGPOBSA-N 0 0 140.182 1.167 10 30 ADEERN CC(C)[C@H]1OCCC[C@@H](C=O)O1 238178778 573883691 /nfs/dbraw/zinc/88/36/91/573883691.db2.gz ZBLPIFRSLMSUFV-IUCAKERBSA-N 0 0 172.224 1.363 10 30 ADEERN CCC#C[C@H]1CCC[C@@H]1O 238178715 573883740 /nfs/dbraw/zinc/88/37/40/573883740.db2.gz CFFBDZNWWWSDQM-IUCAKERBSA-N 0 0 138.210 1.561 10 30 ADEERN C=C1C(=O)CC1(C)C 238177425 573883754 /nfs/dbraw/zinc/88/37/54/573883754.db2.gz XNBVGAUKYIUVTM-UHFFFAOYSA-N 0 0 110.156 1.542 10 30 ADEERN C=C[C@H]1C(=O)CO[C@@H]1C(C)C 238178585 573883796 /nfs/dbraw/zinc/88/37/96/573883796.db2.gz IWHVPDDBHFRZGU-IONNQARKSA-N 0 0 154.209 1.413 10 30 ADEERN CCC[C@@H](C#N)C(=O)C1CC1 84426654 573883802 /nfs/dbraw/zinc/88/38/02/573883802.db2.gz UAZDODUPSSVVAR-QMMMGPOBSA-N 0 0 151.209 1.905 10 30 ADEERN C=CC(=O)C[C@@H](O)C(C)(C)C 238179060 573883810 /nfs/dbraw/zinc/88/38/10/573883810.db2.gz BLBYRIYRGVKSLU-MRVPVSSYSA-N 0 0 156.225 1.539 10 30 ADEERN O=C[C@@H](O)c1ccc(Cl)s1 87335562 573883811 /nfs/dbraw/zinc/88/38/11/573883811.db2.gz YEJLVMPETSVKMS-SCSAIBSYSA-N 0 0 176.624 1.634 10 30 ADEERN Cc1c[nH]nc1-c1occc1C#N 259579739 573885232 /nfs/dbraw/zinc/88/52/32/573885232.db2.gz FAHRPZMQXRPFLX-UHFFFAOYSA-N 0 0 173.175 1.850 10 30 ADEERN CC/C(C)=C/C#CCO 238179717 573885250 /nfs/dbraw/zinc/88/52/50/573885250.db2.gz OELKATJIIDFFCI-SOFGYWHQSA-N 0 0 124.183 1.338 10 30 ADEERN COc1ccc([C@H]2O[C@H]2C=O)cc1 144916223 573885266 /nfs/dbraw/zinc/88/52/66/573885266.db2.gz UCJODLFJINHIOS-VHSXEESVSA-N 0 0 178.187 1.334 10 30 ADEERN Cc1cc(-c2ccc[nH]2)nc(C#N)n1 259219240 573885279 /nfs/dbraw/zinc/88/52/79/573885279.db2.gz XUTLCQRNBCSUEX-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN C=C(CCO)C[C@H]1CCOC1 258172840 573885314 /nfs/dbraw/zinc/88/53/14/573885314.db2.gz LPHVVNYLXYBVRY-SECBINFHSA-N 0 0 156.225 1.352 10 30 ADEERN Cc1cn2nccc2cc1C#N 238555104 573885318 /nfs/dbraw/zinc/88/53/18/573885318.db2.gz SGKIKKTUEPRLMG-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN C=CC[C@@H](C)[C@]1(C(=O)[O-])CCC[NH2+]C1 715043578 573885340 /nfs/dbraw/zinc/88/53/40/573885340.db2.gz NRNVUSHLKIEQCS-KOLCDFICSA-N 0 0 197.278 1.653 10 30 ADEERN CC1=C[C@H](O)c2ccccc2C1=O 238182226 573885373 /nfs/dbraw/zinc/88/53/73/573885373.db2.gz VHACDEWUDOZLQC-JTQLQIEISA-N 0 0 174.199 1.863 10 30 ADEERN N/C(=N\O)c1cc2ccc(F)cc2o1 144904500 573885378 /nfs/dbraw/zinc/88/53/78/573885378.db2.gz NFGZFDMCAVOHBA-UHFFFAOYSA-N 0 0 194.165 1.666 10 30 ADEERN C=CC[C@H](C)[C@]1(C(=O)[O-])CCC[NH2+]C1 715043583 573885405 /nfs/dbraw/zinc/88/54/05/573885405.db2.gz NRNVUSHLKIEQCS-ONGXEEELSA-N 0 0 197.278 1.653 10 30 ADEERN C=C(C[C@@H](C)CC(C)=O)C(N)=O 144791731 573885447 /nfs/dbraw/zinc/88/54/47/573885447.db2.gz DQQBGPSYVDEBJH-ZCFIWIBFSA-N 0 0 169.224 1.033 10 30 ADEERN Cc1c[nH]c(/C=N/O)c1C 238555265 573885468 /nfs/dbraw/zinc/88/54/68/573885468.db2.gz NMUJKVZAKVZOAE-RUDMXATFSA-N 0 0 138.170 1.440 10 30 ADEERN C#CC[C@H]([NH2+]CC)c1ncccc1F 131589722 573885469 /nfs/dbraw/zinc/88/54/69/573885469.db2.gz CCJWYWVKVYNYEO-JTQLQIEISA-N 0 0 192.237 1.895 10 30 ADEERN CC[C@H](C#N)CC[C@@H](C)O 80299655 573885522 /nfs/dbraw/zinc/88/55/22/573885522.db2.gz PZDNJWXREFKKJQ-SFYZADRCSA-N 0 0 141.214 1.697 10 30 ADEERN Cc1n[nH]cc1-c1nc(C#N)co1 259579706 573885526 /nfs/dbraw/zinc/88/55/26/573885526.db2.gz DZZBSOMMVVTDOG-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN O=C[C@]1(C(F)(F)C(F)(F)F)CO1 238554791 573885529 /nfs/dbraw/zinc/88/55/29/573885529.db2.gz KQCOIRNLJLQBNP-GSVOUGTGSA-N 0 0 190.067 1.152 10 30 ADEERN Cc1cn2cnc(CC#N)c2o1 238554638 573885535 /nfs/dbraw/zinc/88/55/35/573885535.db2.gz CHUOLSBVUDJPPM-UHFFFAOYSA-N 0 0 161.164 1.302 10 30 ADEERN C/C(=N\O)[C@@H](C)NCc1ccccn1 144783558 573885558 /nfs/dbraw/zinc/88/55/58/573885558.db2.gz JTQMRSOPZZINLW-AHWGFSDVSA-N 0 0 193.250 1.410 10 30 ADEERN C=CC[C@](C)(CO)C(C)=O 238180102 573885590 /nfs/dbraw/zinc/88/55/90/573885590.db2.gz DFGYVYGNIBOGKH-MRVPVSSYSA-N 0 0 142.198 1.150 10 30 ADEERN C#CC[C@@H]1CCCC[C@@H]1C(N)=O 238560591 573885613 /nfs/dbraw/zinc/88/56/13/573885613.db2.gz GPBOKSHJDXOFEH-BDAKNGLRSA-N 0 0 165.236 1.301 10 30 ADEERN C=C(CCO)C[C@@H]1CCOC1 258172842 573885645 /nfs/dbraw/zinc/88/56/45/573885645.db2.gz LPHVVNYLXYBVRY-VIFPVBQESA-N 0 0 156.225 1.352 10 30 ADEERN CC1(C)CCC(C=O)=C(O)C1 144915181 573885648 /nfs/dbraw/zinc/88/56/48/573885648.db2.gz JYMPAXQWCBYRRS-ZETCQYMHSA-N 0 0 154.209 1.581 10 30 ADEERN CC(C)n1cc(C#N)c2cncnc21 238182201 573885674 /nfs/dbraw/zinc/88/56/74/573885674.db2.gz KYJHLZSXTAOVOE-UHFFFAOYSA-N 0 0 186.218 1.884 10 30 ADEERN C=CC[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)OC 238372206 573885735 /nfs/dbraw/zinc/88/57/35/573885735.db2.gz ISCDZRPCSDRXBO-UTLUCORTSA-N 0 0 198.262 1.513 10 30 ADEERN N#Cc1cc2c(cc1Cl)OCC2=O 238554683 573885760 /nfs/dbraw/zinc/88/57/60/573885760.db2.gz GRTBSLSZFCXDCO-UHFFFAOYSA-N 0 0 193.589 1.787 10 30 ADEERN Nc1cc(CCC=O)cc(F)c1F 259577216 573885783 /nfs/dbraw/zinc/88/57/83/573885783.db2.gz XUWSOJWTWJZJRK-UHFFFAOYSA-N 0 0 185.173 1.679 10 30 ADEERN C=C(C[N@H+]1CCCCC[C@H]1C)C(=O)[O-] 69945206 573885870 /nfs/dbraw/zinc/88/58/70/573885870.db2.gz AQEKLGXNDREHNC-SNVBAGLBSA-N 0 0 197.278 1.892 10 30 ADEERN C[C@H](CO)COc1cccc(C#N)c1 135518204 573890068 /nfs/dbraw/zinc/89/00/68/573890068.db2.gz SBSBXPXSJYHPTR-SECBINFHSA-N 0 0 191.230 1.565 10 30 ADEERN CC[C@H](CC#N)n1ccnc1C#N 87338549 573890071 /nfs/dbraw/zinc/89/00/71/573890071.db2.gz MHEGAMBWYIBVGH-MRVPVSSYSA-N 0 0 174.207 1.620 10 30 ADEERN CCOC(=O)c1cc(F)cc(C#N)n1 307130157 573890099 /nfs/dbraw/zinc/89/00/99/573890099.db2.gz QZVPQBNGCNYQNK-UHFFFAOYSA-N 0 0 194.165 1.269 10 30 ADEERN C[C@H]1CN(C(C)(C)C#N)C(=O)N1C 259221273 573890111 /nfs/dbraw/zinc/89/01/11/573890111.db2.gz BYSDQMQDNZTSQF-ZETCQYMHSA-N 0 0 181.239 1.044 10 30 ADEERN COC(=O)c1nccc(C#N)c1C 307130177 573890119 /nfs/dbraw/zinc/89/01/19/573890119.db2.gz REGKQYUYIGQSMB-UHFFFAOYSA-N 0 0 176.175 1.048 10 30 ADEERN C[C@@H](CC#N)n1ccnc1C#N 87338538 573889430 /nfs/dbraw/zinc/88/94/30/573889430.db2.gz XSJQRJIQCKNAHK-ZETCQYMHSA-N 0 0 160.180 1.229 10 30 ADEERN C=C1C(C)(C)O[C@H](O)C1(C)C 238189401 573889436 /nfs/dbraw/zinc/88/94/36/573889436.db2.gz MBEHSECCOSJZJM-ZETCQYMHSA-N 0 0 156.225 1.696 10 30 ADEERN C=C(CC)CC(=O)c1ncc[nH]1 87339410 573889517 /nfs/dbraw/zinc/88/95/17/573889517.db2.gz DDVPJCJXLWXYSL-UHFFFAOYSA-N 0 0 164.208 1.949 10 30 ADEERN C=CC[C@@H]1OC(C)(C)O[C@H]1C=O 238181216 573889521 /nfs/dbraw/zinc/88/95/21/573889521.db2.gz WJGUDOXFVULDOZ-YUMQZZPRSA-N 0 0 170.208 1.282 10 30 ADEERN N#C[C@H]1CCCc2cnncc21 238562667 573889554 /nfs/dbraw/zinc/88/95/54/573889554.db2.gz UOGXOPCVOLCMJA-SSDOTTSWSA-N 0 0 159.192 1.420 10 30 ADEERN CC(C)C#C[C@@H]1[C@H]2CCC(=O)[C@@H]12 238181772 573889636 /nfs/dbraw/zinc/88/96/36/573889636.db2.gz MHEUWHKUZAJNTA-KKZNHRDASA-N 0 0 162.232 1.871 10 30 ADEERN C=CC[N@@H+](C)C1CCC(C(=O)[O-])CC1 259223223 573889693 /nfs/dbraw/zinc/88/96/93/573889693.db2.gz KLWWVEKNTNDCRY-UHFFFAOYSA-N 0 0 197.278 1.748 10 30 ADEERN CC[C@H](C#N)n1ccnc1C#N 87338559 573889709 /nfs/dbraw/zinc/88/97/09/573889709.db2.gz NZUIRCJJHCGNJI-SSDOTTSWSA-N 0 0 160.180 1.229 10 30 ADEERN N#Cc1nccn1[C@@H]1CCC[C@@H]1C#N 87338550 573889718 /nfs/dbraw/zinc/88/97/18/573889718.db2.gz AEUBUZOFHQZJHJ-RKDXNWHRSA-N 0 0 186.218 1.620 10 30 ADEERN CC(C)Nc1cnccc1C#N 84427452 573889775 /nfs/dbraw/zinc/88/97/75/573889775.db2.gz HKKFWKMIMIDVKK-UHFFFAOYSA-N 0 0 161.208 1.774 10 30 ADEERN CC[C@@H](C#N)n1ccnc1C#N 87338557 573889776 /nfs/dbraw/zinc/88/97/76/573889776.db2.gz NZUIRCJJHCGNJI-ZETCQYMHSA-N 0 0 160.180 1.229 10 30 ADEERN Cc1c[nH]c([C@H](C#N)C(C)C)n1 259220994 573889815 /nfs/dbraw/zinc/88/98/15/573889815.db2.gz ZIEWEQFMXGGTJH-MRVPVSSYSA-N 0 0 163.224 1.981 10 30 ADEERN CCOC(=O)[C@H](C#N)c1cccs1 44197772 573889841 /nfs/dbraw/zinc/88/98/41/573889841.db2.gz RWOSBOAONXFDCE-SSDOTTSWSA-N 0 0 195.243 1.918 10 30 ADEERN N#Cc1c[nH]nc1-c1cc[nH]c1 84427255 573889845 /nfs/dbraw/zinc/88/98/45/573889845.db2.gz SWAFYNQVDLYXDH-UHFFFAOYSA-N 0 0 158.164 1.276 10 30 ADEERN CC1CCC2(CC1)O[C@@H]2C=O 238180908 573889868 /nfs/dbraw/zinc/88/98/68/573889868.db2.gz MFXREKLCCHAVHL-QJAFJHJLSA-N 0 0 154.209 1.533 10 30 ADEERN CC(C)(C)C#C/C=C(\C=C\CO)CO 144933406 573889917 /nfs/dbraw/zinc/88/99/17/573889917.db2.gz NRQSVEIZZFKKBK-YXJPLFFZSA-N 0 0 194.274 1.503 10 30 ADEERN C=C[C@@H](C)C(=O)[C@@H]1CCC[C@@H](C)[NH2+]1 144980370 573889926 /nfs/dbraw/zinc/88/99/26/573889926.db2.gz YSZYDBAIVJHJRQ-BBBLOLIVSA-N 0 0 181.279 1.908 10 30 ADEERN N#CCC[C@@H]1Cc2cc(N)ccc2O1 144997361 573889942 /nfs/dbraw/zinc/88/99/42/573889942.db2.gz YCSWTDJCZQSVPU-SNVBAGLBSA-N 0 0 188.230 1.876 10 30 ADEERN C#CCCCn1nc(C)cc1C 125391899 573893820 /nfs/dbraw/zinc/89/38/20/573893820.db2.gz DGXAZNCYPCEUCL-UHFFFAOYSA-N 0 0 162.236 1.913 10 30 ADEERN CC/C(C)=N/N1CCOC1=O 238180526 573893192 /nfs/dbraw/zinc/89/31/92/573893192.db2.gz WDLCDTVKFUHNLJ-SOFGYWHQSA-N 0 0 156.185 1.225 10 30 ADEERN CC(C)(C#N)CNc1ccc[nH]1 258986281 573893266 /nfs/dbraw/zinc/89/32/66/573893266.db2.gz WXWSLDGMGQLFCE-UHFFFAOYSA-N 0 0 163.224 1.976 10 30 ADEERN N#Cc1nccn1CCCS 87344635 573893272 /nfs/dbraw/zinc/89/32/72/573893272.db2.gz QFFRWNSYQPMCNY-UHFFFAOYSA-N 0 0 167.237 1.075 10 30 ADEERN C[C@@H](C#N)[C@@H]1Cc2cc(N)ccc2O1 144996354 573893382 /nfs/dbraw/zinc/89/33/82/573893382.db2.gz XYFDKRZRTCTSFW-CPCISQLKSA-N 0 0 188.230 1.732 10 30 ADEERN C=C[C@@H]([NH3+])c1c(O)cccc1O 238563275 573893422 /nfs/dbraw/zinc/89/34/22/573893422.db2.gz WCZPQZNBOKHEFC-ZCFIWIBFSA-N 0 0 165.192 1.284 10 30 ADEERN O=CCCn1sc(Cl)cc1=O 144929647 573893496 /nfs/dbraw/zinc/89/34/96/573893496.db2.gz MCDVHGJMGYPILU-UHFFFAOYSA-N 0 0 191.639 1.152 10 30 ADEERN Cc1cc(-n2c(C#N)cnc2C)no1 259223162 573893542 /nfs/dbraw/zinc/89/35/42/573893542.db2.gz BMQMWLUKYVXDRF-UHFFFAOYSA-N 0 0 188.190 1.349 10 30 ADEERN N#Cc1ccncc1NC1CC1 84427336 573893570 /nfs/dbraw/zinc/89/35/70/573893570.db2.gz SFTKSXLISYQHNQ-UHFFFAOYSA-N 0 0 159.192 1.528 10 30 ADEERN N#Cc1nccn1C/C=C/CS 87344649 573893571 /nfs/dbraw/zinc/89/35/71/573893571.db2.gz IKKIDAMLVTZVNX-OWOJBTEDSA-N 0 0 179.248 1.241 10 30 ADEERN C[C@H](C#N)c1cccnn1 259223725 573893582 /nfs/dbraw/zinc/89/35/82/573893582.db2.gz ROXOGBRVEUYAHT-ZCFIWIBFSA-N 0 0 133.154 1.104 10 30 ADEERN C=CC[C@H](C)[C@@H](O)c1cn(C)nc1C 715048525 573893597 /nfs/dbraw/zinc/89/35/97/573893597.db2.gz YMNXEXHJFSORKD-GZMMTYOYSA-N 0 0 194.278 1.974 10 30 ADEERN CC1CCC2(CC1)O[C@H]2C=O 238180935 573893628 /nfs/dbraw/zinc/89/36/28/573893628.db2.gz MFXREKLCCHAVHL-MGURRDGZSA-N 0 0 154.209 1.533 10 30 ADEERN CCC(=O)[C@H](C#N)c1ccncc1 84443979 573893657 /nfs/dbraw/zinc/89/36/57/573893657.db2.gz IYBRDCGZFXQACZ-SECBINFHSA-N 0 0 174.203 1.668 10 30 ADEERN C=C[C@@](C)(O)C1(C)CC1 87365419 573893690 /nfs/dbraw/zinc/89/36/90/573893690.db2.gz GVEBPCWJNAZVAG-MRVPVSSYSA-N 0 0 126.199 1.724 10 30 ADEERN CCCc1n[nH]cc1C#N 84426060 573893766 /nfs/dbraw/zinc/89/37/66/573893766.db2.gz KSUUDFHPZGOFKQ-UHFFFAOYSA-N 0 0 135.170 1.234 10 30 ADEERN C=C[C@@H]1OC(C)(C)O[C@@]1(C)C=O 238180838 573893784 /nfs/dbraw/zinc/89/37/84/573893784.db2.gz MSTORQMIQGDEDQ-CBAPKCEASA-N 0 0 170.208 1.282 10 30 ADEERN CC(C)C#CC(O)C#CC(C)C 238180984 573893798 /nfs/dbraw/zinc/89/37/98/573893798.db2.gz ANTBOPPLMIBCAI-UHFFFAOYSA-N 0 0 164.248 1.666 10 30 ADEERN N#Cc1ncc(C(F)F)c(F)c1N 238563235 573894968 /nfs/dbraw/zinc/89/49/68/573894968.db2.gz NWCFOKKVEFCOKM-UHFFFAOYSA-N 0 0 187.124 1.612 10 30 ADEERN N#Cc1c(C[NH3+])cnc(C(F)F)c1[O-] 238563364 573895019 /nfs/dbraw/zinc/89/50/19/573895019.db2.gz WHDHZGLDYXILGK-UHFFFAOYSA-N 0 0 199.160 1.055 10 30 ADEERN N#C[C@@H]1Cc2c(F)cccc2O1 259227676 573895026 /nfs/dbraw/zinc/89/50/26/573895026.db2.gz BFGZTNKPBIJCRM-LURJTMIESA-N 0 0 163.151 1.653 10 30 ADEERN N#Cc1c(N)noc1C1CCCC1 84444648 573895039 /nfs/dbraw/zinc/89/50/39/573895039.db2.gz OEYZJCPSASEKPV-UHFFFAOYSA-N 0 0 177.207 1.786 10 30 ADEERN C=CC[C@]1(C)N=C(C)C[C@H]1O 238173875 573895769 /nfs/dbraw/zinc/89/57/69/573895769.db2.gz WCSGNLFIJJTGCF-BDAKNGLRSA-N 0 0 153.225 1.547 10 30 ADEERN C=CC[C@@H](C)[C@H](O)c1cn(C)nc1C 715048535 573895082 /nfs/dbraw/zinc/89/50/82/573895082.db2.gz YMNXEXHJFSORKD-KCJUWKMLSA-N 0 0 194.278 1.974 10 30 ADEERN CCC(=O)[C@@H](C#N)c1cccnc1 84443970 573895083 /nfs/dbraw/zinc/89/50/83/573895083.db2.gz KYLAEIFZFJMILB-VIFPVBQESA-N 0 0 174.203 1.668 10 30 ADEERN C[C@H](O)[C@H](C)Nc1ccnc(C#N)c1 306352366 573895102 /nfs/dbraw/zinc/89/51/02/573895102.db2.gz AESDJOJIZKIUPR-YUMQZZPRSA-N 0 0 191.234 1.134 10 30 ADEERN C=C[C@@H]([NH3+])c1c(N)ccnc1Cl 238562915 573895155 /nfs/dbraw/zinc/89/51/55/573895155.db2.gz UJJCGCPFBVTUOC-RXMQYKEDSA-N 0 0 183.642 1.503 10 30 ADEERN C=C(C)[C@@H]1OC(=O)N[C@@H]1C(C)C 238173979 573895166 /nfs/dbraw/zinc/89/51/66/573895166.db2.gz WCWCYKIOIFHOTH-SFYZADRCSA-N 0 0 169.224 1.696 10 30 ADEERN COCCC(N)=NOCC1CCC1 308460886 573895168 /nfs/dbraw/zinc/89/51/68/573895168.db2.gz HLQGIVLYMTURMO-UHFFFAOYSA-N 0 0 186.255 1.112 10 30 ADEERN CCC(=O)[C@H](C#N)c1cccnc1 84443974 573895213 /nfs/dbraw/zinc/89/52/13/573895213.db2.gz KYLAEIFZFJMILB-SECBINFHSA-N 0 0 174.203 1.668 10 30 ADEERN CCC[S@+](C)CCC(=O)[O-] 145047928 573895214 /nfs/dbraw/zinc/89/52/14/573895214.db2.gz MDHQWUYQDLUCFV-SNVBAGLBSA-O 0 0 163.262 1.119 10 30 ADEERN Cc1ccc([C@@](C)(F)C=O)o1 258519304 573895265 /nfs/dbraw/zinc/89/52/65/573895265.db2.gz MDQSVGXKDSAJTF-QMMMGPOBSA-N 0 0 156.156 1.972 10 30 ADEERN C[C@@H](O)[C@@H](C)Nc1ccnc(C#N)c1 306352361 573895300 /nfs/dbraw/zinc/89/53/00/573895300.db2.gz AESDJOJIZKIUPR-HTQZYQBOSA-N 0 0 191.234 1.134 10 30 ADEERN C=NOCc1ccccc1 102300243 573895315 /nfs/dbraw/zinc/89/53/15/573895315.db2.gz YEUNNNXEJUBNCO-UHFFFAOYSA-N 0 0 135.166 1.819 10 30 ADEERN COc1ccc(C)cc1[C@H](N)C=O 259224664 573895325 /nfs/dbraw/zinc/89/53/25/573895325.db2.gz HAIZPCBKPQQNNE-SECBINFHSA-N 0 0 179.219 1.202 10 30 ADEERN CC#CC[NH2+][C@H](C)Cc1ccncc1 131609431 573895332 /nfs/dbraw/zinc/89/53/32/573895332.db2.gz UPNGEESGIBMEIP-LLVKDONJSA-N 0 0 188.274 1.626 10 30 ADEERN N#Cc1ccccc1NC1CC(O)C1 84444001 573895338 /nfs/dbraw/zinc/89/53/38/573895338.db2.gz LGQVMTIPYHBOKS-UHFFFAOYSA-N 0 0 188.230 1.493 10 30 ADEERN CCCCN1C[C@@H](C#N)CCC1=O 259223915 573895375 /nfs/dbraw/zinc/89/53/75/573895375.db2.gz RRESEKDALPPKSX-SECBINFHSA-N 0 0 180.251 1.549 10 30 ADEERN C=C1CC(C)(C)[C@@H](O)C/C1=C/OC=O 238174713 573895445 /nfs/dbraw/zinc/89/54/45/573895445.db2.gz MGEJUESCEAEAGP-MBACFSSFSA-N 0 0 196.246 1.780 10 30 ADEERN CC(C)=Cc1nnc([C@H](N)CS)o1 238174770 573895451 /nfs/dbraw/zinc/89/54/51/573895451.db2.gz CLEBHMPXKNYVFN-ZCFIWIBFSA-N 0 0 199.279 1.422 10 30 ADEERN N#Cc1c(N)noc1-c1cccs1 84452566 573895475 /nfs/dbraw/zinc/89/54/75/573895475.db2.gz FRAMIMXBRPIPPX-UHFFFAOYSA-N 0 0 191.215 1.857 10 30 ADEERN CC(C)(O)C1=CC2(CC2)CC1=O 238174441 573895519 /nfs/dbraw/zinc/89/55/19/573895519.db2.gz WJDFUDXTIQCZRI-UHFFFAOYSA-N 0 0 166.220 1.437 10 30 ADEERN C=CC[C@@H](C=O)CC1(C)OCCO1 238174029 573895533 /nfs/dbraw/zinc/89/55/33/573895533.db2.gz SENGYRQGTCJECO-SECBINFHSA-N 0 0 184.235 1.531 10 30 ADEERN O=C(c1ccc(Cl)s1)[C@H]1CO1 259228044 573895563 /nfs/dbraw/zinc/89/55/63/573895563.db2.gz OQQOFGQTLACSEC-SCSAIBSYSA-N 0 0 188.635 1.983 10 30 ADEERN Cc1ccc(-c2[nH]nc(N)c2C#N)o1 84450925 573895582 /nfs/dbraw/zinc/89/55/82/573895582.db2.gz LBMIIRXYSPHBGM-UHFFFAOYSA-N 0 0 188.190 1.432 10 30 ADEERN C=C(CO)C(=O)N[C@H](CC)C(C)C 393568700 573895589 /nfs/dbraw/zinc/89/55/89/573895589.db2.gz YTWZDXVFBYRRRK-SECBINFHSA-N 0 0 185.267 1.086 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1C=O 80405375 573895735 /nfs/dbraw/zinc/89/57/35/573895735.db2.gz FIADXQPEFMYIGT-NKWVEPMBSA-N 0 0 123.155 1.125 10 30 ADEERN C=CCCC1=NN(C)C(=O)C1C=O 238539627 573896723 /nfs/dbraw/zinc/89/67/23/573896723.db2.gz HMDOXOZDVKTSSP-UHFFFAOYSA-N 0 0 180.207 1.057 10 30 ADEERN C=CC[C@]1(C)C(=O)N[C@H](C(C)C)C1=O 238174327 573896729 /nfs/dbraw/zinc/89/67/29/573896729.db2.gz 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CO[C@@H]1[C@@H](C#N)[C@@H]1c1ccccc1 259581504 573916876 /nfs/dbraw/zinc/91/68/76/573916876.db2.gz KHULEEKLECMPAB-GARJFASQSA-N 0 0 173.215 1.939 10 30 ADEERN N#CCC[C@@H]1SCCCC1=O 259581538 573916883 /nfs/dbraw/zinc/91/68/83/573916883.db2.gz KHZMRIBOGBHDHA-QMMMGPOBSA-N 0 0 169.249 1.755 10 30 ADEERN N#CCNC(=O)OCc1ccco1 258520860 573916885 /nfs/dbraw/zinc/91/68/85/573916885.db2.gz GEVAGJKAXHRXDN-UHFFFAOYSA-N 0 0 180.163 1.029 10 30 ADEERN N#CCCC1=N[C@@H]2CCC[C@@H]2O1 259581391 573916893 /nfs/dbraw/zinc/91/68/93/573916893.db2.gz FGYYTDMEFHBLFD-SFYZADRCSA-N 0 0 164.208 1.640 10 30 ADEERN C=CCOC(=O)N(C)C(C)C 393597471 573916896 /nfs/dbraw/zinc/91/68/96/573916896.db2.gz KLTFGJCGZPNSIF-UHFFFAOYSA-N 0 0 157.213 1.649 10 30 ADEERN N[C@@H](C=O)c1ccc2c(c1)CCCO2 259236269 573916907 /nfs/dbraw/zinc/91/69/07/573916907.db2.gz HNXBDARHLJANJP-JTQLQIEISA-N 0 0 191.230 1.210 10 30 ADEERN CC1=C(C#CCCO)CCCC1=O 238185546 573916918 /nfs/dbraw/zinc/91/69/18/573916918.db2.gz DCHAJXRBVBLPIR-UHFFFAOYSA-N 0 0 178.231 1.442 10 30 ADEERN N#C[C@@H]1CNC[C@@H](c2ccccc2)O1 80903201 573916972 /nfs/dbraw/zinc/91/69/72/573916972.db2.gz BJUPHQOKGDRDMD-MNOVXSKESA-N 0 0 188.230 1.240 10 30 ADEERN C=CCCC(=O)C#N 80917648 573916998 /nfs/dbraw/zinc/91/69/98/573916998.db2.gz GRWKWGISVKCIQB-UHFFFAOYSA-N 0 0 109.128 1.045 10 30 ADEERN CCOC[C@@H](C)N[C@H](C#N)CC 44723295 573917019 /nfs/dbraw/zinc/91/70/19/573917019.db2.gz VLQWDALBWBQHEO-BDAKNGLRSA-N 0 0 170.256 1.303 10 30 ADEERN CCN1C(=O)C[C@H](C#N)C1(C)C 259236129 573917051 /nfs/dbraw/zinc/91/70/51/573917051.db2.gz LHMVLGCBVLYCGR-SSDOTTSWSA-N 0 0 166.224 1.157 10 30 ADEERN CC(C)OC(C)(C)CC=O 238185253 573917076 /nfs/dbraw/zinc/91/70/76/573917076.db2.gz WEAFXEGTHLILMD-UHFFFAOYSA-N 0 0 144.214 1.779 10 30 ADEERN C=C[C@]1(C(C)=O)CCCC[C@@H]1O 238184215 573917109 /nfs/dbraw/zinc/91/71/09/573917109.db2.gz WMORTUOIMFRVTC-VHSXEESVSA-N 0 0 168.236 1.683 10 30 ADEERN CO[C@H](C=O)c1ccccc1C 80864410 573917117 /nfs/dbraw/zinc/91/71/17/573917117.db2.gz SSSORJRSELYZGF-SNVBAGLBSA-N 0 0 164.204 1.881 10 30 ADEERN CO[C@H]1[C@H](c2ccccc2)[C@@H]1C#N 259581515 573917127 /nfs/dbraw/zinc/91/71/27/573917127.db2.gz KHULEEKLECMPAB-HBNTYKKESA-N 0 0 173.215 1.939 10 30 ADEERN COCCN=NC(C)[C@H]1CC1(C)C 393495605 573917133 /nfs/dbraw/zinc/91/71/33/573917133.db2.gz PJXGKNXHEWPWDG-SECBINFHSA-N 0 0 184.283 1.644 10 30 ADEERN CC(C)[C@@H]1CN(C(C)(C)C#N)C(=O)N1 259236795 573917141 /nfs/dbraw/zinc/91/71/41/573917141.db2.gz CSPWBMNDFVTPFY-QMMMGPOBSA-N 0 0 195.266 1.338 10 30 ADEERN CC#CC(=C=C(C)CO)CC 238185481 573917155 /nfs/dbraw/zinc/91/71/55/573917155.db2.gz UDMJFJBDIMBNIK-UHFFFAOYSA-N 0 0 150.221 1.884 10 30 ADEERN N#CCCC1=N[C@@H]2CCC[C@H]2O1 259581384 573917187 /nfs/dbraw/zinc/91/71/87/573917187.db2.gz FGYYTDMEFHBLFD-HTQZYQBOSA-N 0 0 164.208 1.640 10 30 ADEERN C#CC(C)(C)C(=O)C(C)C 238186563 573919052 /nfs/dbraw/zinc/91/90/52/573919052.db2.gz RXKGKOPBKGDKPV-UHFFFAOYSA-N 0 0 138.210 1.871 10 30 ADEERN C=CC[C@H](C)[C@]1(O)CO[C@@H](C)[C@@H]1C 715059145 573919054 /nfs/dbraw/zinc/91/90/54/573919054.db2.gz YICINTLOOCDYOK-XWLWVQCSSA-N 0 0 184.279 1.985 10 30 ADEERN O=C[C@]1(O)CCc2c(Cl)cccc21 257899443 573918359 /nfs/dbraw/zinc/91/83/59/573918359.db2.gz YNMMQMMHZMPPSW-SNVBAGLBSA-N 0 0 196.633 1.673 10 30 ADEERN CN(C)c1ncncc1SCC#N 205823162 573918401 /nfs/dbraw/zinc/91/84/01/573918401.db2.gz KGOFTIUHQZDGGE-UHFFFAOYSA-N 0 0 194.263 1.158 10 30 ADEERN C[C@@]1(c2cc[nH]c2)C[C@H]1C#N 259008048 573918429 /nfs/dbraw/zinc/91/84/29/573918429.db2.gz NVBNUBSLZZVGIJ-IUCAKERBSA-N 0 0 146.193 1.816 10 30 ADEERN COc1c(C#N)cnc2[nH]ccc12 306809088 573918453 /nfs/dbraw/zinc/91/84/53/573918453.db2.gz QYQSBZWPQWTFFD-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN N#Cc1cccc(C2(O)CC2)c1 257940665 573918500 /nfs/dbraw/zinc/91/85/00/573918500.db2.gz DBIYKJQNSRNTAS-UHFFFAOYSA-N 0 0 159.188 1.540 10 30 ADEERN O=CCOc1cccc2c1OCCO2 197133572 573918539 /nfs/dbraw/zinc/91/85/39/573918539.db2.gz QWWJVWBLWUBNJT-UHFFFAOYSA-N 0 0 194.186 1.036 10 30 ADEERN CC[C@@H]1OCC[C@H](O)[C@@H]1CC#N 259582370 573918611 /nfs/dbraw/zinc/91/86/11/573918611.db2.gz KLLCJZVOUOCDBP-CIUDSAMLSA-N 0 0 169.224 1.076 10 30 ADEERN COC1=CO[C@H]2CC[C@@H](CCC=O)[C@@H]12 238388830 573918651 /nfs/dbraw/zinc/91/86/51/573918651.db2.gz FUAQOKYFZFRORO-WCABBAIRSA-N 0 0 196.246 1.878 10 30 ADEERN CC1=C(OC(C)C)[C@](C)(O)C1=O 238186004 573918709 /nfs/dbraw/zinc/91/87/09/573918709.db2.gz YNZXNYBJZXWNND-SECBINFHSA-N 0 0 170.208 1.019 10 30 ADEERN CCc1ccc(C=NNC2CC2)o1 308463324 573918713 /nfs/dbraw/zinc/91/87/13/573918713.db2.gz IFWYOCCBMWQVHR-UHFFFAOYSA-N 0 0 178.235 1.928 10 30 ADEERN C=C(CO)[C@@H](C)O[C@H]1CCCCO1 214481716 573918797 /nfs/dbraw/zinc/91/87/97/573918797.db2.gz MEZRBDFBOCMIIU-ZJUUUORDSA-N 0 0 186.251 1.467 10 30 ADEERN C[C@H](S)C(=O)Nc1cccnc1 84826996 573918811 /nfs/dbraw/zinc/91/88/11/573918811.db2.gz DGBCBLVXGIRTPS-LURJTMIESA-N 0 0 182.248 1.338 10 30 ADEERN CCCCC[C@H](C=O)OC(C)=O 150239622 573918870 /nfs/dbraw/zinc/91/88/70/573918870.db2.gz WFLFUADTXULQFY-SECBINFHSA-N 0 0 172.224 1.697 10 30 ADEERN C=CC[C@H](C)[C@]1(O)CO[C@H](C)[C@@H]1C 715059144 573918871 /nfs/dbraw/zinc/91/88/71/573918871.db2.gz YICINTLOOCDYOK-UKKRHICBSA-N 0 0 184.279 1.985 10 30 ADEERN N#CC[C@@H](N)c1ccc2[nH]cnc2c1 259006635 573918894 /nfs/dbraw/zinc/91/88/94/573918894.db2.gz HIHCDWOGYRXLMQ-MRVPVSSYSA-N 0 0 186.218 1.476 10 30 ADEERN N#CCc1ccc(NC[C@@H]2CO2)cc1 145080007 573918987 /nfs/dbraw/zinc/91/89/87/573918987.db2.gz LMUBMHXIUSXVCD-LLVKDONJSA-N 0 0 188.230 1.563 10 30 ADEERN C=CC[C@H](C)[C@]1(O)CO[C@H](C)[C@H]1C 715059142 573918990 /nfs/dbraw/zinc/91/89/90/573918990.db2.gz YICINTLOOCDYOK-LNFKQOIKSA-N 0 0 184.279 1.985 10 30 ADEERN CC(C)OC1=C(C(C)(C)C)C(=O)[C@@H]1O 238185915 573921086 /nfs/dbraw/zinc/92/10/86/573921086.db2.gz MQWLOAGMMIBBOM-VIFPVBQESA-N 0 0 198.262 1.655 10 30 ADEERN CC1(C)O[C@@H]2C(=O)C=C[C@@]2(C)O1 238186803 573921108 /nfs/dbraw/zinc/92/11/08/573921108.db2.gz TWQRQVWWYRDIDR-VXNVDRBHSA-N 0 0 168.192 1.036 10 30 ADEERN C=C[C@H](NN)c1c(C)cccc1C 235800324 573920266 /nfs/dbraw/zinc/92/02/66/573920266.db2.gz FRDXNQLZNPQGKJ-JTQLQIEISA-N 0 0 176.263 1.994 10 30 ADEERN N#CC[C@H](N)c1ccc2[nH]cnc2c1 259006641 573920279 /nfs/dbraw/zinc/92/02/79/573920279.db2.gz HIHCDWOGYRXLMQ-QMMMGPOBSA-N 0 0 186.218 1.476 10 30 ADEERN Cc1ccc(F)cc1[C@H](O)CC=O 235805859 573921139 /nfs/dbraw/zinc/92/11/39/573921139.db2.gz MNMFHLFTDBDWFG-SNVBAGLBSA-N 0 0 182.194 1.757 10 30 ADEERN CC(C)C(=O)C(C)(C)C#N 238186605 573920296 /nfs/dbraw/zinc/92/02/96/573920296.db2.gz BYTHUPCSEYWFMZ-UHFFFAOYSA-N 0 0 139.198 1.761 10 30 ADEERN CC[C@@H](C#N)NCCCCOC 44658580 573920376 /nfs/dbraw/zinc/92/03/76/573920376.db2.gz JJFVBHUGFXGUGR-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN Cc1nc(-c2cc(C#N)on2)ns1 259581997 573920509 /nfs/dbraw/zinc/92/05/09/573920509.db2.gz YYLPEPQOJYCHPW-UHFFFAOYSA-N 0 0 192.203 1.373 10 30 ADEERN Cc1noc(CCC#N)c1N 259582288 573920513 /nfs/dbraw/zinc/92/05/13/573920513.db2.gz KKHUGTXFOMSOHY-UHFFFAOYSA-N 0 0 151.169 1.021 10 30 ADEERN CC(C)C(=O)C(C)(C)CC=O 238186893 573920628 /nfs/dbraw/zinc/92/06/28/573920628.db2.gz VAXPRRNROLZGFH-UHFFFAOYSA-N 0 0 156.225 1.827 10 30 ADEERN C=CC[C@H](C)[C@@]1(O)CO[C@@H](C)C1 715065442 573920665 /nfs/dbraw/zinc/92/06/65/573920665.db2.gz VUAFRUXNBXQIBD-GUBZILKMSA-N 0 0 170.252 1.739 10 30 ADEERN CC#CC[C@@H](O)[C@H]1CC12CCOCC2 690073205 573920678 /nfs/dbraw/zinc/92/06/78/573920678.db2.gz NEPPUNNZOWHXTM-GHMZBOCLSA-N 0 0 194.274 1.577 10 30 ADEERN N#CCCc1nc(-c2ccc[nH]2)c[nH]1 259007614 573920682 /nfs/dbraw/zinc/92/06/82/573920682.db2.gz CTOCBAGGKNDXTH-UHFFFAOYSA-N 0 0 186.218 1.861 10 30 ADEERN CC1=C(C)[C@@H](C(C)C)C(C=O)=C1O 238185947 573920794 /nfs/dbraw/zinc/92/07/94/573920794.db2.gz ZPQKRSJNRIIZTB-VHSXEESVSA-N 0 0 180.247 1.993 10 30 ADEERN CC[C@@H]1OCC[C@@H](O)[C@H]1CC#N 259582373 573920810 /nfs/dbraw/zinc/92/08/10/573920810.db2.gz KLLCJZVOUOCDBP-HLTSFMKQSA-N 0 0 169.224 1.076 10 30 ADEERN CC(C)OC1=C(C(C)(C)C)C(=O)[C@H]1O 238185951 573920864 /nfs/dbraw/zinc/92/08/64/573920864.db2.gz MQWLOAGMMIBBOM-SECBINFHSA-N 0 0 198.262 1.655 10 30 ADEERN CC1(C)O[C@@]12C(=O)Nc1ccccc12 238186081 573920936 /nfs/dbraw/zinc/92/09/36/573920936.db2.gz AOEADMKXHWWVMK-NSHDSACASA-N 0 0 189.214 1.643 10 30 ADEERN C=C(CO)[C@H](C)O[C@H]1CCCCO1 214481658 573920952 /nfs/dbraw/zinc/92/09/52/573920952.db2.gz MEZRBDFBOCMIIU-UWVGGRQHSA-N 0 0 186.251 1.467 10 30 ADEERN C=CCCC[C@H](NN)[C@H]1C[C@H]1C 253007365 573921008 /nfs/dbraw/zinc/92/10/08/573921008.db2.gz OKQHVOBDDWPLRC-UTLUCORTSA-N 0 0 168.284 1.831 10 30 ADEERN CC(=O)/C=C/c1cnsc1 145081650 573921029 /nfs/dbraw/zinc/92/10/29/573921029.db2.gz BAGSJPOXKRMTIW-NSCUHMNNSA-N 0 0 153.206 1.745 10 30 ADEERN C[C@]1(c2cc[nH]c2)C[C@H]1C#N 259008045 573921055 /nfs/dbraw/zinc/92/10/55/573921055.db2.gz NVBNUBSLZZVGIJ-DTWKUNHWSA-N 0 0 146.193 1.816 10 30 ADEERN CC1=Cc2[nH]c(=O)c(C#N)c(C)c2C1 238185944 573922041 /nfs/dbraw/zinc/92/20/41/573922041.db2.gz GHEYIWMUNNKCFO-UHFFFAOYSA-N 0 0 186.214 1.514 10 30 ADEERN C=CC[C@H]1C(=O)[C@@H](C)N1C(C)C 238186078 573922099 /nfs/dbraw/zinc/92/20/99/573922099.db2.gz GUFZCDKETSTVTN-BDAKNGLRSA-N 0 0 167.252 1.613 10 30 ADEERN CC(C)(O)[C@@H]1CC[C@@]1(C)C=O 238185877 573922130 /nfs/dbraw/zinc/92/21/30/573922130.db2.gz SFMLTPRQXXSEBP-CBAPKCEASA-N 0 0 156.225 1.373 10 30 ADEERN Cn1c(C#N)c(N)c2sccc21 259581995 573922153 /nfs/dbraw/zinc/92/21/53/573922153.db2.gz YYKMWFFAUHJUDO-UHFFFAOYSA-N 0 0 177.232 1.694 10 30 ADEERN CC(=O)[C@]12C=CC(=O)C=C1CCC2 238186108 573922366 /nfs/dbraw/zinc/92/23/66/573922366.db2.gz JVEDGJKXFDBLCD-NSHDSACASA-N 0 0 176.215 1.811 10 30 ADEERN CCc1c(C#N)cn(C)c1C=O 259582238 573922373 /nfs/dbraw/zinc/92/23/73/573922373.db2.gz KJGXOKBCIJGXCP-UHFFFAOYSA-N 0 0 162.192 1.272 10 30 ADEERN CO[C@@](C)(C=O)Cc1cccc(F)c1 257900454 573922396 /nfs/dbraw/zinc/92/23/96/573922396.db2.gz YRPKRLSMGQILKS-LLVKDONJSA-N 0 0 196.221 1.972 10 30 ADEERN N#CCc1cnn(C2CSC2)c1 257901378 573922506 /nfs/dbraw/zinc/92/25/06/573922506.db2.gz OXJAWTKNPBTNBE-UHFFFAOYSA-N 0 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Cc1cccc2c1O[C@@H](C#N)CN2 87505364 573932552 /nfs/dbraw/zinc/93/25/52/573932552.db2.gz LHYQWTQLVNJPTF-QMMMGPOBSA-N 0 0 174.203 1.692 10 30 ADEERN C=C1C=C(C)C[C@@H](CO)C1 238215559 573932560 /nfs/dbraw/zinc/93/25/60/573932560.db2.gz PFHARBAZCOIQHJ-VIFPVBQESA-N 0 0 138.210 1.891 10 30 ADEERN C=CCN(CC)C(=O)c1csnn1 308465684 573932572 /nfs/dbraw/zinc/93/25/72/573932572.db2.gz IZMLYXSKAPPBLR-UHFFFAOYSA-N 0 0 197.263 1.186 10 30 ADEERN Cc1cccc2c1O[C@H](C#N)CN2 87505360 573932587 /nfs/dbraw/zinc/93/25/87/573932587.db2.gz LHYQWTQLVNJPTF-MRVPVSSYSA-N 0 0 174.203 1.692 10 30 ADEERN CC(C)[C@H](C#N)C(=O)NCC1CC1 44808994 573932598 /nfs/dbraw/zinc/93/25/98/573932598.db2.gz GWAUJRBDSJZXIW-VIFPVBQESA-N 0 0 180.251 1.308 10 30 ADEERN COC[C@](Cl)(C#N)C(C)C 87498541 573932603 /nfs/dbraw/zinc/93/26/03/573932603.db2.gz MJOKDKRNLNEISD-SSDOTTSWSA-N 0 0 161.632 1.790 10 30 ADEERN COC[C@]1(C(C)C)CC(=O)C=CO1 87499258 573933768 /nfs/dbraw/zinc/93/37/68/573933768.db2.gz NNTAAXUJPBOYAH-JTQLQIEISA-N 0 0 184.235 1.531 10 30 ADEERN Cc1c(-c2cocn2)noc1C#N 259586663 573933805 /nfs/dbraw/zinc/93/38/05/573933805.db2.gz ZMGYPHJBXCLEGI-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN CO[C@H](C=O)CCc1ccc(O)cc1 257909406 573933021 /nfs/dbraw/zinc/93/30/21/573933021.db2.gz ZYFPMSIRSGHMNK-NSHDSACASA-N 0 0 194.230 1.539 10 30 ADEERN COC[C@@H](C#N)C(C)C 87495760 573933044 /nfs/dbraw/zinc/93/30/44/573933044.db2.gz LYSRAQWMZYIKFY-SSDOTTSWSA-N 0 0 127.187 1.429 10 30 ADEERN COC[C@@]1(C(C)C)CO1 87499419 573933837 /nfs/dbraw/zinc/93/38/37/573933837.db2.gz KANWOMUBINSYJE-ZETCQYMHSA-N 0 0 130.187 1.058 10 30 ADEERN CCCc1cc(C#N)cc(=O)[nH]1 306826307 573933095 /nfs/dbraw/zinc/93/30/95/573933095.db2.gz ZZZOUJLFVYTFLL-UHFFFAOYSA-N 0 0 162.192 1.611 10 30 ADEERN C=CCCC(=O)NCc1cnoc1C 585363693 573933113 /nfs/dbraw/zinc/93/31/13/573933113.db2.gz DHECUARJGDICGL-UHFFFAOYSA-N 0 0 194.234 1.565 10 30 ADEERN COC[C@H](C#N)C(C)C 87495764 573933148 /nfs/dbraw/zinc/93/31/48/573933148.db2.gz LYSRAQWMZYIKFY-ZETCQYMHSA-N 0 0 127.187 1.429 10 30 ADEERN CC1(C)C=CC(=O)[C@@H]2C[C@@H]21 238197262 573933152 /nfs/dbraw/zinc/93/31/52/573933152.db2.gz MVRRTMSLUGECCD-RQJHMYQMSA-N 0 0 136.194 1.788 10 30 ADEERN CC[C@@H](C)NC(=O)[C@H](C#N)C(C)C 44808776 573933155 /nfs/dbraw/zinc/93/31/55/573933155.db2.gz OQOFURNDTUEBNU-RKDXNWHRSA-N 0 0 182.267 1.697 10 30 ADEERN CC[C@H](C#N)C(=O)N1C[C@H]2CC[C@@H]1C2 44826126 573933168 /nfs/dbraw/zinc/93/31/68/573933168.db2.gz TVXSRAJANYFWKJ-IVZWLZJFSA-N 0 0 192.262 1.547 10 30 ADEERN CC(C)[C@H](C)CN1C[C@H](C#N)CC1=O 81121537 573933201 /nfs/dbraw/zinc/93/32/01/573933201.db2.gz NSRQQRHYJINXMU-ZJUUUORDSA-N 0 0 194.278 1.651 10 30 ADEERN CCC[C@@H](C=O)CCC=O 224754466 573933204 /nfs/dbraw/zinc/93/32/04/573933204.db2.gz KPOWYHWMVHPFCO-MRVPVSSYSA-N 0 0 142.198 1.581 10 30 ADEERN C=CC[N@H+]1CCC[C@H]1CCC(=O)[O-] 259243557 573933207 /nfs/dbraw/zinc/93/32/07/573933207.db2.gz LVHMOHURJGNOGQ-VIFPVBQESA-N 0 0 183.251 1.502 10 30 ADEERN CC(C)CN(C)C(=O)[C@@H](C#N)C(C)C 44815055 573933220 /nfs/dbraw/zinc/93/32/20/573933220.db2.gz NVZUZPFQBPRIPG-JTQLQIEISA-N 0 0 196.294 1.897 10 30 ADEERN Cc1cnc(-c2nc(C#N)c(C)[nH]2)cn1 259586390 573933268 /nfs/dbraw/zinc/93/32/68/573933268.db2.gz ZIQKVFUIOQYLCN-UHFFFAOYSA-N 0 0 199.217 1.355 10 30 ADEERN CCC[C@@H](C#N)[C@](O)(COC)C(C)C 87501900 573933298 /nfs/dbraw/zinc/93/32/98/573933298.db2.gz ALBTUVDSTZAWDN-QWRGUYRKSA-N 0 0 199.294 1.960 10 30 ADEERN C[C@@H](CS)CN(C)CC(F)F 123132899 573933302 /nfs/dbraw/zinc/93/33/02/573933302.db2.gz JECIZWAARKVBNY-ZCFIWIBFSA-N 0 0 183.267 1.749 10 30 ADEERN CCCN(C)C(=O)[C@@H](C#N)C(C)C 44815033 573933317 /nfs/dbraw/zinc/93/33/17/573933317.db2.gz VKOSHMKPKNCFQG-VIFPVBQESA-N 0 0 182.267 1.651 10 30 ADEERN N#CC1(C(=O)c2ccncc2)CCC1 259242575 573933393 /nfs/dbraw/zinc/93/33/93/573933393.db2.gz ROEUOBWHYCRQKF-UHFFFAOYSA-N 0 0 186.214 1.958 10 30 ADEERN CN1C[C@@H](CC=O)c2c(O)cccc21 257905080 573933412 /nfs/dbraw/zinc/93/34/12/573933412.db2.gz AWIBPQBUZFULLJ-MRVPVSSYSA-N 0 0 191.230 1.515 10 30 ADEERN CCCNC(=O)[C@H](C#N)CCC 44808639 573933414 /nfs/dbraw/zinc/93/34/14/573933414.db2.gz QLXSTTLIHIAERP-QMMMGPOBSA-N 0 0 168.240 1.452 10 30 ADEERN CC(C)CNC(=O)[C@@H](C#N)C(C)C 44808802 573933458 /nfs/dbraw/zinc/93/34/58/573933458.db2.gz PTWUJFDDXGUUHW-VIFPVBQESA-N 0 0 182.267 1.554 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)NCC1CC1 44808993 573933469 /nfs/dbraw/zinc/93/34/69/573933469.db2.gz GWAUJRBDSJZXIW-SECBINFHSA-N 0 0 180.251 1.308 10 30 ADEERN CCCNC(=O)[C@@H](C#N)CCC 44808640 573933514 /nfs/dbraw/zinc/93/35/14/573933514.db2.gz QLXSTTLIHIAERP-MRVPVSSYSA-N 0 0 168.240 1.452 10 30 ADEERN Cc1ccc2c(c1)O[C@@H](C#N)CN2 87504240 573933539 /nfs/dbraw/zinc/93/35/39/573933539.db2.gz OQKQJRGFMRLONJ-QMMMGPOBSA-N 0 0 174.203 1.692 10 30 ADEERN C#CCCOc1nc(Cl)ncc1C 235818643 573933609 /nfs/dbraw/zinc/93/36/09/573933609.db2.gz XGKRJAOMKWVNMY-UHFFFAOYSA-N 0 0 196.637 1.841 10 30 ADEERN CC1(C)C=C2C(=O)CC[C@@H]2CC1=O 238197158 573933642 /nfs/dbraw/zinc/93/36/42/573933642.db2.gz WAECUSIORXRRHP-SSDOTTSWSA-N 0 0 178.231 1.891 10 30 ADEERN CC(C)[C@H](C#N)C(=O)NCC(C)(C)C 44823982 573933654 /nfs/dbraw/zinc/93/36/54/573933654.db2.gz WJTJDJOUQWCNOM-VIFPVBQESA-N 0 0 196.294 1.944 10 30 ADEERN CC1(C)C=CC(=O)[C@H]2C[C@H]21 238197403 573933681 /nfs/dbraw/zinc/93/36/81/573933681.db2.gz MVRRTMSLUGECCD-NKWVEPMBSA-N 0 0 136.194 1.788 10 30 ADEERN CC[C@@H](C#N)NC[C@@](C)(OC)C1CC1 308465514 573933705 /nfs/dbraw/zinc/93/37/05/573933705.db2.gz GBKNFDRRNQPRFU-WDEREUQCSA-N 0 0 196.294 1.693 10 30 ADEERN C=CC(CC)(CC)CO 238210147 573933732 /nfs/dbraw/zinc/93/37/32/573933732.db2.gz JQBYOMAEGLKXGO-UHFFFAOYSA-N 0 0 128.215 1.971 10 30 ADEERN CC(C)CCNC(=O)[C@@H](C#N)C(C)C 44809815 573933733 /nfs/dbraw/zinc/93/37/33/573933733.db2.gz UBEPRBUDELQHRW-JTQLQIEISA-N 0 0 196.294 1.944 10 30 ADEERN Cc1nc([C@@H](N)C#N)c2ccccc2n1 259586085 573936496 /nfs/dbraw/zinc/93/64/96/573936496.db2.gz KWASDVZQVOXOCG-VIFPVBQESA-N 0 0 198.229 1.462 10 30 ADEERN C[C@@H](CC#N)Sc1ncns1 87514118 573936546 /nfs/dbraw/zinc/93/65/46/573936546.db2.gz ZTLRWJGUHLNBJT-YFKPBYRVSA-N 0 0 185.277 1.932 10 30 ADEERN CCO[C@H](C=O)[C@H]1CCC[N@H+](CC)C1 257905491 573936639 /nfs/dbraw/zinc/93/66/39/573936639.db2.gz WKIVFZYTOLGLKN-WDEREUQCSA-N 0 0 199.294 1.322 10 30 ADEERN N#CCCCSc1ncns1 87514126 573936682 /nfs/dbraw/zinc/93/66/82/573936682.db2.gz GLDUPHCTBBRPSQ-UHFFFAOYSA-N 0 0 185.277 1.934 10 30 ADEERN CC1(C)C=C2C(=O)CC[C@H]2CC1=O 238197138 573936686 /nfs/dbraw/zinc/93/66/86/573936686.db2.gz WAECUSIORXRRHP-ZETCQYMHSA-N 0 0 178.231 1.891 10 30 ADEERN C=C(C)[C@@H](NN)c1ccc(OC)nc1 308466175 573936705 /nfs/dbraw/zinc/93/67/05/573936705.db2.gz GKDOGWCKCMHJAD-SNVBAGLBSA-N 0 0 193.250 1.171 10 30 ADEERN O=CCc1nc([C@@H]2CCCCO2)no1 257905669 573936750 /nfs/dbraw/zinc/93/67/50/573936750.db2.gz DXXNHKODGVINMH-ZETCQYMHSA-N 0 0 196.206 1.053 10 30 ADEERN Nc1sncc1CS 257905483 573936795 /nfs/dbraw/zinc/93/67/95/573936795.db2.gz LESNBWXLAFMCIA-UHFFFAOYSA-N 0 0 146.240 1.155 10 30 ADEERN CCc1nc2c(n1C)[C@H](C#N)CC2 259585343 573937281 /nfs/dbraw/zinc/93/72/81/573937281.db2.gz FNXPZHALTUZDEW-ZETCQYMHSA-N 0 0 175.235 1.536 10 30 ADEERN C[C@@H](C#N)CSc1ncns1 87514124 573936810 /nfs/dbraw/zinc/93/68/10/573936810.db2.gz KTBXYPOJPHBBNC-YFKPBYRVSA-N 0 0 185.277 1.790 10 30 ADEERN O=CCc1nc([C@H]2CCCCO2)no1 257905665 573936836 /nfs/dbraw/zinc/93/68/36/573936836.db2.gz DXXNHKODGVINMH-SSDOTTSWSA-N 0 0 196.206 1.053 10 30 ADEERN C=C(C)[C@H](NN)c1ccc(OC)nc1 308466174 573936885 /nfs/dbraw/zinc/93/68/85/573936885.db2.gz GKDOGWCKCMHJAD-JTQLQIEISA-N 0 0 193.250 1.171 10 30 ADEERN Cc1ccc(C[C@H](N)C#N)cc1C 259018304 573936904 /nfs/dbraw/zinc/93/69/04/573936904.db2.gz ILVPXFKDIBKFRE-NSHDSACASA-N 0 0 174.247 1.697 10 30 ADEERN C[C@@H]1CCC[C@H]([C@H](O)C=O)C1 84990691 573937072 /nfs/dbraw/zinc/93/70/72/573937072.db2.gz PVNQHDIBQSTJSQ-HRDYMLBCSA-N 0 0 156.225 1.373 10 30 ADEERN Cc1ccoc1CN(C)[C@H](C)C#N 306380551 573937097 /nfs/dbraw/zinc/93/70/97/573937097.db2.gz QWJVIWFXUPMWDU-SECBINFHSA-N 0 0 178.235 1.932 10 30 ADEERN C[C@@]1(C2CCOCC2)C[C@@H]1C#N 259018414 573937139 /nfs/dbraw/zinc/93/71/39/573937139.db2.gz PKGBWCIUJKDMRB-ZJUUUORDSA-N 0 0 165.236 1.963 10 30 ADEERN C=C(CCO)Cc1ccc(O)cc1 258184984 573937312 /nfs/dbraw/zinc/93/73/12/573937312.db2.gz MERSBWIRRKKQRU-UHFFFAOYSA-N 0 0 178.231 1.873 10 30 ADEERN C[C@H]1CC(=O)C[C@@H](C#N)C1 222811114 573937179 /nfs/dbraw/zinc/93/71/79/573937179.db2.gz SAYRLMPILVJAOY-RQJHMYQMSA-N 0 0 137.182 1.515 10 30 ADEERN CCc1nc2c(n1C)[C@@H](C#N)CC2 259585342 573937181 /nfs/dbraw/zinc/93/71/81/573937181.db2.gz FNXPZHALTUZDEW-SSDOTTSWSA-N 0 0 175.235 1.536 10 30 ADEERN CCc1c[nH]c(CCC#N)n1 259018723 573937211 /nfs/dbraw/zinc/93/72/11/573937211.db2.gz FCYWFWWUMNJVJV-UHFFFAOYSA-N 0 0 149.197 1.428 10 30 ADEERN Cc1ccc(C[C@@H](N)C#N)cc1C 259018301 573937248 /nfs/dbraw/zinc/93/72/48/573937248.db2.gz ILVPXFKDIBKFRE-LLVKDONJSA-N 0 0 174.247 1.697 10 30 ADEERN Cc1ccc2c(c1)C[C@H](CC=O)O2 257906902 573939042 /nfs/dbraw/zinc/93/90/42/573939042.db2.gz BBSAAUJTPHDKFD-JTQLQIEISA-N 0 0 176.215 1.888 10 30 ADEERN Cc1nsc(S[C@H](C)C#N)n1 87514065 573938255 /nfs/dbraw/zinc/93/82/55/573938255.db2.gz QIPQCFIDGIVYFX-SCSAIBSYSA-N 0 0 185.277 1.851 10 30 ADEERN N#CCc1cc(F)c(F)cc1CO 258184415 573938286 /nfs/dbraw/zinc/93/82/86/573938286.db2.gz WXCCZODLLBOSJG-UHFFFAOYSA-N 0 0 183.157 1.523 10 30 ADEERN C[C@@H](C#N)Sc1ncns1 87514104 573938289 /nfs/dbraw/zinc/93/82/89/573938289.db2.gz VAINAANFTMUYIS-BYPYZUCNSA-N 0 0 171.250 1.542 10 30 ADEERN C=CCCCOC(=O)CSC 393599087 573938298 /nfs/dbraw/zinc/93/82/98/573938298.db2.gz NLPRQNNLLQCSTK-UHFFFAOYSA-N 0 0 174.265 1.859 10 30 ADEERN C[C@@H](CCO)Nc1ccc(C#N)s1 306191621 573938315 /nfs/dbraw/zinc/93/83/15/573938315.db2.gz RJRDGBNCYBRQOU-ZETCQYMHSA-N 0 0 196.275 1.803 10 30 ADEERN Cc1cccc([C@H](N)C=O)c1 259244230 573938338 /nfs/dbraw/zinc/93/83/38/573938338.db2.gz HXFHIBBXSUMYLG-SECBINFHSA-N 0 0 149.193 1.194 10 30 ADEERN C=C(C)[C@@H](CC)CO 118687134 573938353 /nfs/dbraw/zinc/93/83/53/573938353.db2.gz 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/nfs/dbraw/zinc/93/85/65/573938565.db2.gz OBEFIWMQEZPHKE-LLVKDONJSA-N 0 0 187.198 1.467 10 30 ADEERN C[C@H](C#N)CSc1ncns1 87514121 573938569 /nfs/dbraw/zinc/93/85/69/573938569.db2.gz KTBXYPOJPHBBNC-RXMQYKEDSA-N 0 0 185.277 1.790 10 30 ADEERN C[C@H](C#N)Sc1ncns1 87514106 573938608 /nfs/dbraw/zinc/93/86/08/573938608.db2.gz VAINAANFTMUYIS-SCSAIBSYSA-N 0 0 171.250 1.542 10 30 ADEERN N#CCSc1ncns1 87514133 573938656 /nfs/dbraw/zinc/93/86/56/573938656.db2.gz TYXDEDUJMYWWRX-UHFFFAOYSA-N 0 0 157.223 1.154 10 30 ADEERN C=CC[C@H](O)C(=O)C(C)C 238200807 573938660 /nfs/dbraw/zinc/93/86/60/573938660.db2.gz HUFRKQNKRTVUOR-ZETCQYMHSA-N 0 0 142.198 1.149 10 30 ADEERN COCCNN=Cc1ccccc1 308469173 573938683 /nfs/dbraw/zinc/93/86/83/573938683.db2.gz JYLKMXXYFUFNGI-UHFFFAOYSA-N 0 0 178.235 1.257 10 30 ADEERN C[C@@H]1CCC[C@@H]([C@H](O)C=O)C1 84990695 573938684 /nfs/dbraw/zinc/93/86/84/573938684.db2.gz PVNQHDIBQSTJSQ-IWSPIJDZSA-N 0 0 156.225 1.373 10 30 ADEERN CCC=C1C(=O)CC(=O)C1OC 238200737 573938685 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/nfs/dbraw/zinc/94/23/05/573942305.db2.gz AVMPPAPXWCDJLP-NSHDSACASA-N 0 0 184.279 1.968 10 30 ADEERN CC1CCC([C@@H](O)C=O)CC1 84991084 573942343 /nfs/dbraw/zinc/94/23/43/573942343.db2.gz FTMFUJGVAJXOJH-HACHORDNSA-N 0 0 156.225 1.373 10 30 ADEERN CC(C)(C)[C@](C)(O)CC=O 84996005 573942355 /nfs/dbraw/zinc/94/23/55/573942355.db2.gz WWHKZIFUBWKRCF-MRVPVSSYSA-N 0 0 144.214 1.373 10 30 ADEERN CCC(C#N)(CC)C(=S)NC 238201802 573942356 /nfs/dbraw/zinc/94/23/56/573942356.db2.gz MTXINTXDSHMHJQ-UHFFFAOYSA-N 0 0 170.281 1.863 10 30 ADEERN C#CCONC[C@@H]1CCC[C@H](C)C1 308469902 573942385 /nfs/dbraw/zinc/94/23/85/573942385.db2.gz KDYMVOJJDLWQEJ-WDEREUQCSA-N 0 0 181.279 1.967 10 30 ADEERN C=CCC(=O)N1C[C@@H](CO)CC[C@H]1C 688753048 573942386 /nfs/dbraw/zinc/94/23/86/573942386.db2.gz HLZPHLZVNJKSOW-ZJUUUORDSA-N 0 0 197.278 1.182 10 30 ADEERN CC1=C[C@H](OC(C)C)O[C@@H](C=O)C1 238202037 573942452 /nfs/dbraw/zinc/94/24/52/573942452.db2.gz UGKJGSNDUPBAHF-NXEZZACHSA-N 0 0 184.235 1.672 10 30 ADEERN O=C[C@@H](O)c1ccc(F)cc1F 84990915 573942489 /nfs/dbraw/zinc/94/24/89/573942489.db2.gz FCBQUXDHOUBSNW-MRVPVSSYSA-N 0 0 172.130 1.197 10 30 ADEERN O=C[C@H](O)Cc1ccc(Cl)cc1 84990759 573942529 /nfs/dbraw/zinc/94/25/29/573942529.db2.gz NVDDRAYBHIDTLA-SECBINFHSA-N 0 0 184.622 1.442 10 30 ADEERN C=C1C[C@@H]1C(=O)C(C)C 238202725 573942545 /nfs/dbraw/zinc/94/25/45/573942545.db2.gz SYIUUJPXEOXPOY-ZETCQYMHSA-N 0 0 124.183 1.788 10 30 ADEERN O=C[C@H](O)c1cccc(F)c1F 84990781 573942605 /nfs/dbraw/zinc/94/26/05/573942605.db2.gz VEGCWLDIWDBARN-ZETCQYMHSA-N 0 0 172.130 1.197 10 30 ADEERN Cc1cc(C)c(C[C@H](O)C=O)c(C)c1 84991042 573942611 /nfs/dbraw/zinc/94/26/11/573942611.db2.gz VDSHVQAOUGVOMI-NSHDSACASA-N 0 0 192.258 1.714 10 30 ADEERN CC[C@@H](C)n1cnc(C#N)n1 61842804 573942628 /nfs/dbraw/zinc/94/26/28/573942628.db2.gz QCUSKONOYBFDPX-ZCFIWIBFSA-N 0 0 150.185 1.121 10 30 ADEERN N#C[C@@H]1C[C@@H]1C1CCOCC1 259247190 573942650 /nfs/dbraw/zinc/94/26/50/573942650.db2.gz SXDYDARJSHSLJO-DTWKUNHWSA-N 0 0 151.209 1.573 10 30 ADEERN C[C@@](O)(CC=O)C1CCCC1 84996421 573942654 /nfs/dbraw/zinc/94/26/54/573942654.db2.gz WVZDPKRKRLHRNW-SECBINFHSA-N 0 0 156.225 1.517 10 30 ADEERN CCC1=C[C@H]2COC[C@H]2CC1=O 238201743 573942662 /nfs/dbraw/zinc/94/26/62/573942662.db2.gz QGOCMBJYIFPETI-DTWKUNHWSA-N 0 0 166.220 1.558 10 30 ADEERN CC(C)O[C@@H]1O[C@@H](C=O)C[C@@H]1C 238202056 573942696 /nfs/dbraw/zinc/94/26/96/573942696.db2.gz CMVBXDQZILYJSC-DJLDLDEBSA-N 0 0 172.224 1.361 10 30 ADEERN COCCCC=NN[C@H](C)C(F)F 308470000 573942701 /nfs/dbraw/zinc/94/27/01/573942701.db2.gz KGAQKWAGUHTRBQ-SSDOTTSWSA-N 0 0 194.225 1.642 10 30 ADEERN Cc1cc([C@@H](O)C=O)cs1 84991198 573942715 /nfs/dbraw/zinc/94/27/15/573942715.db2.gz YHGYCLGNANVPTG-ZETCQYMHSA-N 0 0 156.206 1.289 10 30 ADEERN C/C(C#C[C@@H](O)CC(C)C)=C\CO 238201732 573942762 /nfs/dbraw/zinc/94/27/62/573942762.db2.gz XFYDNPIWUNLOOE-CDCCAWJDSA-N 0 0 182.263 1.335 10 30 ADEERN CC1(C)CC(=O)[C@H]2[C@H](C=O)[C@@]2(C)C1 238201912 573943546 /nfs/dbraw/zinc/94/35/46/573943546.db2.gz LIAXDEUMIFXBGS-JVUFJMBOSA-N 0 0 180.247 1.827 10 30 ADEERN Cc1ccc(F)c([C@@H](O)C=O)c1 84990840 573943573 /nfs/dbraw/zinc/94/35/73/573943573.db2.gz PDGFOBFTZYCWFO-VIFPVBQESA-N 0 0 168.167 1.366 10 30 ADEERN Cc1cc([C@@](C)(O)CC=O)ccc1F 84996581 573943577 /nfs/dbraw/zinc/94/35/77/573943577.db2.gz LVALWUDKJCHYJA-NSHDSACASA-N 0 0 196.221 1.931 10 30 ADEERN Cc1ccc([C@@](C)(O)CC=O)cc1 84996248 573942868 /nfs/dbraw/zinc/94/28/68/573942868.db2.gz IAECBWKCXVYPGK-NSHDSACASA-N 0 0 178.231 1.792 10 30 ADEERN CC[C@@H](C)N[C@](C)(C#N)CCOC 45044095 573943612 /nfs/dbraw/zinc/94/36/12/573943612.db2.gz IBHORCLIWVIWAB-ZJUUUORDSA-N 0 0 184.283 1.693 10 30 ADEERN CCC(C#N)(CC)C(N)=S 238201834 573942915 /nfs/dbraw/zinc/94/29/15/573942915.db2.gz RVPCIOMQLCPMLG-UHFFFAOYSA-N 0 0 156.254 1.602 10 30 ADEERN O=C[C@@H](O)CCc1cccs1 84990740 573942931 /nfs/dbraw/zinc/94/29/31/573942931.db2.gz ANFYPKFXKLNBMU-ZETCQYMHSA-N 0 0 170.233 1.241 10 30 ADEERN C=C(CO)CC1CCOCC1 258187121 573942939 /nfs/dbraw/zinc/94/29/39/573942939.db2.gz MJPBDRAYOPPQLD-UHFFFAOYSA-N 0 0 156.225 1.352 10 30 ADEERN CC[C@@H]1CCCC[C@H]1[C@H](O)C=O 84990932 573942961 /nfs/dbraw/zinc/94/29/61/573942961.db2.gz KJCKRWVEAAAMSC-OPRDCNLKSA-N 0 0 170.252 1.763 10 30 ADEERN CCC1=C[C@H]2COC[C@@H]2CC1=O 238201716 573942969 /nfs/dbraw/zinc/94/29/69/573942969.db2.gz QGOCMBJYIFPETI-IUCAKERBSA-N 0 0 166.220 1.558 10 30 ADEERN CC1=C[C@H](OC(C)C)O[C@@H](C=O)[C@@H]1C 238202077 573942976 /nfs/dbraw/zinc/94/29/76/573942976.db2.gz WFYQFMADLKFXOK-OUAUKWLOSA-N 0 0 198.262 1.918 10 30 ADEERN Cc1ccc([C@](C)(O)CC=O)cn1 84996351 573942993 /nfs/dbraw/zinc/94/29/93/573942993.db2.gz JSZLCNFBRYNJDD-SNVBAGLBSA-N 0 0 179.219 1.187 10 30 ADEERN C[C@](O)(CC=O)c1cccs1 84996263 573942999 /nfs/dbraw/zinc/94/29/99/573942999.db2.gz NLXUMKZGVDCLHP-QMMMGPOBSA-N 0 0 170.233 1.545 10 30 ADEERN CC1=C2C(=O)C=CC(O)=C2C1C 238203056 573943036 /nfs/dbraw/zinc/94/30/36/573943036.db2.gz IAHYLNGQHJTCKI-NXEZZACHSA-N 0 0 162.188 1.277 10 30 ADEERN O=C[C@H](O)c1ccc(F)cc1 84991124 573943054 /nfs/dbraw/zinc/94/30/54/573943054.db2.gz YCBMGFIDFGJOEA-QMMMGPOBSA-N 0 0 154.140 1.058 10 30 ADEERN Cc1cccc([C@@H](O)C=O)c1C 84991047 573943066 /nfs/dbraw/zinc/94/30/66/573943066.db2.gz BXLMQEYCOCVWNM-JTQLQIEISA-N 0 0 164.204 1.536 10 30 ADEERN C[C@@H](C#N)Oc1ccc(C#N)c(F)c1 87542713 573943078 /nfs/dbraw/zinc/94/30/78/573943078.db2.gz ZIOHFQKDGJNCFN-ZETCQYMHSA-N 0 0 190.177 1.988 10 30 ADEERN Cc1cccc([C@H](O)C=O)c1C 84991046 573943101 /nfs/dbraw/zinc/94/31/01/573943101.db2.gz BXLMQEYCOCVWNM-SNVBAGLBSA-N 0 0 164.204 1.536 10 30 ADEERN C[C@@](O)(CC=O)c1ccoc1 84995935 573943130 /nfs/dbraw/zinc/94/31/30/573943130.db2.gz HQUNMRHPSHVRLD-MRVPVSSYSA-N 0 0 154.165 1.076 10 30 ADEERN O=C[C@H](O)c1c(F)cccc1F 84990938 573943146 /nfs/dbraw/zinc/94/31/46/573943146.db2.gz QXBNGHQOXVZELB-ZETCQYMHSA-N 0 0 172.130 1.197 10 30 ADEERN CC(C)(C)[C@@](C)(O)CC=O 84996007 573943155 /nfs/dbraw/zinc/94/31/55/573943155.db2.gz WWHKZIFUBWKRCF-QMMMGPOBSA-N 0 0 144.214 1.373 10 30 ADEERN O=C[C@H](O)Cc1ccc(Cl)s1 84990734 573943182 /nfs/dbraw/zinc/94/31/82/573943182.db2.gz LMHCFVQGRRSCOB-RXMQYKEDSA-N 0 0 190.651 1.504 10 30 ADEERN CCC[C@@H](C)C[C@H](O)C=O 84990965 573943227 /nfs/dbraw/zinc/94/32/27/573943227.db2.gz IPLMAYLUVIISRC-SFYZADRCSA-N 0 0 144.214 1.373 10 30 ADEERN COc1ccc(C)cc1[C@@H](O)C=O 84991055 573943237 /nfs/dbraw/zinc/94/32/37/573943237.db2.gz WUYAPPGPFYAVNW-VIFPVBQESA-N 0 0 180.203 1.236 10 30 ADEERN C=C[C@@H](C)[C@H](C)c1nc(CNC)no1 308880944 573943241 /nfs/dbraw/zinc/94/32/41/573943241.db2.gz QDVBENVTEYQQHT-SFYZADRCSA-N 0 0 195.266 1.715 10 30 ADEERN N#Cc1cccc(C2(CO)CC2)c1 259247651 573943242 /nfs/dbraw/zinc/94/32/42/573943242.db2.gz AEFGPUJEGFWQLA-UHFFFAOYSA-N 0 0 173.215 1.582 10 30 ADEERN Cc1cc(C)cc(C[C@H](O)C=O)c1 84991234 573943259 /nfs/dbraw/zinc/94/32/59/573943259.db2.gz QIJFVTUVPHKWCO-NSHDSACASA-N 0 0 178.231 1.406 10 30 ADEERN CCC[C@](C)(O)CC=O 84996008 573943271 /nfs/dbraw/zinc/94/32/71/573943271.db2.gz IFLNIJSXXQABMY-ZETCQYMHSA-N 0 0 130.187 1.127 10 30 ADEERN CC1=C[C@H](OC(C)C)O[C@H](C=O)[C@@H]1C 238202210 573943282 /nfs/dbraw/zinc/94/32/82/573943282.db2.gz WFYQFMADLKFXOK-GMTAPVOTSA-N 0 0 198.262 1.918 10 30 ADEERN Cc1cccc([C@](C)(O)CC=O)c1 84996250 573943287 /nfs/dbraw/zinc/94/32/87/573943287.db2.gz KODKULZOQGRQFZ-LLVKDONJSA-N 0 0 178.231 1.792 10 30 ADEERN O=C[C@@H](O)Cc1ccccc1Cl 84991134 573943291 /nfs/dbraw/zinc/94/32/91/573943291.db2.gz WUFFSSBABVSATF-QMMMGPOBSA-N 0 0 184.622 1.442 10 30 ADEERN Cc1ccc(F)c([C@](C)(O)CC=O)c1 84996271 573943302 /nfs/dbraw/zinc/94/33/02/573943302.db2.gz KLQGHSNTASPDOO-LLVKDONJSA-N 0 0 196.221 1.931 10 30 ADEERN CC[C@@H]1CCC[C@@H]([C@H](O)C=O)C1 84991182 573943306 /nfs/dbraw/zinc/94/33/06/573943306.db2.gz FCRTVWFEZRMNNH-OPRDCNLKSA-N 0 0 170.252 1.763 10 30 ADEERN CCCCC#CCCNC=O 238215228 573943317 /nfs/dbraw/zinc/94/33/17/573943317.db2.gz KNTPZYGUJFEWFB-UHFFFAOYSA-N 0 0 153.225 1.316 10 30 ADEERN C[C@](O)(CC=O)c1ccccc1F 84996448 573943333 /nfs/dbraw/zinc/94/33/33/573943333.db2.gz VPNXIHMKGUNTOA-JTQLQIEISA-N 0 0 182.194 1.622 10 30 ADEERN N#Cc1cc2[nH]cnc2cc1C=O 306842337 573943386 /nfs/dbraw/zinc/94/33/86/573943386.db2.gz BVMRCUBTMRFSBU-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 ADEERN N#Cc1ccnnc1NCCCCF 308469926 573943397 /nfs/dbraw/zinc/94/33/97/573943397.db2.gz HPISVRCHARJOFC-UHFFFAOYSA-N 0 0 194.213 1.510 10 30 ADEERN C[C@@](O)(CC=O)c1cncc(F)c1 84995894 573943409 /nfs/dbraw/zinc/94/34/09/573943409.db2.gz DJPKOCOIADDCIN-SECBINFHSA-N 0 0 183.182 1.017 10 30 ADEERN O=C[C@@H](O)c1ccc(F)c(F)c1F 84990773 573943417 /nfs/dbraw/zinc/94/34/17/573943417.db2.gz ASAFUHLWVGZEHS-ZCFIWIBFSA-N 0 0 190.120 1.336 10 30 ADEERN Cc1cc(F)ccc1[C@@](C)(O)CC=O 84995928 573943422 /nfs/dbraw/zinc/94/34/22/573943422.db2.gz OSQHSAAMJSFOAB-NSHDSACASA-N 0 0 196.221 1.931 10 30 ADEERN Cc1occc1SC[C@](C)(N)C#N 235827981 573943461 /nfs/dbraw/zinc/94/34/61/573943461.db2.gz VJYYYHSWAXLELY-SECBINFHSA-N 0 0 196.275 1.921 10 30 ADEERN O=C[C@@H](O)Cc1ccc(Cl)cc1 84990757 573943472 /nfs/dbraw/zinc/94/34/72/573943472.db2.gz NVDDRAYBHIDTLA-VIFPVBQESA-N 0 0 184.622 1.442 10 30 ADEERN C=C[C@@H]1C(C)(C)C(=O)[C@@]1(C)O 238203377 573943482 /nfs/dbraw/zinc/94/34/82/573943482.db2.gz AIOLXKONFGENOZ-MUWHJKNJSA-N 0 0 154.209 1.149 10 30 ADEERN C#CCONC[C@H]1CCC[C@@H](C)C1 308469897 573944420 /nfs/dbraw/zinc/94/44/20/573944420.db2.gz KDYMVOJJDLWQEJ-MNOVXSKESA-N 0 0 181.279 1.967 10 30 ADEERN Cc1cc(C)c(C[C@@H](O)C=O)c(C)c1 84991044 573945153 /nfs/dbraw/zinc/94/51/53/573945153.db2.gz VDSHVQAOUGVOMI-LLVKDONJSA-N 0 0 192.258 1.714 10 30 ADEERN CC(C)(C)CC[C@@H](O)C=O 84990981 573944424 /nfs/dbraw/zinc/94/44/24/573944424.db2.gz SFNZAHNJPXQVAG-SSDOTTSWSA-N 0 0 144.214 1.373 10 30 ADEERN Cc1ccc([C@](C)(O)CC=O)cc1 84996247 573944429 /nfs/dbraw/zinc/94/44/29/573944429.db2.gz IAECBWKCXVYPGK-LLVKDONJSA-N 0 0 178.231 1.792 10 30 ADEERN CC(C)O[C@H]1C=CC(C)(C)[C@H](C=O)O1 238202016 573944434 /nfs/dbraw/zinc/94/44/34/573944434.db2.gz YTDFNUYZQFHLPF-VHSXEESVSA-N 0 0 198.262 1.918 10 30 ADEERN O=C[C@H](O)CCc1ccsc1 84991098 573944435 /nfs/dbraw/zinc/94/44/35/573944435.db2.gz CNCQPFOXYNVCNP-MRVPVSSYSA-N 0 0 170.233 1.241 10 30 ADEERN C=CC#C[C@](C)(OC(C)C)[C@@H](C)O 238202410 573944441 /nfs/dbraw/zinc/94/44/41/573944441.db2.gz UNKRBNCPZCYAKZ-MNOVXSKESA-N 0 0 182.263 1.740 10 30 ADEERN CC1=C(C)[C@](C)(O)C=CC1=O 238203516 573944462 /nfs/dbraw/zinc/94/44/62/573944462.db2.gz DDDDYJKCBAGGRB-SECBINFHSA-N 0 0 152.193 1.213 10 30 ADEERN Cc1ccccc1[C@H](O)C=O 84991223 573944503 /nfs/dbraw/zinc/94/45/03/573944503.db2.gz CQETXUXIAMCNFM-SECBINFHSA-N 0 0 150.177 1.227 10 30 ADEERN C=CC[C@@H](O)C(=O)C(C)C 238202637 573944517 /nfs/dbraw/zinc/94/45/17/573944517.db2.gz HUFRKQNKRTVUOR-SSDOTTSWSA-N 0 0 142.198 1.149 10 30 ADEERN C=C[C@@H](C)[C@@H](C)c1nc(CNC)no1 308880940 573944540 /nfs/dbraw/zinc/94/45/40/573944540.db2.gz QDVBENVTEYQQHT-HTQZYQBOSA-N 0 0 195.266 1.715 10 30 ADEERN CC(C)/N=C(\Cl)NC(C)C 238203635 573944562 /nfs/dbraw/zinc/94/45/62/573944562.db2.gz BFJRGTANAHHRNJ-UHFFFAOYSA-N 0 0 162.664 1.988 10 30 ADEERN Cc1cc([C@](C)(O)CC=O)cs1 84996609 573944569 /nfs/dbraw/zinc/94/45/69/573944569.db2.gz XARJJDYIEXOLLC-SECBINFHSA-N 0 0 184.260 1.853 10 30 ADEERN C[C@@](O)(CC=O)c1ccccc1F 84996446 573944589 /nfs/dbraw/zinc/94/45/89/573944589.db2.gz VPNXIHMKGUNTOA-SNVBAGLBSA-N 0 0 182.194 1.622 10 30 ADEERN O=C[C@@H](O)c1ccccc1F 84991037 573944632 /nfs/dbraw/zinc/94/46/32/573944632.db2.gz HNDWKZXRIWTCPN-MRVPVSSYSA-N 0 0 154.140 1.058 10 30 ADEERN Cc1cc([C@H](O)C=O)cs1 84991196 573944652 /nfs/dbraw/zinc/94/46/52/573944652.db2.gz YHGYCLGNANVPTG-SSDOTTSWSA-N 0 0 156.206 1.289 10 30 ADEERN CCCC[C@@](C)(O)CC=O 84995957 573944654 /nfs/dbraw/zinc/94/46/54/573944654.db2.gz QWMJAPFEOIEFOZ-MRVPVSSYSA-N 0 0 144.214 1.517 10 30 ADEERN COCC[C@@](C)(C#N)NC1CCCC1 45044068 573944664 /nfs/dbraw/zinc/94/46/64/573944664.db2.gz PVUQIPQQWVVKNA-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN C=CC#C[C@](C)(OC(C)C)[C@H](C)O 238202426 573944702 /nfs/dbraw/zinc/94/47/02/573944702.db2.gz UNKRBNCPZCYAKZ-QWRGUYRKSA-N 0 0 182.263 1.740 10 30 ADEERN CCC[C@@](C)(O)CC=O 84996010 573944722 /nfs/dbraw/zinc/94/47/22/573944722.db2.gz IFLNIJSXXQABMY-SSDOTTSWSA-N 0 0 130.187 1.127 10 30 ADEERN Cc1nc2cc([C@H](N)C#N)ccc2o1 259025265 573944733 /nfs/dbraw/zinc/94/47/33/573944733.db2.gz JAVWTGAUZUIOEM-MRVPVSSYSA-N 0 0 187.202 1.660 10 30 ADEERN CCC[C@H](C)C[C@H](O)C=O 84990967 573944735 /nfs/dbraw/zinc/94/47/35/573944735.db2.gz IPLMAYLUVIISRC-YUMQZZPRSA-N 0 0 144.214 1.373 10 30 ADEERN Cc1ccc(F)c([C@@](C)(O)CC=O)c1 84996273 573944741 /nfs/dbraw/zinc/94/47/41/573944741.db2.gz KLQGHSNTASPDOO-NSHDSACASA-N 0 0 196.221 1.931 10 30 ADEERN Cc1cccc(C[C@H](O)C=O)c1 84991015 573944862 /nfs/dbraw/zinc/94/48/62/573944862.db2.gz MZOPSCJYPQAEBF-JTQLQIEISA-N 0 0 164.204 1.097 10 30 ADEERN O=C[C@@H](O)Cc1ccc(Cl)s1 84990732 573944904 /nfs/dbraw/zinc/94/49/04/573944904.db2.gz LMHCFVQGRRSCOB-YFKPBYRVSA-N 0 0 190.651 1.504 10 30 ADEERN CCC[C@H](C)C[C@@H](O)C=O 84990971 573944921 /nfs/dbraw/zinc/94/49/21/573944921.db2.gz IPLMAYLUVIISRC-JGVFFNPUSA-N 0 0 144.214 1.373 10 30 ADEERN CCc1nccn1[C@@H](C)C/C(N)=N\O 42419881 573944963 /nfs/dbraw/zinc/94/49/63/573944963.db2.gz HTCUVVHMMJOUQX-ZETCQYMHSA-N 0 0 196.254 1.143 10 30 ADEERN CCO[C@@H]1CCCN([C@@H](C)CC#N)C1 42422332 573944995 /nfs/dbraw/zinc/94/49/95/573944995.db2.gz JHASXDOPTZUFNE-WDEREUQCSA-N 0 0 196.294 1.789 10 30 ADEERN C#C[C@@H](O)c1sc(C)nc1C 235833097 573945035 /nfs/dbraw/zinc/94/50/35/573945035.db2.gz KWCZCIGJFWYXLZ-SSDOTTSWSA-N 0 0 167.233 1.427 10 30 ADEERN CC(C)[C@@]1(C)OC=CC1=O 238203813 573945037 /nfs/dbraw/zinc/94/50/37/573945037.db2.gz XHVWLUNUMVAPNP-MRVPVSSYSA-N 0 0 140.182 1.514 10 30 ADEERN COc1ccc(C)cc1[C@H](O)C=O 84991053 573945039 /nfs/dbraw/zinc/94/50/39/573945039.db2.gz WUYAPPGPFYAVNW-SECBINFHSA-N 0 0 180.203 1.236 10 30 ADEERN C[C@](O)(CC=O)c1ccco1 84996057 573945044 /nfs/dbraw/zinc/94/50/44/573945044.db2.gz INWSSOZUSFNAFW-QMMMGPOBSA-N 0 0 154.165 1.076 10 30 ADEERN Cc1cc(C#N)c(O)c(O)c1C 257907155 573945062 /nfs/dbraw/zinc/94/50/62/573945062.db2.gz ABUSMVCTLVWANO-UHFFFAOYSA-N 0 0 163.176 1.586 10 30 ADEERN C=C(C)[C@@H](O)C(=O)C(C)C 238202597 573945095 /nfs/dbraw/zinc/94/50/95/573945095.db2.gz FCDVUHINYIVCMD-SSDOTTSWSA-N 0 0 142.198 1.149 10 30 ADEERN CC[C@@H]1CCCC[C@@H]1[C@H](O)C=O 84990929 573945111 /nfs/dbraw/zinc/94/51/11/573945111.db2.gz KJCKRWVEAAAMSC-KXUCPTDWSA-N 0 0 170.252 1.763 10 30 ADEERN Cc1occc1SC[C@H](N)C#N 235826428 573945368 /nfs/dbraw/zinc/94/53/68/573945368.db2.gz CAHKUDITGQPYSP-SSDOTTSWSA-N 0 0 182.248 1.531 10 30 ADEERN C#CCON[C@@H](C)c1cccnc1 308470533 573946031 /nfs/dbraw/zinc/94/60/31/573946031.db2.gz KGQLIEZXALOPAQ-VIFPVBQESA-N 0 0 176.219 1.297 10 30 ADEERN Cc1occc1SC[C@@H](N)C#N 235822926 573946040 /nfs/dbraw/zinc/94/60/40/573946040.db2.gz CAHKUDITGQPYSP-ZETCQYMHSA-N 0 0 182.248 1.531 10 30 ADEERN N#C[C@H]1C[C@@H]1C1CCOCC1 259247193 573946059 /nfs/dbraw/zinc/94/60/59/573946059.db2.gz SXDYDARJSHSLJO-RKDXNWHRSA-N 0 0 151.209 1.573 10 30 ADEERN N#Cc1cnn([C@@H]2CCCSC2)c1 257907601 573946064 /nfs/dbraw/zinc/94/60/64/573946064.db2.gz ZQJVOPWXGYUYNK-SECBINFHSA-N 0 0 193.275 1.823 10 30 ADEERN CC(=O)n1ncc2cc(C#N)ccc21 306847779 573945390 /nfs/dbraw/zinc/94/53/90/573945390.db2.gz KHPXXYREJCAFBM-UHFFFAOYSA-N 0 0 185.186 1.568 10 30 ADEERN CC(C)(C#N)[C@@H](N)c1ccncc1 259247464 573945469 /nfs/dbraw/zinc/94/54/69/573945469.db2.gz GFZKHKOHVPVOEV-VIFPVBQESA-N 0 0 175.235 1.631 10 30 ADEERN COc1cnc(C(C)C)nc1C#N 306848896 573945549 /nfs/dbraw/zinc/94/55/49/573945549.db2.gz NCGLTPLKGZKYQL-UHFFFAOYSA-N 0 0 177.207 1.480 10 30 ADEERN O=CC#CCc1cccc(F)c1 258187113 573945550 /nfs/dbraw/zinc/94/55/50/573945550.db2.gz MJODNTCXWLDYGL-UHFFFAOYSA-N 0 0 162.163 1.571 10 30 ADEERN C#CCC[C@@H](O)C1(C)CC1 87550439 573945643 /nfs/dbraw/zinc/94/56/43/573945643.db2.gz OXBMSVJLTKWPTL-MRVPVSSYSA-N 0 0 138.210 1.561 10 30 ADEERN C#C[C@@H](C)CC(=O)CC 238201774 573945649 /nfs/dbraw/zinc/94/56/49/573945649.db2.gz WYLDMNKYPXMSEV-SSDOTTSWSA-N 0 0 124.183 1.625 10 30 ADEERN Cc1cc(C(=O)CN)cc(C#N)c1C 258187053 573945661 /nfs/dbraw/zinc/94/56/61/573945661.db2.gz XCYBTMIQOLEMHV-UHFFFAOYSA-N 0 0 188.230 1.317 10 30 ADEERN CCC1=C2C=CC=CN2CC1=O 238202992 573945673 /nfs/dbraw/zinc/94/56/73/573945673.db2.gz NKWJCWAFJIVETR-UHFFFAOYSA-N 0 0 161.204 1.619 10 30 ADEERN COc1c(F)cc(F)c(O)c1CC#N 258185675 573945705 /nfs/dbraw/zinc/94/57/05/573945705.db2.gz RGNXOKGVTHLBGG-UHFFFAOYSA-N 0 0 199.156 1.745 10 30 ADEERN C#CCCOc1nc(C)nc(N)c1C 235830973 573945724 /nfs/dbraw/zinc/94/57/24/573945724.db2.gz ORGSNVRBUGDQOD-UHFFFAOYSA-N 0 0 191.234 1.078 10 30 ADEERN COCC[C@](C)(C#N)N1CCCCC1 45044881 573945738 /nfs/dbraw/zinc/94/57/38/573945738.db2.gz HOEJAEJSLNAYHX-LLVKDONJSA-N 0 0 196.294 1.791 10 30 ADEERN C=CC#CC(C)(C#CC=C)CO 238202091 573945739 /nfs/dbraw/zinc/94/57/39/573945739.db2.gz FBOZYZDNOUWXRN-UHFFFAOYSA-N 0 0 160.216 1.364 10 30 ADEERN Cc1nc2cc([C@@H](N)C#N)ccc2o1 259025269 573945759 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573951366 /nfs/dbraw/zinc/95/13/66/573951366.db2.gz FIYZBBVOCHQIPV-SNVBAGLBSA-N 0 0 184.283 1.551 10 30 ADEERN CC1=C2[C@H](C=C[C@H]3O[C@@H]23)CC1=O 238215406 573951390 /nfs/dbraw/zinc/95/13/90/573951390.db2.gz UDKPLQOBDMAUCY-GTNGPMTGSA-N 0 0 162.188 1.229 10 30 ADEERN C=CCC1=C(C)[C@H](CO)CC1=O 238207018 573951395 /nfs/dbraw/zinc/95/13/95/573951395.db2.gz PHZUUCBDTGSLJD-QMMMGPOBSA-N 0 0 166.220 1.460 10 30 ADEERN CCCN(CC#N)Cc1ccncc1 45092658 573951403 /nfs/dbraw/zinc/95/14/03/573951403.db2.gz BHQWUBVEUQHXCH-UHFFFAOYSA-N 0 0 189.262 1.817 10 30 ADEERN Cc1cc(Cl)n(CCC#N)n1 85018890 573951465 /nfs/dbraw/zinc/95/14/65/573951465.db2.gz RQEUGCUXQPLSOT-UHFFFAOYSA-N 0 0 169.615 1.759 10 30 ADEERN Nc1ncsc1CS 257910774 573951479 /nfs/dbraw/zinc/95/14/79/573951479.db2.gz LXSGIMXTCIFKGO-UHFFFAOYSA-N 0 0 146.240 1.155 10 30 ADEERN CC1=C(CC=O)C[C@H](O)C1(C)C 238207446 573951500 /nfs/dbraw/zinc/95/15/00/573951500.db2.gz RPIRTCDSSQRNRH-VIFPVBQESA-N 0 0 168.236 1.683 10 30 ADEERN N#Cc1nn(C2CC2)c2c1CCC2 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CO[C@@H](C=O)CC1CCC1 257909798 573953383 /nfs/dbraw/zinc/95/33/83/573953383.db2.gz AHHLYPPAQRTYQY-MRVPVSSYSA-N 0 0 142.198 1.391 10 30 ADEERN CCCN(CC#N)CCOC(C)C 45092731 573953429 /nfs/dbraw/zinc/95/34/29/573953429.db2.gz JKJJGHLKCMXCTL-UHFFFAOYSA-N 0 0 184.283 1.647 10 30 ADEERN C=CCC1=C(C)[C@@H](CO)CC1=O 238206958 573953552 /nfs/dbraw/zinc/95/35/52/573953552.db2.gz PHZUUCBDTGSLJD-MRVPVSSYSA-N 0 0 166.220 1.460 10 30 ADEERN CC(C)[C@H](O)C#CCl 238208052 573953558 /nfs/dbraw/zinc/95/35/58/573953558.db2.gz NSWMJKWVQTXBDY-ZCFIWIBFSA-N 0 0 132.590 1.203 10 30 ADEERN O=C[C@]1(O)CCc2ccccc21 257910056 573953620 /nfs/dbraw/zinc/95/36/20/573953620.db2.gz AJFRRIHHDTYWRM-SNVBAGLBSA-N 0 0 162.188 1.019 10 30 ADEERN N#C[C@@H]1CC[C@@H](O)C2(CCC2)C1 259587286 573953657 /nfs/dbraw/zinc/95/36/57/573953657.db2.gz KWLPOWJURODQPI-RKDXNWHRSA-N 0 0 165.236 1.841 10 30 ADEERN C=CCCC1=C(C)C[C@H](O)C1=O 238207918 573953663 /nfs/dbraw/zinc/95/36/63/573953663.db2.gz KNFXUDYVVYHCKE-VIFPVBQESA-N 0 0 166.220 1.603 10 30 ADEERN C#CCCC(=O)CC1CC1 87580941 573953675 /nfs/dbraw/zinc/95/36/75/573953675.db2.gz QNWBNNPGZIDSGI-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN N#Cc1nccc(-c2ccccn2)n1 259027028 573953683 /nfs/dbraw/zinc/95/36/83/573953683.db2.gz GUCZBGBKTMTQAX-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN COc1ccccc1C[C@@H](C=O)OC 257909492 573953727 /nfs/dbraw/zinc/95/37/27/573953727.db2.gz ZZGPQVHONSKLAN-JTQLQIEISA-N 0 0 194.230 1.452 10 30 ADEERN C=CCN[C@@H](C#N)C1CCC1 87585307 573953943 /nfs/dbraw/zinc/95/39/43/573953943.db2.gz OACXKCFLVLCZQI-VIFPVBQESA-N 0 0 150.225 1.454 10 30 ADEERN C=CC[C@@]1(O)CCS[C@@H]1C 235674766 573953958 /nfs/dbraw/zinc/95/39/58/573953958.db2.gz NPOORPKNSFQVMF-HTQZYQBOSA-N 0 0 158.266 1.819 10 30 ADEERN CC[C@@H](C)n1ncc(CC#N)c1N 87579934 573953980 /nfs/dbraw/zinc/95/39/80/573953980.db2.gz RQJFILIAXXLODT-SSDOTTSWSA-N 0 0 178.239 1.502 10 30 ADEERN C#CC[C@@H](CCCCCO)OC 238400865 573953991 /nfs/dbraw/zinc/95/39/91/573953991.db2.gz DHCBZUBNKUHDBB-JTQLQIEISA-N 0 0 170.252 1.577 10 30 ADEERN N#C[C@H](NC1CC1)C1CCC1 87585174 573954053 /nfs/dbraw/zinc/95/40/53/573954053.db2.gz RSINJMGIBABSTM-VIFPVBQESA-N 0 0 150.225 1.431 10 30 ADEERN COc1ccccc1C[C@H](C=O)OC 257909494 573954058 /nfs/dbraw/zinc/95/40/58/573954058.db2.gz ZZGPQVHONSKLAN-SNVBAGLBSA-N 0 0 194.230 1.452 10 30 ADEERN CC(C)COC(=O)N(C)[C@H](C)C#N 45143085 573955330 /nfs/dbraw/zinc/95/53/30/573955330.db2.gz VJNIIVIBQFOAPO-MRVPVSSYSA-N 0 0 184.239 1.623 10 30 ADEERN C#CC(NC(C)=O)(C(C)C)C(C)C 238209279 573954474 /nfs/dbraw/zinc/95/44/74/573954474.db2.gz MGHDDTUQEBLYFZ-UHFFFAOYSA-N 0 0 181.279 1.807 10 30 ADEERN CC1(C)[C@@H]2C=CC(=O)C=C[C@H]21 238210436 573954489 /nfs/dbraw/zinc/95/44/89/573954489.db2.gz YWHNBXMDUHORIF-RKDXNWHRSA-N 0 0 148.205 1.954 10 30 ADEERN Cc1nccn1CCN(C)[C@H](C)C#N 45144591 573954509 /nfs/dbraw/zinc/95/45/09/573954509.db2.gz AQRRARQSDXLJGF-SECBINFHSA-N 0 0 192.266 1.035 10 30 ADEERN CC[C@H]1CO[C@@H](C)CN1C[C@@H](C)C#N 42450688 573954517 /nfs/dbraw/zinc/95/45/17/573954517.db2.gz TZNVIWKDAZMAMN-DCAQKATOSA-N 0 0 196.294 1.645 10 30 ADEERN CCCCOC[C@](C)(C#N)NC 45213425 573954526 /nfs/dbraw/zinc/95/45/26/573954526.db2.gz ODCNNZBKLGOMBE-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN N#Cc1cc(C2CCOCC2)[nH]n1 259250570 573954535 /nfs/dbraw/zinc/95/45/35/573954535.db2.gz KQFHPNZOPAUGNZ-UHFFFAOYSA-N 0 0 177.207 1.175 10 30 ADEERN CC(C)[C@]1(C)OC=CC1=O 238208929 573954539 /nfs/dbraw/zinc/95/45/39/573954539.db2.gz XHVWLUNUMVAPNP-QMMMGPOBSA-N 0 0 140.182 1.514 10 30 ADEERN CC(C)[C@]1(C=O)CS1 238209613 573954560 /nfs/dbraw/zinc/95/45/60/573954560.db2.gz ZLSUFHXEXDCHNL-LURJTMIESA-N 0 0 130.212 1.327 10 30 ADEERN N#C[C@H](c1cccnc1)c1ncccn1 259027063 573954561 /nfs/dbraw/zinc/95/45/61/573954561.db2.gz DLQGJXBRUOEEOM-SNVBAGLBSA-N 0 0 196.213 1.527 10 30 ADEERN O=C(CCS)c1ccncc1 259027337 573954571 /nfs/dbraw/zinc/95/45/71/573954571.db2.gz DNJQLMMIXCZDPV-UHFFFAOYSA-N 0 0 167.233 1.584 10 30 ADEERN CC[C@H]1CO[C@H](C)CN1C[C@@H](C)C#N 42450684 573954632 /nfs/dbraw/zinc/95/46/32/573954632.db2.gz TZNVIWKDAZMAMN-AXFHLTTASA-N 0 0 196.294 1.645 10 30 ADEERN C=CCN[C@H](C#N)C1CCC1 87585308 573954635 /nfs/dbraw/zinc/95/46/35/573954635.db2.gz OACXKCFLVLCZQI-SECBINFHSA-N 0 0 150.225 1.454 10 30 ADEERN CO[C@H](CC=O)CC(F)(F)F 258462111 573954660 /nfs/dbraw/zinc/95/46/60/573954660.db2.gz HHFHSSLLZJBPMS-RXMQYKEDSA-N 0 0 170.130 1.543 10 30 ADEERN N#CCc1cnn(C2CCCC2)c1N 87579926 573954720 /nfs/dbraw/zinc/95/47/20/573954720.db2.gz CUAHKAWVQCTREN-UHFFFAOYSA-N 0 0 190.250 1.646 10 30 ADEERN CN(C)c1cccc(C#N)n1 81616692 573954736 /nfs/dbraw/zinc/95/47/36/573954736.db2.gz QTGOCPSALPMUII-UHFFFAOYSA-N 0 0 147.181 1.019 10 30 ADEERN C[C@](N)(C#N)CCOCC(F)(F)F 45209256 573954755 /nfs/dbraw/zinc/95/47/55/573954755.db2.gz QBSYKTWLYNZCCD-ZCFIWIBFSA-N 0 0 196.172 1.196 10 30 ADEERN CC[C@H](C)OCC[C@](C)(N)C#N 45214028 573954784 /nfs/dbraw/zinc/95/47/84/573954784.db2.gz HQECARXDBCFJQW-IUCAKERBSA-N 0 0 170.256 1.433 10 30 ADEERN N#C[C@@]1(N)CCC[C@H](C2CC2)C1 81642394 573954794 /nfs/dbraw/zinc/95/47/94/573954794.db2.gz UPAIPYXLIHIZFD-VHSXEESVSA-N 0 0 164.252 1.808 10 30 ADEERN CCCN[C@@](C)(C#N)COCCC 45213333 573954826 /nfs/dbraw/zinc/95/48/26/573954826.db2.gz IPGYNTMTHXWZHI-JTQLQIEISA-N 0 0 184.283 1.695 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@@H](C)CCC 127705066 573954829 /nfs/dbraw/zinc/95/48/29/573954829.db2.gz ALOJAGYYJQHZLP-UWVGGRQHSA-N 0 0 181.279 1.951 10 30 ADEERN CCN[C@H](C#N)C1CCC1 87585168 573954831 /nfs/dbraw/zinc/95/48/31/573954831.db2.gz MHCOETKVTSHVJK-MRVPVSSYSA-N 0 0 138.214 1.288 10 30 ADEERN CC(C)COC[C@@](C)(C#N)NC1CC1 45208228 573954839 /nfs/dbraw/zinc/95/48/39/573954839.db2.gz OATHVJCLUUKDFK-LLVKDONJSA-N 0 0 196.294 1.693 10 30 ADEERN CC(C)[C@H](C=O)CCC=O 238210188 573954878 /nfs/dbraw/zinc/95/48/78/573954878.db2.gz CZQWCLPFVSPOKD-QMMMGPOBSA-N 0 0 142.198 1.437 10 30 ADEERN CO[C@@H](CC=O)CC(F)(F)F 258462113 573954903 /nfs/dbraw/zinc/95/49/03/573954903.db2.gz HHFHSSLLZJBPMS-YFKPBYRVSA-N 0 0 170.130 1.543 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@H](C)CCC 127704857 573954909 /nfs/dbraw/zinc/95/49/09/573954909.db2.gz ALOJAGYYJQHZLP-ZJUUUORDSA-N 0 0 181.279 1.951 10 30 ADEERN CCCCOC[C@@](C)(C#N)NCC 45213428 573954930 /nfs/dbraw/zinc/95/49/30/573954930.db2.gz HJWHIEJELCRATO-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN COCC/C=C\CC=O 258189136 573954958 /nfs/dbraw/zinc/95/49/58/573954958.db2.gz MMNUYDFEWBDXPV-IHWYPQMZSA-N 0 0 128.171 1.168 10 30 ADEERN C[C@](C#N)(COCC1CC1)NC1CC1 45208794 573954982 /nfs/dbraw/zinc/95/49/82/573954982.db2.gz BSSCUWMVBFHKQX-NSHDSACASA-N 0 0 194.278 1.447 10 30 ADEERN C[C@H](C1CC1)n1ncc(CC#N)c1N 87579943 573955097 /nfs/dbraw/zinc/95/50/97/573955097.db2.gz QNVRSXDFVYIQEN-SSDOTTSWSA-N 0 0 190.250 1.502 10 30 ADEERN CC#CC[C@@H](CCCCO)OC 238400914 573955116 /nfs/dbraw/zinc/95/51/16/573955116.db2.gz GFGMZNWUFWDYGL-JTQLQIEISA-N 0 0 170.252 1.577 10 30 ADEERN C=C1CC[C@H](O)C1(C)C 238209223 573955127 /nfs/dbraw/zinc/95/51/27/573955127.db2.gz KGKYLBIWTWIHPB-ZETCQYMHSA-N 0 0 126.199 1.724 10 30 ADEERN CCn1nc(C)c([N+](=O)[O-])c1CC#N 85022865 573955137 /nfs/dbraw/zinc/95/51/37/573955137.db2.gz JLLUBZBEVJZEAC-UHFFFAOYSA-N 0 0 194.194 1.186 10 30 ADEERN CCC(CC)n1ncc(CC#N)c1N 87579939 573955174 /nfs/dbraw/zinc/95/51/74/573955174.db2.gz IWMHXICTBKYICH-UHFFFAOYSA-N 0 0 192.266 1.892 10 30 ADEERN C=C1CC[C@@](C=O)(C(C)C)[C@H](O)C1 238209595 573955215 /nfs/dbraw/zinc/95/52/15/573955215.db2.gz TZIVJHYBRMGBQX-GHMZBOCLSA-N 0 0 182.263 1.929 10 30 ADEERN CCSc1cccc(/C(N)=N/O)n1 81622910 573955249 /nfs/dbraw/zinc/95/52/49/573955249.db2.gz OFUPEVTYWOJTQB-UHFFFAOYSA-N 0 0 197.263 1.288 10 30 ADEERN C=C(C)CCON=C(N)CCOC 308471841 573957152 /nfs/dbraw/zinc/95/71/52/573957152.db2.gz KSAXEDNTPKEDNH-UHFFFAOYSA-N 0 0 186.255 1.278 10 30 ADEERN CCCCSC[C@@](C)(N)C#N 45215763 573957168 /nfs/dbraw/zinc/95/71/68/573957168.db2.gz NRAWVKQDHIRIAX-QMMMGPOBSA-N 0 0 172.297 1.761 10 30 ADEERN CC(C)[C@H](O)C(C)(C)/C=N/O 238210055 573957171 /nfs/dbraw/zinc/95/71/71/573957171.db2.gz JPSZWRULRDFTPN-JGESFRBXSA-N 0 0 159.229 1.490 10 30 ADEERN CCCN[C@@](C)(C#N)COCC1CC1 45208788 573957179 /nfs/dbraw/zinc/95/71/79/573957179.db2.gz CZCGTQLMTLXBFI-NSHDSACASA-N 0 0 196.294 1.695 10 30 ADEERN CCC(CC)(CO)/C(C)=N/O 238210120 573957193 /nfs/dbraw/zinc/95/71/93/573957193.db2.gz FEOCNHSYNWWSDG-VQHVLOKHSA-N 0 0 159.229 1.635 10 30 ADEERN N#C[C@H](C1CCC1)N1CCOCC1 87585774 573957212 /nfs/dbraw/zinc/95/72/12/573957212.db2.gz CATBNMLCBCBZHK-SNVBAGLBSA-N 0 0 180.251 1.011 10 30 ADEERN CCCN[C@@](C)(C#N)COC(C)C 45208261 573957229 /nfs/dbraw/zinc/95/72/29/573957229.db2.gz TVNPCGNHUHWGAL-JTQLQIEISA-N 0 0 184.283 1.693 10 30 ADEERN N#CC[C@H](O)C1CCC1 87586488 573957245 /nfs/dbraw/zinc/95/72/45/573957245.db2.gz QZAKCBQFTZWYAI-ZETCQYMHSA-N 0 0 125.171 1.061 10 30 ADEERN CCCCOCC[C@](C)(C#N)NC 45213490 573957254 /nfs/dbraw/zinc/95/72/54/573957254.db2.gz PEZSABBHBDCVNI-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN C#Cc1cccc(OC[C@H]2CO2)c1 104148899 573957279 /nfs/dbraw/zinc/95/72/79/573957279.db2.gz SRIVEOOMJGVWFO-NSHDSACASA-N 0 0 174.199 1.446 10 30 ADEERN C=C1CC[C@@](C=O)(C(C)C)[C@@H](O)C1 238209584 573957301 /nfs/dbraw/zinc/95/73/01/573957301.db2.gz TZIVJHYBRMGBQX-WDEREUQCSA-N 0 0 182.263 1.929 10 30 ADEERN CCO[C@H](C#N)C1CCC1 87586406 573957314 /nfs/dbraw/zinc/95/73/14/573957314.db2.gz WRELYVQNMCRRRT-MRVPVSSYSA-N 0 0 139.198 1.715 10 30 ADEERN CC(C)COC[C@](C)(C#N)NC(C)C 45208227 573957320 /nfs/dbraw/zinc/95/73/20/573957320.db2.gz XNXFEOWPDKUOJA-NSHDSACASA-N 0 0 198.310 1.939 10 30 ADEERN NN=CNc1ccccc1 104150365 573957329 /nfs/dbraw/zinc/95/73/29/573957329.db2.gz HMSGIUHEKJSIKM-UHFFFAOYSA-N 0 0 135.170 1.001 10 30 ADEERN CC(C)(C#N)[C@H](O)C1CCC1 87586535 573957350 /nfs/dbraw/zinc/95/73/50/573957350.db2.gz WHZCLHQMHWBRAZ-MRVPVSSYSA-N 0 0 153.225 1.697 10 30 ADEERN C=CC(C=C)[C@@H](O)C(C)C 238210112 573957355 /nfs/dbraw/zinc/95/73/55/573957355.db2.gz AHSLTEPFYYFFRR-VIFPVBQESA-N 0 0 140.226 1.992 10 30 ADEERN CC(C)N[C@](C)(C#N)COC(C)C 45208262 573957370 /nfs/dbraw/zinc/95/73/70/573957370.db2.gz PHNHGIBRPJAUTG-SNVBAGLBSA-N 0 0 184.283 1.692 10 30 ADEERN CCC(=O)NC1=CCCCC1=O 238208928 573957385 /nfs/dbraw/zinc/95/73/85/573957385.db2.gz RIBTZDNUFFCXPY-UHFFFAOYSA-N 0 0 167.208 1.150 10 30 ADEERN CC(C)[C@]12CC(=O)[C@](C)(C=O)[C@H]1C2 238208974 573957412 /nfs/dbraw/zinc/95/74/12/573957412.db2.gz LLCDJWBOGINKNU-IEBDPFPHSA-N 0 0 180.247 1.827 10 30 ADEERN CN(C)[C@@H](C#N)C1CCC1 87585766 573957416 /nfs/dbraw/zinc/95/74/16/573957416.db2.gz KYANKEZJDRYIRT-QMMMGPOBSA-N 0 0 138.214 1.240 10 30 ADEERN CC[C@H]1CO[C@H](C)CN1[C@@H](C)CC#N 42450732 573957462 /nfs/dbraw/zinc/95/74/62/573957462.db2.gz HGJFTHZUMUDSFA-AXFHLTTASA-N 0 0 196.294 1.788 10 30 ADEERN CCCCOC[C@@](C)(C#N)NC 45213422 573957489 /nfs/dbraw/zinc/95/74/89/573957489.db2.gz ODCNNZBKLGOMBE-SECBINFHSA-N 0 0 170.256 1.305 10 30 ADEERN CC[C@@H](C#N)[C@H](O)C1CCC1 87586495 573957498 /nfs/dbraw/zinc/95/74/98/573957498.db2.gz XNTNQKNLUVATOQ-CBAPKCEASA-N 0 0 153.225 1.697 10 30 ADEERN O=C[C@]1(F)CCCOCC1 257911623 573957525 /nfs/dbraw/zinc/95/75/25/573957525.db2.gz ANNSIVFBWAIOPE-ZETCQYMHSA-N 0 0 146.161 1.094 10 30 ADEERN CC(C)COCC[C@@](C)(N)C#N 45208243 573957573 /nfs/dbraw/zinc/95/75/73/573957573.db2.gz PPRFCGHZKXMYGT-SECBINFHSA-N 0 0 170.256 1.290 10 30 ADEERN CCCCOC[C@@](C)(C#N)NC1CC1 45213446 573957581 /nfs/dbraw/zinc/95/75/81/573957581.db2.gz UHJOKJKKSRTARF-LLVKDONJSA-N 0 0 196.294 1.837 10 30 ADEERN CCCCOCC[C@@](C)(C#N)NC 45213487 573957595 /nfs/dbraw/zinc/95/75/95/573957595.db2.gz PEZSABBHBDCVNI-JTQLQIEISA-N 0 0 184.283 1.695 10 30 ADEERN CCO[C@@H](C#N)C1CCC1 87586405 573957622 /nfs/dbraw/zinc/95/76/22/573957622.db2.gz WRELYVQNMCRRRT-QMMMGPOBSA-N 0 0 139.198 1.715 10 30 ADEERN C[C@@](N)(C#N)CCOCC(F)(F)F 45209258 573957623 /nfs/dbraw/zinc/95/76/23/573957623.db2.gz QBSYKTWLYNZCCD-LURJTMIESA-N 0 0 196.172 1.196 10 30 ADEERN O=CC(F)(F)C[C@@H]1CCSC1 257915629 573957630 /nfs/dbraw/zinc/95/76/30/573957630.db2.gz QTDCZVREXNWDEB-LURJTMIESA-N 0 0 180.219 1.964 10 30 ADEERN CC(C)COCC[C@](C)(N)C#N 45208242 573957641 /nfs/dbraw/zinc/95/76/41/573957641.db2.gz PPRFCGHZKXMYGT-VIFPVBQESA-N 0 0 170.256 1.290 10 30 ADEERN N#C[C@@H]1CCO[C@H]1C1CCC1 87586303 573957667 /nfs/dbraw/zinc/95/76/67/573957667.db2.gz ADGCTRCPUNGRDH-IUCAKERBSA-N 0 0 151.209 1.715 10 30 ADEERN CO[C@@H](C#N)C1CCC1 87586403 573957675 /nfs/dbraw/zinc/95/76/75/573957675.db2.gz OYPARBQHTVZMOQ-ZETCQYMHSA-N 0 0 125.171 1.325 10 30 ADEERN C[C@@](N)(C#N)CCOc1ccccc1 45212070 573957698 /nfs/dbraw/zinc/95/76/98/573957698.db2.gz WKBUWVKSACNXIK-NSHDSACASA-N 0 0 190.246 1.696 10 30 ADEERN CC[C@H](C#N)[C@H](O)C1CCC1 87586496 573957700 /nfs/dbraw/zinc/95/77/00/573957700.db2.gz XNTNQKNLUVATOQ-APPZFPTMSA-N 0 0 153.225 1.697 10 30 ADEERN CCCCCOCC[C@](C)(N)C#N 45213587 573957705 /nfs/dbraw/zinc/95/77/05/573957705.db2.gz AOTUAVIWYAURGY-JTQLQIEISA-N 0 0 184.283 1.824 10 30 ADEERN N#C[C@@]1([C@@H](O)C2CCC2)CCOC1 87586527 573957725 /nfs/dbraw/zinc/95/77/25/573957725.db2.gz LGPRCZULOVRPJU-UWVGGRQHSA-N 0 0 181.235 1.078 10 30 ADEERN C=C[C@@H](C)[C@@H](O)CCC(OC)OC 35923645 573957752 /nfs/dbraw/zinc/95/77/52/573957752.db2.gz JRBLROVJFPUCIL-BDAKNGLRSA-N 0 0 188.267 1.569 10 30 ADEERN C[C@H](C#N)N(C)Cc1cccc(C#N)c1 45143796 573957785 /nfs/dbraw/zinc/95/77/85/573957785.db2.gz QJRPDJJSWACBKK-SNVBAGLBSA-N 0 0 199.257 1.902 10 30 ADEERN N#CC1([C@H](O)C2CCC2)CCC1 87586526 573957803 /nfs/dbraw/zinc/95/78/03/573957803.db2.gz SGTYPWIKTKUHGB-SECBINFHSA-N 0 0 165.236 1.841 10 30 ADEERN CC[C@H](C)OCC[C@@](C)(N)C#N 45214034 573957856 /nfs/dbraw/zinc/95/78/56/573957856.db2.gz HQECARXDBCFJQW-DTWKUNHWSA-N 0 0 170.256 1.433 10 30 ADEERN O=CC(F)(F)C[C@H]1CCSC1 257915632 573957874 /nfs/dbraw/zinc/95/78/74/573957874.db2.gz QTDCZVREXNWDEB-ZCFIWIBFSA-N 0 0 180.219 1.964 10 30 ADEERN CC1CC[C@@](C)(CO)C(=O)C1=O 238212632 573957877 /nfs/dbraw/zinc/95/78/77/573957877.db2.gz JJEZTGCWEAZORP-VIFPVBQESA-N 0 0 170.208 1.180 10 30 ADEERN N#C[C@H]1CCO[C@H]1C1CCC1 87586305 573957934 /nfs/dbraw/zinc/95/79/34/573957934.db2.gz ADGCTRCPUNGRDH-BDAKNGLRSA-N 0 0 151.209 1.715 10 30 ADEERN CC(C)CCOCC[C@](C)(N)C#N 45208150 573957938 /nfs/dbraw/zinc/95/79/38/573957938.db2.gz OXSYCLJRXDHGMY-JTQLQIEISA-N 0 0 184.283 1.680 10 30 ADEERN CN[C@@H](C#N)c1ccc2ncoc2c1 259587974 573957939 /nfs/dbraw/zinc/95/79/39/573957939.db2.gz XQEUSTISZARFMA-VIFPVBQESA-N 0 0 187.202 1.612 10 30 ADEERN C=CCc1oc(C)cc(=O)c1O 238215791 573957966 /nfs/dbraw/zinc/95/79/66/573957966.db2.gz RNEBVFOMOPGCFP-MRVPVSSYSA-N 0 0 166.176 1.003 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)C1CCC1 87586497 573959494 /nfs/dbraw/zinc/95/94/94/573959494.db2.gz XNTNQKNLUVATOQ-IONNQARKSA-N 0 0 153.225 1.697 10 30 ADEERN CCCN[C@@](C)(C#N)CN(C)CC 45175854 573959511 /nfs/dbraw/zinc/95/95/11/573959511.db2.gz QSANYGTWOFEDPB-JTQLQIEISA-N 0 0 183.299 1.220 10 30 ADEERN CCCC=C=CC#CCO 238212777 573959514 /nfs/dbraw/zinc/95/95/14/573959514.db2.gz VYSFXKVJLZHUIK-UHFFFAOYSA-N 0 0 136.194 1.494 10 30 ADEERN C=CCCCCNCC(=O)OC(C)C 308471655 573958602 /nfs/dbraw/zinc/95/86/02/573958602.db2.gz IXSNJPDZQKMZIA-UHFFFAOYSA-N 0 0 199.294 1.884 10 30 ADEERN C[C@@](N)(C#N)CCOCC1CC1 45208822 573958608 /nfs/dbraw/zinc/95/86/08/573958608.db2.gz QZKKGERAOITTNQ-VIFPVBQESA-N 0 0 168.240 1.044 10 30 ADEERN CCCN[C@@](C)(C#N)CCOCC 45209465 573958656 /nfs/dbraw/zinc/95/86/56/573958656.db2.gz VUQVVAJPDDPZSV-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN N#Cc1cccc2sc(=O)oc12 257911924 573958668 /nfs/dbraw/zinc/95/86/68/573958668.db2.gz AXGKSOLJBIWQHG-UHFFFAOYSA-N 0 0 177.184 1.726 10 30 ADEERN N#C[C@@H](C1CCC1)N1CCCC1 87585770 573958707 /nfs/dbraw/zinc/95/87/07/573958707.db2.gz ROYDWBMXENODPR-JTQLQIEISA-N 0 0 164.252 1.774 10 30 ADEERN O[C@H](CCS)c1ccccn1 259249688 573958740 /nfs/dbraw/zinc/95/87/40/573958740.db2.gz TUOGNIUHVUVRAA-MRVPVSSYSA-N 0 0 169.249 1.435 10 30 ADEERN COc1nc(C#N)c2n1CCCC2 259251603 573958760 /nfs/dbraw/zinc/95/87/60/573958760.db2.gz DIOYXOMMCRTOGG-UHFFFAOYSA-N 0 0 177.207 1.100 10 30 ADEERN C[C@@](C#N)(COCC1CC1)NC1CC1 45208796 573958764 /nfs/dbraw/zinc/95/87/64/573958764.db2.gz BSSCUWMVBFHKQX-LLVKDONJSA-N 0 0 194.278 1.447 10 30 ADEERN CC(C)CCOCC[C@@](C)(N)C#N 45208151 573958802 /nfs/dbraw/zinc/95/88/02/573958802.db2.gz OXSYCLJRXDHGMY-SNVBAGLBSA-N 0 0 184.283 1.680 10 30 ADEERN C=CC[C@@H](N)C(=O)OCCCCC 127850526 573958807 /nfs/dbraw/zinc/95/88/07/573958807.db2.gz LAVZWRFPNKYUEE-SECBINFHSA-N 0 0 185.267 1.623 10 30 ADEERN CN[C@H](C#N)c1ccc2ncoc2c1 259587971 573958826 /nfs/dbraw/zinc/95/88/26/573958826.db2.gz XQEUSTISZARFMA-SECBINFHSA-N 0 0 187.202 1.612 10 30 ADEERN CC/C(C#C[C@](C)(O)CC)=C\CO 238212465 573958835 /nfs/dbraw/zinc/95/88/35/573958835.db2.gz LLKFIWBPMAVDEI-PFEDMVJOSA-N 0 0 182.263 1.480 10 30 ADEERN C[C@](N)(C#N)CCOCC1CC1 45208820 573958884 /nfs/dbraw/zinc/95/88/84/573958884.db2.gz QZKKGERAOITTNQ-SECBINFHSA-N 0 0 168.240 1.044 10 30 ADEERN CCCCOCCN(C)[C@H](C)C#N 45144501 573958913 /nfs/dbraw/zinc/95/89/13/573958913.db2.gz YKXYHGHYBSWEEA-SNVBAGLBSA-N 0 0 184.283 1.647 10 30 ADEERN C=C[C@@H]1C[C@@]1([NH3+])[P@](=O)([O-])C(C)C 238215484 573958920 /nfs/dbraw/zinc/95/89/20/573958920.db2.gz VBYHNVNUIUEWNC-HTQZYQBOSA-N 0 0 189.195 1.526 10 30 ADEERN CC#C[C@H](CO)CCCC 238212620 573958936 /nfs/dbraw/zinc/95/89/36/573958936.db2.gz UZFZSYRBNMAMOS-VIFPVBQESA-N 0 0 140.226 1.808 10 30 ADEERN N#C[C@]1([C@H](O)C2CCC2)CCOC1 87586530 573959172 /nfs/dbraw/zinc/95/91/72/573959172.db2.gz LGPRCZULOVRPJU-NXEZZACHSA-N 0 0 181.235 1.078 10 30 ADEERN C[C@H]1C[C@](Cl)(C#N)CO1 401920606 573959182 /nfs/dbraw/zinc/95/91/82/573959182.db2.gz ISICOHAHASXXDS-WDSKDSINSA-N 0 0 145.589 1.296 10 30 ADEERN N#C[C@@H]1CN(C2CCCC2)CCS1 259587929 573959211 /nfs/dbraw/zinc/95/92/11/573959211.db2.gz BZXUOGMTOKKBPV-SNVBAGLBSA-N 0 0 196.319 1.870 10 30 ADEERN N#CC[C@@H](O)C1CCC1 87586487 573959267 /nfs/dbraw/zinc/95/92/67/573959267.db2.gz QZAKCBQFTZWYAI-SSDOTTSWSA-N 0 0 125.171 1.061 10 30 ADEERN CC1=C(Cl)[C@@H]2C(=O)C=C[C@H]12 238211431 573959389 /nfs/dbraw/zinc/95/93/89/573959389.db2.gz KTLQWVCBNJPYLP-VDTYLAMSSA-N 0 0 154.596 1.884 10 30 ADEERN CCCN=CNc1ccccn1 238211919 573959394 /nfs/dbraw/zinc/95/93/94/573959394.db2.gz XHVNRKKWNGKBCU-UHFFFAOYSA-N 0 0 163.224 1.741 10 30 ADEERN C[C@@H](C#N)CC(=O)C1CCC1 87585694 573959421 /nfs/dbraw/zinc/95/94/21/573959421.db2.gz OUFBSHRQUHMPAO-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN C[C@H](CC#N)C(=O)C1CCC1 87585692 573959461 /nfs/dbraw/zinc/95/94/61/573959461.db2.gz LTEPQEIJFPHLCX-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN SCc1nc2ncccc2o1 259252486 573962243 /nfs/dbraw/zinc/96/22/43/573962243.db2.gz AKPSGPCJRFFCGO-UHFFFAOYSA-N 0 0 166.205 1.653 10 30 ADEERN CC(C)N[C@@H](C#N)COCC1CC1 45326366 573962250 /nfs/dbraw/zinc/96/22/50/573962250.db2.gz DEOZBWNBVGFAQB-JTQLQIEISA-N 0 0 182.267 1.303 10 30 ADEERN CSC(=N[C@H]1CCC[C@H]1C)NC#N 87587619 573962260 /nfs/dbraw/zinc/96/22/60/573962260.db2.gz RKPZWZLDRVLDCI-SFYZADRCSA-N 0 0 197.307 1.965 10 30 ADEERN CC(C)CCN(C)C[C@](C)(N)C#N 45177882 573962278 /nfs/dbraw/zinc/96/22/78/573962278.db2.gz IHZIQYDBZOULGW-SNVBAGLBSA-N 0 0 183.299 1.205 10 30 ADEERN CCO[C@H](C=O)CC(F)(F)F 257913515 573962292 /nfs/dbraw/zinc/96/22/92/573962292.db2.gz AUMIJFBRKHGISH-YFKPBYRVSA-N 0 0 170.130 1.543 10 30 ADEERN CCCN[C@@](C)(C#N)CN1CCCC1 45175194 573962295 /nfs/dbraw/zinc/96/22/95/573962295.db2.gz FJDOXKIOTHEZKC-NSHDSACASA-N 0 0 195.310 1.364 10 30 ADEERN C=C(CC)CCC=O 85070517 573962314 /nfs/dbraw/zinc/96/23/14/573962314.db2.gz VAQWCCUHRRVFSL-UHFFFAOYSA-N 0 0 112.172 1.932 10 30 ADEERN CSC(=NCC1CC1)NC#N 87587281 573962366 /nfs/dbraw/zinc/96/23/66/573962366.db2.gz WJGADPXGJMUYRM-UHFFFAOYSA-N 0 0 169.253 1.186 10 30 ADEERN CC[C@@H](C)N(CC)C[C@@](C)(C#N)NC 45175961 573962424 /nfs/dbraw/zinc/96/24/24/573962424.db2.gz KFJVULIFOHRWCH-GHMZBOCLSA-N 0 0 197.326 1.608 10 30 ADEERN CC1=CC(=O)C=CCC1 238216320 573962432 /nfs/dbraw/zinc/96/24/32/573962432.db2.gz FQAPARBPDJNTAE-UHFFFAOYSA-N 0 0 122.167 1.852 10 30 ADEERN CCCN(C)C[C@](C)(C#N)NCC 45175827 573962453 /nfs/dbraw/zinc/96/24/53/573962453.db2.gz WZOPRMLGPJHPFB-JTQLQIEISA-N 0 0 183.299 1.220 10 30 ADEERN CC1=CC(=O)C=C(C)C12CC[C@H](O)C2 238216225 573962493 /nfs/dbraw/zinc/96/24/93/573962493.db2.gz MYAAGMFBGITTEG-JTQLQIEISA-N 0 0 192.258 1.993 10 30 ADEERN CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C=O)C2 238216478 573962517 /nfs/dbraw/zinc/96/25/17/573962517.db2.gz IENGFDVIOGPWOJ-IEBDPFPHSA-N 0 0 182.263 1.763 10 30 ADEERN CS/C(=N\C#N)N(C)C(C)C 87587294 573962531 /nfs/dbraw/zinc/96/25/31/573962531.db2.gz MCIAOFCRJODPQL-CLFYSBASSA-N 0 0 171.269 1.527 10 30 ADEERN CC(C)[Si](C)(C)C#CCO 238216100 573962543 /nfs/dbraw/zinc/96/25/43/573962543.db2.gz CQZPBQOXFGHUCE-UHFFFAOYSA-N 0 0 156.301 1.640 10 30 ADEERN C#CCn1cc(C)nc1CC 715092147 573962577 /nfs/dbraw/zinc/96/25/77/573962577.db2.gz RUEBSTFBMVKHII-UHFFFAOYSA-N 0 0 148.209 1.387 10 30 ADEERN CN[C@H](CC#N)c1ccc[nH]1 259250953 573962581 /nfs/dbraw/zinc/96/25/81/573962581.db2.gz HFVWJZKLGNWDKL-SSDOTTSWSA-N 0 0 149.197 1.189 10 30 ADEERN CC(C)OCCC[C@](C)(N)C#N 45325926 573962620 /nfs/dbraw/zinc/96/26/20/573962620.db2.gz WREIMCNHCKZSEO-VIFPVBQESA-N 0 0 170.256 1.433 10 30 ADEERN N#C[C@H](N)C[C@H]1CCCSC1 259588120 573962629 /nfs/dbraw/zinc/96/26/29/573962629.db2.gz FRUIPFFBPMXEMS-HTQZYQBOSA-N 0 0 170.281 1.371 10 30 ADEERN CS/C(=N/C#N)N1CC[C@@H](C)C1 87587441 573962644 /nfs/dbraw/zinc/96/26/44/573962644.db2.gz XWKDTQZVTDHWRX-PLVWVKTPSA-N 0 0 183.280 1.528 10 30 ADEERN CSC(=N[C@@H]1CCC[C@H]1C)NC#N 87587621 573962656 /nfs/dbraw/zinc/96/26/56/573962656.db2.gz RKPZWZLDRVLDCI-HTQZYQBOSA-N 0 0 197.307 1.965 10 30 ADEERN C[C@](O)(C=O)CC1CCCC1 85073762 573962667 /nfs/dbraw/zinc/96/26/67/573962667.db2.gz BVDUYIQPWCNNLB-SECBINFHSA-N 0 0 156.225 1.517 10 30 ADEERN CCCCN(C[C@@](C)(N)C#N)C1CC1 45177091 573962691 /nfs/dbraw/zinc/96/26/91/573962691.db2.gz BNILUWQQVIDQOW-NSHDSACASA-N 0 0 195.310 1.492 10 30 ADEERN CC1=CC(=O)CC[C@]12CCC[C@@H]2O 238217155 573962708 /nfs/dbraw/zinc/96/27/08/573962708.db2.gz RADHFVMSZKDCLO-WDEREUQCSA-N 0 0 180.247 1.827 10 30 ADEERN Cc1ccc(C#N)c2c1OCCO2 257913322 573962731 /nfs/dbraw/zinc/96/27/31/573962731.db2.gz BBHYTHNZLWBTIV-UHFFFAOYSA-N 0 0 175.187 1.638 10 30 ADEERN CCCCC#C[C@@H](O)[C@@H]1CCCC1=O 238216618 573962752 /nfs/dbraw/zinc/96/27/52/573962752.db2.gz SHYJHVDZOWSKFP-WDEREUQCSA-N 0 0 194.274 1.910 10 30 ADEERN COc1ccc(F)cc1C(=O)C#N 259251026 573962754 /nfs/dbraw/zinc/96/27/54/573962754.db2.gz SCWLAJBPEVSMGN-UHFFFAOYSA-N 0 0 179.150 1.541 10 30 ADEERN N#Cc1cn2[nH]c(C3CC3)cc2n1 259588124 573962756 /nfs/dbraw/zinc/96/27/56/573962756.db2.gz FRUIYMQDYWGJED-UHFFFAOYSA-N 0 0 172.191 1.411 10 30 ADEERN N#CC[C@@H]1CCCc2cncnc21 259588115 573962762 /nfs/dbraw/zinc/96/27/62/573962762.db2.gz FROUIFMRJIRMSI-QMMMGPOBSA-N 0 0 173.219 1.810 10 30 ADEERN C[C@@](O)(C=O)c1cccs1 85073832 573962768 /nfs/dbraw/zinc/96/27/68/573962768.db2.gz AXYPDHZVMXQGLC-SSDOTTSWSA-N 0 0 156.206 1.155 10 30 ADEERN COc1ccccc1[C@](C)(O)C=O 85073724 573962775 /nfs/dbraw/zinc/96/27/75/573962775.db2.gz UNFZERKMCLGBJR-SNVBAGLBSA-N 0 0 180.203 1.102 10 30 ADEERN CSC(=NC#N)Nc1cnn(C)c1 87587382 573962799 /nfs/dbraw/zinc/96/27/99/573962799.db2.gz KUJTZTLWKPQHFJ-UHFFFAOYSA-N 0 0 195.251 1.032 10 30 ADEERN CCCCCN(C)C[C@](C)(N)C#N 45176076 573962802 /nfs/dbraw/zinc/96/28/02/573962802.db2.gz QVZBLFAQSJWNLK-SNVBAGLBSA-N 0 0 183.299 1.349 10 30 ADEERN C#CC(C)(C)Nc1ncnc(C)c1F 235848589 573962827 /nfs/dbraw/zinc/96/28/27/573962827.db2.gz NAYNPEIDXGRNAN-UHFFFAOYSA-N 0 0 193.225 1.748 10 30 ADEERN Cc1ccc([C@](C)(O)C=O)cc1 85073856 573962832 /nfs/dbraw/zinc/96/28/32/573962832.db2.gz LTTAROMURXPIFV-SNVBAGLBSA-N 0 0 164.204 1.401 10 30 ADEERN CCCN(C)C[C@@](C)(C#N)NC1CC1 45175837 573962836 /nfs/dbraw/zinc/96/28/36/573962836.db2.gz AWAKLGXXNRTLSG-LLVKDONJSA-N 0 0 195.310 1.362 10 30 ADEERN CCCN(CC)C[C@@](C)(C#N)NCC 45176036 573962851 /nfs/dbraw/zinc/96/28/51/573962851.db2.gz PPCOJMWNZZAQAH-LLVKDONJSA-N 0 0 197.326 1.610 10 30 ADEERN CN[C@H](C#N)COCCC(C)C 45325640 573962864 /nfs/dbraw/zinc/96/28/64/573962864.db2.gz SUOKGFTXXHGDMX-SECBINFHSA-N 0 0 170.256 1.161 10 30 ADEERN CCCCN(CC)C[C@](C)(N)C#N 45174863 573962915 /nfs/dbraw/zinc/96/29/15/573962915.db2.gz KVGBZPNJWXIWHJ-SNVBAGLBSA-N 0 0 183.299 1.349 10 30 ADEERN CCCCC#C[C@@H](O)[C@H]1CCOC1=O 238216744 573962927 /nfs/dbraw/zinc/96/29/27/573962927.db2.gz MVIWWDFBTQIKQC-NXEZZACHSA-N 0 0 196.246 1.104 10 30 ADEERN CC(C)CN(C[C@](C)(N)C#N)C1CC1 45177242 573962928 /nfs/dbraw/zinc/96/29/28/573962928.db2.gz BBUKAFSSPZPLOQ-LLVKDONJSA-N 0 0 195.310 1.348 10 30 ADEERN CN[C@](C)(C#N)CCn1ccnc1C 45183705 573962943 /nfs/dbraw/zinc/96/29/43/573962943.db2.gz KIYMRRZLZYTZNF-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN C=CCC[C@]1(O)C=CC(=O)C=C1C 238216406 573962945 /nfs/dbraw/zinc/96/29/45/573962945.db2.gz UWYRTFKKOURABC-NSHDSACASA-N 0 0 178.231 1.769 10 30 ADEERN CCC(C)(C)N=C(NC#N)SC 87587269 573962980 /nfs/dbraw/zinc/96/29/80/573962980.db2.gz HQVWGTWJAVHMGM-UHFFFAOYSA-N 0 0 185.296 1.965 10 30 ADEERN CC1=CC(=O)C(C)(C)C=CC1=O 238215915 573962982 /nfs/dbraw/zinc/96/29/82/573962982.db2.gz UHPXDVUZJMFEDI-UHFFFAOYSA-N 0 0 164.204 1.667 10 30 ADEERN CC[C@H]1CCCN1C[C@@](C)(C#N)NC 45174569 573963021 /nfs/dbraw/zinc/96/30/21/573963021.db2.gz RYQCCXHZQINPLP-WDEREUQCSA-N 0 0 195.310 1.362 10 30 ADEERN C[C@@](O)(C=O)Cc1ccccc1 85073918 573963046 /nfs/dbraw/zinc/96/30/46/573963046.db2.gz PQAXKDDXTKILER-JTQLQIEISA-N 0 0 164.204 1.179 10 30 ADEERN N#C[C@@H](N)C[C@H]1CCCSC1 259588122 573963053 /nfs/dbraw/zinc/96/30/53/573963053.db2.gz FRUIPFFBPMXEMS-SFYZADRCSA-N 0 0 170.281 1.371 10 30 ADEERN CCCN[C@@](C)(C#N)CN(CC)CC 45175242 573963060 /nfs/dbraw/zinc/96/30/60/573963060.db2.gz QYZRAGMNMZEBHK-NSHDSACASA-N 0 0 197.326 1.610 10 30 ADEERN CCO[C@@H](C=O)CC(F)(F)F 257913490 573963066 /nfs/dbraw/zinc/96/30/66/573963066.db2.gz AUMIJFBRKHGISH-RXMQYKEDSA-N 0 0 170.130 1.543 10 30 ADEERN CS/C(=N\C#N)N[C@H]1CC1(C)C 87587554 573963088 /nfs/dbraw/zinc/96/30/88/573963088.db2.gz ZSYGJCXYBBNENI-LURJTMIESA-N 0 0 183.280 1.575 10 30 ADEERN CC(C)N[C@@](C)(C#N)CN(C)C(C)C 45175448 573963105 /nfs/dbraw/zinc/96/31/05/573963105.db2.gz UGXJFBYMAKQMTQ-NSHDSACASA-N 0 0 197.326 1.607 10 30 ADEERN CSC(=N[C@H](C)C1CC1)NC#N 87587375 573963159 /nfs/dbraw/zinc/96/31/59/573963159.db2.gz WKCLIVDUJOSGFX-ZCFIWIBFSA-N 0 0 183.280 1.575 10 30 ADEERN CC(C)N(CCC#N)c1ccncn1 42530859 573963162 /nfs/dbraw/zinc/96/31/62/573963162.db2.gz HVEAPXWFSZKTIK-UHFFFAOYSA-N 0 0 190.250 1.605 10 30 ADEERN CCC(C)(C)OCC[C@](C)(N)C#N 45207812 573963175 /nfs/dbraw/zinc/96/31/75/573963175.db2.gz QYYCSQOIRCHIAR-JTQLQIEISA-N 0 0 184.283 1.823 10 30 ADEERN CCCCC#C[C@@H](O)C1CC1 238216322 573963185 /nfs/dbraw/zinc/96/31/85/573963185.db2.gz AKRKESDQKWUHQT-SNVBAGLBSA-N 0 0 152.237 1.951 10 30 ADEERN Cc1cccc(NC2(C#N)COC2)c1 87597485 573967292 /nfs/dbraw/zinc/96/72/92/573967292.db2.gz DWJOHSJHSNWCCN-UHFFFAOYSA-N 0 0 188.230 1.700 10 30 ADEERN C=C[C@@H](O)CC#CCCC 238219404 573967297 /nfs/dbraw/zinc/96/72/97/573967297.db2.gz NMFMTCLSDRBOAC-SECBINFHSA-N 0 0 138.210 1.727 10 30 ADEERN CCCSC[C@H](C#N)NC1CC1 45333647 573967308 /nfs/dbraw/zinc/96/73/08/573967308.db2.gz DFCKGBSHTGBKTB-VIFPVBQESA-N 0 0 184.308 1.774 10 30 ADEERN C=C(C)C(=O)c1cscn1 87588883 573967349 /nfs/dbraw/zinc/96/73/49/573967349.db2.gz KHSKWWYNPTZMRO-UHFFFAOYSA-N 0 0 153.206 1.902 10 30 ADEERN COC[C@H](C)N(C)[C@@H](C)CC#N 42518233 573967393 /nfs/dbraw/zinc/96/73/93/573967393.db2.gz ATUQSNKDBMAPQE-IUCAKERBSA-N 0 0 170.256 1.255 10 30 ADEERN CCCCN(CCCC)C[C@@H](N)C#N 45308422 573967413 /nfs/dbraw/zinc/96/74/13/573967413.db2.gz CVAOPNLCWDRLHJ-NSHDSACASA-N 0 0 197.326 1.739 10 30 ADEERN CCCCCOC[C@@H](C#N)NCC 45330400 573967426 /nfs/dbraw/zinc/96/74/26/573967426.db2.gz JWMPARHCMIVGGP-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN CC[C@@H](C)OCCC[C@@](C)(N)C#N 45330861 573967451 /nfs/dbraw/zinc/96/74/51/573967451.db2.gz GOFRXTXMWOATSQ-NXEZZACHSA-N 0 0 184.283 1.823 10 30 ADEERN CN(C)c1ccccc1[C@H](N)C#N 259588304 573967469 /nfs/dbraw/zinc/96/74/69/573967469.db2.gz FUVNRSNUHZUWAE-SECBINFHSA-N 0 0 175.235 1.276 10 30 ADEERN CN(O)C(=O)c1cccc([N+](=O)[O-])c1 247964609 573967533 /nfs/dbraw/zinc/96/75/33/573967533.db2.gz RSGUFQDMSNXHNK-UHFFFAOYSA-N 0 0 196.162 1.056 10 30 ADEERN CC[C@@H](CC#N)N(CCOC)C1CC1 42518249 573967604 /nfs/dbraw/zinc/96/76/04/573967604.db2.gz KCFJNLWUFMXDNZ-JTQLQIEISA-N 0 0 196.294 1.789 10 30 ADEERN N#CC1(NC2CCCCCC2)COC1 87597595 573967648 /nfs/dbraw/zinc/96/76/48/573967648.db2.gz VICQMXROCBUCJO-UHFFFAOYSA-N 0 0 194.278 1.591 10 30 ADEERN C[C@@](O)(C=O)Cc1ccncc1Cl 85074039 573967670 /nfs/dbraw/zinc/96/76/70/573967670.db2.gz FOPRJLRFZAEAID-VIFPVBQESA-N 0 0 199.637 1.227 10 30 ADEERN CC(C)[N@H+](CCC#N)C[C@H](C)C(=O)[O-] 42529511 573967671 /nfs/dbraw/zinc/96/76/71/573967671.db2.gz OZBFWZDPUDLFCB-VIFPVBQESA-N 0 0 198.266 1.331 10 30 ADEERN Cc1cccc([C@@](C)(O)C=O)c1C 85074528 573967674 /nfs/dbraw/zinc/96/76/74/573967674.db2.gz YUPBWEXDBHYQMC-NSHDSACASA-N 0 0 178.231 1.710 10 30 ADEERN CCCCC#C[C@](C)(O)[C@H](C)O 238218909 573967679 /nfs/dbraw/zinc/96/76/79/573967679.db2.gz QAHJYRCWPRQYRO-UWVGGRQHSA-N 0 0 170.252 1.312 10 30 ADEERN C[C@@](O)(C=O)c1ccccc1F 85074541 573967681 /nfs/dbraw/zinc/96/76/81/573967681.db2.gz LFALIYZPQRFWHP-SECBINFHSA-N 0 0 168.167 1.232 10 30 ADEERN CCCCOC[C@@H](C#N)NCC 45330305 573967692 /nfs/dbraw/zinc/96/76/92/573967692.db2.gz ZYLUGNUPPYUFGO-SECBINFHSA-N 0 0 170.256 1.305 10 30 ADEERN CC(C)[N@H+](CCC#N)[C@H](C)C(=O)[O-] 42529418 573967697 /nfs/dbraw/zinc/96/76/97/573967697.db2.gz WHEONFQZPINZIV-MRVPVSSYSA-N 0 0 184.239 1.084 10 30 ADEERN C=CC(=O)c1cscn1 87589035 573967707 /nfs/dbraw/zinc/96/77/07/573967707.db2.gz MMVGNEZYGRQLGY-UHFFFAOYSA-N 0 0 139.179 1.512 10 30 ADEERN C#C[C@]12O[C@H]1CCC(C)(C)C2=O 238218784 573967716 /nfs/dbraw/zinc/96/77/16/573967716.db2.gz GXMNPBIRWRUWKU-XVKPBYJWSA-N 0 0 164.204 1.146 10 30 ADEERN Cc1ccc([C@](C)(O)C=O)c(C)c1 85074523 573967722 /nfs/dbraw/zinc/96/77/22/573967722.db2.gz NHNBNZAOOIRXME-LLVKDONJSA-N 0 0 178.231 1.710 10 30 ADEERN C[C@](O)(C=O)Cc1ccccc1F 85074201 573967794 /nfs/dbraw/zinc/96/77/94/573967794.db2.gz XSIXIUCHVLJPLO-SNVBAGLBSA-N 0 0 182.194 1.318 10 30 ADEERN CC[C@@H](C)OC[C@@H](C#N)NC(C)C 45330835 573967828 /nfs/dbraw/zinc/96/78/28/573967828.db2.gz LILICOCWWOYRSL-NXEZZACHSA-N 0 0 184.283 1.692 10 30 ADEERN COc1c(C#N)[nH]ccc1=S 306946937 573967854 /nfs/dbraw/zinc/96/78/54/573967854.db2.gz OAFWMVCOMSVZHK-UHFFFAOYSA-N 0 0 166.205 1.251 10 30 ADEERN N#CC1(Nc2ccccc2F)COC1 87597502 573967860 /nfs/dbraw/zinc/96/78/60/573967860.db2.gz UGVFMUKFIDELQU-UHFFFAOYSA-N 0 0 192.193 1.530 10 30 ADEERN CC(C)N(CCC#N)C[C@H](C)C#N 42528738 573967861 /nfs/dbraw/zinc/96/78/61/573967861.db2.gz JIWBZOJURSHSJQ-SNVBAGLBSA-N 0 0 179.267 1.770 10 30 ADEERN CC1CCC([C@@](C)(O)C=O)CC1 85074571 573967869 /nfs/dbraw/zinc/96/78/69/573967869.db2.gz MSRZNWNCRXAVCH-RTBKNWGFSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@](O)(C=O)Cc1ccsc1 85074269 573967878 /nfs/dbraw/zinc/96/78/78/573967878.db2.gz UBSQHNPZWNZMLC-MRVPVSSYSA-N 0 0 170.233 1.241 10 30 ADEERN COc1ccc2c(c1)C[C@@H](C=O)S2 258191749 573967885 /nfs/dbraw/zinc/96/78/85/573967885.db2.gz UAFOHNMUVBULCQ-VIFPVBQESA-N 0 0 194.255 1.911 10 30 ADEERN C#C[C@H](O)[C@H](C)/C=C/C(C)C 238219006 573967902 /nfs/dbraw/zinc/96/79/02/573967902.db2.gz JUISELIDMZAZIW-YJOJJWFDSA-N 0 0 152.237 1.829 10 30 ADEERN C#C[C@H](O)/C=C/C(C)C 238219226 573967923 /nfs/dbraw/zinc/96/79/23/573967923.db2.gz VGJYAEOYNKALTA-GJIOHYHPSA-N 0 0 124.183 1.193 10 30 ADEERN Cc1ccc(C)c([C@@](C)(O)C=O)c1 85074051 573967930 /nfs/dbraw/zinc/96/79/30/573967930.db2.gz YGCGBKTYVDHOCN-NSHDSACASA-N 0 0 178.231 1.710 10 30 ADEERN CCCCOC[C@H](C#N)NCCC 45330313 573967960 /nfs/dbraw/zinc/96/79/60/573967960.db2.gz SJUMNQODOKMDHN-JTQLQIEISA-N 0 0 184.283 1.695 10 30 ADEERN CC[C@@H](C)OCCC[C@](C)(N)C#N 45330856 573967965 /nfs/dbraw/zinc/96/79/65/573967965.db2.gz GOFRXTXMWOATSQ-ZJUUUORDSA-N 0 0 184.283 1.823 10 30 ADEERN CCCCC#C[C@H](O)[C@H]1CCCC1=O 238218312 573967994 /nfs/dbraw/zinc/96/79/94/573967994.db2.gz SHYJHVDZOWSKFP-MNOVXSKESA-N 0 0 194.274 1.910 10 30 ADEERN COCCN(C1CC1)[C@H](C)CC#N 42518267 573968025 /nfs/dbraw/zinc/96/80/25/573968025.db2.gz WONSTPJJHBDKBQ-SECBINFHSA-N 0 0 182.267 1.399 10 30 ADEERN C=C[C@H](NCC)c1cscn1 87595238 573968031 /nfs/dbraw/zinc/96/80/31/573968031.db2.gz ARHWUUYGMMWRMT-ZETCQYMHSA-N 0 0 168.265 1.980 10 30 ADEERN CCCN(CCC)C[C@H](C#N)NC 45307506 573968055 /nfs/dbraw/zinc/96/80/55/573968055.db2.gz QFDMJDLZGXLREX-JTQLQIEISA-N 0 0 183.299 1.220 10 30 ADEERN CCCC#CCCN1C(=O)CC[C@@H]1O 238218787 573968068 /nfs/dbraw/zinc/96/80/68/573968068.db2.gz VZECTBGBYWSEGW-JTQLQIEISA-N 0 0 195.262 1.121 10 30 ADEERN N#CC1(Nc2ccc(F)cc2)COC1 87597478 573968127 /nfs/dbraw/zinc/96/81/27/573968127.db2.gz PLWUMBYQGPBVGA-UHFFFAOYSA-N 0 0 192.193 1.530 10 30 ADEERN Cc1ccc(NC2(C#N)COC2)cc1 87597476 573968163 /nfs/dbraw/zinc/96/81/63/573968163.db2.gz OXVVWGFUGVWGEY-UHFFFAOYSA-N 0 0 188.230 1.700 10 30 ADEERN CC[C@H](C)OC[C@H](C#N)NC1CC1 45330853 573968166 /nfs/dbraw/zinc/96/81/66/573968166.db2.gz XXFAGJHYERUNAQ-WPRPVWTQSA-N 0 0 182.267 1.446 10 30 ADEERN C[C@](O)(C=O)Cc1ccccc1Cl 85074213 573970119 /nfs/dbraw/zinc/97/01/19/573970119.db2.gz KVDKAPWWLCPVLR-SNVBAGLBSA-N 0 0 198.649 1.832 10 30 ADEERN COc1ccc(C)cc1[C@@](C)(O)C=O 85074521 573970125 /nfs/dbraw/zinc/97/01/25/573970125.db2.gz XZWZZOQWGSHZJS-NSHDSACASA-N 0 0 194.230 1.410 10 30 ADEERN Cc1cc(C)cc([C@@](C)(O)C=O)c1 85074364 573969299 /nfs/dbraw/zinc/96/92/99/573969299.db2.gz GWTBYGNGBARYOQ-NSHDSACASA-N 0 0 178.231 1.710 10 30 ADEERN CC(C)[C@@H]1C=C(CO)C(=O)CC1 238228249 573969300 /nfs/dbraw/zinc/96/93/00/573969300.db2.gz JHGGTIJTYNRZNH-QMMMGPOBSA-N 0 0 168.236 1.540 10 30 ADEERN Cc1cc(C)c(C#N)c(N2CCC2)n1 306941715 573969301 /nfs/dbraw/zinc/96/93/01/573969301.db2.gz DFCYHIMBCKUSES-UHFFFAOYSA-N 0 0 187.246 1.780 10 30 ADEERN C=C(CC=O)CC1CCOCC1 258192885 573969308 /nfs/dbraw/zinc/96/93/08/573969308.db2.gz MTZPXXFDTMKGJR-UHFFFAOYSA-N 0 0 168.236 1.948 10 30 ADEERN C[C@@](O)(C=O)Cc1ccccc1F 85074203 573969318 /nfs/dbraw/zinc/96/93/18/573969318.db2.gz XSIXIUCHVLJPLO-JTQLQIEISA-N 0 0 182.194 1.318 10 30 ADEERN COc1ccc(C)cc1[C@](C)(O)C=O 85074519 573970129 /nfs/dbraw/zinc/97/01/29/573970129.db2.gz XZWZZOQWGSHZJS-LLVKDONJSA-N 0 0 194.230 1.410 10 30 ADEERN C[C@](O)(C=O)Cc1cccc(Cl)c1 85074319 573969432 /nfs/dbraw/zinc/96/94/32/573969432.db2.gz HIOCDYUAQOMFSR-SNVBAGLBSA-N 0 0 198.649 1.832 10 30 ADEERN CC(=O)Cc1noc(C2CC2)c1C#N 259590114 573969454 /nfs/dbraw/zinc/96/94/54/573969454.db2.gz FMIHVZKVRCRHRL-UHFFFAOYSA-N 0 0 190.202 1.555 10 30 ADEERN CCCN[C@H](C#N)CO[C@H](C)CC 45330830 573969462 /nfs/dbraw/zinc/96/94/62/573969462.db2.gz BFSIQNBGNOOIGR-NXEZZACHSA-N 0 0 184.283 1.693 10 30 ADEERN COc1cccc([C@@](C)(O)C=O)c1 85074500 573969464 /nfs/dbraw/zinc/96/94/64/573969464.db2.gz WPSHAMQWHWGQEO-JTQLQIEISA-N 0 0 180.203 1.102 10 30 ADEERN C=C1CC[C@H](C(C)C)[C@@H]1O 238228203 573969468 /nfs/dbraw/zinc/96/94/68/573969468.db2.gz DEOGIUBZORCHNY-RKDXNWHRSA-N 0 0 140.226 1.970 10 30 ADEERN C[C@](O)(C=O)c1ccc(Cl)cc1 85074517 573969477 /nfs/dbraw/zinc/96/94/77/573969477.db2.gz XJESOZADYRXVOF-VIFPVBQESA-N 0 0 184.622 1.746 10 30 ADEERN C=C1CCC(C)(C(N)=O)CC1 238228514 573969513 /nfs/dbraw/zinc/96/95/13/573969513.db2.gz DBEMRQCYLHMTBD-UHFFFAOYSA-N 0 0 153.225 1.608 10 30 ADEERN CCCN[C@H](C#N)CN(CC)CC 45306766 573969533 /nfs/dbraw/zinc/96/95/33/573969533.db2.gz DOGMEJZTCFWJKG-SNVBAGLBSA-N 0 0 183.299 1.220 10 30 ADEERN C[C@@](O)(C=O)c1cc(F)cc(F)c1 85074349 573969582 /nfs/dbraw/zinc/96/95/82/573969582.db2.gz ZFYIFZUTNIHQKP-SECBINFHSA-N 0 0 186.157 1.371 10 30 ADEERN CCN1c2cccc(C)c2C[C@H]1C=O 258192573 573969586 /nfs/dbraw/zinc/96/95/86/573969586.db2.gz NKSWOSQWLIWHAK-JTQLQIEISA-N 0 0 189.258 1.945 10 30 ADEERN Cc1ccc(F)cc1[C@@](C)(O)C=O 85074232 573969587 /nfs/dbraw/zinc/96/95/87/573969587.db2.gz FKOLQRLUQSVORR-JTQLQIEISA-N 0 0 182.194 1.541 10 30 ADEERN N#CC1(NC2CCCCC2)COC1 87597592 573969624 /nfs/dbraw/zinc/96/96/24/573969624.db2.gz BQZKGYHWHKDIBC-UHFFFAOYSA-N 0 0 180.251 1.201 10 30 ADEERN N#CC(=O)C1CCCCC1 104349179 573969630 /nfs/dbraw/zinc/96/96/30/573969630.db2.gz KVTSVGLONDUACT-UHFFFAOYSA-N 0 0 137.182 1.659 10 30 ADEERN Cc1ccccc1NC1(C#N)COC1 87597494 573969660 /nfs/dbraw/zinc/96/96/60/573969660.db2.gz XKELYGDGAYKSTD-UHFFFAOYSA-N 0 0 188.230 1.700 10 30 ADEERN CCCCCOC[C@H](C#N)NCC 45330403 573969686 /nfs/dbraw/zinc/96/96/86/573969686.db2.gz JWMPARHCMIVGGP-JTQLQIEISA-N 0 0 184.283 1.695 10 30 ADEERN Cc1cc([C@@](C)(O)C=O)ccc1F 85074247 573969692 /nfs/dbraw/zinc/96/96/92/573969692.db2.gz LMZAQVCZEMHQLJ-JTQLQIEISA-N 0 0 182.194 1.541 10 30 ADEERN N#CC1(Nc2cccc(F)c2)COC1 87597487 573969706 /nfs/dbraw/zinc/96/97/06/573969706.db2.gz RGFAXNXIZSZYOO-UHFFFAOYSA-N 0 0 192.193 1.530 10 30 ADEERN C[C@@](O)(C=O)c1ccc(F)cc1F 85074402 573969711 /nfs/dbraw/zinc/96/97/11/573969711.db2.gz FMEQCRNLXMKSAO-SECBINFHSA-N 0 0 186.157 1.371 10 30 ADEERN CCCN[C@H](C#N)CN1CCCCC1 45307443 573969720 /nfs/dbraw/zinc/96/97/20/573969720.db2.gz BNXZMZSHSXSBCV-LLVKDONJSA-N 0 0 195.310 1.364 10 30 ADEERN CCN(CC)C[C@@H](C#N)NC(C)C 45306770 573969789 /nfs/dbraw/zinc/96/97/89/573969789.db2.gz IXOSCPUBJVKHES-SNVBAGLBSA-N 0 0 183.299 1.218 10 30 ADEERN N#Cc1ccc(N)c2cc(N)sc12 306944024 573969801 /nfs/dbraw/zinc/96/98/01/573969801.db2.gz WVBJZNQTPDWZPB-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN CCC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C=O 238228321 573969810 /nfs/dbraw/zinc/96/98/10/573969810.db2.gz DVAOCWFKWGIWSW-QCBRBAQYSA-N 0 0 178.231 1.603 10 30 ADEERN CC1=CC[C@H](C(C)C)C(C=O)=C1O 238227325 573969868 /nfs/dbraw/zinc/96/98/68/573969868.db2.gz WYFNCDLPROMATD-NXEZZACHSA-N 0 0 180.247 1.993 10 30 ADEERN Cc1nc2occc2c(C#N)c1N 259590236 573969881 /nfs/dbraw/zinc/96/98/81/573969881.db2.gz FXGSUJZDNRSBAE-UHFFFAOYSA-N 0 0 173.175 1.590 10 30 ADEERN C#C[C@@H](CCC(N)=O)C(C)C 238227893 573969888 /nfs/dbraw/zinc/96/98/88/573969888.db2.gz SGXQDLVLGVPPOR-QMMMGPOBSA-N 0 0 153.225 1.157 10 30 ADEERN CC1(C)CC[C@]2(CC(N)=O)O[C@]12C 238228132 573969891 /nfs/dbraw/zinc/96/98/91/573969891.db2.gz DKMAPZIQGKQZGJ-NXEZZACHSA-N 0 0 183.251 1.210 10 30 ADEERN COCCC[C@](C)(C#N)NC1CC1 45326616 573969913 /nfs/dbraw/zinc/96/99/13/573969913.db2.gz LXZAGJCCKWTKDV-SNVBAGLBSA-N 0 0 182.267 1.447 10 30 ADEERN Cc1cccc(C[C@@](C)(O)C=O)c1 85074550 573969916 /nfs/dbraw/zinc/96/99/16/573969916.db2.gz DWUZIMSHFJHNNP-LLVKDONJSA-N 0 0 178.231 1.487 10 30 ADEERN C=C1CC[C@H](C(C)C)C(=O)[C@H]1O 238228185 573969982 /nfs/dbraw/zinc/96/99/82/573969982.db2.gz LCAIFHXELHRCJJ-BDAKNGLRSA-N 0 0 168.236 1.539 10 30 ADEERN Cc1ccc(F)cc1[C@](C)(O)C=O 85074230 573970025 /nfs/dbraw/zinc/97/00/25/573970025.db2.gz FKOLQRLUQSVORR-SNVBAGLBSA-N 0 0 182.194 1.541 10 30 ADEERN Cc1nc2c([nH]1)[C@@H](C#N)CCC2 259590045 573970036 /nfs/dbraw/zinc/97/00/36/573970036.db2.gz BVQLPBCEABXVCH-SSDOTTSWSA-N 0 0 161.208 1.662 10 30 ADEERN COc1ccc2c(c1)C[C@H](C=O)S2 258191747 573970045 /nfs/dbraw/zinc/97/00/45/573970045.db2.gz 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/nfs/dbraw/zinc/97/21/69/573972169.db2.gz YJQGSTBECKZRGP-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN CO/C(=N/N)c1cccc(C)c1 104396078 573972170 /nfs/dbraw/zinc/97/21/70/573972170.db2.gz QQLLBXXDWHTDTD-PKNBQFBNSA-N 0 0 164.208 1.262 10 30 ADEERN CO/C(=C/C(C)=O)C(F)(F)F 104395670 573972246 /nfs/dbraw/zinc/97/22/46/573972246.db2.gz QQEOHTKCFLSXRC-HWKANZROSA-N 0 0 168.114 1.668 10 30 ADEERN CCC(C)(C)OC[C@H](C#N)NC1CC1 45324850 573972281 /nfs/dbraw/zinc/97/22/81/573972281.db2.gz OKUXAUXEMUISTM-JTQLQIEISA-N 0 0 196.294 1.836 10 30 ADEERN CCN[C@H](C#N)COCCCC(C)C 45324716 573972324 /nfs/dbraw/zinc/97/23/24/573972324.db2.gz VZJWKAMMXFRLKA-LLVKDONJSA-N 0 0 198.310 1.941 10 30 ADEERN C#CC[C@@H](N)C(=O)O[C@H](C)CC(C)C 127823726 573972356 /nfs/dbraw/zinc/97/23/56/573972356.db2.gz ORNNITMXWIHAJJ-NXEZZACHSA-N 0 0 197.278 1.315 10 30 ADEERN CN(CC1CCCCC1)C[C@@H](N)C#N 45320142 573972426 /nfs/dbraw/zinc/97/24/26/573972426.db2.gz VUPGOYHAXQGIRK-NSHDSACASA-N 0 0 195.310 1.349 10 30 ADEERN CCC[C@@H]([NH3+])c1cc(C#N)cnc1N 238229322 573972434 /nfs/dbraw/zinc/97/24/34/573972434.db2.gz IPRSEORDGGVOPK-SECBINFHSA-N 0 0 190.250 1.335 10 30 ADEERN CCOC(=O)[C@H]1O[C@]1(C)c1cc[nH]c1 259254416 573972495 /nfs/dbraw/zinc/97/24/95/573972495.db2.gz KXSWHOTYAWOENG-PSASIEDQSA-N 0 0 195.218 1.192 10 30 ADEERN CC(C)SC[C@@H](C#N)NC1CC1 45366311 573972512 /nfs/dbraw/zinc/97/25/12/573972512.db2.gz QVSVAEVUZDFWKL-SECBINFHSA-N 0 0 184.308 1.772 10 30 ADEERN CCN[C@@H](C#N)COCCCC(C)C 45324720 573972547 /nfs/dbraw/zinc/97/25/47/573972547.db2.gz VZJWKAMMXFRLKA-NSHDSACASA-N 0 0 198.310 1.941 10 30 ADEERN C=CC[C@@H](N)C(=O)OCCCC 127815039 573972556 /nfs/dbraw/zinc/97/25/56/573972556.db2.gz DEZCSXOKETWYQN-MRVPVSSYSA-N 0 0 171.240 1.233 10 30 ADEERN C/C=C/C#CCC/C=C/CO 198634225 573972610 /nfs/dbraw/zinc/97/26/10/573972610.db2.gz OOJRQUQZVZRITE-VHYPUYLQSA-N 0 0 150.221 1.895 10 30 ADEERN N#Cc1scc2c1CCCN2 259590443 573972641 /nfs/dbraw/zinc/97/26/41/573972641.db2.gz GACQTVBCAUAUNK-UHFFFAOYSA-N 0 0 164.233 1.978 10 30 ADEERN CCO/C(=N/N)c1ccccc1C 104393195 573972689 /nfs/dbraw/zinc/97/26/89/573972689.db2.gz ALRJFPSBCHIOLF-ZRDIBKRKSA-N 0 0 178.235 1.652 10 30 ADEERN CCCCCCOC[C@@H](N)C#N 45323372 573972725 /nfs/dbraw/zinc/97/27/25/573972725.db2.gz SETRYPJPGBSFEH-VIFPVBQESA-N 0 0 170.256 1.434 10 30 ADEERN CCc1ncc(C#N)n1-c1ccccn1 259254222 573972737 /nfs/dbraw/zinc/97/27/37/573972737.db2.gz DYPQNRGSIBNNAD-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN N#C[C@H](N)CSCc1ccccc1 45333861 573972769 /nfs/dbraw/zinc/97/27/69/573972769.db2.gz VGYMKOXODUKIMN-JTQLQIEISA-N 0 0 192.287 1.771 10 30 ADEERN C[C@H](CC=O)c1c(F)ccc(O)c1O 258194466 573972825 /nfs/dbraw/zinc/97/28/25/573972825.db2.gz XUPNLRMKNNKQSO-ZCFIWIBFSA-N 0 0 198.193 1.929 10 30 ADEERN C[C@@](N)(C#N)CCCCn1ccnc1 45321409 573972852 /nfs/dbraw/zinc/97/28/52/573972852.db2.gz BSDXTAASKVQGGB-JTQLQIEISA-N 0 0 192.266 1.294 10 30 ADEERN C=CC[C@H](N)C(=O)O[C@@H](C)CC(C)C 127823480 573972872 /nfs/dbraw/zinc/97/28/72/573972872.db2.gz WTHMWVIEBRSTSA-UWVGGRQHSA-N 0 0 199.294 1.868 10 30 ADEERN CC1(C)C(=O)[C@]2(C=O)CC[C@H]1C2 238229505 573972884 /nfs/dbraw/zinc/97/28/84/573972884.db2.gz CQJDPLPDOQRQOX-OIBJUYFYSA-N 0 0 166.220 1.581 10 30 ADEERN CN[C@@H](C#N)COCCCC(C)C 45324713 573974738 /nfs/dbraw/zinc/97/47/38/573974738.db2.gz ZPPBYLAUCJGVJQ-JTQLQIEISA-N 0 0 184.283 1.551 10 30 ADEERN CCC1(CC)O[C@@]1(C=O)CC 238229832 573974831 /nfs/dbraw/zinc/97/48/31/573974831.db2.gz CDJMVIXYLAOPLL-SECBINFHSA-N 0 0 156.225 1.923 10 30 ADEERN CCC[C@@H]([NH3+])c1cc(C#N)ccc1N 238229291 573974863 /nfs/dbraw/zinc/97/48/63/573974863.db2.gz OMSAGVMVQBRDQN-SNVBAGLBSA-N 0 0 189.262 1.940 10 30 ADEERN CO/C=C/C(=O)CC(C)C 104398068 573974888 /nfs/dbraw/zinc/97/48/88/573974888.db2.gz HHMBSKPFGNJLPJ-SNAWJCMRSA-N 0 0 142.198 1.762 10 30 ADEERN CCO/C(=N/N)c1ccc(C)cc1 104393201 573974905 /nfs/dbraw/zinc/97/49/05/573974905.db2.gz LDVHHXXXDJRPFU-ZRDIBKRKSA-N 0 0 178.235 1.652 10 30 ADEERN CCN[C@@H](C#N)COC(C)(C)CC 45324831 573974963 /nfs/dbraw/zinc/97/49/63/573974963.db2.gz YHDOMKXQZFVUTO-VIFPVBQESA-N 0 0 184.283 1.693 10 30 ADEERN C=CC[C@H](N)C(=O)O[C@@H](C)CC 127817035 573975037 /nfs/dbraw/zinc/97/50/37/573975037.db2.gz YKQHLLOMJIZFOZ-YUMQZZPRSA-N 0 0 171.240 1.232 10 30 ADEERN CN[C@H](C#N)CO[C@@H]1CCC[C@@H](C)C1 45323632 573975040 /nfs/dbraw/zinc/97/50/40/573975040.db2.gz RFHWWWRHJMMTBA-GMTAPVOTSA-N 0 0 196.294 1.693 10 30 ADEERN CC(C)CCCOC[C@@H](N)C#N 45324707 573975063 /nfs/dbraw/zinc/97/50/63/573975063.db2.gz LQPQYHKXGWAMHN-VIFPVBQESA-N 0 0 170.256 1.290 10 30 ADEERN N#Cc1ccc(C[NH2+]CC2CC2)o1 135481739 573975067 /nfs/dbraw/zinc/97/50/67/573975067.db2.gz MNCNWZFTOBXFKK-UHFFFAOYSA-N 0 0 176.219 1.651 10 30 ADEERN C=CC(O)=C(C)C(=O)CC 238230077 573975073 /nfs/dbraw/zinc/97/50/73/573975073.db2.gz HELMBJIEQXVVSI-ZCFIWIBFSA-N 0 0 140.182 1.357 10 30 ADEERN CC#CC#CCCCCCO 198636285 573975151 /nfs/dbraw/zinc/97/51/51/573975151.db2.gz QKDOSPDQMISMRC-UHFFFAOYSA-N 0 0 150.221 1.566 10 30 ADEERN C[C@](N)(C#N)CCCCn1ccnc1 45321405 573975191 /nfs/dbraw/zinc/97/51/91/573975191.db2.gz BSDXTAASKVQGGB-SNVBAGLBSA-N 0 0 192.266 1.294 10 30 ADEERN CCC(C)(C)OC[C@@H](C#N)NC1CC1 45324847 573975215 /nfs/dbraw/zinc/97/52/15/573975215.db2.gz OKUXAUXEMUISTM-SNVBAGLBSA-N 0 0 196.294 1.836 10 30 ADEERN Cc1conc1-c1nc(C#N)c[nH]1 259590300 573975216 /nfs/dbraw/zinc/97/52/16/573975216.db2.gz FXXKNGOYUURWPR-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN C=CC[C@H](N)C(=O)OC1CCCCC1 127820070 573975253 /nfs/dbraw/zinc/97/52/53/573975253.db2.gz GDFAYDRQGGGNHS-JTQLQIEISA-N 0 0 197.278 1.766 10 30 ADEERN CN(CC1CCCCC1)C[C@H](N)C#N 45320139 573975257 /nfs/dbraw/zinc/97/52/57/573975257.db2.gz VUPGOYHAXQGIRK-LLVKDONJSA-N 0 0 195.310 1.349 10 30 ADEERN Cc1nccn1CCC[C@@](C)(N)C#N 45321630 573975286 /nfs/dbraw/zinc/97/52/86/573975286.db2.gz FMCZMNFDKFBAQV-SNVBAGLBSA-N 0 0 192.266 1.213 10 30 ADEERN CC1=CCCC(C)(C)[C@]1(O)C=O 238229533 573975306 /nfs/dbraw/zinc/97/53/06/573975306.db2.gz AFIYJVHBOSPFNW-JTQLQIEISA-N 0 0 168.236 1.683 10 30 ADEERN CC(C)C(=O)NC1CCC(C#N)CC1 259254660 573975334 /nfs/dbraw/zinc/97/53/34/573975334.db2.gz SUAGPXYTACIJJV-UHFFFAOYSA-N 0 0 194.278 1.841 10 30 ADEERN CCOC(=O)[C@@H]1O[C@@]1(C)c1cc[nH]c1 259254426 573975338 /nfs/dbraw/zinc/97/53/38/573975338.db2.gz KXSWHOTYAWOENG-WPRPVWTQSA-N 0 0 195.218 1.192 10 30 ADEERN C=CC[C@@H](N)C(=O)O[C@H](C)CC 127816398 573975380 /nfs/dbraw/zinc/97/53/80/573975380.db2.gz YKQHLLOMJIZFOZ-HTQZYQBOSA-N 0 0 171.240 1.232 10 30 ADEERN CC1=CCCC(C)(C)[C@@]1(O)C=O 238229151 573975397 /nfs/dbraw/zinc/97/53/97/573975397.db2.gz AFIYJVHBOSPFNW-SNVBAGLBSA-N 0 0 168.236 1.683 10 30 ADEERN C[C@](N)(C#N)CCCCn1cccn1 45321862 573975426 /nfs/dbraw/zinc/97/54/26/573975426.db2.gz WEPVNTCNWVJUDA-SNVBAGLBSA-N 0 0 192.266 1.294 10 30 ADEERN CO[C@@]1(C#N)CCC[C@@H]1C 85091030 573976348 /nfs/dbraw/zinc/97/63/48/573976348.db2.gz POZMJSXHKSGRBH-JGVFFNPUSA-N 0 0 139.198 1.715 10 30 ADEERN CCC[C@H](C)[C@H](C#N)OC 85090978 573976352 /nfs/dbraw/zinc/97/63/52/573976352.db2.gz 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/nfs/dbraw/zinc/00/43/07/574004307.db2.gz KDMANHPGVQLDCI-VIFPVBQESA-N 0 0 193.250 1.390 10 30 ADEERN C#Cc1ccnc(OCC)c1 209779264 574004313 /nfs/dbraw/zinc/00/43/13/574004313.db2.gz FUHWKTYMWLEGDZ-UHFFFAOYSA-N 0 0 147.177 1.462 10 30 ADEERN O[C@@H](CS)c1ccc(F)cc1F 259271011 574004354 /nfs/dbraw/zinc/00/43/54/574004354.db2.gz QXYWASWBIIZOIB-QMMMGPOBSA-N 0 0 190.214 1.928 10 30 ADEERN C#Cc1ccnc(F)c1CC 209769723 574004358 /nfs/dbraw/zinc/00/43/58/574004358.db2.gz KXNNMIHVGJRFBR-UHFFFAOYSA-N 0 0 149.168 1.764 10 30 ADEERN COc1ccc(C)c([C@H](N)CC#N)c1 104485454 574004368 /nfs/dbraw/zinc/00/43/68/574004368.db2.gz WFOOYRONGPPKKY-LLVKDONJSA-N 0 0 190.246 1.917 10 30 ADEERN C=C(CC=O)c1ccc(O)cc1 258199553 574004378 /nfs/dbraw/zinc/00/43/78/574004378.db2.gz NEUGJCCGSTZDFY-UHFFFAOYSA-N 0 0 162.188 1.994 10 30 ADEERN C[C@H](C#N)Cn1ccn(C2CC2)c1=O 87666422 574004379 /nfs/dbraw/zinc/00/43/79/574004379.db2.gz WVTHVJCWDCAZLN-MRVPVSSYSA-N 0 0 191.234 1.144 10 30 ADEERN CN(C)C(=O)c1cc(N=[N+]=[N-])ccn1 87667276 574004393 /nfs/dbraw/zinc/00/43/93/574004393.db2.gz ADEJCMMBVIKECO-UHFFFAOYSA-N 0 0 191.194 1.725 10 30 ADEERN Cc1ccnc(N=[N+]=[N-])n1 87667264 574004399 /nfs/dbraw/zinc/00/43/99/574004399.db2.gz GYKJYQABXCUVRR-UHFFFAOYSA-N 0 0 135.130 1.727 10 30 ADEERN Cc1ccn2nc(N=[N+]=[N-])nc2c1 87667269 574003736 /nfs/dbraw/zinc/00/37/36/574003736.db2.gz ZLCGZRCAHRBEJL-UHFFFAOYSA-N 0 0 174.167 1.980 10 30 ADEERN CCCCC1=CC(=O)C[C@H]1O 238239910 574004744 /nfs/dbraw/zinc/00/47/44/574004744.db2.gz KUGALZUDODWALZ-SECBINFHSA-N 0 0 154.209 1.437 10 30 ADEERN C=CCC[C@H](NN)[C@@H]1C[C@H]1C 253012302 574004753 /nfs/dbraw/zinc/00/47/53/574004753.db2.gz SQOSIZYKDQMMCP-HLTSFMKQSA-N 0 0 154.257 1.441 10 30 ADEERN CC#CC[C@H](C[C@@H]1CC[C@H]2C[C@@H]12)NN 716926521 574004786 /nfs/dbraw/zinc/00/47/86/574004786.db2.gz TVWJCFDWXDLWTD-YFKTTZPYSA-N 0 0 192.306 1.668 10 30 ADEERN N#CCc1ccc(F)cc1C=O 104485056 574004814 /nfs/dbraw/zinc/00/48/14/574004814.db2.gz VESSUIJHICUABD-UHFFFAOYSA-N 0 0 163.151 1.704 10 30 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146.193 1.495 10 30 ADEERN C=CCC[C@H](NN)[C@H]1C[C@H]1C 253012303 574005171 /nfs/dbraw/zinc/00/51/71/574005171.db2.gz SQOSIZYKDQMMCP-VGMNWLOBSA-N 0 0 154.257 1.441 10 30 ADEERN C#Cc1ccc(OCC)nc1N 209778022 574005206 /nfs/dbraw/zinc/00/52/06/574005206.db2.gz IXVLDIIHYGMDGU-UHFFFAOYSA-N 0 0 162.192 1.044 10 30 ADEERN CCc1ccc(O)cc1[C@H](N)CC#N 104488442 574005210 /nfs/dbraw/zinc/00/52/10/574005210.db2.gz PGETZWINMHIFGQ-LLVKDONJSA-N 0 0 190.246 1.868 10 30 ADEERN CCn1cncc1/C=C/C(C)=O 85184360 574005221 /nfs/dbraw/zinc/00/52/21/574005221.db2.gz UOYJUGGWKVNCFY-SNAWJCMRSA-N 0 0 164.208 1.505 10 30 ADEERN COC(=O)c1ccc(N=[N+]=[N-])nn1 87667291 574005230 /nfs/dbraw/zinc/00/52/30/574005230.db2.gz ZFTUNVYNQLOEHL-UHFFFAOYSA-N 0 0 179.139 1.205 10 30 ADEERN C#Cc1nc(OCC)ccc1N 209778167 574005332 /nfs/dbraw/zinc/00/53/32/574005332.db2.gz ROXNNUMMQBSSOO-UHFFFAOYSA-N 0 0 162.192 1.044 10 30 ADEERN CC1=C(C)C(=O)[C@]2(C=CCC2)O1 238245694 574005334 /nfs/dbraw/zinc/00/53/34/574005334.db2.gz 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/nfs/dbraw/zinc/00/68/51/574006851.db2.gz DZRYQCYDHSLVTL-UHFFFAOYSA-N 0 0 158.201 1.518 10 30 ADEERN CCn1cncc1[C@H](C#N)N(C)C 85185269 574006871 /nfs/dbraw/zinc/00/68/71/574006871.db2.gz VJCJUVVDMQPTRX-QMMMGPOBSA-N 0 0 178.239 1.029 10 30 ADEERN CCc1c(O)cccc1[C@H](N)CC#N 104485462 574006908 /nfs/dbraw/zinc/00/69/08/574006908.db2.gz KROQYZKLAKXGEH-SNVBAGLBSA-N 0 0 190.246 1.868 10 30 ADEERN CCOc1cc(N=[N+]=[N-])ncn1 87667467 574006910 /nfs/dbraw/zinc/00/69/10/574006910.db2.gz NPSNXHFCCXKWJL-UHFFFAOYSA-N 0 0 165.156 1.817 10 30 ADEERN C[C@@H]1CCCCN1C(=O)C1(C#N)CC1 87671536 574006917 /nfs/dbraw/zinc/00/69/17/574006917.db2.gz ARFAJJYPGKZEMX-SECBINFHSA-N 0 0 192.262 1.691 10 30 ADEERN CCCO[C@@H](C)[C@@H](C)C=O 238245427 574006974 /nfs/dbraw/zinc/00/69/74/574006974.db2.gz XAIWLYNAIPTVOV-YUMQZZPRSA-N 0 0 144.214 1.637 10 30 ADEERN CCc1cc(O)ccc1[C@H](N)CC#N 104487113 574006985 /nfs/dbraw/zinc/00/69/85/574006985.db2.gz WRSNICWJVADLAP-LLVKDONJSA-N 0 0 190.246 1.868 10 30 ADEERN C#CC(C)(C)NC(=O)C1(C#N)CCC1 87671785 574006989 /nfs/dbraw/zinc/00/69/89/574006989.db2.gz BTXZJPOEMGBJHE-UHFFFAOYSA-N 0 0 190.246 1.208 10 30 ADEERN COc1cc(N=[N+]=[N-])ncn1 87667305 574007047 /nfs/dbraw/zinc/00/70/47/574007047.db2.gz KBZHFUYBQZIEPW-UHFFFAOYSA-N 0 0 151.129 1.427 10 30 ADEERN CCn1ccnc1N=[N+]=[N-] 87667334 574007077 /nfs/dbraw/zinc/00/70/77/574007077.db2.gz RAZQANYMIQCHES-UHFFFAOYSA-N 0 0 137.146 1.845 10 30 ADEERN C[C@@H]1CN(C(=O)C2(C#N)CC2)C[C@@H]1C 87671820 574007083 /nfs/dbraw/zinc/00/70/83/574007083.db2.gz ILBDLXOQYGCQMF-DTORHVGOSA-N 0 0 192.262 1.405 10 30 ADEERN C#Cc1cnc(CC)cc1C 209771581 574007088 /nfs/dbraw/zinc/00/70/88/574007088.db2.gz NBQDMJCSNQPZSS-UHFFFAOYSA-N 0 0 145.205 1.934 10 30 ADEERN [N-]=[N+]=Nc1ccc([N+](=O)[O-])nc1 87667347 574007109 /nfs/dbraw/zinc/00/71/09/574007109.db2.gz VGHMWIOYWSRKHZ-UHFFFAOYSA-N 0 0 165.112 1.932 10 30 ADEERN C#Cc1ncccc1OCC 209778348 574007118 /nfs/dbraw/zinc/00/71/18/574007118.db2.gz OPBHHCGLAYCFSD-UHFFFAOYSA-N 0 0 147.177 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192.262 1.597 10 30 ADEERN C#Cc1cccnc1NCC 209775685 574007209 /nfs/dbraw/zinc/00/72/09/574007209.db2.gz AAXDRBWDQOAXST-UHFFFAOYSA-N 0 0 146.193 1.495 10 30 ADEERN C#Cc1cccnc1CC 209772192 574007216 /nfs/dbraw/zinc/00/72/16/574007216.db2.gz HSGFGZXYLDECCF-UHFFFAOYSA-N 0 0 131.178 1.625 10 30 ADEERN CCC1=CC(=O)C[C@]1(O)CC 238239363 574007278 /nfs/dbraw/zinc/00/72/78/574007278.db2.gz YYRQYUBDYLTFEO-SECBINFHSA-N 0 0 154.209 1.437 10 30 ADEERN CCC(C)(C)NC(=O)C1(C#N)CCC1 87671529 574007279 /nfs/dbraw/zinc/00/72/79/574007279.db2.gz FOIMNZLMOFDDNU-UHFFFAOYSA-N 0 0 194.278 1.985 10 30 ADEERN C#CCSC(=O)NCCC 238239924 574007285 /nfs/dbraw/zinc/00/72/85/574007285.db2.gz PPQTZIOUXVNOFK-UHFFFAOYSA-N 0 0 157.238 1.472 10 30 ADEERN CC(C)n1cncc1[C@@H]1CO1 85189361 574007294 /nfs/dbraw/zinc/00/72/94/574007294.db2.gz TYDIADZSHIWCFW-QMMMGPOBSA-N 0 0 152.197 1.535 10 30 ADEERN C[C@H]1CCN(C(=O)C2(C#N)CC2)C1 87671671 574007302 /nfs/dbraw/zinc/00/73/02/574007302.db2.gz LECLUQPGSRSRMC-QMMMGPOBSA-N 0 0 178.235 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/nfs/dbraw/zinc/01/11/23/574011123.db2.gz AYAHPVFYLSWGGO-HJWRWDBZSA-N 0 0 175.231 1.993 10 30 ADEERN Cc1cc(-c2ocnc2C#N)nn1C 259592636 574011139 /nfs/dbraw/zinc/01/11/39/574011139.db2.gz DSAKNLMSJJNOAL-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN Cc1cc(C)c(N)c([C@@H](N)CC#N)c1 104494522 574011202 /nfs/dbraw/zinc/01/12/02/574011202.db2.gz ZTBIILNAUUSUFK-JTQLQIEISA-N 0 0 189.262 1.799 10 30 ADEERN CC1=C(C)C[C@H]([C@H]2CO2)[C@@H](C=O)C1 238246473 574011203 /nfs/dbraw/zinc/01/12/03/574011203.db2.gz SHBAEAXTBQZLFK-OUAUKWLOSA-N 0 0 180.247 1.947 10 30 ADEERN C#C[C@@H](O)[C@@]1(C)CCC(C)=CO1 238246415 574011212 /nfs/dbraw/zinc/01/12/12/574011212.db2.gz HGCXLJWAJSGPMO-NXEZZACHSA-N 0 0 166.220 1.453 10 30 ADEERN C#C[C@H](O)[C@]1(C)CCC(C)=CO1 238246466 574011386 /nfs/dbraw/zinc/01/13/86/574011386.db2.gz HGCXLJWAJSGPMO-UWVGGRQHSA-N 0 0 166.220 1.453 10 30 ADEERN COc1ccc([C@H](N)CC#N)c(C)n1 104490187 574011404 /nfs/dbraw/zinc/01/14/04/574011404.db2.gz HXMBZAYHFFPXET-SECBINFHSA-N 0 0 191.234 1.312 10 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/nfs/dbraw/zinc/01/81/57/574018157.db2.gz ADBBHLHFROVCMX-UHFFFAOYSA-N 0 0 156.204 1.191 10 30 ADEERN C=CCn1c(C2CC2)nc(C)cc1=O 585384734 574018163 /nfs/dbraw/zinc/01/81/63/574018163.db2.gz CQWIQKXUXJXELH-UHFFFAOYSA-N 0 0 190.246 1.615 10 30 ADEERN CCCCCCCCNC(N)N=N 111431257 574018204 /nfs/dbraw/zinc/01/82/04/574018204.db2.gz MDHUTKMSNDEISD-UHFFFAOYSA-N 0 0 186.303 1.125 10 30 ADEERN C=CC(=O)[C@H]1CCCS1 87701077 574018372 /nfs/dbraw/zinc/01/83/72/574018372.db2.gz ZVAQNJUILMGLGU-SSDOTTSWSA-N 0 0 142.223 1.637 10 30 ADEERN C#CC[C@@H](O)[C@@H]1CCCS1 87702533 574017668 /nfs/dbraw/zinc/01/76/68/574017668.db2.gz DGJDXPUEFCGKNE-SFYZADRCSA-N 0 0 156.250 1.266 10 30 ADEERN C=C[C@@H]([NH3+])c1cccc(CC#N)c1 104508437 574019612 /nfs/dbraw/zinc/01/96/12/574019612.db2.gz XFRAOCIEQWCHAQ-LLVKDONJSA-N 0 0 172.231 1.938 10 30 ADEERN CC1=CC(=O)[C@@H]2CC1=C(O)C=C2C 111458031 574019802 /nfs/dbraw/zinc/01/98/02/574019802.db2.gz MXILENQVIMMABS-DTORHVGOSA-N 0 0 176.215 1.667 10 30 ADEERN C[C@H](C#N)NC[C@H]1CC1(F)F 642838271 574019851 /nfs/dbraw/zinc/01/98/51/574019851.db2.gz XBCPWRCZJJDHER-PHDIDXHHSA-N 0 0 160.167 1.143 10 30 ADEERN C=C(C)Cn1nc2c(cc1=O)CCC2 585385162 574019852 /nfs/dbraw/zinc/01/98/52/574019852.db2.gz QUJBEJYIPYDVEK-UHFFFAOYSA-N 0 0 190.246 1.308 10 30 ADEERN C/C=C\C1=CC(=O)C(C)(C)O1 111463989 574019870 /nfs/dbraw/zinc/01/98/70/574019870.db2.gz WRDZKZGGWZNIFJ-PLNGDYQASA-N 0 0 152.193 1.824 10 30 ADEERN CCc1ccc(O)cc1[C@@H](N)CC#N 104504553 574019879 /nfs/dbraw/zinc/01/98/79/574019879.db2.gz PGETZWINMHIFGQ-NSHDSACASA-N 0 0 190.246 1.868 10 30 ADEERN C=C[C@@H]([NH3+])c1cnc(F)cc1C 104508469 574019893 /nfs/dbraw/zinc/01/98/93/574019893.db2.gz JDBSNWNFYXUSML-MRVPVSSYSA-N 0 0 166.199 1.715 10 30 ADEERN CC#CCn1cnc(C2CC2)cc1=O 585385343 574019994 /nfs/dbraw/zinc/01/99/94/574019994.db2.gz YLCVSZUFJLXQPX-UHFFFAOYSA-N 0 0 188.230 1.144 10 30 ADEERN C=CC[C@H](C(=O)[O-])[NH+]1CC2(CC2)C1 128089549 574020102 /nfs/dbraw/zinc/02/01/02/574020102.db2.gz FDUQFLLEEIWRCA-MRVPVSSYSA-N 0 0 181.235 1.112 10 30 ADEERN O[C@@H](CCS)c1cc[nH]c1 259274363 574020178 /nfs/dbraw/zinc/02/01/78/574020178.db2.gz VFUNHCAIXMEUJM-ZETCQYMHSA-N 0 0 157.238 1.368 10 30 ADEERN C#CCC[C@@H](O)[C@H]1CCCS1 87703677 574020228 /nfs/dbraw/zinc/02/02/28/574020228.db2.gz JYZDRFHSVPKXQP-RKDXNWHRSA-N 0 0 170.277 1.656 10 30 ADEERN C#CC1(C=C)CC1 111458932 574020316 /nfs/dbraw/zinc/02/03/16/574020316.db2.gz TYVGPCXTPUBRCP-UHFFFAOYSA-N 0 0 92.141 1.586 10 30 ADEERN C=CCn1cnc(C2CC2)cc1=O 585385225 574020341 /nfs/dbraw/zinc/02/03/41/574020341.db2.gz SZWLGAGFCSUIFZ-UHFFFAOYSA-N 0 0 176.219 1.307 10 30 ADEERN N#CC[C@H](N)c1cnc2[nH]ccc2c1 104504318 574020347 /nfs/dbraw/zinc/02/03/47/574020347.db2.gz BOJLYCFLAXIPGA-VIFPVBQESA-N 0 0 186.218 1.476 10 30 ADEERN CN[C@@H](CC#N)c1cccc(OC)c1 259278850 574021603 /nfs/dbraw/zinc/02/16/03/574021603.db2.gz IEPCHQZSFNJYNH-NSHDSACASA-N 0 0 190.246 1.869 10 30 ADEERN N#CC[C@@H](N)c1cc(O)cc(F)c1 104510806 574021805 /nfs/dbraw/zinc/02/18/05/574021805.db2.gz FURJZMFJOKNRGN-SECBINFHSA-N 0 0 180.182 1.445 10 30 ADEERN N#C[C@H]1CCC[C@@H]1N1CCCCC1=O 87728066 574021829 /nfs/dbraw/zinc/02/18/29/574021829.db2.gz VFTOKPKTRQJQSK-ZJUUUORDSA-N 0 0 192.262 1.691 10 30 ADEERN CN(CC(=O)CC#N)C(C)(C)C 259277675 574021830 /nfs/dbraw/zinc/02/18/30/574021830.db2.gz RMHHPNZLSAUHHP-UHFFFAOYSA-N 0 0 168.240 1.199 10 30 ADEERN N#Cc1ccccc1O[C@H]1CCOC1 84686337 574021910 /nfs/dbraw/zinc/02/19/10/574021910.db2.gz RCPMNDZHWYVMHZ-JTQLQIEISA-N 0 0 189.214 1.726 10 30 ADEERN C#CCCNc1cccc(N)[nH+]1 87726377 574021913 /nfs/dbraw/zinc/02/19/13/574021913.db2.gz ZOLHCYYJOJOUGV-UHFFFAOYSA-N 0 0 161.208 1.099 10 30 ADEERN CN[C@H](CC#N)c1cccc(OC)c1 259278848 574021934 /nfs/dbraw/zinc/02/19/34/574021934.db2.gz IEPCHQZSFNJYNH-LLVKDONJSA-N 0 0 190.246 1.869 10 30 ADEERN C=CCN[C@@H](C#N)c1cn(C)nc1C 128144292 574021994 /nfs/dbraw/zinc/02/19/94/574021994.db2.gz GZUPBGYYZLEXLE-JTQLQIEISA-N 0 0 190.250 1.069 10 30 ADEERN CNC(=NN)c1sccc1Cl 87722590 574022064 /nfs/dbraw/zinc/02/20/64/574022064.db2.gz HCGLTJZHCYVFQJ-UHFFFAOYSA-N 0 0 189.671 1.241 10 30 ADEERN N#CC[C@@H](N)c1csc(C#N)c1 104512367 574022104 /nfs/dbraw/zinc/02/21/04/574022104.db2.gz CTFGXKHZLYHBBL-MRVPVSSYSA-N 0 0 177.232 1.533 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1N1CCCC1=O 87728060 574022153 /nfs/dbraw/zinc/02/21/53/574022153.db2.gz NUSAFXUWKHBRGV-IUCAKERBSA-N 0 0 178.235 1.301 10 30 ADEERN CN[C@@H](C=O)c1ccc(Cl)s1 259278876 574022249 /nfs/dbraw/zinc/02/22/49/574022249.db2.gz IEUSQZNKLZUCBH-YFKPBYRVSA-N 0 0 189.667 1.861 10 30 ADEERN N#C[C@@H]1CCC[C@H]1N1CCCC1=O 87728058 574022345 /nfs/dbraw/zinc/02/23/45/574022345.db2.gz NUSAFXUWKHBRGV-DTWKUNHWSA-N 0 0 178.235 1.301 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1N1CCOC1=O 87728064 574022384 /nfs/dbraw/zinc/02/23/84/574022384.db2.gz JPRXKSGAHCOUCS-YUMQZZPRSA-N 0 0 180.207 1.131 10 30 ADEERN N#C[C@H]1CCC[C@@H]1N1CCCC1=O 87728059 574022514 /nfs/dbraw/zinc/02/25/14/574022514.db2.gz NUSAFXUWKHBRGV-BDAKNGLRSA-N 0 0 178.235 1.301 10 30 ADEERN N#C[C@@H]1CCC[C@H]1N1CCCCC1=O 87728067 574022518 /nfs/dbraw/zinc/02/25/18/574022518.db2.gz VFTOKPKTRQJQSK-VHSXEESVSA-N 0 0 192.262 1.691 10 30 ADEERN CO[C@@](C)(CC=O)C1CC1 258524345 574022544 /nfs/dbraw/zinc/02/25/44/574022544.db2.gz MTJBMRISKMPHIJ-QMMMGPOBSA-N 0 0 142.198 1.391 10 30 ADEERN CN(CC(=O)CC#N)c1cccnc1 259277929 574022589 /nfs/dbraw/zinc/02/25/89/574022589.db2.gz RPDAZHBMSGHUOM-UHFFFAOYSA-N 0 0 189.218 1.001 10 30 ADEERN N#C[C@@H]1CCC[C@H]1N1CCOC1=O 87728062 574022905 /nfs/dbraw/zinc/02/29/05/574022905.db2.gz JPRXKSGAHCOUCS-JGVFFNPUSA-N 0 0 180.207 1.131 10 30 ADEERN Cc1ccccc1C1=NOC(=O)C1 104520487 574024974 /nfs/dbraw/zinc/02/49/74/574024974.db2.gz AXZFJDOYBQAHEL-UHFFFAOYSA-N 0 0 175.187 1.646 10 30 ADEERN C#CCCC[C@@H](O)C[C@@H](C)OC 128166535 574025129 /nfs/dbraw/zinc/02/51/29/574025129.db2.gz PMFRKLJLPFAIPR-NXEZZACHSA-N 0 0 170.252 1.576 10 30 ADEERN O=C1CC(c2ccccc2F)=NO1 104519668 574025318 /nfs/dbraw/zinc/02/53/18/574025318.db2.gz YHLOFFMGJJNRIC-UHFFFAOYSA-N 0 0 179.150 1.477 10 30 ADEERN N#CC[C@@H](N)c1ccc(F)cn1 104517187 574025346 /nfs/dbraw/zinc/02/53/46/574025346.db2.gz FGWYAFZOWHENIM-SSDOTTSWSA-N 0 0 165.171 1.134 10 30 ADEERN CC#CC[C@H](O)[C@]1(C)CCCCO1 87761849 574025392 /nfs/dbraw/zinc/02/53/92/574025392.db2.gz CLEFOJXRKIYTDE-QWRGUYRKSA-N 0 0 182.263 1.720 10 30 ADEERN N#CC[C@@H](N)c1ncccc1F 104519203 574025401 /nfs/dbraw/zinc/02/54/01/574025401.db2.gz HDSXBPUCSAWKKS-SSDOTTSWSA-N 0 0 165.171 1.134 10 30 ADEERN CC(C)OCC#CCC=O 259280157 574025408 /nfs/dbraw/zinc/02/54/08/574025408.db2.gz MGWCBQYTYIHGHP-UHFFFAOYSA-N 0 0 140.182 1.004 10 30 ADEERN C=CCNC(=O)N1CC(C(F)F)C1 585392071 574025536 /nfs/dbraw/zinc/02/55/36/574025536.db2.gz YGOVJZXCVKUPEA-UHFFFAOYSA-N 0 0 190.193 1.079 10 30 ADEERN N#CC[C@@H](N)c1ccc(F)nc1 104518425 574025564 /nfs/dbraw/zinc/02/55/64/574025564.db2.gz XCHQESSSNGZUDP-SSDOTTSWSA-N 0 0 165.171 1.134 10 30 ADEERN C[C@H](Cc1ccsc1)NCC#N 49182429 574027662 /nfs/dbraw/zinc/02/76/62/574027662.db2.gz LBLOUZDVXVAEHE-MRVPVSSYSA-N 0 0 180.276 1.792 10 30 ADEERN C#CCN[C@]1(C#N)CCC(C)(C)C1 87772706 574027731 /nfs/dbraw/zinc/02/77/31/574027731.db2.gz ZEJLAUNNKWLOKX-LLVKDONJSA-N 0 0 176.263 1.682 10 30 ADEERN CC1(C)CC[C@](C#N)(NCCO)C1 87772713 574027931 /nfs/dbraw/zinc/02/79/31/574027931.db2.gz XECYAXZCROPULC-JTQLQIEISA-N 0 0 182.267 1.041 10 30 ADEERN CC1(C)CC[C@@](C#N)(NCCO)C1 87772712 574028038 /nfs/dbraw/zinc/02/80/38/574028038.db2.gz XECYAXZCROPULC-SNVBAGLBSA-N 0 0 182.267 1.041 10 30 ADEERN CC(C)CCOCCN(C)CCC#N 49266143 574028091 /nfs/dbraw/zinc/02/80/91/574028091.db2.gz FMAANXUBRLEDOF-UHFFFAOYSA-N 0 0 198.310 1.895 10 30 ADEERN C=CCC(=O)Cc1ncnn1C(C)C 128171040 574028122 /nfs/dbraw/zinc/02/81/22/574028122.db2.gz XZYOATUOLWNHSN-UHFFFAOYSA-N 0 0 193.250 1.547 10 30 ADEERN C=CC[C@@H](C(=O)[O-])[NH+]1CC(C(C)C)C1 128103045 574028145 /nfs/dbraw/zinc/02/81/45/574028145.db2.gz FIJOSVTVYRNEDS-JTQLQIEISA-N 0 0 197.278 1.604 10 30 ADEERN CN[C@@]1(C#N)CCC(C)(C)C1 87772641 574028233 /nfs/dbraw/zinc/02/82/33/574028233.db2.gz IGLBRHSTSGVAAC-VIFPVBQESA-N 0 0 152.241 1.678 10 30 ADEERN C=CCC(=O)c1cnn(CC)c1 128169431 574028242 /nfs/dbraw/zinc/02/82/42/574028242.db2.gz FVWIRLQFAVILED-UHFFFAOYSA-N 0 0 164.208 1.662 10 30 ADEERN CC1(C)CC[C@](N)(C#N)C1 87772636 574028317 /nfs/dbraw/zinc/02/83/17/574028317.db2.gz YAJCBQVLWCEMOE-MRVPVSSYSA-N 0 0 138.214 1.418 10 30 ADEERN C#CCN[C@@]1(C#N)CCC(C)(C)C1 87772707 574028379 /nfs/dbraw/zinc/02/83/79/574028379.db2.gz ZEJLAUNNKWLOKX-NSHDSACASA-N 0 0 176.263 1.682 10 30 ADEERN C#CCCC[C@H](O)C[C@H](C)OC 128166753 574028427 /nfs/dbraw/zinc/02/84/27/574028427.db2.gz PMFRKLJLPFAIPR-UWVGGRQHSA-N 0 0 170.252 1.576 10 30 ADEERN CN(CCCC#N)C(=O)C1CC1 259283552 574028444 /nfs/dbraw/zinc/02/84/44/574028444.db2.gz AKGIIZHFSGOYKE-UHFFFAOYSA-N 0 0 166.224 1.159 10 30 ADEERN Cc1ncnc2c1cc(C#N)n2C 259284648 574029908 /nfs/dbraw/zinc/02/99/08/574029908.db2.gz HIUMPAIQAPGOIL-UHFFFAOYSA-N 0 0 172.191 1.148 10 30 ADEERN Cn1ncc(-c2ccco2)c1C#N 259283573 574029061 /nfs/dbraw/zinc/02/90/61/574029061.db2.gz AKRKIMXQYALIQY-UHFFFAOYSA-N 0 0 173.175 1.552 10 30 ADEERN CC1(C)CC[C@]2(CO2)C1 87773639 574029237 /nfs/dbraw/zinc/02/92/37/574029237.db2.gz MGDLGRDCPDEUJR-MRVPVSSYSA-N 0 0 126.199 1.966 10 30 ADEERN N#Cc1sc2ncncc2c1N 259382498 574029624 /nfs/dbraw/zinc/02/96/24/574029624.db2.gz PCOPFCDSYJRWQW-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN CS[C@@H](C#N)C(C)C 85289854 574029689 /nfs/dbraw/zinc/02/96/89/574029689.db2.gz QCFAUSJNENYQBH-LURJTMIESA-N 0 0 129.228 1.898 10 30 ADEERN Cc1c(Br)noc1C#N 259283383 574029761 /nfs/dbraw/zinc/02/97/61/574029761.db2.gz AIUDBJGETVYQNR-UHFFFAOYSA-N 0 0 186.996 1.617 10 30 ADEERN CC1(C)CC[C@@]2(CO2)C1 87773640 574029772 /nfs/dbraw/zinc/02/97/72/574029772.db2.gz MGDLGRDCPDEUJR-QMMMGPOBSA-N 0 0 126.199 1.966 10 30 ADEERN CC1(C)CC[C@](O)(CC#N)C1 87773911 574029854 /nfs/dbraw/zinc/02/98/54/574029854.db2.gz JIUZQBYQAFWPDW-VIFPVBQESA-N 0 0 153.225 1.841 10 30 ADEERN C=CC[C@@H](O)c1nccn1CC 128283451 574031733 /nfs/dbraw/zinc/03/17/33/574031733.db2.gz YNLCTTWZOLYXPG-MRVPVSSYSA-N 0 0 166.224 1.513 10 30 ADEERN N#C[C@H]1CCCN(CCF)C1 87775467 574031991 /nfs/dbraw/zinc/03/19/91/574031991.db2.gz GUUJJJIYXHYRRW-MRVPVSSYSA-N 0 0 156.204 1.191 10 30 ADEERN Cc1nc2c(C#N)oc(C)c2c(=O)[nH]1 259287045 574032081 /nfs/dbraw/zinc/03/20/81/574032081.db2.gz HLLPRSNQDVBDQV-UHFFFAOYSA-N 0 0 189.174 1.417 10 30 ADEERN C[C@@H](O)C#CCc1ccccc1 143818423 574032139 /nfs/dbraw/zinc/03/21/39/574032139.db2.gz GGIORUJBJUYKRM-SNVBAGLBSA-N 0 0 160.216 1.613 10 30 ADEERN CCC#C[C@@H](O)C(C)C 143814297 574032351 /nfs/dbraw/zinc/03/23/51/574032351.db2.gz DTYLPPMSBVTIQG-MRVPVSSYSA-N 0 0 126.199 1.417 10 30 ADEERN N#CCc1cn2ccsc2n1 112148862 574032373 /nfs/dbraw/zinc/03/23/73/574032373.db2.gz VJIBKMBCCIZNAZ-UHFFFAOYSA-N 0 0 163.205 1.462 10 30 ADEERN CC1(C)CCC[C@@]2(C)O[C@@]12C=O 143766378 574032421 /nfs/dbraw/zinc/03/24/21/574032421.db2.gz GQFVNWGJQXEELI-ZJUUUORDSA-N 0 0 168.236 1.923 10 30 ADEERN N#Cc1cc(C=O)c(F)nc1Cl 306956840 574032453 /nfs/dbraw/zinc/03/24/53/574032453.db2.gz SDTGMILTFBUIDM-UHFFFAOYSA-N 0 0 184.557 1.558 10 30 ADEERN N#Cc1ccccc1CN1CCCN1 306966724 574036350 /nfs/dbraw/zinc/03/63/50/574036350.db2.gz LVRIXSGWURVZIJ-UHFFFAOYSA-N 0 0 187.246 1.269 10 30 ADEERN CC(C)(O)Cc1ccccc1C#N 259291441 574037226 /nfs/dbraw/zinc/03/72/26/574037226.db2.gz DADORDWBZQVOTA-UHFFFAOYSA-N 0 0 175.231 1.872 10 30 ADEERN CC1(C)CC(=O)C2=C(C1)OC[C@@H](O)C2 197915951 574036397 /nfs/dbraw/zinc/03/63/97/574036397.db2.gz BEZVCPFNZAEVEA-ZETCQYMHSA-N 0 0 196.246 1.411 10 30 ADEERN Cc1ccc([C@H](C)O)c(C#N)c1 306973883 574036486 /nfs/dbraw/zinc/03/64/86/574036486.db2.gz XQQWLBOVYQOFMP-QMMMGPOBSA-N 0 0 161.204 1.920 10 30 ADEERN CCC[C@H](C#N)C[NH2+]C 258469958 574036517 /nfs/dbraw/zinc/03/65/17/574036517.db2.gz AGCRWSMPIJYBJV-SSDOTTSWSA-N 0 0 126.203 1.146 10 30 ADEERN CC(=O)Cc1nc(C#N)c2ccccn12 259291895 574036542 /nfs/dbraw/zinc/03/65/42/574036542.db2.gz FXBCAJHQIKFEFZ-UHFFFAOYSA-N 0 0 199.213 1.337 10 30 ADEERN O=C1CCC[C@H](CCC[C@@H]2CO2)N1 238591753 574036611 /nfs/dbraw/zinc/03/66/11/574036611.db2.gz WBUAKFTVEYZOCG-DTWKUNHWSA-N 0 0 183.251 1.224 10 30 ADEERN CCC[C@@H](C#N)C[NH2+]C 258469959 574036656 /nfs/dbraw/zinc/03/66/56/574036656.db2.gz AGCRWSMPIJYBJV-ZETCQYMHSA-N 0 0 126.203 1.146 10 30 ADEERN C=C[C@H](C[C@@H]1CCC2(CCC2)O1)NN 716975650 574036920 /nfs/dbraw/zinc/03/69/20/574036920.db2.gz DGWKGCWPXSCKFZ-ZJUUUORDSA-N 0 0 196.294 1.496 10 30 ADEERN CCCCCN1C(=O)C[C@@H](C#N)[C@H]1C 259290935 574036931 /nfs/dbraw/zinc/03/69/31/574036931.db2.gz GZMUDSLKEGKABG-ZJUUUORDSA-N 0 0 194.278 1.937 10 30 ADEERN CCCCCN1C(=O)C[C@H](C#N)[C@@H]1C 259290931 574036965 /nfs/dbraw/zinc/03/69/65/574036965.db2.gz GZMUDSLKEGKABG-VHSXEESVSA-N 0 0 194.278 1.937 10 30 ADEERN COC1CN(c2ccccc2C#N)C1 306964367 574037006 /nfs/dbraw/zinc/03/70/06/574037006.db2.gz DIWAELVLLXFDGH-UHFFFAOYSA-N 0 0 188.230 1.393 10 30 ADEERN CC(C)(CO)Nc1cc(C#N)ccn1 35606553 574037013 /nfs/dbraw/zinc/03/70/13/574037013.db2.gz DXCIQLKWKWVODO-UHFFFAOYSA-N 0 0 191.234 1.136 10 30 ADEERN C[C@H]1O[C@H]1c1ccc2[nH]c(=O)oc2c1 259290697 574037050 /nfs/dbraw/zinc/03/70/50/574037050.db2.gz MSUMFPIKEILYLA-MLUIRONXSA-N 0 0 191.186 1.581 10 30 ADEERN CCCCCN1C(=O)C[C@H](C#N)[C@H]1C 259290924 574037096 /nfs/dbraw/zinc/03/70/96/574037096.db2.gz GZMUDSLKEGKABG-NXEZZACHSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@H]1O[C@@H]1c1ccc2[nH]c(=O)oc2c1 259290688 574037104 /nfs/dbraw/zinc/03/71/04/574037104.db2.gz MSUMFPIKEILYLA-ANLVUFKYSA-N 0 0 191.186 1.581 10 30 ADEERN C[C@@H]1O[C@H]1c1ccc2[nH]c(=O)oc2c1 259290700 574037137 /nfs/dbraw/zinc/03/71/37/574037137.db2.gz MSUMFPIKEILYLA-SSDLBLMSSA-N 0 0 191.186 1.581 10 30 ADEERN C=CC[C@H](NN)[C@H]1CC[C@@H](C)C1 235283244 574037180 /nfs/dbraw/zinc/03/71/80/574037180.db2.gz ANJVOIDELUYTCQ-UTLUCORTSA-N 0 0 168.284 1.831 10 30 ADEERN N#CC(=O)c1ccc2ncoc2c1 259292169 574037220 /nfs/dbraw/zinc/03/72/20/574037220.db2.gz VRQYYLNIZIJSST-UHFFFAOYSA-N 0 0 172.143 1.534 10 30 ADEERN CCCCN1C(=O)C[C@@H](C#N)[C@H]1C 259294296 574039121 /nfs/dbraw/zinc/03/91/21/574039121.db2.gz HFGULIOWLLDKBQ-BDAKNGLRSA-N 0 0 180.251 1.547 10 30 ADEERN O=CC1(c2cccc(O)c2)CC1 258470544 574038293 /nfs/dbraw/zinc/03/82/93/574038293.db2.gz IFEVFSGHLKNSFT-UHFFFAOYSA-N 0 0 162.188 1.623 10 30 ADEERN CC[C@H](C#N)C1(C)COC1 258470488 574038383 /nfs/dbraw/zinc/03/83/83/574038383.db2.gz AMJUWWBKKDPANL-SSDOTTSWSA-N 0 0 139.198 1.573 10 30 ADEERN Cc1nc2c(c(C)c1C#N)CCCN2 306987546 574038423 /nfs/dbraw/zinc/03/84/23/574038423.db2.gz QCDVSSFULHKZRT-UHFFFAOYSA-N 0 0 187.246 1.928 10 30 ADEERN CC(=O)Cc1ccc(C#N)cc1C#N 306982244 574038439 /nfs/dbraw/zinc/03/84/39/574038439.db2.gz RIKKJXNHQLIHMA-UHFFFAOYSA-N 0 0 184.198 1.561 10 30 ADEERN COc1cc(C#N)[nH]c(=S)c1 306982722 574038469 /nfs/dbraw/zinc/03/84/69/574038469.db2.gz RYDSCCQONBKKAA-UHFFFAOYSA-N 0 0 166.205 1.251 10 30 ADEERN C=CC[C@]1(C)CCO[C@H]1O 197921718 574038598 /nfs/dbraw/zinc/03/85/98/574038598.db2.gz PGKGTKPBKHGJTF-HTQZYQBOSA-N 0 0 142.198 1.308 10 30 ADEERN CC[C@@H](C#N)C1(C)COC1 258470489 574038607 /nfs/dbraw/zinc/03/86/07/574038607.db2.gz AMJUWWBKKDPANL-ZETCQYMHSA-N 0 0 139.198 1.573 10 30 ADEERN CCCCN1C(=O)C[C@@H](C#N)[C@@H]1C 259294299 574038663 /nfs/dbraw/zinc/03/86/63/574038663.db2.gz HFGULIOWLLDKBQ-IUCAKERBSA-N 0 0 180.251 1.547 10 30 ADEERN C[S@@](=O)Nc1ccc(C#N)cc1F 306982726 574038673 /nfs/dbraw/zinc/03/86/73/574038673.db2.gz RZABGHFPSJFCAU-CYBMUJFWSA-N 0 0 198.222 1.403 10 30 ADEERN N#CCCC(=O)N1CCC(F)(F)C1 259292840 574038715 /nfs/dbraw/zinc/03/87/15/574038715.db2.gz CBRDMMAUFZAQHS-UHFFFAOYSA-N 0 0 188.177 1.158 10 30 ADEERN CNc1cccc(N(C)CCC#N)n1 87801158 574038739 /nfs/dbraw/zinc/03/87/39/574038739.db2.gz KNNVXTJQPKUTAJ-UHFFFAOYSA-N 0 0 190.250 1.473 10 30 ADEERN C[S@](=O)Nc1ccc(C#N)cc1F 306982727 574038802 /nfs/dbraw/zinc/03/88/02/574038802.db2.gz RZABGHFPSJFCAU-ZDUSSCGKSA-N 0 0 198.222 1.403 10 30 ADEERN CCCCN1C(=O)C[C@H](C#N)[C@@H]1C 259294297 574038822 /nfs/dbraw/zinc/03/88/22/574038822.db2.gz HFGULIOWLLDKBQ-DTWKUNHWSA-N 0 0 180.251 1.547 10 30 ADEERN N#C[C@@H]1COCCN1C1CCCC1 259448619 574038856 /nfs/dbraw/zinc/03/88/56/574038856.db2.gz VXILECODKOGQRV-SNVBAGLBSA-N 0 0 180.251 1.153 10 30 ADEERN CC(C)N(C)c1ccncc1C#N 306984982 574038862 /nfs/dbraw/zinc/03/88/62/574038862.db2.gz MTTYYSDQHIFOES-UHFFFAOYSA-N 0 0 175.235 1.798 10 30 ADEERN N#Cc1nsc2c(=O)cc[nH]c12 259293807 574039056 /nfs/dbraw/zinc/03/90/56/574039056.db2.gz BCMAPDWHIUEPPJ-UHFFFAOYSA-N 0 0 177.188 1.269 10 30 ADEERN C=CC[C@H](O)Cc1cc(C)nn1C 128239159 574041135 /nfs/dbraw/zinc/04/11/35/574041135.db2.gz UOJNBXXZZHIKCD-JTQLQIEISA-N 0 0 180.251 1.208 10 30 ADEERN Cn1nccc1C=NOC(C)(C)C 393555011 574041259 /nfs/dbraw/zinc/04/12/59/574041259.db2.gz PGHAMQKORCQZJD-UHFFFAOYSA-N 0 0 181.239 1.569 10 30 ADEERN C#CCC[C@@H](O)C[C@@H]1CCCCO1 128242100 574041397 /nfs/dbraw/zinc/04/13/97/574041397.db2.gz ZKNOPINJYLRWOA-MNOVXSKESA-N 0 0 182.263 1.720 10 30 ADEERN CCC1([C@@H](C#N)NC)CCC1 686133764 574041450 /nfs/dbraw/zinc/04/14/50/574041450.db2.gz RXNPXAXPYJYFGP-MRVPVSSYSA-N 0 0 152.241 1.678 10 30 ADEERN O[C@@H](CCS)C1CCC1 259294817 574041626 /nfs/dbraw/zinc/04/16/26/574041626.db2.gz WMTKVJLUAYYEAB-ZETCQYMHSA-N 0 0 146.255 1.467 10 30 ADEERN CC(C)CC1(CC#N)COC1 258468180 574041698 /nfs/dbraw/zinc/04/16/98/574041698.db2.gz ADNVAKZXMNDZLM-UHFFFAOYSA-N 0 0 153.225 1.963 10 30 ADEERN CCSC1(C=O)CCC1 259295366 574041938 /nfs/dbraw/zinc/04/19/38/574041938.db2.gz MVSWBRNPUADDFW-UHFFFAOYSA-N 0 0 144.239 1.861 10 30 ADEERN COc1ccc(F)cc1[C@H](N)S 259294642 574041953 /nfs/dbraw/zinc/04/19/53/574041953.db2.gz HWFJPTQGYUTYGW-MRVPVSSYSA-N 0 0 187.239 1.721 10 30 ADEERN CC(C)CN1C(=O)OCC[C@H]1C#N 259295909 574042115 /nfs/dbraw/zinc/04/21/15/574042115.db2.gz LHNGRUGMFIYXFL-QMMMGPOBSA-N 0 0 182.223 1.377 10 30 ADEERN COc1ccc(F)cc1[C@@H](N)S 259294648 574042188 /nfs/dbraw/zinc/04/21/88/574042188.db2.gz HWFJPTQGYUTYGW-QMMMGPOBSA-N 0 0 187.239 1.721 10 30 ADEERN N#Cc1cc(-c2cnoc2)ns1 259296922 574043298 /nfs/dbraw/zinc/04/32/98/574043298.db2.gz BGRKTTNKSMJQTL-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN O=CC[S@](=O)C1CCCCC1 85352473 574043462 /nfs/dbraw/zinc/04/34/62/574043462.db2.gz GRHWVQVRINXTOG-LLVKDONJSA-N 0 0 174.265 1.267 10 30 ADEERN COCCNN=C(C)c1ccco1 388681956 574043485 /nfs/dbraw/zinc/04/34/85/574043485.db2.gz IVFIQGRKIDXWQV-UHFFFAOYSA-N 0 0 182.223 1.240 10 30 ADEERN C[C@@H]1CCC[C@@H]([S@@](=O)CC=O)C1 85352329 574043523 /nfs/dbraw/zinc/04/35/23/574043523.db2.gz VPPNQPZZYRNQNF-KBVBSXBZSA-N 0 0 188.292 1.513 10 30 ADEERN O=CC[S@@](=O)C1CCCCC1 85352474 574043568 /nfs/dbraw/zinc/04/35/68/574043568.db2.gz GRHWVQVRINXTOG-NSHDSACASA-N 0 0 174.265 1.267 10 30 ADEERN C[C@H](O)C#C[C@@]12CCCC[C@@H]1O2 223820518 574043631 /nfs/dbraw/zinc/04/36/31/574043631.db2.gz MIYQESLMVWFFIZ-GUBZILKMSA-N 0 0 166.220 1.082 10 30 ADEERN C=CCCOCC(OC)OC 85351279 574043881 /nfs/dbraw/zinc/04/38/81/574043881.db2.gz AEWQQCPPGBLTFD-UHFFFAOYSA-N 0 0 160.213 1.198 10 30 ADEERN CC(C)(C)/C=C\[C@@H](O)[C@@H]1CO1 224215070 574047447 /nfs/dbraw/zinc/04/74/47/574047447.db2.gz WJLRURWBHCNCNZ-YKCGFPGDSA-N 0 0 156.225 1.348 10 30 ADEERN C=C[Si](C)(C)C#C[C@@H](C)O 197950984 574047551 /nfs/dbraw/zinc/04/75/51/574047551.db2.gz QLGUPJCMRCVGSF-MRVPVSSYSA-N 0 0 154.285 1.343 10 30 ADEERN Cc1n[nH]cc1-n1cccc1C#N 259300598 574047615 /nfs/dbraw/zinc/04/76/15/574047615.db2.gz BRHGXSPABSRZDY-UHFFFAOYSA-N 0 0 172.191 1.381 10 30 ADEERN O=C[C@]1(Cc2ccccc2)CO1 113211984 574047738 /nfs/dbraw/zinc/04/77/38/574047738.db2.gz FITIWIPNUAUTGT-SNVBAGLBSA-N 0 0 162.188 1.197 10 30 ADEERN O=C1C=CCC=CC1 197956071 574047869 /nfs/dbraw/zinc/04/78/69/574047869.db2.gz PLAANYAYBYKWFJ-UHFFFAOYSA-N 0 0 108.140 1.462 10 30 ADEERN C[C@@H]1C=CC[C@@H](C)[C@@H]1C=NOCCO 388682691 574047880 /nfs/dbraw/zinc/04/78/80/574047880.db2.gz HUIIKRDFHSCVAP-GMTAPVOTSA-N 0 0 197.278 1.829 10 30 ADEERN O=CCc1nc(-c2cc[nH]c2)cs1 259301261 574048018 /nfs/dbraw/zinc/04/80/18/574048018.db2.gz OLMPNMDCGNGROR-UHFFFAOYSA-N 0 0 192.243 1.880 10 30 ADEERN C[Si](C)(C)CCC#CCO 197959645 574048036 /nfs/dbraw/zinc/04/80/36/574048036.db2.gz VPIVAYMDSGVTPJ-UHFFFAOYSA-N 0 0 156.301 1.710 10 30 ADEERN C=C[Si](C)(C)C#CC(C)=O 197951032 574048041 /nfs/dbraw/zinc/04/80/41/574048041.db2.gz CAUCAGCDZBHXIO-UHFFFAOYSA-N 0 0 152.269 1.552 10 30 ADEERN N#CCCCNc1nccs1 259300549 574048113 /nfs/dbraw/zinc/04/81/13/574048113.db2.gz BQLDOXAAWOFXRB-UHFFFAOYSA-N 0 0 167.237 1.859 10 30 ADEERN C=C(CC)C(=O)Nc1ccc[n+]([O-])c1 1149132532 760665598 /nfs/dbraw/zinc/66/55/98/760665598.db2.gz IXUSBEZFSLFGFT-UHFFFAOYSA-N 0 0 192.218 1.225 10 30 ADEERN N#C[C@H]1C[C@H]1C(=O)N1CC[C@H]2C[C@H]2C1 1148549437 760665839 /nfs/dbraw/zinc/66/58/39/760665839.db2.gz LGBFJMLCPSXZFR-QCLAVDOMSA-N 0 0 190.246 1.014 10 30 ADEERN C=C(CO)C(=O)NC1C(C)(C)C1(C)C 1149256591 760666105 /nfs/dbraw/zinc/66/61/05/760666105.db2.gz DHLREWNHMYQMIJ-UHFFFAOYSA-N 0 0 197.278 1.086 10 30 ADEERN N#C[C@H]1C[C@H]1C(=O)N1CC[C@@H]2C[C@@H]2C1 1148549439 760666184 /nfs/dbraw/zinc/66/61/84/760666184.db2.gz 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1154143593 760675802 /nfs/dbraw/zinc/67/58/02/760675802.db2.gz AHMBBDDDEHPQKU-UHFFFAOYSA-N 0 0 196.637 1.373 10 30 ADEERN C=C(CC)C(=O)N1C[C@@H](O)CC[C@H]1C 1153209545 760676094 /nfs/dbraw/zinc/67/60/94/760676094.db2.gz WRSFFAYJKDHLFV-ZJUUUORDSA-N 0 0 197.278 1.324 10 30 ADEERN C=C/C=C\CC(=O)NCC#CC 1152938607 760677011 /nfs/dbraw/zinc/67/70/11/760677011.db2.gz HHICBGDPRXAZHN-ALCCZGGFSA-N 0 0 163.220 1.258 10 30 ADEERN C#CCN(C)C(=O)c1ccc(F)s1 1154143821 760677801 /nfs/dbraw/zinc/67/78/01/760677801.db2.gz JYAFBCSZHAGKQD-UHFFFAOYSA-N 0 0 197.234 1.592 10 30 ADEERN C=C/C=C/CC(=O)NCC#CC 1152938608 760678828 /nfs/dbraw/zinc/67/88/28/760678828.db2.gz HHICBGDPRXAZHN-FNORWQNLSA-N 0 0 163.220 1.258 10 30 ADEERN C=C(C)CNC(=O)/C=C\[C@@H]1CCOC1 1154832437 760682613 /nfs/dbraw/zinc/68/26/13/760682613.db2.gz VHXPHCDAMGXDNK-UMBAGQNISA-N 0 0 195.262 1.271 10 30 ADEERN C=C(C)CNC(=O)/C=C\[C@H]1CCOC1 1154832439 760683085 /nfs/dbraw/zinc/68/30/85/760683085.db2.gz VHXPHCDAMGXDNK-XOULXFPDSA-N 0 0 195.262 1.271 10 30 ADEERN CC[C@@H](C#N)NC(=O)[C@@H]1CC1(F)F 1154560888 760683379 /nfs/dbraw/zinc/68/33/79/760683379.db2.gz WHWQUQMTUXJGQF-WDSKDSINSA-N 0 0 188.177 1.060 10 30 ADEERN CCCCNc1ncc(C)nc1C#N 1154828215 760683452 /nfs/dbraw/zinc/68/34/52/760683452.db2.gz SQBBGILBPJMSKJ-UHFFFAOYSA-N 0 0 190.250 1.869 10 30 ADEERN C=CCCN(C)C(=O)CCCCCO 1154449068 760683671 /nfs/dbraw/zinc/68/36/71/760683671.db2.gz AHKBUZQFWNYDAF-UHFFFAOYSA-N 0 0 199.294 1.574 10 30 ADEERN C=C(C)CNC(=O)/C=C/[C@@H]1CCOC1 1154832436 760684532 /nfs/dbraw/zinc/68/45/32/760684532.db2.gz VHXPHCDAMGXDNK-HMDXOVGESA-N 0 0 195.262 1.271 10 30 ADEERN C#Cc1ccc(C(=O)N(C)CC=C)cc1 1154809638 760685556 /nfs/dbraw/zinc/68/55/56/760685556.db2.gz ZXACOTBFQNUOHY-UHFFFAOYSA-N 0 0 199.253 1.926 10 30 ADEERN C=C(C)CNC(=O)/C=C/[C@H]1CCOC1 1154832435 760685795 /nfs/dbraw/zinc/68/57/95/760685795.db2.gz VHXPHCDAMGXDNK-FSIBCCDJSA-N 0 0 195.262 1.271 10 30 ADEERN CC[C@@H](C#N)NC(=O)[C@H]1CC1(F)F 1154560883 760687050 /nfs/dbraw/zinc/68/70/50/760687050.db2.gz WHWQUQMTUXJGQF-NTSWFWBYSA-N 0 0 188.177 1.060 10 30 ADEERN C#CCCCNc1ccnc(CC)n1 1155013742 760688169 /nfs/dbraw/zinc/68/81/69/760688169.db2.gz DQXBZTJIUWLZDT-UHFFFAOYSA-N 0 0 189.262 1.864 10 30 ADEERN C#CCCCNc1ncc(CC)cn1 1155010454 760688451 /nfs/dbraw/zinc/68/84/51/760688451.db2.gz CMGIMFNDYVOSLF-UHFFFAOYSA-N 0 0 189.262 1.864 10 30 ADEERN C#CCNc1ncc(C#N)cc1F 1155653772 760691530 /nfs/dbraw/zinc/69/15/30/760691530.db2.gz ALTRDJVWVNIUND-UHFFFAOYSA-N 0 0 175.166 1.137 10 30 ADEERN C#CCNc1ncc2ncsc2n1 1155651058 760691804 /nfs/dbraw/zinc/69/18/04/760691804.db2.gz XLEMTRMCWOBFFX-UHFFFAOYSA-N 0 0 190.231 1.131 10 30 ADEERN C#CCNc1nccc(C(F)F)n1 1155653863 760691838 /nfs/dbraw/zinc/69/18/38/760691838.db2.gz GJDWDGLQUICHFR-UHFFFAOYSA-N 0 0 183.161 1.459 10 30 ADEERN C#CCNc1cc(COC)ccn1 1155650904 760692267 /nfs/dbraw/zinc/69/22/67/760692267.db2.gz OSKDAFYCTCLKTR-UHFFFAOYSA-N 0 0 176.219 1.273 10 30 ADEERN C#CCNc1ncc(C2CC2)cn1 1155651085 760692364 /nfs/dbraw/zinc/69/23/64/760692364.db2.gz YYOLMJPVEVHMOV-UHFFFAOYSA-N 0 0 173.219 1.399 10 30 ADEERN C#CCNc1nc(C)ncc1C 1155650981 760692453 /nfs/dbraw/zinc/69/24/53/760692453.db2.gz SHLOHLYMIDLROB-UHFFFAOYSA-N 0 0 161.208 1.139 10 30 ADEERN C#CCNc1ccc(COC)cn1 1155653857 760692622 /nfs/dbraw/zinc/69/26/22/760692622.db2.gz FXEBXDRIPCKPRB-UHFFFAOYSA-N 0 0 176.219 1.273 10 30 ADEERN C=CC(C)(C)C(=O)NCCC[C@H](C)O 1156003398 760693523 /nfs/dbraw/zinc/69/35/23/760693523.db2.gz UNCDLWKZJRECOT-VIFPVBQESA-N 0 0 199.294 1.476 10 30 ADEERN CC(C)(C#N)CC(=O)N1CC(C)(F)C1 1156567501 760698587 /nfs/dbraw/zinc/69/85/87/760698587.db2.gz BTAJSGZNYIBKOM-UHFFFAOYSA-N 0 0 198.241 1.497 10 30 ADEERN C=CC(C)(C)C(=O)NCCC[C@@H](C)O 1156003397 760694105 /nfs/dbraw/zinc/69/41/05/760694105.db2.gz UNCDLWKZJRECOT-SECBINFHSA-N 0 0 199.294 1.476 10 30 ADEERN CCCN(C)c1ncc(C)nc1C#N 1156877550 760702889 /nfs/dbraw/zinc/70/28/89/760702889.db2.gz CNDDGNNXSYXMDO-UHFFFAOYSA-N 0 0 190.250 1.503 10 30 ADEERN C=CCCCNC(=O)[C@H]1CCN1CC 1156734831 760703891 /nfs/dbraw/zinc/70/38/91/760703891.db2.gz JJZDGKTWNGIPHF-SNVBAGLBSA-N 0 0 196.294 1.163 10 30 ADEERN CC#CC(=O)Nc1ccn2ccnc2c1 1156800471 760704871 /nfs/dbraw/zinc/70/48/71/760704871.db2.gz YUSLXMVUFIADIZ-UHFFFAOYSA-N 0 0 199.213 1.296 10 30 ADEERN C=CCCCNC(=O)[C@@H]1CCN1CC 1156734830 760705805 /nfs/dbraw/zinc/70/58/05/760705805.db2.gz JJZDGKTWNGIPHF-JTQLQIEISA-N 0 0 196.294 1.163 10 30 ADEERN CC[C@@H](C)Nc1ncc(C)nc1C#N 1157237056 760728607 /nfs/dbraw/zinc/72/86/07/760728607.db2.gz IWXKLSFIZBRBCP-SSDOTTSWSA-N 0 0 190.250 1.867 10 30 ADEERN CC[C@H](C)Nc1ncc(C)nc1C#N 1157237058 760729198 /nfs/dbraw/zinc/72/91/98/760729198.db2.gz IWXKLSFIZBRBCP-ZETCQYMHSA-N 0 0 190.250 1.867 10 30 ADEERN C=C(CC(C)C)C(=O)N[C@@H]1CC[C@H]1O 1158033256 760791242 /nfs/dbraw/zinc/79/12/42/760791242.db2.gz GXSOQZNLHLVQAD-NXEZZACHSA-N 0 0 197.278 1.228 10 30 ADEERN C=CCONC(=O)c1ccoc1C 1158202773 760800454 /nfs/dbraw/zinc/80/04/54/760800454.db2.gz LRUIDWKQHWFGTQ-UHFFFAOYSA-N 0 0 181.191 1.435 10 30 ADEERN C#Cc1ccc(CNC(=O)C#CC)cc1 1158504035 760800482 /nfs/dbraw/zinc/80/04/82/760800482.db2.gz UZNAKDIHNUBEDS-UHFFFAOYSA-N 0 0 197.237 1.307 10 30 ADEERN C=CCONC(=O)c1ccsc1 1158202638 760801110 /nfs/dbraw/zinc/80/11/10/760801110.db2.gz FNPNZPIQZLXCJX-UHFFFAOYSA-N 0 0 183.232 1.596 10 30 ADEERN C=CCONC(=O)c1ccncc1C 1158208785 760801154 /nfs/dbraw/zinc/80/11/54/760801154.db2.gz SJYNWEBUJRXPPQ-UHFFFAOYSA-N 0 0 192.218 1.237 10 30 ADEERN C=CCONC(=O)c1cccc(C)c1 1158202799 760801201 /nfs/dbraw/zinc/80/12/01/760801201.db2.gz MKUHNGDIDFJKFX-UHFFFAOYSA-N 0 0 191.230 1.842 10 30 ADEERN N#CCCCC(=O)N1CC[C@H]1C1CC1 1158919021 760802675 /nfs/dbraw/zinc/80/26/75/760802675.db2.gz TULJIXHTMJOBNT-JTQLQIEISA-N 0 0 192.262 1.691 10 30 ADEERN C#C[C@](C)(CC)Nc1cncc(C)n1 1158737986 760802799 /nfs/dbraw/zinc/80/27/99/760802799.db2.gz XKTNBGCBPVYRNX-LLVKDONJSA-N 0 0 189.262 1.999 10 30 ADEERN C=C[C@@H](CO)Nc1ncc(F)cc1C 1158813137 760803038 /nfs/dbraw/zinc/80/30/38/760803038.db2.gz FZNQFDGXTROKAR-VIFPVBQESA-N 0 0 196.225 1.488 10 30 ADEERN N#CCCCC(=O)N1CC[C@@H]1C1CC1 1158919022 760803194 /nfs/dbraw/zinc/80/31/94/760803194.db2.gz TULJIXHTMJOBNT-SNVBAGLBSA-N 0 0 192.262 1.691 10 30 ADEERN C#Cc1ccc(C(=O)NCC=C=C)cc1 1159337756 760803442 /nfs/dbraw/zinc/80/34/42/760803442.db2.gz SMOZZBDXUXJOQH-UHFFFAOYSA-N 0 0 197.237 1.739 10 30 ADEERN C#C[C@@](C)(CC)Nc1cncc(C)n1 1158737994 760803626 /nfs/dbraw/zinc/80/36/26/760803626.db2.gz XKTNBGCBPVYRNX-NSHDSACASA-N 0 0 189.262 1.999 10 30 ADEERN N#CCCCC(=O)N1CC[C@@H](F)C1 1158905180 760804338 /nfs/dbraw/zinc/80/43/38/760804338.db2.gz WERCJHAXNCJCAU-MRVPVSSYSA-N 0 0 184.214 1.251 10 30 ADEERN C=C[C@@H](CO)Nc1nccc(C)c1F 1158814897 760804356 /nfs/dbraw/zinc/80/43/56/760804356.db2.gz SCHBKNBHIFZTQY-QMMMGPOBSA-N 0 0 196.225 1.488 10 30 ADEERN CC#CC(=O)NCCC(C)(F)F 1159980399 760807365 /nfs/dbraw/zinc/80/73/65/760807365.db2.gz RBSQBWXWKSISQC-UHFFFAOYSA-N 0 0 175.178 1.171 10 30 ADEERN O=C(NO)c1ccsc1C(F)F 1160516650 760809198 /nfs/dbraw/zinc/80/91/98/760809198.db2.gz HGUTVDLCFCGOFR-UHFFFAOYSA-N 0 0 193.174 1.805 10 30 ADEERN O=C(NO)c1cc2c([nH]1)CCCC2 1160517008 760810331 /nfs/dbraw/zinc/81/03/31/760810331.db2.gz MGFVGIKPHXRLLG-UHFFFAOYSA-N 0 0 180.207 1.013 10 30 ADEERN C=C(C)CCC(=O)Nc1nc[nH]n1 1160538920 760810431 /nfs/dbraw/zinc/81/04/31/760810431.db2.gz UDBJDMKUUVAXID-UHFFFAOYSA-N 0 0 180.211 1.100 10 30 ADEERN O=C(NO)c1cccnc1C(F)F 1160517357 760810538 /nfs/dbraw/zinc/81/05/38/760810538.db2.gz SLLRQGKGWKHMKQ-UHFFFAOYSA-N 0 0 188.133 1.138 10 30 ADEERN N#Cc1cc(C(=O)N2CC=CC2)co1 1160942980 760811951 /nfs/dbraw/zinc/81/19/51/760811951.db2.gz GIRZMRNOFWXSSN-UHFFFAOYSA-N 0 0 188.186 1.163 10 30 ADEERN CCCN(CCC)C(=O)[C@@H]1C[C@@H]1C#N 1160861323 760812078 /nfs/dbraw/zinc/81/20/78/760812078.db2.gz PSCFLZOCQRQQBE-NXEZZACHSA-N 0 0 194.278 1.795 10 30 ADEERN CCCN(CCC)C(=O)C#CCOC 1160860767 760812554 /nfs/dbraw/zinc/81/25/54/760812554.db2.gz COYLMWVLXHXYKV-UHFFFAOYSA-N 0 0 197.278 1.285 10 30 ADEERN CCC1CN(C(=O)CC2(C#N)CC2)C1 1161052073 760814412 /nfs/dbraw/zinc/81/44/12/760814412.db2.gz FZDAKPSECSLMMD-UHFFFAOYSA-N 0 0 192.262 1.549 10 30 ADEERN C#CC(=O)Nc1ccc(OC=C)cc1 1161449261 760815919 /nfs/dbraw/zinc/81/59/19/760815919.db2.gz TYEYFIPTPKVPRU-UHFFFAOYSA-N 0 0 187.198 1.781 10 30 ADEERN C=C(C)CCC(=O)NC1(CO)CCC1 1161455525 760817799 /nfs/dbraw/zinc/81/77/99/760817799.db2.gz UFXHPOCHRFLJSM-UHFFFAOYSA-N 0 0 197.278 1.374 10 30 ADEERN C#CC(=O)NCc1ccc(CC#N)cc1 1161514496 760817880 /nfs/dbraw/zinc/81/78/80/760817880.db2.gz AJZRJTGSORSEPJ-UHFFFAOYSA-N 0 0 198.225 1.002 10 30 ADEERN C#CC(=O)Nc1ccc(O)c(F)c1F 1161320028 760817996 /nfs/dbraw/zinc/81/79/96/760817996.db2.gz ZRKDRFWVMSKYGN-UHFFFAOYSA-N 0 0 197.140 1.242 10 30 ADEERN N#Cc1nccc2cc(N)ccc12 1161700299 760821242 /nfs/dbraw/zinc/82/12/42/760821242.db2.gz UGIVMBOFUFXPFV-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN C#CC(=O)N[C@@H]1CCCC[C@@H]1F 1161712555 760822260 /nfs/dbraw/zinc/82/22/60/760822260.db2.gz BNOXYJIZJRPPSG-JGVFFNPUSA-N 0 0 169.199 1.017 10 30 ADEERN C#Cc1cccc(CNC(=O)/C=C/C)c1 1161804685 760823294 /nfs/dbraw/zinc/82/32/94/760823294.db2.gz YNZMRCCFXJHTRI-ZZXKWVIFSA-N 0 0 199.253 1.860 10 30 ADEERN CCCCN(O)C(=O)[C@H]1C[C@@H]1F 1161833108 760823595 /nfs/dbraw/zinc/82/35/95/760823595.db2.gz ZYOAXRYAZMFIRW-BQBZGAKWSA-N 0 0 175.203 1.362 10 30 ADEERN CCCCN(O)C(=O)[C@H]1C[C@H]1F 1161833111 760823720 /nfs/dbraw/zinc/82/37/20/760823720.db2.gz ZYOAXRYAZMFIRW-NKWVEPMBSA-N 0 0 175.203 1.362 10 30 ADEERN CCCCN(O)C(=O)[C@@H]1C[C@H]1F 1161833112 760824155 /nfs/dbraw/zinc/82/41/55/760824155.db2.gz ZYOAXRYAZMFIRW-RNFRBKRXSA-N 0 0 175.203 1.362 10 30 ADEERN C#Cc1cccc(CNC(=O)/C=C\C)c1 1161804680 760824668 /nfs/dbraw/zinc/82/46/68/760824668.db2.gz YNZMRCCFXJHTRI-UTCJRWHESA-N 0 0 199.253 1.860 10 30 ADEERN CCCCN(O)C(=O)[C@@H]1C[C@@H]1F 1161833114 760825110 /nfs/dbraw/zinc/82/51/10/760825110.db2.gz ZYOAXRYAZMFIRW-RQJHMYQMSA-N 0 0 175.203 1.362 10 30 ADEERN C=CCNc1cc(C)c(C#N)cn1 1161994139 760825511 /nfs/dbraw/zinc/82/55/11/760825511.db2.gz PUHFNLPESVGPME-UHFFFAOYSA-N 0 0 173.219 1.860 10 30 ADEERN CC(C)Nc1cnc(C#N)c(C#N)n1 1161970673 760825549 /nfs/dbraw/zinc/82/55/49/760825549.db2.gz MOAAIRAKKRUBAB-UHFFFAOYSA-N 0 0 187.206 1.040 10 30 ADEERN Cc1cc(NC[C@H](C)O)ncc1C#N 1161985027 760825972 /nfs/dbraw/zinc/82/59/72/760825972.db2.gz ZOPDLXAEKNSTGA-QMMMGPOBSA-N 0 0 191.234 1.054 10 30 ADEERN N#Cc1ncc(NCC2CC2)nc1C#N 1162078896 760826369 /nfs/dbraw/zinc/82/63/69/760826369.db2.gz OUUIRHGIXYKEJN-UHFFFAOYSA-N 0 0 199.217 1.042 10 30 ADEERN Cc1cc(NC[C@@H](C)O)ncc1C#N 1161985026 760827297 /nfs/dbraw/zinc/82/72/97/760827297.db2.gz ZOPDLXAEKNSTGA-MRVPVSSYSA-N 0 0 191.234 1.054 10 30 ADEERN C#C[C@H](C)Nc1nc(C)cc(Cl)n1 1163155961 760831325 /nfs/dbraw/zinc/83/13/25/760831325.db2.gz RNZQZJLJTCRBEJ-LURJTMIESA-N 0 0 195.653 1.872 10 30 ADEERN C#C[C@H](C)Nc1ncc(C)nc1C 1163155656 760831411 /nfs/dbraw/zinc/83/14/11/760831411.db2.gz GMBWQXAMNAQXIB-ZETCQYMHSA-N 0 0 175.235 1.527 10 30 ADEERN C#C[C@H](C)Nc1ncc(CC)cn1 1163155845 760832031 /nfs/dbraw/zinc/83/20/31/760832031.db2.gz NWZNKJVWSBGXOE-QMMMGPOBSA-N 0 0 175.235 1.473 10 30 ADEERN C#C[C@H](C)Nc1ccnc(SC)n1 1163155643 760832344 /nfs/dbraw/zinc/83/23/44/760832344.db2.gz FMDOSIIOJIDALD-ZETCQYMHSA-N 0 0 193.275 1.632 10 30 ADEERN Cc1cc(N2CC(C)C2)ncc1C#N 1163012538 760832543 /nfs/dbraw/zinc/83/25/43/760832543.db2.gz GFSJSFYXIJCIEA-UHFFFAOYSA-N 0 0 187.246 1.718 10 30 ADEERN C#C[C@H](C)Nc1ncc(C)nc1C#N 1163160789 760833518 /nfs/dbraw/zinc/83/35/18/760833518.db2.gz CPDBQUSZIOKTKS-ZETCQYMHSA-N 0 0 186.218 1.090 10 30 ADEERN C#C[C@H](C)Nc1cccc([N+](=O)[O-])n1 1163159268 760833588 /nfs/dbraw/zinc/83/35/88/760833588.db2.gz AEUZRSDIVIIKER-ZETCQYMHSA-N 0 0 191.190 1.423 10 30 ADEERN C#C[C@H](C)Nc1nccc(C)c1F 1163159266 760833694 /nfs/dbraw/zinc/83/36/94/760833694.db2.gz ADAPXZWXSMZXML-QMMMGPOBSA-N 0 0 178.210 1.963 10 30 ADEERN C#C[C@H](C)Nc1ccc(F)nn1 1163159726 760833719 /nfs/dbraw/zinc/83/37/19/760833719.db2.gz KBJFEKJEZVAPLP-LURJTMIESA-N 0 0 165.171 1.049 10 30 ADEERN C#C[C@H](C)Nc1cc(C)c(C#N)cn1 1163159707 760833746 /nfs/dbraw/zinc/83/37/46/760833746.db2.gz JFOLVYJTLCNPCO-VIFPVBQESA-N 0 0 185.230 1.695 10 30 ADEERN C#C[C@H](C)Nc1ccc(COC)cn1 1163161253 760833924 /nfs/dbraw/zinc/83/39/24/760833924.db2.gz WRWBUFCELGYDOJ-VIFPVBQESA-N 0 0 190.246 1.662 10 30 ADEERN C#C[C@H](C)Nc1nccc(C(F)F)n1 1163160887 760834043 /nfs/dbraw/zinc/83/40/43/760834043.db2.gz IGTQUXJZXQXBQI-LURJTMIESA-N 0 0 197.188 1.848 10 30 ADEERN C#C[C@H](C)Nc1nc(C)ncc1C 1163159659 760834051 /nfs/dbraw/zinc/83/40/51/760834051.db2.gz IFTULNJOQFCVFL-QMMMGPOBSA-N 0 0 175.235 1.527 10 30 ADEERN C#C[C@H](C)Nc1ncc(N)cc1Cl 1163159427 760834477 /nfs/dbraw/zinc/83/44/77/760834477.db2.gz FOXOYZPGPBEFSH-LURJTMIESA-N 0 0 195.653 1.751 10 30 ADEERN C#C[C@H](C)Nc1ncc(OCC)cn1 1163159712 760834553 /nfs/dbraw/zinc/83/45/53/760834553.db2.gz JNHUMMYPBPQZLH-QMMMGPOBSA-N 0 0 191.234 1.309 10 30 ADEERN C#C[C@H](C)Nc1ncc(F)cc1C 1163159505 760834706 /nfs/dbraw/zinc/83/47/06/760834706.db2.gz GZGRTPZFELARNU-QMMMGPOBSA-N 0 0 178.210 1.963 10 30 ADEERN C#CCNc1nc(Cl)ccc1N 1163362057 760836116 /nfs/dbraw/zinc/83/61/16/760836116.db2.gz KRPOFJQLEBAZLR-UHFFFAOYSA-N 0 0 181.626 1.362 10 30 ADEERN C#CCNc1ccc(CC#N)cn1 1163357117 760836194 /nfs/dbraw/zinc/83/61/94/760836194.db2.gz IHEDKYAFOCGYBA-UHFFFAOYSA-N 0 0 171.203 1.193 10 30 ADEERN C#CCNc1nccc(NCCC)n1 1163357856 760836363 /nfs/dbraw/zinc/83/63/63/760836363.db2.gz XRTQCWAUZIUXKB-UHFFFAOYSA-N 0 0 190.250 1.344 10 30 ADEERN C#CCNc1cccn2ccnc12 1163361884 760836755 /nfs/dbraw/zinc/83/67/55/760836755.db2.gz GEIUKDPOFKIUPZ-UHFFFAOYSA-N 0 0 171.203 1.379 10 30 ADEERN C#CCNc1nc(Cl)ccc1C#N 1163356912 760837030 /nfs/dbraw/zinc/83/70/30/760837030.db2.gz BTSDNXZHHXDOME-UHFFFAOYSA-N 0 0 191.621 1.652 10 30 ADEERN C#CCNc1cccc(CC)n1 1163367866 760837395 /nfs/dbraw/zinc/83/73/95/760837395.db2.gz HTVMDZWTKCGTOV-UHFFFAOYSA-N 0 0 160.220 1.689 10 30 ADEERN C=C(C)CNc1nccc(NC)n1 1163374012 760837779 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/nfs/dbraw/zinc/06/61/80/762066180.db2.gz IDNHRKVLPLINHZ-SNVBAGLBSA-N 0 0 198.262 1.758 10 30 ADEERN C#C[C@@H](OCCCC(=O)OC)C(C)C 1206215598 762067110 /nfs/dbraw/zinc/06/71/10/762067110.db2.gz DMXBOIBJJPFKOT-SNVBAGLBSA-N 0 0 198.262 1.614 10 30 ADEERN C#C[C@@H](CCC)OCCCC(=O)OC 1206215935 762067361 /nfs/dbraw/zinc/06/73/61/762067361.db2.gz IDNHRKVLPLINHZ-JTQLQIEISA-N 0 0 198.262 1.758 10 30 ADEERN C#C[C@H](CC)OCCCC(=O)OC 1206207898 762068429 /nfs/dbraw/zinc/06/84/29/762068429.db2.gz OVTIBHZRBBILBO-SECBINFHSA-N 0 0 184.235 1.368 10 30 ADEERN C#C[C@H](OCCCC(=O)OC)C(C)C 1206215597 762068482 /nfs/dbraw/zinc/06/84/82/762068482.db2.gz DMXBOIBJJPFKOT-JTQLQIEISA-N 0 0 198.262 1.614 10 30 ADEERN C#C[C@H](CC)OC[C@@H](C)C(=O)OC 1206559889 762089497 /nfs/dbraw/zinc/08/94/97/762089497.db2.gz QRPUOVPQBIEFON-RKDXNWHRSA-N 0 0 184.235 1.224 10 30 ADEERN C#C[C@@H](CC)OC[C@@H](C)C(=O)OC 1206559888 762092744 /nfs/dbraw/zinc/09/27/44/762092744.db2.gz QRPUOVPQBIEFON-BDAKNGLRSA-N 0 0 184.235 1.224 10 30 ADEERN 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/nfs/dbraw/zinc/18/29/00/762182900.db2.gz DMYOOERUMVXVHQ-UHFFFAOYSA-N 0 0 194.259 1.811 10 30 ADEERN C=CCCCCN1CC(C#N)C1 1209200119 762281576 /nfs/dbraw/zinc/28/15/76/762281576.db2.gz BYIRZNCVJLQOJI-UHFFFAOYSA-N 0 0 164.252 1.798 10 30 ADEERN C=CCCCCN1CC(F)(CO)C1 1209200170 762282697 /nfs/dbraw/zinc/28/26/97/762282697.db2.gz CXAOUHOFRKXSFH-UHFFFAOYSA-N 0 0 187.258 1.359 10 30 ADEERN C=CCCCC[NH+]1CC2(CCO2)C1 1209204942 762287844 /nfs/dbraw/zinc/28/78/44/762287844.db2.gz MCAWJVUIOCSELS-UHFFFAOYSA-N 0 0 181.279 1.817 10 30 ADEERN C=CCCCCN1CC(F)C1 1209201462 762289485 /nfs/dbraw/zinc/28/94/85/762289485.db2.gz MPQIPYLAOPXQKF-UHFFFAOYSA-N 0 0 157.232 1.996 10 30 ADEERN C=CCCCCN1CC(=O)NC[C@H]1C 1209207320 762290928 /nfs/dbraw/zinc/29/09/28/762290928.db2.gz SPSDHFUIZNNWKV-SNVBAGLBSA-N 0 0 196.294 1.163 10 30 ADEERN C=CCCCCN1CC(=O)C1 1209204823 762292441 /nfs/dbraw/zinc/29/24/41/762292441.db2.gz KHEWPCPJDRYCPF-UHFFFAOYSA-N 0 0 153.225 1.227 10 30 ADEERN C=C1CN(C(=O)NCc2ccco2)C1 1211000160 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763899375 /nfs/dbraw/zinc/89/93/75/763899375.db2.gz SZJFFQUFJHJXOK-SECBINFHSA-N 0 0 156.225 1.187 10 30 ADEERN C#C[C@@H](CC)OCCCCO 1217862778 763900056 /nfs/dbraw/zinc/90/00/56/763900056.db2.gz SZJFFQUFJHJXOK-VIFPVBQESA-N 0 0 156.225 1.187 10 30 ADEERN C#C[C@H](CCC)OCCCCO 1217881571 763903182 /nfs/dbraw/zinc/90/31/82/763903182.db2.gz XARCKEAPDUGUEH-SNVBAGLBSA-N 0 0 170.252 1.577 10 30 ADEERN C#C[C@@H](CCC)OCCCO 1217880997 763905180 /nfs/dbraw/zinc/90/51/80/763905180.db2.gz RAGVGMGBENUHHP-VIFPVBQESA-N 0 0 156.225 1.187 10 30 ADEERN C#C[C@@H](CCC)OCCCCO 1217881569 763905778 /nfs/dbraw/zinc/90/57/78/763905778.db2.gz XARCKEAPDUGUEH-JTQLQIEISA-N 0 0 170.252 1.577 10 30 ADEERN C#C[C@H](CCC)OCCCO 1217880996 763906372 /nfs/dbraw/zinc/90/63/72/763906372.db2.gz RAGVGMGBENUHHP-SECBINFHSA-N 0 0 156.225 1.187 10 30 ADEERN C#C[C@@H](OCCCCO)C(C)C 1217928472 763934219 /nfs/dbraw/zinc/93/42/19/763934219.db2.gz PFWPPLGHKMZHED-SNVBAGLBSA-N 0 0 170.252 1.433 10 30 ADEERN C#C[C@H](OCCCO)C(C)C 1217926908 763935091 /nfs/dbraw/zinc/93/50/91/763935091.db2.gz FGYNOPSPMIZYET-VIFPVBQESA-N 0 0 156.225 1.043 10 30 ADEERN C#C[C@H](OCCCCO)C(C)C 1217928471 763935376 /nfs/dbraw/zinc/93/53/76/763935376.db2.gz PFWPPLGHKMZHED-JTQLQIEISA-N 0 0 170.252 1.433 10 30 ADEERN C#C[C@@H](OCCCO)C(C)C 1217926906 763935549 /nfs/dbraw/zinc/93/55/49/763935549.db2.gz FGYNOPSPMIZYET-SECBINFHSA-N 0 0 156.225 1.043 10 30 ADEERN C#C[C@H](CC)Oc1ncccc1N 1218292323 763948860 /nfs/dbraw/zinc/94/88/60/763948860.db2.gz WSBXFRWPSVVGBA-MRVPVSSYSA-N 0 0 176.219 1.454 10 30 ADEERN C#C[C@@H](CC)Oc1ncccc1N 1218292324 763949033 /nfs/dbraw/zinc/94/90/33/763949033.db2.gz WSBXFRWPSVVGBA-QMMMGPOBSA-N 0 0 176.219 1.454 10 30 ADEERN C=CCONC([O-])=[NH+]c1ccns1 1219810981 763992435 /nfs/dbraw/zinc/99/24/35/763992435.db2.gz JBALYEHOMZFHGD-UHFFFAOYSA-N 0 0 199.235 1.382 10 30 ADEERN C#CCNC(=O)N1CC[C@@H](CC)[C@@H]1C 1221156038 764030746 /nfs/dbraw/zinc/03/07/46/764030746.db2.gz XMMGCTKXGUMAGG-VHSXEESVSA-N 0 0 194.278 1.450 10 30 ADEERN C#CCNC(=O)N1CC[C@@H](CC)[C@H]1C 1221156032 764030796 /nfs/dbraw/zinc/03/07/96/764030796.db2.gz XMMGCTKXGUMAGG-NXEZZACHSA-N 0 0 194.278 1.450 10 30 ADEERN C#CCNC(=O)N1CC[C@H](CC)[C@@H]1C 1221156036 764032684 /nfs/dbraw/zinc/03/26/84/764032684.db2.gz XMMGCTKXGUMAGG-UWVGGRQHSA-N 0 0 194.278 1.450 10 30 ADEERN C#CCNC(=O)N1CC[C@H](CC)[C@H]1C 1221156040 764034648 /nfs/dbraw/zinc/03/46/48/764034648.db2.gz XMMGCTKXGUMAGG-ZJUUUORDSA-N 0 0 194.278 1.450 10 30 ADEERN C=C1CN(C(=O)NC[C@@H]2CC2(C)C)C1 1221886115 764036478 /nfs/dbraw/zinc/03/64/78/764036478.db2.gz FZRGWZABKJQNKD-VIFPVBQESA-N 0 0 194.278 1.614 10 30 ADEERN C=C1CN(C(=O)N[C@H]2CCC[C@@H]2C)C1 1221840424 764036674 /nfs/dbraw/zinc/03/66/74/764036674.db2.gz FJPYLHRZYZXFHZ-UWVGGRQHSA-N 0 0 194.278 1.756 10 30 ADEERN C=C1CN(C(=O)N[C@@H]2CCC[C@H]2C)C1 1221840423 764037607 /nfs/dbraw/zinc/03/76/07/764037607.db2.gz FJPYLHRZYZXFHZ-NXEZZACHSA-N 0 0 194.278 1.756 10 30 ADEERN C=C1CN(C(=O)NC[C@H]2CC2(C)C)C1 1221886114 764038159 /nfs/dbraw/zinc/03/81/59/764038159.db2.gz FZRGWZABKJQNKD-SECBINFHSA-N 0 0 194.278 1.614 10 30 ADEERN C=C1CN(C(=O)N[C@H]2CCC[C@H]2C)C1 1221840426 764038913 /nfs/dbraw/zinc/03/89/13/764038913.db2.gz FJPYLHRZYZXFHZ-ZJUUUORDSA-N 0 0 194.278 1.756 10 30 ADEERN C=C1CN(C(=O)N[C@@H]2CCC[C@@H]2C)C1 1221840425 764040137 /nfs/dbraw/zinc/04/01/37/764040137.db2.gz FJPYLHRZYZXFHZ-VHSXEESVSA-N 0 0 194.278 1.756 10 30 ADEERN C#C[C@H](C)OCc1ccc(C#N)cn1 1222979626 764117546 /nfs/dbraw/zinc/11/75/46/764117546.db2.gz YFRRHIPGJGMLJZ-VIFPVBQESA-N 0 0 186.214 1.492 10 30 ADEERN N#Cc1ccc(COC2CC2)nc1 1222982611 764118458 /nfs/dbraw/zinc/11/84/58/764118458.db2.gz WPLWRCKDENQHQI-UHFFFAOYSA-N 0 0 174.203 1.632 10 30 ADEERN C#C[C@@H](C)OCc1ccc(C#N)cn1 1222979625 764119166 /nfs/dbraw/zinc/11/91/66/764119166.db2.gz YFRRHIPGJGMLJZ-SECBINFHSA-N 0 0 186.214 1.492 10 30 ADEERN C#C[C@@H](C)OCc1cccc(C#N)n1 1223060106 764144068 /nfs/dbraw/zinc/14/40/68/764144068.db2.gz JNMFYUDHPIGIRM-SECBINFHSA-N 0 0 186.214 1.492 10 30 ADEERN N#Cc1cccc(COC2CC2)n1 1223061285 764144144 /nfs/dbraw/zinc/14/41/44/764144144.db2.gz GGZXKHIISDFIFM-UHFFFAOYSA-N 0 0 174.203 1.632 10 30 ADEERN C#C[C@H](C)OCc1cccc(C#N)n1 1223060107 764144602 /nfs/dbraw/zinc/14/46/02/764144602.db2.gz JNMFYUDHPIGIRM-VIFPVBQESA-N 0 0 186.214 1.492 10 30 ADEERN C#C[C@H](C)OCCCCOC 1224320161 764187383 /nfs/dbraw/zinc/18/73/83/764187383.db2.gz OXZQFMGNNWCPEN-VIFPVBQESA-N 0 0 156.225 1.451 10 30 ADEERN C#C[C@@H](C)OCCCCOC 1224317743 764187521 /nfs/dbraw/zinc/18/75/21/764187521.db2.gz OXZQFMGNNWCPEN-SECBINFHSA-N 0 0 156.225 1.451 10 30 ADEERN C#C[C@H](C)OC/C=C/C(=O)OCC 1224350015 764195184 /nfs/dbraw/zinc/19/51/84/764195184.db2.gz KPJMWBGFAQFGBI-UCUJLANTSA-N 0 0 182.219 1.144 10 30 ADEERN C#C[C@@H](C)OC/C=C/C(=O)OCC 1224344879 764195958 /nfs/dbraw/zinc/19/59/58/764195958.db2.gz KPJMWBGFAQFGBI-XCODYQFDSA-N 0 0 182.219 1.144 10 30 ADEERN CO[C@@H](COCC#N)c1ccccc1 1224378748 764200452 /nfs/dbraw/zinc/20/04/52/764200452.db2.gz LXAQDCBJJHEDCY-NSHDSACASA-N 0 0 191.230 1.914 10 30 ADEERN C#C[C@H](OCC#N)C(C)C 1224380799 764201933 /nfs/dbraw/zinc/20/19/33/764201933.db2.gz HXKWDQPYDMWSRB-QMMMGPOBSA-N 0 0 137.182 1.184 10 30 ADEERN C#C[C@@H](OCC#N)C(C)C 1224380796 764202836 /nfs/dbraw/zinc/20/28/36/764202836.db2.gz HXKWDQPYDMWSRB-MRVPVSSYSA-N 0 0 137.182 1.184 10 30 ADEERN C#C[C@@H](CC)OCCCCC(=O)OC 1224393565 764203769 /nfs/dbraw/zinc/20/37/69/764203769.db2.gz WJFILDPJPCNREY-JTQLQIEISA-N 0 0 198.262 1.758 10 30 ADEERN C#C[C@H](CC)OCCCCC(=O)OC 1224393566 764204498 /nfs/dbraw/zinc/20/44/98/764204498.db2.gz WJFILDPJPCNREY-SNVBAGLBSA-N 0 0 198.262 1.758 10 30 ADEERN C#C[C@H](CCC)OC/C=C/C(=O)OC 1224491887 764215697 /nfs/dbraw/zinc/21/56/97/764215697.db2.gz FISSJARLLAIWEU-QEHWCHDUSA-N 0 0 196.246 1.534 10 30 ADEERN C#C[C@@H](CC)OC/C=C/C(=O)OC 1224492547 764216364 /nfs/dbraw/zinc/21/63/64/764216364.db2.gz NCSKHCOKSORBGK-UCUJLANTSA-N 0 0 182.219 1.144 10 30 ADEERN C#C[C@H](OC/C=C/C(=O)OC)C(C)C 1224495195 764216804 /nfs/dbraw/zinc/21/68/04/764216804.db2.gz DWSACJBXRZVPIL-FGEFZZPRSA-N 0 0 196.246 1.390 10 30 ADEERN C#C[C@H](CC)OC/C=C/C(=O)OC 1224492548 764217057 /nfs/dbraw/zinc/21/70/57/764217057.db2.gz NCSKHCOKSORBGK-XCODYQFDSA-N 0 0 182.219 1.144 10 30 ADEERN C=CC[C@@H](C)OC/C=C/C(=O)OC 1224494714 764217298 /nfs/dbraw/zinc/21/72/98/764217298.db2.gz VCZFTMIKGCCVLH-VPIOIWJLSA-N 0 0 184.235 1.697 10 30 ADEERN C#C[C@@H](CCC)OC/C=C/C(=O)OC 1224491886 764217362 /nfs/dbraw/zinc/21/73/62/764217362.db2.gz FISSJARLLAIWEU-PCGIRMHASA-N 0 0 196.246 1.534 10 30 ADEERN C#C[C@@H](OC/C=C/C(=O)OC)C(C)C 1224495196 764217635 /nfs/dbraw/zinc/21/76/35/764217635.db2.gz DWSACJBXRZVPIL-VQCYPWCPSA-N 0 0 196.246 1.390 10 30 ADEERN C=CCCCO[C@H](C)CC(=O)OC 1224514380 764221387 /nfs/dbraw/zinc/22/13/87/764221387.db2.gz UJEOXIYKYIOTOJ-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN C[Si](C)(C)C#CCO[C@@H]1CCOC1 1224615478 764225904 /nfs/dbraw/zinc/22/59/04/764225904.db2.gz FLDWFORQXGVSJU-SNVBAGLBSA-N 0 0 198.338 1.673 10 30 ADEERN C[Si](C)(C)C#CCOC1COC1 1224616929 764227407 /nfs/dbraw/zinc/22/74/07/764227407.db2.gz ZTGCYYLVWATPJN-UHFFFAOYSA-N 0 0 184.311 1.283 10 30 ADEERN C#C[C@H](CC)OCC(=O)OC(C)(C)C 1224671258 764239218 /nfs/dbraw/zinc/23/92/18/764239218.db2.gz HVHSGHIRKLCGQP-SECBINFHSA-N 0 0 198.262 1.757 10 30 ADEERN C#C[C@@H](CC)OCC(=O)OC(C)(C)C 1224671259 764241286 /nfs/dbraw/zinc/24/12/86/764241286.db2.gz HVHSGHIRKLCGQP-VIFPVBQESA-N 0 0 198.262 1.757 10 30 ADEERN C=CCC(CC=C)OCCC(N)=O 1224810494 764264680 /nfs/dbraw/zinc/26/46/80/764264680.db2.gz DCYCYYHMUVMEMS-UHFFFAOYSA-N 0 0 183.251 1.399 10 30 ADEERN C#C[C@@H](CC)OCC1(C#N)CC1 1224947938 764276609 /nfs/dbraw/zinc/27/66/09/764276609.db2.gz IRCMVPNGZIOXTG-VIFPVBQESA-N 0 0 163.220 1.719 10 30 ADEERN C#C[C@H](CC)OCC1(C#N)CC1 1224947937 764277082 /nfs/dbraw/zinc/27/70/82/764277082.db2.gz IRCMVPNGZIOXTG-SECBINFHSA-N 0 0 163.220 1.719 10 30 ADEERN C[C@@H]1C[C@@H](OCC2(C#N)CC2)CCO1 1224948871 764278787 /nfs/dbraw/zinc/27/87/87/764278787.db2.gz UWTMXJADTZZORU-ZJUUUORDSA-N 0 0 195.262 1.874 10 30 ADEERN C#C[C@H](OCC1(C#N)CC1)C(C)C 1224949344 764278796 /nfs/dbraw/zinc/27/87/96/764278796.db2.gz ABNGLWWSOCMBPS-JTQLQIEISA-N 0 0 177.247 1.965 10 30 ADEERN C#C[C@@H](OCC1(C#N)CC1)C(C)C 1224949345 764278979 /nfs/dbraw/zinc/27/89/79/764278979.db2.gz ABNGLWWSOCMBPS-SNVBAGLBSA-N 0 0 177.247 1.965 10 30 ADEERN C#C[C@H](C)OCCOCCOCC 1225029177 764283122 /nfs/dbraw/zinc/28/31/22/764283122.db2.gz QAEZGCKKEYZVLB-JTQLQIEISA-N 0 0 186.251 1.078 10 30 ADEERN C#C[C@@H](C)OCCOCCOCC 1225029178 764285391 /nfs/dbraw/zinc/28/53/91/764285391.db2.gz QAEZGCKKEYZVLB-SNVBAGLBSA-N 0 0 186.251 1.078 10 30 ADEERN C#C[C@H](CC)Oc1ncccc1C#N 1225405892 764307737 /nfs/dbraw/zinc/30/77/37/764307737.db2.gz KNTXMEXORDEBGZ-SNVBAGLBSA-N 0 0 186.214 1.744 10 30 ADEERN C#C[C@@H](CC)Oc1ncccc1C#N 1225405891 764308413 /nfs/dbraw/zinc/30/84/13/764308413.db2.gz KNTXMEXORDEBGZ-JTQLQIEISA-N 0 0 186.214 1.744 10 30 ADEERN CO[C@H](C)COc1ncccc1C#N 1225406397 764309921 /nfs/dbraw/zinc/30/99/21/764309921.db2.gz WPVRCWIIGDOAMS-MRVPVSSYSA-N 0 0 192.218 1.367 10 30 ADEERN CO[C@H](C)COc1ccc(C#N)nc1 1225499301 764314544 /nfs/dbraw/zinc/31/45/44/764314544.db2.gz HCTOBOPAZJDUKZ-MRVPVSSYSA-N 0 0 192.218 1.367 10 30 ADEERN C#C[C@@H](CC)Oc1ccc(C#N)nc1 1225499041 764315376 /nfs/dbraw/zinc/31/53/76/764315376.db2.gz FWRVLMOKHDRPJY-JTQLQIEISA-N 0 0 186.214 1.744 10 30 ADEERN C#C[C@H](CC)Oc1ccc(C#N)nc1 1225499042 764316112 /nfs/dbraw/zinc/31/61/12/764316112.db2.gz FWRVLMOKHDRPJY-SNVBAGLBSA-N 0 0 186.214 1.744 10 30 ADEERN CCCCCCC[NH2+]Cc1nnn[n-]1 106032615 1423517442 /nfs/dbraw/zinc/51/74/42/1423517442.db2.gz NNSRZFBISAKOSF-UHFFFAOYSA-N 0 0 197.286 1.260 10 30 ADEERN C#C[C@H](CC)Oc1cccnc1C#N 1225673418 764327719 /nfs/dbraw/zinc/32/77/19/764327719.db2.gz QPDHUKGYIJGQEL-SECBINFHSA-N 0 0 186.214 1.744 10 30 ADEERN C#C[C@@H](CC)Oc1cccnc1C#N 1225673419 764329449 /nfs/dbraw/zinc/32/94/49/764329449.db2.gz QPDHUKGYIJGQEL-VIFPVBQESA-N 0 0 186.214 1.744 10 30 ADEERN C#C[C@H](CCC)Oc1cccc(N)n1 1225755801 764330095 /nfs/dbraw/zinc/33/00/95/764330095.db2.gz IXJHOZXQVZRNKX-SECBINFHSA-N 0 0 190.246 1.845 10 30 ADEERN C#C[C@@H](CCC)Oc1cccc(N)n1 1225755803 764332659 /nfs/dbraw/zinc/33/26/59/764332659.db2.gz IXJHOZXQVZRNKX-VIFPVBQESA-N 0 0 190.246 1.845 10 30 ADEERN C#C[C@H](CC)Oc1cccc(N)n1 1225758352 764333946 /nfs/dbraw/zinc/33/39/46/764333946.db2.gz ZAUKPIAIGDTGRB-MRVPVSSYSA-N 0 0 176.219 1.454 10 30 ADEERN C#C[C@@H](CC)Oc1cccc(N)n1 1225758353 764335089 /nfs/dbraw/zinc/33/50/89/764335089.db2.gz ZAUKPIAIGDTGRB-QMMMGPOBSA-N 0 0 176.219 1.454 10 30 ADEERN C#C[C@@H](Oc1cccc(N)n1)C(C)C 1225760039 764335409 /nfs/dbraw/zinc/33/54/09/764335409.db2.gz XBGSPQOTZVOOHH-SECBINFHSA-N 0 0 190.246 1.700 10 30 ADEERN C#C[C@H](Oc1cccc(N)n1)C(C)C 1225760040 764335626 /nfs/dbraw/zinc/33/56/26/764335626.db2.gz XBGSPQOTZVOOHH-VIFPVBQESA-N 0 0 190.246 1.700 10 30 ADEERN C#C[C@@H](CC)Oc1ccc(Cl)nn1 1226453148 764355524 /nfs/dbraw/zinc/35/55/24/764355524.db2.gz JTMHACPVUGUNRD-ZETCQYMHSA-N 0 0 196.637 1.921 10 30 ADEERN C#C[C@H](CC)Oc1ccc(Cl)nn1 1226453147 764358189 /nfs/dbraw/zinc/35/81/89/764358189.db2.gz JTMHACPVUGUNRD-SSDOTTSWSA-N 0 0 196.637 1.921 10 30 ADEERN C#C[C@H](CC)Oc1cc(Cl)ncn1 1226644194 764367467 /nfs/dbraw/zinc/36/74/67/764367467.db2.gz IKWSPJFCSHYLGB-SSDOTTSWSA-N 0 0 196.637 1.921 10 30 ADEERN C#C[C@@H](CC)Oc1cc(Cl)ncn1 1226644195 764369755 /nfs/dbraw/zinc/36/97/55/764369755.db2.gz IKWSPJFCSHYLGB-ZETCQYMHSA-N 0 0 196.637 1.921 10 30 ADEERN COC[C@H](C)Oc1cncc(C#N)c1 1226685307 764372022 /nfs/dbraw/zinc/37/20/22/764372022.db2.gz XIZSZOVWLAIOLX-QMMMGPOBSA-N 0 0 192.218 1.367 10 30 ADEERN C=C[C@H](C)Oc1cncc(C#N)c1 1226683676 764372031 /nfs/dbraw/zinc/37/20/31/764372031.db2.gz IEPCZDJGFXXERF-QMMMGPOBSA-N 0 0 174.203 1.907 10 30 ADEERN C#C[C@H](C)Oc1cncc(C#N)c1 1226685228 764372709 /nfs/dbraw/zinc/37/27/09/764372709.db2.gz VGJKHGZTONUTGP-QMMMGPOBSA-N 0 0 172.187 1.354 10 30 ADEERN CC(=O)[C@@H](C)Oc1cncc(C#N)c1 1226686559 764372909 /nfs/dbraw/zinc/37/29/09/764372909.db2.gz QGWXQIQHESMPOZ-MRVPVSSYSA-N 0 0 190.202 1.310 10 30 ADEERN C=C[C@@H](C)Oc1cncc(C#N)c1 1226683675 764373028 /nfs/dbraw/zinc/37/30/28/764373028.db2.gz IEPCZDJGFXXERF-MRVPVSSYSA-N 0 0 174.203 1.907 10 30 ADEERN C#C[C@@H](C)Oc1cncc(C#N)c1 1226685227 764373657 /nfs/dbraw/zinc/37/36/57/764373657.db2.gz VGJKHGZTONUTGP-MRVPVSSYSA-N 0 0 172.187 1.354 10 30 ADEERN N#Cc1cncc(OC[C@H]2CCO2)c1 1226685315 764374233 /nfs/dbraw/zinc/37/42/33/764374233.db2.gz XUNPZEWVJODYPH-SECBINFHSA-N 0 0 190.202 1.121 10 30 ADEERN CC(=O)[C@H](C)Oc1cncc(C#N)c1 1226686560 764375087 /nfs/dbraw/zinc/37/50/87/764375087.db2.gz QGWXQIQHESMPOZ-QMMMGPOBSA-N 0 0 190.202 1.310 10 30 ADEERN N#Cc1cncc(O[C@@H]2CCOC2)c1 1226684006 764375186 /nfs/dbraw/zinc/37/51/86/764375186.db2.gz JLULFFREAUGSRD-SECBINFHSA-N 0 0 190.202 1.121 10 30 ADEERN N#Cc1cncc(OC[C@@H]2CCO2)c1 1226685316 764375248 /nfs/dbraw/zinc/37/52/48/764375248.db2.gz XUNPZEWVJODYPH-VIFPVBQESA-N 0 0 190.202 1.121 10 30 ADEERN CO[C@H](C)COc1cncc(C#N)c1 1226685288 764375262 /nfs/dbraw/zinc/37/52/62/764375262.db2.gz WROIFBOJSYWSIM-MRVPVSSYSA-N 0 0 192.218 1.367 10 30 ADEERN C=CCCCCNC(=O)N1CC(=C)C1 1226735421 764378130 /nfs/dbraw/zinc/37/81/30/764378130.db2.gz YBGPPIBFDHWCHY-UHFFFAOYSA-N 0 0 194.278 1.924 10 30 ADEERN C#C[C@H](C)Oc1ccc(N)nc1 1226776967 764379892 /nfs/dbraw/zinc/37/98/92/764379892.db2.gz FABGGPVNRHIIAU-ZETCQYMHSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@@H](C)Oc1ccc(N)nc1 1226776966 764382201 /nfs/dbraw/zinc/38/22/01/764382201.db2.gz FABGGPVNRHIIAU-SSDOTTSWSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@H](CC)Oc1ccc(N)nc1 1226777005 764382562 /nfs/dbraw/zinc/38/25/62/764382562.db2.gz GLPKLAUIDGXAJF-MRVPVSSYSA-N 0 0 176.219 1.454 10 30 ADEERN C=C[C@H](C)Oc1ccc(N)nc1 1226777721 764383773 /nfs/dbraw/zinc/38/37/73/764383773.db2.gz MWWUEHDJLMJWJE-ZETCQYMHSA-N 0 0 164.208 1.617 10 30 ADEERN C#C[C@@H](CC)Oc1ccc(N)nc1 1226777006 764384437 /nfs/dbraw/zinc/38/44/37/764384437.db2.gz GLPKLAUIDGXAJF-QMMMGPOBSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC[C@@H](C)Oc1ccc(N)nc1 1226780316 764384567 /nfs/dbraw/zinc/38/45/67/764384567.db2.gz ZGBUBLNRUXJOIO-MRVPVSSYSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC[C@H](C)Oc1ccc(N)nc1 1226780317 764385620 /nfs/dbraw/zinc/38/56/20/764385620.db2.gz ZGBUBLNRUXJOIO-QMMMGPOBSA-N 0 0 176.219 1.454 10 30 ADEERN C=C[C@@H](C)Oc1ccc(N)nc1 1226777720 764385943 /nfs/dbraw/zinc/38/59/43/764385943.db2.gz MWWUEHDJLMJWJE-SSDOTTSWSA-N 0 0 164.208 1.617 10 30 ADEERN C=C1CN(C(=O)NCCC2(C)CC2)C1 1227758272 764440263 /nfs/dbraw/zinc/44/02/63/764440263.db2.gz MACSRLSIKODWAU-UHFFFAOYSA-N 0 0 194.278 1.758 10 30 ADEERN C=C1CN(C(=O)N[C@@H]2CCC2(C)C)C1 1228081804 764449729 /nfs/dbraw/zinc/44/97/29/764449729.db2.gz LQEROHMGSRBIQU-SECBINFHSA-N 0 0 194.278 1.756 10 30 ADEERN C=C1CN(C(=O)N[C@H]2CCC2(C)C)C1 1228081805 764451238 /nfs/dbraw/zinc/45/12/38/764451238.db2.gz LQEROHMGSRBIQU-VIFPVBQESA-N 0 0 194.278 1.756 10 30 ADEERN C#C[C@@H](CC)Oc1ccnc(Cl)n1 1228947819 764487607 /nfs/dbraw/zinc/48/76/07/764487607.db2.gz CIWANQWOCMXBJG-ZETCQYMHSA-N 0 0 196.637 1.921 10 30 ADEERN C#C[C@H](CC)Oc1ccnc(Cl)n1 1228947818 764490089 /nfs/dbraw/zinc/49/00/89/764490089.db2.gz CIWANQWOCMXBJG-SSDOTTSWSA-N 0 0 196.637 1.921 10 30 ADEERN C=C1CN(C(=O)NCC2(CC)CC2)C1 1229449736 764504771 /nfs/dbraw/zinc/50/47/71/764504771.db2.gz DMINIQSTKFBNTN-UHFFFAOYSA-N 0 0 194.278 1.758 10 30 ADEERN C#C[C@H](CC)Oc1nnccc1C#N 1229605383 764511350 /nfs/dbraw/zinc/51/13/50/764511350.db2.gz ZUZIDNXWUJKURW-SECBINFHSA-N 0 0 187.202 1.139 10 30 ADEERN C#C[C@@H](CC)Oc1nnccc1C#N 1229605384 764511577 /nfs/dbraw/zinc/51/15/77/764511577.db2.gz ZUZIDNXWUJKURW-VIFPVBQESA-N 0 0 187.202 1.139 10 30 ADEERN C#C[C@H](CC)Oc1cccc(C#N)n1 1230043594 764514849 /nfs/dbraw/zinc/51/48/49/764514849.db2.gz NSHFQYQKILZVAK-SNVBAGLBSA-N 0 0 186.214 1.744 10 30 ADEERN CO[C@H](C)COc1cccc(C#N)n1 1230038636 764516205 /nfs/dbraw/zinc/51/62/05/764516205.db2.gz GHICMPJTJKGBKV-MRVPVSSYSA-N 0 0 192.218 1.367 10 30 ADEERN C#C[C@@H](CC)Oc1cccc(C#N)n1 1230043591 764516350 /nfs/dbraw/zinc/51/63/50/764516350.db2.gz NSHFQYQKILZVAK-JTQLQIEISA-N 0 0 186.214 1.744 10 30 ADEERN C=C1CN(C(=O)NC2CC=CC2)C1 1230662831 764518563 /nfs/dbraw/zinc/51/85/63/764518563.db2.gz BNDPJKUKYCWYQG-UHFFFAOYSA-N 0 0 178.235 1.286 10 30 ADEERN C#CCN(C)Cc1cc(C#N)ccn1 1232479168 764551269 /nfs/dbraw/zinc/55/12/69/764551269.db2.gz NTLLOYOGQXWUCL-UHFFFAOYSA-N 0 0 185.230 1.018 10 30 ADEERN C=CCN(C)Cc1cc(C#N)ccn1 1232479787 764552046 /nfs/dbraw/zinc/55/20/46/764552046.db2.gz YDZYUSOPPRWOKX-UHFFFAOYSA-N 0 0 187.246 1.571 10 30 ADEERN C[C@@H]1CCN1Cc1cccc(C#N)n1 1232921725 764553933 /nfs/dbraw/zinc/55/39/33/764553933.db2.gz FYAXEMJYEWYVHC-SECBINFHSA-N 0 0 187.246 1.547 10 30 ADEERN C[C@H]1CCN1Cc1cccc(C#N)n1 1232921726 764555368 /nfs/dbraw/zinc/55/53/68/764555368.db2.gz FYAXEMJYEWYVHC-VIFPVBQESA-N 0 0 187.246 1.547 10 30 ADEERN C#CCN(C)Cc1cccc(C#N)n1 1232924660 764555677 /nfs/dbraw/zinc/55/56/77/764555677.db2.gz RMMHRSWICQVTSH-UHFFFAOYSA-N 0 0 185.230 1.018 10 30 ADEERN C#CCN(C)Cc1ccc(C#N)s1 1232844906 764555866 /nfs/dbraw/zinc/55/58/66/764555866.db2.gz BPEXLVHFXFTXIP-UHFFFAOYSA-N 0 0 190.271 1.685 10 30 ADEERN N#Cc1cccc(CN2CC=CC2)n1 1232921980 764557508 /nfs/dbraw/zinc/55/75/08/764557508.db2.gz KXSKACRWPSCHBW-UHFFFAOYSA-N 0 0 185.230 1.325 10 30 ADEERN N#Cc1cccc(CN2CCCO2)n1 1232921910 764559087 /nfs/dbraw/zinc/55/90/87/764559087.db2.gz JAWGDORPDDVQGM-UHFFFAOYSA-N 0 0 189.218 1.091 10 30 ADEERN C=C1CN(C(=O)NCC2CC(C)C2)C1 1233585537 764567710 /nfs/dbraw/zinc/56/77/10/764567710.db2.gz JMPDWOIKXCXXKB-UHFFFAOYSA-N 0 0 194.278 1.614 10 30 ADEERN C#CC[C@@H](C)Oc1nccc(Cl)n1 1234538051 764575576 /nfs/dbraw/zinc/57/55/76/764575576.db2.gz NPFFPFZSJNXDSK-SSDOTTSWSA-N 0 0 196.637 1.921 10 30 ADEERN C#C[C@@H](C)Oc1nccc(Cl)n1 1234533513 764575986 /nfs/dbraw/zinc/57/59/86/764575986.db2.gz FLJHHCGWWITULV-ZCFIWIBFSA-N 0 0 182.610 1.531 10 30 ADEERN C#CC[C@H](C)Oc1nccc(Cl)n1 1234538055 764576813 /nfs/dbraw/zinc/57/68/13/764576813.db2.gz NPFFPFZSJNXDSK-ZETCQYMHSA-N 0 0 196.637 1.921 10 30 ADEERN C#C[C@H](C)Oc1nccc(Cl)n1 1234533512 764577031 /nfs/dbraw/zinc/57/70/31/764577031.db2.gz FLJHHCGWWITULV-LURJTMIESA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@@H](CC)Oc1nccc(Cl)n1 1234533319 764577451 /nfs/dbraw/zinc/57/74/51/764577451.db2.gz BYHZJNQRJVUDRJ-ZETCQYMHSA-N 0 0 196.637 1.921 10 30 ADEERN C#C[C@H](CC)Oc1nccc(Cl)n1 1234533313 764577545 /nfs/dbraw/zinc/57/75/45/764577545.db2.gz BYHZJNQRJVUDRJ-SSDOTTSWSA-N 0 0 196.637 1.921 10 30 ADEERN C=CCN(C)Cc1[nH]c(C)nc1C 1234636198 764580355 /nfs/dbraw/zinc/58/03/55/764580355.db2.gz UOURNMXGRHLPHN-UHFFFAOYSA-N 0 0 179.267 1.644 10 30 ADEERN C#CCN(C)Cc1[nH]c(C)nc1C 1234635173 764581192 /nfs/dbraw/zinc/58/11/92/764581192.db2.gz MAURGNIYSAQMER-UHFFFAOYSA-N 0 0 177.251 1.092 10 30 ADEERN Cc1ncn(C)c1CN(C)CCC#N 1235536134 764601843 /nfs/dbraw/zinc/60/18/43/764601843.db2.gz AIGSIJSYRIMCFO-UHFFFAOYSA-N 0 0 192.266 1.074 10 30 ADEERN C=CCN(C)Cc1c(C)ncn1C 1235551756 764602082 /nfs/dbraw/zinc/60/20/82/764602082.db2.gz FCHVQNZDPGWMMF-UHFFFAOYSA-N 0 0 179.267 1.346 10 30 ADEERN Cc1ncn(C)c1CN(C)[C@@H](C)C#N 1235554577 764602295 /nfs/dbraw/zinc/60/22/95/764602295.db2.gz DLCSHYBBQYETPN-QMMMGPOBSA-N 0 0 192.266 1.072 10 30 ADEERN Cc1ncn(C)c1CN(C)[C@H](C)C#N 1235554576 764603461 /nfs/dbraw/zinc/60/34/61/764603461.db2.gz DLCSHYBBQYETPN-MRVPVSSYSA-N 0 0 192.266 1.072 10 30 ADEERN C#CCN(C)Cc1ccc(F)nc1C 1235815243 764606584 /nfs/dbraw/zinc/60/65/84/764606584.db2.gz RXZXXDIIOSGUSZ-UHFFFAOYSA-N 0 0 192.237 1.594 10 30 ADEERN Cc1ncncc1CN(C)CCC#N 1238169636 764720179 /nfs/dbraw/zinc/72/01/79/764720179.db2.gz ZIAJPDOODNAUPX-UHFFFAOYSA-N 0 0 190.250 1.131 10 30 ADEERN Cc1ncncc1CN(C)[C@H](C)C#N 1238171566 764721242 /nfs/dbraw/zinc/72/12/42/764721242.db2.gz AASFMARVEICFMJ-MRVPVSSYSA-N 0 0 190.250 1.129 10 30 ADEERN C=CCN(C)Cc1cncnc1C 1238167367 764721930 /nfs/dbraw/zinc/72/19/30/764721930.db2.gz JMCTUUMXDRMJMO-UHFFFAOYSA-N 0 0 177.251 1.403 10 30 ADEERN Cc1ncncc1CN(C)[C@@H](C)C#N 1238171574 764727194 /nfs/dbraw/zinc/72/71/94/764727194.db2.gz AASFMARVEICFMJ-QMMMGPOBSA-N 0 0 190.250 1.129 10 30 ADEERN C=C(C)c1cccnn1 1240831054 764895197 /nfs/dbraw/zinc/89/51/97/764895197.db2.gz RDTVUWICVKNWNF-UHFFFAOYSA-N 0 0 120.155 1.510 10 30 ADEERN C=C(C)c1ncc(C(=O)OCC)cn1 1240830844 764895525 /nfs/dbraw/zinc/89/55/25/764895525.db2.gz JWWJFMAUNMVLCR-UHFFFAOYSA-N 0 0 192.218 1.686 10 30 ADEERN CCCNC(=S)N1CC(CC#N)C1 1244834651 765103613 /nfs/dbraw/zinc/10/36/13/765103613.db2.gz ODPVSPDWZXDZDS-UHFFFAOYSA-N 0 0 197.307 1.116 10 30 ADEERN C=C1CN(C(=O)NC[C@H]2C=CCC2)C1 1246268732 765231657 /nfs/dbraw/zinc/23/16/57/765231657.db2.gz QGIVLUZCEMDRAI-JTQLQIEISA-N 0 0 192.262 1.534 10 30 ADEERN C=C1CN(C(=O)NC[C@@H]2C=CCC2)C1 1246268897 765235954 /nfs/dbraw/zinc/23/59/54/765235954.db2.gz QGIVLUZCEMDRAI-SNVBAGLBSA-N 0 0 192.262 1.534 10 30 ADEERN C#Cc1cccc(CC(=O)OC)c1 1249877325 765367527 /nfs/dbraw/zinc/36/75/27/765367527.db2.gz YAHPPMORUKBONA-UHFFFAOYSA-N 0 0 174.199 1.383 10 30 ADEERN C#CCc1ccc(N2CCCC2)nc1 1249948332 765401621 /nfs/dbraw/zinc/40/16/21/765401621.db2.gz UCMFFAJTJJZOBT-UHFFFAOYSA-N 0 0 186.258 1.858 10 30 ADEERN C#CCc1ccc2c(c1)CCO2 1249946217 765396962 /nfs/dbraw/zinc/39/69/62/765396962.db2.gz ODYKFUJWJJWKNN-UHFFFAOYSA-N 0 0 158.200 1.797 10 30 ADEERN C#CCc1ccncc1C 1249946021 765397018 /nfs/dbraw/zinc/39/70/18/765397018.db2.gz BJNDCCCTSDBSDN-UHFFFAOYSA-N 0 0 131.178 1.566 10 30 ADEERN C#CCc1cccnc1C 1249947193 765397084 /nfs/dbraw/zinc/39/70/84/765397084.db2.gz ALXWADXVYHCQKA-UHFFFAOYSA-N 0 0 131.178 1.566 10 30 ADEERN C#CCc1ccc(OC)cc1OC 1249946358 765397101 /nfs/dbraw/zinc/39/71/01/765397101.db2.gz WWBLEBBRIAFILE-UHFFFAOYSA-N 0 0 176.215 1.880 10 30 ADEERN C#CCc1ccc(S(C)(=O)=O)cc1 1249946397 765397303 /nfs/dbraw/zinc/39/73/03/765397303.db2.gz ZKHFSKSRQNWQNC-UHFFFAOYSA-N 0 0 194.255 1.266 10 30 ADEERN C#CCc1cnccc1C 1249946399 765397411 /nfs/dbraw/zinc/39/74/11/765397411.db2.gz ZMBYXMPHBFZYJR-UHFFFAOYSA-N 0 0 131.178 1.566 10 30 ADEERN C#CCc1cc(C(F)(F)F)nn1C 1249946074 765397517 /nfs/dbraw/zinc/39/75/17/765397517.db2.gz GBCSATHNFYSITK-UHFFFAOYSA-N 0 0 188.152 1.615 10 30 ADEERN C#CCc1cncc(OC)c1 1249946263 765397637 /nfs/dbraw/zinc/39/76/37/765397637.db2.gz QWHAYGOBLDURPM-UHFFFAOYSA-N 0 0 147.177 1.266 10 30 ADEERN C#CCc1cnc(OC)s1 1249947242 765397697 /nfs/dbraw/zinc/39/76/97/765397697.db2.gz AWEXSTWAIUVCKO-UHFFFAOYSA-N 0 0 153.206 1.327 10 30 ADEERN C#CCc1cccc(NC(C)=O)c1 1249946025 765397845 /nfs/dbraw/zinc/39/78/45/765397845.db2.gz BQYLKGCYLKMFDP-UHFFFAOYSA-N 0 0 173.215 1.821 10 30 ADEERN C#CCc1ccc(C)cc1O 1249947387 765397984 /nfs/dbraw/zinc/39/79/84/765397984.db2.gz FJCHUDOCLOOHHQ-UHFFFAOYSA-N 0 0 146.189 1.876 10 30 ADEERN C#CCc1ccccc1N(C)C 1249947450 765397997 /nfs/dbraw/zinc/39/79/97/765397997.db2.gz HBOKTIMXQFZTBK-UHFFFAOYSA-N 0 0 159.232 1.928 10 30 ADEERN C#CCc1cncc(C)c1 1249946340 765398092 /nfs/dbraw/zinc/39/80/92/765398092.db2.gz VSZBLAXISAEDDW-UHFFFAOYSA-N 0 0 131.178 1.566 10 30 ADEERN C#CCc1ccc(O)cc1F 1249947361 765398141 /nfs/dbraw/zinc/39/81/41/765398141.db2.gz CWOGFBVGOUOYEL-UHFFFAOYSA-N 0 0 150.152 1.707 10 30 ADEERN C#CCc1ccc(O)c(F)c1 1249946050 765398246 /nfs/dbraw/zinc/39/82/46/765398246.db2.gz DMAPGAJBZVVVPM-UHFFFAOYSA-N 0 0 150.152 1.707 10 30 ADEERN C#CCc1ccc2[nH]cnc2c1 1249947403 765398449 /nfs/dbraw/zinc/39/84/49/765398449.db2.gz GJAQUGFJSOUSBD-UHFFFAOYSA-N 0 0 156.188 1.739 10 30 ADEERN C#CCc1cncc(F)c1 1249946311 765398460 /nfs/dbraw/zinc/39/84/60/765398460.db2.gz UTKCCUUTEKNYBZ-UHFFFAOYSA-N 0 0 135.141 1.396 10 30 ADEERN C#CCc1ccnn1CC 1249947391 765398506 /nfs/dbraw/zinc/39/85/06/765398506.db2.gz FPRBSUDDKMGJDA-UHFFFAOYSA-N 0 0 134.182 1.079 10 30 ADEERN C#CCc1cccc(N(C)C)c1 1249946171 765398547 /nfs/dbraw/zinc/39/85/47/765398547.db2.gz LXGPSFPYDVRPMX-UHFFFAOYSA-N 0 0 159.232 1.928 10 30 ADEERN C#CCc1cnn(CC)c1 1249946244 765398730 /nfs/dbraw/zinc/39/87/30/765398730.db2.gz PNMQILSJSRCSOA-UHFFFAOYSA-N 0 0 134.182 1.079 10 30 ADEERN C#CCc1cccnc1OC 1249946334 765398778 /nfs/dbraw/zinc/39/87/78/765398778.db2.gz VLQLCPHCACVUOJ-UHFFFAOYSA-N 0 0 147.177 1.266 10 30 ADEERN C#CCc1cc(F)ccc1O 1249946102 765398812 /nfs/dbraw/zinc/39/88/12/765398812.db2.gz HXQVOMCZCARNQS-UHFFFAOYSA-N 0 0 150.152 1.707 10 30 ADEERN C#CCc1cccnc1N1CCCC1 1249947500 765399058 /nfs/dbraw/zinc/39/90/58/765399058.db2.gz HRLIOLXDMXFGTM-UHFFFAOYSA-N 0 0 186.258 1.858 10 30 ADEERN C#CCc1ncccc1F 1249947577 765399064 /nfs/dbraw/zinc/39/90/64/765399064.db2.gz JAMMWGHALMQWLU-UHFFFAOYSA-N 0 0 135.141 1.396 10 30 ADEERN C#CCc1ccc(C(=O)N(C)C)cc1 1249946286 765399083 /nfs/dbraw/zinc/39/90/83/765399083.db2.gz SJVXYMOLISTXCK-UHFFFAOYSA-N 0 0 187.242 1.564 10 30 ADEERN C#CCc1cccc(S(C)(=O)=O)c1 1249946381 765399098 /nfs/dbraw/zinc/39/90/98/765399098.db2.gz YNDFKNBPRFKHDG-UHFFFAOYSA-N 0 0 194.255 1.266 10 30 ADEERN C#CCc1ccccc1S(C)(=O)=O 1249946243 765399396 /nfs/dbraw/zinc/39/93/96/765399396.db2.gz PLMJGEOYTTUQFC-UHFFFAOYSA-N 0 0 194.255 1.266 10 30 ADEERN C#CCc1ccncc1F 1249948416 765399909 /nfs/dbraw/zinc/39/99/09/765399909.db2.gz YCEOPDFYOSRING-UHFFFAOYSA-N 0 0 135.141 1.396 10 30 ADEERN C#CCc1cnn(CC(C)C)c1 1249948007 765400321 /nfs/dbraw/zinc/40/03/21/765400321.db2.gz PCLKMRADFRRUNO-UHFFFAOYSA-N 0 0 162.236 1.715 10 30 ADEERN C#CCc1cncs1 1249948374 765400395 /nfs/dbraw/zinc/40/03/95/765400395.db2.gz VPADOIYLORQUGQ-UHFFFAOYSA-N 0 0 123.180 1.319 10 30 ADEERN C#CCc1cccc2c[nH]nc12 1249947722 765401876 /nfs/dbraw/zinc/40/18/76/765401876.db2.gz LRNFHJWVNBGFNY-UHFFFAOYSA-N 0 0 156.188 1.739 10 30 ADEERN C#CCc1c(C)noc1C 1249948422 765401946 /nfs/dbraw/zinc/40/19/46/765401946.db2.gz YIOWAACGESEXCH-UHFFFAOYSA-N 0 0 135.166 1.467 10 30 ADEERN C#CCc1cccc2c1OCC2 1249947960 765402140 /nfs/dbraw/zinc/40/21/40/765402140.db2.gz MRASGKMFOKJEHA-UHFFFAOYSA-N 0 0 158.200 1.797 10 30 ADEERN C#CCc1ccc(N(C)C)nc1 1249947676 765402234 /nfs/dbraw/zinc/40/22/34/765402234.db2.gz LKDYONXFKHKJHG-UHFFFAOYSA-N 0 0 160.220 1.323 10 30 ADEERN C#CCc1cccc(C#C)c1 1249948421 765402439 /nfs/dbraw/zinc/40/24/39/765402439.db2.gz YHYIFDNPNJBKSS-UHFFFAOYSA-N 0 0 140.185 1.844 10 30 ADEERN C#CCc1ccc(OC)c(O)c1 1249947747 765403026 /nfs/dbraw/zinc/40/30/26/765403026.db2.gz LZIKUYHHNOANNR-UHFFFAOYSA-N 0 0 162.188 1.577 10 30 ADEERN C#CCc1ccc(F)c(C#N)c1 1249948442 765403301 /nfs/dbraw/zinc/40/33/01/765403301.db2.gz ZFBCXFQXDXYBKO-UHFFFAOYSA-N 0 0 159.163 1.873 10 30 ADEERN C#CCc1ccc(C(=O)OC)c(C)c1 1249949167 765403804 /nfs/dbraw/zinc/40/38/04/765403804.db2.gz DTKCWCZZKUIRJS-UHFFFAOYSA-N 0 0 188.226 1.957 10 30 ADEERN C#CCc1cc(OC)ncc1OC 1249949109 765404221 /nfs/dbraw/zinc/40/42/21/765404221.db2.gz BCZIKPFLKVULIS-UHFFFAOYSA-N 0 0 177.203 1.275 10 30 ADEERN C#CCc1ccoc1C 1249949293 765404247 /nfs/dbraw/zinc/40/42/47/765404247.db2.gz HALCHMBRRBMPMD-UHFFFAOYSA-N 0 0 120.151 1.764 10 30 ADEERN C#CCc1cnc(OC)c(C)c1 1249949210 765404586 /nfs/dbraw/zinc/40/45/86/765404586.db2.gz GRIQYKRYMVSWKW-UHFFFAOYSA-N 0 0 161.204 1.574 10 30 ADEERN C#CCc1ccncc1Cl 1249949107 765404735 /nfs/dbraw/zinc/40/47/35/765404735.db2.gz BALWOLAUPICTEH-UHFFFAOYSA-N 0 0 151.596 1.911 10 30 ADEERN C#CCc1ccc(O)cc1OC 1249949572 765404799 /nfs/dbraw/zinc/40/47/99/765404799.db2.gz LIABBBJRUOVSNE-UHFFFAOYSA-N 0 0 162.188 1.577 10 30 ADEERN C#CCc1cnn(C(C)C)c1 1249949105 765405537 /nfs/dbraw/zinc/40/55/37/765405537.db2.gz AYJYMGKEZCXKOE-UHFFFAOYSA-N 0 0 148.209 1.640 10 30 ADEERN C#CCc1ccnn1C(C)C 1249949603 765405757 /nfs/dbraw/zinc/40/57/57/765405757.db2.gz LYCOQJFUJHLPSR-UHFFFAOYSA-N 0 0 148.209 1.640 10 30 ADEERN C#CCc1ccc(C#C)cc1 1249949349 765405768 /nfs/dbraw/zinc/40/57/68/765405768.db2.gz IKSWCGCRWDZEJP-UHFFFAOYSA-N 0 0 140.185 1.844 10 30 ADEERN C#CCc1cnn(C(C)(C)C)c1 1249949154 765405905 /nfs/dbraw/zinc/40/59/05/765405905.db2.gz DNUAIXDTHADOFO-UHFFFAOYSA-N 0 0 162.236 1.814 10 30 ADEERN C#CCc1cccc(OC)n1 1249949838 765407969 /nfs/dbraw/zinc/40/79/69/765407969.db2.gz TVUGAZMBBOUJMG-UHFFFAOYSA-N 0 0 147.177 1.266 10 30 ADEERN C#CCc1ccc(C)cn1 1249949893 765408122 /nfs/dbraw/zinc/40/81/22/765408122.db2.gz WGOBIXCRZJYLKO-UHFFFAOYSA-N 0 0 131.178 1.566 10 30 ADEERN C#CCc1cccc2c1OCCO2 1249949856 765408211 /nfs/dbraw/zinc/40/82/11/765408211.db2.gz USIRHPTUHLVKTR-UHFFFAOYSA-N 0 0 174.199 1.634 10 30 ADEERN C#CCc1cc(C)nc(OC)c1 1249949955 765408379 /nfs/dbraw/zinc/40/83/79/765408379.db2.gz XZUJVNBYUQYBJF-UHFFFAOYSA-N 0 0 161.204 1.574 10 30 ADEERN C#CCc1cc(F)cc(F)c1O 1249949925 765408734 /nfs/dbraw/zinc/40/87/34/765408734.db2.gz XCTQQRZJPRHDEZ-UHFFFAOYSA-N 0 0 168.142 1.846 10 30 ADEERN C#CCc1ccc(C)c(O)c1 1249949760 765409415 /nfs/dbraw/zinc/40/94/15/765409415.db2.gz PCRTWLHQXSZBKA-UHFFFAOYSA-N 0 0 146.189 1.876 10 30 ADEERN C#CCc1cccc(F)c1O 1249949834 765409591 /nfs/dbraw/zinc/40/95/91/765409591.db2.gz STGPLFLUFXQLQA-UHFFFAOYSA-N 0 0 150.152 1.707 10 30 ADEERN C#CCc1cnn2ccccc12 1249949868 765409607 /nfs/dbraw/zinc/40/96/07/765409607.db2.gz VOWQONUQHGAIGE-UHFFFAOYSA-N 0 0 156.188 1.510 10 30 ADEERN C#CCc1cnoc1C 1249949816 765410572 /nfs/dbraw/zinc/41/05/72/765410572.db2.gz RYUFEVXMLRKZLI-UHFFFAOYSA-N 0 0 121.139 1.159 10 30 ADEERN C#CCc1ccccc1C#N 1249949824 765410763 /nfs/dbraw/zinc/41/07/63/765410763.db2.gz SEYKZGGIJGYHEW-UHFFFAOYSA-N 0 0 141.173 1.734 10 30 ADEERN C=CCc1ncccc1F 1249953817 765412038 /nfs/dbraw/zinc/41/20/38/765412038.db2.gz LYGWEVKEJUJERA-UHFFFAOYSA-N 0 0 137.157 1.949 10 30 ADEERN C=CCc1cnc(N(C)C)nc1 1249954298 765417871 /nfs/dbraw/zinc/41/78/71/765417871.db2.gz YMIVIFODLQSGDV-UHFFFAOYSA-N 0 0 163.224 1.271 10 30 ADEERN C=CCc1ccc(F)cn1 1249954137 765417979 /nfs/dbraw/zinc/41/79/79/765417979.db2.gz UEXREARTPIVKLO-UHFFFAOYSA-N 0 0 137.157 1.949 10 30 ADEERN C=CCc1cnc2c(cnn2C)c1 1249956703 765422585 /nfs/dbraw/zinc/42/25/85/765422585.db2.gz SGKDRRPCBWLTQS-UHFFFAOYSA-N 0 0 173.219 1.697 10 30 ADEERN COc1cc(CCC#N)ccn1 1250054971 766897088 /nfs/dbraw/zinc/89/70/88/766897088.db2.gz ZADVAWQNLWUFPQ-UHFFFAOYSA-N 0 0 162.192 1.546 10 30 ADEERN N#CCCc1cnn(C(F)(F)F)c1 1250056301 766897184 /nfs/dbraw/zinc/89/71/84/766897184.db2.gz OQQPIVQZCIQIEZ-UHFFFAOYSA-N 0 0 189.140 1.816 10 30 ADEERN COc1cc(CCC#N)c(OC)cn1 1250056130 766897326 /nfs/dbraw/zinc/89/73/26/766897326.db2.gz BECJHWCYUOHROO-UHFFFAOYSA-N 0 0 192.218 1.555 10 30 ADEERN COc1ncc(CCC#N)cc1C 1250056198 766897585 /nfs/dbraw/zinc/89/75/85/766897585.db2.gz FNXAVSHORGUVCU-UHFFFAOYSA-N 0 0 176.219 1.855 10 30 ADEERN CC(C)n1cc(CCC#N)cn1 1250056125 766898137 /nfs/dbraw/zinc/89/81/37/766898137.db2.gz BBQYCFGIPPFEFV-UHFFFAOYSA-N 0 0 163.224 1.920 10 30 ADEERN COc1cc(CCC#N)cc(C)n1 1250056589 766898728 /nfs/dbraw/zinc/89/87/28/766898728.db2.gz YSZIXNJYUUHFSE-UHFFFAOYSA-N 0 0 176.219 1.855 10 30 ADEERN C=C(C)Cc1cnc(C)nc1 1250241452 767003831 /nfs/dbraw/zinc/00/38/31/767003831.db2.gz QWLUPPAAAHSLGZ-UHFFFAOYSA-N 0 0 148.209 1.904 10 30 ADEERN C=C(C)Cc1cnc(N(C)C)nc1 1250241516 767006337 /nfs/dbraw/zinc/00/63/37/767006337.db2.gz UBZSCFCUNSSSQT-UHFFFAOYSA-N 0 0 177.251 1.661 10 30 ADEERN C=C(C)Cc1ccnnc1 1250244320 767010786 /nfs/dbraw/zinc/01/07/86/767010786.db2.gz SXZYEPPOKZYPNP-UHFFFAOYSA-N 0 0 134.182 1.595 10 30 ADEERN C=C1CN(C(=O)N[C@@H](C)C2(C)CC2)C1 1251400515 767081111 /nfs/dbraw/zinc/08/11/11/767081111.db2.gz MAXHHCSSLIMAND-VIFPVBQESA-N 0 0 194.278 1.756 10 30 ADEERN C=C1CN(C(=O)N[C@H](C)C2(C)CC2)C1 1251400514 767083508 /nfs/dbraw/zinc/08/35/08/767083508.db2.gz MAXHHCSSLIMAND-SECBINFHSA-N 0 0 194.278 1.756 10 30 ADEERN C=CCONC(=O)NCCCCC#N 1251131097 767083985 /nfs/dbraw/zinc/08/39/85/767083985.db2.gz ZVSGPBBELFNNFN-UHFFFAOYSA-N 0 0 197.238 1.097 10 30 ADEERN C=C1CN(C(=O)N[C@@H]2C=CCC2)C1 1252777082 767194876 /nfs/dbraw/zinc/19/48/76/767194876.db2.gz DKNRSODIKZZBPC-SECBINFHSA-N 0 0 178.235 1.286 10 30 ADEERN C=C1CN(C(=O)N[C@H]2C=CCC2)C1 1252777085 767195698 /nfs/dbraw/zinc/19/56/98/767195698.db2.gz DKNRSODIKZZBPC-VIFPVBQESA-N 0 0 178.235 1.286 10 30 ADEERN Cc1nnc(Cc2cccc(C#N)c2)o1 1253416125 767210694 /nfs/dbraw/zinc/21/06/94/767210694.db2.gz SEAYGPYBZBVIRY-UHFFFAOYSA-N 0 0 199.213 1.841 10 30 ADEERN C=C[C@@H](O)CNc1ccccc1F 1253564312 767218154 /nfs/dbraw/zinc/21/81/54/767218154.db2.gz CYPIFWZWVACMEX-MRVPVSSYSA-N 0 0 181.210 1.785 10 30 ADEERN C=C[C@@H](O)CNc1ccc(F)cc1 1253564636 767218365 /nfs/dbraw/zinc/21/83/65/767218365.db2.gz GZLRAVDZHPKFSE-SNVBAGLBSA-N 0 0 181.210 1.785 10 30 ADEERN C=C[C@H](O)CNc1ccccc1F 1253564315 767218763 /nfs/dbraw/zinc/21/87/63/767218763.db2.gz CYPIFWZWVACMEX-QMMMGPOBSA-N 0 0 181.210 1.785 10 30 ADEERN C=C[C@H](O)CNc1ccc(F)cc1 1253564633 767219067 /nfs/dbraw/zinc/21/90/67/767219067.db2.gz GZLRAVDZHPKFSE-JTQLQIEISA-N 0 0 181.210 1.785 10 30 ADEERN C=C[C@@H](O)CNc1cccc(F)c1 1253565114 767221707 /nfs/dbraw/zinc/22/17/07/767221707.db2.gz LGHXTCQLFFRSTR-SNVBAGLBSA-N 0 0 181.210 1.785 10 30 ADEERN C=C[C@H](O)CNc1cccc(F)c1 1253565112 767223096 /nfs/dbraw/zinc/22/30/96/767223096.db2.gz LGHXTCQLFFRSTR-JTQLQIEISA-N 0 0 181.210 1.785 10 30 ADEERN C=C[C@H](O)CN(C)CC(F)(F)F 1253566514 767223905 /nfs/dbraw/zinc/22/39/05/767223905.db2.gz BXVQCVRZOAOKMR-LURJTMIESA-N 0 0 183.173 1.027 10 30 ADEERN C=C[C@@H](O)CN(C)CC(F)(F)F 1253566515 767226056 /nfs/dbraw/zinc/22/60/56/767226056.db2.gz BXVQCVRZOAOKMR-ZCFIWIBFSA-N 0 0 183.173 1.027 10 30 ADEERN C=C[C@@H](O)CNc1cncc(Cl)c1 1253568390 767231387 /nfs/dbraw/zinc/23/13/87/767231387.db2.gz FVXHXPOGYXCDQD-SECBINFHSA-N 0 0 198.653 1.694 10 30 ADEERN C=C[C@H](O)CNc1ccsc1 1253568341 767232387 /nfs/dbraw/zinc/23/23/87/767232387.db2.gz FEGJCLZJZHDSBK-QMMMGPOBSA-N 0 0 169.249 1.707 10 30 ADEERN C=C[C@@H](O)CN1CCCC(F)(F)C1 1253568215 767233439 /nfs/dbraw/zinc/23/34/39/767233439.db2.gz YSSJCBGRHXHHAN-MRVPVSSYSA-N 0 0 191.221 1.264 10 30 ADEERN C=C[C@@H](O)CNc1ccsc1 1253568340 767233938 /nfs/dbraw/zinc/23/39/38/767233938.db2.gz FEGJCLZJZHDSBK-MRVPVSSYSA-N 0 0 169.249 1.707 10 30 ADEERN C=C[C@H](O)CNc1cncc(Cl)c1 1253568391 767234379 /nfs/dbraw/zinc/23/43/79/767234379.db2.gz FVXHXPOGYXCDQD-VIFPVBQESA-N 0 0 198.653 1.694 10 30 ADEERN C=C[C@H](O)CN1CCCC(F)(F)C1 1253568216 767234474 /nfs/dbraw/zinc/23/44/74/767234474.db2.gz YSSJCBGRHXHHAN-QMMMGPOBSA-N 0 0 191.221 1.264 10 30 ADEERN C=C[C@@H](O)CN1Cc2ncsc2C1 1253585805 767244727 /nfs/dbraw/zinc/24/47/27/767244727.db2.gz GPNJCCIGFCKXEI-SSDOTTSWSA-N 0 0 196.275 1.006 10 30 ADEERN C=C[C@H](O)CN(C)Cc1cscn1 1253585150 767245364 /nfs/dbraw/zinc/24/53/64/767245364.db2.gz VRBAKSHXYHLQNO-VIFPVBQESA-N 0 0 198.291 1.122 10 30 ADEERN C=C[C@@H](O)CN(C)Cc1cscn1 1253585149 767245638 /nfs/dbraw/zinc/24/56/38/767245638.db2.gz VRBAKSHXYHLQNO-SECBINFHSA-N 0 0 198.291 1.122 10 30 ADEERN C=C[C@H](O)CN1Cc2ncsc2C1 1253585808 767246115 /nfs/dbraw/zinc/24/61/15/767246115.db2.gz GPNJCCIGFCKXEI-ZETCQYMHSA-N 0 0 196.275 1.006 10 30 ADEERN C=C[C@@H](O)CN(C)Cc1nccs1 1253585703 767246724 /nfs/dbraw/zinc/24/67/24/767246724.db2.gz YZSKFJVBIHFLCT-MRVPVSSYSA-N 0 0 198.291 1.122 10 30 ADEERN C=C[C@H](O)CN(C)Cc1nccs1 1253585704 767246759 /nfs/dbraw/zinc/24/67/59/767246759.db2.gz YZSKFJVBIHFLCT-QMMMGPOBSA-N 0 0 198.291 1.122 10 30 ADEERN C=C[C@H](O)CN(CC)CC(F)(F)F 1253584712 767248234 /nfs/dbraw/zinc/24/82/34/767248234.db2.gz QPAAWLFUCUQYCH-ZETCQYMHSA-N 0 0 197.200 1.418 10 30 ADEERN C=C[C@@H](O)CN(CC)CC(F)(F)F 1253584711 767249608 /nfs/dbraw/zinc/24/96/08/767249608.db2.gz QPAAWLFUCUQYCH-SSDOTTSWSA-N 0 0 197.200 1.418 10 30 ADEERN C#Cc1ccccc1NC[C@H](O)C=C 1253592556 767253493 /nfs/dbraw/zinc/25/34/93/767253493.db2.gz RNIZUVYIFWOVQH-LLVKDONJSA-N 0 0 187.242 1.627 10 30 ADEERN C=C[C@@H](O)CN[C@H](C)C(F)(F)F 1253598406 767256423 /nfs/dbraw/zinc/25/64/23/767256423.db2.gz SPMSRLQFNYZCEA-PHDIDXHHSA-N 0 0 183.173 1.074 10 30 ADEERN C=C[C@H](O)CN[C@H](C)C(F)(F)F 1253598407 767257959 /nfs/dbraw/zinc/25/79/59/767257959.db2.gz SPMSRLQFNYZCEA-RITPCOANSA-N 0 0 183.173 1.074 10 30 ADEERN C=C[C@H](O)CN[C@H]1CCCC1(F)F 1253606079 767262554 /nfs/dbraw/zinc/26/25/54/767262554.db2.gz ZBJJMNQRNWNOLC-YUMQZZPRSA-N 0 0 191.221 1.311 10 30 ADEERN C=C[C@H](O)CN[C@@H]1CCCC1(F)F 1253606077 767263627 /nfs/dbraw/zinc/26/36/27/767263627.db2.gz 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1253794177 767279266 /nfs/dbraw/zinc/27/92/66/767279266.db2.gz LBIVCHJDRCLMLL-UHFFFAOYSA-N 0 0 187.242 1.369 10 30 ADEERN C=C(C)[C@]1(O)CC=C(C)C(=O)C1 197477928 560044496 /nfs/dbraw/zinc/04/44/96/560044496.db2.gz FTZJTMSBSVYHJL-JTQLQIEISA-N 0 0 166.220 1.603 10 30 biogenic ADEERN CC1(C)[C@@H]2C[C@H]1C(CO)=CC2=O 95099147 560062638 /nfs/dbraw/zinc/06/26/38/560062638.db2.gz ASMNARPOFDJRQZ-JGVFFNPUSA-N 0 0 166.220 1.150 10 30 biogenic,in-vitro ADEERN CC1(C)[C@@H]2C[C@H]1C(=O)C=C2CO 95099148 560062646 /nfs/dbraw/zinc/06/26/46/560062646.db2.gz ASMNARPOFDJRQZ-SFYZADRCSA-N 0 0 166.220 1.150 10 30 biogenic,in-vitro ADEERN COc1cc(CCC=O)cc(O)c1O 85648358 560066970 /nfs/dbraw/zinc/06/69/70/560066970.db2.gz ILKRAECJLSFVDF-UHFFFAOYSA-N 0 0 196.202 1.238 10 30 biogenic,in-vitro ADEERN C=C1[C@H]2CC[C@H]([C@@H]2O)C1(C)C 85546690 560070616 /nfs/dbraw/zinc/07/06/16/560070616.db2.gz KWDIOXFYRVLXFK-IWSPIJDZSA-N 0 0 152.237 1.970 10 30 biogenic,in-vitro ADEERN CCC=CCC1=C(C)[C@@H](O)CC1=O 39204676 560081740 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1169084799 /nfs/dbraw/zinc/08/47/99/1169084799.db2.gz NIUQWMRVGIXTKZ-UHFFFAOYSA-N 0 0 185.190 1.025 10 30 ADEERN C=CCOC(=O)NC1CC=CC1 38995825 1169084808 /nfs/dbraw/zinc/08/48/08/1169084808.db2.gz HHQBKAUYFSABHE-UHFFFAOYSA-N 0 0 167.208 1.617 10 30 ADEERN COC(=O)N[C@H](C#N)c1ccccc1 40362195 1169085571 /nfs/dbraw/zinc/08/55/71/1169085571.db2.gz DTSMVDDHGKYHKJ-SECBINFHSA-N 0 0 190.202 1.607 10 30 ADEERN CCCNC(=O)NC(C#N)(CC)CC 40362124 1169085752 /nfs/dbraw/zinc/08/57/52/1169085752.db2.gz WHCFISKCWZLJIV-UHFFFAOYSA-N 0 0 197.282 1.778 10 30 ADEERN CCNC(=O)NC(C#N)(CC)CC 40362147 1169086049 /nfs/dbraw/zinc/08/60/49/1169086049.db2.gz IWJXDSCLCZOHHW-UHFFFAOYSA-N 0 0 183.255 1.388 10 30 ADEERN C#C[C@@H](CCC)OC 39342225 1169086229 /nfs/dbraw/zinc/08/62/29/1169086229.db2.gz PAVNLHZBSGINSU-ZETCQYMHSA-N 0 0 112.172 1.435 10 30 ADEERN CCNC(=O)NC1(C#N)CCCCC1 40361547 1169086316 /nfs/dbraw/zinc/08/63/16/1169086316.db2.gz RDAKMBUTRGXLPR-UHFFFAOYSA-N 0 0 195.266 1.532 10 30 ADEERN C=CCOC1CCN(C(C)=O)CC1 39340848 1169086675 /nfs/dbraw/zinc/08/66/75/1169086675.db2.gz GZBTVDJNJZXAAU-UHFFFAOYSA-N 0 0 183.251 1.200 10 30 ADEERN CC[C@H](C#N)NC(=O)OCC(C)C 40360947 1169086802 /nfs/dbraw/zinc/08/68/02/1169086802.db2.gz LPNFFYFJHUSDKY-MRVPVSSYSA-N 0 0 184.239 1.671 10 30 ADEERN CCCCNC(=O)N[C@@H](C#N)CC 40361115 1169086855 /nfs/dbraw/zinc/08/68/55/1169086855.db2.gz XEZJZPGZCJIHGT-MRVPVSSYSA-N 0 0 183.255 1.388 10 30 ADEERN C=CCO[C@@H]1CCCCC1=O 39604085 1169086878 /nfs/dbraw/zinc/08/68/78/1169086878.db2.gz BOWJVRZZAPONFH-SECBINFHSA-N 0 0 154.209 1.701 10 30 ADEERN CCCCNC(=O)NC(C)(C)C#N 40349703 1169086899 /nfs/dbraw/zinc/08/68/99/1169086899.db2.gz ZJPLMFYLGUPNPJ-UHFFFAOYSA-N 0 0 183.255 1.388 10 30 ADEERN CCCCNC(=O)N[C@@](C)(C#N)CC 40361997 1169086940 /nfs/dbraw/zinc/08/69/40/1169086940.db2.gz NCSJBSAQQBPGKW-SNVBAGLBSA-N 0 0 197.282 1.778 10 30 ADEERN CCCCNC(=O)N[C@H](C#N)CC 40361113 1169087009 /nfs/dbraw/zinc/08/70/09/1169087009.db2.gz XEZJZPGZCJIHGT-QMMMGPOBSA-N 0 0 183.255 1.388 10 30 ADEERN CC[C@@H](C#N)NC(=O)OCC(C)C 40360945 1169087029 /nfs/dbraw/zinc/08/70/29/1169087029.db2.gz LPNFFYFJHUSDKY-QMMMGPOBSA-N 0 0 184.239 1.671 10 30 ADEERN CC[C@](C)(C#N)NC(=O)NC(C)(C)C 40362003 1169087092 /nfs/dbraw/zinc/08/70/92/1169087092.db2.gz JEVVALJWQMSOSV-SNVBAGLBSA-N 0 0 197.282 1.776 10 30 ADEERN COC(=O)N[C@@H](C#N)c1ccccc1 40362193 1169087156 /nfs/dbraw/zinc/08/71/56/1169087156.db2.gz DTSMVDDHGKYHKJ-VIFPVBQESA-N 0 0 190.202 1.607 10 30 ADEERN C=CCCC(=O)N(C)C 39593653 1169087222 /nfs/dbraw/zinc/08/72/22/1169087222.db2.gz VBIUZQGXHXBXHR-UHFFFAOYSA-N 0 0 127.187 1.041 10 30 ADEERN CCCNC(=O)N[C@](C)(C#N)CC 40361991 1169087244 /nfs/dbraw/zinc/08/72/44/1169087244.db2.gz RAKZWCOTKUDNGG-VIFPVBQESA-N 0 0 183.255 1.388 10 30 ADEERN C#C[C@H](CCC)OC 39342223 1169087308 /nfs/dbraw/zinc/08/73/08/1169087308.db2.gz PAVNLHZBSGINSU-SSDOTTSWSA-N 0 0 112.172 1.435 10 30 ADEERN CCC(C#N)(CC)NC(=O)OC 40362060 1169087526 /nfs/dbraw/zinc/08/75/26/1169087526.db2.gz WNLAMZHHBIENRG-UHFFFAOYSA-N 0 0 170.212 1.425 10 30 ADEERN CCCCNC(=O)N[C@](C)(C#N)CC 40361995 1169087606 /nfs/dbraw/zinc/08/76/06/1169087606.db2.gz NCSJBSAQQBPGKW-JTQLQIEISA-N 0 0 197.282 1.778 10 30 ADEERN CC(C)COC(=O)NC(C)(C)C#N 40349686 1169087638 /nfs/dbraw/zinc/08/76/38/1169087638.db2.gz XFMPXGQWFHWVAC-UHFFFAOYSA-N 0 0 184.239 1.671 10 30 ADEERN C=CCO[C@H]1CCCCC1=O 39604087 1169087814 /nfs/dbraw/zinc/08/78/14/1169087814.db2.gz BOWJVRZZAPONFH-VIFPVBQESA-N 0 0 154.209 1.701 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)NC(C)(C)C 40362001 1169087914 /nfs/dbraw/zinc/08/79/14/1169087914.db2.gz JEVVALJWQMSOSV-JTQLQIEISA-N 0 0 197.282 1.776 10 30 ADEERN CCC(C#N)(CC)NC(=O)NC(C)C 40362117 1169087957 /nfs/dbraw/zinc/08/79/57/1169087957.db2.gz ISGIFTXINGYPQD-UHFFFAOYSA-N 0 0 197.282 1.776 10 30 ADEERN CCCNC(=O)N[C@@](C)(C#N)CC 40361993 1169087972 /nfs/dbraw/zinc/08/79/72/1169087972.db2.gz RAKZWCOTKUDNGG-SECBINFHSA-N 0 0 183.255 1.388 10 30 ADEERN CC(C)COC(=O)N[C@@H](C)C#N 40360891 1169088113 /nfs/dbraw/zinc/08/81/13/1169088113.db2.gz NWMQDSKVQHMGSU-ZETCQYMHSA-N 0 0 170.212 1.281 10 30 ADEERN CC(C)COC(=O)N[C@H](C)C#N 40360893 1169088480 /nfs/dbraw/zinc/08/84/80/1169088480.db2.gz NWMQDSKVQHMGSU-SSDOTTSWSA-N 0 0 170.212 1.281 10 30 ADEERN Cc1cc(C#N)ccc1-n1cc(N)cn1 40516374 1169088980 /nfs/dbraw/zinc/08/89/80/1169088980.db2.gz BRWIPQYOSCIFJK-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN C=CCSCC(C)=O 41364250 1169089008 /nfs/dbraw/zinc/08/90/08/1169089008.db2.gz DKTGCNYUFLGDPK-UHFFFAOYSA-N 0 0 130.212 1.495 10 30 ADEERN C=CCn1cnnc1SCCC 41338410 1169089334 /nfs/dbraw/zinc/08/93/34/1169089334.db2.gz GJZBEEJODKKQED-UHFFFAOYSA-N 0 0 183.280 1.966 10 30 ADEERN C=CCn1cnnc1SCC(C)=O 41338424 1169089540 /nfs/dbraw/zinc/08/95/40/1169089540.db2.gz DWNDNTGJHYLTIR-UHFFFAOYSA-N 0 0 197.263 1.145 10 30 ADEERN C#CCNc1cc(C)nc(C(C)C)n1 48106574 1169090892 /nfs/dbraw/zinc/09/08/92/1169090892.db2.gz NIRVWZKWBUVADW-UHFFFAOYSA-N 0 0 189.262 1.954 10 30 ADEERN CC(=O)[C@@H](C)Oc1ccccc1C#N 47874133 1169090994 /nfs/dbraw/zinc/09/09/94/1169090994.db2.gz UYGLJERTFXROIE-SECBINFHSA-N 0 0 189.214 1.915 10 30 ADEERN Cc1ccc(CN(C)[C@H](C)C#N)o1 47916601 1169091410 /nfs/dbraw/zinc/09/14/10/1169091410.db2.gz NHXANMDTDKZMPJ-MRVPVSSYSA-N 0 0 178.235 1.932 10 30 ADEERN CC(=O)[C@@H](C)Oc1cccc(C#N)c1 47820758 1169091502 /nfs/dbraw/zinc/09/15/02/1169091502.db2.gz OCTHGKSWAHAGKX-SECBINFHSA-N 0 0 189.214 1.915 10 30 ADEERN CC(=O)[C@H](C)Oc1ccccc1C#N 47874132 1169091572 /nfs/dbraw/zinc/09/15/72/1169091572.db2.gz UYGLJERTFXROIE-VIFPVBQESA-N 0 0 189.214 1.915 10 30 ADEERN Cc1ccc(CN(C)[C@@H](C)C#N)o1 47916599 1169091585 /nfs/dbraw/zinc/09/15/85/1169091585.db2.gz NHXANMDTDKZMPJ-QMMMGPOBSA-N 0 0 178.235 1.932 10 30 ADEERN CC(=O)[C@H](C)Oc1cccc(C#N)c1 47820754 1169091680 /nfs/dbraw/zinc/09/16/80/1169091680.db2.gz OCTHGKSWAHAGKX-VIFPVBQESA-N 0 0 189.214 1.915 10 30 ADEERN CC[C@H](CC#N)NC(=O)NC1CC1 54457216 1169093960 /nfs/dbraw/zinc/09/39/60/1169093960.db2.gz MONZBQVZXWLENQ-SSDOTTSWSA-N 0 0 181.239 1.140 10 30 ADEERN CC[C@H](CC#N)NC(=O)NC(C)(C)C 54178263 1169094225 /nfs/dbraw/zinc/09/42/25/1169094225.db2.gz NUIBXRFJIUUHPP-MRVPVSSYSA-N 0 0 197.282 1.776 10 30 ADEERN C=CCNCc1csc(CC)n1 54918085 1169094412 /nfs/dbraw/zinc/09/44/12/1169094412.db2.gz DNUBHWVQTNGLLF-UHFFFAOYSA-N 0 0 182.292 1.981 10 30 ADEERN CC[C@@H](CC#N)NC(=O)NC1CC1 54457215 1169094458 /nfs/dbraw/zinc/09/44/58/1169094458.db2.gz MONZBQVZXWLENQ-ZETCQYMHSA-N 0 0 181.239 1.140 10 30 ADEERN CC[C@@H](CC#N)NCc1ccncn1 54789952 1169095480 /nfs/dbraw/zinc/09/54/80/1169095480.db2.gz WFQDHUDISBGYIO-VIFPVBQESA-N 0 0 190.250 1.258 10 30 ADEERN CCN(CCC#N)c1ncccc1F 54700388 1169095542 /nfs/dbraw/zinc/09/55/42/1169095542.db2.gz DABDUULXUWUKIN-UHFFFAOYSA-N 0 0 193.225 1.961 10 30 ADEERN CCCNC(=O)N[C@@H](CC)CC#N 54178253 1169096044 /nfs/dbraw/zinc/09/60/44/1169096044.db2.gz ULIFWMXQLHSLDS-QMMMGPOBSA-N 0 0 183.255 1.388 10 30 ADEERN CC(C)COC(=O)NCCCC#N 54138188 1169096306 /nfs/dbraw/zinc/09/63/06/1169096306.db2.gz DQSYBGPRWWCOKI-UHFFFAOYSA-N 0 0 184.239 1.672 10 30 ADEERN CC[C@H](CC#N)NCc1ccncn1 54789953 1169096491 /nfs/dbraw/zinc/09/64/91/1169096491.db2.gz WFQDHUDISBGYIO-SECBINFHSA-N 0 0 190.250 1.258 10 30 ADEERN CCCNC(=O)N[C@H](CC)CC#N 54178255 1169096689 /nfs/dbraw/zinc/09/66/89/1169096689.db2.gz ULIFWMXQLHSLDS-MRVPVSSYSA-N 0 0 183.255 1.388 10 30 ADEERN CCC(C#N)(CC)NC(=O)NC1CC1 54457179 1169097417 /nfs/dbraw/zinc/09/74/17/1169097417.db2.gz ITSXOKNSCCHJTJ-UHFFFAOYSA-N 0 0 195.266 1.530 10 30 ADEERN CCCN(CC)c1nccnc1C#N 54379186 1169097562 /nfs/dbraw/zinc/09/75/62/1169097562.db2.gz KQMZOXXZFWFTPI-UHFFFAOYSA-N 0 0 190.250 1.585 10 30 ADEERN C=CCNC(=O)NCC(F)(F)F 59942308 1169097874 /nfs/dbraw/zinc/09/78/74/1169097874.db2.gz OGEMSGGFBJCJCF-UHFFFAOYSA-N 0 0 182.145 1.034 10 30 ADEERN C=CCNC(=O)OCC=C 60057236 1169098977 /nfs/dbraw/zinc/09/89/77/1169098977.db2.gz RUTPEWLWINLTGU-UHFFFAOYSA-N 0 0 141.170 1.085 10 30 ADEERN CN(CC#N)CC1CCC1 61457757 1169100319 /nfs/dbraw/zinc/10/03/19/1169100319.db2.gz ACLCIAVACWMOIS-UHFFFAOYSA-N 0 0 138.214 1.242 10 30 ADEERN C=CCOC(=O)N1CCCC[C@H]1CO 70587656 1169101672 /nfs/dbraw/zinc/10/16/72/1169101672.db2.gz IZBCBRJBNUHVOP-VIFPVBQESA-N 0 0 199.250 1.156 10 30 ADEERN C=C[C@](C)(CC)C(N)=O 79276284 1169102378 /nfs/dbraw/zinc/10/23/78/1169102378.db2.gz VFYKLWCFJLTRQP-SSDOTTSWSA-N 0 0 127.187 1.074 10 30 ADEERN C#CCc1ccncc1 79713248 1169102639 /nfs/dbraw/zinc/10/26/39/1169102639.db2.gz HANMURGSLLKGPI-UHFFFAOYSA-N 0 0 117.151 1.257 10 30 ADEERN C=C[C@@](C)(CC)C(N)=O 79276286 1169104197 /nfs/dbraw/zinc/10/41/97/1169104197.db2.gz VFYKLWCFJLTRQP-ZETCQYMHSA-N 0 0 127.187 1.074 10 30 ADEERN N#Cc1cccc(O[C@@H]2CCOC2)n1 81621885 1169105392 /nfs/dbraw/zinc/10/53/92/1169105392.db2.gz NFDYAYZLQMCKRN-SECBINFHSA-N 0 0 190.202 1.121 10 30 ADEERN C=C[C@H](CC)CC(N)=O 82056473 1169106733 /nfs/dbraw/zinc/10/67/33/1169106733.db2.gz WZLTUSQLOIRJPZ-ZCFIWIBFSA-N 0 0 127.187 1.074 10 30 ADEERN COC[C@H](C)Oc1cccc(C#N)n1 81621998 1169106908 /nfs/dbraw/zinc/10/69/08/1169106908.db2.gz BTVGUTOUVSGWLA-QMMMGPOBSA-N 0 0 192.218 1.367 10 30 ADEERN N#Cc1ccc2cncnc2c1 81119550 1169106931 /nfs/dbraw/zinc/10/69/31/1169106931.db2.gz NOYGBDOUZKESFV-UHFFFAOYSA-N 0 0 155.160 1.501 10 30 ADEERN C=CCC(F)F 80541772 1169106984 /nfs/dbraw/zinc/10/69/84/1169106984.db2.gz ABCATIFGNSHDMN-UHFFFAOYSA-N 0 0 92.088 1.828 10 30 ADEERN C=CCC1CC1 81914283 1169107586 /nfs/dbraw/zinc/10/75/86/1169107586.db2.gz KFOFBFGOHWSECN-UHFFFAOYSA-N 0 0 82.146 1.973 10 30 ADEERN C=C[C@@H](CC)CC(N)=O 82056472 1169107919 /nfs/dbraw/zinc/10/79/19/1169107919.db2.gz WZLTUSQLOIRJPZ-LURJTMIESA-N 0 0 127.187 1.074 10 30 ADEERN C=CCNC(=O)c1cc(C)co1 82299358 1169110935 /nfs/dbraw/zinc/11/09/35/1169110935.db2.gz VYFMGOYQZLGTOB-UHFFFAOYSA-N 0 0 165.192 1.504 10 30 ADEERN COc1ccc(CCC#N)cc1N 83255047 1169114545 /nfs/dbraw/zinc/11/45/45/1169114545.db2.gz OAYPVIVFSDJURV-UHFFFAOYSA-N 0 0 176.219 1.734 10 30 ADEERN CN(CC#N)CCC1CC1 83926681 1169116590 /nfs/dbraw/zinc/11/65/90/1169116590.db2.gz MVWSDQYOFBWQNW-UHFFFAOYSA-N 0 0 138.214 1.242 10 30 ADEERN C=CCCC[NH+]1CC(C)(O)C1 84356372 1169116646 /nfs/dbraw/zinc/11/66/46/1169116646.db2.gz LBSDAWBHVYTTOS-UHFFFAOYSA-N 0 0 155.241 1.019 10 30 ADEERN C=CC[NH2+]Cc1scnc1C 84149099 1169117633 /nfs/dbraw/zinc/11/76/33/1169117633.db2.gz FVYRGEWJMUMSNF-UHFFFAOYSA-N 0 0 168.265 1.727 10 30 ADEERN N#C[C@H]1CCN(Cc2cccnc2)C1 84450703 1169118890 /nfs/dbraw/zinc/11/88/90/1169118890.db2.gz FYEIVKRIZMHUEU-SNVBAGLBSA-N 0 0 187.246 1.427 10 30 ADEERN C[C@@H]1CN(CC#N)C[C@@H]1C 85697459 1169118921 /nfs/dbraw/zinc/11/89/21/1169118921.db2.gz BOAWDOSUWBYNSB-OCAPTIKFSA-N 0 0 138.214 1.098 10 30 ADEERN N#C[C@H]1CCN(Cc2ccco2)C1 84444377 1169118937 /nfs/dbraw/zinc/11/89/37/1169118937.db2.gz VAODTRAKZXJKJL-SECBINFHSA-N 0 0 176.219 1.625 10 30 ADEERN C[C@H]1CN(CC#N)C[C@@H]1C 85697460 1169119038 /nfs/dbraw/zinc/11/90/38/1169119038.db2.gz BOAWDOSUWBYNSB-YUMQZZPRSA-N 0 0 138.214 1.098 10 30 ADEERN N#C[C@H]1CCN(C[C@H]2CCCO2)C1 84446396 1169119370 /nfs/dbraw/zinc/11/93/70/1169119370.db2.gz RCNRGRUKJIDOCF-NXEZZACHSA-N 0 0 180.251 1.011 10 30 ADEERN C=C(C)Cc1cccnc1N 86063237 1169119671 /nfs/dbraw/zinc/11/96/71/1169119671.db2.gz ZYGXEIKUHPSBGB-UHFFFAOYSA-N 0 0 148.209 1.782 10 30 ADEERN N#C[C@H]1CCN(C[C@@H]2CCCO2)C1 84446397 1169119715 /nfs/dbraw/zinc/11/97/15/1169119715.db2.gz RCNRGRUKJIDOCF-ZJUUUORDSA-N 0 0 180.251 1.011 10 30 ADEERN C=CCNC(=O)Nc1cccc(N)c1 84452672 1169119799 /nfs/dbraw/zinc/11/97/99/1169119799.db2.gz XTRKYAYYNGPHQS-UHFFFAOYSA-N 0 0 191.234 1.576 10 30 ADEERN N#C[C@@H]1CCN(Cc2ccccn2)C1 84450700 1169119841 /nfs/dbraw/zinc/11/98/41/1169119841.db2.gz LJKBSKDKESYIND-JTQLQIEISA-N 0 0 187.246 1.427 10 30 ADEERN C#CCNc1cccc(OC)n1 84687000 1169120009 /nfs/dbraw/zinc/12/00/09/1169120009.db2.gz ZNCNCOFSJUQMPJ-UHFFFAOYSA-N 0 0 162.192 1.135 10 30 ADEERN C[C@@H]1CN(CC#N)C[C@H]1C 85697465 1169120121 /nfs/dbraw/zinc/12/01/21/1169120121.db2.gz BOAWDOSUWBYNSB-HTQZYQBOSA-N 0 0 138.214 1.098 10 30 ADEERN N#C[C@H]1CCN(Cc2ccccn2)C1 84450698 1169120208 /nfs/dbraw/zinc/12/02/08/1169120208.db2.gz LJKBSKDKESYIND-SNVBAGLBSA-N 0 0 187.246 1.427 10 30 ADEERN N#C[C@@H]1CCN(Cc2ccncc2)C1 84450712 1169120629 /nfs/dbraw/zinc/12/06/29/1169120629.db2.gz JBTUWDNNHKACTA-NSHDSACASA-N 0 0 187.246 1.427 10 30 ADEERN N#C[C@@H]1CCN(Cc2cccnc2)C1 84450707 1169120760 /nfs/dbraw/zinc/12/07/60/1169120760.db2.gz FYEIVKRIZMHUEU-JTQLQIEISA-N 0 0 187.246 1.427 10 30 ADEERN N#C[C@@H]1CCN(Cc2ccco2)C1 84444378 1169120862 /nfs/dbraw/zinc/12/08/62/1169120862.db2.gz VAODTRAKZXJKJL-VIFPVBQESA-N 0 0 176.219 1.625 10 30 ADEERN C=C(CC)Cn1ccnc1 85070614 1169120999 /nfs/dbraw/zinc/12/09/99/1169120999.db2.gz YZADNWCVSMSKAB-UHFFFAOYSA-N 0 0 136.198 1.849 10 30 ADEERN N#C[C@H]1CCN(Cc2ccncc2)C1 84450710 1169121099 /nfs/dbraw/zinc/12/10/99/1169121099.db2.gz JBTUWDNNHKACTA-LLVKDONJSA-N 0 0 187.246 1.427 10 30 ADEERN N#Cc1cncc(-c2cccnc2N)c1 87282185 1169124452 /nfs/dbraw/zinc/12/44/52/1169124452.db2.gz JACAJBZMYFCDIN-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1cncc(-c2ccc(N)nc2)c1 87282150 1169123904 /nfs/dbraw/zinc/12/39/04/1169123904.db2.gz FVPADDMPSBXDKE-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN C[C@H](O)[C@@H](C)Oc1ccccc1C#N 87130962 1169124142 /nfs/dbraw/zinc/12/41/42/1169124142.db2.gz JMPGBKOITHVVIU-DTWKUNHWSA-N 0 0 191.230 1.706 10 30 ADEERN C[C@@H](O)[C@@H](C)Oc1ccccc1C#N 87130963 1169124360 /nfs/dbraw/zinc/12/43/60/1169124360.db2.gz JMPGBKOITHVVIU-RKDXNWHRSA-N 0 0 191.230 1.706 10 30 ADEERN OCC#Cc1ccc(Cl)s1 87336944 1169124365 /nfs/dbraw/zinc/12/43/65/1169124365.db2.gz MPGLTYSJSMJBJT-UHFFFAOYSA-N 0 0 172.636 1.745 10 30 ADEERN C[C@H](O)[C@H](C)Oc1ccccc1C#N 87130964 1169124534 /nfs/dbraw/zinc/12/45/34/1169124534.db2.gz JMPGBKOITHVVIU-IUCAKERBSA-N 0 0 191.230 1.706 10 30 ADEERN C[C@H](Oc1ccccc1C#N)[C@@H](C)O 87130965 1169124552 /nfs/dbraw/zinc/12/45/52/1169124552.db2.gz JMPGBKOITHVVIU-BDAKNGLRSA-N 0 0 191.230 1.706 10 30 ADEERN Cc1cc(NC[C@H](C)O)ccc1C#N 88123981 1169125127 /nfs/dbraw/zinc/12/51/27/1169125127.db2.gz MVGQLNGSBLPZOC-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN CC(C)OCc1ccc(C#N)nc1 90567501 1169125166 /nfs/dbraw/zinc/12/51/66/1169125166.db2.gz HQOTZMCPOPZRKP-UHFFFAOYSA-N 0 0 176.219 1.878 10 30 ADEERN C#Cc1cccc(OCCOC)c1 90556195 1169126642 /nfs/dbraw/zinc/12/66/42/1169126642.db2.gz CWIWDGOCISGEJW-UHFFFAOYSA-N 0 0 176.215 1.693 10 30 ADEERN N#Cc1nccn1CCc1ccccn1 94939835 1169126706 /nfs/dbraw/zinc/12/67/06/1169126706.db2.gz BCNWHLCZFSFLPQ-UHFFFAOYSA-N 0 0 198.229 1.392 10 30 ADEERN Cc1cc(-n2cc(N)cn2)ccc1C#N 88124539 1169126852 /nfs/dbraw/zinc/12/68/52/1169126852.db2.gz DSSZGODQXWOKRC-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN C#CCCCCCC(N)=O 90628238 1169128084 /nfs/dbraw/zinc/12/80/84/1169128084.db2.gz NBWHAWTXMITPPG-UHFFFAOYSA-N 0 0 139.198 1.055 10 30 ADEERN Cc1cc(OC2CC2)cnc1C#N 95736524 1169131199 /nfs/dbraw/zinc/13/11/99/1169131199.db2.gz FLTIFOPCRBFTGN-UHFFFAOYSA-N 0 0 174.203 1.803 10 30 ADEERN N#Cc1ccc(-c2cnc(N)nc2)cc1 96312377 1169131880 /nfs/dbraw/zinc/13/18/80/1169131880.db2.gz PBWPAMRNDLCQTO-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN C#CCSc1ncc[nH]1 96551769 1169132594 /nfs/dbraw/zinc/13/25/94/1169132594.db2.gz HRMPHFPPIULFAJ-UHFFFAOYSA-N 0 0 138.195 1.135 10 30 ADEERN N#Cc1ccccc1-c1cnc(N)nc1 96312391 1169132710 /nfs/dbraw/zinc/13/27/10/1169132710.db2.gz AMSIKXROBAGCDM-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN C=CCc1cncc(OC)c1 96867657 1169132739 /nfs/dbraw/zinc/13/27/39/1169132739.db2.gz JUEAXLWOKIPNFY-UHFFFAOYSA-N 0 0 149.193 1.819 10 30 ADEERN CCCCCCCC(=O)OCCO 1594513 673913596 /nfs/dbraw/zinc/91/35/96/673913596.db2.gz CBLFQQQLPYAQCP-UHFFFAOYSA-N 0 0 188.267 1.882 10 30 in-vitro ADEERN C#C[C@H](C)N(C)c1cc(C#N)cc(C)n1 804661398 673913924 /nfs/dbraw/zinc/91/39/24/673913924.db2.gz VUHTZVNZECIADT-JTQLQIEISA-N 0 0 199.257 1.720 10 30 ADEERN C#C[C@@H](C)N(C)c1cc(C#N)cc(C)n1 804661399 673913927 /nfs/dbraw/zinc/91/39/27/673913927.db2.gz VUHTZVNZECIADT-SNVBAGLBSA-N 0 0 199.257 1.720 10 30 ADEERN C#C[C@]1(O)CCc2cc(O)ccc21 757122757 673914394 /nfs/dbraw/zinc/91/43/94/673914394.db2.gz JAOQNUYSJVQZRK-NSHDSACASA-N 0 0 174.199 1.159 10 30 ADEERN C#C[C@]1(O)CCc2c(O)cccc21 757122935 673914478 /nfs/dbraw/zinc/91/44/78/673914478.db2.gz OTSJBNXIYWICJH-NSHDSACASA-N 0 0 174.199 1.159 10 30 ADEERN Cc1nc(C(=O)CC#N)sc1C 757121974 673914723 /nfs/dbraw/zinc/91/47/23/673914723.db2.gz CWYUUJCVTHGXIX-UHFFFAOYSA-N 0 0 180.232 1.856 10 30 ADEERN C#C[C@]1(O)CCC[C@@]12CCCCO2 757122567 673914791 /nfs/dbraw/zinc/91/47/91/673914791.db2.gz HVZNPWJFKSCXNY-QWRGUYRKSA-N 0 0 180.247 1.474 10 30 ADEERN C#C[C@@]1(O)CCCc2nc(C)sc21 757122890 673914878 /nfs/dbraw/zinc/91/48/78/673914878.db2.gz MPGZHBRHZLEHDG-SNVBAGLBSA-N 0 0 193.271 1.609 10 30 ADEERN C#C[C@@]1(O)CCc2cc(O)ccc21 757122736 673914957 /nfs/dbraw/zinc/91/49/57/673914957.db2.gz JAOQNUYSJVQZRK-LLVKDONJSA-N 0 0 174.199 1.159 10 30 ADEERN C#C[C@]1(O)CCc2ccc(F)cc21 757122972 673915052 /nfs/dbraw/zinc/91/50/52/673915052.db2.gz PULUXCDVNUZADF-NSHDSACASA-N 0 0 176.190 1.593 10 30 ADEERN C#C[C@@]1(O)CCc2c(O)cccc21 757122933 673915090 /nfs/dbraw/zinc/91/50/90/673915090.db2.gz OTSJBNXIYWICJH-LLVKDONJSA-N 0 0 174.199 1.159 10 30 ADEERN C#C[C@@]1(O)CCc2ccc(F)cc21 757122969 673915123 /nfs/dbraw/zinc/91/51/23/673915123.db2.gz PULUXCDVNUZADF-LLVKDONJSA-N 0 0 176.190 1.593 10 30 ADEERN C#C[C@@]1(O)CCC[C@]12CCCCO2 757122466 673915170 /nfs/dbraw/zinc/91/51/70/673915170.db2.gz HVZNPWJFKSCXNY-GHMZBOCLSA-N 0 0 180.247 1.474 10 30 ADEERN C#C[C@]1(O)CCCc2nc(C)sc21 757122882 673915185 /nfs/dbraw/zinc/91/51/85/673915185.db2.gz MPGZHBRHZLEHDG-JTQLQIEISA-N 0 0 193.271 1.609 10 30 ADEERN C#C[C@]1(O)CCC[C@]12CCCCO2 757122571 673915236 /nfs/dbraw/zinc/91/52/36/673915236.db2.gz HVZNPWJFKSCXNY-WDEREUQCSA-N 0 0 180.247 1.474 10 30 ADEERN C#C[C@@]1(O)CCC[C@@]12CCCCO2 757122536 673915269 /nfs/dbraw/zinc/91/52/69/673915269.db2.gz HVZNPWJFKSCXNY-MNOVXSKESA-N 0 0 180.247 1.474 10 30 ADEERN C=C(C)CC(=O)CC 100969407 1169135243 /nfs/dbraw/zinc/13/52/43/1169135243.db2.gz DZXCXVGFJXVEKW-UHFFFAOYSA-N 0 0 112.172 1.932 10 30 ADEERN C#CC(=O)N(C)[C@@H](C)c1cccs1 306330686 673916100 /nfs/dbraw/zinc/91/61/00/673916100.db2.gz CNZNOVQRYOLUKU-QMMMGPOBSA-N 0 0 193.271 1.901 10 30 ADEERN C=C(Cl)CN1CCC(OC)CC1 306327828 673916305 /nfs/dbraw/zinc/91/63/05/673916305.db2.gz AHVQJIVXNFMJBX-UHFFFAOYSA-N 0 0 189.686 1.850 10 30 ADEERN C#CC(=O)N(C)[C@H](C)c1cccs1 306330684 673916323 /nfs/dbraw/zinc/91/63/23/673916323.db2.gz CNZNOVQRYOLUKU-MRVPVSSYSA-N 0 0 193.271 1.901 10 30 ADEERN CC#CCNC(=O)[C@H](F)C(C)C 306331496 673916325 /nfs/dbraw/zinc/91/63/25/673916325.db2.gz CIJRUOMBMVBVBO-MRVPVSSYSA-N 0 0 171.215 1.120 10 30 ADEERN C=CCO[C@H]1CCCN(C(C)=O)C1 101423309 1169135867 /nfs/dbraw/zinc/13/58/67/1169135867.db2.gz PVIPEQHQLUDJNO-JTQLQIEISA-N 0 0 183.251 1.200 10 30 ADEERN C=CCO[C@@H]1CCCN(C(C)=O)C1 101423310 1169135935 /nfs/dbraw/zinc/13/59/35/1169135935.db2.gz PVIPEQHQLUDJNO-SNVBAGLBSA-N 0 0 183.251 1.200 10 30 ADEERN C=CCNC(=O)N1CCC1(C)C 306444656 673916636 /nfs/dbraw/zinc/91/66/36/673916636.db2.gz RYIHCARJYSCOOW-UHFFFAOYSA-N 0 0 168.240 1.366 10 30 ADEERN C[C@H]1CC[C@@H](CC(=O)NO)C1 306480318 673916993 /nfs/dbraw/zinc/91/69/93/673916993.db2.gz FGFVGQNHPBKKCX-NKWVEPMBSA-N 0 0 157.213 1.318 10 30 ADEERN C[C@H]1CC[C@H](CC(=O)NO)C1 306480317 673917051 /nfs/dbraw/zinc/91/70/51/673917051.db2.gz FGFVGQNHPBKKCX-BQBZGAKWSA-N 0 0 157.213 1.318 10 30 ADEERN C[C@@H]1CC[C@@H](CC(=O)NO)C1 306480321 673917056 /nfs/dbraw/zinc/91/70/56/673917056.db2.gz FGFVGQNHPBKKCX-RNFRBKRXSA-N 0 0 157.213 1.318 10 30 ADEERN C[C@@H]1CC[C@H](CC(=O)NO)C1 306480329 673917059 /nfs/dbraw/zinc/91/70/59/673917059.db2.gz FGFVGQNHPBKKCX-RQJHMYQMSA-N 0 0 157.213 1.318 10 30 ADEERN C[C@@H](C#N)OC(=O)C1CCSCC1 307233351 673918085 /nfs/dbraw/zinc/91/80/85/673918085.db2.gz CQPMSRXARRMHCF-ZETCQYMHSA-N 0 0 199.275 1.585 10 30 ADEERN N#Cc1cccnc1-c1ncc[nH]1 104398000 1169139371 /nfs/dbraw/zinc/13/93/71/1169139371.db2.gz CLFNVGKTQZMJOZ-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN C=CCCCCCC(N)=O 104639484 1169139720 /nfs/dbraw/zinc/13/97/20/1169139720.db2.gz MGGLDHGXKBFMOB-UHFFFAOYSA-N 0 0 141.214 1.608 10 30 ADEERN C=C[C@@H](C)ON=C1CCN(OC)CC1 844620042 673919840 /nfs/dbraw/zinc/91/98/40/673919840.db2.gz GNIQJTQTQDLBPH-SECBINFHSA-N 0 0 198.266 1.591 10 30 ADEERN C=C(C)CNC(=O)CC 104585540 1169139726 /nfs/dbraw/zinc/13/97/26/1169139726.db2.gz WBZKVFRLYWYIGE-UHFFFAOYSA-N 0 0 127.187 1.089 10 30 ADEERN C=C[C@H](C)ON=C1CCN(OC)CC1 844620043 673919896 /nfs/dbraw/zinc/91/98/96/673919896.db2.gz GNIQJTQTQDLBPH-VIFPVBQESA-N 0 0 198.266 1.591 10 30 ADEERN C#C[C@H](CC)NC(=O)C1=CCCC1 307419143 673919793 /nfs/dbraw/zinc/91/97/93/673919793.db2.gz GVTIUWXGFBQIDP-SNVBAGLBSA-N 0 0 177.247 1.625 10 30 ADEERN C#Cc1ccc(NCC)nc1 104690598 1169139813 /nfs/dbraw/zinc/13/98/13/1169139813.db2.gz GDMMMTQZJVRSPV-UHFFFAOYSA-N 0 0 146.193 1.495 10 30 ADEERN C=C(C)C(=O)N[C@H](C)CC 104698952 1169139865 /nfs/dbraw/zinc/13/98/65/1169139865.db2.gz SQAXECLPHAPLJM-SSDOTTSWSA-N 0 0 141.214 1.477 10 30 ADEERN C=C(C)CNC(=O)C(=C)C 104698156 1169140031 /nfs/dbraw/zinc/14/00/31/1169140031.db2.gz XJIMPHLDEOZMSM-UHFFFAOYSA-N 0 0 139.198 1.255 10 30 ADEERN C=C(C)C(=O)N[C@@H](C)CC 104707564 1169140197 /nfs/dbraw/zinc/14/01/97/1169140197.db2.gz SQAXECLPHAPLJM-ZETCQYMHSA-N 0 0 141.214 1.477 10 30 ADEERN N#CCNC(=O)Oc1ccc(F)cc1 107137172 1169141030 /nfs/dbraw/zinc/14/10/30/1169141030.db2.gz ZQIBCPOVWBLJMU-UHFFFAOYSA-N 0 0 194.165 1.438 10 30 ADEERN C#CC(=O)N[C@@H](C(C)C)C(F)(F)F 307706178 673921330 /nfs/dbraw/zinc/92/13/30/673921330.db2.gz ZMSMMTXXJZJCJF-ZETCQYMHSA-N 0 0 193.168 1.323 10 30 ADEERN C#CC(=O)N1CCCC1(C)C 307705162 673921701 /nfs/dbraw/zinc/92/17/01/673921701.db2.gz XZYHCRJKGVTZMM-UHFFFAOYSA-N 0 0 151.209 1.021 10 30 ADEERN C[C@H]1C[C@@H](C)N1C(=O)NCCC#N 307713449 673921704 /nfs/dbraw/zinc/92/17/04/673921704.db2.gz BVHTXZHRNAIWNO-OCAPTIKFSA-N 0 0 181.239 1.092 10 30 ADEERN C=CCCCn1cnc(Cl)n1 307728501 673921871 /nfs/dbraw/zinc/92/18/71/673921871.db2.gz HQPHJBDUCUNDFU-UHFFFAOYSA-N 0 0 171.631 1.898 10 30 ADEERN CCc1cccc(CC(=O)NO)c1 307731879 673921960 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/nfs/dbraw/zinc/93/26/08/673932608.db2.gz VVCSOSDZAFGGND-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN C#CCNC(=O)N[C@@H]1C[C@@H]2CCC[C@@H]21 891569469 673932665 /nfs/dbraw/zinc/93/26/65/673932665.db2.gz VCSGMDYTWDDRMQ-LPEHRKFASA-N 0 0 192.262 1.107 10 30 ADEERN C#CCNC(=O)N1CC[C@@H]2CCC[C@@H]21 891566939 673932697 /nfs/dbraw/zinc/93/26/97/673932697.db2.gz FNVHZMYPSKPAEK-UWVGGRQHSA-N 0 0 192.262 1.204 10 30 ADEERN C#CCN(C)C(=O)Oc1ccccc1 115003474 1169153204 /nfs/dbraw/zinc/15/32/04/1169153204.db2.gz YGBDENQFFQCKCX-UHFFFAOYSA-N 0 0 189.214 1.750 10 30 ADEERN C#CCNC(=O)NC1(CCCC)CC1 891567563 673932795 /nfs/dbraw/zinc/93/27/95/673932795.db2.gz IOKMLCVSRXWEIM-UHFFFAOYSA-N 0 0 194.278 1.642 10 30 ADEERN C#CCNC(=O)N(CC)CCCC=C 891572178 673932815 /nfs/dbraw/zinc/93/28/15/673932815.db2.gz QHIOAFFMXJIFRX-UHFFFAOYSA-N 0 0 194.278 1.617 10 30 ADEERN C[C@H]1C[C@@H](NC(=O)CC#N)CCS1 834653460 673938196 /nfs/dbraw/zinc/93/81/96/673938196.db2.gz CNWRBAIBXMIURS-YUMQZZPRSA-N 0 0 198.291 1.300 10 30 ADEERN C#CCCCN1CCO[C@](C)(C#N)C1 933604272 673933183 /nfs/dbraw/zinc/93/31/83/673933183.db2.gz NLVCXHMVHIQINL-LLVKDONJSA-N 0 0 192.262 1.014 10 30 ADEERN C=C(CC)CN1CCO[C@](C)(C#N)C1 933603037 673933208 /nfs/dbraw/zinc/93/32/08/673933208.db2.gz AVIKRFOVODJOHH-LLVKDONJSA-N 0 0 194.278 1.567 10 30 ADEERN C=C(CC)CN1CCO[C@@](C)(C#N)C1 933603038 673933214 /nfs/dbraw/zinc/93/32/14/673933214.db2.gz AVIKRFOVODJOHH-NSHDSACASA-N 0 0 194.278 1.567 10 30 ADEERN CCCNN=Cc1cc(C)on1 841617534 673933257 /nfs/dbraw/zinc/93/32/57/673933257.db2.gz IBUBFARQFLAKEU-UHFFFAOYSA-N 0 0 167.212 1.317 10 30 ADEERN C#CCCCN1CCO[C@@](C)(C#N)C1 933604276 673933270 /nfs/dbraw/zinc/93/32/70/673933270.db2.gz NLVCXHMVHIQINL-NSHDSACASA-N 0 0 192.262 1.014 10 30 ADEERN C=CCCCN1CCO[C@@](C)(C#N)C1 933602202 673933309 /nfs/dbraw/zinc/93/33/09/673933309.db2.gz RSAGPFMSSLZBQK-NSHDSACASA-N 0 0 194.278 1.567 10 30 ADEERN C=CCCCN1CCO[C@](C)(C#N)C1 933602201 673933321 /nfs/dbraw/zinc/93/33/21/673933321.db2.gz RSAGPFMSSLZBQK-LLVKDONJSA-N 0 0 194.278 1.567 10 30 ADEERN CC(C)OCc1cccc(C#N)n1 114864043 1169153869 /nfs/dbraw/zinc/15/38/69/1169153869.db2.gz IGODMWVLRBKTAN-UHFFFAOYSA-N 0 0 176.219 1.878 10 30 ADEERN N#Cc1cc(CC2CC2)ccn1 115006017 1169154095 /nfs/dbraw/zinc/15/40/95/1169154095.db2.gz HBYNGCOIKKZKBD-UHFFFAOYSA-N 0 0 158.204 1.906 10 30 ADEERN CCN(CC#N)Cc1nn(C)cc1C 724003686 673933846 /nfs/dbraw/zinc/93/38/46/673933846.db2.gz ORBVGFYJGXYKLO-UHFFFAOYSA-N 0 0 192.266 1.074 10 30 ADEERN C=CCN1CC(=O)NC[C@@H]1C(C)(C)C 933822455 673933887 /nfs/dbraw/zinc/93/38/87/673933887.db2.gz LYWPHRBJJASRIG-SECBINFHSA-N 0 0 196.294 1.019 10 30 ADEERN C=CCN1CC(=O)NC[C@H]1C(C)(C)C 933822456 673934036 /nfs/dbraw/zinc/93/40/36/673934036.db2.gz LYWPHRBJJASRIG-VIFPVBQESA-N 0 0 196.294 1.019 10 30 ADEERN C=C[C@H](C)NC(=O)CC 114463918 1169154444 /nfs/dbraw/zinc/15/44/44/1169154444.db2.gz YRPMQVFPBYDCET-LURJTMIESA-N 0 0 127.187 1.087 10 30 ADEERN C#CC(=O)NCCC1CC=CC1 724215302 673934640 /nfs/dbraw/zinc/93/46/40/673934640.db2.gz CSZNFLUZFNOJBV-UHFFFAOYSA-N 0 0 163.220 1.092 10 30 ADEERN Cn1cnc(-c2ccc(C#N)cc2)c1 115807585 1169155752 /nfs/dbraw/zinc/15/57/52/1169155752.db2.gz HTEVUSMNMBFYAK-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN C[C@H](C#N)C(=O)NCCC1CC=CC1 724373330 673935582 /nfs/dbraw/zinc/93/55/82/673935582.db2.gz DXNBLYTYWRUWEZ-SECBINFHSA-N 0 0 192.262 1.619 10 30 ADEERN C=C(C)CNC(=O)OCCC 200483039 673935598 /nfs/dbraw/zinc/93/55/98/673935598.db2.gz CKOOYSBPLCBKMC-UHFFFAOYSA-N 0 0 157.213 1.699 10 30 ADEERN C[C@@H](C#N)C(=O)NCCC1CC=CC1 724373334 673935710 /nfs/dbraw/zinc/93/57/10/673935710.db2.gz DXNBLYTYWRUWEZ-VIFPVBQESA-N 0 0 192.262 1.619 10 30 ADEERN N#CCC(=O)NCCC1CC=CC1 724376046 673935751 /nfs/dbraw/zinc/93/57/51/673935751.db2.gz QALAUDBUUZXMAF-UHFFFAOYSA-N 0 0 178.235 1.373 10 30 ADEERN C=CCCON=C(N)[C@@H]1C[C@@H]1C 848522280 673935788 /nfs/dbraw/zinc/93/57/88/673935788.db2.gz XISDPAPQRXGGGV-JGVFFNPUSA-N 0 0 168.240 1.717 10 30 ADEERN C=CCCON=C(N)[C@@H]1C[C@H]1C 848522275 673935826 /nfs/dbraw/zinc/93/58/26/673935826.db2.gz XISDPAPQRXGGGV-HTQZYQBOSA-N 0 0 168.240 1.717 10 30 ADEERN C=CCNC(=O)OCCCC 116320122 1169156476 /nfs/dbraw/zinc/15/64/76/1169156476.db2.gz QCYMBPGZIPJRRA-UHFFFAOYSA-N 0 0 157.213 1.699 10 30 ADEERN C=CC[C@@H]1CCN1Cc1nccn1C 934458941 673936433 /nfs/dbraw/zinc/93/64/33/673936433.db2.gz GJIYERRRNNIJLY-SNVBAGLBSA-N 0 0 191.278 1.571 10 30 ADEERN C#CCNc1ncnc2c(C)cccc12 309092632 673936499 /nfs/dbraw/zinc/93/64/99/673936499.db2.gz CRXPMSYNUIFKLF-UHFFFAOYSA-N 0 0 197.241 1.983 10 30 ADEERN C#C[C@H](CC)OC 116222805 1169156785 /nfs/dbraw/zinc/15/67/85/1169156785.db2.gz UNAXZJARXXCLJO-ZCFIWIBFSA-N 0 0 98.145 1.045 10 30 ADEERN Cc1cc(C#N)cc(N(C)C)n1 115413734 1169156879 /nfs/dbraw/zinc/15/68/79/1169156879.db2.gz DXEFENLIVSBLGL-UHFFFAOYSA-N 0 0 161.208 1.328 10 30 ADEERN C=CC[C@H]1CCN1Cc1nccn1C 934458939 673936682 /nfs/dbraw/zinc/93/66/82/673936682.db2.gz GJIYERRRNNIJLY-JTQLQIEISA-N 0 0 191.278 1.571 10 30 ADEERN C#C[C@@H](CC)OC 116222802 1169157100 /nfs/dbraw/zinc/15/71/00/1169157100.db2.gz UNAXZJARXXCLJO-LURJTMIESA-N 0 0 98.145 1.045 10 30 ADEERN Cc1cccc(/C(Cl)=N/O)n1 115602729 1169157258 /nfs/dbraw/zinc/15/72/58/1169157258.db2.gz IOJZILWKMLCVAZ-YFHOEESVSA-N 0 0 170.599 1.765 10 30 ADEERN C=C[C@H](C)OC(=O)CC[C@@H]1CCOC1 781568131 673937790 /nfs/dbraw/zinc/93/77/90/673937790.db2.gz ABVFYKWMDKAUHO-VHSXEESVSA-N 0 0 198.262 1.921 10 30 ADEERN C=C[C@H](C)OC(=O)CC[C@H]1CCOC1 781568129 673937809 /nfs/dbraw/zinc/93/78/09/673937809.db2.gz ABVFYKWMDKAUHO-UWVGGRQHSA-N 0 0 198.262 1.921 10 30 ADEERN C=C[C@@H](C)OC(=O)CC[C@@H]1CCOC1 781568124 673937847 /nfs/dbraw/zinc/93/78/47/673937847.db2.gz ABVFYKWMDKAUHO-NXEZZACHSA-N 0 0 198.262 1.921 10 30 ADEERN C=C[C@@H](C)OC(=O)CC[C@H]1CCOC1 781568133 673937855 /nfs/dbraw/zinc/93/78/55/673937855.db2.gz ABVFYKWMDKAUHO-ZJUUUORDSA-N 0 0 198.262 1.921 10 30 ADEERN C[C@@H]1C[C@@H](NC(=O)CC#N)CCS1 834653459 673938081 /nfs/dbraw/zinc/93/80/81/673938081.db2.gz CNWRBAIBXMIURS-SFYZADRCSA-N 0 0 198.291 1.300 10 30 ADEERN C[C@H]1C[C@H](NC(=O)CC#N)CCS1 834653458 673938091 /nfs/dbraw/zinc/93/80/91/673938091.db2.gz CNWRBAIBXMIURS-JGVFFNPUSA-N 0 0 198.291 1.300 10 30 ADEERN C[C@@H]1C[C@H](NC(=O)CC#N)CCS1 834653457 673938149 /nfs/dbraw/zinc/93/81/49/673938149.db2.gz CNWRBAIBXMIURS-HTQZYQBOSA-N 0 0 198.291 1.300 10 30 ADEERN C#CCOC(=O)[C@@H]1Cc2ccccc21 744039830 673938241 /nfs/dbraw/zinc/93/82/41/673938241.db2.gz BBCDKTRBFQFMJJ-LLVKDONJSA-N 0 0 186.210 1.503 10 30 ADEERN C=CCn1cc(C)cn1 117209966 1169158309 /nfs/dbraw/zinc/15/83/09/1169158309.db2.gz CMIMWMCGDITRIE-UHFFFAOYSA-N 0 0 122.171 1.378 10 30 ADEERN C#CCOC(=O)[C@H]1Cc2ccccc21 744039837 673938289 /nfs/dbraw/zinc/93/82/89/673938289.db2.gz BBCDKTRBFQFMJJ-NSHDSACASA-N 0 0 186.210 1.503 10 30 ADEERN C#CCCNC(=O)[C@@H](C)C1CC1 147982164 673938500 /nfs/dbraw/zinc/93/85/00/673938500.db2.gz GMVPOWLAANTORR-QMMMGPOBSA-N 0 0 165.236 1.172 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H](C)CCC 219207624 673938507 /nfs/dbraw/zinc/93/85/07/673938507.db2.gz AFZRGBPTEDJGCS-RKDXNWHRSA-N 0 0 168.236 1.988 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H](C)CCC 219207447 673938627 /nfs/dbraw/zinc/93/86/27/673938627.db2.gz AFZRGBPTEDJGCS-BDAKNGLRSA-N 0 0 168.236 1.988 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H](C)CCC 219207538 673938722 /nfs/dbraw/zinc/93/87/22/673938722.db2.gz AFZRGBPTEDJGCS-IUCAKERBSA-N 0 0 168.236 1.988 10 30 ADEERN C[C@H]1C[C@@H](CN(C)CC#N)C[C@@H](C)O1 724858692 673938791 /nfs/dbraw/zinc/93/87/91/673938791.db2.gz MVWIBQJOBPQRCU-URLYPYJESA-N 0 0 196.294 1.645 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H](C)CCC 219207712 673938798 /nfs/dbraw/zinc/93/87/98/673938798.db2.gz AFZRGBPTEDJGCS-DTWKUNHWSA-N 0 0 168.236 1.988 10 30 ADEERN C=CCc1cncs1 117308775 1169158952 /nfs/dbraw/zinc/15/89/52/1169158952.db2.gz HBFZXUIOGOYLFC-UHFFFAOYSA-N 0 0 125.196 1.872 10 30 ADEERN CC[C@](C)(C#N)NC(=O)[C@@H]1CC1(C)C 228662862 673939349 /nfs/dbraw/zinc/93/93/49/673939349.db2.gz KLDAKIVZMSPAOA-GZMMTYOYSA-N 0 0 194.278 1.841 10 30 ADEERN C#CCCS[C@@H](C)[C@H](C)O 228662503 673939403 /nfs/dbraw/zinc/93/94/03/673939403.db2.gz CIBFKFZOSAJYBQ-YUMQZZPRSA-N 0 0 158.266 1.512 10 30 ADEERN C#CCCS[C@@H](C)[C@@H](C)O 228662480 673939448 /nfs/dbraw/zinc/93/94/48/673939448.db2.gz CIBFKFZOSAJYBQ-SFYZADRCSA-N 0 0 158.266 1.512 10 30 ADEERN C#CCCS[C@H](C)[C@H](C)O 228662511 673939510 /nfs/dbraw/zinc/93/95/10/673939510.db2.gz CIBFKFZOSAJYBQ-JGVFFNPUSA-N 0 0 158.266 1.512 10 30 ADEERN CCOc1c(F)cccc1C(=O)NO 782170203 673939616 /nfs/dbraw/zinc/93/96/16/673939616.db2.gz YCGBVVORVZZGRF-UHFFFAOYSA-N 0 0 199.181 1.343 10 30 ADEERN C[C@H](CC#N)NC(=O)[C@@H]1CC1(C)C 228662605 673939678 /nfs/dbraw/zinc/93/96/78/673939678.db2.gz IFGPOVBDGVREGX-SFYZADRCSA-N 0 0 180.251 1.451 10 30 ADEERN Cc1cc(=O)n(-c2cccc(C#N)c2)[nH]1 117300994 1169159730 /nfs/dbraw/zinc/15/97/30/1169159730.db2.gz KCRKMFJWOYYHOA-UHFFFAOYSA-N 0 0 199.213 1.758 10 30 ADEERN C#C[C@@](C)(CC)NCc1nocc1C 720363379 673942794 /nfs/dbraw/zinc/94/27/94/673942794.db2.gz VHZJNPWNOAKOOO-NSHDSACASA-N 0 0 192.262 1.875 10 30 ADEERN CC[C@@H](C)NC(C)=CC(C)=O 118736976 1169161216 /nfs/dbraw/zinc/16/12/16/1169161216.db2.gz DPNIIQZNSDOOEI-QHRPWQPMSA-N 0 0 155.241 1.867 10 30 ADEERN CC[C@H](C)NC(C)=CC(C)=O 118736978 1169161450 /nfs/dbraw/zinc/16/14/50/1169161450.db2.gz DPNIIQZNSDOOEI-VQKCLUMFSA-N 0 0 155.241 1.867 10 30 ADEERN COCC(C)(C)CCNC(=O)CC#N 718985152 673941704 /nfs/dbraw/zinc/94/17/04/673941704.db2.gz ZLSJPRSDTVSPEJ-UHFFFAOYSA-N 0 0 198.266 1.079 10 30 ADEERN C[C@H](CC#N)NCc1ccoc1 122295406 1169161719 /nfs/dbraw/zinc/16/17/19/1169161719.db2.gz LDXGSSMWODTLQN-MRVPVSSYSA-N 0 0 164.208 1.671 10 30 ADEERN N#CCn1cc(C2CCC2)nn1 261319044 673942051 /nfs/dbraw/zinc/94/20/51/673942051.db2.gz GLYVFIAQFPVOMP-UHFFFAOYSA-N 0 0 162.196 1.069 10 30 ADEERN C=CCOC(=O)COC(C)C 307862699 673942590 /nfs/dbraw/zinc/94/25/90/673942590.db2.gz HYESEOCCVXLNPJ-UHFFFAOYSA-N 0 0 158.197 1.141 10 30 ADEERN SC[C@H]1COC2(CCCCC2)O1 167432963 673942740 /nfs/dbraw/zinc/94/27/40/673942740.db2.gz LNIABNMWWHYQFL-MRVPVSSYSA-N 0 0 188.292 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C#C[C@H](CC)OC(=O)C1=CCOCC1 802151317 674081562 /nfs/dbraw/zinc/08/15/62/674081562.db2.gz UCSOTPCXGCPFRW-SNVBAGLBSA-N 0 0 194.230 1.288 10 30 ADEERN C[C@H](C#N)COC(=O)C1=CCOCC1 802115713 674081566 /nfs/dbraw/zinc/08/15/66/674081566.db2.gz CGYHWRJLWHJTMB-MRVPVSSYSA-N 0 0 195.218 1.036 10 30 ADEERN N#CCCCOC(=O)C1=CCOCC1 802125643 674081578 /nfs/dbraw/zinc/08/15/78/674081578.db2.gz DDMWTLYMGDKEAQ-UHFFFAOYSA-N 0 0 195.218 1.180 10 30 ADEERN C=C[C@@H](CC)OC(=O)C1=CCOCC1 802126594 674081596 /nfs/dbraw/zinc/08/15/96/674081596.db2.gz MSMQJVZJCLREHL-JTQLQIEISA-N 0 0 196.246 1.841 10 30 ADEERN C=C[C@H](CC)OC(=O)C1=CCOCC1 802126596 674081609 /nfs/dbraw/zinc/08/16/09/674081609.db2.gz MSMQJVZJCLREHL-SNVBAGLBSA-N 0 0 196.246 1.841 10 30 ADEERN C=C(C)[C@@H](C)OC(=O)C1=CCOCC1 802142155 674081618 /nfs/dbraw/zinc/08/16/18/674081618.db2.gz RIGUUHNEFMWJCO-SECBINFHSA-N 0 0 196.246 1.841 10 30 ADEERN C=C(C)[C@H](C)OC(=O)C1=CCOCC1 802142156 674081624 /nfs/dbraw/zinc/08/16/24/674081624.db2.gz 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/nfs/dbraw/zinc/30/95/01/1169309501.db2.gz QXPDFHQPFLGOGN-UHFFFAOYSA-N 0 0 127.187 1.089 10 30 ADEERN CCc1cnc(C#N)c(C)c1 204313114 1169310368 /nfs/dbraw/zinc/31/03/68/1169310368.db2.gz IWQMMJHMPOQRLZ-UHFFFAOYSA-N 0 0 146.193 1.824 10 30 ADEERN C=CCS(=O)(=O)Nc1ccccn1 204185664 1169311937 /nfs/dbraw/zinc/31/19/37/1169311937.db2.gz GCVYWZCJKOBRMM-UHFFFAOYSA-N 0 0 198.247 1.009 10 30 ADEERN C=CCc1cnc(C)nc1 203836971 1169312166 /nfs/dbraw/zinc/31/21/66/1169312166.db2.gz LDMMOEACPQJTTF-UHFFFAOYSA-N 0 0 134.182 1.514 10 30 ADEERN C=CCOC(=O)Nc1ccon1 204267907 1169312283 /nfs/dbraw/zinc/31/22/83/1169312283.db2.gz XQMGWSXIZYZXBP-UHFFFAOYSA-N 0 0 168.152 1.409 10 30 ADEERN CC(C)COC(=O)N1CC[C@H](C#N)C1 204852908 1169313724 /nfs/dbraw/zinc/31/37/24/1169313724.db2.gz XKRDYDPORNWFMN-SECBINFHSA-N 0 0 196.250 1.624 10 30 ADEERN CC(C)COC(=O)N1CC[C@@H](C#N)C1 204852924 1169314345 /nfs/dbraw/zinc/31/43/45/1169314345.db2.gz XKRDYDPORNWFMN-VIFPVBQESA-N 0 0 196.250 1.624 10 30 ADEERN C#CC1(NC(=O)OC)CCCCC1 205132375 1169317155 /nfs/dbraw/zinc/31/71/55/1169317155.db2.gz KBTWHCBMPRFKHO-UHFFFAOYSA-N 0 0 181.235 1.679 10 30 ADEERN C=C(C)c1nccnc1OC 205199738 1169318420 /nfs/dbraw/zinc/31/84/20/1169318420.db2.gz JGAPBWXOUZZFLE-UHFFFAOYSA-N 0 0 150.181 1.518 10 30 ADEERN COC(=O)CC1=CC(=O)C[C@@H](C)C1 205489944 1169318455 /nfs/dbraw/zinc/31/84/55/1169318455.db2.gz WFNMSXJMQLAYHB-ZETCQYMHSA-N 0 0 182.219 1.475 10 30 ADEERN C=CCc1ccc2c(c1)CC(=O)N2 205265294 1169318831 /nfs/dbraw/zinc/31/88/31/1169318831.db2.gz HARDYLBQKMSZQK-UHFFFAOYSA-N 0 0 173.215 1.910 10 30 ADEERN COC(=O)CC1=CC(=O)C[C@H](C)C1 205489930 1169320183 /nfs/dbraw/zinc/32/01/83/1169320183.db2.gz WFNMSXJMQLAYHB-SSDOTTSWSA-N 0 0 182.219 1.475 10 30 ADEERN N#Cc1nn(-c2ccccc2)cc1N 206799145 1169322453 /nfs/dbraw/zinc/32/24/53/1169322453.db2.gz LFZCZFFXOCJUIC-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN C=Cc1ccc(CC#N)nc1 208344626 1169324078 /nfs/dbraw/zinc/32/40/78/1169324078.db2.gz STRSOWOKLMCEOS-UHFFFAOYSA-N 0 0 144.177 1.791 10 30 ADEERN N#CCC1CN(CC(F)(F)F)C1 212743903 1169330702 /nfs/dbraw/zinc/33/07/02/1169330702.db2.gz GWUQPANUXGJUNV-UHFFFAOYSA-N 0 0 178.157 1.394 10 30 ADEERN N#CC1CN(CC(F)(F)F)C1 212175023 1169329760 /nfs/dbraw/zinc/32/97/60/1169329760.db2.gz VGKOJPXKHKLAKM-UHFFFAOYSA-N 0 0 164.130 1.004 10 30 ADEERN N#CC1CN(CCC(F)(F)F)C1 212743998 1169330970 /nfs/dbraw/zinc/33/09/70/1169330970.db2.gz IOGVEMXTZHXTSK-UHFFFAOYSA-N 0 0 178.157 1.394 10 30 ADEERN N#Cc1ccccc1-n1nccc1N 214373147 1169334915 /nfs/dbraw/zinc/33/49/15/1169334915.db2.gz RMJQJIGPJARCBP-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN C#CCNC(=O)OC[C@@H](C)CC 216252674 1169336366 /nfs/dbraw/zinc/33/63/66/1169336366.db2.gz TUJMADUIWOZYMJ-QMMMGPOBSA-N 0 0 169.224 1.392 10 30 ADEERN C#CCNC(=O)OC[C@H](C)CC 216252637 1169336976 /nfs/dbraw/zinc/33/69/76/1169336976.db2.gz TUJMADUIWOZYMJ-MRVPVSSYSA-N 0 0 169.224 1.392 10 30 ADEERN Cc1ccccc1NC(=O)NCC#N 217263940 1169336999 /nfs/dbraw/zinc/33/69/99/1169336999.db2.gz SOBHHFZXOLLMQF-UHFFFAOYSA-N 0 0 189.218 1.640 10 30 ADEERN C=CCOC(=O)[C@]1(C)CCCOC1 217552266 1169337326 /nfs/dbraw/zinc/33/73/26/1169337326.db2.gz AYQJDDMOWNSGQN-SNVBAGLBSA-N 0 0 184.235 1.532 10 30 ADEERN C#Cc1ccc(N(C)CCOC)nc1 216875369 1169337423 /nfs/dbraw/zinc/33/74/23/1169337423.db2.gz FXAXHTISDCVDRD-UHFFFAOYSA-N 0 0 190.246 1.146 10 30 ADEERN CCC[C@@H](O)CN[C@@H](C#N)CC 217920177 1169338439 /nfs/dbraw/zinc/33/84/39/1169338439.db2.gz MSCKRSDRKNKORP-RKDXNWHRSA-N 0 0 170.256 1.039 10 30 ADEERN CC[C@H]1COCCN1[C@H](CC)CC#N 217882239 1169338742 /nfs/dbraw/zinc/33/87/42/1169338742.db2.gz WWFACVANBPZFFJ-MNOVXSKESA-N 0 0 196.294 1.789 10 30 ADEERN CCC[C@@H](O)CN[C@H](C#N)CC 217920340 1169339117 /nfs/dbraw/zinc/33/91/17/1169339117.db2.gz MSCKRSDRKNKORP-DTWKUNHWSA-N 0 0 170.256 1.039 10 30 ADEERN CCC[C@H](O)CN[C@@H](C#N)CC 217920262 1169339191 /nfs/dbraw/zinc/33/91/91/1169339191.db2.gz MSCKRSDRKNKORP-BDAKNGLRSA-N 0 0 170.256 1.039 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)CC(C)(C)C 218153096 1169339528 /nfs/dbraw/zinc/33/95/28/1169339528.db2.gz CMBDFPNRCJGZSF-SECBINFHSA-N 0 0 181.279 1.903 10 30 ADEERN C=C(C)c1cncnc1 217658167 1169339564 /nfs/dbraw/zinc/33/95/64/1169339564.db2.gz LVWVBOUOXKGWSO-UHFFFAOYSA-N 0 0 120.155 1.510 10 30 ADEERN CCC[C@H](O)CN[C@H](C#N)CC 217920424 1169339860 /nfs/dbraw/zinc/33/98/60/1169339860.db2.gz MSCKRSDRKNKORP-IUCAKERBSA-N 0 0 170.256 1.039 10 30 ADEERN Cn1cnc(-c2ccncc2C#N)c1 218428217 1169340270 /nfs/dbraw/zinc/34/02/70/1169340270.db2.gz TVJOGRBNRDPXQQ-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN C=CCNC(=O)N/C=C/CC 218476681 1169340482 /nfs/dbraw/zinc/34/04/82/1169340482.db2.gz HHFHHRAPTWAPJV-FNORWQNLSA-N 0 0 154.213 1.395 10 30 ADEERN C#CC[C@@H](CC)OC 218344306 1169340582 /nfs/dbraw/zinc/34/05/82/1169340582.db2.gz NRRBRFDNTYXCAS-SSDOTTSWSA-N 0 0 112.172 1.435 10 30 ADEERN C#CCO[C@H](C)CC 218293173 1169341758 /nfs/dbraw/zinc/34/17/58/1169341758.db2.gz KBXMQKYNKGHGBF-SSDOTTSWSA-N 0 0 112.172 1.435 10 30 ADEERN C=CCOc1ccc(CO)cc1CO 218285141 1169341864 /nfs/dbraw/zinc/34/18/64/1169341864.db2.gz GNFGOGMHLHSDSD-UHFFFAOYSA-N 0 0 194.230 1.236 10 30 ADEERN C#CC[C@H](CC)OC 218344226 1169342743 /nfs/dbraw/zinc/34/27/43/1169342743.db2.gz NRRBRFDNTYXCAS-ZETCQYMHSA-N 0 0 112.172 1.435 10 30 ADEERN C#CCO[C@@H](C)CC 218293204 1169343282 /nfs/dbraw/zinc/34/32/82/1169343282.db2.gz KBXMQKYNKGHGBF-ZETCQYMHSA-N 0 0 112.172 1.435 10 30 ADEERN CCSC[C@@H](C)N[C@H](C)C#N 219462655 1169345871 /nfs/dbraw/zinc/34/58/71/1169345871.db2.gz FDRWZICVUHHMRY-HTQZYQBOSA-N 0 0 172.297 1.630 10 30 ADEERN CCSC[C@H](C)N[C@H](C)C#N 219462735 1169346135 /nfs/dbraw/zinc/34/61/35/1169346135.db2.gz FDRWZICVUHHMRY-SFYZADRCSA-N 0 0 172.297 1.630 10 30 ADEERN CCSC[C@H](C)N[C@@H](C)C#N 219462593 1169346417 /nfs/dbraw/zinc/34/64/17/1169346417.db2.gz FDRWZICVUHHMRY-YUMQZZPRSA-N 0 0 172.297 1.630 10 30 ADEERN C=CCOC(=O)NCC(C)C 219878702 1169346528 /nfs/dbraw/zinc/34/65/28/1169346528.db2.gz KNSLEEOBWHUYQB-UHFFFAOYSA-N 0 0 157.213 1.555 10 30 ADEERN CCSC[C@@H](C)N[C@@H](C)C#N 219462525 1169348122 /nfs/dbraw/zinc/34/81/22/1169348122.db2.gz FDRWZICVUHHMRY-JGVFFNPUSA-N 0 0 172.297 1.630 10 30 ADEERN CCCCNC(=O)NCCS 220029994 1169348658 /nfs/dbraw/zinc/34/86/58/1169348658.db2.gz QAYIXVIJCAJUFL-UHFFFAOYSA-N 0 0 176.285 1.016 10 30 ADEERN CC[C@@H](CC#N)N1C[C@H](C)O[C@@H](C)C1 221888187 1169352493 /nfs/dbraw/zinc/35/24/93/1169352493.db2.gz HLGWTPQNXJCWAL-DCAQKATOSA-N 0 0 196.294 1.788 10 30 ADEERN COC(=O)N[C@H](C#N)CC(C)C 221710584 1169354288 /nfs/dbraw/zinc/35/42/88/1169354288.db2.gz HPOATSVWJHTIRQ-ZETCQYMHSA-N 0 0 170.212 1.281 10 30 ADEERN C=C(CC(C)C)C(=O)NC 221515800 1169354311 /nfs/dbraw/zinc/35/43/11/1169354311.db2.gz VBJKPDRKPBWJNF-UHFFFAOYSA-N 0 0 141.214 1.335 10 30 ADEERN Cn1cncc1-c1cccc(C#N)c1 221321624 1169354485 /nfs/dbraw/zinc/35/44/85/1169354485.db2.gz SYYYGNSVXDLWSK-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN CC[C@H](CC#N)N1C[C@H](C)O[C@@H](C)C1 221888245 1169354737 /nfs/dbraw/zinc/35/47/37/1169354737.db2.gz HLGWTPQNXJCWAL-GARJFASQSA-N 0 0 196.294 1.788 10 30 ADEERN Cc1cccc(C#N)c1NC[C@H](C)O 221523429 1169354988 /nfs/dbraw/zinc/35/49/88/1169354988.db2.gz BNEBVMRENWBYIV-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN COC(=O)N[C@@H](C#N)CC(C)C 221710638 1169354995 /nfs/dbraw/zinc/35/49/95/1169354995.db2.gz HPOATSVWJHTIRQ-SSDOTTSWSA-N 0 0 170.212 1.281 10 30 ADEERN C=CCS(=O)(=O)c1cccnc1 222584308 1169358192 /nfs/dbraw/zinc/35/81/92/1169358192.db2.gz LVOUSLGWQNAYOG-UHFFFAOYSA-N 0 0 183.232 1.041 10 30 ADEERN C=CCOC(=O)N1CC[C@H](C#N)C1 222271825 1169359239 /nfs/dbraw/zinc/35/92/39/1169359239.db2.gz YQYJVXHSWAOGOZ-MRVPVSSYSA-N 0 0 180.207 1.154 10 30 ADEERN N=CNc1ccc(Cl)cn1 222913156 1169359567 /nfs/dbraw/zinc/35/95/67/1169359567.db2.gz DWUPQXPKNSIOSK-UHFFFAOYSA-N 0 0 155.588 1.354 10 30 ADEERN C=C(C)c1cnc(C(=O)OC)cn1 224922768 1169365346 /nfs/dbraw/zinc/36/53/46/1169365346.db2.gz HESPXEVOHQCAIW-UHFFFAOYSA-N 0 0 178.191 1.296 10 30 ADEERN C=C[C@@H](CCCC)OCCO 224838653 1169365711 /nfs/dbraw/zinc/36/57/11/1169365711.db2.gz HJHYSXHURMJTOK-VIFPVBQESA-N 0 0 158.241 1.740 10 30 ADEERN C=C[C@H](CCCC)OCCO 224838604 1169365882 /nfs/dbraw/zinc/36/58/82/1169365882.db2.gz HJHYSXHURMJTOK-SECBINFHSA-N 0 0 158.241 1.740 10 30 ADEERN N#C[C@@H]1CCCN1[C@@H]1CCCOC1 224844769 1169366707 /nfs/dbraw/zinc/36/67/07/1169366707.db2.gz RHBGRZSYHDEZRP-VHSXEESVSA-N 0 0 180.251 1.153 10 30 ADEERN C=C(C)C(=O)Nc1ccc(Cl)nn1 225067528 1169368324 /nfs/dbraw/zinc/36/83/24/1169368324.db2.gz PYRKAXHAVOTRBO-UHFFFAOYSA-N 0 0 197.625 1.645 10 30 ADEERN C[C@H](CC(F)(F)F)NCCC#N 226403712 1169373704 /nfs/dbraw/zinc/37/37/04/1169373704.db2.gz MWGZFDXHFBOJJE-ZCFIWIBFSA-N 0 0 180.173 1.831 10 30 ADEERN C[C@@H](CC(F)(F)F)NCCC#N 226403707 1169374771 /nfs/dbraw/zinc/37/47/71/1169374771.db2.gz MWGZFDXHFBOJJE-LURJTMIESA-N 0 0 180.173 1.831 10 30 ADEERN CO[C@@H]1CCC[C@H]([N@H+](C)CCC#N)C1 226545578 1169377467 /nfs/dbraw/zinc/37/74/67/1169377467.db2.gz SXFKLRZZIZUDPM-WDEREUQCSA-N 0 0 196.294 1.789 10 30 ADEERN CO[C@@H]1CCC[C@@H]([N@H+](C)CCC#N)C1 226545570 1169377579 /nfs/dbraw/zinc/37/75/79/1169377579.db2.gz SXFKLRZZIZUDPM-GHMZBOCLSA-N 0 0 196.294 1.789 10 30 ADEERN N#CCN1CCC[C@@H]1[C@@H]1CCC[C@@H]1O 228483921 1169381448 /nfs/dbraw/zinc/38/14/48/1169381448.db2.gz KHLPHOILAPELCZ-AXFHLTTASA-N 0 0 194.278 1.135 10 30 ADEERN CC[C@H](CC#N)[NH2+][C@]1(C)CCOC1 229454606 1169386620 /nfs/dbraw/zinc/38/66/20/1169386620.db2.gz IGNARAQNDXVMBK-NXEZZACHSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@H](CC#N)[NH2+][C@@]1(C)CCOC1 229454580 1169387579 /nfs/dbraw/zinc/38/75/79/1169387579.db2.gz IGNARAQNDXVMBK-UWVGGRQHSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@H](CC#N)[NH2+][C@]1(C)CCOC1 229454596 1169387999 /nfs/dbraw/zinc/38/79/99/1169387999.db2.gz IGNARAQNDXVMBK-VHSXEESVSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@H](CC#N)[NH2+][C@@]1(C)CCOC1 229454586 1169389966 /nfs/dbraw/zinc/38/99/66/1169389966.db2.gz IGNARAQNDXVMBK-ZJUUUORDSA-N 0 0 182.267 1.447 10 30 ADEERN C=CC[NH2+]Cc1occc1C 229472000 1169390216 /nfs/dbraw/zinc/39/02/16/1169390216.db2.gz MQBRADYOBCLXET-UHFFFAOYSA-N 0 0 151.209 1.864 10 30 ADEERN C=CCCC(=O)N[C@@H]1CCC[C@@H]1CO 229559641 1169390896 /nfs/dbraw/zinc/39/08/96/1169390896.db2.gz IZGHOTRKULLLSR-NXEZZACHSA-N 0 0 197.278 1.230 10 30 ADEERN C#CCCCNC(=O)OC(C)C 229828792 1169393697 /nfs/dbraw/zinc/39/36/97/1169393697.db2.gz BWFSLYVEIKEIMU-UHFFFAOYSA-N 0 0 169.224 1.534 10 30 ADEERN C=CCOC(=O)N1CC[C@@H](C)[C@@H](O)C1 230261291 1169394500 /nfs/dbraw/zinc/39/45/00/1169394500.db2.gz RHQANZGLGFOMJF-BDAKNGLRSA-N 0 0 199.250 1.012 10 30 ADEERN C#C[C@H](CC)Nc1nnccc1C#N 229993586 1169395285 /nfs/dbraw/zinc/39/52/85/1169395285.db2.gz VNUOWWWNJADSOY-SECBINFHSA-N 0 0 186.218 1.172 10 30 ADEERN C[C@H](C#N)N(C)[C@@H]1CCCOC1 230074720 1169395725 /nfs/dbraw/zinc/39/57/25/1169395725.db2.gz ULFIPWZDNWUING-RKDXNWHRSA-N 0 0 168.240 1.009 10 30 ADEERN C#C[C@@H](CC)Nc1nnccc1C#N 229993580 1169396672 /nfs/dbraw/zinc/39/66/72/1169396672.db2.gz VNUOWWWNJADSOY-VIFPVBQESA-N 0 0 186.218 1.172 10 30 ADEERN C[C@@H](C#N)N(C)[C@@H]1CCCOC1 230074714 1169396715 /nfs/dbraw/zinc/39/67/15/1169396715.db2.gz ULFIPWZDNWUING-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN C=CCOC(=O)N1CC[C@@H](C)[C@H](O)C1 230261296 1169397186 /nfs/dbraw/zinc/39/71/86/1169397186.db2.gz RHQANZGLGFOMJF-RKDXNWHRSA-N 0 0 199.250 1.012 10 30 ADEERN C=CCOC(=O)NCC(=C)C 230485244 1169399155 /nfs/dbraw/zinc/39/91/55/1169399155.db2.gz VKJOFZRPVRCRER-UHFFFAOYSA-N 0 0 155.197 1.475 10 30 ADEERN CCC[C@@H](C)Oc1nnccc1C#N 230443313 1169399883 /nfs/dbraw/zinc/39/98/83/1169399883.db2.gz OHXDEEBUFFIKBR-MRVPVSSYSA-N 0 0 191.234 1.916 10 30 ADEERN CCC[C@H](C)Oc1nnccc1C#N 230443317 1169400133 /nfs/dbraw/zinc/40/01/33/1169400133.db2.gz OHXDEEBUFFIKBR-QMMMGPOBSA-N 0 0 191.234 1.916 10 30 ADEERN C#CCNC(=O)c1ccc(O)cc1C 230304777 1169400414 /nfs/dbraw/zinc/40/04/14/1169400414.db2.gz MAKBQCRKYTZATD-UHFFFAOYSA-N 0 0 189.214 1.064 10 30 ADEERN N#C[C@@H](NC(=O)CC1CCC1)C1CC1 231292502 1169402756 /nfs/dbraw/zinc/40/27/56/1169402756.db2.gz VLNZZMZPPONFRH-SNVBAGLBSA-N 0 0 192.262 1.595 10 30 ADEERN N#C[C@H](NC(=O)CC1CCC1)C1CC1 231292506 1169402999 /nfs/dbraw/zinc/40/29/99/1169402999.db2.gz VLNZZMZPPONFRH-JTQLQIEISA-N 0 0 192.262 1.595 10 30 ADEERN C=C(C)CNc1nn(C)cc1[N+](=O)[O-] 231671151 1169403862 /nfs/dbraw/zinc/40/38/62/1169403862.db2.gz LXURJCXINXNPME-UHFFFAOYSA-N 0 0 196.210 1.316 10 30 ADEERN CC(C)(C)CNc1nccc(C#N)n1 231897630 1169405219 /nfs/dbraw/zinc/40/52/19/1169405219.db2.gz BIOPQGMBYYFKKP-UHFFFAOYSA-N 0 0 190.250 1.806 10 30 ADEERN C=CCCOCCNc1nncs1 231837791 1169405285 /nfs/dbraw/zinc/40/52/85/1169405285.db2.gz MEOBOZVYYATDJU-UHFFFAOYSA-N 0 0 199.279 1.543 10 30 ADEERN N#Cc1ccncc1Nc1cncnc1 232089635 1169405570 /nfs/dbraw/zinc/40/55/70/1169405570.db2.gz FONUOWWUOYZCIZ-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN C#CCNc1nnc2ccccc2n1 232318281 1169405707 /nfs/dbraw/zinc/40/57/07/1169405707.db2.gz KSMDNVALMNLKBC-UHFFFAOYSA-N 0 0 184.202 1.070 10 30 ADEERN N#Cc1cccnc1Nc1cncnc1 232089644 1169405925 /nfs/dbraw/zinc/40/59/25/1169405925.db2.gz NEGYDBDULBNSNX-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN C=CCCOCCNc1nc(C)no1 231836543 1169405987 /nfs/dbraw/zinc/40/59/87/1169405987.db2.gz KVMFJGFZTPYPQR-UHFFFAOYSA-N 0 0 197.238 1.383 10 30 ADEERN CC1(Nc2nccc(C#N)n2)CCC1 231905756 1169406211 /nfs/dbraw/zinc/40/62/11/1169406211.db2.gz AHPXNNAZSJYGIF-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN Cn1ccc(-c2ccc(O)c(C#N)c2)n1 231989448 1169406445 /nfs/dbraw/zinc/40/64/45/1169406445.db2.gz UKPUSJIHZWMOCG-UHFFFAOYSA-N 0 0 199.213 1.664 10 30 ADEERN N#Cc1cc(Nc2cncnc2)ccn1 232089671 1169406474 /nfs/dbraw/zinc/40/64/74/1169406474.db2.gz QGWVJGVLDATKDJ-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN N#Cc1ccc(Nc2cncnc2)cn1 232089660 1169406652 /nfs/dbraw/zinc/40/66/52/1169406652.db2.gz OQOGGXNHUHUXFE-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN N#Cc1ccnc(Nc2cncnc2)c1 232089664 1169406744 /nfs/dbraw/zinc/40/67/44/1169406744.db2.gz JEISUYVGUQTNKX-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN N#Cc1ncccc1Nc1cncnc1 232089632 1169406779 /nfs/dbraw/zinc/40/67/79/1169406779.db2.gz KYVXQAPPDVFICA-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN N#Cc1cccc(Nc2cncnc2)n1 232089589 1169406862 /nfs/dbraw/zinc/40/68/62/1169406862.db2.gz LGFSSJHFICYCHR-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN C=CCc1ccn(C)n1 231989213 1169406925 /nfs/dbraw/zinc/40/69/25/1169406925.db2.gz HNOVCQJHAZUQME-UHFFFAOYSA-N 0 0 122.171 1.149 10 30 ADEERN C#CCSCCNc1nc(C)no1 231956587 1169407013 /nfs/dbraw/zinc/40/70/13/1169407013.db2.gz SQOOSWQLTJBQTE-UHFFFAOYSA-N 0 0 197.263 1.156 10 30 ADEERN C#C[C@H](C)Nc1nnc2ccccc2n1 232319370 1169407361 /nfs/dbraw/zinc/40/73/61/1169407361.db2.gz WVBUTXWABQOAGZ-QMMMGPOBSA-N 0 0 198.229 1.458 10 30 ADEERN CCC(CC)CNC(=O)CCS 232870921 1169409242 /nfs/dbraw/zinc/40/92/42/1169409242.db2.gz IJNCYUXROQDNAJ-UHFFFAOYSA-N 0 0 189.324 1.859 10 30 ADEERN CC1(CNc2nnccc2C#N)CC1 232846369 1169409795 /nfs/dbraw/zinc/40/97/95/1169409795.db2.gz BFTFGKXZBJMFFX-UHFFFAOYSA-N 0 0 188.234 1.560 10 30 ADEERN CCN(CCC#N)c1cc(C)cnn1 233445509 1169411585 /nfs/dbraw/zinc/41/15/85/1169411585.db2.gz GCSBCAMKQUSURJ-UHFFFAOYSA-N 0 0 190.250 1.525 10 30 ADEERN C=C(C)CN(CC)C(=O)CCS 233429322 1169411779 /nfs/dbraw/zinc/41/17/79/1169411779.db2.gz MZERWZGRLKQARN-UHFFFAOYSA-N 0 0 187.308 1.731 10 30 ADEERN CCOC[C@H](C)OCCCC#N 233761205 1169411826 /nfs/dbraw/zinc/41/18/26/1169411826.db2.gz ROZUJMJTFLCLTP-VIFPVBQESA-N 0 0 171.240 1.732 10 30 ADEERN CCOC[C@@H](C)OCCC#N 233724269 1169411931 /nfs/dbraw/zinc/41/19/31/1169411931.db2.gz NTFVVPQIDYNWHO-MRVPVSSYSA-N 0 0 157.213 1.342 10 30 ADEERN CC[C@@H](CC#N)NCc1cccnn1 233870450 1169412290 /nfs/dbraw/zinc/41/22/90/1169412290.db2.gz FQWLZBJPDSDODV-VIFPVBQESA-N 0 0 190.250 1.258 10 30 ADEERN CC[C@@H](CC#N)[N@@H+]1CC[C@@H](OC)C1 233866741 1169412498 /nfs/dbraw/zinc/41/24/98/1169412498.db2.gz PVENGLFBSKMTTN-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN CCOC[C@@H](C)OCCCC#N 233725160 1169413061 /nfs/dbraw/zinc/41/30/61/1169413061.db2.gz ROZUJMJTFLCLTP-SECBINFHSA-N 0 0 171.240 1.732 10 30 ADEERN CCOC[C@H](C)OCCC#N 233760518 1169413405 /nfs/dbraw/zinc/41/34/05/1169413405.db2.gz NTFVVPQIDYNWHO-QMMMGPOBSA-N 0 0 157.213 1.342 10 30 ADEERN CC[C@H](CC#N)[NH2+]CC1(OC)CCC1 234038443 1169414532 /nfs/dbraw/zinc/41/45/32/1169414532.db2.gz HWWQTUIQCWEGRF-SNVBAGLBSA-N 0 0 196.294 1.837 10 30 ADEERN CCn1cc(-c2ccc(C#N)cn2)cn1 234263144 1169414840 /nfs/dbraw/zinc/41/48/40/1169414840.db2.gz LMDUZUCSBLWLOZ-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN C[C@@H](CC(F)(F)F)NCC#N 235155442 1169415363 /nfs/dbraw/zinc/41/53/63/1169415363.db2.gz GHZZPSMUMXLOAD-YFKPBYRVSA-N 0 0 166.146 1.440 10 30 ADEERN CC[C@H](CC#N)NCc1cccnn1 234003528 1169415522 /nfs/dbraw/zinc/41/55/22/1169415522.db2.gz FQWLZBJPDSDODV-SECBINFHSA-N 0 0 190.250 1.258 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)CC(F)(F)F 235084097 1169415621 /nfs/dbraw/zinc/41/56/21/1169415621.db2.gz VOZUZVRMWOYIAP-WDSKDSINSA-N 0 0 180.173 1.829 10 30 ADEERN C#C[C@@H](C)Oc1nc(C)ccc1C#N 235231369 1169417108 /nfs/dbraw/zinc/41/71/08/1169417108.db2.gz WPWBZXWLQANVMF-SECBINFHSA-N 0 0 186.214 1.662 10 30 ADEERN CC#CCO[C@H]1CCCCC1=O 238034057 1169417867 /nfs/dbraw/zinc/41/78/67/1169417867.db2.gz VPPJGHZATVTRAX-JTQLQIEISA-N 0 0 166.220 1.538 10 30 ADEERN CC#CCO[C@@H]1CCCCC1=O 238033836 1169417779 /nfs/dbraw/zinc/41/77/79/1169417779.db2.gz VPPJGHZATVTRAX-SNVBAGLBSA-N 0 0 166.220 1.538 10 30 ADEERN Cc1cccc(NC#N)c1C#N 235771023 1169418758 /nfs/dbraw/zinc/41/87/58/1169418758.db2.gz JRFMHMHJPIDQMQ-UHFFFAOYSA-N 0 0 157.176 1.760 10 30 ADEERN CC#CCO[C@@H](C)C(C)=O 238033748 1169418819 /nfs/dbraw/zinc/41/88/19/1169418819.db2.gz MIVZAHQCCKGRDV-QMMMGPOBSA-N 0 0 140.182 1.004 10 30 ADEERN CC#CCO[C@H](C)C(C)=O 238033983 1169419222 /nfs/dbraw/zinc/41/92/22/1169419222.db2.gz MIVZAHQCCKGRDV-MRVPVSSYSA-N 0 0 140.182 1.004 10 30 ADEERN COC(=O)Nc1ccc(C#N)nc1 238322914 1169420137 /nfs/dbraw/zinc/42/01/37/1169420137.db2.gz XBUMDBSJBZZPRP-UHFFFAOYSA-N 0 0 177.163 1.132 10 30 ADEERN C=CCc1cnc(OC)c(OC)c1 238396590 1169420194 /nfs/dbraw/zinc/42/01/94/1169420194.db2.gz VQBXJHLGLJFZAC-UHFFFAOYSA-N 0 0 179.219 1.827 10 30 ADEERN C=CCc1cncc(C(=O)OC)c1 238333862 1169420469 /nfs/dbraw/zinc/42/04/69/1169420469.db2.gz FRQORCBNTNXXOO-UHFFFAOYSA-N 0 0 177.203 1.597 10 30 ADEERN N#Cc1ccn(-c2ccccc2)c1N 238641102 1169421089 /nfs/dbraw/zinc/42/10/89/1169421089.db2.gz CTIFDLCJLXJNPS-UHFFFAOYSA-N 0 0 183.214 1.931 10 30 ADEERN C=CCOC(=O)NCc1ccncc1 242681353 1169424328 /nfs/dbraw/zinc/42/43/28/1169424328.db2.gz CUVXDZYQMAPNKJ-UHFFFAOYSA-N 0 0 192.218 1.494 10 30 ADEERN CO[C@@H]1CCC[C@@H](N(C)[C@H](C)C#N)C1 251047932 1169427264 /nfs/dbraw/zinc/42/72/64/1169427264.db2.gz RAFNRRZZARGYCR-GMTAPVOTSA-N 0 0 196.294 1.788 10 30 ADEERN C[C@@H](C#N)N(C)[C@H]1CCSC1 251045824 1169427367 /nfs/dbraw/zinc/42/73/67/1169427367.db2.gz QAQLHVVBBUHQNM-YUMQZZPRSA-N 0 0 170.281 1.336 10 30 ADEERN N#C[C@@H]1CCCN1C[C@H]1CCOC1 251099803 1169427679 /nfs/dbraw/zinc/42/76/79/1169427679.db2.gz JTJYOHLMSVSIST-ZJUUUORDSA-N 0 0 180.251 1.011 10 30 ADEERN C[C@H](C#N)N(C)[C@H]1CCSC1 251045822 1169427993 /nfs/dbraw/zinc/42/79/93/1169427993.db2.gz QAQLHVVBBUHQNM-SFYZADRCSA-N 0 0 170.281 1.336 10 30 ADEERN N#C[C@@H]1CCCN1C[C@H]1CCCO1 251211594 1169427998 /nfs/dbraw/zinc/42/79/98/1169427998.db2.gz LJECARQFLLJTPH-VHSXEESVSA-N 0 0 180.251 1.153 10 30 ADEERN CO[C@@H]1CCC[C@H](N(C)[C@H](C)C#N)C1 251047934 1169428093 /nfs/dbraw/zinc/42/80/93/1169428093.db2.gz RAFNRRZZARGYCR-OUAUKWLOSA-N 0 0 196.294 1.788 10 30 ADEERN CC[C@H](CC#N)N(C)[C@H]1CCOC1 251304189 1169428721 /nfs/dbraw/zinc/42/87/21/1169428721.db2.gz CCPNFNMDAVFBPN-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@@H](CC#N)N(C)[C@H]1CCOC1 251304187 1169429446 /nfs/dbraw/zinc/42/94/46/1169429446.db2.gz CCPNFNMDAVFBPN-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@@H](C)CN(C)[C@H](C)C#N 251949940 1169431068 /nfs/dbraw/zinc/43/10/68/1169431068.db2.gz UIASTAUGYIPHJM-RKDXNWHRSA-N 0 0 154.257 1.876 10 30 ADEERN CC[C@H](C)CN(C)[C@H](C)C#N 251949938 1169432065 /nfs/dbraw/zinc/43/20/65/1169432065.db2.gz UIASTAUGYIPHJM-DTWKUNHWSA-N 0 0 154.257 1.876 10 30 ADEERN C[C@@H](C#N)N(C)C[C@H]1CCCO1 252449100 1169432963 /nfs/dbraw/zinc/43/29/63/1169432963.db2.gz NYWRAMSTWBTAPU-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN N#CCN1CCC[C@@H]1[C@H]1CCC[C@H]1O 253091965 1169435334 /nfs/dbraw/zinc/43/53/34/1169435334.db2.gz KHLPHOILAPELCZ-GMTAPVOTSA-N 0 0 194.278 1.135 10 30 ADEERN N#CCCNC(=S)NC1CCCC1 253459902 1169435357 /nfs/dbraw/zinc/43/53/57/1169435357.db2.gz CUBULGNSEJIJKY-UHFFFAOYSA-N 0 0 197.307 1.307 10 30 ADEERN CSCC[C@@H](C)N(C)[C@H](C)C#N 253076197 1169435909 /nfs/dbraw/zinc/43/59/09/1169435909.db2.gz RBPOPRAIZGZQQP-RKDXNWHRSA-N 0 0 186.324 1.972 10 30 ADEERN CC(C)CNC(=S)NCCC#N 253465798 1169436119 /nfs/dbraw/zinc/43/61/19/1169436119.db2.gz OZWDFBCJZAELKS-UHFFFAOYSA-N 0 0 185.296 1.020 10 30 ADEERN N#CCN1CCC[C@@H]1[C@@H]1CCC[C@H]1O 253091966 1169436482 /nfs/dbraw/zinc/43/64/82/1169436482.db2.gz KHLPHOILAPELCZ-HBNTYKKESA-N 0 0 194.278 1.135 10 30 ADEERN CSCC[C@H](C)N(C)[C@H](C)C#N 253076196 1169437225 /nfs/dbraw/zinc/43/72/25/1169437225.db2.gz RBPOPRAIZGZQQP-DTWKUNHWSA-N 0 0 186.324 1.972 10 30 ADEERN N#CCN1CCC[C@@H]1[C@H]1CCC[C@@H]1O 253091967 1169437844 /nfs/dbraw/zinc/43/78/44/1169437844.db2.gz KHLPHOILAPELCZ-MXWKQRLJSA-N 0 0 194.278 1.135 10 30 ADEERN CCCOC(=O)N(C)CCC#N 258672389 1169438821 /nfs/dbraw/zinc/43/88/21/1169438821.db2.gz VMJJRLNAERBWEV-UHFFFAOYSA-N 0 0 170.212 1.378 10 30 ADEERN Cc1n[nH]cc1Nc1cc(C#N)ccn1 259634868 1169438888 /nfs/dbraw/zinc/43/88/88/1169438888.db2.gz GHCORVXHIDUSOS-UHFFFAOYSA-N 0 0 199.217 1.728 10 30 ADEERN N#Cc1cnccc1-c1cnoc1 259562703 1169438985 /nfs/dbraw/zinc/43/89/85/1169438985.db2.gz CNFHDXBMDNWJHB-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN Cn1cccc1CN1CCC[C@H]1C#N 259659581 1169439035 /nfs/dbraw/zinc/43/90/35/1169439035.db2.gz ADCCBQLXZPXWRG-JTQLQIEISA-N 0 0 189.262 1.513 10 30 ADEERN CC[C@H](C)N1CCOC[C@H]1C#N 259439632 1169439043 /nfs/dbraw/zinc/43/90/43/1169439043.db2.gz VBIFRDNXNZKZMW-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN CC(C)(C#N)NC1CCOCC1 258899139 1169439065 /nfs/dbraw/zinc/43/90/65/1169439065.db2.gz XQTNCOBMYPNURK-UHFFFAOYSA-N 0 0 168.240 1.057 10 30 ADEERN N#C[C@H]1COCCN1C1CCCC1 259448614 1169439076 /nfs/dbraw/zinc/43/90/76/1169439076.db2.gz VXILECODKOGQRV-JTQLQIEISA-N 0 0 180.251 1.153 10 30 ADEERN Cc1nc(C#N)cc(-c2cc[nH]n2)n1 259640343 1169439199 /nfs/dbraw/zinc/43/91/99/1169439199.db2.gz INLRQGDXJYGYHC-UHFFFAOYSA-N 0 0 185.190 1.047 10 30 ADEERN N#Cc1cnc(-c2cccc(O)c2)cn1 259684910 1169439249 /nfs/dbraw/zinc/43/92/49/1169439249.db2.gz LNTANBDFEGDBEB-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN CC(C)(C)CN1CCOC[C@@H]1C#N 259638150 1169439286 /nfs/dbraw/zinc/43/92/86/1169439286.db2.gz AVEHKBKHPTZKBU-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccc[nH]1 258897019 1169439391 /nfs/dbraw/zinc/43/93/91/1169439391.db2.gz XLJUOHFSJMTVSZ-QMMMGPOBSA-N 0 0 163.224 1.359 10 30 ADEERN Cc1oncc1-c1cnc(C#N)cn1 259657834 1169439447 /nfs/dbraw/zinc/43/94/47/1169439447.db2.gz JXTNZPXYYNIUKR-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN Cc1c(-c2cnc(C#N)cn2)cnn1C 259665942 1169439696 /nfs/dbraw/zinc/43/96/96/1169439696.db2.gz GHNSDCZQXUQCCZ-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN CC[C@H](C)N1CCOC[C@@H]1C#N 259439635 1169439779 /nfs/dbraw/zinc/43/97/79/1169439779.db2.gz VBIFRDNXNZKZMW-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN Cn1nnc(-c2ccccc2)c1C#N 259657983 1169439848 /nfs/dbraw/zinc/43/98/48/1169439848.db2.gz KAIFEHAZWYNTKK-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN Cc1c(CCC#N)cnn1C 259606289 1169439919 /nfs/dbraw/zinc/43/99/19/1169439919.db2.gz DGUOXZBHMBWVNW-UHFFFAOYSA-N 0 0 149.197 1.185 10 30 ADEERN Cc1cc(C#N)nc(-c2ccncc2)n1 259578197 1169440012 /nfs/dbraw/zinc/44/00/12/1169440012.db2.gz XCRHHDATXHZERW-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN Cc1n[nH]cc1-c1cc(C#N)cnn1 259626717 1169440031 /nfs/dbraw/zinc/44/00/31/1169440031.db2.gz HHRRHZLLOXRJCS-UHFFFAOYSA-N 0 0 185.190 1.047 10 30 ADEERN N#Cc1cc(-c2ccc(N)nc2)ccn1 259676410 1169440108 /nfs/dbraw/zinc/44/01/08/1169440108.db2.gz KXHVKBYCYSIDAU-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN CC[C@@H](C)N1CCOC[C@H]1C#N 259439637 1169440177 /nfs/dbraw/zinc/44/01/77/1169440177.db2.gz VBIFRDNXNZKZMW-RKDXNWHRSA-N 0 0 168.240 1.009 10 30 ADEERN N#CCc1cc(-c2ccncn2)ccn1 259680258 1169440191 /nfs/dbraw/zinc/44/01/91/1169440191.db2.gz LHIVCVSXJLNOPK-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN N#Cc1cnccc1Nc1cncnc1 259632699 1169440202 /nfs/dbraw/zinc/44/02/02/1169440202.db2.gz GCQLAMYBKPIKIW-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN CC(C)(C)CN1CCOC[C@H]1C#N 259638146 1169440247 /nfs/dbraw/zinc/44/02/47/1169440247.db2.gz AVEHKBKHPTZKBU-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN Cc1n[nH]c(C)c1-c1ccnc(C#N)c1 259632070 1169440227 /nfs/dbraw/zinc/44/02/27/1169440227.db2.gz HZFCTPSBZIOFEI-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN C[C@H](C#N)N(C)Cc1ccc[nH]1 258897016 1169440417 /nfs/dbraw/zinc/44/04/17/1169440417.db2.gz XLJUOHFSJMTVSZ-MRVPVSSYSA-N 0 0 163.224 1.359 10 30 ADEERN CC[C@@H](C)N1CCOC[C@@H]1C#N 259439629 1169440635 /nfs/dbraw/zinc/44/06/35/1169440635.db2.gz VBIFRDNXNZKZMW-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN N#Cc1cncc(-c2ccc(O)cc2)n1 259632061 1169440806 /nfs/dbraw/zinc/44/08/06/1169440806.db2.gz HYWXTZXCQANWLM-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#Cc1cnnc(-c2cscn2)c1 259682027 1169440767 /nfs/dbraw/zinc/44/07/67/1169440767.db2.gz MEDRWUWVHGLZSE-UHFFFAOYSA-N 0 0 188.215 1.472 10 30 ADEERN Cc1nc(C#N)cnc1-c1cccnc1 259680292 1169440836 /nfs/dbraw/zinc/44/08/36/1169440836.db2.gz LIAYBBXDBDOMSH-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN Cc1n[nH]cc1-c1ccnc(C#N)n1 259393831 1169440978 /nfs/dbraw/zinc/44/09/78/1169440978.db2.gz ASUJSSSGDVAABM-UHFFFAOYSA-N 0 0 185.190 1.047 10 30 ADEERN N#Cc1cnc(-c2ccncc2)cn1 259647023 1169440996 /nfs/dbraw/zinc/44/09/96/1169440996.db2.gz IZTIEUATBGOCIH-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN N#Cc1cc(-c2cncnc2)ccn1 259397366 1169441050 /nfs/dbraw/zinc/44/10/50/1169441050.db2.gz BCTMBDOJTRWCEW-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN Cn1cc(-c2ccncc2C#N)cn1 259782240 1169441612 /nfs/dbraw/zinc/44/16/12/1169441612.db2.gz WRUAIGILOLZFHW-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN N#C[C@@H]1CCN([C@@H]2CCCOC2)C1 259712065 1169441628 /nfs/dbraw/zinc/44/16/28/1169441628.db2.gz MEQOSWIIRWJNLW-VHSXEESVSA-N 0 0 180.251 1.011 10 30 ADEERN Cc1n[nH]c(C)c1-c1ccncc1C#N 259812182 1169441651 /nfs/dbraw/zinc/44/16/51/1169441651.db2.gz WCLULLFSFGECGY-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN Cc1cc(-c2ccncc2C#N)ncn1 259747041 1169441670 /nfs/dbraw/zinc/44/16/70/1169441670.db2.gz QRDPEXIGAMWDGX-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN Cn1cncc1-c1cccc(C#N)n1 259757304 1169441714 /nfs/dbraw/zinc/44/17/14/1169441714.db2.gz UOONHAWOIVCFFF-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN N#C[C@@H]1CCCN([C@H]2CCCOC2)C1 259730461 1169441739 /nfs/dbraw/zinc/44/17/39/1169441739.db2.gz PDRAXWBBGOGFLE-QWRGUYRKSA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@H]1CCCCN1[C@@H]1CCSC1 259836448 1169441796 /nfs/dbraw/zinc/44/17/96/1169441796.db2.gz YDJMQSXGAGAUGK-NXEZZACHSA-N 0 0 196.319 1.870 10 30 ADEERN N#Cc1cnc(-c2cncs2)cn1 259755484 1169441800 /nfs/dbraw/zinc/44/18/00/1169441800.db2.gz UJXWMGVLTPFZEX-UHFFFAOYSA-N 0 0 188.215 1.472 10 30 ADEERN N#CCCc1cnoc1 259764882 1169441814 /nfs/dbraw/zinc/44/18/14/1169441814.db2.gz GARVMRQJUDPFNM-UHFFFAOYSA-N 0 0 122.127 1.131 10 30 ADEERN CCC(CC)N1CCOC[C@@H]1C#N 259753898 1169441821 /nfs/dbraw/zinc/44/18/21/1169441821.db2.gz PZBJVOIJHXHSLY-JTQLQIEISA-N 0 0 182.267 1.399 10 30 ADEERN Cn1cnc(-c2ccnc(C#N)c2)c1 259743304 1169441862 /nfs/dbraw/zinc/44/18/62/1169441862.db2.gz SFGBLFJUEBZNCN-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN Cc1c(-c2cccc(C#N)n2)cnn1C 259747029 1169441934 /nfs/dbraw/zinc/44/19/34/1169441934.db2.gz QQVBRWUOSMSCKY-UHFFFAOYSA-N 0 0 198.229 1.662 10 30 ADEERN N#C[C@@H]1CCCCN1[C@H]1CCCOC1 259841286 1169441994 /nfs/dbraw/zinc/44/19/94/1169441994.db2.gz YNKMCOKKQIEOTK-QWRGUYRKSA-N 0 0 194.278 1.543 10 30 ADEERN N#C[C@@H]1CCCN1C1CCSCC1 259802034 1169442016 /nfs/dbraw/zinc/44/20/16/1169442016.db2.gz VGXXLWLBKLSWRX-JTQLQIEISA-N 0 0 196.319 1.870 10 30 ADEERN Cc1n[nH]cc1CCCC#N 259859878 1169442053 /nfs/dbraw/zinc/44/20/53/1169442053.db2.gz SFOXXRODGRCQHW-UHFFFAOYSA-N 0 0 149.197 1.564 10 30 ADEERN Cc1n[nH]cc1-c1cccc(C#N)n1 259685884 1169442099 /nfs/dbraw/zinc/44/20/99/1169442099.db2.gz MPGIZZIBAQQTQP-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN N#CCc1cncc(-c2ccncc2)n1 259766289 1169442116 /nfs/dbraw/zinc/44/21/16/1169442116.db2.gz SACLTBBAWRUUCR-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN Cc1nocc1CCC#N 259856635 1169442134 /nfs/dbraw/zinc/44/21/34/1169442134.db2.gz RPYCTAMTWOTZIO-UHFFFAOYSA-N 0 0 136.154 1.439 10 30 ADEERN N#CCCCc1cncs1 259786361 1169442149 /nfs/dbraw/zinc/44/21/49/1169442149.db2.gz IFWXQUGEWITOEJ-UHFFFAOYSA-N 0 0 152.222 1.989 10 30 ADEERN N#C[C@H]1CCCCN1[C@H]1CCSC1 259836452 1169442176 /nfs/dbraw/zinc/44/21/76/1169442176.db2.gz YDJMQSXGAGAUGK-ZJUUUORDSA-N 0 0 196.319 1.870 10 30 ADEERN N#Cc1cnccc1-c1ccc(N)nc1 259792669 1169442188 /nfs/dbraw/zinc/44/21/88/1169442188.db2.gz UQUOSSGMOJLCLJ-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1cnccc1Nc1cnccn1 259851203 1169442244 /nfs/dbraw/zinc/44/22/44/1169442244.db2.gz ZNONXOOWMGEPFG-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN Cc1nnc(-c2cccc(C#N)n2)o1 259736486 1169442259 /nfs/dbraw/zinc/44/22/59/1169442259.db2.gz RKYBCATYWRMZJF-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN N#Cc1ccnc(Nc2ccncn2)c1 259781015 1169442270 /nfs/dbraw/zinc/44/22/70/1169442270.db2.gz SDRHBHOMOLVRMX-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN Cn1nccc1Nc1ccncc1C#N 259724429 1169442290 /nfs/dbraw/zinc/44/22/90/1169442290.db2.gz NFLYQELOTSDHAH-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN N#Cc1cnccc1-c1cncnc1 259803000 1169442322 /nfs/dbraw/zinc/44/23/22/1169442322.db2.gz YSXOWLWVRKHOFL-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN N#CCCc1ccc2c(c1)NC(=O)C2 259719577 1169442329 /nfs/dbraw/zinc/44/23/29/1169442329.db2.gz PTJSDNYTLXPFDB-UHFFFAOYSA-N 0 0 186.214 1.637 10 30 ADEERN Cn1ccc(-c2ccnc(C#N)c2)n1 259708447 1169442365 /nfs/dbraw/zinc/44/23/65/1169442365.db2.gz OQCAQGWIWSCMQT-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN N#Cc1cccc(Nc2ccncn2)n1 259747051 1169442392 /nfs/dbraw/zinc/44/23/92/1169442392.db2.gz PJGWMMAHLZROGE-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN N#C[C@@H]1CCCCN1[C@H]1CCSC1 259836449 1169442396 /nfs/dbraw/zinc/44/23/96/1169442396.db2.gz YDJMQSXGAGAUGK-UWVGGRQHSA-N 0 0 196.319 1.870 10 30 ADEERN Cc1oncc1CCC#N 259804487 1169442402 /nfs/dbraw/zinc/44/24/02/1169442402.db2.gz KIAYXQCNNNOLPU-UHFFFAOYSA-N 0 0 136.154 1.439 10 30 ADEERN Cc1ncc(-c2ccncc2C#N)cn1 259716124 1169442424 /nfs/dbraw/zinc/44/24/24/1169442424.db2.gz OBCJVIXNECAROB-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN Cn1ccc(-c2ccnc(CC#N)c2)n1 259856235 1169442459 /nfs/dbraw/zinc/44/24/59/1169442459.db2.gz ZQGIHOYNUGLXON-UHFFFAOYSA-N 0 0 198.229 1.548 10 30 ADEERN Cc1cc(-c2ccnc(C#N)c2)ncn1 259833192 1169442517 /nfs/dbraw/zinc/44/25/17/1169442517.db2.gz XUKLJZJWRLGAHY-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN Cc1n[nH]cc1-c1ccnc(C#N)c1 259704990 1169442693 /nfs/dbraw/zinc/44/26/93/1169442693.db2.gz OHBJPVZIGDOOOB-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN N#C[C@@H]1CCCCN1[C@@H]1CCSC1 259836450 1169442727 /nfs/dbraw/zinc/44/27/27/1169442727.db2.gz YDJMQSXGAGAUGK-VHSXEESVSA-N 0 0 196.319 1.870 10 30 ADEERN CCC(CC)N1CCOC[C@H]1C#N 259753905 1169442736 /nfs/dbraw/zinc/44/27/36/1169442736.db2.gz PZBJVOIJHXHSLY-SNVBAGLBSA-N 0 0 182.267 1.399 10 30 ADEERN N#Cc1cnnc(-c2ccccc2O)c1 259786100 1169442765 /nfs/dbraw/zinc/44/27/65/1169442765.db2.gz UGIVDMSGLKZYJK-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#Cc1cnc(-c2nccs2)cn1 259761628 1169442793 /nfs/dbraw/zinc/44/27/93/1169442793.db2.gz UZDQKJJNNCFLEK-UHFFFAOYSA-N 0 0 188.215 1.472 10 30 ADEERN CC(C)(C)CN1CCO[C@@H](C#N)C1 259745418 1169442933 /nfs/dbraw/zinc/44/29/33/1169442933.db2.gz PGWFJFMIOXULLG-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN Cn1cc(-c2cccc(C#N)n2)cn1 259763627 1169442969 /nfs/dbraw/zinc/44/29/69/1169442969.db2.gz VDMYEMSGFXXKDF-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN N#C[C@H]1CCN([C@@H]2CCCOC2)C1 259712058 1169442986 /nfs/dbraw/zinc/44/29/86/1169442986.db2.gz MEQOSWIIRWJNLW-NXEZZACHSA-N 0 0 180.251 1.011 10 30 ADEERN Cc1nc(-c2cn[nH]c2)ccc1C#N 259809451 1169443005 /nfs/dbraw/zinc/44/30/05/1169443005.db2.gz ZKCWBNLTBBXMAA-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN N#Cc1cncc(-c2cccc(O)c2)n1 259798336 1169443030 /nfs/dbraw/zinc/44/30/30/1169443030.db2.gz VBKZKWMESHLGOK-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#C[C@@H]1CCN([C@H]2CCCOC2)C1 259712061 1169443051 /nfs/dbraw/zinc/44/30/51/1169443051.db2.gz MEQOSWIIRWJNLW-UWVGGRQHSA-N 0 0 180.251 1.011 10 30 ADEERN Cc1nocc1-c1ncccc1C#N 259814679 1169443059 /nfs/dbraw/zinc/44/30/59/1169443059.db2.gz ZZMKECOSSUBFBN-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN CC(C)(C)CN1CCO[C@H](C#N)C1 259745416 1169443071 /nfs/dbraw/zinc/44/30/71/1169443071.db2.gz PGWFJFMIOXULLG-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN N#CCc1cc(-c2cnoc2)ccn1 259737827 1169443076 /nfs/dbraw/zinc/44/30/76/1169443076.db2.gz RSZVQIRWKXTSGP-UHFFFAOYSA-N 0 0 185.186 1.803 10 30 ADEERN N#Cc1cncc(-c2cncs2)n1 259692772 1169443089 /nfs/dbraw/zinc/44/30/89/1169443089.db2.gz NHYFZEHTRJCMLT-UHFFFAOYSA-N 0 0 188.215 1.472 10 30 ADEERN CN(CC#N)[C@H]1CCCSC1 259864286 1169443094 /nfs/dbraw/zinc/44/30/94/1169443094.db2.gz GTRGSZKVBQUGOB-QMMMGPOBSA-N 0 0 170.281 1.337 10 30 ADEERN N#CCCc1cnc(C2CC2)nc1 259835922 1169443115 /nfs/dbraw/zinc/44/31/15/1169443115.db2.gz RYKAYQOUELVSJC-UHFFFAOYSA-N 0 0 173.219 1.810 10 30 ADEERN N#Cc1cnnc(-c2cccnc2)c1 259806203 1169443172 /nfs/dbraw/zinc/44/31/72/1169443172.db2.gz ZBZVJBXQVNVPHJ-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN N#C[C@H]1CCCN([C@H]2CCCOC2)C1 259730458 1169443179 /nfs/dbraw/zinc/44/31/79/1169443179.db2.gz PDRAXWBBGOGFLE-MNOVXSKESA-N 0 0 194.278 1.401 10 30 ADEERN Cn1ccc(-c2ccncc2C#N)n1 259789508 1169443224 /nfs/dbraw/zinc/44/32/24/1169443224.db2.gz XJHLRNFZNFJDBJ-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN Cc1ncncc1-c1ccncc1C#N 259716048 1169443276 /nfs/dbraw/zinc/44/32/76/1169443276.db2.gz NZGPDIOPQBNVAF-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN N#CCc1cncc(-c2cccnc2)n1 259714281 1169443283 /nfs/dbraw/zinc/44/32/83/1169443283.db2.gz NVUZVLCTGNTQHQ-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN N#C[C@H]1CCN([C@H]2CCCOC2)C1 259712069 1169443528 /nfs/dbraw/zinc/44/35/28/1169443528.db2.gz MEQOSWIIRWJNLW-ZJUUUORDSA-N 0 0 180.251 1.011 10 30 ADEERN N#Cc1cnc(-c2ccccc2O)cn1 259847850 1169443567 /nfs/dbraw/zinc/44/35/67/1169443567.db2.gz YZKYBYQJHWXFSJ-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN Cc1n[nH]cc1-c1ccncc1C#N 259726207 1169443577 /nfs/dbraw/zinc/44/35/77/1169443577.db2.gz QNJBEFRMANNKOR-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN CN(CC#N)C1CCSCC1 259819951 1169443589 /nfs/dbraw/zinc/44/35/89/1169443589.db2.gz QGHKIOWJUFHLMT-UHFFFAOYSA-N 0 0 170.281 1.337 10 30 ADEERN Cc1nn(C)cc1CCCC#N 259847875 1169443722 /nfs/dbraw/zinc/44/37/22/1169443722.db2.gz TVIHMXMYGMDPAJ-UHFFFAOYSA-N 0 0 163.224 1.575 10 30 ADEERN N#Cc1cc(-c2cncs2)ncn1 259775818 1169443738 /nfs/dbraw/zinc/44/37/38/1169443738.db2.gz WBZKIVJYVOZXJA-UHFFFAOYSA-N 0 0 188.215 1.472 10 30 ADEERN N#Cc1cncc(-c2ccccc2O)n1 259716095 1169443806 /nfs/dbraw/zinc/44/38/06/1169443806.db2.gz OABRDZKHKLVOIP-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN Cc1nn(C)cc1-c1cc(C#N)cnn1 259870660 1169443821 /nfs/dbraw/zinc/44/38/21/1169443821.db2.gz NMROCEBCAGZVNZ-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN CCn1nnc(-c2ccccc2)c1C#N 259833300 1169443832 /nfs/dbraw/zinc/44/38/32/1169443832.db2.gz XVLPRRXFKYJWCQ-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN N#Cc1cnccc1Nc1ccncn1 259686351 1169443847 /nfs/dbraw/zinc/44/38/47/1169443847.db2.gz KASIHKHYNNTIBR-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN N#Cc1cccnc1-c1cc[nH]n1 259815342 1169443874 /nfs/dbraw/zinc/44/38/74/1169443874.db2.gz AMLQLXYGCAFMMD-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN Cc1cc(-c2cncc(C#N)n2)n(C)n1 259836554 1169443887 /nfs/dbraw/zinc/44/38/87/1169443887.db2.gz KGBXKLISXVYHKF-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN CN(CC#N)[C@@H]1CCCSC1 259864279 1169443968 /nfs/dbraw/zinc/44/39/68/1169443968.db2.gz GTRGSZKVBQUGOB-MRVPVSSYSA-N 0 0 170.281 1.337 10 30 ADEERN Cc1nccc(-c2ccnc(C#N)c2)n1 259823415 1169443989 /nfs/dbraw/zinc/44/39/89/1169443989.db2.gz WYILHTNCYMHZCG-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN Cc1nn(C)cc1-c1cccc(C#N)n1 259821804 1169444008 /nfs/dbraw/zinc/44/40/08/1169444008.db2.gz WURDUOQZTNYNMP-UHFFFAOYSA-N 0 0 198.229 1.662 10 30 ADEERN N#C[C@H]1CCCCN1[C@H]1CCCOC1 259841283 1169444041 /nfs/dbraw/zinc/44/40/41/1169444041.db2.gz YNKMCOKKQIEOTK-MNOVXSKESA-N 0 0 194.278 1.543 10 30 ADEERN N#Cc1cc(Nc2ccncn2)ccn1 259797837 1169444110 /nfs/dbraw/zinc/44/41/10/1169444110.db2.gz ULMYZGQOEUGXAG-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN N#C[C@@H]1CCCN1Cc1ccc[nH]1 259907820 1169444800 /nfs/dbraw/zinc/44/48/00/1169444800.db2.gz YUJGLGKGHBDNLT-JTQLQIEISA-N 0 0 175.235 1.503 10 30 ADEERN CC(C)OCc1cncc(C#N)c1 260107928 1169444865 /nfs/dbraw/zinc/44/48/65/1169444865.db2.gz JWXCGVNJXQSMPL-UHFFFAOYSA-N 0 0 176.219 1.878 10 30 ADEERN Cc1c(-c2cc(C#N)ncn2)cnn1C 259991459 1169444910 /nfs/dbraw/zinc/44/49/10/1169444910.db2.gz WXCSHCMFAONVLE-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN Cc1c(-c2cncc(C#N)n2)cnn1C 259935247 1169444915 /nfs/dbraw/zinc/44/49/15/1169444915.db2.gz SGGBRYSWWCKJAQ-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN N#CCCc1ccc(F)c(CO)c1 259980297 1169445080 /nfs/dbraw/zinc/44/50/80/1169445080.db2.gz CQVJZBIIYNFHFJ-UHFFFAOYSA-N 0 0 179.194 1.774 10 30 ADEERN Cn1nccc1Cc1ccccc1C#N 260052780 1169445094 /nfs/dbraw/zinc/44/50/94/1169445094.db2.gz DXCRWHMCFFBWAF-UHFFFAOYSA-N 0 0 197.241 1.883 10 30 ADEERN Cc1nc(C#N)cc(-c2cnn(C)c2)n1 259967665 1169445211 /nfs/dbraw/zinc/44/52/11/1169445211.db2.gz VEUXYMWUKFCFES-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN COC(=O)NCc1ccc(C#N)s1 259952617 1169445219 /nfs/dbraw/zinc/44/52/19/1169445219.db2.gz CCRNGDHREVPKFD-UHFFFAOYSA-N 0 0 196.231 1.476 10 30 ADEERN Cc1nn(C)cc1-c1cc(C#N)ncn1 260021814 1169445277 /nfs/dbraw/zinc/44/52/77/1169445277.db2.gz YRUBCGKWMQVSOT-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN N#CCCc1ccc(=O)[nH]c1 259932003 1169445285 /nfs/dbraw/zinc/44/52/85/1169445285.db2.gz ATWDERFKTGPHQW-UHFFFAOYSA-N 0 0 148.165 1.243 10 30 ADEERN Cc1oncc1CCCC#N 259890380 1169445298 /nfs/dbraw/zinc/44/52/98/1169445298.db2.gz WHGNKTZBHGHZKC-UHFFFAOYSA-N 0 0 150.181 1.829 10 30 ADEERN N#CCc1nnc(C2CCOCC2)o1 260121688 1169445320 /nfs/dbraw/zinc/44/53/20/1169445320.db2.gz IOWLFTDIMHSSAS-UHFFFAOYSA-N 0 0 193.206 1.030 10 30 ADEERN N#CCCc1cc(F)ccc1N 260011830 1169445336 /nfs/dbraw/zinc/44/53/36/1169445336.db2.gz KMBORZIWCZBAPE-UHFFFAOYSA-N 0 0 164.183 1.864 10 30 ADEERN Cc1cc(CN2CC[C@@H](C#N)C2)[nH]n1 260136305 1169445391 /nfs/dbraw/zinc/44/53/91/1169445391.db2.gz RLQQQJUBANBNCN-VIFPVBQESA-N 0 0 190.250 1.064 10 30 ADEERN C[N@@H+]1CC[C@H](N2CCCC[C@@H]2C#N)C1 259923835 1169445401 /nfs/dbraw/zinc/44/54/01/1169445401.db2.gz KCUWNLIJMKAECR-MNOVXSKESA-N 0 0 193.294 1.069 10 30 ADEERN C[N@@H+]1CC[C@@H](N2CCCC[C@H]2C#N)C1 259923843 1169445438 /nfs/dbraw/zinc/44/54/38/1169445438.db2.gz KCUWNLIJMKAECR-WDEREUQCSA-N 0 0 193.294 1.069 10 30 ADEERN Cc1n[nH]cc1CN1CC[C@@H](C#N)C1 259891124 1169445502 /nfs/dbraw/zinc/44/55/02/1169445502.db2.gz DZFRQNFWZYPJMM-VIFPVBQESA-N 0 0 190.250 1.064 10 30 ADEERN N#C[C@@H]1CCCN1[C@H]1CCCOC1 260116536 1169445558 /nfs/dbraw/zinc/44/55/58/1169445558.db2.gz RHBGRZSYHDEZRP-UWVGGRQHSA-N 0 0 180.251 1.153 10 30 ADEERN N#CCCC1=CCOCC1 260134115 1169445591 /nfs/dbraw/zinc/44/55/91/1169445591.db2.gz OOBPVRCUCMYQQH-UHFFFAOYSA-N 0 0 137.182 1.637 10 30 ADEERN N#CCCc1cc(CO)ccc1F 259965818 1169445624 /nfs/dbraw/zinc/44/56/24/1169445624.db2.gz BOLUNBANWAWDNA-UHFFFAOYSA-N 0 0 179.194 1.774 10 30 ADEERN Cc1cc(CN2CC[C@H](C#N)C2)[nH]n1 260136303 1169445642 /nfs/dbraw/zinc/44/56/42/1169445642.db2.gz RLQQQJUBANBNCN-SECBINFHSA-N 0 0 190.250 1.064 10 30 ADEERN N#CCCCc1ccncn1 260131224 1169445718 /nfs/dbraw/zinc/44/57/18/1169445718.db2.gz HAQCCGFRBOSGDR-UHFFFAOYSA-N 0 0 147.181 1.323 10 30 ADEERN N#Cc1cc(-c2cn[nH]c2)ccn1 259921635 1169445764 /nfs/dbraw/zinc/44/57/64/1169445764.db2.gz ZZAGOBDULMXZHN-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN C[C@H](C#N)N(C)C1CCSCC1 259874845 1169445887 /nfs/dbraw/zinc/44/58/87/1169445887.db2.gz HKNLEKGDIQETOS-MRVPVSSYSA-N 0 0 184.308 1.726 10 30 ADEERN Cc1c(CCCC#N)cnn1C 259877089 1169445974 /nfs/dbraw/zinc/44/59/74/1169445974.db2.gz WHPLHEGOHFVHMO-UHFFFAOYSA-N 0 0 163.224 1.575 10 30 ADEERN Cc1n[nH]cc1CN1CC[C@H](C#N)C1 259891119 1169446026 /nfs/dbraw/zinc/44/60/26/1169446026.db2.gz DZFRQNFWZYPJMM-SECBINFHSA-N 0 0 190.250 1.064 10 30 ADEERN C[N@@H+]1CC[C@@H](N2CCCC[C@@H]2C#N)C1 259923832 1169446230 /nfs/dbraw/zinc/44/62/30/1169446230.db2.gz KCUWNLIJMKAECR-GHMZBOCLSA-N 0 0 193.294 1.069 10 30 ADEERN N#C[C@@H]1CCN(Cc2cncs2)C1 259911839 1169446266 /nfs/dbraw/zinc/44/62/66/1169446266.db2.gz GLCRQQAHZNIJSJ-QMMMGPOBSA-N 0 0 193.275 1.489 10 30 ADEERN COC(=O)NCc1csc(C#N)c1 260007540 1169446275 /nfs/dbraw/zinc/44/62/75/1169446275.db2.gz GKGOMOMSFHBYQE-UHFFFAOYSA-N 0 0 196.231 1.476 10 30 ADEERN CC(C)N1CC(OCCC#N)C1 259991996 1169446296 /nfs/dbraw/zinc/44/62/96/1169446296.db2.gz IHTPZKJUIBGXBO-UHFFFAOYSA-N 0 0 168.240 1.009 10 30 ADEERN N#Cc1cnccc1-c1cc[nH]n1 259989768 1169446327 /nfs/dbraw/zinc/44/63/27/1169446327.db2.gz HXSGSIYLCCHYON-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN N#C[C@H]1CCN(Cc2cncs2)C1 259911835 1169446410 /nfs/dbraw/zinc/44/64/10/1169446410.db2.gz GLCRQQAHZNIJSJ-MRVPVSSYSA-N 0 0 193.275 1.489 10 30 ADEERN N#Cc1cnnc(-c2ccc(O)cc2)c1 260035313 1169446417 /nfs/dbraw/zinc/44/64/17/1169446417.db2.gz NJMPHNUKWNSQOZ-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN Cc1nnc(-c2ccnc(C#N)c2)o1 260077344 1169446393 /nfs/dbraw/zinc/44/63/93/1169446393.db2.gz GCXQZUABIUQHJM-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN N#Cc1cnnc(-c2ccncc2)c1 259924385 1169446400 /nfs/dbraw/zinc/44/64/00/1169446400.db2.gz DLHYCCCBPYQZIG-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN C[C@@H](C#N)N(C)C1CCSCC1 259874850 1169446539 /nfs/dbraw/zinc/44/65/39/1169446539.db2.gz HKNLEKGDIQETOS-QMMMGPOBSA-N 0 0 184.308 1.726 10 30 ADEERN C[N@@H+]1CC[C@H](N2CCCC[C@H]2C#N)C1 259923840 1169446600 /nfs/dbraw/zinc/44/66/00/1169446600.db2.gz KCUWNLIJMKAECR-QWRGUYRKSA-N 0 0 193.294 1.069 10 30 ADEERN N#CCCCc1ccc(C(N)=O)cc1 259953112 1169446691 /nfs/dbraw/zinc/44/66/91/1169446691.db2.gz AMMNEGIUJVBIHT-UHFFFAOYSA-N 0 0 188.230 1.632 10 30 ADEERN N#CCCc1cnc(N2CCC2)nc1 259975921 1169446707 /nfs/dbraw/zinc/44/67/07/1169446707.db2.gz DQAZERUTLSOIBJ-UHFFFAOYSA-N 0 0 188.234 1.143 10 30 ADEERN Cc1coc(CN2CC[C@@H](C#N)C2)n1 260101842 1169446713 /nfs/dbraw/zinc/44/67/13/1169446713.db2.gz QAPFGYYSJLJMEG-VIFPVBQESA-N 0 0 191.234 1.329 10 30 ADEERN Cc1coc(CN2CC[C@H](C#N)C2)n1 260101837 1169446727 /nfs/dbraw/zinc/44/67/27/1169446727.db2.gz QAPFGYYSJLJMEG-SECBINFHSA-N 0 0 191.234 1.329 10 30 ADEERN COC(=O)NCc1ccc(C#N)o1 260001768 1169446797 /nfs/dbraw/zinc/44/67/97/1169446797.db2.gz ITNQNGBUOOAYJI-UHFFFAOYSA-N 0 0 180.163 1.007 10 30 ADEERN N#CCCc1ncccc1F 260035432 1169446812 /nfs/dbraw/zinc/44/68/12/1169446812.db2.gz KVXAMAKMYLGOPK-UHFFFAOYSA-N 0 0 150.156 1.677 10 30 ADEERN N#CCCc1cccc(F)c1O 260398375 1169447423 /nfs/dbraw/zinc/44/74/23/1169447423.db2.gz KSJXAMRLBBULMZ-UHFFFAOYSA-N 0 0 165.167 1.987 10 30 ADEERN Cc1ncc(CCC#N)cn1 260526557 1169447452 /nfs/dbraw/zinc/44/74/52/1169447452.db2.gz RJWCSKVESMKKQT-UHFFFAOYSA-N 0 0 147.181 1.241 10 30 ADEERN N#CCCc1cnn([C@H]2CCOC2)c1 260598330 1169447580 /nfs/dbraw/zinc/44/75/80/1169447580.db2.gz AWHZYYHOPRDJNG-JTQLQIEISA-N 0 0 191.234 1.301 10 30 ADEERN Cc1ncc(CN2CC[C@@H](C#N)C2)o1 260294143 1169447803 /nfs/dbraw/zinc/44/78/03/1169447803.db2.gz YWPKFBFTBWAOHG-VIFPVBQESA-N 0 0 191.234 1.329 10 30 ADEERN N#C[C@@H]1CCCN1[C@@H]1CCSC1 260162193 1169447874 /nfs/dbraw/zinc/44/78/74/1169447874.db2.gz TVIVVQNONWGNRC-DTWKUNHWSA-N 0 0 182.292 1.480 10 30 ADEERN N#CCCc1ccc2nccn2c1 260506319 1169448041 /nfs/dbraw/zinc/44/80/41/1169448041.db2.gz QLHXWOTUTXMNDV-UHFFFAOYSA-N 0 0 171.203 1.790 10 30 ADEERN Cc1ncc(CN2CC[C@H](C#N)C2)o1 260294140 1169448104 /nfs/dbraw/zinc/44/81/04/1169448104.db2.gz YWPKFBFTBWAOHG-SECBINFHSA-N 0 0 191.234 1.329 10 30 ADEERN N#CCCc1cccc(CCO)c1 260226921 1169448307 /nfs/dbraw/zinc/44/83/07/1169448307.db2.gz JRJJZXBRFSLYQU-UHFFFAOYSA-N 0 0 175.231 1.678 10 30 ADEERN N#CC1CN(CC2CCC2)C1 260440675 1169448356 /nfs/dbraw/zinc/44/83/56/1169448356.db2.gz DOBISYVFPJBSCP-UHFFFAOYSA-N 0 0 150.225 1.242 10 30 ADEERN N#CCCc1ccn2ccnc2c1 260382162 1169448423 /nfs/dbraw/zinc/44/84/23/1169448423.db2.gz JVICROXYRREANO-UHFFFAOYSA-N 0 0 171.203 1.790 10 30 ADEERN CC1(CN2CCCC[C@H]2C#N)COC1 260423302 1169448487 /nfs/dbraw/zinc/44/84/87/1169448487.db2.gz CSTYKGSYFVMVPQ-JTQLQIEISA-N 0 0 194.278 1.401 10 30 ADEERN Cc1cncc(CCC#N)c1 260518083 1169448512 /nfs/dbraw/zinc/44/85/12/1169448512.db2.gz QWMNHWICLJIURZ-UHFFFAOYSA-N 0 0 146.193 1.846 10 30 ADEERN CC(C)Oc1cc(C#N)n(C)n1 260200918 1169448567 /nfs/dbraw/zinc/44/85/67/1169448567.db2.gz VKSVYGVPOQKJAV-UHFFFAOYSA-N 0 0 165.196 1.079 10 30 ADEERN N#Cc1cncc(-c2cccnc2)n1 260447589 1169448609 /nfs/dbraw/zinc/44/86/09/1169448609.db2.gz SMTNNMNTJYBPNX-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN C[C@@H](C#N)N(C)[C@H]1CCCOC1 260175192 1169448634 /nfs/dbraw/zinc/44/86/34/1169448634.db2.gz ULFIPWZDNWUING-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@@H](OCCC#N)C1CC1 260303442 1169448837 /nfs/dbraw/zinc/44/88/37/1169448837.db2.gz BHLKDRKOYHCPSH-SSDOTTSWSA-N 0 0 139.198 1.715 10 30 ADEERN N#CCCc1cnn([C@@H]2CCOC2)c1 260598339 1169448843 /nfs/dbraw/zinc/44/88/43/1169448843.db2.gz AWHZYYHOPRDJNG-SNVBAGLBSA-N 0 0 191.234 1.301 10 30 ADEERN N#C[C@@H]1CCCN1[C@H]1CCCSC1 260171507 1169448930 /nfs/dbraw/zinc/44/89/30/1169448930.db2.gz UGKBRDRDVATYLR-UWVGGRQHSA-N 0 0 196.319 1.870 10 30 ADEERN N#Cc1ccnc(-c2cc[nH]n2)c1 260218392 1169449005 /nfs/dbraw/zinc/44/90/05/1169449005.db2.gz WRQCOURDMOPPIB-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN N#C[C@@H]1CCCN1[C@@H]1CCCSC1 260171516 1169449045 /nfs/dbraw/zinc/44/90/45/1169449045.db2.gz UGKBRDRDVATYLR-VHSXEESVSA-N 0 0 196.319 1.870 10 30 ADEERN N#Cc1cc(F)ccc1CCO 260319713 1169449103 /nfs/dbraw/zinc/44/91/03/1169449103.db2.gz YIPRNMUXUKHYCX-UHFFFAOYSA-N 0 0 165.167 1.232 10 30 ADEERN CC(=O)NCc1ccc(C#N)s1 260175475 1169449112 /nfs/dbraw/zinc/44/91/12/1169449112.db2.gz SZUSKSBXQFGRJM-UHFFFAOYSA-N 0 0 180.232 1.256 10 30 ADEERN C[C@H](C#N)N(C)[C@H]1CCCOC1 260175190 1169449130 /nfs/dbraw/zinc/44/91/30/1169449130.db2.gz ULFIPWZDNWUING-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN COc1ccncc1CCC#N 260299209 1169449243 /nfs/dbraw/zinc/44/92/43/1169449243.db2.gz BEPCEGTVFQSWHN-UHFFFAOYSA-N 0 0 162.192 1.546 10 30 ADEERN Cn1cnc(-c2ccccc2C#N)c1 260595159 1169449251 /nfs/dbraw/zinc/44/92/51/1169449251.db2.gz WADJNTLHFPHLIE-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN N#Cc1cccc(-c2ccncn2)n1 260238363 1169449344 /nfs/dbraw/zinc/44/93/44/1169449344.db2.gz XUJBFYZIGUEZLD-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN N#CCCc1cc(N)ccc1F 260264140 1169449384 /nfs/dbraw/zinc/44/93/84/1169449384.db2.gz ZIUWOKGCYOXCLR-UHFFFAOYSA-N 0 0 164.183 1.864 10 30 ADEERN CC1(CN2CCCC[C@@H]2C#N)COC1 260423305 1169449362 /nfs/dbraw/zinc/44/93/62/1169449362.db2.gz CSTYKGSYFVMVPQ-SNVBAGLBSA-N 0 0 194.278 1.401 10 30 ADEERN Cn1nccc1Cc1ccc(C#N)cc1 260362779 1169449459 /nfs/dbraw/zinc/44/94/59/1169449459.db2.gz XGIROACJJQFIAR-UHFFFAOYSA-N 0 0 197.241 1.883 10 30 ADEERN CCC(CC)OCC#N 260306549 1169449516 /nfs/dbraw/zinc/44/95/16/1169449516.db2.gz BKXMKAHUNJGXEA-UHFFFAOYSA-N 0 0 127.187 1.715 10 30 ADEERN Cc1cc(CCC#N)ccn1 260419885 1169449616 /nfs/dbraw/zinc/44/96/16/1169449616.db2.gz LWHZIDGXWZPNJW-UHFFFAOYSA-N 0 0 146.193 1.846 10 30 ADEERN C[C@H](OCCC#N)C1CC1 260303447 1169449679 /nfs/dbraw/zinc/44/96/79/1169449679.db2.gz BHLKDRKOYHCPSH-ZETCQYMHSA-N 0 0 139.198 1.715 10 30 ADEERN N#CCc1nnc(C2CCC2)o1 260195995 1169449688 /nfs/dbraw/zinc/44/96/88/1169449688.db2.gz VCNFNEHDEZSGND-UHFFFAOYSA-N 0 0 163.180 1.403 10 30 ADEERN CCC1(CN2CCC[C@H]2C#N)COC1 260381677 1169449725 /nfs/dbraw/zinc/44/97/25/1169449725.db2.gz ARKAYOWZJRVLAY-JTQLQIEISA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@@H]1CCCN1[C@H]1CCSC1 260162213 1169449748 /nfs/dbraw/zinc/44/97/48/1169449748.db2.gz TVIVVQNONWGNRC-IUCAKERBSA-N 0 0 182.292 1.480 10 30 ADEERN N#CCCc1ccc2n[nH]nc2c1 260458383 1169449804 /nfs/dbraw/zinc/44/98/04/1169449804.db2.gz NZYZPBUDBLOAGM-UHFFFAOYSA-N 0 0 172.191 1.414 10 30 ADEERN CC(C)Oc1cnc(C#N)nc1 260717462 1169450286 /nfs/dbraw/zinc/45/02/86/1169450286.db2.gz CLDDHGFRAUYFTA-UHFFFAOYSA-N 0 0 163.180 1.135 10 30 ADEERN COc1ncccc1CCC#N 261014137 1169450332 /nfs/dbraw/zinc/45/03/32/1169450332.db2.gz YYMBHNFSMBCGBX-UHFFFAOYSA-N 0 0 162.192 1.546 10 30 ADEERN C[C@@H]1C[C@@H](OCCC#N)CCO1 260602162 1169450438 /nfs/dbraw/zinc/45/04/38/1169450438.db2.gz CKUCNECKEYBMHP-BDAKNGLRSA-N 0 0 169.224 1.484 10 30 ADEERN N#C[C@H]1CC[N@H+](CC2CCC2)C1 261002200 1169450459 /nfs/dbraw/zinc/45/04/59/1169450459.db2.gz SXARSRVCUADRES-SNVBAGLBSA-N 0 0 164.252 1.632 10 30 ADEERN COc1ncc(CCC#N)s1 260627030 1169450504 /nfs/dbraw/zinc/45/05/04/1169450504.db2.gz YJPRRYUJDGDIGM-UHFFFAOYSA-N 0 0 168.221 1.608 10 30 ADEERN Cc1ccc(CN(C)C)c(C#N)c1 260865930 1169450614 /nfs/dbraw/zinc/45/06/14/1169450614.db2.gz WYDOVSPHCZCKJA-UHFFFAOYSA-N 0 0 174.247 1.928 10 30 ADEERN CC(C)N[C@H](CC#N)C(F)(F)F 260775269 1169450861 /nfs/dbraw/zinc/45/08/61/1169450861.db2.gz ONNHHDDUAIBKFD-ZCFIWIBFSA-N 0 0 180.173 1.829 10 30 ADEERN C[C@@H]1COCC[N@@H+]1[C@@H]1CC[C@@H](C#N)C1 260944978 1169451034 /nfs/dbraw/zinc/45/10/34/1169451034.db2.gz LDDUWEAUKRWILZ-GMTAPVOTSA-N 0 0 194.278 1.399 10 30 ADEERN C[C@H]1C[C@H](OCCC#N)CCO1 260602164 1169451013 /nfs/dbraw/zinc/45/10/13/1169451013.db2.gz CKUCNECKEYBMHP-DTWKUNHWSA-N 0 0 169.224 1.484 10 30 ADEERN N#Cc1ncncc1-c1ccccc1O 260788552 1169451224 /nfs/dbraw/zinc/45/12/24/1169451224.db2.gz UFDDHYHNNROSLZ-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#Cc1ccnc(-c2cccc(O)c2)n1 261018939 1169451244 /nfs/dbraw/zinc/45/12/44/1169451244.db2.gz GJMRVSCVZDUIAG-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#Cc1ncncc1-c1cccc(O)c1 260605750 1169451273 /nfs/dbraw/zinc/45/12/73/1169451273.db2.gz BLAYFEYYPGFMCE-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN C[C@@H]1C[C@H](OCCC#N)CCO1 260602169 1169451344 /nfs/dbraw/zinc/45/13/44/1169451344.db2.gz CKUCNECKEYBMHP-RKDXNWHRSA-N 0 0 169.224 1.484 10 30 ADEERN N#CCCSCCF 260963850 1169451388 /nfs/dbraw/zinc/45/13/88/1169451388.db2.gz JGMNCBTWJFBIBO-UHFFFAOYSA-N 0 0 133.191 1.603 10 30 ADEERN N#CC1CN(C2CCCC2)C1 260995789 1169451441 /nfs/dbraw/zinc/45/14/41/1169451441.db2.gz RJSADPPWHPMENI-UHFFFAOYSA-N 0 0 150.225 1.384 10 30 ADEERN C[C@H]1C[C@@H](OCCC#N)CCO1 260602167 1169451568 /nfs/dbraw/zinc/45/15/68/1169451568.db2.gz CKUCNECKEYBMHP-IUCAKERBSA-N 0 0 169.224 1.484 10 30 ADEERN N#CCCc1ccc(N)nc1 260988900 1169451637 /nfs/dbraw/zinc/45/16/37/1169451637.db2.gz PLSJEPSISZFLGB-UHFFFAOYSA-N 0 0 147.181 1.120 10 30 ADEERN COc1cc(O)ccc1CCC#N 261040093 1169451652 /nfs/dbraw/zinc/45/16/52/1169451652.db2.gz CSAHBOYWQKNOLV-UHFFFAOYSA-N 0 0 177.203 1.857 10 30 ADEERN N#Cc1cc(CN2CCC2)ccc1F 260690811 1169451869 /nfs/dbraw/zinc/45/18/69/1169451869.db2.gz JXFMVSFUVONQMQ-UHFFFAOYSA-N 0 0 190.221 1.903 10 30 ADEERN N#Cc1cnc(-c2nccs2)nc1 260817875 1169451985 /nfs/dbraw/zinc/45/19/85/1169451985.db2.gz YBQYSKHSLIMENP-UHFFFAOYSA-N 0 0 188.215 1.472 10 30 ADEERN C[C@@H]1COCC[N@@H+]1[C@H]1CC[C@@H](C#N)C1 260944980 1169452288 /nfs/dbraw/zinc/45/22/88/1169452288.db2.gz LDDUWEAUKRWILZ-MXWKQRLJSA-N 0 0 194.278 1.399 10 30 ADEERN CC(C)N[C@@H](CC#N)C(F)(F)F 260775267 1169452362 /nfs/dbraw/zinc/45/23/62/1169452362.db2.gz ONNHHDDUAIBKFD-LURJTMIESA-N 0 0 180.173 1.829 10 30 ADEERN N#C[C@@H]1CC[N@H+](CC2CCC2)C1 261002199 1169452379 /nfs/dbraw/zinc/45/23/79/1169452379.db2.gz SXARSRVCUADRES-JTQLQIEISA-N 0 0 164.252 1.632 10 30 ADEERN C[C@@H]1COCC[N@@H+]1[C@H]1CC[C@H](C#N)C1 260944983 1169452440 /nfs/dbraw/zinc/45/24/40/1169452440.db2.gz LDDUWEAUKRWILZ-VWYCJHECSA-N 0 0 194.278 1.399 10 30 ADEERN CC1(CN2CCC[C@H]2C#N)COC1 260999264 1169452506 /nfs/dbraw/zinc/45/25/06/1169452506.db2.gz SETMMDDTVDRSEB-VIFPVBQESA-N 0 0 180.251 1.011 10 30 ADEERN N#CCCc1cc[nH]c(=O)c1 260901435 1169452535 /nfs/dbraw/zinc/45/25/35/1169452535.db2.gz QZYOEIASCQCHNI-UHFFFAOYSA-N 0 0 148.165 1.243 10 30 ADEERN COc1ccc(O)cc1CCC#N 261040047 1169452574 /nfs/dbraw/zinc/45/25/74/1169452574.db2.gz CRAUQXLQSMTPMC-UHFFFAOYSA-N 0 0 177.203 1.857 10 30 ADEERN N#CCCc1ccncc1F 260955975 1169452731 /nfs/dbraw/zinc/45/27/31/1169452731.db2.gz HSTDUXBRUVJKAD-UHFFFAOYSA-N 0 0 150.156 1.677 10 30 ADEERN N#Cc1ncncc1-c1ccc(O)cc1 260615763 1169452750 /nfs/dbraw/zinc/45/27/50/1169452750.db2.gz CJNOXMFGOKCMOQ-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#CC1CN(C2CCCCC2)C1 261021407 1169452760 /nfs/dbraw/zinc/45/27/60/1169452760.db2.gz YMSAOPOPSBFTJE-UHFFFAOYSA-N 0 0 164.252 1.774 10 30 ADEERN N#CCCc1ccc(F)cn1 261025390 1169452773 /nfs/dbraw/zinc/45/27/73/1169452773.db2.gz YZDQQFLNNQUZSN-UHFFFAOYSA-N 0 0 150.156 1.677 10 30 ADEERN N#CCCOC1CCSCC1 261072862 1169454105 /nfs/dbraw/zinc/45/41/05/1169454105.db2.gz PTRQZZYFUNLGRH-UHFFFAOYSA-N 0 0 171.265 1.812 10 30 ADEERN Cc1noc(NCCCC#N)n1 261024018 1169452853 /nfs/dbraw/zinc/45/28/53/1169452853.db2.gz ANXKHAQYZMUEMA-UHFFFAOYSA-N 0 0 166.184 1.094 10 30 ADEERN N#Cc1ncc(OC2CCCC2)cn1 260789265 1169452932 /nfs/dbraw/zinc/45/29/32/1169452932.db2.gz KGKUZDRAMNYYKX-UHFFFAOYSA-N 0 0 189.218 1.670 10 30 ADEERN N#CCCc1cncc(F)c1 260994494 1169452984 /nfs/dbraw/zinc/45/29/84/1169452984.db2.gz RDQRYBARYMGKSN-UHFFFAOYSA-N 0 0 150.156 1.677 10 30 ADEERN C[C@@H]1COCC[N@@H+]1[C@@H]1CC[C@H](C#N)C1 260944982 1169452992 /nfs/dbraw/zinc/45/29/92/1169452992.db2.gz LDDUWEAUKRWILZ-OUAUKWLOSA-N 0 0 194.278 1.399 10 30 ADEERN N#CCCc1cccc(=O)[nH]1 260890424 1169453082 /nfs/dbraw/zinc/45/30/82/1169453082.db2.gz PCZDRCSJARGFMF-UHFFFAOYSA-N 0 0 148.165 1.243 10 30 ADEERN Cc1ccc(-c2cncc(C#N)n2)cn1 260831862 1169453092 /nfs/dbraw/zinc/45/30/92/1169453092.db2.gz UTQMQCXMNRIZQN-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN N#CCCc1cccnc1N 260961354 1169453111 /nfs/dbraw/zinc/45/31/11/1169453111.db2.gz ISPUOVAKHHSKBO-UHFFFAOYSA-N 0 0 147.181 1.120 10 30 ADEERN N#CC1CN(CC2CCCC2)C1 260989546 1169453149 /nfs/dbraw/zinc/45/31/49/1169453149.db2.gz PRXLURUPJZKNMA-UHFFFAOYSA-N 0 0 164.252 1.632 10 30 ADEERN N#Cc1ccccc1-c1ccnc(N)n1 260655632 1169453211 /nfs/dbraw/zinc/45/32/11/1169453211.db2.gz GYAHNPQYYZDSOZ-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN C=CCn1cc(CC(=O)OCC)cn1 261113787 1169453775 /nfs/dbraw/zinc/45/37/75/1169453775.db2.gz GQBDOOVNCLRBJH-UHFFFAOYSA-N 0 0 194.234 1.175 10 30 ADEERN N#CCCOC1CC1 261078432 1169453919 /nfs/dbraw/zinc/45/39/19/1169453919.db2.gz RFWBQRUQAGOVQE-UHFFFAOYSA-N 0 0 111.144 1.079 10 30 ADEERN N#CCO[C@@H]1CCCC[C@H]1F 261118122 1169454038 /nfs/dbraw/zinc/45/40/38/1169454038.db2.gz HSHKVENESYOUSD-HTQZYQBOSA-N 0 0 157.188 1.807 10 30 ADEERN N#Cc1ncc(-c2ccccc2O)cn1 261157780 1169454089 /nfs/dbraw/zinc/45/40/89/1169454089.db2.gz VAHPHPJSHMKKSH-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#CCCCc1nccs1 261070627 1169454151 /nfs/dbraw/zinc/45/41/51/1169454151.db2.gz WPDFFEXUNOYZDG-UHFFFAOYSA-N 0 0 152.222 1.989 10 30 ADEERN COc1cnccc1CCCC#N 261202332 1169454186 /nfs/dbraw/zinc/45/41/86/1169454186.db2.gz CGWLLANTSFANRN-UHFFFAOYSA-N 0 0 176.219 1.936 10 30 ADEERN N#CCCc1cnn2ccccc12 261163086 1169454190 /nfs/dbraw/zinc/45/41/90/1169454190.db2.gz XKIHKOCHCKZVSY-UHFFFAOYSA-N 0 0 171.203 1.790 10 30 ADEERN N#CCO[C@H]1CCCC[C@H]1F 261118125 1169454210 /nfs/dbraw/zinc/45/42/10/1169454210.db2.gz HSHKVENESYOUSD-SFYZADRCSA-N 0 0 157.188 1.807 10 30 ADEERN N#CC1(COC2CCC2)CC1 261142451 1169454284 /nfs/dbraw/zinc/45/42/84/1169454284.db2.gz PBFMLTZTIQTBOG-UHFFFAOYSA-N 0 0 151.209 1.859 10 30 ADEERN Cc1ccncc1-c1nccc(C#N)n1 261134899 1169454357 /nfs/dbraw/zinc/45/43/57/1169454357.db2.gz LYQYOWIYQCFRPE-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN C[C@H]1C[C@@H](OCC#N)CCO1 261104530 1169454399 /nfs/dbraw/zinc/45/43/99/1169454399.db2.gz ZQTKNRGNGYBCKU-YUMQZZPRSA-N 0 0 155.197 1.094 10 30 ADEERN C[C@@H]1C[C@@H](OCC#N)CCO1 261104529 1169454348 /nfs/dbraw/zinc/45/43/48/1169454348.db2.gz ZQTKNRGNGYBCKU-SFYZADRCSA-N 0 0 155.197 1.094 10 30 ADEERN N#Cc1cnccc1Cc1ccccn1 261127338 1169454414 /nfs/dbraw/zinc/45/44/14/1169454414.db2.gz LAYUWTXJWXVCIU-UHFFFAOYSA-N 0 0 195.225 1.939 10 30 ADEERN N#CCCO[C@@H]1CCCOC1 261094352 1169454440 /nfs/dbraw/zinc/45/44/40/1169454440.db2.gz WJYDOIDTVGNSFR-MRVPVSSYSA-N 0 0 155.197 1.096 10 30 ADEERN N#Cc1nccc(-c2cccc(O)c2)n1 261133422 1169454472 /nfs/dbraw/zinc/45/44/72/1169454472.db2.gz MGZCKHCGVNBZBC-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN C[NH+](C)Cc1ccc(C#N)cc1[O-] 261098154 1169454479 /nfs/dbraw/zinc/45/44/79/1169454479.db2.gz XNXADXGYKXHAQB-UHFFFAOYSA-N 0 0 176.219 1.325 10 30 ADEERN N#Cc1cnccc1Cc1cccnc1 261170974 1169454517 /nfs/dbraw/zinc/45/45/17/1169454517.db2.gz ZZVDJOBYNBLEMA-UHFFFAOYSA-N 0 0 195.225 1.939 10 30 ADEERN CC1(C)C[C@H](OCC#N)CCO1 261069576 1169454572 /nfs/dbraw/zinc/45/45/72/1169454572.db2.gz OXVNQLVUDWHNSY-MRVPVSSYSA-N 0 0 169.224 1.484 10 30 ADEERN COc1c(O)cccc1CCC#N 261157045 1169454579 /nfs/dbraw/zinc/45/45/79/1169454579.db2.gz UVAXTDAPHLRDFB-UHFFFAOYSA-N 0 0 177.203 1.857 10 30 ADEERN N#Cc1nccc(-c2ccc(O)cc2)n1 261145259 1169454637 /nfs/dbraw/zinc/45/46/37/1169454637.db2.gz PYHNQWDJEITTIA-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#Cc1ccnc(-c2ccc(O)cc2)n1 261076676 1169454649 /nfs/dbraw/zinc/45/46/49/1169454649.db2.gz SZPXXXGUVLHVTB-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#CCCO[C@H]1CCCOC1 261094353 1169454661 /nfs/dbraw/zinc/45/46/61/1169454661.db2.gz WJYDOIDTVGNSFR-QMMMGPOBSA-N 0 0 155.197 1.096 10 30 ADEERN COC1CCC(OCC#N)CC1 261160787 1169454788 /nfs/dbraw/zinc/45/47/88/1169454788.db2.gz VZCIZRSIQWROPP-UHFFFAOYSA-N 0 0 169.224 1.484 10 30 ADEERN Cc1ncccc1-c1nccc(C#N)n1 261109832 1169454829 /nfs/dbraw/zinc/45/48/29/1169454829.db2.gz DALHWKJGSVHYGN-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN N#CCCc1c(O)cccc1F 261115202 1169454952 /nfs/dbraw/zinc/45/49/52/1169454952.db2.gz GZTOFPFEDOZOQS-UHFFFAOYSA-N 0 0 165.167 1.987 10 30 ADEERN C[C@@H]1C[C@H](OCC#N)CCO1 261104527 1169454986 /nfs/dbraw/zinc/45/49/86/1169454986.db2.gz ZQTKNRGNGYBCKU-HTQZYQBOSA-N 0 0 155.197 1.094 10 30 ADEERN N#CCO[C@@H]1CCCC[C@@H]1F 261118124 1169455000 /nfs/dbraw/zinc/45/50/00/1169455000.db2.gz HSHKVENESYOUSD-JGVFFNPUSA-N 0 0 157.188 1.807 10 30 ADEERN Cc1ccc(-c2nccc(C#N)n2)cn1 261125603 1169455061 /nfs/dbraw/zinc/45/50/61/1169455061.db2.gz IOOVJBQPUIXPJV-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN N#CCCCc1cccc(=O)[nH]1 261202095 1169455117 /nfs/dbraw/zinc/45/51/17/1169455117.db2.gz CDOJQMMCVADOFU-UHFFFAOYSA-N 0 0 162.192 1.633 10 30 ADEERN Cc1ncc(-c2nccc(C#N)n2)cn1 261161331 1169455177 /nfs/dbraw/zinc/45/51/77/1169455177.db2.gz WPQSHUOWPAEXGG-UHFFFAOYSA-N 0 0 197.201 1.114 10 30 ADEERN C[C@H]1C[C@H](OCC#N)CCO1 261104528 1169455183 /nfs/dbraw/zinc/45/51/83/1169455183.db2.gz ZQTKNRGNGYBCKU-JGVFFNPUSA-N 0 0 155.197 1.094 10 30 ADEERN N#CCCc1ccc2ncnn2c1 261149626 1169455188 /nfs/dbraw/zinc/45/51/88/1169455188.db2.gz RDRYKMJWZCEWJY-UHFFFAOYSA-N 0 0 172.191 1.185 10 30 ADEERN CCCc1cccnc1C#N 261115617 1169455193 /nfs/dbraw/zinc/45/51/93/1169455193.db2.gz CDJQIBFODSKVMK-UHFFFAOYSA-N 0 0 146.193 1.906 10 30 ADEERN N#Cc1ncc(-c2cccc(O)c2)cn1 261133897 1169455205 /nfs/dbraw/zinc/45/52/05/1169455205.db2.gz MNNPXSOXLXWDIZ-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN Cc1ccc(CCC#N)cn1 261064694 1169455213 /nfs/dbraw/zinc/45/52/13/1169455213.db2.gz UEJLUGVLJNKAEW-UHFFFAOYSA-N 0 0 146.193 1.846 10 30 ADEERN CCO[C@@H]1CC[C@H](C#N)C1 261166369 1169455223 /nfs/dbraw/zinc/45/52/23/1169455223.db2.gz YYTGOOLAHAVXRV-JGVFFNPUSA-N 0 0 139.198 1.715 10 30 ADEERN N#Cc1nccc(-c2ccccc2O)n1 261163012 1169455251 /nfs/dbraw/zinc/45/52/51/1169455251.db2.gz WRGMHQYQPPKFLG-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN CO[C@H]1CCCC[C@@H]1OCC#N 261138557 1169455265 /nfs/dbraw/zinc/45/52/65/1169455265.db2.gz NTBZUSYYUPGOGW-IUCAKERBSA-N 0 0 169.224 1.484 10 30 ADEERN CC1(C)C[C@@H](OCCC#N)CCO1 261062171 1169455269 /nfs/dbraw/zinc/45/52/69/1169455269.db2.gz MUSRWDDVJZDKTB-VIFPVBQESA-N 0 0 183.251 1.874 10 30 ADEERN CC1(C)C[C@H](OCCC#N)CCO1 261062170 1169455280 /nfs/dbraw/zinc/45/52/80/1169455280.db2.gz MUSRWDDVJZDKTB-SECBINFHSA-N 0 0 183.251 1.874 10 30 ADEERN CO[C@@H]1CC[C@@H](C#N)C1 261163591 1169455290 /nfs/dbraw/zinc/45/52/90/1169455290.db2.gz XOIZWUZFQSJCLS-RNFRBKRXSA-N 0 0 125.171 1.325 10 30 ADEERN N#CCO[C@H]1CCCC[C@@H]1F 261118127 1169455323 /nfs/dbraw/zinc/45/53/23/1169455323.db2.gz HSHKVENESYOUSD-YUMQZZPRSA-N 0 0 157.188 1.807 10 30 ADEERN CO[C@@H]1CC[C@H](C#N)C1 261163589 1169455326 /nfs/dbraw/zinc/45/53/26/1169455326.db2.gz XOIZWUZFQSJCLS-NKWVEPMBSA-N 0 0 125.171 1.325 10 30 ADEERN N#CCCc1cnn2cccnc12 261175759 1169455345 /nfs/dbraw/zinc/45/53/45/1169455345.db2.gz HLIYFUWXJVVSTP-UHFFFAOYSA-N 0 0 172.191 1.185 10 30 ADEERN N#CC1(COC2CC2)CC1 261169573 1169455356 /nfs/dbraw/zinc/45/53/56/1169455356.db2.gz YHHJMQTYPRMFTE-UHFFFAOYSA-N 0 0 137.182 1.469 10 30 ADEERN CCN(CCC#N)[C@H]1CCSC1 261159690 1169455528 /nfs/dbraw/zinc/45/55/28/1169455528.db2.gz WPOIWAROCYYUGX-VIFPVBQESA-N 0 0 184.308 1.727 10 30 ADEERN N#Cc1ncc(-c2ccc(O)cc2)cn1 261109347 1169455553 /nfs/dbraw/zinc/45/55/53/1169455553.db2.gz FLWCRVLIKNDRDI-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#CCOC1CCSCC1 261068014 1169455576 /nfs/dbraw/zinc/45/55/76/1169455576.db2.gz OLYAWBMNOQUWOQ-UHFFFAOYSA-N 0 0 157.238 1.422 10 30 ADEERN CCO[C@@H]1CC[C@@H](C#N)C1 261166367 1169455688 /nfs/dbraw/zinc/45/56/88/1169455688.db2.gz YYTGOOLAHAVXRV-HTQZYQBOSA-N 0 0 139.198 1.715 10 30 ADEERN CC1(C)C[C@@H](OCC#N)CCO1 261069577 1169455729 /nfs/dbraw/zinc/45/57/29/1169455729.db2.gz OXVNQLVUDWHNSY-QMMMGPOBSA-N 0 0 169.224 1.484 10 30 ADEERN N#Cc1cnccc1Cc1ccncc1 261136982 1169455761 /nfs/dbraw/zinc/45/57/61/1169455761.db2.gz NTRIDFHSWVBLDY-UHFFFAOYSA-N 0 0 195.225 1.939 10 30 ADEERN CCN(CCC#N)[C@@H]1CCSC1 261159689 1169455925 /nfs/dbraw/zinc/45/59/25/1169455925.db2.gz WPOIWAROCYYUGX-SECBINFHSA-N 0 0 184.308 1.727 10 30 ADEERN CCN(CC#N)C1CCC1 261159135 1169456009 /nfs/dbraw/zinc/45/60/09/1169456009.db2.gz WJFUUEZNHZGXLQ-UHFFFAOYSA-N 0 0 138.214 1.384 10 30 ADEERN Cc1cnccc1CCC#N 261266788 1169456606 /nfs/dbraw/zinc/45/66/06/1169456606.db2.gz NDXLCDFGIFVJBU-UHFFFAOYSA-N 0 0 146.193 1.846 10 30 ADEERN COc1ccc(CCCC#N)cn1 261232284 1169456632 /nfs/dbraw/zinc/45/66/32/1169456632.db2.gz UEXXKXIYPALUSN-UHFFFAOYSA-N 0 0 176.219 1.936 10 30 ADEERN CCn1cc(CCC#N)ccc1=O 261271646 1169456638 /nfs/dbraw/zinc/45/66/38/1169456638.db2.gz JSICEQGXIWABDZ-UHFFFAOYSA-N 0 0 176.219 1.324 10 30 ADEERN CCn1cc(CCCC#N)cn1 261237463 1169456653 /nfs/dbraw/zinc/45/66/53/1169456653.db2.gz XWWWITRWOANBSC-UHFFFAOYSA-N 0 0 163.224 1.749 10 30 ADEERN CN(C)c1ccc(CCCC#N)cn1 261205202 1169456721 /nfs/dbraw/zinc/45/67/21/1169456721.db2.gz DTVUAXNKGZSXEE-UHFFFAOYSA-N 0 0 189.262 1.994 10 30 ADEERN N#Cc1cccc(C2=CCOC2)c1 261298785 1169456759 /nfs/dbraw/zinc/45/67/59/1169456759.db2.gz PQNNVDGLZLPKGL-UHFFFAOYSA-N 0 0 171.199 1.972 10 30 ADEERN CN(C)c1ccc(CCC#N)cn1 261288866 1169456791 /nfs/dbraw/zinc/45/67/91/1169456791.db2.gz ZFGBDPHBNPUJNL-UHFFFAOYSA-N 0 0 175.235 1.604 10 30 ADEERN Cc1cc(CCCC#N)n(C)n1 261228742 1169456800 /nfs/dbraw/zinc/45/68/00/1169456800.db2.gz RTJDTYPFJNERRU-UHFFFAOYSA-N 0 0 163.224 1.575 10 30 ADEERN COc1cccc(CCCC#N)n1 261231928 1169456847 /nfs/dbraw/zinc/45/68/47/1169456847.db2.gz TXEGHACVDMDBPK-UHFFFAOYSA-N 0 0 176.219 1.936 10 30 ADEERN N#CCCc1cccc(CO)c1 261300048 1169456859 /nfs/dbraw/zinc/45/68/59/1169456859.db2.gz QCLUYGBQZLJTIX-UHFFFAOYSA-N 0 0 161.204 1.635 10 30 ADEERN N#CCCCc1ccnc(C#N)c1 261237522 1169456874 /nfs/dbraw/zinc/45/68/74/1169456874.db2.gz XZQCYWCCABKAQH-UHFFFAOYSA-N 0 0 171.203 1.800 10 30 ADEERN COc1ccncc1CCCC#N 261202918 1169456881 /nfs/dbraw/zinc/45/68/81/1169456881.db2.gz CQSRPTDXKUPGPS-UHFFFAOYSA-N 0 0 176.219 1.936 10 30 ADEERN N#Cc1ccccc1CN1CCC1 261306243 1169456975 /nfs/dbraw/zinc/45/69/75/1169456975.db2.gz ULXUHQDJALRSNC-UHFFFAOYSA-N 0 0 172.231 1.764 10 30 ADEERN N#CCCc1ccc2nncn2c1 261221623 1169456982 /nfs/dbraw/zinc/45/69/82/1169456982.db2.gz NPJKQIYCINXMHY-UHFFFAOYSA-N 0 0 172.191 1.185 10 30 ADEERN N#Cc1cccc(CN2CCC2)n1 261306465 1169457007 /nfs/dbraw/zinc/45/70/07/1169457007.db2.gz URFKLKSOBLFFSV-UHFFFAOYSA-N 0 0 173.219 1.159 10 30 ADEERN N#CCCCc1cnn2cccnc12 261206012 1169457020 /nfs/dbraw/zinc/45/70/20/1169457020.db2.gz FEAZQJOCMTXLMJ-UHFFFAOYSA-N 0 0 186.218 1.576 10 30 ADEERN CN(C)c1ncc(CCCC#N)cn1 261208913 1169457034 /nfs/dbraw/zinc/45/70/34/1169457034.db2.gz GUXPXFGLVRXDRC-UHFFFAOYSA-N 0 0 190.250 1.389 10 30 ADEERN N#Cc1ccccc1C1=CCOC1 261292948 1169457064 /nfs/dbraw/zinc/45/70/64/1169457064.db2.gz MLDGQDGBMNBPGR-UHFFFAOYSA-N 0 0 171.199 1.972 10 30 ADEERN N#CCCc1cccc2c1OCCO2 261240636 1169457070 /nfs/dbraw/zinc/45/70/70/1169457070.db2.gz APNBSIWWWKBSJZ-UHFFFAOYSA-N 0 0 189.214 1.914 10 30 ADEERN COc1cc(CCCC#N)ccn1 261214563 1169457084 /nfs/dbraw/zinc/45/70/84/1169457084.db2.gz JUHJUWCKECPMOD-UHFFFAOYSA-N 0 0 176.219 1.936 10 30 ADEERN N#CCCCc1ccc(C#N)nc1 261212376 1169457091 /nfs/dbraw/zinc/45/70/91/1169457091.db2.gz IPDIRKNTUUUFLP-UHFFFAOYSA-N 0 0 171.203 1.800 10 30 ADEERN Cn1ccc(-c2cc(C#N)ccn2)n1 261265544 1169457097 /nfs/dbraw/zinc/45/70/97/1169457097.db2.gz HHRRSEFPGOZOQT-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN COc1cncc(CCCC#N)c1 261226862 1169457101 /nfs/dbraw/zinc/45/71/01/1169457101.db2.gz QREDVBAJJRHSMR-UHFFFAOYSA-N 0 0 176.219 1.936 10 30 ADEERN N#CCCCc1ccc2nncn2c1 261231689 1169457129 /nfs/dbraw/zinc/45/71/29/1169457129.db2.gz SYGWGIZHAYHSHA-UHFFFAOYSA-N 0 0 186.218 1.576 10 30 ADEERN N#CCCCc1ccc2ncnn2c1 261234359 1169457141 /nfs/dbraw/zinc/45/71/41/1169457141.db2.gz VSZZDOFBBLCNSY-UHFFFAOYSA-N 0 0 186.218 1.576 10 30 ADEERN N#CCCc1ccc2nonc2c1 261262635 1169457197 /nfs/dbraw/zinc/45/71/97/1169457197.db2.gz FZGIRPPKCLBWIM-UHFFFAOYSA-N 0 0 173.175 1.679 10 30 ADEERN COc1cncc(CCC#N)c1 261319945 1169457180 /nfs/dbraw/zinc/45/71/80/1169457180.db2.gz HODAUZCYODXWQS-UHFFFAOYSA-N 0 0 162.192 1.546 10 30 ADEERN CC(C)Cn1cc(CCC#N)cn1 261240587 1169457226 /nfs/dbraw/zinc/45/72/26/1169457226.db2.gz ZZASQYRTOVAYFG-UHFFFAOYSA-N 0 0 177.251 1.995 10 30 ADEERN Cn1cncc1CCCC#N 261278279 1169457350 /nfs/dbraw/zinc/45/73/50/1169457350.db2.gz SKPAHGSIXKJFSU-UHFFFAOYSA-N 0 0 149.197 1.266 10 30 ADEERN N#Cc1ccc(C2=CCOC2)cc1 261298387 1169457551 /nfs/dbraw/zinc/45/75/51/1169457551.db2.gz PNCZZIMPOPEQQV-UHFFFAOYSA-N 0 0 171.199 1.972 10 30 ADEERN CCn1nccc1CCCC#N 261206255 1169457516 /nfs/dbraw/zinc/45/75/16/1169457516.db2.gz FEHHKPZAYFGDJL-UHFFFAOYSA-N 0 0 163.224 1.749 10 30 ADEERN Cc1ncc(CCCC#N)cn1 261303480 1169457475 /nfs/dbraw/zinc/45/74/75/1169457475.db2.gz SCDNYQWIKIDBQD-UHFFFAOYSA-N 0 0 161.208 1.631 10 30 ADEERN COc1ncc(CCCC#N)cn1 261218462 1169457493 /nfs/dbraw/zinc/45/74/93/1169457493.db2.gz LXJGONUYIVBXGF-UHFFFAOYSA-N 0 0 177.207 1.331 10 30 ADEERN Cn1ccc(-c2cccc(C#N)n2)n1 261295552 1169457524 /nfs/dbraw/zinc/45/75/24/1169457524.db2.gz NTFQAHZVJMTUMT-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN COc1cccc(CCC#N)n1 261245715 1169457597 /nfs/dbraw/zinc/45/75/97/1169457597.db2.gz DJXILWQZSVQOIS-UHFFFAOYSA-N 0 0 162.192 1.546 10 30 ADEERN Cc1cc(C#N)nc(-c2cn[nH]c2)n1 261291163 1169457631 /nfs/dbraw/zinc/45/76/31/1169457631.db2.gz LPUFIJHVNBKIPE-UHFFFAOYSA-N 0 0 185.190 1.047 10 30 ADEERN N#Cc1ccnc(CN2CCC2)c1 261313101 1169457697 /nfs/dbraw/zinc/45/76/97/1169457697.db2.gz YXTQEKUPNCZEON-UHFFFAOYSA-N 0 0 173.219 1.159 10 30 ADEERN COc1ccc(CCC#N)cn1 261259587 1169457708 /nfs/dbraw/zinc/45/77/08/1169457708.db2.gz JVECFGHCTDMXDP-UHFFFAOYSA-N 0 0 162.192 1.546 10 30 ADEERN Cc1nc(N)ncc1CCCC#N 261313576 1169457726 /nfs/dbraw/zinc/45/77/26/1169457726.db2.gz ZMYPFPXXCGZTNX-UHFFFAOYSA-N 0 0 176.223 1.214 10 30 ADEERN COc1ncccc1CCCC#N 261223002 1169457735 /nfs/dbraw/zinc/45/77/35/1169457735.db2.gz OMQILEVUIDSHMM-UHFFFAOYSA-N 0 0 176.219 1.936 10 30 ADEERN COCCc1ccccc1C#N 261332425 1169457744 /nfs/dbraw/zinc/45/77/44/1169457744.db2.gz WEENFVLQNFKKMZ-UHFFFAOYSA-N 0 0 161.204 1.747 10 30 ADEERN N#CCCCc1cccnc1C#N 261210969 1169457761 /nfs/dbraw/zinc/45/77/61/1169457761.db2.gz HUZALJMGHRFKML-UHFFFAOYSA-N 0 0 171.203 1.800 10 30 ADEERN COc1cnccc1CCC#N 261335269 1169457779 /nfs/dbraw/zinc/45/77/79/1169457779.db2.gz ZVALXFUNZUREMM-UHFFFAOYSA-N 0 0 162.192 1.546 10 30 ADEERN CCCn1cc(CCC#N)cn1 261207981 1169457808 /nfs/dbraw/zinc/45/78/08/1169457808.db2.gz GEBGVNGBUHOJLM-UHFFFAOYSA-N 0 0 163.224 1.749 10 30 ADEERN N#CCCCc1ccc2n[nH]nc2c1 261224565 1169457831 /nfs/dbraw/zinc/45/78/31/1169457831.db2.gz PEZVCKRHPJRKAT-UHFFFAOYSA-N 0 0 186.218 1.804 10 30 ADEERN CC(C)[C@H](C)NC(=O)CCS 300211647 1169458595 /nfs/dbraw/zinc/45/85/95/1169458595.db2.gz RISIIEQHNJVEGT-ZETCQYMHSA-N 0 0 175.297 1.467 10 30 ADEERN CC(C)NC(=O)CSCCC#N 300763143 1169461214 /nfs/dbraw/zinc/46/12/14/1169461214.db2.gz NLTORQJBVQIBIN-UHFFFAOYSA-N 0 0 186.280 1.158 10 30 ADEERN CC(C)(C#N)CCSCC(N)=O 300744260 1169461745 /nfs/dbraw/zinc/46/17/45/1169461745.db2.gz BZUHVJYFEJNPKB-UHFFFAOYSA-N 0 0 186.280 1.145 10 30 ADEERN CC(C)[C@@H](O)CN1CCCC[C@H]1C#N 300852166 1169463311 /nfs/dbraw/zinc/46/33/11/1169463311.db2.gz HMADRMKSIGBEST-QWRGUYRKSA-N 0 0 196.294 1.381 10 30 ADEERN CC(C)[C@H](O)CN1CCCC[C@H]1C#N 300852170 1169463384 /nfs/dbraw/zinc/46/33/84/1169463384.db2.gz HMADRMKSIGBEST-WDEREUQCSA-N 0 0 196.294 1.381 10 30 ADEERN CC(C)[C@H](O)CN1CCCC[C@@H]1C#N 300852160 1169463421 /nfs/dbraw/zinc/46/34/21/1169463421.db2.gz HMADRMKSIGBEST-GHMZBOCLSA-N 0 0 196.294 1.381 10 30 ADEERN C=C[C@H](OCC1CCCC1)C(=O)OC 300930431 1169463493 /nfs/dbraw/zinc/46/34/93/1169463493.db2.gz CXOMRWHGHJVVBD-JTQLQIEISA-N 0 0 198.262 1.921 10 30 ADEERN C=CCCCO[C@@H](C=C)C(=O)OC 301019161 1169463926 /nfs/dbraw/zinc/46/39/26/1169463926.db2.gz NDXGGNQBVGFYTH-VIFPVBQESA-N 0 0 184.235 1.697 10 30 ADEERN CC(C)[C@@H](O)CN1CCCC[C@@H]1C#N 300852163 1169464054 /nfs/dbraw/zinc/46/40/54/1169464054.db2.gz HMADRMKSIGBEST-MNOVXSKESA-N 0 0 196.294 1.381 10 30 ADEERN C=C[C@H](OCCC1CC1)C(=O)OC 300976231 1169464270 /nfs/dbraw/zinc/46/42/70/1169464270.db2.gz HQHPYPHSGPDSEH-VIFPVBQESA-N 0 0 184.235 1.531 10 30 ADEERN C#C[C@H](C)OC(=O)c1ccn(C)c1 306153268 1169464857 /nfs/dbraw/zinc/46/48/57/1169464857.db2.gz JCOUDZARAZDWKF-QMMMGPOBSA-N 0 0 177.203 1.204 10 30 ADEERN C#C[C@H](C)Nc1cc2c(nn1)CCC2 306257989 1169468820 /nfs/dbraw/zinc/46/88/20/1169468820.db2.gz ZGTYGWUUBXCUNR-QMMMGPOBSA-N 0 0 187.246 1.399 10 30 ADEERN N#CC1(CO[C@H]2CCCOC2)CC1 306371864 1169474841 /nfs/dbraw/zinc/47/48/41/1169474841.db2.gz PICPEWJYQUDTEQ-VIFPVBQESA-N 0 0 181.235 1.486 10 30 ADEERN N#CC1(CO[C@@H]2CCCOC2)CC1 306371863 1169475249 /nfs/dbraw/zinc/47/52/49/1169475249.db2.gz PICPEWJYQUDTEQ-SECBINFHSA-N 0 0 181.235 1.486 10 30 ADEERN Cc1ncc(C#N)c(N(C)C(C)C)n1 306378139 1169475076 /nfs/dbraw/zinc/47/50/76/1169475076.db2.gz SLUDEBUNULRSAN-UHFFFAOYSA-N 0 0 190.250 1.501 10 30 ADEERN CCC[C@@H](C)N1CCOC[C@H]1C#N 306393241 1169476196 /nfs/dbraw/zinc/47/61/96/1169476196.db2.gz DOPKKRLNSIBPIT-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN CCC[C@H](C)N1CCOC[C@@H]1C#N 306393242 1169476316 /nfs/dbraw/zinc/47/63/16/1169476316.db2.gz DOPKKRLNSIBPIT-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN CCC[C@H](C)N1CCOC[C@H]1C#N 306393243 1169476658 /nfs/dbraw/zinc/47/66/58/1169476658.db2.gz DOPKKRLNSIBPIT-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN CCC[C@@H](C)N1CCOC[C@@H]1C#N 306393244 1169476695 /nfs/dbraw/zinc/47/66/95/1169476695.db2.gz DOPKKRLNSIBPIT-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN c1cnc(N=NC2CCCC2)cn1 306459564 1169481015 /nfs/dbraw/zinc/48/10/15/1169481015.db2.gz BAQOLHICFPRJAP-UHFFFAOYSA-N 0 0 176.223 1.819 10 30 ADEERN C#CCSc1nnc(C(C)C)n1C 306459032 1169481471 /nfs/dbraw/zinc/48/14/71/1169481471.db2.gz DKLHCJNWSLNAKV-UHFFFAOYSA-N 0 0 195.291 1.664 10 30 ADEERN CC[C@@H](C#N)NC(=O)C(C)(C)F 306458666 1169481686 /nfs/dbraw/zinc/48/16/86/1169481686.db2.gz BJGYMQXXRGKITA-LURJTMIESA-N 0 0 172.203 1.153 10 30 ADEERN C[C@H](C#N)N(C)Cc1cccn1C 306478840 1169481900 /nfs/dbraw/zinc/48/19/00/1169481900.db2.gz DDRBZIDTAYSWDT-SECBINFHSA-N 0 0 177.251 1.369 10 30 ADEERN CC(C)(C#N)NC(=O)OC1CCCC1 306478845 1169481888 /nfs/dbraw/zinc/48/18/88/1169481888.db2.gz DEYKZEBNTXYWAZ-UHFFFAOYSA-N 0 0 196.250 1.957 10 30 ADEERN C[C@@H](C#N)N(C)Cc1cccn1C 306478841 1169482041 /nfs/dbraw/zinc/48/20/41/1169482041.db2.gz DDRBZIDTAYSWDT-VIFPVBQESA-N 0 0 177.251 1.369 10 30 ADEERN CON=C1CCC2(CC1)OCCO2 306610203 1169484719 /nfs/dbraw/zinc/48/47/19/1169484719.db2.gz DWOGMANEPSCRFX-UHFFFAOYSA-N 0 0 185.223 1.306 10 30 ADEERN CC1(C2(NC(=O)CC#N)CC2)CC1 306602980 1169484726 /nfs/dbraw/zinc/48/47/26/1169484726.db2.gz DDQNPHFGYFXYLZ-UHFFFAOYSA-N 0 0 178.235 1.349 10 30 ADEERN N#CCCc1ccc(C#N)cc1N 306670197 1169486663 /nfs/dbraw/zinc/48/66/63/1169486663.db2.gz CFRUZGQWGOQJLI-UHFFFAOYSA-N 0 0 171.203 1.597 10 30 ADEERN C#CCc1ccnc(C)c1 306681862 1169487798 /nfs/dbraw/zinc/48/77/98/1169487798.db2.gz PARUKXNDCHAZJS-UHFFFAOYSA-N 0 0 131.178 1.566 10 30 ADEERN C[C@H]1CC(=O)C=C(c2ccn(C)n2)C1 306717059 1169488607 /nfs/dbraw/zinc/48/86/07/1169488607.db2.gz HAZYTOBDWZDJAK-MRVPVSSYSA-N 0 0 190.246 1.803 10 30 ADEERN C[C@@H]1CC(=O)C=C(c2ccn(C)n2)C1 306717060 1169488624 /nfs/dbraw/zinc/48/86/24/1169488624.db2.gz HAZYTOBDWZDJAK-QMMMGPOBSA-N 0 0 190.246 1.803 10 30 ADEERN C=CCc1cn(C)nc1C 306880703 1169491382 /nfs/dbraw/zinc/49/13/82/1169491382.db2.gz GDCDNLCKHHRNSJ-UHFFFAOYSA-N 0 0 136.198 1.457 10 30 ADEERN N#CCCc1cc(F)ccc1O 306922740 1169492769 /nfs/dbraw/zinc/49/27/69/1169492769.db2.gz WTAFTGCKYYOJQB-UHFFFAOYSA-N 0 0 165.167 1.987 10 30 ADEERN C#CCN(C)C(=O)c1csc(C)c1 306964100 1169494086 /nfs/dbraw/zinc/49/40/86/1169494086.db2.gz MDIQMZWXHXHAMG-UHFFFAOYSA-N 0 0 193.271 1.762 10 30 ADEERN C=CCc1cncn1C 306943986 1169494364 /nfs/dbraw/zinc/49/43/64/1169494364.db2.gz WPZQGHSPPSHKRR-UHFFFAOYSA-N 0 0 122.171 1.149 10 30 ADEERN CC[C@H](C#N)N[C@H]1COC(C)(C)C1 306940046 1169495216 /nfs/dbraw/zinc/49/52/16/1169495216.db2.gz BIRHPHBVKIJLOP-RKDXNWHRSA-N 0 0 182.267 1.446 10 30 ADEERN CC#CC(=O)N1CC(C)=C[C@H](C)C1 306963805 1169495352 /nfs/dbraw/zinc/49/53/52/1169495352.db2.gz LVOJQMMKKIDTHL-VIFPVBQESA-N 0 0 177.247 1.434 10 30 ADEERN CC[C@H](C#N)N[C@@H]1COC(C)(C)C1 306940041 1169495760 /nfs/dbraw/zinc/49/57/60/1169495760.db2.gz BIRHPHBVKIJLOP-BDAKNGLRSA-N 0 0 182.267 1.446 10 30 ADEERN C#CCNc1nccc(SC)n1 306938827 1169496001 /nfs/dbraw/zinc/49/60/01/1169496001.db2.gz KBBCYZUSEUIAKQ-UHFFFAOYSA-N 0 0 179.248 1.244 10 30 ADEERN CC[C@@H](C#N)N[C@@H]1COC(C)(C)C1 306940045 1169496276 /nfs/dbraw/zinc/49/62/76/1169496276.db2.gz BIRHPHBVKIJLOP-IUCAKERBSA-N 0 0 182.267 1.446 10 30 ADEERN CC#CC(=O)N1CC(C)=C[C@@H](C)C1 306963803 1169496469 /nfs/dbraw/zinc/49/64/69/1169496469.db2.gz LVOJQMMKKIDTHL-SECBINFHSA-N 0 0 177.247 1.434 10 30 ADEERN CC[C@@H](C#N)N[C@H]1COC(C)(C)C1 306940043 1169496684 /nfs/dbraw/zinc/49/66/84/1169496684.db2.gz BIRHPHBVKIJLOP-DTWKUNHWSA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@H](CC#N)N1CCCCO1 307020442 1169497836 /nfs/dbraw/zinc/49/78/36/1169497836.db2.gz ZKLBDKWPLMXDTQ-SECBINFHSA-N 0 0 168.240 1.706 10 30 ADEERN N#CCCc1cccc(F)c1CO 307020067 1169498299 /nfs/dbraw/zinc/49/82/99/1169498299.db2.gz SNRQAZVHIGRMBJ-UHFFFAOYSA-N 0 0 179.194 1.774 10 30 ADEERN CC[C@@H](CC#N)N1CCCCO1 307020443 1169498316 /nfs/dbraw/zinc/49/83/16/1169498316.db2.gz ZKLBDKWPLMXDTQ-VIFPVBQESA-N 0 0 168.240 1.706 10 30 ADEERN C#C[C@@](C)(CC)NC(=O)NC(C)C 307089404 1169500504 /nfs/dbraw/zinc/50/05/04/1169500504.db2.gz UZMMZXLMQOAHAB-JTQLQIEISA-N 0 0 182.267 1.496 10 30 ADEERN C=CCOC(=O)Nc1ccc(=O)[nH]c1 307078466 1169500608 /nfs/dbraw/zinc/50/06/08/1169500608.db2.gz MVFLRXWKKVTOEJ-UHFFFAOYSA-N 0 0 194.190 1.522 10 30 ADEERN N#CCCc1cccc(CO)c1F 307088707 1169501002 /nfs/dbraw/zinc/50/10/02/1169501002.db2.gz UESDCAIAWVRMSP-UHFFFAOYSA-N 0 0 179.194 1.774 10 30 ADEERN N#CCCc1cc(F)cc(CO)c1 307076806 1169501754 /nfs/dbraw/zinc/50/17/54/1169501754.db2.gz LQVZFKSJDFRUSP-UHFFFAOYSA-N 0 0 179.194 1.774 10 30 ADEERN N#Cc1cnccc1N1CC=CC1 307202104 1169505942 /nfs/dbraw/zinc/50/59/42/1169505942.db2.gz DLAHJKLZRAYRKI-UHFFFAOYSA-N 0 0 171.203 1.329 10 30 ADEERN Cc1cc(CO)ccc1CCC#N 307222516 1169509879 /nfs/dbraw/zinc/50/98/79/1169509879.db2.gz YVNFZHKOGQPCDQ-UHFFFAOYSA-N 0 0 175.231 1.944 10 30 ADEERN CC/C=C/CNc1nnccc1C#N 307252520 1169510024 /nfs/dbraw/zinc/51/00/24/1169510024.db2.gz SJIDRMDQUWKRBC-ONEGZZNKSA-N 0 0 188.234 1.726 10 30 ADEERN CC1(NC(=O)CC2(C#N)CC2)CC1 307322364 1169514483 /nfs/dbraw/zinc/51/44/83/1169514483.db2.gz YWFRURHFHIUJLV-UHFFFAOYSA-N 0 0 178.235 1.349 10 30 ADEERN CC[C@@H](C#N)N[C@H]1CCCOCC1 307322784 1169514597 /nfs/dbraw/zinc/51/45/97/1169514597.db2.gz AAGNKFUVWICYOE-UWVGGRQHSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCCOCC1 307322814 1169514632 /nfs/dbraw/zinc/51/46/32/1169514632.db2.gz AAGNKFUVWICYOE-ZJUUUORDSA-N 0 0 182.267 1.447 10 30 ADEERN C=CCCC(=O)NC1CC1 307332152 1169514673 /nfs/dbraw/zinc/51/46/73/1169514673.db2.gz ACKQRDVMWNXQAE-UHFFFAOYSA-N 0 0 139.198 1.231 10 30 ADEERN N#Cc1cccc(N2CC=CC2)n1 307323299 1169514768 /nfs/dbraw/zinc/51/47/68/1169514768.db2.gz DCEQJERMZJENIM-UHFFFAOYSA-N 0 0 171.203 1.329 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CCCOCC1 307322761 1169514818 /nfs/dbraw/zinc/51/48/18/1169514818.db2.gz AAGNKFUVWICYOE-NXEZZACHSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@H](C#N)N[C@@H]1CCCOCC1 307322802 1169515243 /nfs/dbraw/zinc/51/52/43/1169515243.db2.gz AAGNKFUVWICYOE-VHSXEESVSA-N 0 0 182.267 1.447 10 30 ADEERN N#CCCc1ccc(CO)c(F)c1 307376860 1169515875 /nfs/dbraw/zinc/51/58/75/1169515875.db2.gz BZVSTJPUGJERMP-UHFFFAOYSA-N 0 0 179.194 1.774 10 30 ADEERN Cc1ccc(CO)cc1CCC#N 307355648 1169516833 /nfs/dbraw/zinc/51/68/33/1169516833.db2.gz VXCUJKMCHDRYOH-UHFFFAOYSA-N 0 0 175.231 1.944 10 30 ADEERN N#C[C@H]1CC[C@H](NCC(F)(F)F)C1 307350936 1169516986 /nfs/dbraw/zinc/51/69/86/1169516986.db2.gz AWGQQZOAZKVXQG-BQBZGAKWSA-N 0 0 192.184 1.831 10 30 ADEERN N#C[C@H]1CC[C@@H](NCC(F)(F)F)C1 307350937 1169517244 /nfs/dbraw/zinc/51/72/44/1169517244.db2.gz AWGQQZOAZKVXQG-NKWVEPMBSA-N 0 0 192.184 1.831 10 30 ADEERN N#C[C@@H]1CC[C@@H](NCC(F)(F)F)C1 307350939 1169517456 /nfs/dbraw/zinc/51/74/56/1169517456.db2.gz AWGQQZOAZKVXQG-RNFRBKRXSA-N 0 0 192.184 1.831 10 30 ADEERN N#C[C@@H]1CC[C@H](NCC(F)(F)F)C1 307350941 1169517500 /nfs/dbraw/zinc/51/75/00/1169517500.db2.gz AWGQQZOAZKVXQG-RQJHMYQMSA-N 0 0 192.184 1.831 10 30 ADEERN N#Cc1cc(CN2CCCO2)ccn1 307412269 1169518752 /nfs/dbraw/zinc/51/87/52/1169518752.db2.gz SLYSFCDDAAVUNE-UHFFFAOYSA-N 0 0 189.218 1.091 10 30 ADEERN C#C[C@@H](OC)C(C)C 307401995 1169520032 /nfs/dbraw/zinc/52/00/32/1169520032.db2.gz ANSXLXBRKULDRY-SSDOTTSWSA-N 0 0 112.172 1.291 10 30 in-vitro ADEERN C[C@H]1C[C@H](N(C)CC#N)C[C@@H](C)O1 307431781 1169521029 /nfs/dbraw/zinc/52/10/29/1169521029.db2.gz XRPCPRHJMAELGO-ILWJIGKKSA-N 0 0 182.267 1.398 10 30 ADEERN N#CCN1C[C@H]2CCCC[C@H]21 307437360 1169522624 /nfs/dbraw/zinc/52/26/24/1169522624.db2.gz RYOLMKXJDPCFJX-RKDXNWHRSA-N 0 0 150.225 1.384 10 30 ADEERN Cc1ccc(CCC#N)c(CO)c1 307488592 1169523595 /nfs/dbraw/zinc/52/35/95/1169523595.db2.gz FAIBACOCYJBUIT-UHFFFAOYSA-N 0 0 175.231 1.944 10 30 ADEERN CCCNc1cc(C#N)nc(CC)n1 307474245 1169523901 /nfs/dbraw/zinc/52/39/01/1169523901.db2.gz JDNOWFVZSVAFMK-UHFFFAOYSA-N 0 0 190.250 1.733 10 30 ADEERN C=C(C)c1ccc(C(N)=O)cn1 307470934 1169524192 /nfs/dbraw/zinc/52/41/92/1169524192.db2.gz WGBCEQXAFBZNLF-UHFFFAOYSA-N 0 0 162.192 1.214 10 30 ADEERN C#C[C@](C)(CC)Nc1ncc(F)cn1 307564025 1169527585 /nfs/dbraw/zinc/52/75/85/1169527585.db2.gz PYWDZNDGKMFQID-SNVBAGLBSA-N 0 0 193.225 1.830 10 30 ADEERN Cc1c(F)cccc1C(=O)NCC#N 307578848 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C=CC[C@H](C=C)OCC(=O)OC 706022142 1169711189 /nfs/dbraw/zinc/71/11/89/1169711189.db2.gz DWLIMDWYKSOSQF-QMMMGPOBSA-N 0 0 170.208 1.307 10 30 ADEERN C=CC[C@H](C=C)OC[C@H](C)O 706017089 1169711207 /nfs/dbraw/zinc/71/12/07/1169711207.db2.gz KABQXIPHUHRTSK-IUCAKERBSA-N 0 0 156.225 1.515 10 30 ADEERN C=C[C@H](C)O[C@@H](C)C(=O)OCC 705997751 1169711217 /nfs/dbraw/zinc/71/12/17/1169711217.db2.gz JZYIVTVPNONXGR-YUMQZZPRSA-N 0 0 172.224 1.529 10 30 ADEERN C=C[C@H](C)OC/C=C/C(=O)OCC 705994787 1169712294 /nfs/dbraw/zinc/71/22/94/1169712294.db2.gz BTLJSAGBMVRRNH-UCUJLANTSA-N 0 0 184.235 1.697 10 30 ADEERN C[C@H]1COC[C@@H]1OCCCC#N 705852631 1169711400 /nfs/dbraw/zinc/71/14/00/1169711400.db2.gz APRWLDAWVJGQHZ-IUCAKERBSA-N 0 0 169.224 1.342 10 30 ADEERN C=CC[C@H](C=C)O[C@@H](CC)C(N)=O 705980428 1169711451 /nfs/dbraw/zinc/71/14/51/1169711451.db2.gz OADKQQYPDQDSQW-IUCAKERBSA-N 0 0 183.251 1.398 10 30 ADEERN Cc1ncccc1CCC#N 706227111 1169711460 /nfs/dbraw/zinc/71/14/60/1169711460.db2.gz HGAYCOHIPGVYHR-UHFFFAOYSA-N 0 0 146.193 1.846 10 30 ADEERN C=CC[C@H](C=C)OC[C@@H](C)O 706017087 1169711475 /nfs/dbraw/zinc/71/14/75/1169711475.db2.gz KABQXIPHUHRTSK-BDAKNGLRSA-N 0 0 156.225 1.515 10 30 ADEERN C=CC[C@@H](C=C)O[C@@H](CC)C(N)=O 705980415 1169711485 /nfs/dbraw/zinc/71/14/85/1169711485.db2.gz OADKQQYPDQDSQW-BDAKNGLRSA-N 0 0 183.251 1.398 10 30 ADEERN C=C[C@@H](C)OCCC#N 706117257 1169711511 /nfs/dbraw/zinc/71/15/11/1169711511.db2.gz DOWKQJGXWXJSNO-SSDOTTSWSA-N 0 0 125.171 1.491 10 30 ADEERN C=C[C@@H](C)OCC#N 706118417 1169711615 /nfs/dbraw/zinc/71/16/15/1169711615.db2.gz LOWJWEMUHYGTQT-ZCFIWIBFSA-N 0 0 111.144 1.101 10 30 ADEERN C=C[C@@H](C)OCC(=O)OC(C)C 706000002 1169711640 /nfs/dbraw/zinc/71/16/40/1169711640.db2.gz RVLZGASCLNZWMQ-MRVPVSSYSA-N 0 0 172.224 1.529 10 30 ADEERN C=C[C@H](C)OCC#N 706118416 1169711780 /nfs/dbraw/zinc/71/17/80/1169711780.db2.gz LOWJWEMUHYGTQT-LURJTMIESA-N 0 0 111.144 1.101 10 30 ADEERN C=CC[C@H](C=C)OCCCO 706019509 1169711823 /nfs/dbraw/zinc/71/18/23/1169711823.db2.gz UUNXBYIOMYGHMO-VIFPVBQESA-N 0 0 156.225 1.516 10 30 ADEERN C=CC[C@@H](C=C)O[C@H](CC)C(N)=O 705980435 1169711928 /nfs/dbraw/zinc/71/19/28/1169711928.db2.gz OADKQQYPDQDSQW-RKDXNWHRSA-N 0 0 183.251 1.398 10 30 ADEERN C=C[C@@H](C)Oc1ncccc1N 706032797 1169711999 /nfs/dbraw/zinc/71/19/99/1169711999.db2.gz HMAIEWHPIRDGFN-SSDOTTSWSA-N 0 0 164.208 1.617 10 30 ADEERN C=C[C@@H](C)Oc1cccc(C#N)n1 706110595 1169712053 /nfs/dbraw/zinc/71/20/53/1169712053.db2.gz RXIKQBFGJBWYBM-MRVPVSSYSA-N 0 0 174.203 1.907 10 30 ADEERN C=CC[C@H](C=C)O[C@H](CC)C(N)=O 705980423 1169712059 /nfs/dbraw/zinc/71/20/59/1169712059.db2.gz OADKQQYPDQDSQW-DTWKUNHWSA-N 0 0 183.251 1.398 10 30 ADEERN C=C[C@@H](C)OCC(=C)C(=O)OCC 706001147 1169712804 /nfs/dbraw/zinc/71/28/04/1169712804.db2.gz ZWQNNWPPRPOYAH-SECBINFHSA-N 0 0 184.235 1.697 10 30 ADEERN C=C[C@@H](C)Oc1cccc(N)n1 706037702 1169712102 /nfs/dbraw/zinc/71/21/02/1169712102.db2.gz YSOYVZFNNDKXQE-SSDOTTSWSA-N 0 0 164.208 1.617 10 30 ADEERN C=C[C@@H](C)OCCC1OCCCO1 706038244 1169712121 /nfs/dbraw/zinc/71/21/21/1169712121.db2.gz FXLABDIWESADRW-SECBINFHSA-N 0 0 186.251 1.731 10 30 ADEERN C=C[C@@H](C)OCC1(C#N)CC1 705996932 1169712144 /nfs/dbraw/zinc/71/21/44/1169712144.db2.gz ORKSWRZNWOHJRB-MRVPVSSYSA-N 0 0 151.209 1.881 10 30 ADEERN C=C[C@@H](C)OCCC(=O)OCC 706000588 1169712232 /nfs/dbraw/zinc/71/22/32/1169712232.db2.gz VIUKJSLRDUIROL-MRVPVSSYSA-N 0 0 172.224 1.531 10 30 ADEERN C=C[C@H](C)OCCC(=O)OCC 706000589 1169712200 /nfs/dbraw/zinc/71/22/00/1169712200.db2.gz VIUKJSLRDUIROL-QMMMGPOBSA-N 0 0 172.224 1.531 10 30 ADEERN C=C[C@H](C)OCC(=O)OC(C)C 706000006 1169712259 /nfs/dbraw/zinc/71/22/59/1169712259.db2.gz RVLZGASCLNZWMQ-QMMMGPOBSA-N 0 0 172.224 1.529 10 30 ADEERN C=C[C@H](C)Oc1cccnc1C#N 706110625 1169712278 /nfs/dbraw/zinc/71/22/78/1169712278.db2.gz SKJPCCAKHRIDMD-QMMMGPOBSA-N 0 0 174.203 1.907 10 30 ADEERN C=C[C@H](C)Oc1cccc(C#N)n1 706110597 1169712282 /nfs/dbraw/zinc/71/22/82/1169712282.db2.gz RXIKQBFGJBWYBM-QMMMGPOBSA-N 0 0 174.203 1.907 10 30 ADEERN C=C[C@@H](C)Oc1cccnc1C#N 706110622 1169712288 /nfs/dbraw/zinc/71/22/88/1169712288.db2.gz SKJPCCAKHRIDMD-MRVPVSSYSA-N 0 0 174.203 1.907 10 30 ADEERN C=C[C@H](C)OCCCC(=O)OC 705999178 1169712291 /nfs/dbraw/zinc/71/22/91/1169712291.db2.gz OQKDWLPYMUEQHT-QMMMGPOBSA-N 0 0 172.224 1.531 10 30 ADEERN C=C[C@H](C)Oc1ncccc1N 706032799 1169712301 /nfs/dbraw/zinc/71/23/01/1169712301.db2.gz HMAIEWHPIRDGFN-ZETCQYMHSA-N 0 0 164.208 1.617 10 30 ADEERN C=CC[C@H](C=C)OCC#N 705993371 1169712320 /nfs/dbraw/zinc/71/23/20/1169712320.db2.gz GOECMGVSELYIDJ-QMMMGPOBSA-N 0 0 137.182 1.657 10 30 ADEERN C=C[C@H](C)OCCC(=O)OC 706003464 1169712326 /nfs/dbraw/zinc/71/23/26/1169712326.db2.gz LYCJNDRNDDJHDY-ZETCQYMHSA-N 0 0 158.197 1.141 10 30 ADEERN CCOC(C)(C)CN(C)[C@@H](C)C#N 705787420 1169712331 /nfs/dbraw/zinc/71/23/31/1169712331.db2.gz FVGUPICPSODLOY-VIFPVBQESA-N 0 0 184.283 1.645 10 30 ADEERN C=CC[C@@H](C=C)OCCCO 706019508 1169712362 /nfs/dbraw/zinc/71/23/62/1169712362.db2.gz UUNXBYIOMYGHMO-SECBINFHSA-N 0 0 156.225 1.516 10 30 ADEERN C=C[C@@H](C)OCC(=O)CC 706040445 1169712367 /nfs/dbraw/zinc/71/23/67/1169712367.db2.gz XGKJBVCYHNPIOB-SSDOTTSWSA-N 0 0 142.198 1.557 10 30 ADEERN CC(C)(C#N)C(=O)Nc1ccns1 705799639 1169712376 /nfs/dbraw/zinc/71/23/76/1169712376.db2.gz MSIXJXHTAPIWHJ-UHFFFAOYSA-N 0 0 195.247 1.631 10 30 ADEERN C=C[C@H](C)Oc1ccc(C#N)nc1 706110188 1169712420 /nfs/dbraw/zinc/71/24/20/1169712420.db2.gz NZVQXAACLCZXHW-QMMMGPOBSA-N 0 0 174.203 1.907 10 30 ADEERN C=CC[C@@H](C=C)OC/C=C/C(=O)OC 706025107 1169712427 /nfs/dbraw/zinc/71/24/27/1169712427.db2.gz PQXLHJCDKUWOMB-QEHWCHDUSA-N 0 0 196.246 1.863 10 30 ADEERN C=C[C@H](C)Oc1nnccc1C#N 706109713 1169712436 /nfs/dbraw/zinc/71/24/36/1169712436.db2.gz LZGFQTLMZWGCFK-ZETCQYMHSA-N 0 0 175.191 1.302 10 30 ADEERN CCOC(C)(C)CN(C)[C@H](C)C#N 705787419 1169712488 /nfs/dbraw/zinc/71/24/88/1169712488.db2.gz FVGUPICPSODLOY-SECBINFHSA-N 0 0 184.283 1.645 10 30 ADEERN C=C[C@@H](C)OCC(OC)OC 706039125 1169712507 /nfs/dbraw/zinc/71/25/07/1169712507.db2.gz NWNGGCARBDZIAP-SSDOTTSWSA-N 0 0 160.213 1.196 10 30 ADEERN C=CC[C@@H](C=C)OCC#N 705993370 1169712513 /nfs/dbraw/zinc/71/25/13/1169712513.db2.gz GOECMGVSELYIDJ-MRVPVSSYSA-N 0 0 137.182 1.657 10 30 ADEERN C=CC[C@H](C=C)OCC(OC)OC 706060864 1169712517 /nfs/dbraw/zinc/71/25/17/1169712517.db2.gz KDSDJONLILQPLU-VIFPVBQESA-N 0 0 186.251 1.753 10 30 ADEERN C=CC[C@@H](C=C)OCCC(=O)OC 706024430 1169712563 /nfs/dbraw/zinc/71/25/63/1169712563.db2.gz LNSUYOQQLWJMQH-SECBINFHSA-N 0 0 184.235 1.697 10 30 ADEERN C=CC[C@@H](C=C)OC[C@H](C)O 706017088 1169712585 /nfs/dbraw/zinc/71/25/85/1169712585.db2.gz KABQXIPHUHRTSK-DTWKUNHWSA-N 0 0 156.225 1.515 10 30 ADEERN C=CC[C@@H](C=C)OCC(OC)OC 706060862 1169712602 /nfs/dbraw/zinc/71/26/02/1169712602.db2.gz KDSDJONLILQPLU-SECBINFHSA-N 0 0 186.251 1.753 10 30 ADEERN C=C[C@@H](C)Oc1nnccc1C#N 706109712 1169712613 /nfs/dbraw/zinc/71/26/13/1169712613.db2.gz LZGFQTLMZWGCFK-SSDOTTSWSA-N 0 0 175.191 1.302 10 30 ADEERN C=C[C@H](C)O[C@H](C)C(=O)OCC 705997749 1169712703 /nfs/dbraw/zinc/71/27/03/1169712703.db2.gz JZYIVTVPNONXGR-JGVFFNPUSA-N 0 0 172.224 1.529 10 30 ADEERN C=CC[C@H](C=C)OCCC(=O)OC 706024431 1169712706 /nfs/dbraw/zinc/71/27/06/1169712706.db2.gz LNSUYOQQLWJMQH-VIFPVBQESA-N 0 0 184.235 1.697 10 30 ADEERN C=C[C@@H](C)OC/C=C/C(=O)OCC 705994789 1169712850 /nfs/dbraw/zinc/71/28/50/1169712850.db2.gz BTLJSAGBMVRRNH-XCODYQFDSA-N 0 0 184.235 1.697 10 30 ADEERN C=C[C@H](C)OC/C=C/C(=O)OC 706585794 1169713224 /nfs/dbraw/zinc/71/32/24/1169713224.db2.gz MCRLEFXKDPSPHY-GJIOHYHPSA-N 0 0 170.208 1.307 10 30 ADEERN C=C[C@@H](C)OC/C=C/C(=O)OC 706585796 1169713294 /nfs/dbraw/zinc/71/32/94/1169713294.db2.gz MCRLEFXKDPSPHY-HQZHTGGTSA-N 0 0 170.208 1.307 10 30 ADEERN C=C[C@H](C)O[C@H](C)C(C)=O 706679241 1169713367 /nfs/dbraw/zinc/71/33/67/1169713367.db2.gz RYTSCUMYZBIJHZ-POYBYMJQSA-N 0 0 142.198 1.555 10 30 ADEERN C=CCOC(=O)N[C@@](C)(C#N)CC 706373541 1169713465 /nfs/dbraw/zinc/71/34/65/1169713465.db2.gz YVECAFUCJABHGC-SECBINFHSA-N 0 0 182.223 1.591 10 30 ADEERN C=CC[C@H](C=C)OCCC(N)=O 706689239 1169713486 /nfs/dbraw/zinc/71/34/86/1169713486.db2.gz GQYYJZPSJYDRMP-QMMMGPOBSA-N 0 0 169.224 1.009 10 30 ADEERN C#CC(=O)N[C@@H]1CCCC12CC2 706277789 1169713507 /nfs/dbraw/zinc/71/35/07/1169713507.db2.gz IKOMSBZGYXOADZ-MRVPVSSYSA-N 0 0 163.220 1.069 10 30 ADEERN C=CC[C@@H](C=C)OCCC(N)=O 706689236 1169713639 /nfs/dbraw/zinc/71/36/39/1169713639.db2.gz GQYYJZPSJYDRMP-MRVPVSSYSA-N 0 0 169.224 1.009 10 30 ADEERN C=C[C@@H](C)Oc1ncccc1C#N 706608729 1169713788 /nfs/dbraw/zinc/71/37/88/1169713788.db2.gz PTIKSJGRMIDUTO-MRVPVSSYSA-N 0 0 174.203 1.907 10 30 ADEERN C#C[C@H](C)NC(=O)[C@H]1CCCC12CC2 706314252 1169713825 /nfs/dbraw/zinc/71/38/25/1169713825.db2.gz TXGOZBBJOVQYPF-VHSXEESVSA-N 0 0 191.274 1.705 10 30 ADEERN C=C[C@@H](C)O[C@@H](C)C(C)=O 706679242 1169714188 /nfs/dbraw/zinc/71/41/88/1169714188.db2.gz RYTSCUMYZBIJHZ-SVRRBLITSA-N 0 0 142.198 1.555 10 30 ADEERN C=C[C@H](C)Oc1ncccc1C#N 706608730 1169714197 /nfs/dbraw/zinc/71/41/97/1169714197.db2.gz PTIKSJGRMIDUTO-QMMMGPOBSA-N 0 0 174.203 1.907 10 30 ADEERN C=CCOC(=O)N[C@](C)(C#N)CC 706373544 1169714424 /nfs/dbraw/zinc/71/44/24/1169714424.db2.gz YVECAFUCJABHGC-VIFPVBQESA-N 0 0 182.223 1.591 10 30 ADEERN C#CC(=O)N[C@H]1CCCC12CC2 706277791 1169714430 /nfs/dbraw/zinc/71/44/30/1169714430.db2.gz IKOMSBZGYXOADZ-QMMMGPOBSA-N 0 0 163.220 1.069 10 30 ADEERN C#CCCNC(=O)[C@H]1CCCC12CC2 706311572 1169714536 /nfs/dbraw/zinc/71/45/36/1169714536.db2.gz OUUYEBWSEAJIIQ-SNVBAGLBSA-N 0 0 191.274 1.706 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@@H]1CCCC12CC2 706314253 1169714400 /nfs/dbraw/zinc/71/44/00/1169714400.db2.gz TXGOZBBJOVQYPF-ZJUUUORDSA-N 0 0 191.274 1.705 10 30 ADEERN C=CC[C@H](C=C)OCC(=O)OCC 706718271 1169714546 /nfs/dbraw/zinc/71/45/46/1169714546.db2.gz HMHZYURUAJRJIN-VIFPVBQESA-N 0 0 184.235 1.697 10 30 ADEERN O=C(CCS)N1CC(C(F)F)C1 706502868 1169714638 /nfs/dbraw/zinc/71/46/38/1169714638.db2.gz COTGSSFQQGXASF-UHFFFAOYSA-N 0 0 195.234 1.030 10 30 ADEERN C=CCOC(=O)Nc1ccc(F)nc1 706487900 1169714681 /nfs/dbraw/zinc/71/46/81/1169714681.db2.gz NJGSGEYXVBJEQI-UHFFFAOYSA-N 0 0 196.181 1.955 10 30 ADEERN C#CCCNC(=O)[C@@H]1CCCC12CC2 706311564 1169714769 /nfs/dbraw/zinc/71/47/69/1169714769.db2.gz OUUYEBWSEAJIIQ-JTQLQIEISA-N 0 0 191.274 1.706 10 30 ADEERN C=CCOC(=O)NC1(C#N)CCCC1 706372034 1169714797 /nfs/dbraw/zinc/71/47/97/1169714797.db2.gz PUQLBMNOLYDXCV-UHFFFAOYSA-N 0 0 194.234 1.735 10 30 ADEERN C=C[C@@H](C)O[C@H](C)C(C)=O 706679239 1169714925 /nfs/dbraw/zinc/71/49/25/1169714925.db2.gz RYTSCUMYZBIJHZ-HTRCEHHLSA-N 0 0 142.198 1.555 10 30 ADEERN C=CCOC(=O)N1CCC[C@H](C#N)C1 706371446 1169714934 /nfs/dbraw/zinc/71/49/34/1169714934.db2.gz NFJPMXXKYCREJX-SECBINFHSA-N 0 0 194.234 1.545 10 30 ADEERN C#CCN(C)C(=O)[C@H]1CCCC12CC2 706308859 1169715009 /nfs/dbraw/zinc/71/50/09/1169715009.db2.gz KJOSHORWVKKWSC-SNVBAGLBSA-N 0 0 191.274 1.658 10 30 ADEERN C=C[C@@H](C)OCC(OCC)OCC 706676393 1169715032 /nfs/dbraw/zinc/71/50/32/1169715032.db2.gz DTZFEFVOJLVAJB-SECBINFHSA-N 0 0 188.267 1.977 10 30 ADEERN C=C[C@H](C)O[C@@H](C)C(C)=O 706679244 1169715088 /nfs/dbraw/zinc/71/50/88/1169715088.db2.gz RYTSCUMYZBIJHZ-XPUUQOCRSA-N 0 0 142.198 1.555 10 30 ADEERN C=CC[C@@H](C=C)OCC(=O)OCC 706718270 1169715175 /nfs/dbraw/zinc/71/51/75/1169715175.db2.gz HMHZYURUAJRJIN-SECBINFHSA-N 0 0 184.235 1.697 10 30 ADEERN C=CCOC(=O)N1CCC[C@@H](C#N)C1 706371449 1169715249 /nfs/dbraw/zinc/71/52/49/1169715249.db2.gz NFJPMXXKYCREJX-VIFPVBQESA-N 0 0 194.234 1.545 10 30 ADEERN C=CC[C@H](C=C)OCCO 706625581 1169715463 /nfs/dbraw/zinc/71/54/63/1169715463.db2.gz JUXQXPZUBZGWSE-QMMMGPOBSA-N 0 0 142.198 1.126 10 30 ADEERN C#CCN(C)C(=O)[C@@H]1CCCC12CC2 706308856 1169715662 /nfs/dbraw/zinc/71/56/62/1169715662.db2.gz KJOSHORWVKKWSC-JTQLQIEISA-N 0 0 191.274 1.658 10 30 ADEERN C=C[C@H](C)OCC(OCC)OCC 706676394 1169715690 /nfs/dbraw/zinc/71/56/90/1169715690.db2.gz DTZFEFVOJLVAJB-VIFPVBQESA-N 0 0 188.267 1.977 10 30 ADEERN CC[C@@H](CC#N)N1CC(C(F)F)C1 706444306 1169715779 /nfs/dbraw/zinc/71/57/79/1169715779.db2.gz SEWDHIAFHNUYKY-QMMMGPOBSA-N 0 0 188.221 1.876 10 30 ADEERN C=C[C@H](C)OCCCC#N 706677723 1169715878 /nfs/dbraw/zinc/71/58/78/1169715878.db2.gz LELQDIFWOOPRDO-QMMMGPOBSA-N 0 0 139.198 1.881 10 30 ADEERN C#C[C@H](C)NC(=O)[C@@H]1CCCC12CC2 706314251 1169715911 /nfs/dbraw/zinc/71/59/11/1169715911.db2.gz TXGOZBBJOVQYPF-UWVGGRQHSA-N 0 0 191.274 1.705 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@H]1CCCC12CC2 706314250 1169715990 /nfs/dbraw/zinc/71/59/90/1169715990.db2.gz TXGOZBBJOVQYPF-NXEZZACHSA-N 0 0 191.274 1.705 10 30 ADEERN C=C[C@@H](C)OCCCC#N 706677722 1169716201 /nfs/dbraw/zinc/71/62/01/1169716201.db2.gz LELQDIFWOOPRDO-MRVPVSSYSA-N 0 0 139.198 1.881 10 30 ADEERN C=CC[C@@H](C=C)OCCO 706625579 1169716208 /nfs/dbraw/zinc/71/62/08/1169716208.db2.gz JUXQXPZUBZGWSE-MRVPVSSYSA-N 0 0 142.198 1.126 10 30 ADEERN CC[C@H](CC#N)N1CC(C(F)F)C1 706444304 1169716354 /nfs/dbraw/zinc/71/63/54/1169716354.db2.gz SEWDHIAFHNUYKY-MRVPVSSYSA-N 0 0 188.221 1.876 10 30 ADEERN C=C[C@H](C)OCCCCC(=O)OC 707488715 1169716987 /nfs/dbraw/zinc/71/69/87/1169716987.db2.gz OPHWKGXTZLKEFS-VIFPVBQESA-N 0 0 186.251 1.921 10 30 ADEERN CCSC[C@@H](C)N(C)[C@H](C)C#N 707124413 1169717501 /nfs/dbraw/zinc/71/75/01/1169717501.db2.gz XNZOEOGYEOAMLK-RKDXNWHRSA-N 0 0 186.324 1.972 10 30 ADEERN C=C[C@@H](C)OCCCCC(=O)OC 707488714 1169718245 /nfs/dbraw/zinc/71/82/45/1169718245.db2.gz OPHWKGXTZLKEFS-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN O=C(CCS)N1CCC12CCCC2 707125094 1169718608 /nfs/dbraw/zinc/71/86/08/1169718608.db2.gz HFVPTQAASKIZBS-UHFFFAOYSA-N 0 0 199.319 1.851 10 30 ADEERN CC(C)OC1CCC(NCC#N)CC1 707403730 1169719067 /nfs/dbraw/zinc/71/90/67/1169719067.db2.gz DWTGQIILKYHONG-UHFFFAOYSA-N 0 0 196.294 1.836 10 30 ADEERN CCSC[C@H](C)N(C)[C@@H](C)C#N 707124412 1169719103 /nfs/dbraw/zinc/71/91/03/1169719103.db2.gz XNZOEOGYEOAMLK-IUCAKERBSA-N 0 0 186.324 1.972 10 30 ADEERN CCSC[C@@H](C)N(C)[C@@H](C)C#N 707124411 1169719114 /nfs/dbraw/zinc/71/91/14/1169719114.db2.gz XNZOEOGYEOAMLK-DTWKUNHWSA-N 0 0 186.324 1.972 10 30 ADEERN CCSC[C@H](C)N(C)[C@H](C)C#N 707124410 1169719510 /nfs/dbraw/zinc/71/95/10/1169719510.db2.gz XNZOEOGYEOAMLK-BDAKNGLRSA-N 0 0 186.324 1.972 10 30 ADEERN C=Cc1nccc(C#N)c1F 708277278 1169720606 /nfs/dbraw/zinc/72/06/06/1169720606.db2.gz DCEBTUSYJJNBHR-UHFFFAOYSA-N 0 0 148.140 1.735 10 30 ADEERN C#CC[C@H](C)Oc1cccc(C#N)n1 709278446 1169723762 /nfs/dbraw/zinc/72/37/62/1169723762.db2.gz AJZZUMSVXSMPJE-VIFPVBQESA-N 0 0 186.214 1.744 10 30 ADEERN C#CC[C@@H](C)Oc1ncccc1C#N 709282359 1169724011 /nfs/dbraw/zinc/72/40/11/1169724011.db2.gz IYSOEOTUHKKJLX-SECBINFHSA-N 0 0 186.214 1.744 10 30 ADEERN C#CC[C@H](C)Oc1ncccc1C#N 709282363 1169724412 /nfs/dbraw/zinc/72/44/12/1169724412.db2.gz IYSOEOTUHKKJLX-VIFPVBQESA-N 0 0 186.214 1.744 10 30 ADEERN C#CC[C@@H](C)Oc1cc(Cl)ncn1 709334396 1169724444 /nfs/dbraw/zinc/72/44/44/1169724444.db2.gz NJWONCLDFQJIGW-SSDOTTSWSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC[C@@H](C)Oc1ccnc(Cl)n1 709332383 1169724698 /nfs/dbraw/zinc/72/46/98/1169724698.db2.gz DDXGBGZATVIREC-SSDOTTSWSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC[C@H](C)Oc1ccc(C#N)nc1 709284235 1169724763 /nfs/dbraw/zinc/72/47/63/1169724763.db2.gz ODWPOZXEFBRRSW-VIFPVBQESA-N 0 0 186.214 1.744 10 30 ADEERN C#CC[C@@H](C)Oc1ccc(Cl)nn1 709334771 1169724988 /nfs/dbraw/zinc/72/49/88/1169724988.db2.gz OPQYPNNZGPEVNM-SSDOTTSWSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC[C@H](C)Oc1cccnc1C#N 709278393 1169724995 /nfs/dbraw/zinc/72/49/95/1169724995.db2.gz ABUZMEAKRPCFDL-VIFPVBQESA-N 0 0 186.214 1.744 10 30 ADEERN Cc1cc(N(C)CCC#N)nc(F)n1 709128588 1169725030 /nfs/dbraw/zinc/72/50/30/1169725030.db2.gz FCHPQTVMDOASGF-UHFFFAOYSA-N 0 0 194.213 1.274 10 30 ADEERN C#CC[C@@H](C)Oc1ccc(C#N)nc1 709284234 1169725281 /nfs/dbraw/zinc/72/52/81/1169725281.db2.gz ODWPOZXEFBRRSW-SECBINFHSA-N 0 0 186.214 1.744 10 30 ADEERN C#CC[C@@H](C)Oc1nnccc1C#N 709286921 1169725306 /nfs/dbraw/zinc/72/53/06/1169725306.db2.gz UMAPYIGHBIPMGW-MRVPVSSYSA-N 0 0 187.202 1.139 10 30 ADEERN C#CC[C@@H](C)Oc1cccnc1C#N 709278387 1169725318 /nfs/dbraw/zinc/72/53/18/1169725318.db2.gz ABUZMEAKRPCFDL-SECBINFHSA-N 0 0 186.214 1.744 10 30 ADEERN C#CC[C@@H](C)Oc1cccc(C#N)n1 709278443 1169725443 /nfs/dbraw/zinc/72/54/43/1169725443.db2.gz AJZZUMSVXSMPJE-SECBINFHSA-N 0 0 186.214 1.744 10 30 ADEERN C#CC[C@H](C)Oc1ccc(Cl)nn1 709334774 1169725556 /nfs/dbraw/zinc/72/55/56/1169725556.db2.gz OPQYPNNZGPEVNM-ZETCQYMHSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC[C@H](C)Oc1nnccc1C#N 709286922 1169725603 /nfs/dbraw/zinc/72/56/03/1169725603.db2.gz UMAPYIGHBIPMGW-QMMMGPOBSA-N 0 0 187.202 1.139 10 30 ADEERN C#CC[C@H](C)Oc1ccnc(Cl)n1 709332385 1169725900 /nfs/dbraw/zinc/72/59/00/1169725900.db2.gz DDXGBGZATVIREC-ZETCQYMHSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC[C@H](C)Oc1cc(Cl)ncn1 709334398 1169725987 /nfs/dbraw/zinc/72/59/87/1169725987.db2.gz NJWONCLDFQJIGW-ZETCQYMHSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC(=O)N[C@H]1C[C@H](C)CC(C)(C)C1 709466306 1169727167 /nfs/dbraw/zinc/72/71/67/1169727167.db2.gz INTJNMJMTVYYCS-UWVGGRQHSA-N 0 0 193.290 1.951 10 30 ADEERN C#CC(=O)N[C@@H]1C[C@@H](C)CC(C)(C)C1 709466304 1169727230 /nfs/dbraw/zinc/72/72/30/1169727230.db2.gz INTJNMJMTVYYCS-NXEZZACHSA-N 0 0 193.290 1.951 10 30 ADEERN C#CC[C@H](C)Oc1cccc(N)n1 709383460 1169727411 /nfs/dbraw/zinc/72/74/11/1169727411.db2.gz SJLUXSYRMSEMBH-QMMMGPOBSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC(=O)N[C@H]1C[C@@H](C)CC(C)(C)C1 709466312 1169727502 /nfs/dbraw/zinc/72/75/02/1169727502.db2.gz INTJNMJMTVYYCS-ZJUUUORDSA-N 0 0 193.290 1.951 10 30 ADEERN C#CC[C@@H](C)Oc1cccc(N)n1 709383459 1169727596 /nfs/dbraw/zinc/72/75/96/1169727596.db2.gz SJLUXSYRMSEMBH-MRVPVSSYSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC(=O)N[C@@H]1C[C@H](C)CC(C)(C)C1 709466308 1169727624 /nfs/dbraw/zinc/72/76/24/1169727624.db2.gz INTJNMJMTVYYCS-VHSXEESVSA-N 0 0 193.290 1.951 10 30 ADEERN C#CC[C@@H](C)Oc1ncccc1N 709382385 1169728127 /nfs/dbraw/zinc/72/81/27/1169728127.db2.gz OHNOZXJSQQJCQS-MRVPVSSYSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC[C@H](C)Oc1ncccc1N 709382387 1169728168 /nfs/dbraw/zinc/72/81/68/1169728168.db2.gz OHNOZXJSQQJCQS-QMMMGPOBSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC(=O)N(CC#N)Cc1ccccc1 710267451 1169728293 /nfs/dbraw/zinc/72/82/93/1169728293.db2.gz PQPCJJGNKCWESL-UHFFFAOYSA-N 0 0 198.225 1.172 10 30 ADEERN C#CC1CCN(C(=O)CCS)CC1 709518779 1169728707 /nfs/dbraw/zinc/72/87/07/1169728707.db2.gz SJKMWLUWVLIRPB-UHFFFAOYSA-N 0 0 197.303 1.178 10 30 ADEERN CC(C)OC(=O)NC1(C#N)CCC1 711278156 1169729041 /nfs/dbraw/zinc/72/90/41/1169729041.db2.gz RPCSURRWGBBQGO-UHFFFAOYSA-N 0 0 182.223 1.567 10 30 ADEERN C=CCS(=O)(=O)N[C@@H](C)CCC 711092125 1169729137 /nfs/dbraw/zinc/72/91/37/1169729137.db2.gz FYQNWQUEOCLSBS-QMMMGPOBSA-N 0 0 191.296 1.280 10 30 ADEERN C#CCN(C)Cc1csnc1OC 712057335 1169729273 /nfs/dbraw/zinc/72/92/73/1169729273.db2.gz ZJMRLDBLTSXIJT-UHFFFAOYSA-N 0 0 196.275 1.217 10 30 ADEERN C=CCS(=O)(=O)N(C)[C@@H](C)CC 711094475 1169729424 /nfs/dbraw/zinc/72/94/24/1169729424.db2.gz UVTCPUZPVPSGPT-QMMMGPOBSA-N 0 0 191.296 1.233 10 30 ADEERN C=CCS(=O)(=O)N[C@H](C)CCC 711092123 1169729454 /nfs/dbraw/zinc/72/94/54/1169729454.db2.gz FYQNWQUEOCLSBS-MRVPVSSYSA-N 0 0 191.296 1.280 10 30 ADEERN CCCCNC(=O)NC1(C#N)CCC1 711272667 1169729543 /nfs/dbraw/zinc/72/95/43/1169729543.db2.gz DWGSTSGOJMQIRU-UHFFFAOYSA-N 0 0 195.266 1.532 10 30 ADEERN C=CCS(=O)(=O)NC1(C)CCC1 711065040 1169729689 /nfs/dbraw/zinc/72/96/89/1169729689.db2.gz VXLMNAAXGYDGNJ-UHFFFAOYSA-N 0 0 189.280 1.034 10 30 ADEERN C=CCCCNS(=O)(=O)CC=C 711064464 1169729720 /nfs/dbraw/zinc/72/97/20/1169729720.db2.gz PCMLXULGMLHXDV-UHFFFAOYSA-N 0 0 189.280 1.058 10 30 ADEERN C=CCS(=O)(=O)NC[C@@H](C)CC 711092570 1169729940 /nfs/dbraw/zinc/72/99/40/1169729940.db2.gz HUQSDHMXRSNJNO-QMMMGPOBSA-N 0 0 191.296 1.138 10 30 ADEERN C=CCS(=O)(=O)N(C)C(C)(C)C 711042514 1169729980 /nfs/dbraw/zinc/72/99/80/1169729980.db2.gz UBWHCSDDUYHIQC-UHFFFAOYSA-N 0 0 191.296 1.233 10 30 ADEERN CCCNC(=O)NC1(C#N)CCC1 711277294 1169730219 /nfs/dbraw/zinc/73/02/19/1169730219.db2.gz QCGSVRQHUKTREL-UHFFFAOYSA-N 0 0 181.239 1.142 10 30 ADEERN C=CCS(=O)(=O)N(CC)C(C)C 711065151 1169730498 /nfs/dbraw/zinc/73/04/98/1169730498.db2.gz XZBXERUPJNZENU-UHFFFAOYSA-N 0 0 191.296 1.233 10 30 ADEERN C=CCS(=O)(=O)NC[C@H](C)CC 711092567 1169730538 /nfs/dbraw/zinc/73/05/38/1169730538.db2.gz HUQSDHMXRSNJNO-MRVPVSSYSA-N 0 0 191.296 1.138 10 30 ADEERN C=CCOC(=O)NC1CCC1 712332200 1169730778 /nfs/dbraw/zinc/73/07/78/1169730778.db2.gz BIFSJLVOSJSTOV-UHFFFAOYSA-N 0 0 155.197 1.451 10 30 ADEERN N#CC1(NC(=O)NCC2CC2)CCC1 711217793 1169730899 /nfs/dbraw/zinc/73/08/99/1169730899.db2.gz RPUXVBUFBZSODS-UHFFFAOYSA-N 0 0 193.250 1.142 10 30 ADEERN C=CCS(=O)(=O)Nc1cccnc1 711173733 1169730915 /nfs/dbraw/zinc/73/09/15/1169730915.db2.gz BLBWVBGNXVAKMQ-UHFFFAOYSA-N 0 0 198.247 1.009 10 30 ADEERN CCCOC(=O)NC1(C#N)CCC1 711272602 1169730927 /nfs/dbraw/zinc/73/09/27/1169730927.db2.gz DKKYUDCSMWUXJC-UHFFFAOYSA-N 0 0 182.223 1.569 10 30 ADEERN C=C(C)Cc1cnc(OC)nc1 711287638 1169731069 /nfs/dbraw/zinc/73/10/69/1169731069.db2.gz MLCHLLUELLAEQX-UHFFFAOYSA-N 0 0 164.208 1.604 10 30 ADEERN C=CCS(=O)(=O)N(CC)CCC 711093223 1169731279 /nfs/dbraw/zinc/73/12/79/1169731279.db2.gz MSWMYMTZXSJMKS-UHFFFAOYSA-N 0 0 191.296 1.234 10 30 ADEERN C=CCS(=O)(=O)NCC(C)(C)C 711094476 1169731638 /nfs/dbraw/zinc/73/16/38/1169731638.db2.gz VAFQRKOAUUEGJB-UHFFFAOYSA-N 0 0 191.296 1.138 10 30 ADEERN C=CCS(=O)(=O)N(C)[C@H](C)CC 711094474 1169731672 /nfs/dbraw/zinc/73/16/72/1169731672.db2.gz UVTCPUZPVPSGPT-MRVPVSSYSA-N 0 0 191.296 1.233 10 30 ADEERN CC(C)COC(=O)NC1(C#N)CCC1 711274688 1169731738 /nfs/dbraw/zinc/73/17/38/1169731738.db2.gz KIAROFNKJKNAQO-UHFFFAOYSA-N 0 0 196.250 1.815 10 30 ADEERN C=CCOC(=O)NC1(C#N)CCC1 711260470 1169731787 /nfs/dbraw/zinc/73/17/87/1169731787.db2.gz AJJQJBZJYPQKFH-UHFFFAOYSA-N 0 0 180.207 1.345 10 30 ADEERN CC[C@@H](CC#N)N1C[C@H](F)[C@H](F)C1 714561927 1169732239 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308342619 566299992 /nfs/dbraw/zinc/29/99/92/566299992.db2.gz RVFHKSWZYLISEG-ZJUUUORDSA-N 0 0 179.263 1.705 10 30 ADEERN C=CCNC(=O)CCOCC1CC1 308342956 566300032 /nfs/dbraw/zinc/30/00/32/566300032.db2.gz SBTKNAHSHSSZTF-UHFFFAOYSA-N 0 0 183.251 1.105 10 30 ADEERN CC#CCCCC(=O)N[C@H]1C[C@@H]1C 308342613 566300046 /nfs/dbraw/zinc/30/00/46/566300046.db2.gz RVFHKSWZYLISEG-UWVGGRQHSA-N 0 0 179.263 1.705 10 30 ADEERN CC#CCCCC(=O)N[C@@H]1C[C@@H]1C 308342616 566300090 /nfs/dbraw/zinc/30/00/90/566300090.db2.gz RVFHKSWZYLISEG-VHSXEESVSA-N 0 0 179.263 1.705 10 30 ADEERN CC#CCCCC(=O)N[C@@H]1C[C@H]1C 308342609 566300119 /nfs/dbraw/zinc/30/01/19/566300119.db2.gz RVFHKSWZYLISEG-NXEZZACHSA-N 0 0 179.263 1.705 10 30 ADEERN C=CCCCN1C(=O)CN(CC)C1=O 349043423 566302932 /nfs/dbraw/zinc/30/29/32/566302932.db2.gz CXOFCKBXLOXNJW-UHFFFAOYSA-N 0 0 196.250 1.237 10 30 ADEERN C=CCCCCN1C(=O)CN(C)C1=O 349117483 566302960 /nfs/dbraw/zinc/30/29/60/566302960.db2.gz COGZATJCRXAFSC-UHFFFAOYSA-N 0 0 196.250 1.237 10 30 ADEERN CCN(CC#N)Cc1conc1C 590345374 566308731 /nfs/dbraw/zinc/30/87/31/566308731.db2.gz WXCYCALACFCZRO-UHFFFAOYSA-N 0 0 179.223 1.329 10 30 ADEERN Cc1nocc1CN(C)C[C@H](C)C#N 590347601 566308769 /nfs/dbraw/zinc/30/87/69/566308769.db2.gz BJSSQROLBCKYRH-MRVPVSSYSA-N 0 0 193.250 1.575 10 30 ADEERN Cc1nocc1CN(C)[C@H](C)CC#N 590349627 566308790 /nfs/dbraw/zinc/30/87/90/566308790.db2.gz FPOTYMWRYGWTGX-MRVPVSSYSA-N 0 0 193.250 1.717 10 30 ADEERN CC1CN(C(=O)CC2(C#N)CC2)C1 590348030 566308810 /nfs/dbraw/zinc/30/88/10/566308810.db2.gz MZNMKTJFIBAAGM-UHFFFAOYSA-N 0 0 178.235 1.159 10 30 ADEERN Cc1nocc1CN(C)[C@@H](C)CC#N 590349628 566308831 /nfs/dbraw/zinc/30/88/31/566308831.db2.gz FPOTYMWRYGWTGX-QMMMGPOBSA-N 0 0 193.250 1.717 10 30 ADEERN Cc1nocc1CN(C)C[C@@H](C)C#N 590347602 566308861 /nfs/dbraw/zinc/30/88/61/566308861.db2.gz BJSSQROLBCKYRH-QMMMGPOBSA-N 0 0 193.250 1.575 10 30 ADEERN CCN(CCC#N)Cc1conc1C 590345141 566308905 /nfs/dbraw/zinc/30/89/05/566308905.db2.gz SXPZNGLDHWEGIZ-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/31/79/70/1170317970.db2.gz BTESCJCXKLOCFR-ZCFIWIBFSA-N 0 0 166.180 1.089 10 30 ADEERN C#C[C@@H](C)[N@H+](C)CCc1ccns1 1333036018 1170318434 /nfs/dbraw/zinc/31/84/34/1170318434.db2.gz DOLNXAFOQCBAIJ-SECBINFHSA-N 0 0 194.303 1.639 10 30 ADEERN C#CCO[C@@H](C)c1nnc(C)o1 1333090778 1170318495 /nfs/dbraw/zinc/31/84/95/1170318495.db2.gz BTESCJCXKLOCFR-LURJTMIESA-N 0 0 166.180 1.089 10 30 ADEERN C=CC[C@H](C)[N@@H+]1CCn2cncc2C1 1333039014 1170318620 /nfs/dbraw/zinc/31/86/20/1170318620.db2.gz UXCBSVWWOFBJIV-JTQLQIEISA-N 0 0 191.278 1.663 10 30 ADEERN C#CCN(Cc1nc[nH]n1)C(C)(C)C 1333275498 1170318880 /nfs/dbraw/zinc/31/88/80/1170318880.db2.gz IZTBMIALUPQGKQ-UHFFFAOYSA-N 0 0 192.266 1.038 10 30 ADEERN C/C=C\COC(=O)[C@@H](C)CC#N 1333246264 1170319056 /nfs/dbraw/zinc/31/90/56/1170319056.db2.gz SDHGXGDZEYCNFO-VEMNSZJBSA-N 0 0 167.208 1.655 10 30 ADEERN C[C@H](CC#N)C(=O)OC/C=C/Cl 1333244794 1170319487 /nfs/dbraw/zinc/31/94/87/1170319487.db2.gz KHMIQAIZOAXTTM-NUOXCJHRSA-N 0 0 187.626 1.832 10 30 ADEERN C=CC[C@@H](C)OC(=O)[C@H]1CCC(=O)O1 1333177900 1170319529 /nfs/dbraw/zinc/31/95/29/1170319529.db2.gz IEMBMGYTVFKAFG-HTQZYQBOSA-N 0 0 198.218 1.200 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@H]1CCC(=O)O1 1333177916 1170319762 /nfs/dbraw/zinc/31/97/62/1170319762.db2.gz IEMBMGYTVFKAFG-JGVFFNPUSA-N 0 0 198.218 1.200 10 30 ADEERN C=CCOC(=O)[C@H](C)CC#N 1333243993 1170319822 /nfs/dbraw/zinc/31/98/22/1170319822.db2.gz CMRGZEDZADNSPA-SSDOTTSWSA-N 0 0 153.181 1.265 10 30 ADEERN CC#CCCOC(=O)[C@@H](C)CC#N 1333247287 1170319950 /nfs/dbraw/zinc/31/99/50/1170319950.db2.gz WWZNLDSEKSPTMI-VIFPVBQESA-N 0 0 179.219 1.493 10 30 ADEERN C/C=C\COC(=O)[C@H](C)CC#N 1333246262 1170319980 /nfs/dbraw/zinc/31/99/80/1170319980.db2.gz SDHGXGDZEYCNFO-TUUFMJSCSA-N 0 0 167.208 1.655 10 30 ADEERN CCCCC=Nn1nnc(C)c1C 1333199493 1170320147 /nfs/dbraw/zinc/32/01/47/1170320147.db2.gz HVOCFLXOTAOORH-UHFFFAOYSA-N 0 0 180.255 1.919 10 30 ADEERN C=CCOC(=O)[C@@H](C)CC#N 1333243995 1170320329 /nfs/dbraw/zinc/32/03/29/1170320329.db2.gz CMRGZEDZADNSPA-ZETCQYMHSA-N 0 0 153.181 1.265 10 30 ADEERN C/C=C/COC(=O)[C@H](C)CC#N 1333246257 1170320341 /nfs/dbraw/zinc/32/03/41/1170320341.db2.gz SDHGXGDZEYCNFO-MPJRPATESA-N 0 0 167.208 1.655 10 30 ADEERN C=C(C)COC(=O)[C@@H](C)CC#N 1333244149 1170320358 /nfs/dbraw/zinc/32/03/58/1170320358.db2.gz FEHGZLAMLYSSHU-QMMMGPOBSA-N 0 0 167.208 1.655 10 30 ADEERN C[C@@H](CC#N)C(=O)OC/C=C\Cl 1333244797 1170320375 /nfs/dbraw/zinc/32/03/75/1170320375.db2.gz KHMIQAIZOAXTTM-ZZZKRKDRSA-N 0 0 187.626 1.832 10 30 ADEERN C=C(C)COC(=O)[C@H](C)CC#N 1333244121 1170320741 /nfs/dbraw/zinc/32/07/41/1170320741.db2.gz FEHGZLAMLYSSHU-MRVPVSSYSA-N 0 0 167.208 1.655 10 30 ADEERN C/C=C/COC(=O)[C@@H](C)CC#N 1333246260 1170320819 /nfs/dbraw/zinc/32/08/19/1170320819.db2.gz SDHGXGDZEYCNFO-RTMURIBGSA-N 0 0 167.208 1.655 10 30 ADEERN CC#CCCOC(=O)[C@H](C)CC#N 1333247286 1170321086 /nfs/dbraw/zinc/32/10/86/1170321086.db2.gz WWZNLDSEKSPTMI-SECBINFHSA-N 0 0 179.219 1.493 10 30 ADEERN C=CCON=C1CC[C@@H](C(=O)OC)C1 1333183925 1170321393 /nfs/dbraw/zinc/32/13/93/1170321393.db2.gz NJIOIBMTDJRDNI-MRVPVSSYSA-N 0 0 197.234 1.518 10 30 ADEERN C[C@H](CC#N)C(=O)OC/C=C\Cl 1333244793 1170321417 /nfs/dbraw/zinc/32/14/17/1170321417.db2.gz KHMIQAIZOAXTTM-DQZUBPPWSA-N 0 0 187.626 1.832 10 30 ADEERN C=CCON=C1CC[C@H](C(=O)OC)C1 1333183926 1170321450 /nfs/dbraw/zinc/32/14/50/1170321450.db2.gz NJIOIBMTDJRDNI-QMMMGPOBSA-N 0 0 197.234 1.518 10 30 ADEERN C[C@@H](CC#N)C(=O)OCC1CC1 1333246445 1170321586 /nfs/dbraw/zinc/32/15/86/1170321586.db2.gz SSOXXROBULQGEY-ZETCQYMHSA-N 0 0 167.208 1.489 10 30 ADEERN C[C@@H](CC#N)C(=O)OC/C=C/Cl 1333244796 1170321603 /nfs/dbraw/zinc/32/16/03/1170321603.db2.gz KHMIQAIZOAXTTM-XBBYQOBLSA-N 0 0 187.626 1.832 10 30 ADEERN C[C@H](CC#N)C(=O)OCC1CC1 1333246444 1170321674 /nfs/dbraw/zinc/32/16/74/1170321674.db2.gz SSOXXROBULQGEY-SSDOTTSWSA-N 0 0 167.208 1.489 10 30 ADEERN C=CC[C@@H](C)OC(=O)C1(O)CCC1 1333331506 1170322463 /nfs/dbraw/zinc/32/24/63/1170322463.db2.gz ZDYQCDHXKVJICQ-MRVPVSSYSA-N 0 0 184.235 1.409 10 30 ADEERN C=CC[C@H](C)OC(=O)C1(O)CCC1 1333331507 1170323314 /nfs/dbraw/zinc/32/33/14/1170323314.db2.gz ZDYQCDHXKVJICQ-QMMMGPOBSA-N 0 0 184.235 1.409 10 30 ADEERN C=C(C)C[C@@H](CO)NC(=O)CC(C)C 1333580702 1170323882 /nfs/dbraw/zinc/32/38/82/1170323882.db2.gz ZXYIUNCEBNMIRT-JTQLQIEISA-N 0 0 199.294 1.476 10 30 ADEERN C#C[C@@H]1CCCCN1CC1(C#N)CC1 1333436987 1170324544 /nfs/dbraw/zinc/32/45/44/1170324544.db2.gz DLABCVGSLOYEFR-LLVKDONJSA-N 0 0 188.274 1.778 10 30 ADEERN C=C(CO)C(=O)N[C@@H]1CC=CC[C@H]1C 1333573079 1170324906 /nfs/dbraw/zinc/32/49/06/1170324906.db2.gz GVKRTPZQGHINPM-PSASIEDQSA-N 0 0 195.262 1.006 10 30 ADEERN C=CC(C)(C)NC(=O)CC[C@@H](C)OC 1333580890 1170325326 /nfs/dbraw/zinc/32/53/26/1170325326.db2.gz JTLMKCXCHDYMHJ-SECBINFHSA-N 0 0 199.294 1.882 10 30 ADEERN C=CC(C)(C)NC(=O)CC[C@H](C)OC 1333580891 1170325335 /nfs/dbraw/zinc/32/53/35/1170325335.db2.gz JTLMKCXCHDYMHJ-VIFPVBQESA-N 0 0 199.294 1.882 10 30 ADEERN C#C[C@H]1CCCCN1CC1(C#N)CC1 1333436989 1170325489 /nfs/dbraw/zinc/32/54/89/1170325489.db2.gz DLABCVGSLOYEFR-NSHDSACASA-N 0 0 188.274 1.778 10 30 ADEERN C#C[C@@H](C)N(C)Cc1cncc(C#N)c1 1333485638 1170325534 /nfs/dbraw/zinc/32/55/34/1170325534.db2.gz GSDXQFYYFDSOAX-SNVBAGLBSA-N 0 0 199.257 1.407 10 30 ADEERN C=CC(C)(C)NC(=O)CCCC(C)=O 1333581675 1170325637 /nfs/dbraw/zinc/32/56/37/1170325637.db2.gz UYJDUNVHAQXGBM-UHFFFAOYSA-N 0 0 197.278 1.827 10 30 ADEERN C=C(C)C[C@H](CO)NC(=O)CC(C)C 1333580704 1170325882 /nfs/dbraw/zinc/32/58/82/1170325882.db2.gz ZXYIUNCEBNMIRT-SNVBAGLBSA-N 0 0 199.294 1.476 10 30 ADEERN C#C[C@H](C)N(C)Cc1cncc(C#N)c1 1333485637 1170326872 /nfs/dbraw/zinc/32/68/72/1170326872.db2.gz GSDXQFYYFDSOAX-JTQLQIEISA-N 0 0 199.257 1.407 10 30 ADEERN C=CC(C)(C)NC(=O)CCC(C)=O 1333628165 1170327600 /nfs/dbraw/zinc/32/76/00/1170327600.db2.gz SDWSIUPVRJURKB-UHFFFAOYSA-N 0 0 183.251 1.436 10 30 ADEERN C=CC(C)(C)NC(=O)[C@H]1CCC=CO1 1333627994 1170327628 /nfs/dbraw/zinc/32/76/28/1170327628.db2.gz QKVTUHXFDXUUDW-SECBINFHSA-N 0 0 195.262 1.760 10 30 ADEERN C=CC(C)(C)NC(=O)[C@@H](CC)OCC 1333628111 1170328134 /nfs/dbraw/zinc/32/81/34/1170328134.db2.gz RCCKNMVAIDSYDP-SECBINFHSA-N 0 0 199.294 1.882 10 30 ADEERN C#CCCCC(=O)Nc1ccns1 1333662239 1170328410 /nfs/dbraw/zinc/32/84/10/1170328410.db2.gz NECFONPMKYNLSU-UHFFFAOYSA-N 0 0 194.259 1.885 10 30 ADEERN C=CC(C)(C)NC(=O)[C@@H]1CCC=CO1 1333627995 1170329088 /nfs/dbraw/zinc/32/90/88/1170329088.db2.gz QKVTUHXFDXUUDW-VIFPVBQESA-N 0 0 195.262 1.760 10 30 ADEERN C=CC(C)(C)NC(=O)Cc1cc[nH]n1 1333628402 1170329400 /nfs/dbraw/zinc/32/94/00/1170329400.db2.gz VTUULLDEENYCQX-UHFFFAOYSA-N 0 0 193.250 1.033 10 30 ADEERN Cc1nnn(N=CC2CC2)c1C 1333641962 1170329634 /nfs/dbraw/zinc/32/96/34/1170329634.db2.gz FOUGNYKZBROTRD-UHFFFAOYSA-N 0 0 164.212 1.139 10 30 ADEERN C=CC(C)(C)NC(=O)[C@H](CC)OCC 1333628112 1170330073 /nfs/dbraw/zinc/33/00/73/1170330073.db2.gz RCCKNMVAIDSYDP-VIFPVBQESA-N 0 0 199.294 1.882 10 30 ADEERN C=CC(C)(C)NC(=O)C1=COCC1 1333627707 1170330090 /nfs/dbraw/zinc/33/00/90/1170330090.db2.gz KGUXNYMEVKWUQK-UHFFFAOYSA-N 0 0 181.235 1.371 10 30 ADEERN C=CC(C)(C)NC(=O)c1cnccn1 1333627532 1170330248 /nfs/dbraw/zinc/33/02/48/1170330248.db2.gz BWSLSVXQQXUSTF-UHFFFAOYSA-N 0 0 191.234 1.171 10 30 ADEERN C=CC(C)(C)NC(=O)NCCC#CC 1333813581 1170330538 /nfs/dbraw/zinc/33/05/38/1170330538.db2.gz IQTUGPWKOMARGN-UHFFFAOYSA-N 0 0 194.278 1.664 10 30 ADEERN C#CC(=O)Nc1ccc2cc[nH]c2c1 1333766612 1170330791 /nfs/dbraw/zinc/33/07/91/1170330791.db2.gz BYOLTDPADRABST-UHFFFAOYSA-N 0 0 184.198 1.740 10 30 ADEERN C#CCN(CC1(C#N)CC1)C(C)C 1333757254 1170332087 /nfs/dbraw/zinc/33/20/87/1170332087.db2.gz FCATWMHIZUSUTK-UHFFFAOYSA-N 0 0 176.263 1.634 10 30 ADEERN C#CCN(CC#N)CC1(OC)CCC1 1333733308 1170332819 /nfs/dbraw/zinc/33/28/19/1170332819.db2.gz SCBYMOOOLMOKQA-UHFFFAOYSA-N 0 0 192.262 1.014 10 30 ADEERN C=C(C)CN(C)c1cc(C)cnn1 1333809679 1170332961 /nfs/dbraw/zinc/33/29/61/1170332961.db2.gz SIRUSTBWMROLSQ-UHFFFAOYSA-N 0 0 177.251 1.797 10 30 ADEERN C#CC[C@H]1C(=O)N(CC(C)C)N=C1C 1333842439 1170332970 /nfs/dbraw/zinc/33/29/70/1170332970.db2.gz XSTBTSDTFOHNMB-SNVBAGLBSA-N 0 0 192.262 1.500 10 30 ADEERN C#CC[C@@H]1C(=O)N(CC(C)C)N=C1C 1333842438 1170333208 /nfs/dbraw/zinc/33/32/08/1170333208.db2.gz XSTBTSDTFOHNMB-JTQLQIEISA-N 0 0 192.262 1.500 10 30 ADEERN C#CC1(F)CN(CC2(OC)CCC2)C1 1333733784 1170333333 /nfs/dbraw/zinc/33/33/33/1170333333.db2.gz IWMOVJRMRSBMNL-UHFFFAOYSA-N 0 0 197.253 1.213 10 30 ADEERN C#CCC1(NC(=O)CC2CC2)CCC1 1334022645 1170335131 /nfs/dbraw/zinc/33/51/31/1170335131.db2.gz LTCWKXCGIHAYKW-UHFFFAOYSA-N 0 0 191.274 1.849 10 30 ADEERN C=CC(C)(C)NC(=O)COCC 1333921072 1170335362 /nfs/dbraw/zinc/33/53/62/1170335362.db2.gz MRQHTLQLJQPACC-UHFFFAOYSA-N 0 0 171.240 1.104 10 30 ADEERN C=CC(C)(C)NC(=O)C1CCC1 1334067126 1170336487 /nfs/dbraw/zinc/33/64/87/1170336487.db2.gz UDBPMZQUHITNEN-UHFFFAOYSA-N 0 0 167.252 1.867 10 30 ADEERN C=CCCCN(CC)C(=O)C(=C)CO 1334066488 1170336629 /nfs/dbraw/zinc/33/66/29/1170336629.db2.gz OKRPRTLTEFNTAJ-UHFFFAOYSA-N 0 0 197.278 1.350 10 30 ADEERN C#CC(=O)N[C@H]1CCC[C@H](F)C1 1334232751 1170336819 /nfs/dbraw/zinc/33/68/19/1170336819.db2.gz BEGZZBAXWWIPLM-YUMQZZPRSA-N 0 0 169.199 1.017 10 30 ADEERN C#CC1(NC(=O)NC2CC2)CCCC1 1334045671 1170336845 /nfs/dbraw/zinc/33/68/45/1170336845.db2.gz IZEPJQLASZRGGT-UHFFFAOYSA-N 0 0 192.262 1.394 10 30 ADEERN C#CCN(C)Cc1cc(C)nnc1C 1334189125 1170336977 /nfs/dbraw/zinc/33/69/77/1170336977.db2.gz UFZVTKULFIABIN-UHFFFAOYSA-N 0 0 189.262 1.158 10 30 ADEERN C#CCN(C)[C@@H](C)c1ccc(F)nc1 1334189660 1170337108 /nfs/dbraw/zinc/33/71/08/1170337108.db2.gz WEWQCYMNRZKSPP-VIFPVBQESA-N 0 0 192.237 1.847 10 30 ADEERN C=CC(C)(C)NC(=O)c1ccc[nH]1 1334065482 1170337534 /nfs/dbraw/zinc/33/75/34/1170337534.db2.gz APZSCQWIMUXIKM-UHFFFAOYSA-N 0 0 178.235 1.709 10 30 ADEERN C=CC(C)(C)NC(=O)[C@@H]1CCOC1 1334067132 1170338340 /nfs/dbraw/zinc/33/83/40/1170338340.db2.gz UGAPKRQLUCOMFS-MRVPVSSYSA-N 0 0 183.251 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/nfs/dbraw/zinc/65/14/47/1170651447.db2.gz UYZKODUBAWKJEL-PSASIEDQSA-N 0 0 197.278 1.087 10 30 ADEERN C=C/C=C/CC(=O)NCC(=C)C 1556277644 1170651468 /nfs/dbraw/zinc/65/14/68/1170651468.db2.gz ZOYYVIDWAPEXDH-AATRIKPKSA-N 0 0 165.236 1.811 10 30 ADEERN C=CC(C)(C)C(=O)NC[C@@H](C)CCO 1545476908 1170651540 /nfs/dbraw/zinc/65/15/40/1170651540.db2.gz CJNVJOIBKVSOMT-VIFPVBQESA-N 0 0 199.294 1.333 10 30 ADEERN CC#CCCNC(=O)CCCCCO 1546230218 1170651857 /nfs/dbraw/zinc/65/18/57/1170651857.db2.gz LTVUFJONJQRNRC-UHFFFAOYSA-N 0 0 197.278 1.069 10 30 ADEERN C=C(CO)C(=O)NC[C@@H]1CCC[C@@H]1C 1556343560 1170652521 /nfs/dbraw/zinc/65/25/21/1170652521.db2.gz UYZKODUBAWKJEL-WPRPVWTQSA-N 0 0 197.278 1.087 10 30 ADEERN C=C(CO)C(=O)NC[C@H]1CCC[C@@H]1C 1556343559 1170652530 /nfs/dbraw/zinc/65/25/30/1170652530.db2.gz UYZKODUBAWKJEL-WCBMZHEXSA-N 0 0 197.278 1.087 10 30 ADEERN CC1=CCCN(C(=O)[C@@H]2C[C@@H]2C#N)C1 1556375193 1170652607 /nfs/dbraw/zinc/65/26/07/1170652607.db2.gz CNOBPACECLGVDC-NXEZZACHSA-N 0 0 190.246 1.325 10 30 ADEERN C=C(CC)C(=O)N1CC[C@H](CO)[C@@H]1C 1556387846 1170652622 /nfs/dbraw/zinc/65/26/22/1170652622.db2.gz MNHBMRCOXHSTFW-VHSXEESVSA-N 0 0 197.278 1.182 10 30 ADEERN C=C(CC)C(=O)N1CC[C@@H](CO)[C@@H]1C 1556387845 1170652625 /nfs/dbraw/zinc/65/26/25/1170652625.db2.gz MNHBMRCOXHSTFW-UWVGGRQHSA-N 0 0 197.278 1.182 10 30 ADEERN C=C(CC)C(=O)N1CC[C@@H](CO)[C@H]1C 1556387847 1170652628 /nfs/dbraw/zinc/65/26/28/1170652628.db2.gz MNHBMRCOXHSTFW-ZJUUUORDSA-N 0 0 197.278 1.182 10 30 ADEERN C=C(CO)C(=O)NC[C@@H]1CCC[C@H]1C 1556343558 1170652644 /nfs/dbraw/zinc/65/26/44/1170652644.db2.gz UYZKODUBAWKJEL-SCZZXKLOSA-N 0 0 197.278 1.087 10 30 ADEERN C=C(CC)C(=O)N1CC[C@H](CO)[C@H]1C 1556387844 1170652653 /nfs/dbraw/zinc/65/26/53/1170652653.db2.gz MNHBMRCOXHSTFW-NXEZZACHSA-N 0 0 197.278 1.182 10 30 ADEERN C=C1CN(C(=O)c2ccccn2)C1 1557456927 1170652976 /nfs/dbraw/zinc/65/29/76/1170652976.db2.gz VSUSZRVTEQLOPG-UHFFFAOYSA-N 0 0 174.203 1.094 10 30 ADEERN CC#CC(=O)Nc1ccns1 1557781094 1170652997 /nfs/dbraw/zinc/65/29/97/1170652997.db2.gz VUPUYIXYHQCOMJ-UHFFFAOYSA-N 0 0 166.205 1.105 10 30 ADEERN C=C(C)CCC(=O)N(C)C1CC(O)C1 1558963529 1170653154 /nfs/dbraw/zinc/65/31/54/1170653154.db2.gz QXQCUCXVSWHTHO-UHFFFAOYSA-N 0 0 197.278 1.324 10 30 ADEERN C=CCCC(=O)Nc1c[nH][nH]c1=O 1558988628 1170653194 /nfs/dbraw/zinc/65/31/94/1170653194.db2.gz YSCDTOIWEZORGG-UHFFFAOYSA-N 0 0 181.195 1.020 10 30 ADEERN CC#CC(=O)Nc1ccsn1 1558074486 1170653319 /nfs/dbraw/zinc/65/33/19/1170653319.db2.gz AWKLBJSKHMGLSL-UHFFFAOYSA-N 0 0 166.205 1.105 10 30 ADEERN C=C(CC)C(=O)NCc1cnoc1C 1558564409 1170653446 /nfs/dbraw/zinc/65/34/46/1170653446.db2.gz IRGYZCWSILSLEI-UHFFFAOYSA-N 0 0 194.234 1.565 10 30 ADEERN C#CCONC(=O)c1ccsc1C 1557457444 1170653775 /nfs/dbraw/zinc/65/37/75/1170653775.db2.gz FFXHKGSCNYTWOT-UHFFFAOYSA-N 0 0 195.243 1.351 10 30 ADEERN C#CC(=O)Nc1cc2cc[nH]c2cn1 1559005916 1170653956 /nfs/dbraw/zinc/65/39/56/1170653956.db2.gz NVWAAFOSIRICIN-UHFFFAOYSA-N 0 0 185.186 1.135 10 30 ADEERN C#CC(=O)Nc1cccc(SC)n1 1558978521 1170653964 /nfs/dbraw/zinc/65/39/64/1170653964.db2.gz FCDFVJPWJYEWFW-UHFFFAOYSA-N 0 0 192.243 1.375 10 30 ADEERN C=C[C@](C)(O)C(=O)Nc1ccsn1 1558075489 1170654056 /nfs/dbraw/zinc/65/40/56/1170654056.db2.gz WFSNMMUVNRHABV-QMMMGPOBSA-N 0 0 198.247 1.019 10 30 ADEERN C=C[C@@](C)(O)C(=O)Nc1ccsn1 1558075488 1170654064 /nfs/dbraw/zinc/65/40/64/1170654064.db2.gz WFSNMMUVNRHABV-MRVPVSSYSA-N 0 0 198.247 1.019 10 30 ADEERN C=C1CN(C(=O)c2coc(C#N)c2)C1 1557456093 1170654067 /nfs/dbraw/zinc/65/40/67/1170654067.db2.gz ALCGCKUYZZSBAD-UHFFFAOYSA-N 0 0 188.186 1.163 10 30 ADEERN CC#CC(=O)Nc1cnn2ccccc12 1557722994 1170654130 /nfs/dbraw/zinc/65/41/30/1170654130.db2.gz HYKQRFOTBBCBIH-UHFFFAOYSA-N 0 0 199.213 1.296 10 30 ADEERN C#CC(=O)NCc1cccc2[nH]ccc12 1559027238 1170654278 /nfs/dbraw/zinc/65/42/78/1170654278.db2.gz PZUHUAFACDYLNW-UHFFFAOYSA-N 0 0 198.225 1.417 10 30 ADEERN O=C(/C=C/C=C(Cl)Cl)NO 1558908290 1170654307 /nfs/dbraw/zinc/65/43/07/1170654307.db2.gz DXDXTACQKBKDIE-HNQUOIGGSA-N 0 0 182.006 1.367 10 30 ADEERN C#Cc1ccc(C(=O)N2CC(=C)C2)cn1 1557456315 1170654383 /nfs/dbraw/zinc/65/43/83/1170654383.db2.gz HHPLITAGBUSGGC-UHFFFAOYSA-N 0 0 198.225 1.075 10 30 ADEERN C=CCCONC(=O)c1ccoc1 1557717068 1170654475 /nfs/dbraw/zinc/65/44/75/1170654475.db2.gz BAHZTAWTAOIOSX-UHFFFAOYSA-N 0 0 181.191 1.517 10 30 ADEERN CC#CC(=O)Nc1ccc(O)cc1O 1558155570 1170654567 /nfs/dbraw/zinc/65/45/67/1170654567.db2.gz OLGVMSFARUYBDC-UHFFFAOYSA-N 0 0 191.186 1.060 10 30 ADEERN O=C(/C=C\C=C(Cl)Cl)NO 1558908291 1170654633 /nfs/dbraw/zinc/65/46/33/1170654633.db2.gz DXDXTACQKBKDIE-IWQZZHSRSA-N 0 0 182.006 1.367 10 30 ADEERN Cc1nccn1Cc1ccc(C#N)o1 1559389796 1170654956 /nfs/dbraw/zinc/65/49/56/1170654956.db2.gz SOCMPERRFYSSHD-UHFFFAOYSA-N 0 0 187.202 1.705 10 30 ADEERN C=C(C)Cn1cccc(F)c1=O 1559425387 1170655301 /nfs/dbraw/zinc/65/53/01/1170655301.db2.gz VOVGKSZIOHOBIM-UHFFFAOYSA-N 0 0 167.183 1.564 10 30 ADEERN CCc1noc(CSCCC#N)n1 1559422253 1170655797 /nfs/dbraw/zinc/65/57/97/1170655797.db2.gz DCBUBIGKWQSXBW-UHFFFAOYSA-N 0 0 197.263 1.779 10 30 ADEERN CC(C)C[C@H](C)N1CC(O)(CC#N)C1 1559780094 1170656844 /nfs/dbraw/zinc/65/68/44/1170656844.db2.gz RTFQHSSJAPIYPB-JTQLQIEISA-N 0 0 196.294 1.381 10 30 ADEERN CC(C)C[C@@H](C)N1CC(O)(CC#N)C1 1559780095 1170656929 /nfs/dbraw/zinc/65/69/29/1170656929.db2.gz RTFQHSSJAPIYPB-SNVBAGLBSA-N 0 0 196.294 1.381 10 30 ADEERN CC/C=C\CCN1CC(O)(CC#N)C1 1559780026 1170657058 /nfs/dbraw/zinc/65/70/58/1170657058.db2.gz QHJZUSXUTSJEKK-ARJAWSKDSA-N 0 0 194.278 1.303 10 30 ADEERN CC/C=C/CCN1CC(O)(CC#N)C1 1559780027 1170657706 /nfs/dbraw/zinc/65/77/06/1170657706.db2.gz QHJZUSXUTSJEKK-ONEGZZNKSA-N 0 0 194.278 1.303 10 30 ADEERN C=CCC[C@H]1CCCN1CC#N 1560200328 1170658717 /nfs/dbraw/zinc/65/87/17/1170658717.db2.gz SYQTVASWIKPLLI-JTQLQIEISA-N 0 0 164.252 1.941 10 30 ADEERN C=CCCCCCN1NC(=O)C[C@@H]1C 1559894295 1170658941 /nfs/dbraw/zinc/65/89/41/1170658941.db2.gz MWYWCMVCUPTMLG-JTQLQIEISA-N 0 0 196.294 1.858 10 30 ADEERN C=CCC[C@@H]1CCCN1CC#N 1560200329 1170660383 /nfs/dbraw/zinc/66/03/83/1170660383.db2.gz SYQTVASWIKPLLI-SNVBAGLBSA-N 0 0 164.252 1.941 10 30 ADEERN C=CCCCCCN1NC(=O)C[C@H]1C 1559894296 1170660615 /nfs/dbraw/zinc/66/06/15/1170660615.db2.gz MWYWCMVCUPTMLG-SNVBAGLBSA-N 0 0 196.294 1.858 10 30 ADEERN C#CC1(O)CN(CCC(C)(C)CC)C1 1560203532 1170661656 /nfs/dbraw/zinc/66/16/56/1170661656.db2.gz CYLCCGONWMPBRH-UHFFFAOYSA-N 0 0 195.306 1.493 10 30 ADEERN N#CCN1CCCC[C@H]1[C@@H]1CCCO1 1560224349 1170661696 /nfs/dbraw/zinc/66/16/96/1170661696.db2.gz VCKOPMYWPIBKDX-QWRGUYRKSA-N 0 0 194.278 1.543 10 30 ADEERN N#CCN1CCCC[C@@H]1[C@H]1CCCO1 1560224347 1170662350 /nfs/dbraw/zinc/66/23/50/1170662350.db2.gz VCKOPMYWPIBKDX-GHMZBOCLSA-N 0 0 194.278 1.543 10 30 ADEERN N#CCN1CCCC[C@@H]1[C@@H]1CCCO1 1560224348 1170662459 /nfs/dbraw/zinc/66/24/59/1170662459.db2.gz VCKOPMYWPIBKDX-MNOVXSKESA-N 0 0 194.278 1.543 10 30 ADEERN N#CCN1CCCC[C@H]1[C@H]1CCCO1 1560224350 1170662538 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CCNc1c(C#N)cccc1[N+](=O)[O-] 1651332632 1170888833 /nfs/dbraw/zinc/88/88/33/1170888833.db2.gz ALOMRQKDPZCRTL-UHFFFAOYSA-N 0 0 191.190 1.898 10 30 ADEERN C#CC(=O)Nc1nccc2cc[nH]c12 1651154278 1170889104 /nfs/dbraw/zinc/88/91/04/1170889104.db2.gz IAJVAJRXOQOIHO-UHFFFAOYSA-N 0 0 185.186 1.135 10 30 ADEERN N#Cc1ccnnc1NC/C=C\Cl 1651495405 1170889372 /nfs/dbraw/zinc/88/93/72/1170889372.db2.gz SUZZJFSIFGTFGQ-IWQZZHSRSA-N 0 0 194.625 1.513 10 30 ADEERN C#C[C@@H](C)Nc1cc(C)c(C#N)cn1 1650996831 1170890069 /nfs/dbraw/zinc/89/00/69/1170890069.db2.gz JFOLVYJTLCNPCO-SECBINFHSA-N 0 0 185.230 1.695 10 30 ADEERN N#CCCSc1ncc(F)cn1 1651130781 1170890775 /nfs/dbraw/zinc/89/07/75/1170890775.db2.gz DICSNGRJQXBEFJ-UHFFFAOYSA-N 0 0 183.211 1.621 10 30 ADEERN N#Cc1ccnnc1NC/C=C/Cl 1651495404 1170890792 /nfs/dbraw/zinc/89/07/92/1170890792.db2.gz SUZZJFSIFGTFGQ-HNQUOIGGSA-N 0 0 194.625 1.513 10 30 ADEERN COCCNc1cc(F)ccc1C#N 1649202196 1170891086 /nfs/dbraw/zinc/89/10/86/1170891086.db2.gz 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/nfs/dbraw/zinc/67/25/31/571672531.db2.gz MTSQWAQESBPXNS-ZJUUUORDSA-N 0 0 184.283 1.549 10 30 ADEERN C=C/C=C\[C@H](O)CC=C 224893624 571672594 /nfs/dbraw/zinc/67/25/94/571672594.db2.gz SKBFCQFRELFGHY-GRKOMRHMSA-N 0 0 124.183 1.666 10 30 ADEERN C#C[C@@H](C)[NH2+]Cc1ccoc1C(=O)[O-] 235220540 571672680 /nfs/dbraw/zinc/67/26/80/571672680.db2.gz SOTOMEVEFOTCLK-SSDOTTSWSA-N 0 0 193.202 1.089 10 30 ADEERN CC[C@@H](OC1CCC1)/C(N)=N/O 50520631 571672754 /nfs/dbraw/zinc/67/27/54/571672754.db2.gz UNRCKAFVHZWPQL-SSDOTTSWSA-N 0 0 172.228 1.081 10 30 ADEERN CCCSC(=O)/C=C/C(C)=O 224947069 571672794 /nfs/dbraw/zinc/67/27/94/571672794.db2.gz XXHMUSROJFPIJJ-SNAWJCMRSA-N 0 0 172.249 1.801 10 30 ADEERN C=CCC[N@@H+](CC)C[C@H](C)C(=O)[O-] 70593142 571673479 /nfs/dbraw/zinc/67/34/79/571673479.db2.gz OTGCMPYEZGLAGY-VIFPVBQESA-N 0 0 185.267 1.605 10 30 ADEERN C=C[C@@H](C)CC(=O)N1CCC[C@@H]1CO 225164007 571673056 /nfs/dbraw/zinc/67/30/56/571673056.db2.gz SSHLJPWCCDRPMC-NXEZZACHSA-N 0 0 197.278 1.182 10 30 ADEERN C=CCC[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 70593150 571673074 /nfs/dbraw/zinc/67/30/74/571673074.db2.gz HVHOMHDOHUBVJV-UWVGGRQHSA-N 0 0 197.278 1.796 10 30 ADEERN C#CC[C@@H](CO)C/C=C\C 225407203 571673112 /nfs/dbraw/zinc/67/31/12/571673112.db2.gz SPMFGKHNMUPDTQ-AZVKUDOFSA-N 0 0 138.210 1.584 10 30 ADEERN COC1(C)C=CC(=O)C=C1 55134 571673127 /nfs/dbraw/zinc/67/31/27/571673127.db2.gz KLPBMXVBHBKEDA-UHFFFAOYSA-N 0 0 138.166 1.087 10 30 ADEERN C=CCCC[NH2+]CCCC(=O)[O-] 70592526 571673128 /nfs/dbraw/zinc/67/31/28/571673128.db2.gz IQBGSPDFNNTJPB-UHFFFAOYSA-N 0 0 171.240 1.407 10 30 ADEERN C=CCCC(=O)c1cnccn1 70593477 571673229 /nfs/dbraw/zinc/67/32/29/571673229.db2.gz NWHGIOXCNVZJPX-UHFFFAOYSA-N 0 0 162.192 1.626 10 30 ADEERN C=CCCC(=O)c1ncccn1 70593479 571673320 /nfs/dbraw/zinc/67/33/20/571673320.db2.gz ZXDGUHJXPFELOK-UHFFFAOYSA-N 0 0 162.192 1.626 10 30 ADEERN C=CCCCN[C@@H](C)C(=O)OC 70591965 571673292 /nfs/dbraw/zinc/67/32/92/571673292.db2.gz YYVDVYXYTDLYGT-QMMMGPOBSA-N 0 0 171.240 1.104 10 30 ADEERN C/C=C\C(=O)C[C@H](O)CC 224814641 571674439 /nfs/dbraw/zinc/67/44/39/571674439.db2.gz CSFPKGUNXSLNJD-YSCPKTQFSA-N 0 0 142.198 1.293 10 30 ADEERN C=CCCC[NH2+]CCC(=O)[O-] 70593012 571673512 /nfs/dbraw/zinc/67/35/12/571673512.db2.gz CWTZLIVAMIJAEQ-UHFFFAOYSA-N 0 0 157.213 1.017 10 30 ADEERN C#CC[C@](C)(O)C(F)(F)F 225186267 571673514 /nfs/dbraw/zinc/67/35/14/571673514.db2.gz VVGVLHDLJBASIV-YFKPBYRVSA-N 0 0 152.115 1.323 10 30 ADEERN C=CCCC[N@@H+](CC)C[C@H](C)C(=O)[O-] 70593144 571673529 /nfs/dbraw/zinc/67/35/29/571673529.db2.gz OTXQMQVXCRPQIP-JTQLQIEISA-N 0 0 199.294 1.995 10 30 ADEERN C=CCCC[N@@H+](CCC(=O)[O-])C1CC1 70593040 571673632 /nfs/dbraw/zinc/67/36/32/571673632.db2.gz YVUMYRXYHFIFPH-UHFFFAOYSA-N 0 0 197.278 1.892 10 30 ADEERN N/C(CCCOC1CCC1)=N/O 50520617 571673679 /nfs/dbraw/zinc/67/36/79/571673679.db2.gz RRRBUXIFSYNDEV-UHFFFAOYSA-N 0 0 172.228 1.082 10 30 ADEERN C=CCCC[C@@H]1OCCC[C@@H]1O 225148923 571673686 /nfs/dbraw/zinc/67/36/86/571673686.db2.gz 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/nfs/dbraw/zinc/67/42/01/571674201.db2.gz HAOLAKDNJVEFKL-SSDOTTSWSA-N 0 0 189.280 1.098 10 30 ADEERN C=CCCCn1nc(C)c(CO)c1C 70593410 571674220 /nfs/dbraw/zinc/67/42/20/571674220.db2.gz ROPQLXJIZXYFQP-UHFFFAOYSA-N 0 0 194.278 1.958 10 30 ADEERN C=CCn1cc(CCC#N)cn1 213816233 571674230 /nfs/dbraw/zinc/67/42/30/571674230.db2.gz RWMFUSIRASFZTB-UHFFFAOYSA-N 0 0 161.208 1.525 10 30 ADEERN C=CCC[NH2+]CCCC(=O)[O-] 70592525 571674233 /nfs/dbraw/zinc/67/42/33/571674233.db2.gz DDXQIIOPGHXTQO-UHFFFAOYSA-N 0 0 157.213 1.017 10 30 ADEERN C=CCCCC(=O)CCOC 70593497 571674280 /nfs/dbraw/zinc/67/42/80/571674280.db2.gz WDHQGHIENABWDM-UHFFFAOYSA-N 0 0 156.225 1.948 10 30 ADEERN C=CCCn1nc(C)c(CO)c1C 70593409 571674283 /nfs/dbraw/zinc/67/42/83/571674283.db2.gz PLOFOVGFSURFCH-UHFFFAOYSA-N 0 0 180.251 1.568 10 30 ADEERN C=CCCC(C)=NOC(=O)NC 393376477 571674287 /nfs/dbraw/zinc/67/42/87/571674287.db2.gz VXGXMIYEGDUCCI-UHFFFAOYSA-N 0 0 170.212 1.685 10 30 ADEERN N/C(CCCCOC1CCC1)=N/O 50520632 571674332 /nfs/dbraw/zinc/67/43/32/571674332.db2.gz SXUQMHIWZFMAGL-UHFFFAOYSA-N 0 0 186.255 1.472 10 30 ADEERN C=CCCCn1ccnc1CO 70593412 571674397 /nfs/dbraw/zinc/67/43/97/571674397.db2.gz MYOBWAIDUPJPAF-UHFFFAOYSA-N 0 0 166.224 1.342 10 30 ADEERN C=CCCSCC[C@@H]([NH3+])C(=O)[O-] 70592676 571674424 /nfs/dbraw/zinc/67/44/24/571674424.db2.gz OXRJYFWZKNHLPY-SSDOTTSWSA-N 0 0 189.280 1.098 10 30 ADEERN C=CCC[N@@H+](CCC(=O)[O-])C1CC1 70593039 571674462 /nfs/dbraw/zinc/67/44/62/571674462.db2.gz HCLCUIDWUFLJPP-UHFFFAOYSA-N 0 0 183.251 1.502 10 30 ADEERN O=CC[C@@H]1CCN(CC(F)(F)F)C1 213824004 571674520 /nfs/dbraw/zinc/67/45/20/571674520.db2.gz DXXIURNQLQONDS-ZETCQYMHSA-N 0 0 195.184 1.460 10 30 ADEERN C=CC[C@@H](/C=C\C)OCCO 225145194 571674592 /nfs/dbraw/zinc/67/45/92/571674592.db2.gz HNMZRHKYFDGCBX-RNEXMXFGSA-N 0 0 156.225 1.516 10 30 ADEERN C=CCCn1nc(C)c(C=O)c1C 70593405 571674636 /nfs/dbraw/zinc/67/46/36/571674636.db2.gz WAZBLAUQCVTLLU-UHFFFAOYSA-N 0 0 178.235 1.889 10 30 ADEERN C=CCCCN[C@H](C)C(=O)OCC 70591969 571674640 /nfs/dbraw/zinc/67/46/40/571674640.db2.gz WOQGUIHPRFQKHS-SECBINFHSA-N 0 0 185.267 1.494 10 30 ADEERN CCOC(=O)[C@H](C#N)C1=COCCC1 213834072 571674670 /nfs/dbraw/zinc/67/46/70/571674670.db2.gz MZQOEZZDTYPTHQ-SECBINFHSA-N 0 0 195.218 1.384 10 30 ADEERN C=CCCCN[C@@H](C)C(=O)OCC 70591970 571674672 /nfs/dbraw/zinc/67/46/72/571674672.db2.gz WOQGUIHPRFQKHS-VIFPVBQESA-N 0 0 185.267 1.494 10 30 ADEERN O=CC[C@H]1CCN(CC(F)(F)F)C1 213824062 571674692 /nfs/dbraw/zinc/67/46/92/571674692.db2.gz DXXIURNQLQONDS-SSDOTTSWSA-N 0 0 195.184 1.460 10 30 ADEERN C=CCCCn1ccnc1C=O 70593408 571674700 /nfs/dbraw/zinc/67/47/00/571674700.db2.gz YHVPNXMIJBCTDE-UHFFFAOYSA-N 0 0 164.208 1.662 10 30 ADEERN O=CC[C@H]1CCCN1CC(F)(F)F 213824152 571674709 /nfs/dbraw/zinc/67/47/09/571674709.db2.gz RFSJSWQXPULQGZ-SSDOTTSWSA-N 0 0 195.184 1.602 10 30 ADEERN C=CCC[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 70593152 571674715 /nfs/dbraw/zinc/67/47/15/571674715.db2.gz HVHOMHDOHUBVJV-ZJUUUORDSA-N 0 0 197.278 1.796 10 30 ADEERN C=CCCC[N@@H+](CC)C[C@@H](C)C(=O)[O-] 70593143 571674786 /nfs/dbraw/zinc/67/47/86/571674786.db2.gz OTXQMQVXCRPQIP-SNVBAGLBSA-N 0 0 199.294 1.995 10 30 ADEERN C=CCCCN(C)[C@@H](C)C#N 70592551 571674792 /nfs/dbraw/zinc/67/47/92/571674792.db2.gz GYZLDGOKRILSGC-VIFPVBQESA-N 0 0 152.241 1.796 10 30 ADEERN C=CCCCN(C)[C@H](C)C#N 70592552 571674845 /nfs/dbraw/zinc/67/48/45/571674845.db2.gz GYZLDGOKRILSGC-SECBINFHSA-N 0 0 152.241 1.796 10 30 ADEERN C=CCC[N@@H+](CC)[C@H](C)CC(=O)[O-] 70593138 571674961 /nfs/dbraw/zinc/67/49/61/571674961.db2.gz QNQHVYUBMJIQMW-SECBINFHSA-N 0 0 185.267 1.748 10 30 ADEERN C=CCC[N@@H+](CC)[C@@H](C)CC(=O)[O-] 70593137 571675040 /nfs/dbraw/zinc/67/50/40/571675040.db2.gz QNQHVYUBMJIQMW-VIFPVBQESA-N 0 0 185.267 1.748 10 30 ADEERN C=CCCC[NH2+][C@@H](C(=O)[O-])C1CC1 70593130 571675046 /nfs/dbraw/zinc/67/50/46/571675046.db2.gz VKVMJSJBQOGWTM-SECBINFHSA-N 0 0 183.251 1.405 10 30 ADEERN CCOC(=O)[C@@H](C#N)C1=COCCC1 213834017 571675047 /nfs/dbraw/zinc/67/50/47/571675047.db2.gz MZQOEZZDTYPTHQ-VIFPVBQESA-N 0 0 195.218 1.384 10 30 ADEERN C=CCC[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1 70593149 571675049 /nfs/dbraw/zinc/67/50/49/571675049.db2.gz HVHOMHDOHUBVJV-VHSXEESVSA-N 0 0 197.278 1.796 10 30 ADEERN CCOC(=O)[C@@H](C#N)C1=CCOCC1 213833883 571675068 /nfs/dbraw/zinc/67/50/68/571675068.db2.gz CJGWPKYRYXIBEJ-VIFPVBQESA-N 0 0 195.218 1.036 10 30 ADEERN C=CCCSc1nc(N)cc(=O)[nH]1 70592718 571675192 /nfs/dbraw/zinc/67/51/92/571675192.db2.gz KWUMVNMXEBSPII-UHFFFAOYSA-N 0 0 197.263 1.020 10 30 ADEERN O=CC[C@@H]1CCN1CCC(F)(F)F 213824391 571675268 /nfs/dbraw/zinc/67/52/68/571675268.db2.gz ZGWWPHKUYJGQCS-ZETCQYMHSA-N 0 0 195.184 1.602 10 30 ADEERN C=CCC[N@H+]1CC[C@@](CC)(C(=O)[O-])C1 70593179 571675362 /nfs/dbraw/zinc/67/53/62/571675362.db2.gz APMDVHLDLMLNLL-LLVKDONJSA-N 0 0 197.278 1.749 10 30 ADEERN C=CCCCN[C@H](C)C(=O)OC 70591966 571675412 /nfs/dbraw/zinc/67/54/12/571675412.db2.gz YYVDVYXYTDLYGT-MRVPVSSYSA-N 0 0 171.240 1.104 10 30 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/nfs/dbraw/zinc/68/48/77/571684877.db2.gz LRMXCHNFSNVCJN-DTWKUNHWSA-N 0 0 180.251 1.403 10 30 ADEERN CC(=O)N1CC[C@H]1[C@@H](C#N)C(C)C 213939648 571684913 /nfs/dbraw/zinc/68/49/13/571684913.db2.gz MWKWBKWXMAZSNO-UWVGGRQHSA-N 0 0 180.251 1.403 10 30 ADEERN CC(C)[C@H](C#N)[C@H]1CCN(C)C1=O 213937351 571684916 /nfs/dbraw/zinc/68/49/16/571684916.db2.gz NJFAKOHMBZHJCK-BDAKNGLRSA-N 0 0 180.251 1.260 10 30 ADEERN CC[C@@H](C#N)[C@H]1CCN(C(C)=O)C1 213940369 571684927 /nfs/dbraw/zinc/68/49/27/571684927.db2.gz CVDDKEYLYYPDFF-UWVGGRQHSA-N 0 0 180.251 1.405 10 30 ADEERN CC(=O)N1CCCC[C@@H]1[C@H](C)C#N 213939265 571684945 /nfs/dbraw/zinc/68/49/45/571684945.db2.gz WTIKQHMSEXOLLA-PSASIEDQSA-N 0 0 180.251 1.547 10 30 ADEERN CC[C@@H](C#N)[C@H]1CCCN1C(C)=O 213939452 571684951 /nfs/dbraw/zinc/68/49/51/571684951.db2.gz BGZRQDMPMSEUCF-VHSXEESVSA-N 0 0 180.251 1.547 10 30 ADEERN C[C@@H](C#N)[C@H]1CC(=O)N(C2CC2)C1 213929733 571684955 /nfs/dbraw/zinc/68/49/55/571684955.db2.gz GZUAIOJDFLXKIX-YUMQZZPRSA-N 0 0 178.235 1.157 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CCCN1C(C)=O 213939344 571684982 /nfs/dbraw/zinc/68/49/82/571684982.db2.gz BGZRQDMPMSEUCF-UWVGGRQHSA-N 0 0 180.251 1.547 10 30 ADEERN CC(C)[C@@H](C#N)[C@@H]1CCC(=O)N1C 213936680 571684984 /nfs/dbraw/zinc/68/49/84/571684984.db2.gz ZUAXUESAHMFVOJ-BDAKNGLRSA-N 0 0 180.251 1.403 10 30 ADEERN COCCCCN(C)C1(C#N)CCC1 687715749 571684989 /nfs/dbraw/zinc/68/49/89/571684989.db2.gz KVYDIPYEWOOHOB-UHFFFAOYSA-N 0 0 196.294 1.791 10 30 ADEERN CN1CC[C@@H]([C@H](C#N)C2CC2)C1=O 213928796 571685114 /nfs/dbraw/zinc/68/51/14/571685114.db2.gz OFXGWBDDKXVOTC-DTWKUNHWSA-N 0 0 178.235 1.014 10 30 ADEERN CC[C@H](C#N)[C@@H]1CC(=O)N(CC)C1 213938378 571685124 /nfs/dbraw/zinc/68/51/24/571685124.db2.gz YMBRFWHZHPZNJI-RKDXNWHRSA-N 0 0 180.251 1.405 10 30 ADEERN CC(=O)N1CC[C@H]1[C@@H](C#N)C1CC1 213929933 571685128 /nfs/dbraw/zinc/68/51/28/571685128.db2.gz RMUGCFAHYVYSSX-UWVGGRQHSA-N 0 0 178.235 1.157 10 30 ADEERN CC(C)[C@@H](C#N)[C@@H]1CCCNC1=O 213937986 571685132 /nfs/dbraw/zinc/68/51/32/571685132.db2.gz POMRRBFWXGTBMP-DTWKUNHWSA-N 0 0 180.251 1.308 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CCN(C(C)=O)C1 213940249 571685192 /nfs/dbraw/zinc/68/51/92/571685192.db2.gz CVDDKEYLYYPDFF-VHSXEESVSA-N 0 0 180.251 1.405 10 30 ADEERN CC(C)N1CC[C@@H]([C@H](C)C#N)C1=O 213937623 571685227 /nfs/dbraw/zinc/68/52/27/571685227.db2.gz HXBISFBCODDSKC-BDAKNGLRSA-N 0 0 180.251 1.403 10 30 ADEERN C=C(C)[C@H](O)/C=C\C(C)(C)O 213919466 571685302 /nfs/dbraw/zinc/68/53/02/571685302.db2.gz VFFGRZVXRQBXAB-RPSMYOMKSA-N 0 0 156.225 1.251 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CCCN(C)C1=O 213937706 571685310 /nfs/dbraw/zinc/68/53/10/571685310.db2.gz OFWMQQMYKWDSGQ-IUCAKERBSA-N 0 0 180.251 1.405 10 30 ADEERN N#C[C@@H](C1CCC1)[C@@H]1CCNC1=O 213927746 571685313 /nfs/dbraw/zinc/68/53/13/571685313.db2.gz BXMBFUYNYOCVGQ-IUCAKERBSA-N 0 0 178.235 1.062 10 30 ADEERN CC(C)N(CC#N)C[C@H]1CCCOC1 687715381 571685316 /nfs/dbraw/zinc/68/53/16/571685316.db2.gz AQDGGGCWGMHBDX-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN CC(C)N(CC#N)C[C@@H]1CCCOC1 687715382 571685997 /nfs/dbraw/zinc/68/59/97/571685997.db2.gz AQDGGGCWGMHBDX-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN C#C[C@@H](C(C)C)N1CCOC1=O 300736460 571686210 /nfs/dbraw/zinc/68/62/10/571686210.db2.gz AEIWFWBMKWLLAF-QMMMGPOBSA-N 0 0 167.208 1.096 10 30 ADEERN C=C(C)C(=O)[C@H](CCC)OC 131908893 571686222 /nfs/dbraw/zinc/68/62/22/571686222.db2.gz UQBJILWCIVPZOQ-QMMMGPOBSA-N 0 0 156.225 1.947 10 30 ADEERN C=C[C@@H](/C=C\C)CO 213943174 571686279 /nfs/dbraw/zinc/68/62/79/571686279.db2.gz HVXHXWHOMLVENO-GLCRXLCDSA-N 0 0 112.172 1.357 10 30 ADEERN C=CC[C@@H](O)[C@H](CC(C)C)NC(C)=O 213888911 571686840 /nfs/dbraw/zinc/68/68/40/571686840.db2.gz QDUYHWLKVKOLIV-WDEREUQCSA-N 0 0 199.294 1.474 10 30 ADEERN CCOCCCN(C)C1(C#N)CCC1 687715768 571686952 /nfs/dbraw/zinc/68/69/52/571686952.db2.gz UVLMBNZXTWZSFJ-UHFFFAOYSA-N 0 0 196.294 1.791 10 30 ADEERN CN(CC1(O)CCC1)C1(C#N)CCC1 687715696 571686987 /nfs/dbraw/zinc/68/69/87/571686987.db2.gz WGKHSNDIGBTIFE-UHFFFAOYSA-N 0 0 194.278 1.279 10 30 ADEERN C=CC(=O)CC/C=C\CCCO 213887880 571687705 /nfs/dbraw/zinc/68/77/05/571687705.db2.gz VNWCEAANJDLZTA-ARJAWSKDSA-N 0 0 168.236 1.850 10 30 ADEERN C=CC[C@H](O)[C@H](CC(C)C)NC(C)=O 213888974 571687787 /nfs/dbraw/zinc/68/77/87/571687787.db2.gz QDUYHWLKVKOLIV-QWRGUYRKSA-N 0 0 199.294 1.474 10 30 ADEERN c1ccc(CN=Nc2ncccn2)cc1 11549130 571687924 /nfs/dbraw/zinc/68/79/24/571687924.db2.gz FKOZNHPIASHSHD-NTEUORMPSA-N 0 0 198.229 1.923 10 30 ADEERN CN([C@@H]1CCCOC1)C1(C#N)CCC1 687715751 571688130 /nfs/dbraw/zinc/68/81/30/571688130.db2.gz MGHYAAZFSDSWDK-SNVBAGLBSA-N 0 0 194.278 1.543 10 30 ADEERN CN([C@H]1CCCOC1)C1(C#N)CCC1 687715750 571688153 /nfs/dbraw/zinc/68/81/53/571688153.db2.gz MGHYAAZFSDSWDK-JTQLQIEISA-N 0 0 194.278 1.543 10 30 ADEERN CCOCCN(C1CC1)C(C)(C)C#N 687715470 571688182 /nfs/dbraw/zinc/68/81/82/571688182.db2.gz SKLBBHNXKLHQSZ-UHFFFAOYSA-N 0 0 196.294 1.789 10 30 ADEERN CC(C)(C)C#CC[C@H](O)[C@H](O)C1CC1 300782422 571688183 /nfs/dbraw/zinc/68/81/83/571688183.db2.gz RTWXJYUQNYTHDB-WDEREUQCSA-N 0 0 196.290 1.558 10 30 ADEERN CCCCC(=O)OCCC#N 166084547 571688205 /nfs/dbraw/zinc/68/82/05/571688205.db2.gz QXFPGLOGNIQONZ-UHFFFAOYSA-N 0 0 155.197 1.633 10 30 ADEERN C#CCN(CCC)C(=O)CCCOC 108911084 571688380 /nfs/dbraw/zinc/68/83/80/571688380.db2.gz KVFYRDZZPNJBNM-UHFFFAOYSA-N 0 0 197.278 1.285 10 30 ADEERN C#CCN(CC)C(=O)CCSC 108911782 571688423 /nfs/dbraw/zinc/68/84/23/571688423.db2.gz LGEKQAQXAMNBPS-UHFFFAOYSA-N 0 0 185.292 1.221 10 30 ADEERN Cc1cccnc1-n1ncc(C#N)c1N 11568488 571688437 /nfs/dbraw/zinc/68/84/37/571688437.db2.gz JIYWQMVFAZBZOC-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN CCCOC(=O)/C=C\C(C)=O 213912106 571688514 /nfs/dbraw/zinc/68/85/14/571688514.db2.gz JDGUHEBBTHKVIX-PLNGDYQASA-N 0 0 156.181 1.085 10 30 ADEERN CC(C)C[C@@H](C)[C@@H](C#N)NCCO 301000040 571688561 /nfs/dbraw/zinc/68/85/61/571688561.db2.gz WZNLCOINMUYICI-NXEZZACHSA-N 0 0 184.283 1.143 10 30 ADEERN CC[C@H]1CCC(=O)N(CCC=O)CC1 70611742 571688646 /nfs/dbraw/zinc/68/86/46/571688646.db2.gz KSAZVUKJOMCPSM-JTQLQIEISA-N 0 0 197.278 1.614 10 30 ADEERN C#CCN(CC)C(=O)OCC(C)C 108911795 571688680 /nfs/dbraw/zinc/68/86/80/571688680.db2.gz BUMMEOLZTJEYFI-UHFFFAOYSA-N 0 0 183.251 1.734 10 30 ADEERN COCC#CCN1CC2(CC(F)C2)C1 687715301 571689238 /nfs/dbraw/zinc/68/92/38/571689238.db2.gz DUDVEZJCHOQZFD-UHFFFAOYSA-N 0 0 197.253 1.070 10 30 ADEERN CCC[C@@H]1CCC(=O)N(CC=O)CC1 70611859 571689320 /nfs/dbraw/zinc/68/93/20/571689320.db2.gz WCICFNGCTLXLAI-SNVBAGLBSA-N 0 0 197.278 1.614 10 30 ADEERN CCCCCOCC/C(N)=N/O 37114340 571689539 /nfs/dbraw/zinc/68/95/39/571689539.db2.gz DOZDAWJMMKSARS-UHFFFAOYSA-N 0 0 174.244 1.330 10 30 ADEERN C#CCC[C@]1(C(=O)OC)CCC[C@H]1O 213913264 571689646 /nfs/dbraw/zinc/68/96/46/571689646.db2.gz WRBNKBKWJOBNNB-KOLCDFICSA-N 0 0 196.246 1.104 10 30 ADEERN C[C@@H]1CC(=O)N(CCCCC#N)[C@@H]1C 687716135 571689690 /nfs/dbraw/zinc/68/96/90/571689690.db2.gz KPCKNGRKCPAAEY-NXEZZACHSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@](N)(C#N)c1ccc(C#N)cc1 22167894 571689693 /nfs/dbraw/zinc/68/96/93/571689693.db2.gz CSPYYBDSXDFBJN-JTQLQIEISA-N 0 0 171.203 1.256 10 30 ADEERN OCCC[C@@H]1O[C@@H]1Cc1ccccc1 213909282 571689700 /nfs/dbraw/zinc/68/97/00/571689700.db2.gz NVPUXPFRGWHXGP-NWDGAFQWSA-N 0 0 192.258 1.769 10 30 ADEERN Cc1cccc(NCC/C(N)=N/O)c1 22150515 571689710 /nfs/dbraw/zinc/68/97/10/571689710.db2.gz XAGOOPNLCZTVMX-UHFFFAOYSA-N 0 0 193.250 1.543 10 30 ADEERN CC(C)CN(C)CC#N 37108541 571689795 /nfs/dbraw/zinc/68/97/95/571689795.db2.gz UDYBSUZGZJFQMI-UHFFFAOYSA-N 0 0 126.203 1.098 10 30 ADEERN CC#CCC[N@@H+]1CCc2n[nH]cc2C1 687716431 571689822 /nfs/dbraw/zinc/68/98/22/571689822.db2.gz AWTTWTUDSDIPBG-UHFFFAOYSA-N 0 0 189.262 1.181 10 30 ADEERN C#CCC[C@]1(C(=O)OC)CCC[C@@H]1O 213913144 571690115 /nfs/dbraw/zinc/69/01/15/571690115.db2.gz WRBNKBKWJOBNNB-ONGXEEELSA-N 0 0 196.246 1.104 10 30 ADEERN CCOc1ccccc1[C@](C)(N)C#N 22167805 571690322 /nfs/dbraw/zinc/69/03/22/571690322.db2.gz GUGOPAGQVAYXTB-LLVKDONJSA-N 0 0 190.246 1.783 10 30 ADEERN CCOc1ccc([C@@](C)(N)C#N)cc1 22210615 571690334 /nfs/dbraw/zinc/69/03/34/571690334.db2.gz YBJLRRHFJMYUFB-NSHDSACASA-N 0 0 190.246 1.783 10 30 ADEERN CC(=O)CCC/C=C\[C@@H]1CO1 213880518 571690374 /nfs/dbraw/zinc/69/03/74/571690374.db2.gz MUHQWMGZYSMBMK-XTULLQBASA-N 0 0 154.209 1.701 10 30 ADEERN N#CCCCCN1C(=O)[C@@H]2CCC[C@@H]21 687716397 571690540 /nfs/dbraw/zinc/69/05/40/571690540.db2.gz OOYATJDPIAXNQX-ZJUUUORDSA-N 0 0 192.262 1.691 10 30 ADEERN CN(C[C@@H]1CCCO1)C1(C#N)CCC1 687716362 571690584 /nfs/dbraw/zinc/69/05/84/571690584.db2.gz KJLWJEXRGKTEMU-JTQLQIEISA-N 0 0 194.278 1.543 10 30 ADEERN N=C(Nc1cnccn1)c1ccccc1 213971739 571690669 /nfs/dbraw/zinc/69/06/69/571690669.db2.gz OVFNVQFRWCBJCT-UHFFFAOYSA-N 0 0 198.229 1.514 10 30 ADEERN CCOc1ccccc1[C@@](C)(N)C#N 22167803 571690818 /nfs/dbraw/zinc/69/08/18/571690818.db2.gz GUGOPAGQVAYXTB-NSHDSACASA-N 0 0 190.246 1.783 10 30 ADEERN N#CCCCN1C(=O)[C@H]2CCCC[C@H]21 687716422 571690830 /nfs/dbraw/zinc/69/08/30/571690830.db2.gz CUFMKXKPJHNPBZ-VHSXEESVSA-N 0 0 192.262 1.691 10 30 ADEERN Cc1ccc([C@](C)(N)C#N)cc1 22167990 571690837 /nfs/dbraw/zinc/69/08/37/571690837.db2.gz ZYOUIRQIRBXUEF-SNVBAGLBSA-N 0 0 160.220 1.693 10 30 ADEERN C[C@@](N)(C#N)c1ccc(C#N)cc1 22167893 571690845 /nfs/dbraw/zinc/69/08/45/571690845.db2.gz CSPYYBDSXDFBJN-SNVBAGLBSA-N 0 0 171.203 1.256 10 30 ADEERN C[C@@](N)(C#N)c1cc(F)ccc1F 22173928 571690939 /nfs/dbraw/zinc/69/09/39/571690939.db2.gz FDHNTWFBXPKEIO-SECBINFHSA-N 0 0 182.173 1.662 10 30 ADEERN COC(=O)N1CCC[C@H]1[C@H](C)C#N 213949650 571691013 /nfs/dbraw/zinc/69/10/13/571691013.db2.gz OHTJYGAGTDHEDQ-SFYZADRCSA-N 0 0 182.223 1.377 10 30 ADEERN C[C@H]1[C@H](C)CC(=O)N1CCCCC#N 687716138 571691146 /nfs/dbraw/zinc/69/11/46/571691146.db2.gz KPCKNGRKCPAAEY-ZJUUUORDSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@H]1CC(=O)N(CCCCC#N)[C@H]1C 687716136 571691342 /nfs/dbraw/zinc/69/13/42/571691342.db2.gz KPCKNGRKCPAAEY-UWVGGRQHSA-N 0 0 194.278 1.937 10 30 ADEERN COC(=O)N1CCC[C@@H]1[C@H](C)C#N 213949751 571691588 /nfs/dbraw/zinc/69/15/88/571691588.db2.gz OHTJYGAGTDHEDQ-HTQZYQBOSA-N 0 0 182.223 1.377 10 30 ADEERN Cc1ccc([C@@](C)(N)C#N)cc1 22167988 571691607 /nfs/dbraw/zinc/69/16/07/571691607.db2.gz ZYOUIRQIRBXUEF-JTQLQIEISA-N 0 0 160.220 1.693 10 30 ADEERN CC[C@H](C#N)[C@@H]1CCN1C(=O)OC 213949895 571691699 /nfs/dbraw/zinc/69/16/99/571691699.db2.gz LYSMFNPXTSVJTI-SFYZADRCSA-N 0 0 182.223 1.377 10 30 ADEERN N#CCCCCN1C(=O)[C@@H]2CCC[C@H]21 687716394 571691719 /nfs/dbraw/zinc/69/17/19/571691719.db2.gz OOYATJDPIAXNQX-NXEZZACHSA-N 0 0 192.262 1.691 10 30 ADEERN N#CCCCN1C(=O)[C@@H]2CCCC[C@@H]21 687716423 571691923 /nfs/dbraw/zinc/69/19/23/571691923.db2.gz CUFMKXKPJHNPBZ-ZJUUUORDSA-N 0 0 192.262 1.691 10 30 ADEERN C[C@](N)(C#N)c1cc(F)ccc1F 22173931 571691954 /nfs/dbraw/zinc/69/19/54/571691954.db2.gz FDHNTWFBXPKEIO-VIFPVBQESA-N 0 0 182.173 1.662 10 30 ADEERN CC[C@@H](C#N)[C@H]1CCN1C(=O)OC 213949951 571692093 /nfs/dbraw/zinc/69/20/93/571692093.db2.gz LYSMFNPXTSVJTI-JGVFFNPUSA-N 0 0 182.223 1.377 10 30 ADEERN C[C@](N)(C#N)c1ccc(F)cc1F 22173404 571692149 /nfs/dbraw/zinc/69/21/49/571692149.db2.gz SVTFZXFADVZGBB-VIFPVBQESA-N 0 0 182.173 1.662 10 30 ADEERN N#CCCCN1C(=O)[C@H]2CCCC[C@@H]21 687716421 571692166 /nfs/dbraw/zinc/69/21/66/571692166.db2.gz CUFMKXKPJHNPBZ-UWVGGRQHSA-N 0 0 192.262 1.691 10 30 ADEERN CN(C[C@H]1CCCO1)C1(C#N)CCC1 687716363 571692162 /nfs/dbraw/zinc/69/21/62/571692162.db2.gz KJLWJEXRGKTEMU-SNVBAGLBSA-N 0 0 194.278 1.543 10 30 ADEERN CC[C@@H]1CCC[C@@](C#N)(NCCO)C1 70563267 571692227 /nfs/dbraw/zinc/69/22/27/571692227.db2.gz RRCKETCFKWPVSO-GHMZBOCLSA-N 0 0 196.294 1.431 10 30 ADEERN C[C@H]1CC(=O)N(CCCCC#N)[C@@H]1C 687716137 571692295 /nfs/dbraw/zinc/69/22/95/571692295.db2.gz KPCKNGRKCPAAEY-VHSXEESVSA-N 0 0 194.278 1.937 10 30 ADEERN Cc1nc2ccccc2n(CC#N)c1=O 55468528 571692326 /nfs/dbraw/zinc/69/23/26/571692326.db2.gz MHTURTMGNRBQPO-UHFFFAOYSA-N 0 0 199.213 1.229 10 30 ADEERN N#CCCn1ccc2ccccc2c1=O 57792848 571692338 /nfs/dbraw/zinc/69/23/38/571692338.db2.gz DYYXUVOHCGAOLD-UHFFFAOYSA-N 0 0 198.225 1.915 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CCN1C(=O)OC 213949838 571692346 /nfs/dbraw/zinc/69/23/46/571692346.db2.gz LYSMFNPXTSVJTI-YUMQZZPRSA-N 0 0 182.223 1.377 10 30 ADEERN COC(=O)N1CC[C@H]([C@H](C)C#N)C1 213950267 571692370 /nfs/dbraw/zinc/69/23/70/571692370.db2.gz YWZFUXNUHXQWLG-SFYZADRCSA-N 0 0 182.223 1.234 10 30 ADEERN N#CCCCCN1C(=O)[C@H]2CCC[C@H]21 687716396 571692535 /nfs/dbraw/zinc/69/25/35/571692535.db2.gz OOYATJDPIAXNQX-VHSXEESVSA-N 0 0 192.262 1.691 10 30 ADEERN CC[C@@H](C#N)C1CN(C(=O)OC)C1 213950341 571692548 /nfs/dbraw/zinc/69/25/48/571692548.db2.gz BYRUCMFYCSWHSF-ZETCQYMHSA-N 0 0 182.223 1.234 10 30 ADEERN COC(=O)N1CC[C@@H]([C@@H](C)C#N)C1 213950090 571692776 /nfs/dbraw/zinc/69/27/76/571692776.db2.gz YWZFUXNUHXQWLG-JGVFFNPUSA-N 0 0 182.223 1.234 10 30 ADEERN CC[C@H]1CCC[C@](C#N)(NCCO)C1 70563270 571693154 /nfs/dbraw/zinc/69/31/54/571693154.db2.gz RRCKETCFKWPVSO-QWRGUYRKSA-N 0 0 196.294 1.431 10 30 ADEERN N#CCCCCN1C(=O)[C@H]2CCC[C@@H]21 687716395 571692853 /nfs/dbraw/zinc/69/28/53/571692853.db2.gz OOYATJDPIAXNQX-UWVGGRQHSA-N 0 0 192.262 1.691 10 30 ADEERN N#CCCCN1C(=O)[C@@H]2CCCC[C@H]21 687716420 571692939 /nfs/dbraw/zinc/69/29/39/571692939.db2.gz CUFMKXKPJHNPBZ-NXEZZACHSA-N 0 0 192.262 1.691 10 30 ADEERN CC[C@H]1CCC[C@@](C#N)(NCCO)C1 70563268 571693045 /nfs/dbraw/zinc/69/30/45/571693045.db2.gz RRCKETCFKWPVSO-WDEREUQCSA-N 0 0 196.294 1.431 10 30 ADEERN CCOc1ccc([C@](C)(N)C#N)cc1 22210618 571693108 /nfs/dbraw/zinc/69/31/08/571693108.db2.gz YBJLRRHFJMYUFB-LLVKDONJSA-N 0 0 190.246 1.783 10 30 ADEERN COC(=O)N1CCC[C@@H]1[C@@H](C)C#N 213949701 571693139 /nfs/dbraw/zinc/69/31/39/571693139.db2.gz OHTJYGAGTDHEDQ-JGVFFNPUSA-N 0 0 182.223 1.377 10 30 ADEERN CC[C@H](C#N)C1CN(C(=O)OC)C1 213950399 571693161 /nfs/dbraw/zinc/69/31/61/571693161.db2.gz BYRUCMFYCSWHSF-SSDOTTSWSA-N 0 0 182.223 1.234 10 30 ADEERN CC1O[C@@H](C)C(=O)C1=S 138770839 571693531 /nfs/dbraw/zinc/69/35/31/571693531.db2.gz ZPSNFDPCRLNZQI-VKHMYHEASA-N 0 0 144.195 1.136 10 30 ADEERN CSc1ncc(CC#N)s1 213977988 571693556 /nfs/dbraw/zinc/69/35/56/571693556.db2.gz FYALGCWZSYEWKO-UHFFFAOYSA-N 0 0 170.262 1.931 10 30 ADEERN CC[C@@H]1CCC[C@](C#N)(NCCO)C1 70563269 571693612 /nfs/dbraw/zinc/69/36/12/571693612.db2.gz RRCKETCFKWPVSO-MNOVXSKESA-N 0 0 196.294 1.431 10 30 ADEERN C[C@](N)(C#N)c1ccccc1F 22220341 571693675 /nfs/dbraw/zinc/69/36/75/571693675.db2.gz QATFTJHZAPBAAF-VIFPVBQESA-N 0 0 164.183 1.523 10 30 ADEERN C[C@@](N)(C#N)c1cccc(O)c1 22216302 571693709 /nfs/dbraw/zinc/69/37/09/571693709.db2.gz ZWEAMXWPRVNASW-SECBINFHSA-N 0 0 162.192 1.090 10 30 ADEERN C[C@](N)(C#N)c1ccc2c(c1)OCO2 22216228 571693984 /nfs/dbraw/zinc/69/39/84/571693984.db2.gz DRVWDUJHDYZISK-JTQLQIEISA-N 0 0 190.202 1.113 10 30 ADEERN C[C@](N)(C#N)c1cccc(O)c1 22216306 571694000 /nfs/dbraw/zinc/69/40/00/571694000.db2.gz ZWEAMXWPRVNASW-VIFPVBQESA-N 0 0 162.192 1.090 10 30 ADEERN C[C@@](N)(C#N)c1ccc2c(c1)OCO2 22216225 571694041 /nfs/dbraw/zinc/69/40/41/571694041.db2.gz DRVWDUJHDYZISK-SNVBAGLBSA-N 0 0 190.202 1.113 10 30 ADEERN O/N=C\c1cc(Cl)c2c(c1)OCO2 118198939 571694044 /nfs/dbraw/zinc/69/40/44/571694044.db2.gz SMVMBFIGCZGAPN-KMKOMSMNSA-N 0 0 199.593 1.877 10 30 ADEERN CC(C)Cc1noc(CC#N)n1 57340878 571694198 /nfs/dbraw/zinc/69/41/98/571694198.db2.gz XSLQCHFLGKWNGK-UHFFFAOYSA-N 0 0 165.196 1.334 10 30 ADEERN C[C@@](N)(C#N)c1ccccc1F 22220339 571694369 /nfs/dbraw/zinc/69/43/69/571694369.db2.gz QATFTJHZAPBAAF-SECBINFHSA-N 0 0 164.183 1.523 10 30 ADEERN Cc1nnsc1CN(C)[C@@H](C)C#N 687716635 571696874 /nfs/dbraw/zinc/69/68/74/571696874.db2.gz MMWIXPUYTVQSQB-LURJTMIESA-N 0 0 196.279 1.190 10 30 ADEERN N#Cc1ncn(-c2ccccc2C#N)n1 57363515 571694551 /nfs/dbraw/zinc/69/45/51/571694551.db2.gz WXLYEMHCCNFYLL-UHFFFAOYSA-N 0 0 195.185 1.011 10 30 ADEERN CCCOCCN(CC#N)C1CC1 687716583 571694895 /nfs/dbraw/zinc/69/48/95/571694895.db2.gz GWUTZTOOQKYPHP-UHFFFAOYSA-N 0 0 182.267 1.401 10 30 ADEERN CC[C@H]1CCCC[C@]1(C#N)NCCO 70568531 571694906 /nfs/dbraw/zinc/69/49/06/571694906.db2.gz FWSQFNYQLRSRIU-WDEREUQCSA-N 0 0 196.294 1.431 10 30 ADEERN N#Cc1nsc2cc(O)ccc12 250033311 571694965 /nfs/dbraw/zinc/69/49/65/571694965.db2.gz RXRCZDNBHPBZOK-UHFFFAOYSA-N 0 0 176.200 1.874 10 30 ADEERN CC[C@@H]1CCC[C@H](OC[C@H](N)C#N)C1 70564690 571695226 /nfs/dbraw/zinc/69/52/26/571695226.db2.gz SPVKULMNBHYYMD-MXWKQRLJSA-N 0 0 196.294 1.823 10 30 ADEERN CC[C@@H]1CCCC[C@@]1(C#N)NCCO 70568528 571695395 /nfs/dbraw/zinc/69/53/95/571695395.db2.gz FWSQFNYQLRSRIU-MNOVXSKESA-N 0 0 196.294 1.431 10 30 ADEERN C=C[C@H](C)[C@@H](O)CCC(OC)OC 213967355 571695442 /nfs/dbraw/zinc/69/54/42/571695442.db2.gz JRBLROVJFPUCIL-IUCAKERBSA-N 0 0 188.267 1.569 10 30 ADEERN N#CCc1cnc2ccncc2n1 213964853 571696709 /nfs/dbraw/zinc/69/67/09/571696709.db2.gz PQEJVPVCFYJWBX-UHFFFAOYSA-N 0 0 170.175 1.091 10 30 ADEERN C=C(C)[C@@H](O)/C=C\CC 226002145 571695640 /nfs/dbraw/zinc/69/56/40/571695640.db2.gz ZVKHVBLCWCACAB-SLGIHZDVSA-N 0 0 126.199 1.890 10 30 ADEERN C=C[C@@H](C)[C@H](O)CCC(OC)OC 213967298 571695786 /nfs/dbraw/zinc/69/57/86/571695786.db2.gz JRBLROVJFPUCIL-RKDXNWHRSA-N 0 0 188.267 1.569 10 30 ADEERN C=CCC[C@H]([NH2+]C)c1cn(C)cn1 234407159 571695974 /nfs/dbraw/zinc/69/59/74/571695974.db2.gz SPBMRYHVCBTLKS-VIFPVBQESA-N 0 0 179.267 1.647 10 30 ADEERN CC[C@@H]1CCCC[C@]1(C#N)NCCO 70568530 571696093 /nfs/dbraw/zinc/69/60/93/571696093.db2.gz FWSQFNYQLRSRIU-GHMZBOCLSA-N 0 0 196.294 1.431 10 30 ADEERN C#CCN1CCC(=O)[C@@H]1[C@H]1CC12CC2 712105139 571696143 /nfs/dbraw/zinc/69/61/43/571696143.db2.gz DERJZLHSFGISRI-KOLCDFICSA-N 0 0 189.258 1.063 10 30 ADEERN CC(N)=CC(=O)CCC1CCC1 100473892 571696876 /nfs/dbraw/zinc/69/68/76/571696876.db2.gz VCOWHOFOIOSLLE-BQYQJAHWSA-N 0 0 167.252 1.998 10 30 ADEERN CC[C@H]1CCCC[C@@]1(C#N)NCCO 70568529 571696313 /nfs/dbraw/zinc/69/63/13/571696313.db2.gz FWSQFNYQLRSRIU-QWRGUYRKSA-N 0 0 196.294 1.431 10 30 ADEERN CCc1noc(Cl)c1CC#N 213982794 571696473 /nfs/dbraw/zinc/69/64/73/571696473.db2.gz XIJLFSHQMJXGRV-UHFFFAOYSA-N 0 0 170.599 1.956 10 30 ADEERN C#CCN1CCC(=O)[C@H]1[C@H]1CC12CC2 712105140 571696694 /nfs/dbraw/zinc/69/66/94/571696694.db2.gz DERJZLHSFGISRI-MWLCHTKSSA-N 0 0 189.258 1.063 10 30 ADEERN CC[C@@H]1CCC[C@@H](OC[C@H](N)C#N)C1 70564692 571696734 /nfs/dbraw/zinc/69/67/34/571696734.db2.gz SPVKULMNBHYYMD-GMTAPVOTSA-N 0 0 196.294 1.823 10 30 ADEERN COc1ccc(CCC=O)c(F)c1 80767094 571696739 /nfs/dbraw/zinc/69/67/39/571696739.db2.gz WHHUAQOACMURAS-UHFFFAOYSA-N 0 0 182.194 1.966 10 30 ADEERN CCCN(CC#N)Cc1cnns1 687716638 571696803 /nfs/dbraw/zinc/69/68/03/571696803.db2.gz GWPONMFLEGNTHD-UHFFFAOYSA-N 0 0 196.279 1.274 10 30 ADEERN C#CCN1CCC(=O)[C@@H]1C1(CC)CC1 712106396 571697240 /nfs/dbraw/zinc/69/72/40/571697240.db2.gz IZXLDPPOPWMSSY-LLVKDONJSA-N 0 0 191.274 1.453 10 30 ADEERN CC(N)=CC(=O)CC1CCC1 100473886 571697317 /nfs/dbraw/zinc/69/73/17/571697317.db2.gz XJVHRDXDSDBSOJ-FNORWQNLSA-N 0 0 153.225 1.608 10 30 ADEERN COC[C@@H](O)CC#CC(C)(C)C 300752032 571697321 /nfs/dbraw/zinc/69/73/21/571697321.db2.gz LKRMIUKSYQDUSI-VIFPVBQESA-N 0 0 170.252 1.433 10 30 ADEERN Cc1c(CC#N)nc2ccccn12 213992066 571697363 /nfs/dbraw/zinc/69/73/63/571697363.db2.gz GUBSQBWESINEDG-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN Cc1ccn2cnc(CC#N)c2c1 213992803 571697483 /nfs/dbraw/zinc/69/74/83/571697483.db2.gz BKKYCKYWTJXJRL-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN Cc1ccc([C@H](O)C#CCO)cc1 138779747 571697525 /nfs/dbraw/zinc/69/75/25/571697525.db2.gz FEPWAORBSFQYME-LLVKDONJSA-N 0 0 176.215 1.024 10 30 ADEERN C=CCC(=O)N1CCC([C@@H](C)O)CC1 235232440 571697548 /nfs/dbraw/zinc/69/75/48/571697548.db2.gz UXFYWECHPIBWGF-SECBINFHSA-N 0 0 197.278 1.182 10 30 ADEERN C=C[C@@H](OCOC)[C@H](O)CC(C)C 225967547 571697592 /nfs/dbraw/zinc/69/75/92/571697592.db2.gz LLYMZLVBVDVZCB-NXEZZACHSA-N 0 0 188.267 1.569 10 30 ADEERN Cc1cccc([C@@H](O)C#CCO)c1 138779618 571697643 /nfs/dbraw/zinc/69/76/43/571697643.db2.gz FGPSJSXAZNQUPT-NSHDSACASA-N 0 0 176.215 1.024 10 30 ADEERN Cc1cnc2cc(CC#N)ccn12 213993953 571697755 /nfs/dbraw/zinc/69/77/55/571697755.db2.gz OLKADUKXJDWBBB-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN Cc1cn2cccc(CC#N)c2n1 213993515 571697784 /nfs/dbraw/zinc/69/77/84/571697784.db2.gz NUNHHYFQMUQQNP-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN Cc1ccccc1[C@@H](O)C#CCO 138779336 571697793 /nfs/dbraw/zinc/69/77/93/571697793.db2.gz NNRMRJUHWRMPJM-NSHDSACASA-N 0 0 176.215 1.024 10 30 ADEERN Cn1ccc2cc(CC#N)cnc21 213991892 571697862 /nfs/dbraw/zinc/69/78/62/571697862.db2.gz FNEUURQRVCPQNA-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN C#CCN1CCC(=O)[C@@H]1[C@@H]1CC12CC2 712105141 571697866 /nfs/dbraw/zinc/69/78/66/571697866.db2.gz DERJZLHSFGISRI-ONGXEEELSA-N 0 0 189.258 1.063 10 30 ADEERN C#CCN(CCC)C(=O)N(C)C 108916638 571697875 /nfs/dbraw/zinc/69/78/75/571697875.db2.gz WSSKHKKTAYRBDA-UHFFFAOYSA-N 0 0 168.240 1.013 10 30 ADEERN CC#CC[C@@H](O)[C@H](C)CSC 300780896 571697882 /nfs/dbraw/zinc/69/78/82/571697882.db2.gz UXOIFSIHAVNFFE-RKDXNWHRSA-N 0 0 172.293 1.760 10 30 ADEERN C=C(C)COCCCCO 116565467 571697997 /nfs/dbraw/zinc/69/79/97/571697997.db2.gz GWWJZKWRXVLGSW-UHFFFAOYSA-N 0 0 144.214 1.352 10 30 ADEERN Cc1ccc([C@@H](O)C#CCO)cc1 138779874 571698008 /nfs/dbraw/zinc/69/80/08/571698008.db2.gz FEPWAORBSFQYME-NSHDSACASA-N 0 0 176.215 1.024 10 30 ADEERN C/C=C\C(=O)CCCOC 213987293 571698114 /nfs/dbraw/zinc/69/81/14/571698114.db2.gz VYFBAPLVOPLMSS-HYXAFXHYSA-N 0 0 142.198 1.558 10 30 ADEERN C#CCN(CCC)C(=O)NCCC 108916786 571698527 /nfs/dbraw/zinc/69/85/27/571698527.db2.gz KQYBDQIOVDZDNQ-UHFFFAOYSA-N 0 0 182.267 1.451 10 30 ADEERN Cc1ccc2c(CC#N)ncn2c1 213992725 571698171 /nfs/dbraw/zinc/69/81/71/571698171.db2.gz UWAQMZSPPRJDDA-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN Cn1ncc2cccc(CC#N)c21 213994328 571698188 /nfs/dbraw/zinc/69/81/88/571698188.db2.gz ZSKVJEOVKSFWIC-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN N#CCCn1cc2ccccc2n1 213991814 571698236 /nfs/dbraw/zinc/69/82/36/571698236.db2.gz CUXXYVKDPYBOFG-UHFFFAOYSA-N 0 0 171.203 1.950 10 30 ADEERN Cc1cccc([C@H](O)C#CCO)c1 138779488 571698294 /nfs/dbraw/zinc/69/82/94/571698294.db2.gz FGPSJSXAZNQUPT-LLVKDONJSA-N 0 0 176.215 1.024 10 30 ADEERN C=CCCCCC[C@H](O)[C@@H](C)O 235236265 571698352 /nfs/dbraw/zinc/69/83/52/571698352.db2.gz JFMNLDZCRPMNGV-ZJUUUORDSA-N 0 0 172.268 1.865 10 30 ADEERN CC(N)=CC(=O)CC1CCCC1 100473888 571698589 /nfs/dbraw/zinc/69/85/89/571698589.db2.gz BYPHKUAIKVTFQL-SOFGYWHQSA-N 0 0 167.252 1.998 10 30 ADEERN Cc1ccc2cc(CC#N)nn2c1 213992237 571698484 /nfs/dbraw/zinc/69/84/84/571698484.db2.gz GVVDXLMRFNMYKB-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN C=CC[C@@H](O)c1ncc(Cl)n1C 300741363 571698552 /nfs/dbraw/zinc/69/85/52/571698552.db2.gz AQXFUEUOPQJESI-ZCFIWIBFSA-N 0 0 186.642 1.683 10 30 ADEERN Cc1cccc2c(CC#N)cnn12 213992557 571698566 /nfs/dbraw/zinc/69/85/66/571698566.db2.gz DBYFNOWLJBLDPC-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN C#CCCC[C@H](NC)C(F)F 234407529 571698682 /nfs/dbraw/zinc/69/86/82/571698682.db2.gz ZNSPBHJXZKLWQF-ZETCQYMHSA-N 0 0 161.195 1.643 10 30 ADEERN C=C[C@H](OCOC)[C@H](O)CC(C)C 225967575 571698695 /nfs/dbraw/zinc/69/86/95/571698695.db2.gz LLYMZLVBVDVZCB-ZJUUUORDSA-N 0 0 188.267 1.569 10 30 ADEERN C#CCN1CCC(=O)[C@H]1C1(CC)CC1 712106399 571698701 /nfs/dbraw/zinc/69/87/01/571698701.db2.gz IZXLDPPOPWMSSY-NSHDSACASA-N 0 0 191.274 1.453 10 30 ADEERN Cc1cccn2cnc(CC#N)c12 213992882 571698993 /nfs/dbraw/zinc/69/89/93/571698993.db2.gz AOEXGQMOJRVPRZ-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN N#Cc1cnc(N)c2ccc(O)cc12 250031850 571699049 /nfs/dbraw/zinc/69/90/49/571699049.db2.gz QZQFBOLJBWVDKT-UHFFFAOYSA-N 0 0 185.186 1.394 10 30 ADEERN C#CCN(CC)C(=O)N1CCCCC1 108916710 571699113 /nfs/dbraw/zinc/69/91/13/571699113.db2.gz KKRHWIMQPFOIAF-UHFFFAOYSA-N 0 0 194.278 1.547 10 30 ADEERN C=CCCCCC[C@@H](O)[C@@H](C)O 235236273 571699162 /nfs/dbraw/zinc/69/91/62/571699162.db2.gz JFMNLDZCRPMNGV-NXEZZACHSA-N 0 0 172.268 1.865 10 30 ADEERN C#CCN(CC)C(=O)NCCC 108916790 571699227 /nfs/dbraw/zinc/69/92/27/571699227.db2.gz JBOMCBDDPZHEFL-UHFFFAOYSA-N 0 0 168.240 1.061 10 30 ADEERN C=CCN1C(=O)C(=C(C)C)NC1=S 116626933 571699235 /nfs/dbraw/zinc/69/92/35/571699235.db2.gz QCYFYYUQPDIPNJ-UHFFFAOYSA-N 0 0 196.275 1.183 10 30 ADEERN C#CCn1cc(C2(C#N)CC2)cn1 213994871 571699263 /nfs/dbraw/zinc/69/92/63/571699263.db2.gz OVPIGBMIAOZLNT-UHFFFAOYSA-N 0 0 171.203 1.071 10 30 ADEERN Cn1cnc2ccc(CC#N)cc21 213994711 571699283 /nfs/dbraw/zinc/69/92/83/571699283.db2.gz MPOCTKOBDYVHNQ-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN Cc1nnsc1CN(C)[C@H](C)C#N 687716636 571699353 /nfs/dbraw/zinc/69/93/53/571699353.db2.gz MMWIXPUYTVQSQB-ZCFIWIBFSA-N 0 0 196.279 1.190 10 30 ADEERN O=C1C=CC=C2C=CCC=C12 138777660 571699344 /nfs/dbraw/zinc/69/93/44/571699344.db2.gz MUUMDFOIWKUTNU-UHFFFAOYSA-N 0 0 144.173 1.938 10 30 ADEERN C#CCN(CC)C(=O)N1CCCC1 108916707 571699544 /nfs/dbraw/zinc/69/95/44/571699544.db2.gz OKWTYJYSIYHIPX-UHFFFAOYSA-N 0 0 180.251 1.157 10 30 ADEERN Cc1ccc2nonc2c1C#N 38885694 571699596 /nfs/dbraw/zinc/69/95/96/571699596.db2.gz VSKPSCORXHHCPG-UHFFFAOYSA-N 0 0 159.148 1.403 10 30 ADEERN Cc1ccc2c(CC#N)cnn2c1 213992475 571699559 /nfs/dbraw/zinc/69/95/59/571699559.db2.gz MBHFGNQTYIIINN-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN Cc1cccn2ncc(CC#N)c12 213992317 571699665 /nfs/dbraw/zinc/69/96/65/571699665.db2.gz NRJWTQVETOFBLY-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN Cn1cc(CC#N)c2ccncc21 213993693 571699730 /nfs/dbraw/zinc/69/97/30/571699730.db2.gz OUYUUOZSTVWKGR-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN Cn1ncc2ccc(CC#N)cc21 213994399 571699735 /nfs/dbraw/zinc/69/97/35/571699735.db2.gz UQBIEUHGMIJAKI-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN Cc1cn2ccc(CC#N)cc2n1 213993608 571699841 /nfs/dbraw/zinc/69/98/41/571699841.db2.gz YJTIQISHHWVJBB-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN CC[C@H]1C[C@@H]1N[C@@H](C#N)CC 234134148 571699929 /nfs/dbraw/zinc/69/99/29/571699929.db2.gz WIQKWDFKGCABCP-YIZRAAEISA-N 0 0 152.241 1.677 10 30 ADEERN CCC[C@H](C=O)O[C@@H]1CCCCO1 143918935 571700198 /nfs/dbraw/zinc/70/01/98/571700198.db2.gz LFQKYYWEKJQGCP-NXEZZACHSA-N 0 0 186.251 1.897 10 30 ADEERN CC[C@@H](C#N)N[C@H](CC)COC 70625487 571700249 /nfs/dbraw/zinc/70/02/49/571700249.db2.gz SFNNXNUOSXYPEX-DTWKUNHWSA-N 0 0 170.256 1.303 10 30 ADEERN CC[C@](C#N)(COC)NC1CC1 70624639 571700309 /nfs/dbraw/zinc/70/03/09/571700309.db2.gz PTFFWSZPBDRBHE-VIFPVBQESA-N 0 0 168.240 1.057 10 30 ADEERN CC[C@](C#N)(COC)NCC1CC1 70624685 571700324 /nfs/dbraw/zinc/70/03/24/571700324.db2.gz QYYKWZPSTYVBGO-JTQLQIEISA-N 0 0 182.267 1.305 10 30 ADEERN Cn1ccc2ncc(CC#N)cc21 213995183 571700437 /nfs/dbraw/zinc/70/04/37/571700437.db2.gz ZVYNHSWSBWVNCP-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN N#CC(F)(F)c1ncc[nH]1 725375057 571700574 /nfs/dbraw/zinc/70/05/74/571700574.db2.gz YYZPKYNKTRLSTR-UHFFFAOYSA-N 0 0 143.096 1.025 10 30 ADEERN CCCN[C@](C#N)(CC)COC 70624636 571700584 /nfs/dbraw/zinc/70/05/84/571700584.db2.gz IBMUGRLKACRMRM-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN CC[C@@H](C)N[C@@](C#N)(CC)COC 70624697 571700746 /nfs/dbraw/zinc/70/07/46/571700746.db2.gz QFXUWAKNJLEIOP-NXEZZACHSA-N 0 0 184.283 1.693 10 30 ADEERN CC[C@](C#N)(COC)NCC(C)C 70624655 571700776 /nfs/dbraw/zinc/70/07/76/571700776.db2.gz VAFRVEDKWKCMRU-JTQLQIEISA-N 0 0 184.283 1.551 10 30 ADEERN CC[C@H](C#N)N[C@H](CC)COC 70625489 571700835 /nfs/dbraw/zinc/70/08/35/571700835.db2.gz SFNNXNUOSXYPEX-RKDXNWHRSA-N 0 0 170.256 1.303 10 30 ADEERN CCCCN(C)C(=O)[C@H](S)CC 393387031 571700909 /nfs/dbraw/zinc/70/09/09/571700909.db2.gz QTXLELCFYCNJJK-MRVPVSSYSA-N 0 0 189.324 1.953 10 30 ADEERN C=CCN[C@](C#N)(CC)COC 70624705 571701015 /nfs/dbraw/zinc/70/10/15/571701015.db2.gz SCHYUTAPMNTBQP-VIFPVBQESA-N 0 0 168.240 1.081 10 30 ADEERN Cn1cnc2cc(CC#N)cnc21 214028798 571703639 /nfs/dbraw/zinc/70/36/39/571703639.db2.gz DNDFOLGLOOZFNG-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN CC[C@@](C#N)(COC)NCC1CC1 70624686 571701363 /nfs/dbraw/zinc/70/13/63/571701363.db2.gz QYYKWZPSTYVBGO-SNVBAGLBSA-N 0 0 182.267 1.305 10 30 ADEERN CC[C@H](C)N[C@](C#N)(CC)COC 70624700 571701380 /nfs/dbraw/zinc/70/13/80/571701380.db2.gz QFXUWAKNJLEIOP-UWVGGRQHSA-N 0 0 184.283 1.693 10 30 ADEERN CCCC#CC#CCCCO 13433517 571701408 /nfs/dbraw/zinc/70/14/08/571701408.db2.gz HVQWHMMQKIPWDD-UHFFFAOYSA-N 0 0 150.221 1.566 10 30 endogenous,in-man ADEERN CCCN[C@@](C#N)(CC)COC 70624635 571701527 /nfs/dbraw/zinc/70/15/27/571701527.db2.gz IBMUGRLKACRMRM-SECBINFHSA-N 0 0 170.256 1.305 10 30 ADEERN CC[C@@](C#N)(COC)NC1CCCC1 70624688 571701728 /nfs/dbraw/zinc/70/17/28/571701728.db2.gz CAQDPRYOLQKMTG-LLVKDONJSA-N 0 0 196.294 1.837 10 30 ADEERN CC[C@@H](COC)N[C@@H](C#N)CC 70625488 571701919 /nfs/dbraw/zinc/70/19/19/571701919.db2.gz SFNNXNUOSXYPEX-BDAKNGLRSA-N 0 0 170.256 1.303 10 30 ADEERN CC[C@H](C)N[C@@](C#N)(CC)COC 70624698 571701937 /nfs/dbraw/zinc/70/19/37/571701937.db2.gz QFXUWAKNJLEIOP-VHSXEESVSA-N 0 0 184.283 1.693 10 30 ADEERN C=CCN[C@@](C#N)(CC)COC 70624706 571701970 /nfs/dbraw/zinc/70/19/70/571701970.db2.gz SCHYUTAPMNTBQP-SECBINFHSA-N 0 0 168.240 1.081 10 30 ADEERN O=CC1[C@@H]2C=CC=CC=C[C@@H]12 24053485 571702094 /nfs/dbraw/zinc/70/20/94/571702094.db2.gz DPLVLFIVGMJRBO-MGRQHWMJSA-N 0 0 146.189 1.730 10 30 ADEERN N#Cc1nccn1[C@@H]1CCCC[C@@H]1O 83138163 571702201 /nfs/dbraw/zinc/70/22/01/571702201.db2.gz YULPNBXNWRVDJN-BDAKNGLRSA-N 0 0 191.234 1.231 10 30 ADEERN Cn1cc(C#N)c(=O)c2sccc21 214000115 571702301 /nfs/dbraw/zinc/70/23/01/571702301.db2.gz KQQQFFBMEYVIBF-UHFFFAOYSA-N 0 0 190.227 1.472 10 30 ADEERN Cc1nc2c(CC#N)ccnc2[nH]1 214028631 571703565 /nfs/dbraw/zinc/70/35/65/571703565.db2.gz IVZUHKLKUSFZCV-UHFFFAOYSA-N 0 0 172.191 1.332 10 30 ADEERN CC[C@@](C#N)(COC)NC1CC1 70624640 571702423 /nfs/dbraw/zinc/70/24/23/571702423.db2.gz PTFFWSZPBDRBHE-SECBINFHSA-N 0 0 168.240 1.057 10 30 ADEERN CC[C@@](C#N)(COC)NC(C)C 70624638 571702598 /nfs/dbraw/zinc/70/25/98/571702598.db2.gz DASNIHMZZQEYQJ-SECBINFHSA-N 0 0 170.256 1.303 10 30 ADEERN CC[C@](C#N)(COC)NC(C)C 70624637 571702674 /nfs/dbraw/zinc/70/26/74/571702674.db2.gz DASNIHMZZQEYQJ-VIFPVBQESA-N 0 0 170.256 1.303 10 30 ADEERN CC[C@](C#N)(COC)NC1CCCC1 70624687 571702682 /nfs/dbraw/zinc/70/26/82/571702682.db2.gz CAQDPRYOLQKMTG-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN CC[C@@H](C#N)N[C@@H](CC)COC 70625486 571702710 /nfs/dbraw/zinc/70/27/10/571702710.db2.gz SFNNXNUOSXYPEX-IUCAKERBSA-N 0 0 170.256 1.303 10 30 ADEERN CC[C@@H](C)N[C@](C#N)(CC)COC 70624699 571702721 /nfs/dbraw/zinc/70/27/21/571702721.db2.gz QFXUWAKNJLEIOP-ZJUUUORDSA-N 0 0 184.283 1.693 10 30 ADEERN CC[C@@](C#N)(COC)NCC(C)C 70624656 571702756 /nfs/dbraw/zinc/70/27/56/571702756.db2.gz VAFRVEDKWKCMRU-SNVBAGLBSA-N 0 0 184.283 1.551 10 30 ADEERN N#CCc1ccc2c(c1)NC(=O)C2 214025168 571704463 /nfs/dbraw/zinc/70/44/63/571704463.db2.gz XSYWBVMJZPKEQQ-UHFFFAOYSA-N 0 0 172.187 1.247 10 30 ADEERN Cc1cnc2ncc(CC#N)cn12 214029796 571703023 /nfs/dbraw/zinc/70/30/23/571703023.db2.gz OEHRMXDTRMDXLB-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN N#CCc1cc2ccc(O)cc2[nH]1 214023847 571703160 /nfs/dbraw/zinc/70/31/60/571703160.db2.gz HYGFKNIALIYMAB-UHFFFAOYSA-N 0 0 172.187 1.940 10 30 ADEERN Cc1nc(CC#N)c2cccnn12 214028267 571703070 /nfs/dbraw/zinc/70/30/70/571703070.db2.gz IQIKXQOVPYEUTJ-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1nc2ccc(CC#N)cn2n1 214028882 571703114 /nfs/dbraw/zinc/70/31/14/571703114.db2.gz QSWBSIYEKOKWKP-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cn1cc(CC#N)c2nccnc21 214029971 571703128 /nfs/dbraw/zinc/70/31/28/571703128.db2.gz GFCZCUABOFYDBK-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN CCOC(=O)[C@@H]1CC(C)=CC[C@@H]1C=O 214027579 571703194 /nfs/dbraw/zinc/70/31/94/571703194.db2.gz OXGJGUBSNXDUQZ-NXEZZACHSA-N 0 0 196.246 1.721 10 30 ADEERN N#CCc1cc2c(O)cccc2[nH]1 214024020 571703244 /nfs/dbraw/zinc/70/32/44/571703244.db2.gz IBVZNTPIIXNQHY-UHFFFAOYSA-N 0 0 172.187 1.940 10 30 ADEERN Cc1nc2cc(CC#N)cnc2[nH]1 214030764 571703249 /nfs/dbraw/zinc/70/32/49/571703249.db2.gz LUYRXSCDTABULP-UHFFFAOYSA-N 0 0 172.191 1.332 10 30 ADEERN Cc1cnc2ncc(CC#N)n2c1 214029708 571703268 /nfs/dbraw/zinc/70/32/68/571703268.db2.gz VZMWPFUBLRQZIY-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1nc2ncccn2c1CC#N 214029629 571703277 /nfs/dbraw/zinc/70/32/77/571703277.db2.gz GDJZWTGXTBWHCR-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1nc(CC#N)c2cnccn12 214028440 571703300 /nfs/dbraw/zinc/70/33/00/571703300.db2.gz SXHBSNQMOFPAKU-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cn1cc(CC#N)c2ncncc21 214030403 571703308 /nfs/dbraw/zinc/70/33/08/571703308.db2.gz YJTHVVWFOYUTFN-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN CCC[C@H](COC)N[C@H](C)C#N 70625751 571704309 /nfs/dbraw/zinc/70/43/09/571704309.db2.gz XXAJMSOCVPOTAX-RKDXNWHRSA-N 0 0 170.256 1.303 10 30 ADEERN CCOC(=O)[C@H]1CC(C)=CC[C@H]1C=O 214027699 571703486 /nfs/dbraw/zinc/70/34/86/571703486.db2.gz OXGJGUBSNXDUQZ-UWVGGRQHSA-N 0 0 196.246 1.721 10 30 ADEERN Cc1cn2ccnc(CC#N)c2n1 214028354 571703491 /nfs/dbraw/zinc/70/34/91/571703491.db2.gz HSLBQDUPTPLSOJ-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN CCC[C@@H](COC)N[C@@H](C#N)CC 70625720 571703535 /nfs/dbraw/zinc/70/35/35/571703535.db2.gz ZXHPAVZVFDDHCD-ZJUUUORDSA-N 0 0 184.283 1.693 10 30 ADEERN CCC[C@H](COC)N[C@H](C#N)CC 70625719 571703595 /nfs/dbraw/zinc/70/35/95/571703595.db2.gz ZXHPAVZVFDDHCD-VHSXEESVSA-N 0 0 184.283 1.693 10 30 ADEERN Cn1nc(CC#N)c2cnccc21 214028012 571703606 /nfs/dbraw/zinc/70/36/06/571703606.db2.gz JLOFJUBVYNTPHR-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN Cc1nnc2cccc(CC#N)n12 214029215 571703607 /nfs/dbraw/zinc/70/36/07/571703607.db2.gz QDYGMRHGTKAWBI-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1nc2c(CC#N)cccn2n1 214028957 571703631 /nfs/dbraw/zinc/70/36/31/571703631.db2.gz VRNROCWWHQWTLN-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1cn2cc(CC#N)cnc2n1 214029546 571703764 /nfs/dbraw/zinc/70/37/64/571703764.db2.gz CSCQAZHPFUUCBP-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN C=C(CO)CC(=C)C(=O)OCC 39038497 571703769 /nfs/dbraw/zinc/70/37/69/571703769.db2.gz QEUNPKFNSSIETI-UHFFFAOYSA-N 0 0 170.208 1.044 10 30 ADEERN N#CCc1cccc2c1CC(=O)N2 214024991 571703782 /nfs/dbraw/zinc/70/37/82/571703782.db2.gz AARKDCZXARFWQF-UHFFFAOYSA-N 0 0 172.187 1.247 10 30 ADEERN N#Cc1cnc(C2CCC2)nc1N 83137463 571703804 /nfs/dbraw/zinc/70/38/04/571703804.db2.gz JBQVFYIKTCJBOT-UHFFFAOYSA-N 0 0 174.207 1.198 10 30 ADEERN N#CC1(c2ccnc(C=O)c2)CC1 214025333 571703814 /nfs/dbraw/zinc/70/38/14/571703814.db2.gz MWUNHUSIPMQAAZ-UHFFFAOYSA-N 0 0 172.187 1.449 10 30 ADEERN Cc1nnn2c(CC#N)cccc12 214028186 571703834 /nfs/dbraw/zinc/70/38/34/571703834.db2.gz PMXQRMCSLAGIPS-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN N#Cc1nccn1[C@H]1CCCC[C@@H]1O 83138165 571703877 /nfs/dbraw/zinc/70/38/77/571703877.db2.gz YULPNBXNWRVDJN-IUCAKERBSA-N 0 0 191.234 1.231 10 30 ADEERN Cn1nnc2ccc(CC#N)cc21 214030670 571703887 /nfs/dbraw/zinc/70/38/87/571703887.db2.gz KBFAPZMEXFWJAR-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN N#Cc1nccn1[C@@H]1CCCC[C@H]1O 83138168 571703889 /nfs/dbraw/zinc/70/38/89/571703889.db2.gz YULPNBXNWRVDJN-RKDXNWHRSA-N 0 0 191.234 1.231 10 30 ADEERN Cc1nc2cnccn2c1CC#N 214028534 571703890 /nfs/dbraw/zinc/70/38/90/571703890.db2.gz FDTRAAAXHCRRAU-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN CCC[C@@H](COC)N[C@H](C)C#N 70625750 571703925 /nfs/dbraw/zinc/70/39/25/571703925.db2.gz XXAJMSOCVPOTAX-BDAKNGLRSA-N 0 0 170.256 1.303 10 30 ADEERN Cc1ncc2[nH]cc(CC#N)c2n1 214030313 571703960 /nfs/dbraw/zinc/70/39/60/571703960.db2.gz OKLJJNBPWSJHSB-UHFFFAOYSA-N 0 0 172.191 1.332 10 30 ADEERN C[C@H]1CC=CC(=O)[C@@H]1C 138783839 571703969 /nfs/dbraw/zinc/70/39/69/571703969.db2.gz OAJOHSKDFJJATD-NKWVEPMBSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@@H](C#N)c1cnc2ccnn2c1 214030847 571703983 /nfs/dbraw/zinc/70/39/83/571703983.db2.gz GSBYJQMDLAJVQA-ZETCQYMHSA-N 0 0 172.191 1.356 10 30 ADEERN CCC[C@H](COC)N[C@@H](C#N)CC 70625721 571704063 /nfs/dbraw/zinc/70/40/63/571704063.db2.gz ZXHPAVZVFDDHCD-NXEZZACHSA-N 0 0 184.283 1.693 10 30 ADEERN N#CCc1cccc2c1NC(=O)C2 214025090 571704087 /nfs/dbraw/zinc/70/40/87/571704087.db2.gz KPZHNSMPYDATPV-UHFFFAOYSA-N 0 0 172.187 1.247 10 30 ADEERN COC(=O)[C@H](C=O)C1CCCC1 168347068 571704142 /nfs/dbraw/zinc/70/41/42/571704142.db2.gz YDOPSNFHZPRCRV-MRVPVSSYSA-N 0 0 170.208 1.165 10 30 ADEERN Cc1ncc2c(CC#N)c[nH]c2n1 214030146 571704159 /nfs/dbraw/zinc/70/41/59/571704159.db2.gz JZKUTVKYABDVRE-UHFFFAOYSA-N 0 0 172.191 1.332 10 30 ADEERN Cc1ncnc2c(CC#N)c[nH]c12 214030230 571704183 /nfs/dbraw/zinc/70/41/83/571704183.db2.gz AIXLDZGFNGAUPC-UHFFFAOYSA-N 0 0 172.191 1.332 10 30 ADEERN CCOC(=O)[C@@H]1CC(C)=CC[C@H]1C=O 214027639 571704249 /nfs/dbraw/zinc/70/42/49/571704249.db2.gz OXGJGUBSNXDUQZ-VHSXEESVSA-N 0 0 196.246 1.721 10 30 ADEERN Cn1nnc2cc(CC#N)ccc21 214030587 571704504 /nfs/dbraw/zinc/70/45/04/571704504.db2.gz YDBJMASMJSIKAI-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN Cn1cc(CC#N)c2cncnc21 214030486 571704515 /nfs/dbraw/zinc/70/45/15/571704515.db2.gz UDIRSRQOKWBNAH-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN Cc1nc2cc(CC#N)ccn2n1 214029047 571704608 /nfs/dbraw/zinc/70/46/08/571704608.db2.gz ZNKCWSJDSXEBHK-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN CCC[C@@H](COC)N[C@H](C#N)CC 70625718 571704870 /nfs/dbraw/zinc/70/48/70/571704870.db2.gz ZXHPAVZVFDDHCD-UWVGGRQHSA-N 0 0 184.283 1.693 10 30 ADEERN N#CCc1cc2cccc(O)c2[nH]1 214023770 571704648 /nfs/dbraw/zinc/70/46/48/571704648.db2.gz GCEHMYYXYZXHBM-UHFFFAOYSA-N 0 0 172.187 1.940 10 30 ADEERN Cc1nc2cccc(CC#N)n2n1 214029136 571704660 /nfs/dbraw/zinc/70/46/60/571704660.db2.gz RMMJCAMXFDUGIL-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1nnc2cc(CC#N)ccn12 214029388 571704710 /nfs/dbraw/zinc/70/47/10/571704710.db2.gz CBMFFJCLFVPPIU-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN N#CCCc1cnc2ccnn2c1 214030999 571704757 /nfs/dbraw/zinc/70/47/57/571704757.db2.gz FFWUGKYMVWTXRJ-UHFFFAOYSA-N 0 0 172.191 1.185 10 30 ADEERN C/C=C\c1nc(C#N)c(N)nc1Cl 214073981 571704807 /nfs/dbraw/zinc/70/48/07/571704807.db2.gz JDPYGIYRRCNYKH-IHWYPQMZSA-N 0 0 194.625 1.617 10 30 ADEERN C[C@@H](S)C(=O)N(C)CC1CCC1 235250682 571704813 /nfs/dbraw/zinc/70/48/13/571704813.db2.gz CUSFYQZROSEMFZ-SSDOTTSWSA-N 0 0 187.308 1.563 10 30 ADEERN CCC[C@@H](COC)N[C@@H](C)C#N 70625748 571705482 /nfs/dbraw/zinc/70/54/82/571705482.db2.gz XXAJMSOCVPOTAX-IUCAKERBSA-N 0 0 170.256 1.303 10 30 ADEERN CCC[C@H](COC)N[C@@H](C)C#N 70625749 571705610 /nfs/dbraw/zinc/70/56/10/571705610.db2.gz XXAJMSOCVPOTAX-DTWKUNHWSA-N 0 0 170.256 1.303 10 30 ADEERN CN[C@@](C)(C#N)CCn1nccc1C 70629929 571707095 /nfs/dbraw/zinc/70/70/95/571707095.db2.gz RCMJUMAIPMPNTC-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN C=CCC(=O)O[C@H](C)C(=C)[C@@H](C)O 214046476 571705948 /nfs/dbraw/zinc/70/59/48/571705948.db2.gz FXELPUKXUXXAAV-RKDXNWHRSA-N 0 0 184.235 1.431 10 30 ADEERN Cc1ccn(CCC[C@@](C)(N)C#N)n1 70629859 571707101 /nfs/dbraw/zinc/70/71/01/571707101.db2.gz QEVVUMCRVRAWKW-SNVBAGLBSA-N 0 0 192.266 1.213 10 30 ADEERN CCN[C@@](C)(C#N)Cn1nccc1C 70629887 571706209 /nfs/dbraw/zinc/70/62/09/571706209.db2.gz GAJHXYWGPCCUQA-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN Cc1ccnn1C[C@@H](C#N)NC(C)C 70629920 571706643 /nfs/dbraw/zinc/70/66/43/571706643.db2.gz JBAXANXMXKJXSP-SNVBAGLBSA-N 0 0 192.266 1.082 10 30 ADEERN Cc1ccnn1CCC[C@@](C)(N)C#N 70629923 571706698 /nfs/dbraw/zinc/70/66/98/571706698.db2.gz SRFPKEAWVOUDQQ-SNVBAGLBSA-N 0 0 192.266 1.213 10 30 ADEERN Cc1nc2cc(CC#N)cnc2o1 214047663 571706705 /nfs/dbraw/zinc/70/67/05/571706705.db2.gz IDMVIWYWKDSBIA-UHFFFAOYSA-N 0 0 173.175 1.597 10 30 ADEERN Cc1ccnn1C[C@H](C#N)NC(C)C 70629921 571706732 /nfs/dbraw/zinc/70/67/32/571706732.db2.gz JBAXANXMXKJXSP-JTQLQIEISA-N 0 0 192.266 1.082 10 30 ADEERN Cc1ccn(C[C@H](C#N)NC(C)C)n1 70629857 571706896 /nfs/dbraw/zinc/70/68/96/571706896.db2.gz SCEDUQRTXRVFTD-JTQLQIEISA-N 0 0 192.266 1.082 10 30 ADEERN CN[C@](C)(C#N)CCn1nccc1C 70629928 571706841 /nfs/dbraw/zinc/70/68/41/571706841.db2.gz RCMJUMAIPMPNTC-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN CCN[C@@H](C#N)CCn1nccc1C 70629899 571706971 /nfs/dbraw/zinc/70/69/71/571706971.db2.gz WYDXBZPTMVLJGC-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN C=CCC(=O)O[C@H](C)C(=C)[C@H](C)O 214046417 571706955 /nfs/dbraw/zinc/70/69/55/571706955.db2.gz FXELPUKXUXXAAV-DTWKUNHWSA-N 0 0 184.235 1.431 10 30 ADEERN CN1CCc2ccc(CC#N)cc21 214038713 571707339 /nfs/dbraw/zinc/70/73/39/571707339.db2.gz VPWPIFHCYIDLSG-UHFFFAOYSA-N 0 0 172.231 1.745 10 30 ADEERN C[C@@H](S)C(=O)N(C)CC(C)(C)C 235250154 571707483 /nfs/dbraw/zinc/70/74/83/571707483.db2.gz JXIVXIYTBKIBPF-SSDOTTSWSA-N 0 0 189.324 1.809 10 30 ADEERN CCN[C@](C)(C#N)Cn1ccc(C)n1 70629822 571707484 /nfs/dbraw/zinc/70/74/84/571707484.db2.gz CWTXKVMYFRGKLE-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN C[C@@H](S)C(=O)N(C)Cc1ccoc1 235253344 571707538 /nfs/dbraw/zinc/70/75/38/571707538.db2.gz YCGRXOKXTMAKLZ-SSDOTTSWSA-N 0 0 199.275 1.556 10 30 ADEERN C=CCCCN(C)C(=O)[C@@H](C)S 235251081 571707544 /nfs/dbraw/zinc/70/75/44/571707544.db2.gz GOFTZTJRZFFKKT-MRVPVSSYSA-N 0 0 187.308 1.729 10 30 ADEERN Cc1ccnn1CCC[C@](C)(N)C#N 70629922 571707644 /nfs/dbraw/zinc/70/76/44/571707644.db2.gz SRFPKEAWVOUDQQ-JTQLQIEISA-N 0 0 192.266 1.213 10 30 ADEERN C=CCC(=O)O[C@@H](C)C(=C)[C@@H](C)O 214046537 571707707 /nfs/dbraw/zinc/70/77/07/571707707.db2.gz FXELPUKXUXXAAV-BDAKNGLRSA-N 0 0 184.235 1.431 10 30 ADEERN CCCN[C@@H](C#N)Cn1nccc1C 70629933 571707712 /nfs/dbraw/zinc/70/77/12/571707712.db2.gz LLFKQLJLPONRTM-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN C=C[C@](C)(O)CC(=O)CC(C)C 14448222 571708074 /nfs/dbraw/zinc/70/80/74/571708074.db2.gz HPKAJXIDKBSLHJ-JTQLQIEISA-N 0 0 170.252 1.929 10 30 endogenous,in-man ADEERN C=C[C@@](C)(O)CC(=O)C=C(C)C 14448160 571708077 /nfs/dbraw/zinc/70/80/77/571708077.db2.gz ILDAKDTXKZPGJC-SNVBAGLBSA-N 0 0 168.236 1.849 10 30 endogenous,in-man ADEERN CCN[C@@](C)(C#N)Cn1ccc(C)n1 70629823 571708086 /nfs/dbraw/zinc/70/80/86/571708086.db2.gz CWTXKVMYFRGKLE-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN CCCN[C@H](C#N)Cn1nccc1C 70629932 571708226 /nfs/dbraw/zinc/70/82/26/571708226.db2.gz LLFKQLJLPONRTM-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN CCCN[C@@H](C#N)Cn1ccc(C)n1 70629869 571708233 /nfs/dbraw/zinc/70/82/33/571708233.db2.gz CACQFMZIFAPOFI-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN CCN[C@](C)(C#N)Cn1nccc1C 70629886 571708262 /nfs/dbraw/zinc/70/82/62/571708262.db2.gz GAJHXYWGPCCUQA-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN CCN[C@H](C#N)CCn1nccc1C 70629898 571708330 /nfs/dbraw/zinc/70/83/30/571708330.db2.gz WYDXBZPTMVLJGC-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN CN[C@](C)(C#N)CCn1ccc(C)n1 70629864 571708190 /nfs/dbraw/zinc/70/81/90/571708190.db2.gz LQXBUXXBZWILRQ-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN CCCN[C@H](C#N)Cn1ccc(C)n1 70629868 571708377 /nfs/dbraw/zinc/70/83/77/571708377.db2.gz CACQFMZIFAPOFI-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN Cc1ccn(CCC[C@](C)(N)C#N)n1 70629858 571708421 /nfs/dbraw/zinc/70/84/21/571708421.db2.gz QEVVUMCRVRAWKW-JTQLQIEISA-N 0 0 192.266 1.213 10 30 ADEERN CCN[C@@H](C#N)CCn1ccc(C)n1 70629835 571708447 /nfs/dbraw/zinc/70/84/47/571708447.db2.gz KOPVGWNBZUMKPP-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN CN[C@@](C)(C#N)CCn1ccc(C)n1 70629865 571708478 /nfs/dbraw/zinc/70/84/78/571708478.db2.gz LQXBUXXBZWILRQ-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN CC[C@H](CC#N)[NH2+][C@@H](C)CCC(=O)[O-] 70633578 571710613 /nfs/dbraw/zinc/71/06/13/571710613.db2.gz QNMFHJDDRKEUKG-DTWKUNHWSA-N 0 0 198.266 1.522 10 30 ADEERN CCN[C@H](C#N)CCn1ccc(C)n1 70629834 571708510 /nfs/dbraw/zinc/70/85/10/571708510.db2.gz KOPVGWNBZUMKPP-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN N#CCc1cnc(C2CCC2)nc1 214057552 571708874 /nfs/dbraw/zinc/70/88/74/571708874.db2.gz NWDOSRCWNNSIAF-UHFFFAOYSA-N 0 0 173.219 1.810 10 30 ADEERN CC[C@H](CC#N)[NH2+][C@H](C)CCC(=O)[O-] 70633580 571708892 /nfs/dbraw/zinc/70/88/92/571708892.db2.gz QNMFHJDDRKEUKG-RKDXNWHRSA-N 0 0 198.266 1.522 10 30 ADEERN C[C@@H](CC#N)N(C)C(=O)[C@@H](C)S 235253888 571708915 /nfs/dbraw/zinc/70/89/15/571708915.db2.gz ZWSXCCUMDSXYOT-NKWVEPMBSA-N 0 0 186.280 1.065 10 30 ADEERN N#CCc1cc2c(cc1O)CCC2 214054283 571708940 /nfs/dbraw/zinc/70/89/40/571708940.db2.gz BCAHSADADRWPGA-UHFFFAOYSA-N 0 0 173.215 1.947 10 30 ADEERN Cc1nc(C2CC2)ncc1CC#N 214057481 571708980 /nfs/dbraw/zinc/70/89/80/571708980.db2.gz PQMNXUIUUPLPLP-UHFFFAOYSA-N 0 0 173.219 1.729 10 30 ADEERN C#CC(C)(C)[NH2+][C@H](C)CCC(=O)[O-] 70633650 571709046 /nfs/dbraw/zinc/70/90/46/571709046.db2.gz KYWNGXYDYKKKLN-MRVPVSSYSA-N 0 0 183.251 1.241 10 30 ADEERN CO[C@H]1CCCC[C@@H]1C#N 37147691 571709058 /nfs/dbraw/zinc/70/90/58/571709058.db2.gz LKRDOHNQTQBKAB-SFYZADRCSA-N 0 0 139.198 1.715 10 30 ADEERN N#CC1(c2cnn(C3CC3)c2)CC1 214058118 571709081 /nfs/dbraw/zinc/70/90/81/571709081.db2.gz DNUQZPJNCLMAGP-UHFFFAOYSA-N 0 0 173.219 1.773 10 30 ADEERN C=CC[NH2+][C@@H](C)CCC(=O)[O-] 70633077 571709088 /nfs/dbraw/zinc/70/90/88/571709088.db2.gz YOUGWJGZZQLRNJ-ZETCQYMHSA-N 0 0 157.213 1.015 10 30 ADEERN CO[C@@H]1CCC[C@@H]1C#N 37147718 571709092 /nfs/dbraw/zinc/70/90/92/571709092.db2.gz CMQISCUNUDTEEI-RNFRBKRXSA-N 0 0 125.171 1.325 10 30 ADEERN C[C@@H](S)C(=O)N(C)Cc1ccco1 235253204 571709106 /nfs/dbraw/zinc/70/91/06/571709106.db2.gz VPQUQIYNKKGGKZ-SSDOTTSWSA-N 0 0 199.275 1.556 10 30 ADEERN Cc1ncc(CC#N)c(C2CC2)n1 214057400 571709114 /nfs/dbraw/zinc/70/91/14/571709114.db2.gz VRLITSKXRDLSLP-UHFFFAOYSA-N 0 0 173.219 1.729 10 30 ADEERN N#CCc1ccc(C2COC2)cc1 214054617 571709271 /nfs/dbraw/zinc/70/92/71/571709271.db2.gz RRMPYPYQIRASSN-UHFFFAOYSA-N 0 0 173.215 1.866 10 30 ADEERN CO[C@H]1CCCC[C@H]1C#N 37147693 571709329 /nfs/dbraw/zinc/70/93/29/571709329.db2.gz LKRDOHNQTQBKAB-YUMQZZPRSA-N 0 0 139.198 1.715 10 30 ADEERN C=Cn1nccc1C1(C#N)CCC1 214058026 571709367 /nfs/dbraw/zinc/70/93/67/571709367.db2.gz ICHUIHJLDXKOQB-UHFFFAOYSA-N 0 0 173.219 1.929 10 30 ADEERN C=CCn1nccc1C1(C#N)CC1 214058198 571709495 /nfs/dbraw/zinc/70/94/95/571709495.db2.gz DKBFUVCDSHZWRF-UHFFFAOYSA-N 0 0 173.219 1.624 10 30 ADEERN CO[C@@H]1CCCC[C@H]1C#N 37147692 571709706 /nfs/dbraw/zinc/70/97/06/571709706.db2.gz LKRDOHNQTQBKAB-JGVFFNPUSA-N 0 0 139.198 1.715 10 30 ADEERN C#CCn1cc(C(C)(C)C#N)cn1 214058358 571709707 /nfs/dbraw/zinc/70/97/07/571709707.db2.gz PMCFGICDSPLHBH-UHFFFAOYSA-N 0 0 173.219 1.317 10 30 ADEERN C[C@H](NC[C@@H](C)C#N)c1nccs1 70634450 571709725 /nfs/dbraw/zinc/70/97/25/571709725.db2.gz DUZIBNZOQCZVRB-YUMQZZPRSA-N 0 0 195.291 1.953 10 30 ADEERN N#CCc1c(O)ccc2c1CCC2 214054367 571709743 /nfs/dbraw/zinc/70/97/43/571709743.db2.gz TWMNNVNFBJGCBE-UHFFFAOYSA-N 0 0 173.215 1.947 10 30 ADEERN C=CCn1cc(C2(C#N)CC2)cn1 214058276 571709790 /nfs/dbraw/zinc/70/97/90/571709790.db2.gz GUDAYNQEPUWRLW-UHFFFAOYSA-N 0 0 173.219 1.624 10 30 ADEERN N#CCc1cccc(C2COC2)c1 214054537 571709810 /nfs/dbraw/zinc/70/98/10/571709810.db2.gz OVDWELJOQSGYIA-UHFFFAOYSA-N 0 0 173.215 1.866 10 30 ADEERN CC[C@@H](CC#N)[NH2+][C@@H](C)CCC(=O)[O-] 70633577 571709830 /nfs/dbraw/zinc/70/98/30/571709830.db2.gz QNMFHJDDRKEUKG-IUCAKERBSA-N 0 0 198.266 1.522 10 30 ADEERN C[C@H](C#N)CN[C@H](C)c1nccs1 70634451 571709842 /nfs/dbraw/zinc/70/98/42/571709842.db2.gz DUZIBNZOQCZVRB-HTQZYQBOSA-N 0 0 195.291 1.953 10 30 ADEERN Cc1cc(CC#N)cc2c1OCC2 214054094 571709876 /nfs/dbraw/zinc/70/98/76/571709876.db2.gz XNEBPIWQABYXNT-UHFFFAOYSA-N 0 0 173.215 1.996 10 30 ADEERN C[C@@H](C#N)CN[C@H](C)c1nccs1 70634452 571709936 /nfs/dbraw/zinc/70/99/36/571709936.db2.gz DUZIBNZOQCZVRB-JGVFFNPUSA-N 0 0 195.291 1.953 10 30 ADEERN N#CCN[C@H]1C[C@H]2CC[C@@H]1C2 70632870 571710036 /nfs/dbraw/zinc/71/00/36/571710036.db2.gz JZMBNSNCKFHBAF-YIZRAAEISA-N 0 0 150.225 1.288 10 30 ADEERN C#CC[C@@H](O)/C(C)=C/CC 214061674 571710075 /nfs/dbraw/zinc/71/00/75/571710075.db2.gz KULUHFQIROEJQX-BNICOGTQSA-N 0 0 138.210 1.727 10 30 ADEERN C[C@@H]1CN([C@@H]2CCC[C@@H]2C#N)CCO1 37145855 571710129 /nfs/dbraw/zinc/71/01/29/571710129.db2.gz JVENOXHEZRIKPX-GMTAPVOTSA-N 0 0 194.278 1.399 10 30 ADEERN N#CCc1cccc2c1COCC2 214054944 571710195 /nfs/dbraw/zinc/71/01/95/571710195.db2.gz ZXWTYNUMBOTPCF-UHFFFAOYSA-N 0 0 173.215 1.825 10 30 ADEERN N#CCc1ccc2c(c1)COCC2 214054861 571710288 /nfs/dbraw/zinc/71/02/88/571710288.db2.gz BXPXENMUBAWFSS-UHFFFAOYSA-N 0 0 173.215 1.825 10 30 ADEERN C#CCN[C@H](CC)c1nccs1 70633894 571710294 /nfs/dbraw/zinc/71/02/94/571710294.db2.gz IZLBMVKRTHDGQT-MRVPVSSYSA-N 0 0 180.276 1.817 10 30 ADEERN CC[C@@](C)(OC)c1nc(C#N)c(N)o1 234021069 571710313 /nfs/dbraw/zinc/71/03/13/571710313.db2.gz KXVONJJXBWLTNQ-SECBINFHSA-N 0 0 195.222 1.400 10 30 ADEERN CO[C@@H]1CCCC[C@@H]1C#N 37147690 571710378 /nfs/dbraw/zinc/71/03/78/571710378.db2.gz LKRDOHNQTQBKAB-HTQZYQBOSA-N 0 0 139.198 1.715 10 30 ADEERN C[C@@H](NCCC#N)c1nccs1 70634448 571710411 /nfs/dbraw/zinc/71/04/11/571710411.db2.gz JHVMIPNQJYSPAR-SSDOTTSWSA-N 0 0 181.264 1.707 10 30 ADEERN C#CCN[C@@H](CC)c1nccs1 70633893 571710470 /nfs/dbraw/zinc/71/04/70/571710470.db2.gz IZLBMVKRTHDGQT-QMMMGPOBSA-N 0 0 180.276 1.817 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)OCCCO 235256037 571710473 /nfs/dbraw/zinc/71/04/73/571710473.db2.gz YQQWCWSGEUYRIO-ZJUUUORDSA-N 0 0 183.251 1.468 10 30 ADEERN CC[C@H](C)N[C@H](C#N)c1cnn(C)c1 38064425 571710626 /nfs/dbraw/zinc/71/06/26/571710626.db2.gz MKMHMKGUCFOJSF-WCBMZHEXSA-N 0 0 192.266 1.373 10 30 ADEERN C=CC[NH2+][C@H](C)CCC(=O)[O-] 70633078 571710630 /nfs/dbraw/zinc/71/06/30/571710630.db2.gz YOUGWJGZZQLRNJ-SSDOTTSWSA-N 0 0 157.213 1.015 10 30 ADEERN C#CC(C)(C)[NH2+][C@@H](C)CCC(=O)[O-] 70633649 571710638 /nfs/dbraw/zinc/71/06/38/571710638.db2.gz KYWNGXYDYKKKLN-QMMMGPOBSA-N 0 0 183.251 1.241 10 30 ADEERN C=CCSC(C(C)=O)=C(C)O 214101669 571714561 /nfs/dbraw/zinc/71/45/61/571714561.db2.gz QCRFFLGNXSBZAT-UHFFFAOYSA-N 0 0 172.249 1.452 10 30 ADEERN C[C@H](C#N)c1cc2c(cn1)OCC2 214076429 571711966 /nfs/dbraw/zinc/71/19/66/571711966.db2.gz ZIUOVFISSVDBGW-SSDOTTSWSA-N 0 0 174.203 1.644 10 30 ADEERN CC[C@@H](CC#N)[NH2+][C@H](C)CCC(=O)[O-] 70633579 571710932 /nfs/dbraw/zinc/71/09/32/571710932.db2.gz QNMFHJDDRKEUKG-BDAKNGLRSA-N 0 0 198.266 1.522 10 30 ADEERN C[C@@H](S)C(=O)N(CCC#N)C1CC1 235256237 571710950 /nfs/dbraw/zinc/71/09/50/571710950.db2.gz XENSYWQKRNYKOE-SSDOTTSWSA-N 0 0 198.291 1.209 10 30 ADEERN C[C@H](Cc1ccco1)NCC#N 38093136 571710742 /nfs/dbraw/zinc/71/07/42/571710742.db2.gz KNAOAAZQLQJWDF-MRVPVSSYSA-N 0 0 164.208 1.324 10 30 ADEERN CCCC(C)=NN[C@@H](C)COC 393335036 571711003 /nfs/dbraw/zinc/71/10/03/571711003.db2.gz AQHNYUVUZOJFBX-VIFPVBQESA-N 0 0 172.272 1.787 10 30 ADEERN N#CCCc1cc2c(cn1)OCC2 214076588 571711014 /nfs/dbraw/zinc/71/10/14/571711014.db2.gz NPXFIDVVHCPVCN-UHFFFAOYSA-N 0 0 174.203 1.473 10 30 ADEERN C[C@H](C#N)CN[C@@H](C)c1nccs1 70634449 571711308 /nfs/dbraw/zinc/71/13/08/571711308.db2.gz DUZIBNZOQCZVRB-SFYZADRCSA-N 0 0 195.291 1.953 10 30 ADEERN Cc1cn2cc(CC#N)n(C)c2n1 214078449 571711413 /nfs/dbraw/zinc/71/14/13/571711413.db2.gz QUOGMONTSXVVHF-UHFFFAOYSA-N 0 0 174.207 1.047 10 30 ADEERN C[C@@H]1CC[C@@H](C#N)[C@H](n2cncn2)C1 37147356 571711481 /nfs/dbraw/zinc/71/14/81/571711481.db2.gz XAZJHGNQNFXDIW-KXUCPTDWSA-N 0 0 190.250 1.779 10 30 ADEERN C[C@H](C#N)Oc1ccc(CCO)cc1 235268430 571711693 /nfs/dbraw/zinc/71/16/93/571711693.db2.gz KJUYBWIGABSPSO-SECBINFHSA-N 0 0 191.230 1.512 10 30 ADEERN CCOC[C@H](O)c1ccc(C#N)cc1 122035926 571711744 /nfs/dbraw/zinc/71/17/44/571711744.db2.gz ICXXZFYAZDNDJA-NSHDSACASA-N 0 0 191.230 1.628 10 30 ADEERN C=CCN(CC=C)C(=O)[C@@H](C)S 235256192 571711856 /nfs/dbraw/zinc/71/18/56/571711856.db2.gz OYQANCPUXOGIHJ-MRVPVSSYSA-N 0 0 185.292 1.505 10 30 ADEERN C[C@@H]1CCC[C@](C#N)(OCCCO)C1 235271647 571711865 /nfs/dbraw/zinc/71/18/65/571711865.db2.gz KZNMKBBKNLFCBF-MNOVXSKESA-N 0 0 197.278 1.858 10 30 ADEERN N#CCc1cncc2c1CCOC2 214076214 571711888 /nfs/dbraw/zinc/71/18/88/571711888.db2.gz QVZMNWLOCQTQFK-UHFFFAOYSA-N 0 0 174.203 1.220 10 30 ADEERN C[C@](N)(C#N)CN(CC1CC1)C1CC1 70635947 571712028 /nfs/dbraw/zinc/71/20/28/571712028.db2.gz ZPTAYBQGDCHOQR-NSHDSACASA-N 0 0 193.294 1.102 10 30 ADEERN Cc1cn2c(C)c(CC#N)nc2[nH]1 214078297 571712041 /nfs/dbraw/zinc/71/20/41/571712041.db2.gz AQFWBJCMHUSNBO-UHFFFAOYSA-N 0 0 174.207 1.345 10 30 ADEERN CC[C@H](C#N)NCCCC(C)(C)CO 393389805 571712107 /nfs/dbraw/zinc/71/21/07/571712107.db2.gz HUUJSTSEDSCULY-SNVBAGLBSA-N 0 0 198.310 1.677 10 30 ADEERN N#CC1(c2ccnc(CO)c2)CC1 214076295 571712166 /nfs/dbraw/zinc/71/21/66/571712166.db2.gz HWXHAACZKZEVGH-UHFFFAOYSA-N 0 0 174.203 1.129 10 30 ADEERN C=C(C[NH2+][C@H]1CCC[C@H]1C)C(=O)[O-] 235265453 571712232 /nfs/dbraw/zinc/71/22/32/571712232.db2.gz HNHXGTMLQHAUBA-APPZFPTMSA-N 0 0 183.251 1.405 10 30 ADEERN C[C@@H](C#N)c1cc2c(cn1)OCC2 214076373 571712245 /nfs/dbraw/zinc/71/22/45/571712245.db2.gz ZIUOVFISSVDBGW-ZETCQYMHSA-N 0 0 174.203 1.644 10 30 ADEERN N#CCc1cnc2c(c1)COCC2 214076124 571712359 /nfs/dbraw/zinc/71/23/59/571712359.db2.gz GFGKGNFUHQBYCB-UHFFFAOYSA-N 0 0 174.203 1.220 10 30 ADEERN C[C@@H]1CCCC[C@@]1(C#N)OCCCO 235266371 571712421 /nfs/dbraw/zinc/71/24/21/571712421.db2.gz HEGBXRYPXXKTAS-MNOVXSKESA-N 0 0 197.278 1.858 10 30 ADEERN C[C@@H](S)C(=O)NC(C1CC1)C1CC1 235269493 571712467 /nfs/dbraw/zinc/71/24/67/571712467.db2.gz CMIXCRGCOSTPNQ-ZCFIWIBFSA-N 0 0 199.319 1.610 10 30 ADEERN C(=NOC1CCC1)c1cc[nH]n1 393334935 571712485 /nfs/dbraw/zinc/71/24/85/571712485.db2.gz AEOSDLAJVNXTIF-UHFFFAOYSA-N 0 0 165.196 1.313 10 30 ADEERN CC(C)(C#N)c1cc(C=O)ccn1 214076874 571712520 /nfs/dbraw/zinc/71/25/20/571712520.db2.gz PRVDLCUTKZFKIA-UHFFFAOYSA-N 0 0 174.203 1.695 10 30 ADEERN C#CCN(CC1CC1)C(=O)[C@@H](C)S 235255793 571712743 /nfs/dbraw/zinc/71/27/43/571712743.db2.gz BWZKAEHKQYPUOX-MRVPVSSYSA-N 0 0 197.303 1.177 10 30 ADEERN C=CCOc1ccccc1[C@H](N)C#N 95667545 571712747 /nfs/dbraw/zinc/71/27/47/571712747.db2.gz ZVDKUDKZBXHVOT-SNVBAGLBSA-N 0 0 188.230 1.775 10 30 ADEERN CCOC[C@H](O)c1cccc(C#N)c1 122059396 571712872 /nfs/dbraw/zinc/71/28/72/571712872.db2.gz XEKALRILPAKYBO-NSHDSACASA-N 0 0 191.230 1.628 10 30 ADEERN Cc1[nH]c2nc(CC#N)cn2c1C 214078376 571713077 /nfs/dbraw/zinc/71/30/77/571713077.db2.gz GOGHQLDMENYQNA-UHFFFAOYSA-N 0 0 174.207 1.345 10 30 ADEERN CCCC(C)N=N[C@H](C)COC 393335033 571713110 /nfs/dbraw/zinc/71/31/10/571713110.db2.gz AQHNYUVUZOJFBX-SECBINFHSA-N 0 0 172.272 1.787 10 30 ADEERN CN(C[C@@H]1CCCOC1)C(C)(C)C#N 335187180 571713394 /nfs/dbraw/zinc/71/33/94/571713394.db2.gz JXHIKAWVLTYIIW-JTQLQIEISA-N 0 0 196.294 1.647 10 30 ADEERN C[C@@](N)(C#N)CN(CC1CC1)C1CC1 70635948 571713520 /nfs/dbraw/zinc/71/35/20/571713520.db2.gz ZPTAYBQGDCHOQR-LLVKDONJSA-N 0 0 193.294 1.102 10 30 ADEERN CN(C[C@H]1CCCOC1)C(C)(C)C#N 335187181 571713529 /nfs/dbraw/zinc/71/35/29/571713529.db2.gz JXHIKAWVLTYIIW-SNVBAGLBSA-N 0 0 196.294 1.647 10 30 ADEERN C#CCc1ccccc1O 116613750 571713624 /nfs/dbraw/zinc/71/36/24/571713624.db2.gz ZHDGEEPULWOWON-UHFFFAOYSA-N 0 0 132.162 1.568 10 30 ADEERN CC[C@@H](C#N)NCCCC(C)(C)CO 393389797 571713672 /nfs/dbraw/zinc/71/36/72/571713672.db2.gz HUUJSTSEDSCULY-JTQLQIEISA-N 0 0 198.310 1.677 10 30 ADEERN Cc1cccc(-n2ncnc2CC#N)c1 214099769 571713832 /nfs/dbraw/zinc/71/38/32/571713832.db2.gz UTKTYWTUTJYUBE-UHFFFAOYSA-N 0 0 198.229 1.642 10 30 ADEERN C[C@@H](S)C(=O)N(CC1CC1)C1CC1 235256008 571713853 /nfs/dbraw/zinc/71/38/53/571713853.db2.gz BBDVVIDGBGITTR-SSDOTTSWSA-N 0 0 199.319 1.706 10 30 ADEERN N#Cc1ccccc1N1C[C@@H]2C[C@@H]2C1=O 214097124 571713972 /nfs/dbraw/zinc/71/39/72/571713972.db2.gz BESCZIUQHZCMNP-UWVGGRQHSA-N 0 0 198.225 1.541 10 30 ADEERN CC[C@@H](C#N)[C@H]1CCCS1(=O)=O 214100643 571714028 /nfs/dbraw/zinc/71/40/28/571714028.db2.gz QWNJKFQZYYDTSJ-JGVFFNPUSA-N 0 0 187.264 1.113 10 30 ADEERN CC[C@@H](C=O)CCC#N 116635167 571714149 /nfs/dbraw/zinc/71/41/49/571714149.db2.gz AZTDLROTSCCDMC-SSDOTTSWSA-N 0 0 125.171 1.515 10 30 ADEERN Cc1ccc(-n2ncnc2CC#N)cc1 214099846 571714189 /nfs/dbraw/zinc/71/41/89/571714189.db2.gz RKBQMAVYWQAGOD-UHFFFAOYSA-N 0 0 198.229 1.642 10 30 ADEERN CC(C)(C=O)CCC1(C)OCCO1 116635014 571714196 /nfs/dbraw/zinc/71/41/96/571714196.db2.gz XICAZNDXYMZZCI-UHFFFAOYSA-N 0 0 186.251 1.755 10 30 ADEERN N#CCc1cccc2c1OCOC2 214099231 571714294 /nfs/dbraw/zinc/71/42/94/571714294.db2.gz KWKIMHCLXFYMNF-UHFFFAOYSA-N 0 0 175.187 1.619 10 30 ADEERN COc1cnc(C2(C#N)CC2)nc1 214101106 571714348 /nfs/dbraw/zinc/71/43/48/571714348.db2.gz ABLQGNVMDWSGQQ-UHFFFAOYSA-N 0 0 175.191 1.040 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CCCS1(=O)=O 214100552 571714375 /nfs/dbraw/zinc/71/43/75/571714375.db2.gz QWNJKFQZYYDTSJ-YUMQZZPRSA-N 0 0 187.264 1.113 10 30 ADEERN CC[C@H](C=O)CCC#N 116635164 571714391 /nfs/dbraw/zinc/71/43/91/571714391.db2.gz AZTDLROTSCCDMC-ZETCQYMHSA-N 0 0 125.171 1.515 10 30 ADEERN CC[C@@H](C)N[C@@H](C#N)c1cnn(C)c1 38064422 571714436 /nfs/dbraw/zinc/71/44/36/571714436.db2.gz MKMHMKGUCFOJSF-SCZZXKLOSA-N 0 0 192.266 1.373 10 30 ADEERN C[C@@H](C#N)[C@@H]1CCCCS1(=O)=O 214100319 571714488 /nfs/dbraw/zinc/71/44/88/571714488.db2.gz BFDJXMNCAPGLED-YUMQZZPRSA-N 0 0 187.264 1.113 10 30 ADEERN Cc1cccc2cc(C#N)c(=O)n(C)c12 11728014 571714520 /nfs/dbraw/zinc/71/45/20/571714520.db2.gz SKOADOZTUSLRCZ-UHFFFAOYSA-N 0 0 198.225 1.719 10 30 ADEERN N#Cc1cccc(N2C(=O)C3CC2C3)c1 214097371 571714533 /nfs/dbraw/zinc/71/45/33/571714533.db2.gz QVXSYLZZRBBFCU-UHFFFAOYSA-N 0 0 198.225 1.683 10 30 ADEERN N#Cc1cccc(N2C[C@H]3C[C@H]3C2=O)c1 214096779 571714574 /nfs/dbraw/zinc/71/45/74/571714574.db2.gz SDHZOUGRKKZVMZ-MWLCHTKSSA-N 0 0 198.225 1.541 10 30 ADEERN N#Cc1ccc(N2C(=O)C3CC2C3)cc1 214097457 571714576 /nfs/dbraw/zinc/71/45/76/571714576.db2.gz VJENAPWRMPQPIW-UHFFFAOYSA-N 0 0 198.225 1.683 10 30 ADEERN CCc1ccc(-n2ccnn2)c(C#N)c1 214098716 571714586 /nfs/dbraw/zinc/71/45/86/571714586.db2.gz ZJESNMOWVOMQNX-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN N#Cc1ccc(N2C[C@@H]3C[C@@H]3C2=O)cc1 214096873 571714644 /nfs/dbraw/zinc/71/46/44/571714644.db2.gz OPCCZEHNXIWNSW-ONGXEEELSA-N 0 0 198.225 1.541 10 30 ADEERN CC[C@H](C)N[C@@H](C#N)c1cnn(C)c1 38064423 571714663 /nfs/dbraw/zinc/71/46/63/571714663.db2.gz MKMHMKGUCFOJSF-WPRPVWTQSA-N 0 0 192.266 1.373 10 30 ADEERN CCc1ccc(-n2cnnc2)c(C#N)c1 214099159 571714688 /nfs/dbraw/zinc/71/46/88/571714688.db2.gz TZJNFWJDHVSVTH-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN C[C@@H](C#N)[C@H]1CCCCS1(=O)=O 214100433 571714744 /nfs/dbraw/zinc/71/47/44/571714744.db2.gz BFDJXMNCAPGLED-JGVFFNPUSA-N 0 0 187.264 1.113 10 30 ADEERN CCc1ccc2c(C#N)c[nH]c(=O)c2c1 214095545 571714800 /nfs/dbraw/zinc/71/48/00/571714800.db2.gz ZQBRABAPZPJDOD-UHFFFAOYSA-N 0 0 198.225 1.962 10 30 ADEERN N#CCc1c(O)ccc2c1COC2 214099101 571714844 /nfs/dbraw/zinc/71/48/44/571714844.db2.gz UUVCJBNMWOVJFH-UHFFFAOYSA-N 0 0 175.187 1.488 10 30 ADEERN N#Cc1ccccc1N1C(=O)C2CC1C2 214097540 571714860 /nfs/dbraw/zinc/71/48/60/571714860.db2.gz LMFDYBGQYXDUAK-UHFFFAOYSA-N 0 0 198.225 1.683 10 30 ADEERN CC[C@H](C)n1ccc(CCC=O)n1 84843999 571715071 /nfs/dbraw/zinc/71/50/71/571715071.db2.gz XAGOZTWRZXGVCM-VIFPVBQESA-N 0 0 180.251 1.986 10 30 ADEERN N#Cc1cn(C2CC2)c2ncc(N)cc12 214099303 571715119 /nfs/dbraw/zinc/71/51/19/571715119.db2.gz BFNFHQVNKKAUMI-UHFFFAOYSA-N 0 0 198.229 1.825 10 30 ADEERN N#CCc1cc2c(cc1O)COC2 214099027 571715132 /nfs/dbraw/zinc/71/51/32/571715132.db2.gz KVKYYDBYXXJDKB-UHFFFAOYSA-N 0 0 175.187 1.488 10 30 ADEERN C#CCOC(F)(F)F 116649490 571715145 /nfs/dbraw/zinc/71/51/45/571715145.db2.gz DDZYWOCRNOXRDK-UHFFFAOYSA-N 0 0 124.061 1.156 10 30 ADEERN Cc1ccc(-n2nncc2CC#N)cc1 214099608 571715180 /nfs/dbraw/zinc/71/51/80/571715180.db2.gz PNWZVHREHXDRLP-UHFFFAOYSA-N 0 0 198.229 1.642 10 30 ADEERN N#Cc1cc(C2(O)CC2)ccc1O 214100057 571715191 /nfs/dbraw/zinc/71/51/91/571715191.db2.gz NJRGFXUFZOVBDB-UHFFFAOYSA-N 0 0 175.187 1.245 10 30 ADEERN N#CCc1cccc2c1COCO2 214099165 571715953 /nfs/dbraw/zinc/71/59/53/571715953.db2.gz QWNREUQPVAGPIY-UHFFFAOYSA-N 0 0 175.187 1.619 10 30 ADEERN N#Cc1cccc(N2C[C@@H]3C[C@@H]3C2=O)c1 214096622 571715305 /nfs/dbraw/zinc/71/53/05/571715305.db2.gz SDHZOUGRKKZVMZ-ONGXEEELSA-N 0 0 198.225 1.541 10 30 ADEERN CCc1cccc(-n2ccnn2)c1C#N 214098553 571715356 /nfs/dbraw/zinc/71/53/56/571715356.db2.gz GAWONPOYSTVTGB-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN CCc1cccc(-n2cnnc2)c1C#N 214098950 571715374 /nfs/dbraw/zinc/71/53/74/571715374.db2.gz QVFUXHOIQHPFDE-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN N#Cc1ccccc1N1C[C@H]2C[C@H]2C1=O 214097295 571715400 /nfs/dbraw/zinc/71/54/00/571715400.db2.gz BESCZIUQHZCMNP-NXEZZACHSA-N 0 0 198.225 1.541 10 30 ADEERN Cc1cccc(-n2nncc2CC#N)c1 214099535 571715459 /nfs/dbraw/zinc/71/54/59/571715459.db2.gz DOLPZBZMLRIXER-UHFFFAOYSA-N 0 0 198.229 1.642 10 30 ADEERN N#Cc1ccc(N2C[C@H]3C[C@H]3C2=O)cc1 214097046 571715485 /nfs/dbraw/zinc/71/54/85/571715485.db2.gz OPCCZEHNXIWNSW-MWLCHTKSSA-N 0 0 198.225 1.541 10 30 ADEERN CCc1cc(C#N)ccc1-n1ccnn1 214098858 571715490 /nfs/dbraw/zinc/71/54/90/571715490.db2.gz JCBALZYDNKUWLG-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN C[C@@H](S)C(=O)NCCC1CCC1 235273394 571715500 /nfs/dbraw/zinc/71/55/00/571715500.db2.gz MAABLUVSWPQWFQ-SSDOTTSWSA-N 0 0 187.308 1.611 10 30 ADEERN CCc1cccc(C#N)c1-n1cnnc1 214099018 571715710 /nfs/dbraw/zinc/71/57/10/571715710.db2.gz VXWAJKCATLLBFR-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN CC[C@@H](C)n1ccc(CCC=O)n1 84843996 571715728 /nfs/dbraw/zinc/71/57/28/571715728.db2.gz XAGOZTWRZXGVCM-SECBINFHSA-N 0 0 180.251 1.986 10 30 ADEERN CCc1ccc(C#N)c(-n2ccnn2)c1 214098635 571715860 /nfs/dbraw/zinc/71/58/60/571715860.db2.gz BMBOBPWFTMVQNI-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN CCc1ccc(C#N)c(-n2cnnc2)c1 214099096 571715901 /nfs/dbraw/zinc/71/59/01/571715901.db2.gz RJBHQKITIFHWLI-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN CCCN(C)C(=O)[C@@H](S)CC 393391807 571716174 /nfs/dbraw/zinc/71/61/74/571716174.db2.gz SLTRBYHLBZJYHN-ZETCQYMHSA-N 0 0 175.297 1.563 10 30 ADEERN C[C@@H](S)C(=O)NCC1(C2CC2)CC1 235272728 571716382 /nfs/dbraw/zinc/71/63/82/571716382.db2.gz CCZIDVDACOWJBI-SSDOTTSWSA-N 0 0 199.319 1.611 10 30 ADEERN C[C@@H](S)C(=O)NCCc1ccco1 235276897 571716402 /nfs/dbraw/zinc/71/64/02/571716402.db2.gz BKCKZEFWZNLIHY-SSDOTTSWSA-N 0 0 199.275 1.257 10 30 ADEERN CC(C)O[C@@H]1CCN([C@H](C)C#N)C1 335368740 571716577 /nfs/dbraw/zinc/71/65/77/571716577.db2.gz 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/nfs/dbraw/zinc/71/70/89/571717089.db2.gz NISSXPCIRPUPGL-QMMMGPOBSA-N 0 0 175.235 1.846 10 30 ADEERN C=C(C[NH2+][C@H]1CC[C@@H](C)C1)C(=O)[O-] 235277170 571717182 /nfs/dbraw/zinc/71/71/82/571717182.db2.gz AENZBDKDYZURBA-APPZFPTMSA-N 0 0 183.251 1.405 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)(NCCOC)C1 70644774 571717227 /nfs/dbraw/zinc/71/72/27/571717227.db2.gz FWFOACAINJPESM-GHMZBOCLSA-N 0 0 196.294 1.695 10 30 ADEERN C[C@@H]1CCn2c(CC#N)cnc2C1 214112721 571717277 /nfs/dbraw/zinc/71/72/77/571717277.db2.gz QIWCFXZBBSUYHP-MRVPVSSYSA-N 0 0 175.235 1.531 10 30 ADEERN CC[C@H](C#N)[C@H]1CC(=O)N(C2CC2)C1 214131537 571719979 /nfs/dbraw/zinc/71/99/79/571719979.db2.gz JWYPMSVALZHYLL-BDAKNGLRSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@@H]1CC[C@@](C#N)(NCCCO)C1 70644802 571717488 /nfs/dbraw/zinc/71/74/88/571717488.db2.gz XALQYVQJHXFBAW-NXEZZACHSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@@H]1CC[C@](C#N)(NCCCO)C1 70644804 571717514 /nfs/dbraw/zinc/71/75/14/571717514.db2.gz XALQYVQJHXFBAW-ZJUUUORDSA-N 0 0 182.267 1.041 10 30 ADEERN CC[C@H]1CC[C@@](C#N)(NCCOC)C1 70644775 571717689 /nfs/dbraw/zinc/71/76/89/571717689.db2.gz FWFOACAINJPESM-WDEREUQCSA-N 0 0 196.294 1.695 10 30 ADEERN CC(C)C[C@@H](C)[C@H](C#N)NCCO 301000511 571717698 /nfs/dbraw/zinc/71/76/98/571717698.db2.gz WZNLCOINMUYICI-ZJUUUORDSA-N 0 0 184.283 1.143 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)(NCCCO)C1 70644798 571717712 /nfs/dbraw/zinc/71/77/12/571717712.db2.gz UNHJBXIAIAUSHQ-GHMZBOCLSA-N 0 0 196.294 1.431 10 30 ADEERN C[C@H]1CCn2c(CC#N)cnc2C1 214112780 571717740 /nfs/dbraw/zinc/71/77/40/571717740.db2.gz QIWCFXZBBSUYHP-QMMMGPOBSA-N 0 0 175.235 1.531 10 30 ADEERN C=CCn1cc(C(C)(C)C#N)cn1 214114096 571717796 /nfs/dbraw/zinc/71/77/96/571717796.db2.gz YKYIWHNBTWLYDK-UHFFFAOYSA-N 0 0 175.235 1.870 10 30 ADEERN CC[C@@H]1CC[C@](C#N)(NCCCO)C1 70644800 571717981 /nfs/dbraw/zinc/71/79/81/571717981.db2.gz UNHJBXIAIAUSHQ-MNOVXSKESA-N 0 0 196.294 1.431 10 30 ADEERN CN1CCCn2cc(CC#N)cc21 214113507 571718021 /nfs/dbraw/zinc/71/80/21/571718021.db2.gz CNXDNYSXHXFUGU-UHFFFAOYSA-N 0 0 175.235 1.394 10 30 ADEERN C[C@@H](C#N)c1ccc(CCO)cc1 214109300 571718067 /nfs/dbraw/zinc/71/80/67/571718067.db2.gz QPQPMBIDZSTTAS-VIFPVBQESA-N 0 0 175.231 1.848 10 30 ADEERN CC[C@H]1CC[C@](C#N)(NCCO)C1 70644793 571718070 /nfs/dbraw/zinc/71/80/70/571718070.db2.gz QGXFPTZVOKLYHB-UWVGGRQHSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@@H]1CCC[C@]1(C#N)OCCCO 235275670 571718118 /nfs/dbraw/zinc/71/81/18/571718118.db2.gz YQQWCWSGEUYRIO-NXEZZACHSA-N 0 0 183.251 1.468 10 30 ADEERN C[C@H]1CC[C@@](C#N)(NCCCO)C1 70644803 571718181 /nfs/dbraw/zinc/71/81/81/571718181.db2.gz XALQYVQJHXFBAW-VHSXEESVSA-N 0 0 182.267 1.041 10 30 ADEERN CCn1nccc1C1(C#N)CCC1 214113758 571718200 /nfs/dbraw/zinc/71/82/00/571718200.db2.gz OLIPCIZYLUMBPD-UHFFFAOYSA-N 0 0 175.235 1.848 10 30 ADEERN CC(C)(C)C#CC[NH2+]C1(C(=O)[O-])CC1 300720762 571718202 /nfs/dbraw/zinc/71/82/02/571718202.db2.gz BLVRUVAFDGWFAI-UHFFFAOYSA-N 0 0 195.262 1.243 10 30 ADEERN COCCN[C@@]1(C#N)CC[C@@H](C)C1 70644780 571718235 /nfs/dbraw/zinc/71/82/35/571718235.db2.gz LBEYERCMZXSVMT-ZJUUUORDSA-N 0 0 182.267 1.305 10 30 ADEERN Cc1nc2n(c1CC#N)CCCC2 214112365 571718237 /nfs/dbraw/zinc/71/82/37/571718237.db2.gz AZFVMQQODNFDRS-UHFFFAOYSA-N 0 0 175.235 1.594 10 30 ADEERN C[C@@H](C#N)c1ccnn1CC1CC1 214114184 571718263 /nfs/dbraw/zinc/71/82/63/571718263.db2.gz BFNIKXLGXBUFMS-QMMMGPOBSA-N 0 0 175.235 1.920 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)(NCCO)C1 70644790 571718289 /nfs/dbraw/zinc/71/82/89/571718289.db2.gz QGXFPTZVOKLYHB-NXEZZACHSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@H](CNC(=O)[C@@H](C)S)C1CC1 235277675 571718326 /nfs/dbraw/zinc/71/83/26/571718326.db2.gz KKZCOULORWZASL-RNFRBKRXSA-N 0 0 187.308 1.467 10 30 ADEERN C[C@@H](S)C(=O)NCCC(C)(C)C 235273168 571718368 /nfs/dbraw/zinc/71/83/68/571718368.db2.gz LWMVTVXFCHFIMM-SSDOTTSWSA-N 0 0 189.324 1.857 10 30 ADEERN C=C(C[NH2+][C@@H]1CC[C@@H](C)[C@@H]1C)C(=O)[O-] 235274149 571718394 /nfs/dbraw/zinc/71/83/94/571718394.db2.gz ZYZBXZRNZMYCRX-FKTZTGRPSA-N 0 0 197.278 1.651 10 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0 0 175.235 1.846 10 30 ADEERN C[C@H](C#N)c1ccnn1CC1CC1 214114240 571718702 /nfs/dbraw/zinc/71/87/02/571718702.db2.gz BFNIKXLGXBUFMS-MRVPVSSYSA-N 0 0 175.235 1.920 10 30 ADEERN CC[C@H]1CC[C@@](C#N)(NCCO)C1 70644791 571718810 /nfs/dbraw/zinc/71/88/10/571718810.db2.gz QGXFPTZVOKLYHB-VHSXEESVSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@@H]1CCC[C@@H](C[NH2+]C/C(N)=N/O)C1 235269946 571718820 /nfs/dbraw/zinc/71/88/20/571718820.db2.gz KYGJAVPTGXPJAG-RKDXNWHRSA-N 0 0 199.298 1.149 10 30 ADEERN CC(C)(C)c1ncc(CC#N)cn1 214113588 571718836 /nfs/dbraw/zinc/71/88/36/571718836.db2.gz RNFVORJSUTUUIZ-UHFFFAOYSA-N 0 0 175.235 1.840 10 30 ADEERN CC[C@@H]1CC[C@](C#N)(NCCO)C1 70644792 571718844 /nfs/dbraw/zinc/71/88/44/571718844.db2.gz QGXFPTZVOKLYHB-ZJUUUORDSA-N 0 0 182.267 1.041 10 30 ADEERN N#CCc1nsc2cnccc12 214106666 571718901 /nfs/dbraw/zinc/71/89/01/571718901.db2.gz KZPJMRUFZJWWNX-UHFFFAOYSA-N 0 0 175.216 1.757 10 30 ADEERN CC[C@H]1CC[C@@](C#N)(NCCCO)C1 70644799 571718911 /nfs/dbraw/zinc/71/89/11/571718911.db2.gz UNHJBXIAIAUSHQ-WDEREUQCSA-N 0 0 196.294 1.431 10 30 ADEERN Cc1cnn(-c2nc(C)ccc2C#N)c1 43399968 571718941 /nfs/dbraw/zinc/71/89/41/571718941.db2.gz AXZMJSMMVOWSFB-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN C[C@H]1CC[C@](C#N)(NCCCO)C1 70644805 571718989 /nfs/dbraw/zinc/71/89/89/571718989.db2.gz XALQYVQJHXFBAW-UWVGGRQHSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@@H](S)C(=O)NCCCC1CC1 235273767 571719006 /nfs/dbraw/zinc/71/90/06/571719006.db2.gz MXHCZBZQYISXPP-SSDOTTSWSA-N 0 0 187.308 1.611 10 30 ADEERN N#CCc1ccnn1-c1ccccc1O 214152624 571722246 /nfs/dbraw/zinc/72/22/46/571722246.db2.gz LHWFKKZVRMQHQD-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN C#C[C@@](C)(O)c1ccc(C)s1 116668581 571719215 /nfs/dbraw/zinc/71/92/15/571719215.db2.gz WGMXPSKJTBESGH-SECBINFHSA-N 0 0 166.245 1.897 10 30 ADEERN CN1CC[C@@H]([C@H](C#N)C2CCC2)C1=O 214130071 571719225 /nfs/dbraw/zinc/71/92/25/571719225.db2.gz GLHJZMBYIKCQRI-VHSXEESVSA-N 0 0 192.262 1.405 10 30 ADEERN CC(C)C[C@H](C)[C@H](C#N)NCCO 301000509 571719323 /nfs/dbraw/zinc/71/93/23/571719323.db2.gz WZNLCOINMUYICI-UWVGGRQHSA-N 0 0 184.283 1.143 10 30 ADEERN CCc1nn[nH]c1C1(C#N)CCC1 214135331 571719377 /nfs/dbraw/zinc/71/93/77/571719377.db2.gz FAMVYKSPPRNWEW-UHFFFAOYSA-N 0 0 176.223 1.312 10 30 ADEERN CC(=O)N1CC[C@@H]1[C@H](C#N)C1CCC1 214131978 571719382 /nfs/dbraw/zinc/71/93/82/571719382.db2.gz LNEBDKAXKSKZPC-GHMZBOCLSA-N 0 0 192.262 1.547 10 30 ADEERN CC(=O)N1CCC[C@H]1[C@H](C#N)C1CC1 214131776 571719391 /nfs/dbraw/zinc/71/93/91/571719391.db2.gz RFRPAMYVBSDXQM-MNOVXSKESA-N 0 0 192.262 1.547 10 30 ADEERN CC(=O)N1CC[C@H]([C@@H](C#N)C2CC2)C1 214132113 571719407 /nfs/dbraw/zinc/71/94/07/571719407.db2.gz JOZXLLATSXCIRI-QWRGUYRKSA-N 0 0 192.262 1.405 10 30 ADEERN C#C[C@](C)(O)c1ccc(C)s1 116668580 571719421 /nfs/dbraw/zinc/71/94/21/571719421.db2.gz WGMXPSKJTBESGH-VIFPVBQESA-N 0 0 166.245 1.897 10 30 ADEERN CN1CC[C@H]([C@H](C#N)C2CCC2)C1=O 214130012 571719430 /nfs/dbraw/zinc/71/94/30/571719430.db2.gz 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214130016 571719479 /nfs/dbraw/zinc/71/94/79/571719479.db2.gz CRUXZOBJERCRRD-UHFFFAOYSA-N 0 0 176.219 1.155 10 30 ADEERN CC(=O)N1CCC[C@@H]1[C@H](C#N)C(C)C 214147240 571723185 /nfs/dbraw/zinc/72/31/85/571723185.db2.gz NKJNAIMLXLDFOL-GHMZBOCLSA-N 0 0 194.278 1.793 10 30 ADEERN CC(=O)N1CC[C@@H]([C@H](C#N)C2CC2)C1 214132290 571719513 /nfs/dbraw/zinc/71/95/13/571719513.db2.gz JOZXLLATSXCIRI-GHMZBOCLSA-N 0 0 192.262 1.405 10 30 ADEERN CC(=O)N1CCC[C@H]1[C@@H](C#N)C1CC1 214131668 571719518 /nfs/dbraw/zinc/71/95/18/571719518.db2.gz RFRPAMYVBSDXQM-QWRGUYRKSA-N 0 0 192.262 1.547 10 30 ADEERN N#C[C@@H](C1CCC1)[C@H]1CCCNC1=O 214130326 571719527 /nfs/dbraw/zinc/71/95/27/571719527.db2.gz XUWVRLWPBCRQMW-ZJUUUORDSA-N 0 0 192.262 1.452 10 30 ADEERN CN1C(=O)CC[C@H]1[C@@H](C#N)C1CCC1 214129400 571719607 /nfs/dbraw/zinc/71/96/07/571719607.db2.gz NNDCKDOQCWDEFZ-UWVGGRQHSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@H](C[NH3+])c1ccc(O)c(C#N)c1 214130155 571719613 /nfs/dbraw/zinc/71/96/13/571719613.db2.gz SZJGQEFDWPYCCJ-SSDOTTSWSA-N 0 0 176.219 1.326 10 30 ADEERN CC[C@H](C#N)[C@H]1CCCN(C(C)=O)C1 214147934 571723671 /nfs/dbraw/zinc/72/36/71/571723671.db2.gz VSVNTHMHSHJNSG-MNOVXSKESA-N 0 0 194.278 1.795 10 30 ADEERN CN1CCC[C@@H]([C@@H](C#N)C2CC2)C1=O 214130472 571719686 /nfs/dbraw/zinc/71/96/86/571719686.db2.gz HJISNBUGOCFTFC-UWVGGRQHSA-N 0 0 192.262 1.405 10 30 ADEERN N#C[C@@H](C1CCCC1)[C@H]1CNC(=O)C1 214130715 571719723 /nfs/dbraw/zinc/71/97/23/571719723.db2.gz NXIGYXLGWVZPTL-ZJUUUORDSA-N 0 0 192.262 1.452 10 30 ADEERN C#C[C@](C)(O)c1ccco1 116667995 571719725 /nfs/dbraw/zinc/71/97/25/571719725.db2.gz JEDMXAAXFSUOQN-QMMMGPOBSA-N 0 0 136.150 1.120 10 30 ADEERN CN1C(=O)CC[C@@H]1[C@@H](C#N)C1CCC1 214129457 571719748 /nfs/dbraw/zinc/71/97/48/571719748.db2.gz NNDCKDOQCWDEFZ-VHSXEESVSA-N 0 0 192.262 1.547 10 30 ADEERN C#C[C@@](C)(O)c1ccco1 116667992 571719764 /nfs/dbraw/zinc/71/97/64/571719764.db2.gz JEDMXAAXFSUOQN-MRVPVSSYSA-N 0 0 136.150 1.120 10 30 ADEERN COc1ccc(C)nc1CCC#N 214129861 571719767 /nfs/dbraw/zinc/71/97/67/571719767.db2.gz ZTIATPZOXPCGBQ-UHFFFAOYSA-N 0 0 176.219 1.855 10 30 ADEERN CCN1C[C@H]([C@H](C#N)C(C)C)CC1=O 214145458 571722257 /nfs/dbraw/zinc/72/22/57/571722257.db2.gz AJBHKYXYVLWIAK-NXEZZACHSA-N 0 0 194.278 1.651 10 30 ADEERN CC(=O)N1CCC[C@H]1[C@@H](C#N)C(C)C 214147183 571722259 /nfs/dbraw/zinc/72/22/59/571722259.db2.gz NKJNAIMLXLDFOL-QWRGUYRKSA-N 0 0 194.278 1.793 10 30 ADEERN N#C[C@H](C1CCCC1)[C@H]1CCC(=O)N1 214129253 571719824 /nfs/dbraw/zinc/71/98/24/571719824.db2.gz AFFJWBSVZMETEE-NXEZZACHSA-N 0 0 192.262 1.595 10 30 ADEERN COc1cc(C)[nH+]c(C)c1CC#N 214129306 571719825 /nfs/dbraw/zinc/71/98/25/571719825.db2.gz BBNGJJYMXSQWLF-UHFFFAOYSA-N 0 0 176.219 1.773 10 30 ADEERN N#CCc1ccnn1-c1cccc(O)c1 214152703 571722261 /nfs/dbraw/zinc/72/22/61/571722261.db2.gz MSWKHTVPFAPTHP-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN N#C[C@H](C1CCCC1)[C@H]1CCNC1=O 214129772 571719885 /nfs/dbraw/zinc/71/98/85/571719885.db2.gz RDZSGEXRUMAOHF-NXEZZACHSA-N 0 0 192.262 1.452 10 30 ADEERN N#C[C@H](C1CCCC1)[C@@H]1CCC(=O)N1 214129139 571719930 /nfs/dbraw/zinc/71/99/30/571719930.db2.gz AFFJWBSVZMETEE-ZJUUUORDSA-N 0 0 192.262 1.595 10 30 ADEERN CC(=O)N1CC([C@@H](C#N)C2CCC2)C1 214132398 571719963 /nfs/dbraw/zinc/71/99/63/571719963.db2.gz CYHFRSXCRIIHMN-NSHDSACASA-N 0 0 192.262 1.405 10 30 ADEERN C#CC(=O)COc1ccc(F)cc1 116684269 571719975 /nfs/dbraw/zinc/71/99/75/571719975.db2.gz ARUJVOKREAIMBP-UHFFFAOYSA-N 0 0 178.162 1.407 10 30 ADEERN CCc1ncnc(CC#N)c1OC 214149189 571722264 /nfs/dbraw/zinc/72/22/64/571722264.db2.gz HFOUWUCRCBXNOD-UHFFFAOYSA-N 0 0 177.207 1.114 10 30 ADEERN CC(=O)N1CCC[C@@H]1[C@H](C#N)C1CC1 214131724 571720025 /nfs/dbraw/zinc/72/00/25/571720025.db2.gz RFRPAMYVBSDXQM-GHMZBOCLSA-N 0 0 192.262 1.547 10 30 ADEERN N#CCc1cncn1-c1ccc(O)cc1 214152544 571722266 /nfs/dbraw/zinc/72/22/66/571722266.db2.gz DKWOOWCBSXUNLC-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN CC[C@H](C#N)[C@@H]1CC(=O)N(C2CC2)C1 214131436 571720106 /nfs/dbraw/zinc/72/01/06/571720106.db2.gz JWYPMSVALZHYLL-RKDXNWHRSA-N 0 0 192.262 1.547 10 30 ADEERN CC(=O)N1CC[C@@H]1[C@@H](C#N)C1CCC1 214131857 571720160 /nfs/dbraw/zinc/72/01/60/571720160.db2.gz LNEBDKAXKSKZPC-WDEREUQCSA-N 0 0 192.262 1.547 10 30 ADEERN N#C[C@H](C1CCC1)[C@@H]1CCCNC1=O 214130159 571720187 /nfs/dbraw/zinc/72/01/87/571720187.db2.gz XUWVRLWPBCRQMW-VHSXEESVSA-N 0 0 192.262 1.452 10 30 ADEERN CC(C)c1ncc(N)c(CC#N)n1 214134739 571720202 /nfs/dbraw/zinc/72/02/02/571720202.db2.gz BAKFDHJPZXYOFF-UHFFFAOYSA-N 0 0 176.223 1.248 10 30 ADEERN C[C@@H]1CC[C@](C#N)(OCCCO)C1 235284651 571720264 /nfs/dbraw/zinc/72/02/64/571720264.db2.gz KQVZAOXEVWXHLQ-ZJUUUORDSA-N 0 0 183.251 1.468 10 30 ADEERN N#C[C@H](C1CCCC1)[C@@H]1CNC(=O)C1 214130775 571720234 /nfs/dbraw/zinc/72/02/34/571720234.db2.gz NXIGYXLGWVZPTL-VHSXEESVSA-N 0 0 192.262 1.452 10 30 ADEERN CN1C[C@H]([C@@H](C#N)C2CCC2)CC1=O 214130919 571720257 /nfs/dbraw/zinc/72/02/57/571720257.db2.gz LHUQWUSIOIXRBD-ZJUUUORDSA-N 0 0 192.262 1.405 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CC(=O)N(C2CC2)C1 214131383 571720299 /nfs/dbraw/zinc/72/02/99/571720299.db2.gz JWYPMSVALZHYLL-DTWKUNHWSA-N 0 0 192.262 1.547 10 30 ADEERN CCC(C#N)(CC)N1CCC1 687798574 571720387 /nfs/dbraw/zinc/72/03/87/571720387.db2.gz NYKWGWITNNZSKQ-UHFFFAOYSA-N 0 0 152.241 1.774 10 30 ADEERN CN1CCC[C@H]([C@H](C#N)C2CC2)C1=O 214130528 571720393 /nfs/dbraw/zinc/72/03/93/571720393.db2.gz HJISNBUGOCFTFC-NXEZZACHSA-N 0 0 192.262 1.405 10 30 ADEERN N#C[C@H](C1CCCC1)[C@H]1CNC(=O)C1 214130661 571720419 /nfs/dbraw/zinc/72/04/19/571720419.db2.gz NXIGYXLGWVZPTL-NXEZZACHSA-N 0 0 192.262 1.452 10 30 ADEERN CCN1C[C@@H]([C@H](C#N)C2CC2)CC1=O 214131303 571720441 /nfs/dbraw/zinc/72/04/41/571720441.db2.gz SLCNEVLXPAPYTR-VHSXEESVSA-N 0 0 192.262 1.405 10 30 ADEERN N#C[C@@H](C1CCCC1)[C@@H]1CCNC1=O 214129715 571720467 /nfs/dbraw/zinc/72/04/67/571720467.db2.gz RDZSGEXRUMAOHF-UWVGGRQHSA-N 0 0 192.262 1.452 10 30 ADEERN CCN1C[C@@H]([C@@H](C#N)C2CC2)CC1=O 214131191 571720506 /nfs/dbraw/zinc/72/05/06/571720506.db2.gz SLCNEVLXPAPYTR-UWVGGRQHSA-N 0 0 192.262 1.405 10 30 ADEERN COC(=O)C[C@@H](C)n1cccc1C#N 160424655 571720574 /nfs/dbraw/zinc/72/05/74/571720574.db2.gz XYQDLFPXPMYQAL-MRVPVSSYSA-N 0 0 192.218 1.484 10 30 ADEERN C#Cc1cc(O)cc(C=O)c1 116688943 571720601 /nfs/dbraw/zinc/72/06/01/571720601.db2.gz PKGBFIKVKOITDL-UHFFFAOYSA-N 0 0 146.145 1.186 10 30 ADEERN CC(C)c1ncc(CC#N)c(N)n1 214134820 571720610 /nfs/dbraw/zinc/72/06/10/571720610.db2.gz IWMDDLPLQLPLCH-UHFFFAOYSA-N 0 0 176.223 1.248 10 30 ADEERN N#C[C@@H](C1CCCC1)[C@H]1CCC(=O)N1 214129313 571720632 /nfs/dbraw/zinc/72/06/32/571720632.db2.gz AFFJWBSVZMETEE-VHSXEESVSA-N 0 0 192.262 1.595 10 30 ADEERN N#C[C@@H](C1CCC1)[C@@H]1CCCNC1=O 214130213 571720636 /nfs/dbraw/zinc/72/06/36/571720636.db2.gz XUWVRLWPBCRQMW-UWVGGRQHSA-N 0 0 192.262 1.452 10 30 ADEERN N#C[C@@H](C1CCCC1)[C@@H]1CCC(=O)N1 214129198 571720709 /nfs/dbraw/zinc/72/07/09/571720709.db2.gz AFFJWBSVZMETEE-UWVGGRQHSA-N 0 0 192.262 1.595 10 30 ADEERN CCn1cc(C2(C#N)CCC2)nn1 214135498 571722270 /nfs/dbraw/zinc/72/22/70/571722270.db2.gz AQFBMGNOJIAEMD-UHFFFAOYSA-N 0 0 176.223 1.243 10 30 ADEERN CC(=O)N1CCCC[C@@H]([C@@H](C)C#N)C1 214146358 571722271 /nfs/dbraw/zinc/72/22/71/571722271.db2.gz GEJJRQCEUFRVNK-GXSJLCMTSA-N 0 0 194.278 1.795 10 30 ADEERN CC(=O)N1CC[C@H]([C@H](C#N)C2CC2)C1 214132228 571720827 /nfs/dbraw/zinc/72/08/27/571720827.db2.gz JOZXLLATSXCIRI-WDEREUQCSA-N 0 0 192.262 1.405 10 30 ADEERN CC(=O)N1CC[C@@H]([C@@H](C#N)C2CC2)C1 214132168 571720960 /nfs/dbraw/zinc/72/09/60/571720960.db2.gz JOZXLLATSXCIRI-MNOVXSKESA-N 0 0 192.262 1.405 10 30 ADEERN CC(=O)N1CC[C@H]1[C@@H](C#N)C1CCC1 214131916 571720976 /nfs/dbraw/zinc/72/09/76/571720976.db2.gz LNEBDKAXKSKZPC-QWRGUYRKSA-N 0 0 192.262 1.547 10 30 ADEERN N#CCc1cc2n(c1)CCCCO2 214129391 571721003 /nfs/dbraw/zinc/72/10/03/571721003.db2.gz RQKMDIKAZYYUOY-UHFFFAOYSA-N 0 0 176.219 1.727 10 30 ADEERN CC(=O)N1CC[C@@H]([C@H](C#N)C(C)C)C1 214148021 571722281 /nfs/dbraw/zinc/72/22/81/571722281.db2.gz VCMSAZUMAWHTRU-GHMZBOCLSA-N 0 0 194.278 1.651 10 30 ADEERN N#C[C@@H](C1CCCC1)[C@@H]1CNC(=O)C1 214130836 571721074 /nfs/dbraw/zinc/72/10/74/571721074.db2.gz NXIGYXLGWVZPTL-UWVGGRQHSA-N 0 0 192.262 1.452 10 30 ADEERN CN1C[C@@H]([C@@H](C#N)C2CCC2)CC1=O 214130970 571721208 /nfs/dbraw/zinc/72/12/08/571721208.db2.gz LHUQWUSIOIXRBD-UWVGGRQHSA-N 0 0 192.262 1.405 10 30 ADEERN CCc1ncnc(OC)c1CC#N 214149292 571722284 /nfs/dbraw/zinc/72/22/84/571722284.db2.gz HGBMBIYKBJIRNY-UHFFFAOYSA-N 0 0 177.207 1.114 10 30 ADEERN CC(C)(C#N)c1ccnc(CO)c1 214129641 571721244 /nfs/dbraw/zinc/72/12/44/571721244.db2.gz UADPNQCCYIDORX-UHFFFAOYSA-N 0 0 176.219 1.375 10 30 ADEERN CCN1C[C@H]([C@@H](C#N)C2CC2)CC1=O 214131146 571721294 /nfs/dbraw/zinc/72/12/94/571721294.db2.gz SLCNEVLXPAPYTR-ZJUUUORDSA-N 0 0 192.262 1.405 10 30 ADEERN CCOC(=O)CCn1cccc1C#N 160425278 571721317 /nfs/dbraw/zinc/72/13/17/571721317.db2.gz QTPAEUNHJPCQRZ-UHFFFAOYSA-N 0 0 192.218 1.313 10 30 ADEERN CCN1C[C@H]([C@H](C#N)C2CC2)CC1=O 214131244 571721323 /nfs/dbraw/zinc/72/13/23/571721323.db2.gz SLCNEVLXPAPYTR-NXEZZACHSA-N 0 0 192.262 1.405 10 30 ADEERN CN1CCC[C@H]([C@@H](C#N)C2CC2)C1=O 214130411 571721331 /nfs/dbraw/zinc/72/13/31/571721331.db2.gz HJISNBUGOCFTFC-ZJUUUORDSA-N 0 0 192.262 1.405 10 30 ADEERN CC(=O)N1CCC[C@@H]1[C@@H](C#N)C1CC1 214131614 571721393 /nfs/dbraw/zinc/72/13/93/571721393.db2.gz RFRPAMYVBSDXQM-WDEREUQCSA-N 0 0 192.262 1.547 10 30 ADEERN C[NH2+]CCc1ccc(O)c(C#N)c1 214129935 571721343 /nfs/dbraw/zinc/72/13/43/571721343.db2.gz CSORILZWWLOXKG-UHFFFAOYSA-N 0 0 176.219 1.026 10 30 ADEERN N#C[C@H](C1CCCC1)[C@@H]1CCNC1=O 214129657 571721404 /nfs/dbraw/zinc/72/14/04/571721404.db2.gz RDZSGEXRUMAOHF-VHSXEESVSA-N 0 0 192.262 1.452 10 30 ADEERN COC(=O)N1CC[C@H]1[C@@H](C#N)C1CC1 214143248 571722292 /nfs/dbraw/zinc/72/22/92/571722292.db2.gz ISYHITOMPZMWSZ-IUCAKERBSA-N 0 0 194.234 1.377 10 30 ADEERN Cc1cc(CCC#N)c(O)cc1O 214147021 571721733 /nfs/dbraw/zinc/72/17/33/571721733.db2.gz KHNKEYCZXCZQMP-UHFFFAOYSA-N 0 0 177.203 1.862 10 30 ADEERN C[C@@H](C#N)[C@@H]1CC(=O)N(C(C)(C)C)C1 214145602 571721801 /nfs/dbraw/zinc/72/18/01/571721801.db2.gz YAXXJFQARRITNH-DTWKUNHWSA-N 0 0 194.278 1.793 10 30 ADEERN COc1cc(C#N)ccc1-n1ccnc1 214153454 571721807 /nfs/dbraw/zinc/72/18/07/571721807.db2.gz NLMUPXJUFUEEHM-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN N#CCCNCc1cc(Cl)ccn1 168443478 571721846 /nfs/dbraw/zinc/72/18/46/571721846.db2.gz BBDVMBJUCKSXHH-UHFFFAOYSA-N 0 0 195.653 1.738 10 30 ADEERN CC[C@@H](C#N)[C@H]1CCCN(C(C)=O)C1 214147883 571721887 /nfs/dbraw/zinc/72/18/87/571721887.db2.gz VSVNTHMHSHJNSG-QWRGUYRKSA-N 0 0 194.278 1.795 10 30 ADEERN CC(=O)N1CCCCC[C@H]1[C@H](C)C#N 214146660 571721903 /nfs/dbraw/zinc/72/19/03/571721903.db2.gz SRTDTUBEJLMICA-KOLCDFICSA-N 0 0 194.278 1.937 10 30 ADEERN CCN1C[C@@H]([C@@H](C#N)C(C)C)CC1=O 214145393 571721914 /nfs/dbraw/zinc/72/19/14/571721914.db2.gz AJBHKYXYVLWIAK-UWVGGRQHSA-N 0 0 194.278 1.651 10 30 ADEERN CC(C)[C@H](C#N)[C@@H]1CCCN(C)C1=O 214144520 571721930 /nfs/dbraw/zinc/72/19/30/571721930.db2.gz ZPMKTTQBLBFJFY-UWVGGRQHSA-N 0 0 194.278 1.651 10 30 ADEERN CC[C@H](C#N)[C@H]1CC(=O)N(C(C)C)C1 214145237 571721935 /nfs/dbraw/zinc/72/19/35/571721935.db2.gz AJJKPGJJNWTZIZ-ZJUUUORDSA-N 0 0 194.278 1.793 10 30 ADEERN CC(C)c1nn[nH]c1C1(C#N)CC1 214135579 571721994 /nfs/dbraw/zinc/72/19/94/571721994.db2.gz GUSQQMBANGVTNJ-UHFFFAOYSA-N 0 0 176.223 1.483 10 30 ADEERN COc1cccc2c(N)ncc(C#N)c12 214153042 571722027 /nfs/dbraw/zinc/72/20/27/571722027.db2.gz CKNCELCBEMJVQR-UHFFFAOYSA-N 0 0 199.213 1.697 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CCC(=O)N1C(C)C 214143979 571722043 /nfs/dbraw/zinc/72/20/43/571722043.db2.gz OVOWLKMNAJRXRE-UWVGGRQHSA-N 0 0 194.278 1.936 10 30 ADEERN CC(C)N1CCC[C@@H]([C@@H](C)C#N)C1=O 214144780 571722063 /nfs/dbraw/zinc/72/20/63/571722063.db2.gz JSJLKVBDYSZIHG-UWVGGRQHSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@H](C#N)[C@@H]1CC(=O)N(C(C)(C)C)C1 214145659 571722104 /nfs/dbraw/zinc/72/21/04/571722104.db2.gz YAXXJFQARRITNH-RKDXNWHRSA-N 0 0 194.278 1.793 10 30 ADEERN N#CCc1cncn1-c1ccccc1O 214152378 571722114 /nfs/dbraw/zinc/72/21/14/571722114.db2.gz ZUEOHJKAWYADFU-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN C[C@@H]1CC[C@@](C#N)(OCCCO)C1 235285928 571722116 /nfs/dbraw/zinc/72/21/16/571722116.db2.gz KQVZAOXEVWXHLQ-NXEZZACHSA-N 0 0 183.251 1.468 10 30 ADEERN CC[C@H](C#N)[C@@H]1CCCN(C(C)=O)C1 214147826 571722147 /nfs/dbraw/zinc/72/21/47/571722147.db2.gz VSVNTHMHSHJNSG-GHMZBOCLSA-N 0 0 194.278 1.795 10 30 ADEERN CC[C@H](C#N)[C@@H]1CCN(C(C)C)C1=O 214144278 571722152 /nfs/dbraw/zinc/72/21/52/571722152.db2.gz LBOSDFIGGNNOPJ-ZJUUUORDSA-N 0 0 194.278 1.793 10 30 ADEERN CC(=O)N1CCCC[C@H]([C@H](C)C#N)C1 214146527 571722233 /nfs/dbraw/zinc/72/22/33/571722233.db2.gz GEJJRQCEUFRVNK-KOLCDFICSA-N 0 0 194.278 1.795 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CCCCN1C(C)=O 214146854 571722162 /nfs/dbraw/zinc/72/21/62/571722162.db2.gz DFBOFXDRSSXNSE-QWRGUYRKSA-N 0 0 194.278 1.937 10 30 ADEERN N#CCc1cc(O)c2c(c1)OCO2 214141825 571722168 /nfs/dbraw/zinc/72/21/68/571722168.db2.gz RBUXAHCTSICVEI-UHFFFAOYSA-N 0 0 177.159 1.187 10 30 ADEERN CC(C)[C@@H](C#N)[C@H]1CCCN(C)C1=O 214144580 571722171 /nfs/dbraw/zinc/72/21/71/571722171.db2.gz ZPMKTTQBLBFJFY-NXEZZACHSA-N 0 0 194.278 1.651 10 30 ADEERN COc1ccc(CC#N)c(O)c1C 214146587 571722203 /nfs/dbraw/zinc/72/22/03/571722203.db2.gz KUZMKFYNUWGXFU-UHFFFAOYSA-N 0 0 177.203 1.775 10 30 ADEERN COc1ccc2c(N)ncc(C#N)c2c1 214152946 571722206 /nfs/dbraw/zinc/72/22/06/571722206.db2.gz HFVSDRFHVYXWND-UHFFFAOYSA-N 0 0 199.213 1.697 10 30 ADEERN CC(=O)N1CCC[C@@H]([C@H](C)C#N)CC1 214147434 571722217 /nfs/dbraw/zinc/72/22/17/571722217.db2.gz NDBIHLMMIILDKD-MWLCHTKSSA-N 0 0 194.278 1.795 10 30 ADEERN CC(=O)N1CCCCC[C@@H]1[C@H](C)C#N 214146779 571722225 /nfs/dbraw/zinc/72/22/25/571722225.db2.gz SRTDTUBEJLMICA-MWLCHTKSSA-N 0 0 194.278 1.937 10 30 ADEERN C=CC[C@@H](C=C)C=O 116710714 571722227 /nfs/dbraw/zinc/72/22/27/571722227.db2.gz XJCWQXXDUMISPY-SSDOTTSWSA-N 0 0 110.156 1.564 10 30 ADEERN COc1cnc(C(C)(C)C#N)nc1 214150135 571722229 /nfs/dbraw/zinc/72/22/29/571722229.db2.gz WNJWNQUNWGOWGP-UHFFFAOYSA-N 0 0 177.207 1.286 10 30 ADEERN COc1cccc(-n2ccnc2)c1C#N 214153129 571722298 /nfs/dbraw/zinc/72/22/98/571722298.db2.gz SFSBFWMHTNDNPX-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN COc1nc(C)c(C)c(CC#N)n1 214149107 571722306 /nfs/dbraw/zinc/72/23/06/571722306.db2.gz PDKBLNYIWQBJTM-UHFFFAOYSA-N 0 0 177.207 1.168 10 30 ADEERN CC[C@@H](C#N)[C@H]1CCC(=O)N1C(C)C 214144081 571722332 /nfs/dbraw/zinc/72/23/32/571722332.db2.gz OVOWLKMNAJRXRE-VHSXEESVSA-N 0 0 194.278 1.936 10 30 ADEERN COC(=O)C[C@H](C)n1cccc1C#N 160424510 571722339 /nfs/dbraw/zinc/72/23/39/571722339.db2.gz XYQDLFPXPMYQAL-QMMMGPOBSA-N 0 0 192.218 1.484 10 30 ADEERN CCN1C[C@@H]([C@H](C#N)C(C)C)CC1=O 214145520 571722412 /nfs/dbraw/zinc/72/24/12/571722412.db2.gz AJBHKYXYVLWIAK-VHSXEESVSA-N 0 0 194.278 1.651 10 30 ADEERN CC(=O)N1CCC[C@@H]([C@@H](C)C#N)CC1 214147383 571722430 /nfs/dbraw/zinc/72/24/30/571722430.db2.gz NDBIHLMMIILDKD-GXSJLCMTSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@@H](CC1CC1)NC(=O)[C@@H](C)S 235285066 571722455 /nfs/dbraw/zinc/72/24/55/571722455.db2.gz OOWVZMMEGSVUPH-NKWVEPMBSA-N 0 0 187.308 1.610 10 30 ADEERN CC(=O)N1CCC[C@@H]1[C@@H](C#N)C(C)C 214147297 571722486 /nfs/dbraw/zinc/72/24/86/571722486.db2.gz NKJNAIMLXLDFOL-WDEREUQCSA-N 0 0 194.278 1.793 10 30 ADEERN COC(=O)[C@@H](C)Cn1cccc1C#N 160424218 571722493 /nfs/dbraw/zinc/72/24/93/571722493.db2.gz HFFGUXVHRGJTCT-QMMMGPOBSA-N 0 0 192.218 1.169 10 30 ADEERN N#CCc1ccnn1-c1ccc(O)cc1 214152777 571722539 /nfs/dbraw/zinc/72/25/39/571722539.db2.gz IUPINISVMNGDIP-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN COC(=O)N1CC([C@@H](C#N)C2CC2)C1 214143439 571722573 /nfs/dbraw/zinc/72/25/73/571722573.db2.gz HITIMHWYQNNQLL-VIFPVBQESA-N 0 0 194.234 1.234 10 30 ADEERN CCc1cc(CC#N)c(O)cc1O 214147187 571722611 /nfs/dbraw/zinc/72/26/11/571722611.db2.gz RCVPGHGRWJKRMT-UHFFFAOYSA-N 0 0 177.203 1.726 10 30 ADEERN CC(C)CN1C[C@@H]([C@H](C)C#N)CC1=O 214146016 571722672 /nfs/dbraw/zinc/72/26/72/571722672.db2.gz DFWVSCNMQBRKPY-ZJUUUORDSA-N 0 0 194.278 1.651 10 30 ADEERN COc1ccc(C#N)cc1-n1ccnc1 214153375 571722687 /nfs/dbraw/zinc/72/26/87/571722687.db2.gz SELUQFUHPQMASY-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN N#CCc1cncc2c1CSC2 214138903 571722704 /nfs/dbraw/zinc/72/27/04/571722704.db2.gz GNMUHTRJZMWYLZ-UHFFFAOYSA-N 0 0 176.244 1.894 10 30 ADEERN C=C(C(N)=O)[C@@H](C)c1ccccc1 116713160 571722709 /nfs/dbraw/zinc/72/27/09/571722709.db2.gz AKKHIVCCIXQMDX-MRVPVSSYSA-N 0 0 175.231 1.832 10 30 ADEERN CC(=O)N1CCC[C@H]([C@H](C)C#N)CC1 214147549 571722724 /nfs/dbraw/zinc/72/27/24/571722724.db2.gz NDBIHLMMIILDKD-KOLCDFICSA-N 0 0 194.278 1.795 10 30 ADEERN N#CCc1c(O)ccc2c1OCO2 214141659 571722727 /nfs/dbraw/zinc/72/27/27/571722727.db2.gz YTLPTTMXZKFVSK-UHFFFAOYSA-N 0 0 177.159 1.187 10 30 ADEERN CCn1nccc1C(=O)CCC#N 160248816 571722739 /nfs/dbraw/zinc/72/27/39/571722739.db2.gz NXXXMOSGMZYWNQ-UHFFFAOYSA-N 0 0 177.207 1.389 10 30 ADEERN CC(=O)N1CC[C@H]([C@@H](C#N)C(C)C)C1 214148192 571722784 /nfs/dbraw/zinc/72/27/84/571722784.db2.gz VCMSAZUMAWHTRU-QWRGUYRKSA-N 0 0 194.278 1.651 10 30 ADEERN CC(=O)N1CCC[C@H]1[C@H](C#N)C(C)C 214147120 571722797 /nfs/dbraw/zinc/72/27/97/571722797.db2.gz NKJNAIMLXLDFOL-MNOVXSKESA-N 0 0 194.278 1.793 10 30 ADEERN COC(=O)N1CC[C@@H]1[C@H](C#N)C1CC1 214143303 571722849 /nfs/dbraw/zinc/72/28/49/571722849.db2.gz ISYHITOMPZMWSZ-RKDXNWHRSA-N 0 0 194.234 1.377 10 30 ADEERN CC[C@H](C#N)[C@H]1CCCCN1C(C)=O 214147035 571722863 /nfs/dbraw/zinc/72/28/63/571722863.db2.gz DFBOFXDRSSXNSE-GHMZBOCLSA-N 0 0 194.278 1.937 10 30 ADEERN CC(=O)N1CCCCC[C@H]1[C@@H](C)C#N 214146605 571722870 /nfs/dbraw/zinc/72/28/70/571722870.db2.gz SRTDTUBEJLMICA-ONGXEEELSA-N 0 0 194.278 1.937 10 30 ADEERN COC(=O)N1CC[C@H]1[C@H](C#N)C1CC1 214143354 571722875 /nfs/dbraw/zinc/72/28/75/571722875.db2.gz ISYHITOMPZMWSZ-BDAKNGLRSA-N 0 0 194.234 1.377 10 30 ADEERN CC(F)(F)CCn1cc(CC#N)cn1 214150549 571722925 /nfs/dbraw/zinc/72/29/25/571722925.db2.gz LRRNFZULQFLAJU-UHFFFAOYSA-N 0 0 199.204 1.994 10 30 ADEERN CC[C@@H](C#N)[C@H]1CC(=O)N(C(C)C)C1 214145176 571722927 /nfs/dbraw/zinc/72/29/27/571722927.db2.gz AJJKPGJJNWTZIZ-UWVGGRQHSA-N 0 0 194.278 1.793 10 30 ADEERN CCN1C[C@H]([C@@H](C#N)C(C)C)CC1=O 214145321 571722931 /nfs/dbraw/zinc/72/29/31/571722931.db2.gz AJBHKYXYVLWIAK-ZJUUUORDSA-N 0 0 194.278 1.651 10 30 ADEERN CC(F)(F)CCn1nccc1CC#N 214150714 571722949 /nfs/dbraw/zinc/72/29/49/571722949.db2.gz JKANUBOZYHLGIJ-UHFFFAOYSA-N 0 0 199.204 1.994 10 30 ADEERN N#CCc1cc2n(n1)CCCCO2 214149715 571722955 /nfs/dbraw/zinc/72/29/55/571722955.db2.gz LUJCKUHWKDOGAH-UHFFFAOYSA-N 0 0 177.207 1.122 10 30 ADEERN CC[C@H](C#N)[C@H]1CCC(=O)N1C(C)C 214144140 571722968 /nfs/dbraw/zinc/72/29/68/571722968.db2.gz OVOWLKMNAJRXRE-NXEZZACHSA-N 0 0 194.278 1.936 10 30 ADEERN N#CCc1cn2c(n1)OCCCC2 214149625 571723052 /nfs/dbraw/zinc/72/30/52/571723052.db2.gz XPEFIJOVASKOGE-UHFFFAOYSA-N 0 0 177.207 1.122 10 30 ADEERN CC(=O)N1CCCCC[C@@H]1[C@@H](C)C#N 214146723 571723111 /nfs/dbraw/zinc/72/31/11/571723111.db2.gz SRTDTUBEJLMICA-GXSJLCMTSA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CC(=O)N(C(C)C)C1 214145070 571723134 /nfs/dbraw/zinc/72/31/34/571723134.db2.gz AJJKPGJJNWTZIZ-VHSXEESVSA-N 0 0 194.278 1.793 10 30 ADEERN CC(=O)N1CCCC[C@H]([C@@H](C)C#N)C1 214146470 571723137 /nfs/dbraw/zinc/72/31/37/571723137.db2.gz GEJJRQCEUFRVNK-ONGXEEELSA-N 0 0 194.278 1.795 10 30 ADEERN C=CC[C@H](C=C)C=O 116710716 571723165 /nfs/dbraw/zinc/72/31/65/571723165.db2.gz XJCWQXXDUMISPY-ZETCQYMHSA-N 0 0 110.156 1.564 10 30 ADEERN CC(F)(F)CCn1cncc1CC#N 214150636 571723176 /nfs/dbraw/zinc/72/31/76/571723176.db2.gz MTUGXSRLDKTEHK-UHFFFAOYSA-N 0 0 199.204 1.994 10 30 ADEERN CC(=O)N1CC[C@H]([C@H](C#N)C(C)C)C1 214148132 571723211 /nfs/dbraw/zinc/72/32/11/571723211.db2.gz VCMSAZUMAWHTRU-WDEREUQCSA-N 0 0 194.278 1.651 10 30 ADEERN C=CCCC[C@@H](C)NCC(=O)OC 398094151 571723220 /nfs/dbraw/zinc/72/32/20/571723220.db2.gz ZTOZRGMOBVWJQY-SECBINFHSA-N 0 0 185.267 1.494 10 30 ADEERN CC(C)CN1C[C@H]([C@@H](C)C#N)CC1=O 214145852 571723239 /nfs/dbraw/zinc/72/32/39/571723239.db2.gz DFWVSCNMQBRKPY-VHSXEESVSA-N 0 0 194.278 1.651 10 30 ADEERN CC(=O)N1CC[C@@H]([C@@H](C#N)C(C)C)C1 214148080 571723272 /nfs/dbraw/zinc/72/32/72/571723272.db2.gz VCMSAZUMAWHTRU-MNOVXSKESA-N 0 0 194.278 1.651 10 30 ADEERN CC(C)[C@H](C#N)[C@H]1CCCN(C)C1=O 214144639 571723290 /nfs/dbraw/zinc/72/32/90/571723290.db2.gz ZPMKTTQBLBFJFY-ZJUUUORDSA-N 0 0 194.278 1.651 10 30 ADEERN N#CCc1nccn1-c1ccccc1O 214152135 571723293 /nfs/dbraw/zinc/72/32/93/571723293.db2.gz VASBLCCXKCKEQX-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN CCn1nnc(C2(C#N)CC2)c1C 214135660 571723295 /nfs/dbraw/zinc/72/32/95/571723295.db2.gz NBEHYRQGRPOQAD-UHFFFAOYSA-N 0 0 176.223 1.162 10 30 ADEERN N#CCc1cncn1-c1cccc(O)c1 214152460 571723304 /nfs/dbraw/zinc/72/33/04/571723304.db2.gz OQLMGNDIBFCYQN-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN COC(=O)[C@H](C)Cn1cccc1C#N 160424346 571723307 /nfs/dbraw/zinc/72/33/07/571723307.db2.gz HFFGUXVHRGJTCT-MRVPVSSYSA-N 0 0 192.218 1.169 10 30 ADEERN C#Cc1cccnc1C(C)(C)C#N 116706103 571723318 /nfs/dbraw/zinc/72/33/18/571723318.db2.gz FKFFURWXAIDLIE-UHFFFAOYSA-N 0 0 170.215 1.864 10 30 ADEERN CC[C@@H](C#N)[C@@H]1CCN(C(C)C)C1=O 214144222 571723334 /nfs/dbraw/zinc/72/33/34/571723334.db2.gz LBOSDFIGGNNOPJ-UWVGGRQHSA-N 0 0 194.278 1.793 10 30 ADEERN CC(C)CN1C[C@H]([C@H](C)C#N)CC1=O 214145962 571723342 /nfs/dbraw/zinc/72/33/42/571723342.db2.gz DFWVSCNMQBRKPY-NXEZZACHSA-N 0 0 194.278 1.651 10 30 ADEERN CC[C@H](C#N)[C@@H]1CC(=O)N(C(C)C)C1 214145124 571723346 /nfs/dbraw/zinc/72/33/46/571723346.db2.gz AJJKPGJJNWTZIZ-NXEZZACHSA-N 0 0 194.278 1.793 10 30 ADEERN CC[C@H](C#N)C1CCN(C(C)=O)CC1 214147686 571723369 /nfs/dbraw/zinc/72/33/69/571723369.db2.gz RMKZCLDQIMTJGG-SNVBAGLBSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@H](C#N)[C@H]1CC(=O)N(C(C)(C)C)C1 214145771 571723385 /nfs/dbraw/zinc/72/33/85/571723385.db2.gz YAXXJFQARRITNH-BDAKNGLRSA-N 0 0 194.278 1.793 10 30 ADEERN COc1nc(C)nc(C)c1CC#N 214149788 571723392 /nfs/dbraw/zinc/72/33/92/571723392.db2.gz NSKZZWPFESPANR-UHFFFAOYSA-N 0 0 177.207 1.168 10 30 ADEERN CC[C@H](C#N)[C@H]1CCN(C(C)C)C1=O 214144385 571723394 /nfs/dbraw/zinc/72/33/94/571723394.db2.gz LBOSDFIGGNNOPJ-NXEZZACHSA-N 0 0 194.278 1.793 10 30 ADEERN C=C(C(N)=O)[C@H](C)c1ccccc1 116713157 571723399 /nfs/dbraw/zinc/72/33/99/571723399.db2.gz AKKHIVCCIXQMDX-QMMMGPOBSA-N 0 0 175.231 1.832 10 30 ADEERN CCCCC#CC#CC#C/C=C/CO 14772164 571723415 /nfs/dbraw/zinc/72/34/15/571723415.db2.gz FMSLWOPQZBZTPK-VAWYXSNFSA-N 0 0 186.254 1.735 10 30 endogenous,in-man ADEERN COc1ccc(C)c(CC#N)c1O 214146667 571723427 /nfs/dbraw/zinc/72/34/27/571723427.db2.gz QINIUJLRIFIZRU-UHFFFAOYSA-N 0 0 177.203 1.775 10 30 ADEERN CC[C@@H](C#N)[C@H]1CCN(C(C)C)C1=O 214144326 571723429 /nfs/dbraw/zinc/72/34/29/571723429.db2.gz LBOSDFIGGNNOPJ-VHSXEESVSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H](C#N)[C@H]1CC(=O)N(C(C)(C)C)C1 214145721 571723444 /nfs/dbraw/zinc/72/34/44/571723444.db2.gz YAXXJFQARRITNH-IUCAKERBSA-N 0 0 194.278 1.793 10 30 ADEERN CCOc1cccc(O)c1CC#N 214146352 571723448 /nfs/dbraw/zinc/72/34/48/571723448.db2.gz RFDLCSZRQBZEBH-UHFFFAOYSA-N 0 0 177.203 1.857 10 30 ADEERN CC(C)[C@@H](C#N)[C@@H]1CCCN(C)C1=O 214144464 571723452 /nfs/dbraw/zinc/72/34/52/571723452.db2.gz ZPMKTTQBLBFJFY-VHSXEESVSA-N 0 0 194.278 1.651 10 30 ADEERN COc1cccc(C#N)c1-n1ccnc1 214153217 571723484 /nfs/dbraw/zinc/72/34/84/571723484.db2.gz VTIHGSWTKPSEQC-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN CC[C@@H](C#N)C1CCN(C(C)=O)CC1 214147626 571723487 /nfs/dbraw/zinc/72/34/87/571723487.db2.gz RMKZCLDQIMTJGG-JTQLQIEISA-N 0 0 194.278 1.795 10 30 ADEERN CC(C)N1CCC[C@H]([C@H](C)C#N)C1=O 214144843 571723512 /nfs/dbraw/zinc/72/35/12/571723512.db2.gz JSJLKVBDYSZIHG-NXEZZACHSA-N 0 0 194.278 1.793 10 30 ADEERN CC[C@H](C#N)[C@@H]1CCC(=O)N1C(C)C 214144026 571723590 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/nfs/dbraw/zinc/72/82/32/571728232.db2.gz RBKYAZLQUDXJGH-ZJUUUORDSA-N 0 0 194.278 1.937 10 30 ADEERN C=C(OCC)C(=O)[C@@H](C)NC(=O)CC 168550852 571728381 /nfs/dbraw/zinc/72/83/81/571728381.db2.gz FTMXQRKJLZFKGJ-SSDOTTSWSA-N 0 0 199.250 1.020 10 30 ADEERN N#C[C@H]1OCc2ccccc21 24322154 571728529 /nfs/dbraw/zinc/72/85/29/571728529.db2.gz DIJQGDNXYPSNSA-SECBINFHSA-N 0 0 145.161 1.781 10 30 ADEERN CCSC[C@@H](C)N(C)CCC#N 687798670 571731410 /nfs/dbraw/zinc/73/14/10/571731410.db2.gz NLESQOOEPJUABT-SECBINFHSA-N 0 0 186.324 1.973 10 30 ADEERN C[C@@H](CC#N)NCCc1nccs1 388672610 571728652 /nfs/dbraw/zinc/72/86/52/571728652.db2.gz YJAYQAJWELDPAW-QMMMGPOBSA-N 0 0 195.291 1.577 10 30 ADEERN N#C[C@@H]1CCc2cncnc21 24321553 571728707 /nfs/dbraw/zinc/72/87/07/571728707.db2.gz RBFYTVUBVUFUAA-LURJTMIESA-N 0 0 145.165 1.030 10 30 ADEERN C=C[C@@H]1C[C@@H]1OCC 140122693 571728733 /nfs/dbraw/zinc/72/87/33/571728733.db2.gz XZCOGEQTTXAQLI-RQJHMYQMSA-N 0 0 112.172 1.597 10 30 ADEERN 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571731092 /nfs/dbraw/zinc/73/10/92/571731092.db2.gz AAIULIVODQVVKL-YUMQZZPRSA-N 0 0 144.214 1.084 10 30 ADEERN C=CCNC(=O)[C@H](C)n1ccc(C)n1 70687747 571731124 /nfs/dbraw/zinc/73/11/24/571731124.db2.gz PTCPQZSFPQLNRD-VIFPVBQESA-N 0 0 193.250 1.055 10 30 ADEERN Cc1ccn(CCCC/C(N)=N/O)n1 70685452 571731172 /nfs/dbraw/zinc/73/11/72/571731172.db2.gz BVKCYJBSUJFHMB-UHFFFAOYSA-N 0 0 196.254 1.108 10 30 ADEERN CC[C@@H](C/C(N)=N/O)n1ccc(C)n1 70685422 571731208 /nfs/dbraw/zinc/73/12/08/571731208.db2.gz AUGKIOQGIHSOMZ-QMMMGPOBSA-N 0 0 196.254 1.279 10 30 ADEERN COC(=O)C#CC[C@@H]1C[C@H]2CC[C@@H]1C2 70835129 571731250 /nfs/dbraw/zinc/73/12/50/571731250.db2.gz QXSZVJHZIQIORY-GMTAPVOTSA-N 0 0 192.258 1.989 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@@H]1CCC[C@@H]1C 70834774 571731459 /nfs/dbraw/zinc/73/14/59/571731459.db2.gz AKFORLNNNZPXRP-XHNCKOQMSA-N 0 0 180.251 1.451 10 30 ADEERN O=C[C@H]1CCc2occc21 24412958 571731460 /nfs/dbraw/zinc/73/14/60/571731460.db2.gz JEIGZKGDDXAWRC-ZCFIWIBFSA-N 0 0 136.150 1.508 10 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136.150 1.508 10 30 ADEERN CC[C@H](C#N)N(CCC#N)CCOC 70843525 571732869 /nfs/dbraw/zinc/73/28/69/571732869.db2.gz YUZSNJSMEPQHIY-SNVBAGLBSA-N 0 0 195.266 1.151 10 30 ADEERN COCCN(CCC#N)C[C@@H](C)C#N 70843570 571732982 /nfs/dbraw/zinc/73/29/82/571732982.db2.gz DIDFQHOQYOTGFD-JTQLQIEISA-N 0 0 195.266 1.008 10 30 ADEERN O=C[C@H]1CCc2[nH]ccc21 24412922 571732984 /nfs/dbraw/zinc/73/29/84/571732984.db2.gz JHRWBADSJITZDH-ZCFIWIBFSA-N 0 0 135.166 1.243 10 30 ADEERN N#CCc1cc2c(s1)CCOC2 214216406 571733009 /nfs/dbraw/zinc/73/30/09/571733009.db2.gz HKYGQOHBJLDEFR-UHFFFAOYSA-N 0 0 179.244 1.887 10 30 ADEERN COCCN(CCC#N)[C@@H](C)CC#N 70843607 571733309 /nfs/dbraw/zinc/73/33/09/571733309.db2.gz FDZLUHJXSQTYMI-JTQLQIEISA-N 0 0 195.266 1.151 10 30 ADEERN C[C@H](Cc1cccs1)NCC#N 70851308 571733363 /nfs/dbraw/zinc/73/33/63/571733363.db2.gz FAYKIJSJBKWAOM-MRVPVSSYSA-N 0 0 180.276 1.792 10 30 ADEERN N#CCc1ncc2n1CCSC2 214217312 571733378 /nfs/dbraw/zinc/73/33/78/571733378.db2.gz DQZQGXJMJPIAGU-UHFFFAOYSA-N 0 0 179.248 1.196 10 30 ADEERN C=C(C)C(=O)Oc1cccc(C=O)c1 34924817 571733572 /nfs/dbraw/zinc/73/35/72/571733572.db2.gz SRZYHKMXOQRBPV-UHFFFAOYSA-N 0 0 190.198 1.981 10 30 ADEERN CCC[C@@H]1O[C@@]1(Cl)C(=O)OCC 11887714 571733782 /nfs/dbraw/zinc/73/37/82/571733782.db2.gz AIAYANFAGSALAE-POYBYMJQSA-N 0 0 192.642 1.684 10 30 ADEERN N#CCc1cn2c(n1)SCCC2 214217399 571733871 /nfs/dbraw/zinc/73/38/71/571733871.db2.gz GEAGCRRSUFZZOB-UHFFFAOYSA-N 0 0 179.248 1.445 10 30 ADEERN O=C[C@@H]1[C@H]2C=CCCC[C@@H]12 24475800 571733873 /nfs/dbraw/zinc/73/38/73/571733873.db2.gz ZOYKVMKAGNHRTJ-DJLDLDEBSA-N 0 0 136.194 1.788 10 30 ADEERN C#C[C@@H]1CCCCN(C(=O)C#CC)C1 712275380 571733908 /nfs/dbraw/zinc/73/39/08/571733908.db2.gz YEUCYWDDGKMLFO-LLVKDONJSA-N 0 0 189.258 1.272 10 30 ADEERN CCC[C@H]1O[C@]1(Cl)C(=O)OCC 11887725 571734006 /nfs/dbraw/zinc/73/40/06/571734006.db2.gz AIAYANFAGSALAE-SVRRBLITSA-N 0 0 192.642 1.684 10 30 ADEERN C[C@@H](Cc1cccs1)NCC#N 70851299 571734059 /nfs/dbraw/zinc/73/40/59/571734059.db2.gz FAYKIJSJBKWAOM-QMMMGPOBSA-N 0 0 180.276 1.792 10 30 ADEERN COCCN(CCC#N)C[C@H](C)C#N 70843564 571734153 /nfs/dbraw/zinc/73/41/53/571734153.db2.gz DIDFQHOQYOTGFD-SNVBAGLBSA-N 0 0 195.266 1.008 10 30 ADEERN CCOC(=O)[C@@]1(Cl)O[C@H]1C(C)C 11887708 571734160 /nfs/dbraw/zinc/73/41/60/571734160.db2.gz GJQRNHLHMMRTGC-XPUUQOCRSA-N 0 0 192.642 1.539 10 30 ADEERN C=C[C@@H](C)N(CCC#N)CCOC 70846192 571734185 /nfs/dbraw/zinc/73/41/85/571734185.db2.gz CRGHEESSWHVRKW-SNVBAGLBSA-N 0 0 182.267 1.423 10 30 ADEERN COCCN(CCC#N)[C@H](C)CC#N 70843613 571734213 /nfs/dbraw/zinc/73/42/13/571734213.db2.gz FDZLUHJXSQTYMI-SNVBAGLBSA-N 0 0 195.266 1.151 10 30 ADEERN C/C=C/CN(CCC#N)CCOC 70845828 571734237 /nfs/dbraw/zinc/73/42/37/571734237.db2.gz SUPRQIRMVUVTDK-ONEGZZNKSA-N 0 0 182.267 1.425 10 30 ADEERN CSc1ncc(CC#N)c(C)n1 214217566 571734238 /nfs/dbraw/zinc/73/42/38/571734238.db2.gz VJAPQZDEHZFLQM-UHFFFAOYSA-N 0 0 179.248 1.573 10 30 ADEERN C=C(Cl)CNCc1nccn1C 70853519 571734268 /nfs/dbraw/zinc/73/42/68/571734268.db2.gz NSMWBTUTXJZPKI-UHFFFAOYSA-N 0 0 185.658 1.262 10 30 ADEERN C[C@@H]1C[C@@H]1NC[C@@H](C#N)C(F)(F)F 235297375 571734482 /nfs/dbraw/zinc/73/44/82/571734482.db2.gz MBDQQRKLZARFBG-QYNIQEEDSA-N 0 0 192.184 1.686 10 30 ADEERN CCC[C@@H]1O[C@]1(Cl)C(=O)OCC 11887720 571734295 /nfs/dbraw/zinc/73/42/95/571734295.db2.gz AIAYANFAGSALAE-XPUUQOCRSA-N 0 0 192.642 1.684 10 30 ADEERN CCC[C@H]1O[C@@]1(Cl)C(=O)OCC 11887718 571734298 /nfs/dbraw/zinc/73/42/98/571734298.db2.gz AIAYANFAGSALAE-HTRCEHHLSA-N 0 0 192.642 1.684 10 30 ADEERN C/C=C(/C)[C@H](OC)[C@@H](C)C=O 217658022 571734343 /nfs/dbraw/zinc/73/43/43/571734343.db2.gz BDBHHPDFTHAXKD-SISDLMPYSA-N 0 0 156.225 1.803 10 30 ADEERN N#Cc1[nH]cc2c1CCC2 24408349 571734438 /nfs/dbraw/zinc/73/44/38/571734438.db2.gz AHSKHWQQGPECNO-UHFFFAOYSA-N 0 0 132.166 1.375 10 30 ADEERN N#C[C@H]1CCc2oncc21 24412974 571734459 /nfs/dbraw/zinc/73/44/59/571734459.db2.gz SNNYLQDBALYIQM-RXMQYKEDSA-N 0 0 134.138 1.228 10 30 ADEERN N#CC1=NO[C@@H]2CCCC[C@H]12 24413463 571734596 /nfs/dbraw/zinc/73/45/96/571734596.db2.gz OTFHKYYUPOLVSV-HTRCEHHLSA-N 0 0 150.181 1.455 10 30 ADEERN CC(C)Oc1cc(CC#N)n(C)n1 214210841 571734597 /nfs/dbraw/zinc/73/45/97/571734597.db2.gz AQRMXRSQBBGNQA-UHFFFAOYSA-N 0 0 179.223 1.273 10 30 ADEERN N#C[C@@H]1CCc2c[nH]cc21 24383227 571734622 /nfs/dbraw/zinc/73/46/22/571734622.db2.gz OVRJLBWRKFLAJK-LURJTMIESA-N 0 0 132.166 1.568 10 30 ADEERN N#CCc1cnc2n1CCSC2 214217216 571734709 /nfs/dbraw/zinc/73/47/09/571734709.db2.gz FWBKFWGVYRKDLJ-UHFFFAOYSA-N 0 0 179.248 1.196 10 30 ADEERN CC[C@@H](C#N)C(=O)c1cncs1 233836437 571734722 /nfs/dbraw/zinc/73/47/22/571734722.db2.gz PBZQSJAFCKSETL-LURJTMIESA-N 0 0 180.232 1.876 10 30 ADEERN C=C[C@@H](C)OCC(=O)OCC 196071783 571734750 /nfs/dbraw/zinc/73/47/50/571734750.db2.gz GXLCRVLEBLLWND-SSDOTTSWSA-N 0 0 158.197 1.141 10 30 ADEERN N#CC1=NO[C@H]2CCCC[C@H]12 24413465 571734763 /nfs/dbraw/zinc/73/47/63/571734763.db2.gz OTFHKYYUPOLVSV-SVRRBLITSA-N 0 0 150.181 1.455 10 30 ADEERN N#Cc1onc2c1CCC2 24408485 571734794 /nfs/dbraw/zinc/73/47/94/571734794.db2.gz CGYOEVPLHHYARO-UHFFFAOYSA-N 0 0 134.138 1.035 10 30 ADEERN N#C[C@@H]1CCc2ccoc21 24411274 571734828 /nfs/dbraw/zinc/73/48/28/571734828.db2.gz XLMHYTZUSSWGHL-ZETCQYMHSA-N 0 0 133.150 1.833 10 30 ADEERN N#C[C@H]1CCc2ccoc21 24411276 571734900 /nfs/dbraw/zinc/73/49/00/571734900.db2.gz XLMHYTZUSSWGHL-SSDOTTSWSA-N 0 0 133.150 1.833 10 30 ADEERN N#C[C@H]1CCc2[nH]ccc21 24412926 571734947 /nfs/dbraw/zinc/73/49/47/571734947.db2.gz KPWUOFPBZTXCDA-ZCFIWIBFSA-N 0 0 132.166 1.568 10 30 ADEERN C#C[C@H]1CCCCN(C(=O)C#CC)C1 712275383 571735117 /nfs/dbraw/zinc/73/51/17/571735117.db2.gz YEUCYWDDGKMLFO-NSHDSACASA-N 0 0 189.258 1.272 10 30 ADEERN N#C[C@@H]1CCc2occc21 24412960 571735153 /nfs/dbraw/zinc/73/51/53/571735153.db2.gz WLFZKHTZKIJYQL-LURJTMIESA-N 0 0 133.150 1.833 10 30 ADEERN C[C@H](C=O)COc1ccccc1O 214233352 571735163 /nfs/dbraw/zinc/73/51/63/571735163.db2.gz XKJAXPSNIBRKMG-MRVPVSSYSA-N 0 0 180.203 1.606 10 30 ADEERN N#C[C@@H]1CCc2[nH]ccc21 24412924 571735196 /nfs/dbraw/zinc/73/51/96/571735196.db2.gz KPWUOFPBZTXCDA-LURJTMIESA-N 0 0 132.166 1.568 10 30 ADEERN N#C[C@H]1CCc2ocnc21 24413034 571735243 /nfs/dbraw/zinc/73/52/43/571735243.db2.gz IRQAGOLKSLFVAV-RXMQYKEDSA-N 0 0 134.138 1.228 10 30 ADEERN C[C@@H](CC=O)Oc1ccc(O)cc1 214233753 571735335 /nfs/dbraw/zinc/73/53/35/571735335.db2.gz GHTNKXXPJSCJLT-QMMMGPOBSA-N 0 0 180.203 1.749 10 30 ADEERN C[C@H](CC=O)Oc1ccc(O)cc1 214233798 571735370 /nfs/dbraw/zinc/73/53/70/571735370.db2.gz GHTNKXXPJSCJLT-MRVPVSSYSA-N 0 0 180.203 1.749 10 30 ADEERN CC[C@@H](C#N)C(=O)c1cn(C)cn1 233836401 571735388 /nfs/dbraw/zinc/73/53/88/571735388.db2.gz ZRKDSWMUXSDQTI-ZETCQYMHSA-N 0 0 177.207 1.153 10 30 ADEERN N#CC1=NO[C@@H]2CCCC[C@@H]12 24413467 571735396 /nfs/dbraw/zinc/73/53/96/571735396.db2.gz OTFHKYYUPOLVSV-POYBYMJQSA-N 0 0 150.181 1.455 10 30 ADEERN N#C[C@H]1CCc2c[nH]cc21 24383230 571735447 /nfs/dbraw/zinc/73/54/47/571735447.db2.gz OVRJLBWRKFLAJK-ZCFIWIBFSA-N 0 0 132.166 1.568 10 30 ADEERN O=C[C@@H]1[C@H]2C=CC=CC[C@@H]12 24480178 571735539 /nfs/dbraw/zinc/73/55/39/571735539.db2.gz OUHAPFAZEUIHMV-DJLDLDEBSA-N 0 0 134.178 1.564 10 30 ADEERN N#C[C@@H](F)CC(F)(F)F 140483307 571735621 /nfs/dbraw/zinc/73/56/21/571735621.db2.gz LPNSRJNQRQJWOX-VKHMYHEASA-N 0 0 141.067 1.800 10 30 ADEERN N#CC1=NO[C@H]2CCCC[C@@H]12 24413469 571735794 /nfs/dbraw/zinc/73/57/94/571735794.db2.gz OTFHKYYUPOLVSV-XPUUQOCRSA-N 0 0 150.181 1.455 10 30 ADEERN C[C@H](C=O)COc1cccc(O)c1 214233866 571735687 /nfs/dbraw/zinc/73/56/87/571735687.db2.gz VPJIDFCWSUTIBK-MRVPVSSYSA-N 0 0 180.203 1.606 10 30 ADEERN C[C@@H](C=O)COc1ccccc1O 214233409 571735892 /nfs/dbraw/zinc/73/58/92/571735892.db2.gz XKJAXPSNIBRKMG-QMMMGPOBSA-N 0 0 180.203 1.606 10 30 ADEERN C=C[C@@H](C(=O)OC)N1CCC2(CC2)C1 400204553 571735906 /nfs/dbraw/zinc/73/59/06/571735906.db2.gz HMZONOZQSBGZJB-VIFPVBQESA-N 0 0 195.262 1.200 10 30 ADEERN C=CCn1c(=S)cc[nH]c1=O 138792152 571735921 /nfs/dbraw/zinc/73/59/21/571735921.db2.gz BVXWDRFNXVCLRF-UHFFFAOYSA-N 0 0 168.221 1.092 10 30 ADEERN C[C@@H](CC=O)Oc1cccc(O)c1 214234004 571736133 /nfs/dbraw/zinc/73/61/33/571736133.db2.gz RQBDJBGIQMKNCU-QMMMGPOBSA-N 0 0 180.203 1.749 10 30 ADEERN C[C@@H]1CCC[C@@H]([C@@H](C#N)OCCO)C1 235297422 571736140 /nfs/dbraw/zinc/73/61/40/571736140.db2.gz VNNSNAMMMFTAPH-GMTAPVOTSA-N 0 0 197.278 1.714 10 30 ADEERN C=CCCC/C=C/[C@H](O)CO 217657285 571736206 /nfs/dbraw/zinc/73/62/06/571736206.db2.gz NHSRIFBBKYGRJI-UCUJLANTSA-N 0 0 156.225 1.252 10 30 ADEERN N#C[C@@H]1CCc2ncoc21 24411346 571736280 /nfs/dbraw/zinc/73/62/80/571736280.db2.gz MKVVEGPUDKDZBC-YFKPBYRVSA-N 0 0 134.138 1.228 10 30 ADEERN N#C[C@H]1CCc2ncoc21 24411348 571736312 /nfs/dbraw/zinc/73/63/12/571736312.db2.gz MKVVEGPUDKDZBC-RXMQYKEDSA-N 0 0 134.138 1.228 10 30 ADEERN C[C@H](C=O)COc1ccc(O)cc1 214233621 571736522 /nfs/dbraw/zinc/73/65/22/571736522.db2.gz GCKOVXAKOIMWOM-MRVPVSSYSA-N 0 0 180.203 1.606 10 30 ADEERN CC[C@@H](C#N)C1(O)CC(C)C1 233836635 571736565 /nfs/dbraw/zinc/73/65/65/571736565.db2.gz RKHAIOFTKLAGHS-MGURRDGZSA-N 0 0 153.225 1.697 10 30 ADEERN C[C@@H](CC=O)Oc1ccccc1O 214233490 571736772 /nfs/dbraw/zinc/73/67/72/571736772.db2.gz DXHDHCFDLJBROP-QMMMGPOBSA-N 0 0 180.203 1.749 10 30 ADEERN N#CCN1C[C@H]2CCCC[C@@H]21 24666845 571736934 /nfs/dbraw/zinc/73/69/34/571736934.db2.gz RYOLMKXJDPCFJX-BDAKNGLRSA-N 0 0 150.225 1.384 10 30 ADEERN C/C=C(/C)[C@@H](OC)[C@@H](C)C=O 217658178 571736976 /nfs/dbraw/zinc/73/69/76/571736976.db2.gz BDBHHPDFTHAXKD-QRJDUPJOSA-N 0 0 156.225 1.803 10 30 ADEERN N#C[C@H]1CCc2cnoc21 24411288 571737000 /nfs/dbraw/zinc/73/70/00/571737000.db2.gz COZFISVQUMOSHN-RXMQYKEDSA-N 0 0 134.138 1.228 10 30 ADEERN C=CCOC(=O)N[C@@](C)(CC)CO 70887872 571737058 /nfs/dbraw/zinc/73/70/58/571737058.db2.gz GQIWBWMPVGCBCK-VIFPVBQESA-N 0 0 187.239 1.060 10 30 ADEERN C=CC[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=C 140428546 571737065 /nfs/dbraw/zinc/73/70/65/571737065.db2.gz LDYFCGZEQANHAO-BBBLOLIVSA-N 0 0 198.262 1.630 10 30 ADEERN C[C@H](CC=O)Oc1cccc(O)c1 214234054 571737072 /nfs/dbraw/zinc/73/70/72/571737072.db2.gz RQBDJBGIQMKNCU-MRVPVSSYSA-N 0 0 180.203 1.749 10 30 ADEERN C=CCCC/C=C\[C@@H](O)CO 217657370 571737205 /nfs/dbraw/zinc/73/72/05/571737205.db2.gz NHSRIFBBKYGRJI-ATJFRQLMSA-N 0 0 156.225 1.252 10 30 ADEERN C=CC[C@@]1(C)CCC(=O)C1=O 196070028 571743885 /nfs/dbraw/zinc/74/38/85/571743885.db2.gz HOAOKDZWUSLNFR-VIFPVBQESA-N 0 0 152.193 1.984 10 30 ADEERN C[C@@H]1OC[C@](C#N)(NC2CCC2)[C@@H]1C 712301170 571738682 /nfs/dbraw/zinc/73/86/82/571738682.db2.gz RTPFMWBCGDTZSD-YWVKMMECSA-N 0 0 194.278 1.446 10 30 ADEERN N#Cc1onc2ccoc12 24408907 571737284 /nfs/dbraw/zinc/73/72/84/571737284.db2.gz DLMQKYGOMVJTTR-UHFFFAOYSA-N 0 0 134.094 1.292 10 30 ADEERN N#C[C@@H]1CCc2cocc21 24383244 571737286 /nfs/dbraw/zinc/73/72/86/571737286.db2.gz RPIMXIWAXDKIPM-LURJTMIESA-N 0 0 133.150 1.833 10 30 ADEERN C=CCC[C@@H]1CCCS1(=O)=O 196070048 571737290 /nfs/dbraw/zinc/73/72/90/571737290.db2.gz ZCUGFAKNEXEWAY-MRVPVSSYSA-N 0 0 174.265 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C=CC1O[C@@H](C=C)[C@H](C=C)O1 205030051 571749938 /nfs/dbraw/zinc/74/99/38/571749938.db2.gz YMMIRJGHLJAYIC-YUMQZZPRSA-N 0 0 152.193 1.655 10 30 ADEERN C#Cc1cccc(OC)c1O 205050535 571749943 /nfs/dbraw/zinc/74/99/43/571749943.db2.gz XRKZILAFLVDPNK-UHFFFAOYSA-N 0 0 148.161 1.382 10 30 ADEERN CC[C@@H](C)N(C)C(=O)[C@H](C)S 233856035 571749962 /nfs/dbraw/zinc/74/99/62/571749962.db2.gz DCMNCXACSGEMRO-RQJHMYQMSA-N 0 0 175.297 1.562 10 30 ADEERN CC[C@@H](C)CNC(=O)[C@@H](C)S 233856971 571750104 /nfs/dbraw/zinc/75/01/04/571750104.db2.gz KJWMXSWMGSPOTG-RNFRBKRXSA-N 0 0 175.297 1.467 10 30 ADEERN CC1(C)CCC[C@H](C=O)[C@@H]1O 205027674 571750160 /nfs/dbraw/zinc/75/01/60/571750160.db2.gz VSMHBANLWMLYMR-SFYZADRCSA-N 0 0 156.225 1.373 10 30 ADEERN COC(=O)/C=C\[C@H](C)[C@@H](C)CC=O 214381237 571750367 /nfs/dbraw/zinc/75/03/67/571750367.db2.gz FBEOBFIDNOQTHL-NSVKDGAOSA-N 0 0 184.235 1.577 10 30 ADEERN O[C@]1(C[C@@H]2CO2)C[C@H]2CCCC[C@@H]21 712399178 571750460 /nfs/dbraw/zinc/75/04/60/571750460.db2.gz SFDMFDAEPRQOIE-ZNSHCXBVSA-N 0 0 182.263 1.717 10 30 ADEERN CC1(C)CCC[C@@H](C=O)[C@@H]1O 205027690 571750466 /nfs/dbraw/zinc/75/04/66/571750466.db2.gz VSMHBANLWMLYMR-YUMQZZPRSA-N 0 0 156.225 1.373 10 30 ADEERN CC(=O)O[C@H]1CCC[C@@]1(C)C#N 205058903 571750486 /nfs/dbraw/zinc/75/04/86/571750486.db2.gz FHIRIWRGCFCXBR-IUCAKERBSA-N 0 0 167.208 1.632 10 30 ADEERN C=C[C@@H](C)C[C@@H](O)C(=O)C(C)C 14448221 571750489 /nfs/dbraw/zinc/75/04/89/571750489.db2.gz HMGXDXWZMSVPMW-RKDXNWHRSA-N 0 0 170.252 1.785 10 30 endogenous,in-man ADEERN C=C[C@H](C)C[C@H](O)C(=O)C(C)C 14448216 571750497 /nfs/dbraw/zinc/75/04/97/571750497.db2.gz HMGXDXWZMSVPMW-IUCAKERBSA-N 0 0 170.252 1.785 10 30 endogenous,in-man ADEERN C[C@@]1(O)C=CC(=O)c2c(O)cccc21 138839335 571750509 /nfs/dbraw/zinc/75/05/09/571750509.db2.gz YXRNAZLBQXHNLH-LLVKDONJSA-N 0 0 190.198 1.352 10 30 ADEERN N#Cc1ccnn1-c1ccc(N)cc1 214373477 571750618 /nfs/dbraw/zinc/75/06/18/571750618.db2.gz AAAGTUHYVVEDQJ-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN O=C[C@H]1CCO[C@@H](c2ccccc2)O1 138844020 571750662 /nfs/dbraw/zinc/75/06/62/571750662.db2.gz GMLHFLHLKZTHOP-GHMZBOCLSA-N 0 0 192.214 1.690 10 30 ADEERN C=CCN[C@]1(C(=O)OC)CC[C@H](C)C1 70764087 571753978 /nfs/dbraw/zinc/75/39/78/571753978.db2.gz TVZNCLPVGOPSQN-GXSJLCMTSA-N 0 0 197.278 1.494 10 30 ADEERN CCCO/C(C)=C/C(C)=O 204981936 571751024 /nfs/dbraw/zinc/75/10/24/571751024.db2.gz KRAZMVBMTYNPGB-SOFGYWHQSA-N 0 0 142.198 1.906 10 30 ADEERN C=C[C@H](C)C[C@@H](O)C(=O)C(C)C 14448218 571751185 /nfs/dbraw/zinc/75/11/85/571751185.db2.gz HMGXDXWZMSVPMW-DTWKUNHWSA-N 0 0 170.252 1.785 10 30 endogenous,in-man ADEERN N#CCc1cccc(-n2ccnn2)c1 214374138 571751193 /nfs/dbraw/zinc/75/11/93/571751193.db2.gz AHPOSSPKZCETME-UHFFFAOYSA-N 0 0 184.202 1.333 10 30 ADEERN N#CCc1cccc2ccc(=O)oc12 214400387 571751235 /nfs/dbraw/zinc/75/12/35/571751235.db2.gz MIQGTNSCOIHXRC-UHFFFAOYSA-N 0 0 185.182 1.859 10 30 ADEERN C=CC[C@]1(C#N)CCC[C@H]1O 205058995 571751299 /nfs/dbraw/zinc/75/12/99/571751299.db2.gz IISDFAYPNWDLMG-RKDXNWHRSA-N 0 0 151.209 1.617 10 30 ADEERN C[C@@H]1C[C@@H]1CN(C)C(=O)CCS 235302771 571751344 /nfs/dbraw/zinc/75/13/44/571751344.db2.gz CLOCTXKEPMOPJA-HTQZYQBOSA-N 0 0 187.308 1.421 10 30 ADEERN C=C[C@@](C)(O)CCC(=O)C(=C)C 14448151 571751397 /nfs/dbraw/zinc/75/13/97/571751397.db2.gz FJLXOKMCOUZHDK-SNVBAGLBSA-N 0 0 168.236 1.849 10 30 ADEERN CC(=O)[C@@H]1CCC[C@@H]1C#N 205011215 571752258 /nfs/dbraw/zinc/75/22/58/571752258.db2.gz VWMLJKKYDYVIFV-SFYZADRCSA-N 0 0 137.182 1.515 10 30 ADEERN CSCCCC=NN[C@H](C)CO 393425603 571753996 /nfs/dbraw/zinc/75/39/96/571753996.db2.gz LTTHOUKOUINNFV-MRVPVSSYSA-N 0 0 190.312 1.086 10 30 ADEERN CC(=O)[C@H]1CCC[C@@H]1C#N 205011227 571751471 /nfs/dbraw/zinc/75/14/71/571751471.db2.gz VWMLJKKYDYVIFV-HTQZYQBOSA-N 0 0 137.182 1.515 10 30 ADEERN C=CC1O[C@H](C=C)[C@@H](C=C)O1 205030066 571751563 /nfs/dbraw/zinc/75/15/63/571751563.db2.gz YMMIRJGHLJAYIC-HTQZYQBOSA-N 0 0 152.193 1.655 10 30 ADEERN N#CCc1cccc(-n2cncn2)c1 214373634 571751631 /nfs/dbraw/zinc/75/16/31/571751631.db2.gz GAVQSIPNISKVEN-UHFFFAOYSA-N 0 0 184.202 1.333 10 30 ADEERN C[C@@]1(O)CCCC[C@@H]1C=O 205027726 571751658 /nfs/dbraw/zinc/75/16/58/571751658.db2.gz BHWDMPNETVATAS-HTQZYQBOSA-N 0 0 142.198 1.127 10 30 ADEERN C=CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](CC)C1 70764084 571754073 /nfs/dbraw/zinc/75/40/73/571754073.db2.gz BTPCNGNKFWJRDK-KOLCDFICSA-N 0 0 197.278 1.796 10 30 ADEERN C=C(C)[C@H](O)[C@H](CC)C(=O)OCC 38266297 571751680 /nfs/dbraw/zinc/75/16/80/571751680.db2.gz QFNCMWMWWKQPPH-IUCAKERBSA-N 0 0 186.251 1.513 10 30 ADEERN C=CC[NH2+][C@]1(C(=O)[O-])CC[C@H](C)C1 70764079 571753125 /nfs/dbraw/zinc/75/31/25/571753125.db2.gz DGYWYGHKXUIAPD-WCBMZHEXSA-N 0 0 183.251 1.405 10 30 ADEERN CCc1nn(C)c(Cl)c1CC#N 214362250 571751902 /nfs/dbraw/zinc/75/19/02/571751902.db2.gz JSKNQJNDWWWUBA-UHFFFAOYSA-N 0 0 183.642 1.702 10 30 ADEERN C=C(C[C@H](O)C(F)(F)F)C(=O)OC 38271555 571751981 /nfs/dbraw/zinc/75/19/81/571751981.db2.gz MSSUWIMREVFAOK-YFKPBYRVSA-N 0 0 198.140 1.029 10 30 ADEERN CC(=CCO)C(=O)C=CC(C)C 14448139 571752005 /nfs/dbraw/zinc/75/20/05/571752005.db2.gz OHYFSILZGVGTHC-RMKNXTFCSA-N 0 0 168.236 1.850 10 30 ADEERN CC=C=C(C)C(C)=O 205003092 571752025 /nfs/dbraw/zinc/75/20/25/571752025.db2.gz BDGBNDYFPGVGCS-UHFFFAOYSA-N 0 0 110.156 1.697 10 30 ADEERN CCOC1=C(F)C(=O)C1(F)F 205029384 571752053 /nfs/dbraw/zinc/75/20/53/571752053.db2.gz ZAHDWVSFTXJHSL-UHFFFAOYSA-N 0 0 166.098 1.422 10 30 ADEERN CC(C)=CC(=O)C=C(C)CCO 14448162 571752105 /nfs/dbraw/zinc/75/21/05/571752105.db2.gz GZNGGQDODCZTEB-WTKPLQERSA-N 0 0 168.236 1.850 10 30 ADEERN C#C/C=C\c1ccco1 38265124 571752293 /nfs/dbraw/zinc/75/22/93/571752293.db2.gz IKVNFCOCOCBEEZ-HYXAFXHYSA-N 0 0 118.135 1.926 10 30 ADEERN CC1(C)CCC[C@@H](C=O)[C@H]1O 205027710 571752299 /nfs/dbraw/zinc/75/22/99/571752299.db2.gz VSMHBANLWMLYMR-JGVFFNPUSA-N 0 0 156.225 1.373 10 30 ADEERN CC(C)=N[C@@H]1CCCC[C@@H]1O 205004737 571752302 /nfs/dbraw/zinc/75/23/02/571752302.db2.gz VSHMEAQTYUVDMN-BDAKNGLRSA-N 0 0 155.241 1.771 10 30 ADEERN C/C(=C\C#C/C=C/Cl)CO 214437922 571754537 /nfs/dbraw/zinc/75/45/37/571754537.db2.gz NSUHENQHWHIYOM-HLQBBKRNSA-N 0 0 156.612 1.681 10 30 ADEERN C/C=C\C1=C(C)C(=O)[C@](C)(O)O1 14448303 571752315 /nfs/dbraw/zinc/75/23/15/571752315.db2.gz BHEAKUVYOCUIDH-XRVBUDJMSA-N 0 0 168.192 1.144 10 30 ADEERN CC(=O)CCCC[C@@H]1CO1 141248883 571752320 /nfs/dbraw/zinc/75/23/20/571752320.db2.gz KSECYLHZHAEKDQ-MRVPVSSYSA-N 0 0 142.198 1.535 10 30 ADEERN CC[C@@H](C)CNC(=O)[C@H](C)S 233857453 571752324 /nfs/dbraw/zinc/75/23/24/571752324.db2.gz KJWMXSWMGSPOTG-RQJHMYQMSA-N 0 0 175.297 1.467 10 30 ADEERN C=CC[NH2+][C@@]1(C(=O)[O-])CC[C@H](CC)C1 70764085 571752361 /nfs/dbraw/zinc/75/23/61/571752361.db2.gz BTPCNGNKFWJRDK-ONGXEEELSA-N 0 0 197.278 1.796 10 30 ADEERN CC(C)=N[C@H]1CCCC[C@@H]1O 205004751 571752380 /nfs/dbraw/zinc/75/23/80/571752380.db2.gz VSHMEAQTYUVDMN-IUCAKERBSA-N 0 0 155.241 1.771 10 30 ADEERN C[C@]1(O)C=CC(=O)c2c(O)cccc21 138839222 571752480 /nfs/dbraw/zinc/75/24/80/571752480.db2.gz YXRNAZLBQXHNLH-NSHDSACASA-N 0 0 190.198 1.352 10 30 ADEERN C#CC(CC)(CC)NC(=S)NCC 13841423 571752512 /nfs/dbraw/zinc/75/25/12/571752512.db2.gz CIBYGLHHHTZWCW-UHFFFAOYSA-N 0 0 198.335 1.662 10 30 ADEERN CC[C@]1(C=O)C=CC(=O)CC1 205067225 571754563 /nfs/dbraw/zinc/75/45/63/571754563.db2.gz JMGPUKGNYNDWNY-VIFPVBQESA-N 0 0 152.193 1.501 10 30 ADEERN C#CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](CC)C1 70764108 571752581 /nfs/dbraw/zinc/75/25/81/571752581.db2.gz BEAIRMZNSZHVKD-KOLCDFICSA-N 0 0 195.262 1.243 10 30 ADEERN Cc1nc2cccc(CC#N)c2n1C 214414403 571754551 /nfs/dbraw/zinc/75/45/51/571754551.db2.gz AOAROJKVLCDZSH-UHFFFAOYSA-N 0 0 185.230 1.948 10 30 ADEERN C=CCN[C@]1(C(=O)OC)CC[C@@H](C)C1 70764086 571752611 /nfs/dbraw/zinc/75/26/11/571752611.db2.gz TVZNCLPVGOPSQN-MWLCHTKSSA-N 0 0 197.278 1.494 10 30 ADEERN C=CCN[C@@]1(C(=O)OC)CC[C@@H](C)C1 70764088 571752682 /nfs/dbraw/zinc/75/26/82/571752682.db2.gz TVZNCLPVGOPSQN-KOLCDFICSA-N 0 0 197.278 1.494 10 30 ADEERN CC#C[C@H]1COC(C)(C)O1 205066875 571754570 /nfs/dbraw/zinc/75/45/70/571754570.db2.gz HKMFJWSCHSXGOK-ZETCQYMHSA-N 0 0 140.182 1.161 10 30 ADEERN C=CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](CC)C1 70764082 571752861 /nfs/dbraw/zinc/75/28/61/571752861.db2.gz BTPCNGNKFWJRDK-MWLCHTKSSA-N 0 0 197.278 1.796 10 30 ADEERN C=C[C@@H](C)C[C@H](O)C(=O)C(C)C 14448219 571752884 /nfs/dbraw/zinc/75/28/84/571752884.db2.gz HMGXDXWZMSVPMW-BDAKNGLRSA-N 0 0 170.252 1.785 10 30 endogenous,in-man ADEERN C#CCCCOc1nnccc1C#N 214444339 571752889 /nfs/dbraw/zinc/75/28/89/571752889.db2.gz CYIFBHPEAMYLIL-UHFFFAOYSA-N 0 0 187.202 1.140 10 30 ADEERN C[C@@H]1CCC(=O)C=C1CCC=O 138827186 571752897 /nfs/dbraw/zinc/75/28/97/571752897.db2.gz CMPLIJYASWEVLD-MRVPVSSYSA-N 0 0 166.220 1.891 10 30 ADEERN C#C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 205067553 571752971 /nfs/dbraw/zinc/75/29/71/571752971.db2.gz FFGAGVUAGMTPDK-DVVUODLYSA-N 0 0 180.247 1.328 10 30 ADEERN CCc1ccc(CCC=O)nc1 38337936 571752989 /nfs/dbraw/zinc/75/29/89/571752989.db2.gz KFCKTLCIXYFWAV-UHFFFAOYSA-N 0 0 163.220 1.776 10 30 ADEERN CC1([C@H]2CO2)CC1 141373852 571753006 /nfs/dbraw/zinc/75/30/06/571753006.db2.gz FOYSYMLOWRLLRN-RXMQYKEDSA-N 0 0 98.145 1.185 10 30 ADEERN C[C@@](O)(C=O)CCc1ccccc1 38416154 571753066 /nfs/dbraw/zinc/75/30/66/571753066.db2.gz JTGBTQAGENSIKB-NSHDSACASA-N 0 0 178.231 1.569 10 30 ADEERN C=C[C@](C)(O)CCC(=O)C(=C)C 14448150 571753108 /nfs/dbraw/zinc/75/31/08/571753108.db2.gz FJLXOKMCOUZHDK-JTQLQIEISA-N 0 0 168.236 1.849 10 30 ADEERN C#CC[NH2+][C@]1(C(=O)[O-])CC[C@H](CC)C1 70764107 571753240 /nfs/dbraw/zinc/75/32/40/571753240.db2.gz BEAIRMZNSZHVKD-GXSJLCMTSA-N 0 0 195.262 1.243 10 30 ADEERN C=CC[NH2+][C@@]1(C(=O)[O-])CC[C@H](C)C1 70764081 571753320 /nfs/dbraw/zinc/75/33/20/571753320.db2.gz DGYWYGHKXUIAPD-WPRPVWTQSA-N 0 0 183.251 1.405 10 30 ADEERN N#Cc1ccnn1-c1cccc(N)c1 214373555 571753349 /nfs/dbraw/zinc/75/33/49/571753349.db2.gz VCLUTUOALHRIBJ-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN CC(C)(C)C#CC[C@@H](O)c1cn[nH]n1 300720040 571753367 /nfs/dbraw/zinc/75/33/67/571753367.db2.gz BEEKQYJGJSMVSK-SECBINFHSA-N 0 0 193.250 1.278 10 30 ADEERN N#CC[C@H](CO)Cc1ccccc1 38282379 571753555 /nfs/dbraw/zinc/75/35/55/571753555.db2.gz NIGSRDUGFFGQLW-NSHDSACASA-N 0 0 175.231 1.751 10 30 ADEERN C#CC[C@H](C#N)NC(=O)OC(C)(C)C 205080086 571753567 /nfs/dbraw/zinc/75/35/67/571753567.db2.gz USBKAIOAQSWRPU-MRVPVSSYSA-N 0 0 194.234 1.427 10 30 ADEERN C=CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](C)C1 70764078 571753783 /nfs/dbraw/zinc/75/37/83/571753783.db2.gz DGYWYGHKXUIAPD-PSASIEDQSA-N 0 0 183.251 1.405 10 30 ADEERN CC/C=C1\CO[C@@H](O)C2=C1C(=O)CC2 14612119 571753823 /nfs/dbraw/zinc/75/38/23/571753823.db2.gz QUOUWQGLKHXESX-CGAJTASUSA-N 0 0 194.230 1.331 10 30 ADEERN N#CCc1cccc(N2C=NCC2)c1 214412709 571753871 /nfs/dbraw/zinc/75/38/71/571753871.db2.gz OGAJIJJHECFAQS-UHFFFAOYSA-N 0 0 185.230 1.601 10 30 ADEERN CCCCC(=O)/C=C/C(C)=O 38292490 571756077 /nfs/dbraw/zinc/75/60/77/571756077.db2.gz JVDFOBAEQVATET-VOTSOKGWSA-N 0 0 154.209 1.891 10 30 ADEERN C=CC[NH2+][C@]1(C(=O)[O-])CC[C@H](CC)C1 70764083 571753956 /nfs/dbraw/zinc/75/39/56/571753956.db2.gz BTPCNGNKFWJRDK-GXSJLCMTSA-N 0 0 197.278 1.796 10 30 ADEERN C=CCN[C@@]1(C(=O)OC)CC[C@H](C)C1 70764089 571753964 /nfs/dbraw/zinc/75/39/64/571753964.db2.gz TVZNCLPVGOPSQN-ONGXEEELSA-N 0 0 197.278 1.494 10 30 ADEERN CC(C)C[C@@H](C)C=NNCCO 393426251 571754040 /nfs/dbraw/zinc/75/40/40/571754040.db2.gz GLITZLQXOBLCOF-SECBINFHSA-N 0 0 172.272 1.236 10 30 ADEERN C#CC[NH2+][C@@]1(C(=O)[O-])CC[C@H](CC)C1 70764109 571754070 /nfs/dbraw/zinc/75/40/70/571754070.db2.gz BEAIRMZNSZHVKD-ONGXEEELSA-N 0 0 195.262 1.243 10 30 ADEERN C=CC(C=C)[C@H](O)/C=C\C 214435639 571754092 /nfs/dbraw/zinc/75/40/92/571754092.db2.gz AYJMUARSNXHNDA-WQAKUFEDSA-N 0 0 138.210 1.912 10 30 ADEERN C=C(C)[C@@H](OCOC)[C@@H](C)CO 214471017 571756726 /nfs/dbraw/zinc/75/67/26/571756726.db2.gz GELFQNNMXZPXBK-DTWKUNHWSA-N 0 0 174.240 1.180 10 30 ADEERN Cc1nn(C)c2cc(CC#N)ccc12 214414174 571754388 /nfs/dbraw/zinc/75/43/88/571754388.db2.gz FBIJBIFJRBQWED-UHFFFAOYSA-N 0 0 185.230 1.948 10 30 ADEERN Cn1c(CC#N)cc2c(O)cccc21 214445910 571755479 /nfs/dbraw/zinc/75/54/79/571755479.db2.gz UUIOWUKALVEVMU-UHFFFAOYSA-N 0 0 186.214 1.950 10 30 ADEERN C/C=C/[C@@H](O)/C(C)=C/C(=O)CC 214440711 571754727 /nfs/dbraw/zinc/75/47/27/571754727.db2.gz SVRCWKQIWDCDLL-OUQACBRMSA-N 0 0 168.236 1.849 10 30 ADEERN C=CCCC[C@@H](C)NC(=O)CS 398231568 571754737 /nfs/dbraw/zinc/75/47/37/571754737.db2.gz ZUZRKPQXJDOHBT-MRVPVSSYSA-N 0 0 187.308 1.777 10 30 ADEERN Cc1nn(C)c2ccc(CC#N)cc12 214414253 571754812 /nfs/dbraw/zinc/75/48/12/571754812.db2.gz IVLMIVGWSCWEDL-UHFFFAOYSA-N 0 0 185.230 1.948 10 30 ADEERN C[C@]12CC[C@H]1[C@@](C)(C=O)OC2 205071114 571754911 /nfs/dbraw/zinc/75/49/11/571754911.db2.gz CUGSKRJTGNXJCR-IWSPIJDZSA-N 0 0 154.209 1.391 10 30 ADEERN CC[C@H](C=O)CC(=O)OC(C)(C)C 214444423 571754948 /nfs/dbraw/zinc/75/49/48/571754948.db2.gz GMZWEBICYALFBL-QMMMGPOBSA-N 0 0 186.251 1.943 10 30 ADEERN CCCC(=O)/C=C\C(C)(C)O 214437755 571754955 /nfs/dbraw/zinc/75/49/55/571754955.db2.gz CHJCSTIHIALTRC-SREVYHEPSA-N 0 0 156.225 1.683 10 30 ADEERN C/C(=C/C#C/C=C\Cl)CO 214437874 571755080 /nfs/dbraw/zinc/75/50/80/571755080.db2.gz NSUHENQHWHIYOM-VXWIUBPCSA-N 0 0 156.612 1.681 10 30 ADEERN CC[C@@H](C)Oc1ncc(C#N)cc1N 233860534 571758234 /nfs/dbraw/zinc/75/82/34/571758234.db2.gz VPVMKQYUGFJSLA-SSDOTTSWSA-N 0 0 191.234 1.713 10 30 ADEERN C=C(CO)C(=O)c1ccccc1 138868883 571755106 /nfs/dbraw/zinc/75/51/06/571755106.db2.gz IRYJAHPIOPSHFM-UHFFFAOYSA-N 0 0 162.188 1.418 10 30 ADEERN C[C@](O)(C=O)CCc1ccccc1 38416153 571755191 /nfs/dbraw/zinc/75/51/91/571755191.db2.gz JTGBTQAGENSIKB-LLVKDONJSA-N 0 0 178.231 1.569 10 30 ADEERN Cc1nn(C)c2cccc(CC#N)c12 214414098 571755221 /nfs/dbraw/zinc/75/52/21/571755221.db2.gz NBJAZZBYXYHAIV-UHFFFAOYSA-N 0 0 185.230 1.948 10 30 ADEERN C=C(C[C@@H](O)CC)C[C@@H](O)CC 38282347 571755233 /nfs/dbraw/zinc/75/52/33/571755233.db2.gz UTKPDHRFNGCFOU-UWVGGRQHSA-N 0 0 172.268 1.865 10 30 ADEERN COC(CC(=O)C=C(C)C)OC 38350397 571755297 /nfs/dbraw/zinc/75/52/97/571755297.db2.gz VPTYYPGGZYHRRY-UHFFFAOYSA-N 0 0 172.224 1.531 10 30 ADEERN CC(C)C(N)(C#N)C(C)C 205041678 571755327 /nfs/dbraw/zinc/75/53/27/571755327.db2.gz LXEJQBYRXITVQN-UHFFFAOYSA-N 0 0 140.230 1.519 10 30 ADEERN CC(C)C[C@H](C)C=NNCCO 393426252 571755435 /nfs/dbraw/zinc/75/54/35/571755435.db2.gz GLITZLQXOBLCOF-VIFPVBQESA-N 0 0 172.272 1.236 10 30 ADEERN O=C[C@H]1CCN(c2ccccc2)C1=O 25724269 571755501 /nfs/dbraw/zinc/75/55/01/571755501.db2.gz FTDQMVFEMIXBKI-SECBINFHSA-N 0 0 189.214 1.238 10 30 ADEERN N#CCc1cccc(C2=NCCO2)c1 214445753 571755613 /nfs/dbraw/zinc/75/56/13/571755613.db2.gz NDPYAUBIVAAZEE-UHFFFAOYSA-N 0 0 186.214 1.529 10 30 ADEERN N#CCc1ccc(C2=NCCO2)cc1 214445835 571755618 /nfs/dbraw/zinc/75/56/18/571755618.db2.gz JIDRAAPRDXKGJI-UHFFFAOYSA-N 0 0 186.214 1.529 10 30 ADEERN C=CC(C=C)[C@@H](O)/C=C\C 214435581 571755638 /nfs/dbraw/zinc/75/56/38/571755638.db2.gz AYJMUARSNXHNDA-WYDVEAGSSA-N 0 0 138.210 1.912 10 30 ADEERN C=CC[P@](=O)(OCC)OCCO 38350664 571755645 /nfs/dbraw/zinc/75/56/45/571755645.db2.gz DUYZRBUSYGCVDO-LBPRGKRZSA-N 0 0 194.167 1.411 10 30 ADEERN CCCCCC[C@H](O)C#C[C@@H](C)O 38282514 571755688 /nfs/dbraw/zinc/75/56/88/571755688.db2.gz UBABGNPHQRHXAS-MNOVXSKESA-N 0 0 184.279 1.702 10 30 ADEERN CC/C(=C/N1CCCC1)C(C)=O 214440387 571755693 /nfs/dbraw/zinc/75/56/93/571755693.db2.gz KCBMUTYWJRYCFF-NTMALXAHSA-N 0 0 167.252 1.965 10 30 ADEERN N#CCc1ccc(N2C=NCC2)cc1 214412792 571755696 /nfs/dbraw/zinc/75/56/96/571755696.db2.gz JCFNVVYDFRGRLT-UHFFFAOYSA-N 0 0 185.230 1.601 10 30 ADEERN CC[C@@H](C=O)CC(=O)OC(C)(C)C 214444476 571755715 /nfs/dbraw/zinc/75/57/15/571755715.db2.gz GMZWEBICYALFBL-MRVPVSSYSA-N 0 0 186.251 1.943 10 30 ADEERN Cn1c(CC#N)cc2ccc(O)cc21 214445978 571755739 /nfs/dbraw/zinc/75/57/39/571755739.db2.gz WLKVGWSQKTYMIW-UHFFFAOYSA-N 0 0 186.214 1.950 10 30 ADEERN N#CCc1n[nH]c2cccc(O)c12 250095086 571755757 /nfs/dbraw/zinc/75/57/57/571755757.db2.gz BUSPDZWZYCGPSU-UHFFFAOYSA-N 0 0 173.175 1.335 10 30 ADEERN CC/C=C1\CO[C@H](O)C2=C1C(=O)CC2 14612120 571755804 /nfs/dbraw/zinc/75/58/04/571755804.db2.gz QUOUWQGLKHXESX-KTROKBFUSA-N 0 0 194.230 1.331 10 30 ADEERN Cc1ccc2c(c1)c(CC#N)nn2C 214414020 571755845 /nfs/dbraw/zinc/75/58/45/571755845.db2.gz RTCIRGTURUKFKX-UHFFFAOYSA-N 0 0 185.230 1.948 10 30 ADEERN C#C[C@H](CC)Nc1cnnn1CC 300798588 571755869 /nfs/dbraw/zinc/75/58/69/571755869.db2.gz CPWBQLPQHHKEQC-MRVPVSSYSA-N 0 0 178.239 1.122 10 30 ADEERN COC(=O)C[C@H](C)CCC=O 38350247 571755988 /nfs/dbraw/zinc/75/59/88/571755988.db2.gz RIVRMECUVIHGMD-SSDOTTSWSA-N 0 0 158.197 1.165 10 30 ADEERN C=C(C(C)=O)[C@@H](O)CCCC 38312227 571756010 /nfs/dbraw/zinc/75/60/10/571756010.db2.gz RXMXPFFIYTXDBB-VIFPVBQESA-N 0 0 156.225 1.683 10 30 ADEERN Cc1nc2c(CC#N)cccc2n1C 214414329 571756030 /nfs/dbraw/zinc/75/60/30/571756030.db2.gz QNNGWUJVJRVHKM-UHFFFAOYSA-N 0 0 185.230 1.948 10 30 ADEERN CSCCCC=NN[C@@H](C)CO 393425604 571756050 /nfs/dbraw/zinc/75/60/50/571756050.db2.gz LTTHOUKOUINNFV-QMMMGPOBSA-N 0 0 190.312 1.086 10 30 ADEERN Cn1c(CC#N)cc2cc(O)ccc21 214446067 571756054 /nfs/dbraw/zinc/75/60/54/571756054.db2.gz ZREGELNBLRXTHF-UHFFFAOYSA-N 0 0 186.214 1.950 10 30 ADEERN Cc1cc(C)n2c(CC#N)cnc2n1 214450560 571758273 /nfs/dbraw/zinc/75/82/73/571758273.db2.gz YGOVEKDWIMFCGZ-UHFFFAOYSA-N 0 0 186.218 1.412 10 30 ADEERN COC(=O)C[C@@H](C)CCC=O 38350246 571756203 /nfs/dbraw/zinc/75/62/03/571756203.db2.gz RIVRMECUVIHGMD-ZETCQYMHSA-N 0 0 158.197 1.165 10 30 ADEERN N#CCCc1[nH]nc2cccc(O)c12 250099922 571756265 /nfs/dbraw/zinc/75/62/65/571756265.db2.gz FRKIHQXWGJOXLK-UHFFFAOYSA-N 0 0 187.202 1.725 10 30 ADEERN O=C[C@@H]1CCN(c2ccccc2)C1=O 25724263 571756308 /nfs/dbraw/zinc/75/63/08/571756308.db2.gz FTDQMVFEMIXBKI-VIFPVBQESA-N 0 0 189.214 1.238 10 30 ADEERN C=CC(C)(C)[C@H](O)/C=C(/C)CO 14822562 571756406 /nfs/dbraw/zinc/75/64/06/571756406.db2.gz MWYYRAMJPYBQNL-JGAIRUGNSA-N 0 0 170.252 1.498 10 30 ADEERN N#CCN(CC(F)F)CC1CC1 687798767 571756415 /nfs/dbraw/zinc/75/64/15/571756415.db2.gz JFMWTLMPCUCAIG-UHFFFAOYSA-N 0 0 174.194 1.487 10 30 ADEERN C=C[C@@H](C(=C)C)[C@H](O)C(C)(C)O 15121258 571756455 /nfs/dbraw/zinc/75/64/55/571756455.db2.gz LIAJPRXDHOZJHW-IUCAKERBSA-N 0 0 170.252 1.497 10 30 ADEERN N#CCc1cnoc1Br 214467345 571756475 /nfs/dbraw/zinc/75/64/75/571756475.db2.gz AAXMMRMTXXMIBH-UHFFFAOYSA-N 0 0 186.996 1.503 10 30 ADEERN CCCC(=O)O[C@H](C#N)C(C)C 393335296 571756494 /nfs/dbraw/zinc/75/64/94/571756494.db2.gz WSWYLIBDNMVVAC-MRVPVSSYSA-N 0 0 169.224 1.878 10 30 ADEERN CC(O)=CC(=O)c1ccncc1 14983525 571756508 /nfs/dbraw/zinc/75/65/08/571756508.db2.gz BKBUSWFMLIEBFW-VOTSOKGWSA-N 0 0 163.176 1.726 10 30 ADEERN C=C[C@H]([C@H](O)C(=C)C)C(C)(C)O 15121245 571756569 /nfs/dbraw/zinc/75/65/69/571756569.db2.gz MNNUMABXOYEVSY-RKDXNWHRSA-N 0 0 170.252 1.497 10 30 ADEERN CC[C@](O)(/C=C/C(C)=O)C(C)C 15205019 571756573 /nfs/dbraw/zinc/75/65/73/571756573.db2.gz NJGRAROLUOYDRP-FGEFZZPRSA-N 0 0 170.252 1.929 10 30 ADEERN N#CCc1cnc(Br)o1 214467493 571756616 /nfs/dbraw/zinc/75/66/16/571756616.db2.gz XXCCTFBQBQLNKU-UHFFFAOYSA-N 0 0 186.996 1.503 10 30 ADEERN C=C[C@H](C(=C)C)[C@H](O)C(C)(C)O 15121257 571756670 /nfs/dbraw/zinc/75/66/70/571756670.db2.gz LIAJPRXDHOZJHW-BDAKNGLRSA-N 0 0 170.252 1.497 10 30 ADEERN CCc1cc2ncc(CC#N)cn2n1 214451777 571756740 /nfs/dbraw/zinc/75/67/40/571756740.db2.gz QRFMRSIOABNGLH-UHFFFAOYSA-N 0 0 186.218 1.358 10 30 ADEERN CCc1nc2ncccn2c1CC#N 214450480 571756756 /nfs/dbraw/zinc/75/67/56/571756756.db2.gz ROVRZXXILNPPDM-UHFFFAOYSA-N 0 0 186.218 1.358 10 30 ADEERN COc1ccc2c(CC#N)c[nH]c2n1 214475602 571756797 /nfs/dbraw/zinc/75/67/97/571756797.db2.gz XCQNMXPCONNIFX-UHFFFAOYSA-N 0 0 187.202 1.638 10 30 ADEERN C#CCCCC[C@H](O)C1CC1 70779362 571756835 /nfs/dbraw/zinc/75/68/35/571756835.db2.gz RFVIAXOGGSKWGU-JTQLQIEISA-N 0 0 152.237 1.951 10 30 ADEERN CC#CC#CC#CC/C=C/CCCO 14772167 571756853 /nfs/dbraw/zinc/75/68/53/571756853.db2.gz DEFYCTYBTIYASV-MDZDMXLPSA-N 0 0 186.254 1.735 10 30 ADEERN C=CC[C@@H]1C(O)=CC(=O)[C@@H]1C 205112986 571756858 /nfs/dbraw/zinc/75/68/58/571756858.db2.gz FZUBIJJIBRMUED-RQJHMYQMSA-N 0 0 152.193 1.839 10 30 ADEERN Cc1nc2ncc([C@H](C)C#N)cn2n1 214476404 571756861 /nfs/dbraw/zinc/75/68/61/571756861.db2.gz PIWXXRFQGOUJPD-ZCFIWIBFSA-N 0 0 187.206 1.060 10 30 ADEERN Cc1ccc(C#CCO)cc1[N+](=O)[O-] 141578449 571756867 /nfs/dbraw/zinc/75/68/67/571756867.db2.gz PZFRNHSVYKKKEB-UHFFFAOYSA-N 0 0 191.186 1.247 10 30 ADEERN COc1ccc2cc(CC#N)[nH]c2n1 214475514 571756890 /nfs/dbraw/zinc/75/68/90/571756890.db2.gz GHQOVSBVHWZOIQ-UHFFFAOYSA-N 0 0 187.202 1.638 10 30 ADEERN COc1nccc2cc(CC#N)[nH]c12 214475682 571756917 /nfs/dbraw/zinc/75/69/17/571756917.db2.gz AEODNTMIYVRISQ-UHFFFAOYSA-N 0 0 187.202 1.638 10 30 ADEERN C=CCOC(=O)NCCCCC#N 141620877 571756945 /nfs/dbraw/zinc/75/69/45/571756945.db2.gz LBBIXOYPFWCYNS-UHFFFAOYSA-N 0 0 182.223 1.592 10 30 ADEERN Cc1cc2ncc([C@H](C)C#N)cn2n1 214451608 571757022 /nfs/dbraw/zinc/75/70/22/571757022.db2.gz HBHAKNKJZWLPJC-SSDOTTSWSA-N 0 0 186.218 1.665 10 30 ADEERN O=C[C@H]1CCC[C@@H]1O[C@@H]1CCCCO1 205109078 571757062 /nfs/dbraw/zinc/75/70/62/571757062.db2.gz LAHVPIKTYRFEDX-OUAUKWLOSA-N 0 0 198.262 1.897 10 30 ADEERN NN=Cc1ccc2c(c1)CCCC2 379365930 571757108 /nfs/dbraw/zinc/75/71/08/571757108.db2.gz QKEDMTNMVBIODC-UHFFFAOYSA-N 0 0 174.247 1.858 10 30 ADEERN Cc1nc2cc(CC#N)[nH]c2nc1C 214450809 571757224 /nfs/dbraw/zinc/75/72/24/571757224.db2.gz LRWSKNJBTSYIOM-UHFFFAOYSA-N 0 0 186.218 1.641 10 30 ADEERN Cc1cnc2nc([C@@H](C)C#N)nn2c1 214476212 571757266 /nfs/dbraw/zinc/75/72/66/571757266.db2.gz HFLGCCARQQLVDW-ZETCQYMHSA-N 0 0 187.206 1.060 10 30 ADEERN C#CCCCC[C@@H](O)C1CC1 70779365 571757287 /nfs/dbraw/zinc/75/72/87/571757287.db2.gz RFVIAXOGGSKWGU-SNVBAGLBSA-N 0 0 152.237 1.951 10 30 ADEERN Cc1cc2ncc([C@@H](C)C#N)cn2n1 214451551 571757344 /nfs/dbraw/zinc/75/73/44/571757344.db2.gz HBHAKNKJZWLPJC-ZETCQYMHSA-N 0 0 186.218 1.665 10 30 ADEERN C=C[C@H]([C@@H](O)C(=C)C)C(C)(C)O 15121246 571757508 /nfs/dbraw/zinc/75/75/08/571757508.db2.gz MNNUMABXOYEVSY-BDAKNGLRSA-N 0 0 170.252 1.497 10 30 ADEERN C=CC(C=C)C(=C)CO 205161251 571757567 /nfs/dbraw/zinc/75/75/67/571757567.db2.gz MGLKNVOCXWGBPE-UHFFFAOYSA-N 0 0 124.183 1.523 10 30 ADEERN Cc1ncnc2c1c(CC#N)cn2C 214450890 571757600 /nfs/dbraw/zinc/75/76/00/571757600.db2.gz CDWYJAYXDVAHTQ-UHFFFAOYSA-N 0 0 186.218 1.343 10 30 ADEERN C=C(C)[C@H](OCOC)[C@@H](C)CO 214471071 571757611 /nfs/dbraw/zinc/75/76/11/571757611.db2.gz GELFQNNMXZPXBK-IUCAKERBSA-N 0 0 174.240 1.180 10 30 ADEERN C#C[C@H](O)[C@@H](C)[C@H](O)CC(C)C 141553159 571757648 /nfs/dbraw/zinc/75/76/48/571757648.db2.gz OWOMMSUWHUGACI-KXUCPTDWSA-N 0 0 170.252 1.024 10 30 ADEERN CC[C@@H]1CC/C(=N\O)C1=O 205152983 571757650 /nfs/dbraw/zinc/75/76/50/571757650.db2.gz HRWFUIVFEFVBLQ-KITRQZPWSA-N 0 0 141.170 1.206 10 30 ADEERN C=C(CO)[C@H](C)C(O)(CC)CC 38434082 571757655 /nfs/dbraw/zinc/75/76/55/571757655.db2.gz CDGAENCTZFUPPZ-VIFPVBQESA-N 0 0 172.268 1.722 10 30 ADEERN C=C[C@@H]([C@H](O)C(=C)C)C(C)(C)O 15121247 571757656 /nfs/dbraw/zinc/75/76/56/571757656.db2.gz MNNUMABXOYEVSY-DTWKUNHWSA-N 0 0 170.252 1.497 10 30 ADEERN C/C=C\C#CC#CC[C@H](O)CC 14825648 571757658 /nfs/dbraw/zinc/75/76/58/571757658.db2.gz WDXUQEBLAOJDSO-USEMIUTHSA-N 0 0 162.232 1.730 10 30 ADEERN Cc1nc2ncc([C@@H](C)C#N)cn2n1 214476349 571757681 /nfs/dbraw/zinc/75/76/81/571757681.db2.gz PIWXXRFQGOUJPD-LURJTMIESA-N 0 0 187.206 1.060 10 30 ADEERN C#C/C=C/CC#C/C=C\CO 214468776 571757682 /nfs/dbraw/zinc/75/76/82/571757682.db2.gz VXQBVLOYWQXRQK-QLEWIDJOSA-N 0 0 146.189 1.118 10 30 ADEERN Cc1ncc2c(n1)c(CC#N)cn2C 214451222 571757690 /nfs/dbraw/zinc/75/76/90/571757690.db2.gz ZFLZWJZRBKCWSI-UHFFFAOYSA-N 0 0 186.218 1.343 10 30 ADEERN Cc1ncnc2c(CC#N)cn(C)c12 214451125 571757717 /nfs/dbraw/zinc/75/77/17/571757717.db2.gz LWZYMRNDVMXKRA-UHFFFAOYSA-N 0 0 186.218 1.343 10 30 ADEERN C#C/C=C\CC#C/C=C\CO 214468718 571757729 /nfs/dbraw/zinc/75/77/29/571757729.db2.gz VXQBVLOYWQXRQK-JYKTZQBOSA-N 0 0 146.189 1.118 10 30 ADEERN C=C(C)C[C@@H](O)/C=C/C(C)(C)O 15120366 571757775 /nfs/dbraw/zinc/75/77/75/571757775.db2.gz ZBTGPMOUTUVXJH-CYNONHLPSA-N 0 0 170.252 1.641 10 30 ADEERN CC(C)C1CC(=O)C(=O)C1 205104491 571757840 /nfs/dbraw/zinc/75/78/40/571757840.db2.gz HJNJSDSSHSURQS-ZCFIWIBFSA-N 0 0 140.182 1.673 10 30 ADEERN C#CC[C@H](CC)Nc1nc(C)no1 233864168 571757855 /nfs/dbraw/zinc/75/78/55/571757855.db2.gz WTDYJEPQHCFFGC-QMMMGPOBSA-N 0 0 179.223 1.592 10 30 ADEERN CCc1cn2cc(CC#N)cnc2n1 214450649 571757937 /nfs/dbraw/zinc/75/79/37/571757937.db2.gz XZZNNSCUGXUWPB-UHFFFAOYSA-N 0 0 186.218 1.358 10 30 ADEERN C#CCCC(=O)[C@@H](C)OCC 70827593 571758016 /nfs/dbraw/zinc/75/80/16/571758016.db2.gz SDYRTVCIUPDKEP-MRVPVSSYSA-N 0 0 154.209 1.394 10 30 ADEERN C=CC[C@H]1C(O)=CC(=O)[C@H]1C 205113030 571758108 /nfs/dbraw/zinc/75/81/08/571758108.db2.gz FZUBIJJIBRMUED-NKWVEPMBSA-N 0 0 152.193 1.839 10 30 ADEERN C#C/C=C\CC#C/C=C/CO 214468824 571758111 /nfs/dbraw/zinc/75/81/11/571758111.db2.gz VXQBVLOYWQXRQK-VHPFQHCPSA-N 0 0 146.189 1.118 10 30 ADEERN 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HEKSXXAEZJGRJU-IVGLGHLBSA-N 0 0 124.183 1.337 10 30 ADEERN C=C(C)C(=C)C[C@H](O)C(=O)OC 38949492 571777225 /nfs/dbraw/zinc/77/72/25/571777225.db2.gz JTUGDRHLGFBOLF-QMMMGPOBSA-N 0 0 170.208 1.043 10 30 ADEERN C[C@]1(C=O)CCC=CO1 1626899 571777252 /nfs/dbraw/zinc/77/72/52/571777252.db2.gz GUCKSVXZYWXOCH-SSDOTTSWSA-N 0 0 126.155 1.268 10 30 ADEERN CCCCC#C[C@]1(O)CCCC[C@@H]1O 220691957 571777287 /nfs/dbraw/zinc/77/72/87/571777287.db2.gz DWLBYQFZDPZTHE-RYUDHWBXSA-N 0 0 196.290 1.846 10 30 ADEERN CC(=CC(=O)CCCO)NC(C)(C)C 38916841 571777312 /nfs/dbraw/zinc/77/73/12/571777312.db2.gz QKQPPNPEOPWRJH-HJWRWDBZSA-N 0 0 199.294 1.620 10 30 ADEERN CN(C)[C@H](C#N)c1ccc(C#N)cc1 37354836 571777360 /nfs/dbraw/zinc/77/73/60/571777360.db2.gz NNRFIQQBOSEGGJ-LLVKDONJSA-N 0 0 185.230 1.685 10 30 ADEERN C=C(C(=O)OC1CCCCC1)[C@@H](C)O 38916813 571777512 /nfs/dbraw/zinc/77/75/12/571777512.db2.gz HXZURGCVNKSFOY-SECBINFHSA-N 0 0 198.262 1.799 10 30 ADEERN Cc1cc(C)c2c(n1)C(=O)C=CC2=O 1583450 571777532 /nfs/dbraw/zinc/77/75/32/571777532.db2.gz GWHILZONOPRFRA-UHFFFAOYSA-N 0 0 187.198 1.634 10 30 ADEERN C#CC(Cl)(Cl)Cl 113265779 571777542 /nfs/dbraw/zinc/77/75/42/571777542.db2.gz RDODYSIMUILJTM-UHFFFAOYSA-N 0 0 143.400 1.990 10 30 ADEERN CO/C(C)=C1/C(=O)[C@@H]2CC[C@H]1C[C@@H]2O 38950899 571777597 /nfs/dbraw/zinc/77/75/97/571777597.db2.gz NIDGKMPAXAXKHJ-CUMONTTCSA-N 0 0 196.246 1.267 10 30 ADEERN C[C@@H](C#N)N(C)CCCc1cnoc1 687721549 571777606 /nfs/dbraw/zinc/77/76/06/571777606.db2.gz TXALHLSKZHTXCQ-VIFPVBQESA-N 0 0 193.250 1.451 10 30 ADEERN C=C(C)C(=O)NCc1ccc(O)cc1 145099682 571777609 /nfs/dbraw/zinc/77/76/09/571777609.db2.gz JTTQHULDOYENAI-UHFFFAOYSA-N 0 0 191.230 1.585 10 30 ADEERN C[C@@](C#N)(C1CC1)N1CCCC1 37355482 571777686 /nfs/dbraw/zinc/77/76/86/571777686.db2.gz RGUJRGJJGITCDZ-SNVBAGLBSA-N 0 0 164.252 1.774 10 30 ADEERN O=CC[C@@H]1C(=O)C[C@H]2CCC[C@@H]12 1622247 571777814 /nfs/dbraw/zinc/77/78/14/571777814.db2.gz CXUWTFVRSNMVAF-HLTSFMKQSA-N 0 0 166.220 1.581 10 30 ADEERN 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HXVXIYMUKZSRIV-MIMYLULJSA-N 0 0 176.215 1.235 10 30 ADEERN CN([C@H]1CCC[C@H]1O)C1(C#N)CCC1 687721767 571778747 /nfs/dbraw/zinc/77/87/47/571778747.db2.gz ANZGKSZTYVRBAS-VHSXEESVSA-N 0 0 194.278 1.278 10 30 ADEERN C=C1C(=O)C[C@]23CCC[C@]12C[C@@H](O)C3 1618341 571779095 /nfs/dbraw/zinc/77/90/95/571779095.db2.gz IZGISEADGNHGAL-WCQGTBRESA-N 0 0 192.258 1.827 10 30 ADEERN C#CC[C@H](NN)[C@H](C)CCCC 301009315 571779115 /nfs/dbraw/zinc/77/91/15/571779115.db2.gz ZPKPABRRUYMNPC-ZJUUUORDSA-N 0 0 168.284 1.668 10 30 ADEERN C=C1C(=O)c2[nH]ccc2C(=O)C1OC 1611337 571779127 /nfs/dbraw/zinc/77/91/27/571779127.db2.gz QAZPFNOPLWVBJV-UHFFFAOYSA-N 0 0 191.186 1.314 10 30 ADEERN C#C[C@H](NCc1ncc[nH]1)C(C)C 301008135 571779159 /nfs/dbraw/zinc/77/91/59/571779159.db2.gz YGEJXPMMJLVCOF-VIFPVBQESA-N 0 0 177.251 1.157 10 30 ADEERN CC1(C)CC(=O)C(=O)C(=O)C1 1590333 571779297 /nfs/dbraw/zinc/77/92/97/571779297.db2.gz QSPUPVWFFOWFNM-UHFFFAOYSA-N 0 0 154.165 1.479 10 30 ADEERN N#CC(C#N)Cc1cccs1 1602998 571779467 /nfs/dbraw/zinc/77/94/67/571779467.db2.gz WUMYBKBHTJXKPV-UHFFFAOYSA-N 0 0 162.217 1.954 10 30 ADEERN C[C@H]1CCC(=O)C(=C2NCCCN2)C1 1616479 571779491 /nfs/dbraw/zinc/77/94/91/571779491.db2.gz PIHMOOUIFWSXNC-QMMMGPOBSA-N 0 0 194.278 1.170 10 30 ADEERN CN/N=C/c1ccc(OC)cc1 1631276 571779516 /nfs/dbraw/zinc/77/95/16/571779516.db2.gz ZEZIUZIVGHGXSW-YRNVUSSQSA-N 0 0 164.208 1.249 10 30 ADEERN CCN(C)C(=O)N(CC#N)C1CC1 335585078 571779628 /nfs/dbraw/zinc/77/96/28/571779628.db2.gz UKURFZBZBIIWFX-UHFFFAOYSA-N 0 0 181.239 1.046 10 30 ADEERN C#C[C@@H](C)Oc1cc(N)nc(CC)n1 234147069 571779726 /nfs/dbraw/zinc/77/97/26/571779726.db2.gz OLZMKJVQNKUGIU-SSDOTTSWSA-N 0 0 191.234 1.022 10 30 ADEERN C=C(C)CCn1c(C(=O)[O-])c[nH+]c1C 169054515 571779823 /nfs/dbraw/zinc/77/98/23/571779823.db2.gz HNSHXTPLLOIYAO-UHFFFAOYSA-N 0 0 194.234 1.856 10 30 ADEERN O=CCc1ccc(C2OCCO2)o1 116842993 571781525 /nfs/dbraw/zinc/78/15/25/571781525.db2.gz BTPBYEFQPDLERI-UHFFFAOYSA-N 0 0 182.175 1.066 10 30 ADEERN C=C(C)[C@H](O)[C@](C)(CC)OC 234144810 571779945 /nfs/dbraw/zinc/77/99/45/571779945.db2.gz JAGXEXFODUFZBE-IUCAKERBSA-N 0 0 158.241 1.739 10 30 ADEERN O=C[C@H]1CCCCC[C@H](C=O)C1 116849766 571780013 /nfs/dbraw/zinc/78/00/13/571780013.db2.gz KQXLGVBQCWLSLL-UWVGGRQHSA-N 0 0 168.236 1.971 10 30 ADEERN CC[C@H](C#N)N[C@@]1(C)CCO[C@@H]1C 233889888 571780218 /nfs/dbraw/zinc/78/02/18/571780218.db2.gz FSJQJEMDLBJNLC-BBBLOLIVSA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@@H](O)C(=O)C1=COCCC1 233892904 571781537 /nfs/dbraw/zinc/78/15/37/571781537.db2.gz PWUGCADQJHIIIQ-MRVPVSSYSA-N 0 0 170.208 1.021 10 30 ADEERN CN([C@H]1CCC[C@@H]1O)C1(C#N)CCC1 687721766 571780344 /nfs/dbraw/zinc/78/03/44/571780344.db2.gz ANZGKSZTYVRBAS-UWVGGRQHSA-N 0 0 194.278 1.278 10 30 ADEERN O=C[C@@H]1CCCC[C@@H](C=O)CC1 116849830 571781541 /nfs/dbraw/zinc/78/15/41/571781541.db2.gz WTNONHWHPOSNKJ-NXEZZACHSA-N 0 0 168.236 1.971 10 30 ADEERN CN/N=C/c1cccc(OC)c1OC 1689427 571780415 /nfs/dbraw/zinc/78/04/15/571780415.db2.gz HAUQKLVPMAJNCZ-KPKJPENVSA-N 0 0 194.234 1.257 10 30 ADEERN CC(C)[C@H](C)C1=CC(=O)C=CC1=O 1654156 571780476 /nfs/dbraw/zinc/78/04/76/571780476.db2.gz IZCFYTBQHBEGIE-QMMMGPOBSA-N 0 0 178.231 1.913 10 30 ADEERN C#C[C@@H](CC)N[C@@H](C)CC#N 233889193 571780492 /nfs/dbraw/zinc/78/04/92/571780492.db2.gz SKMDWMQYSWCKQJ-IUCAKERBSA-N 0 0 150.225 1.290 10 30 ADEERN O=C(C=C(O)C1CC1)C1CC1 687721897 571780606 /nfs/dbraw/zinc/78/06/06/571780606.db2.gz JOZBGIPYBIBOQP-YVMONPNESA-N 0 0 152.193 1.817 10 30 ADEERN CCCCC[C@H]1O[C@H]1C(C)=O 39070234 571780642 /nfs/dbraw/zinc/78/06/42/571780642.db2.gz QSBATKPBRAWDHQ-BDAKNGLRSA-N 0 0 156.225 1.923 10 30 ADEERN Cc1nn(CCC#N)c(Cl)c1CO 37469803 571780686 /nfs/dbraw/zinc/78/06/86/571780686.db2.gz YVDDFGNUSFZOLA-UHFFFAOYSA-N 0 0 199.641 1.251 10 30 ADEERN C=C[C@@H]1CN(C)C(=O)/C1=C/C 221139307 571780694 /nfs/dbraw/zinc/78/06/94/571780694.db2.gz PIYUMVQYLDRITF-KBUNYLKBSA-N 0 0 151.209 1.207 10 30 ADEERN C#C[C@@H](NCc1ncc[nH]1)C(C)C 301008134 571780722 /nfs/dbraw/zinc/78/07/22/571780722.db2.gz YGEJXPMMJLVCOF-SECBINFHSA-N 0 0 177.251 1.157 10 30 ADEERN N#CCC(=O)CCC(F)(F)F 116844020 571780774 /nfs/dbraw/zinc/78/07/74/571780774.db2.gz SIJMGIQRKGZEEX-UHFFFAOYSA-N 0 0 165.114 1.812 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCO[C@@H](C)C1 233890715 571780799 /nfs/dbraw/zinc/78/07/99/571780799.db2.gz PBQAGCYSHYUCGK-AEJSXWLSSA-N 0 0 182.267 1.446 10 30 ADEERN C#CC[C@@H](NN)[C@@H](C)CCCC 301009313 571780847 /nfs/dbraw/zinc/78/08/47/571780847.db2.gz ZPKPABRRUYMNPC-VHSXEESVSA-N 0 0 168.284 1.668 10 30 ADEERN O=C1C=Cc2cscc21 1655373 571780860 /nfs/dbraw/zinc/78/08/60/571780860.db2.gz KVCZYLMNMFQLIH-UHFFFAOYSA-N 0 0 136.175 1.958 10 30 ADEERN C#C[C@H](C)Oc1cc(N)nc(CC)n1 234147027 571781145 /nfs/dbraw/zinc/78/11/45/571781145.db2.gz OLZMKJVQNKUGIU-ZETCQYMHSA-N 0 0 191.234 1.022 10 30 ADEERN C=CCSC(=S)OC 1676168 571781327 /nfs/dbraw/zinc/78/13/27/571781327.db2.gz VCWFVLZBGFSHGH-UHFFFAOYSA-N 0 0 148.252 1.837 10 30 ADEERN CC(S)S 78566363 571781344 /nfs/dbraw/zinc/78/13/44/571781344.db2.gz DHBXNPKRAUYBTH-UHFFFAOYSA-N 0 0 94.204 1.192 10 30 endogenous,in-man ADEERN C#CC[C@@H](NN)[C@H](C)CCCC 301009310 571781366 /nfs/dbraw/zinc/78/13/66/571781366.db2.gz ZPKPABRRUYMNPC-NXEZZACHSA-N 0 0 168.284 1.668 10 30 ADEERN C#C[C@@H](CC)NC(=O)[C@H]1C[C@@H]1C 233891634 571781389 /nfs/dbraw/zinc/78/13/89/571781389.db2.gz GHRWYQCRPHICLD-CIUDSAMLSA-N 0 0 165.236 1.170 10 30 ADEERN C#CC[C@H](NN)[C@@H](C)CCCC 301009312 571781419 /nfs/dbraw/zinc/78/14/19/571781419.db2.gz ZPKPABRRUYMNPC-UWVGGRQHSA-N 0 0 168.284 1.668 10 30 ADEERN C#C[C@@H](CC)NC(=O)N1CCCCC1 233889524 571781641 /nfs/dbraw/zinc/78/16/41/571781641.db2.gz IECXVGCSEFCSCW-JTQLQIEISA-N 0 0 194.278 1.594 10 30 ADEERN O=C[C@H]1CCCC[C@@H](C=O)CC1 116849825 571781715 /nfs/dbraw/zinc/78/17/15/571781715.db2.gz WTNONHWHPOSNKJ-AOOOYVTPSA-N 0 0 168.236 1.971 10 30 ADEERN CCCCC[C@@H]1O[C@@H]1C(C)=O 39070221 571781789 /nfs/dbraw/zinc/78/17/89/571781789.db2.gz QSBATKPBRAWDHQ-DTWKUNHWSA-N 0 0 156.225 1.923 10 30 ADEERN N#CCCCN1CC(C(F)F)C1 687721917 571781828 /nfs/dbraw/zinc/78/18/28/571781828.db2.gz FWHVMZZYVBSVJL-UHFFFAOYSA-N 0 0 174.194 1.487 10 30 ADEERN N#CCn1cnc2c(Cl)ncnc21 1663972 571781835 /nfs/dbraw/zinc/78/18/35/571781835.db2.gz WKOBFZAMMQPRDZ-UHFFFAOYSA-N 0 0 193.597 1.003 10 30 ADEERN N#CC[C@@H]1CCC[C@@H](CO)C1 143072706 571783347 /nfs/dbraw/zinc/78/33/47/571783347.db2.gz BSQIGTBPCXKKMI-DTWKUNHWSA-N 0 0 153.225 1.699 10 30 ADEERN O=CC1CCCC(C=O)CCC1 116849797 571781921 /nfs/dbraw/zinc/78/19/21/571781921.db2.gz YGGMNXBFEVUBKT-UHFFFAOYSA-N 0 0 168.236 1.971 10 30 ADEERN O=C[C@H]1CCCC[C@H](C=O)CC1 116849828 571781947 /nfs/dbraw/zinc/78/19/47/571781947.db2.gz WTNONHWHPOSNKJ-UWVGGRQHSA-N 0 0 168.236 1.971 10 30 ADEERN CO/N=C/c1ccc([N+](=O)[O-])cc1 1659972 571781955 /nfs/dbraw/zinc/78/19/55/571781955.db2.gz ONZBYRQWJOKYPR-RMKNXTFCSA-N 0 0 180.163 1.575 10 30 ADEERN O=C[C@H]1CCCCC[C@@H](C=O)C1 116849763 571781989 /nfs/dbraw/zinc/78/19/89/571781989.db2.gz KQXLGVBQCWLSLL-AOOOYVTPSA-N 0 0 168.236 1.971 10 30 ADEERN CN[C@](C)(C#N)CSc1ncc[nH]1 234436055 571781796 /nfs/dbraw/zinc/78/17/96/571781796.db2.gz YPTJAAUHSVWQON-MRVPVSSYSA-N 0 0 196.279 1.003 10 30 ADEERN N#CCCCN1C[C@H](F)[C@H](F)C1 335592461 571782137 /nfs/dbraw/zinc/78/21/37/571782137.db2.gz VPXHXLKIHCCKDA-OCAPTIKFSA-N 0 0 174.194 1.282 10 30 ADEERN O=C[C@@H]1CCCCC[C@@H](C=O)C1 116849767 571782158 /nfs/dbraw/zinc/78/21/58/571782158.db2.gz KQXLGVBQCWLSLL-NXEZZACHSA-N 0 0 168.236 1.971 10 30 ADEERN C=C[C@H](C)ON[C@@H](C)C(=O)OCC 401082726 571782231 /nfs/dbraw/zinc/78/22/31/571782231.db2.gz WYAYTUVEESEBLG-YUMQZZPRSA-N 0 0 187.239 1.034 10 30 ADEERN N#Cc1nc2cscc2nc1C#N 143092829 571782498 /nfs/dbraw/zinc/78/24/98/571782498.db2.gz IMEZAVKJMLHUIA-UHFFFAOYSA-N 0 0 186.199 1.435 10 30 ADEERN N#CC[C@H]1CCC[C@@H](CO)C1 143072510 571782524 /nfs/dbraw/zinc/78/25/24/571782524.db2.gz BSQIGTBPCXKKMI-RKDXNWHRSA-N 0 0 153.225 1.699 10 30 ADEERN C[C@@H](O)CC[C@H](CCC#N)[N+](=O)[O-] 143172060 571782613 /nfs/dbraw/zinc/78/26/13/571782613.db2.gz KTWJJOZGHSLYGJ-SFYZADRCSA-N 0 0 186.211 1.096 10 30 ADEERN C#CCC(=O)[C@@H](CCC)OC 131926144 571782680 /nfs/dbraw/zinc/78/26/80/571782680.db2.gz JNMPXBOHRYCKRA-SECBINFHSA-N 0 0 154.209 1.394 10 30 ADEERN C(=NN1CCCCC1)c1cc[nH]c1 379388317 571782695 /nfs/dbraw/zinc/78/26/95/571782695.db2.gz JGXDTYKRVJLUFB-UHFFFAOYSA-N 0 0 177.251 1.835 10 30 ADEERN N#Cc1cc(-c2cc[nH]n2)ccn1 143095892 571782740 /nfs/dbraw/zinc/78/27/40/571782740.db2.gz UABBRMGEUAIYER-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN CN(C(=O)NCCC#N)C1CCC1 335592563 571782771 /nfs/dbraw/zinc/78/27/71/571782771.db2.gz KQYDVKBXALSKDO-UHFFFAOYSA-N 0 0 181.239 1.094 10 30 ADEERN CC[C@H](C#N)N[C@]1(C)CCO[C@@H]1C 233893589 571782816 /nfs/dbraw/zinc/78/28/16/571782816.db2.gz FSJQJEMDLBJNLC-OPRDCNLKSA-N 0 0 182.267 1.446 10 30 ADEERN Nc1cncc(CS)c1 169088512 571782853 /nfs/dbraw/zinc/78/28/53/571782853.db2.gz OQLOVNLQEUPRQS-UHFFFAOYSA-N 0 0 140.211 1.094 10 30 ADEERN CCc1c(O)cc(C)oc1=O 1716030 571782855 /nfs/dbraw/zinc/78/28/55/571782855.db2.gz BUJWFHMXUXMBEQ-ZCFIWIBFSA-N 0 0 154.165 1.042 10 30 ADEERN C=CCC1=C(OC)CCC1=O 140182676 571785847 /nfs/dbraw/zinc/78/58/47/571785847.db2.gz VCBUVOCGIAACAP-UHFFFAOYSA-N 0 0 152.193 1.826 10 30 ADEERN C=C[C@H]1CN(C)C(=O)/C1=C/C 221139361 571783081 /nfs/dbraw/zinc/78/30/81/571783081.db2.gz PIYUMVQYLDRITF-QAZRXNLGSA-N 0 0 151.209 1.207 10 30 ADEERN C=C[C@@H](C)ON[C@@H](C)C(=O)OCC 401082723 571783103 /nfs/dbraw/zinc/78/31/03/571783103.db2.gz WYAYTUVEESEBLG-SFYZADRCSA-N 0 0 187.239 1.034 10 30 ADEERN COCOc1cccc(CC=O)c1 169076519 571783454 /nfs/dbraw/zinc/78/34/54/571783454.db2.gz MNRHIXHSBDLTSU-UHFFFAOYSA-N 0 0 180.203 1.411 10 30 ADEERN COc1ccc(C(C)=NN)cc1C 379387235 571783466 /nfs/dbraw/zinc/78/34/66/571783466.db2.gz GYSQRXABQKYIOM-UHFFFAOYSA-N 0 0 178.235 1.686 10 30 ADEERN CN(C)C=C1CCCCN=C1NC#N 1997252 571785964 /nfs/dbraw/zinc/78/59/64/571785964.db2.gz XESVQSUDOVRMKL-VQHVLOKHSA-N 0 0 192.266 1.085 10 30 ADEERN N#CCCNc1ccc2ccccc2n1 335621086 571783706 /nfs/dbraw/zinc/78/37/06/571783706.db2.gz ZXXOECAPSMGUMA-UHFFFAOYSA-N 0 0 197.241 1.982 10 30 ADEERN C=C[C@]1(O)CCCC[C@@H]1C(=C)CO 140216449 571783732 /nfs/dbraw/zinc/78/37/32/571783732.db2.gz ZYQULRWVYPFTCG-MNOVXSKESA-N 0 0 182.263 1.642 10 30 ADEERN CN1CCC(=NN2CCCCC2)C1 379388911 571783807 /nfs/dbraw/zinc/78/38/07/571783807.db2.gz KLWRLXQZEIYTSH-UHFFFAOYSA-N 0 0 181.283 1.164 10 30 ADEERN O=C[C@H]1CCCCC(=O)C1 140117434 571783849 /nfs/dbraw/zinc/78/38/49/571783849.db2.gz DDYXIFWDGWQUAD-ZETCQYMHSA-N 0 0 140.182 1.335 10 30 ADEERN C=C(C)[C@@H](O)[C@](C)(CC)OC 234149560 571783853 /nfs/dbraw/zinc/78/38/53/571783853.db2.gz JAGXEXFODUFZBE-BDAKNGLRSA-N 0 0 158.241 1.739 10 30 ADEERN C#C[C@@H](CC)N[C@H](C#N)CC 233896816 571783880 /nfs/dbraw/zinc/78/38/80/571783880.db2.gz ISIVAUIWURMRFI-IUCAKERBSA-N 0 0 150.225 1.290 10 30 ADEERN C#CCC(=O)N[C@@H]1C[C@H]2CCCC[C@H]21 712542838 571784050 /nfs/dbraw/zinc/78/40/50/571784050.db2.gz FBZCGAZHXBNDJI-GMTAPVOTSA-N 0 0 191.274 1.705 10 30 ADEERN C#CCC(=O)N[C@@H]1C[C@@H]2CCCC[C@H]21 712542839 571784058 /nfs/dbraw/zinc/78/40/58/571784058.db2.gz FBZCGAZHXBNDJI-HBNTYKKESA-N 0 0 191.274 1.705 10 30 ADEERN C=CCSCCC=O 1729233 571784109 /nfs/dbraw/zinc/78/41/09/571784109.db2.gz AXZSEPBLUIEYQI-UHFFFAOYSA-N 0 0 130.212 1.495 10 30 ADEERN CCC[C@@H](O)C1=CCCC1=O 140099854 571784131 /nfs/dbraw/zinc/78/41/31/571784131.db2.gz PZYIFRRXMZKGLB-MRVPVSSYSA-N 0 0 154.209 1.437 10 30 ADEERN CC[C@H](C)O[C@H](C)C[C@@](C)(N)C#N 687800997 571784206 /nfs/dbraw/zinc/78/42/06/571784206.db2.gz XJTUPLBZUVNQFI-IVZWLZJFSA-N 0 0 184.283 1.821 10 30 ADEERN CCc1occc1C(=O)C(C#N)C#N 234164028 571784226 /nfs/dbraw/zinc/78/42/26/571784226.db2.gz ZHANWUKMFKEIEZ-UHFFFAOYSA-N 0 0 188.186 1.688 10 30 ADEERN C#C[C@@H]([NH2+]CC(C)(C)C(=O)[O-])C(C)C 301012631 571786564 /nfs/dbraw/zinc/78/65/64/571786564.db2.gz ZAZFEVPSGOMYQI-SECBINFHSA-N 0 0 197.278 1.345 10 30 ADEERN C=C[C@H]([NH2+][C@@H]1CC[C@H](C)[C@H]1C)C(=O)[O-] 301012584 571784247 /nfs/dbraw/zinc/78/42/47/571784247.db2.gz GUTLHVYPEWHWRW-QCLAVDOMSA-N 0 0 197.278 1.650 10 30 ADEERN COC(N)=CC(=O)C(C)(C)C 1764575 571784248 /nfs/dbraw/zinc/78/42/48/571784248.db2.gz JSUCOYAWYDJVLG-ALCCZGGFSA-N 0 0 157.213 1.048 10 30 ADEERN CC[C@H](C)O[C@@H](C)C[C@@](C)(N)C#N 687800998 571784268 /nfs/dbraw/zinc/78/42/68/571784268.db2.gz XJTUPLBZUVNQFI-LPEHRKFASA-N 0 0 184.283 1.821 10 30 ADEERN C[C@H](O)CC[C@@H](CCC#N)[N+](=O)[O-] 143171466 571784296 /nfs/dbraw/zinc/78/42/96/571784296.db2.gz KTWJJOZGHSLYGJ-JGVFFNPUSA-N 0 0 186.211 1.096 10 30 ADEERN CC#CCCC(=O)[C@H](O)CC 233893046 571784307 /nfs/dbraw/zinc/78/43/07/571784307.db2.gz SAARVEAFERNQLC-MRVPVSSYSA-N 0 0 154.209 1.130 10 30 ADEERN C=CCCC[C@H](C)NC(=O)CC(C)=O 398307511 571784351 /nfs/dbraw/zinc/78/43/51/571784351.db2.gz NITAMTYKTFUQOD-VIFPVBQESA-N 0 0 197.278 1.827 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@H+](CC(C)C)C(C)C 301012567 571784352 /nfs/dbraw/zinc/78/43/52/571784352.db2.gz GTXXJSLFRCBEIU-JTQLQIEISA-N 0 0 199.294 1.992 10 30 ADEERN C#CCOCC=C(C)C 143108656 571784362 /nfs/dbraw/zinc/78/43/62/571784362.db2.gz UALZRFRMEYMLCQ-UHFFFAOYSA-N 0 0 124.183 1.602 10 30 ADEERN C=C[C@@H](NC1(C)CCC1)C(=O)OC 301011609 571784364 /nfs/dbraw/zinc/78/43/64/571784364.db2.gz GINRPCWUXJCEEI-MRVPVSSYSA-N 0 0 183.251 1.246 10 30 ADEERN C#CCC(=O)N[C@@H]1C[C@@H]2CCCC[C@@H]21 712542837 571784369 /nfs/dbraw/zinc/78/43/69/571784369.db2.gz FBZCGAZHXBNDJI-GARJFASQSA-N 0 0 191.274 1.705 10 30 ADEERN CCc1noc([C@H]2C[C@H]2C#N)n1 234165358 571784378 /nfs/dbraw/zinc/78/43/78/571784378.db2.gz XCVPCYNNKSLHTK-WDSKDSINSA-N 0 0 163.180 1.259 10 30 ADEERN CCc1occc1C(=O)CC#N 234165009 571786568 /nfs/dbraw/zinc/78/65/68/571786568.db2.gz NUCFLFPCOGWIKU-UHFFFAOYSA-N 0 0 163.176 1.938 10 30 ADEERN C=C[C@H]([NH2+][C@@H]1CC[C@@H](C)[C@H]1C)C(=O)[O-] 301012583 571784500 /nfs/dbraw/zinc/78/45/00/571784500.db2.gz GUTLHVYPEWHWRW-DOLQZWNJSA-N 0 0 197.278 1.650 10 30 ADEERN CCc1noc(C[C@H](C)C#N)n1 234158776 571784521 /nfs/dbraw/zinc/78/45/21/571784521.db2.gz HCWJOTQRKZMPFM-LURJTMIESA-N 0 0 165.196 1.334 10 30 ADEERN C=C[C@@H](/C=C/CO)CC 221077580 571784606 /nfs/dbraw/zinc/78/46/06/571784606.db2.gz RMUDMJALTFIPPA-HQZHTGGTSA-N 0 0 126.199 1.747 10 30 ADEERN O=C[C@@H]1CCCCC(=O)C1 140117283 571784678 /nfs/dbraw/zinc/78/46/78/571784678.db2.gz DDYXIFWDGWQUAD-SSDOTTSWSA-N 0 0 140.182 1.335 10 30 ADEERN C#CCC(=O)N[C@@H]1C[C@H]2CCCC[C@@H]21 712542851 571784686 /nfs/dbraw/zinc/78/46/86/571784686.db2.gz FBZCGAZHXBNDJI-OUAUKWLOSA-N 0 0 191.274 1.705 10 30 ADEERN C=CC[C@]1(CO)CCCCC1=O 221058684 571784744 /nfs/dbraw/zinc/78/47/44/571784744.db2.gz GAERGADBWDVHGL-SNVBAGLBSA-N 0 0 168.236 1.684 10 30 ADEERN C=C[C@H]([NH2+][C@@H]1CC[C@H](C)[C@@H]1C)C(=O)[O-] 301012582 571784771 /nfs/dbraw/zinc/78/47/71/571784771.db2.gz GUTLHVYPEWHWRW-AATLWQCWSA-N 0 0 197.278 1.650 10 30 ADEERN CC(=O)OCc1cccc(N)c1C#N 118851409 571784776 /nfs/dbraw/zinc/78/47/76/571784776.db2.gz YXVLLDPQZSATPG-UHFFFAOYSA-N 0 0 190.202 1.204 10 30 ADEERN C=C[C@H]1CCC[C@H]1CO 140129223 571784871 /nfs/dbraw/zinc/78/48/71/571784871.db2.gz LXGVQRGBNSVJCF-YUMQZZPRSA-N 0 0 126.199 1.581 10 30 ADEERN C=C[C@@H]([NH2+][C@@H]1CC1(C)C)C(=O)[O-] 301011532 571784921 /nfs/dbraw/zinc/78/49/21/571784921.db2.gz GHGUXNPSNPPKMA-RNFRBKRXSA-N 0 0 169.224 1.014 10 30 ADEERN O=C[C@H]1[C@@H]2C=CC[C@@H]21 1734712 571784924 /nfs/dbraw/zinc/78/49/24/571784924.db2.gz DVZTVIVLAFIUFZ-VQVTYTSYSA-N 0 0 108.140 1.007 10 30 ADEERN C#Cc1ncc(F)cc1F 37594091 571784959 /nfs/dbraw/zinc/78/49/59/571784959.db2.gz OVHJVGXCPMJIEE-UHFFFAOYSA-N 0 0 139.104 1.341 10 30 ADEERN C=CCCC(=O)[C@H](O)CC 233893094 571784993 /nfs/dbraw/zinc/78/49/93/571784993.db2.gz LVPPGDOSQHYRKU-SSDOTTSWSA-N 0 0 142.198 1.293 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@@H+](CCCC)C1CC1 301014302 571785020 /nfs/dbraw/zinc/78/50/20/571785020.db2.gz HNOWFNUZWZNOJT-SNVBAGLBSA-N 0 0 197.278 1.890 10 30 ADEERN C=C(CSc1ccccc1)C(N)=O 140234537 571785031 /nfs/dbraw/zinc/78/50/31/571785031.db2.gz ZOMMWPLFZRGADQ-UHFFFAOYSA-N 0 0 193.271 1.820 10 30 ADEERN CCc1occc1C#N 234163865 571785856 /nfs/dbraw/zinc/78/58/56/571785856.db2.gz RWJOKSCOHSGKAO-UHFFFAOYSA-N 0 0 121.139 1.714 10 30 ADEERN C=C[C@H]([NH2+][C@H]1CCCC1(C)C)C(=O)[O-] 301013561 571785199 /nfs/dbraw/zinc/78/51/99/571785199.db2.gz HCMNTLBPNNIFKP-IUCAKERBSA-N 0 0 197.278 1.794 10 30 ADEERN C=C[C@H]([NH2+]C(C)(CC)CC)C(=O)[O-] 301012043 571785247 /nfs/dbraw/zinc/78/52/47/571785247.db2.gz GLXSGZCZAIMUFI-QMMMGPOBSA-N 0 0 185.267 1.794 10 30 ADEERN CC1=CC(C)(O)C=C(C)C1=O 1873933 571785407 /nfs/dbraw/zinc/78/54/07/571785407.db2.gz ULGPAXANYFUWRP-UHFFFAOYSA-N 0 0 152.193 1.213 10 30 ADEERN C=C[C@@H]([NH2+]CC/C=C/C)C(=O)[O-] 301013608 571785450 /nfs/dbraw/zinc/78/54/50/571785450.db2.gz HERARVUPMNDHFX-RYEJSQLPSA-N 0 0 169.224 1.181 10 30 ADEERN C#C[C@H](C)CC(=O)OCC(C)(C)CO 35076172 571785455 /nfs/dbraw/zinc/78/54/55/571785455.db2.gz FMZNJTGXOWDAMV-VIFPVBQESA-N 0 0 198.262 1.208 10 30 ADEERN C=C[C@@H]([NH2+][C@H]1CCCC1(C)C)C(=O)[O-] 301013558 571785492 /nfs/dbraw/zinc/78/54/92/571785492.db2.gz HCMNTLBPNNIFKP-BDAKNGLRSA-N 0 0 197.278 1.794 10 30 ADEERN C[C@@H]1CCO[C@]2(CC=CC2=O)C1 140193887 571785593 /nfs/dbraw/zinc/78/55/93/571785593.db2.gz KCIZRNYRCPCQDG-PSASIEDQSA-N 0 0 166.220 1.701 10 30 ADEERN CCCC(=O)C=C(C)O 100217835 571785623 /nfs/dbraw/zinc/78/56/23/571785623.db2.gz PWQOIZZJCSSHEV-FNORWQNLSA-N 0 0 128.171 1.817 10 30 ADEERN C#C[C@H]([NH2+]CC(C)(C)C(=O)[O-])C(C)C 301012632 571785634 /nfs/dbraw/zinc/78/56/34/571785634.db2.gz ZAZFEVPSGOMYQI-VIFPVBQESA-N 0 0 197.278 1.345 10 30 ADEERN C[C@@H]1CCO[C@@]2(CC=CC2=O)C1 140194182 571785639 /nfs/dbraw/zinc/78/56/39/571785639.db2.gz KCIZRNYRCPCQDG-SCZZXKLOSA-N 0 0 166.220 1.701 10 30 ADEERN CCCCCNC(=O)C[C@@H](C)C#N 49805780 571785664 /nfs/dbraw/zinc/78/56/64/571785664.db2.gz RBAAVTYAVSZVQA-SECBINFHSA-N 0 0 182.267 1.843 10 30 ADEERN CCc1noc([C@H]2[C@@H](C#N)C2(C)C)n1 234165543 571785688 /nfs/dbraw/zinc/78/56/88/571785688.db2.gz SGHNWTGMFBDJPF-HTRCEHHLSA-N 0 0 191.234 1.895 10 30 ADEERN O=C(NO)c1ccc2cc[nH]c2c1 117754410 571785690 /nfs/dbraw/zinc/78/56/90/571785690.db2.gz JNAGNIUBTJWKAK-UHFFFAOYSA-N 0 0 176.175 1.287 10 30 ADEERN O=C[C@@H]1C[C@H]1[C@]12CC[C@H](C1)C2=O 140161482 571785716 /nfs/dbraw/zinc/78/57/16/571785716.db2.gz JGHGHIUOIVSFDB-JIOCBJNQSA-N 0 0 164.204 1.191 10 30 ADEERN C=C[C@H]([NH2+][C@@H]1CC[C@@H](C)[C@@H]1C)C(=O)[O-] 301012585 571785792 /nfs/dbraw/zinc/78/57/92/571785792.db2.gz GUTLHVYPEWHWRW-XFWSIPNHSA-N 0 0 197.278 1.650 10 30 ADEERN C=C[C@H](NC1(C)CCC1)C(=O)OC 301011611 571785888 /nfs/dbraw/zinc/78/58/88/571785888.db2.gz GINRPCWUXJCEEI-QMMMGPOBSA-N 0 0 183.251 1.246 10 30 ADEERN CC1(C)CC(=O)C(=O)C(C)(C)N1 27497639 571785892 /nfs/dbraw/zinc/78/58/92/571785892.db2.gz CHSTUYSOXAWJQG-UHFFFAOYSA-N 0 0 169.224 1.158 10 30 ADEERN C=C[C@@H]([NH2+][C@@H]1CCCC1(C)C)C(=O)[O-] 301013562 571785910 /nfs/dbraw/zinc/78/59/10/571785910.db2.gz HCMNTLBPNNIFKP-RKDXNWHRSA-N 0 0 197.278 1.794 10 30 ADEERN C=C[C@@H]([NH2+]C(C)(CC)CC)C(=O)[O-] 301012042 571785924 /nfs/dbraw/zinc/78/59/24/571785924.db2.gz GLXSGZCZAIMUFI-MRVPVSSYSA-N 0 0 185.267 1.794 10 30 ADEERN CC1(C)C(=O)[C@@]2(C#N)CC[C@@H]1C2 1862682 571785961 /nfs/dbraw/zinc/78/59/61/571785961.db2.gz HHIRPLGIOGJKJP-XCBNKYQSSA-N 0 0 163.220 1.905 10 30 ADEERN N#C[C@@H]1C[C@H]2CC[C@@H]1C2=O 140177388 571785986 /nfs/dbraw/zinc/78/59/86/571785986.db2.gz QFWMJTOIXSPUCW-VQVTYTSYSA-N 0 0 135.166 1.125 10 30 ADEERN O=CCCCCF 1847530 571786096 /nfs/dbraw/zinc/78/60/96/571786096.db2.gz PPKGSIILGIXOBS-UHFFFAOYSA-N 0 0 104.124 1.325 10 30 ADEERN C#C[C@@H](C)[C@H](CO)CC=C 206205416 571786123 /nfs/dbraw/zinc/78/61/23/571786123.db2.gz NLKPRHWCXRGHHO-BDAKNGLRSA-N 0 0 138.210 1.440 10 30 ADEERN C=C(C)[C@@H](O)[C@H](C)C(=O)CC 140144893 571786152 /nfs/dbraw/zinc/78/61/52/571786152.db2.gz GVYRYRHACRAUBG-VXNVDRBHSA-N 0 0 156.225 1.539 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+](CC(C)C)C(C)C 301012568 571786192 /nfs/dbraw/zinc/78/61/92/571786192.db2.gz GTXXJSLFRCBEIU-SNVBAGLBSA-N 0 0 199.294 1.992 10 30 ADEERN 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ADEERN C=C[C@H]([NH2+]C[C@@H]1CCC[C@H]1C)C(=O)[O-] 301015010 571792701 /nfs/dbraw/zinc/79/27/01/571792701.db2.gz HUYNIGCEXMRBAJ-UTLUCORTSA-N 0 0 197.278 1.651 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1[C@@H](C)CC[C@@H]1CC 301015539 571792704 /nfs/dbraw/zinc/79/27/04/571792704.db2.gz HZNYXRLCUWIYCX-LPEHRKFASA-N 0 0 197.278 1.889 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@@H+]1[C@@H](CC)CC[C@H]1C 301015538 571792756 /nfs/dbraw/zinc/79/27/56/571792756.db2.gz HZNYXRLCUWIYCX-KXUCPTDWSA-N 0 0 197.278 1.889 10 30 ADEERN C=C(C)Cn1cccc(OCC)c1=O 71501996 571792836 /nfs/dbraw/zinc/79/28/36/571792836.db2.gz TVIHIOWPAVKJTJ-UHFFFAOYSA-N 0 0 193.246 1.823 10 30 ADEERN C[C@]1(O)[C@H](C#N)COC12CCCCC2 37633277 571793101 /nfs/dbraw/zinc/79/31/01/571793101.db2.gz DGHMTNSBDMMXIM-ZJUUUORDSA-N 0 0 195.262 1.610 10 30 ADEERN O=C1/C(=N\O)Cc2ccc(Cl)cc21 116927179 571793108 /nfs/dbraw/zinc/79/31/08/571793108.db2.gz OSVSWKWPKNVUJM-FLIBITNWSA-N 0 0 195.605 1.909 10 30 ADEERN CCc1nnc(SCCC=O)o1 19779497 571793463 /nfs/dbraw/zinc/79/34/63/571793463.db2.gz IGQFUAMSPAICSN-UHFFFAOYSA-N 0 0 186.236 1.313 10 30 ADEERN CCCO[C@H]1CCCN([C@H](C)C#N)C1 249769619 571793472 /nfs/dbraw/zinc/79/34/72/571793472.db2.gz AVFFWGGEZFYXDP-MNOVXSKESA-N 0 0 196.294 1.789 10 30 ADEERN COC(OC)[C@H](C#N)Cc1ccco1 19785282 571793503 /nfs/dbraw/zinc/79/35/03/571793503.db2.gz CMAUYGKRDXVDRW-QMMMGPOBSA-N 0 0 195.218 1.581 10 30 ADEERN N#CCCN1C(=O)[C@@H]2CCCC[C@@H]21 687801266 571793505 /nfs/dbraw/zinc/79/35/05/571793505.db2.gz MLYZLNOYAWYLAW-BDAKNGLRSA-N 0 0 178.235 1.301 10 30 ADEERN N#CCCN1C(=O)[C@H]2CCCC[C@@H]21 687801268 571793588 /nfs/dbraw/zinc/79/35/88/571793588.db2.gz MLYZLNOYAWYLAW-IUCAKERBSA-N 0 0 178.235 1.301 10 30 ADEERN Cc1cc(NC2(C#N)CCC2)n[nH]1 116918228 571793616 /nfs/dbraw/zinc/79/36/16/571793616.db2.gz WSHSBYBRMHGWRQ-UHFFFAOYSA-N 0 0 176.223 1.576 10 30 ADEERN CCN(CCC#N)[C@H]1CCC[C@H]1C#N 249816102 571793665 /nfs/dbraw/zinc/79/36/65/571793665.db2.gz JEQUBRLCGFVSOU-QWRGUYRKSA-N 0 0 191.278 1.914 10 30 ADEERN CCN(CCC#N)[C@@H]1CCC[C@H]1C#N 249816105 571793701 /nfs/dbraw/zinc/79/37/01/571793701.db2.gz JEQUBRLCGFVSOU-WDEREUQCSA-N 0 0 191.278 1.914 10 30 ADEERN CC1(C)OC[C@H](CCCC=O)O1 39235078 571793754 /nfs/dbraw/zinc/79/37/54/571793754.db2.gz HOFKJAPJTNCNJQ-QMMMGPOBSA-N 0 0 172.224 1.507 10 30 ADEERN C[C@@]12CC[C@@H](C(=O)C1=O)[C@]2(C)CC#N 242539013 571793815 /nfs/dbraw/zinc/79/38/15/571793815.db2.gz JLSKWRPGSDQDKJ-BKDNQFJXSA-N 0 0 191.230 1.474 10 30 ADEERN C=CCN[C@@H]1C(=O)Nc2ccccc21 19875779 571793816 /nfs/dbraw/zinc/79/38/16/571793816.db2.gz IIIAKAAVIDROGJ-JTQLQIEISA-N 0 0 188.230 1.455 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@@H+](C)[C@@H](C)C(C)C 301017568 571793874 /nfs/dbraw/zinc/79/38/74/571793874.db2.gz IHKOCUGEJPHWTD-IUCAKERBSA-N 0 0 185.267 1.602 10 30 ADEERN CC(C)SC[C@@H](C)/C(N)=N/O 37685812 571793914 /nfs/dbraw/zinc/79/39/14/571793914.db2.gz QOUPDAJKPCIDJF-ZCFIWIBFSA-N 0 0 176.285 1.511 10 30 ADEERN CC(C)SCC/C(N)=N/O 37685808 571794125 /nfs/dbraw/zinc/79/41/25/571794125.db2.gz DXQHMFVVTVWHNS-UHFFFAOYSA-N 0 0 162.258 1.265 10 30 ADEERN O=CCCSc1nnc(C2CC2)o1 19779498 571794312 /nfs/dbraw/zinc/79/43/12/571794312.db2.gz KWLSGXPOUYPECC-UHFFFAOYSA-N 0 0 198.247 1.628 10 30 ADEERN CC1(C)CC=C(CO)C(=O)C1 27657255 571795381 /nfs/dbraw/zinc/79/53/81/571795381.db2.gz IXHCKXALNGZKDL-UHFFFAOYSA-N 0 0 154.209 1.294 10 30 ADEERN CCCO[C@@H]1CCCN([C@H](C)C#N)C1 249769617 571794503 /nfs/dbraw/zinc/79/45/03/571794503.db2.gz AVFFWGGEZFYXDP-GHMZBOCLSA-N 0 0 196.294 1.789 10 30 ADEERN COC(OC)[C@@H](C#N)Cc1ccco1 19785283 571794577 /nfs/dbraw/zinc/79/45/77/571794577.db2.gz CMAUYGKRDXVDRW-MRVPVSSYSA-N 0 0 195.218 1.581 10 30 ADEERN CN(CC(F)(F)F)C1(C#N)CCC1 687801300 571794875 /nfs/dbraw/zinc/79/48/75/571794875.db2.gz AHWZSFHVVCZLJQ-UHFFFAOYSA-N 0 0 192.184 1.927 10 30 ADEERN CC(C)N(CC#N)CC(C)(C)CO 687801316 571794894 /nfs/dbraw/zinc/79/48/94/571794894.db2.gz IFBGGIXMAJLQBK-UHFFFAOYSA-N 0 0 184.283 1.239 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H](C)C(C)C 301017565 571794914 /nfs/dbraw/zinc/79/49/14/571794914.db2.gz IHKOCUGEJPHWTD-DTWKUNHWSA-N 0 0 185.267 1.602 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CCCC[C@@H]1CC 301017756 571794952 /nfs/dbraw/zinc/79/49/52/571794952.db2.gz IMONKVRPIGYFNJ-VHSXEESVSA-N 0 0 197.278 1.890 10 30 ADEERN CCN(C[C@H](C)C#N)[C@H]1CCCC1=O 249964380 571794953 /nfs/dbraw/zinc/79/49/53/571794953.db2.gz NFNWVVGGTNPJKZ-ZJUUUORDSA-N 0 0 194.278 1.590 10 30 ADEERN CCO[C@@H]1CCCN([C@H](C)CC#N)C1 250494182 571794986 /nfs/dbraw/zinc/79/49/86/571794986.db2.gz JHASXDOPTZUFNE-GHMZBOCLSA-N 0 0 196.294 1.789 10 30 ADEERN CC[C@H](O)CNc1ccccc1C#N 37688538 571794992 /nfs/dbraw/zinc/79/49/92/571794992.db2.gz UMUZAPXVDHRXKU-JTQLQIEISA-N 0 0 190.246 1.741 10 30 ADEERN CC(C)SC[C@H](C)/C(N)=N/O 37685814 571795025 /nfs/dbraw/zinc/79/50/25/571795025.db2.gz QOUPDAJKPCIDJF-LURJTMIESA-N 0 0 176.285 1.511 10 30 ADEERN CC(C)CN[C@H](C#N)c1ccncc1 19986286 571795103 /nfs/dbraw/zinc/79/51/03/571795103.db2.gz NYXQCCVPOYOODS-LLVKDONJSA-N 0 0 189.262 1.892 10 30 ADEERN Cc1cccc(=O)n1CCCC#N 37670238 571795120 /nfs/dbraw/zinc/79/51/20/571795120.db2.gz DNLYWQRYOUDMLP-UHFFFAOYSA-N 0 0 176.219 1.461 10 30 ADEERN C=CCN[C@@H](C#N)c1ccco1 19984472 571795304 /nfs/dbraw/zinc/79/53/04/571795304.db2.gz RUMHSAMMJHNJOD-QMMMGPOBSA-N 0 0 162.192 1.620 10 30 ADEERN C#CCCN1CCCn2nccc21 687801321 571795325 /nfs/dbraw/zinc/79/53/25/571795325.db2.gz RDWSFMBIKIYRPH-UHFFFAOYSA-N 0 0 175.235 1.117 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@@H+](C)[C@H](C)C(C)C 301017562 571795328 /nfs/dbraw/zinc/79/53/28/571795328.db2.gz IHKOCUGEJPHWTD-BDAKNGLRSA-N 0 0 185.267 1.602 10 30 ADEERN N#CCc1ccc(Cl)cc1C(N)=O 116928036 571795418 /nfs/dbraw/zinc/79/54/18/571795418.db2.gz UNCVKSINVHZEAJ-UHFFFAOYSA-N 0 0 194.621 1.505 10 30 ADEERN O=CCc1nc2ccccc2o1 116956681 571795498 /nfs/dbraw/zinc/79/54/98/571795498.db2.gz LJKJVFXQZAUBAN-UHFFFAOYSA-N 0 0 161.160 1.569 10 30 ADEERN C=C[C@@H]([NH2+]C(C1CC1)C1CC1)C(=O)[O-] 301017720 571795660 /nfs/dbraw/zinc/79/56/60/571795660.db2.gz IMHYKOLNZZNYIC-SECBINFHSA-N 0 0 195.262 1.404 10 30 ADEERN Cc1cnn(CCCC#N)c1 37677260 571795788 /nfs/dbraw/zinc/79/57/88/571795788.db2.gz FZIHHDISXWJHFX-UHFFFAOYSA-N 0 0 149.197 1.495 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@@H+](C)[C@@H](C)C(C)(C)C 301017586 571795917 /nfs/dbraw/zinc/79/59/17/571795917.db2.gz IHRGACKVTPTMPY-IUCAKERBSA-N 0 0 199.294 1.992 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CCCC[C@H]1CC 301017748 571796066 /nfs/dbraw/zinc/79/60/66/571796066.db2.gz IMONKVRPIGYFNJ-NXEZZACHSA-N 0 0 197.278 1.890 10 30 ADEERN C=CCSCC(=O)Nc1nc[nH]n1 71530617 571796129 /nfs/dbraw/zinc/79/61/29/571796129.db2.gz FIZAAYIRFOOGOF-UHFFFAOYSA-N 0 0 198.251 1.312 10 30 ADEERN N#CCCN1C(=O)[C@H]2CCCC[C@H]21 687801267 571796161 /nfs/dbraw/zinc/79/61/61/571796161.db2.gz MLYZLNOYAWYLAW-DTWKUNHWSA-N 0 0 178.235 1.301 10 30 ADEERN N#CCc1ccc2c(c1)OCOC2 116931664 571796194 /nfs/dbraw/zinc/79/61/94/571796194.db2.gz LZPGSAJCDCIBBT-UHFFFAOYSA-N 0 0 175.187 1.619 10 30 ADEERN N#CCCN1C(=O)[C@@H]2CCCC[C@H]21 687801269 571796452 /nfs/dbraw/zinc/79/64/52/571796452.db2.gz MLYZLNOYAWYLAW-RKDXNWHRSA-N 0 0 178.235 1.301 10 30 ADEERN CSCCON=CC1(C)COC1 393474651 571796461 /nfs/dbraw/zinc/79/64/61/571796461.db2.gz FVDCHLRBJSZALT-UHFFFAOYSA-N 0 0 189.280 1.388 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCCC[C@H]1CC 301017760 571796478 /nfs/dbraw/zinc/79/64/78/571796478.db2.gz IMONKVRPIGYFNJ-ZJUUUORDSA-N 0 0 197.278 1.890 10 30 ADEERN CC(C)(CO)N[C@@H](C#N)c1ccco1 19984432 571796515 /nfs/dbraw/zinc/79/65/15/571796515.db2.gz UZAMZRHGZVIHQJ-QMMMGPOBSA-N 0 0 194.234 1.205 10 30 ADEERN CC(C)CN[C@H](C#N)c1ccccn1 19985396 571796620 /nfs/dbraw/zinc/79/66/20/571796620.db2.gz VYZPQPQUFQEWKW-LLVKDONJSA-N 0 0 189.262 1.892 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCCC[C@@H]1CC 301017752 571796752 /nfs/dbraw/zinc/79/67/52/571796752.db2.gz IMONKVRPIGYFNJ-UWVGGRQHSA-N 0 0 197.278 1.890 10 30 ADEERN CC(C)CN[C@@H](C#N)c1ccccn1 19985392 571796653 /nfs/dbraw/zinc/79/66/53/571796653.db2.gz VYZPQPQUFQEWKW-NSHDSACASA-N 0 0 189.262 1.892 10 30 ADEERN CC(C)CN[C@@H](C#N)c1ccncc1 19986282 571796674 /nfs/dbraw/zinc/79/66/74/571796674.db2.gz NYXQCCVPOYOODS-NSHDSACASA-N 0 0 189.262 1.892 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@H](C)C(C)(C)C 301017589 571796682 /nfs/dbraw/zinc/79/66/82/571796682.db2.gz IHRGACKVTPTMPY-RKDXNWHRSA-N 0 0 199.294 1.992 10 30 ADEERN CCO[C@H]1CCCN([C@H](C)CC#N)C1 250494184 571796707 /nfs/dbraw/zinc/79/67/07/571796707.db2.gz JHASXDOPTZUFNE-MNOVXSKESA-N 0 0 196.294 1.789 10 30 ADEERN C=C(COC(C)C)[C@@H](F)C[NH3+] 387485903 571796793 /nfs/dbraw/zinc/79/67/93/571796793.db2.gz XIPRROHMTOKGLH-QMMMGPOBSA-N 0 0 161.220 1.264 10 30 ADEERN CN(C)/C=N/c1cc(N)ccc1C#N 116900121 571796798 /nfs/dbraw/zinc/79/67/98/571796798.db2.gz RRHORSNRWODYKS-NTUHNPAUSA-N 0 0 188.234 1.362 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H](C)C(C)(C)C 301017583 571796799 /nfs/dbraw/zinc/79/67/99/571796799.db2.gz IHRGACKVTPTMPY-DTWKUNHWSA-N 0 0 199.294 1.992 10 30 ADEERN CCCN[C@@H](C#N)c1ccco1 19984448 571796848 /nfs/dbraw/zinc/79/68/48/571796848.db2.gz VXOVSDBDNSXNJZ-QMMMGPOBSA-N 0 0 164.208 1.844 10 30 ADEERN N#CCc1ccc2c(c1)COCO2 116930736 571796869 /nfs/dbraw/zinc/79/68/69/571796869.db2.gz SZXZUMROSTWBOG-UHFFFAOYSA-N 0 0 175.187 1.619 10 30 ADEERN CCN(C[C@H]1CCCO1)[C@H](C)CC#N 249807234 571796872 /nfs/dbraw/zinc/79/68/72/571796872.db2.gz FRNGLYKZOJBKLT-GHMZBOCLSA-N 0 0 196.294 1.789 10 30 ADEERN CCN(C[C@@H](C)C#N)[C@H](C)CC#N 249955986 571796889 /nfs/dbraw/zinc/79/68/89/571796889.db2.gz LFVGZLQILAJFFL-VHSXEESVSA-N 0 0 179.267 1.770 10 30 ADEERN CCN(C[C@@H](C)C#N)[C@H]1CCCC1=O 249964377 571796933 /nfs/dbraw/zinc/79/69/33/571796933.db2.gz NFNWVVGGTNPJKZ-UWVGGRQHSA-N 0 0 194.278 1.590 10 30 ADEERN C=C[C@H]([NH2+]C(C1CC1)C1CC1)C(=O)[O-] 301017724 571796959 /nfs/dbraw/zinc/79/69/59/571796959.db2.gz IMHYKOLNZZNYIC-VIFPVBQESA-N 0 0 195.262 1.404 10 30 ADEERN Cc1ccc(C)n1CCC=O 20216372 571797162 /nfs/dbraw/zinc/79/71/62/571797162.db2.gz FHVMVWYRZRRCPY-UHFFFAOYSA-N 0 0 151.209 1.694 10 30 ADEERN CC1(C)OC[C@@H](CCCC=O)O1 39235079 571797235 /nfs/dbraw/zinc/79/72/35/571797235.db2.gz HOFKJAPJTNCNJQ-MRVPVSSYSA-N 0 0 172.224 1.507 10 30 ADEERN COCCCNC1(C#N)CCCCC1 20177897 571797269 /nfs/dbraw/zinc/79/72/69/571797269.db2.gz AEJCQQGQHJCWAH-UHFFFAOYSA-N 0 0 196.294 1.839 10 30 ADEERN COCCN[C@H](C#N)c1ccco1 19984522 571797454 /nfs/dbraw/zinc/79/74/54/571797454.db2.gz JHHBVFUOSDADGC-MRVPVSSYSA-N 0 0 180.207 1.080 10 30 ADEERN COCCN[C@@H](C#N)c1ccco1 19984518 571797487 /nfs/dbraw/zinc/79/74/87/571797487.db2.gz JHHBVFUOSDADGC-QMMMGPOBSA-N 0 0 180.207 1.080 10 30 ADEERN C=C[C@@H](N[C@@H]1CC1(C)C)C(=O)OC 301020667 571797610 /nfs/dbraw/zinc/79/76/10/571797610.db2.gz KAZWZPDGEAKYDC-HTQZYQBOSA-N 0 0 183.251 1.102 10 30 ADEERN O=CCc1ccc(O)c(F)c1 116885262 571797643 /nfs/dbraw/zinc/79/76/43/571797643.db2.gz ZTZHJGFLAYYYGN-UHFFFAOYSA-N 0 0 154.140 1.273 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@H]1C(C)C 301018630 571797815 /nfs/dbraw/zinc/79/78/15/571797815.db2.gz IYNZLDRZXPSZKZ-ZJUUUORDSA-N 0 0 197.278 1.746 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H]1C(C)C 301018628 571797901 /nfs/dbraw/zinc/79/79/01/571797901.db2.gz IYNZLDRZXPSZKZ-UWVGGRQHSA-N 0 0 197.278 1.746 10 30 ADEERN C=C[C@H]([NH2+][C@@H]1CCC[C@H](C)C1)C(=O)[O-] 301018242 571797968 /nfs/dbraw/zinc/79/79/68/571797968.db2.gz ITCFSKSPZROCJW-AEJSXWLSSA-N 0 0 197.278 1.794 10 30 ADEERN C#CC[C@H](CC)[NH2+][C@H](C=C)C(=O)[O-] 301019669 571798088 /nfs/dbraw/zinc/79/80/88/571798088.db2.gz JMOFMHGTTGFWTD-DTWKUNHWSA-N 0 0 181.235 1.017 10 30 ADEERN C=C[C@H](N[C@@H]1CC1(C)C)C(=O)OC 301020668 571798118 /nfs/dbraw/zinc/79/81/18/571798118.db2.gz KAZWZPDGEAKYDC-JGVFFNPUSA-N 0 0 183.251 1.102 10 30 ADEERN CC(C)(CO)N[C@H](C#N)c1ccco1 19984436 571798242 /nfs/dbraw/zinc/79/82/42/571798242.db2.gz UZAMZRHGZVIHQJ-MRVPVSSYSA-N 0 0 194.234 1.205 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@@H]1C(C)C 301018627 571798275 /nfs/dbraw/zinc/79/82/75/571798275.db2.gz IYNZLDRZXPSZKZ-NXEZZACHSA-N 0 0 197.278 1.746 10 30 ADEERN 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571809883 /nfs/dbraw/zinc/80/98/83/571809883.db2.gz FTAQUWNVQUCVFT-BDAKNGLRSA-N 0 0 183.251 1.500 10 30 ADEERN CC[C@@H](C)CNC(=O)CC#N 3260328 571809905 /nfs/dbraw/zinc/80/99/05/571809905.db2.gz FPDYFQJTGMULMQ-SSDOTTSWSA-N 0 0 154.213 1.062 10 30 ADEERN CC[C@H](C#N)N(CC)C[C@H](C)C#N 251240420 571810021 /nfs/dbraw/zinc/81/00/21/571810021.db2.gz STBJTQQBRCAROO-NXEZZACHSA-N 0 0 179.267 1.770 10 30 ADEERN CO[C@]1(C#N)CC[C@@H](C)OC1 401391196 571810204 /nfs/dbraw/zinc/81/02/04/571810204.db2.gz KYESISLKVRKVPS-SFYZADRCSA-N 0 0 155.197 1.094 10 30 ADEERN N#Cc1cncc(OC2CCCC2)n1 401391084 571810207 /nfs/dbraw/zinc/81/02/07/571810207.db2.gz OCUUXCSIWLYNBO-UHFFFAOYSA-N 0 0 189.218 1.670 10 30 ADEERN C=CC[C@@H](C)NC=CC(=O)OC 234589828 571810308 /nfs/dbraw/zinc/81/03/08/571810308.db2.gz QJOGOXQOYIUQJR-HYDMIIDASA-N 0 0 169.224 1.227 10 30 ADEERN CC[C@H](C#N)N(CC)C[C@H]1CCCO1 251192515 571810401 /nfs/dbraw/zinc/81/04/01/571810401.db2.gz CSAFAXPDZIVONL-GHMZBOCLSA-N 0 0 196.294 1.789 10 30 ADEERN CC[C@H](C#N)N[C@H](C)[C@H]1CCCO1 251243877 571810647 /nfs/dbraw/zinc/81/06/47/571810647.db2.gz UEAJDAIOWBLRKS-OPRDCNLKSA-N 0 0 182.267 1.446 10 30 ADEERN COC(C)(C)C[C@H](C#N)NC(C)C 234594253 571810774 /nfs/dbraw/zinc/81/07/74/571810774.db2.gz UJKWAHIDTUXQCS-SECBINFHSA-N 0 0 184.283 1.692 10 30 ADEERN COC1(CC(=O)[C@@H](C)C#N)CCC1 234600087 571810827 /nfs/dbraw/zinc/81/08/27/571810827.db2.gz QGJMBJURUJZGSO-QMMMGPOBSA-N 0 0 181.235 1.674 10 30 ADEERN C[C@H](C#N)C[N@H+](C)[C@H](C)C1CC1 251072087 571810878 /nfs/dbraw/zinc/81/08/78/571810878.db2.gz FOPLFXLYMPWUNB-RKDXNWHRSA-N 0 0 166.268 1.876 10 30 ADEERN CC[C@H](C#N)N(C)C[C@H](C)C#N 251226114 571810918 /nfs/dbraw/zinc/81/09/18/571810918.db2.gz OTYHQBNLRSSSTI-RKDXNWHRSA-N 0 0 165.240 1.380 10 30 ADEERN CC[C@H](C#N)N(CC)[C@H](C)COC 251249873 571811102 /nfs/dbraw/zinc/81/11/02/571811102.db2.gz VJULJZJYWBXTMU-NXEZZACHSA-N 0 0 184.283 1.645 10 30 ADEERN C=CCN[C@@H](C#N)CC(C)(C)OC 234596506 571811129 /nfs/dbraw/zinc/81/11/29/571811129.db2.gz 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COC[C@@H](C)N(C)[C@H](C)CC#N 251440880 571816029 /nfs/dbraw/zinc/81/60/29/571816029.db2.gz ATUQSNKDBMAPQE-RKDXNWHRSA-N 0 0 170.256 1.255 10 30 ADEERN C#CCC[C@H](O)c1ccc(F)nc1 686120190 571816367 /nfs/dbraw/zinc/81/63/67/571816367.db2.gz VIOOOGWQNVPZBK-VIFPVBQESA-N 0 0 179.194 1.668 10 30 ADEERN C[C@]12CC[C@H](CC1=O)[C@@]2(C)C=O 3875156 571816431 /nfs/dbraw/zinc/81/64/31/571816431.db2.gz BZFVGPPELIFTQP-FKTZTGRPSA-N 0 0 166.220 1.581 10 30 ADEERN C=C[C@H](OCc1ccco1)C(=O)OC 301029123 571816711 /nfs/dbraw/zinc/81/67/11/571816711.db2.gz QORHDAPOTWUTBK-VIFPVBQESA-N 0 0 196.202 1.524 10 30 ADEERN CC[C@@H](CC#N)N(C)C[C@H](C)C#N 251298391 571816786 /nfs/dbraw/zinc/81/67/86/571816786.db2.gz BAIPXIVNMQRVRM-ZJUUUORDSA-N 0 0 179.267 1.770 10 30 ADEERN C#CCC[C@@H](O)c1ccc(F)nc1 686120189 571816897 /nfs/dbraw/zinc/81/68/97/571816897.db2.gz VIOOOGWQNVPZBK-SECBINFHSA-N 0 0 179.194 1.668 10 30 ADEERN CC[C@@](C)(C#N)NCC(C)C 37939248 571816941 /nfs/dbraw/zinc/81/69/41/571816941.db2.gz 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/nfs/dbraw/zinc/81/76/35/571817635.db2.gz MCKNEAACEKIAFU-MRVPVSSYSA-N 0 0 140.230 1.534 10 30 ADEERN CCc1noc([C@@H]2[C@H](C#N)C2(C)C)n1 234204758 571817777 /nfs/dbraw/zinc/81/77/77/571817777.db2.gz SGHNWTGMFBDJPF-XPUUQOCRSA-N 0 0 191.234 1.895 10 30 ADEERN CC[C@@H](C#N)NC[C@@H]1CCCO1 37940176 571817820 /nfs/dbraw/zinc/81/78/20/571817820.db2.gz LTSFBTLHTILPJC-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN CC[C@](C)(C#N)NCC(C)C 37939249 571817934 /nfs/dbraw/zinc/81/79/34/571817934.db2.gz VWJLWLASIDRUFD-SECBINFHSA-N 0 0 154.257 1.924 10 30 ADEERN COCCCCCN[C@@H](C)C#N 234618630 571821521 /nfs/dbraw/zinc/82/15/21/571821521.db2.gz DWHNSPKEGXCVPT-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN CC[C@H](C)[C@@H](C#N)NC[C@H]1CCCO1 251790016 571818169 /nfs/dbraw/zinc/81/81/69/571818169.db2.gz JSSIGGCLXFTMKG-HBNTYKKESA-N 0 0 196.294 1.693 10 30 ADEERN CCC(=O)C(C)=C(C)O 3848380 571818233 /nfs/dbraw/zinc/81/82/33/571818233.db2.gz FAUNZWNBLYPMIS-ALCCZGGFSA-N 0 0 128.171 1.817 10 30 ADEERN COC(C)(C)C[C@@H](O)[C@H](C)C#N 234606155 571818322 /nfs/dbraw/zinc/81/83/22/571818322.db2.gz CHFGZYULFFAMIK-HTQZYQBOSA-N 0 0 171.240 1.322 10 30 ADEERN C[C@@H]1CC(=O)C=C(c2ccccc2)N1 3950299 571818362 /nfs/dbraw/zinc/81/83/62/571818362.db2.gz DIRIZFIRIALJQW-SECBINFHSA-N 0 0 187.242 1.978 10 30 ADEERN C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)C=O 3875157 571818441 /nfs/dbraw/zinc/81/84/41/571818441.db2.gz BZFVGPPELIFTQP-FXBDTBDDSA-N 0 0 166.220 1.581 10 30 ADEERN CC1(C)CC2=C(O1)C(=O)C=CC2=O 3649698 571818854 /nfs/dbraw/zinc/81/88/54/571818854.db2.gz DIUSMPZLXXRDMS-UHFFFAOYSA-N 0 0 178.187 1.147 10 30 ADEERN CC[C@H](C)[C@H](C#N)NC[C@H]1CCCO1 251790012 571819327 /nfs/dbraw/zinc/81/93/27/571819327.db2.gz JSSIGGCLXFTMKG-AXFHLTTASA-N 0 0 196.294 1.693 10 30 ADEERN O=CC[C@H](O)CCc1ccccc1 38324997 571819508 /nfs/dbraw/zinc/81/95/08/571819508.db2.gz NQIJZKOAQOBVIA-LLVKDONJSA-N 0 0 178.231 1.569 10 30 ADEERN C#CCC[C@H](NN)c1ccnc(C)c1 235752800 571823663 /nfs/dbraw/zinc/82/36/63/571823663.db2.gz 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/nfs/dbraw/zinc/82/03/53/571820353.db2.gz GQPYBJNEUFXRCV-UHFFFAOYSA-N 0 0 120.155 1.503 10 30 ADEERN CN(CCCCC#N)c1ccnn1C 687802570 571820370 /nfs/dbraw/zinc/82/03/70/571820370.db2.gz KFUMSOWJULAREO-UHFFFAOYSA-N 0 0 192.266 1.550 10 30 ADEERN COc1nccc2nc(CC#N)oc12 214541740 571824929 /nfs/dbraw/zinc/82/49/29/571824929.db2.gz GIQYBGYPZJOZIU-UHFFFAOYSA-N 0 0 189.174 1.297 10 30 ADEERN COC(C)(C)C[C@H](C#N)N1CCCC1 234620583 571820492 /nfs/dbraw/zinc/82/04/92/571820492.db2.gz QMLVECSISMCDKL-SNVBAGLBSA-N 0 0 196.294 1.789 10 30 ADEERN CC(C)N[C@@H](C#N)CN1CC[C@H](C)C1 251547844 571820615 /nfs/dbraw/zinc/82/06/15/571820615.db2.gz BWYLPDYUYQDRJJ-QWRGUYRKSA-N 0 0 195.310 1.218 10 30 ADEERN COC(C)(C)C[C@H](C#N)N(C)C 234620546 571820705 /nfs/dbraw/zinc/82/07/05/571820705.db2.gz XRTJUGCERYIWDQ-MRVPVSSYSA-N 0 0 170.256 1.255 10 30 ADEERN C[C@H](C#N)CN(C)[C@H](C)CC#N 251654047 571820818 /nfs/dbraw/zinc/82/08/18/571820818.db2.gz SZCRNMWFGWXUTD-RKDXNWHRSA-N 0 0 165.240 1.380 10 30 ADEERN CC[C@@](C)(C#N)NCC1CC1 37946932 571820963 /nfs/dbraw/zinc/82/09/63/571820963.db2.gz TUSSTLGLLAEQKI-VIFPVBQESA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@@H](C#N)NCC(F)(F)F 37971128 571821119 /nfs/dbraw/zinc/82/11/19/571821119.db2.gz ZYKNJYVLDSXWNL-YFKPBYRVSA-N 0 0 166.146 1.440 10 30 ADEERN C=C[C@@H](C)N1CCC[C@H]1C(=O)OC 251642732 571821194 /nfs/dbraw/zinc/82/11/94/571821194.db2.gz SEXVTTVXRSZYMH-BDAKNGLRSA-N 0 0 183.251 1.198 10 30 ADEERN CCN[C@@H](C#N)CN(C)[C@H](C)CC 251727598 571821329 /nfs/dbraw/zinc/82/13/29/571821329.db2.gz FHDRVTDSYNXTCL-ZJUUUORDSA-N 0 0 183.299 1.218 10 30 ADEERN COC(C)(C)CCOCCC#N 234614531 571821423 /nfs/dbraw/zinc/82/14/23/571821423.db2.gz GXTBMMDCGMDLMS-UHFFFAOYSA-N 0 0 171.240 1.732 10 30 ADEERN CC(C)Nc1ncc(C#N)cn1 143489857 571821458 /nfs/dbraw/zinc/82/14/58/571821458.db2.gz WYYOZDOZRQGNTD-UHFFFAOYSA-N 0 0 162.196 1.169 10 30 ADEERN NC=C1C(=O)c2ccccc2C1=O 4095237 571821493 /nfs/dbraw/zinc/82/14/93/571821493.db2.gz MFOYLDIEKWSQTG-UHFFFAOYSA-N 0 0 173.171 1.802 10 30 ADEERN COCCC(C)(C)CNCC#N 234617501 571821660 /nfs/dbraw/zinc/82/16/60/571821660.db2.gz SSULBRCDWUFWQS-UHFFFAOYSA-N 0 0 170.256 1.162 10 30 ADEERN CC[C@@H](C)N(CCOC)[C@H](C)C#N 251729554 571821686 /nfs/dbraw/zinc/82/16/86/571821686.db2.gz FLIBJSJSODXIFO-NXEZZACHSA-N 0 0 184.283 1.645 10 30 ADEERN C=CC(=O)c1c(Cl)cnn1CC 234207271 571821837 /nfs/dbraw/zinc/82/18/37/571821837.db2.gz SQCWFCMHRNHKNA-UHFFFAOYSA-N 0 0 184.626 1.925 10 30 ADEERN CC1=C(c2ccccc2)[C@@H](O)C1=O 4100112 571821917 /nfs/dbraw/zinc/82/19/17/571821917.db2.gz HNUWKIXAKPUXPB-LLVKDONJSA-N 0 0 174.199 1.404 10 30 ADEERN C=C[C@H](SCC(C)(C)[NH3+])C(=O)[O-] 301030791 571821985 /nfs/dbraw/zinc/82/19/85/571821985.db2.gz RGHAVZRCWFOQOW-LURJTMIESA-N 0 0 189.280 1.096 10 30 ADEERN CC[C@@H](C#N)NCC1CC1 37946914 571822016 /nfs/dbraw/zinc/82/20/16/571822016.db2.gz ISWMWSRSETWZGH-QMMMGPOBSA-N 0 0 138.214 1.288 10 30 ADEERN CC/C=C\[C@@H]1CCO[C@H]1C=O 393436110 571822066 /nfs/dbraw/zinc/82/20/66/571822066.db2.gz SAOUXQDVWQWUJD-NESOUNQCSA-N 0 0 154.209 1.557 10 30 ADEERN CCN(CC#N)Cc1nccc(C)n1 687802234 571822136 /nfs/dbraw/zinc/82/21/36/571822136.db2.gz CCNPGRLCHJLXRP-UHFFFAOYSA-N 0 0 190.250 1.131 10 30 ADEERN CC[C@](C)(C=O)CCC(C)=O 75542730 571822272 /nfs/dbraw/zinc/82/22/72/571822272.db2.gz AFAFNVOVWBSJMA-VIFPVBQESA-N 0 0 156.225 1.971 10 30 ADEERN CC[C@](C)(C#N)NCC1CC1 37946933 571822491 /nfs/dbraw/zinc/82/24/91/571822491.db2.gz TUSSTLGLLAEQKI-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN C=C[C@@H](SCC(C)(C)[NH3+])C(=O)[O-] 301030792 571822519 /nfs/dbraw/zinc/82/25/19/571822519.db2.gz RGHAVZRCWFOQOW-ZCFIWIBFSA-N 0 0 189.280 1.096 10 30 ADEERN CC[C@H](C)N(CCOC)[C@H](C)C#N 251729560 571822600 /nfs/dbraw/zinc/82/26/00/571822600.db2.gz FLIBJSJSODXIFO-VHSXEESVSA-N 0 0 184.283 1.645 10 30 ADEERN N#CCc1cccc(OC2COC2)c1 214550079 571822614 /nfs/dbraw/zinc/82/26/14/571822614.db2.gz PNNNDVKTZKSQHI-UHFFFAOYSA-N 0 0 189.214 1.530 10 30 ADEERN CCN[C@@H](C#N)CN(CC)[C@H](C)CC 251745186 571822688 /nfs/dbraw/zinc/82/26/88/571822688.db2.gz GMPLAKQVUOSPTO-MNOVXSKESA-N 0 0 197.326 1.608 10 30 ADEERN CCCN(CC#N)Cc1nnc(C)o1 687802381 571824825 /nfs/dbraw/zinc/82/48/25/571824825.db2.gz YZIBQSRUUARFHZ-UHFFFAOYSA-N 0 0 194.238 1.114 10 30 ADEERN CC(=O)O/N=C(/C)c1nccs1 4401157 571822753 /nfs/dbraw/zinc/82/27/53/571822753.db2.gz ASUHRTXLUOGIRA-UITAMQMPSA-N 0 0 184.220 1.430 10 30 ADEERN N#CCc1ccc2c(c1)OC(=O)CO2 214541654 571822799 /nfs/dbraw/zinc/82/27/99/571822799.db2.gz PDZKDIWANPHWAX-UHFFFAOYSA-N 0 0 189.170 1.050 10 30 ADEERN N#C[C@@H]1[C@H]2CCCC(=O)[C@@H]12 26310608 571822802 /nfs/dbraw/zinc/82/28/02/571822802.db2.gz UGBFFRKWZGSFLO-ATRFCDNQSA-N 0 0 135.166 1.125 10 30 ADEERN N#CCc1ccc([C@H]2COCO2)cc1 214549535 571822883 /nfs/dbraw/zinc/82/28/83/571822883.db2.gz OUJIMFMVVFGGEW-LLVKDONJSA-N 0 0 189.214 1.798 10 30 ADEERN COc1ccc2c(c1CC#N)COC2 214549907 571822921 /nfs/dbraw/zinc/82/29/21/571822921.db2.gz IFLPJBOFJLQWJJ-UHFFFAOYSA-N 0 0 189.214 1.791 10 30 ADEERN CC[C@@H](C)/N=C1/C=CC(=O)O1 39059439 571822957 /nfs/dbraw/zinc/82/29/57/571822957.db2.gz OHKFAGZPMCHTPO-JKUJOVPDSA-N 0 0 153.181 1.296 10 30 ADEERN C=CCC[C@H](NN)[C@H]1CCOC[C@H]1C 301031903 571822986 /nfs/dbraw/zinc/82/29/86/571822986.db2.gz RRCPMIOVKPHTIQ-VWYCJHECSA-N 0 0 198.310 1.457 10 30 ADEERN COc1ccc(CC#N)c2c1OCC2 214550490 571822987 /nfs/dbraw/zinc/82/29/87/571822987.db2.gz NTNSESGUYRVPMD-UHFFFAOYSA-N 0 0 189.214 1.696 10 30 ADEERN CCCN(CC#N)C[C@@H]1CCCOC1 687802462 571823356 /nfs/dbraw/zinc/82/33/56/571823356.db2.gz RIHBPYFRYCJFGM-NSHDSACASA-N 0 0 196.294 1.649 10 30 ADEERN N#CCc1cccc2c1OCCCO2 214549614 571823472 /nfs/dbraw/zinc/82/34/72/571823472.db2.gz NGGNMURKTIWSDM-UHFFFAOYSA-N 0 0 189.214 1.914 10 30 ADEERN CCN[C@@H](C#N)CN(C)C[C@H](C)CC 251945376 571823483 /nfs/dbraw/zinc/82/34/83/571823483.db2.gz SYDOVHNMZMHYQH-MNOVXSKESA-N 0 0 197.326 1.466 10 30 ADEERN COc1cc2c(cc1CC#N)COC2 214549833 571823547 /nfs/dbraw/zinc/82/35/47/571823547.db2.gz BUKDNLCWSCNTQL-UHFFFAOYSA-N 0 0 189.214 1.791 10 30 ADEERN CC1CC(=O)C(C)C(=O)C1 4277653 571823557 /nfs/dbraw/zinc/82/35/57/571823557.db2.gz SUKSEQYGTSLADG-YFKPBYRVSA-N 0 0 140.182 1.817 10 30 ADEERN CC(C)N(CC#N)Cc1nccn1C 687802514 571823694 /nfs/dbraw/zinc/82/36/94/571823694.db2.gz MLXXGWSECOWRNO-UHFFFAOYSA-N 0 0 192.266 1.154 10 30 ADEERN Cc1cc(CC#N)cc2c1OCCO2 214549685 571823796 /nfs/dbraw/zinc/82/37/96/571823796.db2.gz ADKAATVZVUPXOO-UHFFFAOYSA-N 0 0 189.214 1.832 10 30 ADEERN CN(CCCCCO)C1(C#N)CCC1 687802489 571823852 /nfs/dbraw/zinc/82/38/52/571823852.db2.gz XLUPAAONHBMGFA-UHFFFAOYSA-N 0 0 196.294 1.527 10 30 ADEERN C=CCO[C@@H](CO)CC(=C)C 206818425 571823903 /nfs/dbraw/zinc/82/39/03/571823903.db2.gz MANSTFBAMPBIIZ-SECBINFHSA-N 0 0 156.225 1.516 10 30 ADEERN C=C(C)C[C@H](CC1(OC)CCC1)NN 234626443 571823971 /nfs/dbraw/zinc/82/39/71/571823971.db2.gz BTWDJTUTCDHUBU-SNVBAGLBSA-N 0 0 198.310 1.744 10 30 ADEERN C=CCC[C@H](CC1(OC)CCC1)NN 234626856 571824087 /nfs/dbraw/zinc/82/40/87/571824087.db2.gz IYFPSRXWJMWQGJ-SNVBAGLBSA-N 0 0 198.310 1.744 10 30 ADEERN C=C[C@@H](C)[N@@H+](CC(=O)[O-])[C@H](C)CC 251848276 571824099 /nfs/dbraw/zinc/82/40/99/571824099.db2.gz MPRMNCHNXWLRPE-RKDXNWHRSA-N 0 0 185.267 1.746 10 30 ADEERN CC1(C)CCC(=O)CC1=O 4521979 571824166 /nfs/dbraw/zinc/82/41/66/571824166.db2.gz GJTQDYIHNGOIPN-UHFFFAOYSA-N 0 0 140.182 1.817 10 30 ADEERN N#CCCC1C(=O)CCCC1=O 4301487 571824249 /nfs/dbraw/zinc/82/42/49/571824249.db2.gz OUWNZGQZGJEDMR-UHFFFAOYSA-N 0 0 165.192 1.855 10 30 ADEERN C=CC[C@H](CC1(OC)CCC1)NN 234626533 571824312 /nfs/dbraw/zinc/82/43/12/571824312.db2.gz XXTBLSSQCMRCHI-SECBINFHSA-N 0 0 184.283 1.354 10 30 ADEERN COC(=O)N[C@H](C)CCCC#N 39598812 571824374 /nfs/dbraw/zinc/82/43/74/571824374.db2.gz ALTMEXOWVUZOFS-SSDOTTSWSA-N 0 0 170.212 1.425 10 30 ADEERN COc1ccc(C2(O)CC2)cc1C#N 214550396 571824395 /nfs/dbraw/zinc/82/43/95/571824395.db2.gz CSEQXVLBXFEOOU-UHFFFAOYSA-N 0 0 189.214 1.548 10 30 ADEERN Cc1c(CN(C)[C@H](C)C#N)cnn1C 687802366 571824460 /nfs/dbraw/zinc/82/44/60/571824460.db2.gz KUISXJOFMMDGAB-MRVPVSSYSA-N 0 0 192.266 1.072 10 30 ADEERN COC1(CN[C@@H](C)C#N)CCC1 234624787 571824538 /nfs/dbraw/zinc/82/45/38/571824538.db2.gz JDMVAMAJCQBSFS-QMMMGPOBSA-N 0 0 168.240 1.057 10 30 ADEERN CCC1=NO[C@H](CN(CC)CC#N)C1 687802320 571824775 /nfs/dbraw/zinc/82/47/75/571824775.db2.gz VWAUCHKBWXNGQZ-JTQLQIEISA-N 0 0 195.266 1.387 10 30 ADEERN CCC1=NO[C@@H](CN(CC)CC#N)C1 687802321 571824847 /nfs/dbraw/zinc/82/48/47/571824847.db2.gz VWAUCHKBWXNGQZ-SNVBAGLBSA-N 0 0 195.266 1.387 10 30 ADEERN Cc1c(CC#N)ccc2c1OCCO2 214549333 571824850 /nfs/dbraw/zinc/82/48/50/571824850.db2.gz ZRXOBXRNMYABMS-UHFFFAOYSA-N 0 0 189.214 1.832 10 30 ADEERN C#CCCC[C@@](C)(O)C(C)(C)OC 301032056 571824933 /nfs/dbraw/zinc/82/49/33/571824933.db2.gz VIIIBAGPGUJMSN-LLVKDONJSA-N 0 0 184.279 1.966 10 30 ADEERN C[C@@H]1CC[C@@H](C)C1=NO 4538842 571824938 /nfs/dbraw/zinc/82/49/38/571824938.db2.gz PYFBOWYTJLHILI-PHDIDXHHSA-N 0 0 127.187 1.883 10 30 ADEERN CC(C)(O)CN(C1CC1)C(C)(C)C#N 687802488 571825012 /nfs/dbraw/zinc/82/50/12/571825012.db2.gz VVFHAZPSZFJXPJ-UHFFFAOYSA-N 0 0 196.294 1.524 10 30 ADEERN C=CCC[C@H](NN)[C@@H]1CCOC[C@H]1C 301031902 571825116 /nfs/dbraw/zinc/82/51/16/571825116.db2.gz RRCPMIOVKPHTIQ-MXWKQRLJSA-N 0 0 198.310 1.457 10 30 ADEERN COC1(CN[C@H](C)C#N)CCC1 234625617 571825184 /nfs/dbraw/zinc/82/51/84/571825184.db2.gz JDMVAMAJCQBSFS-MRVPVSSYSA-N 0 0 168.240 1.057 10 30 ADEERN Cc1cnc(CN(C)[C@@H](C)C#N)cn1 687802399 571825355 /nfs/dbraw/zinc/82/53/55/571825355.db2.gz IGJCHCVWJKEFDA-VIFPVBQESA-N 0 0 190.250 1.129 10 30 ADEERN C=CC[C@H](NN)c1ccnc(C)c1 235752757 571825420 /nfs/dbraw/zinc/82/54/20/571825420.db2.gz SCVWZWCGRCUWTN-JTQLQIEISA-N 0 0 177.251 1.471 10 30 ADEERN Cc1cc(C2(C#N)CC2)c(O)cc1O 214550322 571825499 /nfs/dbraw/zinc/82/54/99/571825499.db2.gz XTDZIEWMFMKTQU-UHFFFAOYSA-N 0 0 189.214 1.961 10 30 ADEERN CC#CC[C@H](CC1(OC)CCC1)NN 234626400 571825531 /nfs/dbraw/zinc/82/55/31/571825531.db2.gz PWVBFROAKPARBE-SNVBAGLBSA-N 0 0 196.294 1.191 10 30 ADEERN COc1cc2c(cc1CC#N)OCC2 214550241 571825555 /nfs/dbraw/zinc/82/55/55/571825555.db2.gz OAKIHBMERHSGFP-UHFFFAOYSA-N 0 0 189.214 1.696 10 30 ADEERN N#CCc1ccc(OC2COC2)cc1 214550165 571825761 /nfs/dbraw/zinc/82/57/61/571825761.db2.gz DYZBMCXMKSKZEM-UHFFFAOYSA-N 0 0 189.214 1.530 10 30 ADEERN O=C1c2ccccc2C[C@]12CO2 4533149 571825780 /nfs/dbraw/zinc/82/57/80/571825780.db2.gz BBKGEXXCKOFDRW-JTQLQIEISA-N 0 0 160.172 1.194 10 30 ADEERN C[C@@H]1CCCC[C@H](C#N)C1=O 38233987 571837453 /nfs/dbraw/zinc/83/74/53/571837453.db2.gz TYHICZJVUJVVES-HTQZYQBOSA-N 0 0 151.209 1.905 10 30 ADEERN C=CCC[C@H](NN)[C@H]1CCOC[C@@H]1C 301031901 571825898 /nfs/dbraw/zinc/82/58/98/571825898.db2.gz RRCPMIOVKPHTIQ-DCAQKATOSA-N 0 0 198.310 1.457 10 30 ADEERN C=CC(=O)c1cc(CC)nn1CC 160932487 571827071 /nfs/dbraw/zinc/82/70/71/571827071.db2.gz POPDEHOIRVRCGW-UHFFFAOYSA-N 0 0 178.235 1.834 10 30 ADEERN Cc1c(CN(C)[C@@H](C)C#N)cnn1C 687802367 571826214 /nfs/dbraw/zinc/82/62/14/571826214.db2.gz KUISXJOFMMDGAB-QMMMGPOBSA-N 0 0 192.266 1.072 10 30 ADEERN CCCN(CC#N)C[C@H]1CCCOC1 687802461 571826229 /nfs/dbraw/zinc/82/62/29/571826229.db2.gz RIHBPYFRYCJFGM-LLVKDONJSA-N 0 0 196.294 1.649 10 30 ADEERN CCCC1(C)COS(=O)OC1 4537129 571826266 /nfs/dbraw/zinc/82/62/66/571826266.db2.gz QALYZHVQQCMANW-UHFFFAOYSA-N 0 0 178.253 1.418 10 30 ADEERN O=C1c2ccccc2C[C@@]12CO2 4533150 571826299 /nfs/dbraw/zinc/82/62/99/571826299.db2.gz BBKGEXXCKOFDRW-SNVBAGLBSA-N 0 0 160.172 1.194 10 30 ADEERN CN(CC=O)C(=O)C12CCC(CC1)C2 710936222 571826320 /nfs/dbraw/zinc/82/63/20/571826320.db2.gz HPVYJTQHXHAXAS-UHFFFAOYSA-N 0 0 195.262 1.224 10 30 ADEERN N#C[C@@H]1CC[C@@H]2CCC(=O)[C@@H]12 27917116 571826327 /nfs/dbraw/zinc/82/63/27/571826327.db2.gz TXHXCSSBDKCZJX-BKPPORCPSA-N 0 0 149.193 1.515 10 30 ADEERN Cc1cnc(CN(C)[C@H](C)C#N)cn1 687802398 571826433 /nfs/dbraw/zinc/82/64/33/571826433.db2.gz IGJCHCVWJKEFDA-SECBINFHSA-N 0 0 190.250 1.129 10 30 ADEERN CO/C=C\C#C[C@@H](O)C(C)C 206684808 571826444 /nfs/dbraw/zinc/82/64/44/571826444.db2.gz CRYLVZMRYKJTSN-WILPJHFFSA-N 0 0 154.209 1.167 10 30 ADEERN C=CCC[C@H](NN)c1ccnc(C)c1 235752956 571826447 /nfs/dbraw/zinc/82/64/47/571826447.db2.gz KCRFPIZUWRZXCV-NSHDSACASA-N 0 0 191.278 1.861 10 30 ADEERN CCC(O)=CC(=O)C(F)(F)F 4262607 571826456 /nfs/dbraw/zinc/82/64/56/571826456.db2.gz XSHHGKISOFCVQD-ARJAWSKDSA-N 0 0 168.114 1.970 10 30 ADEERN C=CCC[NH2+]C/C=C(/C)C(=O)[O-] 235753601 571826477 /nfs/dbraw/zinc/82/64/77/571826477.db2.gz XEOOOSQQGKPRHQ-YVMONPNESA-N 0 0 169.224 1.183 10 30 ADEERN CC#C/C=C(\C)[C@H]1C=CC[C@@H]1O 206614579 571826481 /nfs/dbraw/zinc/82/64/81/571826481.db2.gz NYOGMDATCPGHIN-FSZCPTMNSA-N 0 0 162.232 1.893 10 30 ADEERN CCCCCCCC[C@H](O)C(N)=O 144646065 571826500 /nfs/dbraw/zinc/82/65/00/571826500.db2.gz KUQXHCHAOWZXCT-VIFPVBQESA-N 0 0 187.283 1.583 10 30 ADEERN C[C@H]1CC[C@H](C)C1=NO 4538840 571826544 /nfs/dbraw/zinc/82/65/44/571826544.db2.gz PYFBOWYTJLHILI-WDSKDSINSA-N 0 0 127.187 1.883 10 30 ADEERN Cc1nc(CN(CC#N)C(C)C)no1 687802325 571826622 /nfs/dbraw/zinc/82/66/22/571826622.db2.gz DNMVIQRTHBUSFC-UHFFFAOYSA-N 0 0 194.238 1.112 10 30 ADEERN C#CCC[C@H](CC1(OC)CCC1)NN 234626584 571826597 /nfs/dbraw/zinc/82/65/97/571826597.db2.gz HETBMCRPSZMMMD-SNVBAGLBSA-N 0 0 196.294 1.191 10 30 ADEERN C=CCC[C@H](NN)[C@@H]1CCOC[C@@H]1C 301031900 571826689 /nfs/dbraw/zinc/82/66/89/571826689.db2.gz RRCPMIOVKPHTIQ-AXFHLTTASA-N 0 0 198.310 1.457 10 30 ADEERN CC#CC[C@@H](CC1(OC)CCC1)NN 234629960 571827797 /nfs/dbraw/zinc/82/77/97/571827797.db2.gz PWVBFROAKPARBE-JTQLQIEISA-N 0 0 196.294 1.191 10 30 ADEERN C=C[C@@H](SCC[C@@H](C)[NH3+])C(=O)[O-] 301035259 571827004 /nfs/dbraw/zinc/82/70/04/571827004.db2.gz TVJJBQIRNURODY-RNFRBKRXSA-N 0 0 189.280 1.096 10 30 ADEERN N#C[C@@H]1CC[C@H]2CCC(=O)[C@H]21 27917110 571827141 /nfs/dbraw/zinc/82/71/41/571827141.db2.gz TXHXCSSBDKCZJX-ACLDMZEESA-N 0 0 149.193 1.515 10 30 ADEERN C=C[C@H](SCC[C@@H](C)[NH3+])C(=O)[O-] 301035260 571827199 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38312307 571842355 /nfs/dbraw/zinc/84/23/55/571842355.db2.gz AJULKCRBKVGBLV-ZCFIWIBFSA-N 0 0 168.192 1.244 10 30 ADEERN CO[C@@H](C(=O)C1=COCCC1)C(C)C 131966220 571842505 /nfs/dbraw/zinc/84/25/05/571842505.db2.gz ZFGVEHOBQGAMKO-LLVKDONJSA-N 0 0 198.262 1.921 10 30 ADEERN C[C@H]1CCC[C@@]1(C#N)NCCCO 84902132 571842651 /nfs/dbraw/zinc/84/26/51/571842651.db2.gz YGEGYYTZHCKLCT-UWVGGRQHSA-N 0 0 182.267 1.041 10 30 ADEERN CC[C@@H](C)OC(=O)CC#N 5651078 571842670 /nfs/dbraw/zinc/84/26/70/571842670.db2.gz IIVQCYBAMCISPI-ZCFIWIBFSA-N 0 0 141.170 1.242 10 30 ADEERN O=CC1=C(O)CCc2ccccc21 5635505 571842684 /nfs/dbraw/zinc/84/26/84/571842684.db2.gz NHKJPOBCFGUPND-SNVBAGLBSA-N 0 0 174.199 1.484 10 30 ADEERN C=C(CCC#N)C(C)=O 38301382 571842690 /nfs/dbraw/zinc/84/26/90/571842690.db2.gz VKJNBRGGBRGWMB-UHFFFAOYSA-N 0 0 123.155 1.435 10 30 ADEERN N#C[C@H](C=O)c1ccsc1 38338540 571845280 /nfs/dbraw/zinc/84/52/80/571845280.db2.gz VWBAQHYPCVFCDR-SSDOTTSWSA-N 0 0 151.190 1.554 10 30 ADEERN C#CCCC(=O)[C@@H](OC)C(C)C 131971919 571842733 /nfs/dbraw/zinc/84/27/33/571842733.db2.gz QOPGWHYCMFYTSQ-JTQLQIEISA-N 0 0 168.236 1.640 10 30 ADEERN CC(=O)Nc1ccc([C@@H]2CO2)cn1 38282403 571842445 /nfs/dbraw/zinc/84/24/45/571842445.db2.gz CJZFSTRFUHALFT-QMMMGPOBSA-N 0 0 178.191 1.111 10 30 ADEERN Oc1ccc(CCS)cc1 38301486 571842843 /nfs/dbraw/zinc/84/28/43/571842843.db2.gz RUUIFRGVMIQIBM-UHFFFAOYSA-N 0 0 154.234 1.865 10 30 ADEERN C=C[C@@H]1CN2CC[C@H]1C/C2=N\O 5734828 571842861 /nfs/dbraw/zinc/84/28/61/571842861.db2.gz NELURRSZUNZEMY-CRZLOUGTSA-N 0 0 166.224 1.302 10 30 ADEERN Cc1ncn2c1[C@@H](C#N)CC2 28252301 571842958 /nfs/dbraw/zinc/84/29/58/571842958.db2.gz IFMSHPKBZLRACQ-SSDOTTSWSA-N 0 0 147.181 1.202 10 30 ADEERN C[C@@H](C=O)CCCCCC=O 144642855 571843019 /nfs/dbraw/zinc/84/30/19/571843019.db2.gz GROOSSLNHYKEFI-SECBINFHSA-N 0 0 156.225 1.971 10 30 ADEERN CCCn1nnc(C2(C#N)CCC2)n1 214641966 571843063 /nfs/dbraw/zinc/84/30/63/571843063.db2.gz MCHOPBBAESXEBP-UHFFFAOYSA-N 0 0 191.238 1.028 10 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/nfs/dbraw/zinc/85/36/60/571853660.db2.gz ALEJZZIVSFDQHY-SSDOTTSWSA-N 0 0 160.220 1.542 10 30 ADEERN C#CC[C@H](C(N)=O)c1ccsc1 5826913 571851201 /nfs/dbraw/zinc/85/12/01/571851201.db2.gz HZCQSZUXZCEYCQ-QMMMGPOBSA-N 0 0 179.244 1.340 10 30 ADEERN C[C@@H](S)CSC[C@H](S)CO 5888733 571851279 /nfs/dbraw/zinc/85/12/79/571851279.db2.gz SQUKMSSDDWTBQJ-PHDIDXHHSA-N 0 0 198.378 1.329 10 30 ADEERN N#Cc1cc(Cl)n2nccc2n1 144225925 571851292 /nfs/dbraw/zinc/85/12/92/571851292.db2.gz UKFWVLOQGQZFMQ-UHFFFAOYSA-N 0 0 178.582 1.254 10 30 ADEERN CCO[C@H](C)O[C@@H](C)C#N 5861256 571851339 /nfs/dbraw/zinc/85/13/39/571851339.db2.gz QCIGZEVBUMNSPE-BQBZGAKWSA-N 0 0 143.186 1.298 10 30 ADEERN CCO[C@@H](C)O[C@@H](C)C#N 5860755 571851342 /nfs/dbraw/zinc/85/13/42/571851342.db2.gz QCIGZEVBUMNSPE-NKWVEPMBSA-N 0 0 143.186 1.298 10 30 ADEERN N#C[C@@H]1CCC[C@H](CO)C1 38655540 571851414 /nfs/dbraw/zinc/85/14/14/571851414.db2.gz NTTNOHXQNUPMBQ-SFYZADRCSA-N 0 0 139.198 1.309 10 30 ADEERN C=C(C)C(=O)O[C@H](C)C(C)=O 117010330 571851426 /nfs/dbraw/zinc/85/14/26/571851426.db2.gz BBENZURCSWELJD-SSDOTTSWSA-N 0 0 156.181 1.083 10 30 ADEERN C=C(C)C(=O)[C@H]1CCO[C@H]1CC 233925453 571851443 /nfs/dbraw/zinc/85/14/43/571851443.db2.gz SCSWXMSSEXYPHL-IUCAKERBSA-N 0 0 168.236 1.947 10 30 ADEERN CC[C@@H]1OCC[C@@H]1C(=O)C(C#N)C#N 233925426 571851511 /nfs/dbraw/zinc/85/15/11/571851511.db2.gz CISOLUWVIYMELZ-IUCAKERBSA-N 0 0 192.218 1.034 10 30 ADEERN CC(C)C[C@H](C)N(C)[C@H](C)[C@H](N)C#N 710996852 571851517 /nfs/dbraw/zinc/85/15/17/571851517.db2.gz DWWGHRKMWHDTCJ-HBNTYKKESA-N 0 0 197.326 1.592 10 30 ADEERN CC[C@H]1C=CC(=O)S1 5923276 571853275 /nfs/dbraw/zinc/85/32/75/571853275.db2.gz CPXSEPNQIDFUIV-YFKPBYRVSA-N 0 0 128.196 1.595 10 30 ADEERN C[C@@H](S)CSC[C@@H](S)CO 5888802 571851739 /nfs/dbraw/zinc/85/17/39/571851739.db2.gz SQUKMSSDDWTBQJ-RITPCOANSA-N 0 0 198.378 1.329 10 30 ADEERN C=C[C@@H](C)[C@@H](O)C(C)(C)C(=O)OC 211614335 571851746 /nfs/dbraw/zinc/85/17/46/571851746.db2.gz JAJDJRNHTWOHOB-HTQZYQBOSA-N 0 0 186.251 1.369 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ADEERN N#C[C@@H](C=O)c1ccsc1 38582416 571852333 /nfs/dbraw/zinc/85/23/33/571852333.db2.gz VWBAQHYPCVFCDR-ZETCQYMHSA-N 0 0 151.190 1.554 10 30 ADEERN CCCOc1cnn(CC#N)c1 260700989 571852349 /nfs/dbraw/zinc/85/23/49/571852349.db2.gz BDORDEIARGVOQQ-UHFFFAOYSA-N 0 0 165.196 1.195 10 30 ADEERN C=C(C(=O)Nc1ccccc1)[N+](=O)[O-] 113316709 571852435 /nfs/dbraw/zinc/85/24/35/571852435.db2.gz WFTIINPUOULJEM-UHFFFAOYSA-N 0 0 192.174 1.416 10 30 ADEERN CCOC(=O)CNCC#CC(C)(C)C 300719705 571852484 /nfs/dbraw/zinc/85/24/84/571852484.db2.gz BAOYMHGSNSWXOT-UHFFFAOYSA-N 0 0 197.278 1.189 10 30 ADEERN COC(=O)[C@H](C)CN(C)[C@H](C)CC#N 50068815 571852570 /nfs/dbraw/zinc/85/25/70/571852570.db2.gz DNNBNKRSEBYMPX-RKDXNWHRSA-N 0 0 198.266 1.029 10 30 ADEERN CCC(=O)OC1=CC(=O)CCC1 28756676 571852640 /nfs/dbraw/zinc/85/26/40/571852640.db2.gz LOLXFWMKMXXBAU-UHFFFAOYSA-N 0 0 168.192 1.577 10 30 ADEERN C#CCN(C)c1ccc(C)cc1C=O 234253492 571852646 /nfs/dbraw/zinc/85/26/46/571852646.db2.gz NIEHQNFKSOWPAH-UHFFFAOYSA-N 0 0 187.242 1.877 10 30 ADEERN C=C[C@@H](OCC(C)C)C(=O)OC 301041479 571852706 /nfs/dbraw/zinc/85/27/06/571852706.db2.gz WMZRNIIFJKVUDJ-MRVPVSSYSA-N 0 0 172.224 1.387 10 30 ADEERN CC1=C(/C=C\[C@@H](C)O)CCC1=O 38582917 571852718 /nfs/dbraw/zinc/85/27/18/571852718.db2.gz IYWSYNJGWZGUNM-KFOINNEUSA-N 0 0 166.220 1.603 10 30 ADEERN COC(=O)OC(C)=CC(C)=O 38582629 571852796 /nfs/dbraw/zinc/85/27/96/571852796.db2.gz RPONIAOYKGTEGI-GQCTYLIASA-N 0 0 158.153 1.262 10 30 ADEERN CN1c2ccccc2C[C@H]1C#N 261058605 571852848 /nfs/dbraw/zinc/85/28/48/571852848.db2.gz OHEBFYDAPMCGJD-VIFPVBQESA-N 0 0 158.204 1.571 10 30 ADEERN CN1c2ccccc2C[C@@H]1C#N 261058601 571853056 /nfs/dbraw/zinc/85/30/56/571853056.db2.gz OHEBFYDAPMCGJD-SECBINFHSA-N 0 0 158.204 1.571 10 30 ADEERN CN[C@@H](C#N)[C@@H](C)N1CCCC1(C)C 711000021 571853251 /nfs/dbraw/zinc/85/32/51/571853251.db2.gz MBRPSQIANVHRIY-ZJUUUORDSA-N 0 0 195.310 1.361 10 30 ADEERN N#C[C@]1(c2ccccc2)CCCN1 144358335 571853337 /nfs/dbraw/zinc/85/33/37/571853337.db2.gz HEAGVUNFSCRRSR-NSHDSACASA-N 0 0 172.231 1.789 10 30 ADEERN COc1cccc(/C=C/C(=O)NO)c1 144249998 571853363 /nfs/dbraw/zinc/85/33/63/571853363.db2.gz XGFVLXOOOGBBKL-AATRIKPKSA-N 0 0 193.202 1.214 10 30 ADEERN CC(C)=CC1=C(OC(C)C)[C@H](O)C1=O 38584607 571853381 /nfs/dbraw/zinc/85/33/81/571853381.db2.gz JRHRDTBRHQBVFU-SNVBAGLBSA-N 0 0 196.246 1.575 10 30 ADEERN C=C1C(=O)C(C)=C(C)[C@@]1(C)O 38582431 571853413 /nfs/dbraw/zinc/85/34/13/571853413.db2.gz WFMBPMGNFDYLOL-SECBINFHSA-N 0 0 152.193 1.213 10 30 ADEERN N#CC1(Cn2cncn2)CCCC1 259966061 571853641 /nfs/dbraw/zinc/85/36/41/571853641.db2.gz FYKJMWMBELTDLO-UHFFFAOYSA-N 0 0 176.223 1.362 10 30 ADEERN Cc1ccc2c(c1)C[C@](N)(C#N)CC2 38672157 571853685 /nfs/dbraw/zinc/85/36/85/571853685.db2.gz UGAPIGNKPBREHC-LBPRGKRZSA-N 0 0 186.258 1.705 10 30 ADEERN CC(C)(C)C#CC[NH2+]CCC(=O)[O-] 300721713 571853709 /nfs/dbraw/zinc/85/37/09/571853709.db2.gz BVNSCHWAWKVHPI-UHFFFAOYSA-N 0 0 183.251 1.100 10 30 ADEERN C[C@H](C#N)CN1CCCC(F)(F)C1 260050311 571853770 /nfs/dbraw/zinc/85/37/70/571853770.db2.gz DTHHREJZGBJENP-MRVPVSSYSA-N 0 0 188.221 1.877 10 30 ADEERN CCO[P@](C)(=O)CCC#N 38760017 571853903 /nfs/dbraw/zinc/85/39/03/571853903.db2.gz JEUUIAMCHYUADD-JTQLQIEISA-N 0 0 161.141 1.844 10 30 ADEERN O=C(/C=C/c1ccccc1)CCO 5946201 571853920 /nfs/dbraw/zinc/85/39/20/571853920.db2.gz LACRPMRGQKVOSU-VOTSOKGWSA-N 0 0 176.215 1.651 10 30 ADEERN C/C=C(/C(C)=O)C(C)(C)O 38759459 571853922 /nfs/dbraw/zinc/85/39/22/571853922.db2.gz ILDRTTNKYUSZIZ-ALCCZGGFSA-N 0 0 142.198 1.293 10 30 ADEERN N#C[C@@H](C=O)Cc1cccs1 38665516 571853949 /nfs/dbraw/zinc/85/39/49/571853949.db2.gz USAGESZHJUVSFK-ZETCQYMHSA-N 0 0 165.217 1.629 10 30 ADEERN N#CC[C@@H]1Cc2ccccc2N1 38810075 571856806 /nfs/dbraw/zinc/85/68/06/571856806.db2.gz TZOGTECADNZKPF-SECBINFHSA-N 0 0 158.204 1.937 10 30 ADEERN C[C@@H]1COC(C)(C)O[C@H]1CC=O 38671539 571854042 /nfs/dbraw/zinc/85/40/42/571854042.db2.gz YGRINCWMXHVWMW-SFYZADRCSA-N 0 0 172.224 1.363 10 30 ADEERN CCO[P@@](C)(=O)CCC#N 38760020 571854080 /nfs/dbraw/zinc/85/40/80/571854080.db2.gz JEUUIAMCHYUADD-SNVBAGLBSA-N 0 0 161.141 1.844 10 30 ADEERN N#C[C@H](C=O)Cc1cccs1 38665515 571854093 /nfs/dbraw/zinc/85/40/93/571854093.db2.gz USAGESZHJUVSFK-SSDOTTSWSA-N 0 0 165.217 1.629 10 30 ADEERN CC/N=C/c1ccccc1O 5963504 571854096 /nfs/dbraw/zinc/85/40/96/571854096.db2.gz SUCJTGMPGPJVNY-JXMROGBWSA-N 0 0 149.193 1.831 10 30 ADEERN C=CCc1ccc(/C(N)=N/O)c(C)c1 116976111 571854112 /nfs/dbraw/zinc/85/41/12/571854112.db2.gz RENCANPXJSGHLV-UHFFFAOYSA-N 0 0 190.246 1.818 10 30 ADEERN O=C1C=CC2CC(C1)C2 38759218 571854116 /nfs/dbraw/zinc/85/41/16/571854116.db2.gz BAMMLTZGDNZQPF-UHFFFAOYSA-N 0 0 122.167 1.542 10 30 ADEERN Cc1ccc(C=Nc2nc[nH]n2)cc1 5968164 571854258 /nfs/dbraw/zinc/85/42/58/571854258.db2.gz MQEAOCHWLJMSEK-IZZDOVSWSA-N 0 0 186.218 1.864 10 30 ADEERN CC(C)N=C(NC#N)c1cccnc1 38761375 571854314 /nfs/dbraw/zinc/85/43/14/571854314.db2.gz AONPXKINHRHYHN-UHFFFAOYSA-N 0 0 188.234 1.307 10 30 ADEERN CN(Cc1cccc(C#N)c1)N=O 5965748 571854329 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/nfs/dbraw/zinc/94/21/67/571942167.db2.gz KJGSTBDFCIGKAV-KCJUWKMLSA-N 0 0 175.297 1.613 10 30 ADEERN C=C[C@@H](C)N[S@](=O)C(C)C 687813053 571942171 /nfs/dbraw/zinc/94/21/71/571942171.db2.gz YISKJDRTGSWMMI-GMSGAONNSA-N 0 0 161.270 1.223 10 30 ADEERN C=C1CO[C@H](C)C1 401584607 571942172 /nfs/dbraw/zinc/94/21/72/571942172.db2.gz RXBMMISOWZLTRU-ZCFIWIBFSA-N 0 0 98.145 1.351 10 30 ADEERN C=C(C)NC(=O)N1CCC(C)CC1 243480058 571942095 /nfs/dbraw/zinc/94/20/95/571942095.db2.gz NOBWCTSAHOVBOT-UHFFFAOYSA-N 0 0 182.267 1.962 10 30 ADEERN CCCN(CCC)C(=S)C#N 39124681 571942117 /nfs/dbraw/zinc/94/21/17/571942117.db2.gz PFTVFHFJGRPVND-UHFFFAOYSA-N 0 0 170.281 1.959 10 30 ADEERN CC#C/C=C\OC 34364495 571942140 /nfs/dbraw/zinc/94/21/40/571942140.db2.gz VIIKVNNELZKRAU-WAYWQWQTSA-N 0 0 96.129 1.170 10 30 ADEERN CC(C)=CC(=O)c1cc(C)n(C)n1 300890897 571942524 /nfs/dbraw/zinc/94/25/24/571942524.db2.gz MNERRMRJROKPLF-UHFFFAOYSA-N 0 0 178.235 1.877 10 30 ADEERN C=CCCCN[S@@](=O)C(C)C 687813610 571942210 /nfs/dbraw/zinc/94/22/10/571942210.db2.gz PIGBDCFNFUTOJT-NSHDSACASA-N 0 0 175.297 1.614 10 30 ADEERN CCOC(OCC)[C@@H](C)C#N 148800991 571942270 /nfs/dbraw/zinc/94/22/70/571942270.db2.gz PRMIGGOIDVLTTI-ZETCQYMHSA-N 0 0 157.213 1.545 10 30 ADEERN CC[C@H](C#N)C(=O)c1cn(C)cn1 233973104 571942298 /nfs/dbraw/zinc/94/22/98/571942298.db2.gz ZRKDSWMUXSDQTI-SSDOTTSWSA-N 0 0 177.207 1.153 10 30 ADEERN CC#CCC[C@H](O)[C@@H]1CCOC[C@H]1C 300831208 571942307 /nfs/dbraw/zinc/94/23/07/571942307.db2.gz CHBIMNDBERLHCH-UTUOFQBUSA-N 0 0 196.290 1.823 10 30 ADEERN Cc1ccccc1[C@H](C#N)OCCO 235785460 571942318 /nfs/dbraw/zinc/94/23/18/571942318.db2.gz LOTRMZWZXLVRKK-NSHDSACASA-N 0 0 191.230 1.569 10 30 ADEERN CC[C@@H]1CCN([C@H](C)C#N)C1 252849595 571942356 /nfs/dbraw/zinc/94/23/56/571942356.db2.gz HDTYTUQYOLXWQW-RKDXNWHRSA-N 0 0 152.241 1.630 10 30 ADEERN CCOC(OCC)[C@H](C)C#N 148801223 571942409 /nfs/dbraw/zinc/94/24/09/571942409.db2.gz PRMIGGOIDVLTTI-SSDOTTSWSA-N 0 0 157.213 1.545 10 30 ADEERN 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687762769 571967542 /nfs/dbraw/zinc/96/75/42/571967542.db2.gz HVLKLNYTANQXHO-HLTSFMKQSA-N 0 0 199.250 1.472 10 30 ADEERN CCCCNc1ncc(C#N)cc1N 219314753 571967832 /nfs/dbraw/zinc/96/78/32/571967832.db2.gz YAJGLDMZLYHXIO-UHFFFAOYSA-N 0 0 190.250 1.747 10 30 ADEERN CCCCNc1nc(C)ncc1C#N 219314516 571967940 /nfs/dbraw/zinc/96/79/40/571967940.db2.gz IXHPMCNZAXCAFV-UHFFFAOYSA-N 0 0 190.250 1.869 10 30 ADEERN C=C[C@@H]1CCCC[C@H]1[C@H](O)C[N+](=O)[O-] 687762780 571967960 /nfs/dbraw/zinc/96/79/60/571967960.db2.gz IRNYAORCKXFPRF-OPRDCNLKSA-N 0 0 199.250 1.616 10 30 ADEERN CC[C@]1(C)CCC(=O)C1=O 32136062 571967969 /nfs/dbraw/zinc/96/79/69/571967969.db2.gz XSAZLXQYHOSCGA-MRVPVSSYSA-N 0 0 140.182 1.817 10 30 ADEERN O=C1C=C[C@H](O)[C@@H]2CC=CC[C@H]12 32137630 571967972 /nfs/dbraw/zinc/96/79/72/571967972.db2.gz IJRVIKKOVNVMOI-VGMNWLOBSA-N 0 0 164.204 1.069 10 30 ADEERN CC[C@@]1(C)CCC(=O)C1=O 32136061 571967999 /nfs/dbraw/zinc/96/79/99/571967999.db2.gz XSAZLXQYHOSCGA-QMMMGPOBSA-N 0 0 140.182 1.817 10 30 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C=C1C[C@H]2C=CC(=O)[C@@H]2C1 32170671 571968784 /nfs/dbraw/zinc/96/87/84/571968784.db2.gz DNJKRDCEIXKZQT-HTQZYQBOSA-N 0 0 134.178 1.708 10 30 ADEERN CCCn1nc(C)c(C#N)c1C 233378563 571968820 /nfs/dbraw/zinc/96/88/20/571968820.db2.gz HTVZETLLHVZBBO-UHFFFAOYSA-N 0 0 163.224 1.782 10 30 ADEERN CC[C@@H](C)[C@H](C#N)NC(C)C 41049995 571968824 /nfs/dbraw/zinc/96/88/24/571968824.db2.gz OCDBRVHUMCCKJB-BDAKNGLRSA-N 0 0 154.257 1.923 10 30 ADEERN CC[C@@H](S)CC=O 32165425 571968854 /nfs/dbraw/zinc/96/88/54/571968854.db2.gz DLKSIGNUTFOJIC-RXMQYKEDSA-N 0 0 118.201 1.284 10 30 ADEERN CC(C)CN[C@H](C#N)C1CC1 41047372 571968855 /nfs/dbraw/zinc/96/88/55/571968855.db2.gz BKWIQZXTFMQDHL-SECBINFHSA-N 0 0 152.241 1.534 10 30 ADEERN CC(C)CN[C@@H](C#N)C1CC1 41047371 571968889 /nfs/dbraw/zinc/96/88/89/571968889.db2.gz BKWIQZXTFMQDHL-VIFPVBQESA-N 0 0 152.241 1.534 10 30 ADEERN CC[C@H](C)N[C@H](C#N)C1CC1 41047462 571968903 /nfs/dbraw/zinc/96/89/03/571968903.db2.gz NKVPRMOUZAKEQF-IONNQARKSA-N 0 0 152.241 1.677 10 30 ADEERN CC1=C[C@](C)(O)C(C)=CC1=O 32175997 571968916 /nfs/dbraw/zinc/96/89/16/571968916.db2.gz YCELIWZZTVFHOV-VIFPVBQESA-N 0 0 152.193 1.213 10 30 ADEERN CC[C@@H](C)Nc1nc(C)ncc1C#N 219314595 571968935 /nfs/dbraw/zinc/96/89/35/571968935.db2.gz UQOZECQTNQQODM-SSDOTTSWSA-N 0 0 190.250 1.867 10 30 ADEERN CC[C@H](S)CC=O 32165427 571969046 /nfs/dbraw/zinc/96/90/46/571969046.db2.gz DLKSIGNUTFOJIC-YFKPBYRVSA-N 0 0 118.201 1.284 10 30 ADEERN CC1C(=O)C(=O)[C@@H](C)[C@@H]1C 32166566 571969049 /nfs/dbraw/zinc/96/90/49/571969049.db2.gz RMXYMRMUZJILGN-WHFBIAKZSA-N 0 0 140.182 1.673 10 30 endogenous,in-man ADEERN CC[C@@H](C)[C@@H](C#N)NC1CC1 41049997 571969053 /nfs/dbraw/zinc/96/90/53/571969053.db2.gz GSTFOSAYHVHYFM-VXNVDRBHSA-N 0 0 152.241 1.677 10 30 ADEERN CC(C)(S)CC=O 32165410 571969076 /nfs/dbraw/zinc/96/90/76/571969076.db2.gz WHGAWTZRCJEVHB-UHFFFAOYSA-N 0 0 118.201 1.284 10 30 ADEERN CC[C@H](C)[C@@H](C#N)NC(C)C 41049994 571969145 /nfs/dbraw/zinc/96/91/45/571969145.db2.gz OCDBRVHUMCCKJB-DTWKUNHWSA-N 0 0 154.257 1.923 10 30 ADEERN C=C[C@H](NN)c1ccc(C)cc1OC 234814226 571969185 /nfs/dbraw/zinc/96/91/85/571969185.db2.gz MGNSHOCHQUUJJD-JTQLQIEISA-N 0 0 192.262 1.694 10 30 ADEERN C[C@H](S)[C@H](C)C=O 32165404 571969237 /nfs/dbraw/zinc/96/92/37/571969237.db2.gz GLNQOYSTMOFRHJ-UHNVWZDZSA-N 0 0 118.201 1.140 10 30 ADEERN C[C@@H](C=O)[C@@H](C)S 32165399 571969244 /nfs/dbraw/zinc/96/92/44/571969244.db2.gz GLNQOYSTMOFRHJ-CRCLSJGQSA-N 0 0 118.201 1.140 10 30 ADEERN C#CCSCC=C 32156378 571969251 /nfs/dbraw/zinc/96/92/51/571969251.db2.gz PDTBDBRANSKXPV-UHFFFAOYSA-N 0 0 112.197 1.539 10 30 ADEERN N#C[C@@H](Cn1cncn1)c1ccccc1 80800012 571969295 /nfs/dbraw/zinc/96/92/95/571969295.db2.gz JNDCUHWFYIMCJK-NSHDSACASA-N 0 0 198.229 1.585 10 30 ADEERN CC[C@H]1CC(=O)C(=O)C1C 32166556 571969418 /nfs/dbraw/zinc/96/94/18/571969418.db2.gz FFJYTCCZZSZBGQ-LURJTMIESA-N 0 0 140.182 1.817 10 30 endogenous,in-man ADEERN CC1C(=O)C(=O)[C@H](C)[C@@H]1C 32166563 571969451 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O=C1C=C(c2ccccc2)C(=O)C1 32252034 571976230 /nfs/dbraw/zinc/97/62/30/571976230.db2.gz QITPWMNZOAJALK-UHFFFAOYSA-N 0 0 172.183 1.612 10 30 ADEERN N#CCNc1cccc([N+](=O)[O-])c1 196424987 571976324 /nfs/dbraw/zinc/97/63/24/571976324.db2.gz WMPRSRMAKSWJGF-UHFFFAOYSA-N 0 0 177.163 1.530 10 30 ADEERN CC1=CCCC(=O)[C@@H](C)C1=O 32302667 571976327 /nfs/dbraw/zinc/97/63/27/571976327.db2.gz CQSQIJYAZNAKGA-SSDOTTSWSA-N 0 0 152.193 1.501 10 30 ADEERN CC[C@@H](C#N)N1CC[C@H](COC)C1 81063788 571976372 /nfs/dbraw/zinc/97/63/72/571976372.db2.gz VKCJOJQXDMMLDD-UWVGGRQHSA-N 0 0 182.267 1.257 10 30 ADEERN COC1=C(C)C(=O)[C@@H](C)[C@@H]1C 139790313 571976359 /nfs/dbraw/zinc/97/63/59/571976359.db2.gz PLEAIXOBPUDDCP-WDSKDSINSA-N 0 0 154.209 1.762 10 30 ADEERN Cc1ccc([C@H]2O[C@]2(C#N)CO)cc1 196422046 571976386 /nfs/dbraw/zinc/97/63/86/571976386.db2.gz FNPOSHIVBGFTSX-GHMZBOCLSA-N 0 0 189.214 1.321 10 30 ADEERN CC1(C)CC=CC(=O)C1=O 32302675 571976441 /nfs/dbraw/zinc/97/64/41/571976441.db2.gz 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/nfs/dbraw/zinc/97/67/17/571976717.db2.gz IUOSCRZDJDLZST-VIFPVBQESA-N 0 0 158.241 1.740 10 30 ADEERN CC[C@@H]1CC=CC(=O)C1 32302672 571976762 /nfs/dbraw/zinc/97/67/62/571976762.db2.gz HWCPLQBNGGMIMP-SSDOTTSWSA-N 0 0 124.183 1.932 10 30 ADEERN CC(C)(C)c1ncc(CC#N)c(=O)[nH]1 214639094 571976878 /nfs/dbraw/zinc/97/68/78/571976878.db2.gz IGCJUFFMPIMTPD-UHFFFAOYSA-N 0 0 191.234 1.133 10 30 ADEERN COc1ncnc(C(C)C)c1CC#N 214638788 571976908 /nfs/dbraw/zinc/97/69/08/571976908.db2.gz IBFHCDLCNXOSEL-UHFFFAOYSA-N 0 0 191.234 1.675 10 30 ADEERN C=C(CO)c1cccc(OC)c1 139892077 571977007 /nfs/dbraw/zinc/97/70/07/571977007.db2.gz SIYGXFCLVWDSIK-UHFFFAOYSA-N 0 0 164.204 1.701 10 30 ADEERN C=CCN(C)c1ncccc1[C@H](C)O 235539643 571977070 /nfs/dbraw/zinc/97/70/70/571977070.db2.gz BTXKTIGCIZOZRZ-VIFPVBQESA-N 0 0 192.262 1.757 10 30 ADEERN CC(C)(C)n1ncc(CC#N)cc1=O 214641239 571977159 /nfs/dbraw/zinc/97/71/59/571977159.db2.gz FBKMCOIVAKOZKG-UHFFFAOYSA-N 0 0 191.234 1.064 10 30 ADEERN CCc1nc(C)nc(CC#N)c1OC 214638642 571977185 /nfs/dbraw/zinc/97/71/85/571977185.db2.gz NMMHGFJJLULZNC-UHFFFAOYSA-N 0 0 191.234 1.422 10 30 ADEERN CC#CC1=CCC(=O)CC1 687694776 571977186 /nfs/dbraw/zinc/97/71/86/571977186.db2.gz FJLOWABRJMVVLK-UHFFFAOYSA-N 0 0 134.178 1.689 10 30 ADEERN C=C(C)Cc1ccc(NC=O)nc1 196426708 571977228 /nfs/dbraw/zinc/97/72/28/571977228.db2.gz XSDLDBOWKFBHDP-UHFFFAOYSA-N 0 0 176.219 1.769 10 30 ADEERN CC1=CC(=O)[C@H](CCO)C(C)(C)C1 32302677 571977231 /nfs/dbraw/zinc/97/72/31/571977231.db2.gz BKFGNVZWFRWWKK-VIFPVBQESA-N 0 0 182.263 1.930 10 30 ADEERN C#CCN(CC#N)C(=O)CC(C)C 300833369 571977244 /nfs/dbraw/zinc/97/72/44/571977244.db2.gz IBVPEGUPXXXRQC-UHFFFAOYSA-N 0 0 178.235 1.018 10 30 ADEERN C#CCc1ccsc1 139861941 571977394 /nfs/dbraw/zinc/97/73/94/571977394.db2.gz LRMHUHINDBTPTR-UHFFFAOYSA-N 0 0 122.192 1.924 10 30 ADEERN COc1nc(C(C)C)ncc1CC#N 214639243 571977524 /nfs/dbraw/zinc/97/75/24/571977524.db2.gz DIJHQVTUBSDAFL-UHFFFAOYSA-N 0 0 191.234 1.675 10 30 ADEERN C[S+](C)c1ccc(C(=O)[O-])cc1 139866993 571977525 /nfs/dbraw/zinc/97/75/25/571977525.db2.gz RUPPNMCESAYFFP-UHFFFAOYSA-O 0 0 183.252 1.622 10 30 ADEERN C#C[C@@H](CC)[NH2+]CCOCCC 229970389 571977556 /nfs/dbraw/zinc/97/75/56/571977556.db2.gz FDYRFWCQXAIXEO-JTQLQIEISA-N 0 0 169.268 1.414 10 30 ADEERN CC[C@H]1CC=CC(=O)C1 139881015 571977597 /nfs/dbraw/zinc/97/75/97/571977597.db2.gz HWCPLQBNGGMIMP-ZETCQYMHSA-N 0 0 124.183 1.932 10 30 ADEERN C=C(C)[C@H](O)P(=O)(OC)OC 139880468 571977646 /nfs/dbraw/zinc/97/76/46/571977646.db2.gz VHZPGKMTDMZQEE-ZCFIWIBFSA-N 0 0 180.140 1.367 10 30 ADEERN C=CCCC1(CO)CC1 139856588 571977734 /nfs/dbraw/zinc/97/77/34/571977734.db2.gz FSWGEXDGPZDIGN-UHFFFAOYSA-N 0 0 126.199 1.725 10 30 ADEERN C=CCn1cccc1C(=O)OCC 139888603 571977798 /nfs/dbraw/zinc/97/77/98/571977798.db2.gz MWUYIYBBDJKYTI-UHFFFAOYSA-N 0 0 179.219 1.851 10 30 ADEERN C=CC[NH2+][C@H](C(=O)[O-])[C@H](C)CC(C)C 300836413 571977915 /nfs/dbraw/zinc/97/79/15/571977915.db2.gz CQCMERYMKZSFTO-ZJUUUORDSA-N 0 0 199.294 1.897 10 30 ADEERN C#C[C@H]([NH2+][C@H]1CC[C@@H]1C(=O)[O-])C(C)C 300831722 571978355 /nfs/dbraw/zinc/97/83/55/571978355.db2.gz CBVJVNHUWIZSPN-GUBZILKMSA-N 0 0 195.262 1.097 10 30 ADEERN C#C[C@H](NC(=O)CSC)C(C)C 300830846 571978364 /nfs/dbraw/zinc/97/83/64/571978364.db2.gz CAEXQJSOTOAMSY-QMMMGPOBSA-N 0 0 185.292 1.123 10 30 ADEERN C=C[C@](C)(OC(C)=O)C(C)=O 18686404 571983114 /nfs/dbraw/zinc/98/31/14/571983114.db2.gz URUYHYQCYVRRCX-QMMMGPOBSA-N 0 0 156.181 1.083 10 30 ADEERN CON=C1CCCc2c[nH]nc21 388398642 571978686 /nfs/dbraw/zinc/97/86/86/571978686.db2.gz LHSAVLCJLWCEHF-UHFFFAOYSA-N 0 0 165.196 1.097 10 30 ADEERN C#C[C@H](NC[C@H](C)C#N)C(C)C 300835567 571978992 /nfs/dbraw/zinc/97/89/92/571978992.db2.gz CNZVIKQOFJQCBE-ZJUUUORDSA-N 0 0 164.252 1.393 10 30 ADEERN C#C[C@H]([NH2+][C@@H]1CC[C@@H]1C(=O)[O-])C(C)C 300831726 571978837 /nfs/dbraw/zinc/97/88/37/571978837.db2.gz CBVJVNHUWIZSPN-LPEHRKFASA-N 0 0 195.262 1.097 10 30 ADEERN C[C@](N)(C#N)Cc1ccco1 41167106 571978862 /nfs/dbraw/zinc/97/88/62/571978862.db2.gz MGBVFARXNXSJIN-MRVPVSSYSA-N 0 0 150.181 1.063 10 30 ADEERN C#C[C@@H](NC[C@H](C)C#N)C(C)C 300835564 571979016 /nfs/dbraw/zinc/97/90/16/571979016.db2.gz CNZVIKQOFJQCBE-NXEZZACHSA-N 0 0 164.252 1.393 10 30 ADEERN C#C[C@H]([NH2+][C@@H]1CC[C@H]1C(=O)[O-])C(C)C 300831724 571979293 /nfs/dbraw/zinc/97/92/93/571979293.db2.gz CBVJVNHUWIZSPN-KXUCPTDWSA-N 0 0 195.262 1.097 10 30 ADEERN CNC(=CC(C)=O)C(F)(F)F 209291626 571979516 /nfs/dbraw/zinc/97/95/16/571979516.db2.gz ZECWDVFTSPFILK-HWKANZROSA-N 0 0 167.130 1.241 10 30 ADEERN C#C[C@H](NC[C@@H](C)C#N)C(C)C 300835565 571979556 /nfs/dbraw/zinc/97/95/56/571979556.db2.gz CNZVIKQOFJQCBE-UWVGGRQHSA-N 0 0 164.252 1.393 10 30 ADEERN C#CCCSCC(=O)N1CCCC1 300838366 571979588 /nfs/dbraw/zinc/97/95/88/571979588.db2.gz LQOXNULZHYZFJV-UHFFFAOYSA-N 0 0 197.303 1.365 10 30 ADEERN C#CCN(CC#N)C(=O)C1CCCC1 300831057 571979692 /nfs/dbraw/zinc/97/96/92/571979692.db2.gz HNTUSOBYZBDWBE-UHFFFAOYSA-N 0 0 190.246 1.162 10 30 ADEERN C#C[C@@H](NC(=O)CSC)C(C)C 300830844 571979639 /nfs/dbraw/zinc/97/96/39/571979639.db2.gz CAEXQJSOTOAMSY-MRVPVSSYSA-N 0 0 185.292 1.123 10 30 ADEERN CC(C)C[C@@H](C)[C@H](C#N)OCCO 300837177 571979804 /nfs/dbraw/zinc/97/98/04/571979804.db2.gz CSCMPCHWXWCYNB-ZJUUUORDSA-N 0 0 185.267 1.570 10 30 ADEERN CC(C)C[C@@H](C)[C@@H](C#N)OCCO 300837172 571979807 /nfs/dbraw/zinc/97/98/07/571979807.db2.gz CSCMPCHWXWCYNB-NXEZZACHSA-N 0 0 185.267 1.570 10 30 ADEERN C=CC[C@@H](O)/C(C)=C/OCC 217776007 571980670 /nfs/dbraw/zinc/98/06/70/571980670.db2.gz JXURCKNKZFXQEU-FCZSHJHJSA-N 0 0 156.225 1.864 10 30 ADEERN CN(C)[C@H](C#N)Cc1cccnc1 41199245 571980154 /nfs/dbraw/zinc/98/01/54/571980154.db2.gz JVRAHQAEEMNETE-JTQLQIEISA-N 0 0 175.235 1.078 10 30 ADEERN COC(=CC(=O)SC)NC(C)C 217687960 571980676 /nfs/dbraw/zinc/98/06/76/571980676.db2.gz XTJRXPNOTJELHE-ALCCZGGFSA-N 0 0 189.280 1.362 10 30 ADEERN C=C(C[N+](=O)[O-])[C@@H](O)CCCCC 217622150 571980168 /nfs/dbraw/zinc/98/01/68/571980168.db2.gz 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/nfs/dbraw/zinc/98/07/32/571980732.db2.gz LGQWRGVOAMUZQL-HTQZYQBOSA-N 0 0 156.225 1.084 10 30 ADEERN CC[C@H](C#N)n1cnc(C=O)c1 233998348 571980755 /nfs/dbraw/zinc/98/07/55/571980755.db2.gz GYASWBXFSYRDTE-MRVPVSSYSA-N 0 0 163.180 1.170 10 30 ADEERN C=CCC#C/C(C)=C/CO 206759476 571980770 /nfs/dbraw/zinc/98/07/70/571980770.db2.gz XUPBMJOFOCNOQV-VQHVLOKHSA-N 0 0 136.194 1.505 10 30 ADEERN CN(C)C[C@H](C#N)c1cccs1 41201507 571980815 /nfs/dbraw/zinc/98/08/15/571980815.db2.gz KZWVTFCAHTYDRO-QMMMGPOBSA-N 0 0 180.276 1.917 10 30 ADEERN Cc1cccc(C[C@@H](O)CC#N)c1 41199156 571980916 /nfs/dbraw/zinc/98/09/16/571980916.db2.gz DWJREAFKSNNWKR-NSHDSACASA-N 0 0 175.231 1.812 10 30 ADEERN C[C@H](S)C(=O)N(C)Cc1ccoc1 235546641 571980966 /nfs/dbraw/zinc/98/09/66/571980966.db2.gz YCGRXOKXTMAKLZ-ZETCQYMHSA-N 0 0 199.275 1.556 10 30 ADEERN C=C[C@@H](C)Nc1cnnn1CCC 300837969 571981026 /nfs/dbraw/zinc/98/10/26/571981026.db2.gz IFNUQQCEBVMJII-MRVPVSSYSA-N 0 0 180.255 1.675 10 30 ADEERN CC1=NO[C@H](c2ccccc2)[C@H]1C=O 196430970 571982465 /nfs/dbraw/zinc/98/24/65/571982465.db2.gz ZQYULIXQISCKLV-WDEREUQCSA-N 0 0 189.214 1.949 10 30 ADEERN C[C@H](S)C(=O)N(C)C[C@H]1C[C@@H]1C 235546314 571981324 /nfs/dbraw/zinc/98/13/24/571981324.db2.gz DSNCSCNGXWMQDB-BIIVOSGPSA-N 0 0 187.308 1.419 10 30 ADEERN C[C@H](S)C(=O)N(CCC#N)C1CC1 235547588 571981289 /nfs/dbraw/zinc/98/12/89/571981289.db2.gz XENSYWQKRNYKOE-ZETCQYMHSA-N 0 0 198.291 1.209 10 30 ADEERN C=CCN(C(=O)[C@H](C)S)C1CC1 235547560 571981515 /nfs/dbraw/zinc/98/15/15/571981515.db2.gz XFTBLAJLLGZGKS-ZETCQYMHSA-N 0 0 185.292 1.482 10 30 ADEERN OCCO/N=C/c1ccccc1 34529900 571981522 /nfs/dbraw/zinc/98/15/22/571981522.db2.gz NWKCWQMUHDDQTJ-CSKARUKUSA-N 0 0 165.192 1.029 10 30 ADEERN Cc1cc(NCCCCC#N)nn1C 300841234 571981527 /nfs/dbraw/zinc/98/15/27/571981527.db2.gz FHFUIJRZTYPZBK-UHFFFAOYSA-N 0 0 192.266 1.834 10 30 ADEERN CN(C)[C@@](C)(C#N)Cc1ccco1 41200393 571981528 /nfs/dbraw/zinc/98/15/28/571981528.db2.gz FURDXURKRWUXQN-SNVBAGLBSA-N 0 0 178.235 1.666 10 30 ADEERN C=CCCCN(C)C(=O)[C@H](C)S 235545980 571981567 /nfs/dbraw/zinc/98/15/67/571981567.db2.gz GOFTZTJRZFFKKT-QMMMGPOBSA-N 0 0 187.308 1.729 10 30 ADEERN CN(C)C[C@@H](C#N)c1cccs1 41201504 571981593 /nfs/dbraw/zinc/98/15/93/571981593.db2.gz KZWVTFCAHTYDRO-MRVPVSSYSA-N 0 0 180.276 1.917 10 30 ADEERN C#C[C@@H](C)C(=O)CCC 196171877 571981691 /nfs/dbraw/zinc/98/16/91/571981691.db2.gz BWVMANQEKWHSFP-SSDOTTSWSA-N 0 0 124.183 1.625 10 30 ADEERN CN(C)[C@](C)(C#N)Cc1ccco1 41200396 571981755 /nfs/dbraw/zinc/98/17/55/571981755.db2.gz FURDXURKRWUXQN-JTQLQIEISA-N 0 0 178.235 1.666 10 30 ADEERN Cc1cccc(C[C@@](C)(N)C#N)c1 41198909 571981768 /nfs/dbraw/zinc/98/17/68/571981768.db2.gz IIUQRGHEHDUGQC-LLVKDONJSA-N 0 0 174.247 1.779 10 30 ADEERN C#CCCC[C@@H]([NH2+]C)c1cn(C)cn1 234479818 571981813 /nfs/dbraw/zinc/98/18/13/571981813.db2.gz PVYZCQINQBABHW-SNVBAGLBSA-N 0 0 191.278 1.484 10 30 ADEERN C[C@H](O)C1=C(Cl)C(=O)CC1 13386204 571981868 /nfs/dbraw/zinc/98/18/68/571981868.db2.gz ZUSUSTINOYQGKF-BYPYZUCNSA-N 0 0 160.600 1.223 10 30 ADEERN C=CCC[C@@H](CCO)C(C)=O 232603594 571983147 /nfs/dbraw/zinc/98/31/47/571983147.db2.gz DWLZWCJGIFYBKS-VIFPVBQESA-N 0 0 156.225 1.540 10 30 ADEERN C[C@H](S)C(=O)N(C)CC1CCC1 235545872 571982005 /nfs/dbraw/zinc/98/20/05/571982005.db2.gz CUSFYQZROSEMFZ-ZETCQYMHSA-N 0 0 187.308 1.563 10 30 ADEERN C[C@H](S)C(=O)N(C)Cc1ccco1 235546599 571982015 /nfs/dbraw/zinc/98/20/15/571982015.db2.gz VPQUQIYNKKGGKZ-ZETCQYMHSA-N 0 0 199.275 1.556 10 30 ADEERN CC[C@H](C)Nc1ccc(N)c(C#N)n1 233996466 571982050 /nfs/dbraw/zinc/98/20/50/571982050.db2.gz CIPLOWBDNSLFIE-ZETCQYMHSA-N 0 0 190.250 1.746 10 30 ADEERN C[C@H](S)C(=O)N(C)C[C@@H]1C[C@@H]1C 235546218 571982067 /nfs/dbraw/zinc/98/20/67/571982067.db2.gz DSNCSCNGXWMQDB-FXQIFTODSA-N 0 0 187.308 1.419 10 30 ADEERN CN(C)C[C@H](C#N)c1ccc(F)cc1 41205863 571982507 /nfs/dbraw/zinc/98/25/07/571982507.db2.gz CUPLIXGYUKFDRW-JTQLQIEISA-N 0 0 192.237 1.994 10 30 ADEERN CC[C@H](C#N)[C@@]1(O)CCCC[C@@H]1OC 233996109 571982123 /nfs/dbraw/zinc/98/21/23/571982123.db2.gz COIPEERYUWYLLH-VWYCJHECSA-N 0 0 197.278 1.856 10 30 ADEERN CC1(C)[C@@H](CC=O)C[C@@H]2O[C@@]21C 13382834 571982168 /nfs/dbraw/zinc/98/21/68/571982168.db2.gz OSNRGQATWCHICL-NRPADANISA-N 0 0 168.236 1.779 10 30 in-man ADEERN N#CCc1cccc2n[nH]nc12 113481592 571982187 /nfs/dbraw/zinc/98/21/87/571982187.db2.gz PYXATEFCAWIUAO-UHFFFAOYSA-N 0 0 158.164 1.024 10 30 ADEERN C[C@](N)(C#N)CCc1ccc(F)cc1 41205860 571982192 /nfs/dbraw/zinc/98/21/92/571982192.db2.gz BQJAWMMKMRSOJL-LLVKDONJSA-N 0 0 192.237 1.999 10 30 ADEERN C[C@H](S)C(=O)N(CC1CC1)C1CC1 235547511 571982244 /nfs/dbraw/zinc/98/22/44/571982244.db2.gz BBDVVIDGBGITTR-ZETCQYMHSA-N 0 0 199.319 1.706 10 30 ADEERN CCC(=O)C1=C(C(C)=O)CC[C@H]1O 13406118 571982267 /nfs/dbraw/zinc/98/22/67/571982267.db2.gz XQXKJSBKORUUAZ-SECBINFHSA-N 0 0 182.219 1.006 10 30 ADEERN C[C@H](S)C(=O)N(C)[C@@H](C)CC#N 235546796 571982519 /nfs/dbraw/zinc/98/25/19/571982519.db2.gz ZWSXCCUMDSXYOT-BQBZGAKWSA-N 0 0 186.280 1.065 10 30 ADEERN C#CCN(CC1CC1)C(=O)[C@H](C)S 235547434 571982374 /nfs/dbraw/zinc/98/23/74/571982374.db2.gz BWZKAEHKQYPUOX-QMMMGPOBSA-N 0 0 197.303 1.177 10 30 ADEERN CN(C)C[C@@H](C#N)c1ccc(F)cc1 41205862 571982401 /nfs/dbraw/zinc/98/24/01/571982401.db2.gz CUPLIXGYUKFDRW-SNVBAGLBSA-N 0 0 192.237 1.994 10 30 ADEERN C[C@H](S)C(=O)N(C)[C@H](C)CC#N 235547058 571982426 /nfs/dbraw/zinc/98/24/26/571982426.db2.gz ZWSXCCUMDSXYOT-RQJHMYQMSA-N 0 0 186.280 1.065 10 30 ADEERN CC(C)C[C@H](C)NC(=O)[C@H](C)S 232618065 571982438 /nfs/dbraw/zinc/98/24/38/571982438.db2.gz LYSOQLDBCHYYDP-YUMQZZPRSA-N 0 0 189.324 1.856 10 30 ADEERN C=CC[C@H](O)c1ccc(OC)nn1 234880062 571982460 /nfs/dbraw/zinc/98/24/60/571982460.db2.gz FSYIMNVVOBFTIK-QMMMGPOBSA-N 0 0 180.207 1.095 10 30 ADEERN C#CC[C@@H]1C=CC(=O)C1 196432898 571982773 /nfs/dbraw/zinc/98/27/73/571982773.db2.gz JVYYBZNEYIQVJI-SSDOTTSWSA-N 0 0 120.151 1.155 10 30 ADEERN C#CC(C)(C)[C@H]1C=C[C@H](O)C1 196432624 571982800 /nfs/dbraw/zinc/98/28/00/571982800.db2.gz YMNLSIQSBSHQBS-IUCAKERBSA-N 0 0 150.221 1.583 10 30 ADEERN C[C@H]1C[C@@H](N(C)C2=CC(=O)CC2)CO1 401682458 571983119 /nfs/dbraw/zinc/98/31/19/571983119.db2.gz WCNMUJXDQKRMLN-WCBMZHEXSA-N 0 0 195.262 1.342 10 30 ADEERN CC1=NO[C@@H](c2ccccc2)[C@H]1C=O 196430980 571982856 /nfs/dbraw/zinc/98/28/56/571982856.db2.gz ZQYULIXQISCKLV-QWRGUYRKSA-N 0 0 189.214 1.949 10 30 ADEERN COc1cccc(C(=O)CCC#N)n1 234872788 571982877 /nfs/dbraw/zinc/98/28/77/571982877.db2.gz JTQIZPPZBVZACP-UHFFFAOYSA-N 0 0 190.202 1.577 10 30 ADEERN C=CC[C@H](O)c1cccc(OC)n1 234876704 571983121 /nfs/dbraw/zinc/98/31/21/571983121.db2.gz XMBQCKJIXAEESE-VIFPVBQESA-N 0 0 179.219 1.700 10 30 ADEERN C#CCC[C@H](O)c1cccc(OC)n1 234876809 571982984 /nfs/dbraw/zinc/98/29/84/571982984.db2.gz XTVOTZDCPGJOAX-JTQLQIEISA-N 0 0 191.230 1.537 10 30 ADEERN CC#CC[C@@H](NN)C1CCSCC1 401682315 571983014 /nfs/dbraw/zinc/98/30/14/571983014.db2.gz ZIZZLKRJBAKWML-SNVBAGLBSA-N 0 0 198.335 1.375 10 30 ADEERN C[C@](N)(C#N)CCc1ccccc1F 41205858 571983028 /nfs/dbraw/zinc/98/30/28/571983028.db2.gz CKFRNNKPVMAUAV-LLVKDONJSA-N 0 0 192.237 1.999 10 30 ADEERN CC#CC[C@H](NN)C1CCSCC1 401682314 571983051 /nfs/dbraw/zinc/98/30/51/571983051.db2.gz ZIZZLKRJBAKWML-JTQLQIEISA-N 0 0 198.335 1.375 10 30 ADEERN C#C[C@@](C)(NC(C)=O)C(C)C 18676221 571983073 /nfs/dbraw/zinc/98/30/73/571983073.db2.gz NEPARJDBMFNDCZ-SECBINFHSA-N 0 0 153.225 1.170 10 30 ADEERN CO[C@H](C#CCO)C(C)(C)C 18695324 571983101 /nfs/dbraw/zinc/98/31/01/571983101.db2.gz WGWGVJIOWNPPTC-MRVPVSSYSA-N 0 0 156.225 1.043 10 30 ADEERN C[C@@H]1C[C@H](N(C)C2=CC(=O)CC2)CO1 401682457 571983113 /nfs/dbraw/zinc/98/31/13/571983113.db2.gz WCNMUJXDQKRMLN-SCZZXKLOSA-N 0 0 195.262 1.342 10 30 ADEERN C#CC(C)(C)[C@@H]1C=C[C@H](O)C1 196432634 571983191 /nfs/dbraw/zinc/98/31/91/571983191.db2.gz YMNLSIQSBSHQBS-BDAKNGLRSA-N 0 0 150.221 1.583 10 30 ADEERN O=C[C@@]1(C[C@H]2CCCOC2)CCOC1 689398598 571983385 /nfs/dbraw/zinc/98/33/85/571983385.db2.gz JHEPCEITZUEFSJ-MNOVXSKESA-N 0 0 198.262 1.409 10 30 ADEERN CN(C)[C@H](C#N)Cc1ccc(F)cc1 41205856 571983418 /nfs/dbraw/zinc/98/34/18/571983418.db2.gz LBPLWCVEVRXXSC-NSHDSACASA-N 0 0 192.237 1.822 10 30 ADEERN COC(=O)C[C@@]1(C)C=CC(=O)C1 196431897 571983428 /nfs/dbraw/zinc/98/34/28/571983428.db2.gz SWLOOJBRBYCHCE-VIFPVBQESA-N 0 0 168.192 1.085 10 30 ADEERN C=C[C@@]([NH3+])(CC(C)C)C(=O)[O-] 18680286 571983430 /nfs/dbraw/zinc/98/34/30/571983430.db2.gz JFHRQQDKNMFZHU-MRVPVSSYSA-N 0 0 157.213 1.001 10 30 ADEERN C=C(C[NH2+][C@H]1CCC[C@@H]1C)C(=O)[O-] 235553934 571983432 /nfs/dbraw/zinc/98/34/32/571983432.db2.gz HNHXGTMLQHAUBA-CBAPKCEASA-N 0 0 183.251 1.405 10 30 ADEERN C=C(C)[C@H]1CC[C@H](C)[C@H]1O 196432374 571983443 /nfs/dbraw/zinc/98/34/43/571983443.db2.gz CSSMTXGHVZADPO-DJLDLDEBSA-N 0 0 140.226 1.970 10 30 ADEERN COC(=O)C[C@]1(C)C=CC(=O)C1 196431889 571983454 /nfs/dbraw/zinc/98/34/54/571983454.db2.gz SWLOOJBRBYCHCE-SECBINFHSA-N 0 0 168.192 1.085 10 30 ADEERN C#CC(C)(C)[C@@H]1C=CC(=O)C1 196432924 571983509 /nfs/dbraw/zinc/98/35/09/571983509.db2.gz ZVIKAEZPNMFOFI-MRVPVSSYSA-N 0 0 148.205 1.791 10 30 ADEERN CC(=O)Nc1ccc(C#N)cc1C=O 196433004 571983528 /nfs/dbraw/zinc/98/35/28/571983528.db2.gz KIXZRINLCFUSSM-UHFFFAOYSA-N 0 0 188.186 1.329 10 30 ADEERN C[C@H](S)C(=O)NCC1(C2CC2)CC1 235553853 571983567 /nfs/dbraw/zinc/98/35/67/571983567.db2.gz CCZIDVDACOWJBI-ZETCQYMHSA-N 0 0 199.319 1.611 10 30 ADEERN CC1=NO[C@H](c2ccccc2)[C@@H]1C=O 196430961 571983658 /nfs/dbraw/zinc/98/36/58/571983658.db2.gz ZQYULIXQISCKLV-GHMZBOCLSA-N 0 0 189.214 1.949 10 30 ADEERN C[C@@](N)(C#N)CCc1ccccc1F 41205859 571983693 /nfs/dbraw/zinc/98/36/93/571983693.db2.gz CKFRNNKPVMAUAV-NSHDSACASA-N 0 0 192.237 1.999 10 30 ADEERN C=C(C)C[C@@H](O)c1ccc(OC)nn1 234884151 571983719 /nfs/dbraw/zinc/98/37/19/571983719.db2.gz APQOPKDYUBUSRC-SECBINFHSA-N 0 0 194.234 1.485 10 30 ADEERN C[C@@](N)(C#N)CCc1ccc(F)cc1 41205861 571983877 /nfs/dbraw/zinc/98/38/77/571983877.db2.gz BQJAWMMKMRSOJL-NSHDSACASA-N 0 0 192.237 1.999 10 30 ADEERN O=C[C@]1(C[C@H]2CCCOC2)CCOC1 689398578 571984283 /nfs/dbraw/zinc/98/42/83/571984283.db2.gz JHEPCEITZUEFSJ-GHMZBOCLSA-N 0 0 198.262 1.409 10 30 ADEERN C=C1[C@H]2C[C@@H]3C(CO)[C@H]2C[C@H]13 18645337 571983985 /nfs/dbraw/zinc/98/39/85/571983985.db2.gz HMKYGPYZEQZIIF-HXFLIBJXSA-N 0 0 150.221 1.437 10 30 ADEERN O=C[C@@]1(C[C@@H]2CCCOC2)CCOC1 689398603 571984286 /nfs/dbraw/zinc/98/42/86/571984286.db2.gz JHEPCEITZUEFSJ-QWRGUYRKSA-N 0 0 198.262 1.409 10 30 ADEERN OCC#CC1(O)CCCCCC1 206783223 571984149 /nfs/dbraw/zinc/98/41/49/571984149.db2.gz GWTVWDLBIUUPJN-UHFFFAOYSA-N 0 0 168.236 1.067 10 30 ADEERN CCC[C@@H](S)CC=O 13533873 571984221 /nfs/dbraw/zinc/98/42/21/571984221.db2.gz MMODARXIJRCRGL-ZCFIWIBFSA-N 0 0 132.228 1.674 10 30 ADEERN CO[C@@H](C#CCO)C(C)(C)C 18695323 571984228 /nfs/dbraw/zinc/98/42/28/571984228.db2.gz WGWGVJIOWNPPTC-QMMMGPOBSA-N 0 0 156.225 1.043 10 30 ADEERN C=C[C@]([NH3+])(CC(C)C)C(=O)[O-] 18680284 571984380 /nfs/dbraw/zinc/98/43/80/571984380.db2.gz JFHRQQDKNMFZHU-QMMMGPOBSA-N 0 0 157.213 1.001 10 30 ADEERN CCC[C@H](S)CC=O 13533877 571984422 /nfs/dbraw/zinc/98/44/22/571984422.db2.gz MMODARXIJRCRGL-LURJTMIESA-N 0 0 132.228 1.674 10 30 ADEERN C[C@H](S)C(=O)NC(C1CC1)C1CC1 235552403 571984425 /nfs/dbraw/zinc/98/44/25/571984425.db2.gz CMIXCRGCOSTPNQ-LURJTMIESA-N 0 0 199.319 1.610 10 30 ADEERN C[C@H](S)C(=O)N(C)C[C@H]1C[C@H]1C 300209040 571984609 /nfs/dbraw/zinc/98/46/09/571984609.db2.gz DSNCSCNGXWMQDB-GJMOJQLCSA-N 0 0 187.308 1.419 10 30 ADEERN C=CCNc1cc(NCC=C)ncn1 238075309 571984652 /nfs/dbraw/zinc/98/46/52/571984652.db2.gz CQJBDTAVJZYUQS-UHFFFAOYSA-N 0 0 190.250 1.672 10 30 ADEERN CCCC/C=N/OC 13515612 571984662 /nfs/dbraw/zinc/98/46/62/571984662.db2.gz UUJPCABLFODJKX-VOTSOKGWSA-N 0 0 115.176 1.809 10 30 ADEERN C[C@H]1CCC[C@]1(C#N)OCCCO 235549901 571984806 /nfs/dbraw/zinc/98/48/06/571984806.db2.gz YQQWCWSGEUYRIO-VHSXEESVSA-N 0 0 183.251 1.468 10 30 ADEERN C#C[C@](C)(NC(C)=O)C(C)C 18676219 571984702 /nfs/dbraw/zinc/98/47/02/571984702.db2.gz NEPARJDBMFNDCZ-VIFPVBQESA-N 0 0 153.225 1.170 10 30 ADEERN O=C[C@]1(C[C@@H]2CCCOC2)CCOC1 689398608 571984744 /nfs/dbraw/zinc/98/47/44/571984744.db2.gz JHEPCEITZUEFSJ-WDEREUQCSA-N 0 0 198.262 1.409 10 30 ADEERN C/C(=N/O)c1ccc(O)c(O)c1 13480995 571984771 /nfs/dbraw/zinc/98/47/71/571984771.db2.gz YWYUVHWNZYZGJV-UITAMQMPSA-N 0 0 167.164 1.296 10 30 ADEERN Cc1nccn1-c1ncc(C#N)cc1N 235808057 571984969 /nfs/dbraw/zinc/98/49/69/571984969.db2.gz DNZJTVZSJCHVID-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN N#CC[C@@H](O)CNc1ccccc1F 219425690 571984982 /nfs/dbraw/zinc/98/49/82/571984982.db2.gz LMJDGZRWZGVXPJ-MRVPVSSYSA-N 0 0 194.209 1.512 10 30 ADEERN Cc1ccc([C@H](C#N)OCCO)s1 235807121 571985074 /nfs/dbraw/zinc/98/50/74/571985074.db2.gz QYACMCICSYALEV-QMMMGPOBSA-N 0 0 197.259 1.630 10 30 ADEERN CC#CC[C@H]1CC[C@H]1O 149069717 571985079 /nfs/dbraw/zinc/98/50/79/571985079.db2.gz HLDDNICNJSYXDT-JGVFFNPUSA-N 0 0 124.183 1.171 10 30 ADEERN CCC(C)=NN=c1cc[nH]n1C 388401680 571985108 /nfs/dbraw/zinc/98/51/08/571985108.db2.gz OJWMTOFFCHUFBW-UHFFFAOYSA-N 0 0 166.228 1.040 10 30 ADEERN C[C@@H](C#N)CN1CCC(C)(CO)CC1 401764913 571985166 /nfs/dbraw/zinc/98/51/66/571985166.db2.gz FOVNAEONMLVQTD-JTQLQIEISA-N 0 0 196.294 1.240 10 30 ADEERN N#Cc1cc(F)c(F)c(F)c1N 118852740 571985257 /nfs/dbraw/zinc/98/52/57/571985257.db2.gz CYIQQSRRBKQLMB-UHFFFAOYSA-N 0 0 172.109 1.558 10 30 ADEERN O=CCNc1ccccc1 13512594 571985330 /nfs/dbraw/zinc/98/53/30/571985330.db2.gz KPJFJUVCTWJRCU-UHFFFAOYSA-N 0 0 135.166 1.297 10 30 ADEERN C=CCC[C@@H](O)c1ccc(OC)nn1 234884767 571985383 /nfs/dbraw/zinc/98/53/83/571985383.db2.gz BVTQOSDISCFLAN-SECBINFHSA-N 0 0 194.234 1.485 10 30 ADEERN Cc1nc([C@@H](C#N)OCCO)cs1 235807657 571985418 /nfs/dbraw/zinc/98/54/18/571985418.db2.gz WKVKRFKKRDEFNN-MRVPVSSYSA-N 0 0 198.247 1.025 10 30 ADEERN C=C[C@@H](CO)[C@@H](O)c1ccc(C)cc1 169558442 571985461 /nfs/dbraw/zinc/98/54/61/571985461.db2.gz BBFUDWHTIQVOMZ-CMPLNLGQSA-N 0 0 192.258 1.823 10 30 ADEERN C[C@H](S)C(=O)NCCCC1CC1 235554339 571985493 /nfs/dbraw/zinc/98/54/93/571985493.db2.gz MXHCZBZQYISXPP-ZETCQYMHSA-N 0 0 187.308 1.611 10 30 ADEERN CC[C@@](C)(O)C#Cc1ccco1 196166239 571985526 /nfs/dbraw/zinc/98/55/26/571985526.db2.gz JMMPUPMCQZMIRX-SNVBAGLBSA-N 0 0 164.204 1.792 10 30 ADEERN C=C[C@H](CO)[C@@H](O)c1ccc(C)cc1 169558450 571985534 /nfs/dbraw/zinc/98/55/34/571985534.db2.gz BBFUDWHTIQVOMZ-ZYHUDNBSSA-N 0 0 192.258 1.823 10 30 ADEERN C=C[C@H](CO)[C@H](O)c1ccc(C)cc1 169558468 571985607 /nfs/dbraw/zinc/98/56/07/571985607.db2.gz BBFUDWHTIQVOMZ-PWSUYJOCSA-N 0 0 192.258 1.823 10 30 ADEERN Cc1ccc([C@H](C#N)OCCO)cc1 235807052 571986029 /nfs/dbraw/zinc/98/60/29/571986029.db2.gz KBDHMDQMPHKFJS-NSHDSACASA-N 0 0 191.230 1.569 10 30 ADEERN COC(=O)C=NNc1ccccc1 13513176 571985845 /nfs/dbraw/zinc/98/58/45/571985845.db2.gz QIGKBTVPJLUAIU-JXMROGBWSA-N 0 0 178.191 1.257 10 30 ADEERN C=CC[C@@H](O)c1ccc(OC)nn1 234884321 571985866 /nfs/dbraw/zinc/98/58/66/571985866.db2.gz FSYIMNVVOBFTIK-MRVPVSSYSA-N 0 0 180.207 1.095 10 30 ADEERN CC(C)CCN(C)C(=O)[C@H](C)S 300211325 571986404 /nfs/dbraw/zinc/98/64/04/571986404.db2.gz PJYBYYKXSHGMMN-QMMMGPOBSA-N 0 0 189.324 1.809 10 30 ADEERN C[C@H](CC#N)SCC(=O)NC1CC1 300855746 571986049 /nfs/dbraw/zinc/98/60/49/571986049.db2.gz OJARIIOAYCMWOU-SSDOTTSWSA-N 0 0 198.291 1.300 10 30 ADEERN C[C@@H]1CCC2=C(CCCC2=O)N1 196172609 571986419 /nfs/dbraw/zinc/98/64/19/571986419.db2.gz GPKDPMKEFJXIAU-SSDOTTSWSA-N 0 0 165.236 1.765 10 30 ADEERN CC(C)N1C=CC=CC(=O)C1 39103068 571986119 /nfs/dbraw/zinc/98/61/19/571986119.db2.gz ZPGQADPDUKRMKR-UHFFFAOYSA-N 0 0 151.209 1.349 10 30 ADEERN Cc1nn(C)c2cc(C#N)cnc12 219437875 571986379 /nfs/dbraw/zinc/98/63/79/571986379.db2.gz RQDVZRZWLHDOAY-UHFFFAOYSA-N 0 0 172.191 1.148 10 30 ADEERN CC=CC(=O)Cc1cncn1C 401763740 571986715 /nfs/dbraw/zinc/98/67/15/571986715.db2.gz JXOJGMVGRNHQKN-ARJAWSKDSA-N 0 0 164.208 1.108 10 30 ADEERN CC1=C(C)C(=O)C(=O)C=C1 13547056 571986684 /nfs/dbraw/zinc/98/66/84/571986684.db2.gz BXFMWAOAKKBZQT-UHFFFAOYSA-N 0 0 136.150 1.031 10 30 ADEERN CO/C=N/c1ccc(C(=O)OC)cc1 197887977 571986747 /nfs/dbraw/zinc/98/67/47/571986747.db2.gz YMSQWPNUUHRTGC-YRNVUSSQSA-N 0 0 193.202 1.779 10 30 ADEERN CC=CC(=O)c1ncccc1OC 234894640 571986755 /nfs/dbraw/zinc/98/67/55/571986755.db2.gz SOAFRAQWJITACI-UHFFFAOYSA-N 0 0 177.203 1.849 10 30 ADEERN C/N=C/C(=O)c1ccccc1 196170276 571986817 /nfs/dbraw/zinc/98/68/17/571986817.db2.gz YGSWNNHXBLJIRF-JXMROGBWSA-N 0 0 147.177 1.570 10 30 ADEERN CCC/C=C\C(=O)C(=O)OC 217993920 571987009 /nfs/dbraw/zinc/98/70/09/571987009.db2.gz QFYYSGOQIVRLLQ-WAYWQWQTSA-N 0 0 156.181 1.085 10 30 ADEERN Cc1cccc([C@H](C#N)OCCO)c1 235806947 571987014 /nfs/dbraw/zinc/98/70/14/571987014.db2.gz NQUUNNYCNGCZJP-NSHDSACASA-N 0 0 191.230 1.569 10 30 ADEERN CC(=O)/C(F)=C/Cl 206837870 571987020 /nfs/dbraw/zinc/98/70/20/571987020.db2.gz RKQPPBOMFULNKC-RQOWECAXSA-N 0 0 122.526 1.625 10 30 ADEERN C[C@@H](CC#N)SCC(=O)NC1CC1 300855749 571987167 /nfs/dbraw/zinc/98/71/67/571987167.db2.gz OJARIIOAYCMWOU-ZETCQYMHSA-N 0 0 198.291 1.300 10 30 ADEERN CC#CCC[NH2+]CC[C@@H](C)CC(=O)[O-] 320525328 571987181 /nfs/dbraw/zinc/98/71/81/571987181.db2.gz MRUGWCANEFJULR-SNVBAGLBSA-N 0 0 197.278 1.490 10 30 ADEERN N#C[C@H]1CN(C2CCCCC2)C(=O)O1 219443462 571987187 /nfs/dbraw/zinc/98/71/87/571987187.db2.gz NEEGQXJXASQQBP-VIFPVBQESA-N 0 0 194.234 1.663 10 30 ADEERN C=CC[C@H](O)CCCC(=O)OCC 217995838 571987199 /nfs/dbraw/zinc/98/71/99/571987199.db2.gz KCJCJYNHUUMRFE-VIFPVBQESA-N 0 0 186.251 1.657 10 30 ADEERN O=Cc1cc(CCS)ccc1O 196163344 571987251 /nfs/dbraw/zinc/98/72/51/571987251.db2.gz MHEOGYMFYVYZAA-UHFFFAOYSA-N 0 0 182.244 1.677 10 30 ADEERN Cc1cn([C@H](C)C#N)c(C)n1 114059931 571987341 /nfs/dbraw/zinc/98/73/41/571987341.db2.gz HJGAZBSEMBUXFJ-SSDOTTSWSA-N 0 0 149.197 1.585 10 30 ADEERN C=C(C)CNN=C(C)CCOC 393443047 571987389 /nfs/dbraw/zinc/98/73/89/571987389.db2.gz PHAFIVKXYIQOCA-UHFFFAOYSA-N 0 0 170.256 1.565 10 30 ADEERN CCn1nc2ccc(C#N)cc2n1 219438164 571987453 /nfs/dbraw/zinc/98/74/53/571987453.db2.gz HMLYLIZFGINKGO-UHFFFAOYSA-N 0 0 172.191 1.323 10 30 ADEERN C=C(C)CC(=O)[C@@H]1CSCCN1C 234343832 571987733 /nfs/dbraw/zinc/98/77/33/571987733.db2.gz MYMKCBJRDFJFTC-VIFPVBQESA-N 0 0 199.319 1.569 10 30 ADEERN C#C[C@@H](NC(=O)OCC)C(C)C 300851973 571987779 /nfs/dbraw/zinc/98/77/79/571987779.db2.gz FKEIURHUEBBMDC-MRVPVSSYSA-N 0 0 169.224 1.390 10 30 ADEERN CCOC[C@](C)(C#N)N1CCCC1 230075295 571987874 /nfs/dbraw/zinc/98/78/74/571987874.db2.gz DEWAZULAYDTGJE-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN CC(C)CCN(C)C(=O)[C@@H](C)S 300211324 571987919 /nfs/dbraw/zinc/98/79/19/571987919.db2.gz PJYBYYKXSHGMMN-MRVPVSSYSA-N 0 0 189.324 1.809 10 30 ADEERN Cc1ccc2c(C#N)n(C)nc2c1 219432330 571987921 /nfs/dbraw/zinc/98/79/21/571987921.db2.gz JFSKXXHPNHBEDH-UHFFFAOYSA-N 0 0 171.203 1.753 10 30 ADEERN C=CCC[C@@]1(CO)CCC[C@H]1O 218003608 571987924 /nfs/dbraw/zinc/98/79/24/571987924.db2.gz XJVVIQJSOOHXTG-ZJUUUORDSA-N 0 0 170.252 1.476 10 30 ADEERN COC1(OC)CC(CC#N)(CC#N)C1 26438547 571987931 /nfs/dbraw/zinc/98/79/31/571987931.db2.gz IFZXRABJBJFNCW-UHFFFAOYSA-N 0 0 194.234 1.583 10 30 ADEERN C[C@@H](C=O)CCc1cncn1C 401801177 571988288 /nfs/dbraw/zinc/98/82/88/571988288.db2.gz UGLACKHWKRVYLF-MRVPVSSYSA-N 0 0 166.224 1.188 10 30 ADEERN C=CCCOc1cccc(C#N)n1 81621158 571988652 /nfs/dbraw/zinc/98/86/52/571988652.db2.gz SGIXIUYXHQQBRA-UHFFFAOYSA-N 0 0 174.203 1.908 10 30 ADEERN CN[C@@H](C#N)CS[C@@H](C)C(C)C 234493937 571988768 /nfs/dbraw/zinc/98/87/68/571988768.db2.gz SAPMATMOOYNFAE-IUCAKERBSA-N 0 0 186.324 1.876 10 30 ADEERN C#C[C@@H](N[C@H](C)C(=O)OCC)C(C)C 300854721 571988898 /nfs/dbraw/zinc/98/88/98/571988898.db2.gz FUKIFOPZTBVMDO-NXEZZACHSA-N 0 0 197.278 1.185 10 30 ADEERN C#C[C@H](C)Nc1ccc(C#N)c(C#N)c1 235559599 571988927 /nfs/dbraw/zinc/98/89/27/571988927.db2.gz WFJPVHJJLNLBAG-VIFPVBQESA-N 0 0 195.225 1.864 10 30 ADEERN CC#CC(=O)N1CCCC[C@H]1C 196175988 571988986 /nfs/dbraw/zinc/98/89/86/571988986.db2.gz DRKMKXMIUVPPJP-SECBINFHSA-N 0 0 165.236 1.411 10 30 ADEERN C#C[C@H](N[C@H](C)C(=O)OCC)C(C)C 300854724 571989309 /nfs/dbraw/zinc/98/93/09/571989309.db2.gz FUKIFOPZTBVMDO-ZJUUUORDSA-N 0 0 197.278 1.185 10 30 ADEERN CC(C)c1ccc(C#N)c(=O)n1C 41605653 571989320 /nfs/dbraw/zinc/98/93/20/571989320.db2.gz URFVASULOPMJHX-UHFFFAOYSA-N 0 0 176.219 1.380 10 30 ADEERN N#CCc1cc(F)c(O)c(O)c1F 196177398 571989327 /nfs/dbraw/zinc/98/93/27/571989327.db2.gz NXHLJCQCJWRGSK-UHFFFAOYSA-N 0 0 185.129 1.442 10 30 ADEERN C=C1CCC[C@H](CO)C1 196177758 571989430 /nfs/dbraw/zinc/98/94/30/571989430.db2.gz NUYQGTBSJUSQJU-QMMMGPOBSA-N 0 0 126.199 1.725 10 30 ADEERN C#C[C@@H](NCc1noc(C)n1)C(C)C 300854617 571989485 /nfs/dbraw/zinc/98/94/85/571989485.db2.gz FRGLOMSOCGOYQY-SECBINFHSA-N 0 0 193.250 1.125 10 30 ADEERN CO[C@@H]1C=CC(=O)C1(C)C 196177422 571989533 /nfs/dbraw/zinc/98/95/33/571989533.db2.gz NRAZJWCMTZKAQB-SSDOTTSWSA-N 0 0 140.182 1.167 10 30 ADEERN C#C[C@H](N[C@@H](C)C(=O)OCC)C(C)C 300854722 571989600 /nfs/dbraw/zinc/98/96/00/571989600.db2.gz FUKIFOPZTBVMDO-UWVGGRQHSA-N 0 0 197.278 1.185 10 30 ADEERN C#CC[C@@H](C)Nc1cnnn1CCC 300854743 571989630 /nfs/dbraw/zinc/98/96/30/571989630.db2.gz KAJIJXPESDNDSI-SECBINFHSA-N 0 0 192.266 1.512 10 30 ADEERN CCS[C@H](O)C#C[Si](C)(C)C 196176004 571989639 /nfs/dbraw/zinc/98/96/39/571989639.db2.gz VCYXPEZJQUSVRN-QMMMGPOBSA-N 0 0 188.368 1.939 10 30 ADEERN C#C[C@@H](N[C@@H](C)C(=O)OCC)C(C)C 300854723 571989642 /nfs/dbraw/zinc/98/96/42/571989642.db2.gz FUKIFOPZTBVMDO-VHSXEESVSA-N 0 0 197.278 1.185 10 30 ADEERN CN[C@@]1(C#N)CCC[C@@H](C)[C@@H]1C 222195556 571989645 /nfs/dbraw/zinc/98/96/45/571989645.db2.gz FHAZMEPQTVFZEC-KXUCPTDWSA-N 0 0 166.268 1.924 10 30 ADEERN CN[C@@H](C#N)CSCCC(C)C 234490180 571989651 /nfs/dbraw/zinc/98/96/51/571989651.db2.gz JTJVABJXPSCQMX-VIFPVBQESA-N 0 0 186.324 1.877 10 30 ADEERN C[C@H](S)C(=O)NC[C@H](C)C1CC1 235556742 571989683 /nfs/dbraw/zinc/98/96/83/571989683.db2.gz KKZCOULORWZASL-BQBZGAKWSA-N 0 0 187.308 1.467 10 30 ADEERN CC[C@H](C)[C@@H](C)NC(=O)[C@H](C)S 300212686 571989696 /nfs/dbraw/zinc/98/96/96/571989696.db2.gz XCRXBDZDCYVTRB-RNJXMRFFSA-N 0 0 189.324 1.856 10 30 ADEERN C#CC[C@H](C)Nc1cnnn1CCC 300854744 571989790 /nfs/dbraw/zinc/98/97/90/571989790.db2.gz KAJIJXPESDNDSI-VIFPVBQESA-N 0 0 192.266 1.512 10 30 ADEERN C#Cc1cc(C#C)c(N)c(C#C)c1 139941464 571990271 /nfs/dbraw/zinc/99/02/71/571990271.db2.gz DSLMKYRREGNUBJ-UHFFFAOYSA-N 0 0 165.195 1.213 10 30 ADEERN C#C[C@@H](NC(=O)CCC=C)C(C)C 300857175 571990286 /nfs/dbraw/zinc/99/02/86/571990286.db2.gz GACFDUYTXLZLKY-SNVBAGLBSA-N 0 0 179.263 1.727 10 30 ADEERN C=C[C@@H](C)CCCCO 139942492 571989870 /nfs/dbraw/zinc/98/98/70/571989870.db2.gz ACVHBJQXYLVYOW-MRVPVSSYSA-N 0 0 128.215 1.971 10 30 ADEERN C#C[C@@H](NC(=O)CCSC)C(C)C 300854658 571989965 /nfs/dbraw/zinc/98/99/65/571989965.db2.gz FSBZSDYUSNTVPC-SECBINFHSA-N 0 0 199.319 1.514 10 30 ADEERN CSc1oc(C)nc1C#N 34566904 571989988 /nfs/dbraw/zinc/98/99/88/571989988.db2.gz YOUNXTXRKRNBMZ-UHFFFAOYSA-N 0 0 154.194 1.577 10 30 ADEERN C#C[C@H](NC(=O)CCSC)C(C)C 300854659 571989996 /nfs/dbraw/zinc/98/99/96/571989996.db2.gz FSBZSDYUSNTVPC-VIFPVBQESA-N 0 0 199.319 1.514 10 30 ADEERN C=C1CCC[C@@H](CO)C1 196177765 571990006 /nfs/dbraw/zinc/99/00/06/571990006.db2.gz NUYQGTBSJUSQJU-MRVPVSSYSA-N 0 0 126.199 1.725 10 30 ADEERN O=C[C@H]1CC12C=CC=C2 196174498 571990011 /nfs/dbraw/zinc/99/00/11/571990011.db2.gz LFGGYWPAPZBNPA-SSDOTTSWSA-N 0 0 120.151 1.318 10 30 ADEERN CCc1nccn1-c1cccc(C#N)n1 81599012 571990041 /nfs/dbraw/zinc/99/00/41/571990041.db2.gz MAQSKSLANYUYQM-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN OCCON=C1CCCCC1 196172687 571990074 /nfs/dbraw/zinc/99/00/74/571990074.db2.gz RZMFMZAXLPWYQZ-UHFFFAOYSA-N 0 0 157.213 1.315 10 30 ADEERN O=C1C=CC2=C(CCC2)[C@]12CO2 139937636 571990236 /nfs/dbraw/zinc/99/02/36/571990236.db2.gz LOSULYBMFZDYRN-SNVBAGLBSA-N 0 0 162.188 1.375 10 30 ADEERN N#CCc1c[nH]c(-c2cccc(O)c2)n1 74236314 571990284 /nfs/dbraw/zinc/99/02/84/571990284.db2.gz KCFNNJMWGCPSAP-UHFFFAOYSA-N 0 0 199.213 1.848 10 30 ADEERN C#C[C@H](NC(=O)CCC=C)C(C)C 300857174 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/nfs/dbraw/zinc/00/52/45/572005245.db2.gz JAGXEXFODUFZBE-RKDXNWHRSA-N 0 0 158.241 1.739 10 30 ADEERN N#Cc1nc(C2[C@H]3CCC[C@@H]23)oc1N 165187332 572005298 /nfs/dbraw/zinc/00/52/98/572005298.db2.gz FLPHZGOIYDCTHK-OFWQXNEASA-N 0 0 189.218 1.642 10 30 ADEERN CCC[C@H](C=O)C(=O)N(CC)CC 238262713 572005351 /nfs/dbraw/zinc/00/53/51/572005351.db2.gz PKCNXKOMJNIWKI-SECBINFHSA-N 0 0 185.267 1.470 10 30 ADEERN Cc1cccc(O)c1/C=N/O 14488697 572005413 /nfs/dbraw/zinc/00/54/13/572005413.db2.gz MNXGHDRTOLRMLI-WEVVVXLNSA-N 0 0 151.165 1.509 10 30 ADEERN C=C(C)[C@@H]1CC(=O)C(C)=C[C@@H]1O 14487914 572005488 /nfs/dbraw/zinc/00/54/88/572005488.db2.gz IQBZOAYOGMNFPL-WPRPVWTQSA-N 0 0 166.220 1.459 10 30 endogenous,in-man ADEERN COc1ccc(/C=N/O)o1 14452869 572005554 /nfs/dbraw/zinc/00/55/54/572005554.db2.gz WDFAOFSMTZBZCN-QPJJXVBHSA-N 0 0 141.126 1.096 10 30 ADEERN C=C(C)[C@H]1CC(=O)C(C)=C[C@H]1O 14487920 572005559 /nfs/dbraw/zinc/00/55/59/572005559.db2.gz IQBZOAYOGMNFPL-PSASIEDQSA-N 0 0 166.220 1.459 10 30 endogenous,in-man ADEERN CCCNC(=NN)c1ccoc1C 42035841 572005603 /nfs/dbraw/zinc/00/56/03/572005603.db2.gz LAWCDGSAMGMVIE-UHFFFAOYSA-N 0 0 181.239 1.208 10 30 ADEERN CC(=O)O[C@@H](C#N)C(C)C 14488956 572005604 /nfs/dbraw/zinc/00/56/04/572005604.db2.gz OGXVTSXSSPXBMW-ZETCQYMHSA-N 0 0 141.170 1.098 10 30 ADEERN CC(C)[C@H]1CCC(CO)=CC1=O 14488046 572005685 /nfs/dbraw/zinc/00/56/85/572005685.db2.gz KBMLZJYXIJEWHK-SECBINFHSA-N 0 0 168.236 1.540 10 30 ADEERN CC(=O)O[C@@H](C#N)CC(C)C 14491086 572005792 /nfs/dbraw/zinc/00/57/92/572005792.db2.gz YLBOZVGKMMPBRU-MRVPVSSYSA-N 0 0 155.197 1.488 10 30 ADEERN CC/C(=N\O)C(C)C 34333515 572005808 /nfs/dbraw/zinc/00/58/08/572005808.db2.gz MNKQRNPROVRGKF-VOTSOKGWSA-N 0 0 115.176 1.883 10 30 ADEERN C=C(C)[C@@H]1CC(=O)C(C)=C[C@H]1O 14487918 572005817 /nfs/dbraw/zinc/00/58/17/572005817.db2.gz IQBZOAYOGMNFPL-WCBMZHEXSA-N 0 0 166.220 1.459 10 30 endogenous,in-man ADEERN CCSC[C@@](C#N)(NC)C1CC1 68907813 572008042 /nfs/dbraw/zinc/00/80/42/572008042.db2.gz MSKVTGCQCUWSIQ-SECBINFHSA-N 0 0 184.308 1.631 10 30 ADEERN C=C(C)[C@@H](C)C(=O)OCC 5650654 572006162 /nfs/dbraw/zinc/00/61/62/572006162.db2.gz SXPQDNXOZYVMPQ-SSDOTTSWSA-N 0 0 142.198 1.762 10 30 ADEERN O/N=C1/C=Nc2ccccc21 14517274 572006173 /nfs/dbraw/zinc/00/61/73/572006173.db2.gz IGRUUAZTAKFTCS-NTMALXAHSA-N 0 0 146.149 1.581 10 30 ADEERN C=C1CC[C@H](O)[C@@]2(C)C=CC(=O)C[C@H]12 14511885 572006291 /nfs/dbraw/zinc/00/62/91/572006291.db2.gz QHOKXDBQIFVQBR-WOPDTQHZSA-N 0 0 192.258 1.849 10 30 ADEERN CCOC[C@@](C#N)(NC(C)C)C1CC1 68906690 572006599 /nfs/dbraw/zinc/00/65/99/572006599.db2.gz GOSPFWGWUJQIJW-LLVKDONJSA-N 0 0 196.294 1.693 10 30 ADEERN C/C=C\C(=O)CCOCCOC 687697895 572006504 /nfs/dbraw/zinc/00/65/04/572006504.db2.gz SGYTYWSLWCRNRL-ARJAWSKDSA-N 0 0 172.224 1.185 10 30 ADEERN CCN[C@@](C#N)(COCC)C1CC1 68906648 572006527 /nfs/dbraw/zinc/00/65/27/572006527.db2.gz CGNAGSIEAUYXJZ-JTQLQIEISA-N 0 0 182.267 1.305 10 30 ADEERN CCCCCOC[C@@](N)(C#N)C1CC1 68907058 572006542 /nfs/dbraw/zinc/00/65/42/572006542.db2.gz BJLYEOGWLBPUHY-NSHDSACASA-N 0 0 196.294 1.824 10 30 ADEERN CC[C@@H](C)OC[C@](C#N)(NC)C1CC1 68907071 572006799 /nfs/dbraw/zinc/00/67/99/572006799.db2.gz DOPMDMNKCCVBCO-KOLCDFICSA-N 0 0 196.294 1.693 10 30 ADEERN CC#CC#CCc1cccc(O)c1 14504041 572006855 /nfs/dbraw/zinc/00/68/55/572006855.db2.gz GRZBOHMTWJKTPB-UHFFFAOYSA-N 0 0 170.211 1.961 10 30 ADEERN CCOC[C@@](C#N)(NC1CC1)C1CC1 68906682 572006788 /nfs/dbraw/zinc/00/67/88/572006788.db2.gz YKTDOCQYMFDDNJ-LLVKDONJSA-N 0 0 194.278 1.447 10 30 ADEERN CC[C@@H](C)OC[C@@](C#N)(NC)C1CC1 68907077 572006809 /nfs/dbraw/zinc/00/68/09/572006809.db2.gz DOPMDMNKCCVBCO-MWLCHTKSSA-N 0 0 196.294 1.693 10 30 ADEERN CSC[C@@](C#N)(NC1CC1)C1CC1 68909773 572006829 /nfs/dbraw/zinc/00/68/29/572006829.db2.gz FGVNXMJHRZHJJN-SNVBAGLBSA-N 0 0 196.319 1.774 10 30 ADEERN CCCCOC[C@@](C#N)(NC)C1CC1 68907002 572006852 /nfs/dbraw/zinc/00/68/52/572006852.db2.gz CJSYATHYVJDLJX-LLVKDONJSA-N 0 0 196.294 1.695 10 30 ADEERN O/N=C/c1ccnc2c(O)cccc12 14508040 572006916 /nfs/dbraw/zinc/00/69/16/572006916.db2.gz IJEYDQUPDYDOLR-WUXMJOGZSA-N 0 0 188.186 1.749 10 30 ADEERN CSC[C@](C#N)(NC1CC1)C1CC1 68909768 572006921 /nfs/dbraw/zinc/00/69/21/572006921.db2.gz FGVNXMJHRZHJJN-JTQLQIEISA-N 0 0 196.319 1.774 10 30 ADEERN CC(C)(C)OC[C@@](N)(C#N)C1CC1 68905405 572006925 /nfs/dbraw/zinc/00/69/25/572006925.db2.gz XYQOIWOZRIVLEX-JTQLQIEISA-N 0 0 182.267 1.433 10 30 ADEERN CC(C)COCC(=O)N(C)CCC#N 34675158 572006973 /nfs/dbraw/zinc/00/69/73/572006973.db2.gz DWGWZINWIRGTSS-UHFFFAOYSA-N 0 0 198.266 1.031 10 30 ADEERN N#C[C@@](N)(COC1CCCC1)C1CC1 68906508 572007034 /nfs/dbraw/zinc/00/70/34/572007034.db2.gz GRPXPBKCKBZSMS-LLVKDONJSA-N 0 0 194.278 1.577 10 30 ADEERN C=C1CC[C@H](O)[C@]2(C)C=CC(=O)C[C@H]12 14511882 572007037 /nfs/dbraw/zinc/00/70/37/572007037.db2.gz QHOKXDBQIFVQBR-GRYCIOLGSA-N 0 0 192.258 1.849 10 30 ADEERN C=C(C(=O)OC)C1CCCC1 114221117 572011522 /nfs/dbraw/zinc/01/15/22/572011522.db2.gz RRIICLUYXPMEBM-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN C=C(CC)C[C@H](CCO)C(C)=O 232852172 572007059 /nfs/dbraw/zinc/00/70/59/572007059.db2.gz KEFINEABMIBNQI-JTQLQIEISA-N 0 0 170.252 1.930 10 30 ADEERN CC(C)SC[C@](N)(C#N)C1CC1 68909727 572007069 /nfs/dbraw/zinc/00/70/69/572007069.db2.gz MLGFHZHHDZDDSX-SECBINFHSA-N 0 0 184.308 1.759 10 30 ADEERN C#CCOCSc1nnc(C)o1 393448915 572007097 /nfs/dbraw/zinc/00/70/97/572007097.db2.gz CZFMNAUUTURJIS-UHFFFAOYSA-N 0 0 184.220 1.077 10 30 ADEERN CC(C)CCOC[C@@](N)(C#N)C1CC1 68905932 572007116 /nfs/dbraw/zinc/00/71/16/572007116.db2.gz BPHIPAOXYGHDPN-NSHDSACASA-N 0 0 196.294 1.680 10 30 ADEERN CC1=CC(C)(C)[C@@H](CO)CC1=O 14492130 572007124 /nfs/dbraw/zinc/00/71/24/572007124.db2.gz CCTKAZRWGGGQKH-MRVPVSSYSA-N 0 0 168.236 1.540 10 30 ADEERN COC[C@@](C#N)(NC(C)C)C1CC1 68906618 572007128 /nfs/dbraw/zinc/00/71/28/572007128.db2.gz VGBQBGTVKIDZNU-SNVBAGLBSA-N 0 0 182.267 1.303 10 30 ADEERN CN[C@](C#N)(COC1CCC1)C1CC1 68907322 572007143 /nfs/dbraw/zinc/00/71/43/572007143.db2.gz ICLUUOPOLQAODJ-LLVKDONJSA-N 0 0 194.278 1.447 10 30 ADEERN O=C(CCS)OC1CC1 114173916 572007154 /nfs/dbraw/zinc/00/71/54/572007154.db2.gz SHFYXNHIWLESFT-UHFFFAOYSA-N 0 0 146.211 1.012 10 30 ADEERN CCN[C@](C#N)(CSC)C1CC1 68909848 572007174 /nfs/dbraw/zinc/00/71/74/572007174.db2.gz NDBUTWVWUJSMIE-SECBINFHSA-N 0 0 184.308 1.631 10 30 ADEERN C=C1CC[C@H](O)[C@]2(C)C=CC(=O)C[C@@H]12 14511888 572007202 /nfs/dbraw/zinc/00/72/02/572007202.db2.gz QHOKXDBQIFVQBR-SDDRHHMPSA-N 0 0 192.258 1.849 10 30 ADEERN CC1=CC(C)(C)CC(=O)C1=O 14511385 572007205 /nfs/dbraw/zinc/00/72/05/572007205.db2.gz GKOBUKITZSFCJC-UHFFFAOYSA-N 0 0 152.193 1.984 10 30 ADEERN CC(C)OC(=O)[C@H](C)C#N 34621646 572007569 /nfs/dbraw/zinc/00/75/69/572007569.db2.gz PVWGZXZMYBHKKP-ZCFIWIBFSA-N 0 0 141.170 1.098 10 30 ADEERN CC[C@H](C)OC[C@](N)(C#N)C1CC1 68907114 572007261 /nfs/dbraw/zinc/00/72/61/572007261.db2.gz QEGRJLOZPMBZFF-WCBMZHEXSA-N 0 0 182.267 1.433 10 30 ADEERN CCCCOC[C@@](N)(C#N)C1CC1 68907012 572007269 /nfs/dbraw/zinc/00/72/69/572007269.db2.gz PIKBSIKATDKDOY-JTQLQIEISA-N 0 0 182.267 1.434 10 30 ADEERN CCCN[C@@](C#N)(COCC)C1CC1 68906673 572007314 /nfs/dbraw/zinc/00/73/14/572007314.db2.gz BVVQKRGSIKQDRU-NSHDSACASA-N 0 0 196.294 1.695 10 30 ADEERN CCCCCOC[C@](N)(C#N)C1CC1 68907063 572007317 /nfs/dbraw/zinc/00/73/17/572007317.db2.gz BJLYEOGWLBPUHY-LLVKDONJSA-N 0 0 196.294 1.824 10 30 ADEERN COc1cccnc1C[C@@H](C)C=O 234941532 572007346 /nfs/dbraw/zinc/00/73/46/572007346.db2.gz NPBQXSREYYWYSK-MRVPVSSYSA-N 0 0 179.219 1.468 10 30 ADEERN CC[C@H](C)OC[C@@](C#N)(NC)C1CC1 68907084 572007374 /nfs/dbraw/zinc/00/73/74/572007374.db2.gz DOPMDMNKCCVBCO-GXSJLCMTSA-N 0 0 196.294 1.693 10 30 ADEERN COC[C@@](C#N)(NC1CC1)C1CC1 68906607 572007454 /nfs/dbraw/zinc/00/74/54/572007454.db2.gz GYPPQKCVDMTTJI-SNVBAGLBSA-N 0 0 180.251 1.057 10 30 ADEERN CN[C@](C#N)(COC(C)C)C1CC1 68906024 572007468 /nfs/dbraw/zinc/00/74/68/572007468.db2.gz KZLWLMIXWSLTTC-SNVBAGLBSA-N 0 0 182.267 1.303 10 30 ADEERN COCCOCCC(=O)C1=CCCC1 687697866 572007492 /nfs/dbraw/zinc/00/74/92/572007492.db2.gz LGFUFDUPBPSJMC-UHFFFAOYSA-N 0 0 198.262 1.719 10 30 ADEERN CCN[C@@](C#N)(CSC)C1CC1 68909855 572007493 /nfs/dbraw/zinc/00/74/93/572007493.db2.gz NDBUTWVWUJSMIE-VIFPVBQESA-N 0 0 184.308 1.631 10 30 ADEERN C[C@@H]1CC(=O)C=C([C@@H]2CCOC2)C1 687697887 572007521 /nfs/dbraw/zinc/00/75/21/572007521.db2.gz QRXFZVIBNHLSHG-DTWKUNHWSA-N 0 0 180.247 1.948 10 30 ADEERN Cc1nn(CC#N)cc1Cl 2537503 572014029 /nfs/dbraw/zinc/01/40/29/572014029.db2.gz MJYOZXLDFJSMTN-UHFFFAOYSA-N 0 0 155.588 1.369 10 30 ADEERN CN[C@@](C#N)(COC(C)C)C1CC1 68906020 572007731 /nfs/dbraw/zinc/00/77/31/572007731.db2.gz KZLWLMIXWSLTTC-JTQLQIEISA-N 0 0 182.267 1.303 10 30 ADEERN CCCOC[C@@](C#N)(NCC)C1CC1 68906961 572007695 /nfs/dbraw/zinc/00/76/95/572007695.db2.gz WSQXWRDDQXBUGV-LLVKDONJSA-N 0 0 196.294 1.695 10 30 ADEERN CN[C@@](C#N)(COCC(C)C)C1CC1 68905968 572007705 /nfs/dbraw/zinc/00/77/05/572007705.db2.gz QLEQIIHKWRTKRA-NSHDSACASA-N 0 0 196.294 1.551 10 30 ADEERN CCCCOC[C@](C#N)(NC)C1CC1 68906999 572007760 /nfs/dbraw/zinc/00/77/60/572007760.db2.gz CJSYATHYVJDLJX-NSHDSACASA-N 0 0 196.294 1.695 10 30 ADEERN CCCSC[C@](N)(C#N)C1CC1 68908056 572007833 /nfs/dbraw/zinc/00/78/33/572007833.db2.gz VHVAHWHHDLMGGA-SECBINFHSA-N 0 0 184.308 1.761 10 30 ADEERN COc1cccnc1C[C@H](C)C=O 234942760 572007878 /nfs/dbraw/zinc/00/78/78/572007878.db2.gz NPBQXSREYYWYSK-QMMMGPOBSA-N 0 0 179.219 1.468 10 30 ADEERN CCOC[C@](C#N)(NC(C)C)C1CC1 68906686 572007896 /nfs/dbraw/zinc/00/78/96/572007896.db2.gz GOSPFWGWUJQIJW-NSHDSACASA-N 0 0 196.294 1.693 10 30 ADEERN COC[C@](C#N)(NC(C)C)C1CC1 68906619 572007910 /nfs/dbraw/zinc/00/79/10/572007910.db2.gz VGBQBGTVKIDZNU-JTQLQIEISA-N 0 0 182.267 1.303 10 30 ADEERN N#Cc1nccnc1Nc1ccccn1 687698111 572007912 /nfs/dbraw/zinc/00/79/12/572007912.db2.gz XVFMWKWOTGUKLF-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN CCSC[C@](C#N)(NC)C1CC1 68907806 572008055 /nfs/dbraw/zinc/00/80/55/572008055.db2.gz MSKVTGCQCUWSIQ-VIFPVBQESA-N 0 0 184.308 1.631 10 30 ADEERN CC(C)OC(=O)[C@@H](C)C#N 34621645 572007952 /nfs/dbraw/zinc/00/79/52/572007952.db2.gz PVWGZXZMYBHKKP-LURJTMIESA-N 0 0 141.170 1.098 10 30 ADEERN N#C[C@](N)(COC1CCCC1)C1CC1 68906504 572007973 /nfs/dbraw/zinc/00/79/73/572007973.db2.gz GRPXPBKCKBZSMS-NSHDSACASA-N 0 0 194.278 1.577 10 30 ADEERN C/C=C/C(=O)CCOCCOC 687697896 572007981 /nfs/dbraw/zinc/00/79/81/572007981.db2.gz SGYTYWSLWCRNRL-ONEGZZNKSA-N 0 0 172.224 1.185 10 30 ADEERN N#C[C@@](N)(COCC1CC1)C1CC1 68906388 572007986 /nfs/dbraw/zinc/00/79/86/572007986.db2.gz LGWISRXSUJPQCB-SNVBAGLBSA-N 0 0 180.251 1.044 10 30 ADEERN CCC(C)(C)OC[C@@](N)(C#N)C1CC1 68905608 572008002 /nfs/dbraw/zinc/00/80/02/572008002.db2.gz MZFCUOJDEVUDDV-NSHDSACASA-N 0 0 196.294 1.823 10 30 ADEERN CCN[C@](C#N)(COCC)C1CC1 68906644 572008007 /nfs/dbraw/zinc/00/80/07/572008007.db2.gz CGNAGSIEAUYXJZ-SNVBAGLBSA-N 0 0 182.267 1.305 10 30 ADEERN CCOC[C@](C#N)(NC1CC1)C1CC1 68906678 572008009 /nfs/dbraw/zinc/00/80/09/572008009.db2.gz YKTDOCQYMFDDNJ-NSHDSACASA-N 0 0 194.278 1.447 10 30 ADEERN CCCOC[C@](N)(C#N)C1CC1 68906969 572008013 /nfs/dbraw/zinc/00/80/13/572008013.db2.gz SRQIMQGWKLKUIN-SECBINFHSA-N 0 0 168.240 1.044 10 30 ADEERN O=C1CCC2=C1N1CCC[C@H]1OC2 14585856 572007936 /nfs/dbraw/zinc/00/79/36/572007936.db2.gz MTHASAHNRVFFOM-SECBINFHSA-N 0 0 179.219 1.056 10 30 endogenous,in-man ADEERN Cc1occc1SCC[C@H](N)C#N 235821485 572008121 /nfs/dbraw/zinc/00/81/21/572008121.db2.gz XYALMLGKSBPABI-QMMMGPOBSA-N 0 0 196.275 1.921 10 30 ADEERN CCCOC[C@](C#N)(NCC)C1CC1 68906958 572008124 /nfs/dbraw/zinc/00/81/24/572008124.db2.gz WSQXWRDDQXBUGV-NSHDSACASA-N 0 0 196.294 1.695 10 30 ADEERN C=C1CC[C@H](O)[C@@]2(C)C=CC(=O)C[C@@H]12 14511891 572008135 /nfs/dbraw/zinc/00/81/35/572008135.db2.gz QHOKXDBQIFVQBR-SRVKXCTJSA-N 0 0 192.258 1.849 10 30 ADEERN COC[C@](C#N)(NC1CC1)C1CC1 68906601 572008210 /nfs/dbraw/zinc/00/82/10/572008210.db2.gz GYPPQKCVDMTTJI-JTQLQIEISA-N 0 0 180.251 1.057 10 30 ADEERN C[C@H]1CC(=O)C=C([C@H]2CCOC2)C1 687697886 572008222 /nfs/dbraw/zinc/00/82/22/572008222.db2.gz QRXFZVIBNHLSHG-BDAKNGLRSA-N 0 0 180.247 1.948 10 30 ADEERN CCC(CC)N(C)C(=O)[C@H](C)S 232854053 572008227 /nfs/dbraw/zinc/00/82/27/572008227.db2.gz JZVVGSFHWICXTN-ZETCQYMHSA-N 0 0 189.324 1.952 10 30 ADEERN CN[C@](C#N)(COC(C)(C)C)C1CC1 68905371 572008286 /nfs/dbraw/zinc/00/82/86/572008286.db2.gz XFUGXJHEYIIGMK-LLVKDONJSA-N 0 0 196.294 1.693 10 30 ADEERN CC(C)COC[C@@](N)(C#N)C1CC1 68905986 572008449 /nfs/dbraw/zinc/00/84/49/572008449.db2.gz APCOKRVOHDMYNH-JTQLQIEISA-N 0 0 182.267 1.290 10 30 ADEERN N#C[C@](N)(COC1CCC1)C1CC1 68907334 572008336 /nfs/dbraw/zinc/00/83/36/572008336.db2.gz NWPWJELPNTZDMT-JTQLQIEISA-N 0 0 180.251 1.187 10 30 ADEERN CC(C)[C@@]12C[C@@H]1C(CO)=CC2=O 14510775 572008387 /nfs/dbraw/zinc/00/83/87/572008387.db2.gz GFMJTKMWLNEZHB-SCZZXKLOSA-N 0 0 166.220 1.150 10 30 ADEERN CN[C@@](C#N)(COC1CCC1)C1CC1 68907325 572008394 /nfs/dbraw/zinc/00/83/94/572008394.db2.gz ICLUUOPOLQAODJ-NSHDSACASA-N 0 0 194.278 1.447 10 30 ADEERN CC(C)COC[C@](N)(C#N)C1CC1 68905990 572008403 /nfs/dbraw/zinc/00/84/03/572008403.db2.gz APCOKRVOHDMYNH-SNVBAGLBSA-N 0 0 182.267 1.290 10 30 ADEERN CC[C@@H](C)OC[C@@](N)(C#N)C1CC1 68907104 572008686 /nfs/dbraw/zinc/00/86/86/572008686.db2.gz QEGRJLOZPMBZFF-SCZZXKLOSA-N 0 0 182.267 1.433 10 30 ADEERN C[C@H](NCC#N)c1ccccc1F 42237632 572008689 /nfs/dbraw/zinc/00/86/89/572008689.db2.gz ANDGZGZOYOGKIX-QMMMGPOBSA-N 0 0 178.210 2.000 10 30 ADEERN CC[C@H](C)OC[C@@](N)(C#N)C1CC1 68907107 572008700 /nfs/dbraw/zinc/00/87/00/572008700.db2.gz QEGRJLOZPMBZFF-WPRPVWTQSA-N 0 0 182.267 1.433 10 30 ADEERN CCN[C@](C#N)(COC(C)C)C1CC1 68906036 572008718 /nfs/dbraw/zinc/00/87/18/572008718.db2.gz AYWINCNQUJWGQT-LLVKDONJSA-N 0 0 196.294 1.693 10 30 ADEERN CC1=CC(=O)CC(C)(C)[C@H]1CO 14492162 572008749 /nfs/dbraw/zinc/00/87/49/572008749.db2.gz KURIDZCRFQNRTO-VIFPVBQESA-N 0 0 168.236 1.540 10 30 ADEERN Cc1coc(SCC[C@@H](N)C#N)n1 235817950 572008772 /nfs/dbraw/zinc/00/87/72/572008772.db2.gz FXJCXADKNLBWJV-SSDOTTSWSA-N 0 0 197.263 1.316 10 30 ADEERN CC[C@H](C)OC[C@](C#N)(NC)C1CC1 68907074 572008794 /nfs/dbraw/zinc/00/87/94/572008794.db2.gz DOPMDMNKCCVBCO-ONGXEEELSA-N 0 0 196.294 1.693 10 30 ADEERN CC/C=C\C(=O)CCOCC 687697881 572008880 /nfs/dbraw/zinc/00/88/80/572008880.db2.gz PZATZRZCLJFKEZ-WAYWQWQTSA-N 0 0 156.225 1.948 10 30 ADEERN CCC(C)(C)OC[C@](N)(C#N)C1CC1 68905616 572008816 /nfs/dbraw/zinc/00/88/16/572008816.db2.gz MZFCUOJDEVUDDV-LLVKDONJSA-N 0 0 196.294 1.823 10 30 ADEERN CCCSC[C@@](N)(C#N)C1CC1 68908051 572008821 /nfs/dbraw/zinc/00/88/21/572008821.db2.gz VHVAHWHHDLMGGA-VIFPVBQESA-N 0 0 184.308 1.761 10 30 ADEERN C[C@H]1CC(=O)C=C([C@@H]2CCOC2)C1 687697889 572008865 /nfs/dbraw/zinc/00/88/65/572008865.db2.gz QRXFZVIBNHLSHG-RKDXNWHRSA-N 0 0 180.247 1.948 10 30 ADEERN CCCOC[C@@](N)(C#N)C1CC1 68906965 572008871 /nfs/dbraw/zinc/00/88/71/572008871.db2.gz SRQIMQGWKLKUIN-VIFPVBQESA-N 0 0 168.240 1.044 10 30 ADEERN CC#Cc1cccnc1NC(C)=O 221318132 572009005 /nfs/dbraw/zinc/00/90/05/572009005.db2.gz FSFPDNCPNJYVJZ-UHFFFAOYSA-N 0 0 174.203 1.411 10 30 ADEERN C#C[C@@H](NCc1nonc1C)C(C)C 300881888 572009032 /nfs/dbraw/zinc/00/90/32/572009032.db2.gz IYYZFDABJKKMCV-SECBINFHSA-N 0 0 193.250 1.125 10 30 ADEERN C=C(C)/C=N\N(C)C 14592980 572009100 /nfs/dbraw/zinc/00/91/00/572009100.db2.gz QNIXILGOUVOCEP-ALCCZGGFSA-N 0 0 112.176 1.110 10 30 ADEERN C#C[C@H](NN)[C@H](C)CCCC 300882105 572009276 /nfs/dbraw/zinc/00/92/76/572009276.db2.gz GGSAOYURTUMDMT-BDAKNGLRSA-N 0 0 154.257 1.278 10 30 ADEERN CC(C)[C@@]12C=CC(=O)[C@@H]1C2 14615582 572009427 /nfs/dbraw/zinc/00/94/27/572009427.db2.gz IBMZINAPWMATGM-CBAPKCEASA-N 0 0 136.194 1.788 10 30 ADEERN O=CCOCc1ccccc1F 68954473 572009554 /nfs/dbraw/zinc/00/95/54/572009554.db2.gz CGAVVQNIEDOTGN-UHFFFAOYSA-N 0 0 168.167 1.541 10 30 ADEERN CCCN(CC#N)C1CCOCC1 68955327 572009562 /nfs/dbraw/zinc/00/95/62/572009562.db2.gz YLBAIDNIZYNTOL-UHFFFAOYSA-N 0 0 182.267 1.401 10 30 ADEERN C[C@H]1CCCC[C@@]1(C#N)OCCCO 235577684 572009585 /nfs/dbraw/zinc/00/95/85/572009585.db2.gz HEGBXRYPXXKTAS-QWRGUYRKSA-N 0 0 197.278 1.858 10 30 ADEERN CCOC(=O)CCCCS 14589131 572009896 /nfs/dbraw/zinc/00/98/96/572009896.db2.gz MRQVNVZTWCZZMZ-UHFFFAOYSA-N 0 0 162.254 1.650 10 30 ADEERN C=CC(=O)c1c(OC)cnn1C(C)C 234948939 572010219 /nfs/dbraw/zinc/01/02/19/572010219.db2.gz ZWZJVXDPLLWKCS-UHFFFAOYSA-N 0 0 194.234 1.841 10 30 ADEERN C[C@H](C#N)CC(=O)c1ccccn1 33426676 572010251 /nfs/dbraw/zinc/01/02/51/572010251.db2.gz OFHUOZVOEVBRKK-QMMMGPOBSA-N 0 0 174.203 1.814 10 30 ADEERN O=CCCOCc1ccccc1F 68954463 572010301 /nfs/dbraw/zinc/01/03/01/572010301.db2.gz RHXPPTAMGVBXSP-UHFFFAOYSA-N 0 0 182.194 1.931 10 30 ADEERN CCO[C@H](C)O[C@@H](CC)[C@@H](C)C=O 238282710 572010391 /nfs/dbraw/zinc/01/03/91/572010391.db2.gz IIDFCINCZNFBQP-GUBZILKMSA-N 0 0 188.267 1.999 10 30 ADEERN CC(CC(F)(F)F)=NN[C@@H](C)CO 393453654 572010557 /nfs/dbraw/zinc/01/05/57/572010557.db2.gz AMFMAZWAEAVIKI-LURJTMIESA-N 0 0 198.188 1.285 10 30 ADEERN C/C=C/CN(C)C[C@H](C)C#N 42324447 572010559 /nfs/dbraw/zinc/01/05/59/572010559.db2.gz HZYNDDHSDJFGHM-XNPJLODASA-N 0 0 152.241 1.654 10 30 ADEERN C#C[C@H](C)N(C)C(=O)CC(C)(C)C 218153002 572010619 /nfs/dbraw/zinc/01/06/19/572010619.db2.gz CMBDFPNRCJGZSF-VIFPVBQESA-N 0 0 181.279 1.903 10 30 ADEERN C=CC[C@H]1CC[C@@H](O)[C@@H]1C 81915220 572010736 /nfs/dbraw/zinc/01/07/36/572010736.db2.gz LEMYASIFPIMLIS-HRDYMLBCSA-N 0 0 140.226 1.970 10 30 ADEERN C#C[C@@H](NN)[C@@H](C)CCCC 300882106 572010960 /nfs/dbraw/zinc/01/09/60/572010960.db2.gz GGSAOYURTUMDMT-DTWKUNHWSA-N 0 0 154.257 1.278 10 30 ADEERN CCc1cnn(-c2cccnc2C#N)c1 402071709 572010974 /nfs/dbraw/zinc/01/09/74/572010974.db2.gz OKPNTJZCHMBJCX-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN C#CCN[C@@H](C)c1ncc(C)o1 220893679 572011048 /nfs/dbraw/zinc/01/10/48/572011048.db2.gz MOWSWNAKVMQGBM-QMMMGPOBSA-N 0 0 164.208 1.267 10 30 ADEERN N/C(COCc1ccccc1F)=N\O 68954408 572011074 /nfs/dbraw/zinc/01/10/74/572011074.db2.gz ULWZFHNEFSHPFK-UHFFFAOYSA-N 0 0 198.197 1.089 10 30 ADEERN CC(C)[C@@H](S)CCO 14589119 572011082 /nfs/dbraw/zinc/01/10/82/572011082.db2.gz MLJMCHJDQWBUNO-LURJTMIESA-N 0 0 134.244 1.323 10 30 ADEERN C[C@H](CC#N)C(=O)c1ccncc1 33426626 572011111 /nfs/dbraw/zinc/01/11/11/572011111.db2.gz VLXYOTYTSUALMW-MRVPVSSYSA-N 0 0 174.203 1.814 10 30 ADEERN CN(C)/C=C1\C(=O)[C@H]2CC[C@@H]1C2 238304575 572011128 /nfs/dbraw/zinc/01/11/28/572011128.db2.gz NFDGRHPONWPGKP-JESIJGHFSA-N 0 0 165.236 1.431 10 30 ADEERN C#C[C@@H](NN)[C@H](C)CCCC 300882109 572011225 /nfs/dbraw/zinc/01/12/25/572011225.db2.gz GGSAOYURTUMDMT-RKDXNWHRSA-N 0 0 154.257 1.278 10 30 ADEERN C#C[C@H](NCc1nonc1C)C(C)C 300881889 572011230 /nfs/dbraw/zinc/01/12/30/572011230.db2.gz IYYZFDABJKKMCV-VIFPVBQESA-N 0 0 193.250 1.125 10 30 ADEERN COC(=O)/C(C)=C/[C@H]1[C@H](C=O)C1(C)C 238350068 572011289 /nfs/dbraw/zinc/01/12/89/572011289.db2.gz ZLRNVTOXOLQYOK-NHELSVQFSA-N 0 0 196.246 1.577 10 30 ADEERN CC(C)[C@H](S)CCO 14589120 572011537 /nfs/dbraw/zinc/01/15/37/572011537.db2.gz MLJMCHJDQWBUNO-ZCFIWIBFSA-N 0 0 134.244 1.323 10 30 ADEERN C#CCNc1cccc(-n2ccnc2)c1 68989899 572011693 /nfs/dbraw/zinc/01/16/93/572011693.db2.gz QENCNMYMVQENLE-UHFFFAOYSA-N 0 0 197.241 1.917 10 30 ADEERN N#CCC(=O)CC[C@@H]1CCCCO1 68991798 572011750 /nfs/dbraw/zinc/01/17/50/572011750.db2.gz UFTILBMQUKBYCA-JTQLQIEISA-N 0 0 181.235 1.818 10 30 ADEERN C#CCNc1ccccc1-n1ccnc1 68989811 572011757 /nfs/dbraw/zinc/01/17/57/572011757.db2.gz IEMCEEXAPUIYLF-UHFFFAOYSA-N 0 0 197.241 1.917 10 30 ADEERN COc1nc2ccncc2cc1C#N 219646450 572011971 /nfs/dbraw/zinc/01/19/71/572011971.db2.gz IBPGYCUKOHYBLR-UHFFFAOYSA-N 0 0 185.186 1.510 10 30 ADEERN CCC(CC)CO[C@@H](C)/C(N)=N/O 300882551 572012018 /nfs/dbraw/zinc/01/20/18/572012018.db2.gz RYZZBOGAYYRLSR-ZETCQYMHSA-N 0 0 188.271 1.574 10 30 ADEERN Cc1c(Cl)cnn1CC#N 2537505 572012059 /nfs/dbraw/zinc/01/20/59/572012059.db2.gz RABRHHGIJRUANP-UHFFFAOYSA-N 0 0 155.588 1.369 10 30 ADEERN C[C@@H]1C[C@@H](C=O)c2ccncc21 14638307 572012539 /nfs/dbraw/zinc/01/25/39/572012539.db2.gz RGFJEBQREIGRFX-SFYZADRCSA-N 0 0 161.204 1.871 10 30 ADEERN C#CCNc1cccc(-n2cnnc2)c1 68990070 572012471 /nfs/dbraw/zinc/01/24/71/572012471.db2.gz UPCFBNDGPRCVCS-UHFFFAOYSA-N 0 0 198.229 1.312 10 30 ADEERN CCCC[C@](C#N)(CC)NCCCO 68988696 572012799 /nfs/dbraw/zinc/01/27/99/572012799.db2.gz CKZWKMFTFIWTSU-NSHDSACASA-N 0 0 198.310 1.821 10 30 ADEERN C=C[C@H](CC)OC 14649407 572012717 /nfs/dbraw/zinc/01/27/17/572012717.db2.gz QCKUVLJIMYEIRI-ZCFIWIBFSA-N 0 0 100.161 1.597 10 30 ADEERN C#CCNc1ccccc1-n1ccnn1 68989847 572012760 /nfs/dbraw/zinc/01/27/60/572012760.db2.gz VGDARLXCIWRLCG-UHFFFAOYSA-N 0 0 198.229 1.312 10 30 ADEERN CCN[C@H](C#N)CN(CC)CC1CC1 68947966 572012922 /nfs/dbraw/zinc/01/29/22/572012922.db2.gz VYUUGQFIOZRPFX-LLVKDONJSA-N 0 0 195.310 1.220 10 30 ADEERN C#CCNc1cccc(-c2nnco2)c1 68989715 572012989 /nfs/dbraw/zinc/01/29/89/572012989.db2.gz FYJVIVQHGOJRMU-UHFFFAOYSA-N 0 0 199.213 1.782 10 30 ADEERN C=CC[C@@H](NN)c1ncccc1OC 234955983 572012990 /nfs/dbraw/zinc/01/29/90/572012990.db2.gz SNKVNQNUMOPVKE-MRVPVSSYSA-N 0 0 193.250 1.171 10 30 ADEERN Cc1cnc(SC[C@H]2CO2)nc1 42404647 572012991 /nfs/dbraw/zinc/01/29/91/572012991.db2.gz AHPVPDKHGQYEBZ-SSDOTTSWSA-N 0 0 182.248 1.276 10 30 ADEERN C[C@H](NC[C@@H](C)C#N)c1ccncc1 35122391 572013118 /nfs/dbraw/zinc/01/31/18/572013118.db2.gz SURBWCDDXCLEDU-UWVGGRQHSA-N 0 0 189.262 1.892 10 30 ADEERN Cc1cccc2c(CC#N)n(C)nc12 219650005 572013317 /nfs/dbraw/zinc/01/33/17/572013317.db2.gz KRJRGNLPHBDUMQ-UHFFFAOYSA-N 0 0 185.230 1.948 10 30 ADEERN CCCC[C@](C#N)(CC)NCCO 68988689 572013378 /nfs/dbraw/zinc/01/33/78/572013378.db2.gz KLRDELMZJQHHHE-JTQLQIEISA-N 0 0 184.283 1.431 10 30 ADEERN C#CCNc1ccccc1-n1cncn1 68990205 572013385 /nfs/dbraw/zinc/01/33/85/572013385.db2.gz KIKQFZHDOQSXIX-UHFFFAOYSA-N 0 0 198.229 1.312 10 30 ADEERN C[C@H]1C[C@H](C=O)c2ccncc21 14638313 572013427 /nfs/dbraw/zinc/01/34/27/572013427.db2.gz RGFJEBQREIGRFX-JGVFFNPUSA-N 0 0 161.204 1.871 10 30 ADEERN CCCC[C@@](C#N)(CC)NCCO 68988692 572013460 /nfs/dbraw/zinc/01/34/60/572013460.db2.gz KLRDELMZJQHHHE-SNVBAGLBSA-N 0 0 184.283 1.431 10 30 ADEERN COC(=O)CCC[C@H](C)C=O 238334038 572013599 /nfs/dbraw/zinc/01/35/99/572013599.db2.gz WYXOLCFSWDFAPD-ZETCQYMHSA-N 0 0 158.197 1.165 10 30 ADEERN COc1ccc(-n2cccc2C#N)nc1 234965132 572013641 /nfs/dbraw/zinc/01/36/41/572013641.db2.gz ROHJLPVHDIOFSN-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN N#CCC(=O)CC[C@H]1CCCCO1 68991804 572013767 /nfs/dbraw/zinc/01/37/67/572013767.db2.gz UFTILBMQUKBYCA-SNVBAGLBSA-N 0 0 181.235 1.818 10 30 ADEERN COc1nc2cnccc2cc1C#N 219646348 572013862 /nfs/dbraw/zinc/01/38/62/572013862.db2.gz YDUDNOVVEKJMMW-UHFFFAOYSA-N 0 0 185.186 1.510 10 30 ADEERN CCCNN=C[C@@H](C)OC 393455388 572013878 /nfs/dbraw/zinc/01/38/78/572013878.db2.gz GYYJQKRCHQWYNB-SSDOTTSWSA-N 0 0 144.218 1.007 10 30 ADEERN CCC/C(C)=N/N(C)C 14649375 572013953 /nfs/dbraw/zinc/01/39/53/572013953.db2.gz FRNVWUPLTPHVKA-BQYQJAHWSA-N 0 0 128.219 1.724 10 30 ADEERN CCC(=O)NC1(C#N)CCC(C)CC1 42352927 572013966 /nfs/dbraw/zinc/01/39/66/572013966.db2.gz GQCRQQSIZUXWLD-UHFFFAOYSA-N 0 0 194.278 1.985 10 30 ADEERN C#CCNc1ccc(-n2ccnc2)nc1 68990195 572013973 /nfs/dbraw/zinc/01/39/73/572013973.db2.gz JYHQSHPWUYAPFY-UHFFFAOYSA-N 0 0 198.229 1.312 10 30 ADEERN C#CC[NH2+][C@](CC)(CCCC)C(=O)[O-] 68986326 572014000 /nfs/dbraw/zinc/01/40/00/572014000.db2.gz MOSUSFNMYQTIPI-LLVKDONJSA-N 0 0 197.278 1.633 10 30 ADEERN CCN(CC1CC1)C[C@](C)(C#N)NC 68948026 572014086 /nfs/dbraw/zinc/01/40/86/572014086.db2.gz IVSWPKYYNGYWHW-NSHDSACASA-N 0 0 195.310 1.220 10 30 ADEERN CCn1nc(C#N)cc1C 2537517 572014173 /nfs/dbraw/zinc/01/41/73/572014173.db2.gz XEBXHXWPQQRKFS-UHFFFAOYSA-N 0 0 135.170 1.083 10 30 ADEERN C#CCNc1cccnc1-n1cccn1 68990527 572014209 /nfs/dbraw/zinc/01/42/09/572014209.db2.gz WNEHQRQFLZPTDX-UHFFFAOYSA-N 0 0 198.229 1.312 10 30 ADEERN C#CCNc1ccc(-n2cccn2)nc1 68990158 572014218 /nfs/dbraw/zinc/01/42/18/572014218.db2.gz SSJYJHXWFUSLCK-UHFFFAOYSA-N 0 0 198.229 1.312 10 30 ADEERN 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164.204 1.179 10 30 ADEERN COC(=O)CSC[C@@H](C)C#N 35161097 572015114 /nfs/dbraw/zinc/01/51/14/572015114.db2.gz ZWMQUQCCOMOWCX-LURJTMIESA-N 0 0 173.237 1.052 10 30 ADEERN CCOC([C@@H](C)C=O)[C@@H](C)C=O 238314574 572015128 /nfs/dbraw/zinc/01/51/28/572015128.db2.gz ANGTXBBZGABEAT-YUMQZZPRSA-N 0 0 172.224 1.062 10 30 ADEERN COC(=O)CCSC[C@H](C)C#N 35163394 572015141 /nfs/dbraw/zinc/01/51/41/572015141.db2.gz BVEXHTHDFNIRLJ-SSDOTTSWSA-N 0 0 187.264 1.442 10 30 ADEERN COC(=O)CC[C@H]1CC=CC1=O 238352566 572015200 /nfs/dbraw/zinc/01/52/00/572015200.db2.gz SQPGLXQPUOFKCT-SSDOTTSWSA-N 0 0 168.192 1.085 10 30 ADEERN CC(C)(C)CCOC[C@@H]1CO1 82078950 572015212 /nfs/dbraw/zinc/01/52/12/572015212.db2.gz WFFNLLBKUKHYCZ-MRVPVSSYSA-N 0 0 158.241 1.838 10 30 ADEERN CSC[C@@H](C)CN[C@@H](C)C#N 69011163 572015447 /nfs/dbraw/zinc/01/54/47/572015447.db2.gz AYCHEINWFCBPOD-YUMQZZPRSA-N 0 0 172.297 1.487 10 30 ADEERN CO[C@H](C)C=NOCCC(F)(F)F 393456821 572015536 /nfs/dbraw/zinc/01/55/36/572015536.db2.gz 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CC(=O)O[C@@H](C#N)c1ccc(C)o1 34300725 572072390 /nfs/dbraw/zinc/07/23/90/572072390.db2.gz OJRBUUJWAMFZJG-VIFPVBQESA-N 0 0 179.175 1.716 10 30 ADEERN C[C@H]1C[C@@H]1CN(C)C(=O)C(C)(C)C#N 82650200 572072414 /nfs/dbraw/zinc/07/24/14/572072414.db2.gz JAVADWLIXLUCBO-DTWKUNHWSA-N 0 0 194.278 1.651 10 30 ADEERN O=C[C@H]1CCC[C@@H](c2cnsc2)O1 712888353 572072496 /nfs/dbraw/zinc/07/24/96/572072496.db2.gz FIMDJEINTMHGDW-BDAKNGLRSA-N 0 0 197.259 1.952 10 30 ADEERN C[C@@H](C#N)C(=O)N(C)C[C@@H]1C[C@@H]1C 82650206 572072497 /nfs/dbraw/zinc/07/24/97/572072497.db2.gz NMBSEUAOVXXHHC-CIUDSAMLSA-N 0 0 180.251 1.260 10 30 ADEERN C=C(C)CON[C@H]1C[C@H](C)[N@@H+](C)C1 400910081 572072499 /nfs/dbraw/zinc/07/24/99/572072499.db2.gz ZRCDWRFTXSGXFQ-UWVGGRQHSA-N 0 0 184.283 1.176 10 30 ADEERN N#Cc1cc(F)c(F)c(C#N)c1 34317433 572072587 /nfs/dbraw/zinc/07/25/87/572072587.db2.gz HNUTUGNLXRBXHP-UHFFFAOYSA-N 0 0 164.114 1.708 10 30 ADEERN COc1ccc(NOC(C)=O)cc1 34309567 572072672 /nfs/dbraw/zinc/07/26/72/572072672.db2.gz 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/nfs/dbraw/zinc/07/31/60/572073160.db2.gz ZRCDWRFTXSGXFQ-VHSXEESVSA-N 0 0 184.283 1.176 10 30 ADEERN Cc1cccc(OCCNCC#N)c1 42896384 572073221 /nfs/dbraw/zinc/07/32/21/572073221.db2.gz XTKIQGFKRLRKHN-UHFFFAOYSA-N 0 0 190.246 1.487 10 30 ADEERN CCC[C@@H](C=O)CCC#N 34304294 572073242 /nfs/dbraw/zinc/07/32/42/572073242.db2.gz WKJGFIGUMYUBIY-MRVPVSSYSA-N 0 0 139.198 1.905 10 30 ADEERN C[C@H](C#N)NCCOC1CCCCC1 82627461 572073260 /nfs/dbraw/zinc/07/32/60/572073260.db2.gz IHGNQASHBZSQNS-SNVBAGLBSA-N 0 0 196.294 1.837 10 30 ADEERN C[C@@H](CC#N)[NH2+]CCOC1CCCC1 82627362 572073297 /nfs/dbraw/zinc/07/32/97/572073297.db2.gz ZKMFHWMOTJWNBW-JTQLQIEISA-N 0 0 196.294 1.837 10 30 ADEERN C[C@H](C#N)NCCOC1CCCC1 82627354 572073600 /nfs/dbraw/zinc/07/36/00/572073600.db2.gz ZJGLDWYQLSQNEP-SECBINFHSA-N 0 0 182.267 1.447 10 30 ADEERN CCCC(=O)N[C@@H](C#N)C1CC1 82618955 572073602 /nfs/dbraw/zinc/07/36/02/572073602.db2.gz BCSFFQGPOGPUBQ-QMMMGPOBSA-N 0 0 166.224 1.205 10 30 ADEERN C#CCNC(=O)C[C@H](C)C(C)(C)C 82618910 572073607 /nfs/dbraw/zinc/07/36/07/572073607.db2.gz BFEIWPXIGBLJNB-VIFPVBQESA-N 0 0 181.279 1.808 10 30 ADEERN CC[C@H](C#N)NCCOC1CCCC1 82627352 572073659 /nfs/dbraw/zinc/07/36/59/572073659.db2.gz IZPDWTPRWMLISM-SNVBAGLBSA-N 0 0 196.294 1.837 10 30 ADEERN CCCC(=O)N[C@H](C#N)C1CC1 82618956 572073735 /nfs/dbraw/zinc/07/37/35/572073735.db2.gz BCSFFQGPOGPUBQ-MRVPVSSYSA-N 0 0 166.224 1.205 10 30 ADEERN C[C@@H](CC(=O)NCC#N)C(C)(C)C 82618940 572073792 /nfs/dbraw/zinc/07/37/92/572073792.db2.gz PGAPWKRGFDHSIH-QMMMGPOBSA-N 0 0 182.267 1.698 10 30 ADEERN CC1(C)OC[C@](C)(CC=O)O1 34348620 572073820 /nfs/dbraw/zinc/07/38/20/572073820.db2.gz BWLNBIIAHQAAJK-QMMMGPOBSA-N 0 0 158.197 1.117 10 30 ADEERN C=C[C@@H](C)[NH2+]C[C@@H](O)c1cccs1 229198964 572073850 /nfs/dbraw/zinc/07/38/50/572073850.db2.gz DACKFXMHTJOGIV-RKDXNWHRSA-N 0 0 197.303 1.946 10 30 ADEERN C[C@H]1O[C@H](C)C[C@H](CC=O)O1 34333861 572073871 /nfs/dbraw/zinc/07/38/71/572073871.db2.gz VWOJWYJGGUHWCW-CSMHCCOUSA-N 0 0 158.197 1.115 10 30 ADEERN 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C=C[C@H](NC(C)(C)CCC)C(=O)OC 300934850 572093591 /nfs/dbraw/zinc/09/35/91/572093591.db2.gz CJFDHGMNNUZDLY-VIFPVBQESA-N 0 0 199.294 1.882 10 30 ADEERN C[C@H](C#N)C[NH2+][C@H]1CCO[C@@H]1C1CC1 235125614 572093620 /nfs/dbraw/zinc/09/36/20/572093620.db2.gz ANMPOKYUUCDGEM-DVVUODLYSA-N 0 0 194.278 1.303 10 30 ADEERN C[C@](O)(CC=O)CCC(F)(F)F 84996691 572093685 /nfs/dbraw/zinc/09/36/85/572093685.db2.gz VCEWSYMZGQYECC-ZCFIWIBFSA-N 0 0 184.157 1.669 10 30 ADEERN C[C@@]1(C(N)=O)O[C@]1(C)c1ccccc1 34565928 572093699 /nfs/dbraw/zinc/09/36/99/572093699.db2.gz BAGQYEZSBBUPCV-MNOVXSKESA-N 0 0 191.230 1.176 10 30 ADEERN CCN(C)c1ccc(CO)cc1C#N 233980886 572093754 /nfs/dbraw/zinc/09/37/54/572093754.db2.gz HXTDETQUZDRNCR-UHFFFAOYSA-N 0 0 190.246 1.507 10 30 ADEERN C#CCC[C@](C)(O)CC(OC)OC 84995726 572093767 /nfs/dbraw/zinc/09/37/67/572093767.db2.gz LORSPCYLBJJESC-JTQLQIEISA-N 0 0 186.251 1.160 10 30 ADEERN C[C@@](O)(CC=O)CCC(F)(F)F 84996692 572093863 /nfs/dbraw/zinc/09/38/63/572093863.db2.gz 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/nfs/dbraw/zinc/10/91/27/572109127.db2.gz FDSMQJSMFKZARC-SFYZADRCSA-N 0 0 156.225 1.637 10 30 ADEERN CCCC[S@](=O)[C@@H](C#N)CC 82789176 572111160 /nfs/dbraw/zinc/11/11/60/572111160.db2.gz PTEOHIHOBJAPAG-LDYMZIIASA-N 0 0 173.281 1.837 10 30 ADEERN CCC(C)(C)[C@H](C#N)C(N)=O 17578124 572109247 /nfs/dbraw/zinc/10/92/47/572109247.db2.gz UMHRKUJUCUNHIA-ZCFIWIBFSA-N 0 0 154.213 1.048 10 30 ADEERN C=NN(C)CC(C)(C)C(C)=O 17535111 572109438 /nfs/dbraw/zinc/10/94/38/572109438.db2.gz BGTWLDICMJTOST-UHFFFAOYSA-N 0 0 156.229 1.149 10 30 ADEERN CC1(C)C/C(=N/O)C/C(=N/O)C1 100740095 572109517 /nfs/dbraw/zinc/10/95/17/572109517.db2.gz INCDZDUOXAORNG-PCCLLEMOSA-N 0 0 170.212 1.857 10 30 ADEERN C[C@]12CCC(=O)C=C1C[C@H](O)C2 34773871 572109742 /nfs/dbraw/zinc/10/97/42/572109742.db2.gz OKPDDFACJYYPOW-VHSXEESVSA-N 0 0 166.220 1.437 10 30 ADEERN Cc1ccn(CCCCS)c(=O)n1 300938508 572109770 /nfs/dbraw/zinc/10/97/70/572109770.db2.gz RYKLUFSELCYJGZ-UHFFFAOYSA-N 0 0 198.291 1.262 10 30 ADEERN CC[C@H](O)C(=O)C1=COCCC1 234054081 572109782 /nfs/dbraw/zinc/10/97/82/572109782.db2.gz PWUGCADQJHIIIQ-QMMMGPOBSA-N 0 0 170.208 1.021 10 30 ADEERN C=C[C@@H](NC[C@H](C)CC)C(=O)OC 300940410 572110204 /nfs/dbraw/zinc/11/02/04/572110204.db2.gz DKQNDEGFFAROAQ-RKDXNWHRSA-N 0 0 185.267 1.350 10 30 ADEERN CC[C@H](CC#N)S(=O)(=O)C(C)C 82787578 572110255 /nfs/dbraw/zinc/11/02/55/572110255.db2.gz VFQWFFIPJFLSOF-MRVPVSSYSA-N 0 0 189.280 1.502 10 30 ADEERN CCCCS(=O)(=O)[C@H](C)CC#N 82787524 572110266 /nfs/dbraw/zinc/11/02/66/572110266.db2.gz GUEPHGLMRUXMBK-MRVPVSSYSA-N 0 0 189.280 1.503 10 30 ADEERN C=CCC[C@@H](NC(=O)OC)C(F)F 146055360 572110330 /nfs/dbraw/zinc/11/03/30/572110330.db2.gz HEGYVTJXEDINOF-ZCFIWIBFSA-N 0 0 193.193 1.942 10 30 ADEERN CC[C@H](C)S(=O)(=O)[C@H](C)CC#N 82787457 572110350 /nfs/dbraw/zinc/11/03/50/572110350.db2.gz NLAWMNLXDIATSL-JGVFFNPUSA-N 0 0 189.280 1.502 10 30 ADEERN C#C[C@@H]1CC(=O)C=C(C)C1 34892648 572110358 /nfs/dbraw/zinc/11/03/58/572110358.db2.gz NFGBGVRXVMBAKS-QMMMGPOBSA-N 0 0 134.178 1.545 10 30 ADEERN C=CCN(CC)[S@](=O)C(C)C 687784662 572110366 /nfs/dbraw/zinc/11/03/66/572110366.db2.gz FIMNPXQUZMRLOS-LLVKDONJSA-N 0 0 175.297 1.566 10 30 ADEERN CC[C@@H](C)[S@](=O)[C@@H](C)C#N 82788447 572110384 /nfs/dbraw/zinc/11/03/84/572110384.db2.gz FRWHZLASVLPMBR-MATHAZKKSA-N 0 0 159.254 1.446 10 30 ADEERN C[C@H]1CC[C@H](C#N)[C@H]([S@](C)=O)C1 82789484 572110407 /nfs/dbraw/zinc/11/04/07/572110407.db2.gz WDOQOSUWWJYQKP-FNOROQBZSA-N 0 0 185.292 1.693 10 30 ADEERN CC[S@](=O)[C@@H]1CCC[C@@H]1C#N 82788641 572110415 /nfs/dbraw/zinc/11/04/15/572110415.db2.gz HXYMQQYKECEGBX-SOCHQFKDSA-N 0 0 171.265 1.447 10 30 ADEERN C[C@H]1CC[C@@H](C#N)[C@H]([S@](C)=O)C1 82789488 572110423 /nfs/dbraw/zinc/11/04/23/572110423.db2.gz WDOQOSUWWJYQKP-APOZVJGGSA-N 0 0 185.292 1.693 10 30 ADEERN CC[C@@H](C#N)[S@](=O)CCCOC 82788006 572110429 /nfs/dbraw/zinc/11/04/29/572110429.db2.gz FEEFUDFHHSSFOK-UFBFGSQYSA-N 0 0 189.280 1.074 10 30 ADEERN CC[C@H](C)[S@@](=O)CCCC#N 82788478 572110437 /nfs/dbraw/zinc/11/04/37/572110437.db2.gz XXLABHDECCZFRG-GZMMTYOYSA-N 0 0 173.281 1.837 10 30 ADEERN C=C[C@@H]([NH2+]C[C@@H](C)CC)C(=O)[O-] 300940353 572110442 /nfs/dbraw/zinc/11/04/42/572110442.db2.gz DJSIUPCJOVWDNB-JGVFFNPUSA-N 0 0 171.240 1.261 10 30 ADEERN CC[C@H](C)S(=O)(=O)C[C@H](C)C#N 82787448 572110443 /nfs/dbraw/zinc/11/04/43/572110443.db2.gz NJLJEKFTVRVOBH-SFYZADRCSA-N 0 0 189.280 1.359 10 30 ADEERN CSc1cccc([C@@H](N)C#N)c1 146096744 572110553 /nfs/dbraw/zinc/11/05/53/572110553.db2.gz CENHNPGOVOZSOB-VIFPVBQESA-N 0 0 178.260 1.932 10 30 ADEERN C=C[C@H]([NH2+]C[C@@H]1CC=CCC1)C(=O)[O-] 300941843 572110584 /nfs/dbraw/zinc/11/05/84/572110584.db2.gz DQRQMUBVRNZKDJ-ZJUUUORDSA-N 0 0 195.262 1.572 10 30 ADEERN C[S@](=O)[C@H]1CCCCC[C@@H]1C#N 82789480 572110608 /nfs/dbraw/zinc/11/06/08/572110608.db2.gz CCBIJPPQYKWPPV-VDDIYKPWSA-N 0 0 185.292 1.837 10 30 ADEERN C[C@@H]1CC[C@@H](C#N)[C@H]([S@](C)=O)C1 82789486 572111108 /nfs/dbraw/zinc/11/11/08/572111108.db2.gz WDOQOSUWWJYQKP-JXVAYASWSA-N 0 0 185.292 1.693 10 30 ADEERN C=C[C@@H]([NH2+]C[C@H](C)CC)C(=O)[O-] 300940351 572110650 /nfs/dbraw/zinc/11/06/50/572110650.db2.gz DJSIUPCJOVWDNB-HTQZYQBOSA-N 0 0 171.240 1.261 10 30 ADEERN CCCC[S@](=O)C[C@@H](C)C#N 82789161 572110656 /nfs/dbraw/zinc/11/06/56/572110656.db2.gz KTSGDLFCLBHTJR-GZMMTYOYSA-N 0 0 173.281 1.695 10 30 ADEERN CC[C@@H](C)[S@@](=O)[C@@H](C)C#N 82788442 572110661 /nfs/dbraw/zinc/11/06/61/572110661.db2.gz FRWHZLASVLPMBR-FWWHASMVSA-N 0 0 159.254 1.446 10 30 ADEERN C=C[C@@H](C)ONCc1snnc1C 400948349 572110688 /nfs/dbraw/zinc/11/06/88/572110688.db2.gz WIJKEYBVMDVUMJ-ZCFIWIBFSA-N 0 0 199.279 1.442 10 30 ADEERN C=C[C@@H](OCC1CC1)C(=O)OC 300941893 572110696 /nfs/dbraw/zinc/11/06/96/572110696.db2.gz DRIBXZRDBJNWFK-MRVPVSSYSA-N 0 0 170.208 1.141 10 30 ADEERN CC[C@H](C)[S@](=O)CCCC#N 82788483 572110698 /nfs/dbraw/zinc/11/06/98/572110698.db2.gz XXLABHDECCZFRG-KWQFWETISA-N 0 0 173.281 1.837 10 30 ADEERN CC(C)[S@@](=O)CCCCC#N 82789317 572111114 /nfs/dbraw/zinc/11/11/14/572111114.db2.gz SLASUQXAHOPLPE-LLVKDONJSA-N 0 0 173.281 1.837 10 30 ADEERN CC[C@H](C#N)[S@@](=O)CCCOC 82788004 572110720 /nfs/dbraw/zinc/11/07/20/572110720.db2.gz FEEFUDFHHSSFOK-PRHODGIISA-N 0 0 189.280 1.074 10 30 ADEERN CC[C@H](C)S(=O)(=O)C[C@@H](C)C#N 82787444 572110741 /nfs/dbraw/zinc/11/07/41/572110741.db2.gz NJLJEKFTVRVOBH-YUMQZZPRSA-N 0 0 189.280 1.359 10 30 ADEERN N#CCC[S@](=O)CC1CCCC1 82789665 572110755 /nfs/dbraw/zinc/11/07/55/572110755.db2.gz PLAXPHSDLGHMRV-GFCCVEGCSA-N 0 0 185.292 1.839 10 30 ADEERN CCCC[S@](=O)C[C@H](C)C#N 82789165 572110763 /nfs/dbraw/zinc/11/07/63/572110763.db2.gz KTSGDLFCLBHTJR-LDYMZIIASA-N 0 0 173.281 1.695 10 30 ADEERN CC[C@H](CC#N)[S@@](=O)CCOC 82789055 572110789 /nfs/dbraw/zinc/11/07/89/572110789.db2.gz TYUGVDPBJAHSKL-PRHODGIISA-N 0 0 189.280 1.074 10 30 ADEERN CC[S@](=O)[C@@H]1CCCC[C@@H]1C#N 82788532 572110792 /nfs/dbraw/zinc/11/07/92/572110792.db2.gz PGUKWPUHHYHZLZ-KBVBSXBZSA-N 0 0 185.292 1.837 10 30 ADEERN C=C[C@H]([NH2+]C[C@H]1CC=CCC1)C(=O)[O-] 300941835 572110793 /nfs/dbraw/zinc/11/07/93/572110793.db2.gz DQRQMUBVRNZKDJ-UWVGGRQHSA-N 0 0 195.262 1.572 10 30 ADEERN CCCC[S@@](=O)C[C@H](C)C#N 82789164 572111119 /nfs/dbraw/zinc/11/11/19/572111119.db2.gz KTSGDLFCLBHTJR-KCJUWKMLSA-N 0 0 173.281 1.695 10 30 ADEERN CCCS(=O)(=O)[C@@H](CC)CC#N 82787471 572110811 /nfs/dbraw/zinc/11/08/11/572110811.db2.gz QCUATYZEZSXVGQ-QMMMGPOBSA-N 0 0 189.280 1.503 10 30 ADEERN C=C(C)CONCC1(CC#N)CC1 400931512 572110824 /nfs/dbraw/zinc/11/08/24/572110824.db2.gz KZLDHJDITAGTTH-UHFFFAOYSA-N 0 0 180.251 1.778 10 30 ADEERN C[C@H](S)CNc1ccccc1N 34827134 572111129 /nfs/dbraw/zinc/11/11/29/572111129.db2.gz OWYSZZBAODSUOU-ZETCQYMHSA-N 0 0 182.292 1.999 10 30 ADEERN CC[C@H](C#N)[S@](=O)CCCOC 82788009 572111131 /nfs/dbraw/zinc/11/11/31/572111131.db2.gz FEEFUDFHHSSFOK-PELKAZGASA-N 0 0 189.280 1.074 10 30 ADEERN C[C@@H](S)CNc1ccccc1N 34827135 572110920 /nfs/dbraw/zinc/11/09/20/572110920.db2.gz OWYSZZBAODSUOU-SSDOTTSWSA-N 0 0 182.292 1.999 10 30 ADEERN CCCCS(=O)(=O)C[C@@H](C)C#N 82787517 572110923 /nfs/dbraw/zinc/11/09/23/572110923.db2.gz GZFCHVBSKPIPAP-QMMMGPOBSA-N 0 0 189.280 1.361 10 30 ADEERN CCC[S@](=O)[C@H]1CCC[C@@H]1C#N 82788791 572110938 /nfs/dbraw/zinc/11/09/38/572110938.db2.gz QXMSDGKIGSUUOB-VDDIYKPWSA-N 0 0 185.292 1.837 10 30 ADEERN COCCC[S@@](=O)CCCC#N 82788011 572111136 /nfs/dbraw/zinc/11/11/36/572111136.db2.gz ZDTVQVREOZMIRP-GFCCVEGCSA-N 0 0 189.280 1.075 10 30 ADEERN CCCC[S@@](=O)[C@@H](C#N)CC 82789175 572110986 /nfs/dbraw/zinc/11/09/86/572110986.db2.gz PTEOHIHOBJAPAG-KCJUWKMLSA-N 0 0 173.281 1.837 10 30 ADEERN C=C[C@@H]([NH2+]C[C@@H]1CC=CCC1)C(=O)[O-] 300941831 572110993 /nfs/dbraw/zinc/11/09/93/572110993.db2.gz DQRQMUBVRNZKDJ-NXEZZACHSA-N 0 0 195.262 1.572 10 30 ADEERN CC[S@](=O)[C@H]1CCC[C@@H]1C#N 82788644 572110898 /nfs/dbraw/zinc/11/08/98/572110898.db2.gz HXYMQQYKECEGBX-VHSKPIJISA-N 0 0 171.265 1.447 10 30 ADEERN CC(C)[S@](=O)[C@H]1CCC[C@@H]1C#N 82789385 572111145 /nfs/dbraw/zinc/11/11/45/572111145.db2.gz MRDUREJZTKJEGR-VDDIYKPWSA-N 0 0 185.292 1.836 10 30 ADEERN C#CCCN[C@H](C)C(=O)OC(C)(C)C 82784078 572111993 /nfs/dbraw/zinc/11/19/93/572111993.db2.gz PMFWRWDPTGBOQI-SECBINFHSA-N 0 0 197.278 1.330 10 30 ADEERN CC[C@H](CC#N)[S@](=O)CCOC 82789060 572111300 /nfs/dbraw/zinc/11/13/00/572111300.db2.gz TYUGVDPBJAHSKL-PELKAZGASA-N 0 0 189.280 1.074 10 30 ADEERN C#CCCC(=O)N[C@@H](C#C)C(C)C 300940146 572112127 /nfs/dbraw/zinc/11/21/27/572112127.db2.gz OQULPWMTVHJSRS-JTQLQIEISA-N 0 0 177.247 1.174 10 30 ADEERN CCCCS(=O)(=O)[C@@H](C)CC#N 82787522 572111324 /nfs/dbraw/zinc/11/13/24/572111324.db2.gz GUEPHGLMRUXMBK-QMMMGPOBSA-N 0 0 189.280 1.503 10 30 ADEERN N#CCC[S@@](=O)Cc1ccccc1 82788362 572111350 /nfs/dbraw/zinc/11/13/50/572111350.db2.gz AWBNCHDXYKUMFX-ZDUSSCGKSA-N 0 0 193.271 1.849 10 30 ADEERN C=C[C@H](OCC1CC1)C(=O)OC 300941894 572111366 /nfs/dbraw/zinc/11/13/66/572111366.db2.gz DRIBXZRDBJNWFK-QMMMGPOBSA-N 0 0 170.208 1.141 10 30 ADEERN CC[C@@H](C#N)[S@@](=O)CCCOC 82788002 572111381 /nfs/dbraw/zinc/11/13/81/572111381.db2.gz FEEFUDFHHSSFOK-QPUJVOFHSA-N 0 0 189.280 1.074 10 30 ADEERN CC(C)CN/N=C/CCCCO 219820680 572111437 /nfs/dbraw/zinc/11/14/37/572111437.db2.gz WIKNIIJPCCUUPI-UXBLZVDNSA-N 0 0 172.272 1.380 10 30 ADEERN CC(C)=CCC[C@](C)(O)C=O 17642892 572111501 /nfs/dbraw/zinc/11/15/01/572111501.db2.gz AGPPEUOPYOVDIU-VIFPVBQESA-N 0 0 156.225 1.683 10 30 ADEERN CC(C)CS(=O)(=O)C[C@@H](C)C#N 82787427 572111518 /nfs/dbraw/zinc/11/15/18/572111518.db2.gz VNOLGLCRWVKVGW-QMMMGPOBSA-N 0 0 189.280 1.217 10 30 ADEERN COCCC[S@](=O)[C@@H](C)CC#N 82787993 572111527 /nfs/dbraw/zinc/11/15/27/572111527.db2.gz CHKPQRNSYMBNOZ-QPUJVOFHSA-N 0 0 189.280 1.074 10 30 ADEERN CC[C@@H](C)[S@](=O)C[C@@H](C)C#N 82788456 572111542 /nfs/dbraw/zinc/11/15/42/572111542.db2.gz NPBGOMPBXKEWJM-RNSXUZJQSA-N 0 0 173.281 1.693 10 30 ADEERN CCCS(=O)(=O)[C@H](CC)CC#N 82787473 572111874 /nfs/dbraw/zinc/11/18/74/572111874.db2.gz QCUATYZEZSXVGQ-MRVPVSSYSA-N 0 0 189.280 1.503 10 30 ADEERN CC[C@@H](C#N)[S@](=O)[C@H](C)CC 82788468 572111887 /nfs/dbraw/zinc/11/18/87/572111887.db2.gz TZDLIAHQJYJZCT-FYBVGQRMSA-N 0 0 173.281 1.836 10 30 ADEERN CC[C@@H](C)[S@@](=O)CCCC#N 82788477 572111907 /nfs/dbraw/zinc/11/19/07/572111907.db2.gz XXLABHDECCZFRG-LDYMZIIASA-N 0 0 173.281 1.837 10 30 ADEERN CCc1c(C)nn(CC#N)c1C 34925291 572111927 /nfs/dbraw/zinc/11/19/27/572111927.db2.gz OMPVBBBFJGCSCN-UHFFFAOYSA-N 0 0 163.224 1.586 10 30 ADEERN CCCN(CC#N)C[C@@H](O)C(C)C 300942228 572111963 /nfs/dbraw/zinc/11/19/63/572111963.db2.gz XZPUJPSJQCCBSI-SNVBAGLBSA-N 0 0 184.283 1.239 10 30 ADEERN C[S@](=O)[C@H]1CCCC[C@@H]1C#N 82789424 572111989 /nfs/dbraw/zinc/11/19/89/572111989.db2.gz JJRQIDYASUDCLB-VHSKPIJISA-N 0 0 171.265 1.447 10 30 ADEERN N#CCC[S@@](=O)CC1CCCC1 82789666 572111948 /nfs/dbraw/zinc/11/19/48/572111948.db2.gz PLAXPHSDLGHMRV-LBPRGKRZSA-N 0 0 185.292 1.839 10 30 ADEERN CC(C)N/N=C/CCCCO 219820507 572112009 /nfs/dbraw/zinc/11/20/09/572112009.db2.gz QIHDFKBLGGCMBK-RMKNXTFCSA-N 0 0 158.245 1.133 10 30 ADEERN N#CCC[S@](=O)Cc1ccccc1 82788360 572112011 /nfs/dbraw/zinc/11/20/11/572112011.db2.gz AWBNCHDXYKUMFX-CYBMUJFWSA-N 0 0 193.271 1.849 10 30 ADEERN CC(C)CS(=O)(=O)[C@H](C)CC#N 82787434 572112039 /nfs/dbraw/zinc/11/20/39/572112039.db2.gz YBWXBCPVXRBXOP-MRVPVSSYSA-N 0 0 189.280 1.359 10 30 ADEERN CCCCS(=O)(=O)C[C@H](C)C#N 82787520 572112099 /nfs/dbraw/zinc/11/20/99/572112099.db2.gz GZFCHVBSKPIPAP-MRVPVSSYSA-N 0 0 189.280 1.361 10 30 ADEERN CC[C@@H](C)S(=O)(=O)CCCC#N 82787459 572112110 /nfs/dbraw/zinc/11/21/10/572112110.db2.gz SWRHXNFSPOLSCI-MRVPVSSYSA-N 0 0 189.280 1.503 10 30 ADEERN C=CCN(CC)[S@@](=O)C(C)C 687784663 572112645 /nfs/dbraw/zinc/11/26/45/572112645.db2.gz FIMNPXQUZMRLOS-NSHDSACASA-N 0 0 175.297 1.566 10 30 ADEERN CCCC[S@@](=O)C[C@@H](C)C#N 82789159 572112140 /nfs/dbraw/zinc/11/21/40/572112140.db2.gz KTSGDLFCLBHTJR-KWQFWETISA-N 0 0 173.281 1.695 10 30 ADEERN C[C@H](O)C#C[C@@H](C)O[C@@H]1CCCCO1 196191306 572112147 /nfs/dbraw/zinc/11/21/47/572112147.db2.gz UFHVKVJJGDLOCY-HBNTYKKESA-N 0 0 198.262 1.302 10 30 ADEERN CC[C@@H](C)[S@@](=O)[C@@H](C)CC#N 82788463 572112168 /nfs/dbraw/zinc/11/21/68/572112168.db2.gz SKTDVKYPDJSGKB-FYBVGQRMSA-N 0 0 173.281 1.836 10 30 ADEERN COC(C)(C)C[C@@H](O)CC#N 17667116 572112647 /nfs/dbraw/zinc/11/26/47/572112647.db2.gz WNTKRUXPHGZAFR-ZETCQYMHSA-N 0 0 157.213 1.076 10 30 ADEERN OCC#CCOc1ccccc1 34892767 572112181 /nfs/dbraw/zinc/11/21/81/572112181.db2.gz HXFSSJXRCCRQIG-UHFFFAOYSA-N 0 0 162.188 1.061 10 30 ADEERN CCCC[S@](=O)[C@H](C)CC#N 82789170 572112182 /nfs/dbraw/zinc/11/21/82/572112182.db2.gz WQUIBKYAWHYZQZ-LDYMZIIASA-N 0 0 173.281 1.837 10 30 ADEERN C#CC(C)(C)N[C@H](C)CC#N 17672427 572112195 /nfs/dbraw/zinc/11/21/95/572112195.db2.gz HKJSTOGVMYLIPT-MRVPVSSYSA-N 0 0 150.225 1.290 10 30 ADEERN CN(C)C(=O)N(CC#N)C1CCCC1 82776886 572112243 /nfs/dbraw/zinc/11/22/43/572112243.db2.gz OTKQOHVDBDBRPR-UHFFFAOYSA-N 0 0 195.266 1.436 10 30 ADEERN C=CC#CCNC(=O)OC(C)(C)C 34826149 572112248 /nfs/dbraw/zinc/11/22/48/572112248.db2.gz PGRWJINYEVIAOY-UHFFFAOYSA-N 0 0 181.235 1.701 10 30 ADEERN CC(C)CS(=O)(=O)[C@@H](C)CC#N 82787431 572112293 /nfs/dbraw/zinc/11/22/93/572112293.db2.gz YBWXBCPVXRBXOP-QMMMGPOBSA-N 0 0 189.280 1.359 10 30 ADEERN CC[C@@H](CC#N)S(=O)(=O)C(C)C 82787576 572112311 /nfs/dbraw/zinc/11/23/11/572112311.db2.gz VFQWFFIPJFLSOF-QMMMGPOBSA-N 0 0 189.280 1.502 10 30 ADEERN COCCC[S@](=O)[C@H](C)CC#N 82787995 572112313 /nfs/dbraw/zinc/11/23/13/572112313.db2.gz CHKPQRNSYMBNOZ-PRHODGIISA-N 0 0 189.280 1.074 10 30 ADEERN CC[C@@H](C)S(=O)(=O)C[C@H](C)C#N 82787446 572112315 /nfs/dbraw/zinc/11/23/15/572112315.db2.gz NJLJEKFTVRVOBH-HTQZYQBOSA-N 0 0 189.280 1.359 10 30 ADEERN CC(C)[S@](=O)CCCCC#N 82789320 572112359 /nfs/dbraw/zinc/11/23/59/572112359.db2.gz SLASUQXAHOPLPE-NSHDSACASA-N 0 0 173.281 1.837 10 30 ADEERN CC[C@H](C)S(=O)(=O)[C@@H](C)CC#N 82787453 572112366 /nfs/dbraw/zinc/11/23/66/572112366.db2.gz NLAWMNLXDIATSL-YUMQZZPRSA-N 0 0 189.280 1.502 10 30 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GZHITBBGUUEROT-SCZZXKLOSA-N 0 0 185.267 1.712 10 30 ADEERN C=CCCCC(=O)[C@H]1NCCO[C@H]1C 393340730 572123606 /nfs/dbraw/zinc/12/36/06/572123606.db2.gz XHIAVWJARUUVCF-ONGXEEELSA-N 0 0 197.278 1.289 10 30 ADEERN Cc1c(C2(C#N)CC2)nnn1C(C)C 214606483 572123731 /nfs/dbraw/zinc/12/37/31/572123731.db2.gz DGBZEVWKUNTSKM-UHFFFAOYSA-N 0 0 190.250 1.723 10 30 ADEERN CC[N@@H+]1C[C@@H](CC#N)N(C)CC[C@H]1C 250226645 572123781 /nfs/dbraw/zinc/12/37/81/572123781.db2.gz FNUJFJZOGVHZIR-GHMZBOCLSA-N 0 0 195.310 1.315 10 30 ADEERN CC[C@H](C#N)[C@@](C)(O)C(C)(C)OC 300949570 572123815 /nfs/dbraw/zinc/12/38/15/572123815.db2.gz GZHITBBGUUEROT-PSASIEDQSA-N 0 0 185.267 1.712 10 30 ADEERN C=CCCCC(=O)[C@@H]1NCCO[C@@H]1C 393340729 572123829 /nfs/dbraw/zinc/12/38/29/572123829.db2.gz XHIAVWJARUUVCF-MWLCHTKSSA-N 0 0 197.278 1.289 10 30 ADEERN C=CC[C@H](F)[C@H](O)CC 196193670 572125091 /nfs/dbraw/zinc/12/50/91/572125091.db2.gz JRGJRBPZYAJDKQ-NKWVEPMBSA-N 0 0 132.178 1.672 10 30 ADEERN C=C[C@@H](C)[C@H](O)/C=C/C 196182648 572125102 /nfs/dbraw/zinc/12/51/02/572125102.db2.gz GNLQOVSHGKKSBZ-CTDODENGSA-N 0 0 126.199 1.746 10 30 ADEERN CCC=C=CC(=O)CCC(C)=O 196183031 572125156 /nfs/dbraw/zinc/12/51/56/572125156.db2.gz GNFTVTMZTZIXRP-UHFFFAOYSA-N 0 0 166.220 1.728 10 30 ADEERN CC[C@H](C#N)N1CCC(COC)CC1 69631686 572125159 /nfs/dbraw/zinc/12/51/59/572125159.db2.gz PYWGLBKWFGZAQE-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN C=CC(=O)CCCC1OCCO1 196182940 572125393 /nfs/dbraw/zinc/12/53/93/572125393.db2.gz DIKFMRLSPVBSHK-UHFFFAOYSA-N 0 0 170.208 1.285 10 30 ADEERN COCC1CCN([C@H](C)CC#N)CC1 69631682 572125952 /nfs/dbraw/zinc/12/59/52/572125952.db2.gz WZZCMXDUIMNXLJ-SNVBAGLBSA-N 0 0 196.294 1.647 10 30 ADEERN CC[C@H]1CCN(C(=O)[C@@H](C)S)C1 234060668 572126444 /nfs/dbraw/zinc/12/64/44/572126444.db2.gz PJSNIZDZLXVJRB-SFYZADRCSA-N 0 0 187.308 1.563 10 30 ADEERN C=CC[C@@H](F)C(=O)CC 196193556 572126584 /nfs/dbraw/zinc/12/65/84/572126584.db2.gz ZPJMIFAQTCOIOK-ZCFIWIBFSA-N 0 0 130.162 1.880 10 30 ADEERN C=C1CCCC1(C(C)=O)C(C)=O 196182280 572126791 /nfs/dbraw/zinc/12/67/91/572126791.db2.gz SCKIDOOHGWDNOE-UHFFFAOYSA-N 0 0 166.220 1.891 10 30 ADEERN COCC1CCN([C@@H](C)CC#N)CC1 69631680 572126832 /nfs/dbraw/zinc/12/68/32/572126832.db2.gz WZZCMXDUIMNXLJ-JTQLQIEISA-N 0 0 196.294 1.647 10 30 ADEERN C=C[C@@H](C)[C@@H](O)/C=C/C 196182641 572126883 /nfs/dbraw/zinc/12/68/83/572126883.db2.gz GNLQOVSHGKKSBZ-SLQBNDFVSA-N 0 0 126.199 1.746 10 30 ADEERN C[C@H](O)C#C[C@H](C)O[C@@H]1CCCCO1 196191321 572126941 /nfs/dbraw/zinc/12/69/41/572126941.db2.gz UFHVKVJJGDLOCY-GARJFASQSA-N 0 0 198.262 1.302 10 30 ADEERN C=CCC[N@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C 235639437 572127002 /nfs/dbraw/zinc/12/70/02/572127002.db2.gz ILBAMKHRNWZRSV-VHSXEESVSA-N 0 0 197.278 1.748 10 30 ADEERN CC[C@@H](C#N)N1CCC(COC)CC1 69631684 572127131 /nfs/dbraw/zinc/12/71/31/572127131.db2.gz PYWGLBKWFGZAQE-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN COCC1CCN(C[C@@H](C)C#N)CC1 69631694 572127214 /nfs/dbraw/zinc/12/72/14/572127214.db2.gz KGXFKFKMWKUHQP-JTQLQIEISA-N 0 0 196.294 1.504 10 30 ADEERN CC(C)[C@H](C)[S@](=O)C[C@H](C)C#N 300338195 572127329 /nfs/dbraw/zinc/12/73/29/572127329.db2.gz HOMYKHHOZKLEMB-VDDIYKPWSA-N 0 0 187.308 1.939 10 30 ADEERN CC[C@H](C)C[S@](=O)C[C@H]1CO1 300339538 572127595 /nfs/dbraw/zinc/12/75/95/572127595.db2.gz MVHLFBPTBQCLOK-RNSXUZJQSA-N 0 0 176.281 1.180 10 30 ADEERN CC[C@H](C)C[S@@](=O)C[C@H](C)C#N 300340938 572128564 /nfs/dbraw/zinc/12/85/64/572128564.db2.gz ROUVHSXSBBNAFZ-YGOYTEALSA-N 0 0 187.308 1.941 10 30 ADEERN CC[C@H](C)C[S@@](=O)C[C@H]1CO1 300339539 572127995 /nfs/dbraw/zinc/12/79/95/572127995.db2.gz MVHLFBPTBQCLOK-VAOFZXAKSA-N 0 0 176.281 1.180 10 30 ADEERN CC(C)[C@@H](C)[S@@](=O)C[C@H](C)C#N 300338193 572128065 /nfs/dbraw/zinc/12/80/65/572128065.db2.gz HOMYKHHOZKLEMB-LNLATYFQSA-N 0 0 187.308 1.939 10 30 ADEERN CC[C@H](C)C[S@](=O)C[C@H](C)C#N 300340937 572128439 /nfs/dbraw/zinc/12/84/39/572128439.db2.gz ROUVHSXSBBNAFZ-SBMIAAHKSA-N 0 0 187.308 1.941 10 30 ADEERN COCc1cccc(OCCC=O)c1 69637986 572128643 /nfs/dbraw/zinc/12/86/43/572128643.db2.gz KSFAGGJFBVRYEA-UHFFFAOYSA-N 0 0 194.230 1.801 10 30 ADEERN CC(C)[C@H](C)[S@@](=O)C[C@H](C)C#N 300338194 572128681 /nfs/dbraw/zinc/12/86/81/572128681.db2.gz HOMYKHHOZKLEMB-PTRXPTGYSA-N 0 0 187.308 1.939 10 30 ADEERN C#CCOc1cccc(COC)c1 69637849 572128682 /nfs/dbraw/zinc/12/86/82/572128682.db2.gz NDNXHBPGHDYTQN-UHFFFAOYSA-N 0 0 176.215 1.845 10 30 ADEERN COCc1cccc(OC[C@H]2CO2)c1 69637923 572128858 /nfs/dbraw/zinc/12/88/58/572128858.db2.gz RMNZIASXEOCYLD-NSHDSACASA-N 0 0 194.230 1.611 10 30 ADEERN N/C(=C\C(=O)c1ccccc1)C(F)F 18142818 572129626 /nfs/dbraw/zinc/12/96/26/572129626.db2.gz XSYDPJNELYETQI-VURMDHGXSA-N 0 0 197.184 1.977 10 30 ADEERN COCc1cccc(OCC#N)c1 69637942 572129469 /nfs/dbraw/zinc/12/94/69/572129469.db2.gz JBTWKRQBGABVHY-UHFFFAOYSA-N 0 0 177.203 1.735 10 30 ADEERN COCc1cccc(OC[C@@H]2CO2)c1 69637921 572129579 /nfs/dbraw/zinc/12/95/79/572129579.db2.gz RMNZIASXEOCYLD-LLVKDONJSA-N 0 0 194.230 1.611 10 30 ADEERN C[C@@H]1CC(/C(N)=N/O)C[C@H](C)C1 82832697 572129906 /nfs/dbraw/zinc/12/99/06/572129906.db2.gz IOOZIRICGLZFQX-DHBOJHSNSA-N 0 0 170.256 1.805 10 30 ADEERN COCc1cccc(OCC=O)c1 69637989 572130074 /nfs/dbraw/zinc/13/00/74/572130074.db2.gz VDJYTGAMLDDXFP-UHFFFAOYSA-N 0 0 180.203 1.411 10 30 ADEERN CNC1(C#N)C[C@@H](C)C[C@@H](C)C1 82831046 572130496 /nfs/dbraw/zinc/13/04/96/572130496.db2.gz ZXHIFBZKRRBCIR-ULKQDVFKSA-N 0 0 166.268 1.924 10 30 ADEERN C/C=C/C(=O)N(CCC#N)C1CC1 82828927 572130543 /nfs/dbraw/zinc/13/05/43/572130543.db2.gz BCHDMCHWHPQJKK-DUXPYHPUSA-N 0 0 178.235 1.467 10 30 ADEERN C[C@H](CC1CC1)NC(=O)[C@H](C)C#N 69669745 572130958 /nfs/dbraw/zinc/13/09/58/572130958.db2.gz RQVMSVJXXRBIIU-HTQZYQBOSA-N 0 0 180.251 1.451 10 30 ADEERN C#CCC[N@H+]1CCC[C@]1(CC)C(=O)[O-] 215175000 572131092 /nfs/dbraw/zinc/13/10/92/572131092.db2.gz YEUOIUVMHPYJTJ-LLVKDONJSA-N 0 0 195.262 1.339 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@H](C)CC1CC1 69669734 572131170 /nfs/dbraw/zinc/13/11/70/572131170.db2.gz RQVMSVJXXRBIIU-JGVFFNPUSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@H](CC1CC1)NC(=O)C(C)(C)C#N 69669725 572131298 /nfs/dbraw/zinc/13/12/98/572131298.db2.gz KDFIUIYXJMBJGT-MRVPVSSYSA-N 0 0 194.278 1.841 10 30 ADEERN C#CCNC1(C#N)C[C@@H](C)C[C@@H](C)C1 82831147 572131299 /nfs/dbraw/zinc/13/12/99/572131299.db2.gz BYUMGQVCVNLZOE-FOSCPWQOSA-N 0 0 190.290 1.928 10 30 ADEERN CC[C@H](CC1CC1)NC(=O)[C@H](C)C#N 69669827 572131497 /nfs/dbraw/zinc/13/14/97/572131497.db2.gz VNAVAYJMMFMLRN-PSASIEDQSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@@H](C)CC1CC1 69669749 572131527 /nfs/dbraw/zinc/13/15/27/572131527.db2.gz WBCTYFJRJWYUGX-WPRPVWTQSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@@H](CC1CC1)NC(=O)[C@H](C)C#N 69669739 572131629 /nfs/dbraw/zinc/13/16/29/572131629.db2.gz RQVMSVJXXRBIIU-SFYZADRCSA-N 0 0 180.251 1.451 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@H](C)CC1CC1 69669759 572131676 /nfs/dbraw/zinc/13/16/76/572131676.db2.gz WBCTYFJRJWYUGX-SCZZXKLOSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@@H](C)CC1CC1 69669753 572131694 /nfs/dbraw/zinc/13/16/94/572131694.db2.gz WBCTYFJRJWYUGX-WCBMZHEXSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@@H]1CC(NC(=O)CC#N)C[C@H](C)C1 82835486 572132015 /nfs/dbraw/zinc/13/20/15/572132015.db2.gz AQTPOVHTVAYVJY-ULKQDVFKSA-N 0 0 194.278 1.841 10 30 ADEERN C#CCC[N@H+]1CCC[C@@]1(CC)C(=O)[O-] 215175049 572132393 /nfs/dbraw/zinc/13/23/93/572132393.db2.gz YEUOIUVMHPYJTJ-NSHDSACASA-N 0 0 195.262 1.339 10 30 ADEERN C=CCn1cnc([C@H](CC)OC)c1N 386153437 572132122 /nfs/dbraw/zinc/13/21/22/572132122.db2.gz SNKOFMFKZUOLLM-QMMMGPOBSA-N 0 0 195.266 1.749 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@H](C)CC1CC1 69669761 572132188 /nfs/dbraw/zinc/13/21/88/572132188.db2.gz WBCTYFJRJWYUGX-PSASIEDQSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@@H](CC1CC1)NC(=O)CC#N 69669785 572132217 /nfs/dbraw/zinc/13/22/17/572132217.db2.gz KZDBDAPDWLCZKP-VIFPVBQESA-N 0 0 180.251 1.595 10 30 ADEERN C[C@@H](CC1CC1)NC(=O)C(C)(C)C#N 69669720 572132171 /nfs/dbraw/zinc/13/21/71/572132171.db2.gz KDFIUIYXJMBJGT-QMMMGPOBSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@H](CC1CC1)NC(=O)[C@@H](C)C#N 69669819 572132339 /nfs/dbraw/zinc/13/23/39/572132339.db2.gz VNAVAYJMMFMLRN-WCBMZHEXSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@@H](CC1CC1)NC(=O)[C@@H](C)C#N 69669730 572132376 /nfs/dbraw/zinc/13/23/76/572132376.db2.gz RQVMSVJXXRBIIU-YUMQZZPRSA-N 0 0 180.251 1.451 10 30 ADEERN CC[C@@H](CC1CC1)NC(=O)[C@H](C)C#N 69669822 572132381 /nfs/dbraw/zinc/13/23/81/572132381.db2.gz VNAVAYJMMFMLRN-SCZZXKLOSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@@H](CC1CC1)NC(=O)[C@@H](C)C#N 69669815 572132534 /nfs/dbraw/zinc/13/25/34/572132534.db2.gz VNAVAYJMMFMLRN-WPRPVWTQSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@H](CC1CC1)NC(=O)CC#N 69669716 572132570 /nfs/dbraw/zinc/13/25/70/572132570.db2.gz UAMRLZYCMVKABR-SSDOTTSWSA-N 0 0 166.224 1.205 10 30 ADEERN C[C@@H]1CC(NCC#N)C[C@H](C)C1 82835006 572132578 /nfs/dbraw/zinc/13/25/78/572132578.db2.gz RLWLAVMKYWARJR-ULKQDVFKSA-N 0 0 166.268 1.924 10 30 ADEERN CC[C@H](CC1CC1)NC(=O)CC#N 69669790 572132697 /nfs/dbraw/zinc/13/26/97/572132697.db2.gz KZDBDAPDWLCZKP-SECBINFHSA-N 0 0 180.251 1.595 10 30 ADEERN C[C@@H](CC1CC1)NC(=O)CC#N 69669709 572132743 /nfs/dbraw/zinc/13/27/43/572132743.db2.gz UAMRLZYCMVKABR-ZETCQYMHSA-N 0 0 166.224 1.205 10 30 ADEERN C#C[C@@H]([NH2+]CCCC(=O)[O-])C(C)C 300952505 572133011 /nfs/dbraw/zinc/13/30/11/572133011.db2.gz PYJVQAKMGISIIW-SECBINFHSA-N 0 0 183.251 1.099 10 30 ADEERN C[C@H]1CC[C@](N)(C#N)C[C@@H]1C 82837997 572133013 /nfs/dbraw/zinc/13/30/13/572133013.db2.gz HSIVHQLUXOUPOE-XHNCKOQMSA-N 0 0 152.241 1.664 10 30 ADEERN CC[C@H](CC1CC1)NCC#N 69673023 572133259 /nfs/dbraw/zinc/13/32/59/572133259.db2.gz SIQFXVQQITYFFZ-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN C[C@H]1CC[C@](C#N)(NCCO)C[C@@H]1C 82838206 572133315 /nfs/dbraw/zinc/13/33/15/572133315.db2.gz MFGOYGKCIBXNGP-DCAQKATOSA-N 0 0 196.294 1.287 10 30 ADEERN C[C@H](C#N)Cc1nc(CC2CC2)no1 235150378 572133378 /nfs/dbraw/zinc/13/33/78/572133378.db2.gz AEHPJTQIDNEGPC-ZETCQYMHSA-N 0 0 191.234 1.724 10 30 ADEERN CC[C@H](C#N)N[C@H]1CC[C@H](OC)C1 300359467 572133441 /nfs/dbraw/zinc/13/34/41/572133441.db2.gz KGNAMIJWJZZMLV-UTLUCORTSA-N 0 0 182.267 1.446 10 30 ADEERN C#CC(C)(C)NC(=O)OCC(C)C 69680578 572133446 /nfs/dbraw/zinc/13/34/46/572133446.db2.gz YNGDULFJFWINSY-UHFFFAOYSA-N 0 0 183.251 1.780 10 30 ADEERN C[C@H]1CC[C@@](C#N)(NCCO)C[C@@H]1C 82838203 572133470 /nfs/dbraw/zinc/13/34/70/572133470.db2.gz MFGOYGKCIBXNGP-GARJFASQSA-N 0 0 196.294 1.287 10 30 ADEERN C#CC(C)(C)NC(=O)NCCCC 69680584 572133488 /nfs/dbraw/zinc/13/34/88/572133488.db2.gz HUZFXKKTIVLLHZ-UHFFFAOYSA-N 0 0 182.267 1.498 10 30 ADEERN C#CC(C)(C)NCC(=O)OCCCC 69681543 572133570 /nfs/dbraw/zinc/13/35/70/572133570.db2.gz RZMMYNWBPBVJJR-UHFFFAOYSA-N 0 0 197.278 1.331 10 30 ADEERN C#CC(C)(C)NC(=O)CCOCCC 69679578 572133601 /nfs/dbraw/zinc/13/36/01/572133601.db2.gz BPFTYBOXZJYBOA-UHFFFAOYSA-N 0 0 197.278 1.331 10 30 ADEERN CN[C@@]1(C#N)CC[C@H](C)[C@@H](C)C1 82838015 572133665 /nfs/dbraw/zinc/13/36/65/572133665.db2.gz ZPTBEBMBIBXWPE-GUBZILKMSA-N 0 0 166.268 1.924 10 30 ADEERN C#CC(C)(C)NCc1cccnc1C#N 69681052 572133673 /nfs/dbraw/zinc/13/36/73/572133673.db2.gz VDAACYNNFKZDPE-UHFFFAOYSA-N 0 0 199.257 1.455 10 30 ADEERN C#CC(C)(C)NC(=O)CCSC 69679856 572133712 /nfs/dbraw/zinc/13/37/12/572133712.db2.gz PDWPMISJGDPLGV-UHFFFAOYSA-N 0 0 185.292 1.268 10 30 ADEERN C[C@H]1CC[C@@](N)(C#N)C[C@@H]1C 82838001 572133719 /nfs/dbraw/zinc/13/37/19/572133719.db2.gz HSIVHQLUXOUPOE-CIUDSAMLSA-N 0 0 152.241 1.664 10 30 ADEERN CC[C@@H](CC1CC1)NCC#N 69673022 572133734 /nfs/dbraw/zinc/13/37/34/572133734.db2.gz SIQFXVQQITYFFZ-VIFPVBQESA-N 0 0 152.241 1.678 10 30 ADEERN C#CC(C)(C)NCc1nccn1CC 69679922 572133740 /nfs/dbraw/zinc/13/37/40/572133740.db2.gz DENKHZNJVMGLLB-UHFFFAOYSA-N 0 0 191.278 1.404 10 30 ADEERN C#C[C@H]([NH2+]CCCC(=O)[O-])C(C)C 300952509 572134326 /nfs/dbraw/zinc/13/43/26/572134326.db2.gz PYJVQAKMGISIIW-VIFPVBQESA-N 0 0 183.251 1.099 10 30 ADEERN C#CCN[C@@]1(C#N)CC[C@@H](C)[C@@H](C)C1 82838181 572134417 /nfs/dbraw/zinc/13/44/17/572134417.db2.gz UBOZJRQAPQREGW-WOPDTQHZSA-N 0 0 190.290 1.928 10 30 ADEERN CC[C@H](C#N)N[C@@H]1C[C@H](OC)C1(C)C 300360561 572134580 /nfs/dbraw/zinc/13/45/80/572134580.db2.gz USRLPIVJTISQJY-BBBLOLIVSA-N 0 0 196.294 1.692 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CC[C@H](OC)C1 300359466 572134934 /nfs/dbraw/zinc/13/49/34/572134934.db2.gz KGNAMIJWJZZMLV-BBBLOLIVSA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@@H]1OCC[C@@H]1C(=O)[C@@H](C#N)CC 300377171 572137701 /nfs/dbraw/zinc/13/77/01/572137701.db2.gz KIMAKRMESJBTHY-UTLUCORTSA-N 0 0 195.262 1.920 10 30 ADEERN CC[C@@H]1OCC[C@H]1C(=O)[C@@H](C#N)CC 300377168 572138168 /nfs/dbraw/zinc/13/81/68/572138168.db2.gz KIMAKRMESJBTHY-BBBLOLIVSA-N 0 0 195.262 1.920 10 30 ADEERN COC[C@H](C)OCCCCC#N 69736204 572138554 /nfs/dbraw/zinc/13/85/54/572138554.db2.gz AKHPDVZTYQHTDK-VIFPVBQESA-N 0 0 171.240 1.732 10 30 ADEERN C=CCC[C@H](NN)[C@H]1CCO[C@H]1CC 300368916 572138600 /nfs/dbraw/zinc/13/86/00/572138600.db2.gz BXGNOUCBSDRLAB-VWYCJHECSA-N 0 0 198.310 1.600 10 30 ADEERN COC[C@H](C)OCCCC#N 69736202 572138674 /nfs/dbraw/zinc/13/86/74/572138674.db2.gz KDWWOTDLOVPXOK-QMMMGPOBSA-N 0 0 157.213 1.342 10 30 ADEERN COC[C@@H](C)OCCCC#N 69736203 572138732 /nfs/dbraw/zinc/13/87/32/572138732.db2.gz KDWWOTDLOVPXOK-MRVPVSSYSA-N 0 0 157.213 1.342 10 30 ADEERN CC[C@@H](C#N)O[C@@H](C)COC 69736190 572138806 /nfs/dbraw/zinc/13/88/06/572138806.db2.gz RWFDSOHVKAHPNF-YUMQZZPRSA-N 0 0 157.213 1.340 10 30 ADEERN CCC[C@@H]1C[C@H]1NC(=O)[C@H](C)S 300365104 572139270 /nfs/dbraw/zinc/13/92/70/572139270.db2.gz QDMSYVNRLBKEHM-XLPZGREQSA-N 0 0 187.308 1.610 10 30 ADEERN C=C(C)[C@H](NN)[C@H]1CCO[C@H]1CC 300370473 572139331 /nfs/dbraw/zinc/13/93/31/572139331.db2.gz DJAJHKSOVHWMED-GUBZILKMSA-N 0 0 184.283 1.210 10 30 ADEERN CC[C@H]1C[C@H]1NC(=O)CCS 234062299 572139587 /nfs/dbraw/zinc/13/95/87/572139587.db2.gz NIOSMXGQZGTRHQ-NKWVEPMBSA-N 0 0 173.281 1.221 10 30 ADEERN CC[C@@H](C#N)O[C@H](C)COC 69736192 572139699 /nfs/dbraw/zinc/13/96/99/572139699.db2.gz RWFDSOHVKAHPNF-SFYZADRCSA-N 0 0 157.213 1.340 10 30 ADEERN CC[C@H](C#N)NC[C@H]1CC[C@H](O)C1 300370904 572139797 /nfs/dbraw/zinc/13/97/97/572139797.db2.gz GSBGZPNBZOOKPT-AEJSXWLSSA-N 0 0 182.267 1.039 10 30 ADEERN CC[C@H](C#N)O[C@@H](C)COC 69736191 572139753 /nfs/dbraw/zinc/13/97/53/572139753.db2.gz RWFDSOHVKAHPNF-JGVFFNPUSA-N 0 0 157.213 1.340 10 30 ADEERN CC[C@H](C#N)NC[C@@H]1CC[C@H](O)C1 300370905 572140064 /nfs/dbraw/zinc/14/00/64/572140064.db2.gz GSBGZPNBZOOKPT-BBBLOLIVSA-N 0 0 182.267 1.039 10 30 ADEERN CC[C@H](C#N)NC[C@@H]1CCC[C@H](O)C1 300370699 572140234 /nfs/dbraw/zinc/14/02/34/572140234.db2.gz DAICTANUHMOCFG-MXWKQRLJSA-N 0 0 196.294 1.429 10 30 ADEERN C=CCC[C@H](NN)[C@@H]1CCO[C@H]1CC 300368915 572140344 /nfs/dbraw/zinc/14/03/44/572140344.db2.gz BXGNOUCBSDRLAB-DCAQKATOSA-N 0 0 198.310 1.600 10 30 ADEERN CC[C@H](C#N)NC[C@H]1CCC[C@H](O)C1 300370698 572140617 /nfs/dbraw/zinc/14/06/17/572140617.db2.gz DAICTANUHMOCFG-AXFHLTTASA-N 0 0 196.294 1.429 10 30 ADEERN Cc1cn(-c2cc(C#N)ccn2)nc1N 69760414 572140573 /nfs/dbraw/zinc/14/05/73/572140573.db2.gz KVMZTCYPNHPOKT-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN N#C[C@]12CCCC[C@H]1CC[C@@H]2O 35244228 572141230 /nfs/dbraw/zinc/14/12/30/572141230.db2.gz FAGXZIAAWRZVAF-LPEHRKFASA-N 0 0 165.236 1.841 10 30 ADEERN O=C1C=C[C@@H]2C[C@@H]2C1 35243591 572141419 /nfs/dbraw/zinc/14/14/19/572141419.db2.gz SGQPCZNEDUMQIF-PHDIDXHHSA-N 0 0 108.140 1.152 10 30 ADEERN C=C(C)CN(CC)[S@](=O)C(C)C 687787523 572141452 /nfs/dbraw/zinc/14/14/52/572141452.db2.gz ZJSSMXMAPVXJNW-GFCCVEGCSA-N 0 0 189.324 1.957 10 30 ADEERN C#CCC[C@H](O)[C@H]1CCO[C@H]1CC 300375100 572141839 /nfs/dbraw/zinc/14/18/39/572141839.db2.gz IQRQRQMTZLVCMT-VWYCJHECSA-N 0 0 182.263 1.576 10 30 ADEERN C=C(C)CN(CC)[S@@](=O)C(C)C 687787525 572142329 /nfs/dbraw/zinc/14/23/29/572142329.db2.gz ZJSSMXMAPVXJNW-LBPRGKRZSA-N 0 0 189.324 1.957 10 30 ADEERN C=CCCC(=O)c1cc(OC)n(C)n1 300954616 572142263 /nfs/dbraw/zinc/14/22/63/572142263.db2.gz MJLDRCOCFLQBTO-UHFFFAOYSA-N 0 0 194.234 1.578 10 30 ADEERN C=C(C)C[C@H](NN)[C@H]1CCO[C@H]1CC 300375841 572142465 /nfs/dbraw/zinc/14/24/65/572142465.db2.gz JCEFOEJWSRKEPY-VWYCJHECSA-N 0 0 198.310 1.600 10 30 ADEERN CC#CCC[C@H](O)[C@@H]1CCO[C@H]1CC 300374542 572142501 /nfs/dbraw/zinc/14/25/01/572142501.db2.gz IACBAQODGOVLJS-SRVKXCTJSA-N 0 0 196.290 1.966 10 30 ADEERN Cc1cn(-c2ccnc(C#N)c2)nc1N 69760397 572142519 /nfs/dbraw/zinc/14/25/19/572142519.db2.gz RSAUKUINUVPDBX-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN C#CC[NH2+]CCS[C@@H]1CCO[C@@H]1C 235642962 572142541 /nfs/dbraw/zinc/14/25/41/572142541.db2.gz IILQZZJJTXABBB-NXEZZACHSA-N 0 0 199.319 1.120 10 30 ADEERN C#CCC[C@H](O)[C@@H]1CCO[C@H]1CC 300375099 572142655 /nfs/dbraw/zinc/14/26/55/572142655.db2.gz IQRQRQMTZLVCMT-DCAQKATOSA-N 0 0 182.263 1.576 10 30 ADEERN C#C[C@H](CC)NC(=O)[C@@H]1C[C@H]1C 300398043 572142752 /nfs/dbraw/zinc/14/27/52/572142752.db2.gz GHRWYQCRPHICLD-IWSPIJDZSA-N 0 0 165.236 1.170 10 30 ADEERN O=C1C=C[C@H]2C[C@H]2C1 35243592 572142771 /nfs/dbraw/zinc/14/27/71/572142771.db2.gz SGQPCZNEDUMQIF-WDSKDSINSA-N 0 0 108.140 1.152 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@H]1C[C@H]1CC 300373556 572142851 /nfs/dbraw/zinc/14/28/51/572142851.db2.gz ASSPGCJQHQUFQN-HLTSFMKQSA-N 0 0 180.251 1.451 10 30 ADEERN OCC#Cc1cnn(-c2ccccc2)c1 37470718 572142893 /nfs/dbraw/zinc/14/28/93/572142893.db2.gz MPSCHKRLGMAPRC-UHFFFAOYSA-N 0 0 198.225 1.216 10 30 ADEERN C=C(C)C[C@H](NN)[C@@H]1CCO[C@H]1CC 300375839 572143125 /nfs/dbraw/zinc/14/31/25/572143125.db2.gz JCEFOEJWSRKEPY-DCAQKATOSA-N 0 0 198.310 1.600 10 30 ADEERN C=CCN(CCC)[S@@](=O)C(C)C 687787059 572143233 /nfs/dbraw/zinc/14/32/33/572143233.db2.gz BQBRTALNKSUCKZ-LBPRGKRZSA-N 0 0 189.324 1.957 10 30 ADEERN C#C[C@H]([NH2+][C@@H](C)CC(=O)[O-])C(C)C 300955281 572143328 /nfs/dbraw/zinc/14/33/28/572143328.db2.gz QGILEBPEUXGSGE-IUCAKERBSA-N 0 0 183.251 1.097 10 30 ADEERN N#C[C@H](CO)CCc1ccsc1 69767172 572143350 /nfs/dbraw/zinc/14/33/50/572143350.db2.gz MBWXGBFRTRKXJZ-SECBINFHSA-N 0 0 181.260 1.813 10 30 ADEERN C#CCN(CC=C)[S@@](=O)C(C)C 687787067 572143453 /nfs/dbraw/zinc/14/34/53/572143453.db2.gz COOGACCTXUFZGG-LBPRGKRZSA-N 0 0 185.292 1.180 10 30 ADEERN C=CCN(CCC)[S@](=O)C(C)C 687787058 572143580 /nfs/dbraw/zinc/14/35/80/572143580.db2.gz BQBRTALNKSUCKZ-GFCCVEGCSA-N 0 0 189.324 1.957 10 30 ADEERN N#C[C@@H](CO)CCc1ccsc1 69767173 572143714 /nfs/dbraw/zinc/14/37/14/572143714.db2.gz MBWXGBFRTRKXJZ-VIFPVBQESA-N 0 0 181.260 1.813 10 30 ADEERN CC#CCC[C@H](O)[C@H]1CCO[C@H]1CC 300374544 572143892 /nfs/dbraw/zinc/14/38/92/572143892.db2.gz IACBAQODGOVLJS-WOPDTQHZSA-N 0 0 196.290 1.966 10 30 ADEERN CCOC(=O)N(C)CC(C)(C)C=O 113620632 572143957 /nfs/dbraw/zinc/14/39/57/572143957.db2.gz NHEMYGSYOVKFAX-UHFFFAOYSA-N 0 0 187.239 1.300 10 30 ADEERN C#C[C@H]([NH2+][C@H](C)CC(=O)[O-])C(C)C 300955277 572143995 /nfs/dbraw/zinc/14/39/95/572143995.db2.gz QGILEBPEUXGSGE-BDAKNGLRSA-N 0 0 183.251 1.097 10 30 ADEERN C#CCN(CC=C)[S@](=O)C(C)C 687787066 572144199 /nfs/dbraw/zinc/14/41/99/572144199.db2.gz COOGACCTXUFZGG-GFCCVEGCSA-N 0 0 185.292 1.180 10 30 ADEERN C#C[C@@H]([NH2+][C@H](C)CC(=O)[O-])C(C)C 300955283 572144234 /nfs/dbraw/zinc/14/42/34/572144234.db2.gz QGILEBPEUXGSGE-RKDXNWHRSA-N 0 0 183.251 1.097 10 30 ADEERN CCN(CC)[C@@H](C#N)CCSC 37472285 572144259 /nfs/dbraw/zinc/14/42/59/572144259.db2.gz UFFDSIKMHXMMJL-SECBINFHSA-N 0 0 186.324 1.973 10 30 ADEERN C#C[C@@H]([NH2+][C@@H](C)CC(=O)[O-])C(C)C 300955279 572144270 /nfs/dbraw/zinc/14/42/70/572144270.db2.gz QGILEBPEUXGSGE-DTWKUNHWSA-N 0 0 183.251 1.097 10 30 ADEERN CSCC[C@@H](C#N)N1CCCC1 37472286 572144404 /nfs/dbraw/zinc/14/44/04/572144404.db2.gz CNCGVUGGPVZACM-VIFPVBQESA-N 0 0 184.308 1.727 10 30 ADEERN C=C(CC)C[C@@H](O)c1cnsn1 160905958 572144533 /nfs/dbraw/zinc/14/45/33/572144533.db2.gz XYXRVKYNRHOREE-MRVPVSSYSA-N 0 0 184.264 1.928 10 30 ADEERN C#CCCNc1cccc(OCC)n1 69790782 572144827 /nfs/dbraw/zinc/14/48/27/572144827.db2.gz VUWSCZSSCPBLHG-UHFFFAOYSA-N 0 0 190.246 1.916 10 30 ADEERN C#CCCNc1cc(CCC)ncn1 69790899 572144896 /nfs/dbraw/zinc/14/48/96/572144896.db2.gz MCMRCGNQUFHFND-UHFFFAOYSA-N 0 0 189.262 1.864 10 30 ADEERN COCCN[C@@H](C#N)[C@H](C)CC(C)C 300957529 572147106 /nfs/dbraw/zinc/14/71/06/572147106.db2.gz QMTKDRQXUVDTRG-MNOVXSKESA-N 0 0 198.310 1.797 10 30 ADEERN O=CCCC1CCC(=O)CC1 35272965 572145443 /nfs/dbraw/zinc/14/54/43/572145443.db2.gz RPXFCHAKTPUTND-UHFFFAOYSA-N 0 0 154.209 1.725 10 30 ADEERN C=CC[C@@H](C)N[S@](=O)CC 687787744 572145613 /nfs/dbraw/zinc/14/56/13/572145613.db2.gz PUJSAXRXJFDYOE-GMSGAONNSA-N 0 0 161.270 1.224 10 30 ADEERN CC[C@@H]1OCC[C@@H]1CN[C@H](C)C#N 300380903 572146207 /nfs/dbraw/zinc/14/62/07/572146207.db2.gz NDVQTWFPSJKJAI-BBBLOLIVSA-N 0 0 182.267 1.303 10 30 ADEERN C#CCS[C@@H](C)[C@@H](C)O 300339026 572146312 /nfs/dbraw/zinc/14/63/12/572146312.db2.gz LCXXBEJJPPYEQA-RQJHMYQMSA-N 0 0 144.239 1.122 10 30 ADEERN COCCN[C@@H](C#N)[C@@H](C)CC(C)C 300957530 572146392 /nfs/dbraw/zinc/14/63/92/572146392.db2.gz QMTKDRQXUVDTRG-QWRGUYRKSA-N 0 0 198.310 1.797 10 30 ADEERN COCCN[C@H](C#N)[C@H](C)CC(C)C 300957528 572146436 /nfs/dbraw/zinc/14/64/36/572146436.db2.gz QMTKDRQXUVDTRG-GHMZBOCLSA-N 0 0 198.310 1.797 10 30 ADEERN CC[C@@H]1OCC[C@H]1CN[C@H](C)C#N 300380904 572146467 /nfs/dbraw/zinc/14/64/67/572146467.db2.gz NDVQTWFPSJKJAI-UTLUCORTSA-N 0 0 182.267 1.303 10 30 ADEERN C=C(C[NH2+][C@H]1C[C@H]1CCC)C(=O)[O-] 300376715 572146631 /nfs/dbraw/zinc/14/66/31/572146631.db2.gz DZHGRTVSFQPMJD-BDAKNGLRSA-N 0 0 183.251 1.405 10 30 ADEERN CC[C@@H]1C[C@@H]1NC(=O)[C@H](C#N)C(C)C 300376725 572146712 /nfs/dbraw/zinc/14/67/12/572146712.db2.gz DZWODHTYXOABIV-BBBLOLIVSA-N 0 0 194.278 1.697 10 30 ADEERN C=CC[C@@H](C)N[S@@](=O)CC 687787746 572146892 /nfs/dbraw/zinc/14/68/92/572146892.db2.gz PUJSAXRXJFDYOE-XCBNKYQSSA-N 0 0 161.270 1.224 10 30 ADEERN CSCC[C@H](C#N)N1CCCC1 37472287 572146920 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C#C[C@H](CCC)NC(=O)[C@@H]1C[C@H]1C 300398029 572170034 /nfs/dbraw/zinc/17/00/34/572170034.db2.gz FRTKNVYFOOGNQM-OPRDCNLKSA-N 0 0 179.263 1.561 10 30 ADEERN C=C(C)CON[C@@H]1CCO[C@@H](C)C1 400988468 572168528 /nfs/dbraw/zinc/16/85/28/572168528.db2.gz NYSHNQFPLVXLLX-VHSXEESVSA-N 0 0 185.267 1.651 10 30 ADEERN Cc1cc(CNC[C@H](C)C#N)c(C)[nH]1 393346564 572168559 /nfs/dbraw/zinc/16/85/59/572168559.db2.gz GBZVYBUFEWUDBL-MRVPVSSYSA-N 0 0 191.278 1.881 10 30 ADEERN CC#CC[C@H](O)[C@@H]1CCO[C@H]1CC 300370857 572168589 /nfs/dbraw/zinc/16/85/89/572168589.db2.gz DPSDBYNTTAVONB-DCAQKATOSA-N 0 0 182.263 1.576 10 30 ADEERN O=C1C=CC[C@H]2CC[C@@H]1C2 18775376 572168615 /nfs/dbraw/zinc/16/86/15/572168615.db2.gz PSSXWAYDUOXQBS-JGVFFNPUSA-N 0 0 136.194 1.932 10 30 ADEERN CC[C@H]1OCC[C@@H]1C(=O)CC#N 234068355 572168683 /nfs/dbraw/zinc/16/86/83/572168683.db2.gz KBBGRPRLRXKBFA-VXNVDRBHSA-N 0 0 167.208 1.284 10 30 ADEERN C=CC[C@H](O)[C@@H]1CCO[C@H]1CC 300398840 572168769 /nfs/dbraw/zinc/16/87/69/572168769.db2.gz NCWDZUZMMYUUKL-GUBZILKMSA-N 0 0 170.252 1.739 10 30 ADEERN C=CC[C@H](O)[C@H]1CCO[C@H]1CC 300398841 572168788 /nfs/dbraw/zinc/16/87/88/572168788.db2.gz NCWDZUZMMYUUKL-UTLUCORTSA-N 0 0 170.252 1.739 10 30 ADEERN CCN(C)N=C(C)CCCCO 393346235 572168883 /nfs/dbraw/zinc/16/88/83/572168883.db2.gz BWPDSBLYIMABAF-UHFFFAOYSA-N 0 0 172.272 1.477 10 30 ADEERN C#C[C@H](CCC)[NH2+][C@H]1CC[C@H]1C(=O)[O-] 300396252 572168886 /nfs/dbraw/zinc/16/88/86/572168886.db2.gz ALKIYNXAJBQWCD-BBBLOLIVSA-N 0 0 195.262 1.241 10 30 ADEERN CC#CCNC(=O)C[C@@H](C)CC 393346151 572168968 /nfs/dbraw/zinc/16/89/68/572168968.db2.gz BKRWOADRCUTAFB-VIFPVBQESA-N 0 0 167.252 1.562 10 30 ADEERN CCCCCO[C@@H](C)C=O 82128755 572169093 /nfs/dbraw/zinc/16/90/93/572169093.db2.gz ZQLRBBXHIOENGE-QMMMGPOBSA-N 0 0 144.214 1.781 10 30 ADEERN C=C(C)C[C@@H](O)[C@@H](O)CC 234067334 572169103 /nfs/dbraw/zinc/16/91/03/572169103.db2.gz GIXBTZGTTWXJAA-JGVFFNPUSA-N 0 0 144.214 1.084 10 30 ADEERN Cc1cc(CNC[C@@H](C)C#N)c(C)[nH]1 393346566 572169222 /nfs/dbraw/zinc/16/92/22/572169222.db2.gz GBZVYBUFEWUDBL-QMMMGPOBSA-N 0 0 191.278 1.881 10 30 ADEERN C#C[C@H](CC)NC(=O)[C@H]1CCC[C@H]1C 300399423 572169254 /nfs/dbraw/zinc/16/92/54/572169254.db2.gz WIQROHZITLHHKM-MXWKQRLJSA-N 0 0 193.290 1.951 10 30 ADEERN C=C(C)C(=O)[C@H]1CCO[C@@H]1CC 234067903 572169488 /nfs/dbraw/zinc/16/94/88/572169488.db2.gz SCSWXMSSEXYPHL-DTWKUNHWSA-N 0 0 168.236 1.947 10 30 ADEERN C=CCC[C@@H](NN)C1(CC)CC1 393346525 572169572 /nfs/dbraw/zinc/16/95/72/572169572.db2.gz DJGRPUVIDPYXNF-SECBINFHSA-N 0 0 168.284 1.975 10 30 ADEERN C#C[C@H](CCC)[NH2+]C[C@H]1CC[C@H](C)O1 300398192 572169817 /nfs/dbraw/zinc/16/98/17/572169817.db2.gz IBJFVKTVVPNCAP-QJPTWQEYSA-N 0 0 195.306 1.945 10 30 ADEERN C#C[C@H](CCC)[NH2+]C[C@@H]1CC[C@H](C)O1 300398194 572169824 /nfs/dbraw/zinc/16/98/24/572169824.db2.gz IBJFVKTVVPNCAP-TUAOUCFPSA-N 0 0 195.306 1.945 10 30 ADEERN CC#CCNC(=O)C[C@H](C)CC 393345954 572169856 /nfs/dbraw/zinc/16/98/56/572169856.db2.gz BKRWOADRCUTAFB-SECBINFHSA-N 0 0 167.252 1.562 10 30 ADEERN C=CCC[C@H](O)Cc1cccnc1 70593867 572170199 /nfs/dbraw/zinc/17/01/99/572170199.db2.gz RYZURGMNPAQVSS-NSHDSACASA-N 0 0 177.247 1.951 10 30 ADEERN C#CCCC(=O)OCCC(=C)C 393345925 572170235 /nfs/dbraw/zinc/17/02/35/572170235.db2.gz BFNUPLMLSFWDNT-UHFFFAOYSA-N 0 0 166.220 1.909 10 30 ADEERN C=CC1CCC(C(CO)CO)CC1 82055331 572170267 /nfs/dbraw/zinc/17/02/67/572170267.db2.gz IKRITKOSRBEYIE-UHFFFAOYSA-N 0 0 184.279 1.580 10 30 ADEERN C=C(C)CON[C@H]1CCO[C@H](C)C1 400988471 572170365 /nfs/dbraw/zinc/17/03/65/572170365.db2.gz NYSHNQFPLVXLLX-ZJUUUORDSA-N 0 0 185.267 1.651 10 30 ADEERN C=CCC[C@H](NN)C1(CC)CC1 393346526 572170574 /nfs/dbraw/zinc/17/05/74/572170574.db2.gz DJGRPUVIDPYXNF-VIFPVBQESA-N 0 0 168.284 1.975 10 30 ADEERN CC[C@H]1OCC[C@@H]1C(=O)C(C#N)C#N 234067865 572170583 /nfs/dbraw/zinc/17/05/83/572170583.db2.gz CISOLUWVIYMELZ-DTWKUNHWSA-N 0 0 192.218 1.034 10 30 ADEERN C#C[C@H](CCC)NC(=O)[C@H]1C[C@H]1C 300398028 572170732 /nfs/dbraw/zinc/17/07/32/572170732.db2.gz FRTKNVYFOOGNQM-BBBLOLIVSA-N 0 0 179.263 1.561 10 30 ADEERN C1COC[C@@H](C[C@@H]2CO2)C1 18855707 572171005 /nfs/dbraw/zinc/17/10/05/572171005.db2.gz QTCOVWMNKITGNB-HTQZYQBOSA-N 0 0 142.198 1.202 10 30 ADEERN C=CCOC(=O)C1CCSCC1 393346513 572171262 /nfs/dbraw/zinc/17/12/62/572171262.db2.gz DCSIRNVBFUEBRG-UHFFFAOYSA-N 0 0 186.276 1.859 10 30 ADEERN C1COC[C@H](C[C@H]2CO2)C1 18855713 572171274 /nfs/dbraw/zinc/17/12/74/572171274.db2.gz QTCOVWMNKITGNB-YUMQZZPRSA-N 0 0 142.198 1.202 10 30 ADEERN CC[C@H](C/C(N)=N/O)n1cc(C)cn1 37677392 572171371 /nfs/dbraw/zinc/17/13/71/572171371.db2.gz UVDQGDZZJVKUJV-MRVPVSSYSA-N 0 0 196.254 1.279 10 30 ADEERN Cc1cncc([C@H]2CO2)c1 18899439 572171521 /nfs/dbraw/zinc/17/15/21/572171521.db2.gz PTXCHAKNHZZOBG-MRVPVSSYSA-N 0 0 135.166 1.461 10 30 ADEERN C[C@H](C#N)CN[C@@H](C)c1nccn1C 70008294 572171559 /nfs/dbraw/zinc/17/15/59/572171559.db2.gz GTMMJTJRBDCEOG-BDAKNGLRSA-N 0 0 192.266 1.230 10 30 ADEERN Cc1cncc([C@@H]2CO2)c1 18899437 572171569 /nfs/dbraw/zinc/17/15/69/572171569.db2.gz PTXCHAKNHZZOBG-QMMMGPOBSA-N 0 0 135.166 1.461 10 30 ADEERN C#C[C@H](CC)N1CCC(=O)[C@H](C)[C@@H]1C 300399733 572171638 /nfs/dbraw/zinc/17/16/38/572171638.db2.gz VZJNIYSSIWIBAQ-OUAUKWLOSA-N 0 0 193.290 1.698 10 30 ADEERN C=C[C@H](O)[C@@H]1CCO[C@H]1CC 300383969 572171680 /nfs/dbraw/zinc/17/16/80/572171680.db2.gz PQMPTQZXZXPULU-CIUDSAMLSA-N 0 0 156.225 1.348 10 30 ADEERN C[C@@H](C#N)CN[C@H](C)c1nccn1C 70008303 572171709 /nfs/dbraw/zinc/17/17/09/572171709.db2.gz GTMMJTJRBDCEOG-DTWKUNHWSA-N 0 0 192.266 1.230 10 30 ADEERN CC#CCC(=O)[C@@H](OC)C(C)C 131953895 572171779 /nfs/dbraw/zinc/17/17/79/572171779.db2.gz CMRJUNDQPLLLPT-JTQLQIEISA-N 0 0 168.236 1.640 10 30 ADEERN C1COC[C@H](C[C@@H]2CO2)C1 18855709 572171868 /nfs/dbraw/zinc/17/18/68/572171868.db2.gz QTCOVWMNKITGNB-JGVFFNPUSA-N 0 0 142.198 1.202 10 30 ADEERN C#CCC[C@H]1C=C[C@H](CCO)C1 393346895 572171973 /nfs/dbraw/zinc/17/19/73/572171973.db2.gz HLFLRDZIYNYOSD-WDEREUQCSA-N 0 0 164.248 1.975 10 30 ADEERN C#CC[C@H](O)[C@@H]1CCO[C@H]1CC 300391768 572172029 /nfs/dbraw/zinc/17/20/29/572172029.db2.gz YCWSARTUGNKMJB-GUBZILKMSA-N 0 0 168.236 1.186 10 30 ADEERN C[C@H](NC[C@@H](C)C#N)c1nccn1C 70008297 572173232 /nfs/dbraw/zinc/17/32/32/572173232.db2.gz GTMMJTJRBDCEOG-IUCAKERBSA-N 0 0 192.266 1.230 10 30 ADEERN CC[C@H]1OCC[C@@H]1C(=O)C1=CCCO1 234068060 572172352 /nfs/dbraw/zinc/17/23/52/572172352.db2.gz DVANJNFVJZCVOM-DTWKUNHWSA-N 0 0 196.246 1.675 10 30 ADEERN C#CCC[C@H]1C=C[C@@H](CCO)C1 393346894 572172392 /nfs/dbraw/zinc/17/23/92/572172392.db2.gz HLFLRDZIYNYOSD-QWRGUYRKSA-N 0 0 164.248 1.975 10 30 ADEERN C#CCC[C@@H]1C=C[C@H](CCO)C1 393346893 572172715 /nfs/dbraw/zinc/17/27/15/572172715.db2.gz HLFLRDZIYNYOSD-GHMZBOCLSA-N 0 0 164.248 1.975 10 30 ADEERN C#C[C@H](CCC)[NH2+][C@H](C)[C@H](C)C(=O)[O-] 300399744 572172738 /nfs/dbraw/zinc/17/27/38/572172738.db2.gz WGBJQHQMVYTXED-IVZWLZJFSA-N 0 0 197.278 1.487 10 30 ADEERN c1ccc(C[C@@H]2CO2)nc1 18859240 572172790 /nfs/dbraw/zinc/17/27/90/572172790.db2.gz LNYKQOAGWWBBLI-MRVPVSSYSA-N 0 0 135.166 1.023 10 30 ADEERN C[C@H](C#N)CN[C@H](C)c1nccn1C 70008299 572172885 /nfs/dbraw/zinc/17/28/85/572172885.db2.gz GTMMJTJRBDCEOG-RKDXNWHRSA-N 0 0 192.266 1.230 10 30 ADEERN Cc1cccc([C@H]2CO2)n1 18899545 572172961 /nfs/dbraw/zinc/17/29/61/572172961.db2.gz SYPUSOJEWTYLPP-MRVPVSSYSA-N 0 0 135.166 1.461 10 30 ADEERN C#C[C@H](CCC)[NH2+][C@@H](C)[C@H](C)C(=O)[O-] 300399745 572173246 /nfs/dbraw/zinc/17/32/46/572173246.db2.gz WGBJQHQMVYTXED-LPEHRKFASA-N 0 0 197.278 1.487 10 30 ADEERN C1COC[C@@H](C[C@H]2CO2)C1 18855711 572173047 /nfs/dbraw/zinc/17/30/47/572173047.db2.gz QTCOVWMNKITGNB-SFYZADRCSA-N 0 0 142.198 1.202 10 30 ADEERN C#C[C@H](CCC)N1CCC(=O)C[C@H]1C 300399291 572173094 /nfs/dbraw/zinc/17/30/94/572173094.db2.gz PSRVPLSELRPTKR-GHMZBOCLSA-N 0 0 193.290 1.842 10 30 ADEERN CCOc1cccc(CNCC#N)c1 37679939 572173287 /nfs/dbraw/zinc/17/32/87/572173287.db2.gz GIDQIMKKZBIDRS-UHFFFAOYSA-N 0 0 190.246 1.698 10 30 ADEERN N#C[C@@H]1[C@H]2CC[C@@H]1C(=O)C2 18868628 572173505 /nfs/dbraw/zinc/17/35/05/572173505.db2.gz BBEVQQHSTAOWCD-LYFYHCNISA-N 0 0 135.166 1.125 10 30 ADEERN CSCCCN1C[C@@H](C#N)CC1=O 70051758 572174010 /nfs/dbraw/zinc/17/40/10/572174010.db2.gz SWRYMSQJTTYBQX-MRVPVSSYSA-N 0 0 198.291 1.112 10 30 ADEERN CC[C@@H]([C@H]1CO1)n1cccn1 19057962 572174103 /nfs/dbraw/zinc/17/41/03/572174103.db2.gz RGILSKMOYCTHIM-JGVFFNPUSA-N 0 0 152.197 1.233 10 30 ADEERN CCCOC[C@H]1C[C@H]1C=O 19065454 572174156 /nfs/dbraw/zinc/17/41/56/572174156.db2.gz HVDSENBDUPGPES-JGVFFNPUSA-N 0 0 142.198 1.248 10 30 ADEERN CCCC[C@H](C)N1C[C@@H](C#N)CC1=O 70051627 572174179 /nfs/dbraw/zinc/17/41/79/572174179.db2.gz GLVWTWQVDNLKBK-VHSXEESVSA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@H]1O[C@@H]1CCCC=O 19063606 572174211 /nfs/dbraw/zinc/17/42/11/572174211.db2.gz QWJDIXNZLZQYEJ-HTQZYQBOSA-N 0 0 142.198 1.533 10 30 ADEERN CCC[C@@H](CC)N1C[C@H](C#N)CC1=O 70051631 572174410 /nfs/dbraw/zinc/17/44/10/572174410.db2.gz CYWFLDATPOXVLG-VHSXEESVSA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@H]([C@@H]1CO1)n1cccn1 19057960 572174419 /nfs/dbraw/zinc/17/44/19/572174419.db2.gz RGILSKMOYCTHIM-SFYZADRCSA-N 0 0 152.197 1.233 10 30 ADEERN C=CCCC[C@H]1O[C@@H]1C=O 19068676 572174904 /nfs/dbraw/zinc/17/49/04/572174904.db2.gz ZQZMTDGOUCUCML-HTQZYQBOSA-N 0 0 140.182 1.309 10 30 ADEERN CC[C@H](O)COc1cccc(C#N)c1 37688884 572174497 /nfs/dbraw/zinc/17/44/97/572174497.db2.gz DKOALIMIIDFYSV-JTQLQIEISA-N 0 0 191.230 1.708 10 30 ADEERN CC[C@H]1C[C@@H]1NC(=O)C1(C#N)CC1 234069837 572174562 /nfs/dbraw/zinc/17/45/62/572174562.db2.gz LSGNQUYWHRKGGH-YUMQZZPRSA-N 0 0 178.235 1.205 10 30 ADEERN C1C[C@@H]2C[C@H]1[C@@H]1C[C@@H]3O[C@@H]3[C@H]12 19025335 572174624 /nfs/dbraw/zinc/17/46/24/572174624.db2.gz FMWMPEUPRYDXRY-COQVWMOOSA-N 0 0 150.221 1.820 10 30 ADEERN CCCCCCN1C[C@H](C#N)CC1=O 70051732 572174757 /nfs/dbraw/zinc/17/47/57/572174757.db2.gz UPTCNZCZQIXVJS-JTQLQIEISA-N 0 0 194.278 1.939 10 30 ADEERN CCCOC[C@@H]1C[C@H]1C=O 19065451 572174773 /nfs/dbraw/zinc/17/47/73/572174773.db2.gz HVDSENBDUPGPES-YUMQZZPRSA-N 0 0 142.198 1.248 10 30 ADEERN O=CC[NH+](CC1CC1)CC1CC1 70064352 572174791 /nfs/dbraw/zinc/17/47/91/572174791.db2.gz NQXGVAXRLXLHCS-UHFFFAOYSA-N 0 0 167.252 1.307 10 30 ADEERN C[C@H]1CCC[C@H]1N1C[C@H](C#N)CC1=O 70051700 572174866 /nfs/dbraw/zinc/17/48/66/572174866.db2.gz AWRJMIIZBSDHDM-LPEHRKFASA-N 0 0 192.262 1.547 10 30 ADEERN C[C@H](CC#N)N1CCO[C@H]2CCC[C@@H]21 43425394 572174880 /nfs/dbraw/zinc/17/48/80/572174880.db2.gz VYKCQMURUVVFMV-VWYCJHECSA-N 0 0 194.278 1.542 10 30 ADEERN CCCC[C@H](C)N1C[C@H](C#N)CC1=O 70051619 572174975 /nfs/dbraw/zinc/17/49/75/572174975.db2.gz GLVWTWQVDNLKBK-UWVGGRQHSA-N 0 0 194.278 1.937 10 30 ADEERN CCC1=C(CO)CCC1=O 19047826 572175006 /nfs/dbraw/zinc/17/50/06/572175006.db2.gz AVWMLPQVPVBEGV-UHFFFAOYSA-N 0 0 140.182 1.048 10 30 ADEERN C=CCCC[C@@H]1O[C@H]1C=O 19068678 572175013 /nfs/dbraw/zinc/17/50/13/572175013.db2.gz ZQZMTDGOUCUCML-YUMQZZPRSA-N 0 0 140.182 1.309 10 30 ADEERN CC#CC[C@H](O)[C@H]1CCO[C@H]1CC 300370858 572175040 /nfs/dbraw/zinc/17/50/40/572175040.db2.gz DPSDBYNTTAVONB-VWYCJHECSA-N 0 0 182.263 1.576 10 30 ADEERN CCCCCCN1C[C@@H](C#N)CC1=O 70051734 572175071 /nfs/dbraw/zinc/17/50/71/572175071.db2.gz UPTCNZCZQIXVJS-SNVBAGLBSA-N 0 0 194.278 1.939 10 30 ADEERN CC[C@@H](O)COc1cccc(C#N)c1 37688885 572175149 /nfs/dbraw/zinc/17/51/49/572175149.db2.gz DKOALIMIIDFYSV-SNVBAGLBSA-N 0 0 191.230 1.708 10 30 ADEERN CC[C@H]([C@H]1CO1)n1cccn1 19057965 572175225 /nfs/dbraw/zinc/17/52/25/572175225.db2.gz RGILSKMOYCTHIM-HTQZYQBOSA-N 0 0 152.197 1.233 10 30 ADEERN CC[C@H]1O[C@H]1CCCC=O 19063612 572175255 /nfs/dbraw/zinc/17/52/55/572175255.db2.gz QWJDIXNZLZQYEJ-SFYZADRCSA-N 0 0 142.198 1.533 10 30 ADEERN C[C@H]1CCC[C@@H]1N1C[C@H](C#N)CC1=O 70051694 572175257 /nfs/dbraw/zinc/17/52/57/572175257.db2.gz AWRJMIIZBSDHDM-GUBZILKMSA-N 0 0 192.262 1.547 10 30 ADEERN CC[C@H]1C[C@@H]1[NH2+]CCC#N 19062409 572175287 /nfs/dbraw/zinc/17/52/87/572175287.db2.gz 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/nfs/dbraw/zinc/17/64/90/572176490.db2.gz HXTQQDHNISIGBD-UHFFFAOYSA-N 0 0 140.182 1.660 10 30 ADEERN CNC(C)=CC(=O)C(C)C 213877339 572176560 /nfs/dbraw/zinc/17/65/60/572176560.db2.gz YXFKFVHTXSHJJQ-ALCCZGGFSA-N 0 0 141.214 1.335 10 30 ADEERN C=CCOc1ccc(OC)cc1C[NH3+] 37701185 572177152 /nfs/dbraw/zinc/17/71/52/572177152.db2.gz VKXRWGWRXFIHON-UHFFFAOYSA-N 0 0 193.246 1.719 10 30 ADEERN C[C@H](CC#N)OC(=O)[C@@H]1CC1(C)C 388666908 572177269 /nfs/dbraw/zinc/17/72/69/572177269.db2.gz WVTWJUOBQMKIOA-SFYZADRCSA-N 0 0 181.235 1.878 10 30 ADEERN C=CCCO[C@H]1CCCC[C@@H]1O 112925130 572177817 /nfs/dbraw/zinc/17/78/17/572177817.db2.gz CNXFMMPVCRAMML-UWVGGRQHSA-N 0 0 170.252 1.883 10 30 ADEERN C=CCCC[C@@H]1CCOCC1=O 112925205 572177888 /nfs/dbraw/zinc/17/78/88/572177888.db2.gz RSCKWCVQUUQLDG-SECBINFHSA-N 0 0 168.236 1.948 10 30 ADEERN C=CCCO[C@@H]1CCCC[C@@H]1O 112925133 572178182 /nfs/dbraw/zinc/17/81/82/572178182.db2.gz CNXFMMPVCRAMML-VHSXEESVSA-N 0 0 170.252 1.883 10 30 ADEERN Cc1ccc(-n2cc(N)cn2)c(C#N)c1 235878922 572178410 /nfs/dbraw/zinc/17/84/10/572178410.db2.gz QMKRXJSGCOMXLE-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN CC[C@H]1C[C@@H]1NC(=O)CCS 234071200 572179395 /nfs/dbraw/zinc/17/93/95/572179395.db2.gz NIOSMXGQZGTRHQ-BQBZGAKWSA-N 0 0 173.281 1.221 10 30 ADEERN C=C(C[N@@H+]1CCC[C@H](F)C1)C(=O)[O-] 689403503 572179013 /nfs/dbraw/zinc/17/90/13/572179013.db2.gz BJJXUUBKSLJHAW-QMMMGPOBSA-N 0 0 187.214 1.061 10 30 ADEERN Cc1nc([C@](C)(N)CC#N)oc1C 84334561 572179067 /nfs/dbraw/zinc/17/90/67/572179067.db2.gz KEQXSSULWDDCNS-SECBINFHSA-N 0 0 179.223 1.379 10 30 ADEERN C=CCCO[C@@H]1CCCC[C@H]1O 112925132 572179072 /nfs/dbraw/zinc/17/90/72/572179072.db2.gz CNXFMMPVCRAMML-NXEZZACHSA-N 0 0 170.252 1.883 10 30 ADEERN C[C@@H](CC#N)OC(=O)[C@@H]1CC1(C)C 388666909 572179085 /nfs/dbraw/zinc/17/90/85/572179085.db2.gz WVTWJUOBQMKIOA-YUMQZZPRSA-N 0 0 181.235 1.878 10 30 ADEERN C=C(C[N@@H+]1CCC[C@@H](F)C1)C(=O)[O-] 689403501 572179358 /nfs/dbraw/zinc/17/93/58/572179358.db2.gz 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KWINBMLDDMHPLN-MWLCHTKSSA-N 0 0 189.258 1.836 10 30 ADEERN CCC(=O)[C@H](C)N(C)C[C@@H](C)C#N 82947382 572181931 /nfs/dbraw/zinc/18/19/31/572181931.db2.gz IPEPLEPBCQWVJJ-IUCAKERBSA-N 0 0 182.267 1.445 10 30 ADEERN CC(C)CC[C@](C)(N)C#N 19282142 572181992 /nfs/dbraw/zinc/18/19/92/572181992.db2.gz BKBBAHFZRVDKRQ-QMMMGPOBSA-N 0 0 140.230 1.664 10 30 ADEERN CCC(=O)[C@@H](C)N(CCC#N)C1CC1 82947421 572182030 /nfs/dbraw/zinc/18/20/30/572182030.db2.gz KBDDMQIIOXIDMN-SECBINFHSA-N 0 0 194.278 1.732 10 30 ADEERN C=CCCO[C@@H](C)C(=O)CC 82948814 572183741 /nfs/dbraw/zinc/18/37/41/572183741.db2.gz APCYEHLGWVBWJJ-QMMMGPOBSA-N 0 0 156.225 1.947 10 30 ADEERN NN=Cc1ccc2occc2c1 379336696 572182186 /nfs/dbraw/zinc/18/21/86/572182186.db2.gz SAAFIZLFEUKRSM-UHFFFAOYSA-N 0 0 160.176 1.725 10 30 ADEERN N#CCCOc1ccccc1CO 70159324 572182207 /nfs/dbraw/zinc/18/22/07/572182207.db2.gz FOGGNSYRPIKVCI-UHFFFAOYSA-N 0 0 177.203 1.471 10 30 ADEERN C=C(Br)CCCC(N)=O 35784403 572182442 /nfs/dbraw/zinc/18/24/42/572182442.db2.gz 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/nfs/dbraw/zinc/18/60/77/572186077.db2.gz LEMYASIFPIMLIS-VGMNWLOBSA-N 0 0 140.226 1.970 10 30 ADEERN C[C@@H]1CCCC[C@H]1OC/C(N)=N/O 19517234 572186231 /nfs/dbraw/zinc/18/62/31/572186231.db2.gz CKKZNKCTOXAMPV-HTQZYQBOSA-N 0 0 186.255 1.328 10 30 ADEERN C[C@@H]1C[C@H](CC=O)OC(C)(C)O1 35822590 572186246 /nfs/dbraw/zinc/18/62/46/572186246.db2.gz LPTOHAXNLXDZDS-SFYZADRCSA-N 0 0 172.224 1.506 10 30 ADEERN CO[C@H](C=O)CC=C(C)C 35822544 572186311 /nfs/dbraw/zinc/18/63/11/572186311.db2.gz HDHULOLBHWTWHU-QMMMGPOBSA-N 0 0 142.198 1.557 10 30 ADEERN C=CC[C@H]1CC[C@H](O)[C@H]1C 83036063 572186387 /nfs/dbraw/zinc/18/63/87/572186387.db2.gz LEMYASIFPIMLIS-CIUDSAMLSA-N 0 0 140.226 1.970 10 30 ADEERN CC1=C[C@H](CCC#N)OC1=O 35803389 572186437 /nfs/dbraw/zinc/18/64/37/572186437.db2.gz QHRRHANWLPAIFM-ZETCQYMHSA-N 0 0 151.165 1.162 10 30 ADEERN CC#CC[C@H]1CC[C@H](O)[C@@H]1C 83037065 572186509 /nfs/dbraw/zinc/18/65/09/572186509.db2.gz CGPZQSCJWNYOEX-UTLUCORTSA-N 0 0 152.237 1.807 10 30 ADEERN 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1.614 10 30 ADEERN CCCCCCN1CCO[C@@H](C#N)C1 83119701 572186816 /nfs/dbraw/zinc/18/68/16/572186816.db2.gz BFXWDGPRQZLVPW-NSHDSACASA-N 0 0 196.294 1.791 10 30 ADEERN CC(C)COCC#N 19504998 572186832 /nfs/dbraw/zinc/18/68/32/572186832.db2.gz GXCAJCFWDNSWRV-UHFFFAOYSA-N 0 0 113.160 1.183 10 30 ADEERN C#C[C@H](NCC(=O)OC(C)C)C(C)C 300967817 572186937 /nfs/dbraw/zinc/18/69/37/572186937.db2.gz RSWMVRJDKSIKOD-JTQLQIEISA-N 0 0 197.278 1.185 10 30 ADEERN C#C[C@@]1(O)CC[C@H](C)[C@@H](C)C1 83053280 572188888 /nfs/dbraw/zinc/18/88/88/572188888.db2.gz RQGDULZLFUAORN-LPEHRKFASA-N 0 0 152.237 1.807 10 30 ADEERN C/C=C/[C@@H](C#N)CCCO 35874358 572186997 /nfs/dbraw/zinc/18/69/97/572186997.db2.gz GGIJVNVLEUPYTI-BYDTYLDUSA-N 0 0 139.198 1.475 10 30 ADEERN CC#CC[C@H]1CC[C@@H](O)[C@@H]1C 83037072 572187005 /nfs/dbraw/zinc/18/70/05/572187005.db2.gz CGPZQSCJWNYOEX-KXUCPTDWSA-N 0 0 152.237 1.807 10 30 ADEERN C#CC[C@H]1CC[C@H](O)[C@@H]1C 83037238 572187023 /nfs/dbraw/zinc/18/70/23/572187023.db2.gz 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572187208 /nfs/dbraw/zinc/18/72/08/572187208.db2.gz XLLYXDLOWMCXOW-JTQLQIEISA-N 0 0 171.199 1.494 10 30 ADEERN CC[C@H]1CC[C@H](NC(=O)CC#N)[C@@H]1C 83049036 572188404 /nfs/dbraw/zinc/18/84/04/572188404.db2.gz BZENEMFCHNUQNC-UTLUCORTSA-N 0 0 194.278 1.841 10 30 ADEERN C#CC[C@H]1CC[C@H](O)[C@H]1C 83037241 572187462 /nfs/dbraw/zinc/18/74/62/572187462.db2.gz NYBYDKGZXZTKMU-CIUDSAMLSA-N 0 0 138.210 1.417 10 30 ADEERN CCC(=O)/C=C/C(=O)CC 35837127 572187485 /nfs/dbraw/zinc/18/74/85/572187485.db2.gz GDUNUVQVVHHADI-AATRIKPKSA-N 0 0 140.182 1.501 10 30 ADEERN COCCCOCCCC#N 37747276 572187499 /nfs/dbraw/zinc/18/74/99/572187499.db2.gz LHBQHEKQXUGEEA-UHFFFAOYSA-N 0 0 157.213 1.343 10 30 ADEERN CCCC=NNCCOC(C)C 393349096 572187511 /nfs/dbraw/zinc/18/75/11/572187511.db2.gz QBIRMDPJHNQBQZ-UHFFFAOYSA-N 0 0 172.272 1.787 10 30 ADEERN C[C@H](C#N)N[C@H](C)[C@@H]1CCCO1 43514898 572195939 /nfs/dbraw/zinc/19/59/39/572195939.db2.gz CQNJBTSBMZAZAL-HLTSFMKQSA-N 0 0 168.240 1.056 10 30 ADEERN CC(C)C[C@H](C)N[C@@H](C)C#N 43514830 572196078 /nfs/dbraw/zinc/19/60/78/572196078.db2.gz MNSHJHRPQMUVAZ-IUCAKERBSA-N 0 0 154.257 1.923 10 30 ADEERN C[C@H](CC#N)NOCCC1CC1 393348804 572188113 /nfs/dbraw/zinc/18/81/13/572188113.db2.gz LXLZVUTUXGQRAE-MRVPVSSYSA-N 0 0 168.240 1.610 10 30 ADEERN C[C@@H]1C[C@H](C=O)OC(C)(C)O1 35940011 572188117 /nfs/dbraw/zinc/18/81/17/572188117.db2.gz UXJGJNKNFJHFEO-RNFRBKRXSA-N 0 0 158.197 1.115 10 30 ADEERN C[C@H]1CC[C@@H](NCC#N)[C@@H]1C 83044619 572187658 /nfs/dbraw/zinc/18/76/58/572187658.db2.gz YHQMKKYQBJFMBK-DJLDLDEBSA-N 0 0 152.241 1.534 10 30 ADEERN CC(C)(C#N)N1CC[C@](C)(F)C1 261315279 572187662 /nfs/dbraw/zinc/18/76/62/572187662.db2.gz BLICEKCLBUAHSD-VIFPVBQESA-N 0 0 170.231 1.722 10 30 ADEERN CCCON=Cc1ccncn1 393348921 572187684 /nfs/dbraw/zinc/18/76/84/572187684.db2.gz ONRQMUJSETWVSG-UHFFFAOYSA-N 0 0 165.196 1.237 10 30 ADEERN C[C@H](C#N)N1CC[C@](C)(F)C1 261323629 572187709 /nfs/dbraw/zinc/18/77/09/572187709.db2.gz MKYOEEBVRQIWPO-SFYZADRCSA-N 0 0 156.204 1.332 10 30 ADEERN C[C@H](C#N)[C@H](O)c1ccccc1 35923544 572187729 /nfs/dbraw/zinc/18/77/29/572187729.db2.gz VGJTVMOMWIKGSG-SCZZXKLOSA-N 0 0 161.204 1.880 10 30 ADEERN C[C@H]1CC[C@@H](NC(=O)CC#N)[C@@H]1C 83044497 572187984 /nfs/dbraw/zinc/18/79/84/572187984.db2.gz LDPZMAJXUMXIPU-DJLDLDEBSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@H]1CC[C@H](NC(=O)CC#N)[C@@H]1C 83044494 572188009 /nfs/dbraw/zinc/18/80/09/572188009.db2.gz LDPZMAJXUMXIPU-YIZRAAEISA-N 0 0 180.251 1.451 10 30 ADEERN Cc1ccc(C)c(OC/C(N)=N/O)c1 19510719 572188024 /nfs/dbraw/zinc/18/80/24/572188024.db2.gz WKAXMKAGTVEAIE-UHFFFAOYSA-N 0 0 194.234 1.429 10 30 ADEERN C=C[C@H](OCCCCC)C(=O)OC 300968624 572188813 /nfs/dbraw/zinc/18/88/13/572188813.db2.gz GYNBPGSFZGABEU-VIFPVBQESA-N 0 0 186.251 1.921 10 30 ADEERN CCc1cccc(OC/C(N)=N/O)c1 19516101 572188164 /nfs/dbraw/zinc/18/81/64/572188164.db2.gz XQAQNCLWAHWXND-UHFFFAOYSA-N 0 0 194.234 1.374 10 30 ADEERN Cc1cc(C)n(CCCC#N)c(=O)n1 19511952 572188229 /nfs/dbraw/zinc/18/82/29/572188229.db2.gz MGYBHIZOKJHEQI-UHFFFAOYSA-N 0 0 191.234 1.164 10 30 ADEERN C=C[C@H](O)[C@H]1CCO[C@@H]1CC 234089694 572188240 /nfs/dbraw/zinc/18/82/40/572188240.db2.gz PQMPTQZXZXPULU-HRDYMLBCSA-N 0 0 156.225 1.348 10 30 ADEERN CCCC[C@H](O)C1=CCCC1=O 35975648 572188246 /nfs/dbraw/zinc/18/82/46/572188246.db2.gz TXXJPGHGUFFHQD-VIFPVBQESA-N 0 0 168.236 1.827 10 30 ADEERN C[C@H]1C[C@H]1C(=O)N1CCC(=NO)CC1 19518434 572188331 /nfs/dbraw/zinc/18/83/31/572188331.db2.gz AMMBCKXTPPPKDF-IONNQARKSA-N 0 0 196.250 1.095 10 30 ADEERN C=C(C)[C@H](O)[C@H]1CCO[C@@H]1CC 234089377 572188327 /nfs/dbraw/zinc/18/83/27/572188327.db2.gz LRXZHAJDNNUCIC-AEJSXWLSSA-N 0 0 170.252 1.739 10 30 ADEERN CC(C)C[C@@H](C)[C@H](C#N)NCCCO 300969334 572188344 /nfs/dbraw/zinc/18/83/44/572188344.db2.gz RYAAGTWOUGOZMZ-MNOVXSKESA-N 0 0 198.310 1.533 10 30 ADEERN CC(C)C(=O)N1CCC[C@H](C=O)C1 19678500 572188839 /nfs/dbraw/zinc/18/88/39/572188839.db2.gz NVNGAWQBASUGSZ-VIFPVBQESA-N 0 0 183.251 1.080 10 30 ADEERN COCCCOc1ncccc1C#N 37747269 572188415 /nfs/dbraw/zinc/18/84/15/572188415.db2.gz RBTQBARTPRHMNA-UHFFFAOYSA-N 0 0 192.218 1.369 10 30 ADEERN CC(C)(CCC=O)C1OCCO1 35975675 572188476 /nfs/dbraw/zinc/18/84/76/572188476.db2.gz IALZUMFKLRDIIY-UHFFFAOYSA-N 0 0 172.224 1.365 10 30 ADEERN C#C[C@@]1(O)CCC[C@@H](C)[C@H]1C 83053291 572188843 /nfs/dbraw/zinc/18/88/43/572188843.db2.gz UGYCQSDRUUDOGX-OPRDCNLKSA-N 0 0 152.237 1.807 10 30 ADEERN C=C(C)CC[C@@H](O)[C@@](C)(O)CC 234082920 572188607 /nfs/dbraw/zinc/18/86/07/572188607.db2.gz WHZYPJXFKSKTSF-ZJUUUORDSA-N 0 0 172.268 1.865 10 30 ADEERN CN[C@H](C#N)CCSc1ncco1 234402008 572188630 /nfs/dbraw/zinc/18/86/30/572188630.db2.gz OWMUXRJBNFWOAV-ZETCQYMHSA-N 0 0 197.263 1.268 10 30 ADEERN CCc1csc(CC#N)n1 35931799 572188638 /nfs/dbraw/zinc/18/86/38/572188638.db2.gz MNHMMRRFCCNTIB-UHFFFAOYSA-N 0 0 152.222 1.772 10 30 ADEERN C=CC[C@H](C)N[C@H](CC)C(=O)OCC 122199015 572188884 /nfs/dbraw/zinc/18/88/84/572188884.db2.gz QDGPUATWHWPMBH-VHSXEESVSA-N 0 0 199.294 1.882 10 30 ADEERN Cc1ccc(OC[C@@H](N)C#N)c(C)c1 19665879 572188928 /nfs/dbraw/zinc/18/89/28/572188928.db2.gz UDNQNXSPQSLYIM-JTQLQIEISA-N 0 0 190.246 1.533 10 30 ADEERN C=CC[C@@H](C)N[C@H](CC)C(=O)OCC 122199450 572188951 /nfs/dbraw/zinc/18/89/51/572188951.db2.gz QDGPUATWHWPMBH-NXEZZACHSA-N 0 0 199.294 1.882 10 30 ADEERN Cc1cccc(OC[C@@H](N)C#N)c1 19665710 572188961 /nfs/dbraw/zinc/18/89/61/572188961.db2.gz NBUHDTVRZMTQAH-VIFPVBQESA-N 0 0 176.219 1.225 10 30 ADEERN CC(C)OC[C@@]1(C=O)CCOC1 317257252 572188976 /nfs/dbraw/zinc/18/89/76/572188976.db2.gz OCWQRTYOWWYXML-SECBINFHSA-N 0 0 172.224 1.017 10 30 ADEERN C=CC[C@@H](O)[C@@](C)(O)CC 234082823 572188985 /nfs/dbraw/zinc/18/89/85/572188985.db2.gz AAIULIVODQVVKL-SFYZADRCSA-N 0 0 144.214 1.084 10 30 ADEERN C=CC[C@@H](C)N[C@@H](CC)C(=O)OCC 122199216 572189032 /nfs/dbraw/zinc/18/90/32/572189032.db2.gz QDGPUATWHWPMBH-ZJUUUORDSA-N 0 0 199.294 1.882 10 30 ADEERN C#C[C@@H](OC(=O)C1CC1)C1CC1 393350018 572189065 /nfs/dbraw/zinc/18/90/65/572189065.db2.gz URVUMYOHZNQPAI-SECBINFHSA-N 0 0 164.204 1.351 10 30 ADEERN CCCC[C@@H](CC=O)OC 35975581 572189092 /nfs/dbraw/zinc/18/90/92/572189092.db2.gz ZHEQKPSMBUQJTR-QMMMGPOBSA-N 0 0 144.214 1.781 10 30 ADEERN Cc1cccc(C)c1OC[C@H](N)C#N 19665870 572189127 /nfs/dbraw/zinc/18/91/27/572189127.db2.gz GBXZEPJLFZSLDK-SNVBAGLBSA-N 0 0 190.246 1.533 10 30 ADEERN Cc1ccc(OC[C@@H](N)C#N)cc1C 19665896 572189202 /nfs/dbraw/zinc/18/92/02/572189202.db2.gz QOJWOTPMQHEWNF-JTQLQIEISA-N 0 0 190.246 1.533 10 30 ADEERN C#C[C@@H](O)c1cnn(-c2ccccc2)c1 83052823 572189244 /nfs/dbraw/zinc/18/92/44/572189244.db2.gz IAOZTUVTONZTJL-GFCCVEGCSA-N 0 0 198.225 1.539 10 30 ADEERN Cc1cc(C)cc(OC[C@H](N)C#N)c1 19665893 572189349 /nfs/dbraw/zinc/18/93/49/572189349.db2.gz XOOCHXIJMHOLNW-SNVBAGLBSA-N 0 0 190.246 1.533 10 30 ADEERN CCCCOc1ncc(N)cc1C#N 37759382 572189368 /nfs/dbraw/zinc/18/93/68/572189368.db2.gz VZPHWQYVIRSAJW-UHFFFAOYSA-N 0 0 191.234 1.714 10 30 ADEERN Cc1ccc(C)c(OC[C@@H](N)C#N)c1 19665873 572189391 /nfs/dbraw/zinc/18/93/91/572189391.db2.gz IHIDUIIOXFMYIH-JTQLQIEISA-N 0 0 190.246 1.533 10 30 ADEERN C=C[C@@H](OCCCCC)C(=O)OC 300968623 572189407 /nfs/dbraw/zinc/18/94/07/572189407.db2.gz GYNBPGSFZGABEU-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN Cc1cccc(C)c1OC[C@@H](N)C#N 19665867 572189423 /nfs/dbraw/zinc/18/94/23/572189423.db2.gz GBXZEPJLFZSLDK-JTQLQIEISA-N 0 0 190.246 1.533 10 30 ADEERN CC(C)C[C@H](C)[C@H](C#N)NCCCO 300969335 572189444 /nfs/dbraw/zinc/18/94/44/572189444.db2.gz RYAAGTWOUGOZMZ-QWRGUYRKSA-N 0 0 198.310 1.533 10 30 ADEERN C#C[C@@]1(O)CC[C@@H](C)[C@@H](C)C1 83053279 572189452 /nfs/dbraw/zinc/18/94/52/572189452.db2.gz RQGDULZLFUAORN-KXUCPTDWSA-N 0 0 152.237 1.807 10 30 ADEERN C=C[C@@H](C)OC(=O)c1cc[nH]n1 393349832 572189466 /nfs/dbraw/zinc/18/94/66/572189466.db2.gz PHZUPASVEFIZEJ-ZCFIWIBFSA-N 0 0 166.180 1.141 10 30 ADEERN Cc1ccc(-n2cnc(N)n2)c(C#N)c1 235884692 572189570 /nfs/dbraw/zinc/18/95/70/572189570.db2.gz OPOKXFGYEVIKJX-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN O=C[C@H]1CCCN1C(=O)c1ccco1 19678932 572189739 /nfs/dbraw/zinc/18/97/39/572189739.db2.gz GHIPNUCJHYPTAN-MRVPVSSYSA-N 0 0 193.202 1.083 10 30 ADEERN C#C[C@@]1(O)CCC[C@H](C)[C@H]1C 83053294 572189783 /nfs/dbraw/zinc/18/97/83/572189783.db2.gz UGYCQSDRUUDOGX-IVZWLZJFSA-N 0 0 152.237 1.807 10 30 ADEERN CCCC[C@H](CC=O)OC 35975583 572189807 /nfs/dbraw/zinc/18/98/07/572189807.db2.gz ZHEQKPSMBUQJTR-MRVPVSSYSA-N 0 0 144.214 1.781 10 30 ADEERN C=CCOC(=O)CNc1ccccc1 112973176 572190047 /nfs/dbraw/zinc/19/00/47/572190047.db2.gz CRODHKHPFSVSIZ-UHFFFAOYSA-N 0 0 191.230 1.828 10 30 ADEERN C=CC(=O)CC(=C)c1cnco1 35940020 572190087 /nfs/dbraw/zinc/19/00/87/572190087.db2.gz VEZRIYVNYGCYQW-QPJJXVBHSA-N 0 0 163.176 1.833 10 30 ADEERN CCCN1[C@@H](C)CN(C)C[C@H]1CC#N 249861436 572190157 /nfs/dbraw/zinc/19/01/57/572190157.db2.gz AJLPVXDTVLSBBH-WDEREUQCSA-N 0 0 195.310 1.315 10 30 ADEERN C#CC1(O)C[C@@H](C)C[C@@H](C)C1 83053273 572190213 /nfs/dbraw/zinc/19/02/13/572190213.db2.gz JOMYYVFVGFZKPU-ULKQDVFKSA-N 0 0 152.237 1.807 10 30 ADEERN CC[C@H]1CC[C@H](NCC#N)[C@@H]1C 83049258 572190228 /nfs/dbraw/zinc/19/02/28/572190228.db2.gz ATESHSOZXCMYRJ-UTLUCORTSA-N 0 0 166.268 1.924 10 30 ADEERN C#C[C@H](O)c1cnn(-c2ccccc2)c1 83052820 572190234 /nfs/dbraw/zinc/19/02/34/572190234.db2.gz IAOZTUVTONZTJL-LBPRGKRZSA-N 0 0 198.225 1.539 10 30 ADEERN C=CC[C@H](C)N[C@@H](CC)C(=O)OCC 122198828 572190322 /nfs/dbraw/zinc/19/03/22/572190322.db2.gz QDGPUATWHWPMBH-UWVGGRQHSA-N 0 0 199.294 1.882 10 30 ADEERN CC(C)C[C@@H](C)[C@@H](C#N)NCCCO 300969333 572190394 /nfs/dbraw/zinc/19/03/94/572190394.db2.gz RYAAGTWOUGOZMZ-GHMZBOCLSA-N 0 0 198.310 1.533 10 30 ADEERN CC[C@H]1CC[C@@H](NCC#N)[C@@H]1C 83049261 572190428 /nfs/dbraw/zinc/19/04/28/572190428.db2.gz ATESHSOZXCMYRJ-KXUCPTDWSA-N 0 0 166.268 1.924 10 30 ADEERN C=C[C@H](C)ON[C@@H]1CCC[C@@H]1OC 400998410 572190480 /nfs/dbraw/zinc/19/04/80/572190480.db2.gz TYGULOMLEQDAMW-AEJSXWLSSA-N 0 0 185.267 1.650 10 30 ADEERN C#C[C@H](OC(=O)C1CC1)C1CC1 393350019 572190969 /nfs/dbraw/zinc/19/09/69/572190969.db2.gz URVUMYOHZNQPAI-VIFPVBQESA-N 0 0 164.204 1.351 10 30 ADEERN Cc1ccc(OC[C@H](N)C#N)c(C)c1 19665881 572190661 /nfs/dbraw/zinc/19/06/61/572190661.db2.gz UDNQNXSPQSLYIM-SNVBAGLBSA-N 0 0 190.246 1.533 10 30 ADEERN CCCN1[C@H](C)CN(C)C[C@H]1CC#N 249861433 572190689 /nfs/dbraw/zinc/19/06/89/572190689.db2.gz AJLPVXDTVLSBBH-GHMZBOCLSA-N 0 0 195.310 1.315 10 30 ADEERN Cc1cc(C)cc(OC[C@@H](N)C#N)c1 19665890 572190771 /nfs/dbraw/zinc/19/07/71/572190771.db2.gz XOOCHXIJMHOLNW-JTQLQIEISA-N 0 0 190.246 1.533 10 30 ADEERN Cc1ccc(OC[C@@H](N)C#N)cc1 19665716 572190858 /nfs/dbraw/zinc/19/08/58/572190858.db2.gz ZNPIYDBPVWULAY-VIFPVBQESA-N 0 0 176.219 1.225 10 30 ADEERN CC[C@@H](C=O)CO[C@H]1CCCCO1 214291547 572190866 /nfs/dbraw/zinc/19/08/66/572190866.db2.gz OXZIVXVPKIXBQQ-UWVGGRQHSA-N 0 0 186.251 1.755 10 30 ADEERN O=C[C@@H]1CCCN1C(=O)c1ccco1 19678930 572190911 /nfs/dbraw/zinc/19/09/11/572190911.db2.gz GHIPNUCJHYPTAN-QMMMGPOBSA-N 0 0 193.202 1.083 10 30 ADEERN Cc1cccc(OC[C@H](N)C#N)c1 19665713 572191225 /nfs/dbraw/zinc/19/12/25/572191225.db2.gz NBUHDTVRZMTQAH-SECBINFHSA-N 0 0 176.219 1.225 10 30 ADEERN C=CC[NH2+][C@](CC)(C(=O)[O-])C1CC1 83057863 572191377 /nfs/dbraw/zinc/19/13/77/572191377.db2.gz FQFMBHPPOWYLAS-JTQLQIEISA-N 0 0 183.251 1.405 10 30 ADEERN Cc1cccc(OC[C@H](N)C#N)c1C 19665887 572191387 /nfs/dbraw/zinc/19/13/87/572191387.db2.gz VJQKNUTXCNFRGC-SNVBAGLBSA-N 0 0 190.246 1.533 10 30 ADEERN C=C(C)[C@H]([NH2+]C)c1cn(C)cn1 234403444 572191413 /nfs/dbraw/zinc/19/14/13/572191413.db2.gz HCKWJBBCICKZTQ-VIFPVBQESA-N 0 0 165.240 1.257 10 30 ADEERN C#CCN[C@@](C#N)(CC)C1CC1 83057698 572191433 /nfs/dbraw/zinc/19/14/33/572191433.db2.gz UVAMQRJMQXVHOW-SNVBAGLBSA-N 0 0 162.236 1.292 10 30 ADEERN CC[C@@](C#N)(NC1CC1)C1CC1 83057495 572191436 /nfs/dbraw/zinc/19/14/36/572191436.db2.gz GYIJEDJMEDNNRR-JTQLQIEISA-N 0 0 164.252 1.821 10 30 ADEERN CC(C)C(=O)N1CCC(C=O)CC1 19678294 572191484 /nfs/dbraw/zinc/19/14/84/572191484.db2.gz DYGFUQSRGFCBNR-UHFFFAOYSA-N 0 0 183.251 1.080 10 30 ADEERN C=C(Cl)CNCc1cnoc1 687792728 572191504 /nfs/dbraw/zinc/19/15/04/572191504.db2.gz AAUMUSNQEPMRSO-UHFFFAOYSA-N 0 0 172.615 1.517 10 30 ADEERN C=CCN[C@](C#N)(CC)C1CC1 83057697 572191536 /nfs/dbraw/zinc/19/15/36/572191536.db2.gz XWCKVVJITOOHLP-JTQLQIEISA-N 0 0 164.252 1.844 10 30 ADEERN CC[C@](C#N)(NCCCO)C1CC1 83057718 572191559 /nfs/dbraw/zinc/19/15/59/572191559.db2.gz ZHFLFARIXWOLMG-SNVBAGLBSA-N 0 0 182.267 1.041 10 30 ADEERN C=CCN[C@@](C#N)(CC)C1CC1 83057696 572191579 /nfs/dbraw/zinc/19/15/79/572191579.db2.gz XWCKVVJITOOHLP-SNVBAGLBSA-N 0 0 164.252 1.844 10 30 ADEERN C=CCS(=O)(=O)Oc1ccccc1 112973070 572191610 /nfs/dbraw/zinc/19/16/10/572191610.db2.gz DSEIZAMXRAAJDJ-UHFFFAOYSA-N 0 0 198.243 1.581 10 30 ADEERN C#CCN1CCC(=O)[C@H]1[C@H](C)CCC 711929562 572191629 /nfs/dbraw/zinc/19/16/29/572191629.db2.gz URTPFDWJEUKYIW-ZYHUDNBSSA-N 0 0 193.290 1.699 10 30 ADEERN C=C[C@@H]1OCCCCC[C@@H]1O 220960356 572191669 /nfs/dbraw/zinc/19/16/69/572191669.db2.gz SIIPPWFQFGCFSM-IUCAKERBSA-N 0 0 156.225 1.493 10 30 ADEERN C=CCCn1cnc(C(F)F)n1 393349726 572191670 /nfs/dbraw/zinc/19/16/70/572191670.db2.gz SNUZHRGPLNEQNU-UHFFFAOYSA-N 0 0 173.166 1.792 10 30 ADEERN C=C[C@H](C)OC(=O)c1cc[nH]n1 393349830 572191673 /nfs/dbraw/zinc/19/16/73/572191673.db2.gz PHZUPASVEFIZEJ-LURJTMIESA-N 0 0 166.180 1.141 10 30 ADEERN C#CCN[C@H](C)c1nc2ccccc2[nH]1 70184581 572191886 /nfs/dbraw/zinc/19/18/86/572191886.db2.gz RVQRWDNYJZPAKC-SECBINFHSA-N 0 0 199.257 1.847 10 30 ADEERN Cc1ccc(OC[C@H](N)C#N)cc1C 19665899 572191796 /nfs/dbraw/zinc/19/17/96/572191796.db2.gz QOJWOTPMQHEWNF-SNVBAGLBSA-N 0 0 190.246 1.533 10 30 ADEERN C=CC[NH2+][C@@](CC)(C(=O)[O-])C1CC1 83057862 572192106 /nfs/dbraw/zinc/19/21/06/572192106.db2.gz FQFMBHPPOWYLAS-SNVBAGLBSA-N 0 0 183.251 1.405 10 30 ADEERN CC(C)C(=O)N1CCC[C@@H](C=O)C1 19678498 572191888 /nfs/dbraw/zinc/19/18/88/572191888.db2.gz NVNGAWQBASUGSZ-SECBINFHSA-N 0 0 183.251 1.080 10 30 ADEERN C#CCN[C@@H](C)c1nc2ccccc2[nH]1 70184580 572191936 /nfs/dbraw/zinc/19/19/36/572191936.db2.gz RVQRWDNYJZPAKC-VIFPVBQESA-N 0 0 199.257 1.847 10 30 ADEERN CCCN(CC#N)C(=O)CSC 70191187 572192009 /nfs/dbraw/zinc/19/20/09/572192009.db2.gz KXLGMLARJCRARM-UHFFFAOYSA-N 0 0 186.280 1.112 10 30 ADEERN CC[C@@](C#N)(NCCOC)C1CC1 83057704 572192185 /nfs/dbraw/zinc/19/21/85/572192185.db2.gz NDJBHVXBZSDLFP-JTQLQIEISA-N 0 0 182.267 1.305 10 30 ADEERN C=CCN[C@](CC)(C(=O)OC)C1CC1 83057865 572192393 /nfs/dbraw/zinc/19/23/93/572192393.db2.gz UUAMZXBWNOKRFM-NSHDSACASA-N 0 0 197.278 1.494 10 30 ADEERN CC[C@](C#N)(NC1CC1)C1CC1 83057493 572192397 /nfs/dbraw/zinc/19/23/97/572192397.db2.gz GYIJEDJMEDNNRR-SNVBAGLBSA-N 0 0 164.252 1.821 10 30 ADEERN C[C@H](NC/C(N)=N/O)c1cccs1 70202744 572193932 /nfs/dbraw/zinc/19/39/32/572193932.db2.gz IWQCTMISDAWOGE-LURJTMIESA-N 0 0 199.279 1.145 10 30 ADEERN CC[C@@](C#N)(NCCCO)C1CC1 83057719 572192810 /nfs/dbraw/zinc/19/28/10/572192810.db2.gz ZHFLFARIXWOLMG-JTQLQIEISA-N 0 0 182.267 1.041 10 30 ADEERN C=CCN[C@@](CC)(C(=O)OC)C1CC1 83057864 572192927 /nfs/dbraw/zinc/19/29/27/572192927.db2.gz UUAMZXBWNOKRFM-LLVKDONJSA-N 0 0 197.278 1.494 10 30 ADEERN CCCN1C[C@H](C)N(C)C[C@H]1CC#N 249870339 572192991 /nfs/dbraw/zinc/19/29/91/572192991.db2.gz CJMIXRPKIPDLAA-WDEREUQCSA-N 0 0 195.310 1.315 10 30 ADEERN CC(C)CC[C@@H](C)NCC#N 70184693 572192983 /nfs/dbraw/zinc/19/29/83/572192983.db2.gz UXOTWUWELYKOSC-SECBINFHSA-N 0 0 154.257 1.924 10 30 ADEERN C[C@@H](NC/C(N)=N/O)c1ccccc1 70199699 572193950 /nfs/dbraw/zinc/19/39/50/572193950.db2.gz LGHVKIMRCICPLR-MRVPVSSYSA-N 0 0 193.250 1.084 10 30 ADEERN CC[C@](C#N)(NCCOC)C1CC1 83057702 572193260 /nfs/dbraw/zinc/19/32/60/572193260.db2.gz NDJBHVXBZSDLFP-SNVBAGLBSA-N 0 0 182.267 1.305 10 30 ADEERN C=C[C@H]1OCCCCC[C@H]1O 220960231 572193290 /nfs/dbraw/zinc/19/32/90/572193290.db2.gz SIIPPWFQFGCFSM-RKDXNWHRSA-N 0 0 156.225 1.493 10 30 ADEERN C=C(C)CONCCCOC 401001667 572193319 /nfs/dbraw/zinc/19/33/19/572193319.db2.gz VXRICIGJLSXFJG-UHFFFAOYSA-N 0 0 159.229 1.120 10 30 ADEERN C=C(C)CONCc1sccc1N 401006334 572193359 /nfs/dbraw/zinc/19/33/59/572193359.db2.gz YTSSBULLIFSRJT-UHFFFAOYSA-N 0 0 198.291 1.928 10 30 ADEERN CC[C@@H](N[C@H](C)C#N)C(C)C 43515415 572193513 /nfs/dbraw/zinc/19/35/13/572193513.db2.gz MQQUELDDVKUHPK-RKDXNWHRSA-N 0 0 154.257 1.923 10 30 ADEERN CCC(CC)N[C@@H](C)C#N 43514005 572193961 /nfs/dbraw/zinc/19/39/61/572193961.db2.gz MJMLMGXQDYDTSQ-ZETCQYMHSA-N 0 0 140.230 1.677 10 30 ADEERN C=CCOC(=O)NC1CCC(O)CC1 70199620 572193609 /nfs/dbraw/zinc/19/36/09/572193609.db2.gz AOBPUXQRQBUHRM-UHFFFAOYSA-N 0 0 199.250 1.202 10 30 ADEERN Cc1ccc(O[C@H](C)/C(N)=N/O)cc1 43516598 572193618 /nfs/dbraw/zinc/19/36/18/572193618.db2.gz NJIJNCIWFYXHNA-MRVPVSSYSA-N 0 0 194.234 1.509 10 30 ADEERN CC(C)c1nccn1[C@@H](C)/C(N)=N/O 43516414 572193675 /nfs/dbraw/zinc/19/36/75/572193675.db2.gz IDECLNZNUOYZAM-ZETCQYMHSA-N 0 0 196.254 1.314 10 30 ADEERN C[C@@H](Oc1ccccc1F)/C(N)=N/O 43516452 572193886 /nfs/dbraw/zinc/19/38/86/572193886.db2.gz GFFLHTUGLXLYJK-ZCFIWIBFSA-N 0 0 198.197 1.339 10 30 ADEERN C[C@H](C#N)NCCOc1ccccc1 43515582 572193892 /nfs/dbraw/zinc/19/38/92/572193892.db2.gz YNIRNQHJOWOUAL-SNVBAGLBSA-N 0 0 190.246 1.567 10 30 ADEERN CC[C@H](N[C@H](C)C#N)C(C)C 43515414 572193899 /nfs/dbraw/zinc/19/38/99/572193899.db2.gz MQQUELDDVKUHPK-BDAKNGLRSA-N 0 0 154.257 1.923 10 30 ADEERN CC[C@H](C)S[C@@H](C)/C(N)=N/O 43517206 572193980 /nfs/dbraw/zinc/19/39/80/572193980.db2.gz UGYFQHCIHWPNJH-WDSKDSINSA-N 0 0 176.285 1.653 10 30 ADEERN CCCN[C@H](C#N)c1c(C)n[nH]c1C 83116898 572193984 /nfs/dbraw/zinc/19/39/84/572193984.db2.gz JMIYRKVWYJWNLZ-SECBINFHSA-N 0 0 192.266 1.591 10 30 ADEERN C[C@H](C#N)NC[C@H]1CCCCO1 43515576 572194052 /nfs/dbraw/zinc/19/40/52/572194052.db2.gz BXFYGRZWCGLLDO-RKDXNWHRSA-N 0 0 168.240 1.057 10 30 ADEERN CCCN1C[C@@H](C)N(C)C[C@H]1CC#N 249870336 572194057 /nfs/dbraw/zinc/19/40/57/572194057.db2.gz CJMIXRPKIPDLAA-GHMZBOCLSA-N 0 0 195.310 1.315 10 30 ADEERN CC(C)c1nccn1[C@H](C)/C(N)=N/O 43516415 572194091 /nfs/dbraw/zinc/19/40/91/572194091.db2.gz IDECLNZNUOYZAM-SSDOTTSWSA-N 0 0 196.254 1.314 10 30 ADEERN Cc1nn([C@@H](C)/C(N)=N/O)c(C)c1C 43516428 572194095 /nfs/dbraw/zinc/19/40/95/572194095.db2.gz WCTBUEGZRVVBOK-QMMMGPOBSA-N 0 0 196.254 1.116 10 30 ADEERN CC(C)C[C@@H](C)N[C@H](C)C#N 43514831 572194118 /nfs/dbraw/zinc/19/41/18/572194118.db2.gz MNSHJHRPQMUVAZ-RKDXNWHRSA-N 0 0 154.257 1.923 10 30 ADEERN C[C@H](C#N)NCc1cccc(F)c1 43514752 572194125 /nfs/dbraw/zinc/19/41/25/572194125.db2.gz SMIIYTAAWSOAHB-MRVPVSSYSA-N 0 0 178.210 1.827 10 30 ADEERN COc1ccc(O)cc1CC=O 114416642 572194148 /nfs/dbraw/zinc/19/41/48/572194148.db2.gz JPKITQOASJQVQN-UHFFFAOYSA-N 0 0 166.176 1.142 10 30 ADEERN CCCN[C@@H](C#N)c1c(C)n[nH]c1C 83116897 572194624 /nfs/dbraw/zinc/19/46/24/572194624.db2.gz JMIYRKVWYJWNLZ-VIFPVBQESA-N 0 0 192.266 1.591 10 30 ADEERN C[C@H](C#N)Oc1ccc(C#N)cc1N 43513260 572194634 /nfs/dbraw/zinc/19/46/34/572194634.db2.gz NQXAZCJPICWJKZ-SSDOTTSWSA-N 0 0 187.202 1.431 10 30 ADEERN C[C@H](C#N)N1CCCC[C@@H]1CCO 43521870 572194493 /nfs/dbraw/zinc/19/44/93/572194493.db2.gz CNTKIWCZUIENIP-NXEZZACHSA-N 0 0 182.267 1.135 10 30 ADEERN CCC1(CC)OC[C@@H](CC#N)O1 19726923 572194540 /nfs/dbraw/zinc/19/45/40/572194540.db2.gz QHVXBSFHSMYURV-MRVPVSSYSA-N 0 0 169.224 1.832 10 30 ADEERN CONC[C@@H](C#N)c1ccccc1 83099478 572194587 /nfs/dbraw/zinc/19/45/87/572194587.db2.gz PRXPMYVQXKNQAA-SNVBAGLBSA-N 0 0 176.219 1.445 10 30 ADEERN C[C@@H](Oc1ccc(F)cc1)/C(N)=N/O 43516490 572194595 /nfs/dbraw/zinc/19/45/95/572194595.db2.gz WXUWTJWLPOCVQH-ZCFIWIBFSA-N 0 0 198.197 1.339 10 30 ADEERN C[C@H](C#N)NCc1cccc(C#N)c1 43515032 572194608 /nfs/dbraw/zinc/19/46/08/572194608.db2.gz NQRCBADWXQSDLQ-SECBINFHSA-N 0 0 185.230 1.560 10 30 ADEERN C[C@H](C#N)Oc1ccc(N)cc1C#N 43513256 572194651 /nfs/dbraw/zinc/19/46/51/572194651.db2.gz ZLOOHIVZXXOMCE-SSDOTTSWSA-N 0 0 187.202 1.431 10 30 ADEERN CC(=O)C(=O)c1ccccc1 112990780 572194714 /nfs/dbraw/zinc/19/47/14/572194714.db2.gz QPBKZAUXBSYQHM-UHFFFAOYSA-N 0 0 148.161 1.941 10 30 ADEERN CCONC[C@@H](C#N)c1ccccc1 83116212 572194719 /nfs/dbraw/zinc/19/47/19/572194719.db2.gz GRLARWMUJICBAB-LLVKDONJSA-N 0 0 190.246 1.835 10 30 ADEERN CC[C@H](N[C@@H](C)C#N)C(C)C 43515412 572194722 /nfs/dbraw/zinc/19/47/22/572194722.db2.gz MQQUELDDVKUHPK-IUCAKERBSA-N 0 0 154.257 1.923 10 30 ADEERN C[C@@H](Sc1ccccc1)/C(N)=N/O 43517038 572194738 /nfs/dbraw/zinc/19/47/38/572194738.db2.gz JGIAOMLTPAEPEJ-SSDOTTSWSA-N 0 0 196.275 1.914 10 30 ADEERN C=CCN[C@H](C#N)c1c(C)n[nH]c1C 83116937 572194797 /nfs/dbraw/zinc/19/47/97/572194797.db2.gz MDMODEMNOVAXIW-SECBINFHSA-N 0 0 190.250 1.367 10 30 ADEERN CC(C)CS[C@H](C)/C(N)=N/O 43517254 572194861 /nfs/dbraw/zinc/19/48/61/572194861.db2.gz FIPYQXNNIFAPPV-ZCFIWIBFSA-N 0 0 176.285 1.511 10 30 ADEERN CON[C@H](CC#N)c1ccccc1 83099529 572194864 /nfs/dbraw/zinc/19/48/64/572194864.db2.gz KQWAHADGKSDVLG-SNVBAGLBSA-N 0 0 176.219 1.792 10 30 ADEERN C[C@@]1(c2ccc3c(c2)OCO3)CO1 36156329 572194940 /nfs/dbraw/zinc/19/49/40/572194940.db2.gz YDQCQWFDQYMGFX-JTQLQIEISA-N 0 0 178.187 1.661 10 30 ADEERN C[C@@H](NC/C(N)=N/O)c1cccs1 70202746 572194944 /nfs/dbraw/zinc/19/49/44/572194944.db2.gz IWQCTMISDAWOGE-ZCFIWIBFSA-N 0 0 199.279 1.145 10 30 ADEERN C[C@@H](OCc1ccccc1)/C(N)=N/O 43516555 572194977 /nfs/dbraw/zinc/19/49/77/572194977.db2.gz YSNJLEMZHQJKOH-MRVPVSSYSA-N 0 0 194.234 1.338 10 30 ADEERN C[C@H](Sc1ccccn1)/C(N)=N/O 43517113 572195000 /nfs/dbraw/zinc/19/50/00/572195000.db2.gz LDJXTZKTEDMFND-LURJTMIESA-N 0 0 197.263 1.309 10 30 ADEERN CCC(CC)N[C@H](C)C#N 43514006 572195014 /nfs/dbraw/zinc/19/50/14/572195014.db2.gz MJMLMGXQDYDTSQ-SSDOTTSWSA-N 0 0 140.230 1.677 10 30 ADEERN C[C@@H](Oc1cccc(F)c1)/C(N)=N/O 43516505 572195120 /nfs/dbraw/zinc/19/51/20/572195120.db2.gz IBNNRRXCXKNTBN-ZCFIWIBFSA-N 0 0 198.197 1.339 10 30 ADEERN Cc1cccc(O[C@@H](C)/C(N)=N/O)c1 43516481 572195061 /nfs/dbraw/zinc/19/50/61/572195061.db2.gz JJZKFYZSJKRNIZ-QMMMGPOBSA-N 0 0 194.234 1.509 10 30 ADEERN C[C@H](C#N)NC[C@@H]1CCCCO1 43515574 572195135 /nfs/dbraw/zinc/19/51/35/572195135.db2.gz BXFYGRZWCGLLDO-BDAKNGLRSA-N 0 0 168.240 1.057 10 30 ADEERN CCONC[C@H](C#N)c1ccccc1 83116213 572195137 /nfs/dbraw/zinc/19/51/37/572195137.db2.gz GRLARWMUJICBAB-NSHDSACASA-N 0 0 190.246 1.835 10 30 ADEERN CONC[C@H](C#N)c1ccccc1 83099479 572195182 /nfs/dbraw/zinc/19/51/82/572195182.db2.gz PRXPMYVQXKNQAA-JTQLQIEISA-N 0 0 176.219 1.445 10 30 ADEERN CC#CC[C@H](O)[C@H]1CCO[C@@H]1CC 234089758 572195153 /nfs/dbraw/zinc/19/51/53/572195153.db2.gz DPSDBYNTTAVONB-OUAUKWLOSA-N 0 0 182.263 1.576 10 30 ADEERN C[C@@H](CCC=O)CC1OCCO1 207334838 572195166 /nfs/dbraw/zinc/19/51/66/572195166.db2.gz CXRJHNILSHEUHS-QMMMGPOBSA-N 0 0 172.224 1.365 10 30 ADEERN CC(C)C[C@@H](C)N[C@@H](C)C#N 43514829 572195493 /nfs/dbraw/zinc/19/54/93/572195493.db2.gz MNSHJHRPQMUVAZ-BDAKNGLRSA-N 0 0 154.257 1.923 10 30 ADEERN C[C@]1(c2ccc3c(c2)OCO3)CO1 36156327 572195546 /nfs/dbraw/zinc/19/55/46/572195546.db2.gz YDQCQWFDQYMGFX-SNVBAGLBSA-N 0 0 178.187 1.661 10 30 ADEERN C[C@H](OCc1ccccc1)/C(N)=N/O 43516554 572195656 /nfs/dbraw/zinc/19/56/56/572195656.db2.gz YSNJLEMZHQJKOH-QMMMGPOBSA-N 0 0 194.234 1.338 10 30 ADEERN CC(C)C[C@H](C)N[C@H](C)C#N 43514832 572195659 /nfs/dbraw/zinc/19/56/59/572195659.db2.gz MNSHJHRPQMUVAZ-DTWKUNHWSA-N 0 0 154.257 1.923 10 30 ADEERN COC(=O)[C@H](C)C[C@@H](C)CC=O 214282525 572195676 /nfs/dbraw/zinc/19/56/76/572195676.db2.gz ZOCROZHYEKCMNQ-JGVFFNPUSA-N 0 0 172.224 1.411 10 30 ADEERN C=CCN[C@@H](C#N)c1c(C)n[nH]c1C 83116938 572195698 /nfs/dbraw/zinc/19/56/98/572195698.db2.gz MDMODEMNOVAXIW-VIFPVBQESA-N 0 0 190.250 1.367 10 30 ADEERN CCS[C@@H](CC)/C(N)=N/O 43542166 572196370 /nfs/dbraw/zinc/19/63/70/572196370.db2.gz ZMBZBOUSQQMXRE-YFKPBYRVSA-N 0 0 162.258 1.265 10 30 ADEERN C[C@H](Sc1ccccc1)/C(N)=N/O 43517036 572195858 /nfs/dbraw/zinc/19/58/58/572195858.db2.gz JGIAOMLTPAEPEJ-ZETCQYMHSA-N 0 0 196.275 1.914 10 30 ADEERN CCCCC[C@H](O)[C@@H]1O[C@@H]1C 112999981 572196014 /nfs/dbraw/zinc/19/60/14/572196014.db2.gz NQSSYNHTAYVQIR-HRDYMLBCSA-N 0 0 158.241 1.715 10 30 ADEERN CC[C@H](C)S[C@H](C)/C(N)=N/O 43517212 572196018 /nfs/dbraw/zinc/19/60/18/572196018.db2.gz UGYFQHCIHWPNJH-NTSWFWBYSA-N 0 0 176.285 1.653 10 30 ADEERN C[C@H](N[C@H](C)C#N)[C@@H]1CCCO1 43514896 572196029 /nfs/dbraw/zinc/19/60/29/572196029.db2.gz CQNJBTSBMZAZAL-VGMNWLOBSA-N 0 0 168.240 1.056 10 30 ADEERN Cc1cccc(O[C@H](C)/C(N)=N/O)c1 43516482 572196047 /nfs/dbraw/zinc/19/60/47/572196047.db2.gz JJZKFYZSJKRNIZ-MRVPVSSYSA-N 0 0 194.234 1.509 10 30 ADEERN CC[C@@H](C)S[C@@H](C)/C(N)=N/O 43517203 572196066 /nfs/dbraw/zinc/19/60/66/572196066.db2.gz UGYFQHCIHWPNJH-RITPCOANSA-N 0 0 176.285 1.653 10 30 ADEERN CC(C)CCO[C@H](C)C#N 43522532 572196717 /nfs/dbraw/zinc/19/67/17/572196717.db2.gz HSXWGAUQFRNMMC-MRVPVSSYSA-N 0 0 141.214 1.961 10 30 ADEERN CON[C@@H](CC#N)c1ccccc1 83099528 572196170 /nfs/dbraw/zinc/19/61/70/572196170.db2.gz KQWAHADGKSDVLG-JTQLQIEISA-N 0 0 176.219 1.792 10 30 ADEERN C[C@H](C=O)c1ccc2c(c1)OCO2 36156325 572196277 /nfs/dbraw/zinc/19/62/77/572196277.db2.gz BDZRBKJYISTLQO-SSDOTTSWSA-N 0 0 178.187 1.718 10 30 ADEERN C#C[C@@H](NC(=O)CCS)C(C)C 300971901 572197168 /nfs/dbraw/zinc/19/71/68/572197168.db2.gz SFQRRCHSDUIPAW-MRVPVSSYSA-N 0 0 185.292 1.080 10 30 ADEERN CCCCO[C@@H](C)C#N 43522702 572196481 /nfs/dbraw/zinc/19/64/81/572196481.db2.gz CKBRCGMEHIWIQM-ZETCQYMHSA-N 0 0 127.187 1.715 10 30 ADEERN CC[C@@H](C#N)N[C@@H](C)C1CC1 43540020 572196728 /nfs/dbraw/zinc/19/67/28/572196728.db2.gz GOWMNQAHBLMGPL-CBAPKCEASA-N 0 0 152.241 1.677 10 30 ADEERN CC[C@@H](C)CN(C)[C@@H](C)C#N 43521926 572196599 /nfs/dbraw/zinc/19/65/99/572196599.db2.gz UIASTAUGYIPHJM-BDAKNGLRSA-N 0 0 154.257 1.876 10 30 ADEERN N#CCc1c(O)ccc2c1OCCO2 214619124 572196634 /nfs/dbraw/zinc/19/66/34/572196634.db2.gz XFDBUVOBTSSOSA-UHFFFAOYSA-N 0 0 191.186 1.229 10 30 ADEERN Cc1nn([C@@H](C)C#N)c(C)c1C 43522476 572196639 /nfs/dbraw/zinc/19/66/39/572196639.db2.gz YMFOYNBLTGNVTA-LURJTMIESA-N 0 0 163.224 1.893 10 30 ADEERN N#CCN1CCC12CCC2 687712253 572196685 /nfs/dbraw/zinc/19/66/85/572196685.db2.gz HMZFAUFQIJWAFZ-UHFFFAOYSA-N 0 0 136.198 1.138 10 30 ADEERN N#CCc1cc2c(cc1O)OCCO2 214619198 572196698 /nfs/dbraw/zinc/19/66/98/572196698.db2.gz JVBGHLAZNBRFKO-UHFFFAOYSA-N 0 0 191.186 1.229 10 30 ADEERN CC[C@H](C#N)Oc1ccc(N)cc1 43538499 572196699 /nfs/dbraw/zinc/19/66/99/572196699.db2.gz ZBTFBAKWWXXNCF-SECBINFHSA-N 0 0 176.219 1.950 10 30 ADEERN CC[C@H](C#N)Oc1cccnc1N 43538521 572196788 /nfs/dbraw/zinc/19/67/88/572196788.db2.gz BWHWSBUBHSJBCU-SSDOTTSWSA-N 0 0 177.207 1.345 10 30 ADEERN CCS[C@H](CC)/C(N)=N/O 43542167 572196805 /nfs/dbraw/zinc/19/68/05/572196805.db2.gz ZMBZBOUSQQMXRE-RXMQYKEDSA-N 0 0 162.258 1.265 10 30 ADEERN C#C[C@H](NC(=O)CCS)C(C)C 300971902 572196930 /nfs/dbraw/zinc/19/69/30/572196930.db2.gz SFQRRCHSDUIPAW-QMMMGPOBSA-N 0 0 185.292 1.080 10 30 ADEERN CC1(C)CCC1=NO[C@@H]1CCOC1 379345593 572196944 /nfs/dbraw/zinc/19/69/44/572196944.db2.gz TZSHDFVNBXVGQR-MRVPVSSYSA-N 0 0 183.251 1.968 10 30 ADEERN CCCC[C@@H]1O[C@H]1[C@@H](O)CC 112999372 572196971 /nfs/dbraw/zinc/19/69/71/572196971.db2.gz BZADYDLOMLIZBX-CIUDSAMLSA-N 0 0 158.241 1.715 10 30 ADEERN C[C@@H](C#N)OC[C@@H]1CCCCO1 43522557 572196978 /nfs/dbraw/zinc/19/69/78/572196978.db2.gz HWRHLRZQXBGWFT-IUCAKERBSA-N 0 0 169.224 1.484 10 30 ADEERN CC(C)CCO[C@@H](C)C#N 43522529 572196984 /nfs/dbraw/zinc/19/69/84/572196984.db2.gz HSXWGAUQFRNMMC-QMMMGPOBSA-N 0 0 141.214 1.961 10 30 ADEERN C[C@H](C#N)N1CCO[C@H]2CCC[C@@H]21 43522429 572196997 /nfs/dbraw/zinc/19/69/97/572196997.db2.gz JYISRKGPGHBGQF-UTLUCORTSA-N 0 0 180.251 1.152 10 30 ADEERN CC[C@@H](C#N)N[C@H](C)C1CC1 43540022 572197024 /nfs/dbraw/zinc/19/70/24/572197024.db2.gz GOWMNQAHBLMGPL-APPZFPTMSA-N 0 0 152.241 1.677 10 30 ADEERN C[C@@H](C#N)N1C[C@@H](C)OC[C@H]1C 43521943 572197062 /nfs/dbraw/zinc/19/70/62/572197062.db2.gz QNQMEWVCWSMPMJ-DJLDLDEBSA-N 0 0 168.240 1.008 10 30 ADEERN CC[C@H](C#N)NC1CCOCC1 43540183 572197074 /nfs/dbraw/zinc/19/70/74/572197074.db2.gz SQPFQPXPURZDJQ-MRVPVSSYSA-N 0 0 168.240 1.057 10 30 ADEERN CC[C@H](C)CN(C)[C@@H](C)C#N 43521929 572197096 /nfs/dbraw/zinc/19/70/96/572197096.db2.gz UIASTAUGYIPHJM-IUCAKERBSA-N 0 0 154.257 1.876 10 30 ADEERN C[C@H](C#N)OCc1ccco1 43522505 572197121 /nfs/dbraw/zinc/19/71/21/572197121.db2.gz UHZDERMACCPHMG-SSDOTTSWSA-N 0 0 151.165 1.708 10 30 ADEERN CC[C@@H]1CO[C@H](C)CN1[C@@H](C)C#N 43522099 572197125 /nfs/dbraw/zinc/19/71/25/572197125.db2.gz WVMDPHOQNJLVSD-IVZWLZJFSA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@@H](C#N)N(C)C(C)C 43556089 572197162 /nfs/dbraw/zinc/19/71/62/572197162.db2.gz IWEDOCHFCTWJSK-QMMMGPOBSA-N 0 0 140.230 1.629 10 30 ADEERN CC[C@@H]1CO[C@@H](C)CN1[C@@H](C)C#N 43522102 572197711 /nfs/dbraw/zinc/19/77/11/572197711.db2.gz WVMDPHOQNJLVSD-LPEHRKFASA-N 0 0 182.267 1.398 10 30 ADEERN COCC#C/C=C/Cl 221372040 572197388 /nfs/dbraw/zinc/19/73/88/572197388.db2.gz NQCSDEOTIFWNNH-HWKANZROSA-N 0 0 130.574 1.389 10 30 ADEERN C=CCCCOc1ncncc1CO 300974143 572197366 /nfs/dbraw/zinc/19/73/66/572197366.db2.gz XMDBXYFHEHAGMH-UHFFFAOYSA-N 0 0 194.234 1.314 10 30 ADEERN C[C@H](C#N)CN1CCOC(C)(C)C1 36232498 572197687 /nfs/dbraw/zinc/19/76/87/572197687.db2.gz ZBUSININZPLBLB-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN CCCCN[C@H](C#N)CC 43539166 572197694 /nfs/dbraw/zinc/19/76/94/572197694.db2.gz YCUXVAMULDVQLM-QMMMGPOBSA-N 0 0 140.230 1.678 10 30 ADEERN CCCCN[C@@H](C#N)CC 43539167 572197703 /nfs/dbraw/zinc/19/77/03/572197703.db2.gz YCUXVAMULDVQLM-MRVPVSSYSA-N 0 0 140.230 1.678 10 30 ADEERN C[C@@H](C#N)OCC1CC1 43522586 572197511 /nfs/dbraw/zinc/19/75/11/572197511.db2.gz KEZVROPOFXJXQM-LURJTMIESA-N 0 0 125.171 1.325 10 30 ADEERN Cc1nn([C@H](C)C#N)c(C)c1C 43522479 572197518 /nfs/dbraw/zinc/19/75/18/572197518.db2.gz YMFOYNBLTGNVTA-ZCFIWIBFSA-N 0 0 163.224 1.893 10 30 ADEERN CCCC[C@@H]1O[C@@H]1[C@@H](O)CC 112999369 572197556 /nfs/dbraw/zinc/19/75/56/572197556.db2.gz BZADYDLOMLIZBX-XHNCKOQMSA-N 0 0 158.241 1.715 10 30 ADEERN CC[C@H](C#N)N1CCSCC1 43556169 572197617 /nfs/dbraw/zinc/19/76/17/572197617.db2.gz JEEKSIGDCRWJEJ-MRVPVSSYSA-N 0 0 170.281 1.337 10 30 ADEERN CC[C@@H](C#N)Oc1cccnc1N 43538520 572197669 /nfs/dbraw/zinc/19/76/69/572197669.db2.gz BWHWSBUBHSJBCU-ZETCQYMHSA-N 0 0 177.207 1.345 10 30 ADEERN Cc1nc2ccc(F)cn2c1CC#N 36244456 572197743 /nfs/dbraw/zinc/19/77/43/572197743.db2.gz JEXXEQXHFAHKBO-UHFFFAOYSA-N 0 0 189.193 1.848 10 30 ADEERN CCCC[C@H]1O[C@@H]1[C@@H](O)CC 112999371 572197760 /nfs/dbraw/zinc/19/77/60/572197760.db2.gz BZADYDLOMLIZBX-DJLDLDEBSA-N 0 0 158.241 1.715 10 30 ADEERN C[C@H](C#N)OCC1CC1 43522589 572197761 /nfs/dbraw/zinc/19/77/61/572197761.db2.gz KEZVROPOFXJXQM-ZCFIWIBFSA-N 0 0 125.171 1.325 10 30 ADEERN CC[C@H](C#N)N(C)C(C)C 43556091 572197766 /nfs/dbraw/zinc/19/77/66/572197766.db2.gz IWEDOCHFCTWJSK-MRVPVSSYSA-N 0 0 140.230 1.629 10 30 ADEERN CC[C@@H](C#N)N(CC)C1CC1 43556227 572197802 /nfs/dbraw/zinc/19/78/02/572197802.db2.gz KTNZRNRVAVYHEW-QMMMGPOBSA-N 0 0 152.241 1.773 10 30 ADEERN C[C@H](C#N)Sc1cnn(C)c1 43522826 572197814 /nfs/dbraw/zinc/19/78/14/572197814.db2.gz WXNSHQVMIFBVKQ-ZCFIWIBFSA-N 0 0 167.237 1.424 10 30 ADEERN CC[C@@H](C#N)NCC1CCC1 43539778 572197837 /nfs/dbraw/zinc/19/78/37/572197837.db2.gz DMTNGPADNCCFBU-VIFPVBQESA-N 0 0 152.241 1.678 10 30 ADEERN Cc1nc2ccc(N)cn2c1CC#N 36221869 572197885 /nfs/dbraw/zinc/19/78/85/572197885.db2.gz BMHYHWOYIJWXQB-UHFFFAOYSA-N 0 0 186.218 1.291 10 30 ADEERN C[C@@]1(c2ccc3c(c2)OCCO3)CO1 19729146 572197932 /nfs/dbraw/zinc/19/79/32/572197932.db2.gz PWWRFJINRFIURP-NSHDSACASA-N 0 0 192.214 1.703 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)C1CC1 43540021 572197939 /nfs/dbraw/zinc/19/79/39/572197939.db2.gz GOWMNQAHBLMGPL-IONNQARKSA-N 0 0 152.241 1.677 10 30 ADEERN CCCCC[C@H](O)[C@H]1O[C@@H]1C 112999984 572197948 /nfs/dbraw/zinc/19/79/48/572197948.db2.gz NQSSYNHTAYVQIR-VGMNWLOBSA-N 0 0 158.241 1.715 10 30 ADEERN CC[C@@H](C#N)N1CCSCC1 43556167 572197959 /nfs/dbraw/zinc/19/79/59/572197959.db2.gz JEEKSIGDCRWJEJ-QMMMGPOBSA-N 0 0 170.281 1.337 10 30 ADEERN C=CCCO[C@H](C)C#N 43522680 572197964 /nfs/dbraw/zinc/19/79/64/572197964.db2.gz NODAYRNPZIGWQP-SSDOTTSWSA-N 0 0 125.171 1.491 10 30 ADEERN C[C@]1(c2cccs2)CO1 19729119 572197969 /nfs/dbraw/zinc/19/79/69/572197969.db2.gz XSAFDFIJRZDLEZ-SSDOTTSWSA-N 0 0 140.207 1.994 10 30 ADEERN CC(C)N(CC#N)Cc1cnn(C)c1 70211932 572197970 /nfs/dbraw/zinc/19/79/70/572197970.db2.gz KFLHABDTVSUJEP-UHFFFAOYSA-N 0 0 192.266 1.154 10 30 ADEERN CC[C@@H](SC(C)C)/C(N)=N/O 43542274 572197989 /nfs/dbraw/zinc/19/79/89/572197989.db2.gz USDZMABLUJBCAV-ZCFIWIBFSA-N 0 0 176.285 1.653 10 30 ADEERN CC[C@@H](C#N)NC1CCOCC1 43540182 572197992 /nfs/dbraw/zinc/19/79/92/572197992.db2.gz SQPFQPXPURZDJQ-QMMMGPOBSA-N 0 0 168.240 1.057 10 30 ADEERN CC(C)[C@H](C)N(C)[C@@H](C)C#N 43521967 572197999 /nfs/dbraw/zinc/19/79/99/572197999.db2.gz BDRVXQIJOCGWNC-IUCAKERBSA-N 0 0 154.257 1.875 10 30 ADEERN C[C@H](C#N)N(C)CC(F)(F)F 43522010 572198014 /nfs/dbraw/zinc/19/80/14/572198014.db2.gz PRBCIWNXUYDVLX-RXMQYKEDSA-N 0 0 166.146 1.393 10 30 ADEERN CC[C@H](SC(C)C)/C(N)=N/O 43542273 572198045 /nfs/dbraw/zinc/19/80/45/572198045.db2.gz USDZMABLUJBCAV-LURJTMIESA-N 0 0 176.285 1.653 10 30 ADEERN C[C@H](C#N)N(C)[C@@H]1CCSC1 43521934 572198064 /nfs/dbraw/zinc/19/80/64/572198064.db2.gz QAQLHVVBBUHQNM-HTQZYQBOSA-N 0 0 170.281 1.336 10 30 ADEERN C[C@]1(c2ccc3c(c2)OCCO3)CO1 19729147 572198081 /nfs/dbraw/zinc/19/80/81/572198081.db2.gz PWWRFJINRFIURP-LLVKDONJSA-N 0 0 192.214 1.703 10 30 ADEERN Cc1cnn([C@@H](C)C#N)c1 43522461 572198176 /nfs/dbraw/zinc/19/81/76/572198176.db2.gz BAWOFEQUTCQGFY-ZETCQYMHSA-N 0 0 135.170 1.276 10 30 ADEERN C[C@@H](C#N)Sc1cnn(C)c1 43522822 572198188 /nfs/dbraw/zinc/19/81/88/572198188.db2.gz WXNSHQVMIFBVKQ-LURJTMIESA-N 0 0 167.237 1.424 10 30 ADEERN CC1(C)CC(=NN)c2ccoc2C1 379344751 572198194 /nfs/dbraw/zinc/19/81/94/572198194.db2.gz RHHYYFOJFYYHNV-UHFFFAOYSA-N 0 0 178.235 1.915 10 30 ADEERN CCCCS(=O)(=O)[C@@H](C)C#N 43522978 572198199 /nfs/dbraw/zinc/19/81/99/572198199.db2.gz FTTZEQFKFRZWKB-ZETCQYMHSA-N 0 0 175.253 1.113 10 30 ADEERN CN(C)c1ccc([C@@H]2CO2)cc1 19730650 572198270 /nfs/dbraw/zinc/19/82/70/572198270.db2.gz HVZIGEFHEJOLNC-JTQLQIEISA-N 0 0 163.220 1.824 10 30 ADEERN C#CC(C)(C)NCc1cnoc1 69681034 572198320 /nfs/dbraw/zinc/19/83/20/572198320.db2.gz JXRKLUNQBIFGJL-UHFFFAOYSA-N 0 0 164.208 1.176 10 30 ADEERN CC(=O)SC[C@H](C)C=O 78205545 572198340 /nfs/dbraw/zinc/19/83/40/572198340.db2.gz TWDBNAFUCJWZRB-RXMQYKEDSA-N 0 0 146.211 1.101 10 30 ADEERN CC1(C)CCC1=NO[C@H]1CCOC1 379345594 572198341 /nfs/dbraw/zinc/19/83/41/572198341.db2.gz TZSHDFVNBXVGQR-QMMMGPOBSA-N 0 0 183.251 1.968 10 30 ADEERN CN(C)c1ccc([C@H]2CO2)cc1 19730651 572198350 /nfs/dbraw/zinc/19/83/50/572198350.db2.gz HVZIGEFHEJOLNC-SNVBAGLBSA-N 0 0 163.220 1.824 10 30 ADEERN C[C@H](C#N)N(C)Cc1ccncc1 43521960 572198354 /nfs/dbraw/zinc/19/83/54/572198354.db2.gz XVTVVXFOKJUNEG-SECBINFHSA-N 0 0 175.235 1.425 10 30 ADEERN CC[C@H](C#N)N(CC)C1CC1 43556229 572198365 /nfs/dbraw/zinc/19/83/65/572198365.db2.gz KTNZRNRVAVYHEW-MRVPVSSYSA-N 0 0 152.241 1.773 10 30 ADEERN CCCCC[C@@H](O)[C@H]1O[C@@H]1C 112999982 572198383 /nfs/dbraw/zinc/19/83/83/572198383.db2.gz NQSSYNHTAYVQIR-HLTSFMKQSA-N 0 0 158.241 1.715 10 30 ADEERN CCCCO[C@H](C)C#N 43522705 572198401 /nfs/dbraw/zinc/19/84/01/572198401.db2.gz CKBRCGMEHIWIQM-SSDOTTSWSA-N 0 0 127.187 1.715 10 30 ADEERN CC(C)[C@@H](C)N(C)[C@@H](C)C#N 43521965 572198415 /nfs/dbraw/zinc/19/84/15/572198415.db2.gz BDRVXQIJOCGWNC-DTWKUNHWSA-N 0 0 154.257 1.875 10 30 ADEERN Cc1cccn2cc(C#N)nc12 36226521 572198446 /nfs/dbraw/zinc/19/84/46/572198446.db2.gz IFQXMLSPPBFNIX-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN C=CCCO[C@@H](C)C#N 43522678 572198583 /nfs/dbraw/zinc/19/85/83/572198583.db2.gz NODAYRNPZIGWQP-ZETCQYMHSA-N 0 0 125.171 1.491 10 30 ADEERN C[C@H](C#N)OC[C@@H]1CCCCO1 43522560 572198592 /nfs/dbraw/zinc/19/85/92/572198592.db2.gz HWRHLRZQXBGWFT-BDAKNGLRSA-N 0 0 169.224 1.484 10 30 ADEERN COc1ccc2c(c1CC#N)OCO2 214619049 572198607 /nfs/dbraw/zinc/19/86/07/572198607.db2.gz FFTNGKYUMOXYQV-UHFFFAOYSA-N 0 0 191.186 1.490 10 30 ADEERN CC[C@@H](C#N)n1cc(C)cn1 43556888 572199604 /nfs/dbraw/zinc/19/96/04/572199604.db2.gz ICHVGSIGKZXVIB-QMMMGPOBSA-N 0 0 149.197 1.666 10 30 ADEERN CC(=O)SC[C@@H](C)C=O 78205546 572198740 /nfs/dbraw/zinc/19/87/40/572198740.db2.gz TWDBNAFUCJWZRB-YFKPBYRVSA-N 0 0 146.211 1.101 10 30 ADEERN C#CCCCNc1cnnn1CC 300972114 572198881 /nfs/dbraw/zinc/19/88/81/572198881.db2.gz QUKHEOABKCAGLC-UHFFFAOYSA-N 0 0 178.239 1.123 10 30 ADEERN C[C@H](C#N)OC[C@H]1CCCCO1 43522564 572198856 /nfs/dbraw/zinc/19/88/56/572198856.db2.gz HWRHLRZQXBGWFT-RKDXNWHRSA-N 0 0 169.224 1.484 10 30 ADEERN CC[C@H](C#N)NCC(C)(C)C 43540762 572198859 /nfs/dbraw/zinc/19/88/59/572198859.db2.gz AYIRYJRSMPEJMJ-MRVPVSSYSA-N 0 0 154.257 1.924 10 30 ADEERN CC[C@@H](/C(N)=N/O)n1nc(C)cc1C 43540666 572198896 /nfs/dbraw/zinc/19/88/96/572198896.db2.gz XTVWPNZJWJIZCU-QMMMGPOBSA-N 0 0 196.254 1.197 10 30 ADEERN CC[C@H](C#N)Nc1ccc(OC)nc1 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/nfs/dbraw/zinc/21/31/95/572213195.db2.gz BFBOOQQURZMMLI-VXNVDRBHSA-N 0 0 154.209 1.293 10 30 ADEERN CC(C)(C)[C@@H]1CC[C@@H](C#CCO)OC1 140410153 572213235 /nfs/dbraw/zinc/21/32/35/572213235.db2.gz XKJQLHANYNXMCL-GHMZBOCLSA-N 0 0 196.290 1.823 10 30 ADEERN C=CC[C@H]1CC=CC[C@H]1O 196461613 572213253 /nfs/dbraw/zinc/21/32/53/572213253.db2.gz QSLPKYSFTZVAJM-DTWKUNHWSA-N 0 0 138.210 1.890 10 30 ADEERN CC1(C)CCC(=O)[C@H]1CC=O 196470068 572213291 /nfs/dbraw/zinc/21/32/91/572213291.db2.gz IEICTAZUCOGSGK-SSDOTTSWSA-N 0 0 154.209 1.581 10 30 ADEERN CC(=O)C1=CCC[C@@H]1[C@H](C)O 36474395 572213322 /nfs/dbraw/zinc/21/33/22/572213322.db2.gz BFBOOQQURZMMLI-IONNQARKSA-N 0 0 154.209 1.293 10 30 ADEERN C=CC[C@H]1CC=CC[C@@H]1O 196461588 572213368 /nfs/dbraw/zinc/21/33/68/572213368.db2.gz QSLPKYSFTZVAJM-IUCAKERBSA-N 0 0 138.210 1.890 10 30 ADEERN CC(=O)C1=CCC(C)(C)[C@H](O)C1 36474387 572213383 /nfs/dbraw/zinc/21/33/83/572213383.db2.gz ZHMFFWAMXIBDJP-SECBINFHSA-N 0 0 168.236 1.683 10 30 ADEERN CC1=C2CC[C@H](O)[C@]2(C)CCC1=O 43762853 572213408 /nfs/dbraw/zinc/21/34/08/572213408.db2.gz WNSQFNUOPLRWNQ-WDEREUQCSA-N 0 0 180.247 1.827 10 30 ADEERN CCCC#CCCCCO 196461778 572213414 /nfs/dbraw/zinc/21/34/14/572213414.db2.gz UMDFLLQJQVVNHD-UHFFFAOYSA-N 0 0 140.226 1.953 10 30 ADEERN COc1ccc2c(c1)C[C@H]2CC=O 36466560 572213439 /nfs/dbraw/zinc/21/34/39/572213439.db2.gz BCFRQKGSGFVXKA-MRVPVSSYSA-N 0 0 176.215 1.924 10 30 ADEERN CC(C)CSCC#N 20297582 572213959 /nfs/dbraw/zinc/21/39/59/572213959.db2.gz BSZWVVHVEJYRTR-UHFFFAOYSA-N 0 0 129.228 1.899 10 30 ADEERN C=C(C)[C@]1(O)CCCC1=O 196474074 572213457 /nfs/dbraw/zinc/21/34/57/572213457.db2.gz PEYAZZSPGCFCGE-MRVPVSSYSA-N 0 0 140.182 1.047 10 30 ADEERN CCCN(C)C1(C#N)CCC1 687712821 572213963 /nfs/dbraw/zinc/21/39/63/572213963.db2.gz IEPHRPQWTMZHJI-UHFFFAOYSA-N 0 0 152.241 1.774 10 30 ADEERN C=C[C@@H](CO)C(F)(F)F 196472993 572213581 /nfs/dbraw/zinc/21/35/81/572213581.db2.gz KRKCNFLEAWPBCJ-BYPYZUCNSA-N 0 0 140.104 1.343 10 30 ADEERN C/N=C/c1ccsc1 36466082 572213600 /nfs/dbraw/zinc/21/36/00/572213600.db2.gz DJFLZFSQBQALTD-QPJJXVBHSA-N 0 0 125.196 1.797 10 30 ADEERN C=CC(=C)[C@@H]1NC(=O)O[C@@H]1C(C)C 140411038 572213605 /nfs/dbraw/zinc/21/36/05/572213605.db2.gz YBVKWLVHZGORHR-DTWKUNHWSA-N 0 0 181.235 1.862 10 30 ADEERN C#CCC[C@H](O)CCC=C 196470040 572213623 /nfs/dbraw/zinc/21/36/23/572213623.db2.gz DXAVUUXEHFPDAD-VIFPVBQESA-N 0 0 138.210 1.727 10 30 ADEERN CC(=O)/C=C/CC[C@@H]1O[C@@H]1C 36474389 572213628 /nfs/dbraw/zinc/21/36/28/572213628.db2.gz VCKOLEDDTBGUQG-ZHBVTVBMSA-N 0 0 154.209 1.699 10 30 ADEERN CCC#CC[C@@H](O)CCC 196461742 572213641 /nfs/dbraw/zinc/21/36/41/572213641.db2.gz XHVLKGNRSNSEED-VIFPVBQESA-N 0 0 140.226 1.951 10 30 ADEERN C=C=CCC[C@@H](C)C=O 36466079 572213972 /nfs/dbraw/zinc/21/39/72/572213972.db2.gz RUKWILHUGAYCHX-MRVPVSSYSA-N 0 0 124.183 1.943 10 30 ADEERN CC(=O)C1=CCC(C)(C)[C@@H](O)C1 36474388 572213696 /nfs/dbraw/zinc/21/36/96/572213696.db2.gz ZHMFFWAMXIBDJP-VIFPVBQESA-N 0 0 168.236 1.683 10 30 ADEERN 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/nfs/dbraw/zinc/21/44/57/572214457.db2.gz BYNOJPGEWOBKEW-SECBINFHSA-N 0 0 170.208 1.473 10 30 ADEERN C=CCOC1=CCCCC1=O 36466247 572214464 /nfs/dbraw/zinc/21/44/64/572214464.db2.gz KBIHGTCSDHGNDH-UHFFFAOYSA-N 0 0 152.193 1.826 10 30 ADEERN C[C@@H]1C(=O)C=C2OCC[C@@H](C)[C@H]21 36466400 572214481 /nfs/dbraw/zinc/21/44/81/572214481.db2.gz RZXUOCBTAFQOAW-XSSZXYGBSA-N 0 0 166.220 1.762 10 30 ADEERN CC(C)(C)C(=O)/C=C/CO 36466177 572214490 /nfs/dbraw/zinc/21/44/90/572214490.db2.gz NLDSYVVESWYDKW-SNAWJCMRSA-N 0 0 142.198 1.150 10 30 ADEERN CCCCOC(=O)[C@@H]1[C@H](C=O)C1(C)C 113651134 572214536 /nfs/dbraw/zinc/21/45/36/572214536.db2.gz CCRXWDGPHIGJEA-IUCAKERBSA-N 0 0 198.262 1.801 10 30 ADEERN C#CCC[NH+]1CC(C(F)F)C1 687712834 572214552 /nfs/dbraw/zinc/21/45/52/572214552.db2.gz FOPAWHQSVQMSOK-UHFFFAOYSA-N 0 0 159.179 1.207 10 30 ADEERN C=CCC[C@H](O)CCCOC 83439421 572214554 /nfs/dbraw/zinc/21/45/54/572214554.db2.gz VHCJHGFCJTZMCS-VIFPVBQESA-N 0 0 158.241 1.740 10 30 ADEERN CSc1nc(N)nc(N=[N+]=[N-])n1 196477647 572214573 /nfs/dbraw/zinc/21/45/73/572214573.db2.gz FAUBOUANNXQEKX-UHFFFAOYSA-N 0 0 183.200 1.118 10 30 ADEERN C=C[C@H](NN)c1ccc(F)c(OC)c1 158429330 572214583 /nfs/dbraw/zinc/21/45/83/572214583.db2.gz OCAAPQXCNZRDOK-VIFPVBQESA-N 0 0 196.225 1.525 10 30 ADEERN CC1=CC(=O)[C@@H]([C@H](O)c2ccoc2)C1 196473137 572214588 /nfs/dbraw/zinc/21/45/88/572214588.db2.gz BARHNQBVELXPAZ-GXSJLCMTSA-N 0 0 192.214 1.848 10 30 ADEERN CC1(C)COC(=CC(=O)C(C)(C)C)N1 36466966 572214600 /nfs/dbraw/zinc/21/46/00/572214600.db2.gz HFEKUHKUGBNSEH-RMKNXTFCSA-N 0 0 197.278 1.841 10 30 ADEERN CC1=CC(=O)[C@H]([C@]2(C)CO2)CC1 196473525 572214629 /nfs/dbraw/zinc/21/46/29/572214629.db2.gz LFQJLNAMVQXXEH-SCZZXKLOSA-N 0 0 166.220 1.701 10 30 ADEERN CCC/C=C/C#C/C=C\CO 168050647 572214812 /nfs/dbraw/zinc/21/48/12/572214812.db2.gz XLCMWQIDRPWGSZ-PXJZJIAOSA-N 0 0 150.221 1.895 10 30 ADEERN C#CCC[C@H](O)CCCOC 83439410 572214837 /nfs/dbraw/zinc/21/48/37/572214837.db2.gz ZQQJARBVIJTMCC-VIFPVBQESA-N 0 0 156.225 1.187 10 30 ADEERN CC1=C[C@@](C)(O)C(=O)C(C)=C1 196480004 572214856 /nfs/dbraw/zinc/21/48/56/572214856.db2.gz OHYSLWZTCFGDHZ-SECBINFHSA-N 0 0 152.193 1.213 10 30 ADEERN CC1=CC(=O)[C@@H]([C@@H](O)c2ccoc2)C1 196473161 572214943 /nfs/dbraw/zinc/21/49/43/572214943.db2.gz BARHNQBVELXPAZ-ONGXEEELSA-N 0 0 192.214 1.848 10 30 ADEERN COCC#CCN1C(=O)CCC[C@@H]1C 687795635 572214972 /nfs/dbraw/zinc/21/49/72/572214972.db2.gz ILHNECYPRWLBRW-JTQLQIEISA-N 0 0 195.262 1.037 10 30 ADEERN C=CCC1(CCO)CC1 117880583 572215037 /nfs/dbraw/zinc/21/50/37/572215037.db2.gz NFDDQOIFFSXAKQ-UHFFFAOYSA-N 0 0 126.199 1.725 10 30 ADEERN CCC1CCCC(=O)C1=O 196474054 572215078 /nfs/dbraw/zinc/21/50/78/572215078.db2.gz HHGHORHGMSLLLR-UHFFFAOYSA-N 0 0 140.182 1.962 10 30 ADEERN C=CCN(C)C(=O)c1ccccc1N 41205030 572215209 /nfs/dbraw/zinc/21/52/09/572215209.db2.gz JFHQZZYIKRQXLB-UHFFFAOYSA-N 0 0 190.246 1.527 10 30 ADEERN C[C@H]1CCC(=O)N(CCCC#N)C1 687795771 572215225 /nfs/dbraw/zinc/21/52/25/572215225.db2.gz UMVZMJNIDICJSK-VIFPVBQESA-N 0 0 180.251 1.549 10 30 ADEERN C[C@@H]1CCC(=O)N(CCCC#N)C1 687795770 572215257 /nfs/dbraw/zinc/21/52/57/572215257.db2.gz UMVZMJNIDICJSK-SECBINFHSA-N 0 0 180.251 1.549 10 30 ADEERN C[C@H]1C(=O)C=CC[C@H]1CCCO 196476066 572215352 /nfs/dbraw/zinc/21/53/52/572215352.db2.gz BGPAUZKQTYNGAQ-BDAKNGLRSA-N 0 0 168.236 1.540 10 30 ADEERN COCC#CCN1C(=O)CCC[C@H]1C 687795636 572215376 /nfs/dbraw/zinc/21/53/76/572215376.db2.gz ILHNECYPRWLBRW-SNVBAGLBSA-N 0 0 195.262 1.037 10 30 ADEERN C[C@@H]1CC(C)(C)N(CCCC#N)C1=O 687795525 572215386 /nfs/dbraw/zinc/21/53/86/572215386.db2.gz XNDHJOKODFHDSW-SECBINFHSA-N 0 0 194.278 1.937 10 30 ADEERN CC1=C[C@](C)(O)C(=O)C(C)=C1 196480014 572215438 /nfs/dbraw/zinc/21/54/38/572215438.db2.gz OHYSLWZTCFGDHZ-VIFPVBQESA-N 0 0 152.193 1.213 10 30 ADEERN CCCC(=O)/C=C/C(C)=O 196474701 572215475 /nfs/dbraw/zinc/21/54/75/572215475.db2.gz ODMRHVXYUMJWDM-AATRIKPKSA-N 0 0 140.182 1.501 10 30 ADEERN C[C@H]1CC(C)(C)N(CCCC#N)C1=O 687795526 572215495 /nfs/dbraw/zinc/21/54/95/572215495.db2.gz 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1.571 10 30 ADEERN CC#C[C@@H]1CCC[C@@H]1O 196209984 572216556 /nfs/dbraw/zinc/21/65/56/572216556.db2.gz GUZCRKXQIPCUHI-SFYZADRCSA-N 0 0 124.183 1.171 10 30 ADEERN C=C[C@@H]1CC[C@@H]1C(=O)OC 196209323 572216593 /nfs/dbraw/zinc/21/65/93/572216593.db2.gz UZXJYRRXWMGRTI-RQJHMYQMSA-N 0 0 140.182 1.372 10 30 ADEERN C=C[C@H](C)C(=C)[C@@H](C)O 196205691 572216597 /nfs/dbraw/zinc/21/65/97/572216597.db2.gz ZBMGOBLRQLSATO-POYBYMJQSA-N 0 0 126.199 1.746 10 30 ADEERN CC(C)C[C@H](C)OCC=O 43803700 572216617 /nfs/dbraw/zinc/21/66/17/572216617.db2.gz LGRFACALHXAYCF-QMMMGPOBSA-N 0 0 144.214 1.637 10 30 ADEERN COCCCc1nc(CC#N)cs1 83440899 572216655 /nfs/dbraw/zinc/21/66/55/572216655.db2.gz NIUUBXYURRLMOL-UHFFFAOYSA-N 0 0 196.275 1.788 10 30 ADEERN C=C[C@H](C)C(=C)CO 196205681 572216665 /nfs/dbraw/zinc/21/66/65/572216665.db2.gz JZQJUQOLBPQBJA-LURJTMIESA-N 0 0 112.172 1.357 10 30 ADEERN C=C[C@@H](C)C(=C)[C@H](C)O 196205706 572216668 /nfs/dbraw/zinc/21/66/68/572216668.db2.gz ZBMGOBLRQLSATO-SVRRBLITSA-N 0 0 126.199 1.746 10 30 ADEERN COC(OC)[C@H]1C=CC(=O)CC1 196208595 572216684 /nfs/dbraw/zinc/21/66/84/572216684.db2.gz BMQRFEZRHRXLJW-ZETCQYMHSA-N 0 0 170.208 1.141 10 30 ADEERN COC#CC(=O)[C@H](C#N)C(C)(C)C 196204531 572216729 /nfs/dbraw/zinc/21/67/29/572216729.db2.gz QRHPYLWLBYSFJJ-QMMMGPOBSA-N 0 0 179.219 1.349 10 30 ADEERN C=C[C@@H](C)C(=C)CO 196205686 572216739 /nfs/dbraw/zinc/21/67/39/572216739.db2.gz JZQJUQOLBPQBJA-ZCFIWIBFSA-N 0 0 112.172 1.357 10 30 ADEERN CCCCC1O[C@H](C)C(=O)C1=O 140445929 572216741 /nfs/dbraw/zinc/21/67/41/572216741.db2.gz GWOFQVXZZPFFEH-ZCFIWIBFSA-N 0 0 170.208 1.934 10 30 ADEERN C=C(COC(C)C)C(=O)OC 220747297 572216906 /nfs/dbraw/zinc/21/69/06/572216906.db2.gz AUSGESVXHJQSRC-UHFFFAOYSA-N 0 0 158.197 1.141 10 30 ADEERN CC[C@H](CC#N)N1C[C@H](C)O[C@H](C)C1 36677373 572217064 /nfs/dbraw/zinc/21/70/64/572217064.db2.gz HLGWTPQNXJCWAL-OUAUKWLOSA-N 0 0 196.294 1.788 10 30 ADEERN CC(C)C[C@@H](C)OCC=O 43803697 572217077 /nfs/dbraw/zinc/21/70/77/572217077.db2.gz LGRFACALHXAYCF-MRVPVSSYSA-N 0 0 144.214 1.637 10 30 ADEERN CC(C)CCOCC=O 43803673 572218167 /nfs/dbraw/zinc/21/81/67/572218167.db2.gz PGKRWAZUYJASIU-UHFFFAOYSA-N 0 0 130.187 1.248 10 30 ADEERN C[C@H](C=O)Oc1cccc(F)c1 113115737 572217286 /nfs/dbraw/zinc/21/72/86/572217286.db2.gz MMNNYTBVDBNFFP-SSDOTTSWSA-N 0 0 168.167 1.792 10 30 ADEERN CC(C)[C@H](C)NCC#N 20364001 572218173 /nfs/dbraw/zinc/21/81/73/572218173.db2.gz KGZAXAHNQCWGBT-ZETCQYMHSA-N 0 0 126.203 1.144 10 30 ADEERN C#C[C@@H]([NH2+][C@H](C(=O)[O-])C(C)C)C(C)C 300981295 572217322 /nfs/dbraw/zinc/21/73/22/572217322.db2.gz UGKMDQMQEBWUSE-ZJUUUORDSA-N 0 0 197.278 1.343 10 30 ADEERN C=C(C)CCNC(=O)[C@@H](C)CCOC 687796348 572218174 /nfs/dbraw/zinc/21/81/74/572218174.db2.gz MBRVGQDIWCDBIF-JTQLQIEISA-N 0 0 199.294 1.741 10 30 ADEERN CC[C@H](CC#N)n1ccnc1 36677504 572217352 /nfs/dbraw/zinc/21/73/52/572217352.db2.gz VQYLDLRSBWTCBT-MRVPVSSYSA-N 0 0 149.197 1.748 10 30 ADEERN C=C[C@@H](C)[NH2+]C/C=C(/C)C(=O)[O-] 235196502 572217555 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711974059 572218416 /nfs/dbraw/zinc/21/84/16/572218416.db2.gz JAVYQDSXMLAYFS-JTQLQIEISA-N 0 0 179.263 1.453 10 30 ADEERN CCSC[C@@H](C)C#N 36677330 572218462 /nfs/dbraw/zinc/21/84/62/572218462.db2.gz KFXRLZCDTUFVNA-LURJTMIESA-N 0 0 129.228 1.899 10 30 ADEERN C[C@H]1CCC[C@@H](OC[C@@H]2CO2)C1 20361723 572218475 /nfs/dbraw/zinc/21/84/75/572218475.db2.gz AKWYEKHLGIZVNT-IVZWLZJFSA-N 0 0 170.252 1.981 10 30 ADEERN C=C(COCC)[C@H](NN)c1ccoc1 387494874 572218609 /nfs/dbraw/zinc/21/86/09/572218609.db2.gz BDCJTVLOXALFRS-JTQLQIEISA-N 0 0 196.250 1.377 10 30 ADEERN C=C(C)CCNC(=O)[C@H]1CC[C@H](C)O1 687796247 572218610 /nfs/dbraw/zinc/21/86/10/572218610.db2.gz NLDGUBOUBDKFBS-VHSXEESVSA-N 0 0 197.278 1.636 10 30 ADEERN CC(C)(C)C#CC[C@@H]1COCC[C@H]1O 300756332 572218652 /nfs/dbraw/zinc/21/86/52/572218652.db2.gz MRCRWOMRUYLRIH-GHMZBOCLSA-N 0 0 196.290 1.823 10 30 ADEERN C=C(C)CCNC(=O)[C@@H]1OCC[C@H]1C 687796242 572218670 /nfs/dbraw/zinc/21/86/70/572218670.db2.gz JWQBJNNKFBDLEZ-NXEZZACHSA-N 0 0 197.278 1.494 10 30 ADEERN C[C@H](C#N)CSc1nncs1 36667961 572218802 /nfs/dbraw/zinc/21/88/02/572218802.db2.gz RBZFSIWICMBWCY-RXMQYKEDSA-N 0 0 185.277 1.790 10 30 ADEERN C[C@H](C#N)Cn1ccnc1 36667572 572219034 /nfs/dbraw/zinc/21/90/34/572219034.db2.gz UTQQWWXBVQRYKZ-SSDOTTSWSA-N 0 0 135.170 1.043 10 30 ADEERN C[C@H](C#N)CSc1nncn1C 36667969 572218899 /nfs/dbraw/zinc/21/88/99/572218899.db2.gz ZPFNJSCVTWKIKP-ZCFIWIBFSA-N 0 0 182.252 1.067 10 30 ADEERN CC[C@@H](C)SCC=O 43803894 572218904 /nfs/dbraw/zinc/21/89/04/572218904.db2.gz KZVQAIIBTOHZHQ-ZCFIWIBFSA-N 0 0 132.228 1.717 10 30 ADEERN CC(C)(C=O)CN1CCCCC1=O 20417231 572218881 /nfs/dbraw/zinc/21/88/81/572218881.db2.gz HQSZLOAMSRMEKY-UHFFFAOYSA-N 0 0 183.251 1.224 10 30 ADEERN C=C(C)CCNC(=O)[C@H](C)CCOC 687796349 572218892 /nfs/dbraw/zinc/21/88/92/572218892.db2.gz MBRVGQDIWCDBIF-SNVBAGLBSA-N 0 0 199.294 1.741 10 30 ADEERN C=C(C)CCNC(=O)c1nccn1C 687796251 572219214 /nfs/dbraw/zinc/21/92/14/572219214.db2.gz XTEWRFFCIONOFI-UHFFFAOYSA-N 0 0 193.250 1.116 10 30 ADEERN C[C@H](C#N)CNCC(F)(F)F 36667599 572219231 /nfs/dbraw/zinc/21/92/31/572219231.db2.gz ICQVURMNEYYLKD-RXMQYKEDSA-N 0 0 166.146 1.298 10 30 ADEERN C[C@@H]1CCC[C@@H](OC[C@@H]2CO2)C1 20361722 572219309 /nfs/dbraw/zinc/21/93/09/572219309.db2.gz AKWYEKHLGIZVNT-OPRDCNLKSA-N 0 0 170.252 1.981 10 30 ADEERN C[C@@H](C=O)Oc1cccc(F)c1 113115738 572219360 /nfs/dbraw/zinc/21/93/60/572219360.db2.gz MMNNYTBVDBNFFP-ZETCQYMHSA-N 0 0 168.167 1.792 10 30 ADEERN C[C@H](C#N)CSc1nccn1C 36667929 572219365 /nfs/dbraw/zinc/21/93/65/572219365.db2.gz BPXBUZBUSTXYPP-SSDOTTSWSA-N 0 0 181.264 1.672 10 30 ADEERN C=C(C)CCNC(=O)[C@@H]1CC[C@H](C)O1 687796246 572219368 /nfs/dbraw/zinc/21/93/68/572219368.db2.gz NLDGUBOUBDKFBS-UWVGGRQHSA-N 0 0 197.278 1.636 10 30 ADEERN CCSC[C@@H](C)/C(N)=N/O 36681358 572219388 /nfs/dbraw/zinc/21/93/88/572219388.db2.gz MCKUKHPBWFDFEW-RXMQYKEDSA-N 0 0 162.258 1.122 10 30 ADEERN C[C@@H](C#N)Cn1ccnc1 36667574 572219445 /nfs/dbraw/zinc/21/94/45/572219445.db2.gz UTQQWWXBVQRYKZ-ZETCQYMHSA-N 0 0 135.170 1.043 10 30 ADEERN C/C=C/C=C\C(=O)C#N 220640212 572219546 /nfs/dbraw/zinc/21/95/46/572219546.db2.gz ZZAOVMBTMFJELS-IAROGAJJSA-N 0 0 121.139 1.211 10 30 ADEERN CC[C@@H](CC#N)N1C[C@H](C)O[C@H](C)C1 36677372 572219589 /nfs/dbraw/zinc/21/95/89/572219589.db2.gz HLGWTPQNXJCWAL-AXFHLTTASA-N 0 0 196.294 1.788 10 30 ADEERN CCSC[C@H](C)C#N 36677331 572219622 /nfs/dbraw/zinc/21/96/22/572219622.db2.gz KFXRLZCDTUFVNA-ZCFIWIBFSA-N 0 0 129.228 1.899 10 30 ADEERN C=C(C)CCNC(=O)[C@@H]1CC[C@@H](C)O1 687796248 572219766 /nfs/dbraw/zinc/21/97/66/572219766.db2.gz NLDGUBOUBDKFBS-ZJUUUORDSA-N 0 0 197.278 1.636 10 30 ADEERN C=C(C)CCNC(=O)[C@H]1OCC[C@@H]1C 687796243 572219985 /nfs/dbraw/zinc/21/99/85/572219985.db2.gz JWQBJNNKFBDLEZ-UWVGGRQHSA-N 0 0 197.278 1.494 10 30 ADEERN CC[C@H](CC#N)N1C[C@@H](C)O[C@H](C)C1 36677375 572219839 /nfs/dbraw/zinc/21/98/39/572219839.db2.gz HLGWTPQNXJCWAL-GMTAPVOTSA-N 0 0 196.294 1.788 10 30 ADEERN C=C(C)CCNC(=O)c1oncc1C 687796241 572219843 /nfs/dbraw/zinc/21/98/43/572219843.db2.gz FDASJDXRAFBMBA-UHFFFAOYSA-N 0 0 194.234 1.679 10 30 ADEERN C=C(C)CCNC(=O)c1cnoc1C 687796249 572219876 /nfs/dbraw/zinc/21/98/76/572219876.db2.gz VOTFTOCKYWSDLJ-UHFFFAOYSA-N 0 0 194.234 1.679 10 30 ADEERN C=C(C)CCNC(=O)[C@@H]1OCC[C@@H]1C 687796244 572219879 /nfs/dbraw/zinc/21/98/79/572219879.db2.gz JWQBJNNKFBDLEZ-VHSXEESVSA-N 0 0 197.278 1.494 10 30 ADEERN CC[C@@H](CC#N)N1CCC(O)CC1 36677402 572219964 /nfs/dbraw/zinc/21/99/64/572219964.db2.gz PSSYRVREJBBRHH-VIFPVBQESA-N 0 0 182.267 1.135 10 30 ADEERN C[C@H](C#N)CSc1nccc(=O)[nH]1 36677334 572220024 /nfs/dbraw/zinc/22/00/24/572220024.db2.gz ALSLUIBZHPTJGC-ZCFIWIBFSA-N 0 0 195.247 1.022 10 30 ADEERN Cc1cc([C@@H](N)C#N)cc(C)c1O 20424349 572220040 /nfs/dbraw/zinc/22/00/40/572220040.db2.gz ZRQYAMACQXCJMP-VIFPVBQESA-N 0 0 176.219 1.532 10 30 ADEERN C[C@H](C=O)Oc1ccc(F)cc1F 113116950 572220046 /nfs/dbraw/zinc/22/00/46/572220046.db2.gz WNRDYBJQPAXSPU-ZCFIWIBFSA-N 0 0 186.157 1.931 10 30 ADEERN CC[C@@H](C#N)NC[C@@](C)(O)CC 83465371 572220102 /nfs/dbraw/zinc/22/01/02/572220102.db2.gz NYMDMQAIWHHDOR-IUCAKERBSA-N 0 0 170.256 1.039 10 30 ADEERN CC[C@H](C#N)NC[C@@](C)(O)CC 83465372 572220111 /nfs/dbraw/zinc/22/01/11/572220111.db2.gz NYMDMQAIWHHDOR-BDAKNGLRSA-N 0 0 170.256 1.039 10 30 ADEERN CCC(=O)/C(C)=C/C=N/N(C)C 220706621 572220160 /nfs/dbraw/zinc/22/01/60/572220160.db2.gz BOBBDBCTQSHHFG-NBANWCDVSA-N 0 0 168.240 1.459 10 30 ADEERN Cc1cc([C@H](N)C#N)cc(C)c1O 20424351 572220185 /nfs/dbraw/zinc/22/01/85/572220185.db2.gz ZRQYAMACQXCJMP-SECBINFHSA-N 0 0 176.219 1.532 10 30 ADEERN C#CCN1CCC(=O)[C@H]1CCCC 711974062 572220294 /nfs/dbraw/zinc/22/02/94/572220294.db2.gz JAVYQDSXMLAYFS-SNVBAGLBSA-N 0 0 179.263 1.453 10 30 ADEERN C[C@@H]1CCC[C@H](OC[C@@H]2CO2)C1 20361724 572220306 /nfs/dbraw/zinc/22/03/06/572220306.db2.gz AKWYEKHLGIZVNT-KXUCPTDWSA-N 0 0 170.252 1.981 10 30 ADEERN CCOC(=O)[C@H](C=O)C1CCCC1 34742876 572220323 /nfs/dbraw/zinc/22/03/23/572220323.db2.gz FVBJALZKHFILNQ-SECBINFHSA-N 0 0 184.235 1.555 10 30 ADEERN C[C@H]1CCC[C@H](OC[C@@H]2CO2)C1 20361725 572220376 /nfs/dbraw/zinc/22/03/76/572220376.db2.gz AKWYEKHLGIZVNT-LPEHRKFASA-N 0 0 170.252 1.981 10 30 ADEERN C[C@@H](C=O)Oc1ccc(F)cc1F 113116952 572220454 /nfs/dbraw/zinc/22/04/54/572220454.db2.gz WNRDYBJQPAXSPU-LURJTMIESA-N 0 0 186.157 1.931 10 30 ADEERN C#CC[C@H](O)[C@@H]1CCO[C@@H]1CC 234111998 572220518 /nfs/dbraw/zinc/22/05/18/572220518.db2.gz YCWSARTUGNKMJB-LPEHRKFASA-N 0 0 168.236 1.186 10 30 ADEERN CC(C)(C)C#CCn1ccnc1 300736908 572220531 /nfs/dbraw/zinc/22/05/31/572220531.db2.gz HLOKELDZVNOMIL-UHFFFAOYSA-N 0 0 162.236 1.933 10 30 ADEERN CC#CC[C@H](O)[C@@H]1CCO[C@@H]1CC 234112012 572220584 /nfs/dbraw/zinc/22/05/84/572220584.db2.gz DPSDBYNTTAVONB-GARJFASQSA-N 0 0 182.263 1.576 10 30 ADEERN C=CCC[C@H](O)c1cc(C)n(C)n1 300986891 572220629 /nfs/dbraw/zinc/22/06/29/572220629.db2.gz ZNIGANAKHULNFA-JTQLQIEISA-N 0 0 180.251 1.728 10 30 ADEERN C#CCOc1ccc(C)c([N+](=O)[O-])c1 300783743 572220647 /nfs/dbraw/zinc/22/06/47/572220647.db2.gz VEPLESRXHSYWAR-UHFFFAOYSA-N 0 0 191.186 1.915 10 30 ADEERN CC[C@H](C#N)NC[C@](C)(O)CC 83465370 572220759 /nfs/dbraw/zinc/22/07/59/572220759.db2.gz NYMDMQAIWHHDOR-RKDXNWHRSA-N 0 0 170.256 1.039 10 30 ADEERN C#C[C@H](C)Oc1ncnc(N)c1CC 234107180 572220936 /nfs/dbraw/zinc/22/09/36/572220936.db2.gz WWWXUFPVSLLTSY-ZETCQYMHSA-N 0 0 191.234 1.022 10 30 ADEERN Cc1csc(CCC=O)n1 20441826 572220990 /nfs/dbraw/zinc/22/09/90/572220990.db2.gz GJMPGOYZDOZBPJ-UHFFFAOYSA-N 0 0 155.222 1.583 10 30 ADEERN CC[C@@H](O)[C@H](O)CC#CC(C)(C)C 300734485 572221120 /nfs/dbraw/zinc/22/11/20/572221120.db2.gz GTLPIBRHFZAFKR-NXEZZACHSA-N 0 0 184.279 1.558 10 30 ADEERN CC[C@@H](CC#CC(C)(C)C)NN 300748274 572221288 /nfs/dbraw/zinc/22/12/88/572221288.db2.gz KEOXQIZTWCHDLP-VIFPVBQESA-N 0 0 168.284 1.668 10 30 ADEERN CCS(=O)(=O)CCCCCC=O 83444881 572221385 /nfs/dbraw/zinc/22/13/85/572221385.db2.gz LQZLAFCSIZEEPB-UHFFFAOYSA-N 0 0 192.280 1.180 10 30 ADEERN CC(C)(C)C#CC[C@H](O)[C@@H](O)C1CC1 300782418 572221729 /nfs/dbraw/zinc/22/17/29/572221729.db2.gz RTWXJYUQNYTHDB-QWRGUYRKSA-N 0 0 196.290 1.558 10 30 ADEERN C#C[C@@H](C)Oc1ncnc(N)c1CC 234107275 572221525 /nfs/dbraw/zinc/22/15/25/572221525.db2.gz WWWXUFPVSLLTSY-SSDOTTSWSA-N 0 0 191.234 1.022 10 30 ADEERN C=C[C@@H](O)c1ncc(Cl)n1C 300758833 572221542 /nfs/dbraw/zinc/22/15/42/572221542.db2.gz LGZAVTCOPDFEPP-RXMQYKEDSA-N 0 0 172.615 1.293 10 30 ADEERN Cc1cc([C@@H]2CO2)c(C)o1 20437589 572221735 /nfs/dbraw/zinc/22/17/35/572221735.db2.gz DRFJNTMVJAUHRT-QMMMGPOBSA-N 0 0 138.166 1.968 10 30 ADEERN C[C@@H](S)C1CC1 20476538 572221767 /nfs/dbraw/zinc/22/17/67/572221767.db2.gz QDAOVNWANSCYGD-SCSAIBSYSA-N 0 0 102.202 1.715 10 30 ADEERN Cc1cc([C@H]2CO2)c(C)o1 20437592 572222084 /nfs/dbraw/zinc/22/20/84/572222084.db2.gz DRFJNTMVJAUHRT-MRVPVSSYSA-N 0 0 138.166 1.968 10 30 ADEERN C=C(C)[C@@H](O)[C@@H](C)CSC 300790823 572222152 /nfs/dbraw/zinc/22/21/52/572222152.db2.gz XZKJAGPFHGJSKR-JGVFFNPUSA-N 0 0 160.282 1.923 10 30 ADEERN Oc1ccc2c(c1)OC[C@@H]2S 20476510 572222220 /nfs/dbraw/zinc/22/22/20/572222220.db2.gz UVXKKDXPJGVVLC-QMMMGPOBSA-N 0 0 168.217 1.756 10 30 ADEERN C[C@H](S)C1CC1 20476539 572222300 /nfs/dbraw/zinc/22/23/00/572222300.db2.gz QDAOVNWANSCYGD-BYPYZUCNSA-N 0 0 102.202 1.715 10 30 ADEERN CC[C@@H](C#N)NC[C@](C)(O)CC 83465369 572222363 /nfs/dbraw/zinc/22/23/63/572222363.db2.gz NYMDMQAIWHHDOR-DTWKUNHWSA-N 0 0 170.256 1.039 10 30 ADEERN C=C[C@@H](/C=C\CO)CC 221077518 572223820 /nfs/dbraw/zinc/22/38/20/572223820.db2.gz RMUDMJALTFIPPA-RPSMYOMKSA-N 0 0 126.199 1.747 10 30 ADEERN CCC(CC)N(C)CC#N 36789084 572222557 /nfs/dbraw/zinc/22/25/57/572222557.db2.gz BLLVZFSVTZUCQK-UHFFFAOYSA-N 0 0 140.230 1.630 10 30 ADEERN COCC[C@]1(C=O)CCCOC1 317262564 572222657 /nfs/dbraw/zinc/22/26/57/572222657.db2.gz QPOLWQRGMPHVSD-VIFPVBQESA-N 0 0 172.224 1.019 10 30 ADEERN C=CCCOc1nc(C)cc(CO)n1 300983947 572222770 /nfs/dbraw/zinc/22/27/70/572222770.db2.gz ZBERKRVHZSFYAG-UHFFFAOYSA-N 0 0 194.234 1.232 10 30 ADEERN Oc1ccc2c(c1)OC[C@H]2S 20476511 572222811 /nfs/dbraw/zinc/22/28/11/572222811.db2.gz UVXKKDXPJGVVLC-MRVPVSSYSA-N 0 0 168.217 1.756 10 30 ADEERN C=CCC(=O)NCC(O)(CC)CC 83467698 572222923 /nfs/dbraw/zinc/22/29/23/572222923.db2.gz HGPJOBJWNWKIEB-UHFFFAOYSA-N 0 0 185.267 1.230 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1CCO[C@@H]1CC 234111671 572223025 /nfs/dbraw/zinc/22/30/25/572223025.db2.gz LRXZHAJDNNUCIC-BBBLOLIVSA-N 0 0 170.252 1.739 10 30 ADEERN CCCN[C@@](C)(C#N)C(C)C 36805103 572223862 /nfs/dbraw/zinc/22/38/62/572223862.db2.gz AXJQBVWNGXWSRE-VIFPVBQESA-N 0 0 154.257 1.924 10 30 ADEERN CN(CCC#N)c1ccc(N)cc1F 20474817 572223445 /nfs/dbraw/zinc/22/34/45/572223445.db2.gz RODGMCOIQCIASG-UHFFFAOYSA-N 0 0 193.225 1.758 10 30 ADEERN CCC1CCC(O)(CNCC#N)CC1 83469886 572223489 /nfs/dbraw/zinc/22/34/89/572223489.db2.gz XSJIMHKONDJWCG-UHFFFAOYSA-N 0 0 196.294 1.431 10 30 ADEERN C=C[C@@H](C)NC(=O)COCCC 229065178 572223612 /nfs/dbraw/zinc/22/36/12/572223612.db2.gz HPPIAHNSYMFHSQ-MRVPVSSYSA-N 0 0 171.240 1.104 10 30 ADEERN C[C@@H]1C[C@@H]1[C@@H](CC#CC(C)(C)C)NN 300725581 572223653 /nfs/dbraw/zinc/22/36/53/572223653.db2.gz DBEFVJSQPXADEY-OUAUKWLOSA-N 0 0 194.322 1.914 10 30 ADEERN CC[C@H](C#N)NCC(O)(CC)CC 83465822 572223655 /nfs/dbraw/zinc/22/36/55/572223655.db2.gz NFRRWUJCPIVHFW-SECBINFHSA-N 0 0 184.283 1.429 10 30 ADEERN C=CCOC(=O)NCC1(O)CCCC1 83467743 572223669 /nfs/dbraw/zinc/22/36/69/572223669.db2.gz BOCUVEOWSIPKMA-UHFFFAOYSA-N 0 0 199.250 1.204 10 30 ADEERN CC[C@H]1OCC[C@H]1C(=O)C1=CCCO1 234113540 572223670 /nfs/dbraw/zinc/22/36/70/572223670.db2.gz DVANJNFVJZCVOM-RKDXNWHRSA-N 0 0 196.246 1.675 10 30 ADEERN C=CCC(=O)NCC1(O)CCCCC1 83467759 572223703 /nfs/dbraw/zinc/22/37/03/572223703.db2.gz ACJWXCFHAKULON-UHFFFAOYSA-N 0 0 197.278 1.374 10 30 ADEERN CCCCC[C@H](C#N)NC 20520721 572224863 /nfs/dbraw/zinc/22/48/63/572224863.db2.gz KNWPEQNHDPOJPA-MRVPVSSYSA-N 0 0 140.230 1.678 10 30 ADEERN C#CC[C@@H](O)[C@H](C)CSC 300755339 572224096 /nfs/dbraw/zinc/22/40/96/572224096.db2.gz JNYBLHHIRCHOAT-HTQZYQBOSA-N 0 0 158.266 1.370 10 30 ADEERN CC[C@@H](C#N)NCC(O)(CC)CC 83465821 572224124 /nfs/dbraw/zinc/22/41/24/572224124.db2.gz NFRRWUJCPIVHFW-VIFPVBQESA-N 0 0 184.283 1.429 10 30 ADEERN CC[C@@](C)(O)[C@H](O)CC#CC(C)(C)C 300757261 572224139 /nfs/dbraw/zinc/22/41/39/572224139.db2.gz MWRUUZYQHXKVLS-ZYHUDNBSSA-N 0 0 198.306 1.948 10 30 ADEERN CCCCC[C@@H](N)C#N 20520713 572224163 /nfs/dbraw/zinc/22/41/63/572224163.db2.gz HQZJFWTXLVRWFK-SSDOTTSWSA-N 0 0 126.203 1.418 10 30 ADEERN CCC(O)(CC)CN[C@@H](C)C#N 83465952 572224164 /nfs/dbraw/zinc/22/41/64/572224164.db2.gz KZAQLJDDZHIJFR-QMMMGPOBSA-N 0 0 170.256 1.039 10 30 ADEERN C#C[C@H](N[C@@H](C)C(F)F)C(C)C 300985959 572224190 /nfs/dbraw/zinc/22/41/90/572224190.db2.gz UVSLRAQXCIXXCB-YUMQZZPRSA-N 0 0 175.222 1.887 10 30 ADEERN CC[C@@H](C#N)NCC1(O)CCCC1 83466156 572224871 /nfs/dbraw/zinc/22/48/71/572224871.db2.gz DDZYSKUMWSVXJJ-VIFPVBQESA-N 0 0 182.267 1.183 10 30 ADEERN C#C[C@@H](N[C@H](C)C(F)F)C(C)C 300985956 572224277 /nfs/dbraw/zinc/22/42/77/572224277.db2.gz UVSLRAQXCIXXCB-HTQZYQBOSA-N 0 0 175.222 1.887 10 30 ADEERN CC[C@H](C#N)NCC1(O)CCCCC1 83466364 572224306 /nfs/dbraw/zinc/22/43/06/572224306.db2.gz KKWXBVRZHNHXEV-SNVBAGLBSA-N 0 0 196.294 1.573 10 30 ADEERN C#C[C@@H](N[C@@H](C)C(F)F)C(C)C 300985957 572224383 /nfs/dbraw/zinc/22/43/83/572224383.db2.gz UVSLRAQXCIXXCB-JGVFFNPUSA-N 0 0 175.222 1.887 10 30 ADEERN CCC(O)(CC)CN[C@H](C)C#N 83465953 572224445 /nfs/dbraw/zinc/22/44/45/572224445.db2.gz KZAQLJDDZHIJFR-MRVPVSSYSA-N 0 0 170.256 1.039 10 30 ADEERN C[C@@H]1CCC[C@@H](OC/C(N)=N/O)C1 20516506 572224466 /nfs/dbraw/zinc/22/44/66/572224466.db2.gz BESALPAPWNAZLN-HTQZYQBOSA-N 0 0 186.255 1.328 10 30 ADEERN COC(OC)[C@@H]1CC[C@H](C=O)C1 113128512 572224592 /nfs/dbraw/zinc/22/45/92/572224592.db2.gz LYMDSFKYQDFPTO-JGVFFNPUSA-N 0 0 172.224 1.221 10 30 ADEERN C=CCOC(=O)NC[C@@](C)(O)CC 83467440 572224594 /nfs/dbraw/zinc/22/45/94/572224594.db2.gz CGINOYXYTWGMTD-VIFPVBQESA-N 0 0 187.239 1.060 10 30 ADEERN C#CC[C@H](O)c1cnc2ccccc2n1 113138253 572224641 /nfs/dbraw/zinc/22/46/41/572224641.db2.gz GSVQDWRYBSNITO-LBPRGKRZSA-N 0 0 198.225 1.687 10 30 ADEERN C/C=C(/CC)C(=O)c1ccn(C)n1 234114797 572225225 /nfs/dbraw/zinc/22/52/25/572225225.db2.gz SOJQQUSSMOLLQL-YWEYNIOJSA-N 0 0 178.235 1.959 10 30 ADEERN COC(OC)[C@H]1CC[C@@H](C=O)C1 113128522 572225291 /nfs/dbraw/zinc/22/52/91/572225291.db2.gz LYMDSFKYQDFPTO-SFYZADRCSA-N 0 0 172.224 1.221 10 30 ADEERN C#CCC[C@@H](O)CSCCC 83487045 572226520 /nfs/dbraw/zinc/22/65/20/572226520.db2.gz KXJMOBZJFMNODL-SECBINFHSA-N 0 0 172.293 1.904 10 30 ADEERN C#C/C=C\[C@@H](O)[C@@H](C)C(=C)C 221333583 572225391 /nfs/dbraw/zinc/22/53/91/572225391.db2.gz NKJCTKZMNTXMKM-SMWNKPDJSA-N 0 0 150.221 1.749 10 30 ADEERN C#CC[C@@H](O)c1cnc2ccccc2n1 113138255 572225396 /nfs/dbraw/zinc/22/53/96/572225396.db2.gz GSVQDWRYBSNITO-GFCCVEGCSA-N 0 0 198.225 1.687 10 30 ADEERN COC(C)(C)CN(C)C1(C#N)CCC1 687713033 572225443 /nfs/dbraw/zinc/22/54/43/572225443.db2.gz RZZJMZQHZVCCFJ-UHFFFAOYSA-N 0 0 196.294 1.789 10 30 ADEERN C[C@H]1CCC[C@H](OC/C(N)=N/O)C1 20516512 572225546 /nfs/dbraw/zinc/22/55/46/572225546.db2.gz BESALPAPWNAZLN-YUMQZZPRSA-N 0 0 186.255 1.328 10 30 ADEERN C=C[C@H]([NH2+]CCCCCC)C(=O)[O-] 300991249 572226831 /nfs/dbraw/zinc/22/68/31/572226831.db2.gz GAVBCVBCDPXPEH-VIFPVBQESA-N 0 0 185.267 1.796 10 30 ADEERN C=CCCOc1cc(C)c(N)cn1 300987861 572225597 /nfs/dbraw/zinc/22/55/97/572225597.db2.gz UEVVGPFLJMJWTG-UHFFFAOYSA-N 0 0 178.235 1.927 10 30 ADEERN C[C@@H]1CCC[C@H](OC/C(N)=N/O)C1 20516510 572225684 /nfs/dbraw/zinc/22/56/84/572225684.db2.gz BESALPAPWNAZLN-SFYZADRCSA-N 0 0 186.255 1.328 10 30 ADEERN C[C@H](C(=O)[O-])[N@H+](C)CC#CC(C)(C)C 300754029 572225711 /nfs/dbraw/zinc/22/57/11/572225711.db2.gz LYIMUXZQYGRYGI-SECBINFHSA-N 0 0 197.278 1.441 10 30 ADEERN C=CCCO[C@@H](C=C)C(=O)OC 300988466 572225754 /nfs/dbraw/zinc/22/57/54/572225754.db2.gz JAIKKLUTYPJHOO-QMMMGPOBSA-N 0 0 170.208 1.307 10 30 ADEERN CCSCc1nc(CC#N)n[nH]1 83486426 572225842 /nfs/dbraw/zinc/22/58/42/572225842.db2.gz LRFMMEASEDJQIV-UHFFFAOYSA-N 0 0 182.252 1.124 10 30 ADEERN CCONCC#CC(C)(C)C 300750692 572225904 /nfs/dbraw/zinc/22/59/04/572225904.db2.gz KYIZBCNRGAMUNE-UHFFFAOYSA-N 0 0 155.241 1.577 10 30 ADEERN C#C[C@H](N[C@H](C)C(F)F)C(C)C 300985958 572225978 /nfs/dbraw/zinc/22/59/78/572225978.db2.gz UVSLRAQXCIXXCB-SFYZADRCSA-N 0 0 175.222 1.887 10 30 ADEERN CC(C)CCCOCC#N 20514732 572225993 /nfs/dbraw/zinc/22/59/93/572225993.db2.gz RSQQVPIBXFRWHO-UHFFFAOYSA-N 0 0 141.214 1.963 10 30 ADEERN CC[C@H]1OCC[C@H]1C(=O)C(C#N)C#N 234113439 572225995 /nfs/dbraw/zinc/22/59/95/572225995.db2.gz CISOLUWVIYMELZ-RKDXNWHRSA-N 0 0 192.218 1.034 10 30 ADEERN C=CCCO[C@H](C=C)C(=O)OC 300988464 572226023 /nfs/dbraw/zinc/22/60/23/572226023.db2.gz JAIKKLUTYPJHOO-MRVPVSSYSA-N 0 0 170.208 1.307 10 30 ADEERN CC(C)(C#N)CN(CC#N)C1CC1 687797331 572226127 /nfs/dbraw/zinc/22/61/27/572226127.db2.gz YHPXTHJSEOONMO-UHFFFAOYSA-N 0 0 177.251 1.524 10 30 ADEERN CC#CC[C@@H](O)CSCCC 83486865 572226259 /nfs/dbraw/zinc/22/62/59/572226259.db2.gz VANPTDZLZCVFGJ-SECBINFHSA-N 0 0 172.293 1.904 10 30 ADEERN CCCCCCOCC/C(N)=N/O 20516451 572226319 /nfs/dbraw/zinc/22/63/19/572226319.db2.gz DVEXBGMSNZDUCY-UHFFFAOYSA-N 0 0 188.271 1.720 10 30 ADEERN CCCCC[C@H](N)C#N 20520714 572226427 /nfs/dbraw/zinc/22/64/27/572226427.db2.gz HQZJFWTXLVRWFK-ZETCQYMHSA-N 0 0 126.203 1.418 10 30 ADEERN C#CCC[C@H](O)CSCCC 83487046 572226461 /nfs/dbraw/zinc/22/64/61/572226461.db2.gz KXJMOBZJFMNODL-VIFPVBQESA-N 0 0 172.293 1.904 10 30 ADEERN C=C[C@@H](C)NCc1nc(C)no1 235200346 572226674 /nfs/dbraw/zinc/22/66/74/572226674.db2.gz CRLRODVTEHQVTL-ZCFIWIBFSA-N 0 0 167.212 1.042 10 30 ADEERN c1coc(CSC[C@H]2CO2)c1 20480809 572226731 /nfs/dbraw/zinc/22/67/31/572226731.db2.gz MPGPHGXAYYCXMK-MRVPVSSYSA-N 0 0 170.233 1.912 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)C[C@H]1CCCO1 83523892 572229202 /nfs/dbraw/zinc/22/92/02/572229202.db2.gz PPCGLXWGKSMNBH-NXEZZACHSA-N 0 0 195.262 1.920 10 30 ADEERN CC#CC[C@H](O)CSCCC 83486866 572226838 /nfs/dbraw/zinc/22/68/38/572226838.db2.gz VANPTDZLZCVFGJ-VIFPVBQESA-N 0 0 172.293 1.904 10 30 ADEERN O=CC1=CNC(Br)S1 725712142 572226884 /nfs/dbraw/zinc/22/68/84/572226884.db2.gz WNBHXAQQBUNGNT-VKHMYHEASA-N 0 0 193.045 1.213 10 30 ADEERN CC(C)(C)OCCC/C(N)=N/O 20516383 572226887 /nfs/dbraw/zinc/22/68/87/572226887.db2.gz IGXNPAKAOLVJND-UHFFFAOYSA-N 0 0 174.244 1.328 10 30 ADEERN CCCSCc1nc(CC#N)n[nH]1 83488185 572226902 /nfs/dbraw/zinc/22/69/02/572226902.db2.gz MIQRWCMLAVMDDE-UHFFFAOYSA-N 0 0 196.279 1.514 10 30 ADEERN COC(OC)[C@@H]1CC[C@@H](C=O)C1 113128518 572226964 /nfs/dbraw/zinc/22/69/64/572226964.db2.gz LYMDSFKYQDFPTO-HTQZYQBOSA-N 0 0 172.224 1.221 10 30 ADEERN C#CCCNC(=O)[C@H](C)CCCC 300992326 572229215 /nfs/dbraw/zinc/22/92/15/572229215.db2.gz WDWBTHYRPCZXCT-SNVBAGLBSA-N 0 0 181.279 1.952 10 30 ADEERN CCCN(CC#N)C[C@@](C)(O)C(C)C 229342183 572227026 /nfs/dbraw/zinc/22/70/26/572227026.db2.gz QMBIONPYUOHYJI-LLVKDONJSA-N 0 0 198.310 1.629 10 30 ADEERN C=C(COC(C)C)[C@H](O)CSC 387496207 572229218 /nfs/dbraw/zinc/22/92/18/572229218.db2.gz BLYLAMSTVMXXAK-SECBINFHSA-N 0 0 190.308 1.692 10 30 ADEERN CCCOC(=O)[C@@H]1[C@H](C=O)C1(C)C 113653561 572229220 /nfs/dbraw/zinc/22/92/20/572229220.db2.gz WVZVOQYTSBQVRO-YUMQZZPRSA-N 0 0 184.235 1.411 10 30 ADEERN C=C[C@H](C(=O)OC)N(C)C[C@@H]1C[C@H]1C 300990393 572227088 /nfs/dbraw/zinc/22/70/88/572227088.db2.gz FRFMVNFTCBJVIG-KXUCPTDWSA-N 0 0 197.278 1.302 10 30 ADEERN CCCOC(=O)[C@@H]1[C@@H](C=O)C1(C)C 113653558 572227200 /nfs/dbraw/zinc/22/72/00/572227200.db2.gz WVZVOQYTSBQVRO-SFYZADRCSA-N 0 0 184.235 1.411 10 30 ADEERN COC(OC)[C@H]1CC[C@H](C=O)C1 113128515 572227260 /nfs/dbraw/zinc/22/72/60/572227260.db2.gz LYMDSFKYQDFPTO-YUMQZZPRSA-N 0 0 172.224 1.221 10 30 ADEERN C=C(C)[C@](C)(O)C(C)(C)OC 300773531 572227314 /nfs/dbraw/zinc/22/73/14/572227314.db2.gz RGDMWZCNQUZPKR-VIFPVBQESA-N 0 0 158.241 1.739 10 30 ADEERN CC#CCN1CCCn2nccc21 687713349 572229230 /nfs/dbraw/zinc/22/92/30/572229230.db2.gz CMCOXOZGXNIGEW-UHFFFAOYSA-N 0 0 175.235 1.117 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@H]1CC 300991031 572227421 /nfs/dbraw/zinc/22/74/21/572227421.db2.gz FWGOXMMDAYUTTR-RKDXNWHRSA-N 0 0 183.251 1.500 10 30 ADEERN CC(C)SCc1nc(CC#N)n[nH]1 83489936 572227603 /nfs/dbraw/zinc/22/76/03/572227603.db2.gz WROQDPXWXPSKBT-UHFFFAOYSA-N 0 0 196.279 1.512 10 30 ADEERN C=C[C@H](C(=O)OC)N(C)C[C@@H]1C[C@@H]1C 300990394 572227773 /nfs/dbraw/zinc/22/77/73/572227773.db2.gz FRFMVNFTCBJVIG-LPEHRKFASA-N 0 0 197.278 1.302 10 30 ADEERN CCOc1ccc(/C(N)=N/O)cc1F 36887837 572227892 /nfs/dbraw/zinc/22/78/92/572227892.db2.gz RXJSWUIDLNAUBY-UHFFFAOYSA-N 0 0 198.197 1.319 10 30 ADEERN C#CC[C@@H](O)CSCC(C)C 83491462 572228011 /nfs/dbraw/zinc/22/80/11/572228011.db2.gz ZNUGFOLFBSPSFE-SECBINFHSA-N 0 0 172.293 1.760 10 30 ADEERN N#CCCNC(=O)NC=C1CCCC1 218782535 572228046 /nfs/dbraw/zinc/22/80/46/572228046.db2.gz CECVXOQVJHHZML-UHFFFAOYSA-N 0 0 193.250 1.657 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H]1CC 300991021 572228080 /nfs/dbraw/zinc/22/80/80/572228080.db2.gz FWGOXMMDAYUTTR-BDAKNGLRSA-N 0 0 183.251 1.500 10 30 ADEERN CC[C@]1(C)O[C@@H]1C 39343416 572228089 /nfs/dbraw/zinc/22/80/89/572228089.db2.gz ZISUZIXPPXXNPC-RITPCOANSA-N 0 0 100.161 1.574 10 30 ADEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H]1CC 300991028 572228181 /nfs/dbraw/zinc/22/81/81/572228181.db2.gz FWGOXMMDAYUTTR-IUCAKERBSA-N 0 0 183.251 1.500 10 30 ADEERN CC(C)[C@H](C#N)C(=O)C[C@@H]1CCCO1 83523891 572228264 /nfs/dbraw/zinc/22/82/64/572228264.db2.gz PPCGLXWGKSMNBH-UWVGGRQHSA-N 0 0 195.262 1.920 10 30 ADEERN C1Cc2nc([C@@H]3CO3)oc2C1 20649534 572228290 /nfs/dbraw/zinc/22/82/90/572228290.db2.gz HMBIQBUYVLXZLP-ZETCQYMHSA-N 0 0 151.165 1.235 10 30 ADEERN CC(C)[C@H](C#N)C(=O)C[C@H]1CCCO1 83523893 572228293 /nfs/dbraw/zinc/22/82/93/572228293.db2.gz PPCGLXWGKSMNBH-ZJUUUORDSA-N 0 0 195.262 1.920 10 30 ADEERN CC[C@H](C#N)C(=O)C[C@@H]1CCCO1 83523879 572228296 /nfs/dbraw/zinc/22/82/96/572228296.db2.gz CVLNANVUCHQXIR-BDAKNGLRSA-N 0 0 181.235 1.674 10 30 ADEERN C[C@@H](C#N)C(=O)CC[C@@H]1CCCO1 83523862 572228362 /nfs/dbraw/zinc/22/83/62/572228362.db2.gz RLGWKJYEGGUXQC-IUCAKERBSA-N 0 0 181.235 1.674 10 30 ADEERN C=C[C@H](C(=O)OC)N(C)C[C@H]1C[C@H]1C 300990395 572228393 /nfs/dbraw/zinc/22/83/93/572228393.db2.gz FRFMVNFTCBJVIG-OPRDCNLKSA-N 0 0 197.278 1.302 10 30 ADEERN C=C[C@H](C(=O)OC)N(C)C[C@H]1C[C@@H]1C 300990392 572228421 /nfs/dbraw/zinc/22/84/21/572228421.db2.gz FRFMVNFTCBJVIG-IVZWLZJFSA-N 0 0 197.278 1.302 10 30 ADEERN CCCOC(=O)[C@H]1[C@H](C=O)C1(C)C 113653563 572228454 /nfs/dbraw/zinc/22/84/54/572228454.db2.gz WVZVOQYTSBQVRO-JGVFFNPUSA-N 0 0 184.235 1.411 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)C[C@@H]1CCCO1 83523890 572228585 /nfs/dbraw/zinc/22/85/85/572228585.db2.gz PPCGLXWGKSMNBH-VHSXEESVSA-N 0 0 195.262 1.920 10 30 ADEERN C=C[C@@H](O)CCCC/C=C\C(=O)OC 221431801 572228743 /nfs/dbraw/zinc/22/87/43/572228743.db2.gz JAPLYFYRSCJVHX-UJICNMFASA-N 0 0 198.262 1.823 10 30 ADEERN C=C(COC(C)C)[C@@H](O)CSC 387496208 572228782 /nfs/dbraw/zinc/22/87/82/572228782.db2.gz BLYLAMSTVMXXAK-VIFPVBQESA-N 0 0 190.308 1.692 10 30 ADEERN N#CCC(=O)CC[C@H]1CCCO1 83523854 572228862 /nfs/dbraw/zinc/22/88/62/572228862.db2.gz ODCRUGZDHSXCRR-SECBINFHSA-N 0 0 167.208 1.428 10 30 ADEERN C=C[C@@H](O)[C@H](C)CSC 300762459 572228908 /nfs/dbraw/zinc/22/89/08/572228908.db2.gz NBFZBUCBPZPMTR-RNFRBKRXSA-N 0 0 146.255 1.532 10 30 ADEERN C#CC[C@@H](O)[C@H]1CCC(F)(F)C1 300774241 572228934 /nfs/dbraw/zinc/22/89/34/572228934.db2.gz RSHLKLYDCKYKKF-JGVFFNPUSA-N 0 0 174.190 1.806 10 30 ADEERN C[C@H](C#N)C(=O)CC[C@@H]1CCCO1 83523863 572229106 /nfs/dbraw/zinc/22/91/06/572229106.db2.gz RLGWKJYEGGUXQC-BDAKNGLRSA-N 0 0 181.235 1.674 10 30 ADEERN C[C@H](C#N)C(=O)CC[C@H]1CCCO1 83523865 572229130 /nfs/dbraw/zinc/22/91/30/572229130.db2.gz RLGWKJYEGGUXQC-RKDXNWHRSA-N 0 0 181.235 1.674 10 30 ADEERN C=C[C@@H]([NH2+]CCCCCC)C(=O)[O-] 300991242 572229269 /nfs/dbraw/zinc/22/92/69/572229269.db2.gz GAVBCVBCDPXPEH-SECBINFHSA-N 0 0 185.267 1.796 10 30 ADEERN C#CCCNC(=O)[C@@H](C)CCCC 300992324 572229284 /nfs/dbraw/zinc/22/92/84/572229284.db2.gz WDWBTHYRPCZXCT-JTQLQIEISA-N 0 0 181.279 1.952 10 30 ADEERN CC[C@@H](C#N)C(=O)C[C@@H]1CCCO1 83523878 572229303 /nfs/dbraw/zinc/22/93/03/572229303.db2.gz CVLNANVUCHQXIR-IUCAKERBSA-N 0 0 181.235 1.674 10 30 ADEERN CC[C@@]1(C)O[C@@H]1C 39343415 572229330 /nfs/dbraw/zinc/22/93/30/572229330.db2.gz ZISUZIXPPXXNPC-PHDIDXHHSA-N 0 0 100.161 1.574 10 30 ADEERN CC[C@H](C#N)C(=O)C[C@H]1CCCO1 83523881 572229441 /nfs/dbraw/zinc/22/94/41/572229441.db2.gz CVLNANVUCHQXIR-RKDXNWHRSA-N 0 0 181.235 1.674 10 30 ADEERN CC#CCC[C@@H](O)c1cc(C)n(C)n1 300906470 572229526 /nfs/dbraw/zinc/22/95/26/572229526.db2.gz OGRFWLLSPKBFSP-LLVKDONJSA-N 0 0 192.262 1.565 10 30 ADEERN C[C@@H](C#N)C(=O)CC[C@H]1CCCO1 83523864 572229600 /nfs/dbraw/zinc/22/96/00/572229600.db2.gz RLGWKJYEGGUXQC-DTWKUNHWSA-N 0 0 181.235 1.674 10 30 ADEERN CC[C@@H](O)C(=O)CC#CC(C)(C)C 300770314 572229618 /nfs/dbraw/zinc/22/96/18/572229618.db2.gz PODMBAWXYDNTDY-SECBINFHSA-N 0 0 182.263 1.766 10 30 ADEERN CN(CCCO)C1(C#N)CCCC1 687713385 572229680 /nfs/dbraw/zinc/22/96/80/572229680.db2.gz JRAVATLMTFLLFH-UHFFFAOYSA-N 0 0 182.267 1.137 10 30 ADEERN CC[C@@H](C#N)C(=O)C[C@H]1CCCO1 83523880 572229690 /nfs/dbraw/zinc/22/96/90/572229690.db2.gz CVLNANVUCHQXIR-DTWKUNHWSA-N 0 0 181.235 1.674 10 30 ADEERN C=C[C@H](SC[C@H]([NH3+])CC)C(=O)[O-] 300994952 572229723 /nfs/dbraw/zinc/22/97/23/572229723.db2.gz JVGYIIVYNSOKLF-RQJHMYQMSA-N 0 0 189.280 1.096 10 30 ADEERN C[C@@H](C#N)N(C)CC[C@@H]1CCCO1 83526999 572230613 /nfs/dbraw/zinc/23/06/13/572230613.db2.gz AFIQQNIEYPAKDM-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN N#CCC(=O)CC[C@@H]1CCCO1 83523855 572229859 /nfs/dbraw/zinc/22/98/59/572229859.db2.gz ODCRUGZDHSXCRR-VIFPVBQESA-N 0 0 167.208 1.428 10 30 ADEERN C#CC[NH2+][C@H](C(=O)[O-])[C@H](C)CC(C)C 300991997 572230618 /nfs/dbraw/zinc/23/06/18/572230618.db2.gz VSUJHNKIMFPDHX-ZJUUUORDSA-N 0 0 197.278 1.345 10 30 ADEERN C#CC[C@@H](NN)[C@H]1CCC(F)(F)C1 300744537 572230025 /nfs/dbraw/zinc/23/00/25/572230025.db2.gz OMWXZFWXNJQRDW-JGVFFNPUSA-N 0 0 188.221 1.277 10 30 ADEERN CCC(C#N)C(=O)[C@H]1CCCO1 36916102 572230060 /nfs/dbraw/zinc/23/00/60/572230060.db2.gz PHRDNGDEIMOHAS-JGVFFNPUSA-N 0 0 167.208 1.284 10 30 ADEERN C#CC[NH2+][C@H](C(=O)[O-])[C@@H](C)CC(C)C 300991995 572230141 /nfs/dbraw/zinc/23/01/41/572230141.db2.gz VSUJHNKIMFPDHX-UWVGGRQHSA-N 0 0 197.278 1.345 10 30 ADEERN C#CC[NH2+][C@@H](C(=O)[O-])[C@H](C)CC(C)C 300991994 572230200 /nfs/dbraw/zinc/23/02/00/572230200.db2.gz VSUJHNKIMFPDHX-NXEZZACHSA-N 0 0 197.278 1.345 10 30 ADEERN CC(C)N[C@@H](C#N)c1cccc(O)c1 36924652 572230238 /nfs/dbraw/zinc/23/02/38/572230238.db2.gz TULVLAHLRDHKMB-NSHDSACASA-N 0 0 190.246 1.955 10 30 ADEERN C=C(C)CONC[C@@H]1CCCC[C@H]1O 401058644 572230248 /nfs/dbraw/zinc/23/02/48/572230248.db2.gz NXNXCBXOPGVFBK-WDEREUQCSA-N 0 0 199.294 1.635 10 30 ADEERN CCCN(CC#N)CC[C@@H]1CCCO1 83526995 572230635 /nfs/dbraw/zinc/23/06/35/572230635.db2.gz YWHDRSTUGACBDL-NSHDSACASA-N 0 0 196.294 1.791 10 30 ADEERN CC[C@@H](C#N)C(=O)c1cccnc1 36915898 572230323 /nfs/dbraw/zinc/23/03/23/572230323.db2.gz OZKHVJVDUDINHE-QMMMGPOBSA-N 0 0 174.203 1.814 10 30 ADEERN C[C@@H](C#N)N(C)CCC[C@@H]1CCCO1 83526997 572230381 /nfs/dbraw/zinc/23/03/81/572230381.db2.gz HZSQSJQYUBXVHR-WDEREUQCSA-N 0 0 196.294 1.789 10 30 ADEERN CCC(C#N)C(=O)[C@@H]1CCCO1 36916100 572230406 /nfs/dbraw/zinc/23/04/06/572230406.db2.gz PHRDNGDEIMOHAS-YUMQZZPRSA-N 0 0 167.208 1.284 10 30 ADEERN C#CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)CC(C)C 300991996 572230437 /nfs/dbraw/zinc/23/04/37/572230437.db2.gz VSUJHNKIMFPDHX-VHSXEESVSA-N 0 0 197.278 1.345 10 30 ADEERN CCCC(=O)[C@H](C#N)CC 36915950 572230456 /nfs/dbraw/zinc/23/04/56/572230456.db2.gz YBWCMIYZFCCWIK-ZETCQYMHSA-N 0 0 139.198 1.905 10 30 ADEERN C#C[C@H](C)OC(=O)/C=C/CCC 393366632 572230459 /nfs/dbraw/zinc/23/04/59/572230459.db2.gz FRJZJRSHCXWICV-FLOXNTQESA-N 0 0 166.220 1.908 10 30 ADEERN CCN(CC#N)CCC[C@H]1CCCO1 83526992 572230524 /nfs/dbraw/zinc/23/05/24/572230524.db2.gz QEQRPZKKHDJAMJ-NSHDSACASA-N 0 0 196.294 1.791 10 30 ADEERN CC(C)C[C@H](C#N)NC1CC1 36924889 572230544 /nfs/dbraw/zinc/23/05/44/572230544.db2.gz SAOOFFXQEMBTFH-SECBINFHSA-N 0 0 152.241 1.677 10 30 ADEERN C[C@H](C#N)N(C)CC[C@@H]1CCCO1 83527000 572230556 /nfs/dbraw/zinc/23/05/56/572230556.db2.gz AFIQQNIEYPAKDM-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN C=C[C@H](SC[C@@H]([NH3+])CC)C(=O)[O-] 300994944 572230571 /nfs/dbraw/zinc/23/05/71/572230571.db2.gz JVGYIIVYNSOKLF-BQBZGAKWSA-N 0 0 189.280 1.096 10 30 ADEERN CCN(CC#N)Cc1ncoc1C 687713703 572230710 /nfs/dbraw/zinc/23/07/10/572230710.db2.gz SKKAYHOAHBHVLZ-UHFFFAOYSA-N 0 0 179.223 1.329 10 30 ADEERN C#C[C@H]([NH2+]Cc1cnc(C)[nH]1)C(C)C 300992022 572230796 /nfs/dbraw/zinc/23/07/96/572230796.db2.gz VTQGWDJQJFFMFC-NSHDSACASA-N 0 0 191.278 1.466 10 30 ADEERN CN(CCC#N)Cc1cccn1C 687713567 572230822 /nfs/dbraw/zinc/23/08/22/572230822.db2.gz BVFXHAGIFGZLON-UHFFFAOYSA-N 0 0 177.251 1.371 10 30 ADEERN CC1=CC(=O)[C@H]2CC[C@@H]1C2 20760085 572230939 /nfs/dbraw/zinc/23/09/39/572230939.db2.gz FPPYDYAQKZHWRA-SFYZADRCSA-N 0 0 136.194 1.932 10 30 ADEERN CN(CC#N)CCC[C@@H]1CCCO1 83526987 572230944 /nfs/dbraw/zinc/23/09/44/572230944.db2.gz CUSFITQWDXJHGS-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN CC(C)C[C@@H](C#N)NC1CC1 36924888 572230961 /nfs/dbraw/zinc/23/09/61/572230961.db2.gz SAOOFFXQEMBTFH-VIFPVBQESA-N 0 0 152.241 1.677 10 30 ADEERN CN(CCCC#N)C1(C#N)CCC1 687713679 572230977 /nfs/dbraw/zinc/23/09/77/572230977.db2.gz PAQBZMWMXQYDCV-UHFFFAOYSA-N 0 0 177.251 1.668 10 30 ADEERN CC(C)N(CC#N)CC[C@@H]1CCCO1 83527005 572230995 /nfs/dbraw/zinc/23/09/95/572230995.db2.gz NXXICNCDMVQEAK-NSHDSACASA-N 0 0 196.294 1.789 10 30 ADEERN C#CCC(=O)[C@@H](C)CSC 300747352 572231800 /nfs/dbraw/zinc/23/18/00/572231800.db2.gz DKFZQQVGTZHOAL-ZETCQYMHSA-N 0 0 156.250 1.578 10 30 ADEERN C=C[C@H](O)[C@H](C)CSC 300762461 572231132 /nfs/dbraw/zinc/23/11/32/572231132.db2.gz NBFZBUCBPZPMTR-RQJHMYQMSA-N 0 0 146.255 1.532 10 30 ADEERN C[C@@H](C#N)CNN=CC1(C)CC1 393366317 572231158 /nfs/dbraw/zinc/23/11/58/572231158.db2.gz DZERBRXMIBUPAQ-QMMMGPOBSA-N 0 0 165.240 1.522 10 30 ADEERN C[C@H](C#N)N(C)CCC[C@@H]1CCCO1 83526998 572231190 /nfs/dbraw/zinc/23/11/90/572231190.db2.gz HZSQSJQYUBXVHR-GHMZBOCLSA-N 0 0 196.294 1.789 10 30 ADEERN CCCC(=O)[C@@H](C#N)CC 36915951 572231808 /nfs/dbraw/zinc/23/18/08/572231808.db2.gz YBWCMIYZFCCWIK-SSDOTTSWSA-N 0 0 139.198 1.905 10 30 ADEERN C#CC[C@@H](O)[C@@H](C)CSC 300755340 572231370 /nfs/dbraw/zinc/23/13/70/572231370.db2.gz JNYBLHHIRCHOAT-JGVFFNPUSA-N 0 0 158.266 1.370 10 30 ADEERN CC(C)N[C@H](C#N)c1cccc(O)c1 36924653 572231376 /nfs/dbraw/zinc/23/13/76/572231376.db2.gz TULVLAHLRDHKMB-LLVKDONJSA-N 0 0 190.246 1.955 10 30 ADEERN N/C(CCC[C@@H]1CCCO1)=N\O 83526936 572231453 /nfs/dbraw/zinc/23/14/53/572231453.db2.gz ZILYINHFLLDYBT-SSDOTTSWSA-N 0 0 172.228 1.082 10 30 ADEERN CC(C)(C)C#CCN1CCCC(=O)C1 300785617 572231512 /nfs/dbraw/zinc/23/15/12/572231512.db2.gz SHGBGCSSDZYDHM-UHFFFAOYSA-N 0 0 193.290 1.701 10 30 ADEERN CC(C)N(CC#N)CC[C@H]1CCCO1 83527006 572231518 /nfs/dbraw/zinc/23/15/18/572231518.db2.gz NXXICNCDMVQEAK-LLVKDONJSA-N 0 0 196.294 1.789 10 30 ADEERN C=C(C)CONC[C@H]1CCCC[C@@H]1O 401058639 572231570 /nfs/dbraw/zinc/23/15/70/572231570.db2.gz NXNXCBXOPGVFBK-MNOVXSKESA-N 0 0 199.294 1.635 10 30 ADEERN CCC(C#N)C(=O)[C@@H]1CCCO1 36916101 572231596 /nfs/dbraw/zinc/23/15/96/572231596.db2.gz PHRDNGDEIMOHAS-SFYZADRCSA-N 0 0 167.208 1.284 10 30 ADEERN C[C@H]1CC(=O)N(CCCC#N)[C@@H]1C 687713528 572231607 /nfs/dbraw/zinc/23/16/07/572231607.db2.gz LYHZXBYUHXPULY-DTWKUNHWSA-N 0 0 180.251 1.547 10 30 ADEERN C#C[C@@H]([NH2+]Cc1cnc(C)[nH]1)C(C)C 300992021 572231621 /nfs/dbraw/zinc/23/16/21/572231621.db2.gz VTQGWDJQJFFMFC-LLVKDONJSA-N 0 0 191.278 1.466 10 30 ADEERN N/C(CCC[C@H]1CCCO1)=N\O 83526935 572231641 /nfs/dbraw/zinc/23/16/41/572231641.db2.gz ZILYINHFLLDYBT-ZETCQYMHSA-N 0 0 172.228 1.082 10 30 ADEERN CC(C)C[C@H](C#N)NC(C)C 36924738 572231648 /nfs/dbraw/zinc/23/16/48/572231648.db2.gz DMNHCBOSRGEZHZ-SECBINFHSA-N 0 0 154.257 1.923 10 30 ADEERN C=C[C@@H](SC[C@H]([NH3+])CC)C(=O)[O-] 300994950 572231676 /nfs/dbraw/zinc/23/16/76/572231676.db2.gz JVGYIIVYNSOKLF-RNFRBKRXSA-N 0 0 189.280 1.096 10 30 ADEERN CC=CC(=O)c1cc(OC)n(C)n1 300994710 572231684 /nfs/dbraw/zinc/23/16/84/572231684.db2.gz WADAKOWCRCRTIT-UHFFFAOYSA-N 0 0 180.207 1.188 10 30 ADEERN C=C[C@@H](C)Nc1cn(C)nc1CC 234130931 572231693 /nfs/dbraw/zinc/23/16/93/572231693.db2.gz LWXBEEIOYQYGGB-MRVPVSSYSA-N 0 0 179.267 1.969 10 30 ADEERN CCN(CC#N)CCC[C@@H]1CCCO1 83526991 572231736 /nfs/dbraw/zinc/23/17/36/572231736.db2.gz QEQRPZKKHDJAMJ-LLVKDONJSA-N 0 0 196.294 1.791 10 30 ADEERN CC(C)C[C@@H](C#N)NC(C)C 36924737 572231742 /nfs/dbraw/zinc/23/17/42/572231742.db2.gz DMNHCBOSRGEZHZ-VIFPVBQESA-N 0 0 154.257 1.923 10 30 ADEERN C=C[C@@H](SC[C@@H]([NH3+])CC)C(=O)[O-] 300994947 572231752 /nfs/dbraw/zinc/23/17/52/572231752.db2.gz JVGYIIVYNSOKLF-NKWVEPMBSA-N 0 0 189.280 1.096 10 30 ADEERN CCCN(CC#N)CC[C@H]1CCCO1 83526996 572231756 /nfs/dbraw/zinc/23/17/56/572231756.db2.gz YWHDRSTUGACBDL-LLVKDONJSA-N 0 0 196.294 1.791 10 30 ADEERN C[C@H](C#N)CNN=CC1(C)CC1 393366310 572231773 /nfs/dbraw/zinc/23/17/73/572231773.db2.gz DZERBRXMIBUPAQ-MRVPVSSYSA-N 0 0 165.240 1.522 10 30 ADEERN C[C@@H](S)C(=O)N(C)[C@H](C)C1CC1 235254608 572231951 /nfs/dbraw/zinc/23/19/51/572231951.db2.gz CXEIPTQZSPQCHE-RNFRBKRXSA-N 0 0 187.308 1.562 10 30 ADEERN N#CCN(CC1CC1)CC(F)(F)F 687713621 572232017 /nfs/dbraw/zinc/23/20/17/572232017.db2.gz XYSGKSMWMIPILH-UHFFFAOYSA-N 0 0 192.184 1.784 10 30 ADEERN CC1=CC(=O)[C@@H]2CC[C@H]1C2 20760089 572232022 /nfs/dbraw/zinc/23/20/22/572232022.db2.gz FPPYDYAQKZHWRA-JGVFFNPUSA-N 0 0 136.194 1.932 10 30 ADEERN CN(CC#N)CCC[C@H]1CCCO1 83526988 572232170 /nfs/dbraw/zinc/23/21/70/572232170.db2.gz CUSFITQWDXJHGS-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN C=C(C)CONC[C@H]1CCCC[C@H]1O 401058638 572232171 /nfs/dbraw/zinc/23/21/71/572232171.db2.gz NXNXCBXOPGVFBK-GHMZBOCLSA-N 0 0 199.294 1.635 10 30 ADEERN C/C=C\C#CC[C@@H](C)O 221836332 572232367 /nfs/dbraw/zinc/23/23/67/572232367.db2.gz ANLANRYPQYYDLS-TUUFMJSCSA-N 0 0 124.183 1.337 10 30 ADEERN CC[C@H]1C[C@H](C)C(=O)N1CCC#N 687713509 572232381 /nfs/dbraw/zinc/23/23/81/572232381.db2.gz AQXBWLCUIRAPLF-IUCAKERBSA-N 0 0 180.251 1.547 10 30 ADEERN CC[C@@H]1C[C@H](C)C(=O)N1CCC#N 687713508 572232456 /nfs/dbraw/zinc/23/24/56/572232456.db2.gz AQXBWLCUIRAPLF-DTWKUNHWSA-N 0 0 180.251 1.547 10 30 ADEERN C#CCN1CCC(=O)[C@@]1(C)CCCC 711996386 572232500 /nfs/dbraw/zinc/23/25/00/572232500.db2.gz XONQKQUGGMFLNV-GFCCVEGCSA-N 0 0 193.290 1.843 10 30 ADEERN C=C[C@H](CCCO)COC 220560210 572232584 /nfs/dbraw/zinc/23/25/84/572232584.db2.gz UZMVYDXXYHVXMA-MRVPVSSYSA-N 0 0 144.214 1.208 10 30 ADEERN C#C[C@H](C)OC(=O)/C=C\CCC 393366633 572232639 /nfs/dbraw/zinc/23/26/39/572232639.db2.gz FRJZJRSHCXWICV-FUOZMLNRSA-N 0 0 166.220 1.908 10 30 ADEERN N#C[C@H](CO)CCC[C@@H]1CCCO1 83531152 572232654 /nfs/dbraw/zinc/23/26/54/572232654.db2.gz FMQMEFVLUCKUPQ-NXEZZACHSA-N 0 0 183.251 1.468 10 30 ADEERN NC=CC(=O)c1cccc(Cl)c1 393366280 572232677 /nfs/dbraw/zinc/23/26/77/572232677.db2.gz DYCLPQIOEPYACW-PLNGDYQASA-N 0 0 181.622 1.995 10 30 ADEERN C[C@H]1CC(=O)N(CCCC#N)[C@H]1C 687713529 572232692 /nfs/dbraw/zinc/23/26/92/572232692.db2.gz LYHZXBYUHXPULY-IUCAKERBSA-N 0 0 180.251 1.547 10 30 ADEERN CC[C@@H]1C[C@@H](C)C(=O)N1CCC#N 687713511 572232806 /nfs/dbraw/zinc/23/28/06/572232806.db2.gz AQXBWLCUIRAPLF-RKDXNWHRSA-N 0 0 180.251 1.547 10 30 ADEERN CC(C)(C)C#CC[C@H](O)c1cn[nH]n1 300720042 572232824 /nfs/dbraw/zinc/23/28/24/572232824.db2.gz BEEKQYJGJSMVSK-VIFPVBQESA-N 0 0 193.250 1.278 10 30 ADEERN N#C[C@@H](CO)CCC[C@@H]1CCCO1 83531154 572233172 /nfs/dbraw/zinc/23/31/72/572233172.db2.gz FMQMEFVLUCKUPQ-VHSXEESVSA-N 0 0 183.251 1.468 10 30 ADEERN N#C[C@@H](CO)CCC[C@H]1CCCO1 83531153 572233017 /nfs/dbraw/zinc/23/30/17/572233017.db2.gz FMQMEFVLUCKUPQ-UWVGGRQHSA-N 0 0 183.251 1.468 10 30 ADEERN N#CCCc1nccc2c1CCO2 113172493 572233029 /nfs/dbraw/zinc/23/30/29/572233029.db2.gz FSGQGHCMSACQMS-UHFFFAOYSA-N 0 0 174.203 1.473 10 30 ADEERN N#C[C@H](CO)CC[C@@H]1CCCO1 83531148 572233280 /nfs/dbraw/zinc/23/32/80/572233280.db2.gz AZWNVUXLNLVUCJ-BDAKNGLRSA-N 0 0 169.224 1.078 10 30 ADEERN C=C[C@H](C)Nc1cn(C)nc1CC 234128770 572233300 /nfs/dbraw/zinc/23/33/00/572233300.db2.gz LWXBEEIOYQYGGB-QMMMGPOBSA-N 0 0 179.267 1.969 10 30 ADEERN N#C[C@@H](CO)CC[C@H]1CCCO1 83531149 572233990 /nfs/dbraw/zinc/23/39/90/572233990.db2.gz AZWNVUXLNLVUCJ-DTWKUNHWSA-N 0 0 169.224 1.078 10 30 ADEERN C#C[C@@H](C)OC(=O)/C=C\CCC 393366634 572233405 /nfs/dbraw/zinc/23/34/05/572233405.db2.gz FRJZJRSHCXWICV-UFGYOYAJSA-N 0 0 166.220 1.908 10 30 ADEERN CCCN(CC#N)CC1(O)CCC1 687713675 572233425 /nfs/dbraw/zinc/23/34/25/572233425.db2.gz HGNOWZHCDKCRFY-UHFFFAOYSA-N 0 0 182.267 1.137 10 30 ADEERN C#CCN1CCC(=O)[C@]1(C)CCCC 711996387 572233439 /nfs/dbraw/zinc/23/34/39/572233439.db2.gz XONQKQUGGMFLNV-LBPRGKRZSA-N 0 0 193.290 1.843 10 30 ADEERN CC[C@H]1C[C@@H](C)C(=O)N1CCC#N 687713504 572233480 /nfs/dbraw/zinc/23/34/80/572233480.db2.gz AQXBWLCUIRAPLF-BDAKNGLRSA-N 0 0 180.251 1.547 10 30 ADEERN N#C[C@H](CO)CC[C@H]1CCCO1 83531147 572233636 /nfs/dbraw/zinc/23/36/36/572233636.db2.gz AZWNVUXLNLVUCJ-RKDXNWHRSA-N 0 0 169.224 1.078 10 30 ADEERN C[C@H]1[C@H](C)CC(=O)N1CCCC#N 687713527 572233637 /nfs/dbraw/zinc/23/36/37/572233637.db2.gz LYHZXBYUHXPULY-BDAKNGLRSA-N 0 0 180.251 1.547 10 30 ADEERN C=C[C@@H](CCCO)COC 220560256 572233653 /nfs/dbraw/zinc/23/36/53/572233653.db2.gz UZMVYDXXYHVXMA-QMMMGPOBSA-N 0 0 144.214 1.208 10 30 ADEERN CC(=O)C1=CC[C@@H]2O[C@@H]2C1 21161411 572241393 /nfs/dbraw/zinc/24/13/93/572241393.db2.gz XZYQFZBGFPVOEF-JGVFFNPUSA-N 0 0 138.166 1.063 10 30 ADEERN O=CCCCC[C@H]1CCCO1 83531035 572233724 /nfs/dbraw/zinc/23/37/24/572233724.db2.gz ZNESJRIKRUJHDU-VIFPVBQESA-N 0 0 156.225 1.925 10 30 ADEERN C#CC[C@H](O)CS[C@H](C)CC 83498547 572233753 /nfs/dbraw/zinc/23/37/53/572233753.db2.gz ZZSSZJMTMHLUOT-BDAKNGLRSA-N 0 0 172.293 1.902 10 30 ADEERN C#CC[C@H](O)c1ncc(Cl)n1C 300755830 572233804 /nfs/dbraw/zinc/23/38/04/572233804.db2.gz JRKFGWQEHSVIDL-LURJTMIESA-N 0 0 184.626 1.130 10 30 ADEERN N#C[C@@H](CO)CC[C@@H]1CCCO1 83531150 572233868 /nfs/dbraw/zinc/23/38/68/572233868.db2.gz AZWNVUXLNLVUCJ-IUCAKERBSA-N 0 0 169.224 1.078 10 30 ADEERN O=CCCCC[C@@H]1CCCO1 83531036 572233891 /nfs/dbraw/zinc/23/38/91/572233891.db2.gz ZNESJRIKRUJHDU-SECBINFHSA-N 0 0 156.225 1.925 10 30 ADEERN C#CC[C@H](O)CS[C@@H](C)CC 83498548 572233909 /nfs/dbraw/zinc/23/39/09/572233909.db2.gz ZZSSZJMTMHLUOT-IUCAKERBSA-N 0 0 172.293 1.902 10 30 ADEERN C#C[C@@H](Nc1nccnc1C)C(C)C 300943857 572233958 /nfs/dbraw/zinc/23/39/58/572233958.db2.gz OZEPNCYXAJUGSB-SNVBAGLBSA-N 0 0 189.262 1.855 10 30 ADEERN CC[C@@H](C)N(CC#N)CCOC 42250972 572233982 /nfs/dbraw/zinc/23/39/82/572233982.db2.gz HLVSNHFOXVBWFV-SECBINFHSA-N 0 0 170.256 1.257 10 30 ADEERN C#CC[C@@H](O)CS[C@@H](C)CC 83498546 572234041 /nfs/dbraw/zinc/23/40/41/572234041.db2.gz ZZSSZJMTMHLUOT-DTWKUNHWSA-N 0 0 172.293 1.902 10 30 ADEERN CCCNC(=O)N(CC)C[C@@H](C)C#N 42249448 572234064 /nfs/dbraw/zinc/23/40/64/572234064.db2.gz OYPHZHQJACUKDO-VIFPVBQESA-N 0 0 197.282 1.588 10 30 ADEERN CCOC(=O)N(C)C[C@H](C)C#N 42266620 572234090 /nfs/dbraw/zinc/23/40/90/572234090.db2.gz KHTRYUWVUZOAMG-SSDOTTSWSA-N 0 0 170.212 1.234 10 30 ADEERN CCCNC(=O)N(CCC#N)C1CC1 42249082 572234103 /nfs/dbraw/zinc/23/41/03/572234103.db2.gz MIJRACXTVYLVFY-UHFFFAOYSA-N 0 0 195.266 1.484 10 30 ADEERN CCCNC(=O)N(CC)CCC#N 42247402 572234144 /nfs/dbraw/zinc/23/41/44/572234144.db2.gz NAWZJQJLVKHDCJ-UHFFFAOYSA-N 0 0 183.255 1.342 10 30 ADEERN C=CC(=O)Cc1ccc(CC)cn1 234130859 572235205 /nfs/dbraw/zinc/23/52/05/572235205.db2.gz KJCKHKGGOFCOIL-UHFFFAOYSA-N 0 0 175.231 1.942 10 30 ADEERN C=C[C@H](O)[C@@H]1CCC(F)(F)C1 300740794 572234244 /nfs/dbraw/zinc/23/42/44/572234244.db2.gz AMXVPWKKDMFNHF-RQJHMYQMSA-N 0 0 162.179 1.969 10 30 ADEERN C#C[C@H](Nc1cnc(N)cn1)C(C)C 300957533 572234256 /nfs/dbraw/zinc/23/42/56/572234256.db2.gz QMTSHALGDWBLRK-QMMMGPOBSA-N 0 0 190.250 1.129 10 30 ADEERN C#CC[NH2+][C@H](C)C(C)(C)OC 300754291 572234285 /nfs/dbraw/zinc/23/42/85/572234285.db2.gz IVMDBBRSQUTYDG-MRVPVSSYSA-N 0 0 155.241 1.023 10 30 ADEERN N#C[C@H](CO)CCC[C@H]1CCCO1 83531151 572234303 /nfs/dbraw/zinc/23/43/03/572234303.db2.gz FMQMEFVLUCKUPQ-ZJUUUORDSA-N 0 0 183.251 1.468 10 30 ADEERN CC[C@H](C)N(CC#N)CCOC 42250976 572234345 /nfs/dbraw/zinc/23/43/45/572234345.db2.gz HLVSNHFOXVBWFV-VIFPVBQESA-N 0 0 170.256 1.257 10 30 ADEERN CCOC(=O)N(C)C[C@@H](C)C#N 42266619 572234442 /nfs/dbraw/zinc/23/44/42/572234442.db2.gz KHTRYUWVUZOAMG-ZETCQYMHSA-N 0 0 170.212 1.234 10 30 ADEERN CCNC(=O)N(CCC#N)C1CC1 42249119 572234499 /nfs/dbraw/zinc/23/44/99/572234499.db2.gz UFBWXXVJQWBXBI-UHFFFAOYSA-N 0 0 181.239 1.094 10 30 ADEERN CC(C)NC(=O)N(CCC#N)C1CC1 42249134 572234554 /nfs/dbraw/zinc/23/45/54/572234554.db2.gz ICGVFSPDBJLQKE-UHFFFAOYSA-N 0 0 195.266 1.482 10 30 ADEERN C#CCC(=O)[C@H](C)CSC 300747351 572234622 /nfs/dbraw/zinc/23/46/22/572234622.db2.gz DKFZQQVGTZHOAL-SSDOTTSWSA-N 0 0 156.250 1.578 10 30 ADEERN CC[C@H](C)[C@H](C#N)N1CCCCC1=O 168101296 572235882 /nfs/dbraw/zinc/23/58/82/572235882.db2.gz TUEPLSBLUNHKHZ-UWVGGRQHSA-N 0 0 194.278 1.937 10 30 ADEERN CC(C)NC(=O)N(CCC#N)C(C)C 42248769 572234776 /nfs/dbraw/zinc/23/47/76/572234776.db2.gz PXJVFVNTHNLYAA-UHFFFAOYSA-N 0 0 197.282 1.728 10 30 ADEERN CCCNC(=O)N(CC)C[C@H](C)C#N 42249453 572234782 /nfs/dbraw/zinc/23/47/82/572234782.db2.gz OYPHZHQJACUKDO-SECBINFHSA-N 0 0 197.282 1.588 10 30 ADEERN CCCC(=O)C=C(C)O 687798366 572234837 /nfs/dbraw/zinc/23/48/37/572234837.db2.gz PAUSTUVPUSLTQK-AATRIKPKSA-N 0 0 128.171 1.817 10 30 ADEERN CCNC(=O)N(CCC#N)C(C)C 42248760 572234841 /nfs/dbraw/zinc/23/48/41/572234841.db2.gz XGBOLTDTMKWTOK-UHFFFAOYSA-N 0 0 183.255 1.340 10 30 ADEERN COCCN(CC#N)[C@@H](C)C1CC1 42251072 572234874 /nfs/dbraw/zinc/23/48/74/572234874.db2.gz ZOHNOKWKTMZMOC-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN CC[C@H](C)[C@@H](C#N)N1CCCCC1=O 168101102 572235638 /nfs/dbraw/zinc/23/56/38/572235638.db2.gz TUEPLSBLUNHKHZ-VHSXEESVSA-N 0 0 194.278 1.937 10 30 ADEERN CCN(CCC#N)C(=O)NC(C)(C)C 42247390 572234932 /nfs/dbraw/zinc/23/49/32/572234932.db2.gz WHTOHDUIFQEUAU-UHFFFAOYSA-N 0 0 197.282 1.730 10 30 ADEERN COCCN(CC#N)[C@H](C)C1CC1 42251077 572234940 /nfs/dbraw/zinc/23/49/40/572234940.db2.gz ZOHNOKWKTMZMOC-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN CC#CCN1CCSC1 687798278 572235286 /nfs/dbraw/zinc/23/52/86/572235286.db2.gz DQTCQSHHVVJKPF-UHFFFAOYSA-N 0 0 141.239 1.016 10 30 ADEERN CCc1nn(C)cc1/C(Cl)=N/O 234126248 572235327 /nfs/dbraw/zinc/23/53/27/572235327.db2.gz GNKPJKHWBKKMBI-YFHOEESVSA-N 0 0 187.630 1.357 10 30 ADEERN C#CC(C)(C)NCC(=O)OC(C)(C)C 70534221 572235497 /nfs/dbraw/zinc/23/54/97/572235497.db2.gz FUZDOECJBXGHNL-UHFFFAOYSA-N 0 0 197.278 1.330 10 30 ADEERN C=C[C@@H](C)NCc1nnc(C)o1 235209164 572235732 /nfs/dbraw/zinc/23/57/32/572235732.db2.gz BJHSQDNNRXQLAF-ZCFIWIBFSA-N 0 0 167.212 1.042 10 30 ADEERN CCCO[C@H]1CCCN(CCC#N)C1 42422233 572235779 /nfs/dbraw/zinc/23/57/79/572235779.db2.gz CPUMDLAENOFHHD-NSHDSACASA-N 0 0 196.294 1.791 10 30 ADEERN CCNC(=O)O/N=C(/CC)SC 222255459 572235845 /nfs/dbraw/zinc/23/58/45/572235845.db2.gz IACGXCJVSWULSU-TWGQIWQCSA-N 0 0 190.268 1.819 10 30 ADEERN C=C[C@@H](O)[C@@H]1CCC(F)(F)C1 300740792 572235948 /nfs/dbraw/zinc/23/59/48/572235948.db2.gz AMXVPWKKDMFNHF-RNFRBKRXSA-N 0 0 162.179 1.969 10 30 ADEERN C=C[C@H](NN)[C@@H](C)CSC 300759655 572236031 /nfs/dbraw/zinc/23/60/31/572236031.db2.gz LSYXJFPPCHNXKR-BQBZGAKWSA-N 0 0 160.286 1.003 10 30 ADEERN C#CCCN1CCc2ccccc2C1=O 70536753 572236044 /nfs/dbraw/zinc/23/60/44/572236044.db2.gz UGOOQGPIRVCUEH-UHFFFAOYSA-N 0 0 199.253 1.708 10 30 ADEERN CCCO[C@@H]1CCCN(CCC#N)C1 42422232 572236185 /nfs/dbraw/zinc/23/61/85/572236185.db2.gz CPUMDLAENOFHHD-LLVKDONJSA-N 0 0 196.294 1.791 10 30 ADEERN C=CC[C@H]([NH3+])c1cc(C)n(C)n1 300750377 572236245 /nfs/dbraw/zinc/23/62/45/572236245.db2.gz GIMFZZOLBDGCSX-QMMMGPOBSA-N 0 0 165.240 1.304 10 30 ADEERN CCCO[C@H]1CCCN(CC#N)C1 42422219 572236267 /nfs/dbraw/zinc/23/62/67/572236267.db2.gz KZDRLKGKWBJIMC-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN CCCO[C@@H]1CCCN(CC#N)C1 42422218 572236277 /nfs/dbraw/zinc/23/62/77/572236277.db2.gz KZDRLKGKWBJIMC-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN C=CCN[C@@](C)(C#N)C(F)(F)F 235691555 572236291 /nfs/dbraw/zinc/23/62/91/572236291.db2.gz HISRLYZAJNKSHE-LURJTMIESA-N 0 0 178.157 1.607 10 30 ADEERN CCCS[C@H](CC)/C(N)=N/O 43542173 572236563 /nfs/dbraw/zinc/23/65/63/572236563.db2.gz DGUYUXWRUIGNIU-ZCFIWIBFSA-N 0 0 176.285 1.655 10 30 ADEERN CC[C@@H](OC(C)(C)CC)/C(N)=N/O 43541316 572236859 /nfs/dbraw/zinc/23/68/59/572236859.db2.gz JFWXMQNVEBEOSR-SSDOTTSWSA-N 0 0 188.271 1.717 10 30 ADEERN Cn1c(N)c(C#N)c2c1CCCC2 144794436 572236874 /nfs/dbraw/zinc/23/68/74/572236874.db2.gz CNJZUBKAJLXKHS-UHFFFAOYSA-N 0 0 175.235 1.358 10 30 ADEERN CCCCO[C@H](CC)/C(N)=N/O 43541531 572236882 /nfs/dbraw/zinc/23/68/82/572236882.db2.gz ONWHCHNLLDHNIX-SSDOTTSWSA-N 0 0 174.244 1.328 10 30 ADEERN C=C/C=C\COCC#CCCCO 222705790 572237003 /nfs/dbraw/zinc/23/70/03/572237003.db2.gz CBPHDJNESJIUNZ-CLTKARDFSA-N 0 0 180.247 1.521 10 30 ADEERN CC[C@@H](OCCC(C)C)/C(N)=N/O 43540942 572237228 /nfs/dbraw/zinc/23/72/28/572237228.db2.gz WPWJDLYKOWNUSH-MRVPVSSYSA-N 0 0 188.271 1.574 10 30 ADEERN CC(C)CCc1nnc(CC#N)[nH]1 70584239 572237441 /nfs/dbraw/zinc/23/74/41/572237441.db2.gz WCKVUUVFANCDCQ-UHFFFAOYSA-N 0 0 178.239 1.459 10 30 ADEERN CC[C@@H](SCC(C)C)/C(N)=N/O 43542189 572237481 /nfs/dbraw/zinc/23/74/81/572237481.db2.gz GQKOOJXGNWPTEL-SSDOTTSWSA-N 0 0 190.312 1.901 10 30 ADEERN CC[C@H](OCC(C)C)/C(N)=N/O 43540939 572237638 /nfs/dbraw/zinc/23/76/38/572237638.db2.gz YNHFULFSYVFOMP-ZETCQYMHSA-N 0 0 174.244 1.184 10 30 ADEERN CC[C@@H](OCc1ccco1)/C(N)=N/O 43540902 572237818 /nfs/dbraw/zinc/23/78/18/572237818.db2.gz YHDXHAVKJPDMFM-MRVPVSSYSA-N 0 0 198.222 1.321 10 30 ADEERN CCc1nccn1[C@H](CC)/C(N)=N/O 43540746 572237889 /nfs/dbraw/zinc/23/78/89/572237889.db2.gz HJKMPLUWIKGLJV-SSDOTTSWSA-N 0 0 196.254 1.143 10 30 ADEERN CC[C@@H](Oc1ccccc1)/C(N)=N/O 43540822 572238176 /nfs/dbraw/zinc/23/81/76/572238176.db2.gz KTLJSAOXKRDUPU-SECBINFHSA-N 0 0 194.234 1.590 10 30 ADEERN CC[C@@H](OCC(C)C)/C(N)=N/O 43540940 572238391 /nfs/dbraw/zinc/23/83/91/572238391.db2.gz YNHFULFSYVFOMP-SSDOTTSWSA-N 0 0 174.244 1.184 10 30 ADEERN N#Cc1cccc2oncc12 21020347 572238516 /nfs/dbraw/zinc/23/85/16/572238516.db2.gz ZHYJWLPSVGQEEY-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN CCCCO[C@@H](CC)/C(N)=N/O 43541530 572238520 /nfs/dbraw/zinc/23/85/20/572238520.db2.gz ONWHCHNLLDHNIX-ZETCQYMHSA-N 0 0 174.244 1.328 10 30 ADEERN CCCCCO[C@H](CC)/C(N)=N/O 43541547 572238643 /nfs/dbraw/zinc/23/86/43/572238643.db2.gz VRKGFIPQKBCAQT-MRVPVSSYSA-N 0 0 188.271 1.718 10 30 ADEERN C=CCOC(=O)N(C)Cc1cn[nH]c1 70587724 572239224 /nfs/dbraw/zinc/23/92/24/572239224.db2.gz XDNDXXXHSNUNSA-UHFFFAOYSA-N 0 0 195.222 1.164 10 30 ADEERN Cc1ccnc(-c2n[nH]c(CC#N)n2)c1 70584254 572238778 /nfs/dbraw/zinc/23/87/78/572238778.db2.gz RLQLATCLYXYERJ-UHFFFAOYSA-N 0 0 199.217 1.241 10 30 ADEERN CC(C)(C)C#CC[C@H]1COCC[C@H]1O 300756341 572239226 /nfs/dbraw/zinc/23/92/26/572239226.db2.gz MRCRWOMRUYLRIH-WDEREUQCSA-N 0 0 196.290 1.823 10 30 ADEERN CC[C@H](OCc1ccco1)/C(N)=N/O 43540901 572238820 /nfs/dbraw/zinc/23/88/20/572238820.db2.gz YHDXHAVKJPDMFM-QMMMGPOBSA-N 0 0 198.222 1.321 10 30 ADEERN CC[C@H](OCCC(C)C)/C(N)=N/O 43540941 572238843 /nfs/dbraw/zinc/23/88/43/572238843.db2.gz WPWJDLYKOWNUSH-QMMMGPOBSA-N 0 0 188.271 1.574 10 30 ADEERN CC[C@H](OC(C)(C)CC)/C(N)=N/O 43541315 572238867 /nfs/dbraw/zinc/23/88/67/572238867.db2.gz JFWXMQNVEBEOSR-ZETCQYMHSA-N 0 0 188.271 1.717 10 30 ADEERN Cc1cccc(-c2n[nH]c(CC#N)n2)n1 70584208 572238879 /nfs/dbraw/zinc/23/88/79/572238879.db2.gz FUQSIWWXWHQJGM-UHFFFAOYSA-N 0 0 199.217 1.241 10 30 ADEERN COC(=O)c1ccc(/C=C/C(C)=O)o1 70586439 572238886 /nfs/dbraw/zinc/23/88/86/572238886.db2.gz RSRPMJCRXCCSSE-ONEGZZNKSA-N 0 0 194.186 1.668 10 30 ADEERN CC[C@H](OC(C)(C)C)/C(N)=N/O 43541277 572238937 /nfs/dbraw/zinc/23/89/37/572238937.db2.gz BGJHCPQCQHJGIU-LURJTMIESA-N 0 0 174.244 1.327 10 30 ADEERN CCCS[C@@H](CC)/C(N)=N/O 43542172 572238939 /nfs/dbraw/zinc/23/89/39/572238939.db2.gz DGUYUXWRUIGNIU-LURJTMIESA-N 0 0 176.285 1.655 10 30 ADEERN C=CCOC(=O)NC1(CO)CCCC1 70587687 572239147 /nfs/dbraw/zinc/23/91/47/572239147.db2.gz XKCKDTYBCYQBOT-UHFFFAOYSA-N 0 0 199.250 1.204 10 30 ADEERN C=CCOC(=O)N1CCCC[C@@H]1CO 70587655 572239331 /nfs/dbraw/zinc/23/93/31/572239331.db2.gz IZBCBRJBNUHVOP-SECBINFHSA-N 0 0 199.250 1.156 10 30 ADEERN CCc1nccn1[C@@H](CC)/C(N)=N/O 43540745 572239502 /nfs/dbraw/zinc/23/95/02/572239502.db2.gz HJKMPLUWIKGLJV-ZETCQYMHSA-N 0 0 196.254 1.143 10 30 ADEERN CC[C@H](Oc1ccccc1)/C(N)=N/O 43540821 572239534 /nfs/dbraw/zinc/23/95/34/572239534.db2.gz KTLJSAOXKRDUPU-VIFPVBQESA-N 0 0 194.234 1.590 10 30 ADEERN CC[C@H](SCC(C)C)/C(N)=N/O 43542188 572239585 /nfs/dbraw/zinc/23/95/85/572239585.db2.gz GQKOOJXGNWPTEL-ZETCQYMHSA-N 0 0 190.312 1.901 10 30 ADEERN C=CCOC(=O)N1CCC[C@@H](CO)C1 70587660 572239627 /nfs/dbraw/zinc/23/96/27/572239627.db2.gz HWWKDAQEABSXOD-SECBINFHSA-N 0 0 199.250 1.013 10 30 ADEERN C=CCOC(=O)N(CCC)CCO 70587669 572239652 /nfs/dbraw/zinc/23/96/52/572239652.db2.gz VFWFAOZFBKKQGS-UHFFFAOYSA-N 0 0 187.239 1.013 10 30 ADEERN C=CCCCNCC(=O)OCC 70591688 572240027 /nfs/dbraw/zinc/24/00/27/572240027.db2.gz OIVIZBSSKKRYJY-UHFFFAOYSA-N 0 0 171.240 1.105 10 30 ADEERN C=CCCNCc1nc(C)no1 70591768 572239766 /nfs/dbraw/zinc/23/97/66/572239766.db2.gz IIGGRRTYMCTTCI-UHFFFAOYSA-N 0 0 167.212 1.044 10 30 ADEERN CC(C)CCCO[C@@H](C)/C(N)=N/O 43516781 572239918 /nfs/dbraw/zinc/23/99/18/572239918.db2.gz YWBVLVGGUMVERM-QMMMGPOBSA-N 0 0 188.271 1.574 10 30 ADEERN C#C[C@H](O)[C@H](OCOC)C(C)(C)C 223119179 572239936 /nfs/dbraw/zinc/23/99/36/572239936.db2.gz NTWJTGUMRMKOSK-IUCAKERBSA-N 0 0 186.251 1.016 10 30 ADEERN C=CCOC(=O)N[C@H]1CCCC[C@H]1O 70587683 572239973 /nfs/dbraw/zinc/23/99/73/572239973.db2.gz UQOISHGKTQSRAI-DTWKUNHWSA-N 0 0 199.250 1.202 10 30 ADEERN C=CCOC(=O)N[C@@H]1CCCC[C@@H]1O 70587682 572240002 /nfs/dbraw/zinc/24/00/02/572240002.db2.gz UQOISHGKTQSRAI-BDAKNGLRSA-N 0 0 199.250 1.202 10 30 ADEERN CCC(C)(C)O[C@H](C)/C(N)=N/O 43516786 572240143 /nfs/dbraw/zinc/24/01/43/572240143.db2.gz XYFDGINDULOLBO-ZCFIWIBFSA-N 0 0 174.244 1.327 10 30 ADEERN C=CCOC(=O)N1CCC[C@H](CO)C1 70587659 572240169 /nfs/dbraw/zinc/24/01/69/572240169.db2.gz HWWKDAQEABSXOD-VIFPVBQESA-N 0 0 199.250 1.013 10 30 ADEERN C=CCOC(=O)NCc1c[nH]nc1C 70587706 572240198 /nfs/dbraw/zinc/24/01/98/572240198.db2.gz CSVDSIAJFCSJKH-UHFFFAOYSA-N 0 0 195.222 1.130 10 30 ADEERN C=CCN1CCC(=O)[C@]1(C)C(F)F 712023167 572240222 /nfs/dbraw/zinc/24/02/22/572240222.db2.gz PUKFBPHBUKKRMM-SECBINFHSA-N 0 0 189.205 1.471 10 30 ADEERN C=CCN1CCC(=O)[C@@]1(C)C(F)F 712023175 572240429 /nfs/dbraw/zinc/24/04/29/572240429.db2.gz PUKFBPHBUKKRMM-VIFPVBQESA-N 0 0 189.205 1.471 10 30 ADEERN C#CCCN1CCCSC1 687798393 572240430 /nfs/dbraw/zinc/24/04/30/572240430.db2.gz DDGNXDZGRNBALT-UHFFFAOYSA-N 0 0 155.266 1.406 10 30 ADEERN CCCCCO[C@@H](C)/C(N)=N/O 43516905 572240717 /nfs/dbraw/zinc/24/07/17/572240717.db2.gz PUGVDOSATLNKOG-ZETCQYMHSA-N 0 0 174.244 1.328 10 30 ADEERN CCN([C@@H](C)C#N)[C@H](C)COC 43522402 572240860 /nfs/dbraw/zinc/24/08/60/572240860.db2.gz VSWJOOVCJUZWCK-DTWKUNHWSA-N 0 0 170.256 1.255 10 30 ADEERN CC(=O)C1=CC[C@H]2O[C@H]2C1 21161414 572240867 /nfs/dbraw/zinc/24/08/67/572240867.db2.gz XZYQFZBGFPVOEF-SFYZADRCSA-N 0 0 138.166 1.063 10 30 ADEERN CC(C)CCCO[C@H](C)/C(N)=N/O 43516783 572240880 /nfs/dbraw/zinc/24/08/80/572240880.db2.gz YWBVLVGGUMVERM-MRVPVSSYSA-N 0 0 188.271 1.574 10 30 ADEERN C=C(Cc1ccco1)C(=O)OC 88263199 572241080 /nfs/dbraw/zinc/24/10/80/572241080.db2.gz FYASOMDLLNHFJS-UHFFFAOYSA-N 0 0 166.176 1.551 10 30 ADEERN CCCCCCO[C@H](C)/C(N)=N/O 43516793 572241310 /nfs/dbraw/zinc/24/13/10/572241310.db2.gz VDKPEIVWGJVWDO-MRVPVSSYSA-N 0 0 188.271 1.718 10 30 ADEERN CC(C)CCO[C@H](C)/C(N)=N/O 43516587 572241404 /nfs/dbraw/zinc/24/14/04/572241404.db2.gz RTUUMVRQNXAGPW-SSDOTTSWSA-N 0 0 174.244 1.184 10 30 ADEERN CC(C)CCO[C@@H](C)/C(N)=N/O 43516586 572241424 /nfs/dbraw/zinc/24/14/24/572241424.db2.gz RTUUMVRQNXAGPW-ZETCQYMHSA-N 0 0 174.244 1.184 10 30 ADEERN C[C@H](C#N)NCC1(C2CC2)CC1 235210480 572241426 /nfs/dbraw/zinc/24/14/26/572241426.db2.gz USDRXONWOIPSAQ-MRVPVSSYSA-N 0 0 164.252 1.678 10 30 ADEERN CCCCCCO[C@@H](C)/C(N)=N/O 43516792 572241583 /nfs/dbraw/zinc/24/15/83/572241583.db2.gz VDKPEIVWGJVWDO-QMMMGPOBSA-N 0 0 188.271 1.718 10 30 ADEERN CCCCS[C@@H](C)/C(N)=N/O 43517370 572241749 /nfs/dbraw/zinc/24/17/49/572241749.db2.gz XAWRGNWLQYWYGL-LURJTMIESA-N 0 0 176.285 1.655 10 30 ADEERN C#C[C@@H](O)[C@H](CC(C)C)OCOC 223118867 572241776 /nfs/dbraw/zinc/24/17/76/572241776.db2.gz QDKCUKOJGZRHFX-ZJUUUORDSA-N 0 0 186.251 1.016 10 30 ADEERN CCC(C)(C)O[C@@H](C)/C(N)=N/O 43516784 572241803 /nfs/dbraw/zinc/24/18/03/572241803.db2.gz XYFDGINDULOLBO-LURJTMIESA-N 0 0 174.244 1.327 10 30 ADEERN CCCCS[C@H](C)/C(N)=N/O 43517372 572241935 /nfs/dbraw/zinc/24/19/35/572241935.db2.gz XAWRGNWLQYWYGL-ZCFIWIBFSA-N 0 0 176.285 1.655 10 30 ADEERN CCCCCO[C@H](C)/C(N)=N/O 43516907 572241962 /nfs/dbraw/zinc/24/19/62/572241962.db2.gz PUGVDOSATLNKOG-SSDOTTSWSA-N 0 0 174.244 1.328 10 30 ADEERN C=C(C)CCN[C@H](C#N)CC 387497813 572242276 /nfs/dbraw/zinc/24/22/76/572242276.db2.gz XGFCLNACQARWTP-VIFPVBQESA-N 0 0 152.241 1.844 10 30 ADEERN CCC[C@H](C)N(C)C[C@](C)(N)C#N 45176400 572242330 /nfs/dbraw/zinc/24/23/30/572242330.db2.gz PNYDSKPGWKKEAA-VHSXEESVSA-N 0 0 183.299 1.348 10 30 ADEERN C[C@@H](C#N)NCCCC(C)(C)CO 393369977 572243363 /nfs/dbraw/zinc/24/33/63/572243363.db2.gz DNJXSXWVNYJLKA-VIFPVBQESA-N 0 0 184.283 1.287 10 30 ADEERN CCCN(CC#N)C[C@@H]1CCCO1 45092595 572242376 /nfs/dbraw/zinc/24/23/76/572242376.db2.gz FRASDAUOWGXWOU-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN CCCN(CC#N)C[C@H]1CCCO1 45092596 572242380 /nfs/dbraw/zinc/24/23/80/572242380.db2.gz FRASDAUOWGXWOU-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN C=C(Cl)CN[C@H](C)c1ccnn1C 235212353 572242442 /nfs/dbraw/zinc/24/24/42/572242442.db2.gz CILAHBTZLHMVRN-MRVPVSSYSA-N 0 0 199.685 1.823 10 30 ADEERN CC=NNC(=S)NC(C)(C)C 393370206 572242515 /nfs/dbraw/zinc/24/25/15/572242515.db2.gz OGQMENKHENZACZ-UHFFFAOYSA-N 0 0 173.285 1.255 10 30 ADEERN CCCN(CC#N)[C@@H]1CCC[C@@H]1O 45092686 572242581 /nfs/dbraw/zinc/24/25/81/572242581.db2.gz VWWLPQFZULRUPB-ZJUUUORDSA-N 0 0 182.267 1.135 10 30 ADEERN C=CCCCN(C)C(=O)CC[C@H](C)O 220315654 572242601 /nfs/dbraw/zinc/24/26/01/572242601.db2.gz AKDJWZGMHLRQLM-JTQLQIEISA-N 0 0 199.294 1.572 10 30 ADEERN CC(C)C[C@@H](C)N(C)C[C@](C)(N)C#N 45177678 572242604 /nfs/dbraw/zinc/24/26/04/572242604.db2.gz JJDNZYYNVYXPGG-GHMZBOCLSA-N 0 0 197.326 1.594 10 30 ADEERN CCCN(CC#N)C[C@@H]1CCOC1 45092713 572242675 /nfs/dbraw/zinc/24/26/75/572242675.db2.gz HZMMMFCQZOHLFD-JTQLQIEISA-N 0 0 182.267 1.258 10 30 ADEERN CCCN(CC#N)C[C@H]1CCOC1 45092714 572242678 /nfs/dbraw/zinc/24/26/78/572242678.db2.gz HZMMMFCQZOHLFD-SNVBAGLBSA-N 0 0 182.267 1.258 10 30 ADEERN CCCN(CC#N)[C@@H]1CCCC[C@@H]1O 45092691 572242725 /nfs/dbraw/zinc/24/27/25/572242725.db2.gz HLLXLLSSPIZQLC-MNOVXSKESA-N 0 0 196.294 1.525 10 30 ADEERN CCCN(CC#N)[C@H]1CCC[C@@H]1O 45092687 572242752 /nfs/dbraw/zinc/24/27/52/572242752.db2.gz VWWLPQFZULRUPB-UWVGGRQHSA-N 0 0 182.267 1.135 10 30 ADEERN C#CCN1CCC(=O)[C@]1(C)[C@@H](C)CC 712032866 572242763 /nfs/dbraw/zinc/24/27/63/572242763.db2.gz KOWGBOSALRAHEH-JQWIXIFHSA-N 0 0 193.290 1.699 10 30 ADEERN C=C[C@@H](C)NOCC(F)(F)F 235211331 572243002 /nfs/dbraw/zinc/24/30/02/572243002.db2.gz SEBXEHMINRETSA-RXMQYKEDSA-N 0 0 169.146 1.644 10 30 ADEERN CCCN(CC#N)[C@H]1CCCC[C@@H]1O 45092692 572243121 /nfs/dbraw/zinc/24/31/21/572243121.db2.gz HLLXLLSSPIZQLC-QWRGUYRKSA-N 0 0 196.294 1.525 10 30 ADEERN C#CCN1CCC(=O)[C@]1(C)[C@H](C)CC 712032868 572243135 /nfs/dbraw/zinc/24/31/35/572243135.db2.gz KOWGBOSALRAHEH-PWSUYJOCSA-N 0 0 193.290 1.699 10 30 ADEERN CC[C@H](C)CN(C)C[C@](C)(N)C#N 45176102 572243263 /nfs/dbraw/zinc/24/32/63/572243263.db2.gz BLIAHKJCLUABAZ-VHSXEESVSA-N 0 0 183.299 1.205 10 30 ADEERN C[C@H](N(C)C[C@](C)(N)C#N)C(C)(C)C 45176888 572243389 /nfs/dbraw/zinc/24/33/89/572243389.db2.gz KJJNBASBSLWMQV-GXSJLCMTSA-N 0 0 197.326 1.594 10 30 ADEERN C#CCN1CCC(=O)[C@@]1(C)[C@H](C)CC 712032870 572243434 /nfs/dbraw/zinc/24/34/34/572243434.db2.gz KOWGBOSALRAHEH-ZYHUDNBSSA-N 0 0 193.290 1.699 10 30 ADEERN CC(C)C[C@H](C)N(C)C[C@](C)(N)C#N 45177680 572243510 /nfs/dbraw/zinc/24/35/10/572243510.db2.gz JJDNZYYNVYXPGG-WDEREUQCSA-N 0 0 197.326 1.594 10 30 ADEERN CC[C@@H](C)CN(C)C[C@](C)(N)C#N 45176100 572243594 /nfs/dbraw/zinc/24/35/94/572243594.db2.gz BLIAHKJCLUABAZ-NXEZZACHSA-N 0 0 183.299 1.205 10 30 ADEERN COC[C@H](C)N(C)C(=O)C(C)(C)C#N 44352070 572243625 /nfs/dbraw/zinc/24/36/25/572243625.db2.gz GOKFIIKYUFBPCU-QMMMGPOBSA-N 0 0 198.266 1.029 10 30 ADEERN C[C@H](C#N)NCCCC(C)(C)CO 393369974 572243916 /nfs/dbraw/zinc/24/39/16/572243916.db2.gz DNJXSXWVNYJLKA-SECBINFHSA-N 0 0 184.283 1.287 10 30 ADEERN CCC[C@@H](C)N(C)C[C@](C)(N)C#N 45176398 572243919 /nfs/dbraw/zinc/24/39/19/572243919.db2.gz PNYDSKPGWKKEAA-NXEZZACHSA-N 0 0 183.299 1.348 10 30 ADEERN C/C=C/CN(CC#N)CCC 45092463 572243969 /nfs/dbraw/zinc/24/39/69/572243969.db2.gz YPJWNYKCXQHABW-HWKANZROSA-N 0 0 152.241 1.798 10 30 ADEERN C#CCN1CCC(=O)[C@@]1(C)[C@@H](C)CC 712032864 572244009 /nfs/dbraw/zinc/24/40/09/572244009.db2.gz KOWGBOSALRAHEH-CMPLNLGQSA-N 0 0 193.290 1.699 10 30 ADEERN C=CCCCN(C)C(=O)CC[C@@H](C)O 220315577 572244076 /nfs/dbraw/zinc/24/40/76/572244076.db2.gz AKDJWZGMHLRQLM-SNVBAGLBSA-N 0 0 199.294 1.572 10 30 ADEERN C[C@@H](N(C)C[C@](C)(N)C#N)C(C)(C)C 45176890 572244090 /nfs/dbraw/zinc/24/40/90/572244090.db2.gz KJJNBASBSLWMQV-MWLCHTKSSA-N 0 0 197.326 1.594 10 30 ADEERN COC[C@@H](C)N(C)C(=O)C(C)(C)C#N 44352072 572244283 /nfs/dbraw/zinc/24/42/83/572244283.db2.gz GOKFIIKYUFBPCU-MRVPVSSYSA-N 0 0 198.266 1.029 10 30 ADEERN N#CCCOCCOCCOC1CC1 712036165 572244532 /nfs/dbraw/zinc/24/45/32/572244532.db2.gz GEVFLMHYQUPXPU-UHFFFAOYSA-N 0 0 199.250 1.112 10 30 ADEERN CC[C@@H]1CCCC[C@@H]1OC[C@H](N)C#N 45324969 572244731 /nfs/dbraw/zinc/24/47/31/572244731.db2.gz GRQMCMPTNCIMNS-MXWKQRLJSA-N 0 0 196.294 1.823 10 30 ADEERN CC[C@@H](C#N)[C@H](O)C1CC1 21371786 572244750 /nfs/dbraw/zinc/24/47/50/572244750.db2.gz NSHFYMLQNSXAHE-XPUUQOCRSA-N 0 0 139.198 1.307 10 30 ADEERN CC[C@H](C#N)N(C)C1CC1 21372314 572244814 /nfs/dbraw/zinc/24/48/14/572244814.db2.gz FFUKBXXWXSMAPZ-SSDOTTSWSA-N 0 0 138.214 1.383 10 30 ADEERN C#C[C@@H](C)[NH2+]Cc1occc1C(=O)[O-] 235214363 572245013 /nfs/dbraw/zinc/24/50/13/572245013.db2.gz RAFGIQFQBLYPSZ-SSDOTTSWSA-N 0 0 193.202 1.089 10 30 ADEERN CN(C)/C=C1\COC2(CCCC2)C1=O 725343753 572245025 /nfs/dbraw/zinc/24/50/25/572245025.db2.gz BAJYJKAQWMQIEY-VQHVLOKHSA-N 0 0 195.262 1.344 10 30 ADEERN CC#C/C=C\CCCCO 223384113 572245032 /nfs/dbraw/zinc/24/50/32/572245032.db2.gz IVPLRVGQINHCFM-PLNGDYQASA-N 0 0 138.210 1.729 10 30 ADEERN CC(C)C[C@H](C)N(C)C[C@H](N)C#N 45318641 572245053 /nfs/dbraw/zinc/24/50/53/572245053.db2.gz PPUHCRZFNKXKQC-VHSXEESVSA-N 0 0 183.299 1.204 10 30 ADEERN C=C[C@@H](C)NCc1noc(C)n1 235213157 572245067 /nfs/dbraw/zinc/24/50/67/572245067.db2.gz VWSBGVZHWILOHI-ZCFIWIBFSA-N 0 0 167.212 1.042 10 30 ADEERN CC[C@@H](C#N)C(=O)C1CC1 21378245 572245139 /nfs/dbraw/zinc/24/51/39/572245139.db2.gz APCFUJQOWFOCPR-LURJTMIESA-N 0 0 137.182 1.515 10 30 ADEERN CC[C@H](C#N)[C@H](O)C1CC1 21371790 572245153 /nfs/dbraw/zinc/24/51/53/572245153.db2.gz NSHFYMLQNSXAHE-SVRRBLITSA-N 0 0 139.198 1.307 10 30 ADEERN CC[C@@H]1CCCC[C@H]1OC[C@H](N)C#N 45324975 572245237 /nfs/dbraw/zinc/24/52/37/572245237.db2.gz GRQMCMPTNCIMNS-GMTAPVOTSA-N 0 0 196.294 1.823 10 30 ADEERN CC[C@H](S)C(=O)N[C@@H](C)C(C)C 393373197 572249136 /nfs/dbraw/zinc/24/91/36/572249136.db2.gz JTJTXBUEKLRDCH-YUMQZZPRSA-N 0 0 189.324 1.856 10 30 ADEERN CC[C@@H](C#N)N(C)C1CC1 21372311 572245382 /nfs/dbraw/zinc/24/53/82/572245382.db2.gz FFUKBXXWXSMAPZ-ZETCQYMHSA-N 0 0 138.214 1.383 10 30 ADEERN C[C@H](CC#N)N(C)C1CC1 21404959 572245456 /nfs/dbraw/zinc/24/54/56/572245456.db2.gz IAGQGJSNOXHMPC-SSDOTTSWSA-N 0 0 138.214 1.383 10 30 ADEERN C/N=C1\N=C(N(C)C)c2ccccc21 223321778 572245556 /nfs/dbraw/zinc/24/55/56/572245556.db2.gz RKNFKMNGFKSEJU-BENRWUELSA-N 0 0 187.246 1.385 10 30 ADEERN CC[C@H](C#N)C(=O)C1CC1 21378248 572245772 /nfs/dbraw/zinc/24/57/72/572245772.db2.gz APCFUJQOWFOCPR-ZCFIWIBFSA-N 0 0 137.182 1.515 10 30 ADEERN Cc1ccnc(NC(=O)CS)c1 45921881 572245887 /nfs/dbraw/zinc/24/58/87/572245887.db2.gz XMUYKAVYUQUPPV-UHFFFAOYSA-N 0 0 182.248 1.258 10 30 ADEERN C[C@H](C1CC1)N(C)CC#N 21404922 572245948 /nfs/dbraw/zinc/24/59/48/572245948.db2.gz XIFVODPIHWNZTE-SSDOTTSWSA-N 0 0 138.214 1.240 10 30 ADEERN CC(C)C[C@@H](C)N(C)C[C@H](N)C#N 45318637 572245987 /nfs/dbraw/zinc/24/59/87/572245987.db2.gz PPUHCRZFNKXKQC-NXEZZACHSA-N 0 0 183.299 1.204 10 30 ADEERN C[C@@H](N(C)C[C@H](N)C#N)C(C)(C)C 45314041 572246168 /nfs/dbraw/zinc/24/61/68/572246168.db2.gz ULIZQDUZIXRQPX-RKDXNWHRSA-N 0 0 183.299 1.204 10 30 ADEERN CC[C@H](C#N)[C@@H](O)C1CC1 21371783 572246213 /nfs/dbraw/zinc/24/62/13/572246213.db2.gz NSHFYMLQNSXAHE-HTRCEHHLSA-N 0 0 139.198 1.307 10 30 ADEERN C[C@H](N(C)C[C@H](N)C#N)C(C)(C)C 45314037 572246280 /nfs/dbraw/zinc/24/62/80/572246280.db2.gz ULIZQDUZIXRQPX-DTWKUNHWSA-N 0 0 183.299 1.204 10 30 ADEERN CC[C@H]1C[C@@H](C)C(=O)N1CC#N 687714408 572246448 /nfs/dbraw/zinc/24/64/48/572246448.db2.gz MKFNMOHTLJRFJC-SFYZADRCSA-N 0 0 166.224 1.157 10 30 ADEERN CCC(CC)[C@@H]1C[C@]1(C#N)CO 224385441 572251368 /nfs/dbraw/zinc/25/13/68/572251368.db2.gz DGWSRABEJCVZIG-UWVGGRQHSA-N 0 0 167.252 1.945 10 30 ADEERN CC(C)CN[C@@H](C#N)[C@H]1CCOC1 37939170 572246625 /nfs/dbraw/zinc/24/66/25/572246625.db2.gz NWRXLYUKIISHID-UWVGGRQHSA-N 0 0 182.267 1.161 10 30 ADEERN C[C@@](C#N)(NC[C@@H]1CCCO1)C1CC1 37940033 572246658 /nfs/dbraw/zinc/24/66/58/572246658.db2.gz FZOJTHVYPWPPMI-QWRGUYRKSA-N 0 0 194.278 1.447 10 30 ADEERN CC(C)CN[C@](C)(C#N)C1CC1 37939192 572246664 /nfs/dbraw/zinc/24/66/64/572246664.db2.gz HGIKOAVDMVPCCW-SNVBAGLBSA-N 0 0 166.268 1.924 10 30 ADEERN N#CCCN1CC2(CC(F)C2)C1 687714404 572246675 /nfs/dbraw/zinc/24/66/75/572246675.db2.gz GALXBAXPOGBUCG-UHFFFAOYSA-N 0 0 168.215 1.334 10 30 ADEERN CC(C)CN[C@@H](C#N)c1cnn(C)c1 37939260 572246693 /nfs/dbraw/zinc/24/66/93/572246693.db2.gz MDVGRFKKXJATCX-JTQLQIEISA-N 0 0 192.266 1.230 10 30 ADEERN CC(C)[C@](C)(C#N)NC[C@@H]1CCCO1 37939873 572246696 /nfs/dbraw/zinc/24/66/96/572246696.db2.gz SOSCJYJLVNFISM-QWRGUYRKSA-N 0 0 196.294 1.693 10 30 ADEERN CC(C)CS[C@@H](C)C/C(N)=N\O 48258861 572246802 /nfs/dbraw/zinc/24/68/02/572246802.db2.gz SVEAKSOQRBRLDF-ZETCQYMHSA-N 0 0 190.312 1.901 10 30 ADEERN C[C@](C#N)(NC[C@H]1CCCO1)C1CC1 37940034 572246839 /nfs/dbraw/zinc/24/68/39/572246839.db2.gz FZOJTHVYPWPPMI-GHMZBOCLSA-N 0 0 194.278 1.447 10 30 ADEERN CCCS[C@H](C)C/C(N)=N\O 48258852 572246843 /nfs/dbraw/zinc/24/68/43/572246843.db2.gz OHWKYJUOIRMOPH-ZCFIWIBFSA-N 0 0 176.285 1.655 10 30 ADEERN CC(C)CN[C@@H](C#N)[C@@H]1CCOC1 37939168 572246855 /nfs/dbraw/zinc/24/68/55/572246855.db2.gz NWRXLYUKIISHID-ZJUUUORDSA-N 0 0 182.267 1.161 10 30 ADEERN CC[C@H](C#N)NC[C@H]1CCCO1 37940179 572246891 /nfs/dbraw/zinc/24/68/91/572246891.db2.gz LTSFBTLHTILPJC-RKDXNWHRSA-N 0 0 168.240 1.057 10 30 ADEERN CC(C)CN[C@H](C#N)[C@@H]1CCOC1 37939169 572246935 /nfs/dbraw/zinc/24/69/35/572246935.db2.gz NWRXLYUKIISHID-NXEZZACHSA-N 0 0 182.267 1.161 10 30 ADEERN CC[C@H](C)OCCC/C(N)=N\O 48264829 572246938 /nfs/dbraw/zinc/24/69/38/572246938.db2.gz RBTHNNUFSSJSST-ZETCQYMHSA-N 0 0 174.244 1.328 10 30 ADEERN C#CCn1c(=O)c(C)nc2ccccc21 48028193 572246970 /nfs/dbraw/zinc/24/69/70/572246970.db2.gz CHGWIDJZBJRMMI-UHFFFAOYSA-N 0 0 198.225 1.338 10 30 ADEERN C[C@](C#N)(NCC1CC1)C1CC1 37946825 572246980 /nfs/dbraw/zinc/24/69/80/572246980.db2.gz PVMSAWAJSHSUAS-SNVBAGLBSA-N 0 0 164.252 1.678 10 30 ADEERN C[C@@](C#N)(NCC1CC1)C1CC1 37946826 572247047 /nfs/dbraw/zinc/24/70/47/572247047.db2.gz PVMSAWAJSHSUAS-JTQLQIEISA-N 0 0 164.252 1.678 10 30 ADEERN CC(C)CS[C@H](C)C/C(N)=N\O 48258863 572247060 /nfs/dbraw/zinc/24/70/60/572247060.db2.gz SVEAKSOQRBRLDF-SSDOTTSWSA-N 0 0 190.312 1.901 10 30 ADEERN C[C@](C#N)(NC[C@@H]1CCCO1)C1CC1 37940032 572247220 /nfs/dbraw/zinc/24/72/20/572247220.db2.gz FZOJTHVYPWPPMI-WDEREUQCSA-N 0 0 194.278 1.447 10 30 ADEERN CC[C@@](C)(C#N)NC[C@@H]1CCCO1 37940208 572247326 /nfs/dbraw/zinc/24/73/26/572247326.db2.gz LCUYCHZZLSTYGB-UWVGGRQHSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@H](C)OCCC/C(N)=N\O 48264827 572247336 /nfs/dbraw/zinc/24/73/36/572247336.db2.gz RBTHNNUFSSJSST-SSDOTTSWSA-N 0 0 174.244 1.328 10 30 ADEERN CC(C)CN[C@@](C)(C#N)C1CC1 37939191 572247376 /nfs/dbraw/zinc/24/73/76/572247376.db2.gz HGIKOAVDMVPCCW-JTQLQIEISA-N 0 0 166.268 1.924 10 30 ADEERN CC(C)[C@@](C)(C#N)NCC1CC1 37946723 572247510 /nfs/dbraw/zinc/24/75/10/572247510.db2.gz PVKRKCYJNQWJDA-SNVBAGLBSA-N 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/nfs/dbraw/zinc/32/80/21/572328021.db2.gz YJKKCWSKBDQILW-SNVBAGLBSA-N 0 0 193.225 1.830 10 30 ADEERN C=C/C=C/CC[C@](C)(O)CC=O 713675212 572328614 /nfs/dbraw/zinc/32/86/14/572328614.db2.gz VRAWHYMXHJJVEQ-YEZKRMTDSA-N 0 0 168.236 1.849 10 30 ADEERN CCCCCCC(C=O)(CO)CO 238198010 572328105 /nfs/dbraw/zinc/32/81/05/572328105.db2.gz IXOROXLAIWGEDD-UHFFFAOYSA-N 0 0 188.267 1.127 10 30 ADEERN C=CC#CCO/C(C=C)=C\CO 307976772 572328182 /nfs/dbraw/zinc/32/81/82/572328182.db2.gz IUZIERROJACLNQ-YFHOEESVSA-N 0 0 164.204 1.255 10 30 ADEERN CCCCCCC#C[C@](C)(O)CO 238194132 572328201 /nfs/dbraw/zinc/32/82/01/572328201.db2.gz LGSFCBAKGNRTON-NSHDSACASA-N 0 0 184.279 1.704 10 30 ADEERN C=C[C@@H](C)NC(=O)CCSCC 307976621 572328220 /nfs/dbraw/zinc/32/82/20/572328220.db2.gz LRDFQEGIAASCII-MRVPVSSYSA-N 0 0 187.308 1.820 10 30 ADEERN CCOCCCN1CCC[C@@H]1C#N 83551284 572328423 /nfs/dbraw/zinc/32/84/23/572328423.db2.gz OBRFWKVWBCDIEB-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN C#CCCC(=O)[C@@H]1CCOC[C@H]1C 300943093 572328460 /nfs/dbraw/zinc/32/84/60/572328460.db2.gz DTQIGWILBDHMSQ-NXEZZACHSA-N 0 0 180.247 1.642 10 30 ADEERN CCOCCCN1CCCC[C@H]1C#N 83551291 572328489 /nfs/dbraw/zinc/32/84/89/572328489.db2.gz KSFUMHZOMSZSFD-NSHDSACASA-N 0 0 196.294 1.791 10 30 ADEERN CCOCCCN1CCCC[C@@H]1C#N 83551288 572328508 /nfs/dbraw/zinc/32/85/08/572328508.db2.gz KSFUMHZOMSZSFD-LLVKDONJSA-N 0 0 196.294 1.791 10 30 ADEERN CC(C)(C)C[C@H](C#N)C=O 59857273 572328550 /nfs/dbraw/zinc/32/85/50/572328550.db2.gz SKMBDQCDQIFBDK-SSDOTTSWSA-N 0 0 139.198 1.761 10 30 ADEERN C#CCCn1c(C(=O)OC)cnc1C 83534372 572328559 /nfs/dbraw/zinc/32/85/59/572328559.db2.gz CFVBWSVSCRFDRU-UHFFFAOYSA-N 0 0 192.218 1.001 10 30 ADEERN CCOCCCN1CCC[C@H](C#N)C1 83551293 572328592 /nfs/dbraw/zinc/32/85/92/572328592.db2.gz CYQXAFCJGQJMBC-LLVKDONJSA-N 0 0 196.294 1.649 10 30 ADEERN CC#CCCC(=O)c1cncnc1C 307049611 572328594 /nfs/dbraw/zinc/32/85/94/572328594.db2.gz GVDHDOHULVKLJW-UHFFFAOYSA-N 0 0 188.230 1.771 10 30 ADEERN COCCN[C@]1(C#N)CCCC1(C)C 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/nfs/dbraw/zinc/32/94/83/572329483.db2.gz HKHZDSGVWFWIOC-SECBINFHSA-N 0 0 199.319 1.917 10 30 ADEERN CCOCCCN(CCC#N)C1CC1 83551273 572329500 /nfs/dbraw/zinc/32/95/00/572329500.db2.gz DYQXLTHEOZDGTH-UHFFFAOYSA-N 0 0 196.294 1.791 10 30 ADEERN CC#CC[C@@H]1O[C@H](C)[C@H](O)C[C@H]1C 307049329 572329505 /nfs/dbraw/zinc/32/95/05/572329505.db2.gz GSRFSMGVWLZNIR-DBIOUOCHSA-N 0 0 182.263 1.574 10 30 ADEERN Nc1cccc(COC[C@@H]2CO2)c1 238628453 572329526 /nfs/dbraw/zinc/32/95/26/572329526.db2.gz MCTZSPZUNCYQMG-SNVBAGLBSA-N 0 0 179.219 1.184 10 30 ADEERN C#CCCO/C(=C/CO)C(F)(F)F 238628356 572329586 /nfs/dbraw/zinc/32/95/86/572329586.db2.gz DVDVJHQSZCBDSU-QPJJXVBHSA-N 0 0 194.152 1.465 10 30 ADEERN C=CCC(C#N)(CC=C)C(N)=O 238621806 572329594 /nfs/dbraw/zinc/32/95/94/572329594.db2.gz MEPYBIAIHVWLGV-UHFFFAOYSA-N 0 0 164.208 1.134 10 30 ADEERN C=C[C@H]1C=CC[C@H]1CO 307003475 572329616 /nfs/dbraw/zinc/32/96/16/572329616.db2.gz CADGIHHEQGKAOT-YUMQZZPRSA-N 0 0 124.183 1.357 10 30 ADEERN C=C[C@@H](O)c1csc(CC)n1 307028445 572329645 /nfs/dbraw/zinc/32/96/45/572329645.db2.gz KUXMKJIYYKGDJW-SSDOTTSWSA-N 0 0 169.249 1.925 10 30 ADEERN C=C[C@@H](NN)[C@@H]1CCCC(F)(F)C1 300938315 572329664 /nfs/dbraw/zinc/32/96/64/572329664.db2.gz RWMWTDMJQFMUOW-HTQZYQBOSA-N 0 0 190.237 1.830 10 30 ADEERN CC(=O)/C=C\c1cccc(O)c1N 307979122 572329666 /nfs/dbraw/zinc/32/96/66/572329666.db2.gz BRZNEDUKJAEYHG-WAYWQWQTSA-N 0 0 177.203 1.577 10 30 ADEERN C=CCC[C@@H](CO)OC(C)C 238203076 572331116 /nfs/dbraw/zinc/33/11/16/572331116.db2.gz LTDWTKOFMUXJMF-VIFPVBQESA-N 0 0 158.241 1.739 10 30 ADEERN C#CCCOc1nccc(Cl)n1 307075850 572330605 /nfs/dbraw/zinc/33/06/05/572330605.db2.gz CLEBVJIIYXKOTB-UHFFFAOYSA-N 0 0 182.610 1.532 10 30 ADEERN COC(=O)[C@@H](C#N)[C@H]1CCCC(=O)C1 687822736 572329722 /nfs/dbraw/zinc/32/97/22/572329722.db2.gz FMGGUYSRUITWRG-CBAPKCEASA-N 0 0 195.218 1.058 10 30 ADEERN CCC(=O)C=C(O)C(=O)CC(C)C 238202213 572329785 /nfs/dbraw/zinc/32/97/85/572329785.db2.gz SDXQDMHQNXWEBC-JTQLQIEISA-N 0 0 184.235 1.252 10 30 ADEERN C#CC(=O)N(C)[C@@H]1CCC[C@H]1SC 307033530 572329798 /nfs/dbraw/zinc/32/97/98/572329798.db2.gz RTDVJSVBGFBXEM-RKDXNWHRSA-N 0 0 197.303 1.362 10 30 ADEERN C=CC[C@H](C(C)=O)C(=O)C(C)C 238202518 572329803 /nfs/dbraw/zinc/32/98/03/572329803.db2.gz OHQXHKIEWZZIDC-SECBINFHSA-N 0 0 168.236 1.993 10 30 ADEERN C#CCCCCCCNC=O 238627981 572329804 /nfs/dbraw/zinc/32/98/04/572329804.db2.gz PPSCZTCKQGFSLF-UHFFFAOYSA-N 0 0 153.225 1.316 10 30 ADEERN C=C(C[N@H+]1CC[C@H](C)[C@H]1C)C(=O)[O-] 307090050 572329872 /nfs/dbraw/zinc/32/98/72/572329872.db2.gz VWZWTAQNAJSBEF-IONNQARKSA-N 0 0 183.251 1.358 10 30 ADEERN C=C/C=C(\C)CC[C@H]1O[C@@H]1CO 205851142 572329901 /nfs/dbraw/zinc/32/99/01/572329901.db2.gz LCYXSQIGXIYJRJ-PSVJHUJZSA-N 0 0 168.236 1.659 10 30 ADEERN C#CCCCn1ccc(=O)c(C)c1 307087486 572330033 /nfs/dbraw/zinc/33/00/33/572330033.db2.gz RQGLADHXZFBRCI-UHFFFAOYSA-N 0 0 175.231 1.570 10 30 ADEERN Cc1cccc(-n2cnc(C#N)n2)c1N 235910191 572330070 /nfs/dbraw/zinc/33/00/70/572330070.db2.gz VDUVVEXNLLSUMG-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN O=C(/C=C/CO)Sc1ccccc1 238629060 572330124 /nfs/dbraw/zinc/33/01/24/572330124.db2.gz ULJLLFADEHTZFQ-QPJJXVBHSA-N 0 0 194.255 1.854 10 30 ADEERN Cc1[nH+]cc(C(=O)[O-])n1CCCC#N 83534489 572330139 /nfs/dbraw/zinc/33/01/39/572330139.db2.gz RZNINIAHWOMVNV-UHFFFAOYSA-N 0 0 193.206 1.194 10 30 ADEERN CC(C)[C@@H](C=O)[C@@H](O)C(F)(F)F 238207072 572337077 /nfs/dbraw/zinc/33/70/77/572337077.db2.gz GKQNAESLRKDLMO-PHDIDXHHSA-N 0 0 184.157 1.381 10 30 ADEERN C=CCCn1c(C(=O)OC)cnc1C 83534382 572330156 /nfs/dbraw/zinc/33/01/56/572330156.db2.gz DGDKOZGIVBUEEK-UHFFFAOYSA-N 0 0 194.234 1.554 10 30 ADEERN C#CCCCCC#C/C=C/CO 238628704 572330157 /nfs/dbraw/zinc/33/01/57/572330157.db2.gz INMNUKJFOJKCCS-MDZDMXLPSA-N 0 0 162.232 1.732 10 30 ADEERN C=C[C@@H](O)c1cccc(OC)c1N 307070399 572330257 /nfs/dbraw/zinc/33/02/57/572330257.db2.gz FFAAJCOVJLXYEQ-MRVPVSSYSA-N 0 0 179.219 1.497 10 30 ADEERN C#CCN(CCC)C(=S)NCC 307979137 572330265 /nfs/dbraw/zinc/33/02/65/572330265.db2.gz NOXBUCFURXAEIN-UHFFFAOYSA-N 0 0 184.308 1.226 10 30 ADEERN C=C(C)C1(O)CC(OC)C1 234671686 572330284 /nfs/dbraw/zinc/33/02/84/572330284.db2.gz IDEQNRVQEBTDON-UHFFFAOYSA-N 0 0 142.198 1.102 10 30 ADEERN C=C[C@@]1(O)CSC[C@H]1C 307127785 572338268 /nfs/dbraw/zinc/33/82/68/572338268.db2.gz CNWNVJXYIVCXGF-RNFRBKRXSA-N 0 0 144.239 1.286 10 30 ADEERN C=C[C@@](C)(CCO)OC(C)C 238204656 572330305 /nfs/dbraw/zinc/33/03/05/572330305.db2.gz CKNMCABCZYHZKF-VIFPVBQESA-N 0 0 158.241 1.739 10 30 ADEERN C#C[C@H](CC)OC(=O)CCC=C 307981680 572338442 /nfs/dbraw/zinc/33/84/42/572338442.db2.gz PDAQNZVXMPFQCE-SECBINFHSA-N 0 0 166.220 1.908 10 30 ADEERN C=C[C@H](C)NO[C@H](C)C=C 307016213 572330327 /nfs/dbraw/zinc/33/03/27/572330327.db2.gz RDBFYUBYYCJSOQ-JGVFFNPUSA-N 0 0 141.214 1.657 10 30 ADEERN N#CC[C@H](N)c1ccc2cnccc2n1 238627227 572330355 /nfs/dbraw/zinc/33/03/55/572330355.db2.gz ALJOOQWNHKPMRP-VIFPVBQESA-N 0 0 198.229 1.543 10 30 ADEERN C=CCS/C=C(/C)NC(C)=O 307025528 572330364 /nfs/dbraw/zinc/33/03/64/572330364.db2.gz JPGLLQOLGQYQAM-SREVYHEPSA-N 0 0 171.265 1.903 10 30 ADEERN CC#CC(=O)N1CCC2(CCC2)C1 307005356 572330390 /nfs/dbraw/zinc/33/03/90/572330390.db2.gz DWYMDNKTDILJNK-UHFFFAOYSA-N 0 0 177.247 1.412 10 30 ADEERN C=CCCn1c(C(=O)[O-])c[nH+]c1C 83534448 572330401 /nfs/dbraw/zinc/33/04/01/572330401.db2.gz XYUDUDVZENFQSC-UHFFFAOYSA-N 0 0 180.207 1.466 10 30 ADEERN CC#C[C@H]1[C@@H]2CC[C@H]1[C@H](O)C2 307005790 572330403 /nfs/dbraw/zinc/33/04/03/572330403.db2.gz DXCGSEOZALEJAZ-UTINFBMNSA-N 0 0 150.221 1.417 10 30 ADEERN C#CCON[C@H]1CC2CCC1CC2 307074841 572330419 /nfs/dbraw/zinc/33/04/19/572330419.db2.gz KDSIONWESKGLBQ-ILDUYXDCSA-N 0 0 179.263 1.720 10 30 ADEERN COC(=O)[C@@H](C#N)[C@@H]1CCCC(=O)C1 687822735 572330446 /nfs/dbraw/zinc/33/04/46/572330446.db2.gz FMGGUYSRUITWRG-APPZFPTMSA-N 0 0 195.218 1.058 10 30 ADEERN CCOCCCN1CCC[C@@H](C#N)C1 83551295 572330458 /nfs/dbraw/zinc/33/04/58/572330458.db2.gz CYQXAFCJGQJMBC-NSHDSACASA-N 0 0 196.294 1.649 10 30 ADEERN COC(=O)[C@H](C#N)[C@H]1CCCC(=O)C1 687822737 572330472 /nfs/dbraw/zinc/33/04/72/572330472.db2.gz FMGGUYSRUITWRG-IONNQARKSA-N 0 0 195.218 1.058 10 30 ADEERN C=CCC1(O)CC(OC)C1 234672252 572330488 /nfs/dbraw/zinc/33/04/88/572330488.db2.gz TZHDXDNPSBULJF-UHFFFAOYSA-N 0 0 142.198 1.102 10 30 ADEERN C#C[C@@H](CC)OC(=O)CCSC 307979144 572330497 /nfs/dbraw/zinc/33/04/97/572330497.db2.gz NPDFUYPIOCDEAK-QMMMGPOBSA-N 0 0 186.276 1.695 10 30 ADEERN N#CC[C@H](N)c1ccc2ncccc2n1 238627249 572330518 /nfs/dbraw/zinc/33/05/18/572330518.db2.gz XYLCCDMIBKBDQW-QMMMGPOBSA-N 0 0 198.229 1.543 10 30 ADEERN C=C(C)Cn1c(C(=O)OC)cnc1C 83534412 572330533 /nfs/dbraw/zinc/33/05/33/572330533.db2.gz RSKCBITZHMHCHT-UHFFFAOYSA-N 0 0 194.234 1.554 10 30 ADEERN CC=C=CC(=O)c1cc(OC)n(C)n1 300920314 572330554 /nfs/dbraw/zinc/33/05/54/572330554.db2.gz GRRURNJGVMUKPC-UHFFFAOYSA-N 0 0 192.218 1.025 10 30 ADEERN CC(=O)CC[C@]1(C(C)C)O[C@@H]1C=O 238205033 572330573 /nfs/dbraw/zinc/33/05/73/572330573.db2.gz ZXRIXEGVLVOILB-NXEZZACHSA-N 0 0 184.235 1.348 10 30 ADEERN Nc1cccc(COC[C@H]2CO2)c1 238628482 572330639 /nfs/dbraw/zinc/33/06/39/572330639.db2.gz MCTZSPZUNCYQMG-JTQLQIEISA-N 0 0 179.219 1.184 10 30 ADEERN C=C(C)CN(C)c1ncncc1N 307034703 572330689 /nfs/dbraw/zinc/33/06/89/572330689.db2.gz TYAWFQCDTNAYGM-UHFFFAOYSA-N 0 0 178.239 1.071 10 30 ADEERN CC(=O)CC[C@]1(C(C)C)O[C@H]1C=O 238205050 572330770 /nfs/dbraw/zinc/33/07/70/572330770.db2.gz ZXRIXEGVLVOILB-VHSXEESVSA-N 0 0 184.235 1.348 10 30 ADEERN C=CC[C@@H]([NH3+])c1ccc(C)nn1 307041685 572330802 /nfs/dbraw/zinc/33/08/02/572330802.db2.gz PNXJFKDTNFOUIH-MRVPVSSYSA-N 0 0 163.224 1.361 10 30 ADEERN C=C[C@H](O)c1csc(CC)n1 307028446 572330814 /nfs/dbraw/zinc/33/08/14/572330814.db2.gz KUXMKJIYYKGDJW-ZETCQYMHSA-N 0 0 169.249 1.925 10 30 ADEERN C=C[C@@H](O)[C@@H](C)CC(=O)CC 238202000 572330843 /nfs/dbraw/zinc/33/08/43/572330843.db2.gz CLZBKWQPORPTLT-IONNQARKSA-N 0 0 156.225 1.539 10 30 ADEERN CC[C@H]1C[C@H]1C#CC(=O)OC 307021860 572330868 /nfs/dbraw/zinc/33/08/68/572330868.db2.gz GKUPWPZXPSODQI-JGVFFNPUSA-N 0 0 152.193 1.209 10 30 ADEERN CCOCCCN(C)[C@@H](C)C#N 83551279 572330895 /nfs/dbraw/zinc/33/08/95/572330895.db2.gz YRHQYBRHVPGQOG-VIFPVBQESA-N 0 0 170.256 1.257 10 30 ADEERN C#CCn1ccc(C2CC2)n1 307059531 572330899 /nfs/dbraw/zinc/33/08/99/572330899.db2.gz MVACWOBNYVSGOX-UHFFFAOYSA-N 0 0 146.193 1.394 10 30 ADEERN CCCCN(CCC#N)C(=S)NC 238202679 572330941 /nfs/dbraw/zinc/33/09/41/572330941.db2.gz RDZPCXVCXKJETA-UHFFFAOYSA-N 0 0 199.323 1.506 10 30 ADEERN Cc1ccc2ncn(CC=O)c2c1 107164114 572330965 /nfs/dbraw/zinc/33/09/65/572330965.db2.gz GNKKIAWEDHEBNF-UHFFFAOYSA-N 0 0 174.203 1.544 10 30 ADEERN CC#CC(=O)N1CC[C@@H]1C(C)C 307049326 572330988 /nfs/dbraw/zinc/33/09/88/572330988.db2.gz GSJOYIZYVCMDAF-SECBINFHSA-N 0 0 165.236 1.267 10 30 ADEERN C=C(C[N@H+]1CC[C@@H](C)[C@@H]1C)C(=O)[O-] 307090048 572330999 /nfs/dbraw/zinc/33/09/99/572330999.db2.gz VWZWTAQNAJSBEF-APPZFPTMSA-N 0 0 183.251 1.358 10 30 ADEERN C=CCCCn1c(C(=O)[O-])c[nH+]c1C 83534466 572331017 /nfs/dbraw/zinc/33/10/17/572331017.db2.gz SHDCSENLGFHXHI-UHFFFAOYSA-N 0 0 194.234 1.856 10 30 ADEERN C=C(C)[C@H]1C[C@H](O)[C@H](C)C[C@@H]1O 307046359 572331060 /nfs/dbraw/zinc/33/10/60/572331060.db2.gz XNHLVJXHZBLCCI-IMSYWVGJSA-N 0 0 170.252 1.330 10 30 ADEERN C=C(C)[C@@H](O)C(F)(F)Cl 307052618 572331085 /nfs/dbraw/zinc/33/10/85/572331085.db2.gz UUADFINWJMPAHM-SCSAIBSYSA-N 0 0 156.559 1.755 10 30 ADEERN C#C[C@@H](CCC)NCC(C)(C)C#N 405193492 572331096 /nfs/dbraw/zinc/33/10/96/572331096.db2.gz WNXLZLQTHHNUJZ-JTQLQIEISA-N 0 0 178.279 1.928 10 30 ADEERN C=C[C@H]1OC(C)(C)O[C@H]1[C@H](O)C(=C)C 307050044 572331115 /nfs/dbraw/zinc/33/11/15/572331115.db2.gz HLQDHLBAKQJINK-OPRDCNLKSA-N 0 0 198.262 1.630 10 30 ADEERN C=CC[C@H](C)Nc1ncncc1C#N 307033168 572331137 /nfs/dbraw/zinc/33/11/37/572331137.db2.gz RBUXXQRNBXYKSU-QMMMGPOBSA-N 0 0 188.234 1.725 10 30 ADEERN C=CCSc1cc(C#N)cnn1 307094586 572331184 /nfs/dbraw/zinc/33/11/84/572331184.db2.gz SXXYADOXATWQQJ-UHFFFAOYSA-N 0 0 177.232 1.626 10 30 ADEERN C=C[C@H](C)N1CC(n2cccn2)C1 307069557 572331212 /nfs/dbraw/zinc/33/12/12/572331212.db2.gz UAEUTBRLAYBHQA-VIFPVBQESA-N 0 0 177.251 1.314 10 30 ADEERN C#CCCC(=O)N(CC)CCC 307977862 572331249 /nfs/dbraw/zinc/33/12/49/572331249.db2.gz MNRMETVQSKFNAI-UHFFFAOYSA-N 0 0 167.252 1.658 10 30 ADEERN N#C[C@@H](CON)c1ccccc1 116938030 572331353 /nfs/dbraw/zinc/33/13/53/572331353.db2.gz LDXQIYKGDIFNIZ-VIFPVBQESA-N 0 0 162.192 1.184 10 30 ADEERN C=C[C@@H](O)c1ccncc1CC 307090364 572331440 /nfs/dbraw/zinc/33/14/40/572331440.db2.gz WFOPMGAPCCFIFP-SNVBAGLBSA-N 0 0 163.220 1.863 10 30 ADEERN CC1(C)CCCC(=O)C1=O 59992915 572331442 /nfs/dbraw/zinc/33/14/42/572331442.db2.gz AAHBRQKDAPSWTA-UHFFFAOYSA-N 0 0 140.182 1.817 10 30 ADEERN C=C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C 196744032 572331460 /nfs/dbraw/zinc/33/14/60/572331460.db2.gz GPJHYNOTVRBZAZ-PRJMDXOYSA-N 0 0 172.224 1.073 10 30 ADEERN C#CCONCCSC(F)(F)F 307979516 572331477 /nfs/dbraw/zinc/33/14/77/572331477.db2.gz NWQHPPJFDMYVOA-UHFFFAOYSA-N 0 0 199.197 1.394 10 30 ADEERN CCCCCCCC(=O)[C@@](C)(N)O 238203081 572331513 /nfs/dbraw/zinc/33/15/13/572331513.db2.gz VPAVIHLQXYFGSC-JTQLQIEISA-N 0 0 187.283 1.583 10 30 ADEERN C=CC[C@H]1CC[C@@](C)(O)C[C@@H]1O 307013547 572331656 /nfs/dbraw/zinc/33/16/56/572331656.db2.gz RJHUWFFKDNWHLD-LPEHRKFASA-N 0 0 170.252 1.475 10 30 ADEERN C#C[C@@H](C)NC(=O)N[C@@H](C)C(C)C 307060934 572331665 /nfs/dbraw/zinc/33/16/65/572331665.db2.gz OCHPMOPHLUIWQW-BDAKNGLRSA-N 0 0 182.267 1.352 10 30 ADEERN N#Cc1ccc2c(c1C#N)[C@H]([NH3+])CCO2 238621654 572331716 /nfs/dbraw/zinc/33/17/16/572331716.db2.gz NOZWMSGDHQSNRT-SECBINFHSA-N 0 0 199.213 1.212 10 30 ADEERN C=C1[C@H]2[C@H]3C=C[C@]1(C)[C@H](O)[C@]32C 307057792 572331743 /nfs/dbraw/zinc/33/17/43/572331743.db2.gz LJNSMVPWSUKWAQ-ORMBPQIASA-N 0 0 162.232 1.746 10 30 ADEERN C#CCCC(=O)C=C(C)NC(C)C 238203553 572331791 /nfs/dbraw/zinc/33/17/91/572331791.db2.gz PVQHECHFCLKVKN-CSKARUKUSA-N 0 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LDXQIYKGDIFNIZ-SECBINFHSA-N 0 0 162.192 1.184 10 30 ADEERN CCc1ncc(CO)c(CS)c1O 59960557 572332419 /nfs/dbraw/zinc/33/24/19/572332419.db2.gz FAJSBJQQSQQQNB-UHFFFAOYSA-N 0 0 199.275 1.272 10 30 ADEERN C=CCC[C@@H](O)CC(=O)CC 238202376 572332465 /nfs/dbraw/zinc/33/24/65/572332465.db2.gz CRUSQYOMEIPZDT-SECBINFHSA-N 0 0 156.225 1.683 10 30 ADEERN OCCC#CCCCc1ccoc1 238634346 572332477 /nfs/dbraw/zinc/33/24/77/572332477.db2.gz QBVJPPVLDZAESX-UHFFFAOYSA-N 0 0 178.231 1.988 10 30 ADEERN C#CCCC[C@]1(O)COCC1(C)C 307023277 572332619 /nfs/dbraw/zinc/33/26/19/572332619.db2.gz HKGWXMVRMWRSQD-NSHDSACASA-N 0 0 182.263 1.577 10 30 ADEERN C#CCN(C)[C@H](C)c1nnc(C)s1 307073655 572332625 /nfs/dbraw/zinc/33/26/25/572332625.db2.gz ABTULVZVFTXZFC-SSDOTTSWSA-N 0 0 195.291 1.473 10 30 ADEERN C=CCSC[C@@H](CO)OC(C)C 238203092 572332670 /nfs/dbraw/zinc/33/26/70/572332670.db2.gz FWDCHSKBZLOXON-SECBINFHSA-N 0 0 190.308 1.692 10 30 ADEERN CC#C[C@]1(O)CCC[C@@H]1CC 307049295 572332773 /nfs/dbraw/zinc/33/27/73/572332773.db2.gz QGPWVMCNXZRLES-UWVGGRQHSA-N 0 0 152.237 1.951 10 30 ADEERN C=CCON[C@@H](C)C=C 307017808 572332790 /nfs/dbraw/zinc/33/27/90/572332790.db2.gz QIXIWFYOWYHVHM-ZETCQYMHSA-N 0 0 127.187 1.268 10 30 ADEERN CCCC[N@H+](CCC#N)C[C@@H](C)O 238202732 572332824 /nfs/dbraw/zinc/33/28/24/572332824.db2.gz OLXFYGJPUUSLAT-SNVBAGLBSA-N 0 0 184.283 1.383 10 30 ADEERN Cc1ccc2c(c1)ncn2CC=O 107164116 572332859 /nfs/dbraw/zinc/33/28/59/572332859.db2.gz CXFGMZXVMYKKSC-UHFFFAOYSA-N 0 0 174.203 1.544 10 30 ADEERN CCCCC/C=C\[C@@H]1O[C@@H]1CO 307979394 572332870 /nfs/dbraw/zinc/33/28/70/572332870.db2.gz MHYSPSXFIMPILV-SMWNKPDJSA-N 0 0 170.252 1.883 10 30 ADEERN N#C[C@H]1NC(=O)O[C@@H]1c1cccs1 77295156 572333052 /nfs/dbraw/zinc/33/30/52/572333052.db2.gz BRXLFSRQXJDJQM-VDTYLAMSSA-N 0 0 194.215 1.421 10 30 ADEERN CCC(=O)C[C@H](C=O)C(C)C 238202089 572333064 /nfs/dbraw/zinc/33/30/64/572333064.db2.gz MMIDNGJROSUEDP-MRVPVSSYSA-N 0 0 156.225 1.827 10 30 ADEERN C#CCCCCn1ccc(=O)cc1 238624263 572333165 /nfs/dbraw/zinc/33/31/65/572333165.db2.gz XAVVJZZRYXJECL-UHFFFAOYSA-N 0 0 175.231 1.652 10 30 ADEERN C#C[C@H]1C[C@H]2CC[C@@H]1[C@H]2O 307132877 572333277 /nfs/dbraw/zinc/33/32/77/572333277.db2.gz LZYONXZDIFSSQY-KZVJFYERSA-N 0 0 136.194 1.027 10 30 ADEERN C=CCNC(=S)N1CCC[C@@H]2C[C@@H]21 307081372 572333366 /nfs/dbraw/zinc/33/33/66/572333366.db2.gz JENNHOXJYOUZRD-BDAKNGLRSA-N 0 0 196.319 1.531 10 30 ADEERN C=C[C@@H](C)c1noc(CN(C)C)n1 349603453 572333386 /nfs/dbraw/zinc/33/33/86/572333386.db2.gz MMHTYQSPRLXATP-SSDOTTSWSA-N 0 0 181.239 1.421 10 30 ADEERN CCCC[N@H+](CCC#N)C[C@H](C)O 238202746 572333398 /nfs/dbraw/zinc/33/33/98/572333398.db2.gz OLXFYGJPUUSLAT-JTQLQIEISA-N 0 0 184.283 1.383 10 30 ADEERN C=C[C@@](O)(CC)CC(=O)CC 238202941 572333412 /nfs/dbraw/zinc/33/34/12/572333412.db2.gz AMDJWVRYFBZOMT-SECBINFHSA-N 0 0 156.225 1.683 10 30 ADEERN C=C(Cl)CN1CC(n2cccn2)C1 307076327 572333454 /nfs/dbraw/zinc/33/34/54/572333454.db2.gz FRGZVBXEJLDADB-UHFFFAOYSA-N 0 0 197.669 1.492 10 30 ADEERN N#C[C@H]1C(=O)C[C@@H]2CCC[C@@H]21 238632472 572333467 /nfs/dbraw/zinc/33/34/67/572333467.db2.gz MBIPCECVOMHXFZ-BIIVOSGPSA-N 0 0 149.193 1.515 10 30 ADEERN C#CC(=O)N[C@H](CC)CC1CC1 307981137 572333522 /nfs/dbraw/zinc/33/35/22/572333522.db2.gz ORHAVXYBWDAURL-SECBINFHSA-N 0 0 165.236 1.315 10 30 ADEERN C=C(C)[C@H](O)c1ncccc1F 307045143 572333489 /nfs/dbraw/zinc/33/34/89/572333489.db2.gz UVNANFYVQVBWOS-VIFPVBQESA-N 0 0 167.183 1.830 10 30 ADEERN C=C[C@H](C)c1noc(COCC)n1 349602592 572333562 /nfs/dbraw/zinc/33/35/62/572333562.db2.gz CZEZUEPYCYXUQC-ZETCQYMHSA-N 0 0 182.223 1.896 10 30 ADEERN C#C[C@@]1(O)CCCC12CCC2 307020818 572333563 /nfs/dbraw/zinc/33/35/63/572333563.db2.gz BNGXNHXFOSEWBI-SNVBAGLBSA-N 0 0 150.221 1.705 10 30 ADEERN C=CCC[C@H](O)C/C=C/CO 238632499 572333587 /nfs/dbraw/zinc/33/35/87/572333587.db2.gz DVYNTAOZUMBHSK-MOVJSRMASA-N 0 0 156.225 1.252 10 30 ADEERN N#CCCCC(=O)c1ccncc1 238632299 572333615 /nfs/dbraw/zinc/33/36/15/572333615.db2.gz ZJRBKRZYDXJUAS-UHFFFAOYSA-N 0 0 174.203 1.958 10 30 ADEERN C=C[C@H](C)c1noc(CN(C)C)n1 349603455 572333634 /nfs/dbraw/zinc/33/36/34/572333634.db2.gz MMHTYQSPRLXATP-ZETCQYMHSA-N 0 0 181.239 1.421 10 30 ADEERN C=CCC[C@@H](O)C/C=C/CO 238632629 572333650 /nfs/dbraw/zinc/33/36/50/572333650.db2.gz DVYNTAOZUMBHSK-XNPJLODASA-N 0 0 156.225 1.252 10 30 ADEERN N#CCC(=O)CC[C@H]1CCOC1 238635263 572333689 /nfs/dbraw/zinc/33/36/89/572333689.db2.gz QZYUZUOMQRZHEJ-QMMMGPOBSA-N 0 0 167.208 1.286 10 30 ADEERN O=CC[C@@]12CCC[C@]1(CC=O)C2 238623708 572333716 /nfs/dbraw/zinc/33/37/16/572333716.db2.gz BNRWHDZKDRBDGI-AOOOYVTPSA-N 0 0 166.220 1.725 10 30 ADEERN N#C[C@@H]1C(=O)Cc2c[nH]c3cccc1c23 238634247 572333719 /nfs/dbraw/zinc/33/37/19/572333719.db2.gz IAIAJNMDVTYZAH-VIFPVBQESA-N 0 0 196.209 1.900 10 30 ADEERN CC#C[C@]1(O)CCC[C@H]1CC 307049543 572333726 /nfs/dbraw/zinc/33/37/26/572333726.db2.gz QGPWVMCNXZRLES-ZJUUUORDSA-N 0 0 152.237 1.951 10 30 ADEERN C=CC[NH2+]Cc1cc(F)c([O-])c(F)c1 86894510 572333747 /nfs/dbraw/zinc/33/37/47/572333747.db2.gz XDUGHZJBSNKSAM-UHFFFAOYSA-N 0 0 199.200 1.946 10 30 ADEERN C=CCC[C@@]1(O)CCOC1(C)C 307088677 572333818 /nfs/dbraw/zinc/33/38/18/572333818.db2.gz UDFAQGHHQBNHNT-SNVBAGLBSA-N 0 0 170.252 1.883 10 30 ADEERN C#CCOC(=O)N[C@@H]1CC[C@H](C)C1 307126938 572333852 /nfs/dbraw/zinc/33/38/52/572333852.db2.gz BVNZOSJKEDUGLY-DTWKUNHWSA-N 0 0 181.235 1.534 10 30 ADEERN N#C[C@@H]1NC(=O)O[C@H]1c1cccs1 77295154 572333989 /nfs/dbraw/zinc/33/39/89/572333989.db2.gz BRXLFSRQXJDJQM-CAHLUQPWSA-N 0 0 194.215 1.421 10 30 ADEERN N#C[C@@]1(N)CCC2CC1C2 196743998 572333991 /nfs/dbraw/zinc/33/39/91/572333991.db2.gz BPGMKCPKZQEBBG-RRQHEKLDSA-N 0 0 136.198 1.027 10 30 ADEERN C[C@H](CCC#N)CCCO 196742810 572334005 /nfs/dbraw/zinc/33/40/05/572334005.db2.gz CTRCRYCJKHMEFG-MRVPVSSYSA-N 0 0 141.214 1.699 10 30 ADEERN C#CC(=O)N1C[C@H]2CCCCC[C@@H]21 307095493 572334041 /nfs/dbraw/zinc/33/40/41/572334041.db2.gz CINUDWYPTQGFPN-ZJUUUORDSA-N 0 0 177.247 1.411 10 30 ADEERN COc1cccc(C(C)=NO)c1N 307980907 572334057 /nfs/dbraw/zinc/33/40/57/572334057.db2.gz FJGJDZFEPJZKSN-UHFFFAOYSA-N 0 0 180.207 1.476 10 30 ADEERN N#C[C@@H]1NC(=O)O[C@@H]1c1cccs1 77295153 572334102 /nfs/dbraw/zinc/33/41/02/572334102.db2.gz BRXLFSRQXJDJQM-FSPLSTOPSA-N 0 0 194.215 1.421 10 30 ADEERN C=C1C[C@H](O)C(C)(C)C1 196742153 572334121 /nfs/dbraw/zinc/33/41/21/572334121.db2.gz OIFYDNVQBJPAHT-ZETCQYMHSA-N 0 0 126.199 1.724 10 30 ADEERN C[C@@H](CCC#N)CCCO 196742821 572334127 /nfs/dbraw/zinc/33/41/27/572334127.db2.gz CTRCRYCJKHMEFG-QMMMGPOBSA-N 0 0 141.214 1.699 10 30 ADEERN C=C[C@]1(C)[C@H](CO)C12C=CC=C2 196747644 572334131 /nfs/dbraw/zinc/33/41/31/572334131.db2.gz WRLFKHYJUUCTGX-VHSXEESVSA-N 0 0 162.232 1.913 10 30 ADEERN C=C[C@@H]1C[C@@]1(Cl)CO 196748631 572334158 /nfs/dbraw/zinc/33/41/58/572334158.db2.gz GRNWQYVSDXWAKF-PHDIDXHHSA-N 0 0 132.590 1.162 10 30 ADEERN C#Cc1nc(C)sc1C 307058097 572334159 /nfs/dbraw/zinc/33/41/59/572334159.db2.gz AXNXYKZVMOFZPV-UHFFFAOYSA-N 0 0 137.207 1.741 10 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572337954 /nfs/dbraw/zinc/33/79/54/572337954.db2.gz SUJDYGNMKKBKNZ-LLVKDONJSA-N 0 0 198.262 1.642 10 30 ADEERN C=C[C@H](C(C)C)[C@H](CO)[C@@H](C)O 238206666 572337982 /nfs/dbraw/zinc/33/79/82/572337982.db2.gz JAYNQQSAWUEYKG-OPRDCNLKSA-N 0 0 172.268 1.434 10 30 ADEERN C=C(C)[C@H](O)[C@@H](C)[C@H](O)C(C)C 307981342 572338025 /nfs/dbraw/zinc/33/80/25/572338025.db2.gz OLZYUNLPPWFNEF-KXUCPTDWSA-N 0 0 172.268 1.576 10 30 ADEERN CCc1cc(C#N)c(C)nc1OC 116980949 572338060 /nfs/dbraw/zinc/33/80/60/572338060.db2.gz QGOUGBYUKBXEAC-UHFFFAOYSA-N 0 0 176.219 1.833 10 30 ADEERN CC(=NN)c1ccc(C#N)s1 393669444 572338120 /nfs/dbraw/zinc/33/81/20/572338120.db2.gz OKFIJQFEGRSBPT-UHFFFAOYSA-N 0 0 165.221 1.302 10 30 ADEERN C/C=N\C[C@H](O)c1ccccc1 307981262 572338129 /nfs/dbraw/zinc/33/81/29/572338129.db2.gz OHBHMZHYPDDPSN-HISCHJSWSA-N 0 0 163.220 1.811 10 30 ADEERN CC#C[C@@]1(O)CCC[C@H](C)C1 307115835 572338231 /nfs/dbraw/zinc/33/82/31/572338231.db2.gz WSMOBJLRRWLWBD-VHSXEESVSA-N 0 0 152.237 1.951 10 30 ADEERN N#C[C@@H]1NC(=O)O[C@@H]1C1CCCCC1 77295264 572338283 /nfs/dbraw/zinc/33/82/83/572338283.db2.gz FZWWOMILTHKBHT-DTWKUNHWSA-N 0 0 194.234 1.567 10 30 ADEERN C=C(CSCC(=O)OCC)OC 307982058 572338288 /nfs/dbraw/zinc/33/82/88/572338288.db2.gz PGVPPGYVYWWSJE-UHFFFAOYSA-N 0 0 190.264 1.443 10 30 ADEERN CCOC(=O)[C@]1(C)CCCC1=NOC 393677735 572338340 /nfs/dbraw/zinc/33/83/40/572338340.db2.gz JDNZNHSOYARZOS-SNVBAGLBSA-N 0 0 199.250 1.742 10 30 ADEERN C=C(CO)[C@H](O)CCCCCC 238209238 572338356 /nfs/dbraw/zinc/33/83/56/572338356.db2.gz VSBKLPUSJZZLDJ-SNVBAGLBSA-N 0 0 172.268 1.866 10 30 ADEERN N#Cc1c[nH]c(-c2ccccn2)cc1=O 77296182 572338415 /nfs/dbraw/zinc/33/84/15/572338415.db2.gz OMHMSJCHAKKKTR-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN C=CCCNc1ccnc(C#N)n1 307158889 572338492 /nfs/dbraw/zinc/33/84/92/572338492.db2.gz SYXYUSRKNCUSOZ-UHFFFAOYSA-N 0 0 174.207 1.336 10 30 ADEERN C=C(C)[C@](C)(O)[C@H](O)/C(C)=C/C 307981201 572338582 /nfs/dbraw/zinc/33/85/82/572338582.db2.gz ODDCFFMFSQKMIE-ZQMPTTJKSA-N 0 0 170.252 1.641 10 30 ADEERN COCCNN=CC1CCCC1 307981290 572338590 /nfs/dbraw/zinc/33/85/90/572338590.db2.gz OVLPFPXLCIMEKL-UHFFFAOYSA-N 0 0 170.256 1.398 10 30 ADEERN C=CCCC#CCC[C@@H](O)CO 307981326 572338615 /nfs/dbraw/zinc/33/86/15/572338615.db2.gz OKXSLPSABMCYPA-SNVBAGLBSA-N 0 0 168.236 1.089 10 30 ADEERN C=CCN(CC)c1nc(C)ns1 307982120 572338634 /nfs/dbraw/zinc/33/86/34/572338634.db2.gz PJVGZSOBBYBVND-UHFFFAOYSA-N 0 0 183.280 1.859 10 30 ADEERN C=CCCC(=O)c1cnn(C)c1 83571684 572338691 /nfs/dbraw/zinc/33/86/91/572338691.db2.gz FZDGPUVQEPBLAK-UHFFFAOYSA-N 0 0 164.208 1.569 10 30 ADEERN C#C[C@@H](O)C(CC)(CC)COCC=C 238213296 572338716 /nfs/dbraw/zinc/33/87/16/572338716.db2.gz FNVAUSNGGIFWMQ-LLVKDONJSA-N 0 0 196.290 1.990 10 30 ADEERN N#C[C@H]1O[C@]12CCCC21CCOCC1 306364475 572338762 /nfs/dbraw/zinc/33/87/62/572338762.db2.gz BHHUXRRDUUPMGO-MWLCHTKSSA-N 0 0 193.246 1.628 10 30 ADEERN C#C[C@H](O)C(CC)(CC)COCC=C 238213252 572338799 /nfs/dbraw/zinc/33/87/99/572338799.db2.gz FNVAUSNGGIFWMQ-NSHDSACASA-N 0 0 196.290 1.990 10 30 ADEERN C=C[C@H](CCO)C[C@@H](O)C(C)C 238213081 572338828 /nfs/dbraw/zinc/33/88/28/572338828.db2.gz QSUGUBWFIAAGQU-NXEZZACHSA-N 0 0 172.268 1.578 10 30 ADEERN C=C(C)[C@@H](CCO)CC[C@H](C)O 307982345 572339139 /nfs/dbraw/zinc/33/91/39/572339139.db2.gz PWDDEVSLHUEWDB-VHSXEESVSA-N 0 0 172.268 1.722 10 30 ADEERN C=CC[C@H](O)CC/C(C)=C/CO 307982301 572339199 /nfs/dbraw/zinc/33/91/99/572339199.db2.gz PSKSVSCLWCUKBL-PCYYEKQGSA-N 0 0 170.252 1.642 10 30 ADEERN CC#C[C@H](O)c1ccc(OC)nc1 307181086 572339234 /nfs/dbraw/zinc/33/92/34/572339234.db2.gz MDQYSMLFIKYIRF-VIFPVBQESA-N 0 0 177.203 1.147 10 30 ADEERN Cc1cc(-c2nccnc2C#N)c(C)[nH]1 77296346 572339295 /nfs/dbraw/zinc/33/92/95/572339295.db2.gz SXCXIZZLICKICW-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN OC[C@@H]1CC(=NO)c2ccsc21 307983088 572339412 /nfs/dbraw/zinc/33/94/12/572339412.db2.gz QLMFCPNNACTAKE-YFKPBYRVSA-N 0 0 183.232 1.406 10 30 ADEERN CC[C@H](C)NN=Cc1c[nH]cn1 307982793 572339432 /nfs/dbraw/zinc/33/94/32/572339432.db2.gz PUPWPUKBEDKGAE-ZETCQYMHSA-N 0 0 166.228 1.132 10 30 ADEERN CC[C@H](CC#N)OC(=O)CSC 307983241 572339471 /nfs/dbraw/zinc/33/94/71/572339471.db2.gz QBQCDSKPYRRDJD-SSDOTTSWSA-N 0 0 187.264 1.585 10 30 ADEERN OCCC#Cc1ccco1 68978132 572339486 /nfs/dbraw/zinc/33/94/86/572339486.db2.gz QKKVRJVKTDPEFE-UHFFFAOYSA-N 0 0 136.150 1.014 10 30 ADEERN C=CC#C[C@](C)(O)/C=C\Cl 307138293 572339487 /nfs/dbraw/zinc/33/94/87/572339487.db2.gz ACMZUQZDEHCUQC-UAPHAKCISA-N 0 0 156.612 1.679 10 30 ADEERN C=C[C@](C)(CO)[C@H](O)C(=C)C 222085606 572339613 /nfs/dbraw/zinc/33/96/13/572339613.db2.gz DRJIQSYWGMXDIF-RKDXNWHRSA-N 0 0 156.225 1.108 10 30 ADEERN Cc1cc(C#N)nn1Cc1ccncc1 77296338 572339737 /nfs/dbraw/zinc/33/97/37/572339737.db2.gz GGZPNNMCMKNFDN-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN C=C(C)C[C@H](O)/C(C)=C/CO 222082242 572339748 /nfs/dbraw/zinc/33/97/48/572339748.db2.gz RQEFCSPNVKQTCF-SGDMMICCSA-N 0 0 156.225 1.252 10 30 ADEERN Cc1cc(SC[C@H]2CO2)n(C)n1 52310120 572339778 /nfs/dbraw/zinc/33/97/78/572339778.db2.gz XNINCPNHMDIMIL-SSDOTTSWSA-N 0 0 184.264 1.219 10 30 ADEERN OC[C@H]1CC(=NO)c2ccsc21 307983087 572339839 /nfs/dbraw/zinc/33/98/39/572339839.db2.gz QLMFCPNNACTAKE-RXMQYKEDSA-N 0 0 183.232 1.406 10 30 ADEERN C=CC[C@@H](O)[C@H](C)[C@@H](O)C(C)C 238214642 572339844 /nfs/dbraw/zinc/33/98/44/572339844.db2.gz KUOCNACZNNPVPU-AEJSXWLSSA-N 0 0 172.268 1.576 10 30 ADEERN CC[C@@H](CC#N)OC(=O)CSC 307983244 572339852 /nfs/dbraw/zinc/33/98/52/572339852.db2.gz QBQCDSKPYRRDJD-ZETCQYMHSA-N 0 0 187.264 1.585 10 30 ADEERN C=C(C)[C@H](CCO)CC[C@@H](C)O 307982346 572339871 /nfs/dbraw/zinc/33/98/71/572339871.db2.gz PWDDEVSLHUEWDB-ZJUUUORDSA-N 0 0 172.268 1.722 10 30 ADEERN C=C(NC(C)=O)[C@H](O)CCCCC 238214349 572339872 /nfs/dbraw/zinc/33/98/72/572339872.db2.gz OPDKUXZJLRZFEC-SNVBAGLBSA-N 0 0 185.267 1.577 10 30 ADEERN C=C([C@H](O)CCCCC)[S@](C)=O 238214377 572339801 /nfs/dbraw/zinc/33/98/01/572339801.db2.gz CUTNFRPSFHHSKG-SKDRFNHKSA-N 0 0 190.308 1.820 10 30 ADEERN Cc1cc(SC[C@@H]2CO2)n(C)n1 52310117 572339812 /nfs/dbraw/zinc/33/98/12/572339812.db2.gz XNINCPNHMDIMIL-ZETCQYMHSA-N 0 0 184.264 1.219 10 30 ADEERN C#C[C@H](C)NCc1cnc(C)o1 307155503 572339884 /nfs/dbraw/zinc/33/98/84/572339884.db2.gz VRNINAKIVSFNEK-ZETCQYMHSA-N 0 0 164.208 1.094 10 30 ADEERN Cc1cc(S[C@@H](C)C#N)n(C)n1 52309912 572339893 /nfs/dbraw/zinc/33/98/93/572339893.db2.gz AGZKMRJIWRLCRM-ZETCQYMHSA-N 0 0 181.264 1.733 10 30 ADEERN C/C(C=NO)=C1\CCC[C@@H]1CO 307983465 572339901 /nfs/dbraw/zinc/33/99/01/572339901.db2.gz QWZRIDBAYBBIJS-DPHIRIFOSA-N 0 0 169.224 1.555 10 30 ADEERN C=CCCC[C@H](O)c1cnn(C)c1 83572084 572339903 /nfs/dbraw/zinc/33/99/03/572339903.db2.gz ZZKDATVSGZHQPS-JTQLQIEISA-N 0 0 180.251 1.810 10 30 ADEERN N#C[C@@H]1C[C@@]12CCCCC2=O 196601218 572339970 /nfs/dbraw/zinc/33/99/70/572339970.db2.gz XRNBRKTXDTXYNH-CBAPKCEASA-N 0 0 149.193 1.659 10 30 ADEERN CCNC(=S)NN=C[C@@H]1C[C@H]1C 307982843 572339981 /nfs/dbraw/zinc/33/99/81/572339981.db2.gz PWBHACYEFGJJCO-RQJHMYQMSA-N 0 0 185.296 1.112 10 30 ADEERN C=C[C@H](C)NC(=O)[C@@H]1CC[C@H](F)C1 307137233 572340066 /nfs/dbraw/zinc/34/00/66/572340066.db2.gz WSJKPOZKJXSREY-YIZRAAEISA-N 0 0 185.242 1.815 10 30 ADEERN CCc1cc(=S)n(CCC#N)[nH]1 52305248 572340073 /nfs/dbraw/zinc/34/00/73/572340073.db2.gz ILJZFILICDRJAX-UHFFFAOYSA-N 0 0 181.264 1.648 10 30 ADEERN C=C(C)[C@@H](CCO)CC[C@@H](C)O 307982343 572340078 /nfs/dbraw/zinc/34/00/78/572340078.db2.gz PWDDEVSLHUEWDB-NXEZZACHSA-N 0 0 172.268 1.722 10 30 ADEERN O/N=C/C1CCC1 60261277 572340113 /nfs/dbraw/zinc/34/01/13/572340113.db2.gz RWMYUDNBCFAMJX-GQCTYLIASA-N 0 0 99.133 1.247 10 30 ADEERN C=CCC[C@@H](O)c1ccn(C)n1 83572461 572340117 /nfs/dbraw/zinc/34/01/17/572340117.db2.gz IDLDUTAACFFHIU-SECBINFHSA-N 0 0 166.224 1.420 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N[C@H]1C[C@@H]1C 52290547 572340190 /nfs/dbraw/zinc/34/01/90/572340190.db2.gz WBTATXQJJCNFPJ-CIUDSAMLSA-N 0 0 180.251 1.307 10 30 ADEERN N#C[C@H]1C[C@@]12CCCCC2=O 196601198 572340196 /nfs/dbraw/zinc/34/01/96/572340196.db2.gz XRNBRKTXDTXYNH-APPZFPTMSA-N 0 0 149.193 1.659 10 30 ADEERN Cc1ccccc1/C=N\CCO 307983083 572340202 /nfs/dbraw/zinc/34/02/02/572340202.db2.gz QKBMEMIAHOCJPH-FLIBITNWSA-N 0 0 163.220 1.406 10 30 ADEERN C=CCCC[C@H](O)c1ccn(C)n1 83572459 572340224 /nfs/dbraw/zinc/34/02/24/572340224.db2.gz FIKBAHQBXYPGOA-JTQLQIEISA-N 0 0 180.251 1.810 10 30 ADEERN Cc1cccc(-n2cc[nH]c2=O)c1C#N 235909546 572340234 /nfs/dbraw/zinc/34/02/34/572340234.db2.gz VABHMBCAZLKHFU-UHFFFAOYSA-N 0 0 199.213 1.346 10 30 ADEERN C=CCOC(=O)[C@H](CC)[C@H](C)O 307983458 572340242 /nfs/dbraw/zinc/34/02/42/572340242.db2.gz QWGXECUEUTUKGP-JGVFFNPUSA-N 0 0 172.224 1.123 10 30 ADEERN Cc1cc(C#N)n(Cc2cccnc2)n1 77296340 572340244 /nfs/dbraw/zinc/34/02/44/572340244.db2.gz OMACJKXYAQNWOX-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN C/C(C=NO)=C1/CCC[C@@H]1CO 307983467 572340299 /nfs/dbraw/zinc/34/02/99/572340299.db2.gz QWZRIDBAYBBIJS-NZPRVELFSA-N 0 0 169.224 1.555 10 30 ADEERN C[Si](C)(C)C#C[C@@H]([NH3+])CCC(=O)[O-] 196608722 572340317 /nfs/dbraw/zinc/34/03/17/572340317.db2.gz XWZHYXMCIJHKFO-QMMMGPOBSA-N 0 0 199.326 1.059 10 30 ADEERN CCCCC(=O)C(C#N)=C(C)O 307982787 572340354 /nfs/dbraw/zinc/34/03/54/572340354.db2.gz PUOKFRBPVSDXDO-QMMMGPOBSA-N 0 0 167.208 1.474 10 30 ADEERN C=CCC[C@H](O)c1ccn(C)n1 83572462 572340399 /nfs/dbraw/zinc/34/03/99/572340399.db2.gz IDLDUTAACFFHIU-VIFPVBQESA-N 0 0 166.224 1.420 10 30 ADEERN C=CC[C@H](CCO)[C@@H](O)C(C)C 238214757 572340408 /nfs/dbraw/zinc/34/04/08/572340408.db2.gz ZFQAHEJPBNKUAG-ZJUUUORDSA-N 0 0 172.268 1.578 10 30 ADEERN C#C[C@](C)(CC)N1CCCOC1=O 307126904 572340411 /nfs/dbraw/zinc/34/04/11/572340411.db2.gz BTBCDZZWNZHVKX-SNVBAGLBSA-N 0 0 181.235 1.631 10 30 ADEERN CCCCC#CCOC/C=C/CO 238215565 572340432 /nfs/dbraw/zinc/34/04/32/572340432.db2.gz KSEGFHBHAIAGBC-SOFGYWHQSA-N 0 0 182.263 1.745 10 30 ADEERN CCNC(=S)NN=C[C@@H]1C[C@@H]1C 307982838 572340484 /nfs/dbraw/zinc/34/04/84/572340484.db2.gz PWBHACYEFGJJCO-BQBZGAKWSA-N 0 0 185.296 1.112 10 30 ADEERN Cc1cc(C#N)nn1Cc1ccccn1 77296336 572340506 /nfs/dbraw/zinc/34/05/06/572340506.db2.gz UFYHUJPVIBVMSW-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN CCCC(C)=NNC[C@@H](C)C#N 307982562 572340547 /nfs/dbraw/zinc/34/05/47/572340547.db2.gz PRAGGGMDMAXAKZ-QMMMGPOBSA-N 0 0 167.256 1.912 10 30 ADEERN C#Cc1ccnn1CC=C(C)C 307158483 572340608 /nfs/dbraw/zinc/34/06/08/572340608.db2.gz ZQCFOOXDDAKZEL-UHFFFAOYSA-N 0 0 160.220 1.831 10 30 ADEERN O=C1CCCN2CCCC=C12 196601815 572340650 /nfs/dbraw/zinc/34/06/50/572340650.db2.gz AXTPOGQUVZZTTN-UHFFFAOYSA-N 0 0 151.209 1.329 10 30 ADEERN Cc1ccc(-n2cc(C#N)c(N)n2)cc1 96868439 572340654 /nfs/dbraw/zinc/34/06/54/572340654.db2.gz ULYAZOKNPJAWDV-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN CCCCC[C@@H](O)[C@@H](O)CCC=O 238216040 572340662 /nfs/dbraw/zinc/34/06/62/572340662.db2.gz MRICSBQKOXFKKY-ZJUUUORDSA-N 0 0 188.267 1.268 10 30 ADEERN CC[C@@H](C)NN=Cc1c[nH]cn1 307982792 572340698 /nfs/dbraw/zinc/34/06/98/572340698.db2.gz PUPWPUKBEDKGAE-SSDOTTSWSA-N 0 0 166.228 1.132 10 30 ADEERN O=C1C(Cl)=CC(=O)c2ncccc21 39375173 572340704 /nfs/dbraw/zinc/34/07/04/572340704.db2.gz OXNXJIXVWGVRBG-UHFFFAOYSA-N 0 0 193.589 1.583 10 30 ADEERN CC(=O)OCC[C@@H](C=O)C(C)C 238212355 572340726 /nfs/dbraw/zinc/34/07/26/572340726.db2.gz ZNAMZFGEYQZTSJ-VIFPVBQESA-N 0 0 172.224 1.411 10 30 ADEERN N#CCC[C@H](O)C(F)(F)F 196601859 572340756 /nfs/dbraw/zinc/34/07/56/572340756.db2.gz JTWKONBHPDBCRX-BYPYZUCNSA-N 0 0 153.103 1.213 10 30 ADEERN C=C(C(=O)OC)[C@H](CO)CCCC 238212699 572340757 /nfs/dbraw/zinc/34/07/57/572340757.db2.gz CPPAJNYYMZNLLA-VIFPVBQESA-N 0 0 186.251 1.514 10 30 ADEERN N#C[C@@H]1C[C@]12CCCCC2=O 196601228 572340826 /nfs/dbraw/zinc/34/08/26/572340826.db2.gz XRNBRKTXDTXYNH-IONNQARKSA-N 0 0 149.193 1.659 10 30 ADEERN C=CC[C@H](O)CC/C(C)=C\CO 307982304 572340943 /nfs/dbraw/zinc/34/09/43/572340943.db2.gz PSKSVSCLWCUKBL-RNKPRXRFSA-N 0 0 170.252 1.642 10 30 ADEERN C=CCC[C@H](O)c1cnn(C)c1 83572088 572340983 /nfs/dbraw/zinc/34/09/83/572340983.db2.gz DONMXXGVTQPRSY-VIFPVBQESA-N 0 0 166.224 1.420 10 30 ADEERN C=CCCC[C@@H](O)c1cnn(C)c1 83572082 572340995 /nfs/dbraw/zinc/34/09/95/572340995.db2.gz ZZKDATVSGZHQPS-SNVBAGLBSA-N 0 0 180.251 1.810 10 30 ADEERN C=C[C@](C)(CO)[C@@H](O)C(=C)C 222085556 572341015 /nfs/dbraw/zinc/34/10/15/572341015.db2.gz DRJIQSYWGMXDIF-DTWKUNHWSA-N 0 0 156.225 1.108 10 30 ADEERN CC/C(C#C[C@@H](O)CC(C)C)=C\CO 238212420 572341033 /nfs/dbraw/zinc/34/10/33/572341033.db2.gz BXAHRESXSIUWTM-YTRUQHMWSA-N 0 0 196.290 1.726 10 30 ADEERN O=CCCC[C@H]1CCCC1=O 196603059 572341051 /nfs/dbraw/zinc/34/10/51/572341051.db2.gz BVCCKTAPPNVKOX-QMMMGPOBSA-N 0 0 154.209 1.725 10 30 ADEERN Cc1cc(C#N)n(Cc2ccccn2)n1 77296339 572341062 /nfs/dbraw/zinc/34/10/62/572341062.db2.gz QJMPQNMMVXUKMS-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN Cc1cc(C#N)nn1Cc1cccnc1 77296337 572341138 /nfs/dbraw/zinc/34/11/38/572341138.db2.gz RVYMTSBJNYDGIM-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN C=CCCC[C@@H](O)c1ccn(C)n1 83572458 572341147 /nfs/dbraw/zinc/34/11/47/572341147.db2.gz FIKBAHQBXYPGOA-SNVBAGLBSA-N 0 0 180.251 1.810 10 30 ADEERN Cc1cc(C#N)n(Cc2ccncc2)n1 77296341 572341153 /nfs/dbraw/zinc/34/11/53/572341153.db2.gz YUDYIOVJKGDMSI-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN CCCCN=Nc1ccn(C)n1 307983191 572341158 /nfs/dbraw/zinc/34/11/58/572341158.db2.gz QAKILBSBHMNQEM-UHFFFAOYSA-N 0 0 166.228 1.618 10 30 ADEERN CCNC(=S)NN=C[C@H]1C[C@@H]1C 307982841 572341185 /nfs/dbraw/zinc/34/11/85/572341185.db2.gz PWBHACYEFGJJCO-NKWVEPMBSA-N 0 0 185.296 1.112 10 30 ADEERN CC[C@@H](O)[C@H](S)CC 60225910 572341203 /nfs/dbraw/zinc/34/12/03/572341203.db2.gz ZXWSQWXQKQMYFH-PHDIDXHHSA-N 0 0 134.244 1.466 10 30 ADEERN CCCNN=CC1(CC)COC1 307983166 572341216 /nfs/dbraw/zinc/34/12/16/572341216.db2.gz PZGCANJWNBVBIY-UHFFFAOYSA-N 0 0 170.256 1.398 10 30 ADEERN C/C(C=NO)=C1/CCC[C@H]1CO 307983468 572341219 /nfs/dbraw/zinc/34/12/19/572341219.db2.gz QWZRIDBAYBBIJS-YKYVKOIESA-N 0 0 169.224 1.555 10 30 ADEERN C=C(C(=O)OC)[C@@H](CO)CCCC 238212692 572341226 /nfs/dbraw/zinc/34/12/26/572341226.db2.gz CPPAJNYYMZNLLA-SECBINFHSA-N 0 0 186.251 1.514 10 30 ADEERN CCCN(/C(N)=N/O)c1ccccc1 238211966 572341250 /nfs/dbraw/zinc/34/12/50/572341250.db2.gz QOULCOLHZLQFQG-UHFFFAOYSA-N 0 0 193.250 1.607 10 30 ADEERN CCO/C(C)=C\C#CC[C@H](C)O 307979944 572343295 /nfs/dbraw/zinc/34/32/95/572343295.db2.gz MUICMCZACCLFDW-CUQRQBARSA-N 0 0 168.236 1.701 10 30 ADEERN C#C[C@@H](O)COCC#CCCCC 238215538 572341282 /nfs/dbraw/zinc/34/12/82/572341282.db2.gz FUWGHXLNGOZAFF-LLVKDONJSA-N 0 0 180.247 1.191 10 30 ADEERN CC#CC[C@H](O)[C@@H]1CCOC[C@@H]1C 300980943 572341283 /nfs/dbraw/zinc/34/12/83/572341283.db2.gz ICRSXCVEJMVGQE-AXFHLTTASA-N 0 0 182.263 1.433 10 30 ADEERN N#Cc1cccc(-c2cnc(=O)[nH]c2)c1 65344509 572341322 /nfs/dbraw/zinc/34/13/22/572341322.db2.gz VZYGAICNTAMVDM-UHFFFAOYSA-N 0 0 197.197 1.309 10 30 ADEERN CCCCC#CC[C@@H](C)OCCO 238215625 572341352 /nfs/dbraw/zinc/34/13/52/572341352.db2.gz SWQMVXHZEPNJAW-LLVKDONJSA-N 0 0 184.279 1.968 10 30 ADEERN Cn1cccc1-c1cc(=O)c(C#N)c[nH]1 77296545 572341356 /nfs/dbraw/zinc/34/13/56/572341356.db2.gz APZOKIZNPJCPCU-UHFFFAOYSA-N 0 0 199.213 1.664 10 30 ADEERN C/C(C=NO)=C1\CCC[C@H]1CO 307983464 572341388 /nfs/dbraw/zinc/34/13/88/572341388.db2.gz QWZRIDBAYBBIJS-BYGYKPIZSA-N 0 0 169.224 1.555 10 30 ADEERN C=C=C(C(=C)C)[C@H](C)O 196600568 572341424 /nfs/dbraw/zinc/34/14/24/572341424.db2.gz IFQQEYGCLOEBKX-ZETCQYMHSA-N 0 0 124.183 1.655 10 30 ADEERN C=C(C)[C@H](CCO)CC[C@H](C)O 307982344 572341491 /nfs/dbraw/zinc/34/14/91/572341491.db2.gz PWDDEVSLHUEWDB-UWVGGRQHSA-N 0 0 172.268 1.722 10 30 ADEERN CCCC=C=CC(=O)COCC 238214404 572341519 /nfs/dbraw/zinc/34/15/19/572341519.db2.gz KLZLCTAOLBUNLT-UHFFFAOYSA-N 0 0 168.236 1.786 10 30 ADEERN C=CCCCC(=O)c1ccn(C)n1 83572065 572341526 /nfs/dbraw/zinc/34/15/26/572341526.db2.gz CFBGYHPWIWFYIM-UHFFFAOYSA-N 0 0 178.235 1.959 10 30 ADEERN C=C=C(C(=C)C)[C@@H](C)O 196600580 572341584 /nfs/dbraw/zinc/34/15/84/572341584.db2.gz IFQQEYGCLOEBKX-SSDOTTSWSA-N 0 0 124.183 1.655 10 30 ADEERN C#CC(=O)N1CC[C@@H](CCC)C1 307180411 572341614 /nfs/dbraw/zinc/34/16/14/572341614.db2.gz JQYGSZJXYWOKAJ-SECBINFHSA-N 0 0 165.236 1.268 10 30 ADEERN C#CC(=O)N(CCC)CC1CC1 307982381 572341624 /nfs/dbraw/zinc/34/16/24/572341624.db2.gz PLKZFBCGMNUDIC-UHFFFAOYSA-N 0 0 165.236 1.268 10 30 ADEERN CCN(CCC#N)c1nnc(C)s1 83583574 572341635 /nfs/dbraw/zinc/34/16/35/572341635.db2.gz OKSRRSIGJMJKQJ-UHFFFAOYSA-N 0 0 196.279 1.587 10 30 ADEERN C=C([C@H](O)CCCCC)[S@@](C)=O 238214368 572341644 /nfs/dbraw/zinc/34/16/44/572341644.db2.gz CUTNFRPSFHHSKG-BXKDBHETSA-N 0 0 190.308 1.820 10 30 ADEERN COCCC1(C=NOC)CCC1 307982834 572341663 /nfs/dbraw/zinc/34/16/63/572341663.db2.gz PVWBXJHENOXSCM-UHFFFAOYSA-N 0 0 171.240 1.825 10 30 ADEERN CC/C(C#CC(O)(CC)CC)=C\CO 238212400 572341693 /nfs/dbraw/zinc/34/16/93/572341693.db2.gz GMQMBKFEOMHTLS-DHZHZOJOSA-N 0 0 196.290 1.870 10 30 ADEERN Cc1cc(S[C@H](C)C#N)n(C)n1 52309915 572341696 /nfs/dbraw/zinc/34/16/96/572341696.db2.gz AGZKMRJIWRLCRM-SSDOTTSWSA-N 0 0 181.264 1.733 10 30 ADEERN C=CC[C@H](O)[C@H](C)[C@@H](O)C(C)C 238214603 572341701 /nfs/dbraw/zinc/34/17/01/572341701.db2.gz KUOCNACZNNPVPU-GUBZILKMSA-N 0 0 172.268 1.576 10 30 ADEERN CCCC(C)=NNC[C@H](C)C#N 307982559 572341724 /nfs/dbraw/zinc/34/17/24/572341724.db2.gz PRAGGGMDMAXAKZ-MRVPVSSYSA-N 0 0 167.256 1.912 10 30 ADEERN CC/C(C#C[C@H](O)CC(C)C)=C\CO 238212455 572341774 /nfs/dbraw/zinc/34/17/74/572341774.db2.gz BXAHRESXSIUWTM-VNKGSWCUSA-N 0 0 196.290 1.726 10 30 ADEERN CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CO1 238212160 572341858 /nfs/dbraw/zinc/34/18/58/572341858.db2.gz MGEDTULQHCTTDJ-BBBLOLIVSA-N 0 0 172.268 1.818 10 30 ADEERN CCCCC#CCCOCCO 238215250 572341899 /nfs/dbraw/zinc/34/18/99/572341899.db2.gz YZLOIBFGKXEAQG-UHFFFAOYSA-N 0 0 170.252 1.579 10 30 ADEERN [NH3+]CCO/N=C/c1ccccc1Cl 307983551 572344291 /nfs/dbraw/zinc/34/42/91/572344291.db2.gz GDXWLHJRSHOAHZ-KPKJPENVSA-N 0 0 198.653 1.649 10 30 ADEERN C=CCC[C@@H](O)c1cnn(C)c1 83572086 572342011 /nfs/dbraw/zinc/34/20/11/572342011.db2.gz DONMXXGVTQPRSY-SECBINFHSA-N 0 0 166.224 1.420 10 30 ADEERN CON=CC[NH2+]Cc1ccccc1 307983558 572342109 /nfs/dbraw/zinc/34/21/09/572342109.db2.gz GFAJOJTZHJCCQK-UHFFFAOYSA-N 0 0 178.235 1.408 10 30 ADEERN O=C(CCO)C(=C1CC1)C1CC1 238637431 572342122 /nfs/dbraw/zinc/34/21/22/572342122.db2.gz BDDCBXDCCSNPGZ-UHFFFAOYSA-N 0 0 166.220 1.438 10 30 ADEERN CC(C)[C@H](O)CC[C@H](C)[C@@H]1CO1 238212369 572342142 /nfs/dbraw/zinc/34/21/42/572342142.db2.gz MGEDTULQHCTTDJ-AEJSXWLSSA-N 0 0 172.268 1.818 10 30 ADEERN C#CCON[C@@H](C)CCC(C)C 307979865 572342179 /nfs/dbraw/zinc/34/21/79/572342179.db2.gz OAFHTYKIDNPPKA-JTQLQIEISA-N 0 0 169.268 1.966 10 30 ADEERN C[C@H](O)C#Cc1c(N)ccc(F)c1F 222093689 572342210 /nfs/dbraw/zinc/34/22/10/572342210.db2.gz VSRQJHHYOFFHOW-LURJTMIESA-N 0 0 197.184 1.279 10 30 ADEERN N#C[C@H]1C[C@]12CCCCC2=O 196601208 572342215 /nfs/dbraw/zinc/34/22/15/572342215.db2.gz XRNBRKTXDTXYNH-VXNVDRBHSA-N 0 0 149.193 1.659 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N[C@@H]1C[C@H]1C 52290550 572342285 /nfs/dbraw/zinc/34/22/85/572342285.db2.gz WBTATXQJJCNFPJ-HRDYMLBCSA-N 0 0 180.251 1.307 10 30 ADEERN O=CCCC[C@@H]1CCCC1=O 196603067 572342374 /nfs/dbraw/zinc/34/23/74/572342374.db2.gz BVCCKTAPPNVKOX-MRVPVSSYSA-N 0 0 154.209 1.725 10 30 ADEERN C=Nc1ccc(C(=O)CCO)cc1 238639911 572342395 /nfs/dbraw/zinc/34/23/95/572342395.db2.gz IVFLIAYNUJNTKJ-UHFFFAOYSA-N 0 0 177.203 1.584 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N[C@H]1C[C@H]1C 52290546 572342452 /nfs/dbraw/zinc/34/24/52/572342452.db2.gz WBTATXQJJCNFPJ-VGMNWLOBSA-N 0 0 180.251 1.307 10 30 ADEERN C#CCCCn1nccc1C#C 307179028 572342501 /nfs/dbraw/zinc/34/25/01/572342501.db2.gz HTFZIFBZIIWNJR-UHFFFAOYSA-N 0 0 158.204 1.278 10 30 ADEERN CCSC(=N)NN=Cc1ccc[nH]1 307980481 572342597 /nfs/dbraw/zinc/34/25/97/572342597.db2.gz AWOGPOFDHVMGDB-UHFFFAOYSA-N 0 0 196.279 1.416 10 30 ADEERN O=CCCCCC1(O)C=CC(=O)C=C1 238637194 572342615 /nfs/dbraw/zinc/34/26/15/572342615.db2.gz FFICBYSZOSPZIZ-UHFFFAOYSA-N 0 0 194.230 1.172 10 30 ADEERN C=C1CC[C@@H](C(=C)CCO)C[C@H]1CO 238636791 572342658 /nfs/dbraw/zinc/34/26/58/572342658.db2.gz ZMQLGMHJBHFZNU-NEPJUHHUSA-N 0 0 196.290 1.890 10 30 ADEERN COCCCC=NNC(C)(C)C 307979546 572342672 /nfs/dbraw/zinc/34/26/72/572342672.db2.gz NXTSLRJXQISUSL-UHFFFAOYSA-N 0 0 172.272 1.787 10 30 ADEERN C#CC(C#C)(CCO)Cc1ccccc1 238640688 572342704 /nfs/dbraw/zinc/34/27/04/572342704.db2.gz RMCPQXGFGMTVAK-UHFFFAOYSA-N 0 0 198.265 1.864 10 30 ADEERN C=CCOC/C(C)=C/CCCO 307979903 572342709 /nfs/dbraw/zinc/34/27/09/572342709.db2.gz MTCNKAYPKJJGNQ-UXBLZVDNSA-N 0 0 170.252 1.908 10 30 ADEERN C=CCCCC(O)=CC(=O)CCO 238637489 572342732 /nfs/dbraw/zinc/34/27/32/572342732.db2.gz LBIQNRTWQLXIMS-UHFFFAOYSA-N 0 0 184.235 1.253 10 30 ADEERN CN(CCC#N)CC(C)(C)CS 87054209 572350759 /nfs/dbraw/zinc/35/07/59/572350759.db2.gz VEZCVORYGKLVKL-UHFFFAOYSA-N 0 0 186.324 1.788 10 30 ADEERN C#C/C=C\C#CCCCCCO 307980591 572342748 /nfs/dbraw/zinc/34/27/48/572342748.db2.gz NTFWOCSXPHHUQC-ARJAWSKDSA-N 0 0 162.232 1.732 10 30 ADEERN C#C[C@H](CC)OC(=O)C=C(C)C 307983731 572342753 /nfs/dbraw/zinc/34/27/53/572342753.db2.gz QDOXXTKKMAQTOG-SECBINFHSA-N 0 0 166.220 1.908 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H]1CCCCO1 307101534 572342767 /nfs/dbraw/zinc/34/27/67/572342767.db2.gz VFKUSVWZEQXMBM-BDAKNGLRSA-N 0 0 182.219 1.120 10 30 ADEERN C=CCCCC1(O)C=CC(=O)C=C1 238637155 572342772 /nfs/dbraw/zinc/34/27/72/572342772.db2.gz ZDTSBGCHFLGRKH-UHFFFAOYSA-N 0 0 178.231 1.769 10 30 ADEERN O=C[C@@H]1C=CC[C@@H](C=O)C=CC1 238640573 572342789 /nfs/dbraw/zinc/34/27/89/572342789.db2.gz LWYORZYPMWJINY-MGCOHNPYSA-N 0 0 164.204 1.523 10 30 ADEERN COC[C@H](C)C=NOC1CCC1 307979539 572342821 /nfs/dbraw/zinc/34/28/21/572342821.db2.gz NXOSWJVNLGYMLP-MRVPVSSYSA-N 0 0 171.240 1.824 10 30 ADEERN CCCCC[C@@H](O)C#C[C@@H](C)O 238214215 572342847 /nfs/dbraw/zinc/34/28/47/572342847.db2.gz GQYLRBVRXXXXJR-NXEZZACHSA-N 0 0 170.252 1.312 10 30 ADEERN CCO/C(C)=C\C#CC[C@@H](C)O 307979949 572342851 /nfs/dbraw/zinc/34/28/51/572342851.db2.gz MUICMCZACCLFDW-URLRMUCDSA-N 0 0 168.236 1.701 10 30 ADEERN C=C(C)[C@](C)(O)CC/C=C\CO 307989665 572342924 /nfs/dbraw/zinc/34/29/24/572342924.db2.gz VMEQCVODTVVIOC-AYYIZTPMSA-N 0 0 170.252 1.642 10 30 ADEERN C=CC[C@H](C[C@H](C)O)OC 196611243 572343002 /nfs/dbraw/zinc/34/30/02/572343002.db2.gz DMFFTKXDDFKYGZ-JGVFFNPUSA-N 0 0 144.214 1.348 10 30 ADEERN C=C1CC[C@@H](C(=C)CCO)C[C@@H]1CO 238636767 572343049 /nfs/dbraw/zinc/34/30/49/572343049.db2.gz ZMQLGMHJBHFZNU-VXGBXAGGSA-N 0 0 196.290 1.890 10 30 ADEERN CCCCC#C[C@@H](O)C(=O)OC(C)C 238216224 572343080 /nfs/dbraw/zinc/34/30/80/572343080.db2.gz VJHMPBFKEFHDOT-SNVBAGLBSA-N 0 0 198.262 1.493 10 30 ADEERN CCCCC[C@@H](O)C#CC(C)(C)O 238213991 572343124 /nfs/dbraw/zinc/34/31/24/572343124.db2.gz ZJVMLCSGRYPAIX-SNVBAGLBSA-N 0 0 184.279 1.702 10 30 ADEERN CCCCC#CC#C[C@@H](CO)[NH2+]CC 238213942 572343172 /nfs/dbraw/zinc/34/31/72/572343172.db2.gz JGNVEWFCJCFIML-LBPRGKRZSA-N 0 0 193.290 1.154 10 30 ADEERN 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C=C1CN(C(C)C)C2CC[NH+]1CC2 307169518 572346105 /nfs/dbraw/zinc/34/61/05/572346105.db2.gz YJKHRMDMGNSKPY-UHFFFAOYSA-N 0 0 180.295 1.689 10 30 ADEERN C#CC[C@H](O)c1sccc1F 307184147 572346153 /nfs/dbraw/zinc/34/61/53/572346153.db2.gz ASKVFQHQVLYRNA-ZETCQYMHSA-N 0 0 170.208 1.944 10 30 ADEERN C=CCCCN(CC)S(C)(=O)=O 307984768 572346193 /nfs/dbraw/zinc/34/61/93/572346193.db2.gz QQKQJRPLWWLBDS-UHFFFAOYSA-N 0 0 191.296 1.234 10 30 ADEERN CCCCC#C[C@@](C)(O)CCO 238217256 572346294 /nfs/dbraw/zinc/34/62/94/572346294.db2.gz FZZBPVDQYJCIDO-SNVBAGLBSA-N 0 0 170.252 1.313 10 30 ADEERN O=C[C@@H]1C[C@H]1C(=O)c1ccccc1 196612577 572346304 /nfs/dbraw/zinc/34/63/04/572346304.db2.gz AYNOAUPZPAXOGM-VHSXEESVSA-N 0 0 174.199 1.704 10 30 ADEERN CCCCC#C[C@](C)(CCO)OC 238218713 572346413 /nfs/dbraw/zinc/34/64/13/572346413.db2.gz BTGJKNULEXLRID-LLVKDONJSA-N 0 0 184.279 1.968 10 30 ADEERN CC/C=C\C#CC#C/C=C/CO 307990581 572346448 /nfs/dbraw/zinc/34/64/48/572346448.db2.gz WJMVHQZOWHNQKE-PWGWRZEZSA-N 0 0 160.216 1.508 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/nfs/dbraw/zinc/34/72/43/572347243.db2.gz MPXKSLVYLXFGCD-JTQLQIEISA-N 0 0 167.252 1.562 10 30 ADEERN C=CCN1C(=O)N=C(N)[C@@H]1CCC 87010946 572347248 /nfs/dbraw/zinc/34/72/48/572347248.db2.gz VFKORWGCEITYNE-ZETCQYMHSA-N 0 0 181.239 1.344 10 30 ADEERN CCCNN=C(C)CCCCO 307984524 572347257 /nfs/dbraw/zinc/34/72/57/572347257.db2.gz RKRHWXAPGCGXLO-UHFFFAOYSA-N 0 0 172.272 1.525 10 30 ADEERN COC(=O)C#CC(C)(C)C1CCC1 307194747 572347305 /nfs/dbraw/zinc/34/73/05/572347305.db2.gz KHKQPSKKHAFZBU-UHFFFAOYSA-N 0 0 180.247 1.989 10 30 ADEERN OCCCC#C/C=C/CCCO 238641196 572347320 /nfs/dbraw/zinc/34/73/20/572347320.db2.gz PSBUXBJWXJLUMP-HNQUOIGGSA-N 0 0 168.236 1.091 10 30 ADEERN C#CC(CC)(CC)N/C(=N/O)C(C)=O 238217530 572347321 /nfs/dbraw/zinc/34/73/21/572347321.db2.gz HIRCQGNXSRIACU-UHFFFAOYSA-N 0 0 196.250 1.145 10 30 ADEERN C#CCON[C@H]1CCC[C@@H]1CC 307984911 572347337 /nfs/dbraw/zinc/34/73/37/572347337.db2.gz QULOHWKPLIOBBS-UWVGGRQHSA-N 0 0 167.252 1.720 10 30 ADEERN CCCCC#C[C@H](O)C(=O)OCCC 238217849 572347366 /nfs/dbraw/zinc/34/73/66/572347366.db2.gz DLCWOIZYDCELLT-JTQLQIEISA-N 0 0 198.262 1.494 10 30 ADEERN C=C[C@@H]1[C@H](O)C(C)(C)OC1(C)C 307175404 572347368 /nfs/dbraw/zinc/34/73/68/572347368.db2.gz FZJGHEDBHAOTMV-SFYZADRCSA-N 0 0 170.252 1.737 10 30 ADEERN CCCCC#C[C@H](O)CCCO 238218030 572347440 /nfs/dbraw/zinc/34/74/40/572347440.db2.gz OTGUZWLKUJMISJ-JTQLQIEISA-N 0 0 170.252 1.313 10 30 ADEERN CSC1=CC(=O)C(C)=CC1=O 196618567 572347451 /nfs/dbraw/zinc/34/74/51/572347451.db2.gz QYMWUBZNPQKMNV-UHFFFAOYSA-N 0 0 168.217 1.331 10 30 ADEERN C=CC(O)(C=C)[C@H](O)CCCC 307984954 572347452 /nfs/dbraw/zinc/34/74/52/572347452.db2.gz RPALVLZHNHYVHI-SECBINFHSA-N 0 0 170.252 1.641 10 30 ADEERN CCC/C=N/[C@H](C(=O)[O-])C(C)C 238218927 572347456 /nfs/dbraw/zinc/34/74/56/572347456.db2.gz METDBVNNICECIH-QMEHYBMDSA-N 0 0 171.240 1.967 10 30 ADEERN COC(=O)C#Cc1ncc(C)cc1C 307119023 572347459 /nfs/dbraw/zinc/34/74/59/572347459.db2.gz RLNKGOPIXIAOAO-UHFFFAOYSA-N 0 0 189.214 1.223 10 30 ADEERN C=CCNC(=S)[C@H]1CCCC1=O 196615317 572347474 /nfs/dbraw/zinc/34/74/74/572347474.db2.gz BDNWYSPAHYSADA-ZETCQYMHSA-N 0 0 183.276 1.459 10 30 ADEERN C=CCNC(=S)[C@H]1CCCCC1=O 196615340 572347476 /nfs/dbraw/zinc/34/74/76/572347476.db2.gz BSBOSSZPWVXJGV-QMMMGPOBSA-N 0 0 197.303 1.849 10 30 ADEERN C#CCCn1cnc(C(C)(C)C)n1 307198356 572347510 /nfs/dbraw/zinc/34/75/10/572347510.db2.gz ALNWEQBMMZBTTH-UHFFFAOYSA-N 0 0 177.251 1.599 10 30 ADEERN C#CC[C@H](NN)c1sccc1F 307108600 572347537 /nfs/dbraw/zinc/34/75/37/572347537.db2.gz AYLKOSJFILWWCO-ZETCQYMHSA-N 0 0 184.239 1.415 10 30 ADEERN C=C(C)[C@@H](C)C[C@H](O)CCCO 307984459 572347541 /nfs/dbraw/zinc/34/75/41/572347541.db2.gz RJYQQRCNGBYDCO-VHSXEESVSA-N 0 0 172.268 1.722 10 30 ADEERN C=C[C@H](C)[C@@H](O)C[C@H](O)C(=C)C 307989696 572347573 /nfs/dbraw/zinc/34/75/73/572347573.db2.gz VRYRBVWKJYVMOI-GUBZILKMSA-N 0 0 170.252 1.497 10 30 ADEERN Cc1ccccc1-n1cc(C#N)c(N)n1 96868456 572347617 /nfs/dbraw/zinc/34/76/17/572347617.db2.gz KVZVCSKYIVSAPN-UHFFFAOYSA-N 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/nfs/dbraw/zinc/34/77/90/572347790.db2.gz QKTBEAFKGLHNSU-UHFFFAOYSA-N 0 0 195.291 1.046 10 30 ADEERN CC/C=C/C#CC#C/C=C\CO 307990585 572347824 /nfs/dbraw/zinc/34/78/24/572347824.db2.gz WJMVHQZOWHNQKE-YKNGABIKSA-N 0 0 160.216 1.508 10 30 ADEERN CC(/C=C\[C@@H]1OC1(C)C)=C/CO 307984978 572348519 /nfs/dbraw/zinc/34/85/19/572348519.db2.gz RQMREQMEAUWPPP-PMSRRNCFSA-N 0 0 168.236 1.659 10 30 ADEERN CCNC(=S)NN=C(CC)CC 307983875 572347880 /nfs/dbraw/zinc/34/78/80/572347880.db2.gz QJROZMGWRBGXTB-UHFFFAOYSA-N 0 0 187.312 1.646 10 30 ADEERN N#CCN(CC#N)CCCCCS 87056062 572347960 /nfs/dbraw/zinc/34/79/60/572347960.db2.gz FXLJRCDBLPZTCW-UHFFFAOYSA-N 0 0 197.307 1.436 10 30 ADEERN CC(C)C=NN(CCO)C(C)C 307985029 572347962 /nfs/dbraw/zinc/34/79/62/572347962.db2.gz RXZBEPBNJQGQSF-UHFFFAOYSA-N 0 0 172.272 1.331 10 30 ADEERN CC#CC[C@@H](O)C1(CC)CC1 307132484 572347968 /nfs/dbraw/zinc/34/79/68/572347968.db2.gz HUESJCKKJFUJLN-SECBINFHSA-N 0 0 152.237 1.951 10 30 ADEERN CN(CC#N)CC1(C(F)F)CC1 307984850 572348000 /nfs/dbraw/zinc/34/80/00/572348000.db2.gz QSXMAFCJNXEQFN-UHFFFAOYSA-N 0 0 174.194 1.487 10 30 ADEERN C=C[C@@H](C)CN(C)C(=O)NOC 307983880 572348037 /nfs/dbraw/zinc/34/80/37/572348037.db2.gz QKBKMVYEWFIVAB-SSDOTTSWSA-N 0 0 172.228 1.011 10 30 ADEERN C=CC[C@@H]1CCC[C@H]1NC(=S)NC 307111122 572348213 /nfs/dbraw/zinc/34/82/13/572348213.db2.gz LABIQZDNVBYJHD-RKDXNWHRSA-N 0 0 198.335 1.825 10 30 ADEERN C=C(CO)C[C@H]1CCCCC[C@H]1O 307190816 572348261 /nfs/dbraw/zinc/34/82/61/572348261.db2.gz APRVTQWSLBQSCP-GHMZBOCLSA-N 0 0 184.279 1.866 10 30 ADEERN N#CCN(CC#N)CCCCS 87056064 572348269 /nfs/dbraw/zinc/34/82/69/572348269.db2.gz YHCSXGWFBOVSDS-UHFFFAOYSA-N 0 0 183.280 1.046 10 30 ADEERN CCCCC[C@@H]1CCC(=O)N1CC=O 238219000 572348164 /nfs/dbraw/zinc/34/81/64/572348164.db2.gz XJKDEZRITZFSTM-SNVBAGLBSA-N 0 0 197.278 1.757 10 30 ADEERN NC(=O)CCCC1=CC(=O)CCC1 238641276 572348324 /nfs/dbraw/zinc/34/83/24/572348324.db2.gz BUJMEHYZAYWTFR-UHFFFAOYSA-N 0 0 181.235 1.321 10 30 ADEERN C/C(=N\CCO)c1ccc(C)o1 307990481 572348328 /nfs/dbraw/zinc/34/83/28/572348328.db2.gz WDSICOPAVYAJAX-CSKARUKUSA-N 0 0 167.208 1.389 10 30 ADEERN ON=CC[C@H](O)c1ccccc1 307984965 572348333 /nfs/dbraw/zinc/34/83/33/572348333.db2.gz RPYVSRRSOLLIPU-VIFPVBQESA-N 0 0 165.192 1.570 10 30 ADEERN SCCCCCN1CCOCC1 87054360 572348381 /nfs/dbraw/zinc/34/83/81/572348381.db2.gz MUZKLTAIDNNPOB-UHFFFAOYSA-N 0 0 189.324 1.419 10 30 ADEERN C=C(Br)C/C=C/CO 141023652 572348394 /nfs/dbraw/zinc/34/83/94/572348394.db2.gz AAKCFYODIKKVBI-NSCUHMNNSA-N 0 0 177.041 1.834 10 30 ADEERN ON=CC[C@@H](O)c1ccccc1 307984964 572348395 /nfs/dbraw/zinc/34/83/95/572348395.db2.gz RPYVSRRSOLLIPU-SECBINFHSA-N 0 0 165.192 1.570 10 30 ADEERN C=CCN(CC)c1cccnn1 307984389 572348434 /nfs/dbraw/zinc/34/84/34/572348434.db2.gz QNDDDYUUEBQRPY-UHFFFAOYSA-N 0 0 163.224 1.489 10 30 ADEERN C#CCON[C@@H]1CCC[C@@H]1CC 307984912 572348439 /nfs/dbraw/zinc/34/84/39/572348439.db2.gz QULOHWKPLIOBBS-VHSXEESVSA-N 0 0 167.252 1.720 10 30 ADEERN C#CCON[C@@H]1CCC[C@H]1CC 307984909 572348544 /nfs/dbraw/zinc/34/85/44/572348544.db2.gz QULOHWKPLIOBBS-NXEZZACHSA-N 0 0 167.252 1.720 10 30 ADEERN C#CCNc1cccc2c1C[C@H](O)C2 307199869 572348554 /nfs/dbraw/zinc/34/85/54/572348554.db2.gz BPHQXRBYIBYITG-SNVBAGLBSA-N 0 0 187.242 1.191 10 30 ADEERN CC#CCN[C@@H](C)c1cnc(C)cn1 307103516 572348633 /nfs/dbraw/zinc/34/86/33/572348633.db2.gz WPQGMYVZBPNYPD-JTQLQIEISA-N 0 0 189.262 1.459 10 30 ADEERN C=C(/C=C\C(=O)OCC)[C@@H](C)O 307989682 572348659 /nfs/dbraw/zinc/34/86/59/572348659.db2.gz VQUZZELGAPPEML-RPSMYOMKSA-N 0 0 170.208 1.043 10 30 ADEERN Cc1ccccc1-n1nncc1CC#N 214099465 572348735 /nfs/dbraw/zinc/34/87/35/572348735.db2.gz FZXHHAUKRQGFSP-UHFFFAOYSA-N 0 0 198.229 1.642 10 30 ADEERN C=C[C@@H](OC(C)=O)[C@@H](O)C(C)C 238219015 572348750 /nfs/dbraw/zinc/34/87/50/572348750.db2.gz PNXPBUPJOJDUKU-BDAKNGLRSA-N 0 0 172.224 1.121 10 30 ADEERN CCC[C@H](O)C#C/C=C\[C@@H](C)O 307984064 572348762 /nfs/dbraw/zinc/34/87/62/572348762.db2.gz RELZQQHLXWHBAY-UPINEFLWSA-N 0 0 168.236 1.088 10 30 ADEERN CCCCC=NNC(=S)NCC 307984840 572348773 /nfs/dbraw/zinc/34/87/73/572348773.db2.gz QSKLLAZWKAMBDP-UHFFFAOYSA-N 0 0 187.312 1.646 10 30 ADEERN CC1=CC(=O)C[C@H]1CC/C=C/CO 238217875 572348819 /nfs/dbraw/zinc/34/88/19/572348819.db2.gz FXXNMRVDMBLVKM-XCRNYIDWSA-N 0 0 180.247 1.850 10 30 ADEERN CCCCC#C[C@H](O)C(=O)OC(C)C 238217830 572348825 /nfs/dbraw/zinc/34/88/25/572348825.db2.gz VJHMPBFKEFHDOT-JTQLQIEISA-N 0 0 198.262 1.493 10 30 ADEERN COC(=O)CC1(ON=C(C)C)CCC1 234534040 572348854 /nfs/dbraw/zinc/34/88/54/572348854.db2.gz YVESAXGUZCPJHP-UHFFFAOYSA-N 0 0 199.250 1.885 10 30 ADEERN CCC/C=N/[C@@H](CC)C(N)=O 238218966 572348907 /nfs/dbraw/zinc/34/89/07/572348907.db2.gz SZDNMEBZAMUSTE-FSEMZKDTSA-N 0 0 156.229 1.121 10 30 ADEERN CCCC#CCCOCCO 238218838 572349030 /nfs/dbraw/zinc/34/90/30/572349030.db2.gz UPXIZZSQVOQYBB-UHFFFAOYSA-N 0 0 156.225 1.189 10 30 ADEERN C=C(C(C)C)[C@@H](O)[C@@H](O)C(C)C 238218857 572349079 /nfs/dbraw/zinc/34/90/79/572349079.db2.gz LCXQOSYJGJHBBY-VHSXEESVSA-N 0 0 172.268 1.576 10 30 ADEERN CCCCC#C[C@](C)(O)CCO 238218843 572349087 /nfs/dbraw/zinc/34/90/87/572349087.db2.gz FZZBPVDQYJCIDO-JTQLQIEISA-N 0 0 170.252 1.313 10 30 ADEERN C=C[C@H](C)[C@@H](CO)[C@@H](O)C(C)C 238218286 572349112 /nfs/dbraw/zinc/34/91/12/572349112.db2.gz BOSDHCTYPQHZQH-AEJSXWLSSA-N 0 0 172.268 1.434 10 30 ADEERN CCCC[C@H](O)[C@]12CCC[C@H]1O2 307987778 572349129 /nfs/dbraw/zinc/34/91/29/572349129.db2.gz UFLIZTNULVYRIO-IVZWLZJFSA-N 0 0 170.252 1.859 10 30 ADEERN C#CCON[C@H](C)c1ccoc1 307986281 572349240 /nfs/dbraw/zinc/34/92/40/572349240.db2.gz RFRZKIZJVCGECP-MRVPVSSYSA-N 0 0 165.192 1.495 10 30 ADEERN CCC/C=C/[C@H](O)C#C/C=C/OC 238217455 572349248 /nfs/dbraw/zinc/34/92/48/572349248.db2.gz VWWVHNRVDKDWOZ-BMSOGPECSA-N 0 0 180.247 1.867 10 30 ADEERN N#Cc1c(Cl)ccc(N)c1[N+](=O)[O-] 514260869 572349295 /nfs/dbraw/zinc/34/92/95/572349295.db2.gz LMYGWVQQLLWAPL-UHFFFAOYSA-N 0 0 197.581 1.702 10 30 ADEERN C=CC[C@H](O)[C@@H](C)[C@@H](O)C(C)C 238218064 572349322 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/nfs/dbraw/zinc/35/59/58/572355958.db2.gz VAMQZAMJMBUSNF-MRVPVSSYSA-N 0 0 168.240 1.405 10 30 ADEERN C[C@H](CC#N)[N@H+](C)CC1(O)CCCC1 83587293 572355967 /nfs/dbraw/zinc/35/59/67/572355967.db2.gz HCMZUZFMDPYVQE-SNVBAGLBSA-N 0 0 196.294 1.525 10 30 ADEERN C=CCCc1nnc([C@H](N)CC=C)o1 238649199 572356009 /nfs/dbraw/zinc/35/60/09/572356009.db2.gz LCPODMXFPHKAQH-MRVPVSSYSA-N 0 0 193.250 1.764 10 30 ADEERN C=CC[C@@H](N)c1nnc(CC2CC2)o1 238650056 572356021 /nfs/dbraw/zinc/35/60/21/572356021.db2.gz SYJNMMHNBMTWJO-MRVPVSSYSA-N 0 0 193.250 1.598 10 30 ADEERN C=C[C@@H](O)C#CCCCC 140987063 572357528 /nfs/dbraw/zinc/35/75/28/572357528.db2.gz MHRDIISTLAMZSD-SECBINFHSA-N 0 0 138.210 1.727 10 30 ADEERN CCC[C@H](C#N)CCC(=O)NC 76579997 572356098 /nfs/dbraw/zinc/35/60/98/572356098.db2.gz ZRGKCMMXFCDEMW-QMMMGPOBSA-N 0 0 168.240 1.452 10 30 ADEERN CC(C)NC(=O)CC[C@H](C)C#N 76580021 572356227 /nfs/dbraw/zinc/35/62/27/572356227.db2.gz CLHWNPDDRYWNHV-QMMMGPOBSA-N 0 0 168.240 1.451 10 30 ADEERN C=CCNC(=O)C[C@H](C#N)CC 76579913 572356311 /nfs/dbraw/zinc/35/63/11/572356311.db2.gz AXOAXMIRLPPHCM-MRVPVSSYSA-N 0 0 166.224 1.228 10 30 ADEERN CC[C@H](C#N)CCC(=O)N(C)C 76580009 572356325 /nfs/dbraw/zinc/35/63/25/572356325.db2.gz VGIXFCHFMKTOLT-QMMMGPOBSA-N 0 0 168.240 1.405 10 30 ADEERN CC(C)[C@@H](C#N)CC(=O)N(C)C 76579972 572356347 /nfs/dbraw/zinc/35/63/47/572356347.db2.gz BHTLBWUNQALCDT-MRVPVSSYSA-N 0 0 168.240 1.260 10 30 ADEERN CCNC(=O)C[C@H](C#N)C(C)C 76579963 572356358 /nfs/dbraw/zinc/35/63/58/572356358.db2.gz JPGGQWXRHXXFRF-MRVPVSSYSA-N 0 0 168.240 1.308 10 30 ADEERN O=C[C@@H](CCO)C1CCCCC1 238668099 572356366 /nfs/dbraw/zinc/35/63/66/572356366.db2.gz IYCRJHATYRWAFW-SNVBAGLBSA-N 0 0 170.252 1.764 10 30 ADEERN O=C[C@H](O)c1cccc(OC2CC2)c1 125565365 572356379 /nfs/dbraw/zinc/35/63/79/572356379.db2.gz DWAKEGGSOZZWRM-NSHDSACASA-N 0 0 192.214 1.460 10 30 ADEERN CNC(=O)CC[C@@H](C#N)C(C)C 76579989 572356395 /nfs/dbraw/zinc/35/63/95/572356395.db2.gz ZZNHCSIBDQIIRB-QMMMGPOBSA-N 0 0 168.240 1.308 10 30 ADEERN C#CC[C@@H](CCO)O[C@H]1CCCCO1 238668161 572356462 /nfs/dbraw/zinc/35/64/62/572356462.db2.gz JIQRDLDUHUSRPA-QWRGUYRKSA-N 0 0 198.262 1.304 10 30 ADEERN CCC[C@H](C#N)CC(=O)N(C)C 76579974 572356464 /nfs/dbraw/zinc/35/64/64/572356464.db2.gz VAMQZAMJMBUSNF-QMMMGPOBSA-N 0 0 168.240 1.405 10 30 ADEERN C=CCCOc1ncnc(Cl)c1N 236334073 572356541 /nfs/dbraw/zinc/35/65/41/572356541.db2.gz XQTISIIFKWQNPL-UHFFFAOYSA-N 0 0 199.641 1.667 10 30 ADEERN CC[C@@H](C#N)CCC(=O)NC 76579746 572356589 /nfs/dbraw/zinc/35/65/89/572356589.db2.gz VFEZQIXJPPNXKN-SSDOTTSWSA-N 0 0 154.213 1.062 10 30 ADEERN CC(=O)OC1=CC(=O)C[C@H](C)C1 140920819 572356614 /nfs/dbraw/zinc/35/66/14/572356614.db2.gz MKKVPEBVECZYMT-LURJTMIESA-N 0 0 168.192 1.432 10 30 ADEERN C=C1CCCC[C@@](C)(O)[C@@H]1O 307173741 572356655 /nfs/dbraw/zinc/35/66/55/572356655.db2.gz CYHZAQXWAXGPFK-RKDXNWHRSA-N 0 0 156.225 1.229 10 30 ADEERN C#CCN(C)C/C=C/Cl 307175002 572356667 /nfs/dbraw/zinc/35/66/67/572356667.db2.gz FNIXDYPQXLUWEV-SNAWJCMRSA-N 0 0 143.617 1.304 10 30 ADEERN CC[C@H](C#N)CC(=O)NC1CC1 76579906 572356709 /nfs/dbraw/zinc/35/67/09/572356709.db2.gz ZKVKCBGGKMMRRX-ZETCQYMHSA-N 0 0 166.224 1.205 10 30 ADEERN CCNC(=O)C[C@@H](C#N)CC 76579731 572356740 /nfs/dbraw/zinc/35/67/40/572356740.db2.gz PXMWRSYVSOGKEB-ZETCQYMHSA-N 0 0 154.213 1.062 10 30 ADEERN C=C[C@](O)(CCO)c1ccccc1 238666166 572356768 /nfs/dbraw/zinc/35/67/68/572356768.db2.gz JFKVSAIBKLSSCV-NSHDSACASA-N 0 0 178.231 1.443 10 30 ADEERN C=C[C@@H](CCO)c1ccccc1CO 238668066 572356829 /nfs/dbraw/zinc/35/68/29/572356829.db2.gz HKAFQEMYOGJJCG-JTQLQIEISA-N 0 0 192.258 1.831 10 30 ADEERN C=CC(=O)CCC[C@H](O)C=C 238665553 572356834 /nfs/dbraw/zinc/35/68/34/572356834.db2.gz QCDQCISEHLPGFO-MRVPVSSYSA-N 0 0 154.209 1.459 10 30 ADEERN C=CC(=C)C[C@@H](O)CCCCO 238664829 572356839 /nfs/dbraw/zinc/35/68/39/572356839.db2.gz NADYQGPVUBDMQM-JTQLQIEISA-N 0 0 170.252 1.642 10 30 ADEERN CCC[C@H](C#N)CC(=O)NC 76579726 572356856 /nfs/dbraw/zinc/35/68/56/572356856.db2.gz KILAUYXNBLRXSH-ZETCQYMHSA-N 0 0 154.213 1.062 10 30 ADEERN CCC[C@@H](C#N)CCC(=O)NC 76580001 572356865 /nfs/dbraw/zinc/35/68/65/572356865.db2.gz ZRGKCMMXFCDEMW-MRVPVSSYSA-N 0 0 168.240 1.452 10 30 ADEERN C/C(=C\C#C[C@H]1COC(C)(C)O1)CO 307153447 572356870 /nfs/dbraw/zinc/35/68/70/572356870.db2.gz UDVYMBYEDBTYMC-CYNRKNSPSA-N 0 0 196.246 1.080 10 30 ADEERN C#CC[C@@H](CCO)O[C@@H]1CCCCO1 238668136 572356809 /nfs/dbraw/zinc/35/68/09/572356809.db2.gz JIQRDLDUHUSRPA-WDEREUQCSA-N 0 0 198.262 1.304 10 30 ADEERN C=C(C)[C@@H](O)c1cc(OC)n(C)n1 300941873 572357041 /nfs/dbraw/zinc/35/70/41/572357041.db2.gz KGGDLHMDCXXNEH-SECBINFHSA-N 0 0 182.223 1.038 10 30 ADEERN CCC[C@@H](C#N)CC(=O)NCC 76579968 572357077 /nfs/dbraw/zinc/35/70/77/572357077.db2.gz RWTYVARSCBOTMV-MRVPVSSYSA-N 0 0 168.240 1.452 10 30 ADEERN CCNC(=O)CC[C@@H](C#N)CC 76580003 572357118 /nfs/dbraw/zinc/35/71/18/572357118.db2.gz IZGPBZUAGRDTKG-QMMMGPOBSA-N 0 0 168.240 1.452 10 30 ADEERN CC[C@@H](C#N)CCC(=O)N(C)C 76580012 572357173 /nfs/dbraw/zinc/35/71/73/572357173.db2.gz VGIXFCHFMKTOLT-MRVPVSSYSA-N 0 0 168.240 1.405 10 30 ADEERN C#CCCC[C@H](O)[C@H]1CCC=CC1=O 238665252 572357189 /nfs/dbraw/zinc/35/71/89/572357189.db2.gz LTKYHKKIJYFHFW-MNOVXSKESA-N 0 0 192.258 1.686 10 30 ADEERN C#CCOC(=O)[C@@H]1CCC[C@@H]1C 307191923 572357193 /nfs/dbraw/zinc/35/71/93/572357193.db2.gz LBDJNNRISNYFRC-DTWKUNHWSA-N 0 0 166.220 1.599 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H]1CCCCO1 307101550 572357237 /nfs/dbraw/zinc/35/72/37/572357237.db2.gz VFKUSVWZEQXMBM-IUCAKERBSA-N 0 0 182.219 1.120 10 30 ADEERN C=CCNc1nc(C2CC2)no1 307101467 572357244 /nfs/dbraw/zinc/35/72/44/572357244.db2.gz UZJUEBHSAIHCIA-UHFFFAOYSA-N 0 0 165.196 1.545 10 30 ADEERN C=CCC[C@H](O)[C@H]1CCC=CC1=O 238664270 572357456 /nfs/dbraw/zinc/35/74/56/572357456.db2.gz XJQCNMNDDYLINQ-ZJUUUORDSA-N 0 0 180.247 1.849 10 30 ADEERN C#CC(=O)N1C[C@H](C)CC[C@@H]1C 307186654 572357298 /nfs/dbraw/zinc/35/72/98/572357298.db2.gz UUXHWYQIEVYGOY-BDAKNGLRSA-N 0 0 165.236 1.267 10 30 ADEERN C=C[C@@H]1CC=C[C@H]1[C@H](O)C#CCOC 307132953 572357330 /nfs/dbraw/zinc/35/73/30/572357330.db2.gz MDOHGPADMSWYJR-IJLUTSLNSA-N 0 0 192.258 1.375 10 30 ADEERN N#C[C@H]1C[C@H]2C(=O)Nc3ccccc3[C@@H]12 238668908 572357332 /nfs/dbraw/zinc/35/73/32/572357332.db2.gz XYMOHGPBPUCILY-BCMRRPTOSA-N 0 0 198.225 1.882 10 30 ADEERN C[C@@H](CC#N)[N@H+](C)CC1(O)CCCC1 83587291 572357339 /nfs/dbraw/zinc/35/73/39/572357339.db2.gz HCMZUZFMDPYVQE-JTQLQIEISA-N 0 0 196.294 1.525 10 30 ADEERN COCCSCCOCCS 87097059 572357348 /nfs/dbraw/zinc/35/73/48/572357348.db2.gz CDAAVABKLDXBIH-UHFFFAOYSA-N 0 0 196.337 1.312 10 30 ADEERN C#CCONc1ccsc1[N+](=O)[O-] 307111054 572357351 /nfs/dbraw/zinc/35/73/51/572357351.db2.gz HXDSONURGSNTFJ-UHFFFAOYSA-N 0 0 198.203 1.633 10 30 ADEERN C=CCC[C@H](O)[C@@H]1CCC=CC1=O 238664161 572357381 /nfs/dbraw/zinc/35/73/81/572357381.db2.gz XJQCNMNDDYLINQ-UWVGGRQHSA-N 0 0 180.247 1.849 10 30 ADEERN CON=Cc1c[nH]c2ncccc12 393712942 572357419 /nfs/dbraw/zinc/35/74/19/572357419.db2.gz ASHLYABDIJATMV-UHFFFAOYSA-N 0 0 175.191 1.543 10 30 ADEERN C#C[C@H](C)OC(=O)C1(C)CCC1 307135843 572357424 /nfs/dbraw/zinc/35/74/24/572357424.db2.gz RYKFVHFUDKUWHK-QMMMGPOBSA-N 0 0 166.220 1.742 10 30 ADEERN C=C[C@H]1C(=O)[C@@H]2C=C[C@H]1C2 307133313 572357465 /nfs/dbraw/zinc/35/74/65/572357465.db2.gz MPDFKQGKFAAEIP-XLPZGREQSA-N 0 0 134.178 1.564 10 30 ADEERN C[N@H+](CCS)Cc1ccccn1 87058354 572357472 /nfs/dbraw/zinc/35/74/72/572357472.db2.gz MRTAMGIZWKIBGU-UHFFFAOYSA-N 0 0 182.292 1.443 10 30 ADEERN C=CC[C@H](C=O)CCCCO 238664350 572357479 /nfs/dbraw/zinc/35/74/79/572357479.db2.gz WZWNFBCXQPOABP-VIFPVBQESA-N 0 0 156.225 1.540 10 30 ADEERN O=c1ccn(CCCCS)cc1 87093000 572357483 /nfs/dbraw/zinc/35/74/83/572357483.db2.gz XSZHGJJGBZSOTN-UHFFFAOYSA-N 0 0 183.276 1.558 10 30 ADEERN CCC[C@H](C#N)CCC(=O)N(C)C 76580692 572357504 /nfs/dbraw/zinc/35/75/04/572357504.db2.gz ZYIGIRSSHKGJAM-VIFPVBQESA-N 0 0 182.267 1.795 10 30 ADEERN CC[C@@H](C)NC(=O)CC[C@H](C)C#N 76580721 572357512 /nfs/dbraw/zinc/35/75/12/572357512.db2.gz VKPQOJAGXGITCY-DTWKUNHWSA-N 0 0 182.267 1.841 10 30 ADEERN Cc1cc(=O)n(CCCCS)cn1 87093861 572357533 /nfs/dbraw/zinc/35/75/33/572357533.db2.gz BJJQYUKPENWTHP-UHFFFAOYSA-N 0 0 198.291 1.262 10 30 ADEERN CC[C@@H](CS)Cn1cccnc1=O 87091311 572357577 /nfs/dbraw/zinc/35/75/77/572357577.db2.gz CDQUNAMGHAVMDU-MRVPVSSYSA-N 0 0 198.291 1.199 10 30 ADEERN CC[C@H](C)NC(=O)CC[C@H](C)C#N 76580725 572357644 /nfs/dbraw/zinc/35/76/44/572357644.db2.gz VKPQOJAGXGITCY-IUCAKERBSA-N 0 0 182.267 1.841 10 30 ADEERN CCC[C@@H](C#N)CC(=O)NC(C)C 76580638 572357660 /nfs/dbraw/zinc/35/76/60/572357660.db2.gz HUKPXZGJGDNWCQ-SECBINFHSA-N 0 0 182.267 1.841 10 30 ADEERN N#CCCN(C/C=C/CS)C1CC1 87073346 572358490 /nfs/dbraw/zinc/35/84/90/572358490.db2.gz MJIAPHAWAAMYIU-OWOJBTEDSA-N 0 0 196.319 1.850 10 30 ADEERN O=c1cccnn1CCCCCS 87093032 572357670 /nfs/dbraw/zinc/35/76/70/572357670.db2.gz YUJMXXYPLOFVKP-UHFFFAOYSA-N 0 0 198.291 1.343 10 30 ADEERN CCC[C@@H](CS)Cn1cncn1 87090970 572357675 /nfs/dbraw/zinc/35/76/75/572357675.db2.gz VOTLWLMBCGTNAM-MRVPVSSYSA-N 0 0 185.296 1.624 10 30 ADEERN O[C@@H]1C=CC#CCCC1 238664280 572357678 /nfs/dbraw/zinc/35/76/78/572357678.db2.gz QCVHJCYEJOJAIT-QMMMGPOBSA-N 0 0 122.167 1.091 10 30 ADEERN Cc1nccn1CCOCCS 87091253 572357688 /nfs/dbraw/zinc/35/76/88/572357688.db2.gz XZPIGYHCHBYTPW-UHFFFAOYSA-N 0 0 186.280 1.138 10 30 ADEERN CC(C)N(CCS)CCC#N 87074899 572357767 /nfs/dbraw/zinc/35/77/67/572357767.db2.gz FBCMWHPIWMDNMP-UHFFFAOYSA-N 0 0 172.297 1.540 10 30 ADEERN C=C[C@H]1[C@@H](/C=C/C)[C@@H]1CO 307106078 572357780 /nfs/dbraw/zinc/35/77/80/572357780.db2.gz DKAKMJQPAVUQDY-RIFDXYLESA-N 0 0 138.210 1.603 10 30 ADEERN C=C[C@@H]1C[C@@H](O)[C@H]2OC(C)(C)O[C@@H]12 307172037 572357787 /nfs/dbraw/zinc/35/77/87/572357787.db2.gz HLVOZSBJQGUPJW-LURQLKTLSA-N 0 0 184.235 1.073 10 30 ADEERN N#C[C@@H]1C[C@H]2C(=O)Nc3ccccc3[C@@H]12 238668943 572357850 /nfs/dbraw/zinc/35/78/50/572357850.db2.gz XYMOHGPBPUCILY-JVUFJMBOSA-N 0 0 198.225 1.882 10 30 ADEERN CC#C[C@@H](O)c1ccc(C)cn1 307152425 572357862 /nfs/dbraw/zinc/35/78/62/572357862.db2.gz YDTSCAYWBKNBGZ-SNVBAGLBSA-N 0 0 161.204 1.447 10 30 ADEERN C#CCOC(=O)N[C@H]1CC[C@@H](C)C1 307126937 572357875 /nfs/dbraw/zinc/35/78/75/572357875.db2.gz BVNZOSJKEDUGLY-BDAKNGLRSA-N 0 0 181.235 1.534 10 30 ADEERN CC[C@@H](C#N)CC(=O)N[C@H](C)CC 76580650 572357880 /nfs/dbraw/zinc/35/78/80/572357880.db2.gz NJDNTHNYJFESOK-RKDXNWHRSA-N 0 0 182.267 1.841 10 30 ADEERN C#CCOC[C@@H](C=O)c1ccccc1 238658513 572359333 /nfs/dbraw/zinc/35/93/33/572359333.db2.gz YBULYTGWIVZQKQ-GFCCVEGCSA-N 0 0 188.226 1.619 10 30 ADEERN OCCCC[C@@H]1O[C@H]1/C=C/Cl 238663933 572357916 /nfs/dbraw/zinc/35/79/16/572357916.db2.gz UFUUQYZQSLFALB-VEVSIANRSA-N 0 0 176.643 1.669 10 30 ADEERN O=c1ccn(CCCCCS)cc1 87092987 572357918 /nfs/dbraw/zinc/35/79/18/572357918.db2.gz YDYXHGAQZYQKHT-UHFFFAOYSA-N 0 0 197.303 1.948 10 30 ADEERN CC[C@H](C#N)CC(=O)N1CCCC1 76580536 572357949 /nfs/dbraw/zinc/35/79/49/572357949.db2.gz OUAUGMNKPSDYLR-VIFPVBQESA-N 0 0 180.251 1.549 10 30 ADEERN CC[C@@H](C#N)CC(=O)N1CCCC1 76580538 572357970 /nfs/dbraw/zinc/35/79/70/572357970.db2.gz OUAUGMNKPSDYLR-SECBINFHSA-N 0 0 180.251 1.549 10 30 ADEERN Cc1ccc(=O)n(CCCCS)n1 87094433 572357979 /nfs/dbraw/zinc/35/79/79/572357979.db2.gz ZKINXBAOYQFLLP-UHFFFAOYSA-N 0 0 198.291 1.262 10 30 ADEERN C[C@H](C#N)CCC(=O)N1CCCC1 76580548 572357990 /nfs/dbraw/zinc/35/79/90/572357990.db2.gz QSUHLDAUBNEMOM-VIFPVBQESA-N 0 0 180.251 1.549 10 30 ADEERN CC[C@H](C#N)CC(=O)N[C@H](C)CC 76580655 572358045 /nfs/dbraw/zinc/35/80/45/572358045.db2.gz NJDNTHNYJFESOK-BDAKNGLRSA-N 0 0 182.267 1.841 10 30 ADEERN CC[C@H](C#N)CC(=O)N[C@@H](C)CC 76580656 572358070 /nfs/dbraw/zinc/35/80/70/572358070.db2.gz NJDNTHNYJFESOK-IUCAKERBSA-N 0 0 182.267 1.841 10 30 ADEERN CC[C@H](C#N)CCC(=O)NC(C)C 76580702 572358114 /nfs/dbraw/zinc/35/81/14/572358114.db2.gz YCYYFCDQTQFFOJ-VIFPVBQESA-N 0 0 182.267 1.841 10 30 ADEERN CC(C)C[C@@H](C#N)CC(=O)N(C)C 76580616 572358120 /nfs/dbraw/zinc/35/81/20/572358120.db2.gz GSYAURHNIBAEDF-SECBINFHSA-N 0 0 182.267 1.651 10 30 ADEERN O=[N+]([O-])c1ccn(CCCS)n1 87094059 572358123 /nfs/dbraw/zinc/35/81/23/572358123.db2.gz HUMPYTPNJUGQBS-UHFFFAOYSA-N 0 0 187.224 1.111 10 30 ADEERN O[C@H]1CCCC=C1C#Cc1ccccn1 238665962 572358124 /nfs/dbraw/zinc/35/81/24/572358124.db2.gz POZLILALQZOEPN-ZDUSSCGKSA-N 0 0 199.253 1.904 10 30 ADEERN O=c1ncccn1CCCCCS 87091280 572358170 /nfs/dbraw/zinc/35/81/70/572358170.db2.gz QNVYSKQKTYUKAP-UHFFFAOYSA-N 0 0 198.291 1.343 10 30 ADEERN C#CCCC[C@H](O)[C@@H]1CCC=CC1=O 238665226 572358174 /nfs/dbraw/zinc/35/81/74/572358174.db2.gz LTKYHKKIJYFHFW-QWRGUYRKSA-N 0 0 192.258 1.686 10 30 ADEERN Cc1nc(C)n(CCCCCS)n1 87093995 572358192 /nfs/dbraw/zinc/35/81/92/572358192.db2.gz CACNSPKPANPQQA-UHFFFAOYSA-N 0 0 199.323 1.995 10 30 ADEERN CC(C)[C@H](C#N)CCC(=O)N(C)C 76580686 572358198 /nfs/dbraw/zinc/35/81/98/572358198.db2.gz FKJLHXVCPUJDRS-VIFPVBQESA-N 0 0 182.267 1.651 10 30 ADEERN CCN(CC)C(=O)CC[C@@H](C)C#N 76580728 572358206 /nfs/dbraw/zinc/35/82/06/572358206.db2.gz KOCCSWJLMKZSRR-SECBINFHSA-N 0 0 182.267 1.795 10 30 ADEERN CCN(C/C=C/CS)C[C@@H](C)C#N 87074792 572360658 /nfs/dbraw/zinc/36/06/58/572360658.db2.gz GJKHAIPZIHLOIJ-YEZKRMTDSA-N 0 0 198.335 1.954 10 30 ADEERN N#CCCN(CCCS)C1CC1 87073307 572358236 /nfs/dbraw/zinc/35/82/36/572358236.db2.gz XDWHSEPPIDDHOA-UHFFFAOYSA-N 0 0 184.308 1.684 10 30 ADEERN CCNC(=O)CC[C@H](C#N)C(C)C 76580675 572358237 /nfs/dbraw/zinc/35/82/37/572358237.db2.gz RAUZMOZFIQJANE-SECBINFHSA-N 0 0 182.267 1.698 10 30 ADEERN CCCNC(=O)C[C@@H](C#N)C(C)C 76580618 572358240 /nfs/dbraw/zinc/35/82/40/572358240.db2.gz SGEMOCGOSIGJLN-VIFPVBQESA-N 0 0 182.267 1.698 10 30 ADEERN CC[C@H](CS)Cn1cccnc1=O 87091309 572358245 /nfs/dbraw/zinc/35/82/45/572358245.db2.gz CDQUNAMGHAVMDU-QMMMGPOBSA-N 0 0 198.291 1.199 10 30 ADEERN C#CCOC(=O)Nc1c(C)n[nH]c1C 307187064 572358249 /nfs/dbraw/zinc/35/82/49/572358249.db2.gz VKFSCFWXOCLCNJ-UHFFFAOYSA-N 0 0 193.206 1.208 10 30 ADEERN O=[N+]([O-])c1cn(C/C=C/CS)cn1 87091973 572358257 /nfs/dbraw/zinc/35/82/57/572358257.db2.gz IDMDNHITTVYRML-OWOJBTEDSA-N 0 0 199.235 1.277 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](C)CC1(C)C 307160575 572358260 /nfs/dbraw/zinc/35/82/60/572358260.db2.gz WMSVTRQPOZGSRH-RKDXNWHRSA-N 0 0 197.278 1.746 10 30 ADEERN CC(C)C[C@H](C#N)CC(=O)N(C)C 76580612 572358274 /nfs/dbraw/zinc/35/82/74/572358274.db2.gz GSYAURHNIBAEDF-VIFPVBQESA-N 0 0 182.267 1.651 10 30 ADEERN CC(C)(C)C#CCN1CCCCN1 307164225 572358275 /nfs/dbraw/zinc/35/82/75/572358275.db2.gz JQNNFZBCOYYSPT-UHFFFAOYSA-N 0 0 180.295 1.636 10 30 ADEERN CC[C@H](CS)Cn1cnc(C#N)n1 87094290 572358286 /nfs/dbraw/zinc/35/82/86/572358286.db2.gz FIMBBOQRRQKANB-ZETCQYMHSA-N 0 0 196.279 1.106 10 30 ADEERN C=C[C@@H]1CC[C@H]1[C@H](O)CC 307173331 572358290 /nfs/dbraw/zinc/35/82/90/572358290.db2.gz CVJMRFDVAUVYFZ-IWSPIJDZSA-N 0 0 140.226 1.970 10 30 ADEERN CCc1nc(CC)n(CCCS)n1 87095351 572358352 /nfs/dbraw/zinc/35/83/52/572358352.db2.gz BHULGYNEHYFNQQ-UHFFFAOYSA-N 0 0 199.323 1.723 10 30 ADEERN CCN(CCS)C[C@H](C)C#N 87074754 572358361 /nfs/dbraw/zinc/35/83/61/572358361.db2.gz BWMNZDKNHHANFR-MRVPVSSYSA-N 0 0 172.297 1.398 10 30 ADEERN CC[C@H](C#N)CC(=O)NCC(C)C 76580647 572358362 /nfs/dbraw/zinc/35/83/62/572358362.db2.gz HNBAMPPFIWPESV-VIFPVBQESA-N 0 0 182.267 1.698 10 30 ADEERN O=[N+]([O-])c1cn(CCCS)cn1 87091975 572358385 /nfs/dbraw/zinc/35/83/85/572358385.db2.gz JQNBURWJCCWITO-UHFFFAOYSA-N 0 0 187.224 1.111 10 30 ADEERN CC[C@@H](CS)Cn1nc(C)nc1C 87094028 572358387 /nfs/dbraw/zinc/35/83/87/572358387.db2.gz ZESZANNKAXTVPV-SECBINFHSA-N 0 0 199.323 1.851 10 30 ADEERN C[C@@H](C#N)CCC(=O)NC(C)(C)C 76580735 572358413 /nfs/dbraw/zinc/35/84/13/572358413.db2.gz WSCOWCXCDVNQFA-MRVPVSSYSA-N 0 0 182.267 1.841 10 30 ADEERN CCN(C/C=C/CS)CCC#N 87073899 572358428 /nfs/dbraw/zinc/35/84/28/572358428.db2.gz XFTAYJHVRHHXGL-ONEGZZNKSA-N 0 0 184.308 1.708 10 30 ADEERN O=C1CCCCN1CCCCS 87092219 572358466 /nfs/dbraw/zinc/35/84/66/572358466.db2.gz ORGVGZZHEVAYFG-UHFFFAOYSA-N 0 0 187.308 1.709 10 30 ADEERN CCC[C@@H](C#N)CC(=O)NC1CC1 76580525 572358508 /nfs/dbraw/zinc/35/85/08/572358508.db2.gz ZMMLRBWMOSCFSD-MRVPVSSYSA-N 0 0 180.251 1.595 10 30 ADEERN CC[C@@H](C)NC(=O)CC[C@@H](C)C#N 76580718 572358514 /nfs/dbraw/zinc/35/85/14/572358514.db2.gz VKPQOJAGXGITCY-RKDXNWHRSA-N 0 0 182.267 1.841 10 30 ADEERN CC[C@@H](C#N)CC(=O)NC(C)(C)C 76580666 572358533 /nfs/dbraw/zinc/35/85/33/572358533.db2.gz GDDFVGCYIHKCNT-MRVPVSSYSA-N 0 0 182.267 1.841 10 30 ADEERN CC(C)[C@H](C#N)CC(=O)NC1CC1 76580520 572358573 /nfs/dbraw/zinc/35/85/73/572358573.db2.gz HGFJMTLMIWLJAJ-QMMMGPOBSA-N 0 0 180.251 1.451 10 30 ADEERN CC[C@H](C)NC(=O)CC[C@@H](C)C#N 76580719 572358592 /nfs/dbraw/zinc/35/85/92/572358592.db2.gz VKPQOJAGXGITCY-BDAKNGLRSA-N 0 0 182.267 1.841 10 30 ADEERN CC[C@@H](C#N)CC(=O)N(CC)CC 76580661 572358617 /nfs/dbraw/zinc/35/86/17/572358617.db2.gz PSWPMVFJZFBYBN-SECBINFHSA-N 0 0 182.267 1.795 10 30 ADEERN C#CC[C@](C)(O)[C@@H]1C[C@@H]1C 307157803 572358770 /nfs/dbraw/zinc/35/87/70/572358770.db2.gz QYTJUHHHSXYISG-YIZRAAEISA-N 0 0 138.210 1.417 10 30 ADEERN C=C[C@H](O)C#CCCCC 140987243 572358773 /nfs/dbraw/zinc/35/87/73/572358773.db2.gz MHRDIISTLAMZSD-VIFPVBQESA-N 0 0 138.210 1.727 10 30 ADEERN CC(C)CNC(=O)CC[C@H](C)C#N 76580716 572358812 /nfs/dbraw/zinc/35/88/12/572358812.db2.gz JUAHGZPPIYCKDH-VIFPVBQESA-N 0 0 182.267 1.698 10 30 ADEERN Cc1ccnn1CCOCCS 87094886 572358830 /nfs/dbraw/zinc/35/88/30/572358830.db2.gz BDEIWLAMRNBEAS-UHFFFAOYSA-N 0 0 186.280 1.138 10 30 ADEERN O=C[C@H](O)CCCCCCCCO 238655841 572358833 /nfs/dbraw/zinc/35/88/33/572358833.db2.gz LAKTWGSOZGUTAY-SNVBAGLBSA-N 0 0 188.267 1.269 10 30 ADEERN CC(C)(C)[C@@H](CS)Cn1cncn1 87091000 572358835 /nfs/dbraw/zinc/35/88/35/572358835.db2.gz REIATCWYQBLEMF-MRVPVSSYSA-N 0 0 199.323 1.870 10 30 ADEERN CCNC(=O)C[C@H](C#N)CC(C)C 76580607 572358846 /nfs/dbraw/zinc/35/88/46/572358846.db2.gz HTRBNPDNKDKFGT-SECBINFHSA-N 0 0 182.267 1.698 10 30 ADEERN CCN(CCC#N)CC1(CS)CC1 87073897 572358880 /nfs/dbraw/zinc/35/88/80/572358880.db2.gz FPOJYUIQWAJFIN-UHFFFAOYSA-N 0 0 198.335 1.932 10 30 ADEERN CCc1nccn1C/C=C/CS 87094656 572358893 /nfs/dbraw/zinc/35/88/93/572358893.db2.gz JQGOHEZSZMUBLT-ONEGZZNKSA-N 0 0 182.292 1.932 10 30 ADEERN CC(C)[C@@H](C#N)CC(=O)NC1CC1 76580522 572358901 /nfs/dbraw/zinc/35/89/01/572358901.db2.gz HGFJMTLMIWLJAJ-MRVPVSSYSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@@H]1CC(=O)N(CCCCS)C1 87094351 572358902 /nfs/dbraw/zinc/35/89/02/572358902.db2.gz NYPRYYPMOIIMSE-MRVPVSSYSA-N 0 0 187.308 1.565 10 30 ADEERN CNC(=O)CC[C@H](C#N)CC(C)C 76580669 572358905 /nfs/dbraw/zinc/35/89/05/572358905.db2.gz QHUZUIAVQMDBIY-VIFPVBQESA-N 0 0 182.267 1.698 10 30 ADEERN O=CCCC1=CC[C@H]1CCO 238658110 572358912 /nfs/dbraw/zinc/35/89/12/572358912.db2.gz YLBLWHOZMGIBBB-VIFPVBQESA-N 0 0 154.209 1.294 10 30 ADEERN CON=C(C)c1ccc(C#N)cc1 393710298 572358918 /nfs/dbraw/zinc/35/89/18/572358918.db2.gz HSJDBAMBLBCEFW-UHFFFAOYSA-N 0 0 174.203 1.929 10 30 ADEERN O=C1CCC2(CCCC2)C1=O 238658697 572358939 /nfs/dbraw/zinc/35/89/39/572358939.db2.gz ZKPNGDVYMJTAFN-UHFFFAOYSA-N 0 0 152.193 1.962 10 30 ADEERN C#Cc1ccnn1CCC(=C)C 307143044 572358946 /nfs/dbraw/zinc/35/89/46/572358946.db2.gz KIPNSRKDATVAON-UHFFFAOYSA-N 0 0 160.220 1.831 10 30 ADEERN CCN(CC)C(=O)CC[C@H](C)C#N 76580731 572358948 /nfs/dbraw/zinc/35/89/48/572358948.db2.gz KOCCSWJLMKZSRR-VIFPVBQESA-N 0 0 182.267 1.795 10 30 ADEERN CCC[C@H](C#N)CC(=O)NC1CC1 76580524 572358969 /nfs/dbraw/zinc/35/89/69/572358969.db2.gz ZMMLRBWMOSCFSD-QMMMGPOBSA-N 0 0 180.251 1.595 10 30 ADEERN C#C[C@@H](CC)NC(=S)NC(C)C 307187609 572358977 /nfs/dbraw/zinc/35/89/77/572358977.db2.gz ABKKRMDSXOSHGJ-QMMMGPOBSA-N 0 0 184.308 1.271 10 30 ADEERN CC(C)[C@@H](CS)Cn1cncn1 87090950 572359021 /nfs/dbraw/zinc/35/90/21/572359021.db2.gz RKWKOSAAIGACNO-MRVPVSSYSA-N 0 0 185.296 1.480 10 30 ADEERN CC(C)[C@@H](C#N)CCC(=O)N(C)C 76580689 572359128 /nfs/dbraw/zinc/35/91/28/572359128.db2.gz FKJLHXVCPUJDRS-SECBINFHSA-N 0 0 182.267 1.651 10 30 ADEERN C=CC[C@H](O)C(=O)c1ccco1 238659328 572359142 /nfs/dbraw/zinc/35/91/42/572359142.db2.gz AXYFDHVGCSGIOC-ZETCQYMHSA-N 0 0 166.176 1.399 10 30 ADEERN CC(C)NC(=O)C[C@H](C#N)C(C)C 76580628 572359154 /nfs/dbraw/zinc/35/91/54/572359154.db2.gz STWRZZUGXMCUQL-SECBINFHSA-N 0 0 182.267 1.697 10 30 ADEERN C=C1C[C@H](CCCCCO)OC1=O 238659006 572359156 /nfs/dbraw/zinc/35/91/56/572359156.db2.gz CYEQEBRXANWNIW-VIFPVBQESA-N 0 0 184.235 1.411 10 30 ADEERN N#CCSCCCCCCO 238656739 572359159 /nfs/dbraw/zinc/35/91/59/572359159.db2.gz VJNACRFIZFOIOS-UHFFFAOYSA-N 0 0 173.281 1.796 10 30 ADEERN CCN(CCS)C[C@@H](C)C#N 87074751 572359180 /nfs/dbraw/zinc/35/91/80/572359180.db2.gz BWMNZDKNHHANFR-QMMMGPOBSA-N 0 0 172.297 1.398 10 30 ADEERN C[C@H]1CC(=O)N(CCCCS)C1 87094354 572359194 /nfs/dbraw/zinc/35/91/94/572359194.db2.gz NYPRYYPMOIIMSE-QMMMGPOBSA-N 0 0 187.308 1.565 10 30 ADEERN SCCCCCn1cccn1 87090909 572359233 /nfs/dbraw/zinc/35/92/33/572359233.db2.gz VECZERAKJPKUBX-UHFFFAOYSA-N 0 0 170.281 1.983 10 30 ADEERN Cc1cnn(CCOCCS)c1 87092665 572359243 /nfs/dbraw/zinc/35/92/43/572359243.db2.gz GNMCYGDOXFWUFT-UHFFFAOYSA-N 0 0 186.280 1.138 10 30 ADEERN CC[C@](C)(O)C#Cc1ccccn1 307133671 572359291 /nfs/dbraw/zinc/35/92/91/572359291.db2.gz NDLVPJSSPMMUEV-NSHDSACASA-N 0 0 175.231 1.594 10 30 ADEERN OCCCOCC#Cc1ccccc1 238672592 572359296 /nfs/dbraw/zinc/35/92/96/572359296.db2.gz RIEHOZHGWRYOAV-UHFFFAOYSA-N 0 0 190.242 1.437 10 30 ADEERN C[C@@H](CCS)CCn1cncn1 87090959 572359321 /nfs/dbraw/zinc/35/93/21/572359321.db2.gz RLNQYQQRUYQCDX-MRVPVSSYSA-N 0 0 185.296 1.624 10 30 ADEERN O=CCCC1=C[C@@H](CCO)C1 238672297 572359351 /nfs/dbraw/zinc/35/93/51/572359351.db2.gz AJEJJHPFURJOCN-SECBINFHSA-N 0 0 154.209 1.294 10 30 ADEERN OCC#CCCCCc1ccco1 238672611 572359357 /nfs/dbraw/zinc/35/93/57/572359357.db2.gz ZDJAKSAQFYCJCU-UHFFFAOYSA-N 0 0 178.231 1.988 10 30 ADEERN Cc1cccn(CCCCS)c1=O 87094611 572359427 /nfs/dbraw/zinc/35/94/27/572359427.db2.gz 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ASNCXXUIXMRAKE-VIFPVBQESA-N 0 0 197.303 1.804 10 30 ADEERN N#CCCCC[C@H](C#N)C=O 238658393 572359441 /nfs/dbraw/zinc/35/94/41/572359441.db2.gz BJKRULOITPXNOU-MRVPVSSYSA-N 0 0 150.181 1.409 10 30 ADEERN O=CCCC1=CC[C@@H]1CCO 238672457 572359464 /nfs/dbraw/zinc/35/94/64/572359464.db2.gz YLBLWHOZMGIBBB-SECBINFHSA-N 0 0 154.209 1.294 10 30 ADEERN CC[C@@H](CS)Cn1ccccc1=O 87090882 572359503 /nfs/dbraw/zinc/35/95/03/572359503.db2.gz ASNCXXUIXMRAKE-SECBINFHSA-N 0 0 197.303 1.804 10 30 ADEERN SCCCCCCn1cncn1 87090977 572359549 /nfs/dbraw/zinc/35/95/49/572359549.db2.gz BVETYHWGJJQSQK-UHFFFAOYSA-N 0 0 185.296 1.768 10 30 ADEERN Cc1cccc(=O)n1CCCCS 87092697 572359584 /nfs/dbraw/zinc/35/95/84/572359584.db2.gz RQMGLGAYFAQYDV-UHFFFAOYSA-N 0 0 197.303 1.867 10 30 ADEERN C#C[C@](C)(CC)N1C(=O)C=C(C)C1=O 307126517 572359592 /nfs/dbraw/zinc/35/95/92/572359592.db2.gz BKRWCNUXBBRWMD-LLVKDONJSA-N 0 0 191.230 1.103 10 30 ADEERN COC(=O)[C@@H](C)NCCC(C)(C)C#N 83638543 572359609 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572359714 /nfs/dbraw/zinc/35/97/14/572359714.db2.gz NBLUZIBHZRZIMZ-LBPRGKRZSA-N 0 0 190.242 1.977 10 30 ADEERN COC(=O)[C@H](C)NCCC(C)(C)C#N 83638542 572359716 /nfs/dbraw/zinc/35/97/16/572359716.db2.gz ALTHXMWNYLXOGO-QMMMGPOBSA-N 0 0 198.266 1.077 10 30 ADEERN C[C@H](C#N)CCC(=O)NC(C)(C)C 76580732 572359719 /nfs/dbraw/zinc/35/97/19/572359719.db2.gz WSCOWCXCDVNQFA-QMMMGPOBSA-N 0 0 182.267 1.841 10 30 ADEERN C=C[C@@H]1C[C@H]1[C@H](C)CO 307131886 572359733 /nfs/dbraw/zinc/35/97/33/572359733.db2.gz LNXFVWFWWCJLLS-PRJMDXOYSA-N 0 0 126.199 1.437 10 30 ADEERN SCCCCCn1ccnc1 87091019 572359762 /nfs/dbraw/zinc/35/97/62/572359762.db2.gz AZGJFBAYMGMZAK-UHFFFAOYSA-N 0 0 170.281 1.983 10 30 ADEERN CCC[C@@H](C#N)CCC(=O)N(C)C 76580694 572359766 /nfs/dbraw/zinc/35/97/66/572359766.db2.gz ZYIGIRSSHKGJAM-SECBINFHSA-N 0 0 182.267 1.795 10 30 ADEERN O=CCCC1=C[C@H](CCO)C1 238657929 572359780 /nfs/dbraw/zinc/35/97/80/572359780.db2.gz AJEJJHPFURJOCN-VIFPVBQESA-N 0 0 154.209 1.294 10 30 ADEERN C=CC[C@@H](O)CCCCCO 238658936 572359801 /nfs/dbraw/zinc/35/98/01/572359801.db2.gz AKOFRGWIFUHBLU-SECBINFHSA-N 0 0 158.241 1.476 10 30 ADEERN CCNC(=O)C[C@@H](C#N)CC(C)C 76580608 572359809 /nfs/dbraw/zinc/35/98/09/572359809.db2.gz HTRBNPDNKDKFGT-VIFPVBQESA-N 0 0 182.267 1.698 10 30 ADEERN CC[C@H](C#N)CC(=O)N(CC)CC 76580659 572359816 /nfs/dbraw/zinc/35/98/16/572359816.db2.gz PSWPMVFJZFBYBN-VIFPVBQESA-N 0 0 182.267 1.795 10 30 ADEERN C=C1C[C@@H](CCCCCO)OC1=O 238658501 572359832 /nfs/dbraw/zinc/35/98/32/572359832.db2.gz CYEQEBRXANWNIW-SECBINFHSA-N 0 0 184.235 1.411 10 30 ADEERN C=CCC1(CC=C)COCC[C@H]1O 238657023 572359836 /nfs/dbraw/zinc/35/98/36/572359836.db2.gz ZZBKQKUPNAAIEY-SNVBAGLBSA-N 0 0 182.263 1.906 10 30 ADEERN C[C@@H](C#N)CN(C)C/C=C/CS 87072526 572359852 /nfs/dbraw/zinc/35/98/52/572359852.db2.gz JQPVXBLQYZMUHY-NWALNABHSA-N 0 0 184.308 1.564 10 30 ADEERN O=C[C@@H](O)CCCCCCCCO 238655901 572359857 /nfs/dbraw/zinc/35/98/57/572359857.db2.gz LAKTWGSOZGUTAY-JTQLQIEISA-N 0 0 188.267 1.269 10 30 ADEERN CC[C@@H](CS)Cn1ncccc1=O 87093062 572359876 /nfs/dbraw/zinc/35/98/76/572359876.db2.gz KCPQIIPLANPVED-MRVPVSSYSA-N 0 0 198.291 1.199 10 30 ADEERN C=CCNC(=O)C[C@@H](C#N)C(C)C 76580527 572359881 /nfs/dbraw/zinc/35/98/81/572359881.db2.gz VGETZYUZRMDNIX-VIFPVBQESA-N 0 0 180.251 1.474 10 30 ADEERN CC(C)CNC(=O)CC[C@@H](C)C#N 76580712 572359892 /nfs/dbraw/zinc/35/98/92/572359892.db2.gz JUAHGZPPIYCKDH-SECBINFHSA-N 0 0 182.267 1.698 10 30 ADEERN CC(C)(C)[C@H](CS)Cn1cncn1 87090998 572359897 /nfs/dbraw/zinc/35/98/97/572359897.db2.gz REIATCWYQBLEMF-QMMMGPOBSA-N 0 0 199.323 1.870 10 30 ADEERN CC[C@H](CS)CN1CCOC1=O 87092102 572359975 /nfs/dbraw/zinc/35/99/75/572359975.db2.gz CRHKCYNDRIVYPU-ZETCQYMHSA-N 0 0 189.280 1.395 10 30 ADEERN CCCc1nnsc1C#N 83582589 572359980 /nfs/dbraw/zinc/35/99/80/572359980.db2.gz FDLHPLZDNKNQPS-UHFFFAOYSA-N 0 0 153.210 1.362 10 30 ADEERN C=CC[C@H](NN)c1coc(C)n1 307997228 572360000 /nfs/dbraw/zinc/36/00/00/572360000.db2.gz CRXUZXZFDBEIMD-ZETCQYMHSA-N 0 0 167.212 1.064 10 30 ADEERN C[C@H](CCS)CCn1cncn1 87090958 572360013 /nfs/dbraw/zinc/36/00/13/572360013.db2.gz RLNQYQQRUYQCDX-QMMMGPOBSA-N 0 0 185.296 1.624 10 30 ADEERN CC[C@@H](CS)CN1CCOC1=O 87092104 572360021 /nfs/dbraw/zinc/36/00/21/572360021.db2.gz CRHKCYNDRIVYPU-SSDOTTSWSA-N 0 0 189.280 1.395 10 30 ADEERN CC[C@H](C)NC(=O)C[C@H](C#N)CC 76580652 572360036 /nfs/dbraw/zinc/36/00/36/572360036.db2.gz NJDNTHNYJFESOK-DTWKUNHWSA-N 0 0 182.267 1.841 10 30 ADEERN CC/C=C/CC[C@@]1(C=O)CO1 238220496 572360050 /nfs/dbraw/zinc/36/00/50/572360050.db2.gz HJGIWLAAMFCYKL-CDAZIORVSA-N 0 0 154.209 1.701 10 30 ADEERN C=CC(=C)C[C@H](O)CCCCO 238662769 572360052 /nfs/dbraw/zinc/36/00/52/572360052.db2.gz NADYQGPVUBDMQM-SNVBAGLBSA-N 0 0 170.252 1.642 10 30 ADEERN CNC(=O)CC[C@@H](C#N)CC(C)C 76580668 572360080 /nfs/dbraw/zinc/36/00/80/572360080.db2.gz QHUZUIAVQMDBIY-SECBINFHSA-N 0 0 182.267 1.698 10 30 ADEERN CC#C[C@H](O)c1ccc(C)cn1 307152424 572360098 /nfs/dbraw/zinc/36/00/98/572360098.db2.gz YDTSCAYWBKNBGZ-JTQLQIEISA-N 0 0 161.204 1.447 10 30 ADEERN CC[C@H](C#N)CC(=O)NC(C)(C)C 76580664 572360110 /nfs/dbraw/zinc/36/01/10/572360110.db2.gz GDDFVGCYIHKCNT-QMMMGPOBSA-N 0 0 182.267 1.841 10 30 ADEERN C=C1C[C@H](O)[C@H](C)C=C1[C@@H](C)CO 221738835 572360114 /nfs/dbraw/zinc/36/01/14/572360114.db2.gz WOXKOLUHKAMTBO-YWVKMMECSA-N 0 0 182.263 1.498 10 30 ADEERN CC[C@@H](C#N)CCC(=O)NC(C)C 76580705 572360125 /nfs/dbraw/zinc/36/01/25/572360125.db2.gz YCYYFCDQTQFFOJ-SECBINFHSA-N 0 0 182.267 1.841 10 30 ADEERN CCc1nc(CC)n(CCS)n1 87095331 572360171 /nfs/dbraw/zinc/36/01/71/572360171.db2.gz FLXNDZCNKPGKOE-UHFFFAOYSA-N 0 0 185.296 1.333 10 30 ADEERN CC#C[C@@]1(O)CCC[C@@H](C)C1 307115832 572360203 /nfs/dbraw/zinc/36/02/03/572360203.db2.gz WSMOBJLRRWLWBD-NXEZZACHSA-N 0 0 152.237 1.951 10 30 ADEERN CCC[C@H](C#N)CC(=O)NC(C)C 76580633 572360226 /nfs/dbraw/zinc/36/02/26/572360226.db2.gz HUKPXZGJGDNWCQ-VIFPVBQESA-N 0 0 182.267 1.841 10 30 ADEERN C=CC[C@H]1CCC[C@@H]1NC(=S)NC 307111121 572361311 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572360415 /nfs/dbraw/zinc/36/04/15/572360415.db2.gz VDPIITWPQZTHAT-SECBINFHSA-N 0 0 179.267 1.770 10 30 ADEERN CC[C@H](C#N)CCC(=O)NC1CC1 76580539 572360418 /nfs/dbraw/zinc/36/04/18/572360418.db2.gz WFYLTQZCLHBYHC-QMMMGPOBSA-N 0 0 180.251 1.595 10 30 ADEERN CC(C)NC(=O)C[C@@H](C#N)C(C)C 76580626 572360426 /nfs/dbraw/zinc/36/04/26/572360426.db2.gz STWRZZUGXMCUQL-VIFPVBQESA-N 0 0 182.267 1.697 10 30 ADEERN CC#C/C=C(\C)[C@@H]1C=C[C@H](O)C1 307997365 572360443 /nfs/dbraw/zinc/36/04/43/572360443.db2.gz CVYFDRXJNXBTRY-DTGHLQKHSA-N 0 0 162.232 1.893 10 30 ADEERN CCCNC(=O)C[C@H](C#N)C(C)C 76580620 572360454 /nfs/dbraw/zinc/36/04/54/572360454.db2.gz SGEMOCGOSIGJLN-SECBINFHSA-N 0 0 182.267 1.698 10 30 ADEERN SCCCCCn1cncn1 87090961 572360466 /nfs/dbraw/zinc/36/04/66/572360466.db2.gz GWAFSCPWIQGDGA-UHFFFAOYSA-N 0 0 171.269 1.378 10 30 ADEERN CC[C@H](CS)Cn1cnccc1=O 87093328 572360524 /nfs/dbraw/zinc/36/05/24/572360524.db2.gz KGGIWRKFCUDXAG-QMMMGPOBSA-N 0 0 198.291 1.199 10 30 ADEERN CC[C@@H](CS)Cn1cnc(C#N)n1 87094291 572360529 /nfs/dbraw/zinc/36/05/29/572360529.db2.gz FIMBBOQRRQKANB-SSDOTTSWSA-N 0 0 196.279 1.106 10 30 ADEERN C=CCCCCNC#N 307110774 572360544 /nfs/dbraw/zinc/36/05/44/572360544.db2.gz MOMINNQRYOEMKN-UHFFFAOYSA-N 0 0 124.187 1.413 10 30 ADEERN C[C@H](C#N)CN(C)C/C=C/CS 87072524 572360546 /nfs/dbraw/zinc/36/05/46/572360546.db2.gz JQPVXBLQYZMUHY-CDAZIORVSA-N 0 0 184.308 1.564 10 30 ADEERN C=C[C@@H](O)[C@@H]1C[C@H](C)C[C@H](OC)O1 307134885 572360574 /nfs/dbraw/zinc/36/05/74/572360574.db2.gz OZQMQXFOWMSHHK-QCLAVDOMSA-N 0 0 186.251 1.321 10 30 ADEERN C#CCSc1nnc(C2CC2)o1 307159402 572360594 /nfs/dbraw/zinc/36/05/94/572360594.db2.gz JGCJGDHINXNCPV-UHFFFAOYSA-N 0 0 180.232 1.672 10 30 ADEERN C=C(CN(CC)CCC#N)OC 307997433 572360618 /nfs/dbraw/zinc/36/06/18/572360618.db2.gz XEKGWOMTDQOVOG-UHFFFAOYSA-N 0 0 168.240 1.382 10 30 ADEERN Cc1ccn(CCCCS)c(=O)c1 87094482 572360625 /nfs/dbraw/zinc/36/06/25/572360625.db2.gz HSPVHMZJOYIOJG-UHFFFAOYSA-N 0 0 197.303 1.867 10 30 ADEERN CC[C@H](CS)Cn1nc(C)nc1C 87094024 572360652 /nfs/dbraw/zinc/36/06/52/572360652.db2.gz ZESZANNKAXTVPV-VIFPVBQESA-N 0 0 199.323 1.851 10 30 ADEERN C#CCCNC(=O)N[C@H]1CC[C@H]1C 307158155 572360680 /nfs/dbraw/zinc/36/06/80/572360680.db2.gz ZEAUFNBFNKJKDI-BDAKNGLRSA-N 0 0 180.251 1.107 10 30 ADEERN CCN(C/C=C/CS)C[C@H](C)C#N 87074794 572360695 /nfs/dbraw/zinc/36/06/95/572360695.db2.gz GJKHAIPZIHLOIJ-ORAHPGNNSA-N 0 0 198.335 1.954 10 30 ADEERN O=[N+]([O-])c1ccn(C/C=C/CS)n1 87094057 572360725 /nfs/dbraw/zinc/36/07/25/572360725.db2.gz QCDOTSNKJZMKTL-OWOJBTEDSA-N 0 0 199.235 1.277 10 30 ADEERN Cc1ccn(CCOCCS)n1 87094945 572360753 /nfs/dbraw/zinc/36/07/53/572360753.db2.gz XACCODYNRAQFLU-UHFFFAOYSA-N 0 0 186.280 1.138 10 30 ADEERN Cc1nc(C)n(CCCCS)n1 87094009 572360777 /nfs/dbraw/zinc/36/07/77/572360777.db2.gz PNTQBWIIININSE-UHFFFAOYSA-N 0 0 185.296 1.605 10 30 ADEERN CCC[C@H](CS)Cn1cncn1 87090968 572360804 /nfs/dbraw/zinc/36/08/04/572360804.db2.gz VOTLWLMBCGTNAM-QMMMGPOBSA-N 0 0 185.296 1.624 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/nfs/dbraw/zinc/36/87/90/572368790.db2.gz IAFNUOCAUFETNY-SNVBAGLBSA-N 0 0 191.230 1.017 10 30 ADEERN C#C/C=C\CC(C=O)C(=O)OC 307993300 572368812 /nfs/dbraw/zinc/36/88/12/572368812.db2.gz YVUXGXVPKSLFNL-UTOQUPLUSA-N 0 0 166.176 1.181 10 30 ADEERN C=C(CCCC)OC(=O)[C@@H](C)O 238220867 572368815 /nfs/dbraw/zinc/36/88/15/572368815.db2.gz NLWQREAPHNPPRG-MRVPVSSYSA-N 0 0 172.224 1.614 10 30 ADEERN C=C(C)CN(C)C(=O)/C=C/CC 307992847 572368882 /nfs/dbraw/zinc/36/88/82/572368882.db2.gz UTHKBRXUJJHSQQ-VOTSOKGWSA-N 0 0 167.252 1.987 10 30 ADEERN C#Cc1ccc(-n2cnc(C)n2)cc1 307166602 572368995 /nfs/dbraw/zinc/36/89/95/572368995.db2.gz PJEYGCNKQABYCD-UHFFFAOYSA-N 0 0 183.214 1.557 10 30 ADEERN CCCCC(C)=NN[C@@H](C)CO 308000336 572369003 /nfs/dbraw/zinc/36/90/03/572369003.db2.gz ZBZKAMPCPYRBFA-VIFPVBQESA-N 0 0 172.272 1.523 10 30 ADEERN CC(C)(O)C#Cc1cscn1 307137712 572369053 /nfs/dbraw/zinc/36/90/53/572369053.db2.gz XSLQKMBCGJOVRU-UHFFFAOYSA-N 0 0 167.233 1.266 10 30 ADEERN C=C[C@]12[C@H]3[C@H]4[C@@H]5C(=O)[C@H]([C@H]43)[C@H]1[C@@H]52 307199605 572375858 /nfs/dbraw/zinc/37/58/58/572375858.db2.gz BIQRHHJBTNQFCU-AMQHABMFSA-N 0 0 158.200 1.109 10 30 ADEERN C=C(CC)COC(=O)[C@H](O)CC 307992520 572369102 /nfs/dbraw/zinc/36/91/02/572369102.db2.gz UJZNOAODUGSMRQ-MRVPVSSYSA-N 0 0 172.224 1.267 10 30 ADEERN CCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C=O 238222501 572369250 /nfs/dbraw/zinc/36/92/50/572369250.db2.gz QOHPUONOVNVUPA-GUBZILKMSA-N 0 0 198.262 1.943 10 30 ADEERN CCCCC=NNC[C@@H](C)CO 307992554 572369258 /nfs/dbraw/zinc/36/92/58/572369258.db2.gz UMPRFWUUSGIJMM-SECBINFHSA-N 0 0 172.272 1.380 10 30 ADEERN C=C[C@@H](C)ONC1CSC1 307177598 572369287 /nfs/dbraw/zinc/36/92/87/572369287.db2.gz IILXJYHYCBCHCH-ZCFIWIBFSA-N 0 0 159.254 1.198 10 30 ADEERN C#C/C=C\CC(C=O)C(=O)OC 307993299 572369378 /nfs/dbraw/zinc/36/93/78/572369378.db2.gz YVUXGXVPKSLFNL-KXKKYDSASA-N 0 0 166.176 1.181 10 30 ADEERN C=CCCC[C@@H](O)[C@@H]1CCCO1 83711770 572369401 /nfs/dbraw/zinc/36/94/01/572369401.db2.gz NEKHXXFNLGKIKA-ZJUUUORDSA-N 0 0 170.252 1.883 10 30 ADEERN C=C[C@]1(CO)[C@@H](C)CCC[C@H]1O 307192990 572369410 /nfs/dbraw/zinc/36/94/10/572369410.db2.gz MWCLBIWHLNKDOF-AEJSXWLSSA-N 0 0 170.252 1.332 10 30 ADEERN C=CCC[C@@H](O)C1CCOCC1 83719234 572369453 /nfs/dbraw/zinc/36/94/53/572369453.db2.gz JQDWMUNXMCRPGN-SNVBAGLBSA-N 0 0 170.252 1.740 10 30 ADEERN CCCCC=NNC[C@H](C)CO 307992555 572369490 /nfs/dbraw/zinc/36/94/90/572369490.db2.gz UMPRFWUUSGIJMM-VIFPVBQESA-N 0 0 172.272 1.380 10 30 ADEERN CCC[C@@H]1C[C@@H]1C#C[C@H](C)O 307167344 572369504 /nfs/dbraw/zinc/36/95/04/572369504.db2.gz RIIPXLGSZFDLQH-AEJSXWLSSA-N 0 0 152.237 1.807 10 30 ADEERN C=C(CCCC)OC(=O)[C@H](C)O 238220888 572369540 /nfs/dbraw/zinc/36/95/40/572369540.db2.gz NLWQREAPHNPPRG-QMMMGPOBSA-N 0 0 172.224 1.614 10 30 ADEERN C=CCCC[C@H](O)[C@H]1CCOC1 83716328 572369602 /nfs/dbraw/zinc/36/96/02/572369602.db2.gz CXPSGGAUNHWGMZ-UWVGGRQHSA-N 0 0 170.252 1.740 10 30 ADEERN CCCCCC[C@H](C=O)C(=O)OC 238220896 572369716 /nfs/dbraw/zinc/36/97/16/572369716.db2.gz RZIFENHVHQYTAP-SECBINFHSA-N 0 0 186.251 1.945 10 30 ADEERN C#CCC(=O)Cc1ccc(OC)nc1 87116060 572369879 /nfs/dbraw/zinc/36/98/79/572369879.db2.gz WYHBBYRAPYZDHB-UHFFFAOYSA-N 0 0 189.214 1.225 10 30 ADEERN C=CCCC[C@@H](O)[C@H]1CCOC1 83716330 572369946 /nfs/dbraw/zinc/36/99/46/572369946.db2.gz CXPSGGAUNHWGMZ-VHSXEESVSA-N 0 0 170.252 1.740 10 30 ADEERN C=CCCC[C@H](O)[C@@H]1CCOC1 83716325 572370050 /nfs/dbraw/zinc/37/00/50/572370050.db2.gz CXPSGGAUNHWGMZ-ZJUUUORDSA-N 0 0 170.252 1.740 10 30 ADEERN C#CC[C@H](O)Cc1ccc(OC)nc1 87116227 572370075 /nfs/dbraw/zinc/37/00/75/572370075.db2.gz IAFNUOCAUFETNY-JTQLQIEISA-N 0 0 191.230 1.017 10 30 ADEERN C=C(C)C[C@H](C)[C@@H](O)[C@H](C)CO 307994598 572370157 /nfs/dbraw/zinc/37/01/57/572370157.db2.gz AKYGVVSZJXKOFU-IVZWLZJFSA-N 0 0 172.268 1.578 10 30 ADEERN CCCCC[C@@H]1OC(=O)[C@H](C)[C@@H]1C=O 238222538 572370177 /nfs/dbraw/zinc/37/01/77/572370177.db2.gz QOHPUONOVNVUPA-UTLUCORTSA-N 0 0 198.262 1.943 10 30 ADEERN C=C[C@@]1(O)CSC[C@@H]1C 307127783 572370180 /nfs/dbraw/zinc/37/01/80/572370180.db2.gz CNWNVJXYIVCXGF-NKWVEPMBSA-N 0 0 144.239 1.286 10 30 ADEERN CC#CCCNC(=O)C1(F)CCC1 307133333 572370184 /nfs/dbraw/zinc/37/01/84/572370184.db2.gz MQDKRMOEXHSQJX-UHFFFAOYSA-N 0 0 183.226 1.408 10 30 ADEERN C#CCCCn1cc(C#N)ccc1=O 307103495 572370252 /nfs/dbraw/zinc/37/02/52/572370252.db2.gz DQWJAJBOGBQDAH-UHFFFAOYSA-N 0 0 186.214 1.133 10 30 ADEERN C=CCC[C@H](O)C1CCOCC1 83719232 572370272 /nfs/dbraw/zinc/37/02/72/572370272.db2.gz JQDWMUNXMCRPGN-JTQLQIEISA-N 0 0 170.252 1.740 10 30 ADEERN C=CCC(=O)Cc1ccc(OC)nc1 87115971 572370287 /nfs/dbraw/zinc/37/02/87/572370287.db2.gz XLYKRSCTRBUHAS-UHFFFAOYSA-N 0 0 191.230 1.778 10 30 ADEERN CCCCC[C@@H]1OC(=O)N[C@H]1CC#N 238222418 572370328 /nfs/dbraw/zinc/37/03/28/572370328.db2.gz MDYHHMXNLCUAMD-IUCAKERBSA-N 0 0 196.250 1.957 10 30 ADEERN C=CCN(C)C(=O)/C=C/C1CC1 307994465 572370384 /nfs/dbraw/zinc/37/03/84/572370384.db2.gz VJSFEKPFZHZDPT-VOTSOKGWSA-N 0 0 165.236 1.597 10 30 ADEERN C=CCCC(=O)C1CCOCC1 83719136 572370437 /nfs/dbraw/zinc/37/04/37/572370437.db2.gz ZYCDNCZXRZUJDK-UHFFFAOYSA-N 0 0 168.236 1.948 10 30 ADEERN C=C(C)C[C@H](C)[C@H](O)[C@H](C)CO 307994594 572370527 /nfs/dbraw/zinc/37/05/27/572370527.db2.gz AKYGVVSZJXKOFU-AEJSXWLSSA-N 0 0 172.268 1.578 10 30 ADEERN CC/C=C/C(=O)O[C@@H](C#N)CC 307994449 572370557 /nfs/dbraw/zinc/37/05/57/572370557.db2.gz VJGSVQDMVIYFOE-HQZHTGGTSA-N 0 0 167.208 1.798 10 30 ADEERN CCCCC[C@@H]1OC(=O)N[C@H]1CC=O 238222441 572370874 /nfs/dbraw/zinc/37/08/74/572370874.db2.gz BUTKPHWYNHAWMQ-IUCAKERBSA-N 0 0 199.250 1.633 10 30 ADEERN C=C(C)C[C@H](C)[C@@H](O)[C@@H](C)CO 307994600 572370902 /nfs/dbraw/zinc/37/09/02/572370902.db2.gz AKYGVVSZJXKOFU-LPEHRKFASA-N 0 0 172.268 1.578 10 30 ADEERN CC[C@@H](C)ON=Cc1c[nH]cn1 307995266 572371023 /nfs/dbraw/zinc/37/10/23/572371023.db2.gz VWBRMTYTDOSUHP-SSDOTTSWSA-N 0 0 167.212 1.559 10 30 ADEERN C#C[C@H](CCC)NC(=S)NCC 307993794 572371126 /nfs/dbraw/zinc/37/11/26/572371126.db2.gz VFUUUNZPHCMXEK-MRVPVSSYSA-N 0 0 184.308 1.272 10 30 ADEERN C=CC[C@@H](O)Cc1ccc(OC)nc1 87116211 572370980 /nfs/dbraw/zinc/37/09/80/572370980.db2.gz HTOIGDLAVKRRIQ-SNVBAGLBSA-N 0 0 193.246 1.570 10 30 ADEERN C#C[C@H](CC)NC(=S)NC(C)C 307187608 572371256 /nfs/dbraw/zinc/37/12/56/572371256.db2.gz ABKKRMDSXOSHGJ-MRVPVSSYSA-N 0 0 184.308 1.271 10 30 ADEERN C=CC[C@H](O)Cc1ccc(OC)nc1 87116213 572371344 /nfs/dbraw/zinc/37/13/44/572371344.db2.gz HTOIGDLAVKRRIQ-JTQLQIEISA-N 0 0 193.246 1.570 10 30 ADEERN C#CCONCCSC(C)(C)C 307994471 572371431 /nfs/dbraw/zinc/37/14/31/572371431.db2.gz VKEGFJBDYJRAOG-UHFFFAOYSA-N 0 0 187.308 1.673 10 30 ADEERN C[C@@H]1C=CC[C@H]([C@@H]2CO2)[C@@H]1C=O 196776132 572376720 /nfs/dbraw/zinc/37/67/20/572376720.db2.gz LNZXSKOSZOBXLX-RGOKHQFPSA-N 0 0 166.220 1.413 10 30 ADEERN C=C(C)C(=O)Cc1ccc(OC)nc1 87116011 572371607 /nfs/dbraw/zinc/37/16/07/572371607.db2.gz WNUKZMFPBMHMRV-UHFFFAOYSA-N 0 0 191.230 1.778 10 30 ADEERN CCCCC=NN1CN=NC1=S 307994836 572371609 /nfs/dbraw/zinc/37/16/09/572371609.db2.gz VTZZMLTXCKGVLG-UHFFFAOYSA-N 0 0 184.268 1.591 10 30 ADEERN COC(=O)C#C[C@@H]1CC2CCC1CC2 307194510 572371652 /nfs/dbraw/zinc/37/16/52/572371652.db2.gz JDKQFZSPIWOYNW-VQXHTEKXSA-N 0 0 192.258 1.989 10 30 ADEERN C=CCN(C)C(=O)/C=C\C1CC1 307994464 572371777 /nfs/dbraw/zinc/37/17/77/572371777.db2.gz VJSFEKPFZHZDPT-SREVYHEPSA-N 0 0 165.236 1.597 10 30 ADEERN C#C[C@H](CC)OC(=O)/C(C)=C/C 307995301 572371798 /nfs/dbraw/zinc/37/17/98/572371798.db2.gz VXZRSORJKMHMKV-WHXYTISESA-N 0 0 166.220 1.908 10 30 ADEERN CC#CC(=O)N1CCCC1(C)C 307107499 572371818 /nfs/dbraw/zinc/37/18/18/572371818.db2.gz FVHSRAHXKANMJB-UHFFFAOYSA-N 0 0 165.236 1.411 10 30 ADEERN C=C[C@]12CCCC1=C[C@@H](O)[C@H](O)C2 307140508 572376726 /nfs/dbraw/zinc/37/67/26/572376726.db2.gz IWUUAQVVUZYGNP-GMTAPVOTSA-N 0 0 180.247 1.395 10 30 ADEERN O[C@@H]1C#CC=CC#CCCCC1 307994099 572371927 /nfs/dbraw/zinc/37/19/27/572371927.db2.gz ZVJJULCRPGANBB-LLVKDONJSA-N 0 0 160.216 1.484 10 30 ADEERN CC#CC(=O)Oc1cccc(F)c1 307171161 572371971 /nfs/dbraw/zinc/37/19/71/572371971.db2.gz BAOPYCVCZOIGQW-UHFFFAOYSA-N 0 0 178.162 1.754 10 30 ADEERN C#C[C@H](O)C1(SC)CCC1 307112922 572371975 /nfs/dbraw/zinc/37/19/75/572371975.db2.gz AFEMJFZBUCTYCH-ZETCQYMHSA-N 0 0 156.250 1.266 10 30 ADEERN C=CC[NH2+]CC[C@H](C)CCC(=O)[O-] 83682057 572371980 /nfs/dbraw/zinc/37/19/80/572371980.db2.gz RQWYFJNYONTWJP-SECBINFHSA-N 0 0 185.267 1.653 10 30 ADEERN C#CC[NH2+][C@H](C)CCC[C@@H](C)C(=O)[O-] 83682404 572372083 /nfs/dbraw/zinc/37/20/83/572372083.db2.gz FHKDTTUYNFZMKY-NXEZZACHSA-N 0 0 197.278 1.489 10 30 ADEERN CC/C=C/C(=O)O[C@H](C#N)CC 307994447 572372140 /nfs/dbraw/zinc/37/21/40/572372140.db2.gz VJGSVQDMVIYFOE-GJIOHYHPSA-N 0 0 167.208 1.798 10 30 ADEERN C#CCN(CC=C)C(=O)OCC 307994367 572372156 /nfs/dbraw/zinc/37/21/56/572372156.db2.gz AVTNKOMITULQIP-UHFFFAOYSA-N 0 0 167.208 1.264 10 30 ADEERN CC/C=C\C(=O)O[C@H](C#N)CC 307994451 572372210 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/nfs/dbraw/zinc/39/89/60/572398960.db2.gz YBGCPBJQJMFCSJ-LLVKDONJSA-N 0 0 182.263 1.744 10 30 ADEERN CCCC[C@H](O)C#CCOCOC 238231410 572398995 /nfs/dbraw/zinc/39/89/95/572398995.db2.gz ASABKUZWFMEFFB-JTQLQIEISA-N 0 0 186.251 1.161 10 30 ADEERN N/C(=N/O)N1CCCc2ccccc21 52833314 572399067 /nfs/dbraw/zinc/39/90/67/572399067.db2.gz LZTAIHKBVVHNDB-UHFFFAOYSA-N 0 0 191.234 1.143 10 30 ADEERN CCCC[C@H](O)C#CCCOC 238231388 572399069 /nfs/dbraw/zinc/39/90/69/572399069.db2.gz VGJVNAQGRFLUJG-JTQLQIEISA-N 0 0 170.252 1.577 10 30 ADEERN C=C(NC(C)=O)[C@@H](O)CCCC 238231725 572399105 /nfs/dbraw/zinc/39/91/05/572399105.db2.gz SKWJSBGXCHIMKN-VIFPVBQESA-N 0 0 171.240 1.187 10 30 ADEERN CCC(=O)[C@H](C)[C@H](C)CC=O 238231607 572399111 /nfs/dbraw/zinc/39/91/11/572399111.db2.gz NHQJJYKQNLHJLK-HTQZYQBOSA-N 0 0 156.225 1.827 10 30 ADEERN CCN(/C(N)=N/O)c1ccccc1C 52833174 572399113 /nfs/dbraw/zinc/39/91/13/572399113.db2.gz CHQSBTATKCFMAR-UHFFFAOYSA-N 0 0 193.250 1.525 10 30 ADEERN CC(C)c1ccc(N/C(N)=N/O)cc1 52833545 572399311 /nfs/dbraw/zinc/39/93/11/572399311.db2.gz RTBBLZDEESNXCM-UHFFFAOYSA-N 0 0 193.250 1.926 10 30 ADEERN C[C@@H](C#N)OCCSCCCO 308014684 572399550 /nfs/dbraw/zinc/39/95/50/572399550.db2.gz QTJYZSAQMZDRLM-QMMMGPOBSA-N 0 0 189.280 1.031 10 30 ADEERN N/C(=N\O)Nc1ccc2c(c1)CCC2 52833150 572399602 /nfs/dbraw/zinc/39/96/02/572399602.db2.gz XCCWNUCOGSFHHO-UHFFFAOYSA-N 0 0 191.234 1.291 10 30 ADEERN CCC[C@](C#N)(CC)C(=O)NC 238231829 572399686 /nfs/dbraw/zinc/39/96/86/572399686.db2.gz VGUDQRRAFKHGNY-VIFPVBQESA-N 0 0 168.240 1.452 10 30 ADEERN C=C(C(N)=O)[C@H](O)CCCCCCC 238229922 572399780 /nfs/dbraw/zinc/39/97/80/572399780.db2.gz VVNQRAZEHYHBSY-SNVBAGLBSA-N 0 0 199.294 1.749 10 30 ADEERN C#CCCCNc1ccncc1C#N 307215601 572399787 /nfs/dbraw/zinc/39/97/87/572399787.db2.gz LFAHILVPXJBZEE-UHFFFAOYSA-N 0 0 185.230 1.779 10 30 ADEERN C=CC[C@H](O)[C@H]1CCOC[C@H]1C 300998243 572399902 /nfs/dbraw/zinc/39/99/02/572399902.db2.gz KFVXXJVRBDSFEA-UTLUCORTSA-N 0 0 170.252 1.596 10 30 ADEERN C#CCSC(=O)NCCCC 238231368 572399948 /nfs/dbraw/zinc/39/99/48/572399948.db2.gz YVXAXBKWTOTJOU-UHFFFAOYSA-N 0 0 171.265 1.863 10 30 ADEERN CCN(/C(N)=N/O)c1ccc(F)cc1 52834119 572399985 /nfs/dbraw/zinc/39/99/85/572399985.db2.gz ZVUNGGMMECESEI-UHFFFAOYSA-N 0 0 197.213 1.356 10 30 ADEERN CC(C)c1ccccc1N/C(N)=N/O 52833506 572399923 /nfs/dbraw/zinc/39/99/23/572399923.db2.gz JKPTULKEIZHIBF-UHFFFAOYSA-N 0 0 193.250 1.926 10 30 ADEERN Cc1ccc(C#N)cc1NC#N 52832993 572400057 /nfs/dbraw/zinc/40/00/57/572400057.db2.gz RDCQGJRXOXZZNF-UHFFFAOYSA-N 0 0 157.176 1.760 10 30 ADEERN CCCCC/C=C\C=NNC(N)=S 308013960 572400164 /nfs/dbraw/zinc/40/01/64/572400164.db2.gz HPZPKCLQOKKANI-OOOKLALXSA-N 0 0 199.323 1.942 10 30 ADEERN CCC(C)(C)C[C@H](O)C=O 713247448 572400256 /nfs/dbraw/zinc/40/02/56/572400256.db2.gz QPLNKQGSDKOBQC-ZETCQYMHSA-N 0 0 144.214 1.373 10 30 ADEERN C=C[C@@]12C[C@H]3C=C[C@@H]1[C@H]3[C@H](O)O2 307227270 572400263 /nfs/dbraw/zinc/40/02/63/572400263.db2.gz WLVDKLMRBWUMRP-HOTMZDKISA-N 0 0 164.204 1.082 10 30 ADEERN N#Cc1cc(NCc2c[nH]cn2)ccn1 84081340 572400307 /nfs/dbraw/zinc/40/03/07/572400307.db2.gz TXYNXGBYJSGDEW-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN CCN(CC=O)C(=O)c1ccccc1 238231353 572400338 /nfs/dbraw/zinc/40/03/38/572400338.db2.gz WNNGCAXMIXINCP-UHFFFAOYSA-N 0 0 191.230 1.348 10 30 ADEERN Cc1cc(C)c(N/C(N)=N/O)c(C)c1 52833139 572400355 /nfs/dbraw/zinc/40/03/55/572400355.db2.gz XGAGWKSGUKHBAR-UHFFFAOYSA-N 0 0 193.250 1.728 10 30 ADEERN C=C[C@H](C)[N@@H+]1C[C@@H](C)C[C@@H](C(=O)[O-])C1 307268601 572400359 /nfs/dbraw/zinc/40/03/59/572400359.db2.gz MAFFCBXQVDSMTG-LPEHRKFASA-N 0 0 197.278 1.604 10 30 ADEERN C[C@@H]1Cc2ccccc2N1/C(N)=N/O 52833188 572400367 /nfs/dbraw/zinc/40/03/67/572400367.db2.gz QNRPWRZPDAVBAZ-SSDOTTSWSA-N 0 0 191.234 1.142 10 30 ADEERN CC#C[C@H](O)c1cc(OC)ns1 307223529 572400467 /nfs/dbraw/zinc/40/04/67/572400467.db2.gz RRVCWDXYPJAEMT-LURJTMIESA-N 0 0 183.232 1.208 10 30 ADEERN C=C1C[C@@H](C(C)(C)O)[C@]1(C)CCO 307213942 572400495 /nfs/dbraw/zinc/40/04/95/572400495.db2.gz YXSGRDTVTYKUTD-GXSJLCMTSA-N 0 0 184.279 1.722 10 30 ADEERN C#C[C@H](C=C)[C@@H](O)C(C)(C)C 307219424 572400658 /nfs/dbraw/zinc/40/06/58/572400658.db2.gz OFAMSHDDKGQGSK-RKDXNWHRSA-N 0 0 152.237 1.829 10 30 ADEERN CCCCC[C@@H](C=O)CC(=O)OC 238231259 572400723 /nfs/dbraw/zinc/40/07/23/572400723.db2.gz HHZXZYPEVUXVDP-SECBINFHSA-N 0 0 186.251 1.945 10 30 ADEERN CCCc1ccc(N/C(N)=N/O)cc1 52833671 572400946 /nfs/dbraw/zinc/40/09/46/572400946.db2.gz LIIMFKGWKKPZOE-UHFFFAOYSA-N 0 0 193.250 1.755 10 30 ADEERN C[C@H]1Cc2ccccc2N1/C(N)=N/O 52833190 572400825 /nfs/dbraw/zinc/40/08/25/572400825.db2.gz QNRPWRZPDAVBAZ-ZETCQYMHSA-N 0 0 191.234 1.142 10 30 ADEERN C=CCOCCCOC(=O)CC 308013590 572400941 /nfs/dbraw/zinc/40/09/41/572400941.db2.gz GQENZTPTQMZISZ-UHFFFAOYSA-N 0 0 172.224 1.532 10 30 ADEERN CCC[C@](C)(C#CC=O)OC(=O)OC 238231216 572400974 /nfs/dbraw/zinc/40/09/74/572400974.db2.gz YDQYCGRZGLCAEN-SNVBAGLBSA-N 0 0 198.218 1.531 10 30 ADEERN N#Cc1cccnc1NCc1c[nH]cn1 84081257 572401045 /nfs/dbraw/zinc/40/10/45/572401045.db2.gz NFWRYDYNPQHUJQ-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN C[C@H](C#N)COC(=O)C1(C)CC1 308014705 572401077 /nfs/dbraw/zinc/40/10/77/572401077.db2.gz GXOZLRFDUIVGIP-SSDOTTSWSA-N 0 0 167.208 1.489 10 30 ADEERN CCN(/C(N)=N/O)c1cccc(F)c1 52834080 572401108 /nfs/dbraw/zinc/40/11/08/572401108.db2.gz LDCOMTCUAONBLP-UHFFFAOYSA-N 0 0 197.213 1.356 10 30 ADEERN COc1ccc(C)cc1N/C(N)=N/O 52833154 572401138 /nfs/dbraw/zinc/40/11/38/572401138.db2.gz DDVJXWMVXYOZEN-UHFFFAOYSA-N 0 0 195.222 1.119 10 30 ADEERN CCc1cccc(C)c1N/C(N)=N/O 52833404 572401183 /nfs/dbraw/zinc/40/11/83/572401183.db2.gz ZUIPWPMCGPVBNN-UHFFFAOYSA-N 0 0 193.250 1.673 10 30 ADEERN C/C=C/C=C/C=C/C=NNC(N)=S 308013903 572401224 /nfs/dbraw/zinc/40/12/24/572401224.db2.gz HOWOJWGMWHYQJA-RBBZCBEMSA-N 0 0 195.291 1.494 10 30 ADEERN C=C(C(=O)OC)[C@@H](C)C(=O)CC 238230030 572401285 /nfs/dbraw/zinc/40/12/85/572401285.db2.gz IEAMZUKOPDOKBR-ZCFIWIBFSA-N 0 0 170.208 1.331 10 30 ADEERN CCCC(=NNC(N)=S)C1CC1 308014753 572401302 /nfs/dbraw/zinc/40/13/02/572401302.db2.gz QWGPDARSVBKRRB-UHFFFAOYSA-N 0 0 185.296 1.386 10 30 ADEERN COc1ccc(N/C(N)=N/O)cc1C 52834085 572401310 /nfs/dbraw/zinc/40/13/10/572401310.db2.gz LWRWDOBWLGDVDZ-UHFFFAOYSA-N 0 0 195.222 1.119 10 30 ADEERN C=CCSC[C@@H](C#N)NC(C)C 308014749 572401399 /nfs/dbraw/zinc/40/13/99/572401399.db2.gz QVRPRDJBRPUCGD-SECBINFHSA-N 0 0 184.308 1.796 10 30 ADEERN N#Cc1cccc(NCc2c[nH]cn2)n1 84081264 572401585 /nfs/dbraw/zinc/40/15/85/572401585.db2.gz ACQRRQVMFQLAHH-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN C=C(C)[C@@H](CO)CC(OC)OC 308013830 572401592 /nfs/dbraw/zinc/40/15/92/572401592.db2.gz GVLCSGOTXBDUIO-MRVPVSSYSA-N 0 0 174.240 1.180 10 30 ADEERN CCCC(C)=NO[C@H]1CCOC1 308014159 572401637 /nfs/dbraw/zinc/40/16/37/572401637.db2.gz OQIIOZBDCZALJW-VIFPVBQESA-N 0 0 171.240 1.968 10 30 ADEERN C/C=C(/C)C(=O)OCCCC#N 308014650 572402224 /nfs/dbraw/zinc/40/22/24/572402224.db2.gz GWWGFTWBMZFCFD-BAQGIRSFSA-N 0 0 167.208 1.800 10 30 ADEERN C=C[C@H](C)[N@@H+]1C[C@@H](C)C[C@H](C(=O)[O-])C1 307268303 572401673 /nfs/dbraw/zinc/40/16/73/572401673.db2.gz MAFFCBXQVDSMTG-GUBZILKMSA-N 0 0 197.278 1.604 10 30 ADEERN C=CCO[C@@](C)(C#CCO)CCC 238231530 572401706 /nfs/dbraw/zinc/40/17/06/572401706.db2.gz VCNPLBGYAUQYGM-LLVKDONJSA-N 0 0 182.263 1.744 10 30 ADEERN C=CCSC[C@H](C#N)NC(C)C 308014751 572401723 /nfs/dbraw/zinc/40/17/23/572401723.db2.gz QVRPRDJBRPUCGD-VIFPVBQESA-N 0 0 184.308 1.796 10 30 ADEERN C/C=C\COCCO[C@H](C)C#N 308014708 572401739 /nfs/dbraw/zinc/40/17/39/572401739.db2.gz QUCCWTLYETYFNS-ZBJFTSOASA-N 0 0 169.224 1.508 10 30 ADEERN CCCC(C)=NO[C@@H]1CCOC1 308014153 572401744 /nfs/dbraw/zinc/40/17/44/572401744.db2.gz OQIIOZBDCZALJW-SECBINFHSA-N 0 0 171.240 1.968 10 30 ADEERN N#Cc1ccc(NCc2c[nH]cn2)nc1 84081352 572401803 /nfs/dbraw/zinc/40/18/03/572401803.db2.gz CCZATXPPGFBKGA-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN C=CCSCCCCC(N)=NO 308013296 572401835 /nfs/dbraw/zinc/40/18/35/572401835.db2.gz QDODPWQSBMCVFS-UHFFFAOYSA-N 0 0 188.296 1.822 10 30 ADEERN C/C=C/COCCO[C@H](C)C#N 308014702 572401871 /nfs/dbraw/zinc/40/18/71/572401871.db2.gz QUCCWTLYETYFNS-CDAZIORVSA-N 0 0 169.224 1.508 10 30 ADEERN C=CCSC[C@@](N)(C#N)C1CC1 308013902 572402826 /nfs/dbraw/zinc/40/28/26/572402826.db2.gz QJTQGJBZMONZMW-VIFPVBQESA-N 0 0 182.292 1.537 10 30 ADEERN C[C@@H](C#N)COC(=O)C1(C)CC1 308014707 572401878 /nfs/dbraw/zinc/40/18/78/572401878.db2.gz GXOZLRFDUIVGIP-ZETCQYMHSA-N 0 0 167.208 1.489 10 30 ADEERN C/C=C/[C@H](O)C#C[C@@H](O)CCCC 238231534 572401929 /nfs/dbraw/zinc/40/19/29/572401929.db2.gz UPKDOWFTNOKLST-LJRGRFNSSA-N 0 0 182.263 1.478 10 30 ADEERN C/C=C/COCCO[C@@H](C)C#N 308014704 572402009 /nfs/dbraw/zinc/40/20/09/572402009.db2.gz QUCCWTLYETYFNS-NWALNABHSA-N 0 0 169.224 1.508 10 30 ADEERN C#C[C@H](C)[C@@H](O)/C(C)=C\C 307261548 572402038 /nfs/dbraw/zinc/40/20/38/572402038.db2.gz PRSXKZFMDBKRTC-DQMOMPLJSA-N 0 0 138.210 1.583 10 30 ADEERN CCN(/C(N)=N/O)c1ccccc1F 52834266 572402116 /nfs/dbraw/zinc/40/21/16/572402116.db2.gz JHTYOAXFJWBQJT-UHFFFAOYSA-N 0 0 197.213 1.356 10 30 ADEERN CCOc1cccc(N/C(N)=N/O)c1 52834438 572402147 /nfs/dbraw/zinc/40/21/47/572402147.db2.gz XGOYVFUABZOGDO-UHFFFAOYSA-N 0 0 195.222 1.201 10 30 ADEERN C/C=C(\C)C(=O)OCCCC#N 308014651 572402196 /nfs/dbraw/zinc/40/21/96/572402196.db2.gz GWWGFTWBMZFCFD-FPYGCLRLSA-N 0 0 167.208 1.800 10 30 ADEERN C[C@H](N/C(N)=N/O)c1ccccc1F 52834166 572402243 /nfs/dbraw/zinc/40/22/43/572402243.db2.gz RXJPDAFVNWGJHC-LURJTMIESA-N 0 0 197.213 1.180 10 30 ADEERN CCC(C)(C)C[C@@H](O)C=O 713247445 572402252 /nfs/dbraw/zinc/40/22/52/572402252.db2.gz QPLNKQGSDKOBQC-SSDOTTSWSA-N 0 0 144.214 1.373 10 30 ADEERN Cc1cc([C@@H](C)N/C(N)=N/O)c(C)o1 52834494 572402277 /nfs/dbraw/zinc/40/22/77/572402277.db2.gz YVLABACSDJCUQW-ZCFIWIBFSA-N 0 0 197.238 1.251 10 30 ADEERN C=C(C)[C@]1(O)CC[C@@H]1C 307276409 572402285 /nfs/dbraw/zinc/40/22/85/572402285.db2.gz VYBKZVBLVVQIKN-JGVFFNPUSA-N 0 0 126.199 1.724 10 30 ADEERN CCN(/C(N)=N/O)c1ccc(C)cc1 52834222 572402287 /nfs/dbraw/zinc/40/22/87/572402287.db2.gz IXFPHKSGDIFOGH-UHFFFAOYSA-N 0 0 193.250 1.525 10 30 ADEERN C#CCn1cnc2c1C[C@@H](C)[C@H](C)C2 307257105 572402320 /nfs/dbraw/zinc/40/23/20/572402320.db2.gz BDLCBOCKHIXGBU-NXEZZACHSA-N 0 0 188.274 1.887 10 30 ADEERN C#CCNC(=O)/C=C/C(C)=C/C 308013715 572402391 /nfs/dbraw/zinc/40/23/91/572402391.db2.gz GTPDLEQTZAQLTQ-CQCRHSALSA-N 0 0 163.220 1.258 10 30 ADEERN C=CCSC[C@](N)(C#N)C1CC1 308013901 572402396 /nfs/dbraw/zinc/40/23/96/572402396.db2.gz QJTQGJBZMONZMW-SECBINFHSA-N 0 0 182.292 1.537 10 30 ADEERN C#CC[C@@H](C)Nc1cc(C#N)cnn1 307221836 572402412 /nfs/dbraw/zinc/40/24/12/572402412.db2.gz YEWFLMDHUWCMMF-MRVPVSSYSA-N 0 0 186.218 1.172 10 30 ADEERN Cc1ccc(N(C)/C(N)=N/O)c(C)c1 52834396 572402437 /nfs/dbraw/zinc/40/24/37/572402437.db2.gz OERGUNUBGYCGGE-UHFFFAOYSA-N 0 0 193.250 1.444 10 30 ADEERN C#CCCN1CCNc2ccccc21 307231634 572402456 /nfs/dbraw/zinc/40/24/56/572402456.db2.gz CKELBUKAGGQYFZ-UHFFFAOYSA-N 0 0 186.258 1.942 10 30 ADEERN C[C@@H](N/C(N)=N/O)c1ccccc1F 52834168 572402474 /nfs/dbraw/zinc/40/24/74/572402474.db2.gz RXJPDAFVNWGJHC-ZCFIWIBFSA-N 0 0 197.213 1.180 10 30 ADEERN CCCc1ccccc1N/C(N)=N/O 52834520 572402482 /nfs/dbraw/zinc/40/24/82/572402482.db2.gz SZBPMRZHSQIHOL-UHFFFAOYSA-N 0 0 193.250 1.755 10 30 ADEERN Cc1cc([C@H](C)N/C(N)=N/O)c(C)o1 52834496 572402489 /nfs/dbraw/zinc/40/24/89/572402489.db2.gz YVLABACSDJCUQW-LURJTMIESA-N 0 0 197.238 1.251 10 30 ADEERN C[C@]1([C@H](O)CC#C[Si](C)(C)C)CO1 307222778 572402585 /nfs/dbraw/zinc/40/25/85/572402585.db2.gz REMIGRGIIJIVGP-NXEZZACHSA-N 0 0 198.338 1.407 10 30 ADEERN C[C@H](C#N)OCCSCCCO 308014682 572402611 /nfs/dbraw/zinc/40/26/11/572402611.db2.gz QTJYZSAQMZDRLM-MRVPVSSYSA-N 0 0 189.280 1.031 10 30 ADEERN C[C@H](N/C(N)=N/O)c1ccc(F)cc1 52834205 572402618 /nfs/dbraw/zinc/40/26/18/572402618.db2.gz QXJKSKLNTSTQQU-LURJTMIESA-N 0 0 197.213 1.180 10 30 ADEERN CCC(=O)[C@H](C)C[C@@H](C)C=O 238230589 572402671 /nfs/dbraw/zinc/40/26/71/572402671.db2.gz SMGCQRXXSPGXQX-HTQZYQBOSA-N 0 0 156.225 1.827 10 30 ADEERN C=C[C@H](O)[C@@H]1CC[C@@H](C)[C@]1(O)C=C 307203327 572402765 /nfs/dbraw/zinc/40/27/65/572402765.db2.gz GVYAQVWCUUHAMW-VPOLOUISSA-N 0 0 182.263 1.497 10 30 ADEERN C[C@@H](N/C(N)=N/O)c1ccc(F)cc1 52834208 572402790 /nfs/dbraw/zinc/40/27/90/572402790.db2.gz QXJKSKLNTSTQQU-ZCFIWIBFSA-N 0 0 197.213 1.180 10 30 ADEERN O[C@H]1CC#Cc2ccccc2C#CCC1 238709281 572404457 /nfs/dbraw/zinc/40/44/57/572404457.db2.gz UHGNKLTUMZNJCN-CQSZACIVSA-N 0 0 196.249 1.934 10 30 ADEERN CCC(=O)[C@H](C)C[C@@H](C)[C@@H](O)C=O 238230603 572402829 /nfs/dbraw/zinc/40/28/29/572402829.db2.gz BNKPJCGAXMEXLP-MRTMQBJTSA-N 0 0 186.251 1.188 10 30 ADEERN CC#C[C@@H](O)[C@@](C)(CC)OC 307251413 572402834 /nfs/dbraw/zinc/40/28/34/572402834.db2.gz NVVNYCVNBYHXQU-RKDXNWHRSA-N 0 0 156.225 1.186 10 30 ADEERN CCC(=O)[C@H](C)C[C@H](C)[C@@H](O)C=O 238230651 572402838 /nfs/dbraw/zinc/40/28/38/572402838.db2.gz BNKPJCGAXMEXLP-WEDXCCLWSA-N 0 0 186.251 1.188 10 30 ADEERN CCC(=O)[C@H](C)C[C@H](C)C=O 238230636 572402841 /nfs/dbraw/zinc/40/28/41/572402841.db2.gz SMGCQRXXSPGXQX-JGVFFNPUSA-N 0 0 156.225 1.827 10 30 ADEERN C/C=C\COCCO[C@@H](C)C#N 308014706 572402879 /nfs/dbraw/zinc/40/28/79/572402879.db2.gz QUCCWTLYETYFNS-TYRPZCRBSA-N 0 0 169.224 1.508 10 30 ADEERN C=C[C@H](O)[C@@H]1CC[C@@H](C)[C@@]1(O)C=C 307203326 572403027 /nfs/dbraw/zinc/40/30/27/572403027.db2.gz GVYAQVWCUUHAMW-RCWTZXSCSA-N 0 0 182.263 1.497 10 30 ADEERN C#CCOc1ncnc2sccc12 307213297 572403160 /nfs/dbraw/zinc/40/31/60/572403160.db2.gz XMDKAZKQVFQZIC-UHFFFAOYSA-N 0 0 190.227 1.703 10 30 ADEERN C=CC[C@H](O)[C@@H]1CCOC[C@@H]1C 300998238 572403167 /nfs/dbraw/zinc/40/31/67/572403167.db2.gz KFVXXJVRBDSFEA-AEJSXWLSSA-N 0 0 170.252 1.596 10 30 ADEERN C=CCC[C@@H](O)[C@]1(C)CCCO1 87227124 572403245 /nfs/dbraw/zinc/40/32/45/572403245.db2.gz NXEWESPJYUSHDB-ZJUUUORDSA-N 0 0 170.252 1.883 10 30 ADEERN CCCC[C@H](O)/C=C/C(C)=O 117096780 572403372 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OGYCLNXSFPSCCX-DTWKUNHWSA-N 0 0 182.219 1.473 10 30 ADEERN CCCC[C@@H]1C[C@](C)(C=O)OC1=O 238795245 572410038 /nfs/dbraw/zinc/41/00/38/572410038.db2.gz HCAOYMFPVBSFMX-PSASIEDQSA-N 0 0 184.235 1.697 10 30 ADEERN C#C[C@](C)(O)[C@](C)(CO)CCCC 238795915 572410264 /nfs/dbraw/zinc/41/02/64/572410264.db2.gz BGQRRAJMFLGMMH-QWRGUYRKSA-N 0 0 184.279 1.559 10 30 ADEERN CCC[C@@H](CCC=O)C(=O)OCC 238795335 572410275 /nfs/dbraw/zinc/41/02/75/572410275.db2.gz ROLXFUSVDAHELG-VIFPVBQESA-N 0 0 186.251 1.945 10 30 ADEERN C=C[C@H](OC(C)=O)[C@H](O)C(C)C 238792730 572410334 /nfs/dbraw/zinc/41/03/34/572410334.db2.gz PNXPBUPJOJDUKU-DTWKUNHWSA-N 0 0 172.224 1.121 10 30 ADEERN CCC[C@@H](CC=O)CC(=O)OC 238795235 572410346 /nfs/dbraw/zinc/41/03/46/572410346.db2.gz JLNAXTYLYIFXCV-QMMMGPOBSA-N 0 0 172.224 1.555 10 30 ADEERN CCC[C@@H](CC=O)C[C@H](C)O 238795242 572410378 /nfs/dbraw/zinc/41/03/78/572410378.db2.gz FUYCVRLMIONEHA-IUCAKERBSA-N 0 0 158.241 1.763 10 30 ADEERN C#C[C@H](O)[C@H]1C=CO[C@H](CC(C)C)C1 307232239 572412579 /nfs/dbraw/zinc/41/25/79/572412579.db2.gz BXLCPGGTHXZJLA-TUAOUCFPSA-N 0 0 194.274 1.945 10 30 ADEERN CCCCO[C@@H](C)OCC#CCO 238232513 572410470 /nfs/dbraw/zinc/41/04/70/572410470.db2.gz FINMXORQFNZMFJ-SNVBAGLBSA-N 0 0 186.251 1.161 10 30 ADEERN CCOC(=O)[C@@H]1CC=CC[C@H]1C=O 238795515 572410485 /nfs/dbraw/zinc/41/04/85/572410485.db2.gz IBDDQOPMYPDFDT-DTWKUNHWSA-N 0 0 182.219 1.331 10 30 ADEERN C=C[C@H](C)SCCOC 307291760 572410546 /nfs/dbraw/zinc/41/05/46/572410546.db2.gz LLTKMPYQUMMLSB-ZETCQYMHSA-N 0 0 146.255 1.941 10 30 ADEERN C=CC[C@@H](C=O)CC1(CC)OCCO1 238232585 572410572 /nfs/dbraw/zinc/41/05/72/572410572.db2.gz XOOODCWIXBEABL-SNVBAGLBSA-N 0 0 198.262 1.921 10 30 ADEERN C=CC[C@@H]1CC[C@@](C)(O)C[C@@H]1O 307271146 572410603 /nfs/dbraw/zinc/41/06/03/572410603.db2.gz RJHUWFFKDNWHLD-KXUCPTDWSA-N 0 0 170.252 1.475 10 30 ADEERN C=C[C@@]12CC[C@@H](C(=O)C1)[C@H](O)C2 307274900 572410611 /nfs/dbraw/zinc/41/06/11/572410611.db2.gz PBEGOXKKLJAUQM-MRTMQBJTSA-N 0 0 166.220 1.293 10 30 ADEERN CC(=O)N(C)[C@@H](C(C)C)[C@H](C)C=O 238793509 572412590 /nfs/dbraw/zinc/41/25/90/572412590.db2.gz XRPWXJVHRUNZTL-SCZZXKLOSA-N 0 0 185.267 1.324 10 30 ADEERN CCCC[C@@H]1O[C@@H]1C(=O)CC 238795562 572410678 /nfs/dbraw/zinc/41/06/78/572410678.db2.gz AZZILCDOHLHJBL-DTWKUNHWSA-N 0 0 156.225 1.923 10 30 ADEERN CCCC[C@@H]1C[C@H](C=O)CC(=O)O1 238795192 572410650 /nfs/dbraw/zinc/41/06/50/572410650.db2.gz FERDMPJOQQKTNN-DTWKUNHWSA-N 0 0 184.235 1.697 10 30 ADEERN CC[C@@H](C#N)NC[C@]1(C)CCCO1 87253160 572410772 /nfs/dbraw/zinc/41/07/72/572410772.db2.gz HJBAKQZHEKXPPB-UWVGGRQHSA-N 0 0 182.267 1.447 10 30 ADEERN C=CC[C@H](O)C1=NO[C@@H]2CCC[C@@H]12 307207385 572410784 /nfs/dbraw/zinc/41/07/84/572410784.db2.gz IODRCTRJIOOQGE-HRDYMLBCSA-N 0 0 181.235 1.478 10 30 ADEERN CCN[C@@H](C#N)CN1CCC(C)(C)C1 87258045 572410801 /nfs/dbraw/zinc/41/08/01/572410801.db2.gz YKGWABBKXYCYDG-JTQLQIEISA-N 0 0 195.310 1.220 10 30 ADEERN C#C[C@@H](O)C[C@H](O)c1ccccc1 307285491 572410802 /nfs/dbraw/zinc/41/08/02/572410802.db2.gz MLDUGQUKNWTPOV-MNOVXSKESA-N 0 0 176.215 1.104 10 30 ADEERN C=CCN(C#N)C1CCCC1 307241882 572410811 /nfs/dbraw/zinc/41/08/11/572410811.db2.gz IXCCVJNUDDTDKR-UHFFFAOYSA-N 0 0 150.225 1.898 10 30 ADEERN CCC1(CC)CCN(C[C@@H](N)C#N)C1 87258143 572410817 /nfs/dbraw/zinc/41/08/17/572410817.db2.gz YMOFJZMASPXHGJ-JTQLQIEISA-N 0 0 195.310 1.349 10 30 ADEERN CCC[C@@H](CC=O)C(=O)OCC 238795225 572410856 /nfs/dbraw/zinc/41/08/56/572410856.db2.gz JIXVAIWKTFBWRS-QMMMGPOBSA-N 0 0 172.224 1.555 10 30 ADEERN C=C(C)[C@@H](O)C[C@@H]1CCOC1 307263434 572410923 /nfs/dbraw/zinc/41/09/23/572410923.db2.gz YNCMSDADZJVENA-IUCAKERBSA-N 0 0 156.225 1.350 10 30 ADEERN CCCC[C@H]1[C@@H](CC=O)C=C[C@@H]1O 238795659 572410927 /nfs/dbraw/zinc/41/09/27/572410927.db2.gz LONRPLYAYIFHSQ-VWYCJHECSA-N 0 0 182.263 1.929 10 30 ADEERN CCC[C@@H](CC=O)C[C@@H](C)O 238795237 572410971 /nfs/dbraw/zinc/41/09/71/572410971.db2.gz FUYCVRLMIONEHA-BDAKNGLRSA-N 0 0 158.241 1.763 10 30 ADEERN CCC[C@H](C=O)CCC(=O)OC 238795290 572410980 /nfs/dbraw/zinc/41/09/80/572410980.db2.gz QPEXZNZVBKHMJM-QMMMGPOBSA-N 0 0 172.224 1.555 10 30 ADEERN CCOC(=O)[C@@H]1C=CCC[C@]1(C)C=O 238795418 572410985 /nfs/dbraw/zinc/41/09/85/572410985.db2.gz QVUURNPWPHXPBN-GXSJLCMTSA-N 0 0 196.246 1.721 10 30 ADEERN CCCC[C@@H]1O[C@H]1CC(C)=O 238795610 572411104 /nfs/dbraw/zinc/41/11/04/572411104.db2.gz OYNLIHSKJPUAJT-IUCAKERBSA-N 0 0 156.225 1.923 10 30 ADEERN CC[C@H](C#N)NC[C@@]1(C)CCCO1 87253165 572411376 /nfs/dbraw/zinc/41/13/76/572411376.db2.gz HJBAKQZHEKXPPB-NXEZZACHSA-N 0 0 182.267 1.447 10 30 ADEERN C=C[C@H](C)Nc1cc(N)[nH+]c(CC)n1 307262134 572411431 /nfs/dbraw/zinc/41/14/31/572411431.db2.gz RIMIJMUCXVSBOY-ZETCQYMHSA-N 0 0 192.266 1.608 10 30 ADEERN CCCC[C@@H]1C[C@@H](C=O)CC(=O)O1 238795119 572411455 /nfs/dbraw/zinc/41/14/55/572411455.db2.gz FERDMPJOQQKTNN-RKDXNWHRSA-N 0 0 184.235 1.697 10 30 ADEERN CCC[C@H](C=O)CC[C@@H](C)O 238795606 572411557 /nfs/dbraw/zinc/41/15/57/572411557.db2.gz WGIREWORBINMNO-BDAKNGLRSA-N 0 0 158.241 1.763 10 30 ADEERN CCCC[C@@H]1O[C@@H](O)C[C@@H]1C=O 238795557 572411591 /nfs/dbraw/zinc/41/15/91/572411591.db2.gz AKAPWUDJFPUGMJ-HRDYMLBCSA-N 0 0 172.224 1.099 10 30 ADEERN C#CC(C)(C)NC(=O)C1(CC)CC1 307298128 572411618 /nfs/dbraw/zinc/41/16/18/572411618.db2.gz TUHIEUAICXISGG-UHFFFAOYSA-N 0 0 179.263 1.705 10 30 ADEERN CCOC(=O)[C@@H]1CC(C)(C)[C@@H]1C=O 238795472 572411633 /nfs/dbraw/zinc/41/16/33/572411633.db2.gz YQHDQLNHRAUREA-HTQZYQBOSA-N 0 0 184.235 1.411 10 30 ADEERN CCC[C@H](C=O)CC[C@H](C)O 238795618 572411637 /nfs/dbraw/zinc/41/16/37/572411637.db2.gz WGIREWORBINMNO-IUCAKERBSA-N 0 0 158.241 1.763 10 30 ADEERN N#CCCOC(=O)C(F)(F)F 68574625 572411645 /nfs/dbraw/zinc/41/16/45/572411645.db2.gz ZMQUTRQRQUIBJD-UHFFFAOYSA-N 0 0 167.086 1.006 10 30 ADEERN CCCC[C@H](O)CC(=O)/C=C/C(C)=O 238233067 572411749 /nfs/dbraw/zinc/41/17/49/572411749.db2.gz LLLZKFBEGLIACU-FGEFZZPRSA-N 0 0 198.262 1.642 10 30 ADEERN C#C[C@](C)(O)CC[C@@H]1[C@@H](CO)C1(C)C 238235187 572411758 /nfs/dbraw/zinc/41/17/58/572411758.db2.gz LRXMLJMUUWWGAE-FOGDFJRCSA-N 0 0 196.290 1.415 10 30 ADEERN C=C[C@H]1CC[C@H](O)[C@H]1CC 307254308 572411764 /nfs/dbraw/zinc/41/17/64/572411764.db2.gz XKGZNBGNVFUWKV-CIUDSAMLSA-N 0 0 140.226 1.970 10 30 ADEERN CCC[C@@H](CC=O)[C@]1(C)C=CC(=O)O1 238795261 572411825 /nfs/dbraw/zinc/41/18/25/572411825.db2.gz RSZXPQUNONDBCT-ONGXEEELSA-N 0 0 196.246 1.863 10 30 ADEERN C#C[C@](C)(O)CC[C@H]1[C@@H](CO)C1(C)C 238235082 572411968 /nfs/dbraw/zinc/41/19/68/572411968.db2.gz LRXMLJMUUWWGAE-UMNHJUIQSA-N 0 0 196.290 1.415 10 30 ADEERN C=CC#C[C@](C)(CO)OCCCC 238234357 572411997 /nfs/dbraw/zinc/41/19/97/572411997.db2.gz URKQMCCHMDMRBH-LLVKDONJSA-N 0 0 182.263 1.744 10 30 ADEERN C=C[C@@H](C(=O)OC)[C@@H](O)CCCC 238234707 572412029 /nfs/dbraw/zinc/41/20/29/572412029.db2.gz ULCKINDGBQUFCC-BDAKNGLRSA-N 0 0 186.251 1.513 10 30 ADEERN C#CC(=O)N1CCC2(CCC2)C1 307282179 572412278 /nfs/dbraw/zinc/41/22/78/572412278.db2.gz HCBPHZHNHTXBOG-UHFFFAOYSA-N 0 0 163.220 1.022 10 30 ADEERN C=C(C)COC(=O)C(F)F 307227487 572412251 /nfs/dbraw/zinc/41/22/51/572412251.db2.gz DUMPHLSVKHOVDQ-UHFFFAOYSA-N 0 0 150.124 1.371 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H]1CC[C@@H](C)C1 307257351 572412295 /nfs/dbraw/zinc/41/22/95/572412295.db2.gz JABCVSLKRCBZIB-UTLUCORTSA-N 0 0 180.247 1.988 10 30 ADEERN CS/C=C1/CCCC1=O 208683992 572412324 /nfs/dbraw/zinc/41/23/24/572412324.db2.gz CIGSIIMQUGVWEV-WAYWQWQTSA-N 0 0 142.223 1.986 10 30 ADEERN N#Cc1cc(F)c(F)c(F)n1 205171948 572412395 /nfs/dbraw/zinc/41/23/95/572412395.db2.gz IDJWLOIVSPZVTD-UHFFFAOYSA-N 0 0 158.082 1.371 10 30 ADEERN C#CC1(O)CC(C)(C)C1 307248238 572412415 /nfs/dbraw/zinc/41/24/15/572412415.db2.gz DYBDGZIOZVPIHY-UHFFFAOYSA-N 0 0 124.183 1.171 10 30 ADEERN C=CC[C@H](O)[C@@H](O)CCCC 238235121 572412423 /nfs/dbraw/zinc/41/24/23/572412423.db2.gz NDQSZABVPBGUGY-IUCAKERBSA-N 0 0 158.241 1.475 10 30 ADEERN C=C(CCO)C[C@H](O)CCCC 238794156 572412461 /nfs/dbraw/zinc/41/24/61/572412461.db2.gz QGRKHQDQGDWEHG-SNVBAGLBSA-N 0 0 172.268 1.866 10 30 ADEERN C=C[C@@H](CCCC)NC(C)=O 238793930 572412519 /nfs/dbraw/zinc/41/25/19/572412519.db2.gz MEERVLVDVCGJJN-VIFPVBQESA-N 0 0 155.241 1.867 10 30 ADEERN CC#CC(=O)N(C)[C@@H](C)C1(C)CC1 307267433 572412522 /nfs/dbraw/zinc/41/25/22/572412522.db2.gz DZNHOHSJXDZCSS-VIFPVBQESA-N 0 0 179.263 1.657 10 30 ADEERN C#C[C@H](NC(=O)[C@@]1(C)C[C@@H]1F)C(C)C 307237745 572412597 /nfs/dbraw/zinc/41/25/97/572412597.db2.gz FIDWIECWLKJQQM-QXEWZRGKSA-N 0 0 197.253 1.509 10 30 ADEERN C=C(C)[C@@H](O)[C@@H](C(C)=O)C(C)C 238793562 572412630 /nfs/dbraw/zinc/41/26/30/572412630.db2.gz QCTNUNKSSPRMRI-NXEZZACHSA-N 0 0 170.252 1.785 10 30 ADEERN C=C[C@]1(C)[C@@H](C)CC(=O)[C@H]1O 307280304 572412662 /nfs/dbraw/zinc/41/26/62/572412662.db2.gz YSEQXJJOODLYMZ-NBEYISGCSA-N 0 0 154.209 1.149 10 30 ADEERN CCCCO[C@H](C)OCC#CCO 238234987 572412823 /nfs/dbraw/zinc/41/28/23/572412823.db2.gz FINMXORQFNZMFJ-JTQLQIEISA-N 0 0 186.251 1.161 10 30 ADEERN C=C[C@@H](OC(C)=O)[C@H](O)C(C)C 238793013 572412834 /nfs/dbraw/zinc/41/28/34/572412834.db2.gz PNXPBUPJOJDUKU-RKDXNWHRSA-N 0 0 172.224 1.121 10 30 ADEERN CON=Cc1cc(C)c(O)c(C)c1 379409410 572412853 /nfs/dbraw/zinc/41/28/53/572412853.db2.gz CWLBOTABBWOXGP-UHFFFAOYSA-N 0 0 179.219 1.989 10 30 ADEERN C=C(C)CC(=O)c1cncnc1C 307222920 572412862 /nfs/dbraw/zinc/41/28/62/572412862.db2.gz ZFOXJMAVCKXXIH-UHFFFAOYSA-N 0 0 176.219 1.934 10 30 ADEERN C=C[C@H](C(=O)OC)[C@H](O)CCCC 238794333 572412749 /nfs/dbraw/zinc/41/27/49/572412749.db2.gz ULCKINDGBQUFCC-DTWKUNHWSA-N 0 0 186.251 1.513 10 30 ADEERN C=C(C)/C(=C\CO)[C@H](O)C(C)C 238793125 572412941 /nfs/dbraw/zinc/41/29/41/572412941.db2.gz AURANHCIBSPPIJ-NAZIUFLLSA-N 0 0 170.252 1.498 10 30 ADEERN Cc1ccc(C#N)c(N2CC(O)C2)c1 70838931 572412964 /nfs/dbraw/zinc/41/29/64/572412964.db2.gz LXVGDDAFRUNANT-UHFFFAOYSA-N 0 0 188.230 1.048 10 30 ADEERN CCCC[C@@H](NCCC#N)C(=O)OC 238793966 572413016 /nfs/dbraw/zinc/41/30/16/572413016.db2.gz YIEPJXMCSGAJFO-SECBINFHSA-N 0 0 198.266 1.221 10 30 ADEERN CCCC[C@@H](O)C#CCOCOC 238794035 572413067 /nfs/dbraw/zinc/41/30/67/572413067.db2.gz ASABKUZWFMEFFB-SNVBAGLBSA-N 0 0 186.251 1.161 10 30 ADEERN C=C(C)CC(=O)N1CCO[C@H](C)C1 307210576 572413152 /nfs/dbraw/zinc/41/31/52/572413152.db2.gz RFAIQSYPNSZTBK-SECBINFHSA-N 0 0 183.251 1.200 10 30 ADEERN C=C(C)[C@@H]1CC[C@H](O)[C@]1(C)C(=O)OC 307283033 572413199 /nfs/dbraw/zinc/41/31/99/572413199.db2.gz HXFQUUIYPFZLKG-ATZCPNFKSA-N 0 0 198.262 1.513 10 30 ADEERN CC(=NN1CCOCC1)C(F)(F)F 379409171 572413223 /nfs/dbraw/zinc/41/32/23/572413223.db2.gz CHIGGDYHUYIXQW-UHFFFAOYSA-N 0 0 196.172 1.257 10 30 ADEERN C=CC[C@H](O)/C=C1/C[C@@H](C)OC1=O 307281929 572413262 /nfs/dbraw/zinc/41/32/62/572413262.db2.gz ICYFJORGVIXGHQ-MMYZGBSVSA-N 0 0 182.219 1.185 10 30 ADEERN C=CC[C@H](O)c1cn(CCC)nn1 714411010 572413320 /nfs/dbraw/zinc/41/33/20/572413320.db2.gz OPCXWSAKBSZKFH-VIFPVBQESA-N 0 0 181.239 1.298 10 30 ADEERN C=CC[C@@H](O)c1cn(CCC)nn1 714411008 572413328 /nfs/dbraw/zinc/41/33/28/572413328.db2.gz OPCXWSAKBSZKFH-SECBINFHSA-N 0 0 181.239 1.298 10 30 ADEERN CON=Cc1ccc(C#N)c(C)c1 379409376 572413412 /nfs/dbraw/zinc/41/34/12/572413412.db2.gz CTKJNHKGYHNTQJ-UHFFFAOYSA-N 0 0 174.203 1.847 10 30 ADEERN C#C[C@@H](Nc1cnc(N)cn1)C(C)C 300957532 572413511 /nfs/dbraw/zinc/41/35/11/572413511.db2.gz QMTSHALGDWBLRK-MRVPVSSYSA-N 0 0 190.250 1.129 10 30 ADEERN C=C[C@@H](O)CSCC(C)C 307259791 572413805 /nfs/dbraw/zinc/41/38/05/572413805.db2.gz RRNJQJVXRHXLEU-MRVPVSSYSA-N 0 0 160.282 1.923 10 30 ADEERN C=CC[C@H](CO)C1CC1 307287923 572413546 /nfs/dbraw/zinc/41/35/46/572413546.db2.gz WGTFTJIQWVDKCU-MRVPVSSYSA-N 0 0 126.199 1.581 10 30 ADEERN C=CCO[C@@H]1CC=CC[C@H]1O 307295144 572413665 /nfs/dbraw/zinc/41/36/65/572413665.db2.gz NOQQBEZEWVROCQ-RKDXNWHRSA-N 0 0 154.209 1.269 10 30 ADEERN C=CCCNc1cc(C#N)ncn1 307206578 572413690 /nfs/dbraw/zinc/41/36/90/572413690.db2.gz LENAJECWCCHGTN-UHFFFAOYSA-N 0 0 174.207 1.336 10 30 ADEERN CCCC[C@@H](O)CC(=O)/C=C/C(C)=O 238794157 572413707 /nfs/dbraw/zinc/41/37/07/572413707.db2.gz LLLZKFBEGLIACU-VQCYPWCPSA-N 0 0 198.262 1.642 10 30 ADEERN C=CC[C@H](O)[C@H](O)CCCC 238794283 572413715 /nfs/dbraw/zinc/41/37/15/572413715.db2.gz NDQSZABVPBGUGY-DTWKUNHWSA-N 0 0 158.241 1.475 10 30 ADEERN C#CCCNC(=O)C[C@@H]1CCCCO1 87263076 572413723 /nfs/dbraw/zinc/41/37/23/572413723.db2.gz LVYXNZKJEQLFCH-JTQLQIEISA-N 0 0 195.262 1.085 10 30 ADEERN C=CC[C@@H](O)[C@H](O)CCCC 238794367 572413817 /nfs/dbraw/zinc/41/38/17/572413817.db2.gz NDQSZABVPBGUGY-RKDXNWHRSA-N 0 0 158.241 1.475 10 30 ADEERN CC#C[C@H](O)[C@](C)(CC)OC 307251412 572413758 /nfs/dbraw/zinc/41/37/58/572413758.db2.gz NVVNYCVNBYHXQU-IUCAKERBSA-N 0 0 156.225 1.186 10 30 ADEERN C#CC[C@H](C)Nc1ccncc1C#N 307265390 572413777 /nfs/dbraw/zinc/41/37/77/572413777.db2.gz KHYLBLIMWREYHZ-VIFPVBQESA-N 0 0 185.230 1.777 10 30 ADEERN CCCCO[C@](C)(C=O)OCC 238234421 572413788 /nfs/dbraw/zinc/41/37/88/572413788.db2.gz ORGKICHVQVPPRB-SECBINFHSA-N 0 0 174.240 1.755 10 30 ADEERN C=CCSC[C@@H](O)CF 307281521 572413794 /nfs/dbraw/zinc/41/37/94/572413794.db2.gz HBDLYCGNFRMEJO-LURJTMIESA-N 0 0 150.218 1.236 10 30 ADEERN C=C[C@H](O)[C@H]1C[C@H]2C[C@@H]([C@H]1O)C2(C)C 307205906 572414118 /nfs/dbraw/zinc/41/41/18/572414118.db2.gz KBOLXPYYBLGRNK-SSRBZLIGSA-N 0 0 196.290 1.576 10 30 ADEERN C=C[C@H](C)NC(=O)c1cc(N)cs1 307206139 572413940 /nfs/dbraw/zinc/41/39/40/572413940.db2.gz HHEAWVHAYIITNR-LURJTMIESA-N 0 0 196.275 1.635 10 30 ADEERN C=CC[C@H](O)/C=C1/C[C@H](C)OC1=O 307281928 572413948 /nfs/dbraw/zinc/41/39/48/572413948.db2.gz ICYFJORGVIXGHQ-BAHSTFSOSA-N 0 0 182.219 1.185 10 30 ADEERN C=C(C(C)C)[C@@H](O)[C@H](O)C(C)C 238792996 572414442 /nfs/dbraw/zinc/41/44/42/572414442.db2.gz LCXQOSYJGJHBBY-NXEZZACHSA-N 0 0 172.268 1.576 10 30 ADEERN C=CCO[C@H]1CC=CC[C@H]1O 307295141 572413971 /nfs/dbraw/zinc/41/39/71/572413971.db2.gz NOQQBEZEWVROCQ-BDAKNGLRSA-N 0 0 154.209 1.269 10 30 ADEERN C#CCCS(=O)(=O)C1CCCC1 307203380 572414023 /nfs/dbraw/zinc/41/40/23/572414023.db2.gz HBUKOYAVBHSVGG-UHFFFAOYSA-N 0 0 186.276 1.367 10 30 ADEERN C=C(CCO)C[C@@H](O)CCCC 238233051 572414448 /nfs/dbraw/zinc/41/44/48/572414448.db2.gz QGRKHQDQGDWEHG-JTQLQIEISA-N 0 0 172.268 1.866 10 30 ADEERN C=C1CN2CCCC[C@@H]2CN1C(C)=O 307273823 572414074 /nfs/dbraw/zinc/41/40/74/572414074.db2.gz XHBWEMPXAUOPEQ-LLVKDONJSA-N 0 0 194.278 1.217 10 30 ADEERN C#CC[C@@H](NN)c1cccc(F)c1C 307280683 572414138 /nfs/dbraw/zinc/41/41/38/572414138.db2.gz ZMXVTCNIENOFIC-LLVKDONJSA-N 0 0 192.237 1.662 10 30 ADEERN C=CC(=O)CO[C@@H](C=C)C(C)C 238793315 572414158 /nfs/dbraw/zinc/41/41/58/572414158.db2.gz UOOGMWHQUWUMCZ-JTQLQIEISA-N 0 0 168.236 1.969 10 30 ADEERN C=CCSC[C@H](O)CF 307281522 572414185 /nfs/dbraw/zinc/41/41/85/572414185.db2.gz HBDLYCGNFRMEJO-ZCFIWIBFSA-N 0 0 150.218 1.236 10 30 ADEERN C#CCCC(=O)N1CCCC[C@H]1C 307209477 572414208 /nfs/dbraw/zinc/41/42/08/572414208.db2.gz KFYGDCUVWOALAN-SNVBAGLBSA-N 0 0 179.263 1.801 10 30 ADEERN C=C1C[C@@H](O)[C@H](O)C2(CCCC2)C1 307210591 572414214 /nfs/dbraw/zinc/41/42/14/572414214.db2.gz RFQUASHHBRZDHW-ZJUUUORDSA-N 0 0 182.263 1.619 10 30 ADEERN CC#C[C@H](O)c1ncc(CC)s1 307248618 572414236 /nfs/dbraw/zinc/41/42/36/572414236.db2.gz ASSNEIDMWZYOFN-QMMMGPOBSA-N 0 0 181.260 1.762 10 30 ADEERN CC(=O)N(C)[C@@H](C(C)C)[C@@H](C)C=O 238793419 572414246 /nfs/dbraw/zinc/41/42/46/572414246.db2.gz XRPWXJVHRUNZTL-WPRPVWTQSA-N 0 0 185.267 1.324 10 30 ADEERN CCCC[C@@H](O)[C@](C#N)(CC)N(C)C 238794307 572414291 /nfs/dbraw/zinc/41/42/91/572414291.db2.gz XQPOKTPWWUDNHP-GHMZBOCLSA-N 0 0 198.310 1.771 10 30 ADEERN C=C1C[C@H](C(C)(C)O)[C@@]1(C)CCO 307213944 572414312 /nfs/dbraw/zinc/41/43/12/572414312.db2.gz YXSGRDTVTYKUTD-KOLCDFICSA-N 0 0 184.279 1.722 10 30 ADEERN C=C1[C@@H](CC)[C@H]1CO 307246742 572414387 /nfs/dbraw/zinc/41/43/87/572414387.db2.gz YQTAHVNZQFPKJV-RQJHMYQMSA-N 0 0 112.172 1.191 10 30 ADEERN C=C[C@](C)(CO)OCCCC 238234376 572414403 /nfs/dbraw/zinc/41/44/03/572414403.db2.gz JNMRMZDFLVAPNG-SECBINFHSA-N 0 0 158.241 1.740 10 30 ADEERN C#C[C@H](O)[C@H](/C=C/C=C)C(C)C 238793611 572414426 /nfs/dbraw/zinc/41/44/26/572414426.db2.gz UJGPULOBTIWYMH-SFEFJYQLSA-N 0 0 164.248 1.995 10 30 ADEERN C=C(NC(C)=O)[C@H](O)CCCC 238794057 572414507 /nfs/dbraw/zinc/41/45/07/572414507.db2.gz SKWJSBGXCHIMKN-SECBINFHSA-N 0 0 171.240 1.187 10 30 ADEERN C=C(C)CON=C1CCCCN1 307224983 572414654 /nfs/dbraw/zinc/41/46/54/572414654.db2.gz TYJROBKZJDNEII-UHFFFAOYSA-N 0 0 168.240 1.666 10 30 ADEERN C#C[C@@H](C)OC(=O)C1=CCCC1 307208427 572414740 /nfs/dbraw/zinc/41/47/40/572414740.db2.gz JMYOFSHIUBWLFO-MRVPVSSYSA-N 0 0 164.204 1.662 10 30 ADEERN C#CCC[N@H+]1CCC[C@@H](C(=O)[O-])[C@@H]1C 307225497 572414752 /nfs/dbraw/zinc/41/47/52/572414752.db2.gz UMJGQNJFMAJTJW-VHSXEESVSA-N 0 0 195.262 1.195 10 30 ADEERN C=C(C)[C@H](O)[C@@H](C(C)=O)C(C)C 238793479 572414769 /nfs/dbraw/zinc/41/47/69/572414769.db2.gz QCTNUNKSSPRMRI-ZJUUUORDSA-N 0 0 170.252 1.785 10 30 ADEERN C=C[C@H]1CC[C@@H]1[C@H](O)CC 307229736 572414804 /nfs/dbraw/zinc/41/48/04/572414804.db2.gz CVJMRFDVAUVYFZ-XHNCKOQMSA-N 0 0 140.226 1.970 10 30 ADEERN C=C[C@@H](C)CC(=O)NCCC 238237191 572414809 /nfs/dbraw/zinc/41/48/09/572414809.db2.gz KEZIDWDBGKRCPJ-MRVPVSSYSA-N 0 0 155.241 1.725 10 30 ADEERN C#CCO/C(C)=C\[C@H](O)C(C)C 238793133 572415214 /nfs/dbraw/zinc/41/52/14/572415214.db2.gz MBILGHNTMWQRLL-RNKPRXRFSA-N 0 0 168.236 1.557 10 30 ADEERN C#CCC[NH2+][C@@H](C)c1ccoc1 87290292 572414864 /nfs/dbraw/zinc/41/48/64/572414864.db2.gz BDAMTKJQAVJXGT-VIFPVBQESA-N 0 0 163.220 1.954 10 30 ADEERN C=C[C@@H](C(=O)OC)[C@H](O)CCCC 238794249 572414872 /nfs/dbraw/zinc/41/48/72/572414872.db2.gz ULCKINDGBQUFCC-RKDXNWHRSA-N 0 0 186.251 1.513 10 30 ADEERN CCCC[C@H](C#N)N1CCN(C)CC1 83804598 572414900 /nfs/dbraw/zinc/41/49/00/572414900.db2.gz WBBOIOVBBLQNLR-LLVKDONJSA-N 0 0 195.310 1.316 10 30 ADEERN C#CC[C@H](C)Nc1ncncc1OC 307216427 572414957 /nfs/dbraw/zinc/41/49/57/572414957.db2.gz FKJAMUQMGPUMSA-QMMMGPOBSA-N 0 0 191.234 1.309 10 30 ADEERN CCCC[C@H](O)[C@]12OC=C[C@H]1O2 238236719 572414983 /nfs/dbraw/zinc/41/49/83/572414983.db2.gz RZDQZEFSNHZBAM-DJLDLDEBSA-N 0 0 170.208 1.177 10 30 ADEERN C/C=C1\CN(C(=O)OC)[C@H](C=O)[C@@H]1C 208689120 572415018 /nfs/dbraw/zinc/41/50/18/572415018.db2.gz FZHHWVDSPMEDLP-YEPVEMNMSA-N 0 0 197.234 1.218 10 30 ADEERN CCCOCC#C[C@@H](O)CCC 238236262 572415039 /nfs/dbraw/zinc/41/50/39/572415039.db2.gz XVGOKIIQXYGEBW-JTQLQIEISA-N 0 0 170.252 1.577 10 30 ADEERN C=C[C@H](C)Nc1cc(OC)n(C)n1 300927037 572415191 /nfs/dbraw/zinc/41/51/91/572415191.db2.gz HRXNNPIEELHREO-ZETCQYMHSA-N 0 0 181.239 1.415 10 30 ADEERN C#C[C@H](NC(=O)[C@@]1(C)C[C@H]1F)C(C)C 307237744 572415196 /nfs/dbraw/zinc/41/51/96/572415196.db2.gz FIDWIECWLKJQQM-NGZCFLSTSA-N 0 0 197.253 1.509 10 30 ADEERN CC#CCOC(=O)/C=C/C 307221099 572415245 /nfs/dbraw/zinc/41/52/45/572415245.db2.gz PKOIBXUQZOJIKH-GQCTYLIASA-N 0 0 138.166 1.129 10 30 ADEERN C=C1C[C@H](O)[C@](C)(C(=O)OCC)C1 307299703 572415277 /nfs/dbraw/zinc/41/52/77/572415277.db2.gz RQGJWVUPTZBXOM-WCBMZHEXSA-N 0 0 184.235 1.267 10 30 ADEERN C=CC(C)(C)[C@@](C)(O)C(=O)CC 238236181 572415460 /nfs/dbraw/zinc/41/54/60/572415460.db2.gz NXDHEAALOIIVIV-JTQLQIEISA-N 0 0 170.252 1.929 10 30 ADEERN CCCC[C@@H](C#N)N1CCN(C)CC1 83804596 572415519 /nfs/dbraw/zinc/41/55/19/572415519.db2.gz WBBOIOVBBLQNLR-NSHDSACASA-N 0 0 195.310 1.316 10 30 ADEERN CCCC[C@]1(CC)C(=O)C=CNC1=O 238796304 572416250 /nfs/dbraw/zinc/41/62/50/572416250.db2.gz OWTCTBUSIUDSTJ-LLVKDONJSA-N 0 0 195.262 1.786 10 30 ADEERN CCCCCCC[C@H](O)C#CCO 238235300 572415563 /nfs/dbraw/zinc/41/55/63/572415563.db2.gz FHGHFZGWXDWQTA-NSHDSACASA-N 0 0 184.279 1.704 10 30 ADEERN C=C[C@H](C)CC(=O)NCCC 238237022 572415606 /nfs/dbraw/zinc/41/56/06/572415606.db2.gz KEZIDWDBGKRCPJ-QMMMGPOBSA-N 0 0 155.241 1.725 10 30 ADEERN CCCC[C@](C#N)(CCC#N)C(N)=O 238796128 572415691 /nfs/dbraw/zinc/41/56/91/572415691.db2.gz NFMREOYDMPEWNY-SNVBAGLBSA-N 0 0 193.250 1.476 10 30 ADEERN CCc1ccsc1CNCC#N 87310461 572415751 /nfs/dbraw/zinc/41/57/51/572415751.db2.gz BKDYKSTVTIWWJS-UHFFFAOYSA-N 0 0 180.276 1.924 10 30 ADEERN C=CCN[C@@H](C)C(C)(F)F 307260325 572415793 /nfs/dbraw/zinc/41/57/93/572415793.db2.gz SKEFXGIMKVJVSM-LURJTMIESA-N 0 0 149.184 1.806 10 30 ADEERN C=C[C@H](O)[C@@H]1C[C@@H]2C[C@H]([C@H]1O)C2(C)C 307249658 572417029 /nfs/dbraw/zinc/41/70/29/572417029.db2.gz KBOLXPYYBLGRNK-XXFSISAASA-N 0 0 196.290 1.576 10 30 ADEERN C=CC[C@H](O)C1(SC)CC1 307293090 572415836 /nfs/dbraw/zinc/41/58/36/572415836.db2.gz BSJFNUNWQCVPTK-ZETCQYMHSA-N 0 0 158.266 1.819 10 30 ADEERN C#CC[C@@H]1O[C@@](C)(CCC)O[C@@H]1CO 238237107 572415837 /nfs/dbraw/zinc/41/58/37/572415837.db2.gz BDGWWGCTAPBPBZ-HBNTYKKESA-N 0 0 198.262 1.302 10 30 ADEERN CC#CC(=O)N1CC[C@H](CC)[C@@H]1C 307282548 572415844 /nfs/dbraw/zinc/41/58/44/572415844.db2.gz LEFJIQPPMNELAN-UWVGGRQHSA-N 0 0 179.263 1.657 10 30 ADEERN C=C(C)[C@@H]1CC[C@@H](C[C@H](C)O)O1 307206406 572415880 /nfs/dbraw/zinc/41/58/80/572415880.db2.gz KWZSPVYUNSTPLW-GUBZILKMSA-N 0 0 170.252 1.881 10 30 ADEERN C#CCn1cnc2c1C[C@@H](C)[C@@H](C)C2 307257108 572415891 /nfs/dbraw/zinc/41/58/91/572415891.db2.gz BDLCBOCKHIXGBU-VHSXEESVSA-N 0 0 188.274 1.887 10 30 ADEERN C=C[C@@H]1C[C@]2(O)CC=C[C@@H]2C[C@H]1CO 307213832 572415902 /nfs/dbraw/zinc/41/59/02/572415902.db2.gz YREPQEKDYUWECM-WRWGMCAJSA-N 0 0 194.274 1.498 10 30 ADEERN C=C[C@H](CCC)[C@](O)(CO)C(=C)C 238794770 572415918 /nfs/dbraw/zinc/41/59/18/572415918.db2.gz FRVXSVDHTFQFHU-MNOVXSKESA-N 0 0 184.279 1.888 10 30 ADEERN C=C(C)CN1CC(O)(C(F)(F)F)C1 307210341 572415934 /nfs/dbraw/zinc/41/59/34/572415934.db2.gz QVELGAXSCYJNQA-UHFFFAOYSA-N 0 0 195.184 1.172 10 30 ADEERN C=C(C(N)=O)[C@@H](O)CCCCCCC 238235343 572415978 /nfs/dbraw/zinc/41/59/78/572415978.db2.gz VVNQRAZEHYHBSY-JTQLQIEISA-N 0 0 199.294 1.749 10 30 ADEERN CCCSC[C@H](O)CCC#N 238236367 572416034 /nfs/dbraw/zinc/41/60/34/572416034.db2.gz ACMQALHYWCWYFS-MRVPVSSYSA-N 0 0 173.281 1.794 10 30 ADEERN C=C[C@H](CCC)[C@@](O)(CO)C(=C)C 238794754 572416058 /nfs/dbraw/zinc/41/60/58/572416058.db2.gz FRVXSVDHTFQFHU-GHMZBOCLSA-N 0 0 184.279 1.888 10 30 ADEERN CCCC[C@@]1(C=O)C[C@@H]1C(=O)OC 238796296 572416079 /nfs/dbraw/zinc/41/60/79/572416079.db2.gz SNHBQHNDZDMLSJ-SCZZXKLOSA-N 0 0 184.235 1.555 10 30 ADEERN COCC#CCSCCCOC 308018612 572416091 /nfs/dbraw/zinc/41/60/91/572416091.db2.gz SEHVCCWWJSXQQX-UHFFFAOYSA-N 0 0 188.292 1.406 10 30 ADEERN CCCS[C@@H](CO)CCC#N 238237475 572416093 /nfs/dbraw/zinc/41/60/93/572416093.db2.gz MTAWWWYDBGGMFN-MRVPVSSYSA-N 0 0 173.281 1.794 10 30 ADEERN CCCC(=O)OCCCC=O 238237583 572416101 /nfs/dbraw/zinc/41/61/01/572416101.db2.gz VDAIQDXUOURZFX-UHFFFAOYSA-N 0 0 158.197 1.309 10 30 ADEERN C=CC[C@@H](O)[C@@H](O)CCCC 238236254 572416122 /nfs/dbraw/zinc/41/61/22/572416122.db2.gz NDQSZABVPBGUGY-BDAKNGLRSA-N 0 0 158.241 1.475 10 30 ADEERN C#CCC(=O)Nc1cc(N)ccc1C 307263667 572416136 /nfs/dbraw/zinc/41/61/36/572416136.db2.gz YWGROCWHLTWILM-UHFFFAOYSA-N 0 0 188.230 1.539 10 30 ADEERN C=C(C)[C@]1(O)CC[C@H]1C 307276407 572416176 /nfs/dbraw/zinc/41/61/76/572416176.db2.gz VYBKZVBLVVQIKN-HTQZYQBOSA-N 0 0 126.199 1.724 10 30 ADEERN CC#CCCn1c(C)c(C)sc1=O 307284924 572416187 /nfs/dbraw/zinc/41/61/87/572416187.db2.gz JRUMPTJWOWVVPH-UHFFFAOYSA-N 0 0 195.287 1.940 10 30 ADEERN C#CC[C@H](NN)c1cccc(F)c1C 307280684 572416219 /nfs/dbraw/zinc/41/62/19/572416219.db2.gz ZMXVTCNIENOFIC-NSHDSACASA-N 0 0 192.237 1.662 10 30 ADEERN C=C[C@H](CCC)[C@H](O)C(=O)CC 238794767 572416225 /nfs/dbraw/zinc/41/62/25/572416225.db2.gz LDJHRFLSCYNLMP-SCZZXKLOSA-N 0 0 170.252 1.929 10 30 ADEERN C=C[C@@H]1C(CO)[C@H]1C=C 307246353 572416247 /nfs/dbraw/zinc/41/62/47/572416247.db2.gz XUFIVBIHOAOIKN-BQBZGAKWSA-N 0 0 124.183 1.213 10 30 ADEERN C=CCONCC(=C)CC 307269929 572417044 /nfs/dbraw/zinc/41/70/44/572417044.db2.gz HHBLDAOMOFPIEP-UHFFFAOYSA-N 0 0 141.214 1.660 10 30 ADEERN C=C1CCCN(C(=O)N(C)C)C1 307299208 572416478 /nfs/dbraw/zinc/41/64/78/572416478.db2.gz UYJPWOQDOTYUOQ-UHFFFAOYSA-N 0 0 168.240 1.320 10 30 ADEERN CON=Cc1cccc2c1OCO2 379410098 572416528 /nfs/dbraw/zinc/41/65/28/572416528.db2.gz FKXVNULOVRABQM-UHFFFAOYSA-N 0 0 179.175 1.396 10 30 ADEERN C=CC[C@@H]1CC[C@@H](C)[C@H](O)O1 307202198 572416630 /nfs/dbraw/zinc/41/66/30/572416630.db2.gz FMSPXQZTVIBEDE-IWSPIJDZSA-N 0 0 156.225 1.696 10 30 ADEERN CCCOCC#C[C@H](O)CCC 238236281 572416670 /nfs/dbraw/zinc/41/66/70/572416670.db2.gz XVGOKIIQXYGEBW-SNVBAGLBSA-N 0 0 170.252 1.577 10 30 ADEERN C=C(C)[C@H](O)C[C@@H]1CCOC1 307263433 572416680 /nfs/dbraw/zinc/41/66/80/572416680.db2.gz YNCMSDADZJVENA-DTWKUNHWSA-N 0 0 156.225 1.350 10 30 ADEERN C#C[C@H](NC(=O)[C@]1(C)C[C@@H]1F)C(C)C 307237742 572417062 /nfs/dbraw/zinc/41/70/62/572417062.db2.gz FIDWIECWLKJQQM-ATZCPNFKSA-N 0 0 197.253 1.509 10 30 ADEERN CCCC[C@H](O)C1=CC(=O)C=CC1=O 238237201 572416772 /nfs/dbraw/zinc/41/67/72/572416772.db2.gz AKQDTOHTBILHMF-JTQLQIEISA-N 0 0 194.230 1.172 10 30 ADEERN C=C1[C@@H](CO)[C@H]1CC 307246741 572417075 /nfs/dbraw/zinc/41/70/75/572417075.db2.gz YQTAHVNZQFPKJV-NKWVEPMBSA-N 0 0 112.172 1.191 10 30 ADEERN C=C([C@@H](O)CCCCC)[S@@](C)=O 238236677 572417079 /nfs/dbraw/zinc/41/70/79/572417079.db2.gz CUTNFRPSFHHSKG-JOYOIKCWSA-N 0 0 190.308 1.820 10 30 ADEERN CCCC(=O)[C@H]1O[C@@H]1CCC 238237246 572416951 /nfs/dbraw/zinc/41/69/51/572416951.db2.gz WVCBFAYBSXOSPS-RKDXNWHRSA-N 0 0 156.225 1.923 10 30 ADEERN C=C[C@@](CO)(CCCC)OC 238796132 572416956 /nfs/dbraw/zinc/41/69/56/572416956.db2.gz FXTVGFNCIWRVHG-VIFPVBQESA-N 0 0 158.241 1.740 10 30 ADEERN C=C[C@H](O)[C@@H]1C[C@@H](C)C[C@H](OC)O1 307285696 572416961 /nfs/dbraw/zinc/41/69/61/572416961.db2.gz OZQMQXFOWMSHHK-XFWSIPNHSA-N 0 0 186.251 1.321 10 30 ADEERN c1ncn(N=C2CCC23CCC3)n1 379409498 572416982 /nfs/dbraw/zinc/41/69/82/572416982.db2.gz DCNYUJSTZMORFY-UHFFFAOYSA-N 0 0 176.223 1.446 10 30 ADEERN C=C[C@H](O)[C@@H]1C[C@H]2C[C@@H]([C@H]1O)C2(C)C 307205898 572416990 /nfs/dbraw/zinc/41/69/90/572416990.db2.gz KBOLXPYYBLGRNK-QHZLYTNSSA-N 0 0 196.290 1.576 10 30 ADEERN CCOC(=O)[C@@H]1C[C@H](C=O)CC=C1C 238796388 572416999 /nfs/dbraw/zinc/41/69/99/572416999.db2.gz AQJGUFSMXRRIJX-NXEZZACHSA-N 0 0 196.246 1.721 10 30 ADEERN CCN(CC#N)C(=O)NC1CCCC1 87312186 572417000 /nfs/dbraw/zinc/41/70/00/572417000.db2.gz DLSBAZJUIHYQCQ-UHFFFAOYSA-N 0 0 195.266 1.484 10 30 ADEERN CCC[C@@H](C=O)C(=O)N(CC)CC 238794799 572417014 /nfs/dbraw/zinc/41/70/14/572417014.db2.gz PKCNXKOMJNIWKI-VIFPVBQESA-N 0 0 185.267 1.470 10 30 ADEERN C=C(C)CNC(=S)N[C@@H]1CC1(C)C 307227581 572417019 /nfs/dbraw/zinc/41/70/19/572417019.db2.gz WWSIRKKEQXRGQK-MRVPVSSYSA-N 0 0 198.335 1.825 10 30 ADEERN CCC(=O)/C=C/C(=O)NCC(C)C 238237459 572418130 /nfs/dbraw/zinc/41/81/30/572418130.db2.gz YRJRDTYXHSTKEK-AATRIKPKSA-N 0 0 183.251 1.294 10 30 ADEERN CCCC[C@@]1(C=O)C[C@H]1C(=O)OC 238796299 572417191 /nfs/dbraw/zinc/41/71/91/572417191.db2.gz SNHBQHNDZDMLSJ-WPRPVWTQSA-N 0 0 184.235 1.555 10 30 ADEERN CCCCC/C=C/[C@@H]1O[C@@H]1CO 238236922 572417293 /nfs/dbraw/zinc/41/72/93/572417293.db2.gz MHYSPSXFIMPILV-LOSXEJPUSA-N 0 0 170.252 1.883 10 30 ADEERN C=C1C[C@H](O)[C@@H](O)C2(CCCC2)C1 307210590 572417357 /nfs/dbraw/zinc/41/73/57/572417357.db2.gz RFQUASHHBRZDHW-VHSXEESVSA-N 0 0 182.263 1.619 10 30 ADEERN C#C[C@@H](C)N[C@@H](C)c1cnc(C)cn1 307297170 572417370 /nfs/dbraw/zinc/41/73/70/572417370.db2.gz RZBQOSKYUATTIB-SCZZXKLOSA-N 0 0 189.262 1.457 10 30 ADEERN C#C[C@]12CCCC[C@H]1CC[C@H]2O 307203088 572417413 /nfs/dbraw/zinc/41/74/13/572417413.db2.gz DSPYFTGFDBZJAH-AXFHLTTASA-N 0 0 164.248 1.951 10 30 ADEERN C=C[C@H](CCC)[C@@H](O)C(=O)CC 238794748 572417419 /nfs/dbraw/zinc/41/74/19/572417419.db2.gz LDJHRFLSCYNLMP-PSASIEDQSA-N 0 0 170.252 1.929 10 30 ADEERN C=CC[C@@](O)(CC)C(=O)CC 238236379 572417435 /nfs/dbraw/zinc/41/74/35/572417435.db2.gz QXTNUAAIKBKFMX-VIFPVBQESA-N 0 0 156.225 1.683 10 30 ADEERN C=C([C@@H](O)CCCCC)[S@](C)=O 238236693 572417459 /nfs/dbraw/zinc/41/74/59/572417459.db2.gz CUTNFRPSFHHSKG-CABZTGNLSA-N 0 0 190.308 1.820 10 30 ADEERN CCCC[C@@]1(C(N)=O)O[C@@H]1CCC 238796209 572417487 /nfs/dbraw/zinc/41/74/87/572417487.db2.gz FKJYGZLOSCQGGZ-PSASIEDQSA-N 0 0 185.267 1.600 10 30 ADEERN C=CCN(c1ncccc1N)C1CC1 236359045 572417517 /nfs/dbraw/zinc/41/75/17/572417517.db2.gz CGQOVKAJOXZDEX-UHFFFAOYSA-N 0 0 189.262 1.819 10 30 ADEERN C[C@H](C#N)NC1(CO)CCCCC1 53096793 572417576 /nfs/dbraw/zinc/41/75/76/572417576.db2.gz KSVOZNWOMVJROT-SECBINFHSA-N 0 0 182.267 1.183 10 30 ADEERN CC[NH+](CC)CC#C[C@](C)(CC)CO 238237008 572417582 /nfs/dbraw/zinc/41/75/82/572417582.db2.gz UOOHXJFICPRMNE-LBPRGKRZSA-N 0 0 197.322 1.740 10 30 ADEERN CCCCC[C@H](O)C#C[C@@H](C)O 238236503 572417601 /nfs/dbraw/zinc/41/76/01/572417601.db2.gz GQYLRBVRXXXXJR-ZJUUUORDSA-N 0 0 170.252 1.312 10 30 ADEERN C=CCON[C@H](C)C(F)F 307263965 572417722 /nfs/dbraw/zinc/41/77/22/572417722.db2.gz ZOLTUBBNIUYJNY-RXMQYKEDSA-N 0 0 151.156 1.347 10 30 ADEERN C=C[C@@](C)(CO)OCCCC 238236707 572417726 /nfs/dbraw/zinc/41/77/26/572417726.db2.gz JNMRMZDFLVAPNG-VIFPVBQESA-N 0 0 158.241 1.740 10 30 ADEERN CCCC[C@@H](O)C1=CC(=O)C=CC1=O 238794441 572417734 /nfs/dbraw/zinc/41/77/34/572417734.db2.gz AKQDTOHTBILHMF-SNVBAGLBSA-N 0 0 194.230 1.172 10 30 ADEERN C=CCc1cccc(N)c1C(=O)OC 117158186 572417762 /nfs/dbraw/zinc/41/77/62/572417762.db2.gz CYUDNPHHAALPCF-UHFFFAOYSA-N 0 0 191.230 1.784 10 30 ADEERN C=C(C)CCOCC[C@H](C#N)NC 402407307 572417889 /nfs/dbraw/zinc/41/78/89/572417889.db2.gz MZLFRGSTWCWZDF-SNVBAGLBSA-N 0 0 182.267 1.471 10 30 ADEERN CCCCO[C@@](C)(C=O)OCC 238236736 572417798 /nfs/dbraw/zinc/41/77/98/572417798.db2.gz ORGKICHVQVPPRB-VIFPVBQESA-N 0 0 174.240 1.755 10 30 ADEERN C=CCC[C@H]1CC[C@@H]2OC[C@H](O)[C@H]12 307257209 572417814 /nfs/dbraw/zinc/41/78/14/572417814.db2.gz IRKTXIZPJSVBQX-NAKRPEOUSA-N 0 0 182.263 1.739 10 30 ADEERN C=C(C)CNC(=S)N1[C@@H](C)C[C@@H]1C 307241557 572417821 /nfs/dbraw/zinc/41/78/21/572417821.db2.gz RITCDPLZMVSPCI-IUCAKERBSA-N 0 0 198.335 1.920 10 30 ADEERN Cc1cc(C#CC#N)cs1 307247628 572417901 /nfs/dbraw/zinc/41/79/01/572417901.db2.gz AFFGZIXZNSVXCJ-UHFFFAOYSA-N 0 0 147.202 1.932 10 30 ADEERN C=CCCCOCC[C@@](C)(C#N)NC 402407009 572417972 /nfs/dbraw/zinc/41/79/72/572417972.db2.gz MRLVFZCUFWRNDD-NSHDSACASA-N 0 0 196.294 1.861 10 30 ADEERN CCCC[C@H](/[NH+]=C/N(C)C)C(=O)[O-] 238796519 572417976 /nfs/dbraw/zinc/41/79/76/572417976.db2.gz BVASSTABMHALGB-VKHJRQFRSA-N 0 0 186.255 1.220 10 30 ADEERN Cc1cnc(C#CCCCO)c(C)c1 307257865 572417991 /nfs/dbraw/zinc/41/79/91/572417991.db2.gz QEAFFHBISMANRQ-UHFFFAOYSA-N 0 0 189.258 1.822 10 30 ADEERN C=CCCO[C@H](C)C[C@](C)(N)C#N 402404388 572417992 /nfs/dbraw/zinc/41/79/92/572417992.db2.gz JSEHTZQYOPSZOA-ZJUUUORDSA-N 0 0 182.267 1.599 10 30 ADEERN C#CC[C@](O)(CCCC)[C@H](C)O 238796167 572418011 /nfs/dbraw/zinc/41/80/11/572418011.db2.gz IZBMEECTWNBTSB-UWVGGRQHSA-N 0 0 170.252 1.312 10 30 ADEERN CCCC[C@]1(CO)C=CC(=O)C1 238796375 572418124 /nfs/dbraw/zinc/41/81/24/572418124.db2.gz MCAUKZUSAUIBOU-JTQLQIEISA-N 0 0 168.236 1.684 10 30 ADEERN C=C1C[C@H](O)[C@@](C)(C(=O)OCC)C1 307299705 572418028 /nfs/dbraw/zinc/41/80/28/572418028.db2.gz RQGJWVUPTZBXOM-WPRPVWTQSA-N 0 0 184.235 1.267 10 30 ADEERN CCCCC[C@H](O)C#C[C@H](C)O 238236536 572418057 /nfs/dbraw/zinc/41/80/57/572418057.db2.gz GQYLRBVRXXXXJR-UWVGGRQHSA-N 0 0 170.252 1.312 10 30 ADEERN CCCC[C@@H]1CCC(=O)N1CC=O 238794847 572418070 /nfs/dbraw/zinc/41/80/70/572418070.db2.gz RLHKIFVBQMQSBE-SECBINFHSA-N 0 0 183.251 1.367 10 30 ADEERN CCCC[C@@](S)(CC)C(N)=O 238796186 572418086 /nfs/dbraw/zinc/41/80/86/572418086.db2.gz NUOAJXRSEVHIPQ-QMMMGPOBSA-N 0 0 175.297 1.741 10 30 ADEERN CCCC[C@H](O)[C@@](C#N)(CC)N(C)C 238236622 572418111 /nfs/dbraw/zinc/41/81/11/572418111.db2.gz XQPOKTPWWUDNHP-QWRGUYRKSA-N 0 0 198.310 1.771 10 30 ADEERN CC[C@H](C#N)N(C)CCC#N 44427819 572418113 /nfs/dbraw/zinc/41/81/13/572418113.db2.gz ASFYKEHNYSTKEU-MRVPVSSYSA-N 0 0 151.213 1.134 10 30 ADEERN CC(C)Oc1cccc([C@H](O)C=O)c1 87283749 572418193 /nfs/dbraw/zinc/41/81/93/572418193.db2.gz AVSIASQTBLYBIJ-LLVKDONJSA-N 0 0 194.230 1.706 10 30 ADEERN C#CC[C@](O)(CCCC)[C@@H](C)O 238796166 572418367 /nfs/dbraw/zinc/41/83/67/572418367.db2.gz IZBMEECTWNBTSB-ZJUUUORDSA-N 0 0 170.252 1.312 10 30 ADEERN C=CCCO[C@@H](C)C[C@@](C)(N)C#N 402404387 572418744 /nfs/dbraw/zinc/41/87/44/572418744.db2.gz JSEHTZQYOPSZOA-VHSXEESVSA-N 0 0 182.267 1.599 10 30 ADEERN CC(C)CCN(C)[C@H](C)C#N 44427530 572418479 /nfs/dbraw/zinc/41/84/79/572418479.db2.gz OVQMTVUBXRFFPP-SECBINFHSA-N 0 0 154.257 1.876 10 30 ADEERN C#CCN(C)[S@](=O)c1ccccc1 307249648 572418508 /nfs/dbraw/zinc/41/85/08/572418508.db2.gz JYQGYNIEQIZGPC-CYBMUJFWSA-N 0 0 193.271 1.274 10 30 ADEERN CCOC(=O)[C@@H]1C[C@@H](C=O)CC=C1C 238796247 572418526 /nfs/dbraw/zinc/41/85/26/572418526.db2.gz AQJGUFSMXRRIJX-VHSXEESVSA-N 0 0 196.246 1.721 10 30 ADEERN C=C[C@]1(C)CCC[C@H](O)[C@H]1CCO 307297196 572418558 /nfs/dbraw/zinc/41/85/58/572418558.db2.gz PKPMZKPOKDHFGZ-OUAUKWLOSA-N 0 0 184.279 1.722 10 30 ADEERN CCCC[C@@]1(C=O)O[C@H]1CC 238796302 572418606 /nfs/dbraw/zinc/41/86/06/572418606.db2.gz ITCOIFRIJJNMSG-IUCAKERBSA-N 0 0 156.225 1.923 10 30 ADEERN C=CCONCCCCF 307220886 572418615 /nfs/dbraw/zinc/41/86/15/572418615.db2.gz IIZOGYHVDVOKKE-UHFFFAOYSA-N 0 0 147.193 1.443 10 30 ADEERN C=C(C)CCN1C(=O)[C@@H]2CC[C@@H]2[C@@H]1O 307288866 572418646 /nfs/dbraw/zinc/41/86/46/572418646.db2.gz XSWKBJUNCIOVDP-AEJSXWLSSA-N 0 0 195.262 1.139 10 30 ADEERN C=C[C@]1(C)CC[C@@H](O)[C@@](C)(O)C1 307206696 572418650 /nfs/dbraw/zinc/41/86/50/572418650.db2.gz HUXKDYXYEHGPAP-BBBLOLIVSA-N 0 0 170.252 1.475 10 30 ADEERN CCCC[C@@]1(C(N)=O)O[C@H]1CCC 238796211 572418652 /nfs/dbraw/zinc/41/86/52/572418652.db2.gz FKJYGZLOSCQGGZ-WCBMZHEXSA-N 0 0 185.267 1.600 10 30 ADEERN CC#CC[C@H](O)[C@H]1CCOC[C@@H]1C 300980947 572418690 /nfs/dbraw/zinc/41/86/90/572418690.db2.gz ICRSXCVEJMVGQE-DCAQKATOSA-N 0 0 182.263 1.433 10 30 ADEERN N#Cc1nccn1CCCCS 87344623 572418794 /nfs/dbraw/zinc/41/87/94/572418794.db2.gz XDTHSOZZLYIXMN-UHFFFAOYSA-N 0 0 181.264 1.465 10 30 ADEERN C[C@@H](C#CCCO)O[C@H]1CCCCO1 222124946 572418816 /nfs/dbraw/zinc/41/88/16/572418816.db2.gz QNKDHWVXGXPFMZ-QWRGUYRKSA-N 0 0 198.262 1.304 10 30 ADEERN C/C=C/C(=O)[C@](C)(O)[C@H](C)CC 238797281 572418857 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/nfs/dbraw/zinc/42/13/93/572421393.db2.gz VYFDTPZSAWUYNP-SSDOTTSWSA-N 0 0 170.208 1.331 10 30 ADEERN CCC[C@H]1O[C@]1(C=O)CCC 238237626 572421475 /nfs/dbraw/zinc/42/14/75/572421475.db2.gz ZAWGBXFGNKYWAC-BDAKNGLRSA-N 0 0 156.225 1.923 10 30 ADEERN C=C[C@@H]1C[C@]2(O)CC=C[C@H]2C[C@@H]1CO 307213830 572421476 /nfs/dbraw/zinc/42/14/76/572421476.db2.gz YREPQEKDYUWECM-WISYIIOYSA-N 0 0 194.274 1.498 10 30 ADEERN CC[C@H](C)O[C@H]1CCC[C@](N)(C#N)C1 687827131 572421495 /nfs/dbraw/zinc/42/14/95/572421495.db2.gz NZBVWGJZYVEGQS-GARJFASQSA-N 0 0 196.294 1.965 10 30 ADEERN C#C[C@@H](NCCC)c1ncc[nH]1 87342262 572421446 /nfs/dbraw/zinc/42/14/46/572421446.db2.gz RQVTZXKMDPARSJ-MRVPVSSYSA-N 0 0 163.224 1.084 10 30 ADEERN CCC(CC)n1ccnc1/C(N)=N/O 87344142 572421543 /nfs/dbraw/zinc/42/15/43/572421543.db2.gz BETZUVPIBMNAAN-UHFFFAOYSA-N 0 0 196.254 1.339 10 30 ADEERN C#CCOC(=O)N[C@@H](C)CCCC 238796885 572421579 /nfs/dbraw/zinc/42/15/79/572421579.db2.gz ZGBOWKHRUODLPW-VIFPVBQESA-N 0 0 183.251 1.925 10 30 ADEERN C#CC[C@](C=C)(CC=O)C(=O)OCC 238797490 572421596 /nfs/dbraw/zinc/42/15/96/572421596.db2.gz BWSFPWDXPWYLTI-LLVKDONJSA-N 0 0 194.230 1.334 10 30 ADEERN CCCC(=O)[C@@H]1O[C@@H]1CCC 238237793 572421607 /nfs/dbraw/zinc/42/16/07/572421607.db2.gz WVCBFAYBSXOSPS-BDAKNGLRSA-N 0 0 156.225 1.923 10 30 ADEERN CCN(CC=O)Cc1ccccn1 87332321 572421620 /nfs/dbraw/zinc/42/16/20/572421620.db2.gz XCLAWOOTXAHMCU-UHFFFAOYSA-N 0 0 178.235 1.102 10 30 ADEERN C#CC[C@H](C)Nc1ccc(C#N)nn1 307286506 572421639 /nfs/dbraw/zinc/42/16/39/572421639.db2.gz RAMONFNDDZQGPV-QMMMGPOBSA-N 0 0 186.218 1.172 10 30 ADEERN C#CCS[C@@](C)(CC)CO 307285553 572421652 /nfs/dbraw/zinc/42/16/52/572421652.db2.gz MSISIOWZSQIUHL-QMMMGPOBSA-N 0 0 158.266 1.514 10 30 ADEERN CC[C@H](C)O[C@H]1CCC[C@@](N)(C#N)C1 687827130 572421667 /nfs/dbraw/zinc/42/16/67/572421667.db2.gz NZBVWGJZYVEGQS-DCAQKATOSA-N 0 0 196.294 1.965 10 30 ADEERN C=C[C@H](C)[C@@H](O)C#CC1CC1 307204760 572421684 /nfs/dbraw/zinc/42/16/84/572421684.db2.gz ISJPOAARAAJVQB-WPRPVWTQSA-N 0 0 150.221 1.583 10 30 ADEERN CCCCCCCc1c(N)[nH][nH]c1=O 238237788 572421693 /nfs/dbraw/zinc/42/16/93/572421693.db2.gz KYBVNNOAEGGVBZ-UHFFFAOYSA-N 0 0 197.282 1.798 10 30 ADEERN CC#CCC[C@H](O)c1cncnc1C 307261720 572421723 /nfs/dbraw/zinc/42/17/23/572421723.db2.gz QMSYEYPYCNZHJZ-NSHDSACASA-N 0 0 190.246 1.622 10 30 ADEERN CCOC(=O)[C@H]1C(C)=CCC[C@H]1C=O 238796901 572421739 /nfs/dbraw/zinc/42/17/39/572421739.db2.gz BPQUYRTVUQCTAO-UWVGGRQHSA-N 0 0 196.246 1.721 10 30 ADEERN C=C[C@@](C)(C(C)=O)C(=O)OCC 238797275 572421765 /nfs/dbraw/zinc/42/17/65/572421765.db2.gz GVQSXLXTOGIBOY-VIFPVBQESA-N 0 0 170.208 1.331 10 30 ADEERN C=CC[C@H](C(=O)NC(N)=O)[C@H](C)CC 238797603 572421789 /nfs/dbraw/zinc/42/17/89/572421789.db2.gz LOOUWVXCHPDVRJ-SFYZADRCSA-N 0 0 198.266 1.420 10 30 ADEERN CC(C)CCn1ccnc1/C(N)=N/O 87344096 572421834 /nfs/dbraw/zinc/42/18/34/572421834.db2.gz FPPKJYGZZRKHRV-UHFFFAOYSA-N 0 0 196.254 1.024 10 30 ADEERN CC[C@H](C)Cn1ccnc1/C(N)=N/O 87344125 572421871 /nfs/dbraw/zinc/42/18/71/572421871.db2.gz JTHLEOWKLMYJMI-ZETCQYMHSA-N 0 0 196.254 1.024 10 30 ADEERN C=CC[C@@](C=C)(CC=O)C(=O)OCC 238797484 572421872 /nfs/dbraw/zinc/42/18/72/572421872.db2.gz UXMBOVMYDPVYGN-NSHDSACASA-N 0 0 196.246 1.887 10 30 ADEERN C#C[C@H](C)NC(=O)/C=C/C1CCC1 307200377 572421876 /nfs/dbraw/zinc/42/18/76/572421876.db2.gz DBADBTGVZNEYPW-FLOXNTQESA-N 0 0 177.247 1.481 10 30 ADEERN C=C1CCC[C@](CO)(C(=O)OCC)C1 238797767 572421911 /nfs/dbraw/zinc/42/19/11/572421911.db2.gz GJJAVWZDCJVSDN-NSHDSACASA-N 0 0 198.262 1.658 10 30 ADEERN CCOc1cccc([C@@](C)(O)C=O)c1 87334126 572422021 /nfs/dbraw/zinc/42/20/21/572422021.db2.gz IYUUXYSZWDKASX-NSHDSACASA-N 0 0 194.230 1.492 10 30 ADEERN CCN(CC=O)Cc1cccc(C)n1 87332289 572422051 /nfs/dbraw/zinc/42/20/51/572422051.db2.gz XTXYVVVJADWYFM-UHFFFAOYSA-N 0 0 192.262 1.411 10 30 ADEERN CC[C@H](C)O[C@@H]1CCC[C@](N)(C#N)C1 687827132 572422067 /nfs/dbraw/zinc/42/20/67/572422067.db2.gz NZBVWGJZYVEGQS-HBNTYKKESA-N 0 0 196.294 1.965 10 30 ADEERN COC[C@](C)(Cl)C#N 53199944 572423898 /nfs/dbraw/zinc/42/38/98/572423898.db2.gz TUUMPURDNABSQT-RXMQYKEDSA-N 0 0 133.578 1.154 10 30 ADEERN Cc1cccc(CN(C)CCC=O)n1 87332415 572422173 /nfs/dbraw/zinc/42/21/73/572422173.db2.gz JZGHDIWJDOERGF-UHFFFAOYSA-N 0 0 192.262 1.411 10 30 ADEERN C[C@H]1CCC[C@](CO)(NCC#N)C1 53126578 572422219 /nfs/dbraw/zinc/42/22/19/572422219.db2.gz AEYJFHCLUWCBOO-UWVGGRQHSA-N 0 0 182.267 1.041 10 30 ADEERN CCOC(=O)[C@H](C=O)[C@H]1C=CCCC1 238798425 572423932 /nfs/dbraw/zinc/42/39/32/572423932.db2.gz BJEVNUKWXYNAFO-VHSXEESVSA-N 0 0 196.246 1.721 10 30 ADEERN CC[C@@H](CS)Cn1ccnc1C#N 87344671 572422307 /nfs/dbraw/zinc/42/23/07/572422307.db2.gz HQYNKQSBFTVOLP-MRVPVSSYSA-N 0 0 195.291 1.711 10 30 ADEERN C=C[C@@H]1C[C@H](OC)[C@H](C=C)[C@H]1O 307234424 572422440 /nfs/dbraw/zinc/42/24/40/572422440.db2.gz DUVHKJDNAHNJBV-KATARQTJSA-N 0 0 168.236 1.370 10 30 ADEERN CC[C@@H](C)Cn1ccnc1/C(N)=N/O 87344123 572422441 /nfs/dbraw/zinc/42/24/41/572422441.db2.gz JTHLEOWKLMYJMI-SSDOTTSWSA-N 0 0 196.254 1.024 10 30 ADEERN C=CCN[C@H](C)C(C)(F)F 307260326 572422536 /nfs/dbraw/zinc/42/25/36/572422536.db2.gz SKEFXGIMKVJVSM-ZCFIWIBFSA-N 0 0 149.184 1.806 10 30 ADEERN COc1ccccc1[C@H]1O[C@@H]1CO 197261248 572422586 /nfs/dbraw/zinc/42/25/86/572422586.db2.gz HBXLTJHPFRQOKU-NXEZZACHSA-N 0 0 180.203 1.127 10 30 ADEERN C[C@H]1CCC[C@@](CO)(NCC#N)C1 53126575 572422626 /nfs/dbraw/zinc/42/26/26/572422626.db2.gz AEYJFHCLUWCBOO-VHSXEESVSA-N 0 0 182.267 1.041 10 30 ADEERN N#CCC1(CNCC(F)(F)F)CC1 83853708 572423942 /nfs/dbraw/zinc/42/39/42/572423942.db2.gz ZPRXRBVCIBZKRS-UHFFFAOYSA-N 0 0 192.184 1.832 10 30 ADEERN C#C[C@@H](C=C)[C@@H](O)C(C)(C)C 307219422 572422697 /nfs/dbraw/zinc/42/26/97/572422697.db2.gz OFAMSHDDKGQGSK-DTWKUNHWSA-N 0 0 152.237 1.829 10 30 ADEERN C=C(C)[C@@](C)(O)c1ccccn1 307217899 572422704 /nfs/dbraw/zinc/42/27/04/572422704.db2.gz GDXORTGPMJBNAP-SNVBAGLBSA-N 0 0 163.220 1.865 10 30 ADEERN CCCC[C@@](C)(O)CC#C[C@@H](C)O 238795985 572422707 /nfs/dbraw/zinc/42/27/07/572422707.db2.gz UKDMBLSEWILKIX-GHMZBOCLSA-N 0 0 184.279 1.702 10 30 ADEERN C[C@@H]1CCC[C@@](CO)(NCC#N)C1 53126573 572422786 /nfs/dbraw/zinc/42/27/86/572422786.db2.gz AEYJFHCLUWCBOO-NXEZZACHSA-N 0 0 182.267 1.041 10 30 ADEERN C=C[C@H](O)c1ccnn1C(C)C 307265034 572422799 /nfs/dbraw/zinc/42/27/99/572422799.db2.gz FUBMKVOMFUNZDR-VIFPVBQESA-N 0 0 166.224 1.683 10 30 ADEERN CCOC(=O)[C@H](CC)CCC=O 238798516 572422811 /nfs/dbraw/zinc/42/28/11/572422811.db2.gz MNXPZZQAMCAKMD-MRVPVSSYSA-N 0 0 172.224 1.555 10 30 ADEERN C=C[C@H](C)[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 307268600 572422875 /nfs/dbraw/zinc/42/28/75/572422875.db2.gz MAFFCBXQVDSMTG-KXUCPTDWSA-N 0 0 197.278 1.604 10 30 ADEERN CCCC[C@@](C)(O)C#CC[C@H](C)O 238795969 572422886 /nfs/dbraw/zinc/42/28/86/572422886.db2.gz LDZGONWGPSAEFG-WDEREUQCSA-N 0 0 184.279 1.702 10 30 ADEERN C=CC[C@H](O)C1=NO[C@@H]2CCC[C@H]12 307207386 572422948 /nfs/dbraw/zinc/42/29/48/572422948.db2.gz IODRCTRJIOOQGE-XHNCKOQMSA-N 0 0 181.235 1.478 10 30 ADEERN C#C[C@@H]1C[C@H]2CCC[C@@H]2C[C@H]1O 307204868 572422953 /nfs/dbraw/zinc/42/29/53/572422953.db2.gz GHIMBYVQUKVHCQ-GWOFURMSSA-N 0 0 164.248 1.807 10 30 ADEERN C=CCN(c1ccc(N)cn1)C1CC1 236366619 572423950 /nfs/dbraw/zinc/42/39/50/572423950.db2.gz OGRWWJBKPMRVEA-UHFFFAOYSA-N 0 0 189.262 1.819 10 30 ADEERN CCCCCn1ccnc1/C(N)=N/O 87344034 572423009 /nfs/dbraw/zinc/42/30/09/572423009.db2.gz JVBHMVPEWPIWJN-UHFFFAOYSA-N 0 0 196.254 1.168 10 30 ADEERN C=CC[C@@H]1CO[C@@H]([C@H](O)CC)C1 308018434 572423030 /nfs/dbraw/zinc/42/30/30/572423030.db2.gz STQNLDIHJNQHFM-IVZWLZJFSA-N 0 0 170.252 1.739 10 30 ADEERN C#C[C@H](CC)NC(=O)C1(C)CCC1 307283029 572423039 /nfs/dbraw/zinc/42/30/39/572423039.db2.gz HXALEMAWBJTUNH-SECBINFHSA-N 0 0 179.263 1.705 10 30 ADEERN C=C[C@H](O)[C@@H]1CC[C@H]2OCCC[C@H]2O1 307209542 572423068 /nfs/dbraw/zinc/42/30/68/572423068.db2.gz KGSXGARQLCCJQO-UKKRHICBSA-N 0 0 198.262 1.260 10 30 ADEERN C/C=C/C(=O)N(C1CC1)C(C)(C)C#N 87333660 572423112 /nfs/dbraw/zinc/42/31/12/572423112.db2.gz IPPJERCGHVZHMF-SNAWJCMRSA-N 0 0 192.262 1.856 10 30 ADEERN C=CCON[C@@H](C)C(C)C 307256847 572423185 /nfs/dbraw/zinc/42/31/85/572423185.db2.gz JONLAEHKKLZRLI-QMMMGPOBSA-N 0 0 143.230 1.738 10 30 ADEERN C=C[C@@H](C(=O)OCC)[C@H](O)CC 238798414 572423232 /nfs/dbraw/zinc/42/32/32/572423232.db2.gz YAGKSQSNCASHML-HTQZYQBOSA-N 0 0 172.224 1.123 10 30 ADEERN C#CCC[C@H]([NH3+])c1coc(C)n1 307283404 572423326 /nfs/dbraw/zinc/42/33/26/572423326.db2.gz LWVQZCATRVIESX-QMMMGPOBSA-N 0 0 164.208 1.396 10 30 ADEERN CCOC(=O)[C@H](C)C[C@H](C)C=O 238798157 572423413 /nfs/dbraw/zinc/42/34/13/572423413.db2.gz XVMVUVZKRKUZQE-JGVFFNPUSA-N 0 0 172.224 1.411 10 30 ADEERN C=CC[C@@H]1CO[C@H]([C@H](O)CC)C1 308018424 572423908 /nfs/dbraw/zinc/42/39/08/572423908.db2.gz STQNLDIHJNQHFM-AEJSXWLSSA-N 0 0 170.252 1.739 10 30 ADEERN CCCCC[C@H](O)[C@@H](O)CCC=O 238238341 572423494 /nfs/dbraw/zinc/42/34/94/572423494.db2.gz MRICSBQKOXFKKY-UWVGGRQHSA-N 0 0 188.267 1.268 10 30 ADEERN C=CC[C@H](O)[C@@H](C)C(=O)OCC 238798333 572423519 /nfs/dbraw/zinc/42/35/19/572423519.db2.gz MOTKOHKPXZPEBA-SFYZADRCSA-N 0 0 172.224 1.123 10 30 ADEERN C=C[C@@H]1CC=C[C@@H]1[C@@H]1O[C@H]1CO 307230872 572423912 /nfs/dbraw/zinc/42/39/12/572423912.db2.gz DCFIEMBXQIPZEZ-KATARQTJSA-N 0 0 166.220 1.124 10 30 ADEERN C=C(C)C[C@H](C=O)C(=O)OCC 238798453 572423575 /nfs/dbraw/zinc/42/35/75/572423575.db2.gz BVPXIEVTIYCTDK-MRVPVSSYSA-N 0 0 170.208 1.331 10 30 ADEERN CN(C)NCc1cc(F)ccc1C#N 234238986 572423576 /nfs/dbraw/zinc/42/35/76/572423576.db2.gz JVJBGXLDPLFURS-UHFFFAOYSA-N 0 0 193.225 1.264 10 30 ADEERN CC#C[C@](C)(O)c1cncc(F)c1 307263004 572423581 /nfs/dbraw/zinc/42/35/81/572423581.db2.gz UMRYGUWDTGUKGW-JTQLQIEISA-N 0 0 179.194 1.452 10 30 ADEERN C=CC[C@]([NH3+])(C(=O)OC)[C@H](C)CC 238798464 572423607 /nfs/dbraw/zinc/42/36/07/572423607.db2.gz QAFQTGUFIAJBAA-PSASIEDQSA-N 0 0 185.267 1.479 10 30 ADEERN C#CCSc1nnc(C)n1C1CC1 307207813 572423642 /nfs/dbraw/zinc/42/36/42/572423642.db2.gz 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/nfs/dbraw/zinc/42/37/96/572423796.db2.gz CZYSCWFDNYXSBO-UHFFFAOYSA-N 0 0 180.232 1.277 10 30 ADEERN C=C1CCCN(C(=O)C2(C)CC2)C1 307201488 572423811 /nfs/dbraw/zinc/42/38/11/572423811.db2.gz CQTOUHUPMDSASD-UHFFFAOYSA-N 0 0 179.263 1.965 10 30 ADEERN C#CCCOc1ncc(Cl)cn1 307292417 572423831 /nfs/dbraw/zinc/42/38/31/572423831.db2.gz KYCGYNKWMMEZGO-UHFFFAOYSA-N 0 0 182.610 1.532 10 30 ADEERN C#CC(=O)N[C@@H](CC)c1nccs1 307207623 572423850 /nfs/dbraw/zinc/42/38/50/572423850.db2.gz NBSXQSHCGDVKRZ-ZETCQYMHSA-N 0 0 194.259 1.344 10 30 ADEERN CCOC(=O)[C@H](C)CCCCC=O 238798131 572424000 /nfs/dbraw/zinc/42/40/00/572424000.db2.gz AOLSKISOKNXYIV-SECBINFHSA-N 0 0 186.251 1.945 10 30 ADEERN CCC1(F)C=CC(=O)C=C1 196623661 572424030 /nfs/dbraw/zinc/42/40/30/572424030.db2.gz WGOWDNSBUGWZGB-UHFFFAOYSA-N 0 0 140.157 1.800 10 30 ADEERN CC#CCOC(=O)c1ccn(C)c1 307203320 572424035 /nfs/dbraw/zinc/42/40/35/572424035.db2.gz GVKXSWQQQNOALJ-UHFFFAOYSA-N 0 0 177.203 1.205 10 30 ADEERN CC#C[C@@H](O)[C@](C)(CC)OC 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183.251 1.732 10 30 ADEERN CC[C@@H](C=O)[C@@H](C)OCOC 238799591 572435904 /nfs/dbraw/zinc/43/59/04/572435904.db2.gz DOSHRXHYOLSVMO-SFYZADRCSA-N 0 0 160.213 1.221 10 30 ADEERN CC(C)(C#N)CN1CC(C)(C)OC1=O 687828205 572435981 /nfs/dbraw/zinc/43/59/81/572435981.db2.gz LHGOQDTWBVKNOT-UHFFFAOYSA-N 0 0 196.250 1.767 10 30 ADEERN CC1(CC=O)CCOCC1 687827984 572435986 /nfs/dbraw/zinc/43/59/86/572435986.db2.gz VMQDHALQCPVJEM-UHFFFAOYSA-N 0 0 142.198 1.392 10 30 ADEERN C=C(C)[C@@H]1CCC2(OCCO2)[C@H]1CO 307387716 572436014 /nfs/dbraw/zinc/43/60/14/572436014.db2.gz DWPDJOLIGDXDHS-UWVGGRQHSA-N 0 0 198.262 1.324 10 30 ADEERN C=CCCCN1C(=O)C(C)(C)C[C@H]1O 238239307 572436143 /nfs/dbraw/zinc/43/61/43/572436143.db2.gz NCANWDCGJBSODW-SECBINFHSA-N 0 0 197.278 1.530 10 30 ADEERN C[C@@H]1COC[C@@H](C)N1CC(C)(C)C#N 687828248 572436192 /nfs/dbraw/zinc/43/61/92/572436192.db2.gz WOWBDXHXNXQWRV-NXEZZACHSA-N 0 0 196.294 1.645 10 30 ADEERN C[C@H]1COC[C@H](C)N1CC(C)(C)C#N 687828249 572436222 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572437479 /nfs/dbraw/zinc/43/74/79/572437479.db2.gz RFFYBQBSVAPFAD-VIFPVBQESA-N 0 0 158.241 1.334 10 30 ADEERN CCCCC1=C(C)C[C@@H](C(N)=O)C1=O 238238928 572437483 /nfs/dbraw/zinc/43/74/83/572437483.db2.gz WGRZJBXLCDDWAR-SECBINFHSA-N 0 0 195.262 1.567 10 30 ADEERN C=C(/C=C/C)C[C@@H](O)C(=O)OC 238801957 572437841 /nfs/dbraw/zinc/43/78/41/572437841.db2.gz XPLADHAGSZATNT-WTSVBCDHSA-N 0 0 170.208 1.043 10 30 ADEERN CC#CCOC(=O)[C@@H]1CCC[C@H]1C 307335107 572437526 /nfs/dbraw/zinc/43/75/26/572437526.db2.gz GJONXVCXFMAECC-NXEZZACHSA-N 0 0 180.247 1.989 10 30 ADEERN CCCC(=O)O[C@@H](C)CC=O 238239029 572437528 /nfs/dbraw/zinc/43/75/28/572437528.db2.gz DLKYJSBXIPROOR-ZETCQYMHSA-N 0 0 158.197 1.307 10 30 ADEERN C#CCONC(=O)C=C1CCCC1 307386593 572437630 /nfs/dbraw/zinc/43/76/30/572437630.db2.gz BBZFCJZUXDTZAX-UHFFFAOYSA-N 0 0 179.219 1.168 10 30 ADEERN C/C=C\C(=O)C[C@H]1CCCOC1 689635331 572437641 /nfs/dbraw/zinc/43/76/41/572437641.db2.gz UAWZCYYCEXBMBV-FIFYQCSRSA-N 0 0 168.236 1.948 10 30 ADEERN 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CWQDHQBJVZMNAP-DWDIDPNMSA-N 0 0 196.246 1.887 10 30 ADEERN C=C[C@@H](O)c1coc(C)n1 307362730 572437833 /nfs/dbraw/zinc/43/78/33/572437833.db2.gz JDNUCNIBYIIJMD-SSDOTTSWSA-N 0 0 139.154 1.202 10 30 ADEERN N#CCc1cnc(Cc2ccccn2)o1 74236295 572438024 /nfs/dbraw/zinc/43/80/24/572438024.db2.gz YAZQPUNSBSYEIA-UHFFFAOYSA-N 0 0 199.213 1.726 10 30 ADEERN C[C@](C=O)(CC=O)c1ccccc1 238803580 572437980 /nfs/dbraw/zinc/43/79/80/572437980.db2.gz KKPDZYWHYHIMLT-LLVKDONJSA-N 0 0 176.215 1.732 10 30 ADEERN Cc1ncc(-n2ccc(CC#N)n2)cn1 74236278 572437987 /nfs/dbraw/zinc/43/79/87/572437987.db2.gz QCWVTHRKDUYGQY-UHFFFAOYSA-N 0 0 199.217 1.037 10 30 ADEERN C#C[C@@H](O)CCCC/C=C/C(=O)OC 238801923 572438245 /nfs/dbraw/zinc/43/82/45/572438245.db2.gz VWOSSISNHSYKTO-TTZKWOQHSA-N 0 0 196.246 1.270 10 30 ADEERN C#C[C@H]1CC=CC[C@H]([C@@H](O)CC)O1 307360197 572438305 /nfs/dbraw/zinc/43/83/05/572438305.db2.gz GEGMNCWVIDEWIW-GARJFASQSA-N 0 0 180.247 1.494 10 30 ADEERN Cc1nc(C)n(-c2cncnc2)c1C#N 74236263 572438341 /nfs/dbraw/zinc/43/83/41/572438341.db2.gz RPUKSGFKGRHYLP-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN CCn1c(C=O)nc2ccc(C#N)cc21 74236308 572438365 /nfs/dbraw/zinc/43/83/65/572438365.db2.gz ZNOXNWPONLJMHM-UHFFFAOYSA-N 0 0 199.213 1.740 10 30 ADEERN C#CC[C@@H](O)CCC/C=C/C(=O)OC 238801926 572438453 /nfs/dbraw/zinc/43/84/53/572438453.db2.gz IUHFCTPRLKYUSE-OLKPEBQYSA-N 0 0 196.246 1.270 10 30 ADEERN COC(=O)/C=C/CC[C@@H]1C[C@@H]1C=O 238801933 572438753 /nfs/dbraw/zinc/43/87/53/572438753.db2.gz QCCZGPUTGRHZIF-ZZDZINKYSA-N 0 0 182.219 1.331 10 30 ADEERN C=CC(C)(C)CN1CC(=O)CC1=O 307315182 572438617 /nfs/dbraw/zinc/43/86/17/572438617.db2.gz MDDRMTZHBFSNJE-UHFFFAOYSA-N 0 0 181.235 1.000 10 30 ADEERN C[C@@H](C=NO)N(C)C(=O)CC1(C)CC1 714433370 572440951 /nfs/dbraw/zinc/44/09/51/572440951.db2.gz DCVDSCOEMDITTP-QMMMGPOBSA-N 0 0 198.266 1.484 10 30 ADEERN C#CCc1ccnc(OC)c1 307331716 572438719 /nfs/dbraw/zinc/43/87/19/572438719.db2.gz POGOKBCBTWFZDT-UHFFFAOYSA-N 0 0 147.177 1.266 10 30 ADEERN C[NH2+][C@H](CO)c1cccc(CC#N)c1 238801713 572438734 /nfs/dbraw/zinc/43/87/34/572438734.db2.gz IVKLPQJMAJEDNZ-LLVKDONJSA-N 0 0 190.246 1.005 10 30 ADEERN C=CCN(C)c1ccc(C#N)c(N)c1 307330451 572438746 /nfs/dbraw/zinc/43/87/46/572438746.db2.gz NLXIPOVVDGXIBI-UHFFFAOYSA-N 0 0 187.246 1.763 10 30 ADEERN Cc1nccnc1-c1nc(CC#N)c[nH]1 74236214 572438760 /nfs/dbraw/zinc/43/87/60/572438760.db2.gz HLNPLTJJOOHSOL-UHFFFAOYSA-N 0 0 199.217 1.241 10 30 ADEERN C=C[C@@]12CCCC1=C[C@H](O)[C@H](O)C2 307315692 572439023 /nfs/dbraw/zinc/43/90/23/572439023.db2.gz IWUUAQVVUZYGNP-AXFHLTTASA-N 0 0 180.247 1.395 10 30 ADEERN C=C[C@](C)(C=O)[C@@H]1CCC[C@@H]1C=O 238803465 572439123 /nfs/dbraw/zinc/43/91/23/572439123.db2.gz HNHJEOFASZIMFM-GMTAPVOTSA-N 0 0 180.247 1.993 10 30 ADEERN COC(=O)/C=C/CC[C@@H]1C[C@H]1C=O 238801934 572439152 /nfs/dbraw/zinc/43/91/52/572439152.db2.gz QCCZGPUTGRHZIF-ZHBVTVBMSA-N 0 0 182.219 1.331 10 30 ADEERN C#CCCn1cnc(C2CC2)cc1=O 307363454 572439168 /nfs/dbraw/zinc/43/91/68/572439168.db2.gz JZPOSAADYDQQOW-UHFFFAOYSA-N 0 0 188.230 1.144 10 30 ADEERN COC(=O)/C=C(/C)C#CCCCCO 238801684 572439241 /nfs/dbraw/zinc/43/92/41/572439241.db2.gz GPMCJHBDWCURIC-KTKRTIGZSA-N 0 0 196.246 1.272 10 30 ADEERN Cc1ncncc1-c1cc(CC#N)[nH]n1 74236244 572439307 /nfs/dbraw/zinc/43/93/07/572439307.db2.gz BULGKFPOUULXRH-UHFFFAOYSA-N 0 0 199.217 1.241 10 30 ADEERN C=C1CCCN(C(=O)[C@H]2C[C@@H]2C)C1 307370180 572439335 /nfs/dbraw/zinc/43/93/35/572439335.db2.gz ORKPLTVJCHVQQV-UWVGGRQHSA-N 0 0 179.263 1.821 10 30 ADEERN Cc1cnc(-c2nc(CC#N)c[nH]2)cn1 74236213 572439368 /nfs/dbraw/zinc/43/93/68/572439368.db2.gz LEKUBQVEDLDAQG-UHFFFAOYSA-N 0 0 199.217 1.241 10 30 ADEERN Cc1nc(-c2cc(C#N)cnc2C)n[nH]1 74236280 572439408 /nfs/dbraw/zinc/43/94/08/572439408.db2.gz UPQABRCVUNFKBT-UHFFFAOYSA-N 0 0 199.217 1.355 10 30 ADEERN C=CC/C(=C\C(=O)OC)CCCO 238801769 572439441 /nfs/dbraw/zinc/43/94/41/572439441.db2.gz ZBGQSIPWBOCOTP-CMDGGOBGSA-N 0 0 184.235 1.434 10 30 ADEERN N#CCC(=O)c1c[nH]c2c(N)cccc12 74236329 572439446 /nfs/dbraw/zinc/43/94/46/572439446.db2.gz GDVORXAVXMQRDG-UHFFFAOYSA-N 0 0 199.213 1.846 10 30 ADEERN C=CC[C@H]1CCC(=CC(=O)OC)N1 238801834 572439482 /nfs/dbraw/zinc/43/94/82/572439482.db2.gz DQPOVYJTISYILX-FZGDARCMSA-N 0 0 181.235 1.371 10 30 ADEERN CCCC(=O)O[C@H](C)CC=O 238239619 572439597 /nfs/dbraw/zinc/43/95/97/572439597.db2.gz DLKYJSBXIPROOR-SSDOTTSWSA-N 0 0 158.197 1.307 10 30 ADEERN C=C[C@@H](CCC=O)O/C=C/C(=O)OC 238802023 572439612 /nfs/dbraw/zinc/43/96/12/572439612.db2.gz YIKSIDZLHQLYMG-ORZBULNSSA-N 0 0 198.218 1.223 10 30 ADEERN N#CCc1c[nH]c(-c2ccc(O)cc2)n1 74236317 572439669 /nfs/dbraw/zinc/43/96/69/572439669.db2.gz XVHLOXHSLYXWJL-UHFFFAOYSA-N 0 0 199.213 1.848 10 30 ADEERN COC(=O)/C=C/CC[C@H](C)C=O 238801936 572439685 /nfs/dbraw/zinc/43/96/85/572439685.db2.gz KEMDUEMPKQLHHQ-JQTRYQTASA-N 0 0 170.208 1.331 10 30 ADEERN C=C[C@](C)(C=O)CO[C@H]1CCCCO1 238803838 572439770 /nfs/dbraw/zinc/43/97/70/572439770.db2.gz CZFUQXZAUJLTRX-WDEREUQCSA-N 0 0 198.262 1.921 10 30 ADEERN C[C@@H]1CC[C@H](CCC=O)[C@@H]1C=O 238804128 572439803 /nfs/dbraw/zinc/43/98/03/572439803.db2.gz GFLSJKDFINACQZ-KXUCPTDWSA-N 0 0 168.236 1.827 10 30 ADEERN O=C(C#Cc1ccccc1)c1nc[nH]n1 307344024 572439831 /nfs/dbraw/zinc/43/98/31/572439831.db2.gz YHKIFDYUMROTOR-UHFFFAOYSA-N 0 0 197.197 1.039 10 30 ADEERN C=C[C@@H]1[C@@H](OC)C[C@H](C=C)[C@H]1O 307309875 572439884 /nfs/dbraw/zinc/43/98/84/572439884.db2.gz DUVHKJDNAHNJBV-QCLAVDOMSA-N 0 0 168.236 1.370 10 30 ADEERN C=C[C@](C)(C=O)CO[C@@H]1CCCCO1 238803837 572439892 /nfs/dbraw/zinc/43/98/92/572439892.db2.gz CZFUQXZAUJLTRX-GHMZBOCLSA-N 0 0 198.262 1.921 10 30 ADEERN CC[C@H](C#N)NCCC1CC1 83894504 572439955 /nfs/dbraw/zinc/43/99/55/572439955.db2.gz PEGFNWCLUGGRJX-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN C#C[C@](C)(CC)OC(=O)NCCC 238239753 572439991 /nfs/dbraw/zinc/43/99/91/572439991.db2.gz UYLXYVPPIPPEJY-SNVBAGLBSA-N 0 0 183.251 1.925 10 30 ADEERN CC#C[C@]1(O)CC[C@@H](C)C1 307306333 572440160 /nfs/dbraw/zinc/44/01/60/572440160.db2.gz JVLIQEXNPIJIBZ-BDAKNGLRSA-N 0 0 138.210 1.561 10 30 ADEERN COC(=O)/C=C/C(C)=C/[C@H](C)CC=O 238801901 572440252 /nfs/dbraw/zinc/44/02/52/572440252.db2.gz CWQDHQBJVZMNAP-DBTLQOGDSA-N 0 0 196.246 1.887 10 30 ADEERN C#CC[C@H](O)CCC/C=C/C(=O)OC 238801925 572440259 /nfs/dbraw/zinc/44/02/59/572440259.db2.gz IUHFCTPRLKYUSE-ZKXNXJMVSA-N 0 0 196.246 1.270 10 30 ADEERN Cc1ncc(-c2cc(CC#N)[nH]n2)cn1 74236247 572440322 /nfs/dbraw/zinc/44/03/22/572440322.db2.gz IKLUEQFZIFLMTJ-UHFFFAOYSA-N 0 0 199.217 1.241 10 30 ADEERN C=C(C)C[C@@H](NC)C(F)F 234443035 572440352 /nfs/dbraw/zinc/44/03/52/572440352.db2.gz GNTNSVJUJLWQQE-ZCFIWIBFSA-N 0 0 149.184 1.806 10 30 ADEERN C#CCOCc1ccnc(Cl)n1 307366884 572440432 /nfs/dbraw/zinc/44/04/32/572440432.db2.gz NRGYNLWUDDYXTE-UHFFFAOYSA-N 0 0 182.610 1.280 10 30 ADEERN C=C1C[C@H]2CC[C@@](C(=O)OC)(C1)C2=O 76636012 572440487 /nfs/dbraw/zinc/44/04/87/572440487.db2.gz CVPNRZRDOJIWED-LDYMZIIASA-N 0 0 194.230 1.475 10 30 ADEERN C=C(CCC=C(C)C)[C@@H](O)C(=O)OC 238801946 572440491 /nfs/dbraw/zinc/44/04/91/572440491.db2.gz WKJNUKUMRVNIIU-SNVBAGLBSA-N 0 0 198.262 1.823 10 30 ADEERN CC[C@@H](C#N)NCCC1CC1 83894503 572440524 /nfs/dbraw/zinc/44/05/24/572440524.db2.gz PEGFNWCLUGGRJX-VIFPVBQESA-N 0 0 152.241 1.678 10 30 ADEERN C=C(C)[C@H](O)c1nccn1CC 307312541 572440635 /nfs/dbraw/zinc/44/06/35/572440635.db2.gz JSKLJAJMBFLCHE-QMMMGPOBSA-N 0 0 166.224 1.513 10 30 ADEERN CCCC(=O)O[C@H](C)C#C[C@H](C)O 238239582 572440671 /nfs/dbraw/zinc/44/06/71/572440671.db2.gz BRVNYXPXJGSSQU-DTWKUNHWSA-N 0 0 184.235 1.102 10 30 ADEERN C=CCNc1n[nH]c(C)c1C(=O)OC 238802533 572440677 /nfs/dbraw/zinc/44/06/77/572440677.db2.gz CQAGVLUEQDKTPM-UHFFFAOYSA-N 0 0 195.222 1.103 10 30 ADEERN C#C[C@@H](O)c1cc(C)ccn1 307332627 572440715 /nfs/dbraw/zinc/44/07/15/572440715.db2.gz AJLPCQFJWRFEIW-SECBINFHSA-N 0 0 147.177 1.057 10 30 ADEERN C#CC[C@]1(C(=O)OC)CCC=CO1 307386175 572440762 /nfs/dbraw/zinc/44/07/62/572440762.db2.gz JSNWOONLZUYMLN-SNVBAGLBSA-N 0 0 180.203 1.246 10 30 ADEERN C=C[C@](C)(C=O)[C@H]1CCC[C@@H]1C=O 238803468 572440776 /nfs/dbraw/zinc/44/07/76/572440776.db2.gz HNHJEOFASZIMFM-OUAUKWLOSA-N 0 0 180.247 1.993 10 30 ADEERN C#C[C@@H](C)N[S@@](=O)C1CCCCC1 307316441 572440803 /nfs/dbraw/zinc/44/08/03/572440803.db2.gz AYXXSRYSJXZFKZ-RNCFNFMXSA-N 0 0 199.319 1.594 10 30 ADEERN C#C[C@@](C)(CC)OC(=O)NCCC 238239805 572440808 /nfs/dbraw/zinc/44/08/08/572440808.db2.gz UYLXYVPPIPPEJY-JTQLQIEISA-N 0 0 183.251 1.925 10 30 ADEERN C#C[C@@](C)(O)[C@@H]1CC1(C)C 307343241 572440843 /nfs/dbraw/zinc/44/08/43/572440843.db2.gz LJOLJNATVUANJJ-VXNVDRBHSA-N 0 0 138.210 1.417 10 30 ADEERN C=CC[N@H+](CCC)CCC(C)=O 238240036 572440882 /nfs/dbraw/zinc/44/08/82/572440882.db2.gz DECNQCIZADDNCY-UHFFFAOYSA-N 0 0 169.268 1.864 10 30 ADEERN C#CCN[C@@]1(C#N)CCCC[C@H]1OC 234737409 572441201 /nfs/dbraw/zinc/44/12/01/572441201.db2.gz PQFYERFGBWBAQX-GHMZBOCLSA-N 0 0 192.262 1.061 10 30 ADEERN C#CCN(C)C(=O)[C@@H]1CC[C@@H](F)C1 307328027 572440965 /nfs/dbraw/zinc/44/09/65/572440965.db2.gz PIPDCXMJFQDSAE-RKDXNWHRSA-N 0 0 183.226 1.216 10 30 ADEERN C#CCNc1ccc2c(c1)C[C@@H](O)C2 307360445 572440985 /nfs/dbraw/zinc/44/09/85/572440985.db2.gz GAKDLGJFYNLRNX-LBPRGKRZSA-N 0 0 187.242 1.191 10 30 ADEERN C=CC[C@@H]1CCC(=CC(=O)OC)N1 238801829 572440993 /nfs/dbraw/zinc/44/09/93/572440993.db2.gz DQPOVYJTISYILX-XZZQCUQZSA-N 0 0 181.235 1.371 10 30 ADEERN Cc1cc(F)c(C#CCO)c(F)c1 307360794 572441063 /nfs/dbraw/zinc/44/10/63/572441063.db2.gz GSCDSYHQDZVBEY-UHFFFAOYSA-N 0 0 182.169 1.617 10 30 ADEERN C#C[C@H](O)CCCC/C=C/C(=O)OC 238801922 572441105 /nfs/dbraw/zinc/44/11/05/572441105.db2.gz VWOSSISNHSYKTO-PCYYEKQGSA-N 0 0 196.246 1.270 10 30 ADEERN Cc1ccnc(-c2nc(CC#N)c[nH]2)c1 74238163 572441144 /nfs/dbraw/zinc/44/11/44/572441144.db2.gz RCFYGOOAYYWHLI-UHFFFAOYSA-N 0 0 198.229 1.846 10 30 ADEERN CCCNC(=O)ONC(C)(C)C 238239678 572441328 /nfs/dbraw/zinc/44/13/28/572441328.db2.gz RRVNPNAIMCOSQJ-UHFFFAOYSA-N 0 0 174.244 1.426 10 30 ADEERN C=CCCCC[C@@H]1O[C@H](O)C=CC1=O 207147631 572441373 /nfs/dbraw/zinc/44/13/73/572441373.db2.gz HZMIUXICSXETNU-QWRGUYRKSA-N 0 0 196.246 1.575 10 30 ADEERN C=C[C@H]1CC=C(C)C[C@@H]1C(=O)CO 307319112 572441442 /nfs/dbraw/zinc/44/14/42/572441442.db2.gz RVRVWIYDSCLKIO-UWVGGRQHSA-N 0 0 180.247 1.706 10 30 ADEERN N#Cc1cnc2cncn2c1C1CCC1 74238225 572441516 /nfs/dbraw/zinc/44/15/16/572441516.db2.gz CFVHOLGWMXJTNI-UHFFFAOYSA-N 0 0 198.229 1.868 10 30 ADEERN C=CC[C@H](O)c1ccns1 307375007 572441611 /nfs/dbraw/zinc/44/16/11/572441611.db2.gz UGNTWIIEYFGWLC-LURJTMIESA-N 0 0 155.222 1.753 10 30 ADEERN N#CCc1nc(Cc2ccccn2)c[nH]1 74238153 572441631 /nfs/dbraw/zinc/44/16/31/572441631.db2.gz YWRAFWSAFLIDDN-UHFFFAOYSA-N 0 0 198.229 1.462 10 30 ADEERN COCC#CCN(C)c1nccs1 307315926 572441668 /nfs/dbraw/zinc/44/16/68/572441668.db2.gz MWJJINNTSDEMGS-UHFFFAOYSA-N 0 0 196.275 1.229 10 30 ADEERN Cc1ccnc(-c2cc(CC#N)[nH]n2)c1 74238195 572442006 /nfs/dbraw/zinc/44/20/06/572442006.db2.gz PZGMGXMXWSQCKV-UHFFFAOYSA-N 0 0 198.229 1.846 10 30 ADEERN Cc1csc(C[C@@](C)(O)CC=O)n1 87394581 572441842 /nfs/dbraw/zinc/44/18/42/572441842.db2.gz LQTXELXCPCQVIA-VIFPVBQESA-N 0 0 199.275 1.334 10 30 ADEERN C=C(C)C[C@H](NC)C(F)F 234442523 572441877 /nfs/dbraw/zinc/44/18/77/572441877.db2.gz GNTNSVJUJLWQQE-LURJTMIESA-N 0 0 149.184 1.806 10 30 ADEERN C#CCON[C@@H]1CCC[C@H](C)[C@@H]1C 307364222 572442012 /nfs/dbraw/zinc/44/20/12/572442012.db2.gz KQIBCAOYUWZJDJ-GARJFASQSA-N 0 0 181.279 1.966 10 30 ADEERN C=C[C@H](O)c1c(Cl)cnn1C 307392560 572441895 /nfs/dbraw/zinc/44/18/95/572441895.db2.gz YXWVYUDJMFQMKN-LURJTMIESA-N 0 0 172.615 1.293 10 30 ADEERN C#CC(C)(C)Nc1cc(C#N)cnn1 307327426 572441902 /nfs/dbraw/zinc/44/19/02/572441902.db2.gz OVLLXFUWHVFJII-UHFFFAOYSA-N 0 0 186.218 1.172 10 30 ADEERN C#CCCC(=O)N1C[C@H](C)[C@@H](C)C1 307313963 572441911 /nfs/dbraw/zinc/44/19/11/572441911.db2.gz HQWPIGUDRQQIEW-UWVGGRQHSA-N 0 0 179.263 1.514 10 30 ADEERN Cc1nc(CS)cs1 31890180 572441916 /nfs/dbraw/zinc/44/19/16/572441916.db2.gz LZWQEWCTTOVTFZ-UHFFFAOYSA-N 0 0 145.252 1.881 10 30 ADEERN C=CC[C@H]1C[C@@H](C)O[C@H](OC)[C@@H]1O 307397463 572441935 /nfs/dbraw/zinc/44/19/35/572441935.db2.gz RBIYPQMOFZQXPY-RGOKHQFPSA-N 0 0 186.251 1.321 10 30 ADEERN C=CC[C@@H](O)C(=O)N(CCC)CCC 238240858 572442072 /nfs/dbraw/zinc/44/20/72/572442072.db2.gz SVQQUQLNHKMQRO-SNVBAGLBSA-N 0 0 199.294 1.572 10 30 ADEERN Cc1cncn1-c1ccc(N)c(C#N)c1 117221188 572442170 /nfs/dbraw/zinc/44/21/70/572442170.db2.gz OGYJQQGHDGSNKO-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN N#CCc1c[nH]c(Cc2cccnc2)n1 74238156 572442217 /nfs/dbraw/zinc/44/22/17/572442217.db2.gz VSSCACVAAQMOTK-UHFFFAOYSA-N 0 0 198.229 1.462 10 30 ADEERN C=C[C@@H]1CCC[C@@H](O)[C@H]1C 307320701 572442198 /nfs/dbraw/zinc/44/21/98/572442198.db2.gz PFLUGTFRFYVVOK-DJLDLDEBSA-N 0 0 140.226 1.970 10 30 ADEERN CC#CCOC(=O)[C@H]1CCC[C@H]1C 307335111 572442204 /nfs/dbraw/zinc/44/22/04/572442204.db2.gz GJONXVCXFMAECC-ZJUUUORDSA-N 0 0 180.247 1.989 10 30 ADEERN CC(C)OCC1(C/C(N)=N/O)CC1 83856283 572442369 /nfs/dbraw/zinc/44/23/69/572442369.db2.gz CGZGKNPPIISFDB-UHFFFAOYSA-N 0 0 186.255 1.328 10 30 ADEERN N#CCC1(C[NH2+]CCCC(=O)[O-])CC1 83854736 572442540 /nfs/dbraw/zinc/44/25/40/572442540.db2.gz YWNQWXMATGCSRA-UHFFFAOYSA-N 0 0 196.250 1.135 10 30 ADEERN C=C[C@H](O)[C@@H]1C(=O)CCC[C@H]1C 307343070 572442821 /nfs/dbraw/zinc/44/28/21/572442821.db2.gz IGISAIUYWNXIGC-KHQFGBGNSA-N 0 0 168.236 1.539 10 30 ADEERN CO[C@@H](C)C[C@]1(C#N)CCCOC1 234737431 572442642 /nfs/dbraw/zinc/44/26/42/572442642.db2.gz KCTJTHZRUOJULU-UWVGGRQHSA-N 0 0 183.251 1.732 10 30 ADEERN N#CCC1(Cn2ccnc2C=O)CC1 83855008 572442655 /nfs/dbraw/zinc/44/26/55/572442655.db2.gz BCYRTEFGUZQFHI-UHFFFAOYSA-N 0 0 189.218 1.389 10 30 ADEERN C[C@H](CO)CNN=CC(C)(C)C 308026731 572442685 /nfs/dbraw/zinc/44/26/85/572442685.db2.gz HKEZWHVWVKYIIF-QMMMGPOBSA-N 0 0 172.272 1.236 10 30 ADEERN C=C1[C@H]2CC[C@H](C2)[C@H]1CO 307310483 572442690 /nfs/dbraw/zinc/44/26/90/572442690.db2.gz BKOHMYPYINVYTL-YIZRAAEISA-N 0 0 138.210 1.581 10 30 ADEERN C[C@H](C=NO)N(C)C(=O)C1(C)CC1 714441127 572442695 /nfs/dbraw/zinc/44/26/95/572442695.db2.gz DQLXLBFMQYRTHC-SSDOTTSWSA-N 0 0 184.239 1.093 10 30 ADEERN C#CCCNc1cc(C)nc(CC)n1 307306918 572442701 /nfs/dbraw/zinc/44/27/01/572442701.db2.gz KWTVWMSLMMLYNG-UHFFFAOYSA-N 0 0 189.262 1.783 10 30 ADEERN Cc1ncn2c(C3CC3)c(C#N)cnc12 74238226 572442840 /nfs/dbraw/zinc/44/28/40/572442840.db2.gz BZJBRXHSSSCLCQ-UHFFFAOYSA-N 0 0 198.229 1.787 10 30 ADEERN CCCC(=O)[C@@H](CC)[C@H](O)CS 238241240 572442923 /nfs/dbraw/zinc/44/29/23/572442923.db2.gz VLPJATISULJBNG-VXNVDRBHSA-N 0 0 190.308 1.673 10 30 ADEERN C=CCN(C)c1ncc(N)cc1Cl 307323731 572442968 /nfs/dbraw/zinc/44/29/68/572442968.db2.gz HDNJMQMDXKBOIH-UHFFFAOYSA-N 0 0 197.669 1.939 10 30 ADEERN C#CCCCN1CCCCN1 307369555 572442974 /nfs/dbraw/zinc/44/29/74/572442974.db2.gz ORPPUROEJXKBLR-UHFFFAOYSA-N 0 0 152.241 1.000 10 30 ADEERN Cc1ccc(-c2cc(CC#N)[nH]n2)cn1 74238196 572442978 /nfs/dbraw/zinc/44/29/78/572442978.db2.gz PCKLNHKUFBBNEC-UHFFFAOYSA-N 0 0 198.229 1.846 10 30 ADEERN C=C[C@]1(O)C=C(CCCC)C1=O 238241239 572443023 /nfs/dbraw/zinc/44/30/23/572443023.db2.gz IAYCNUBKNDMFTF-JTQLQIEISA-N 0 0 166.220 1.603 10 30 ADEERN C=C(C)[C@@H]1C[C@H](O)[C@H](C)[C@H](O)C1(C)C 307316990 572443033 /nfs/dbraw/zinc/44/30/33/572443033.db2.gz JZVAMFHIIHEZKN-NAKRPEOUSA-N 0 0 198.306 1.967 10 30 ADEERN Cc1ncn(Cc2cccnc2)c1C#N 74238204 572443071 /nfs/dbraw/zinc/44/30/71/572443071.db2.gz ADEVUZRZBXDNEI-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN COC(=O)[C@H](CC=O)C1CCCCC1 74237980 572443093 /nfs/dbraw/zinc/44/30/93/572443093.db2.gz JTEQDEYQVLLUBL-SNVBAGLBSA-N 0 0 198.262 1.945 10 30 ADEERN CC1(C)C[C@@H]1CC[C@](C)(O)C=O 238240222 572443108 /nfs/dbraw/zinc/44/31/08/572443108.db2.gz IPXLGHTYLMOXTF-WPRPVWTQSA-N 0 0 170.252 1.763 10 30 ADEERN N#CCN(CC#N)CC1(CC#N)CC1 83862249 572443182 /nfs/dbraw/zinc/44/31/82/572443182.db2.gz GQZXDDAUXLAMIR-UHFFFAOYSA-N 0 0 188.234 1.029 10 30 ADEERN C[C@H](C=NO)N(C)C(=O)[C@@H]1CC1(C)C 714441216 572443208 /nfs/dbraw/zinc/44/32/08/572443208.db2.gz FTYWZDIVTYVMOQ-SFYZADRCSA-N 0 0 198.266 1.339 10 30 ADEERN N#CCc1c[nH]c(Cc2ccccn2)n1 74238161 572443221 /nfs/dbraw/zinc/44/32/21/572443221.db2.gz MVGKOAQVKBLORY-UHFFFAOYSA-N 0 0 198.229 1.462 10 30 ADEERN C=C[C@@H](C)[C@]1(C)C[C@@H]1O 307366746 572443222 /nfs/dbraw/zinc/44/32/22/572443222.db2.gz LHZUCVZBWIAYNV-CSMHCCOUSA-N 0 0 126.199 1.579 10 30 ADEERN CCC[C@@H](C#N)C(=O)NCCC1CC1 83894809 572443328 /nfs/dbraw/zinc/44/33/28/572443328.db2.gz ZJEVECTXUGISTP-JTQLQIEISA-N 0 0 194.278 1.843 10 30 ADEERN C#CCC[C@H](O)c1c(Cl)cnn1C 307325136 572443347 /nfs/dbraw/zinc/44/33/47/572443347.db2.gz ICZKCIBYZFQYCD-QMMMGPOBSA-N 0 0 198.653 1.520 10 30 ADEERN Cc1ncn(Cc2ccccn2)c1C#N 74238202 572443376 /nfs/dbraw/zinc/44/33/76/572443376.db2.gz SPJLDVCXWVGRJR-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN Cc1csc(C[C@](C)(O)CC=O)n1 87394580 572443583 /nfs/dbraw/zinc/44/35/83/572443583.db2.gz LQTXELXCPCQVIA-SECBINFHSA-N 0 0 199.275 1.334 10 30 ADEERN C#CCN(C)C(=O)[C@H]1CC[C@H](F)C1 307328024 572443429 /nfs/dbraw/zinc/44/34/29/572443429.db2.gz PIPDCXMJFQDSAE-IUCAKERBSA-N 0 0 183.226 1.216 10 30 ADEERN N#CCC1(Cn2ccnc2CO)CC1 83855021 572443460 /nfs/dbraw/zinc/44/34/60/572443460.db2.gz GTFPCXYBDFISAD-UHFFFAOYSA-N 0 0 191.234 1.069 10 30 ADEERN C=CCNC(=O)[C@H](CC)C(=O)CCC 238240855 572443492 /nfs/dbraw/zinc/44/34/92/572443492.db2.gz ADEKUDFUGLIAJR-SECBINFHSA-N 0 0 197.278 1.684 10 30 ADEERN CCC[C@H](C#N)C(=O)NCCC1CC1 83894810 572443514 /nfs/dbraw/zinc/44/35/14/572443514.db2.gz ZJEVECTXUGISTP-SNVBAGLBSA-N 0 0 194.278 1.843 10 30 ADEERN N/C(CC1(COC2CCC2)CC1)=N\O 83856405 572443536 /nfs/dbraw/zinc/44/35/36/572443536.db2.gz AUFBHIVALPRIQW-UHFFFAOYSA-N 0 0 198.266 1.472 10 30 ADEERN C=C(CC)CN1CCCCN1 307351305 572443543 /nfs/dbraw/zinc/44/35/43/572443543.db2.gz UGIAPQNSCQZYRK-UHFFFAOYSA-N 0 0 154.257 1.553 10 30 ADEERN C=C[C@](C)(O)CCCOC 307330519 572443575 /nfs/dbraw/zinc/44/35/75/572443575.db2.gz NQMZKHFOCOTELA-QMMMGPOBSA-N 0 0 144.214 1.350 10 30 ADEERN CCCOCC1(C/C(N)=N/O)CC1 83856358 572443704 /nfs/dbraw/zinc/44/37/04/572443704.db2.gz HSORHKKAUHHHPX-UHFFFAOYSA-N 0 0 186.255 1.330 10 30 ADEERN C[C@@H](C=NO)N(C)C(=O)C1(C)CC1 714441128 572443710 /nfs/dbraw/zinc/44/37/10/572443710.db2.gz DQLXLBFMQYRTHC-ZETCQYMHSA-N 0 0 184.239 1.093 10 30 ADEERN N#CCc1nc(Cc2cccnc2)c[nH]1 74238155 572443830 /nfs/dbraw/zinc/44/38/30/572443830.db2.gz CCHYKVSLMONONI-UHFFFAOYSA-N 0 0 198.229 1.462 10 30 ADEERN CCCC(=O)[C@@H](CC)CC=O 238240953 572443842 /nfs/dbraw/zinc/44/38/42/572443842.db2.gz QMVKUIFYPSYJSH-QMMMGPOBSA-N 0 0 156.225 1.971 10 30 ADEERN C#CCONc1ccc(C#N)cc1C 307324765 572443865 /nfs/dbraw/zinc/44/38/65/572443865.db2.gz KLUODEUVNRDXJS-UHFFFAOYSA-N 0 0 186.214 1.843 10 30 ADEERN C=CCN(C)c1nc(Cl)ccc1N 307391313 572443946 /nfs/dbraw/zinc/44/39/46/572443946.db2.gz VWUNHAHLLUBTDL-UHFFFAOYSA-N 0 0 197.669 1.939 10 30 ADEERN CCCCC[C@H]1CCC(=O)N1CC=O 238241089 572444044 /nfs/dbraw/zinc/44/40/44/572444044.db2.gz XJKDEZRITZFSTM-JTQLQIEISA-N 0 0 197.278 1.757 10 30 ADEERN COC(=O)[C@@H](CC=O)C1CCCCC1 74237978 572444080 /nfs/dbraw/zinc/44/40/80/572444080.db2.gz JTEQDEYQVLLUBL-JTQLQIEISA-N 0 0 198.262 1.945 10 30 ADEERN C#C[C@H](NCC)c1cc(C)n(C)n1 300963551 572444165 /nfs/dbraw/zinc/44/41/65/572444165.db2.gz VVLVCQAOHNIMFP-VIFPVBQESA-N 0 0 177.251 1.012 10 30 ADEERN C#CC[C@@](C)(O)[C@@H]1CC1(C)C 307395077 572444173 /nfs/dbraw/zinc/44/41/73/572444173.db2.gz OLJZKDZNPAACRY-PSASIEDQSA-N 0 0 152.237 1.807 10 30 ADEERN C=C[C@@H](C)ONCCCF 307362523 572444191 /nfs/dbraw/zinc/44/41/91/572444191.db2.gz IRPZUSWXFBUXJL-SSDOTTSWSA-N 0 0 147.193 1.442 10 30 ADEERN C[C@@H](C#N)NCC(C1CC1)C1CC1 83894940 572444232 /nfs/dbraw/zinc/44/42/32/572444232.db2.gz ZYTDQWADHZAHBI-QMMMGPOBSA-N 0 0 178.279 1.924 10 30 ADEERN CC[N@H+](CC(=O)[O-])CC1(CC#N)CC1 83854774 572444240 /nfs/dbraw/zinc/44/42/40/572444240.db2.gz IEUYOECKCDBXGL-UHFFFAOYSA-N 0 0 196.250 1.087 10 30 ADEERN C#CCNC(=O)[C@@H]1C[C@@]1(C)CC 307323125 572444307 /nfs/dbraw/zinc/44/43/07/572444307.db2.gz AHJWHRNMSJANHO-WCBMZHEXSA-N 0 0 165.236 1.172 10 30 ADEERN C[C@H](C#N)NCC(C1CC1)C1CC1 83894941 572444326 /nfs/dbraw/zinc/44/43/26/572444326.db2.gz ZYTDQWADHZAHBI-MRVPVSSYSA-N 0 0 178.279 1.924 10 30 ADEERN C=C[C@@H](O)c1c(Cl)cnn1C 307392561 572444330 /nfs/dbraw/zinc/44/43/30/572444330.db2.gz YXWVYUDJMFQMKN-ZCFIWIBFSA-N 0 0 172.615 1.293 10 30 ADEERN C#CC(=O)N1CCC[C@H](C)[C@H]1C 307314482 572444387 /nfs/dbraw/zinc/44/43/87/572444387.db2.gz HYBLLZKLPKTVFU-DTWKUNHWSA-N 0 0 165.236 1.267 10 30 ADEERN COC(=O)[C@@H](CC=O)CC(F)(F)F 74238627 572444405 /nfs/dbraw/zinc/44/44/05/572444405.db2.gz ULKOEPIPXPFIDX-YFKPBYRVSA-N 0 0 198.140 1.317 10 30 ADEERN CC#CCOC(=O)C1CCC1 307338121 572444423 /nfs/dbraw/zinc/44/44/23/572444423.db2.gz GXORDRHHUXYYSO-UHFFFAOYSA-N 0 0 152.193 1.353 10 30 ADEERN C=C(C)[C@@H]1C[C@@H](C)[C@](C)(O)[C@H](O)C1 307353491 572444451 /nfs/dbraw/zinc/44/44/51/572444451.db2.gz CPPQCIWNNIOUQS-DBIOUOCHSA-N 0 0 184.279 1.721 10 30 ADEERN CC(C)(C#N)CN1CC(C(F)F)C1 687828442 572444477 /nfs/dbraw/zinc/44/44/77/572444477.db2.gz HNTSOAOMGYYGBR-UHFFFAOYSA-N 0 0 188.221 1.733 10 30 ADEERN C=C[C@H]1C[C@@H]2C[C@H]1C[C@@H]2O 307399317 572444497 /nfs/dbraw/zinc/44/44/97/572444497.db2.gz WDLFHMHNTPYPQF-MAUMQABQSA-N 0 0 138.210 1.579 10 30 ADEERN CC1(C)C[C@@H]1CC[C@@](C)(O)C=O 238240173 572444525 /nfs/dbraw/zinc/44/45/25/572444525.db2.gz IPXLGHTYLMOXTF-WCBMZHEXSA-N 0 0 170.252 1.763 10 30 ADEERN C=C[C@H](O)c1coc(C)n1 307362731 572444567 /nfs/dbraw/zinc/44/45/67/572444567.db2.gz JDNUCNIBYIIJMD-ZETCQYMHSA-N 0 0 139.154 1.202 10 30 ADEERN CCCCCCC[C@](C)(O)C(N)=O 88359221 572444580 /nfs/dbraw/zinc/44/45/80/572444580.db2.gz JWZKOWSHFLEOSF-JTQLQIEISA-N 0 0 187.283 1.583 10 30 ADEERN N#CCC1(CSCCO)CC1 83854862 572444613 /nfs/dbraw/zinc/44/46/13/572444613.db2.gz XFRKUSMIAQCGMW-UHFFFAOYSA-N 0 0 171.265 1.406 10 30 ADEERN CC#C[C@@]1(O)CC[C@H]1C 307326998 572444618 /nfs/dbraw/zinc/44/46/18/572444618.db2.gz UPQAEUMYIPOSDN-HTQZYQBOSA-N 0 0 124.183 1.171 10 30 ADEERN C[C@@H](C=NO)N(C)C(=O)[C@H]1CC1(C)C 714441215 572444707 /nfs/dbraw/zinc/44/47/07/572444707.db2.gz FTYWZDIVTYVMOQ-JGVFFNPUSA-N 0 0 198.266 1.339 10 30 ADEERN C[C@@H](C=NO)N(C)C(=O)[C@@H]1CC1(C)C 714441217 572444843 /nfs/dbraw/zinc/44/48/43/572444843.db2.gz FTYWZDIVTYVMOQ-YUMQZZPRSA-N 0 0 198.266 1.339 10 30 ADEERN CC#C[C@]1(O)CC[C@H]1C 307327008 572444934 /nfs/dbraw/zinc/44/49/34/572444934.db2.gz UPQAEUMYIPOSDN-SFYZADRCSA-N 0 0 124.183 1.171 10 30 ADEERN CC(C)[C@H](C#N)C(=O)NCCC1CC1 83894820 572444940 /nfs/dbraw/zinc/44/49/40/572444940.db2.gz JGWCSLFBUSXLSP-JTQLQIEISA-N 0 0 194.278 1.698 10 30 ADEERN N/C(CC1(COCC2CC2)CC1)=N\O 83856344 572444944 /nfs/dbraw/zinc/44/49/44/572444944.db2.gz VHXVAEDKWHDCER-UHFFFAOYSA-N 0 0 198.266 1.330 10 30 ADEERN CC(C)(C#N)CN1C(=O)[C@H]2CCC[C@@H]21 687828450 572444949 /nfs/dbraw/zinc/44/49/49/572444949.db2.gz WIPPXUMEGHYWPB-IUCAKERBSA-N 0 0 192.262 1.547 10 30 ADEERN Cc1cc(-c2ncc(C#N)cc2C)n[nH]1 74238234 572444993 /nfs/dbraw/zinc/44/49/93/572444993.db2.gz RPCCTFMDZAXPHS-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN C[C@@H]1CC(=O)N(CC(C)(C)C#N)[C@@H]1C 687828467 572445027 /nfs/dbraw/zinc/44/50/27/572445027.db2.gz RAUWDOFNHGZFPQ-RKDXNWHRSA-N 0 0 194.278 1.793 10 30 ADEERN CC(C)(C#N)CN1C(=O)[C@H]2CCC[C@H]21 687828449 572445050 /nfs/dbraw/zinc/44/50/50/572445050.db2.gz WIPPXUMEGHYWPB-DTWKUNHWSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@@H]1CCC(=O)N(CC(C)(C)C#N)C1 687828459 572445067 /nfs/dbraw/zinc/44/50/67/572445067.db2.gz JRSYZCSWUVEWTO-SECBINFHSA-N 0 0 194.278 1.795 10 30 ADEERN N#CCNCC(C1CC1)C1CC1 83895039 572445070 /nfs/dbraw/zinc/44/50/70/572445070.db2.gz QYOJHIGNCGWTRP-UHFFFAOYSA-N 0 0 164.252 1.536 10 30 ADEERN CCCCCCC[C@@](C)(O)C(N)=O 88359222 572445076 /nfs/dbraw/zinc/44/50/76/572445076.db2.gz JWZKOWSHFLEOSF-SNVBAGLBSA-N 0 0 187.283 1.583 10 30 ADEERN C=C[C@@]1(Cl)C(=O)[C@H]2CC=C[C@H]21 307378450 572445084 /nfs/dbraw/zinc/44/50/84/572445084.db2.gz WXCMZHDZGLCOBW-OOZYFLPDSA-N 0 0 168.623 1.925 10 30 ADEERN C[C@@H](CO)CNN=CC(C)(C)C 308026730 572445093 /nfs/dbraw/zinc/44/50/93/572445093.db2.gz HKEZWHVWVKYIIF-MRVPVSSYSA-N 0 0 172.272 1.236 10 30 ADEERN CC(C)(C#N)CN1C(=O)[C@@H]2CCC[C@H]21 687828451 572445147 /nfs/dbraw/zinc/44/51/47/572445147.db2.gz WIPPXUMEGHYWPB-RKDXNWHRSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@H]1CC(=O)N(CC(C)(C)C#N)[C@H]1C 687828466 572445164 /nfs/dbraw/zinc/44/51/64/572445164.db2.gz RAUWDOFNHGZFPQ-IUCAKERBSA-N 0 0 194.278 1.793 10 30 ADEERN N#Cc1ccc(-c2ncc[nH]2)nc1C=O 74238536 572445168 /nfs/dbraw/zinc/44/51/68/572445168.db2.gz FCIGUWIJYCZQTC-UHFFFAOYSA-N 0 0 198.185 1.156 10 30 ADEERN C=C(C)[C@@H](O)[C@H](CC)OC 307317807 572445185 /nfs/dbraw/zinc/44/51/85/572445185.db2.gz PIMKKEVPMNPCBI-JGVFFNPUSA-N 0 0 144.214 1.348 10 30 ADEERN CCCCC1=CC(=CO)C(=O)O1 238240979 572445289 /nfs/dbraw/zinc/44/52/89/572445289.db2.gz PQEROEDTCWVCCJ-ZETCQYMHSA-N 0 0 168.192 1.432 10 30 ADEERN CN(CC(C)(C)C#N)c1ccnn1C 687828441 572445374 /nfs/dbraw/zinc/44/53/74/572445374.db2.gz GKKQEGNUJMHKAB-UHFFFAOYSA-N 0 0 192.266 1.406 10 30 ADEERN C=C(CN1C[C@H](C)O[C@@H](C)C1)OC 307311572 572445526 /nfs/dbraw/zinc/44/55/26/572445526.db2.gz CAIRXZNSEBKEFP-UWVGGRQHSA-N 0 0 185.267 1.256 10 30 ADEERN C#C[C@@](C)(O)[C@H]1CC1(C)C 307343240 572445537 /nfs/dbraw/zinc/44/55/37/572445537.db2.gz LJOLJNATVUANJJ-IONNQARKSA-N 0 0 138.210 1.417 10 30 ADEERN C[C@H]1CC(=O)N(CC(C)(C)C#N)[C@@H]1C 687828465 572445552 /nfs/dbraw/zinc/44/55/52/572445552.db2.gz RAUWDOFNHGZFPQ-DTWKUNHWSA-N 0 0 194.278 1.793 10 30 ADEERN C#CCC[C@@H](NC)C(F)F 234449515 572445635 /nfs/dbraw/zinc/44/56/35/572445635.db2.gz HPJRYQVLIJESEK-ZCFIWIBFSA-N 0 0 147.168 1.253 10 30 ADEERN C[C@@H](C(=O)[O-])[N@H+](C)CC1(CC#N)CC1 83854805 572445681 /nfs/dbraw/zinc/44/56/81/572445681.db2.gz AYQHLGVQKFZRKA-QMMMGPOBSA-N 0 0 196.250 1.085 10 30 ADEERN CCO[C@]1(C#N)CO[C@@H](C)[C@@H]1C 405643189 572453245 /nfs/dbraw/zinc/45/32/45/572453245.db2.gz IFTFQZBBZIRIKL-XHNCKOQMSA-N 0 0 169.224 1.340 10 30 ADEERN COC(=O)[C@H](CC=O)CC(F)(F)F 74238628 572447108 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238242224 572446530 /nfs/dbraw/zinc/44/65/30/572446530.db2.gz QSTBCARDFIBRDO-IUCAKERBSA-N 0 0 184.235 1.697 10 30 ADEERN C[C@H]1[C@H](C)CC(=O)N1CC(C)(C)C#N 687828464 572446577 /nfs/dbraw/zinc/44/65/77/572446577.db2.gz RAUWDOFNHGZFPQ-BDAKNGLRSA-N 0 0 194.278 1.793 10 30 ADEERN N#CCC1(COC[C@H]2CCOC2)CC1 83862522 572446601 /nfs/dbraw/zinc/44/66/01/572446601.db2.gz YMMWKYGZHWJOOZ-JTQLQIEISA-N 0 0 195.262 1.733 10 30 ADEERN C[C@H]1CCCC(=O)N1CC(C)(C)C#N 687828463 572446605 /nfs/dbraw/zinc/44/66/05/572446605.db2.gz PBDPTZSLNHLCLB-VIFPVBQESA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@@H](C)OC[C@](N)(C#N)C1CC1 68907111 572446628 /nfs/dbraw/zinc/44/66/28/572446628.db2.gz QEGRJLOZPMBZFF-PSASIEDQSA-N 0 0 182.267 1.433 10 30 ADEERN C=CC[C@H](C)C(=O)C(C)(C)O 32210383 572446648 /nfs/dbraw/zinc/44/66/48/572446648.db2.gz SWIZDKCWUAFLBJ-ZETCQYMHSA-N 0 0 156.225 1.539 10 30 ADEERN CCCCCOCC[C@@H]1CO1 197393636 572446669 /nfs/dbraw/zinc/44/66/69/572446669.db2.gz XHWWSBONVZSSFE-SECBINFHSA-N 0 0 158.241 1.982 10 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/nfs/dbraw/zinc/46/03/89/572460389.db2.gz FKJYGZLOSCQGGZ-SCZZXKLOSA-N 0 0 185.267 1.600 10 30 ADEERN C=CCCNOCC=C 307386186 572460406 /nfs/dbraw/zinc/46/04/06/572460406.db2.gz LIWPPRDKTBXBAQ-UHFFFAOYSA-N 0 0 127.187 1.270 10 30 ADEERN C=CC[C@H](C)[C@@H](O)CC(=O)OCC 238253456 572460488 /nfs/dbraw/zinc/46/04/88/572460488.db2.gz OOGAQLDWHIXGHK-IUCAKERBSA-N 0 0 186.251 1.513 10 30 ADEERN C#CC(=O)CCOc1ccccc1 83943702 572460494 /nfs/dbraw/zinc/46/04/94/572460494.db2.gz KRGIIGYMZNQLTH-UHFFFAOYSA-N 0 0 174.199 1.658 10 30 ADEERN CCN(CC)OC(=O)NC(C)C 238253793 572460495 /nfs/dbraw/zinc/46/04/95/572460495.db2.gz FXYGPTKYDXHQRO-UHFFFAOYSA-N 0 0 174.244 1.378 10 30 ADEERN CCCC[C@@](C#N)(CCC#N)C(N)=O 238253867 572460856 /nfs/dbraw/zinc/46/08/56/572460856.db2.gz NFMREOYDMPEWNY-JTQLQIEISA-N 0 0 193.250 1.476 10 30 ADEERN C#C[C@@H](Nc1ccnc(N)n1)C(C)C 300955960 572460685 /nfs/dbraw/zinc/46/06/85/572460685.db2.gz QIMKXBSTQLDDQG-MRVPVSSYSA-N 0 0 190.250 1.129 10 30 ADEERN CCOC1=CC(=O)[C@@H](CC=O)[C@H](C)C1 238253631 572460724 /nfs/dbraw/zinc/46/07/24/572460724.db2.gz MZSNOVFSLWAQEY-SCZZXKLOSA-N 0 0 196.246 1.721 10 30 ADEERN C#Cc1nnc(-c2ccncc2)o1 307311311 572461122 /nfs/dbraw/zinc/46/11/22/572461122.db2.gz IZCPWNHWBQZSCB-UHFFFAOYSA-N 0 0 171.159 1.113 10 30 ADEERN C[C@H](C#N)NCC(F)(F)C(F)F 230698304 572461125 /nfs/dbraw/zinc/46/11/25/572461125.db2.gz VBZUXHCOBCVQRJ-SCSAIBSYSA-N 0 0 184.136 1.388 10 30 ADEERN CCCC[C@](S)(CC)C(N)=O 238254470 572461438 /nfs/dbraw/zinc/46/14/38/572461438.db2.gz NUOAJXRSEVHIPQ-MRVPVSSYSA-N 0 0 175.297 1.741 10 30 ADEERN CCC[C@H](O)C#CC[C@H](O)CCC 238254493 572461488 /nfs/dbraw/zinc/46/14/88/572461488.db2.gz PQOYOOKWWMQVLY-MNOVXSKESA-N 0 0 184.279 1.702 10 30 ADEERN Cc1ccc2ccn(CC#N)c(=O)c2c1 76750386 572461755 /nfs/dbraw/zinc/46/17/55/572461755.db2.gz MTZLMAHGDGCDGT-UHFFFAOYSA-N 0 0 198.225 1.834 10 30 ADEERN CCOC1=CC(=O)[C@@H](CC=O)[C@@H](C)C1 238253624 572461781 /nfs/dbraw/zinc/46/17/81/572461781.db2.gz MZSNOVFSLWAQEY-WPRPVWTQSA-N 0 0 196.246 1.721 10 30 ADEERN CSC[C@@H](C)CNC(=O)CC#N 69014656 572462299 /nfs/dbraw/zinc/46/22/99/572462299.db2.gz UMFGFYHSDRZNFO-ZETCQYMHSA-N 0 0 186.280 1.015 10 30 ADEERN C[C@@H](C#N)c1nc(CN(C)C)cs1 74243176 572461946 /nfs/dbraw/zinc/46/19/46/572461946.db2.gz ZKBFSSGUJIQWPX-ZETCQYMHSA-N 0 0 195.291 1.832 10 30 ADEERN C=C[C@@H](NCCC)c1ncccn1 83946005 572461978 /nfs/dbraw/zinc/46/19/78/572461978.db2.gz NJNYRGFIBVFWCR-SECBINFHSA-N 0 0 177.251 1.703 10 30 ADEERN C#CC[C@H](O)[C@@H]1CCOC[C@H]1C 300987828 572461995 /nfs/dbraw/zinc/46/19/95/572461995.db2.gz IYOIRLZJVULSNK-BBBLOLIVSA-N 0 0 168.236 1.043 10 30 ADEERN CCC[C@@H](O)CC#CC[NH+](C)C 238254463 572462067 /nfs/dbraw/zinc/46/20/67/572462067.db2.gz XFSBAVRKALLCEN-SNVBAGLBSA-N 0 0 169.268 1.103 10 30 ADEERN C=C[C@H](NCC)c1ncccn1 83945988 572462068 /nfs/dbraw/zinc/46/20/68/572462068.db2.gz LISBHCHNDNPBSX-QMMMGPOBSA-N 0 0 163.224 1.313 10 30 ADEERN C=C[C@@H](O)C1(O)CCCCCC1 307309734 572462069 /nfs/dbraw/zinc/46/20/69/572462069.db2.gz AXLMCBSLYGYLHN-SECBINFHSA-N 0 0 170.252 1.619 10 30 ADEERN CC#C[C@@H](O)C[C@@H](C)CC 222162963 572462142 /nfs/dbraw/zinc/46/21/42/572462142.db2.gz RJZJNXOIXQFBPS-DTWKUNHWSA-N 0 0 140.226 1.807 10 30 ADEERN C=C=C([C@H](O)CCC)[C@@]1(C)CO1 238253380 572462215 /nfs/dbraw/zinc/46/22/15/572462215.db2.gz WHKDPSRSANRKIC-NXEZZACHSA-N 0 0 168.236 1.648 10 30 ADEERN C=C[C@@H](NCC)c1ncccn1 83945993 572462271 /nfs/dbraw/zinc/46/22/71/572462271.db2.gz LISBHCHNDNPBSX-MRVPVSSYSA-N 0 0 163.224 1.313 10 30 ADEERN C#CCN(C)c1ccc(N)c(OC)c1 307372016 572462276 /nfs/dbraw/zinc/46/22/76/572462276.db2.gz USOBIYOYAJKJOL-UHFFFAOYSA-N 0 0 190.246 1.347 10 30 ADEERN CCOC(=O)C[C@H]1CCC[C@@H]1C=O 238254035 572462343 /nfs/dbraw/zinc/46/23/43/572462343.db2.gz CLTJIKXWKSQZSN-RKDXNWHRSA-N 0 0 184.235 1.555 10 30 ADEERN CC#C[C@H](O)C[C@@H](C)CC 222163067 572462460 /nfs/dbraw/zinc/46/24/60/572462460.db2.gz RJZJNXOIXQFBPS-IUCAKERBSA-N 0 0 140.226 1.807 10 30 ADEERN C=C=C([C@H](O)CCC)[C@]1(C)CO1 238253386 572462478 /nfs/dbraw/zinc/46/24/78/572462478.db2.gz WHKDPSRSANRKIC-ZJUUUORDSA-N 0 0 168.236 1.648 10 30 ADEERN C=C[C@H](OCC)[C@@H](O)c1ccco1 238254634 572462496 /nfs/dbraw/zinc/46/24/96/572462496.db2.gz GWZNKGQNKQPFFS-WCBMZHEXSA-N 0 0 182.219 1.904 10 30 ADEERN C=C(C)CN(C)[C@@H]1C[C@@H](C)OC1=O 307317347 572462516 /nfs/dbraw/zinc/46/25/16/572462516.db2.gz KMZQJXLZAWJWFK-RKDXNWHRSA-N 0 0 183.251 1.198 10 30 ADEERN C=C(C)[C@@H](C)[C@@H]([NH3+])C(=O)OCC 238254573 572462570 /nfs/dbraw/zinc/46/25/70/572462570.db2.gz CZCIIBFTPSVECG-HTQZYQBOSA-N 0 0 171.240 1.089 10 30 ADEERN C=C[C@H](O)C1(O)CCCCCC1 307309735 572462601 /nfs/dbraw/zinc/46/26/01/572462601.db2.gz AXLMCBSLYGYLHN-VIFPVBQESA-N 0 0 170.252 1.619 10 30 ADEERN C=C[C@H]1OC(C)(C)O[C@H](CO)[C@H]1C 307330799 572462607 /nfs/dbraw/zinc/46/26/07/572462607.db2.gz YMDGUIRFSLQPHB-DJLDLDEBSA-N 0 0 186.251 1.321 10 30 ADEERN C=C[C@@H](C)NOCC(=C)C 307326301 572462614 /nfs/dbraw/zinc/46/26/14/572462614.db2.gz MVGHEJFAWBRDLV-MRVPVSSYSA-N 0 0 141.214 1.658 10 30 ADEERN CCOC(=O)N[C@H]1CCC[C@H]1C#N 61889358 572462628 /nfs/dbraw/zinc/46/26/28/572462628.db2.gz HXKKNARUMTZGCX-YUMQZZPRSA-N 0 0 182.223 1.425 10 30 ADEERN CCOC(=O)C[C@H](O)[C@H](C#N)C(C)C 238253536 572462634 /nfs/dbraw/zinc/46/26/34/572462634.db2.gz GEKDGGJJMQSTDJ-BDAKNGLRSA-N 0 0 199.250 1.096 10 30 ADEERN CC#CC(=O)N[C@H](CC)C(C)(C)C 307323641 572462724 /nfs/dbraw/zinc/46/27/24/572462724.db2.gz ROIFDXJFQQLPME-SECBINFHSA-N 0 0 181.279 1.951 10 30 ADEERN CC#C[C@@]1(O)CC[C@H](C)C1 307306335 572462740 /nfs/dbraw/zinc/46/27/40/572462740.db2.gz JVLIQEXNPIJIBZ-DTWKUNHWSA-N 0 0 138.210 1.561 10 30 ADEERN C=CC(=O)NCCC(=C)C 307309451 572462769 /nfs/dbraw/zinc/46/27/69/572462769.db2.gz IEAXPURXWNSFLU-UHFFFAOYSA-N 0 0 139.198 1.255 10 30 ADEERN C=CC#C[C@@](C)(OCCC)[C@H](C)O 238253926 572462824 /nfs/dbraw/zinc/46/28/24/572462824.db2.gz LMRCSHMXBRYJDW-WDEREUQCSA-N 0 0 182.263 1.742 10 30 ADEERN N#Cc1ccc2c(c1)-c1nccn1C2 689642749 572462885 /nfs/dbraw/zinc/46/28/85/572462885.db2.gz KUERVAOECNJXQA-UHFFFAOYSA-N 0 0 181.198 1.783 10 30 ADEERN N#CCn1ccc2ccc(N)cc2c1=O 76750716 572462956 /nfs/dbraw/zinc/46/29/56/572462956.db2.gz QXLRECPTUXFMNU-UHFFFAOYSA-N 0 0 199.213 1.107 10 30 ADEERN CCOC(=O)C[C@H](O)[C@@H](C#N)C(C)C 238253439 572462989 /nfs/dbraw/zinc/46/29/89/572462989.db2.gz GEKDGGJJMQSTDJ-IUCAKERBSA-N 0 0 199.250 1.096 10 30 ADEERN CCOC1=CC(=O)[C@](C)(CC=O)CC1 238254075 572462994 /nfs/dbraw/zinc/46/29/94/572462994.db2.gz IFBYTGYUWMCRSW-NSHDSACASA-N 0 0 196.246 1.865 10 30 ADEERN C=C[C@H](OCC)[C@H](O)C(C)(C)C 238254666 572462997 /nfs/dbraw/zinc/46/29/97/572462997.db2.gz VJXMZQMUIPIFQD-IUCAKERBSA-N 0 0 172.268 1.985 10 30 ADEERN CCOC(=O)C[C@H]1CCC[C@H]1C=O 238254132 572463032 /nfs/dbraw/zinc/46/30/32/572463032.db2.gz CLTJIKXWKSQZSN-BDAKNGLRSA-N 0 0 184.235 1.555 10 30 ADEERN C#CC[C@@](O)(CCCC)[C@H](C)O 238254288 572463159 /nfs/dbraw/zinc/46/31/59/572463159.db2.gz IZBMEECTWNBTSB-VHSXEESVSA-N 0 0 170.252 1.312 10 30 ADEERN CCOC(=O)C[C@H]1CC[C@@H](C)[C@@H]1C=O 238254435 572463208 /nfs/dbraw/zinc/46/32/08/572463208.db2.gz NIEBZIPKOUOIAR-BBBLOLIVSA-N 0 0 198.262 1.801 10 30 ADEERN CSC[C@H](C)CNCC#N 69011223 572463313 /nfs/dbraw/zinc/46/33/13/572463313.db2.gz UHRWNRNGOQOSJL-SSDOTTSWSA-N 0 0 158.270 1.099 10 30 ADEERN CSC[C@@H](C)CNCC#N 69011222 572463329 /nfs/dbraw/zinc/46/33/29/572463329.db2.gz UHRWNRNGOQOSJL-ZETCQYMHSA-N 0 0 158.270 1.099 10 30 ADEERN C=C(C)[C@@H]1C[C@H](O)[C@@H](C)[C@H](O)C1(C)C 307316992 572463618 /nfs/dbraw/zinc/46/36/18/572463618.db2.gz JZVAMFHIIHEZKN-RCWTZXSCSA-N 0 0 198.306 1.967 10 30 ADEERN C=C[C@@H](C)Nc1cc(OC)n(C)n1 300927036 572463732 /nfs/dbraw/zinc/46/37/32/572463732.db2.gz HRXNNPIEELHREO-SSDOTTSWSA-N 0 0 181.239 1.415 10 30 ADEERN COC(=O)c1cc(N)c(C#N)cc1C 118866517 572463802 /nfs/dbraw/zinc/46/38/02/572463802.db2.gz MWMSOMWRFLQBTF-UHFFFAOYSA-N 0 0 190.202 1.236 10 30 ADEERN CC=Nc1c(N)n(C)c(=S)[nH]c1=O 308035016 572463873 /nfs/dbraw/zinc/46/38/73/572463873.db2.gz UNYXWSSOGWLVLC-UHFFFAOYSA-N 0 0 198.251 1.160 10 30 ADEERN C=C[C@@H](O)C(C)(C)CC(=O)OCC 238256476 572463912 /nfs/dbraw/zinc/46/39/12/572463912.db2.gz LCCBSJCUIZGCQK-MRVPVSSYSA-N 0 0 186.251 1.513 10 30 ADEERN CCCn1nccc1CC=O 69026742 572463949 /nfs/dbraw/zinc/46/39/49/572463949.db2.gz BZRWMKXDTIJUJA-UHFFFAOYSA-N 0 0 152.197 1.035 10 30 ADEERN C#CCON[C@@H]1CC[C@H](C)[C@@H](C)C1 307348163 572463955 /nfs/dbraw/zinc/46/39/55/572463955.db2.gz YERJHTZZZDVLPS-GARJFASQSA-N 0 0 181.279 1.966 10 30 ADEERN CSC[C@@H](C)NC(=O)[C@H](C)S 235067832 572463963 /nfs/dbraw/zinc/46/39/63/572463963.db2.gz YQFTUQZRJCGUOD-RITPCOANSA-N 0 0 193.337 1.172 10 30 ADEERN CCCC[C@@H](C=O)[C@H](O)C(F)(F)F 238256034 572464195 /nfs/dbraw/zinc/46/41/95/572464195.db2.gz UKCYUIVKYZXNRY-BQBZGAKWSA-N 0 0 198.184 1.915 10 30 ADEERN CC/N=C(/C(=O)NCC)C(F)(F)F 238256070 572464744 /nfs/dbraw/zinc/46/47/44/572464744.db2.gz VBJNVMDUQNVFCS-WZUFQYTHSA-N 0 0 196.172 1.146 10 30 ADEERN C=C[C@H](C)[C@@H](O)[C@@H](C)CCCO 308035139 572464378 /nfs/dbraw/zinc/46/43/78/572464378.db2.gz KEIBEIVBRWYXNG-LPEHRKFASA-N 0 0 172.268 1.578 10 30 ADEERN C#CC[C@H](C)N1C(=O)[C@@H](C)[C@@H](C)C1=O 235068310 572464428 /nfs/dbraw/zinc/46/44/28/572464428.db2.gz CVAGFKLBJGTADE-XHNCKOQMSA-N 0 0 193.246 1.039 10 30 ADEERN C#CCNC(=O)[C@@H]1C[C@]1(C)CC 307323127 572464446 /nfs/dbraw/zinc/46/44/46/572464446.db2.gz AHJWHRNMSJANHO-WPRPVWTQSA-N 0 0 165.236 1.172 10 30 ADEERN CC1(C)CC(=O)C=C(C2CC2)C1=O 61924454 572464577 /nfs/dbraw/zinc/46/45/77/572464577.db2.gz LWAWYRQVBTTWFT-UHFFFAOYSA-N 0 0 178.231 1.891 10 30 ADEERN C=C[C@H](C)[C@H](O)[C@@H](C)CCCO 308035131 572464602 /nfs/dbraw/zinc/46/46/02/572464602.db2.gz KEIBEIVBRWYXNG-GUBZILKMSA-N 0 0 172.268 1.578 10 30 ADEERN C#CCCCC(=O)Nc1csnn1 307304031 572464647 /nfs/dbraw/zinc/46/46/47/572464647.db2.gz GMUARYCTBJEHBN-UHFFFAOYSA-N 0 0 195.247 1.280 10 30 ADEERN C#CC[C@H](C)N1C(=O)[C@H](C)[C@@H](C)C1=O 235068341 572464700 /nfs/dbraw/zinc/46/47/00/572464700.db2.gz CVAGFKLBJGTADE-DJLDLDEBSA-N 0 0 193.246 1.039 10 30 ADEERN CCCC[C@@H](C=O)[C@H]1O[C@@H]1C 238256049 572464721 /nfs/dbraw/zinc/46/47/21/572464721.db2.gz GXPPPJCICMOTMD-VGMNWLOBSA-N 0 0 156.225 1.779 10 30 ADEERN C#C[C@@H](C)N[C@@H](C#C)c1ccccc1 307310557 572464727 /nfs/dbraw/zinc/46/47/27/572464727.db2.gz YFZSIHPQSPTPHA-YPMHNXCESA-N 0 0 183.254 1.972 10 30 ADEERN C#C[C@H](NCCC)c1ccn(C)n1 83947712 572464924 /nfs/dbraw/zinc/46/49/24/572464924.db2.gz CLAJPWODIZQNST-VIFPVBQESA-N 0 0 177.251 1.094 10 30 ADEERN N#CCn1cnc2c1Cc1ccccc1-2 74244694 572464982 /nfs/dbraw/zinc/46/49/82/572464982.db2.gz IVAQIABXNSMGGM-UHFFFAOYSA-N 0 0 195.225 1.978 10 30 ADEERN C#CC[C@]1(O)CC2CCC1CC2 307314890 572464990 /nfs/dbraw/zinc/46/49/90/572464990.db2.gz LJRDMECYYAHHKB-ILDUYXDCSA-N 0 0 164.248 1.951 10 30 ADEERN C#C[C@H](CC)OC(=O)[C@H](C)CC 308035958 572465042 /nfs/dbraw/zinc/46/50/42/572465042.db2.gz KMVYEGRTTWEDOF-RKDXNWHRSA-N 0 0 168.236 1.988 10 30 ADEERN C#C[C@H](CC)OC(=O)[C@@H](C)CC 308035956 572465231 /nfs/dbraw/zinc/46/52/31/572465231.db2.gz KMVYEGRTTWEDOF-DTWKUNHWSA-N 0 0 168.236 1.988 10 30 ADEERN C#C[C@@H](CC)OC(=O)[C@@H](C)CC 308035957 572465240 /nfs/dbraw/zinc/46/52/40/572465240.db2.gz KMVYEGRTTWEDOF-IUCAKERBSA-N 0 0 168.236 1.988 10 30 ADEERN C#C[C@@H](CC)OC(=O)[C@H](C)CC 308035955 572465266 /nfs/dbraw/zinc/46/52/66/572465266.db2.gz KMVYEGRTTWEDOF-BDAKNGLRSA-N 0 0 168.236 1.988 10 30 ADEERN NC(=S)C=NOCc1ccccc1 308035762 572465280 /nfs/dbraw/zinc/46/52/80/572465280.db2.gz SYXOLMRSTWPJHE-UHFFFAOYSA-N 0 0 194.259 1.475 10 30 ADEERN Cc1cc(C#CCCO)cnc1C 307309818 572465392 /nfs/dbraw/zinc/46/53/92/572465392.db2.gz DQYAWVKHHSFZDJ-UHFFFAOYSA-N 0 0 175.231 1.432 10 30 ADEERN C=CCC[C@@](C)(C=O)OC(C)=O 214830437 572465393 /nfs/dbraw/zinc/46/53/93/572465393.db2.gz BYNOJPGEWOBKEW-VIFPVBQESA-N 0 0 170.208 1.473 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1N1CCCOCC1 61918452 572465452 /nfs/dbraw/zinc/46/54/52/572465452.db2.gz ZMSQASNAGXDBAV-QWRGUYRKSA-N 0 0 194.278 1.401 10 30 ADEERN C=C[C@H](NCCC)c1nc[nH]n1 83947894 572465462 /nfs/dbraw/zinc/46/54/62/572465462.db2.gz BHJXFMZNSQSLQA-ZETCQYMHSA-N 0 0 166.228 1.031 10 30 ADEERN C#CCn1nc(C#N)cc1-c1ccco1 76847600 572468135 /nfs/dbraw/zinc/46/81/35/572468135.db2.gz XCMCEPQIDAOEDQ-UHFFFAOYSA-N 0 0 197.197 1.648 10 30 ADEERN C=CCO[C@](C)(C#CCO)CCC 238257432 572465485 /nfs/dbraw/zinc/46/54/85/572465485.db2.gz VCNPLBGYAUQYGM-NSHDSACASA-N 0 0 182.263 1.744 10 30 ADEERN C#C[C@@H](NCCC)c1ccncn1 83947284 572465515 /nfs/dbraw/zinc/46/55/15/572465515.db2.gz LISJNGUWMQIGBL-SECBINFHSA-N 0 0 175.235 1.151 10 30 ADEERN C#CCN1CCC=C(F)C1 307309291 572465544 /nfs/dbraw/zinc/46/55/44/572465544.db2.gz FDKTWSLAXMKMHQ-UHFFFAOYSA-N 0 0 139.173 1.179 10 30 ADEERN N#C[C@H]1CCC[C@H]1N1CCCOCC1 61918449 572465600 /nfs/dbraw/zinc/46/56/00/572465600.db2.gz ZMSQASNAGXDBAV-GHMZBOCLSA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@H]1CCC[C@@H]1N1CCCOCC1 61918451 572465618 /nfs/dbraw/zinc/46/56/18/572465618.db2.gz ZMSQASNAGXDBAV-MNOVXSKESA-N 0 0 194.278 1.401 10 30 ADEERN C=C[C@H](O)C(C)(C)CC(=O)OCC 238256448 572465657 /nfs/dbraw/zinc/46/56/57/572465657.db2.gz LCCBSJCUIZGCQK-QMMMGPOBSA-N 0 0 186.251 1.513 10 30 ADEERN C=CC#C[C@](C)(CCC)OCCO 238257461 572465795 /nfs/dbraw/zinc/46/57/95/572465795.db2.gz YBGCPBJQJMFCSJ-NSHDSACASA-N 0 0 182.263 1.744 10 30 ADEERN N#C[C@@H]1CCC[C@H]1N1CCCOCC1 61918450 572465849 /nfs/dbraw/zinc/46/58/49/572465849.db2.gz ZMSQASNAGXDBAV-WDEREUQCSA-N 0 0 194.278 1.401 10 30 ADEERN C#C[C@H](NCCC)c1ccncn1 83947282 572465891 /nfs/dbraw/zinc/46/58/91/572465891.db2.gz LISJNGUWMQIGBL-VIFPVBQESA-N 0 0 175.235 1.151 10 30 ADEERN C#C[C@@H](NCCC)c1ccn(C)n1 83947713 572465897 /nfs/dbraw/zinc/46/58/97/572465897.db2.gz CLAJPWODIZQNST-SECBINFHSA-N 0 0 177.251 1.094 10 30 ADEERN CCOC(=O)CC(C=O)(CC)CC 238256554 572465921 /nfs/dbraw/zinc/46/59/21/572465921.db2.gz XUQHCLSZGZANRL-UHFFFAOYSA-N 0 0 186.251 1.945 10 30 ADEERN C#C[C@](C)(CCC)N/C(=N/O)C(C)=O 238256374 572465929 /nfs/dbraw/zinc/46/59/29/572465929.db2.gz WLGBATBVHJVDQO-SNVBAGLBSA-N 0 0 196.250 1.145 10 30 ADEERN C#C[C@](C)(CCC)OCCC(N)=O 238257443 572465951 /nfs/dbraw/zinc/46/59/51/572465951.db2.gz PHKKBTYDYXSDMK-SNVBAGLBSA-N 0 0 183.251 1.070 10 30 ADEERN CC#C[C@@H](C(=O)OCC)[C@H](O)CCC 238256725 572466128 /nfs/dbraw/zinc/46/61/28/572466128.db2.gz QUJSXUGWHATNFT-NXEZZACHSA-N 0 0 198.262 1.350 10 30 ADEERN CCCC[C@@]1(CO)C=CC(=O)C1 238256435 572466199 /nfs/dbraw/zinc/46/61/99/572466199.db2.gz MCAUKZUSAUIBOU-SNVBAGLBSA-N 0 0 168.236 1.684 10 30 ADEERN CCO[C@H](C=O)CCCCOC 238256461 572466295 /nfs/dbraw/zinc/46/62/95/572466295.db2.gz OLOWBBMDDWJMCP-VIFPVBQESA-N 0 0 174.240 1.407 10 30 ADEERN C[C@@H](C#N)C(=O)N(C)c1ccncc1 235067486 572466403 /nfs/dbraw/zinc/46/64/03/572466403.db2.gz ASDUXUVGCQHPQO-QMMMGPOBSA-N 0 0 189.218 1.204 10 30 ADEERN C=C[C@H](C)NOCCC 307393962 572466407 /nfs/dbraw/zinc/46/64/07/572466407.db2.gz CGDYYICNFZJCOF-ZETCQYMHSA-N 0 0 129.203 1.492 10 30 ADEERN CSC[C@@H](C)NC(=O)[C@@H](C)S 235067184 572466461 /nfs/dbraw/zinc/46/64/61/572466461.db2.gz YQFTUQZRJCGUOD-PHDIDXHHSA-N 0 0 193.337 1.172 10 30 ADEERN Cc1cnnc(N(C)[C@@H](C)CC#N)c1 235062305 572466472 /nfs/dbraw/zinc/46/64/72/572466472.db2.gz ISKKSHAPFZDYPX-VIFPVBQESA-N 0 0 190.250 1.523 10 30 ADEERN CS[C@H](N)NN=Cc1ccccc1 308037253 572466573 /nfs/dbraw/zinc/46/65/73/572466573.db2.gz VPSHZMLUFFCGMS-SECBINFHSA-N 0 0 195.291 1.215 10 30 ADEERN C#CCCC(=O)NC[C@H]1C[C@@H]1C 308037328 572466665 /nfs/dbraw/zinc/46/66/65/572466665.db2.gz LFCZKOYORXQHTE-DTWKUNHWSA-N 0 0 165.236 1.172 10 30 ADEERN C[C@H](C=O)CCc1ccccn1 83951922 572466695 /nfs/dbraw/zinc/46/66/95/572466695.db2.gz NQOSFYCWXVAGRT-VIFPVBQESA-N 0 0 163.220 1.849 10 30 ADEERN C=C[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2O 307399318 572466719 /nfs/dbraw/zinc/46/67/19/572466719.db2.gz WDLFHMHNTPYPQF-XAVMHZPKSA-N 0 0 138.210 1.579 10 30 ADEERN C=C[C@@H](O)Cn1cnc(C)c1C 307364920 572466727 /nfs/dbraw/zinc/46/67/27/572466727.db2.gz KUBMUMWCFYUMKI-SECBINFHSA-N 0 0 166.224 1.047 10 30 ADEERN CCCn1ccnc1CC=O 69048530 572466738 /nfs/dbraw/zinc/46/67/38/572466738.db2.gz PYJXZRYGHOYIRG-UHFFFAOYSA-N 0 0 152.197 1.035 10 30 ADEERN C[C@@H](C=O)CCc1ccccn1 83951923 572466832 /nfs/dbraw/zinc/46/68/32/572466832.db2.gz NQOSFYCWXVAGRT-SECBINFHSA-N 0 0 163.220 1.849 10 30 ADEERN OCC#CCc1ccc2ccccc2n1 83951087 572466961 /nfs/dbraw/zinc/46/69/61/572466961.db2.gz ZYASYGMFNYMTAK-UHFFFAOYSA-N 0 0 197.237 1.773 10 30 ADEERN C=CCO[C@H]1CCC[C@](C#N)(NC)C1 402425160 572467043 /nfs/dbraw/zinc/46/70/43/572467043.db2.gz FCZVLUTWHYFKLR-QWRGUYRKSA-N 0 0 194.278 1.613 10 30 ADEERN C#CCCC(=O)NC[C@@H]1C[C@H]1C 308037327 572467052 /nfs/dbraw/zinc/46/70/52/572467052.db2.gz LFCZKOYORXQHTE-BDAKNGLRSA-N 0 0 165.236 1.172 10 30 ADEERN C=C(C)C[C@@]1(CO)CCOC1 307373799 572467087 /nfs/dbraw/zinc/46/70/87/572467087.db2.gz SOBQTRPDUQQECH-SECBINFHSA-N 0 0 156.225 1.352 10 30 ADEERN C=C1C[C@H]2O[C@@H]1[C@@H](C)[C@@H](O)[C@H]2C 307328891 572467269 /nfs/dbraw/zinc/46/72/69/572467269.db2.gz WKIFCJSRLCFAIE-CIQUZCHMSA-N 0 0 168.236 1.347 10 30 ADEERN C[C@H](C=O)CCc1ccncc1 83951924 572467333 /nfs/dbraw/zinc/46/73/33/572467333.db2.gz GLSCPIBKIBOREB-VIFPVBQESA-N 0 0 163.220 1.849 10 30 ADEERN C=C(COC)[C@]1(O)CCC[C@@H]2C[C@@H]21 307390329 572467340 /nfs/dbraw/zinc/46/73/40/572467340.db2.gz SEGHTZMNMKKEFK-OUAUKWLOSA-N 0 0 182.263 1.740 10 30 ADEERN CC[C@@H](C)OC(=O)CCCC=O 238258328 572467390 /nfs/dbraw/zinc/46/73/90/572467390.db2.gz IUBSNMMEIIKQKJ-MRVPVSSYSA-N 0 0 172.224 1.697 10 30 ADEERN C=CCO[C@@H]1CCC[C@](C#N)(NC)C1 402425158 572467547 /nfs/dbraw/zinc/46/75/47/572467547.db2.gz FCZVLUTWHYFKLR-MNOVXSKESA-N 0 0 194.278 1.613 10 30 ADEERN C=CCO[C@H]1CCC[C@@](C#N)(NC)C1 402425161 572467597 /nfs/dbraw/zinc/46/75/97/572467597.db2.gz FCZVLUTWHYFKLR-WDEREUQCSA-N 0 0 194.278 1.613 10 30 ADEERN C[C@@H](C=O)CCc1ccncc1 83951925 572467608 /nfs/dbraw/zinc/46/76/08/572467608.db2.gz GLSCPIBKIBOREB-SECBINFHSA-N 0 0 163.220 1.849 10 30 ADEERN C=CCOCCSC 307362966 572467614 /nfs/dbraw/zinc/46/76/14/572467614.db2.gz HCSXFXZQLMSOPC-UHFFFAOYSA-N 0 0 132.228 1.552 10 30 ADEERN CS[C@@H](N)NN=Cc1ccccc1 308037254 572467647 /nfs/dbraw/zinc/46/76/47/572467647.db2.gz VPSHZMLUFFCGMS-VIFPVBQESA-N 0 0 195.291 1.215 10 30 ADEERN C#CCCC(=O)NC[C@H]1C[C@H]1C 308037330 572467707 /nfs/dbraw/zinc/46/77/07/572467707.db2.gz LFCZKOYORXQHTE-RKDXNWHRSA-N 0 0 165.236 1.172 10 30 ADEERN CCC[C@](F)(C=O)C(=O)OCC 238258006 572467789 /nfs/dbraw/zinc/46/77/89/572467789.db2.gz FXOCUSHAABLHBR-QMMMGPOBSA-N 0 0 176.187 1.257 10 30 ADEERN C#CC(=O)N1CCC[C@H](C)[C@@H]1C 307314484 572467805 /nfs/dbraw/zinc/46/78/05/572467805.db2.gz HYBLLZKLPKTVFU-IUCAKERBSA-N 0 0 165.236 1.267 10 30 ADEERN C#CC[C@H](C)OC(=O)[C@H](C)CC 308036980 572467872 /nfs/dbraw/zinc/46/78/72/572467872.db2.gz LBEKYNUZDAYZGY-BDAKNGLRSA-N 0 0 168.236 1.988 10 30 ADEERN C#CC[C@@H](C(N)=O)[C@@H](C)CCC 238257607 572467909 /nfs/dbraw/zinc/46/79/09/572467909.db2.gz MVJRFSGBGULETG-DTWKUNHWSA-N 0 0 167.252 1.547 10 30 ADEERN CN[C@](C#N)(CCO)c1ccccc1 402426063 572467910 /nfs/dbraw/zinc/46/79/10/572467910.db2.gz DFEPDAOXWURHOO-NSHDSACASA-N 0 0 190.246 1.007 10 30 ADEERN C=CCO[C@@H]1CCC[C@@](C#N)(NC)C1 402425157 572467918 /nfs/dbraw/zinc/46/79/18/572467918.db2.gz FCZVLUTWHYFKLR-GHMZBOCLSA-N 0 0 194.278 1.613 10 30 ADEERN C=CCNC(=O)N[C@@H]1C[C@@H]1CC 308037386 572467999 /nfs/dbraw/zinc/46/79/99/572467999.db2.gz LIWZZSINIMBDSW-JGVFFNPUSA-N 0 0 168.240 1.270 10 30 ADEERN N#C[C@@H](N)c1cccc2cccnc12 69050890 572468007 /nfs/dbraw/zinc/46/80/07/572468007.db2.gz CMTDXMHIFIZKFW-SNVBAGLBSA-N 0 0 183.214 1.758 10 30 ADEERN CC[C@H](C#N)N(C)CCOCC1CC1 87399678 572468016 /nfs/dbraw/zinc/46/80/16/572468016.db2.gz ZGIIWDZQBTXZKV-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN OCC#CCc1ccnc2ccccc12 83951085 572468185 /nfs/dbraw/zinc/46/81/85/572468185.db2.gz BCZZQDRTWITTAQ-UHFFFAOYSA-N 0 0 197.237 1.773 10 30 ADEERN C=C1CN2CCCC[C@@H]2C[N@H+]1C 307327932 572468247 /nfs/dbraw/zinc/46/82/47/572468247.db2.gz JUHIRNOQDNRITK-SNVBAGLBSA-N 0 0 166.268 1.300 10 30 ADEERN N#C[C@H](N)c1cccc2cccnc12 69050891 572468281 /nfs/dbraw/zinc/46/82/81/572468281.db2.gz CMTDXMHIFIZKFW-JTQLQIEISA-N 0 0 183.214 1.758 10 30 ADEERN N#CCn1nc(C#N)cc1-c1ccco1 76847423 572468316 /nfs/dbraw/zinc/46/83/16/572468316.db2.gz FHMMYGCWKCLDNA-UHFFFAOYSA-N 0 0 198.185 1.538 10 30 ADEERN C=CCNC(=O)N[C@H]1C[C@H]1CC 308037387 572468319 /nfs/dbraw/zinc/46/83/19/572468319.db2.gz LIWZZSINIMBDSW-SFYZADRCSA-N 0 0 168.240 1.270 10 30 ADEERN CC[C@@H](C#N)N(C)CCOCC1CC1 87399677 572468352 /nfs/dbraw/zinc/46/83/52/572468352.db2.gz ZGIIWDZQBTXZKV-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN COCc1cccc(CC=O)c1 83968313 572468458 /nfs/dbraw/zinc/46/84/58/572468458.db2.gz APUDOXZYGNFWCO-UHFFFAOYSA-N 0 0 164.204 1.574 10 30 ADEERN C#CC[C@H](C)OC(=O)[C@@H](C)CC 308036989 572468479 /nfs/dbraw/zinc/46/84/79/572468479.db2.gz LBEKYNUZDAYZGY-IUCAKERBSA-N 0 0 168.236 1.988 10 30 ADEERN C#CC[C@@H](C)OC(=O)[C@H](C)CC 308036996 572468555 /nfs/dbraw/zinc/46/85/55/572468555.db2.gz LBEKYNUZDAYZGY-RKDXNWHRSA-N 0 0 168.236 1.988 10 30 ADEERN C=CCNC(=O)N[C@H]1C[C@@H]1CC 308037388 572468573 /nfs/dbraw/zinc/46/85/73/572468573.db2.gz LIWZZSINIMBDSW-YUMQZZPRSA-N 0 0 168.240 1.270 10 30 ADEERN CCC[C@@H](C)[C@@H](C=O)OCOC 238260081 572475062 /nfs/dbraw/zinc/47/50/62/572475062.db2.gz WQYPCDIYGNXSLH-RKDXNWHRSA-N 0 0 174.240 1.611 10 30 ADEERN C#C[C@@]1(OC(N)=O)[C@@H]2CC[C@@H](C2)[C@H]1C 307372835 572468649 /nfs/dbraw/zinc/46/86/49/572468649.db2.gz VPKZXLWXPJQAGV-LOKLDPHHSA-N 0 0 193.246 1.520 10 30 ADEERN C=C(Br)[C@@H](O)C(C)(C)O 307317116 572468680 /nfs/dbraw/zinc/46/86/80/572468680.db2.gz KFYQEMVECROKMJ-RXMQYKEDSA-N 0 0 195.056 1.027 10 30 ADEERN C#CC[C@H](O)c1ccccc1COC 83969164 572468703 /nfs/dbraw/zinc/46/87/03/572468703.db2.gz YWYBZCCTOQOZSQ-LBPRGKRZSA-N 0 0 190.242 1.890 10 30 ADEERN CS[C@@H](C)CNC(=O)[C@H](C)S 235072014 572468853 /nfs/dbraw/zinc/46/88/53/572468853.db2.gz XKBJTWBGDXRJKC-WDSKDSINSA-N 0 0 193.337 1.172 10 30 ADEERN C#CCCC(=O)NC[C@@H]1C[C@@H]1C 308037329 572468865 /nfs/dbraw/zinc/46/88/65/572468865.db2.gz LFCZKOYORXQHTE-IUCAKERBSA-N 0 0 165.236 1.172 10 30 ADEERN CC#CCNC(=O)NC(C)(C)CC 307395047 572468873 /nfs/dbraw/zinc/46/88/73/572468873.db2.gz GDOUNFZUVKSQIL-UHFFFAOYSA-N 0 0 182.267 1.498 10 30 ADEERN COCc1ccccc1CC=O 83969053 572468874 /nfs/dbraw/zinc/46/88/74/572468874.db2.gz MUKNZZBYHIBZQR-UHFFFAOYSA-N 0 0 164.204 1.574 10 30 ADEERN C#CC[C@@H](C(N)=O)[C@H](C)CCC 238257825 572468890 /nfs/dbraw/zinc/46/88/90/572468890.db2.gz MVJRFSGBGULETG-RKDXNWHRSA-N 0 0 167.252 1.547 10 30 ADEERN C=C(COCC)[C@@H](C)[C@@H](O)OCC 238258406 572469059 /nfs/dbraw/zinc/46/90/59/572469059.db2.gz LAJWDFNHAMTXAL-ZJUUUORDSA-N 0 0 188.267 1.570 10 30 ADEERN CCC[C@H](C)[C@H](C=O)OCOC 238258486 572469072 /nfs/dbraw/zinc/46/90/72/572469072.db2.gz WQYPCDIYGNXSLH-IUCAKERBSA-N 0 0 174.240 1.611 10 30 ADEERN CCOC=C=C(C(C)=O)C(C)=O 238258215 572469081 /nfs/dbraw/zinc/46/90/81/572469081.db2.gz JMOJPCQAFXCXLF-UHFFFAOYSA-N 0 0 168.192 1.240 10 30 ADEERN CCC(C)(C)NC(=O)CCC=O 308035972 572469085 /nfs/dbraw/zinc/46/90/85/572469085.db2.gz KNXWGPVOOLITOR-UHFFFAOYSA-N 0 0 171.240 1.270 10 30 ADEERN Cn1nc(C#N)cc1-c1ccncc1 76846995 572469087 /nfs/dbraw/zinc/46/90/87/572469087.db2.gz LFSOYNZDQCKCST-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN C=C(COCC)[C@H](C)[C@H](O)OCC 238258437 572469110 /nfs/dbraw/zinc/46/91/10/572469110.db2.gz LAJWDFNHAMTXAL-VHSXEESVSA-N 0 0 188.267 1.570 10 30 ADEERN C=C(COCC)[C@@H](C)[C@H](O)OCC 238258411 572469144 /nfs/dbraw/zinc/46/91/44/572469144.db2.gz LAJWDFNHAMTXAL-NXEZZACHSA-N 0 0 188.267 1.570 10 30 ADEERN CC#C[C@]1(O)CCCC1(C)C 307373386 572469245 /nfs/dbraw/zinc/46/92/45/572469245.db2.gz WLBPLBNXNVEHPV-JTQLQIEISA-N 0 0 152.237 1.951 10 30 ADEERN C#CC[C@@H](O)c1ccccc1COC 83969163 572469280 /nfs/dbraw/zinc/46/92/80/572469280.db2.gz YWYBZCCTOQOZSQ-GFCCVEGCSA-N 0 0 190.242 1.890 10 30 ADEERN C=C[C@H](C)ONC(C)C 307333708 572469468 /nfs/dbraw/zinc/46/94/68/572469468.db2.gz QPZRIVZSHAJMRK-ZETCQYMHSA-N 0 0 129.203 1.491 10 30 ADEERN CN[C@@H](C#N)c1ccc(COC)cc1 83969610 572469472 /nfs/dbraw/zinc/46/94/72/572469472.db2.gz HGJMSYJAHYLKPP-NSHDSACASA-N 0 0 190.246 1.617 10 30 ADEERN COCc1ccc(CC=O)cc1 83969563 572469480 /nfs/dbraw/zinc/46/94/80/572469480.db2.gz GECBOLLCNDVVCZ-UHFFFAOYSA-N 0 0 164.204 1.574 10 30 ADEERN C#Cc1cccc(CC(=O)OCC)n1 238260469 572472569 /nfs/dbraw/zinc/47/25/69/572472569.db2.gz IMNDDJRIMFVQKU-UHFFFAOYSA-N 0 0 189.214 1.169 10 30 ADEERN CCCCNC(=O)C#CC1CCC1 307332455 572469511 /nfs/dbraw/zinc/46/95/11/572469511.db2.gz PVZMRBUGKAKUOU-UHFFFAOYSA-N 0 0 179.263 1.706 10 30 ADEERN C=C[C@@H](O)/C=C(\C)COCC 238258327 572469575 /nfs/dbraw/zinc/46/95/75/572469575.db2.gz ZFMWTVCQKIZYTN-BNICOGTQSA-N 0 0 156.225 1.516 10 30 ADEERN C[C@@H](C#N)N(C)CCOCC1CC1 87399675 572469704 /nfs/dbraw/zinc/46/97/04/572469704.db2.gz ARRLSPDNOGCOPC-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN CCC[C@@H](C)[C@H](C=O)OCOC 238258630 572469752 /nfs/dbraw/zinc/46/97/52/572469752.db2.gz WQYPCDIYGNXSLH-BDAKNGLRSA-N 0 0 174.240 1.611 10 30 ADEERN CCC[C@@](C#N)(CC)C(=O)NC 238257631 572469767 /nfs/dbraw/zinc/46/97/67/572469767.db2.gz VGUDQRRAFKHGNY-SECBINFHSA-N 0 0 168.240 1.452 10 30 ADEERN CCC[C@@H](O)[C@@](C)(C#N)N(CC)CC 238258573 572473364 /nfs/dbraw/zinc/47/33/64/572473364.db2.gz JVMIPDWHUIQVDX-GHMZBOCLSA-N 0 0 198.310 1.771 10 30 ADEERN CN[C@@H](C#N)c1cccc(COC)c1 83968650 572469867 /nfs/dbraw/zinc/46/98/67/572469867.db2.gz IOOWFXZKMLUQNZ-NSHDSACASA-N 0 0 190.246 1.617 10 30 ADEERN C=C[C@@H](C)NC(=O)c1csc(C)n1 307353504 572469908 /nfs/dbraw/zinc/46/99/08/572469908.db2.gz RPXSUBPKRXTBTM-ZCFIWIBFSA-N 0 0 196.275 1.756 10 30 ADEERN C=C[C@H]1[C@H](C)OC[C@@H]1CCO 307388284 572469970 /nfs/dbraw/zinc/46/99/70/572469970.db2.gz GPIFQHQNTZYDPC-CIUDSAMLSA-N 0 0 156.225 1.206 10 30 ADEERN CN1CC[C@@](C#N)(NC2CCCC2)C1 61991084 572470044 /nfs/dbraw/zinc/47/00/44/572470044.db2.gz SXNNUONMSHYLOD-NSHDSACASA-N 0 0 193.294 1.116 10 30 ADEERN C#C[C@@H](NC(=O)C(=C)Cl)C(C)C 307398507 572470155 /nfs/dbraw/zinc/47/01/55/572470155.db2.gz YGARGWBQQJHKMR-MRVPVSSYSA-N 0 0 185.654 1.513 10 30 ADEERN C#CCCNC(=S)NCCCC 308039132 572470168 /nfs/dbraw/zinc/47/01/68/572470168.db2.gz MJHFATRXSRTNAQ-UHFFFAOYSA-N 0 0 184.308 1.274 10 30 ADEERN CCOC(=O)CCC#CC/C=C/CO 238257961 572470177 /nfs/dbraw/zinc/47/01/77/572470177.db2.gz YWCCWFFWTCFZOT-SOFGYWHQSA-N 0 0 196.246 1.272 10 30 ADEERN C=CCC(C)(C)[C@@H](O)C(=O)OCC 238257816 572470288 /nfs/dbraw/zinc/47/02/88/572470288.db2.gz WETUFFPBJLGJRN-QMMMGPOBSA-N 0 0 186.251 1.513 10 30 ADEERN Cn1nc(C#N)cc1-c1ccccn1 76847854 572470380 /nfs/dbraw/zinc/47/03/80/572470380.db2.gz ILTPHPJKPGDWQQ-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN C#CC[C@H](O)c1ccc(COC)cc1 83969706 572470417 /nfs/dbraw/zinc/47/04/17/572470417.db2.gz XPTQQBHODIFCJS-LBPRGKRZSA-N 0 0 190.242 1.890 10 30 ADEERN CCn1nc(C#N)cc1-c1ccncc1 76846992 572470420 /nfs/dbraw/zinc/47/04/20/572470420.db2.gz MZJCTMHLJJVAGK-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN CN[C@H](C#N)c1ccc(COC)cc1 83969611 572470429 /nfs/dbraw/zinc/47/04/29/572470429.db2.gz HGJMSYJAHYLKPP-LLVKDONJSA-N 0 0 190.246 1.617 10 30 ADEERN CCOc1ccc(NCCC#N)cn1 87399506 572470487 /nfs/dbraw/zinc/47/04/87/572470487.db2.gz KZSDVDHIOXURFI-UHFFFAOYSA-N 0 0 191.234 1.806 10 30 ADEERN CN[C@H](C#N)c1ccccc1COC 83969098 572470526 /nfs/dbraw/zinc/47/05/26/572470526.db2.gz JFFJSEPGMGKFMM-LLVKDONJSA-N 0 0 190.246 1.617 10 30 ADEERN C#CCCNc1ccc(OCC)nc1 87399557 572470527 /nfs/dbraw/zinc/47/05/27/572470527.db2.gz JMRNLPGKKGURMH-UHFFFAOYSA-N 0 0 190.246 1.916 10 30 ADEERN C=CC(C)(C)C#N 34068538 572470569 /nfs/dbraw/zinc/47/05/69/572470569.db2.gz AKQLNBCJMUVZDC-UHFFFAOYSA-N 0 0 95.145 1.722 10 30 ADEERN C=CC[C@@H](CO)C1CCC1 307354711 572475072 /nfs/dbraw/zinc/47/50/72/572475072.db2.gz SRCPOJKVRUPACR-VIFPVBQESA-N 0 0 140.226 1.971 10 30 ADEERN CN[C@H](C#N)c1cccc(COC)c1 83968651 572470623 /nfs/dbraw/zinc/47/06/23/572470623.db2.gz IOOWFXZKMLUQNZ-LLVKDONJSA-N 0 0 190.246 1.617 10 30 ADEERN C=CCOc1cc(C(C)=O)ccn1 87400571 572470648 /nfs/dbraw/zinc/47/06/48/572470648.db2.gz ZRYXTEOHAKHFLF-UHFFFAOYSA-N 0 0 177.203 1.849 10 30 ADEERN C[C@@H]1OCCC1=NNCC1CC1 308039939 572470666 /nfs/dbraw/zinc/47/06/66/572470666.db2.gz MWLBSOZFDFJPCB-ZETCQYMHSA-N 0 0 168.240 1.151 10 30 ADEERN CCC[C@@](C#N)(CCC#N)C(N)=O 238257857 572470691 /nfs/dbraw/zinc/47/06/91/572470691.db2.gz BXQRTDWGYSOPMS-VIFPVBQESA-N 0 0 179.223 1.086 10 30 ADEERN C[C@H]1OCCC1=NNCC1CC1 308039938 572470736 /nfs/dbraw/zinc/47/07/36/572470736.db2.gz MWLBSOZFDFJPCB-SSDOTTSWSA-N 0 0 168.240 1.151 10 30 ADEERN CC#CC(=O)N(C)C1CCCC1 307380569 572470792 /nfs/dbraw/zinc/47/07/92/572470792.db2.gz FUUCNANVZPDXCM-UHFFFAOYSA-N 0 0 165.236 1.411 10 30 ADEERN C=C[C@H](C)SCC(=O)OC 307351048 572470850 /nfs/dbraw/zinc/47/08/50/572470850.db2.gz BCJXFICXMBFPEI-LURJTMIESA-N 0 0 160.238 1.467 10 30 ADEERN C#CC[C@H](O)c1ncc(C)s1 307346671 572470859 /nfs/dbraw/zinc/47/08/59/572470859.db2.gz WVMBXUDZJQMYPK-ZETCQYMHSA-N 0 0 167.233 1.508 10 30 ADEERN C=C[C@H](OCC)[C@H](O)CCC 238258059 572470872 /nfs/dbraw/zinc/47/08/72/572470872.db2.gz NRIFVGODPTWQLL-BDAKNGLRSA-N 0 0 158.241 1.739 10 30 ADEERN OCCC#CC[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 307352583 572470875 /nfs/dbraw/zinc/47/08/75/572470875.db2.gz DRJGUMMAMZCIQL-USZNOCQGSA-N 0 0 194.274 1.169 10 30 ADEERN C=C[C@@H]1CC(=O)[C@H]2[C@H](C=C)[C@@H]12 307335459 572470895 /nfs/dbraw/zinc/47/08/95/572470895.db2.gz BFMKWOXNZWYIIS-KHUVANEUSA-N 0 0 148.205 1.810 10 30 ADEERN CS[C@H](C)CNC(=O)[C@H](C)S 235072029 572470959 /nfs/dbraw/zinc/47/09/59/572470959.db2.gz XKBJTWBGDXRJKC-RITPCOANSA-N 0 0 193.337 1.172 10 30 ADEERN CCOC(=O)CCC#CCCCO 238257945 572470995 /nfs/dbraw/zinc/47/09/95/572470995.db2.gz SEMLFNIBPVIELK-UHFFFAOYSA-N 0 0 184.235 1.106 10 30 ADEERN CCn1nc(C#N)cc1-c1ccccn1 76847851 572471100 /nfs/dbraw/zinc/47/11/00/572471100.db2.gz CAVNFRJCSPUWCS-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN C=C(COCC)[C@H](C)[C@@H](O)OCC 238258421 572471134 /nfs/dbraw/zinc/47/11/34/572471134.db2.gz LAJWDFNHAMTXAL-UWVGGRQHSA-N 0 0 188.267 1.570 10 30 ADEERN C=CCN(C)c1ccc(N)c(C#N)c1 307341185 572471195 /nfs/dbraw/zinc/47/11/95/572471195.db2.gz UPIBEOSDLPFTRI-UHFFFAOYSA-N 0 0 187.246 1.763 10 30 ADEERN C=C[C@H](C(=O)NC(N)=O)[C@H](C)CCC 238259180 572475029 /nfs/dbraw/zinc/47/50/29/572475029.db2.gz GIMLEIRESSZVDD-SFYZADRCSA-N 0 0 198.266 1.420 10 30 ADEERN CC(C)c1ncn(CCCS)n1 308039430 572471209 /nfs/dbraw/zinc/47/12/09/572471209.db2.gz MMRAEUYNGOUSHP-UHFFFAOYSA-N 0 0 185.296 1.721 10 30 ADEERN CS[C@H](C)CNC(=O)[C@@H](C)S 235071348 572471223 /nfs/dbraw/zinc/47/12/23/572471223.db2.gz XKBJTWBGDXRJKC-PHDIDXHHSA-N 0 0 193.337 1.172 10 30 ADEERN C=C[C@@H](NN)c1ccc(C)c(C)n1 307345861 572471304 /nfs/dbraw/zinc/47/13/04/572471304.db2.gz ABMQXLVUNZDMGV-SECBINFHSA-N 0 0 177.251 1.389 10 30 ADEERN N#CCN[C@@H]1C[C@@H]1c1ccccc1 44677180 572471335 /nfs/dbraw/zinc/47/13/35/572471335.db2.gz NXMWBQJWRILFIM-GHMZBOCLSA-N 0 0 172.231 1.656 10 30 ADEERN C=C[C@@H](C(=O)NC(N)=O)[C@@H](C)CCC 238257586 572471356 /nfs/dbraw/zinc/47/13/56/572471356.db2.gz GIMLEIRESSZVDD-JGVFFNPUSA-N 0 0 198.266 1.420 10 30 ADEERN CC#C[C@@H](O)C(C)(C)CC 307349921 572471445 /nfs/dbraw/zinc/47/14/45/572471445.db2.gz PCEJRBMMLAJMGZ-MRVPVSSYSA-N 0 0 140.226 1.807 10 30 ADEERN CN1CC[C@](C#N)(NC2CCCC2)C1 61991085 572471448 /nfs/dbraw/zinc/47/14/48/572471448.db2.gz SXNNUONMSHYLOD-LLVKDONJSA-N 0 0 193.294 1.116 10 30 ADEERN C=CCCOc1ncc(CO)s1 308038383 572471521 /nfs/dbraw/zinc/47/15/21/572471521.db2.gz LUPZKUSCIMNKTF-UHFFFAOYSA-N 0 0 185.248 1.590 10 30 ADEERN CSc1nnc(Cl)c(C#N)n1 34068578 572471542 /nfs/dbraw/zinc/47/15/42/572471542.db2.gz QQTUQVRTXYKGJS-UHFFFAOYSA-N 0 0 186.627 1.119 10 30 ADEERN N#Cc1cc2c(cc1C=O)OCO2 114151431 572471565 /nfs/dbraw/zinc/47/15/65/572471565.db2.gz MZAJIUMHVIXGAR-UHFFFAOYSA-N 0 0 175.143 1.099 10 30 ADEERN C=C[C@H](O)/C=C(\C)COCC 238258310 572471623 /nfs/dbraw/zinc/47/16/23/572471623.db2.gz ZFMWTVCQKIZYTN-ORZBULNSSA-N 0 0 156.225 1.516 10 30 ADEERN CC(C)C(=O)O[C@H](C#N)C1CC1 308039542 572471627 /nfs/dbraw/zinc/47/16/27/572471627.db2.gz MPSGOXFHWBKECY-MRVPVSSYSA-N 0 0 167.208 1.488 10 30 ADEERN C=C[C@@H](C(=O)NC(N)=O)[C@H](C)CCC 238257808 572471700 /nfs/dbraw/zinc/47/17/00/572471700.db2.gz GIMLEIRESSZVDD-HTQZYQBOSA-N 0 0 198.266 1.420 10 30 ADEERN C=C[C@@H]1[C@H](CCO)CO[C@H]1C 307388287 572471709 /nfs/dbraw/zinc/47/17/09/572471709.db2.gz GPIFQHQNTZYDPC-YIZRAAEISA-N 0 0 156.225 1.206 10 30 ADEERN C=C(C)c1cnc(C(C)C)c(=O)[nH]1 34087944 572471719 /nfs/dbraw/zinc/47/17/19/572471719.db2.gz KCPATYCDXBRTHN-UHFFFAOYSA-N 0 0 178.235 1.926 10 30 ADEERN C=CCNC(=O)[C@H](C)[C@@H](C)C=C 308039000 572471724 /nfs/dbraw/zinc/47/17/24/572471724.db2.gz MHASPENZCDCRNJ-DTWKUNHWSA-N 0 0 167.252 1.747 10 30 ADEERN C=CCNC(=O)[C@@H](C)[C@H](C)C=C 308038999 572471793 /nfs/dbraw/zinc/47/17/93/572471793.db2.gz MHASPENZCDCRNJ-BDAKNGLRSA-N 0 0 167.252 1.747 10 30 ADEERN C=C(C)CONC1CC1 307376294 572471805 /nfs/dbraw/zinc/47/18/05/572471805.db2.gz BKPXEUOQAFHKEO-UHFFFAOYSA-N 0 0 127.187 1.246 10 30 ADEERN C#CCC[C@@H]1O[C@H](C)[C@H](O)C[C@H]1C 307323160 572471844 /nfs/dbraw/zinc/47/18/44/572471844.db2.gz IXMQATPAFUWWFE-DBIOUOCHSA-N 0 0 182.263 1.574 10 30 ADEERN C=CCNC(C)=C(C)C(=O)OCC 308038336 572471865 /nfs/dbraw/zinc/47/18/65/572471865.db2.gz XJRIHPMYYZCXLC-HJWRWDBZSA-N 0 0 183.251 1.619 10 30 ADEERN C=CCNC(=O)[C@@H](C)[C@@H](C)C=C 308039004 572471885 /nfs/dbraw/zinc/47/18/85/572471885.db2.gz MHASPENZCDCRNJ-IUCAKERBSA-N 0 0 167.252 1.747 10 30 ADEERN CC#C[C@H](O)c1sc(C)nc1C 307334637 572471935 /nfs/dbraw/zinc/47/19/35/572471935.db2.gz QNEYUSJAFWMBPR-QMMMGPOBSA-N 0 0 181.260 1.817 10 30 ADEERN CC#CC(=O)N1C[C@@H](C)CC[C@@H]1C 307322455 572471966 /nfs/dbraw/zinc/47/19/66/572471966.db2.gz ZEPAHIRTFPSQBX-UWVGGRQHSA-N 0 0 179.263 1.657 10 30 ADEERN C[C@H](C=O)c1cccc(O)c1 33961418 572471994 /nfs/dbraw/zinc/47/19/94/572471994.db2.gz FDIVJEGGYNBGQQ-SSDOTTSWSA-N 0 0 150.177 1.695 10 30 ADEERN C=C1COC(C)(C)C1 307375338 572475157 /nfs/dbraw/zinc/47/51/57/572475157.db2.gz UOEAYTMWFOUPKU-UHFFFAOYSA-N 0 0 112.172 1.742 10 30 ADEERN C=C(COC)[C@@]1(O)CC[C@@H]1C 307368511 572472036 /nfs/dbraw/zinc/47/20/36/572472036.db2.gz PYKMRDNXJNOTSD-IONNQARKSA-N 0 0 156.225 1.350 10 30 ADEERN N#Cc1cccn1-c1ccc(N)c(N)c1 236378831 572472133 /nfs/dbraw/zinc/47/21/33/572472133.db2.gz RKJZTSFOYSHALI-UHFFFAOYSA-N 0 0 198.229 1.513 10 30 ADEERN C[C@@H](C=O)c1cccc(O)c1 33961417 572472143 /nfs/dbraw/zinc/47/21/43/572472143.db2.gz FDIVJEGGYNBGQQ-ZETCQYMHSA-N 0 0 150.177 1.695 10 30 ADEERN C=C[C@]1(C)C[C@H]1[C@H](C)O 307379285 572472162 /nfs/dbraw/zinc/47/21/62/572472162.db2.gz DEQQNFNELOSYGA-BIIVOSGPSA-N 0 0 126.199 1.579 10 30 ADEERN C=C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1CO1 34075774 572472185 /nfs/dbraw/zinc/47/21/85/572472185.db2.gz AKTQXGIWIPHDOK-BIIVOSGPSA-N 0 0 170.208 1.091 10 30 ADEERN C=C(C)c1ncc(C(C)C)[nH]c1=O 34087945 572472235 /nfs/dbraw/zinc/47/22/35/572472235.db2.gz PMILRKXUERZFLT-UHFFFAOYSA-N 0 0 178.235 1.926 10 30 ADEERN C#CCN(C)Cc1ccc(F)cn1 307350933 572475087 /nfs/dbraw/zinc/47/50/87/572475087.db2.gz AWFUFUZWRHSYHM-UHFFFAOYSA-N 0 0 178.210 1.286 10 30 ADEERN CCC[C@H](C)[C@](C#N)(CC)C(N)=O 238258763 572472325 /nfs/dbraw/zinc/47/23/25/572472325.db2.gz GIGWINKDJFKHKL-WCBMZHEXSA-N 0 0 182.267 1.828 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)[C@@H]1CC1(C)C 235074343 572472346 /nfs/dbraw/zinc/47/23/46/572472346.db2.gz UNSDKZZOMNVTMJ-YUMQZZPRSA-N 0 0 180.251 1.403 10 30 ADEERN C=C(C)[C@H](O)[C@H](CC)OC 307317809 572472348 /nfs/dbraw/zinc/47/23/48/572472348.db2.gz PIMKKEVPMNPCBI-YUMQZZPRSA-N 0 0 144.214 1.348 10 30 ADEERN CC[C@@H](CC=O)O[C@@H]1CCCCO1 238260042 572472358 /nfs/dbraw/zinc/47/23/58/572472358.db2.gz OJMSGDPOBSTBHF-VHSXEESVSA-N 0 0 186.251 1.897 10 30 ADEERN CCCC(=O)C#C[C@@H](O)CCC 238259384 572472367 /nfs/dbraw/zinc/47/23/67/572472367.db2.gz DHTKAJPBMDSATQ-VIFPVBQESA-N 0 0 168.236 1.520 10 30 ADEERN O=C(c1ccc(Cl)cc1)[C@H]1CO1 34239110 572475107 /nfs/dbraw/zinc/47/51/07/572475107.db2.gz NEEOVFFWYRLNDX-MRVPVSSYSA-N 0 0 182.606 1.922 10 30 ADEERN C#C[C@@]1(OC(N)=O)C[C@@H]2CC[C@H]1C2 307368250 572472386 /nfs/dbraw/zinc/47/23/86/572472386.db2.gz PSAXZKNNEOFJSW-KHQFGBGNSA-N 0 0 179.219 1.274 10 30 ADEERN Cc1ccc(CN[C@H](C)C#N)cn1 62052982 572472459 /nfs/dbraw/zinc/47/24/59/572472459.db2.gz OXHGQRZJCHAEBN-SECBINFHSA-N 0 0 175.235 1.392 10 30 ADEERN C=C(C)[C@H]1CCC2(OCCO2)[C@@H]1CO 307387715 572472502 /nfs/dbraw/zinc/47/25/02/572472502.db2.gz DWPDJOLIGDXDHS-NXEZZACHSA-N 0 0 198.262 1.324 10 30 ADEERN Cc1cc([C@@H](O)CC#N)sn1 404424006 572472579 /nfs/dbraw/zinc/47/25/79/572472579.db2.gz WIWVEECBELPOPY-LURJTMIESA-N 0 0 168.221 1.399 10 30 ADEERN CCC[C@H](O)C#C/C=C/[C@@H](O)CCC 238259248 572472583 /nfs/dbraw/zinc/47/25/83/572472583.db2.gz QGCIBGKPZXLDCI-DRXGGPSDSA-N 0 0 196.290 1.868 10 30 ADEERN CCC(=NN)C1CCC1 319141616 572472597 /nfs/dbraw/zinc/47/25/97/572472597.db2.gz UMMWPAWMKYXLEQ-UHFFFAOYSA-N 0 0 126.203 1.511 10 30 ADEERN C=C[C@@H](OCC)[C@H](O)CCC 238259982 572475120 /nfs/dbraw/zinc/47/51/20/572475120.db2.gz NRIFVGODPTWQLL-RKDXNWHRSA-N 0 0 158.241 1.739 10 30 ADEERN CCOC(=O)[C@H]1C=CCC[C@@]1(C)C=O 238260752 572472679 /nfs/dbraw/zinc/47/26/79/572472679.db2.gz QVUURNPWPHXPBN-KOLCDFICSA-N 0 0 196.246 1.721 10 30 ADEERN CC(C)C(=O)O[C@@H](C#N)C1CC1 308039543 572472744 /nfs/dbraw/zinc/47/27/44/572472744.db2.gz MPSGOXFHWBKECY-QMMMGPOBSA-N 0 0 167.208 1.488 10 30 ADEERN CCOC(=O)CCCCC#CC=O 238259994 572472779 /nfs/dbraw/zinc/47/27/79/572472779.db2.gz KDUKLDOUIPTSNG-UHFFFAOYSA-N 0 0 182.219 1.312 10 30 ADEERN O=C(CS)NCC(C1CC1)C1CC1 84005404 572472784 /nfs/dbraw/zinc/47/27/84/572472784.db2.gz XJZBCINXXAAYEY-UHFFFAOYSA-N 0 0 199.319 1.469 10 30 ADEERN C=CCOC(=O)C(=C)[C@@H](O)CCC 238260195 572472785 /nfs/dbraw/zinc/47/27/85/572472785.db2.gz PZIGEQTWNBKZKR-VIFPVBQESA-N 0 0 184.235 1.433 10 30 ADEERN Cc1ccc(CNCC#N)cn1 62053190 572472793 /nfs/dbraw/zinc/47/27/93/572472793.db2.gz GRONARGGUSAKOW-UHFFFAOYSA-N 0 0 161.208 1.003 10 30 ADEERN C#CCNC(=O)C1CC(C2CC2)C1 714452237 572472881 /nfs/dbraw/zinc/47/28/81/572472881.db2.gz JSTLPXSUXSGZJX-UHFFFAOYSA-N 0 0 177.247 1.172 10 30 ADEERN C=CCNC(=O)[C@H](C)[C@H](C)C=C 308039009 572472895 /nfs/dbraw/zinc/47/28/95/572472895.db2.gz MHASPENZCDCRNJ-RKDXNWHRSA-N 0 0 167.252 1.747 10 30 ADEERN CC(=O)Nc1oc(C)c(C)c1C#N 34071181 572472976 /nfs/dbraw/zinc/47/29/76/572472976.db2.gz MYNGYGYITJBHRQ-UHFFFAOYSA-N 0 0 178.191 1.727 10 30 ADEERN CC#C[C@H](C(=O)OCC)[C@H](O)CCC 238258920 572473000 /nfs/dbraw/zinc/47/30/00/572473000.db2.gz QUJSXUGWHATNFT-VHSXEESVSA-N 0 0 198.262 1.350 10 30 ADEERN C=C(C)CC[C@H](CC)[C@@H](O)CO 238260546 572475127 /nfs/dbraw/zinc/47/51/27/572475127.db2.gz XTRWJRPMXWAFOS-UWVGGRQHSA-N 0 0 172.268 1.722 10 30 ADEERN CCOC(=O)[C@H]1C=CCC[C@]1(C)C=O 238260767 572473105 /nfs/dbraw/zinc/47/31/05/572473105.db2.gz QVUURNPWPHXPBN-MWLCHTKSSA-N 0 0 196.246 1.721 10 30 ADEERN C#CC[C@@H](C)N[C@@H](C)C(F)(F)F 308040335 572475142 /nfs/dbraw/zinc/47/51/42/572475142.db2.gz NBNGTBSHPLCHJP-RQJHMYQMSA-N 0 0 179.185 1.939 10 30 ADEERN C#CC[C@@](C)(O)[C@H]1CC1(C)C 307395079 572473223 /nfs/dbraw/zinc/47/32/23/572473223.db2.gz OLJZKDZNPAACRY-WCBMZHEXSA-N 0 0 152.237 1.807 10 30 ADEERN C=C[C@H](C(=O)NC(N)=O)[C@@H](C)CCC 238259117 572473307 /nfs/dbraw/zinc/47/33/07/572473307.db2.gz GIMLEIRESSZVDD-YUMQZZPRSA-N 0 0 198.266 1.420 10 30 ADEERN C#C[C@@H](CC)NC(=S)NCCC 308037897 572473321 /nfs/dbraw/zinc/47/33/21/572473321.db2.gz LPWFVFSHKYCDMH-QMMMGPOBSA-N 0 0 184.308 1.272 10 30 ADEERN CCC[C@H](C)[C@@](C#N)(CC)C(N)=O 238260061 572473404 /nfs/dbraw/zinc/47/34/04/572473404.db2.gz GIGWINKDJFKHKL-WPRPVWTQSA-N 0 0 182.267 1.828 10 30 ADEERN C=C(C#C[C@@H](O)CCC)[C@H](O)CCC 238259376 572473623 /nfs/dbraw/zinc/47/36/23/572473623.db2.gz VHUFIYCXBSRHIU-NWDGAFQWSA-N 0 0 196.290 1.868 10 30 ADEERN C=C1[C@H]2[C@H]3[C@@H]4C[C@@H](C[C@H]1C4)[C@H](O)[C@@H]23 307319480 572475174 /nfs/dbraw/zinc/47/51/74/572475174.db2.gz NSMJEAGIIGHRQN-BUNZCYNESA-N 0 0 176.259 1.825 10 30 ADEERN C#CC[C@H](C)N[C@@H](C)C(F)(F)F 308040332 572475176 /nfs/dbraw/zinc/47/51/76/572475176.db2.gz NBNGTBSHPLCHJP-BQBZGAKWSA-N 0 0 179.185 1.939 10 30 ADEERN N#C[C@H](COC=O)Cc1ccccc1 34128682 572473797 /nfs/dbraw/zinc/47/37/97/572473797.db2.gz UVSWGYDQCGPDOV-LLVKDONJSA-N 0 0 189.214 1.542 10 30 ADEERN C=C(C)C(=O)OCC(C)(C)C=O 34113933 572473868 /nfs/dbraw/zinc/47/38/68/572473868.db2.gz BCGLTARMYBCIMP-UHFFFAOYSA-N 0 0 170.208 1.331 10 30 ADEERN C=CC[C@](C)(C(=O)OC)[C@H](C)O 308040339 572474188 /nfs/dbraw/zinc/47/41/88/572474188.db2.gz NBVHVZNCJDNGRB-CBAPKCEASA-N 0 0 172.224 1.123 10 30 ADEERN CC[C@@H](CC=O)[C@@H]1C=CC(=O)O1 238260168 572473884 /nfs/dbraw/zinc/47/38/84/572473884.db2.gz FTILAAQHMYQUHK-YUMQZZPRSA-N 0 0 168.192 1.083 10 30 ADEERN CCCCc1nccnc1C#N 34174807 572473893 /nfs/dbraw/zinc/47/38/93/572473893.db2.gz HBQCLSASJIAQCW-UHFFFAOYSA-N 0 0 161.208 1.691 10 30 ADEERN C#CC[C@H](C(N)=O)[C@@H](C)CCC 238259138 572473958 /nfs/dbraw/zinc/47/39/58/572473958.db2.gz MVJRFSGBGULETG-IUCAKERBSA-N 0 0 167.252 1.547 10 30 ADEERN CC#CC(=O)NCC1(C(F)F)CC1 307378841 572474024 /nfs/dbraw/zinc/47/40/24/572474024.db2.gz CXYFQCWHPTWHCZ-UHFFFAOYSA-N 0 0 187.189 1.171 10 30 ADEERN CC[C@H](C=O)N[C@H]1CCCCC1=O 238260571 572474035 /nfs/dbraw/zinc/47/40/35/572474035.db2.gz CEIRCANRMAZTKS-BDAKNGLRSA-N 0 0 183.251 1.065 10 30 ADEERN C=C(C)CC[C@H](CC)[C@H](O)CO 238260554 572474088 /nfs/dbraw/zinc/47/40/88/572474088.db2.gz XTRWJRPMXWAFOS-VHSXEESVSA-N 0 0 172.268 1.722 10 30 ADEERN CCOC(=O)CCC(C)(C)CC=O 238259330 572474098 /nfs/dbraw/zinc/47/40/98/572474098.db2.gz GWIKMTQVVYFCOG-UHFFFAOYSA-N 0 0 186.251 1.945 10 30 ADEERN CC#C[C@@H](O)CCC(C)C 307324031 572474112 /nfs/dbraw/zinc/47/41/12/572474112.db2.gz HMKPEPAZHZBOLQ-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN C=C[C@H](C(=O)OC)[C@H](O)CCC 238259203 572474119 /nfs/dbraw/zinc/47/41/19/572474119.db2.gz LKYOLMQDAWVSEG-JGVFFNPUSA-N 0 0 172.224 1.123 10 30 ADEERN C=C[C@H](C)NC(=O)c1csc(C)n1 307353498 572474211 /nfs/dbraw/zinc/47/42/11/572474211.db2.gz RPXSUBPKRXTBTM-LURJTMIESA-N 0 0 196.275 1.756 10 30 ADEERN CCO[C@@H](O)C(C)(C)CCC=O 238260328 572474244 /nfs/dbraw/zinc/47/42/44/572474244.db2.gz ULBIAFHVFRKHHA-MRVPVSSYSA-N 0 0 174.240 1.347 10 30 ADEERN C=C(CC)CNc1ncc(F)c(N)n1 307327988 572474250 /nfs/dbraw/zinc/47/42/50/572474250.db2.gz KAALCKSUMOGMFW-UHFFFAOYSA-N 0 0 196.229 1.576 10 30 ADEERN C#CC[C@H](C(N)=O)[C@H](C)CCC 238259199 572474282 /nfs/dbraw/zinc/47/42/82/572474282.db2.gz MVJRFSGBGULETG-BDAKNGLRSA-N 0 0 167.252 1.547 10 30 ADEERN CCC[C@@H](O)[C@](C)(C#N)N(CC)CC 238260780 572474316 /nfs/dbraw/zinc/47/43/16/572474316.db2.gz JVMIPDWHUIQVDX-MNOVXSKESA-N 0 0 198.310 1.771 10 30 ADEERN C/C=C/COC[C@H](C#N)NCC 402447982 572474326 /nfs/dbraw/zinc/47/43/26/572474326.db2.gz QPPOOBSLBPBJKL-SGRBOOSSSA-N 0 0 168.240 1.081 10 30 ADEERN CC(C)(C)[C@@H](C=O)n1cncn1 34120526 572474336 /nfs/dbraw/zinc/47/43/36/572474336.db2.gz IIQAWMPOSKYFSS-SSDOTTSWSA-N 0 0 167.212 1.064 10 30 ADEERN C=C(OC(C)=O)[C@@H](O)CCC 238260315 572474344 /nfs/dbraw/zinc/47/43/44/572474344.db2.gz DWTKUGBCKOWUOG-QMMMGPOBSA-N 0 0 158.197 1.224 10 30 ADEERN CCc1cc(C#N)c2ccccn2c1=O 34132896 572474436 /nfs/dbraw/zinc/47/44/36/572474436.db2.gz JKYCAGKQGIULFD-UHFFFAOYSA-N 0 0 198.225 1.734 10 30 ADEERN C=C1C(=O)C(OCC)=C1OCC 238258822 572474508 /nfs/dbraw/zinc/47/45/08/572474508.db2.gz ATUGLAPNPIPVTK-UHFFFAOYSA-N 0 0 168.192 1.410 10 30 ADEERN C=C(CN1CCOCC1)[C@@H](O)CCC 238260297 572474558 /nfs/dbraw/zinc/47/45/58/572474558.db2.gz DFCYRTPPZFFVNG-NSHDSACASA-N 0 0 199.294 1.036 10 30 ADEERN CC[C@@H](CC=O)[C@H]1C=CC(=O)O1 238260151 572474583 /nfs/dbraw/zinc/47/45/83/572474583.db2.gz FTILAAQHMYQUHK-JGVFFNPUSA-N 0 0 168.192 1.083 10 30 ADEERN C=C[C@@H]1OC(C)(C)O[C@@]1(C)CO 307304596 572474597 /nfs/dbraw/zinc/47/45/97/572474597.db2.gz WMLFNBJKKAGBSX-CBAPKCEASA-N 0 0 172.224 1.075 10 30 ADEERN N#Cc1cc(C#N)c(F)c(F)c1F 34317431 572474621 /nfs/dbraw/zinc/47/46/21/572474621.db2.gz GQAIDQBOEUPZDB-UHFFFAOYSA-N 0 0 182.104 1.847 10 30 ADEERN C=C=C([C@@H](O)CCC)[C@]1(C)CO1 238260384 572474629 /nfs/dbraw/zinc/47/46/29/572474629.db2.gz WHKDPSRSANRKIC-UWVGGRQHSA-N 0 0 168.236 1.648 10 30 ADEERN C=CC[C@@](C)(C(=O)OC)[C@H](C)O 308040340 572474650 /nfs/dbraw/zinc/47/46/50/572474650.db2.gz NBVHVZNCJDNGRB-IONNQARKSA-N 0 0 172.224 1.123 10 30 ADEERN C=C(C#C[C@@H](O)CCC)[C@@H](O)CCC 238259371 572474674 /nfs/dbraw/zinc/47/46/74/572474674.db2.gz VHUFIYCXBSRHIU-RYUDHWBXSA-N 0 0 196.290 1.868 10 30 ADEERN CC(Cc1ccccn1)=NO 687824324 572474686 /nfs/dbraw/zinc/47/46/86/572474686.db2.gz DTRWJMORYHORIA-UHFFFAOYSA-N 0 0 150.181 1.474 10 30 ADEERN C#Cc1ccc(CC(=O)OCC)nc1 238258953 572474698 /nfs/dbraw/zinc/47/46/98/572474698.db2.gz UPEVHBCAZVZRGC-UHFFFAOYSA-N 0 0 189.214 1.169 10 30 ADEERN C#CC[C@](C)(O)[C@H]1CC1(C)C 307395080 572474719 /nfs/dbraw/zinc/47/47/19/572474719.db2.gz OLJZKDZNPAACRY-WPRPVWTQSA-N 0 0 152.237 1.807 10 30 ADEERN C=CCNC(=S)O[C@H](C)CC 238259182 572474770 /nfs/dbraw/zinc/47/47/70/572474770.db2.gz PDKUOPDQIAESGL-SSDOTTSWSA-N 0 0 173.281 1.862 10 30 ADEERN CCC[C@@H](C)[C@@](C#N)(CC)C(N)=O 238260307 572474796 /nfs/dbraw/zinc/47/47/96/572474796.db2.gz GIGWINKDJFKHKL-SCZZXKLOSA-N 0 0 182.267 1.828 10 30 ADEERN Cc1ccc(N(C)CCO)c(C#N)c1 234268673 572474823 /nfs/dbraw/zinc/47/48/23/572474823.db2.gz XGQHFZXGGKMLLR-UHFFFAOYSA-N 0 0 190.246 1.295 10 30 ADEERN Cc1ccc(CN[C@@H](C)C#N)cn1 62052981 572474837 /nfs/dbraw/zinc/47/48/37/572474837.db2.gz OXHGQRZJCHAEBN-VIFPVBQESA-N 0 0 175.235 1.392 10 30 ADEERN CN(c1ncc(C#N)cc1N)C1CC1 234265713 572474845 /nfs/dbraw/zinc/47/48/45/572474845.db2.gz MHKFHKRMWJOZTQ-UHFFFAOYSA-N 0 0 188.234 1.134 10 30 ADEERN C=C[C@@H]1OC(C)(C)O[C@]1(C)CO 307304598 572474871 /nfs/dbraw/zinc/47/48/71/572474871.db2.gz WMLFNBJKKAGBSX-IONNQARKSA-N 0 0 172.224 1.075 10 30 ADEERN C#CC[C@@H](C)N[C@H](C)C(F)(F)F 308040334 572474878 /nfs/dbraw/zinc/47/48/78/572474878.db2.gz NBNGTBSHPLCHJP-RNFRBKRXSA-N 0 0 179.185 1.939 10 30 ADEERN C=C[C@@]12CCCC1=C[C@@H](O)[C@@H](O)C2 307315695 572474888 /nfs/dbraw/zinc/47/48/88/572474888.db2.gz 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/nfs/dbraw/zinc/47/95/00/572479500.db2.gz OEKJWQJPDOXMAN-UHFFFAOYSA-N 0 0 191.230 1.987 10 30 ADEERN C#CC[C@@H](O)c1ncc(C)s1 307346670 572479508 /nfs/dbraw/zinc/47/95/08/572479508.db2.gz WVMBXUDZJQMYPK-SSDOTTSWSA-N 0 0 167.233 1.508 10 30 ADEERN C=CC(C)(C)Cn1c(=O)[nH][nH]c1=S 307331082 572479517 /nfs/dbraw/zinc/47/95/17/572479517.db2.gz OOGXUIBLUXZMET-UHFFFAOYSA-N 0 0 199.279 1.072 10 30 ADEERN CC([C@H](C)C=O)[C@H](C)C=O 141399201 572479532 /nfs/dbraw/zinc/47/95/32/572479532.db2.gz FBENYWXBCLEDER-RNFRBKRXSA-N 0 0 142.198 1.293 10 30 ADEERN N#Cc1cccc(N2CC=CC2)c1 118879130 572479544 /nfs/dbraw/zinc/47/95/44/572479544.db2.gz YBJZHPCHDBITAS-UHFFFAOYSA-N 0 0 170.215 1.934 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)NC1CCCC1 44808813 572479584 /nfs/dbraw/zinc/47/95/84/572479584.db2.gz DULLYHCRPUUXBI-SNVBAGLBSA-N 0 0 194.278 1.841 10 30 ADEERN C=CC[C@@H](O)C(=O)Nc1ccccc1 141423353 572479593 /nfs/dbraw/zinc/47/95/93/572479593.db2.gz WKJZCWVVBASSBX-SNVBAGLBSA-N 0 0 191.230 1.562 10 30 ADEERN 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184.283 1.628 10 30 ADEERN CC(C)[C@H](C#N)C(=O)NC(C)(C)C 44808693 572480034 /nfs/dbraw/zinc/48/00/34/572480034.db2.gz DWTNNKFSSKETCG-QMMMGPOBSA-N 0 0 182.267 1.697 10 30 ADEERN Cc1cc(NC(=O)[C@H](C)C#N)on1 44809069 572480068 /nfs/dbraw/zinc/48/00/68/572480068.db2.gz SVPYEWKGRHOYQQ-RXMQYKEDSA-N 0 0 179.179 1.081 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)N1CCC[C@H]1C 44823871 572480183 /nfs/dbraw/zinc/48/01/83/572480183.db2.gz VGDDSRXGTAEJPN-NXEZZACHSA-N 0 0 194.278 1.793 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N1CCC[C@H]1C 44823869 572480394 /nfs/dbraw/zinc/48/03/94/572480394.db2.gz VGDDSRXGTAEJPN-ZJUUUORDSA-N 0 0 194.278 1.793 10 30 ADEERN CCC[C@H](O)[C@](C#N)(CCC)N(C)C 238264141 572482795 /nfs/dbraw/zinc/48/27/95/572482795.db2.gz GVKZZIONLBAIHM-WDEREUQCSA-N 0 0 198.310 1.771 10 30 ADEERN C=CCc1c(C#N)ccc(N)c1O 141448689 572480416 /nfs/dbraw/zinc/48/04/16/572480416.db2.gz MECHAOIGADOFTC-UHFFFAOYSA-N 0 0 174.203 1.575 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)N1CCC[C@@H]1C 44823872 572480444 /nfs/dbraw/zinc/48/04/44/572480444.db2.gz VGDDSRXGTAEJPN-VHSXEESVSA-N 0 0 194.278 1.793 10 30 ADEERN NC(/N=N/c1ccccc1)=N\O 141437860 572480450 /nfs/dbraw/zinc/48/04/50/572480450.db2.gz YWZQCCILSXQAEH-MDZDMXLPSA-N 0 0 164.168 1.474 10 30 ADEERN CC1CCC(NC(=O)[C@@H](C)C#N)CC1 44811944 572480521 /nfs/dbraw/zinc/48/05/21/572480521.db2.gz QQEDGHYWGUTDAF-KYHHOPLUSA-N 0 0 194.278 1.841 10 30 ADEERN C=CC#C[C@@H](CCC)OCCO 238263196 572480537 /nfs/dbraw/zinc/48/05/37/572480537.db2.gz BJAPOCCHPHQCEA-SNVBAGLBSA-N 0 0 168.236 1.353 10 30 ADEERN COC(=O)CC[C@H](S)CS 141422066 572480627 /nfs/dbraw/zinc/48/06/27/572480627.db2.gz FENLQLRVAHNXIH-YFKPBYRVSA-N 0 0 180.294 1.168 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N1CCCC1 44808611 572480717 /nfs/dbraw/zinc/48/07/17/572480717.db2.gz WOAOSAPBCROWGG-VIFPVBQESA-N 0 0 180.251 1.405 10 30 ADEERN CCOc1cc(C)cc(CC=O)c1O 238262903 572480728 /nfs/dbraw/zinc/48/07/28/572480728.db2.gz SWKJINYEEIHQJR-UHFFFAOYSA-N 0 0 194.230 1.841 10 30 ADEERN CCOC1=CC(=O)[C@H](OCC)C1 238262910 572480730 /nfs/dbraw/zinc/48/07/30/572480730.db2.gz ABZXGUBZMCVBFD-SECBINFHSA-N 0 0 170.208 1.285 10 30 ADEERN Cc1n[nH]c(C)c1NC(=O)[C@@H](C)C#N 44823094 572480752 /nfs/dbraw/zinc/48/07/52/572480752.db2.gz CEZRDMOXVPRIKM-YFKPBYRVSA-N 0 0 192.222 1.125 10 30 ADEERN C=CC[C@@]1(C)C(=O)C[C@H]1OCC 238262821 572480778 /nfs/dbraw/zinc/48/07/78/572480778.db2.gz DXASYHMLGUGAAC-ZJUUUORDSA-N 0 0 168.236 1.947 10 30 ADEERN CC#C[C@@H](C(=O)OCC)[C@@H](O)CCC 238263077 572480785 /nfs/dbraw/zinc/48/07/85/572480785.db2.gz QUJSXUGWHATNFT-ZJUUUORDSA-N 0 0 198.262 1.350 10 30 ADEERN CC(C)[C@H](C#N)C(=O)NC1CCCC1 44808814 572480876 /nfs/dbraw/zinc/48/08/76/572480876.db2.gz DULLYHCRPUUXBI-JTQLQIEISA-N 0 0 194.278 1.841 10 30 ADEERN C[C@H](C#N)C(=O)N(C)c1ccccn1 44813169 572480931 /nfs/dbraw/zinc/48/09/31/572480931.db2.gz RLCZZRGSKMCGER-MRVPVSSYSA-N 0 0 189.218 1.204 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N1CCCCC1 44811778 572481009 /nfs/dbraw/zinc/48/10/09/572481009.db2.gz SMMBIBUFUCWSIU-JTQLQIEISA-N 0 0 194.278 1.795 10 30 ADEERN CCOC(=O)[C@H]1CC=CC[C@H]1C=O 238261686 572483189 /nfs/dbraw/zinc/48/31/89/572483189.db2.gz IBDDQOPMYPDFDT-IUCAKERBSA-N 0 0 182.219 1.331 10 30 ADEERN CC#CCC[C@H](O)c1cc(C)n(C)n1 300906472 572481032 /nfs/dbraw/zinc/48/10/32/572481032.db2.gz OGRFWLLSPKBFSP-NSHDSACASA-N 0 0 192.262 1.565 10 30 ADEERN CNC(=O)[C@@H](C#N)Cc1ccccc1 44808837 572481107 /nfs/dbraw/zinc/48/11/07/572481107.db2.gz SOCSALADONFUMK-SNVBAGLBSA-N 0 0 188.230 1.115 10 30 ADEERN C#CCNC(=O)[C@H]1C[C@@]1(C)CC 307323121 572481202 /nfs/dbraw/zinc/48/12/02/572481202.db2.gz AHJWHRNMSJANHO-PSASIEDQSA-N 0 0 165.236 1.172 10 30 ADEERN CC(C)NC(=O)[C@H](C#N)C(C)C 44808725 572481240 /nfs/dbraw/zinc/48/12/40/572481240.db2.gz PAAHVZRWJHVLAH-MRVPVSSYSA-N 0 0 168.240 1.307 10 30 ADEERN CC(C)[C@H](C#N)C(=O)NC1CC1 44808792 572481567 /nfs/dbraw/zinc/48/15/67/572481567.db2.gz CHPLLQKKQGCYSF-QMMMGPOBSA-N 0 0 166.224 1.061 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)NC1CC1 44808791 572481653 /nfs/dbraw/zinc/48/16/53/572481653.db2.gz CHPLLQKKQGCYSF-MRVPVSSYSA-N 0 0 166.224 1.061 10 30 ADEERN Cc1ccc2c(c1)NCCN2CC#N 76926684 572481688 /nfs/dbraw/zinc/48/16/88/572481688.db2.gz OLUWHGNPFUYESU-UHFFFAOYSA-N 0 0 187.246 1.751 10 30 ADEERN C#CCN1C[C@@H](C)Nc2ccccc21 76927266 572481727 /nfs/dbraw/zinc/48/17/27/572481727.db2.gz BJKKWLXHTDAKCZ-SNVBAGLBSA-N 0 0 186.258 1.940 10 30 ADEERN CON=Cc1ccnc2[nH]ccc12 379417963 572481729 /nfs/dbraw/zinc/48/17/29/572481729.db2.gz VIODFKZHDRSBNS-UHFFFAOYSA-N 0 0 175.191 1.495 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)N1CCCC1 44808610 572481763 /nfs/dbraw/zinc/48/17/63/572481763.db2.gz WOAOSAPBCROWGG-SECBINFHSA-N 0 0 180.251 1.405 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)N1CC[C@H](C)C1 44824066 572481767 /nfs/dbraw/zinc/48/17/67/572481767.db2.gz BQWMQDNCTSEECP-VHSXEESVSA-N 0 0 194.278 1.651 10 30 ADEERN CCC[C@H](O)[C@@](C)(C#N)N(CC)CC 238264102 572481811 /nfs/dbraw/zinc/48/18/11/572481811.db2.gz JVMIPDWHUIQVDX-WDEREUQCSA-N 0 0 198.310 1.771 10 30 ADEERN CC#CCC[C@H](O)[C@@H]1[C@H]2COC[C@H]21 307398856 572481893 /nfs/dbraw/zinc/48/18/93/572481893.db2.gz UWLVDHRFTHYXKT-ZRUFSTJUSA-N 0 0 180.247 1.043 10 30 ADEERN CC#CC(=O)Oc1ccccc1F 307332461 572481937 /nfs/dbraw/zinc/48/19/37/572481937.db2.gz PVZQRBLLVWXCGK-UHFFFAOYSA-N 0 0 178.162 1.754 10 30 ADEERN CC[C@H](C#N)C(=O)Nc1cc(C)no1 44809061 572481939 /nfs/dbraw/zinc/48/19/39/572481939.db2.gz JSBARFILKUHGNZ-SSDOTTSWSA-N 0 0 193.206 1.471 10 30 ADEERN CC[C@](C#N)(CCCO)NC(C)C 402455713 572481982 /nfs/dbraw/zinc/48/19/82/572481982.db2.gz UZUMQJWPMXFWAL-SNVBAGLBSA-N 0 0 184.283 1.429 10 30 ADEERN C[C@H](C#N)C(=O)N[C@H](C)c1ccco1 44822972 572482339 /nfs/dbraw/zinc/48/23/39/572482339.db2.gz AOHKAUJMHLAXMM-HTQZYQBOSA-N 0 0 192.218 1.616 10 30 ADEERN C=CCS(=O)(=O)NCCCCC 114453850 572482168 /nfs/dbraw/zinc/48/21/68/572482168.db2.gz JGBQJNLMDRQJHK-UHFFFAOYSA-N 0 0 191.296 1.282 10 30 ADEERN CC[C@@H]1CCC[C@H]2O[C@@H]12 114459326 572482198 /nfs/dbraw/zinc/48/21/98/572482198.db2.gz HEHBHCRLIYBRAN-PRJMDXOYSA-N 0 0 126.199 1.964 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N1CC[C@H](C)C1 44824064 572482265 /nfs/dbraw/zinc/48/22/65/572482265.db2.gz BQWMQDNCTSEECP-UWVGGRQHSA-N 0 0 194.278 1.651 10 30 ADEERN CNC(=O)[C@H](C#N)Cc1ccccc1 44808836 572482277 /nfs/dbraw/zinc/48/22/77/572482277.db2.gz SOCSALADONFUMK-JTQLQIEISA-N 0 0 188.230 1.115 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N1CC[C@@H](C)C1 44824063 572482322 /nfs/dbraw/zinc/48/23/22/572482322.db2.gz BQWMQDNCTSEECP-ZJUUUORDSA-N 0 0 194.278 1.651 10 30 ADEERN C#C[C@@H](C)N(C(=O)OCC)C(C)C 238263764 572482335 /nfs/dbraw/zinc/48/23/35/572482335.db2.gz HDKXBTJYICJVIP-SECBINFHSA-N 0 0 183.251 1.875 10 30 ADEERN Cc1cc(NC(=O)[C@@H](C)C#N)on1 44809068 572482558 /nfs/dbraw/zinc/48/25/58/572482558.db2.gz SVPYEWKGRHOYQQ-YFKPBYRVSA-N 0 0 179.179 1.081 10 30 ADEERN CC[C@@H](C#N)C(=O)Nc1cc(C)no1 44809060 572482573 /nfs/dbraw/zinc/48/25/73/572482573.db2.gz JSBARFILKUHGNZ-ZETCQYMHSA-N 0 0 193.206 1.471 10 30 ADEERN C#C[C@@H](NC(=O)[C@@H]1CC1(C)C)C(C)C 300910259 572482695 /nfs/dbraw/zinc/48/26/95/572482695.db2.gz LTSWORBLBACFQL-VHSXEESVSA-N 0 0 193.290 1.807 10 30 ADEERN CC[C@@H](CCCCO)[N@H+](C)CCC#N 238261704 572482701 /nfs/dbraw/zinc/48/27/01/572482701.db2.gz DEIYUKLYJOIOEN-NSHDSACASA-N 0 0 198.310 1.773 10 30 ADEERN C#CCC[C@@H](O)c1c(Cl)cnn1C 307325135 572482888 /nfs/dbraw/zinc/48/28/88/572482888.db2.gz ICZKCIBYZFQYCD-MRVPVSSYSA-N 0 0 198.653 1.520 10 30 ADEERN C#CCOc1c(C)cncc1C 307346841 572482914 /nfs/dbraw/zinc/48/29/14/572482914.db2.gz PKCRYZILAWISKU-UHFFFAOYSA-N 0 0 161.204 1.710 10 30 ADEERN CC[C@@](C#N)(CCCO)NC(C)C 402455712 572482998 /nfs/dbraw/zinc/48/29/98/572482998.db2.gz UZUMQJWPMXFWAL-JTQLQIEISA-N 0 0 184.283 1.429 10 30 ADEERN CCC[C@H](O)[C@@H]1O[C@@H]1CCC 238264015 572483034 /nfs/dbraw/zinc/48/30/34/572483034.db2.gz WNFZFUAKZFCPBY-YIZRAAEISA-N 0 0 158.241 1.715 10 30 ADEERN COc1c(C)cc(C=NN)cc1C 379419148 572483079 /nfs/dbraw/zinc/48/30/79/572483079.db2.gz XKKPQIURLADWAK-UHFFFAOYSA-N 0 0 178.235 1.605 10 30 ADEERN C#CCN1CCNc2cc(C)ccc21 76926735 572483414 /nfs/dbraw/zinc/48/34/14/572483414.db2.gz JCZNXZSYVYNELH-UHFFFAOYSA-N 0 0 186.258 1.860 10 30 ADEERN C=C(C)[C@H](NN)[C@@H]1CCOC[C@@H]1C 300982334 572483433 /nfs/dbraw/zinc/48/34/33/572483433.db2.gz IIEPPUIOMZJFRL-AEJSXWLSSA-N 0 0 184.283 1.067 10 30 ADEERN C#C[C@@H](O)c1cccc(F)c1C 307385660 572483713 /nfs/dbraw/zinc/48/37/13/572483713.db2.gz IOYDULCLVIPBOC-SNVBAGLBSA-N 0 0 164.179 1.801 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)NC(C)(C)C 44808692 572483728 /nfs/dbraw/zinc/48/37/28/572483728.db2.gz DWTNNKFSSKETCG-MRVPVSSYSA-N 0 0 182.267 1.697 10 30 ADEERN C[C@H](NC(=O)[C@H](C)C#N)c1ccco1 44822970 572483863 /nfs/dbraw/zinc/48/38/63/572483863.db2.gz AOHKAUJMHLAXMM-SFYZADRCSA-N 0 0 192.218 1.616 10 30 ADEERN C=C(C)[C@H](O)c1cc(OC)n(C)n1 300941875 572483963 /nfs/dbraw/zinc/48/39/63/572483963.db2.gz KGGDLHMDCXXNEH-VIFPVBQESA-N 0 0 182.223 1.038 10 30 ADEERN Cc1n[nH]c(C)c1NC(=O)[C@H](C)C#N 44823095 572483970 /nfs/dbraw/zinc/48/39/70/572483970.db2.gz CEZRDMOXVPRIKM-RXMQYKEDSA-N 0 0 192.222 1.125 10 30 ADEERN C#C[C@H](C(C)C)N1CCCOC1=O 300935494 572484027 /nfs/dbraw/zinc/48/40/27/572484027.db2.gz OFJQOZKCVOANSU-SECBINFHSA-N 0 0 181.235 1.487 10 30 ADEERN C=C(C)C(=O)O[C@@H](OC)C(C)C 90514739 572484052 /nfs/dbraw/zinc/48/40/52/572484052.db2.gz DUOYWYYFTMJWHO-SECBINFHSA-N 0 0 172.224 1.734 10 30 ADEERN CNC(=O)C1(C#N)CCCCCC1 44764558 572484071 /nfs/dbraw/zinc/48/40/71/572484071.db2.gz WQTJSQSPLJWNMS-UHFFFAOYSA-N 0 0 180.251 1.597 10 30 ADEERN C=C[C@H](OCC)[C@@H](O)CCC 238263841 572484100 /nfs/dbraw/zinc/48/41/00/572484100.db2.gz NRIFVGODPTWQLL-IUCAKERBSA-N 0 0 158.241 1.739 10 30 ADEERN C#C[C@@](C)(CC)Nc1ccnc(C)n1 307449597 572484175 /nfs/dbraw/zinc/48/41/75/572484175.db2.gz RATCFXVDTADVNI-NSHDSACASA-N 0 0 189.262 1.999 10 30 ADEERN C#CCSCc1ncccn1 307348905 572484183 /nfs/dbraw/zinc/48/41/83/572484183.db2.gz ODOLCLKCRMQSPB-UHFFFAOYSA-N 0 0 164.233 1.343 10 30 ADEERN 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QPBLLIMZVHUOAL-UHFFFAOYSA-N 0 0 192.203 1.373 10 30 ADEERN C=C(CO)[C@@H]1OC(=O)[C@@H](C)C[C@H]1C 307483933 572512291 /nfs/dbraw/zinc/51/22/91/572512291.db2.gz HWTWEMSVAIAWON-BKPPORCPSA-N 0 0 184.235 1.123 10 30 ADEERN CCOc1ccc2c(c1)OC/C2=N\O 62805448 572512321 /nfs/dbraw/zinc/51/23/21/572512321.db2.gz ZPTDUYXIXPSSHV-PKNBQFBNSA-N 0 0 193.202 1.656 10 30 ADEERN CC#CCN1CCc2ncccc21 307446270 572512356 /nfs/dbraw/zinc/51/23/56/572512356.db2.gz CWEZLKFHSRWYPE-UHFFFAOYSA-N 0 0 172.231 1.467 10 30 ADEERN C[C@@]1(CCn2cccc2)CO1 196491809 572512376 /nfs/dbraw/zinc/51/23/76/572512376.db2.gz CXLCFLRGTVWWEU-SECBINFHSA-N 0 0 151.209 1.667 10 30 ADEERN C=C[C@H](O)[C@@H](O)c1cccs1 307417254 572512383 /nfs/dbraw/zinc/51/23/83/572512383.db2.gz KPZZHGCBVXQSBK-POYBYMJQSA-N 0 0 170.233 1.328 10 30 ADEERN C=C[C@]1(O)CCC2=C[C@@H](O)CC[C@]21C 307496805 572512424 /nfs/dbraw/zinc/51/24/24/572512424.db2.gz JHWZTRSMPJWDLI-TUAOUCFPSA-N 0 0 194.274 1.785 10 30 ADEERN CC[C@@H](C(C)=O)[C@H](C)CC=O 238279691 572512483 /nfs/dbraw/zinc/51/24/83/572512483.db2.gz XSIULZQOCVSFDY-VXNVDRBHSA-N 0 0 156.225 1.827 10 30 ADEERN CCOCC[C@@H](CC=O)OCC 238279276 572512515 /nfs/dbraw/zinc/51/25/15/572512515.db2.gz QGAURDLUVUAVHA-SECBINFHSA-N 0 0 174.240 1.407 10 30 ADEERN N#CCOc1cccc2c1CC[C@H]2O 62800905 572512559 /nfs/dbraw/zinc/51/25/59/572512559.db2.gz FPQBMHXTHMFQAT-SNVBAGLBSA-N 0 0 189.214 1.569 10 30 ADEERN C#C[C@@H](O)c1ccnn1C(C)C 307434400 572512579 /nfs/dbraw/zinc/51/25/79/572512579.db2.gz LZZSTOHLQUSKME-SECBINFHSA-N 0 0 164.208 1.131 10 30 ADEERN C#CCCNC(=O)C(F)=C(C)C 307419227 572512702 /nfs/dbraw/zinc/51/27/02/572512702.db2.gz XSXTYVVBXBFDLQ-UHFFFAOYSA-N 0 0 169.199 1.389 10 30 ADEERN C[C@H](C#N)N[C@@H]1CC1(C)C 45119196 572512753 /nfs/dbraw/zinc/51/27/53/572512753.db2.gz JDNZNCXWPYELOE-RNFRBKRXSA-N 0 0 138.214 1.287 10 30 ADEERN CC#C[C@](C)(O)c1cccs1 307456350 572512762 /nfs/dbraw/zinc/51/27/62/572512762.db2.gz FUBKHFWKKBRBOI-VIFPVBQESA-N 0 0 166.245 1.979 10 30 ADEERN CC/C=C/C(=O)N[C@@H](C)CC#N 308045106 572512773 /nfs/dbraw/zinc/51/27/73/572512773.db2.gz PCNRGGPNYHKFQV-ZJELKQJVSA-N 0 0 166.224 1.371 10 30 ADEERN COC[C@@](C#N)(NC1CC1)C(C)C 87494646 572512779 /nfs/dbraw/zinc/51/27/79/572512779.db2.gz QCZYKBHXDHFSJX-SNVBAGLBSA-N 0 0 182.267 1.303 10 30 ADEERN C[C@]1(CCn2cccc2)CO1 196491801 572512868 /nfs/dbraw/zinc/51/28/68/572512868.db2.gz CXLCFLRGTVWWEU-VIFPVBQESA-N 0 0 151.209 1.667 10 30 ADEERN C=C1[C@H]2CC[C@@H](O)C[C@@H]12 307465072 572513051 /nfs/dbraw/zinc/51/30/51/572513051.db2.gz JBAPFNOPLLZHLK-PRJMDXOYSA-N 0 0 124.183 1.333 10 30 ADEERN CCC[C@@H]1O[C@]1(CCC)C(N)=O 238280388 572513174 /nfs/dbraw/zinc/51/31/74/572513174.db2.gz IQXVKFFVJNBNEQ-CBAPKCEASA-N 0 0 171.240 1.210 10 30 ADEERN CCN1C=CC=CC(=O)[C@@H]1C 196486871 572513182 /nfs/dbraw/zinc/51/31/82/572513182.db2.gz KQLPYESRDBGCIM-QMMMGPOBSA-N 0 0 151.209 1.349 10 30 ADEERN C=CC[C@@](O)(COC)C(C)C 87496628 572513190 /nfs/dbraw/zinc/51/31/90/572513190.db2.gz BLQNIBWVZULBEK-SECBINFHSA-N 0 0 158.241 1.596 10 30 ADEERN CCN1C=CC=CC(=O)[C@H]1C 196486880 572513199 /nfs/dbraw/zinc/51/31/99/572513199.db2.gz KQLPYESRDBGCIM-MRVPVSSYSA-N 0 0 151.209 1.349 10 30 ADEERN CC[C@H](C#N)N[C@H]1CC1(C)C 45119168 572513215 /nfs/dbraw/zinc/51/32/15/572513215.db2.gz DHIQEHZTPKPCSD-SFYZADRCSA-N 0 0 152.241 1.677 10 30 ADEERN CCN[C@@](C#N)(COC)C(C)C 87494635 572513217 /nfs/dbraw/zinc/51/32/17/572513217.db2.gz UXFHCILTWFZHJL-VIFPVBQESA-N 0 0 170.256 1.161 10 30 ADEERN C=CC(C)(C)Cn1cc[nH]c1=O 307454302 572513223 /nfs/dbraw/zinc/51/32/23/572513223.db2.gz WESSYRAULBHEAK-UHFFFAOYSA-N 0 0 166.224 1.389 10 30 ADEERN CC/C=C\C(=O)N[C@@H](C)CC#N 308045103 572513228 /nfs/dbraw/zinc/51/32/28/572513228.db2.gz PCNRGGPNYHKFQV-LGYSABEFSA-N 0 0 166.224 1.371 10 30 ADEERN CCCOC1=CC(=O)C(=O)C=C1 196490917 572513277 /nfs/dbraw/zinc/51/32/77/572513277.db2.gz MHMFNFLQRMZKHR-UHFFFAOYSA-N 0 0 166.176 1.005 10 30 ADEERN COC[C@@](C#N)(NC(C)C)C(C)C 87494643 572513301 /nfs/dbraw/zinc/51/33/01/572513301.db2.gz BPVLOGMZZUSLRF-SNVBAGLBSA-N 0 0 184.283 1.549 10 30 ADEERN CC(C)C[C@@H](O)[C@H](C)C#CC(C)(C)O 307425500 572513390 /nfs/dbraw/zinc/51/33/90/572513390.db2.gz OPDRQJBYPMWKCQ-GHMZBOCLSA-N 0 0 198.306 1.804 10 30 ADEERN COC[C@](C#N)(NC(C)C)C(C)C 87494641 572513406 /nfs/dbraw/zinc/51/34/06/572513406.db2.gz BPVLOGMZZUSLRF-JTQLQIEISA-N 0 0 184.283 1.549 10 30 ADEERN C=C(CO)[C@H]1C[C@H]1C 307425900 572513430 /nfs/dbraw/zinc/51/34/30/572513430.db2.gz WWLOGGVEHDPDIM-VDTYLAMSSA-N 0 0 112.172 1.191 10 30 ADEERN CNC(=O)C1(C(C)=NO)CCCC1 308045696 572513433 /nfs/dbraw/zinc/51/34/33/572513433.db2.gz GHCOMSHGCKKINK-UHFFFAOYSA-N 0 0 184.239 1.143 10 30 ADEERN CC[C@@H](C#N)N[C@H]1CC1(C)C 45119166 572513494 /nfs/dbraw/zinc/51/34/94/572513494.db2.gz DHIQEHZTPKPCSD-YUMQZZPRSA-N 0 0 152.241 1.677 10 30 ADEERN CC/C=C/C(=O)N[C@H](C)CC#N 308045105 572513519 /nfs/dbraw/zinc/51/35/19/572513519.db2.gz PCNRGGPNYHKFQV-WTSVBCDHSA-N 0 0 166.224 1.371 10 30 ADEERN C=C[C@@H]1CC=C(C)C[C@H]1C(=O)CO 307435275 572513524 /nfs/dbraw/zinc/51/35/24/572513524.db2.gz RVRVWIYDSCLKIO-NXEZZACHSA-N 0 0 180.247 1.706 10 30 ADEERN CO[C@@H]1OCCC[C@H]1[C@H](C)CC=O 308045528 572513348 /nfs/dbraw/zinc/51/33/48/572513348.db2.gz BBOAHJGYOHNTME-KXUCPTDWSA-N 0 0 186.251 1.611 10 30 ADEERN C=C1CCCC[C@H]1[C@H](CO)[C@@H](C)O 307458206 572513361 /nfs/dbraw/zinc/51/33/61/572513361.db2.gz DRZMORSWKMVPLG-GMTAPVOTSA-N 0 0 184.279 1.722 10 30 ADEERN C[C@@H](SC1CCCC1)/C(N)=N/O 62829721 572513363 /nfs/dbraw/zinc/51/33/63/572513363.db2.gz OASALFNDRKVTPW-ZCFIWIBFSA-N 0 0 188.296 1.797 10 30 ADEERN CCCON=CCCCO 307782985 572513560 /nfs/dbraw/zinc/51/35/60/572513560.db2.gz FENHCOMUXMNDOK-UHFFFAOYSA-N 0 0 145.202 1.171 10 30 ADEERN C[C@](N)(C#N)CSC1CCCC1 62830807 572513565 /nfs/dbraw/zinc/51/35/65/572513565.db2.gz WDCYIJBITZLIMH-VIFPVBQESA-N 0 0 184.308 1.903 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N[C@H]1CC1(C)C 45136821 572513600 /nfs/dbraw/zinc/51/36/00/572513600.db2.gz ROPQKWYZTNZQHA-IUCAKERBSA-N 0 0 194.278 1.697 10 30 ADEERN COC[C@](C#N)(NC1CC1)C(C)C 87494644 572513603 /nfs/dbraw/zinc/51/36/03/572513603.db2.gz QCZYKBHXDHFSJX-JTQLQIEISA-N 0 0 182.267 1.303 10 30 ADEERN CC#C[C@H](O)c1cccc(F)c1 307479235 572513659 /nfs/dbraw/zinc/51/36/59/572513659.db2.gz FSLZQYWOCBYSOR-JTQLQIEISA-N 0 0 164.179 1.882 10 30 ADEERN C#C[C@](O)(CC)[C@@H]1CC1(C)C 307492231 572513685 /nfs/dbraw/zinc/51/36/85/572513685.db2.gz GZBXMLZLVGJUQH-SCZZXKLOSA-N 0 0 152.237 1.807 10 30 ADEERN C=C([C@@H](O)[C@H](O)CC)C(C)(C)C 238279538 572513735 /nfs/dbraw/zinc/51/37/35/572513735.db2.gz RBQRSRKPXRSHFN-RKDXNWHRSA-N 0 0 172.268 1.721 10 30 ADEERN C[C@H](C#N)S(=O)(=O)C1CCCC1 62829962 572513778 /nfs/dbraw/zinc/51/37/78/572513778.db2.gz WDHGEZMHGGQCTQ-SSDOTTSWSA-N 0 0 187.264 1.256 10 30 ADEERN C=C[C@@H](O)C/C=C(/CC)COC 238280334 572515624 /nfs/dbraw/zinc/51/56/24/572515624.db2.gz YEMGJECJVKALFB-ABRRARGCSA-N 0 0 170.252 1.906 10 30 ADEERN N#CCS(=O)(=O)CC1CCCC1 62836344 572513805 /nfs/dbraw/zinc/51/38/05/572513805.db2.gz JFSSYDMVLVJBDE-UHFFFAOYSA-N 0 0 187.264 1.115 10 30 ADEERN C=CCN[C@@](C#N)(COC)C1CC1 87494834 572513863 /nfs/dbraw/zinc/51/38/63/572513863.db2.gz WIKPWBDMORLNSM-JTQLQIEISA-N 0 0 180.251 1.081 10 30 ADEERN C#CCC[C@@](O)(COC)C(C)C 87496249 572513877 /nfs/dbraw/zinc/51/38/77/572513877.db2.gz QHAHRQRWIZIURL-SNVBAGLBSA-N 0 0 170.252 1.433 10 30 ADEERN N#CCOc1cccc2c1CC[C@@H]2O 62800904 572513878 /nfs/dbraw/zinc/51/38/78/572513878.db2.gz FPQBMHXTHMFQAT-JTQLQIEISA-N 0 0 189.214 1.569 10 30 ADEERN O=C[C@@H](O)c1c[nH]c2ccc(F)cc12 74267891 572514026 /nfs/dbraw/zinc/51/40/26/572514026.db2.gz YHVIERXOZKDEJY-SNVBAGLBSA-N 0 0 193.177 1.539 10 30 ADEERN C#C[C@@](C)(CC)NC(=O)NC1CC1 307495561 572514253 /nfs/dbraw/zinc/51/42/53/572514253.db2.gz RNRBOTXGUXKKIN-JTQLQIEISA-N 0 0 180.251 1.250 10 30 ADEERN O=C[C@H](O)c1c[nH]c2cccc(F)c12 74267895 572514262 /nfs/dbraw/zinc/51/42/62/572514262.db2.gz JBEPGNARYSMXEN-VIFPVBQESA-N 0 0 193.177 1.539 10 30 ADEERN C=C[C@](C)(C=O)[C@H]1CCC[C@H]1C=O 308047235 572514292 /nfs/dbraw/zinc/51/42/92/572514292.db2.gz HNHJEOFASZIMFM-GARJFASQSA-N 0 0 180.247 1.993 10 30 ADEERN C[C@@H](C#N)S(=O)(=O)C1CCCC1 62829961 572514299 /nfs/dbraw/zinc/51/42/99/572514299.db2.gz WDHGEZMHGGQCTQ-ZETCQYMHSA-N 0 0 187.264 1.256 10 30 ADEERN C=CCC[C@H](O)[C@@H]1O[C@@H]1CC=C 308051334 572514531 /nfs/dbraw/zinc/51/45/31/572514531.db2.gz SEFHNMBBOXLWKM-AEJSXWLSSA-N 0 0 168.236 1.657 10 30 ADEERN C=C[C@@H](NN)c1cnc(C)cc1C 307470073 572514563 /nfs/dbraw/zinc/51/45/63/572514563.db2.gz NVSDIOQBMRTYID-SNVBAGLBSA-N 0 0 177.251 1.389 10 30 ADEERN C=C[C@](C)(C=O)[C@@H]1CCC[C@H]1C=O 308047236 572514570 /nfs/dbraw/zinc/51/45/70/572514570.db2.gz HNHJEOFASZIMFM-HBNTYKKESA-N 0 0 180.247 1.993 10 30 ADEERN O=C[C@H](O)c1c[nH]c2c(F)cccc12 74267889 572514618 /nfs/dbraw/zinc/51/46/18/572514618.db2.gz QEFPWCXKZROFMX-VIFPVBQESA-N 0 0 193.177 1.539 10 30 ADEERN C#CCN(CC=C)C(=O)CCC 308051173 572514725 /nfs/dbraw/zinc/51/47/25/572514725.db2.gz SBXSESSGRDTJGK-UHFFFAOYSA-N 0 0 165.236 1.434 10 30 ADEERN C=C[C@H]1[C@@H]2[C@@H](O)CC(C)(C)[C@@H]21 307406983 572514757 /nfs/dbraw/zinc/51/47/57/572514757.db2.gz GLWXNPQIFPOLDB-RBXMUDONSA-N 0 0 152.237 1.825 10 30 ADEERN C#C[C@@H](C)N(C)c1nc(C)co1 307472161 572514779 /nfs/dbraw/zinc/51/47/79/572514779.db2.gz AJWQITIOKLJUSM-MRVPVSSYSA-N 0 0 164.208 1.441 10 30 ADEERN C[C@@H](C=NO)N(C)Cc1ccncc1 714477146 572514805 /nfs/dbraw/zinc/51/48/05/572514805.db2.gz AHMDFQFYNNSMMM-VIFPVBQESA-N 0 0 193.250 1.362 10 30 ADEERN C[C@@](N)(C#N)CSC1CCCC1 62830808 572514939 /nfs/dbraw/zinc/51/49/39/572514939.db2.gz WDCYIJBITZLIMH-SECBINFHSA-N 0 0 184.308 1.903 10 30 ADEERN CC[C@@](C)(O)C#CCc1cccnc1 307476982 572514989 /nfs/dbraw/zinc/51/49/89/572514989.db2.gz CPBRCTZFXGCOEL-GFCCVEGCSA-N 0 0 189.258 1.789 10 30 ADEERN C=CCN[C@](C#N)(COC)C(C)C 87494832 572515002 /nfs/dbraw/zinc/51/50/02/572515002.db2.gz JATLWAPDKSVKDA-SNVBAGLBSA-N 0 0 182.267 1.327 10 30 ADEERN CCn1cnc(C#CC(C)(C)O)c1 307488770 572515225 /nfs/dbraw/zinc/51/52/25/572515225.db2.gz DNVORTKCFKPUOH-UHFFFAOYSA-N 0 0 178.235 1.025 10 30 ADEERN C=CCC[C@H](O)[C@@H]1O[C@H]1CC=C 308051340 572515187 /nfs/dbraw/zinc/51/51/87/572515187.db2.gz SEFHNMBBOXLWKM-GUBZILKMSA-N 0 0 168.236 1.657 10 30 ADEERN C#Cc1nnc(-c2ccccn2)s1 307458362 572515206 /nfs/dbraw/zinc/51/52/06/572515206.db2.gz DVJVLSKBUJYWKU-UHFFFAOYSA-N 0 0 187.227 1.581 10 30 ADEERN CCC(C)(C)C=Nn1cncn1 308047402 572515217 /nfs/dbraw/zinc/51/52/17/572515217.db2.gz QCGRHQOZNFJDEM-UHFFFAOYSA-N 0 0 166.228 1.548 10 30 ADEERN C=C[C@H](O)C/C=C(/CC)COC 238280322 572515311 /nfs/dbraw/zinc/51/53/11/572515311.db2.gz YEMGJECJVKALFB-MBACFSSFSA-N 0 0 170.252 1.906 10 30 ADEERN C=CCC[C@]1(O)CCOC[C@H]1C 307401733 572515325 /nfs/dbraw/zinc/51/53/25/572515325.db2.gz JCELTSTVJFNYIX-ZJUUUORDSA-N 0 0 170.252 1.740 10 30 ADEERN C#CCON[C@@H]1CC(C)(C)C[C@H]1C 307494324 572515351 /nfs/dbraw/zinc/51/53/51/572515351.db2.gz IQRNSPKEHYTYFZ-NXEZZACHSA-N 0 0 181.279 1.966 10 30 ADEERN C#CC(C)(C)N(C)C(=O)C=C(C)C 307465070 572515372 /nfs/dbraw/zinc/51/53/72/572515372.db2.gz CVRRAZISWFLFNC-UHFFFAOYSA-N 0 0 179.263 1.823 10 30 ADEERN C[C@H](SC1CCCC1)/C(N)=N/O 62829720 572515482 /nfs/dbraw/zinc/51/54/82/572515482.db2.gz OASALFNDRKVTPW-LURJTMIESA-N 0 0 188.296 1.797 10 30 ADEERN C=C(CO)[C@H]1CCC2(OCCO2)[C@@H]1C 307450188 572515485 /nfs/dbraw/zinc/51/54/85/572515485.db2.gz RGXRDLUNHGEYSN-NXEZZACHSA-N 0 0 198.262 1.324 10 30 ADEERN C=CCC[C@H](O)[C@H]1O[C@@H]1CC=C 308051344 572515540 /nfs/dbraw/zinc/51/55/40/572515540.db2.gz SEFHNMBBOXLWKM-IVZWLZJFSA-N 0 0 168.236 1.657 10 30 ADEERN C#CCn1cnc(-c2nccs2)n1 307402901 572515542 /nfs/dbraw/zinc/51/55/42/572515542.db2.gz IRECBFMGORVLKZ-UHFFFAOYSA-N 0 0 190.231 1.035 10 30 ADEERN C#CCONc1ccc(C#N)cc1F 307430633 572515596 /nfs/dbraw/zinc/51/55/96/572515596.db2.gz WPFZAQWCHXFYLC-UHFFFAOYSA-N 0 0 190.177 1.674 10 30 ADEERN C=CC(C)(C)CNc1n[nH]c(N)n1 307402479 572515600 /nfs/dbraw/zinc/51/56/00/572515600.db2.gz DPXAFRDCTSKHTE-UHFFFAOYSA-N 0 0 181.243 1.011 10 30 ADEERN C=CCC[C@H](O)[C@H]1O[C@H]1CC=C 308051348 572515763 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307449592 572516276 /nfs/dbraw/zinc/51/62/76/572516276.db2.gz RATCFXVDTADVNI-LLVKDONJSA-N 0 0 189.262 1.999 10 30 ADEERN C[C@H](CO)NN=CCCC1CC1 308051270 572516314 /nfs/dbraw/zinc/51/63/14/572516314.db2.gz SCYUBFFAPMNRIW-MRVPVSSYSA-N 0 0 170.256 1.133 10 30 ADEERN CCOc1ccc(C[C@H](C)C=O)cn1 238283110 572516397 /nfs/dbraw/zinc/51/63/97/572516397.db2.gz MZUKWBPJYUTISZ-VIFPVBQESA-N 0 0 193.246 1.858 10 30 ADEERN C=C1CC[C@H](CC(C)=O)[C@@]1(C)CO 307450306 572516430 /nfs/dbraw/zinc/51/64/30/572516430.db2.gz RKMHJNALTGEMHV-MNOVXSKESA-N 0 0 182.263 1.930 10 30 ADEERN C=CCN[C@@](C#N)(COC)C(C)C 87494830 572516432 /nfs/dbraw/zinc/51/64/32/572516432.db2.gz JATLWAPDKSVKDA-JTQLQIEISA-N 0 0 182.267 1.327 10 30 ADEERN CC#CC(=O)N(C)[C@H]1CC1(C)C 307437156 572516444 /nfs/dbraw/zinc/51/64/44/572516444.db2.gz LRORIYGHKFFAQK-QMMMGPOBSA-N 0 0 165.236 1.267 10 30 ADEERN CCOC(=O)C#CCCC[C@H](O)CC 238282861 572516725 /nfs/dbraw/zinc/51/67/25/572516725.db2.gz ZLLJQTYTQNEUIP-SNVBAGLBSA-N 0 0 198.262 1.494 10 30 ADEERN C=C(C)CCNc1nccc(N)n1 307428614 572516447 /nfs/dbraw/zinc/51/64/47/572516447.db2.gz UIRJTWPGQQISHM-UHFFFAOYSA-N 0 0 178.239 1.437 10 30 ADEERN C=C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C 307457957 572516456 /nfs/dbraw/zinc/51/64/56/572516456.db2.gz GPJHYNOTVRBZAZ-CSMHCCOUSA-N 0 0 172.224 1.073 10 30 ADEERN C#CC[C@]1(O)CCC1(C)C 307424031 572516493 /nfs/dbraw/zinc/51/64/93/572516493.db2.gz UXABOIWEVKEIHV-VIFPVBQESA-N 0 0 138.210 1.561 10 30 ADEERN CCN(C)N=C(C)c1cscn1 308047377 572516514 /nfs/dbraw/zinc/51/65/14/572516514.db2.gz QCAXRHYNAPUXAN-UHFFFAOYSA-N 0 0 183.280 1.819 10 30 ADEERN C=CCOC/C=C(\CC)C(=O)OC 84202790 572516538 /nfs/dbraw/zinc/51/65/38/572516538.db2.gz CUXUCLJSQIWNEN-RMKNXTFCSA-N 0 0 184.235 1.698 10 30 ADEERN C[C@H](C=NO)N(C)Cc1ccncc1 714477140 572516754 /nfs/dbraw/zinc/51/67/54/572516754.db2.gz AHMDFQFYNNSMMM-SECBINFHSA-N 0 0 193.250 1.362 10 30 ADEERN CCC[C@@H]1O[C@]1(C=O)CCC 238279932 572516758 /nfs/dbraw/zinc/51/67/58/572516758.db2.gz ZAWGBXFGNKYWAC-IUCAKERBSA-N 0 0 156.225 1.923 10 30 ADEERN C/C(=C/CO)CCCC#N 307784523 572516761 /nfs/dbraw/zinc/51/67/61/572516761.db2.gz FUBMRADQFBUKCN-YVMONPNESA-N 0 0 139.198 1.619 10 30 ADEERN CCO[C@H](C)O[C@H]1C=C[C@@H](CC=O)C1 238282862 572516768 /nfs/dbraw/zinc/51/67/68/572516768.db2.gz PTWQSJMEFMPGSQ-DCAQKATOSA-N 0 0 198.262 1.919 10 30 ADEERN C=CCO/C(C)=C\[C@H](O)CC 238282521 572516831 /nfs/dbraw/zinc/51/68/31/572516831.db2.gz NUZMWMXVCRUSAS-UFGYOYAJSA-N 0 0 156.225 1.864 10 30 ADEERN C=CC[C@@H](O)CCC#CC(=O)OCC 238282973 572516847 /nfs/dbraw/zinc/51/68/47/572516847.db2.gz OURODOQSENSQEX-SNVBAGLBSA-N 0 0 196.246 1.270 10 30 ADEERN CC(CCc1c[nH]cn1)=NO 307783925 572516862 /nfs/dbraw/zinc/51/68/62/572516862.db2.gz XXISMFQPNVJMCZ-UHFFFAOYSA-N 0 0 153.185 1.192 10 30 ADEERN C=C[C@H](C)[C@@H]1O[C@H](O)[C@H](C)[C@H]1C 307409891 572516870 /nfs/dbraw/zinc/51/68/70/572516870.db2.gz GAKSKFPBPOBDFV-MBXMOIHESA-N 0 0 170.252 1.798 10 30 ADEERN Cc1ccc(C#N)c(S(C)(=O)=O)c1 205188789 572516895 /nfs/dbraw/zinc/51/68/95/572516895.db2.gz VSCTZZNJHLJQFL-UHFFFAOYSA-N 0 0 195.243 1.270 10 30 ADEERN C#CCN(C)C(=O)c1cc(N)cs1 307496414 572516927 /nfs/dbraw/zinc/51/69/27/572516927.db2.gz JAFAUWSUFQGVKD-UHFFFAOYSA-N 0 0 194.259 1.036 10 30 ADEERN CCOC(=O)C#CCCCCC=O 238282652 572516942 /nfs/dbraw/zinc/51/69/42/572516942.db2.gz XPBWGQALXAZNSF-UHFFFAOYSA-N 0 0 182.219 1.312 10 30 ADEERN C=C[C@@](CC=O)(C(=O)OCC)C(C)C 238282719 572516948 /nfs/dbraw/zinc/51/69/48/572516948.db2.gz FVGNYTUYPNNAIF-NSHDSACASA-N 0 0 198.262 1.967 10 30 ADEERN CC[C@H](C)OC(=O)CCCC=O 238284939 572522604 /nfs/dbraw/zinc/52/26/04/572522604.db2.gz IUBSNMMEIIKQKJ-QMMMGPOBSA-N 0 0 172.224 1.697 10 30 ADEERN C#CC[C@@](C=C)(CC=O)C(=O)OCC 238282738 572517000 /nfs/dbraw/zinc/51/70/00/572517000.db2.gz BWSFPWDXPWYLTI-NSHDSACASA-N 0 0 194.230 1.334 10 30 ADEERN CCC[C@@H]1O[C@@]1(C=O)CCC 238280402 572517006 /nfs/dbraw/zinc/51/70/06/572517006.db2.gz ZAWGBXFGNKYWAC-DTWKUNHWSA-N 0 0 156.225 1.923 10 30 ADEERN CC[C@@H](C)OC[C@@](C)(N)C#N 45213900 572517027 /nfs/dbraw/zinc/51/70/27/572517027.db2.gz UIDPNXKALYYRGQ-SFYZADRCSA-N 0 0 156.229 1.042 10 30 ADEERN CCO[C@H](C)OC1(C=O)CC1 238281245 572517029 /nfs/dbraw/zinc/51/70/29/572517029.db2.gz DAHBCYHDHQFGGH-ZETCQYMHSA-N 0 0 158.197 1.117 10 30 ADEERN CCSCC[C@H](C#N)NC(C)=O 238283390 572517037 /nfs/dbraw/zinc/51/70/37/572517037.db2.gz OHKCUCQPYZCDOM-MRVPVSSYSA-N 0 0 186.280 1.158 10 30 ADEERN CSC[C@@](C)(C#N)NC1CC1 45220345 572517055 /nfs/dbraw/zinc/51/70/55/572517055.db2.gz PWMBKJWHWUGGIV-MRVPVSSYSA-N 0 0 170.281 1.384 10 30 ADEERN C=CCC(C#N)(C#N)CC(=O)NCC 238283407 572518541 /nfs/dbraw/zinc/51/85/41/572518541.db2.gz JLDPWGDRESSPJZ-UHFFFAOYSA-N 0 0 191.234 1.122 10 30 ADEERN CCOC(=O)C#CCC[C@H](O)CC 238282957 572517129 /nfs/dbraw/zinc/51/71/29/572517129.db2.gz IRQUDBWJIVKPHP-SECBINFHSA-N 0 0 184.235 1.104 10 30 ADEERN C=CCC(C)(C)CNC=O 307496918 572517396 /nfs/dbraw/zinc/51/73/96/572517396.db2.gz JRFJWAVAGVYJKT-UHFFFAOYSA-N 0 0 141.214 1.335 10 30 ADEERN C=C[C@@H](O)CCCC#CC(=O)OCC 238282847 572517424 /nfs/dbraw/zinc/51/74/24/572517424.db2.gz FXQWMBFGFTZJND-SNVBAGLBSA-N 0 0 196.246 1.270 10 30 ADEERN C=CC/C(=C/F)CO 307785231 572517450 /nfs/dbraw/zinc/51/74/50/572517450.db2.gz NUWDTEHJQFMEAW-XQRVVYSFSA-N 0 0 116.135 1.408 10 30 ADEERN C=C[C@H](O)CCCC#CC(=O)OCC 238282794 572517470 /nfs/dbraw/zinc/51/74/70/572517470.db2.gz FXQWMBFGFTZJND-JTQLQIEISA-N 0 0 196.246 1.270 10 30 ADEERN C=CC[C@@H](O)[C@@H](O)C#C[Si](C)(C)C 307466193 572517484 /nfs/dbraw/zinc/51/74/84/572517484.db2.gz ARJYPNQFAYUSGX-ZJUUUORDSA-N 0 0 198.338 1.165 10 30 ADEERN C#CCON[C@@H]1CCCC[C@@H]1C 307458348 572517523 /nfs/dbraw/zinc/51/75/23/572517523.db2.gz CAOVNSCHTMRHTN-VHSXEESVSA-N 0 0 167.252 1.720 10 30 ADEERN CCOc1ccc(C[C@@H](C)C=O)cn1 238282722 572517542 /nfs/dbraw/zinc/51/75/42/572517542.db2.gz MZUKWBPJYUTISZ-SECBINFHSA-N 0 0 193.246 1.858 10 30 ADEERN CCOC(=O)C#CCC[C@@H](O)CC 238282914 572517694 /nfs/dbraw/zinc/51/76/94/572517694.db2.gz IRQUDBWJIVKPHP-VIFPVBQESA-N 0 0 184.235 1.104 10 30 ADEERN CCO[C@H](C)O[C@H](CC)[C@@H](C)C=O 238283116 572517713 /nfs/dbraw/zinc/51/77/13/572517713.db2.gz IIDFCINCZNFBQP-LPEHRKFASA-N 0 0 188.267 1.999 10 30 ADEERN CSC[C@@](C)(C#N)NC(C)C 45220336 572517759 /nfs/dbraw/zinc/51/77/59/572517759.db2.gz BRWHJJPDLZQASN-MRVPVSSYSA-N 0 0 172.297 1.630 10 30 ADEERN CCOC(=O)C#CCCCCCC=O 238282670 572517832 /nfs/dbraw/zinc/51/78/32/572517832.db2.gz OFTXHXJFKYKRKJ-UHFFFAOYSA-N 0 0 196.246 1.702 10 30 ADEERN Cc1cc(CN(C)CCC#N)n(C)n1 84244943 572517859 /nfs/dbraw/zinc/51/78/59/572517859.db2.gz LKXDOVITLCOJLS-UHFFFAOYSA-N 0 0 192.266 1.074 10 30 ADEERN CCO[C@H](C)O[C@@H]1C=C[C@@H](CC=O)C1 238283211 572517895 /nfs/dbraw/zinc/51/78/95/572517895.db2.gz PTWQSJMEFMPGSQ-GARJFASQSA-N 0 0 198.262 1.919 10 30 ADEERN CNC(=O)O/C=C1\CCCCC1=O 308050265 572517925 /nfs/dbraw/zinc/51/79/25/572517925.db2.gz KNXMASDFVURKPF-VOTSOKGWSA-N 0 0 183.207 1.369 10 30 ADEERN C=CCC[C@@H]([NH3+])[C@@H](CC)C(=O)[O-] 238280620 572517987 /nfs/dbraw/zinc/51/79/87/572517987.db2.gz BMJLQUGIMWZXJQ-HTQZYQBOSA-N 0 0 171.240 1.391 10 30 ADEERN C#Cc1cnc(C)c(C)c1 307447829 572518544 /nfs/dbraw/zinc/51/85/44/572518544.db2.gz QCXCLRBQCSFKMC-UHFFFAOYSA-N 0 0 131.178 1.680 10 30 ADEERN CC/C(=C\C(=O)NC)N=C(C)OC 308050307 572518003 /nfs/dbraw/zinc/51/80/03/572518003.db2.gz KTGOZTDWBVSHNA-BEQOJEFOSA-N 0 0 184.239 1.091 10 30 ADEERN C#CC[C@@H](/C=C/C(=O)OCC)CCO 238280934 572518010 /nfs/dbraw/zinc/51/80/10/572518010.db2.gz KWUQHLWACBJZSN-FGEFZZPRSA-N 0 0 196.246 1.128 10 30 ADEERN C=CC[C@H](O)CCC#CC(=O)OCC 238282932 572518026 /nfs/dbraw/zinc/51/80/26/572518026.db2.gz OURODOQSENSQEX-JTQLQIEISA-N 0 0 196.246 1.270 10 30 ADEERN C#CCC[NH2+]Cc1cc(CC)nn1C 84244636 572518106 /nfs/dbraw/zinc/51/81/06/572518106.db2.gz TZXCHPSUGFHGSB-UHFFFAOYSA-N 0 0 191.278 1.095 10 30 ADEERN C=C[C@H](NN)c1cccc(F)c1C 307455476 572518227 /nfs/dbraw/zinc/51/82/27/572518227.db2.gz CMFDKMUHMICXBS-JTQLQIEISA-N 0 0 180.226 1.825 10 30 ADEERN CCOC(=O)C#CCCC[C@@H](O)CC 238282817 572518263 /nfs/dbraw/zinc/51/82/63/572518263.db2.gz ZLLJQTYTQNEUIP-JTQLQIEISA-N 0 0 198.262 1.494 10 30 ADEERN CCOC(=O)/C=C/[C@@H](C)[C@H](C)CC=O 238280872 572518292 /nfs/dbraw/zinc/51/82/92/572518292.db2.gz WSABNPXMHNUOFL-GMCFVEKCSA-N 0 0 198.262 1.967 10 30 ADEERN CC[C@H](C)OC[C@@](C)(N)C#N 45213903 572518317 /nfs/dbraw/zinc/51/83/17/572518317.db2.gz UIDPNXKALYYRGQ-YUMQZZPRSA-N 0 0 156.229 1.042 10 30 ADEERN C[C@H](C#N)COC(=O)C(C)(C)C 308050734 572518327 /nfs/dbraw/zinc/51/83/27/572518327.db2.gz RXPGRONXGHISKD-SSDOTTSWSA-N 0 0 169.224 1.735 10 30 ADEERN C=C1C[C@H](C)n2ccnc21 307480876 572518332 /nfs/dbraw/zinc/51/83/32/572518332.db2.gz KLVJSOATFOVJIR-ZETCQYMHSA-N 0 0 134.182 1.861 10 30 ADEERN C=C[C@@H](O)[C@@H]1C[C@H](C)OC(C)(C)O1 307478525 572518340 /nfs/dbraw/zinc/51/83/40/572518340.db2.gz WHSVUPRKMBPBOG-YIZRAAEISA-N 0 0 186.251 1.463 10 30 ADEERN CCSC[C@@](C)(C#N)NC 45216765 572518605 /nfs/dbraw/zinc/51/86/05/572518605.db2.gz 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/nfs/dbraw/zinc/51/89/45/572518945.db2.gz PQCURRSYKQUQRZ-LLVKDONJSA-N 0 0 189.262 1.999 10 30 ADEERN Cc1ccc(Cl)c(C#CCO)c1 307436890 572518969 /nfs/dbraw/zinc/51/89/69/572518969.db2.gz PVEMXGKMKSINMG-UHFFFAOYSA-N 0 0 180.634 1.992 10 30 ADEERN CCN[C@](C)(C#N)CSC 45220324 572518971 /nfs/dbraw/zinc/51/89/71/572518971.db2.gz YVFMCGPNPNGDNG-SSDOTTSWSA-N 0 0 158.270 1.241 10 30 ADEERN CC[C@H](C)OC[C@](C)(N)C#N 45213897 572518982 /nfs/dbraw/zinc/51/89/82/572518982.db2.gz UIDPNXKALYYRGQ-JGVFFNPUSA-N 0 0 156.229 1.042 10 30 ADEERN C=CCSCC(=O)N[C@H](C)C=C 308049633 572518999 /nfs/dbraw/zinc/51/89/99/572518999.db2.gz RKPWSVUNKTXURZ-MRVPVSSYSA-N 0 0 185.292 1.596 10 30 ADEERN CC(=NO)C(=NN)c1ccccc1 308050947 572519008 /nfs/dbraw/zinc/51/90/08/572519008.db2.gz CTBQKRARXDRYNL-UHFFFAOYSA-N 0 0 177.207 1.200 10 30 ADEERN C=C[C@@H](O)c1nccn1CC 307481177 572519015 /nfs/dbraw/zinc/51/90/15/572519015.db2.gz HGEFXYLCNIWZGE-SSDOTTSWSA-N 0 0 152.197 1.122 10 30 ADEERN C#C[C@H](O)C1CC(F)(F)C1 307432671 572519017 /nfs/dbraw/zinc/51/90/17/572519017.db2.gz ZTAGEWDVKKUWSJ-LURJTMIESA-N 0 0 146.136 1.026 10 30 ADEERN CCOC(=O)C#CCCCCCO 238282705 572519081 /nfs/dbraw/zinc/51/90/81/572519081.db2.gz ORBWCXCOISHPFJ-UHFFFAOYSA-N 0 0 184.235 1.106 10 30 ADEERN C=CC(C)(C)CNc1ncc[nH]c1=O 307401568 572519087 /nfs/dbraw/zinc/51/90/87/572519087.db2.gz AMRLJLRVZAIXSS-UHFFFAOYSA-N 0 0 193.250 1.806 10 30 ADEERN C#CCON[C@H]1CC(C)(C)C[C@@H]1C 307494325 572519725 /nfs/dbraw/zinc/51/97/25/572519725.db2.gz IQRNSPKEHYTYFZ-UWVGGRQHSA-N 0 0 181.279 1.966 10 30 ADEERN C#C[C@@H](CC)NC(=O)C1=CCCC1 307419140 572519116 /nfs/dbraw/zinc/51/91/16/572519116.db2.gz GVTIUWXGFBQIDP-JTQLQIEISA-N 0 0 177.247 1.625 10 30 ADEERN CCC[C@@H]1O[C@@]1(CCC)C(N)=O 238279915 572519130 /nfs/dbraw/zinc/51/91/30/572519130.db2.gz IQXVKFFVJNBNEQ-IONNQARKSA-N 0 0 171.240 1.210 10 30 ADEERN C[C@@H](C#N)N(C)[C@@H](C)C1CC1 53674216 572519146 /nfs/dbraw/zinc/51/91/46/572519146.db2.gz BKXPLFPIJFZCRQ-YUMQZZPRSA-N 0 0 152.241 1.629 10 30 ADEERN C#CCCSCC=C 307459175 572519179 /nfs/dbraw/zinc/51/91/79/572519179.db2.gz DPBSLUABNHOJDT-UHFFFAOYSA-N 0 0 126.224 1.929 10 30 ADEERN CCOC(=O)C#CCCC[C@H](C)O 238282832 572519196 /nfs/dbraw/zinc/51/91/96/572519196.db2.gz VFWASJZPHOZXFY-VIFPVBQESA-N 0 0 184.235 1.104 10 30 ADEERN C=C(C)[C@H]1C[C@H](O)[C@H](C)C[C@H]1O 307455668 572519236 /nfs/dbraw/zinc/51/92/36/572519236.db2.gz XNHLVJXHZBLCCI-DOLQZWNJSA-N 0 0 170.252 1.330 10 30 ADEERN C=CC[NH2+]Cc1cc(CC)nn1C 84243542 572519242 /nfs/dbraw/zinc/51/92/42/572519242.db2.gz MBIPIJNDWWQDCA-UHFFFAOYSA-N 0 0 179.267 1.258 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1[C@H](O)[C@@H]2CCC[C@@H]12 307479196 572519243 /nfs/dbraw/zinc/51/92/43/572519243.db2.gz JBYOJBMQMDJCQS-MVCUBJFGSA-N 0 0 182.263 1.330 10 30 ADEERN C=CCSCC(=O)N[C@@H](C)C=C 308049640 572519251 /nfs/dbraw/zinc/51/92/51/572519251.db2.gz RKPWSVUNKTXURZ-QMMMGPOBSA-N 0 0 185.292 1.596 10 30 ADEERN C[C@@H](C1CC1)N(C)[C@H](C)C#N 53674219 572519279 /nfs/dbraw/zinc/51/92/79/572519279.db2.gz 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572519769 /nfs/dbraw/zinc/51/97/69/572519769.db2.gz CNZQVIVGATZADK-UHFFFAOYSA-N 0 0 192.218 1.238 10 30 ADEERN C#CC[NH2+]Cc1cc(CC)nn1CC 84243528 572519779 /nfs/dbraw/zinc/51/97/79/572519779.db2.gz DHPZQCCRCQZTOT-UHFFFAOYSA-N 0 0 191.278 1.188 10 30 ADEERN Cc1ccn(-c2ncc(C#N)cc2N)n1 235950301 572519834 /nfs/dbraw/zinc/51/98/34/572519834.db2.gz UIZLPXYMZMCHTL-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN C=C(C(=O)OCC)[C@@H](C)[C@@H](C)O 238286426 572519901 /nfs/dbraw/zinc/51/99/01/572519901.db2.gz KOOXTDRGHXYODE-HTRCEHHLSA-N 0 0 172.224 1.123 10 30 ADEERN C=C(CO)[C@H]1CCCC[C@@H]1O 307424583 572519937 /nfs/dbraw/zinc/51/99/37/572519937.db2.gz DNAJQUVHKIBROY-BDAKNGLRSA-N 0 0 156.225 1.086 10 30 ADEERN CSC[C@](C)(C#N)NC1CC1 45220342 572519972 /nfs/dbraw/zinc/51/99/72/572519972.db2.gz PWMBKJWHWUGGIV-QMMMGPOBSA-N 0 0 170.281 1.384 10 30 ADEERN CCN(CC#N)Cc1cc(C)nn1C 84244949 572519974 /nfs/dbraw/zinc/51/99/74/572519974.db2.gz GNFHLXUTYHXZJT-UHFFFAOYSA-N 0 0 192.266 1.074 10 30 ADEERN CSC[C@](C)(C#N)NC(C)C 45220339 572520005 /nfs/dbraw/zinc/52/00/05/572520005.db2.gz BRWHJJPDLZQASN-QMMMGPOBSA-N 0 0 172.297 1.630 10 30 ADEERN CC#CCN[C@H](C)c1cc(C)on1 307429384 572520067 /nfs/dbraw/zinc/52/00/67/572520067.db2.gz UDRWCTVOGOWGRO-SECBINFHSA-N 0 0 178.235 1.657 10 30 ADEERN C=C(C)CC(=O)N1CCS[C@@H](C)C1 307408562 572520079 /nfs/dbraw/zinc/52/00/79/572520079.db2.gz FDXDOGJWUNKUIS-VIFPVBQESA-N 0 0 199.319 1.917 10 30 ADEERN C=C(C)[C@@H]1CC[C@](O)(CO)[C@@H](C)C1 307498813 572520137 /nfs/dbraw/zinc/52/01/37/572520137.db2.gz SSBSDFDAQYWPPU-AXFHLTTASA-N 0 0 184.279 1.722 10 30 ADEERN C=CCO[C@@H]1CCC(=O)[C@H]1CC 238288120 572520162 /nfs/dbraw/zinc/52/01/62/572520162.db2.gz WWURGKMEHGASNJ-PSASIEDQSA-N 0 0 168.236 1.947 10 30 ADEERN C=CCN(C)C(=O)Nc1ncco1 307412954 572520236 /nfs/dbraw/zinc/52/02/36/572520236.db2.gz GZYNPJVONOMVPH-UHFFFAOYSA-N 0 0 181.195 1.324 10 30 ADEERN C=C(C[NH2+]C[C@H](C)C1CC1)C(=O)[O-] 235122510 572520341 /nfs/dbraw/zinc/52/03/41/572520341.db2.gz 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572520588 /nfs/dbraw/zinc/52/05/88/572520588.db2.gz RXPGRONXGHISKD-ZETCQYMHSA-N 0 0 169.224 1.735 10 30 ADEERN CN1CCN(C(C)(C)C)[C@H](CC#N)C1 250686557 572520591 /nfs/dbraw/zinc/52/05/91/572520591.db2.gz HBEMPWSQEOUJMF-SNVBAGLBSA-N 0 0 195.310 1.315 10 30 ADEERN CC[C@H](C)O[P@](C)(=O)CC=O 238287708 572520636 /nfs/dbraw/zinc/52/06/36/572520636.db2.gz FEMONEKPJLQSBR-CPCISQLKSA-N 0 0 178.168 1.908 10 30 ADEERN CCOC(=O)C(CCC#N)=C(C)NC 238284636 572520783 /nfs/dbraw/zinc/52/07/83/572520783.db2.gz OPLYEPLAWFVQSH-CMDGGOBGSA-N 0 0 196.250 1.347 10 30 ADEERN CCOC(=O)N[C@@H](C#N)CC(C)C 238284485 572520870 /nfs/dbraw/zinc/52/08/70/572520870.db2.gz ISBKYJPNMAFTAO-MRVPVSSYSA-N 0 0 184.239 1.671 10 30 ADEERN CCc1cc(CCC=O)n(C)n1 84267952 572520891 /nfs/dbraw/zinc/52/08/91/572520891.db2.gz TWPRUVVQQKLTCB-UHFFFAOYSA-N 0 0 166.224 1.114 10 30 ADEERN Cc1onc(-c2noc(C#N)n2)c1C 74275266 572520902 /nfs/dbraw/zinc/52/09/02/572520902.db2.gz OEQKAAONCOVVIP-UHFFFAOYSA-N 0 0 190.162 1.213 10 30 ADEERN 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/nfs/dbraw/zinc/52/18/74/572521874.db2.gz LYODJKFGANYQKL-UHFFFAOYSA-N 0 0 190.162 1.099 10 30 ADEERN C[C@@H]1OC[C@H](C#N)[C@H]1C 405673580 572521881 /nfs/dbraw/zinc/52/18/81/572521881.db2.gz RFEXWVDTOMIIOM-ACZMJKKPSA-N 0 0 125.171 1.181 10 30 ADEERN C[S@](=O)[C@H]1CCC[C@@H]1C#N 84266582 572521957 /nfs/dbraw/zinc/52/19/57/572521957.db2.gz OTUVUXSKLTZSHW-MATHAZKKSA-N 0 0 157.238 1.057 10 30 ADEERN CC[C@H](C)O[P@@](C)(=O)CC=O 238287659 572521976 /nfs/dbraw/zinc/52/19/76/572521976.db2.gz FEMONEKPJLQSBR-WRWORJQWSA-N 0 0 178.168 1.908 10 30 ADEERN Cc1cc(CCCC=O)n(C)n1 84268735 572522050 /nfs/dbraw/zinc/52/20/50/572522050.db2.gz LOAWLIPHZJMYHT-UHFFFAOYSA-N 0 0 166.224 1.250 10 30 ADEERN Cc1cc(-c2noc(CC#N)n2)no1 74275246 572522095 /nfs/dbraw/zinc/52/20/95/572522095.db2.gz RJSUIHBETCVFPE-UHFFFAOYSA-N 0 0 190.162 1.099 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1[C@H](O)[C@H]2CCC[C@H]21 307479199 572522270 /nfs/dbraw/zinc/52/22/70/572522270.db2.gz JBYOJBMQMDJCQS-NZHYYXIDSA-N 0 0 182.263 1.330 10 30 ADEERN CC[C@H](C#N)N1CC[C@@](C)(C(=O)[O-])C1 62935200 572522276 /nfs/dbraw/zinc/52/22/76/572522276.db2.gz CFKVWCNPVAYQNS-PSASIEDQSA-N 0 0 196.250 1.085 10 30 ADEERN C=C(CO)C[C@@H]1CCCCC[C@@H]1O 307400322 572522487 /nfs/dbraw/zinc/52/24/87/572522487.db2.gz APRVTQWSLBQSCP-QWRGUYRKSA-N 0 0 184.279 1.866 10 30 ADEERN C=CCO[C@H]1CCC(=O)[C@H]1CC 238284473 572522575 /nfs/dbraw/zinc/52/25/75/572522575.db2.gz WWURGKMEHGASNJ-SCZZXKLOSA-N 0 0 168.236 1.947 10 30 ADEERN C=CCC[C@@]1(O)CCOC[C@@H]1C 307401729 572522678 /nfs/dbraw/zinc/52/26/78/572522678.db2.gz JCELTSTVJFNYIX-VHSXEESVSA-N 0 0 170.252 1.740 10 30 ADEERN C[S@](=O)[C@@H]1CCC[C@@H]1C#N 84266579 572522706 /nfs/dbraw/zinc/52/27/06/572522706.db2.gz OTUVUXSKLTZSHW-BRDIYROLSA-N 0 0 157.238 1.057 10 30 ADEERN Cc1cc(CC[C@@H](C)C=O)n(C)n1 84268774 572522785 /nfs/dbraw/zinc/52/27/85/572522785.db2.gz BFBGTBMSBNHDHS-MRVPVSSYSA-N 0 0 180.251 1.496 10 30 ADEERN CC#C[C@H](O)c1ccncc1C 307454807 572522814 /nfs/dbraw/zinc/52/28/14/572522814.db2.gz WQIRDRWVRKPOQN-JTQLQIEISA-N 0 0 161.204 1.447 10 30 ADEERN C#CCON=c1[nH]ccc2occc12 307477104 572522914 /nfs/dbraw/zinc/52/29/14/572522914.db2.gz LWNDVVCTVVMJTA-UHFFFAOYSA-N 0 0 188.186 1.805 10 30 ADEERN Cc1nc(-c2noc(C#N)n2)c(C)o1 74275268 572522994 /nfs/dbraw/zinc/52/29/94/572522994.db2.gz XZDFYKSQOINVNR-UHFFFAOYSA-N 0 0 190.162 1.213 10 30 ADEERN C#CCc1cc(F)ccn1 307437364 572523020 /nfs/dbraw/zinc/52/30/20/572523020.db2.gz RZJKJZNFHOCFSL-UHFFFAOYSA-N 0 0 135.141 1.396 10 30 ADEERN C[C@@H]1CCCC[C@@H]1[N@H+](C)C[C@H](N)C#N 45317598 572527754 /nfs/dbraw/zinc/52/77/54/572527754.db2.gz UMXPLBCHPFFLNP-MXWKQRLJSA-N 0 0 195.310 1.348 10 30 ADEERN CO[C@H](C)C(=O)C#Cc1ccccc1 307444226 572523029 /nfs/dbraw/zinc/52/30/29/572523029.db2.gz BTOADVNKYGOFTC-SNVBAGLBSA-N 0 0 188.226 1.642 10 30 ADEERN C[C@@H](CC#N)N(C)c1ccncc1N 63086817 572528211 /nfs/dbraw/zinc/52/82/11/572528211.db2.gz OTLVFLYGBILEKP-QMMMGPOBSA-N 0 0 190.250 1.402 10 30 ADEERN CCc1cc(CC[C@@H](C)C=O)n(C)n1 84268771 572523595 /nfs/dbraw/zinc/52/35/95/572523595.db2.gz JYWYQBNUJAFOIW-SECBINFHSA-N 0 0 194.278 1.750 10 30 ADEERN CCc1cc(CCCC=O)n(CC)n1 84268739 572523189 /nfs/dbraw/zinc/52/31/89/572523189.db2.gz UERARIXCOKGCKM-UHFFFAOYSA-N 0 0 194.278 1.987 10 30 ADEERN C/C=C(\C)C(=O)OCC#N 307788082 572523221 /nfs/dbraw/zinc/52/32/21/572523221.db2.gz OYKTZLMRVPIXLZ-ZZXKWVIFSA-N 0 0 139.154 1.019 10 30 ADEERN CCc1cc(CC=O)n(CC)n1 84263890 572523237 /nfs/dbraw/zinc/52/32/37/572523237.db2.gz OOYSQETZQNSCJK-UHFFFAOYSA-N 0 0 166.224 1.207 10 30 ADEERN C[C@@]1(Cn2cnc3ccccc32)CO1 45238288 572523271 /nfs/dbraw/zinc/52/32/71/572523271.db2.gz NLPLXNYSITWFEM-LLVKDONJSA-N 0 0 188.230 1.825 10 30 ADEERN C=C[C@@H]1C[C@@H]1[C@@H](C)CO 307417152 572523287 /nfs/dbraw/zinc/52/32/87/572523287.db2.gz LNXFVWFWWCJLLS-XLPZGREQSA-N 0 0 126.199 1.437 10 30 ADEERN Cc1conc1-c1nc(CC#N)no1 74275259 572523299 /nfs/dbraw/zinc/52/32/99/572523299.db2.gz CYJLWYYTGSOJHX-UHFFFAOYSA-N 0 0 190.162 1.099 10 30 ADEERN CCC[S@](=O)[C@H](CC)CC#N 84262041 572523322 /nfs/dbraw/zinc/52/33/22/572523322.db2.gz IVJGOTXFVWLDBW-LDYMZIIASA-N 0 0 173.281 1.837 10 30 ADEERN CCC[S@](=O)[C@@H](CC)CC#N 84262033 572523337 /nfs/dbraw/zinc/52/33/37/572523337.db2.gz IVJGOTXFVWLDBW-GZMMTYOYSA-N 0 0 173.281 1.837 10 30 ADEERN C#CCNC(=O)C(C)(C)C(=C)Cl 307439955 572523338 /nfs/dbraw/zinc/52/33/38/572523338.db2.gz WMROPAGSXLSQJX-UHFFFAOYSA-N 0 0 185.654 1.515 10 30 ADEERN CON=CCCSC 307786548 572523610 /nfs/dbraw/zinc/52/36/10/572523610.db2.gz PFHSZXXXJUOKEA-UHFFFAOYSA-N 0 0 133.216 1.372 10 30 ADEERN CCS/C=C\C=NNC(N)=S 307787706 572523404 /nfs/dbraw/zinc/52/34/04/572523404.db2.gz DLOVBLBNXYQSHC-FYKCMCNHSA-N 0 0 189.309 1.072 10 30 ADEERN CC(CC(C)C)=NOC(N)=O 307787852 572523563 /nfs/dbraw/zinc/52/35/63/572523563.db2.gz DPEDBUJNKGYQFU-UHFFFAOYSA-N 0 0 158.201 1.504 10 30 ADEERN C=C1CC[C@@]2(COC(C)(C)O2)[C@H]1CO 307474076 572523727 /nfs/dbraw/zinc/52/37/27/572523727.db2.gz SCHQVDKWEFZOMQ-GXSJLCMTSA-N 0 0 198.262 1.467 10 30 ADEERN CC[C@@](C)(O)C#Cc1ccncc1C 307403060 572523733 /nfs/dbraw/zinc/52/37/33/572523733.db2.gz KESYDQWEGHTUQM-GFCCVEGCSA-N 0 0 189.258 1.903 10 30 ADEERN C=CCc1ccc(CO)cn1 307452562 572523794 /nfs/dbraw/zinc/52/37/94/572523794.db2.gz WGWAXGGIDFYXIH-UHFFFAOYSA-N 0 0 149.193 1.302 10 30 ADEERN CCn1nc(C)cc1CC[C@@H](C)C=O 84268777 572523746 /nfs/dbraw/zinc/52/37/46/572523746.db2.gz KTUQGTUTMVOIGN-SECBINFHSA-N 0 0 194.278 1.979 10 30 ADEERN COC(C)(C)CC(C)N=N 307787944 572523783 /nfs/dbraw/zinc/52/37/83/572523783.db2.gz OVIRCVWLAGOOEA-UHFFFAOYSA-N 0 0 144.218 1.136 10 30 ADEERN CN(C)c1nccc(C#N)c1Cl 234288870 572523879 /nfs/dbraw/zinc/52/38/79/572523879.db2.gz AWBBAEWQZPSIKK-UHFFFAOYSA-N 0 0 181.626 1.673 10 30 ADEERN CSCCCN=NC1CC1 307788118 572524032 /nfs/dbraw/zinc/52/40/32/572524032.db2.gz OZGOPGZKIOJZGG-UHFFFAOYSA-N 0 0 158.270 1.477 10 30 ADEERN CCCCC(CC)N=N 307788052 572524089 /nfs/dbraw/zinc/52/40/89/572524089.db2.gz AKBJFPACWUIFPO-UHFFFAOYSA-N 0 0 128.219 1.901 10 30 ADEERN CC(CCC(F)(F)F)N=N 307787237 572524103 /nfs/dbraw/zinc/52/41/03/572524103.db2.gz OJOPANOKEKVGKK-UHFFFAOYSA-N 0 0 154.135 1.664 10 30 ADEERN Cc1cc(C#CCO)c(C)cc1F 307417475 572524115 /nfs/dbraw/zinc/52/41/15/572524115.db2.gz LUSRHHKWXWYVIA-UHFFFAOYSA-N 0 0 178.206 1.786 10 30 ADEERN CCCC=NNCCC 307788032 572524172 /nfs/dbraw/zinc/52/41/72/572524172.db2.gz AIRUFVHYFDRGLU-UHFFFAOYSA-N 0 0 128.219 1.772 10 30 ADEERN C(COC1CC1)C[C@@H]1CO1 713276419 572524233 /nfs/dbraw/zinc/52/42/33/572524233.db2.gz IMUDPLLDPMIDQA-MRVPVSSYSA-N 0 0 142.198 1.344 10 30 ADEERN N#C[C@@H](CN1CCCCC1)NC1CC1 45307452 572524238 /nfs/dbraw/zinc/52/42/38/572524238.db2.gz FBFKXQOWJZBNKP-NSHDSACASA-N 0 0 193.294 1.116 10 30 ADEERN C=CC[NH2+]C[C@@H]1CCCC[C@H]1C(=O)[O-] 84306835 572524262 /nfs/dbraw/zinc/52/42/62/572524262.db2.gz VXAFBTLATSBJIQ-VHSXEESVSA-N 0 0 197.278 1.653 10 30 ADEERN C[C@@H]1CCCC[C@]1(C#N)NCCO 53707671 572524597 /nfs/dbraw/zinc/52/45/97/572524597.db2.gz LYZXAEKHKKDNDK-NXEZZACHSA-N 0 0 182.267 1.041 10 30 ADEERN CC#CC(=O)N1CCC(F)(F)CC1 307441379 572524625 /nfs/dbraw/zinc/52/46/25/572524625.db2.gz ACTDWULNTRWMBZ-UHFFFAOYSA-N 0 0 187.189 1.267 10 30 ADEERN C=CC[NH2+]C[C@H]1CCCC[C@@H]1C(=O)[O-] 84306833 572524690 /nfs/dbraw/zinc/52/46/90/572524690.db2.gz VXAFBTLATSBJIQ-ZJUUUORDSA-N 0 0 197.278 1.653 10 30 ADEERN NC(=S)N=Cc1cccs1 307786930 572524743 /nfs/dbraw/zinc/52/47/43/572524743.db2.gz DPXOCOGMSBFBIG-UHFFFAOYSA-N 0 0 170.262 1.411 10 30 ADEERN C#C[C@@H](O)c1cc(C)nc(C)c1 307463624 572524761 /nfs/dbraw/zinc/52/47/61/572524761.db2.gz CCPCNWFGSDKTHW-SNVBAGLBSA-N 0 0 161.204 1.365 10 30 ADEERN C#CCC[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-] 84307196 572524772 /nfs/dbraw/zinc/52/47/72/572524772.db2.gz UIEFTJFRKNVOOK-NXEZZACHSA-N 0 0 195.262 1.100 10 30 ADEERN Cc1[nH]c2ccccc2c1[C@H](O)C=O 74276423 572524802 /nfs/dbraw/zinc/52/48/02/572524802.db2.gz ZCOJIRVMCGOBML-SNVBAGLBSA-N 0 0 189.214 1.709 10 30 ADEERN C=CCNC(=O)N(C)[Si](C)(C)C 238287529 572524863 /nfs/dbraw/zinc/52/48/63/572524863.db2.gz UZKODOISTYMRJK-UHFFFAOYSA-N 0 0 186.331 1.649 10 30 ADEERN C=C[C@H](C)N1CCO[C@H](C(F)F)C1 307450019 572524873 /nfs/dbraw/zinc/52/48/73/572524873.db2.gz BOIADQAEVQVGLZ-YUMQZZPRSA-N 0 0 191.221 1.527 10 30 ADEERN C=C(C)[C@H](O)[C@H]1[C@H]2CCC[C@H]2[C@H]1O 307479204 572524904 /nfs/dbraw/zinc/52/49/04/572524904.db2.gz JBYOJBMQMDJCQS-UNQZSWDGSA-N 0 0 182.263 1.330 10 30 ADEERN CCCCC(C)N=N 307787515 572524929 /nfs/dbraw/zinc/52/49/29/572524929.db2.gz PWNHCPBTYHHGJN-UHFFFAOYSA-N 0 0 114.192 1.511 10 30 ADEERN C=C(C)CC(=O)N1CCS[C@H](C)C1 307408559 572524975 /nfs/dbraw/zinc/52/49/75/572524975.db2.gz FDXDOGJWUNKUIS-SECBINFHSA-N 0 0 199.319 1.917 10 30 ADEERN C[C@@H]1CCC[C@@H](OC[C@H](N)C#N)C1 45323621 572524986 /nfs/dbraw/zinc/52/49/86/572524986.db2.gz ZRFFEDANTZRQGP-OPRDCNLKSA-N 0 0 182.267 1.433 10 30 ADEERN CN[C@H](C#N)CN1[C@H](C)CCC[C@H]1C 45307944 572525027 /nfs/dbraw/zinc/52/50/27/572525027.db2.gz LOHQSOANRPNZTC-GMTAPVOTSA-N 0 0 195.310 1.361 10 30 ADEERN C[C@@H]1CCCC[C@H]1[N@H+](C)C[C@H](N)C#N 45317605 572525049 /nfs/dbraw/zinc/52/50/49/572525049.db2.gz UMXPLBCHPFFLNP-GMTAPVOTSA-N 0 0 195.310 1.348 10 30 ADEERN C=C[C@H](O)C1=CC[C@H](O[C@@H](C)CC)O1 238287568 572525054 /nfs/dbraw/zinc/52/50/54/572525054.db2.gz DYGYIGPJBVEOMZ-ATZCPNFKSA-N 0 0 198.262 1.979 10 30 ADEERN C#CCCNc1noc(C2CC2)n1 307483553 572525089 /nfs/dbraw/zinc/52/50/89/572525089.db2.gz HUEDSZHBJJPWNO-UHFFFAOYSA-N 0 0 177.207 1.382 10 30 ADEERN Cc1cccc2[nH]cc([C@@H](O)C=O)c12 74276421 572525253 /nfs/dbraw/zinc/52/52/53/572525253.db2.gz VMDVPAPFWAHSIZ-JTQLQIEISA-N 0 0 189.214 1.709 10 30 ADEERN CCOC(=O)C(=CCC=O)C(C)=O 238287501 572525327 /nfs/dbraw/zinc/52/53/27/572525327.db2.gz GAQBIZIXTWRFKO-HLQBBKRNSA-N 0 0 184.191 1.137 10 30 ADEERN CC#CC[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-] 84307289 572525470 /nfs/dbraw/zinc/52/54/70/572525470.db2.gz QECROZDYUVLNLC-NXEZZACHSA-N 0 0 195.262 1.100 10 30 ADEERN C[C@@H]1CCCC[C@H]1OC[C@H](N)C#N 45325536 572525482 /nfs/dbraw/zinc/52/54/82/572525482.db2.gz AEHVJNJDELMXFH-OPRDCNLKSA-N 0 0 182.267 1.433 10 30 ADEERN C=C[C@H](O)C1=CC[C@@H](O[C@@H](C)CC)O1 238287145 572525502 /nfs/dbraw/zinc/52/55/02/572525502.db2.gz DYGYIGPJBVEOMZ-QXEWZRGKSA-N 0 0 198.262 1.979 10 30 ADEERN C#CC[NH2+]C[C@@H]1CCCC[C@H]1C(=O)[O-] 84306486 572525521 /nfs/dbraw/zinc/52/55/21/572525521.db2.gz RUVWPISAYDMRFH-VHSXEESVSA-N 0 0 195.262 1.100 10 30 ADEERN C[C@H](C#N)N[C@@H](CO)c1ccccc1 63001858 572525550 /nfs/dbraw/zinc/52/55/50/572525550.db2.gz KBYKZQPQCRALCF-KOLCDFICSA-N 0 0 190.246 1.222 10 30 ADEERN C=C=C(C(=O)OCC)C(C)(C)C=O 238287107 572525591 /nfs/dbraw/zinc/52/55/91/572525591.db2.gz JLUMQHMRHSKEGF-UHFFFAOYSA-N 0 0 182.219 1.486 10 30 ADEERN CCO[C@@H](C=O)CCCCOC 238287511 572525639 /nfs/dbraw/zinc/52/56/39/572525639.db2.gz OLOWBBMDDWJMCP-SECBINFHSA-N 0 0 174.240 1.407 10 30 ADEERN C=C(C)C[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-] 84307466 572525749 /nfs/dbraw/zinc/52/57/49/572525749.db2.gz MKQJIESOPNHYEC-VHSXEESVSA-N 0 0 197.278 1.653 10 30 ADEERN C(COC1CC1)C[C@H]1CO1 713276423 572525834 /nfs/dbraw/zinc/52/58/34/572525834.db2.gz IMUDPLLDPMIDQA-QMMMGPOBSA-N 0 0 142.198 1.344 10 30 ADEERN CCC(C)(C)OC[C@H](N)C#N 45324814 572525837 /nfs/dbraw/zinc/52/58/37/572525837.db2.gz DZSBCWOWTUZVDA-SSDOTTSWSA-N 0 0 156.229 1.042 10 30 ADEERN C[Si](C)(C)C#CC1=C[C@H](O)CC1 222245296 572525927 /nfs/dbraw/zinc/52/59/27/572525927.db2.gz TXOBWOBAIVXLOV-SNVBAGLBSA-N 0 0 180.323 1.948 10 30 ADEERN CC#CC[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-] 84307283 572525980 /nfs/dbraw/zinc/52/59/80/572525980.db2.gz QECROZDYUVLNLC-VHSXEESVSA-N 0 0 195.262 1.100 10 30 ADEERN Cc1cccc2[nH]cc([C@H](O)C=O)c12 74276418 572525992 /nfs/dbraw/zinc/52/59/92/572525992.db2.gz VMDVPAPFWAHSIZ-SNVBAGLBSA-N 0 0 189.214 1.709 10 30 ADEERN CC#CC[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84307279 572526035 /nfs/dbraw/zinc/52/60/35/572526035.db2.gz QECROZDYUVLNLC-UWVGGRQHSA-N 0 0 195.262 1.100 10 30 ADEERN CCS/C=C/C=NNC(N)=S 307787715 572526049 /nfs/dbraw/zinc/52/60/49/572526049.db2.gz DLOVBLBNXYQSHC-RISBOPBDSA-N 0 0 189.309 1.072 10 30 ADEERN C[C@H]1CCCC[C@]1(C#N)NCCO 53707673 572526160 /nfs/dbraw/zinc/52/61/60/572526160.db2.gz LYZXAEKHKKDNDK-VHSXEESVSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@H]1CCCC[C@@]1(C#N)NCCO 53707669 572526181 /nfs/dbraw/zinc/52/61/81/572526181.db2.gz LYZXAEKHKKDNDK-UWVGGRQHSA-N 0 0 182.267 1.041 10 30 ADEERN C=C(C)C[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-] 84307468 572526191 /nfs/dbraw/zinc/52/61/91/572526191.db2.gz MKQJIESOPNHYEC-NXEZZACHSA-N 0 0 197.278 1.653 10 30 ADEERN CCN[C@@H](C#N)Cn1cc(Cl)cn1 45322257 572526195 /nfs/dbraw/zinc/52/61/95/572526195.db2.gz UEEYVCPWWUCDPR-QMMMGPOBSA-N 0 0 198.657 1.038 10 30 ADEERN C=C(C)C[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84307461 572526210 /nfs/dbraw/zinc/52/62/10/572526210.db2.gz MKQJIESOPNHYEC-UWVGGRQHSA-N 0 0 197.278 1.653 10 30 ADEERN C[C@@H]1CCCC[C@@]1(C#N)NCCO 53707667 572526216 /nfs/dbraw/zinc/52/62/16/572526216.db2.gz LYZXAEKHKKDNDK-ZJUUUORDSA-N 0 0 182.267 1.041 10 30 ADEERN CCC(C#N)(CC)NCCCO 53708383 572526319 /nfs/dbraw/zinc/52/63/19/572526319.db2.gz ATLHFRHQLYNEIQ-UHFFFAOYSA-N 0 0 170.256 1.041 10 30 ADEERN C#CCC[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84307187 572526336 /nfs/dbraw/zinc/52/63/36/572526336.db2.gz UIEFTJFRKNVOOK-UWVGGRQHSA-N 0 0 195.262 1.100 10 30 ADEERN CN[C@H](C#N)CN1C[C@@H](C)C[C@H](C)C1 45306234 572526407 /nfs/dbraw/zinc/52/64/07/572526407.db2.gz VWZUPGVYJIFYQM-GARJFASQSA-N 0 0 195.310 1.076 10 30 ADEERN C[C@@H]1CCCC[C@@]1(C#N)NCCCO 53708453 572526415 /nfs/dbraw/zinc/52/64/15/572526415.db2.gz RQVGMGIUWRQKKM-MNOVXSKESA-N 0 0 196.294 1.431 10 30 ADEERN COc1cccc2c(CC=O)c[nH]c12 74276427 572526512 /nfs/dbraw/zinc/52/65/12/572526512.db2.gz IAKDTEVAQVVCBO-UHFFFAOYSA-N 0 0 189.214 1.918 10 30 ADEERN C=CC[NH2+]C[C@@H]1CCCC[C@@H]1C(=O)[O-] 84306829 572526625 /nfs/dbraw/zinc/52/66/25/572526625.db2.gz VXAFBTLATSBJIQ-UWVGGRQHSA-N 0 0 197.278 1.653 10 30 ADEERN C#CCCNC(=S)NC(C)(C)C 307414912 572526663 /nfs/dbraw/zinc/52/66/63/572526663.db2.gz UCGHPEVJPLFWHZ-UHFFFAOYSA-N 0 0 184.308 1.272 10 30 ADEERN Cc1[nH]c2ccccc2c1[C@@H](O)C=O 74276424 572526676 /nfs/dbraw/zinc/52/66/76/572526676.db2.gz ZCOJIRVMCGOBML-JTQLQIEISA-N 0 0 189.214 1.709 10 30 ADEERN Cc1cccc2c([C@H](O)C=O)c[nH]c12 74276414 572526763 /nfs/dbraw/zinc/52/67/63/572526763.db2.gz DATJPCKDRDATJY-SNVBAGLBSA-N 0 0 189.214 1.709 10 30 ADEERN CCN[C@H](C#N)COC(C)(C)C 45324402 572526772 /nfs/dbraw/zinc/52/67/72/572526772.db2.gz WTKSTBUZRVGVCB-MRVPVSSYSA-N 0 0 170.256 1.303 10 30 ADEERN C[C@@H]1CCC[C@H](OC[C@H](N)C#N)C1 45323616 572526793 /nfs/dbraw/zinc/52/67/93/572526793.db2.gz ZRFFEDANTZRQGP-BBBLOLIVSA-N 0 0 182.267 1.433 10 30 ADEERN C[C@H](C=O)N(C)c1ccc(F)cn1 714480115 572526845 /nfs/dbraw/zinc/52/68/45/572526845.db2.gz JWQOQCPPJKJOOX-SSDOTTSWSA-N 0 0 182.198 1.244 10 30 ADEERN CC[C@H](C=O)OP(=O)(OC)OC 238289199 572526865 /nfs/dbraw/zinc/52/68/65/572526865.db2.gz IIAUIPQMRMHWPW-ZCFIWIBFSA-N 0 0 196.139 1.381 10 30 ADEERN CCOC(=O)C(=O)C(C)=C(C)C 238289158 572526897 /nfs/dbraw/zinc/52/68/97/572526897.db2.gz IMFIVSPTVLNDMM-UHFFFAOYSA-N 0 0 170.208 1.475 10 30 ADEERN C[C@@H]1CCCC[C@@H]1OC[C@H](N)C#N 45325532 572526923 /nfs/dbraw/zinc/52/69/23/572526923.db2.gz AEHVJNJDELMXFH-BBBLOLIVSA-N 0 0 182.267 1.433 10 30 ADEERN C[C@H](C[NH+](C)C)N1CCC[C@@H](C#N)C1 713994700 572526992 /nfs/dbraw/zinc/52/69/92/572526992.db2.gz SPKDOQKCLDRYOB-MNOVXSKESA-N 0 0 195.310 1.172 10 30 ADEERN CC(C)Oc1ccccc1[C@@H](O)C=O 87511274 572527105 /nfs/dbraw/zinc/52/71/05/572527105.db2.gz RQSSKEHJFBAXRI-JTQLQIEISA-N 0 0 194.230 1.706 10 30 ADEERN C#CCC[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-] 84307192 572527210 /nfs/dbraw/zinc/52/72/10/572527210.db2.gz UIEFTJFRKNVOOK-VHSXEESVSA-N 0 0 195.262 1.100 10 30 ADEERN CC#CC[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-] 84307281 572527214 /nfs/dbraw/zinc/52/72/14/572527214.db2.gz QECROZDYUVLNLC-ZJUUUORDSA-N 0 0 195.262 1.100 10 30 ADEERN C=CC[C@](O)(COC)C1CC1 87497655 572527219 /nfs/dbraw/zinc/52/72/19/572527219.db2.gz PSITZPCXQRJJAJ-VIFPVBQESA-N 0 0 156.225 1.350 10 30 ADEERN CC1(C)CCc2n[nH]c(CC#N)c2C1 74275671 572527231 /nfs/dbraw/zinc/52/72/31/572527231.db2.gz NDRUMYYWZQUHBB-UHFFFAOYSA-N 0 0 189.262 1.991 10 30 ADEERN C#CCC[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-] 84307189 572527292 /nfs/dbraw/zinc/52/72/92/572527292.db2.gz UIEFTJFRKNVOOK-ZJUUUORDSA-N 0 0 195.262 1.100 10 30 ADEERN N#CCc1ncnc2ccsc12 63046436 572527303 /nfs/dbraw/zinc/52/73/03/572527303.db2.gz XXHUBTXUBWWGFH-UHFFFAOYSA-N 0 0 175.216 1.757 10 30 ADEERN N#CCCNCc1ccoc1 63046829 572527379 /nfs/dbraw/zinc/52/73/79/572527379.db2.gz IXQXPNUKFAOZJD-UHFFFAOYSA-N 0 0 150.181 1.283 10 30 ADEERN CO[C@@H]1CCC[C@]2(CC(=O)C=CO2)C1 234761291 572527512 /nfs/dbraw/zinc/52/75/12/572527512.db2.gz KYUBBCOEWHQPBR-MNOVXSKESA-N 0 0 196.246 1.817 10 30 ADEERN CCCc1cc(CC#N)ncn1 63046487 572527526 /nfs/dbraw/zinc/52/75/26/572527526.db2.gz YXBVOWGBANNZLV-UHFFFAOYSA-N 0 0 161.208 1.495 10 30 ADEERN Cc1cnc(C)c(CC#N)n1 63046470 572527533 /nfs/dbraw/zinc/52/75/33/572527533.db2.gz PHKUQPVAZQMRHP-UHFFFAOYSA-N 0 0 147.181 1.160 10 30 ADEERN CCC(C)(C)OC[C@@H](N)C#N 45324817 572527540 /nfs/dbraw/zinc/52/75/40/572527540.db2.gz DZSBCWOWTUZVDA-ZETCQYMHSA-N 0 0 156.229 1.042 10 30 ADEERN C#CC[NH2+]C[C@H]1CCCC[C@H]1C(=O)[O-] 84306489 572527547 /nfs/dbraw/zinc/52/75/47/572527547.db2.gz RUVWPISAYDMRFH-NXEZZACHSA-N 0 0 195.262 1.100 10 30 ADEERN CC1CCC(OC[C@H](N)C#N)CC1 45325766 572527551 /nfs/dbraw/zinc/52/75/51/572527551.db2.gz WRZAQAHRTYMEFT-HWOCKDDLSA-N 0 0 182.267 1.433 10 30 ADEERN CCC1CCC(C#N)(NCCO)CC1 53707625 572527608 /nfs/dbraw/zinc/52/76/08/572527608.db2.gz CUIJIPMWAQHVDG-UHFFFAOYSA-N 0 0 196.294 1.431 10 30 ADEERN C=CC[NH2+]C[C@H]1CCCC[C@H]1C(=O)[O-] 84306838 572527620 /nfs/dbraw/zinc/52/76/20/572527620.db2.gz VXAFBTLATSBJIQ-NXEZZACHSA-N 0 0 197.278 1.653 10 30 ADEERN C[C@@H]1CCC[C@@H](C)N1C[C@H](N)C#N 45307934 572527635 /nfs/dbraw/zinc/52/76/35/572527635.db2.gz LEYOFPIXFOTQTI-OPRDCNLKSA-N 0 0 181.283 1.100 10 30 ADEERN CN[C@H](C#N)CN1[C@@H](C)CCC[C@@H]1C 45307940 572527667 /nfs/dbraw/zinc/52/76/67/572527667.db2.gz LOHQSOANRPNZTC-GARJFASQSA-N 0 0 195.310 1.361 10 30 ADEERN CCCN[C@@H](C#N)COC(C)(C)C 45324411 572527675 /nfs/dbraw/zinc/52/76/75/572527675.db2.gz NNAXZNNPEAKICT-VIFPVBQESA-N 0 0 184.283 1.693 10 30 ADEERN CC1CCC(OC[C@@H](N)C#N)CC1 45325768 572527679 /nfs/dbraw/zinc/52/76/79/572527679.db2.gz WRZAQAHRTYMEFT-KYHHOPLUSA-N 0 0 182.267 1.433 10 30 ADEERN C[C@H](C[NH+](C)C)N1CCC[C@H](C#N)C1 713994699 572527709 /nfs/dbraw/zinc/52/77/09/572527709.db2.gz SPKDOQKCLDRYOB-GHMZBOCLSA-N 0 0 195.310 1.172 10 30 ADEERN C#CC[NH2+]C[C@@H]1CCCC[C@@H]1C(=O)[O-] 84306480 572527723 /nfs/dbraw/zinc/52/77/23/572527723.db2.gz RUVWPISAYDMRFH-UWVGGRQHSA-N 0 0 195.262 1.100 10 30 ADEERN CCc1cc(CC#N)ncn1 63046489 572527731 /nfs/dbraw/zinc/52/77/31/572527731.db2.gz NVCFANVQNNHUKV-UHFFFAOYSA-N 0 0 147.181 1.105 10 30 ADEERN C#CCC[C@@](O)(COC)C1CC1 87497285 572527857 /nfs/dbraw/zinc/52/78/57/572527857.db2.gz QRTAOHBIJVITPZ-SNVBAGLBSA-N 0 0 168.236 1.187 10 30 ADEERN C#CCC[C@](O)(COC)C1CC1 87497282 572527905 /nfs/dbraw/zinc/52/79/05/572527905.db2.gz QRTAOHBIJVITPZ-JTQLQIEISA-N 0 0 168.236 1.187 10 30 ADEERN Cc1ccc(-c2cn(CC=O)cn2)[nH]1 74276277 572527938 /nfs/dbraw/zinc/52/79/38/572527938.db2.gz OADVBRQUGSWSBY-UHFFFAOYSA-N 0 0 189.218 1.386 10 30 ADEERN CCCCSC[C@H](N)C#N 45332504 572528074 /nfs/dbraw/zinc/52/80/74/572528074.db2.gz LTSVKGAXRPMHJR-SSDOTTSWSA-N 0 0 158.270 1.371 10 30 ADEERN CCCCSC[C@@H](N)C#N 45332505 572528048 /nfs/dbraw/zinc/52/80/48/572528048.db2.gz LTSVKGAXRPMHJR-ZETCQYMHSA-N 0 0 158.270 1.371 10 30 ADEERN CC[C@H](C=O)S[C@@H](C=O)CC 238291406 572528065 /nfs/dbraw/zinc/52/80/65/572528065.db2.gz UIVMCCPNLSPNBQ-HTQZYQBOSA-N 0 0 174.265 1.675 10 30 ADEERN CC(C)C[C@H](O)[C@@H](C)C#CC(C)(C)O 307425502 572528091 /nfs/dbraw/zinc/52/80/91/572528091.db2.gz OPDRQJBYPMWKCQ-QWRGUYRKSA-N 0 0 198.306 1.804 10 30 ADEERN C=C1[C@@H]2CCCC[C@@H]2[C@@](C)(CO)[C@@H]1O 307483544 572528097 /nfs/dbraw/zinc/52/80/97/572528097.db2.gz HMXOITAWZVNUGK-NNYUYHANSA-N 0 0 196.290 1.722 10 30 ADEERN CCOC(=O)CN[C@H](C#N)CC(C)C 238289732 572528128 /nfs/dbraw/zinc/52/81/28/572528128.db2.gz HQVYGPOLYNOPED-VIFPVBQESA-N 0 0 198.266 1.077 10 30 ADEERN C[C@@H](C=O)N(C)c1ccc(F)cn1 714480118 572528185 /nfs/dbraw/zinc/52/81/85/572528185.db2.gz JWQOQCPPJKJOOX-ZETCQYMHSA-N 0 0 182.198 1.244 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@@H](C)CC 127758936 572528195 /nfs/dbraw/zinc/52/81/95/572528195.db2.gz XNXJKBCDKSTHGF-IUCAKERBSA-N 0 0 167.252 1.561 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@@H](C)CC 127759396 572528220 /nfs/dbraw/zinc/52/82/20/572528220.db2.gz XNXJKBCDKSTHGF-DTWKUNHWSA-N 0 0 167.252 1.561 10 30 ADEERN C[C@H](CC#N)N(C)c1ncccc1F 63096048 572528237 /nfs/dbraw/zinc/52/82/37/572528237.db2.gz NHMJWMHZAKCACU-MRVPVSSYSA-N 0 0 193.225 1.959 10 30 ADEERN C=C[C@H](O)/C(C)=C\C(=O)OCC 238292069 572528265 /nfs/dbraw/zinc/52/82/65/572528265.db2.gz FWBUPMLUXWMSAG-UAPHAKCISA-N 0 0 170.208 1.043 10 30 ADEERN C[C@@H](CC#N)N(C)c1ccccn1 63095915 572528268 /nfs/dbraw/zinc/52/82/68/572528268.db2.gz HFHBGHMQGGPBGM-VIFPVBQESA-N 0 0 175.235 1.820 10 30 ADEERN CC[C@@H]1O[C@@]1(Cl)[C@@H](O)OC(C)C 238291975 572528305 /nfs/dbraw/zinc/52/83/05/572528305.db2.gz VJKFRQTZIUKPFK-BIIVOSGPSA-N 0 0 194.658 1.474 10 30 ADEERN C=C[C@](C)(CC)O[C@@H](C)CO 238292824 572528385 /nfs/dbraw/zinc/52/83/85/572528385.db2.gz MVRPRLZDUPSQRQ-DTWKUNHWSA-N 0 0 158.241 1.739 10 30 ADEERN C=CC[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-] 84307629 572528467 /nfs/dbraw/zinc/52/84/67/572528467.db2.gz IPPRQLIVMSWIOU-RKDXNWHRSA-N 0 0 183.251 1.263 10 30 ADEERN N#CCc1c[nH]c([C@@H]2CCCOC2)n1 74272696 572528476 /nfs/dbraw/zinc/52/84/76/572528476.db2.gz CJJZJAVQFQWLFC-MRVPVSSYSA-N 0 0 191.234 1.370 10 30 ADEERN C=CCC(=O)NC[C@@H]1CCC[C@H]1CO 84314290 572528479 /nfs/dbraw/zinc/52/84/79/572528479.db2.gz RGURVXUKOZZGEH-UWVGGRQHSA-N 0 0 197.278 1.087 10 30 ADEERN CCOC/C=C\CS 90214196 572536449 /nfs/dbraw/zinc/53/64/49/572536449.db2.gz GRNLSZBSYRGXPT-ARJAWSKDSA-N 0 0 132.228 1.509 10 30 ADEERN C[C@H](C#N)C[NH2+]C[C@H]1CCC[C@@H]1CO 84315543 572528503 /nfs/dbraw/zinc/52/85/03/572528503.db2.gz QSGJFYAVPAXMAS-GMTAPVOTSA-N 0 0 196.294 1.144 10 30 ADEERN C=C[C@@H](O)/C(C)=C\C(=O)OCC 238292121 572528510 /nfs/dbraw/zinc/52/85/10/572528510.db2.gz FWBUPMLUXWMSAG-NFXKFNAJSA-N 0 0 170.208 1.043 10 30 ADEERN C[C@@H](CC#N)N(C)c1ccncn1 63095858 572528543 /nfs/dbraw/zinc/52/85/43/572528543.db2.gz AQYLMBCFQFBDAS-QMMMGPOBSA-N 0 0 176.223 1.215 10 30 ADEERN CC[C@H](C(C)=O)[C@@H](C)CC=O 238292060 572528550 /nfs/dbraw/zinc/52/85/50/572528550.db2.gz XSIULZQOCVSFDY-CBAPKCEASA-N 0 0 156.225 1.827 10 30 ADEERN CC[C@H](C=O)[C@H](C)OCOC 238291243 572528573 /nfs/dbraw/zinc/52/85/73/572528573.db2.gz DOSHRXHYOLSVMO-JGVFFNPUSA-N 0 0 160.213 1.221 10 30 ADEERN C=C(CO)[C@H]1C[C@@H]1C 307425898 572528640 /nfs/dbraw/zinc/52/86/40/572528640.db2.gz WWLOGGVEHDPDIM-FSPLSTOPSA-N 0 0 112.172 1.191 10 30 ADEERN CN1CCNc2ccc(F)c(C#N)c21 74273028 572528655 /nfs/dbraw/zinc/52/86/55/572528655.db2.gz KHAOEJCZCJMGGI-UHFFFAOYSA-N 0 0 191.209 1.559 10 30 ADEERN CC[C@@H]1O[C@]1(Cl)[C@@H](O)OC(C)C 238292735 572528682 /nfs/dbraw/zinc/52/86/82/572528682.db2.gz VJKFRQTZIUKPFK-FXQIFTODSA-N 0 0 194.658 1.474 10 30 ADEERN C[C@H](CC#N)N(C)c1ccc(F)cn1 63095856 572528669 /nfs/dbraw/zinc/52/86/69/572528669.db2.gz LFMIQQTUWVVRKG-MRVPVSSYSA-N 0 0 193.225 1.959 10 30 ADEERN C/C=C/C#C/C=C\CO 307789911 572528796 /nfs/dbraw/zinc/52/87/96/572528796.db2.gz AIXOXFAYRRMOHJ-OBJMPXFKSA-N 0 0 122.167 1.114 10 30 ADEERN C[C@@H](CC#N)N(C)C(=O)NC1CC1 63094852 572528810 /nfs/dbraw/zinc/52/88/10/572528810.db2.gz ORZWEIJDHBRDDH-ZETCQYMHSA-N 0 0 181.239 1.092 10 30 ADEERN C=C(COCCC)C(=O)OC 205108178 572528815 /nfs/dbraw/zinc/52/88/15/572528815.db2.gz OVZWLGCWEYISAY-UHFFFAOYSA-N 0 0 158.197 1.142 10 30 ADEERN C=C[C@H](C)N(C)[C@@H](C)CC#N 63095360 572528819 /nfs/dbraw/zinc/52/88/19/572528819.db2.gz FVRLMVATTWXALN-IUCAKERBSA-N 0 0 152.241 1.795 10 30 ADEERN CC#C[C@@H](O)c1cccc(F)c1 307479238 572528821 /nfs/dbraw/zinc/52/88/21/572528821.db2.gz FSLZQYWOCBYSOR-SNVBAGLBSA-N 0 0 164.179 1.882 10 30 ADEERN Cc1ccc(SC[C@@H](N)C#N)cc1 45363460 572528838 /nfs/dbraw/zinc/52/88/38/572528838.db2.gz IEWZIIPSMWXFIM-VIFPVBQESA-N 0 0 192.287 1.938 10 30 ADEERN CCOC1=CC(=O)C[C@@H]1OCC 238292880 572528868 /nfs/dbraw/zinc/52/88/68/572528868.db2.gz LFAIHBJWYQZACD-VIFPVBQESA-N 0 0 170.208 1.285 10 30 ADEERN CCC/C=C/C=NNC(N)=S 307793235 572538294 /nfs/dbraw/zinc/53/82/94/572538294.db2.gz IIBSIJPGBOTGIH-FJHBTXJBSA-N 0 0 171.269 1.162 10 30 ADEERN Cc1cc(C#N)ccc1C#C[C@H](C)O 307427218 572528912 /nfs/dbraw/zinc/52/89/12/572528912.db2.gz RFALQRLDBUYATA-JTQLQIEISA-N 0 0 185.226 1.599 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(N)=CC(=O)OCC 238292460 572528929 /nfs/dbraw/zinc/52/89/29/572528929.db2.gz NCNXAHVVXCEIJD-UUFMJPOISA-N 0 0 197.278 1.850 10 30 ADEERN CCOC(=O)O[C@H]1C=CC(=O)C1 238292511 572528934 /nfs/dbraw/zinc/52/89/34/572528934.db2.gz XOUXEZDBBOMHJP-ZETCQYMHSA-N 0 0 170.164 1.057 10 30 ADEERN Cc1coc(-c2nscc2C#N)n1 74272995 572528947 /nfs/dbraw/zinc/52/89/47/572528947.db2.gz GWUBJBLUIKNJOQ-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN CCOC(=O)N(C)[C@@H](C)CC#N 63094798 572528955 /nfs/dbraw/zinc/52/89/55/572528955.db2.gz FTEQVIMESNYGOR-ZETCQYMHSA-N 0 0 170.212 1.377 10 30 ADEERN CC#C[C@@H](O)C1(OC)CCCC1 307434390 572529052 /nfs/dbraw/zinc/52/90/52/572529052.db2.gz LZANVDQJTRSUSR-SECBINFHSA-N 0 0 168.236 1.330 10 30 ADEERN CC[C@@H](C)SC[C@H](N)C#N 45333531 572529073 /nfs/dbraw/zinc/52/90/73/572529073.db2.gz LIFTURRYJGARIV-RNFRBKRXSA-N 0 0 158.270 1.369 10 30 ADEERN C=C[C@](C)(CC)O[C@H](C)CO 238292846 572529074 /nfs/dbraw/zinc/52/90/74/572529074.db2.gz MVRPRLZDUPSQRQ-RKDXNWHRSA-N 0 0 158.241 1.739 10 30 ADEERN COC[C@](C#N)(C(C)C)N(C)C 87498180 572529075 /nfs/dbraw/zinc/52/90/75/572529075.db2.gz ZOJXAUHXURUETN-SECBINFHSA-N 0 0 170.256 1.113 10 30 ADEERN CCN(CC)[C@](C#N)(COC)C1CC1 87498195 572529088 /nfs/dbraw/zinc/52/90/88/572529088.db2.gz BDMCFXUMEXHIAR-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN C[C@H](CC#N)[NH2+]C[C@@H]1CCC[C@@H]1CO 84315817 572529098 /nfs/dbraw/zinc/52/90/98/572529098.db2.gz JYKWQGXJNVDYIN-OUAUKWLOSA-N 0 0 196.294 1.287 10 30 ADEERN Cc1csc(SC[C@H](N)C#N)n1 45365331 572529108 /nfs/dbraw/zinc/52/91/08/572529108.db2.gz XVLBJGFZAIOLHO-ZCFIWIBFSA-N 0 0 199.304 1.395 10 30 ADEERN Cc1c[nH]nc1-c1nsc(C#N)n1 74272964 572529119 /nfs/dbraw/zinc/52/91/19/572529119.db2.gz IXSUZBPIZUBNAC-UHFFFAOYSA-N 0 0 191.219 1.108 10 30 ADEERN C=C[C@@H](O)[C@H]([NH3+])c1ccc(CC)cc1 238291887 572529141 /nfs/dbraw/zinc/52/91/41/572529141.db2.gz MRXYBZQBFRILTE-VXGBXAGGSA-N 0 0 191.274 1.796 10 30 ADEERN CC[C@@H]1O[C@@H](C=O)CC=CCC1=O 238291283 572529149 /nfs/dbraw/zinc/52/91/49/572529149.db2.gz SSIVHANCDGSCAJ-SCZZXKLOSA-N 0 0 182.219 1.268 10 30 ADEERN Cc1cnoc1-c1cn(CC=O)cn1 74273476 572529160 /nfs/dbraw/zinc/52/91/60/572529160.db2.gz PGSNRFXWJVSRTR-UHFFFAOYSA-N 0 0 191.190 1.045 10 30 ADEERN C[C@H](CC#N)N(C)c1ccc(N)nc1 63086810 572529168 /nfs/dbraw/zinc/52/91/68/572529168.db2.gz RUCFGIGOUFEMRP-MRVPVSSYSA-N 0 0 190.250 1.402 10 30 ADEERN Cc1cnc(-c2nscc2C#N)o1 74273011 572529199 /nfs/dbraw/zinc/52/91/99/572529199.db2.gz MYYCMSXDISRIRB-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN N#CCc1cnc(-c2cscn2)o1 74272983 572529227 /nfs/dbraw/zinc/52/92/27/572529227.db2.gz CEVVWCHVXNIZOG-UHFFFAOYSA-N 0 0 191.215 1.864 10 30 ADEERN CCN(CC)[C@@](C#N)(COC)C(C)C 87498192 572529231 /nfs/dbraw/zinc/52/92/31/572529231.db2.gz YXTVRDUNNNBSCM-NSHDSACASA-N 0 0 198.310 1.893 10 30 ADEERN CCOC(=O)/C=C(/C)[C@H]1C[C@H]1C=O 238292143 572529237 /nfs/dbraw/zinc/52/92/37/572529237.db2.gz NGKJDKOFMGITSJ-JYUDYDOHSA-N 0 0 182.219 1.331 10 30 ADEERN C[C@H](CC#N)[NH2+]C[C@H]1CCC[C@@H]1CO 84315819 572529252 /nfs/dbraw/zinc/52/92/52/572529252.db2.gz JYKWQGXJNVDYIN-GMTAPVOTSA-N 0 0 196.294 1.287 10 30 ADEERN CC[C@H](C=O)[C@@H](/C=C/Cl)OC 238291349 572529254 /nfs/dbraw/zinc/52/92/54/572529254.db2.gz WBYAEJYBMUAAOF-IVZJMYDKSA-N 0 0 176.643 1.979 10 30 ADEERN N#CCSCc1ccc(CO)cc1 76980033 572529272 /nfs/dbraw/zinc/52/92/72/572529272.db2.gz CWPAWZXMBKNTJS-UHFFFAOYSA-N 0 0 193.271 1.936 10 30 ADEERN C=CCC(=O)NC[C@H]1CCC[C@H]1CO 84314292 572529279 /nfs/dbraw/zinc/52/92/79/572529279.db2.gz RGURVXUKOZZGEH-ZJUUUORDSA-N 0 0 197.278 1.087 10 30 ADEERN C=C[C@@H](C)N1CCO[C@@H](C(F)F)C1 307450005 572529369 /nfs/dbraw/zinc/52/93/69/572529369.db2.gz BOIADQAEVQVGLZ-HTQZYQBOSA-N 0 0 191.221 1.527 10 30 ADEERN C=CCC(=O)NC[C@@H]1CCC[C@@H]1CO 84314286 572529374 /nfs/dbraw/zinc/52/93/74/572529374.db2.gz RGURVXUKOZZGEH-VHSXEESVSA-N 0 0 197.278 1.087 10 30 ADEERN CC(C)CSC[C@H](N)C#N 45332580 572529382 /nfs/dbraw/zinc/52/93/82/572529382.db2.gz RZXUEGKRZGHGFT-SSDOTTSWSA-N 0 0 158.270 1.226 10 30 ADEERN C=C(C)CCN1C(=O)[C@@H]2CC[C@H]2[C@@H]1O 307490120 572529430 /nfs/dbraw/zinc/52/94/30/572529430.db2.gz XSWKBJUNCIOVDP-BBBLOLIVSA-N 0 0 195.262 1.139 10 30 ADEERN C=CC[C@H](O)[C@H](O)C#C[Si](C)(C)C 307466192 572531253 /nfs/dbraw/zinc/53/12/53/572531253.db2.gz ARJYPNQFAYUSGX-VHSXEESVSA-N 0 0 198.338 1.165 10 30 ADEERN C=CCC(=O)NC[C@H]1CCC[C@@H]1CO 84314288 572529478 /nfs/dbraw/zinc/52/94/78/572529478.db2.gz RGURVXUKOZZGEH-NXEZZACHSA-N 0 0 197.278 1.087 10 30 ADEERN Cc1nc(-c2nsc(C#N)n2)c[nH]1 74272970 572529556 /nfs/dbraw/zinc/52/95/56/572529556.db2.gz GKVGMQGXQVVXBQ-UHFFFAOYSA-N 0 0 191.219 1.108 10 30 ADEERN N#Cc1cnsc1Cc1ncco1 74273000 572529600 /nfs/dbraw/zinc/52/96/00/572529600.db2.gz QFPCUVWTGGWMKO-UHFFFAOYSA-N 0 0 191.215 1.594 10 30 ADEERN C[C@H](C=O)N(C)c1ncccc1F 714480746 572529692 /nfs/dbraw/zinc/52/96/92/572529692.db2.gz MYBYCDQPTSULKA-SSDOTTSWSA-N 0 0 182.198 1.244 10 30 ADEERN C#CCON[C@@H]1CCCC[C@H]1C 307458333 572529700 /nfs/dbraw/zinc/52/97/00/572529700.db2.gz CAOVNSCHTMRHTN-NXEZZACHSA-N 0 0 167.252 1.720 10 30 ADEERN C=C(C)CCN1C(=O)[C@@H]2CC[C@H]2[C@H]1O 307490619 572529633 /nfs/dbraw/zinc/52/96/33/572529633.db2.gz XSWKBJUNCIOVDP-OPRDCNLKSA-N 0 0 195.262 1.139 10 30 ADEERN CC[C@@H](C)SC[C@@H](N)C#N 45333535 572529726 /nfs/dbraw/zinc/52/97/26/572529726.db2.gz LIFTURRYJGARIV-RQJHMYQMSA-N 0 0 158.270 1.369 10 30 ADEERN CC[C@](C)(OCCC#N)C(C)=O 238292540 572530050 /nfs/dbraw/zinc/53/00/50/572530050.db2.gz GAQZSRDWAUJPCB-VIFPVBQESA-N 0 0 169.224 1.674 10 30 ADEERN C[C@@H](C=O)N(C)c1ncccc1F 714480750 572530621 /nfs/dbraw/zinc/53/06/21/572530621.db2.gz MYBYCDQPTSULKA-ZETCQYMHSA-N 0 0 182.198 1.244 10 30 ADEERN C/C=C/CN(C)[C@H](C)CC#N 63095432 572529798 /nfs/dbraw/zinc/52/97/98/572529798.db2.gz IEAVBBIQUIKLIE-XNPJLODASA-N 0 0 152.241 1.796 10 30 ADEERN C=C[C@@H]([NH3+])c1cc(O)ccc1OCC 238291656 572529811 /nfs/dbraw/zinc/52/98/11/572529811.db2.gz YPECYUJKBIODLK-SNVBAGLBSA-N 0 0 193.246 1.977 10 30 ADEERN CCOC(=O)O[C@@H]1C=CC(=O)C1 238292655 572529845 /nfs/dbraw/zinc/52/98/45/572529845.db2.gz XOUXEZDBBOMHJP-SSDOTTSWSA-N 0 0 170.164 1.057 10 30 ADEERN C=CC[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-] 84307624 572529859 /nfs/dbraw/zinc/52/98/59/572529859.db2.gz IPPRQLIVMSWIOU-BDAKNGLRSA-N 0 0 183.251 1.263 10 30 ADEERN Cc1ccc(SC[C@H](N)C#N)cc1 45363458 572529861 /nfs/dbraw/zinc/52/98/61/572529861.db2.gz IEWZIIPSMWXFIM-SECBINFHSA-N 0 0 192.287 1.938 10 30 ADEERN C=CC#C[C@](C)(CC)OCCO 238292692 572529867 /nfs/dbraw/zinc/52/98/67/572529867.db2.gz BULLEUZQKHHLRC-JTQLQIEISA-N 0 0 168.236 1.353 10 30 ADEERN N#CCC(=O)c1cnc2sccn12 74272988 572529893 /nfs/dbraw/zinc/52/98/93/572529893.db2.gz QBDFLZRRSFUQNB-UHFFFAOYSA-N 0 0 191.215 1.492 10 30 ADEERN CCO/C=C/C#C[C@H](C)[C@H](C)O 307437076 572529896 /nfs/dbraw/zinc/52/98/96/572529896.db2.gz UISUVFJGVIQLMA-OKJFYCPLSA-N 0 0 168.236 1.557 10 30 ADEERN Cc1snc(-c2cnco2)c1C#N 74273004 572529948 /nfs/dbraw/zinc/52/99/48/572529948.db2.gz GTXNIJBPYHJRIM-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN C/C=C/CN(C)[C@@H](C)CC#N 63095430 572529915 /nfs/dbraw/zinc/52/99/15/572529915.db2.gz IEAVBBIQUIKLIE-MOVJSRMASA-N 0 0 152.241 1.796 10 30 ADEERN C=C[C@H](C)N(C)[C@H](C)CC#N 63095362 572529934 /nfs/dbraw/zinc/52/99/34/572529934.db2.gz FVRLMVATTWXALN-DTWKUNHWSA-N 0 0 152.241 1.795 10 30 ADEERN CCOC(=O)/C=C(/C)[C@@H]1C[C@H]1C=O 238292098 572529971 /nfs/dbraw/zinc/52/99/71/572529971.db2.gz NGKJDKOFMGITSJ-LSRCEVBISA-N 0 0 182.219 1.331 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@H](C)CC 127759148 572529974 /nfs/dbraw/zinc/52/99/74/572529974.db2.gz XNXJKBCDKSTHGF-RKDXNWHRSA-N 0 0 167.252 1.561 10 30 ADEERN N#CCSCc1cccc(CO)c1 76980341 572529987 /nfs/dbraw/zinc/52/99/87/572529987.db2.gz JLVIIXRRWACJJD-UHFFFAOYSA-N 0 0 193.271 1.936 10 30 ADEERN CC(=O)CC(C)(C)CCC=O 90669588 572530018 /nfs/dbraw/zinc/53/00/18/572530018.db2.gz QFDZDMWDNWQUQL-UHFFFAOYSA-N 0 0 156.225 1.971 10 30 ADEERN CC[C@@](C)(O)C#Cc1cnccc1C 307414190 572530494 /nfs/dbraw/zinc/53/04/94/572530494.db2.gz HWQCZFKLFNHRFK-GFCCVEGCSA-N 0 0 189.258 1.903 10 30 ADEERN C[C@@H](C#N)NCCC(F)(F)F 63099923 572530064 /nfs/dbraw/zinc/53/00/64/572530064.db2.gz CKHDWPROKUCCEB-YFKPBYRVSA-N 0 0 166.146 1.440 10 30 ADEERN CC(C)SC[C@H](C#N)NC1CC1 45366314 572530099 /nfs/dbraw/zinc/53/00/99/572530099.db2.gz QVSVAEVUZDFWKL-VIFPVBQESA-N 0 0 184.308 1.772 10 30 ADEERN C=CC[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84307621 572530158 /nfs/dbraw/zinc/53/01/58/572530158.db2.gz IPPRQLIVMSWIOU-IUCAKERBSA-N 0 0 183.251 1.263 10 30 ADEERN C=C(CO)[C@@H]1OC(=O)[C@@H](C)C[C@@H]1C 307483926 572530177 /nfs/dbraw/zinc/53/01/77/572530177.db2.gz HWTWEMSVAIAWON-ACLDMZEESA-N 0 0 184.235 1.123 10 30 ADEERN C/C=C\C#C/C=C/CO 307789910 572530178 /nfs/dbraw/zinc/53/01/78/572530178.db2.gz AIXOXFAYRRMOHJ-BRXUXDTNSA-N 0 0 122.167 1.114 10 30 ADEERN CC#CC[NH2+]CCC(F)(F)F 63099989 572530198 /nfs/dbraw/zinc/53/01/98/572530198.db2.gz OHHBLTJNEIMARN-UHFFFAOYSA-N 0 0 165.158 1.552 10 30 ADEERN C[C@H](CC#N)N(C)c1ccccn1 63095916 572530208 /nfs/dbraw/zinc/53/02/08/572530208.db2.gz HFHBGHMQGGPBGM-SECBINFHSA-N 0 0 175.235 1.820 10 30 ADEERN C[C@H](CC#N)N(C)c1cccnn1 63096096 572530252 /nfs/dbraw/zinc/53/02/52/572530252.db2.gz NRANHOGRBVIDIL-MRVPVSSYSA-N 0 0 176.223 1.215 10 30 ADEERN C=CCn1cc(Cl)cc(C)c1=O 307437742 572530269 /nfs/dbraw/zinc/53/02/69/572530269.db2.gz QUHPEFODCISLOQ-UHFFFAOYSA-N 0 0 183.638 1.996 10 30 ADEERN COC[C@@](C#N)(C(C)C)N(C)C 87498178 572530273 /nfs/dbraw/zinc/53/02/73/572530273.db2.gz ZOJXAUHXURUETN-VIFPVBQESA-N 0 0 170.256 1.113 10 30 ADEERN C=C[C@H](O)[C@H]([NH3+])c1ccc(CC)cc1 238291816 572530280 /nfs/dbraw/zinc/53/02/80/572530280.db2.gz MRXYBZQBFRILTE-NWDGAFQWSA-N 0 0 191.274 1.796 10 30 ADEERN CC[C@H](C)SC[C@@H](N)C#N 45333537 572530285 /nfs/dbraw/zinc/53/02/85/572530285.db2.gz LIFTURRYJGARIV-BQBZGAKWSA-N 0 0 158.270 1.369 10 30 ADEERN C=C[C@@H](O)CC/C(C)=C\C(=O)OCC 238291688 572530304 /nfs/dbraw/zinc/53/03/04/572530304.db2.gz HANGJHLAHVTQFF-HSTULFTRSA-N 0 0 198.262 1.823 10 30 ADEERN C=CC[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-] 84307625 572530329 /nfs/dbraw/zinc/53/03/29/572530329.db2.gz IPPRQLIVMSWIOU-DTWKUNHWSA-N 0 0 183.251 1.263 10 30 ADEERN C[C@H](CC#N)N(C)c1ccncc1N 63086818 572530333 /nfs/dbraw/zinc/53/03/33/572530333.db2.gz OTLVFLYGBILEKP-MRVPVSSYSA-N 0 0 190.250 1.402 10 30 ADEERN C[C@H](CC#N)N(C)c1ccncn1 63095859 572530464 /nfs/dbraw/zinc/53/04/64/572530464.db2.gz AQYLMBCFQFBDAS-MRVPVSSYSA-N 0 0 176.223 1.215 10 30 ADEERN Cc1ncoc1-c1cn(CC=O)cn1 74273475 572530498 /nfs/dbraw/zinc/53/04/98/572530498.db2.gz HKZUPMJLBKUJLG-UHFFFAOYSA-N 0 0 191.190 1.045 10 30 ADEERN C[C@H](C#N)C[NH2+]C[C@@H]1CCC[C@@H]1CO 84315539 572530548 /nfs/dbraw/zinc/53/05/48/572530548.db2.gz QSGJFYAVPAXMAS-OUAUKWLOSA-N 0 0 196.294 1.144 10 30 ADEERN CC[C@@H](C=O)S[C@@H](C=O)CC 238291389 572530560 /nfs/dbraw/zinc/53/05/60/572530560.db2.gz UIVMCCPNLSPNBQ-OCAPTIKFSA-N 0 0 174.265 1.675 10 30 ADEERN CCN(CC)[C@](C#N)(COC)C(C)C 87498190 572530570 /nfs/dbraw/zinc/53/05/70/572530570.db2.gz YXTVRDUNNNBSCM-LLVKDONJSA-N 0 0 198.310 1.893 10 30 ADEERN COC[C@](C#N)(C(C)C)N1CCCC1 87498203 572530598 /nfs/dbraw/zinc/53/05/98/572530598.db2.gz PISHIPFTVIRZQJ-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN CC[C@H](C=O)Oc1cc(C)oc(=O)c1 238289754 572530614 /nfs/dbraw/zinc/53/06/14/572530614.db2.gz DRFGBKRQNRYPAQ-MRVPVSSYSA-N 0 0 196.202 1.305 10 30 ADEERN C=C[C@H](C)[C@@H]1O[C@H](O)[C@@H](C)[C@@H]1C 307409893 572530645 /nfs/dbraw/zinc/53/06/45/572530645.db2.gz GAKSKFPBPOBDFV-WYCDGMCDSA-N 0 0 170.252 1.798 10 30 ADEERN Cc1ncoc1-c1nscc1C#N 74272998 572530695 /nfs/dbraw/zinc/53/06/95/572530695.db2.gz MRQUMIGQPUSKBI-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN COC[C@@](C#N)(C1CC1)N1CCCC1 87498206 572530739 /nfs/dbraw/zinc/53/07/39/572530739.db2.gz XBBMJAQHMRRNSY-NSHDSACASA-N 0 0 194.278 1.401 10 30 ADEERN C#Cc1cccc(N[S@](=O)CC)c1 307400875 572530740 /nfs/dbraw/zinc/53/07/40/572530740.db2.gz AQTVJSHCLLNFMI-CYBMUJFWSA-N 0 0 193.271 1.763 10 30 ADEERN C[C@@H](CC#N)N(C)c1cccnn1 63096094 572530752 /nfs/dbraw/zinc/53/07/52/572530752.db2.gz NRANHOGRBVIDIL-QMMMGPOBSA-N 0 0 176.223 1.215 10 30 ADEERN CC[C@H](C)SC[C@H](N)C#N 45333533 572530755 /nfs/dbraw/zinc/53/07/55/572530755.db2.gz LIFTURRYJGARIV-NKWVEPMBSA-N 0 0 158.270 1.369 10 30 ADEERN Cc1csc(SC[C@@H](N)C#N)n1 45365335 572530785 /nfs/dbraw/zinc/53/07/85/572530785.db2.gz XVLBJGFZAIOLHO-LURJTMIESA-N 0 0 199.304 1.395 10 30 ADEERN C[C@@H](CC#N)N(C)c1ccc(F)cn1 63095854 572530834 /nfs/dbraw/zinc/53/08/34/572530834.db2.gz LFMIQQTUWVVRKG-QMMMGPOBSA-N 0 0 193.225 1.959 10 30 ADEERN C[C@@H](CC#N)N(C)c1ncccc1F 63096046 572530859 /nfs/dbraw/zinc/53/08/59/572530859.db2.gz NHMJWMHZAKCACU-QMMMGPOBSA-N 0 0 193.225 1.959 10 30 ADEERN CCN(CC)[C@@](C#N)(COC)C1CC1 87498198 572530863 /nfs/dbraw/zinc/53/08/63/572530863.db2.gz BDMCFXUMEXHIAR-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN CC(C)CSC[C@@H](N)C#N 45332582 572530879 /nfs/dbraw/zinc/53/08/79/572530879.db2.gz RZXUEGKRZGHGFT-ZETCQYMHSA-N 0 0 158.270 1.226 10 30 ADEERN CCCSC[C@@H](C#N)NC 45333638 572530894 /nfs/dbraw/zinc/53/08/94/572530894.db2.gz NDSQVDZVLIHRMB-SSDOTTSWSA-N 0 0 158.270 1.241 10 30 ADEERN C#CC[C@H](O)c1c(Cl)cnn1C 307434668 572530899 /nfs/dbraw/zinc/53/08/99/572530899.db2.gz MJVRPIXSXARJHF-ZETCQYMHSA-N 0 0 184.626 1.130 10 30 ADEERN C=C1C[C@H]1[C@@H](O)[C@@H]1CCCCC1=O 307415171 572530902 /nfs/dbraw/zinc/53/09/02/572530902.db2.gz MNIYNQFHBNLJNM-KKZNHRDASA-N 0 0 180.247 1.683 10 30 ADEERN C#C[C@](C)(CC)OC(=O)NC(C)C 238292040 572530916 /nfs/dbraw/zinc/53/09/16/572530916.db2.gz OCXHWFJKRVCXNW-SNVBAGLBSA-N 0 0 183.251 1.923 10 30 ADEERN N#CCc1c[nH]c([C@H]2CCCOC2)n1 74272697 572530924 /nfs/dbraw/zinc/53/09/24/572530924.db2.gz CJJZJAVQFQWLFC-QMMMGPOBSA-N 0 0 191.234 1.370 10 30 ADEERN C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 307481988 572530941 /nfs/dbraw/zinc/53/09/41/572530941.db2.gz YPMCGFVVFRRUED-GDPRMGEGSA-N 0 0 182.263 1.881 10 30 ADEERN CC[C@](C)(O)C#Cc1c(C)cnn1C 307485262 572530975 /nfs/dbraw/zinc/53/09/75/572530975.db2.gz ANDBDGUQISDOCY-NSHDSACASA-N 0 0 192.262 1.241 10 30 ADEERN C[C@H](C#N)NCCC(F)(F)F 63099924 572530991 /nfs/dbraw/zinc/53/09/91/572530991.db2.gz CKHDWPROKUCCEB-RXMQYKEDSA-N 0 0 166.146 1.440 10 30 ADEERN C=CCC[C@H]([NH3+])[C@H](CC)C(=O)[O-] 238292804 572530998 /nfs/dbraw/zinc/53/09/98/572530998.db2.gz BMJLQUGIMWZXJQ-YUMQZZPRSA-N 0 0 171.240 1.391 10 30 ADEERN Cc1nsc(-c2ccon2)c1C#N 74273009 572531038 /nfs/dbraw/zinc/53/10/38/572531038.db2.gz SLUVRUDVGAEKAC-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN CC#C[C@H](O)[C@@H](/C=C/C)CC 307410252 572531041 /nfs/dbraw/zinc/53/10/41/572531041.db2.gz OIECMXZLEYYXHO-WQFVMHTJSA-N 0 0 152.237 1.973 10 30 ADEERN C[C@@H](CC#N)N(C)c1ccc(N)nc1 63086809 572531043 /nfs/dbraw/zinc/53/10/43/572531043.db2.gz RUCFGIGOUFEMRP-QMMMGPOBSA-N 0 0 190.250 1.402 10 30 ADEERN Cc1ccc(N(C)[C@H](C)C=O)nc1 714480733 572531048 /nfs/dbraw/zinc/53/10/48/572531048.db2.gz MWGYUOOXMOKAIR-SECBINFHSA-N 0 0 178.235 1.414 10 30 ADEERN COC[C@@](C#N)(C(C)C)N1CCCC1 87498200 572531206 /nfs/dbraw/zinc/53/12/06/572531206.db2.gz PISHIPFTVIRZQJ-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN N#CCc1cc(C2CCOCC2)n[nH]1 74272747 572531235 /nfs/dbraw/zinc/53/12/35/572531235.db2.gz ADRVESZQDGRRRB-UHFFFAOYSA-N 0 0 191.234 1.370 10 30 ADEERN Cc1nocc1-c1sncc1C#N 74273002 572531291 /nfs/dbraw/zinc/53/12/91/572531291.db2.gz PUDWIWZWEAVZBE-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN C=CCN1CC[S@](=O)C(C)(C)C1 307403844 572531321 /nfs/dbraw/zinc/53/13/21/572531321.db2.gz CDEPTAREAXWOFL-LBPRGKRZSA-N 0 0 187.308 1.015 10 30 ADEERN Cc1nc(-c2cnoc2)sc1C#N 74273026 572531407 /nfs/dbraw/zinc/53/14/07/572531407.db2.gz HRDIVXMBJXYXAH-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN Cc1cc(-c2nscc2C#N)no1 74272996 572531410 /nfs/dbraw/zinc/53/14/10/572531410.db2.gz LUKAKRUWAPDEOL-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN COC[C@](C#N)(C1CC1)N1CCCC1 87498209 572531422 /nfs/dbraw/zinc/53/14/22/572531422.db2.gz XBBMJAQHMRRNSY-LLVKDONJSA-N 0 0 194.278 1.401 10 30 ADEERN Cc1occc1-c1nsc(C#N)n1 74273021 572531466 /nfs/dbraw/zinc/53/14/66/572531466.db2.gz YUNZFPFHIMNBPC-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN C#CCNC(=O)c1cccc(F)c1C 307447738 572531540 /nfs/dbraw/zinc/53/15/40/572531540.db2.gz JMUYJCVGHTTWMY-UHFFFAOYSA-N 0 0 191.205 1.497 10 30 ADEERN Cc1ccc(N(C)[C@@H](C)C=O)nc1 714480743 572531585 /nfs/dbraw/zinc/53/15/85/572531585.db2.gz MWGYUOOXMOKAIR-VIFPVBQESA-N 0 0 178.235 1.414 10 30 ADEERN CCOC[C@](N)(C#N)[C@H](C)CC 238293271 572531629 /nfs/dbraw/zinc/53/16/29/572531629.db2.gz KOSPULVZLKGHJC-RKDXNWHRSA-N 0 0 170.256 1.290 10 30 ADEERN C=C[C@@H](O)[C@H]1CCc2ccccc2N1 307408696 572531632 /nfs/dbraw/zinc/53/16/32/572531632.db2.gz DFZPTFUCWLKSED-VXGBXAGGSA-N 0 0 189.258 1.960 10 30 ADEERN Cc1nocc1-c1cnc(CC#N)o1 74276579 572532632 /nfs/dbraw/zinc/53/26/32/572532632.db2.gz AEWFAPPZLGWCMO-UHFFFAOYSA-N 0 0 189.174 1.704 10 30 ADEERN C=C[C@@H](NN)c1cccc(F)c1C 307455483 572531668 /nfs/dbraw/zinc/53/16/68/572531668.db2.gz CMFDKMUHMICXBS-SNVBAGLBSA-N 0 0 180.226 1.825 10 30 ADEERN C=CC[C@@H](C(N)=O)[C@@H](C)CC 238293396 572531720 /nfs/dbraw/zinc/53/17/20/572531720.db2.gz FDBSRUONEYNWAA-JGVFFNPUSA-N 0 0 155.241 1.710 10 30 ADEERN CC#CCn1ccnc1[C@@H](O)CC 307412063 572531733 /nfs/dbraw/zinc/53/17/33/572531733.db2.gz HQBHRPIREOJLPG-VIFPVBQESA-N 0 0 178.235 1.350 10 30 ADEERN O=CC=NC(=O)Nc1ccccc1 308052083 572531735 /nfs/dbraw/zinc/53/17/35/572531735.db2.gz MPUHFISGTCRUGP-UHFFFAOYSA-N 0 0 176.175 1.488 10 30 ADEERN CC[C@@H](S)[C@@H](CC)NC(=O)OC 238290995 572531791 /nfs/dbraw/zinc/53/17/91/572531791.db2.gz IMOUJEWFXQEGAO-RNFRBKRXSA-N 0 0 191.296 1.829 10 30 ADEERN C=C[C@@H](O)c1ncc(C)cn1 307480705 572531862 /nfs/dbraw/zinc/53/18/62/572531862.db2.gz GYBRPBCQNZXIQH-SSDOTTSWSA-N 0 0 150.181 1.004 10 30 ADEERN C=C(C(C)=O)[C@H](C)C(=O)OCC 238294828 572531907 /nfs/dbraw/zinc/53/19/07/572531907.db2.gz VYFDTPZSAWUYNP-ZETCQYMHSA-N 0 0 170.208 1.331 10 30 ADEERN N#CCc1noc(Cc2ccco2)n1 74276634 572531935 /nfs/dbraw/zinc/53/19/35/572531935.db2.gz IHMAEGRDKBVIJJ-UHFFFAOYSA-N 0 0 189.174 1.319 10 30 ADEERN CCOC[C@](N)(C#N)[C@@H](C)CC 238293255 572531939 /nfs/dbraw/zinc/53/19/39/572531939.db2.gz KOSPULVZLKGHJC-DTWKUNHWSA-N 0 0 170.256 1.290 10 30 ADEERN Cc1nc(-c2cnco2)oc1CC#N 74276563 572531943 /nfs/dbraw/zinc/53/19/43/572531943.db2.gz DTHJYJZMSFBOPP-UHFFFAOYSA-N 0 0 189.174 1.704 10 30 ADEERN C=CC[C@@](C)(C(C)=O)N(C)N=O 238293479 572531950 /nfs/dbraw/zinc/53/19/50/572531950.db2.gz OVWWEWSQBBHBRI-QMMMGPOBSA-N 0 0 170.212 1.523 10 30 ADEERN C=C(C)[C@@H](O)c1ccc(OC)nn1 307443286 572531962 /nfs/dbraw/zinc/53/19/62/572531962.db2.gz OBBSIZYLZZBBOI-SECBINFHSA-N 0 0 180.207 1.095 10 30 ADEERN C=C[C@H](O)c1ncc(C)s1 307448449 572532054 /nfs/dbraw/zinc/53/20/54/572532054.db2.gz YZZNBAVITBSTJY-LURJTMIESA-N 0 0 155.222 1.671 10 30 ADEERN CCC(C=O)=C(O)CC(C)C 238290718 572532160 /nfs/dbraw/zinc/53/21/60/572532160.db2.gz FQQCEYSRROOXBX-MRVPVSSYSA-N 0 0 156.225 1.827 10 30 ADEERN N#Cc1c(F)ccc2c1NCC(=O)N2 74273676 572532165 /nfs/dbraw/zinc/53/21/65/572532165.db2.gz WEDHBWTZQOXLRS-UHFFFAOYSA-N 0 0 191.165 1.061 10 30 ADEERN CCO[C@](C#N)(COC)C1CC1 87501312 572532170 /nfs/dbraw/zinc/53/21/70/572532170.db2.gz PEAVDJXZNOANBJ-SECBINFHSA-N 0 0 169.224 1.342 10 30 ADEERN C=C(OC(=O)OCC)C(C)=O 238290942 572532182 /nfs/dbraw/zinc/53/21/82/572532182.db2.gz IWCQPYBZDQJZDC-UHFFFAOYSA-N 0 0 158.153 1.262 10 30 ADEERN C=C(C)c1nc(C=O)co1 307440561 572532282 /nfs/dbraw/zinc/53/22/82/572532282.db2.gz XYYDGDPBURSQHY-UHFFFAOYSA-N 0 0 137.138 1.520 10 30 ADEERN Cc1n[nH]cc1-c1nscc1C#N 74274425 572532292 /nfs/dbraw/zinc/53/22/92/572532292.db2.gz OTONHDSZGKTUIQ-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN C=C[C@H]1C2=CCC[C@@H]2C[C@H]1O 307488412 572532294 /nfs/dbraw/zinc/53/22/94/572532294.db2.gz OKDOZYACONZWHQ-KHQFGBGNSA-N 0 0 150.221 1.890 10 30 ADEERN C=C[C@H](C)/C(=C/C)CO 307791209 572532298 /nfs/dbraw/zinc/53/22/98/572532298.db2.gz BFVGMNRRCDLHCN-QAZRXNLGSA-N 0 0 126.199 1.747 10 30 ADEERN C=CC[C@@]1(C)C(=O)C[C@@H]1OCC 238293149 572532322 /nfs/dbraw/zinc/53/23/22/572532322.db2.gz DXASYHMLGUGAAC-UWVGGRQHSA-N 0 0 168.236 1.947 10 30 ADEERN CCOC[C@@](N)(C#N)CCC(C)C 238293291 572532330 /nfs/dbraw/zinc/53/23/30/572532330.db2.gz MKERBCBVLOOCOF-JTQLQIEISA-N 0 0 184.283 1.680 10 30 ADEERN CC[C@H](C=O)[C@@H](C)OCOC 238290984 572532359 /nfs/dbraw/zinc/53/23/59/572532359.db2.gz DOSHRXHYOLSVMO-HTQZYQBOSA-N 0 0 160.213 1.221 10 30 ADEERN Nc1cc(C=NO)ccc1Cl 307790965 572532588 /nfs/dbraw/zinc/53/25/88/572532588.db2.gz GVWHUIUTAQONTA-UHFFFAOYSA-N 0 0 170.599 1.730 10 30 ADEERN CC#C[C@H](O)c1cccc(COC)c1 307459356 572534116 /nfs/dbraw/zinc/53/41/16/572534116.db2.gz ASHVDHSYJNZHLV-LBPRGKRZSA-N 0 0 190.242 1.890 10 30 ADEERN C=CC/C(C)=C\C[C@H](O)C(C)=O 90628522 572534118 /nfs/dbraw/zinc/53/41/18/572534118.db2.gz CXSMIKLMPLITJT-ZEBCKKTISA-N 0 0 168.236 1.849 10 30 ADEERN C[C@@H](C#N)c1cc(N2CCCC2)n[nH]1 74274141 572532914 /nfs/dbraw/zinc/53/29/14/572532914.db2.gz OCFJGVLXYOYHBT-QMMMGPOBSA-N 0 0 190.250 1.637 10 30 ADEERN C#C[C@@](C)(CC)NC(=O)N(C)C 307421794 572532893 /nfs/dbraw/zinc/53/28/93/572532893.db2.gz HVRUQAFCGXFFHZ-VIFPVBQESA-N 0 0 168.240 1.060 10 30 ADEERN CCC[C@@H](CC[NH3+])CCC(=O)NO 70612030 572532970 /nfs/dbraw/zinc/53/29/70/572532970.db2.gz CFAQUMIMUOOZLI-MRVPVSSYSA-N 0 0 188.271 1.037 10 30 ADEERN CC(=O)/C=C(/C)CCCC=O 90669591 572532985 /nfs/dbraw/zinc/53/29/85/572532985.db2.gz YGHWQWBYPIFDCF-FPLPWBNLSA-N 0 0 154.209 1.891 10 30 ADEERN C=CCSC(N)=NC(=O)OCC 238294881 572532992 /nfs/dbraw/zinc/53/29/92/572532992.db2.gz ZFZNNDCOBZRQED-UHFFFAOYSA-N 0 0 188.252 1.377 10 30 ADEERN N#CCc1c[nH]c(-c2nccs2)n1 74274421 572533878 /nfs/dbraw/zinc/53/38/78/572533878.db2.gz FIIQFNHKVOODBI-UHFFFAOYSA-N 0 0 190.231 1.599 10 30 ADEERN CCO[C@@](C#N)(COC)C1CC1 87501315 572533076 /nfs/dbraw/zinc/53/30/76/572533076.db2.gz PEAVDJXZNOANBJ-VIFPVBQESA-N 0 0 169.224 1.342 10 30 ADEERN Cc1coc(-c2ncc(CC#N)o2)n1 74276572 572533091 /nfs/dbraw/zinc/53/30/91/572533091.db2.gz SUATXLVUWLTVEL-UHFFFAOYSA-N 0 0 189.174 1.704 10 30 ADEERN C[C@H](C#N)NC[C@@H]1CCCC[C@@H]1CO 84319969 572533103 /nfs/dbraw/zinc/53/31/03/572533103.db2.gz BWNXTYMSEHNXQL-OUAUKWLOSA-N 0 0 196.294 1.287 10 30 ADEERN Cc1ncc(-c2cnc(CC#N)o2)o1 74276583 572533163 /nfs/dbraw/zinc/53/31/63/572533163.db2.gz MCRAEGWSMXTRGM-UHFFFAOYSA-N 0 0 189.174 1.704 10 30 ADEERN COCC1CC(NC2=CC(=O)CC2)C1 713996567 572533196 /nfs/dbraw/zinc/53/31/96/572533196.db2.gz WMKBGEJYXQVQTL-UHFFFAOYSA-N 0 0 195.262 1.248 10 30 ADEERN CCN(CC)c1cc(CC#N)ncn1 74274139 572533199 /nfs/dbraw/zinc/53/31/99/572533199.db2.gz WNQFUBFRWOABTF-UHFFFAOYSA-N 0 0 190.250 1.389 10 30 ADEERN CC[C@H](C=O)N(O)c1ccccc1 238290919 572533252 /nfs/dbraw/zinc/53/32/52/572533252.db2.gz BTQNTTFKOLHHHI-SECBINFHSA-N 0 0 179.219 1.860 10 30 ADEERN C=CC[C@@H](C(=O)NC(N)=O)[C@@H](C)CC 238293384 572533326 /nfs/dbraw/zinc/53/33/26/572533326.db2.gz LOOUWVXCHPDVRJ-JGVFFNPUSA-N 0 0 198.266 1.420 10 30 ADEERN CCOC(=O)CN[C@@H](C#N)CC(C)C 238290107 572533352 /nfs/dbraw/zinc/53/33/52/572533352.db2.gz HQVYGPOLYNOPED-SECBINFHSA-N 0 0 198.266 1.077 10 30 ADEERN CCO[C@](C#N)(COC)C(C)C 87501307 572533490 /nfs/dbraw/zinc/53/34/90/572533490.db2.gz JRYUHULOADBNNS-SECBINFHSA-N 0 0 171.240 1.588 10 30 ADEERN CSC1(CN[C@@H](C)C#N)CC1 235128382 572533505 /nfs/dbraw/zinc/53/35/05/572533505.db2.gz IXAAISTUZRCFJD-ZETCQYMHSA-N 0 0 170.281 1.384 10 30 ADEERN C=C[C@@H](C)/C(=C/C)CO 307791208 572533509 /nfs/dbraw/zinc/53/35/09/572533509.db2.gz BFVGMNRRCDLHCN-KBUNYLKBSA-N 0 0 126.199 1.747 10 30 ADEERN C[C@H](C#N)c1cc(N2CCCC2)n[nH]1 74274142 572533517 /nfs/dbraw/zinc/53/35/17/572533517.db2.gz OCFJGVLXYOYHBT-MRVPVSSYSA-N 0 0 190.250 1.637 10 30 ADEERN N#CCc1nc(Cc2ccco2)no1 74276628 572533526 /nfs/dbraw/zinc/53/35/26/572533526.db2.gz RQPJJBKUDPTTAX-UHFFFAOYSA-N 0 0 189.174 1.319 10 30 ADEERN C#CCN(CC)c1ccc(N)nc1 307438183 572533535 /nfs/dbraw/zinc/53/35/35/572533535.db2.gz RISDEEXFVWDHIB-UHFFFAOYSA-N 0 0 175.235 1.123 10 30 ADEERN CCOC[C@@](C)(C=O)C[C@H](C)C=O 238293201 572533572 /nfs/dbraw/zinc/53/35/72/572533572.db2.gz IDUMVJYCEDGARK-VHSXEESVSA-N 0 0 186.251 1.453 10 30 ADEERN CC[C@H](C)C(=O)OC[C@@H](C)C#N 308052622 572533573 /nfs/dbraw/zinc/53/35/73/572533573.db2.gz SQRJBGRTCVAWEA-YUMQZZPRSA-N 0 0 169.224 1.735 10 30 ADEERN Cc1ncoc1-c1cnc(CC#N)o1 74276566 572533586 /nfs/dbraw/zinc/53/35/86/572533586.db2.gz CQJUVIPNGZIXAS-UHFFFAOYSA-N 0 0 189.174 1.704 10 30 ADEERN CC#C[C@@H](O)c1ccncc1C 307454808 572533590 /nfs/dbraw/zinc/53/35/90/572533590.db2.gz WQIRDRWVRKPOQN-SNVBAGLBSA-N 0 0 161.204 1.447 10 30 ADEERN C[C@H](C#N)CSc1ncco1 235139643 572533664 /nfs/dbraw/zinc/53/36/64/572533664.db2.gz OUGRBRBWTFHBOL-ZCFIWIBFSA-N 0 0 168.221 1.926 10 30 ADEERN Cc1cccc2c(=O)n(CC#N)ccc12 76777606 572533778 /nfs/dbraw/zinc/53/37/78/572533778.db2.gz MTKYVRCPLGECOC-UHFFFAOYSA-N 0 0 198.225 1.834 10 30 ADEERN CCC[C@H](CC[NH3+])CCC(=O)NO 70612029 572533798 /nfs/dbraw/zinc/53/37/98/572533798.db2.gz CFAQUMIMUOOZLI-QMMMGPOBSA-N 0 0 188.271 1.037 10 30 ADEERN C=C(C)CC[C@]1(O)C=C[C@H](O)C1 307484419 572533810 /nfs/dbraw/zinc/53/38/10/572533810.db2.gz APKUHZBZDIRANH-UWVGGRQHSA-N 0 0 168.236 1.395 10 30 ADEERN C=CC[C@]1(C)C(=O)C[C@@H]1OCC 238293030 572533838 /nfs/dbraw/zinc/53/38/38/572533838.db2.gz DXASYHMLGUGAAC-VHSXEESVSA-N 0 0 168.236 1.947 10 30 ADEERN Cn1nc(C#N)c2ccc(O)cc21 250799300 572533909 /nfs/dbraw/zinc/53/39/09/572533909.db2.gz BYUPIQXHCSHDFK-UHFFFAOYSA-N 0 0 173.175 1.151 10 30 ADEERN CS[C@@H]1CC[C@@H](N[C@@H](C)C#N)C1 235127673 572533926 /nfs/dbraw/zinc/53/39/26/572533926.db2.gz BHKXWUCYCLXLFA-DJLDLDEBSA-N 0 0 184.308 1.772 10 30 ADEERN CO[C@@H]1CCC[C@@](O)([C@@H](C)C#N)C1 234760475 572533948 /nfs/dbraw/zinc/53/39/48/572533948.db2.gz ZRTSYJPVWKCFMT-AEJSXWLSSA-N 0 0 183.251 1.466 10 30 ADEERN C=C(C)CCN1C(=O)[C@@H]2CC[C@@H]2[C@H]1O 307490618 572533985 /nfs/dbraw/zinc/53/39/85/572533985.db2.gz XSWKBJUNCIOVDP-IVZWLZJFSA-N 0 0 195.262 1.139 10 30 ADEERN CS[C@@H]1CC[C@H](N[C@@H](C)C#N)C1 235139700 572533990 /nfs/dbraw/zinc/53/39/90/572533990.db2.gz BHKXWUCYCLXLFA-XHNCKOQMSA-N 0 0 184.308 1.772 10 30 ADEERN C[C@H](C#N)NC[C@H]1CCCC[C@@H]1CO 84319973 572534082 /nfs/dbraw/zinc/53/40/82/572534082.db2.gz BWNXTYMSEHNXQL-GMTAPVOTSA-N 0 0 196.294 1.287 10 30 ADEERN C=CC[NH2+][C@H](C)c1ccc(C(=O)[O-])o1 232423818 572534011 /nfs/dbraw/zinc/53/40/11/572534011.db2.gz IMLKEDMDXGQYQJ-SSDOTTSWSA-N 0 0 195.218 1.814 10 30 ADEERN C#C[C@H](O)[C@@H]1CC[C@@H](CC)C1 307475213 572534024 /nfs/dbraw/zinc/53/40/24/572534024.db2.gz AZQZVUYBVFQBKC-BBBLOLIVSA-N 0 0 152.237 1.807 10 30 ADEERN CCCCCc1ccc(C#N)c(=O)[nH]1 74274391 572534105 /nfs/dbraw/zinc/53/41/05/572534105.db2.gz UBZKWPMALQKWEP-UHFFFAOYSA-N 0 0 190.246 1.979 10 30 ADEERN C=C(CO)[C@@H]1CCCC[C@]12O[C@@H]2C 307457865 572534112 /nfs/dbraw/zinc/53/41/12/572534112.db2.gz ZUEQONWUTYMUAE-OUAUKWLOSA-N 0 0 182.263 1.883 10 30 ADEERN N#Cc1c(F)ccc2nc(CN)oc12 74273675 572534120 /nfs/dbraw/zinc/53/41/20/572534120.db2.gz AIAANOYVOULOEZ-UHFFFAOYSA-N 0 0 191.165 1.297 10 30 ADEERN CCCCCCCO[C@@](C)(O)CO 117277297 572534188 /nfs/dbraw/zinc/53/41/88/572534188.db2.gz LBTVQJADENXTEB-SNVBAGLBSA-N 0 0 190.283 1.674 10 30 ADEERN CC#C[C@H](O)C1(OC)CCCC1 307434391 572534205 /nfs/dbraw/zinc/53/42/05/572534205.db2.gz LZANVDQJTRSUSR-VIFPVBQESA-N 0 0 168.236 1.330 10 30 ADEERN C#CCCCNc1n[nH]cc1C#N 307441684 572534420 /nfs/dbraw/zinc/53/44/20/572534420.db2.gz NOJBSIDSDAOUMW-UHFFFAOYSA-N 0 0 174.207 1.107 10 30 ADEERN C#C[C@H](O)c1ccnn1C(C)C 307434402 572534483 /nfs/dbraw/zinc/53/44/83/572534483.db2.gz LZZSTOHLQUSKME-VIFPVBQESA-N 0 0 164.208 1.131 10 30 ADEERN Cn1nc2cccc(O)c2c1C#N 250810465 572534488 /nfs/dbraw/zinc/53/44/88/572534488.db2.gz WCOYPLPOFUZPAJ-UHFFFAOYSA-N 0 0 173.175 1.151 10 30 ADEERN C#CCc1cc(C=O)co1 307427936 572534502 /nfs/dbraw/zinc/53/45/02/572534502.db2.gz HJGVFDFWJSJFHN-UHFFFAOYSA-N 0 0 134.134 1.268 10 30 ADEERN C=C[C@@H](O)[C@@H]1C(=O)[C@H]2CCC[C@H]21 307463804 572534521 /nfs/dbraw/zinc/53/45/21/572534521.db2.gz CFOHQLDASTWGMZ-BZNPZCIMSA-N 0 0 166.220 1.149 10 30 ADEERN CC[C@H](C(C)=O)[C@H](C)CC=O 238294143 572534532 /nfs/dbraw/zinc/53/45/32/572534532.db2.gz XSIULZQOCVSFDY-APPZFPTMSA-N 0 0 156.225 1.827 10 30 ADEERN CC#CCN[C@@H](C)c1cc(C)on1 307429385 572534561 /nfs/dbraw/zinc/53/45/61/572534561.db2.gz UDRWCTVOGOWGRO-VIFPVBQESA-N 0 0 178.235 1.657 10 30 ADEERN C=C[C@]1(O)CCC2=C[C@H](O)CC[C@]21C 307496807 572534583 /nfs/dbraw/zinc/53/45/83/572534583.db2.gz JHWZTRSMPJWDLI-UTUOFQBUSA-N 0 0 194.274 1.785 10 30 ADEERN OCCC#C[C@@H]1C[C@H]2C=C[C@@H]1C2 307475693 572534610 /nfs/dbraw/zinc/53/46/10/572534610.db2.gz BTMWLTPGIYRECF-GMTAPVOTSA-N 0 0 162.232 1.584 10 30 ADEERN Cn1nc2cccc(O)c2c1CC#N 250806410 572534617 /nfs/dbraw/zinc/53/46/17/572534617.db2.gz PESBLGVUAMIHPF-UHFFFAOYSA-N 0 0 187.202 1.345 10 30 ADEERN C=C[C@H](O)[C@@H](OC)C(C)C 307401659 572534626 /nfs/dbraw/zinc/53/46/26/572534626.db2.gz AMXTXWBRDHNBDZ-YUMQZZPRSA-N 0 0 144.214 1.204 10 30 ADEERN C=CC[C@H](O)C/C=C/C(=O)OCC 238294058 572534641 /nfs/dbraw/zinc/53/46/41/572534641.db2.gz HDDZMEJQHDASIM-QRJSTWQJSA-N 0 0 184.235 1.433 10 30 ADEERN C=C(CO)C[C@@H]1CCCCC[C@H]1O 307400335 572534674 /nfs/dbraw/zinc/53/46/74/572534674.db2.gz APRVTQWSLBQSCP-WDEREUQCSA-N 0 0 184.279 1.866 10 30 ADEERN COCCC(=NN)Nc1ccccc1 53732317 572534678 /nfs/dbraw/zinc/53/46/78/572534678.db2.gz FACQLDWEEVUTJG-UHFFFAOYSA-N 0 0 193.250 1.407 10 30 ADEERN C[C@H](C#N)C[NH2+][C@]1(C)CCO[C@@H]1C 235130461 572534683 /nfs/dbraw/zinc/53/46/83/572534683.db2.gz WEDWLTJEKZHKCE-OPRDCNLKSA-N 0 0 182.267 1.303 10 30 ADEERN CC(N)=CC(=O)CCC1CCC1 90623547 572534701 /nfs/dbraw/zinc/53/47/01/572534701.db2.gz VCOWHOFOIOSLLE-FPLPWBNLSA-N 0 0 167.252 1.998 10 30 ADEERN CCOC(OCC)C(C)(C)C=O 84307964 572534843 /nfs/dbraw/zinc/53/48/43/572534843.db2.gz PGNQKHXSJOTTAI-UHFFFAOYSA-N 0 0 174.240 1.611 10 30 ADEERN C#CCSCCC1(O)CC1 307483991 572534888 /nfs/dbraw/zinc/53/48/88/572534888.db2.gz MHHNCBOQVHBSQH-UHFFFAOYSA-N 0 0 156.250 1.268 10 30 ADEERN C=C[C@H]([NH3+])c1ccc(OCC)cc1O 238294260 572534914 /nfs/dbraw/zinc/53/49/14/572534914.db2.gz PWIKDXIHCWSOTC-JTQLQIEISA-N 0 0 193.246 1.977 10 30 ADEERN CC(C)ONCC#CC(C)(C)C 307457200 572534919 /nfs/dbraw/zinc/53/49/19/572534919.db2.gz YWIDTXXELSMZNE-UHFFFAOYSA-N 0 0 169.268 1.966 10 30 ADEERN C#C[C@H](C)Oc1cc(C)ncc1C#N 307451279 572534940 /nfs/dbraw/zinc/53/49/40/572534940.db2.gz PZZWNGCWBFYJBV-VIFPVBQESA-N 0 0 186.214 1.662 10 30 ADEERN CC#C[C@@](C)(O)c1cccs1 307456348 572534956 /nfs/dbraw/zinc/53/49/56/572534956.db2.gz FUBKHFWKKBRBOI-SECBINFHSA-N 0 0 166.245 1.979 10 30 ADEERN C=CC[C@@H](O)C/C=C/C(=O)OCC 238294164 572534972 /nfs/dbraw/zinc/53/49/72/572534972.db2.gz HDDZMEJQHDASIM-WHXYTISESA-N 0 0 184.235 1.433 10 30 ADEERN CSC1(CN[C@H](C)C#N)CC1 235133569 572534976 /nfs/dbraw/zinc/53/49/76/572534976.db2.gz IXAAISTUZRCFJD-SSDOTTSWSA-N 0 0 170.281 1.384 10 30 ADEERN CC[C@](CC=O)(SC)C(=O)OC 238293962 572534989 /nfs/dbraw/zinc/53/49/89/572534989.db2.gz JDHGMWVJOINKOY-MRVPVSSYSA-N 0 0 190.264 1.260 10 30 ADEERN CC[C@](C=O)(CC(=O)OC)SC 238293617 572534993 /nfs/dbraw/zinc/53/49/93/572534993.db2.gz YNKPBXXPZFBXQE-MRVPVSSYSA-N 0 0 190.264 1.260 10 30 ADEERN C=C[C@H]1C[C@H](O)C[C@@H](C(C)C)O1 307404207 572535010 /nfs/dbraw/zinc/53/50/10/572535010.db2.gz DXHYYMPTIORQPT-GUBZILKMSA-N 0 0 170.252 1.737 10 30 ADEERN C#Cc1ccc(N(C)C)s1 307455471 572535025 /nfs/dbraw/zinc/53/50/25/572535025.db2.gz DCKQIHQNKJZTKX-UHFFFAOYSA-N 0 0 151.234 1.795 10 30 ADEERN C=C[C@H](C)[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84308062 572535048 /nfs/dbraw/zinc/53/50/48/572535048.db2.gz YLPGDNXDGUSDIZ-GUBZILKMSA-N 0 0 197.278 1.651 10 30 ADEERN C=C(C)[C@@H](NN)c1cncc(Cl)c1 307494351 572535061 /nfs/dbraw/zinc/53/50/61/572535061.db2.gz BJKUUOAEUOAVTN-SECBINFHSA-N 0 0 197.669 1.816 10 30 ADEERN CCOC(=O)[C@@H](C)C[C@@H](C)C=O 238295916 572535156 /nfs/dbraw/zinc/53/51/56/572535156.db2.gz XVMVUVZKRKUZQE-SFYZADRCSA-N 0 0 172.224 1.411 10 30 ADEERN CC[C@@](C#N)(CC(C)C)C(N)=O 238293634 572535168 /nfs/dbraw/zinc/53/51/68/572535168.db2.gz JTNBONDAUPSLNW-VIFPVBQESA-N 0 0 168.240 1.438 10 30 ADEERN C[C@H](C=NO)N(C)Cc1cccnc1 714479454 572535172 /nfs/dbraw/zinc/53/51/72/572535172.db2.gz HOUYOQDSSNOKEE-SECBINFHSA-N 0 0 193.250 1.362 10 30 ADEERN CCC(C)=NNC1CC1 307793865 572535173 /nfs/dbraw/zinc/53/51/73/572535173.db2.gz COLVYSORCJRGMS-UHFFFAOYSA-N 0 0 126.203 1.524 10 30 ADEERN C=C[C@H](C)[C@@H]1O[C@H](O)[C@@H](C)[C@H]1C 307409892 572535185 /nfs/dbraw/zinc/53/51/85/572535185.db2.gz GAKSKFPBPOBDFV-SVSWQMSJSA-N 0 0 170.252 1.798 10 30 ADEERN COC[C@](O)(C(C)C)[C@H](C)C#N 87501870 572535189 /nfs/dbraw/zinc/53/51/89/572535189.db2.gz KDEKEOUJPJKERE-BDAKNGLRSA-N 0 0 171.240 1.180 10 30 ADEERN Cn1nc(C#N)c2c(O)cccc21 250807255 572535217 /nfs/dbraw/zinc/53/52/17/572535217.db2.gz PSVGCKSVNZIRAX-UHFFFAOYSA-N 0 0 173.175 1.151 10 30 ADEERN CC#CCCNC(=O)C(C)=C(C)C 307444311 572536251 /nfs/dbraw/zinc/53/62/51/572536251.db2.gz BTUQFFMENGDTPJ-UHFFFAOYSA-N 0 0 179.263 1.872 10 30 ADEERN CC(C)=CC[NH2+]C[C@H](C)C#N 235132842 572535317 /nfs/dbraw/zinc/53/53/17/572535317.db2.gz YUHRYMGCILAWBO-SECBINFHSA-N 0 0 152.241 1.702 10 30 ADEERN C=C(C/C=C\C)[C@H](C)O 307793599 572535335 /nfs/dbraw/zinc/53/53/35/572535335.db2.gz BZTTYSQXEUWDQZ-LGYSABEFSA-N 0 0 126.199 1.890 10 30 ADEERN CC#CCn1ccnc1[C@H](O)CC 307412060 572535368 /nfs/dbraw/zinc/53/53/68/572535368.db2.gz HQBHRPIREOJLPG-SECBINFHSA-N 0 0 178.235 1.350 10 30 ADEERN C#CC[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 307446419 572535372 /nfs/dbraw/zinc/53/53/72/572535372.db2.gz HJHKYRWPSRDVEU-XKNYDFJKSA-N 0 0 150.221 1.417 10 30 ADEERN CCC(C)=NN(C)CC 307791800 572535476 /nfs/dbraw/zinc/53/54/76/572535476.db2.gz BKTRWLPLIPHPCF-UHFFFAOYSA-N 0 0 128.219 1.724 10 30 ADEERN CN(CCC=O)c1ccccc1C#N 87503155 572535662 /nfs/dbraw/zinc/53/56/62/572535662.db2.gz RCHLTRMELDLNBJ-UHFFFAOYSA-N 0 0 188.230 1.583 10 30 ADEERN CCOC(=O)CS[C@@H](C)CC=O 238294717 572535526 /nfs/dbraw/zinc/53/55/26/572535526.db2.gz IJMKIGMELKFGIZ-ZETCQYMHSA-N 0 0 190.264 1.260 10 30 ADEERN CCOC(=O)[C@@H](C)C[C@H](C)C=O 238295981 572535535 /nfs/dbraw/zinc/53/55/35/572535535.db2.gz XVMVUVZKRKUZQE-YUMQZZPRSA-N 0 0 172.224 1.411 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CC[C@H](CC(=O)[O-])C1 84380828 572535586 /nfs/dbraw/zinc/53/55/86/572535586.db2.gz VCRYKKLZGOQWIW-RKDXNWHRSA-N 0 0 183.251 1.358 10 30 ADEERN CC[C@H](C#N)[C@@](O)(COC)C1CC1 87501957 572535707 /nfs/dbraw/zinc/53/57/07/572535707.db2.gz ZVOWUVOEDRFQSI-SCZZXKLOSA-N 0 0 183.251 1.324 10 30 ADEERN COC[C@](O)(C(C)C)C(C)(C)C#N 87501922 572535857 /nfs/dbraw/zinc/53/58/57/572535857.db2.gz AYMHNLBGAHNTFU-JTQLQIEISA-N 0 0 185.267 1.570 10 30 ADEERN CC[C@H](C#N)[C@](O)(COC)C1CC1 87501963 572535899 /nfs/dbraw/zinc/53/58/99/572535899.db2.gz ZVOWUVOEDRFQSI-PSASIEDQSA-N 0 0 183.251 1.324 10 30 ADEERN C=CC[C@@](CC)(C(C)=O)C(N)=O 238293748 572536080 /nfs/dbraw/zinc/53/60/80/572536080.db2.gz FUFVFHLRHVBMPV-VIFPVBQESA-N 0 0 169.224 1.033 10 30 ADEERN Cc1nsc(-c2cn[nH]c2)c1C#N 74274432 572535917 /nfs/dbraw/zinc/53/59/17/572535917.db2.gz MRTQJQGHPLAEKI-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN C=CCCC1(O)CCC1 307414085 572535935 /nfs/dbraw/zinc/53/59/35/572535935.db2.gz VKBSHPNRVUFARX-UHFFFAOYSA-N 0 0 126.199 1.868 10 30 ADEERN C=CCSC[C@H](O)CC 307451340 572535952 /nfs/dbraw/zinc/53/59/52/572535952.db2.gz SBKGRHRVEWLRQR-SSDOTTSWSA-N 0 0 146.255 1.677 10 30 ADEERN COC[C@](O)(C(C)C)C1(C#N)CCC1 87501906 572537065 /nfs/dbraw/zinc/53/70/65/572537065.db2.gz UTLRZNCZENSHIT-NSHDSACASA-N 0 0 197.278 1.714 10 30 ADEERN Cn1nc2cc(O)ccc2c1C#N 250801195 572535981 /nfs/dbraw/zinc/53/59/81/572535981.db2.gz FUHLXWSDWKHLEJ-UHFFFAOYSA-N 0 0 173.175 1.151 10 30 ADEERN CC[C@@H](C)C(=O)OC[C@@H](C)C#N 308052609 572536026 /nfs/dbraw/zinc/53/60/26/572536026.db2.gz SQRJBGRTCVAWEA-JGVFFNPUSA-N 0 0 169.224 1.735 10 30 ADEERN COC[C@](O)(C(C)C)[C@@H](C)C#N 87501864 572536034 /nfs/dbraw/zinc/53/60/34/572536034.db2.gz KDEKEOUJPJKERE-IUCAKERBSA-N 0 0 171.240 1.180 10 30 ADEERN CC[C@@H](C#N)[C@@](O)(COC)C1CC1 87501954 572536039 /nfs/dbraw/zinc/53/60/39/572536039.db2.gz ZVOWUVOEDRFQSI-WPRPVWTQSA-N 0 0 183.251 1.324 10 30 ADEERN N#Cc1nc(-c2ccccc2F)no1 74276684 572536056 /nfs/dbraw/zinc/53/60/56/572536056.db2.gz RPKBFALZRVUURZ-UHFFFAOYSA-N 0 0 189.149 1.747 10 30 ADEERN C=C[C@](C)(CO)C/C=C/C(=O)OCC 238294086 572536121 /nfs/dbraw/zinc/53/61/21/572536121.db2.gz XQAWCEIOMSIEFS-MLRMMBSGSA-N 0 0 198.262 1.680 10 30 ADEERN N#CCCC[N@H+]1CC[C@H](CC(=O)[O-])C1 84380306 572536156 /nfs/dbraw/zinc/53/61/56/572536156.db2.gz KCPSNIKQVLRWAZ-SECBINFHSA-N 0 0 196.250 1.087 10 30 ADEERN C=C(C)C/C=C\[C@@H](C)O 307793847 572536173 /nfs/dbraw/zinc/53/61/73/572536173.db2.gz CNBGJTDNOKWMBQ-RZAAKKIOSA-N 0 0 126.199 1.890 10 30 ADEERN CC[C@H](CC(=O)OC)[C@@H](C)C=O 238293598 572536176 /nfs/dbraw/zinc/53/61/76/572536176.db2.gz IUSIFWQUUUMGNN-JGVFFNPUSA-N 0 0 172.224 1.411 10 30 ADEERN C#C[C@H](O)CCC/C=C/C(=O)OCC 238293773 572536207 /nfs/dbraw/zinc/53/62/07/572536207.db2.gz AHLCSOGGDYZZEN-PCYYEKQGSA-N 0 0 196.246 1.270 10 30 ADEERN CC[C@H](C#N)[C@@](O)(COC)C(C)C 87501848 572536232 /nfs/dbraw/zinc/53/62/32/572536232.db2.gz XHHDKVSPLPSCRG-NXEZZACHSA-N 0 0 185.267 1.570 10 30 ADEERN C#CC[C@@H](CO)C/C=C/CC 90628189 572536239 /nfs/dbraw/zinc/53/62/39/572536239.db2.gz NPOHYKKGJAHYNH-BRAIEQGRSA-N 0 0 152.237 1.975 10 30 ADEERN CC[C@@H](C#N)[C@](O)(COC)C1CC1 87501960 572536243 /nfs/dbraw/zinc/53/62/43/572536243.db2.gz ZVOWUVOEDRFQSI-WCBMZHEXSA-N 0 0 183.251 1.324 10 30 ADEERN CON=C(C)CSC 307791540 572536246 /nfs/dbraw/zinc/53/62/46/572536246.db2.gz UFLNFAJBVSTXMA-UHFFFAOYSA-N 0 0 133.216 1.372 10 30 ADEERN C#CC=CN=[N+]=[N-] 307445709 572536294 /nfs/dbraw/zinc/53/62/94/572536294.db2.gz VSLBIGQQPCJBEU-ARJAWSKDSA-N 0 0 93.089 1.444 10 30 ADEERN C=C[C@H](C)[N@@H+]1CC[C@H](CC(=O)[O-])C1 84380827 572536341 /nfs/dbraw/zinc/53/63/41/572536341.db2.gz VCRYKKLZGOQWIW-DTWKUNHWSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@H]([C@H]1COC(C)(C)O1)[C@@H](C)O 307451697 572536344 /nfs/dbraw/zinc/53/63/44/572536344.db2.gz SFGDJDDREHLUIZ-HRDYMLBCSA-N 0 0 186.251 1.321 10 30 ADEERN C#C[C@H](O)[C@H]1CC[C@H](CC)C1 307475214 572536349 /nfs/dbraw/zinc/53/63/49/572536349.db2.gz AZQZVUYBVFQBKC-GUBZILKMSA-N 0 0 152.237 1.807 10 30 ADEERN C=C[C@H]([NH3+])c1ccc(OCC)cc1N 238294247 572536362 /nfs/dbraw/zinc/53/63/62/572536362.db2.gz LVXDWEPNLWLMHG-JTQLQIEISA-N 0 0 192.262 1.853 10 30 ADEERN CCC(C)=NNCC1CC1 307791436 572536786 /nfs/dbraw/zinc/53/67/86/572536786.db2.gz QYGCQBYVWMGTAP-UHFFFAOYSA-N 0 0 140.230 1.772 10 30 ADEERN C#C[C@](C)(O)C[C@H](O)[C@H]1CC=CCC1 307469729 572536468 /nfs/dbraw/zinc/53/64/68/572536468.db2.gz NLGOEMGMMMMUII-SRVKXCTJSA-N 0 0 194.274 1.478 10 30 ADEERN Cc1nc2cc[nH]cc-2c1[C@H](O)C=O 74275023 572536492 /nfs/dbraw/zinc/53/64/92/572536492.db2.gz NNMWHNIBQYTNPE-SECBINFHSA-N 0 0 190.202 1.104 10 30 ADEERN CN=NC(C)CC(C)C 307791802 572536495 /nfs/dbraw/zinc/53/64/95/572536495.db2.gz BLUYUDBSLLIIRG-UHFFFAOYSA-N 0 0 128.219 1.628 10 30 ADEERN C#CCOC(=O)[C@@H]1CCC1(F)F 307438086 572536512 /nfs/dbraw/zinc/53/65/12/572536512.db2.gz VGZJNNJQABFKTB-LURJTMIESA-N 0 0 174.146 1.208 10 30 ADEERN Cn1nc2cc(O)ccc2c1CC#N 250809438 572536521 /nfs/dbraw/zinc/53/65/21/572536521.db2.gz UCPNTKIRSRXCRB-UHFFFAOYSA-N 0 0 187.202 1.345 10 30 ADEERN COC[C@@](O)(C(C)C)C(C)(C)C#N 87501925 572536532 /nfs/dbraw/zinc/53/65/32/572536532.db2.gz AYMHNLBGAHNTFU-SNVBAGLBSA-N 0 0 185.267 1.570 10 30 ADEERN COC[C@@](O)(C(C)C)[C@@H](C)C#N 87501867 572536550 /nfs/dbraw/zinc/53/65/50/572536550.db2.gz KDEKEOUJPJKERE-DTWKUNHWSA-N 0 0 171.240 1.180 10 30 ADEERN N#C[C@H](NCCO)C1CCCCCC1 84329765 572536552 /nfs/dbraw/zinc/53/65/52/572536552.db2.gz QRLDMPINOBIYAY-NSHDSACASA-N 0 0 196.294 1.431 10 30 ADEERN C=C[C@H](C)[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-] 84308067 572536557 /nfs/dbraw/zinc/53/65/57/572536557.db2.gz YLPGDNXDGUSDIZ-AEJSXWLSSA-N 0 0 197.278 1.651 10 30 ADEERN CCC[C@H](C#N)[C@@](O)(COC)C(C)C 87501896 572536564 /nfs/dbraw/zinc/53/65/64/572536564.db2.gz ALBTUVDSTZAWDN-GHMZBOCLSA-N 0 0 199.294 1.960 10 30 ADEERN CC[C@@H](C#N)[C@](O)(COC)C(C)C 87501851 572536570 /nfs/dbraw/zinc/53/65/70/572536570.db2.gz XHHDKVSPLPSCRG-UWVGGRQHSA-N 0 0 185.267 1.570 10 30 ADEERN C[C@@H](C=NO)N(C)Cc1cccnc1 714479459 572536578 /nfs/dbraw/zinc/53/65/78/572536578.db2.gz HOUYOQDSSNOKEE-VIFPVBQESA-N 0 0 193.250 1.362 10 30 ADEERN CCOC(=O)C(C)(C)C[C@H](C)C=O 238294354 572536581 /nfs/dbraw/zinc/53/65/81/572536581.db2.gz REPSLACWKUWGGK-QMMMGPOBSA-N 0 0 186.251 1.801 10 30 ADEERN N#CCc1cc(-c2cscn2)n[nH]1 74274436 572536587 /nfs/dbraw/zinc/53/65/87/572536587.db2.gz IYMIFVIEWODOQZ-UHFFFAOYSA-N 0 0 190.231 1.599 10 30 ADEERN N#C[C@@H](NCCO)C1CCCCCC1 84329763 572536591 /nfs/dbraw/zinc/53/65/91/572536591.db2.gz QRLDMPINOBIYAY-LLVKDONJSA-N 0 0 196.294 1.431 10 30 ADEERN CC[C@@H](C)C(=O)OC[C@H](C)C#N 308052602 572536636 /nfs/dbraw/zinc/53/66/36/572536636.db2.gz SQRJBGRTCVAWEA-HTQZYQBOSA-N 0 0 169.224 1.735 10 30 ADEERN CCOc1cc(C=NO)ccc1OC 250375992 572536639 /nfs/dbraw/zinc/53/66/39/572536639.db2.gz FVYXOGUMKIMTAT-UHFFFAOYSA-N 0 0 195.218 1.902 10 30 ADEERN C=C[C@]1(O)CCO[C@H](C(F)(F)F)C1 307417579 572536640 /nfs/dbraw/zinc/53/66/40/572536640.db2.gz WEFKIISPVVPTQU-BQBZGAKWSA-N 0 0 196.168 1.645 10 30 ADEERN C=C[C@H]1CC=C(C)C[C@H]1C(=O)CO 307435281 572536656 /nfs/dbraw/zinc/53/66/56/572536656.db2.gz RVRVWIYDSCLKIO-VHSXEESVSA-N 0 0 180.247 1.706 10 30 ADEERN CCC[C@@H](C#N)[C@@](O)(COC)C1CC1 87501994 572536674 /nfs/dbraw/zinc/53/66/74/572536674.db2.gz SUFRACNRSDEQKG-WDEREUQCSA-N 0 0 197.278 1.714 10 30 ADEERN CC[C@@](C#N)(CCC(C)C)C(N)=O 238294034 572536676 /nfs/dbraw/zinc/53/66/76/572536676.db2.gz LXJBEAVSPCWBRQ-JTQLQIEISA-N 0 0 182.267 1.828 10 30 ADEERN N#CCCC[N@H+]1CC[C@@H](CC(=O)[O-])C1 84380303 572536736 /nfs/dbraw/zinc/53/67/36/572536736.db2.gz KCPSNIKQVLRWAZ-VIFPVBQESA-N 0 0 196.250 1.087 10 30 ADEERN COC[C@@](O)(C(C)C)[C@H](C)C#N 87501873 572536739 /nfs/dbraw/zinc/53/67/39/572536739.db2.gz KDEKEOUJPJKERE-RKDXNWHRSA-N 0 0 171.240 1.180 10 30 ADEERN Cc1nc(-c2ncc[nH]2)sc1C#N 74274443 572536929 /nfs/dbraw/zinc/53/69/29/572536929.db2.gz WCILTVCOORJRDN-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN C#C[C@](C)(O)C[C@@H](O)[C@H]1CC=CCC1 307469748 572536969 /nfs/dbraw/zinc/53/69/69/572536969.db2.gz NLGOEMGMMMMUII-TUAOUCFPSA-N 0 0 194.274 1.478 10 30 ADEERN CCC[C@@H](C#N)[C@](O)(COC)C1CC1 87501998 572536974 /nfs/dbraw/zinc/53/69/74/572536974.db2.gz SUFRACNRSDEQKG-QWRGUYRKSA-N 0 0 197.278 1.714 10 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/nfs/dbraw/zinc/53/72/72/572537272.db2.gz AMXTXWBRDHNBDZ-JGVFFNPUSA-N 0 0 144.214 1.204 10 30 ADEERN CCOC(=O)C(C)(C)C[C@@H](C)C=O 238294290 572537343 /nfs/dbraw/zinc/53/73/43/572537343.db2.gz REPSLACWKUWGGK-MRVPVSSYSA-N 0 0 186.251 1.801 10 30 ADEERN C=CC[C@@](CC)(NC(C)=O)C(C)=O 238293908 572537354 /nfs/dbraw/zinc/53/73/54/572537354.db2.gz RITWNGWKFHKIFF-SNVBAGLBSA-N 0 0 183.251 1.436 10 30 ADEERN CC[C@](C)(C#N)[C@@](O)(COC)C1CC1 87501936 572537441 /nfs/dbraw/zinc/53/74/41/572537441.db2.gz PZAATZANUIMXCV-GHMZBOCLSA-N 0 0 197.278 1.714 10 30 ADEERN C=C[C@H](CO)Nc1ccc(C#N)cc1 307428734 572537451 /nfs/dbraw/zinc/53/74/51/572537451.db2.gz ARQWBRBKCAUKQO-SNVBAGLBSA-N 0 0 188.230 1.517 10 30 ADEERN COC[C@](O)(C1CC1)C(C)(C)C#N 87502026 572537456 /nfs/dbraw/zinc/53/74/56/572537456.db2.gz QMVLIEHIZNXARS-JTQLQIEISA-N 0 0 183.251 1.324 10 30 ADEERN CCC[C@H](C#N)[C@](O)(COC)C1CC1 87502002 572537479 /nfs/dbraw/zinc/53/74/79/572537479.db2.gz SUFRACNRSDEQKG-MNOVXSKESA-N 0 0 197.278 1.714 10 30 ADEERN C=C(C)[C@@H]1CC[C@](O)(CO)[C@H](C)C1 307498820 572537480 /nfs/dbraw/zinc/53/74/80/572537480.db2.gz SSBSDFDAQYWPPU-MXWKQRLJSA-N 0 0 184.279 1.722 10 30 ADEERN COC[C@](O)(C1CC1)C1(C#N)CCC1 87502008 572537481 /nfs/dbraw/zinc/53/74/81/572537481.db2.gz SEIHAQRFGGAXBB-NSHDSACASA-N 0 0 195.262 1.468 10 30 ADEERN CCC[C@H](C#N)[C@@](O)(COC)C1CC1 87501996 572537498 /nfs/dbraw/zinc/53/74/98/572537498.db2.gz SUFRACNRSDEQKG-GHMZBOCLSA-N 0 0 197.278 1.714 10 30 ADEERN Cc1cccc(Cl)c1C#CC[NH3+] 307442775 572537529 /nfs/dbraw/zinc/53/75/29/572537529.db2.gz APZZRPQMTNYQKY-UHFFFAOYSA-N 0 0 179.650 1.959 10 30 ADEERN CCC[C@H](C#N)[C@](O)(COC)C(C)C 87501902 572537597 /nfs/dbraw/zinc/53/75/97/572537597.db2.gz ALBTUVDSTZAWDN-MNOVXSKESA-N 0 0 199.294 1.960 10 30 ADEERN C=C[C@@H](CO)Nc1ccc(C#N)cc1 307428733 572537615 /nfs/dbraw/zinc/53/76/15/572537615.db2.gz ARQWBRBKCAUKQO-JTQLQIEISA-N 0 0 188.230 1.517 10 30 ADEERN CC[C@@](C)(C#N)[C@@](O)(COC)C(C)C 87501822 572537627 /nfs/dbraw/zinc/53/76/27/572537627.db2.gz VLOOBEWQBIYERM-WDEREUQCSA-N 0 0 199.294 1.960 10 30 ADEERN Cc1cccnc1N(C)[C@@H](C)C=O 714482728 572537688 /nfs/dbraw/zinc/53/76/88/572537688.db2.gz WXTTWCNYEPQOLN-VIFPVBQESA-N 0 0 178.235 1.414 10 30 ADEERN C[C@@H]1CCC[C@@H]([C@@H](C#N)NCCO)C1 84344020 572537697 /nfs/dbraw/zinc/53/76/97/572537697.db2.gz YPDRFPSEPWESGS-GMTAPVOTSA-N 0 0 196.294 1.287 10 30 ADEERN CC[C@@](C#N)(COC(N)=O)C(C)C 238295340 572537714 /nfs/dbraw/zinc/53/77/14/572537714.db2.gz ILGVYSMLDYJZGB-SECBINFHSA-N 0 0 184.239 1.658 10 30 ADEERN CCOC(=O)CS[C@H](C)CC=O 238295165 572537770 /nfs/dbraw/zinc/53/77/70/572537770.db2.gz IJMKIGMELKFGIZ-SSDOTTSWSA-N 0 0 190.264 1.260 10 30 ADEERN CC[C@](C)(C#N)[C@@](O)(COC)C(C)C 87501825 572537816 /nfs/dbraw/zinc/53/78/16/572537816.db2.gz VLOOBEWQBIYERM-GHMZBOCLSA-N 0 0 199.294 1.960 10 30 ADEERN CC1CCC([C@@H](C#N)NCCO)CC1 84339605 572537877 /nfs/dbraw/zinc/53/78/77/572537877.db2.gz IPGBPBAYTOUNNV-VQXHTEKXSA-N 0 0 196.294 1.287 10 30 ADEERN Cc1nc(-c2cc[nH]n2)sc1C#N 74274442 572537917 /nfs/dbraw/zinc/53/79/17/572537917.db2.gz JNGBSUWGDYHIRL-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN N#C[C@@H](CCOC1CC1)NC1CC1 713279755 572537928 /nfs/dbraw/zinc/53/79/28/572537928.db2.gz IHFYQLGFIRIMSO-SECBINFHSA-N 0 0 180.251 1.200 10 30 ADEERN CC[C@@](C)(C#N)[C@](O)(COC)C(C)C 87501827 572537939 /nfs/dbraw/zinc/53/79/39/572537939.db2.gz VLOOBEWQBIYERM-QWRGUYRKSA-N 0 0 199.294 1.960 10 30 ADEERN CC[C@](C)(C#N)[C@](O)(COC)C1CC1 87501942 572537955 /nfs/dbraw/zinc/53/79/55/572537955.db2.gz PZAATZANUIMXCV-MNOVXSKESA-N 0 0 197.278 1.714 10 30 ADEERN CC#CCC/C=C\CO 307792287 572538025 /nfs/dbraw/zinc/53/80/25/572538025.db2.gz BNMLGIYFHLPYLR-SREVYHEPSA-N 0 0 124.183 1.338 10 30 ADEERN Cc1nc(-c2c[nH]cn2)sc1C#N 74274440 572538035 /nfs/dbraw/zinc/53/80/35/572538035.db2.gz CBOFKSFDFCTVLK-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN COC[C@@](O)(C(C)C)C1(C#N)CCC1 87501909 572538064 /nfs/dbraw/zinc/53/80/64/572538064.db2.gz UTLRZNCZENSHIT-LLVKDONJSA-N 0 0 197.278 1.714 10 30 ADEERN 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190.337 1.677 10 30 ADEERN C[C@H](C#N)c1ccn(-c2ccon2)n1 74278250 572540968 /nfs/dbraw/zinc/54/09/68/572540968.db2.gz NPUANQCHCULZBR-SSDOTTSWSA-N 0 0 188.190 1.487 10 30 ADEERN Cc1ncoc1-c1nc(CC#N)c[nH]1 74278142 572541085 /nfs/dbraw/zinc/54/10/85/572541085.db2.gz MQOZLBIBZZYQMN-UHFFFAOYSA-N 0 0 188.190 1.439 10 30 ADEERN CC[C@@](C)(OCCC#N)C(C)=O 238299890 572541086 /nfs/dbraw/zinc/54/10/86/572541086.db2.gz GAQZSRDWAUJPCB-SECBINFHSA-N 0 0 169.224 1.674 10 30 ADEERN CCCC1(O)CN([C@@H](C)CC#N)C1 84374876 572541088 /nfs/dbraw/zinc/54/10/88/572541088.db2.gz AYLNVUYLWBECGC-VIFPVBQESA-N 0 0 182.267 1.135 10 30 ADEERN C=C1CC[C@H](O)O[C@]1(C)CC 196834835 572541109 /nfs/dbraw/zinc/54/11/09/572541109.db2.gz YIADVVMDDIIFOT-RKDXNWHRSA-N 0 0 156.225 1.840 10 30 ADEERN CC[C@@H](CC#N)N1CC(O)(C(C)C)C1 84376613 572541121 /nfs/dbraw/zinc/54/11/21/572541121.db2.gz AOOLBMXDDUUCKX-JTQLQIEISA-N 0 0 196.294 1.381 10 30 ADEERN C=C1CCN(C(=O)C2(C#N)CC2)C1 688697464 572541237 /nfs/dbraw/zinc/54/12/37/572541237.db2.gz BOMZEMPNOINAOK-UHFFFAOYSA-N 0 0 176.219 1.079 10 30 ADEERN Cc1[nH]c2c(N)cccc2c1CC=O 74277900 572541253 /nfs/dbraw/zinc/54/12/53/572541253.db2.gz RGDYRHZWFWOKME-UHFFFAOYSA-N 0 0 188.230 1.800 10 30 ADEERN C=C[C@]12CCC[C@@H]1[C@H](O)[C@H](C)O2 307582347 572541202 /nfs/dbraw/zinc/54/12/02/572541202.db2.gz UXZXBEAKFLZWIW-JLIMGVALSA-N 0 0 168.236 1.491 10 30 ADEERN CC[C@H](CC#N)N1CC(O)(CC)C1 84359182 572541305 /nfs/dbraw/zinc/54/13/05/572541305.db2.gz UDFULWDCPBGBNG-SECBINFHSA-N 0 0 182.267 1.135 10 30 ADEERN C=CCOC(=O)N[C@@H](C#N)[C@@H](C)CC 238297692 572541324 /nfs/dbraw/zinc/54/13/24/572541324.db2.gz BACJZXFJRXCQHT-IUCAKERBSA-N 0 0 196.250 1.837 10 30 ADEERN Cn1ccc(-c2noc(CC#N)n2)c1 74278222 572541837 /nfs/dbraw/zinc/54/18/37/572541837.db2.gz LJBMVWTZNBFVEH-UHFFFAOYSA-N 0 0 188.190 1.141 10 30 ADEERN CCC(=NNCCCO)C1CC1 308060530 572547045 /nfs/dbraw/zinc/54/70/45/572547045.db2.gz WGBRQNBFEAMVCM-UHFFFAOYSA-N 0 0 170.256 1.134 10 30 ADEERN CC[C@@](C)(O)CCCCC=O 238298184 572541361 /nfs/dbraw/zinc/54/13/61/572541361.db2.gz SRVCJJSTPJSPIO-SECBINFHSA-N 0 0 158.241 1.907 10 30 ADEERN CC(C)N[C@@H](C#N)CCOC1CC1 713280264 572541375 /nfs/dbraw/zinc/54/13/75/572541375.db2.gz LELRJFMBVWAYBE-SECBINFHSA-N 0 0 182.267 1.446 10 30 ADEERN Cc1nc(-c2nc(CC#N)c[nH]2)co1 74278144 572541377 /nfs/dbraw/zinc/54/13/77/572541377.db2.gz LWRPINCTIXVMJV-UHFFFAOYSA-N 0 0 188.190 1.439 10 30 ADEERN C[NH+](C)CCCCCC#CC(=O)[O-] 238297173 572541442 /nfs/dbraw/zinc/54/14/42/572541442.db2.gz OFTUYDSQDMLRDE-UHFFFAOYSA-N 0 0 183.251 1.196 10 30 ADEERN Cc1cc(-c2nc(CC#N)c[nH]2)on1 74278139 572541450 /nfs/dbraw/zinc/54/14/50/572541450.db2.gz MDDNFQVBSRUMHR-UHFFFAOYSA-N 0 0 188.190 1.439 10 30 ADEERN O=C1C=CCCCOCC1 307794869 572541474 /nfs/dbraw/zinc/54/14/74/572541474.db2.gz AVKYVGLDVACWDM-UHFFFAOYSA-N 0 0 140.182 1.312 10 30 ADEERN C=CC[C@H](O)c1c(C)cnn1C 307541028 572541514 /nfs/dbraw/zinc/54/15/14/572541514.db2.gz RNYVCFMZEKYIKU-QMMMGPOBSA-N 0 0 166.224 1.338 10 30 ADEERN C=C[C@@H](OC(=O)NC)[Si](C)(C)C 238299815 572541518 /nfs/dbraw/zinc/54/15/18/572541518.db2.gz NSZWWAOYLMCSSV-ZETCQYMHSA-N 0 0 187.315 1.774 10 30 ADEERN C=C[C@H](O)[C@]1(C)CCC=C[C@H]1[NH+](C)C 307513404 572541527 /nfs/dbraw/zinc/54/15/27/572541527.db2.gz FSZVVWUYLYNPHE-GRYCIOLGSA-N 0 0 195.306 1.820 10 30 ADEERN C=C[C@@](O)(CC)c1ccccc1CO 238298530 572541554 /nfs/dbraw/zinc/54/15/54/572541554.db2.gz XPLCMWQTYUNPBI-GFCCVEGCSA-N 0 0 192.258 1.963 10 30 ADEERN C=COCC1=CC(=O)CCC1 196840087 572541587 /nfs/dbraw/zinc/54/15/87/572541587.db2.gz FEMYQTPPODDZKJ-UHFFFAOYSA-N 0 0 152.193 1.826 10 30 ADEERN Cc1ncc(-c2c[nH]c(CC#N)n2)o1 74278107 572541606 /nfs/dbraw/zinc/54/16/06/572541606.db2.gz IRKRHNKHSZUDSV-UHFFFAOYSA-N 0 0 188.190 1.439 10 30 ADEERN C/C=C/C=N\[C@H](CC)CO 307794740 572541645 /nfs/dbraw/zinc/54/16/45/572541645.db2.gz KCCKNJPKWYAPPR-FQZRHMCISA-N 0 0 141.214 1.404 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H]1C=CCCC1 307504006 572541646 /nfs/dbraw/zinc/54/16/46/572541646.db2.gz PHSXGAVZQKJFMK-ZJUUUORDSA-N 0 0 178.231 1.908 10 30 ADEERN CCCC1(O)CN([C@H](CC)CC#N)C1 84363262 572541647 /nfs/dbraw/zinc/54/16/47/572541647.db2.gz PMQLUAWPTUSVIF-SNVBAGLBSA-N 0 0 196.294 1.525 10 30 ADEERN C=C[C@@H]1NC(=O)O[C@H](CC)[C@@H]1C 222267939 572541665 /nfs/dbraw/zinc/54/16/65/572541665.db2.gz CFJXJYRBIZDWJM-GJMOJQLCSA-N 0 0 169.224 1.696 10 30 ADEERN C=C(C)CN1CC(O)(CCC)C1 84374721 572541666 /nfs/dbraw/zinc/54/16/66/572541666.db2.gz PINWJONRFFMHQY-UHFFFAOYSA-N 0 0 169.268 1.409 10 30 ADEERN CC[C@H](CC#N)N1CC(O)(C(C)C)C1 84376614 572541685 /nfs/dbraw/zinc/54/16/85/572541685.db2.gz AOOLBMXDDUUCKX-SNVBAGLBSA-N 0 0 196.294 1.381 10 30 ADEERN C[C@@H](C#N)c1cnc(-c2c[nH]cn2)o1 74278110 572541693 /nfs/dbraw/zinc/54/16/93/572541693.db2.gz QGYLKYQGLIVFKS-LURJTMIESA-N 0 0 188.190 1.692 10 30 ADEERN C=C1CC[C@H](O)O[C@@]1(C)CC 196834847 572541698 /nfs/dbraw/zinc/54/16/98/572541698.db2.gz YIADVVMDDIIFOT-BDAKNGLRSA-N 0 0 156.225 1.840 10 30 ADEERN C#CCON=c1[nH]c(C)cs1 307582983 572541710 /nfs/dbraw/zinc/54/17/10/572541710.db2.gz XCNJPLIYHDALDZ-UHFFFAOYSA-N 0 0 168.221 1.428 10 30 ADEERN C=C[C@@H](O)c1ccc(C)nn1 307530133 572541772 /nfs/dbraw/zinc/54/17/72/572541772.db2.gz NEFIGUMSDNNUHA-MRVPVSSYSA-N 0 0 150.181 1.004 10 30 ADEERN O=C1C=CCC[C@H]2C[C@H]2C1 307794583 572541810 /nfs/dbraw/zinc/54/18/10/572541810.db2.gz ALJCENUMOWZLDX-YUMQZZPRSA-N 0 0 136.194 1.932 10 30 ADEERN C#CC[C@](C)(OC(=O)NC)C(C)C 238299653 572541822 /nfs/dbraw/zinc/54/18/22/572541822.db2.gz RKHAILDTQZBOLO-JTQLQIEISA-N 0 0 183.251 1.780 10 30 ADEERN O=C1C=C[C@@H]2CC=C[C@H]12 196833339 572542498 /nfs/dbraw/zinc/54/24/98/572542498.db2.gz LPKKACQTGYKIJL-BQBZGAKWSA-N 0 0 120.151 1.318 10 30 ADEERN C=C[C@@](C)(CC)O[C@@H](C)CO 238300131 572544224 /nfs/dbraw/zinc/54/42/24/572544224.db2.gz MVRPRLZDUPSQRQ-IUCAKERBSA-N 0 0 158.241 1.739 10 30 ADEERN CCC1(O)CN(CCC(C)(C)C#N)C1 84360612 572541890 /nfs/dbraw/zinc/54/18/90/572541890.db2.gz MEUAFDQGHAPUPS-UHFFFAOYSA-N 0 0 196.294 1.383 10 30 ADEERN C=C1CCC[C@@H]1[C@H](CO)OC 222264164 572541893 /nfs/dbraw/zinc/54/18/93/572541893.db2.gz JAILOEJOCCTBNH-IUCAKERBSA-N 0 0 156.225 1.350 10 30 ADEERN CC[C@H](C)[C@H](C#N)NC(=O)OC 238297627 572541967 /nfs/dbraw/zinc/54/19/67/572541967.db2.gz WOGNWQLDMNCOLW-BQBZGAKWSA-N 0 0 170.212 1.281 10 30 ADEERN C=CC[C@H]1CC=C[C@H]1O 307563989 572541978 /nfs/dbraw/zinc/54/19/78/572541978.db2.gz BBCPEIUVRRAPSI-JGVFFNPUSA-N 0 0 124.183 1.500 10 30 ADEERN C#CC(C)(C)NCc1cocn1 307514382 572542003 /nfs/dbraw/zinc/54/20/03/572542003.db2.gz SSWBZDGTNADGCQ-UHFFFAOYSA-N 0 0 164.208 1.176 10 30 ADEERN C#CC[C@H](O)c1ccc(C=O)cc1 196833723 572542011 /nfs/dbraw/zinc/54/20/11/572542011.db2.gz XULJDUQVXBRVOS-NSHDSACASA-N 0 0 174.199 1.556 10 30 ADEERN C=CCO[C@@H]1CCC(=O)[C@@H]1CC 238298938 572542014 /nfs/dbraw/zinc/54/20/14/572542014.db2.gz WWURGKMEHGASNJ-WCBMZHEXSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)N[C@H](C#N)CCOC1CC1 713280265 572542066 /nfs/dbraw/zinc/54/20/66/572542066.db2.gz LELRJFMBVWAYBE-VIFPVBQESA-N 0 0 182.267 1.446 10 30 ADEERN C=C(C)CCCNO 196836683 572542116 /nfs/dbraw/zinc/54/21/16/572542116.db2.gz YBGYIXXBUOMGFE-UHFFFAOYSA-N 0 0 115.176 1.322 10 30 ADEERN C#CC[C@@H](O)c1ccc(C=O)cc1 196833736 572542133 /nfs/dbraw/zinc/54/21/33/572542133.db2.gz XULJDUQVXBRVOS-LLVKDONJSA-N 0 0 174.199 1.556 10 30 ADEERN CC[C@H](C)C=NNC[C@H](C)C#N 308057305 572542154 /nfs/dbraw/zinc/54/21/54/572542154.db2.gz UZCHOBVIGPIRGD-DTWKUNHWSA-N 0 0 167.256 1.768 10 30 ADEERN C=C(C)[C@H]1C[C@@H]1CCO 307571365 572542208 /nfs/dbraw/zinc/54/22/08/572542208.db2.gz DZMHOJGRGZHMRN-JGVFFNPUSA-N 0 0 126.199 1.581 10 30 ADEERN C=C1CC[C@@H](O)O[C@@]1(C)CC 196834877 572542220 /nfs/dbraw/zinc/54/22/20/572542220.db2.gz YIADVVMDDIIFOT-IUCAKERBSA-N 0 0 156.225 1.840 10 30 ADEERN CCOC/C=C\CC[C@H]1CO1 207947939 572542298 /nfs/dbraw/zinc/54/22/98/572542298.db2.gz LFGHTAFUFTWVRD-LVCFMKKZSA-N 0 0 156.225 1.758 10 30 ADEERN C#C[C@@H](O)C(C)(C)CC=C 196833484 572542303 /nfs/dbraw/zinc/54/23/03/572542303.db2.gz NUZYLGNPFMPNOZ-MRVPVSSYSA-N 0 0 138.210 1.583 10 30 ADEERN O=C1C=C[C@@H]2CC=C[C@@H]12 196833319 572542307 /nfs/dbraw/zinc/54/23/07/572542307.db2.gz LPKKACQTGYKIJL-NKWVEPMBSA-N 0 0 120.151 1.318 10 30 ADEERN O=C1C=C[C@H]2CC=C[C@H]12 196833367 572542348 /nfs/dbraw/zinc/54/23/48/572542348.db2.gz LPKKACQTGYKIJL-RQJHMYQMSA-N 0 0 120.151 1.318 10 30 ADEERN C#C[C@H](O)CCCC(=C)C 196836573 572542379 /nfs/dbraw/zinc/54/23/79/572542379.db2.gz SFBVHGWUXGLNEY-VIFPVBQESA-N 0 0 138.210 1.727 10 30 ADEERN C=CC#C[C@@](C)(CC)OCCO 238300026 572542395 /nfs/dbraw/zinc/54/23/95/572542395.db2.gz BULLEUZQKHHLRC-SNVBAGLBSA-N 0 0 168.236 1.353 10 30 ADEERN C#C[C@H](C)OC(=O)c1coc(C)n1 307510075 572542440 /nfs/dbraw/zinc/54/24/40/572542440.db2.gz KEWGNODNUDWKFG-LURJTMIESA-N 0 0 179.175 1.162 10 30 ADEERN C=C[C@@H](C)N1CC(O)(CCC)C1 84363328 572542485 /nfs/dbraw/zinc/54/24/85/572542485.db2.gz SAIOPNIPUVXJIX-SECBINFHSA-N 0 0 169.268 1.408 10 30 ADEERN C=CCOC(=O)N1CC(O)(C(C)C)C1 84375599 572542552 /nfs/dbraw/zinc/54/25/52/572542552.db2.gz RHUINTOBGMMWKD-UHFFFAOYSA-N 0 0 199.250 1.012 10 30 ADEERN C#C[C@@H]1C[C@@H]2CCC[C@@H]2C[C@H]1O 307514255 572542555 /nfs/dbraw/zinc/54/25/55/572542555.db2.gz GHIMBYVQUKVHCQ-LMLFDSFASA-N 0 0 164.248 1.807 10 30 ADEERN CC(CSC(C)(C)C)=NN 307796542 572542566 /nfs/dbraw/zinc/54/25/66/572542566.db2.gz ULBLCQGLSZBLNJ-UHFFFAOYSA-N 0 0 160.286 1.853 10 30 ADEERN C=C1C[C@@H]2[C@@H]3C[C@@H](C=C3CO)[C@H]12 307525352 572542568 /nfs/dbraw/zinc/54/25/68/572542568.db2.gz CABVSGDYMOKNQU-WKJUBOCMSA-N 0 0 162.232 1.747 10 30 ADEERN CC[C@@H](CC#N)N1CC(O)(C2CC2)C1 84376953 572542618 /nfs/dbraw/zinc/54/26/18/572542618.db2.gz AJQAMPNPCAWLIT-JTQLQIEISA-N 0 0 194.278 1.135 10 30 ADEERN C=CC[C@H](O)Cc1csnn1 307564981 572542620 /nfs/dbraw/zinc/54/26/20/572542620.db2.gz MHVDVXOKMPAZLY-ZETCQYMHSA-N 0 0 170.237 1.018 10 30 ADEERN CC[C@H](CC=O)C(=O)c1ccncc1 238297238 572542656 /nfs/dbraw/zinc/54/26/56/572542656.db2.gz GOWUXHLRNRXLRL-SECBINFHSA-N 0 0 191.230 1.880 10 30 ADEERN CC(C)C[C@@H](O)CC=NO 307794833 572542692 /nfs/dbraw/zinc/54/26/92/572542692.db2.gz KFSWLYRIEDQWDS-ZETCQYMHSA-N 0 0 145.202 1.244 10 30 ADEERN CC[C@H](CC=O)O[C@H]1CCCCO1 238297438 572542714 /nfs/dbraw/zinc/54/27/14/572542714.db2.gz OJMSGDPOBSTBHF-ZJUUUORDSA-N 0 0 186.251 1.897 10 30 ADEERN CC[C@H](CC=O)O[C@@H]1CCCCO1 238297425 572542723 /nfs/dbraw/zinc/54/27/23/572542723.db2.gz OJMSGDPOBSTBHF-NXEZZACHSA-N 0 0 186.251 1.897 10 30 ADEERN CC[C@H](C)[C@@H](OCOC)[C@@H](C)C=O 238299573 572542820 /nfs/dbraw/zinc/54/28/20/572542820.db2.gz RYICTTLSZQUOAX-LPEHRKFASA-N 0 0 188.267 1.857 10 30 ADEERN C=C(C)CNN=CCCC 307796483 572542836 /nfs/dbraw/zinc/54/28/36/572542836.db2.gz UIIRLNSDBYVECQ-UHFFFAOYSA-N 0 0 140.230 1.938 10 30 ADEERN C=C[C@@H]1C2=CCC[C@H]2C[C@H]1O 307550236 572542890 /nfs/dbraw/zinc/54/28/90/572542890.db2.gz OKDOZYACONZWHQ-QXFUBDJGSA-N 0 0 150.221 1.890 10 30 ADEERN C#CC(=O)N(C1CCCC1)C1CC1 307576749 572542902 /nfs/dbraw/zinc/54/29/02/572542902.db2.gz KPFLLONOFIYZIB-UHFFFAOYSA-N 0 0 177.247 1.553 10 30 ADEERN Cc1cnccc1CN(C)[C@@H](C)C=O 714491226 572542975 /nfs/dbraw/zinc/54/29/75/572542975.db2.gz PGJQPBNPQSYTKL-JTQLQIEISA-N 0 0 192.262 1.409 10 30 ADEERN CCN[C@@](C)(C#N)CCOC1CC1 713280230 572542987 /nfs/dbraw/zinc/54/29/87/572542987.db2.gz KCWKSFYCHFLUBB-SNVBAGLBSA-N 0 0 182.267 1.447 10 30 ADEERN C=C(C[N@H+]1C[C@H](C)CC1(C)C)C(=O)[O-] 307506110 572542991 /nfs/dbraw/zinc/54/29/91/572542991.db2.gz LMEICKUWEOLFCE-MRVPVSSYSA-N 0 0 197.278 1.748 10 30 ADEERN Cc1cnccc1CN(C)[C@H](C)C=O 714491227 572543004 /nfs/dbraw/zinc/54/30/04/572543004.db2.gz PGJQPBNPQSYTKL-SNVBAGLBSA-N 0 0 192.262 1.409 10 30 ADEERN CCCN[C@@](C)(C#N)COC1CC1 713280220 572543027 /nfs/dbraw/zinc/54/30/27/572543027.db2.gz JWUSIEXASOUKLB-JTQLQIEISA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@H](CC=O)CC(=O)OC 238297300 572543076 /nfs/dbraw/zinc/54/30/76/572543076.db2.gz QKMOSHKBIGAJRM-SSDOTTSWSA-N 0 0 158.197 1.165 10 30 ADEERN C=C[C@H](C)N1CC(O)(CCC)C1 84363325 572543099 /nfs/dbraw/zinc/54/30/99/572543099.db2.gz SAIOPNIPUVXJIX-VIFPVBQESA-N 0 0 169.268 1.408 10 30 ADEERN C=CCOC(=O)N1CC(O)(CCC)C1 84362242 572543117 /nfs/dbraw/zinc/54/31/17/572543117.db2.gz BMJTVGHCDVQWRW-UHFFFAOYSA-N 0 0 199.250 1.156 10 30 ADEERN C=C(C)/C=C/[C@H](O)CC 222261640 572543123 /nfs/dbraw/zinc/54/31/23/572543123.db2.gz XJWRCCVEHFETLQ-HQZHTGGTSA-N 0 0 126.199 1.890 10 30 ADEERN C=C[C@H](OC(=O)NC)[Si](C)(C)C 238298935 572543141 /nfs/dbraw/zinc/54/31/41/572543141.db2.gz NSZWWAOYLMCSSV-SSDOTTSWSA-N 0 0 187.315 1.774 10 30 ADEERN C#C[C@@](C)(CC)OC(=O)NC(C)C 238299461 572543151 /nfs/dbraw/zinc/54/31/51/572543151.db2.gz OCXHWFJKRVCXNW-JTQLQIEISA-N 0 0 183.251 1.923 10 30 ADEERN CC[C@H](C)C=NNC[C@@H](C)C#N 308057312 572543165 /nfs/dbraw/zinc/54/31/65/572543165.db2.gz UZCHOBVIGPIRGD-IUCAKERBSA-N 0 0 167.256 1.768 10 30 ADEERN C=C[C@@H]1NC(=O)O[C@@H](CC)[C@H]1C 222268112 572543193 /nfs/dbraw/zinc/54/31/93/572543193.db2.gz CFJXJYRBIZDWJM-FXQIFTODSA-N 0 0 169.224 1.696 10 30 ADEERN C=CC[C@@H](O)Cc1csnn1 307564971 572543312 /nfs/dbraw/zinc/54/33/12/572543312.db2.gz MHVDVXOKMPAZLY-SSDOTTSWSA-N 0 0 170.237 1.018 10 30 ADEERN CCCN[C@H](C#N)CCOC1CC1 713280224 572543380 /nfs/dbraw/zinc/54/33/80/572543380.db2.gz JZRNLCCSRZGTQG-VIFPVBQESA-N 0 0 182.267 1.447 10 30 ADEERN CCCN[C@@H](C#N)[C@H](C)OC1CC1 713282274 572545155 /nfs/dbraw/zinc/54/51/55/572545155.db2.gz MNDLMAIWWCELTE-WPRPVWTQSA-N 0 0 182.267 1.446 10 30 ADEERN C=C[C@@H]1C[C@H](OC)[C@@H](C=C)O[C@@H]1O 307516465 572543484 /nfs/dbraw/zinc/54/34/84/572543484.db2.gz SNHFAUNNGWWCMV-IMSYWVGJSA-N 0 0 184.235 1.097 10 30 ADEERN CCCC1(O)CN([C@@H](C#N)CC)C1 84374753 572543505 /nfs/dbraw/zinc/54/35/05/572543505.db2.gz XCRKXHVTZJMLOI-SECBINFHSA-N 0 0 182.267 1.135 10 30 ADEERN CC[C@@H](C)C=NNC[C@@H](C)C#N 308057293 572543506 /nfs/dbraw/zinc/54/35/06/572543506.db2.gz UZCHOBVIGPIRGD-BDAKNGLRSA-N 0 0 167.256 1.768 10 30 ADEERN CCCC1(O)CN([C@H](C#N)CC)C1 84374752 572543514 /nfs/dbraw/zinc/54/35/14/572543514.db2.gz XCRKXHVTZJMLOI-VIFPVBQESA-N 0 0 182.267 1.135 10 30 ADEERN C=C(Cl)CN1CC(O)(CCC)C1 84363805 572543554 /nfs/dbraw/zinc/54/35/54/572543554.db2.gz FCTZYFCQAGDNMG-UHFFFAOYSA-N 0 0 189.686 1.586 10 30 ADEERN CC[C@@H](CC#N)N1CC(O)(CC)C1 84359178 572543593 /nfs/dbraw/zinc/54/35/93/572543593.db2.gz UDFULWDCPBGBNG-VIFPVBQESA-N 0 0 182.267 1.135 10 30 ADEERN CC#C[C@@H](O)c1ccnn1C(C)C 307565859 572543653 /nfs/dbraw/zinc/54/36/53/572543653.db2.gz NDGAERRMDALRKJ-SNVBAGLBSA-N 0 0 178.235 1.521 10 30 ADEERN N#C[C@]1(N)CCC[C@H](COC2CC2)C1 713280261 572543662 /nfs/dbraw/zinc/54/36/62/572543662.db2.gz LDBKVDXPMAFEHE-ONGXEEELSA-N 0 0 194.278 1.577 10 30 ADEERN CCN[C@](C)(C#N)CCOC1CC1 713280229 572543667 /nfs/dbraw/zinc/54/36/67/572543667.db2.gz KCWKSFYCHFLUBB-JTQLQIEISA-N 0 0 182.267 1.447 10 30 ADEERN C#CCONCCCCC 307540109 572543669 /nfs/dbraw/zinc/54/36/69/572543669.db2.gz VJMDAWHBJOQVMB-UHFFFAOYSA-N 0 0 141.214 1.331 10 30 ADEERN C#C[C@H](O)[C@@H]1[C@H](C)C=CC[C@H]1C 307512274 572543733 /nfs/dbraw/zinc/54/37/33/572543733.db2.gz MFFVSVUZEYKYOE-CHWFTXMASA-N 0 0 164.248 1.829 10 30 ADEERN CCCN[C@@H](C#N)CCOC1CC1 713280223 572543772 /nfs/dbraw/zinc/54/37/72/572543772.db2.gz JZRNLCCSRZGTQG-SECBINFHSA-N 0 0 182.267 1.447 10 30 ADEERN CO[C@H](C)C=NN[C@@H](C)C(F)F 393489794 572543796 /nfs/dbraw/zinc/54/37/96/572543796.db2.gz MUKKWUBQKHPTLI-RITPCOANSA-N 0 0 180.198 1.250 10 30 ADEERN CCOC(=O)[C@@H](C=O)[C@H]1C=CCCC1 238301472 572543812 /nfs/dbraw/zinc/54/38/12/572543812.db2.gz BJEVNUKWXYNAFO-UWVGGRQHSA-N 0 0 196.246 1.721 10 30 ADEERN CCCC1(O)CN(CCCC#N)C1 84363276 572543813 /nfs/dbraw/zinc/54/38/13/572543813.db2.gz DHJZTPIKTWOOSG-UHFFFAOYSA-N 0 0 182.267 1.137 10 30 ADEERN C=C[C@H](C)[C@H](C=O)C(=O)OCC 238301462 572543849 /nfs/dbraw/zinc/54/38/49/572543849.db2.gz UPDQDQXYMDXGCH-YUMQZZPRSA-N 0 0 170.208 1.187 10 30 ADEERN C#CCCNC(=O)C1CC(C)C1 307540045 572543840 /nfs/dbraw/zinc/54/38/40/572543840.db2.gz QVWKHPAMVMZFTM-UHFFFAOYSA-N 0 0 165.236 1.172 10 30 ADEERN C#C[C@@](C)(CC(C)C)OC(=O)NC 238300398 572543857 /nfs/dbraw/zinc/54/38/57/572543857.db2.gz NMPWWSQOHTUFNR-JTQLQIEISA-N 0 0 183.251 1.780 10 30 ADEERN CCOC(=O)[C@@H](C=O)[C@@H]1C=CCCC1 238301484 572543862 /nfs/dbraw/zinc/54/38/62/572543862.db2.gz BJEVNUKWXYNAFO-ZJUUUORDSA-N 0 0 196.246 1.721 10 30 ADEERN C=CCO[C@@H]1[C@@H](O)C[C@H]2OCCC[C@@H]12 307560706 572543888 /nfs/dbraw/zinc/54/38/88/572543888.db2.gz YEDGZWMVNFHZGB-YTWAJWBKSA-N 0 0 198.262 1.117 10 30 ADEERN Cc1cnc(CN(C)[C@H](C)C=O)o1 714490937 572543893 /nfs/dbraw/zinc/54/38/93/572543893.db2.gz MVWMITAGIYELLG-SSDOTTSWSA-N 0 0 182.223 1.002 10 30 ADEERN C=C(C)Cn1ccc([C@H](C)O)n1 307548288 572543898 /nfs/dbraw/zinc/54/38/98/572543898.db2.gz MDGSDFJQKMOZRR-QMMMGPOBSA-N 0 0 166.224 1.513 10 30 ADEERN C=C1C=C[C@H](CO)O[C@H]1OC(C)C 307572517 572543904 /nfs/dbraw/zinc/54/39/04/572543904.db2.gz FNKZZQKEYLFLKM-NXEZZACHSA-N 0 0 184.235 1.241 10 30 ADEERN C=CC[C@@H](CC#CCO)C(=O)OCC 238305020 572543925 /nfs/dbraw/zinc/54/39/25/572543925.db2.gz LWAQKJHAQQQNRY-JTQLQIEISA-N 0 0 196.246 1.128 10 30 ADEERN C=C[C@H](C(=O)OCC)[C@H](O)CC 238301372 572543931 /nfs/dbraw/zinc/54/39/31/572543931.db2.gz YAGKSQSNCASHML-JGVFFNPUSA-N 0 0 172.224 1.123 10 30 ADEERN CCCC1(O)CN([C@H](C)CC#N)C1 84374877 572543936 /nfs/dbraw/zinc/54/39/36/572543936.db2.gz AYLNVUYLWBECGC-SECBINFHSA-N 0 0 182.267 1.135 10 30 ADEERN CC[C@@](CC=O)(SC)C(=O)OC 238301008 572543948 /nfs/dbraw/zinc/54/39/48/572543948.db2.gz JDHGMWVJOINKOY-QMMMGPOBSA-N 0 0 190.264 1.260 10 30 ADEERN CCCC1(O)CN([C@@H](CC)CC#N)C1 84363256 572543950 /nfs/dbraw/zinc/54/39/50/572543950.db2.gz PMQLUAWPTUSVIF-JTQLQIEISA-N 0 0 196.294 1.525 10 30 ADEERN C#CC[C@@](C)(OC(=O)NC)C(C)C 238300384 572543977 /nfs/dbraw/zinc/54/39/77/572543977.db2.gz RKHAILDTQZBOLO-SNVBAGLBSA-N 0 0 183.251 1.780 10 30 ADEERN C=C(C)[C@H](O)[C@H]1C[C@@H]1CC 307503673 572544071 /nfs/dbraw/zinc/54/40/71/572544071.db2.gz XGMZVFLTTALIJL-CIUDSAMLSA-N 0 0 140.226 1.970 10 30 ADEERN CCOP(=O)(C#CC=O)OCC 238300416 572544120 /nfs/dbraw/zinc/54/41/20/572544120.db2.gz OASBVCPNMYQVOB-UHFFFAOYSA-N 0 0 190.135 1.412 10 30 ADEERN CCOC(=O)C(=CO)c1ccco1 238301518 572544498 /nfs/dbraw/zinc/54/44/98/572544498.db2.gz QUEZRSVXSPPTQO-ZETCQYMHSA-N 0 0 182.175 1.125 10 30 ADEERN C=C1C[C@H](CO)C[C@H]2CCC[C@@]2(O)C1 307582915 572544137 /nfs/dbraw/zinc/54/41/37/572544137.db2.gz WTUPXJDQXRLUNL-QJPTWQEYSA-N 0 0 196.290 1.866 10 30 ADEERN C=C[C@]1(C)CC[C@H](O)[C@](C)(O)C1 307522514 572544147 /nfs/dbraw/zinc/54/41/47/572544147.db2.gz HUXKDYXYEHGPAP-IVZWLZJFSA-N 0 0 170.252 1.475 10 30 ADEERN Cc1cc(-c2nc(CC#N)c[nH]2)c[nH]1 74280512 572544174 /nfs/dbraw/zinc/54/41/74/572544174.db2.gz YYSHLJMESBTRSO-UHFFFAOYSA-N 0 0 186.218 1.779 10 30 ADEERN CC[C@](C)(O)C#Cc1cc(C)ns1 307529363 572544191 /nfs/dbraw/zinc/54/41/91/572544191.db2.gz OMLAXMWSEWWQSV-JTQLQIEISA-N 0 0 195.287 1.964 10 30 ADEERN C#CC(/C=C/C)=C(\C)CO 307797208 572544197 /nfs/dbraw/zinc/54/41/97/572544197.db2.gz LHKJCFQGRYIWCX-UFEJRDAESA-N 0 0 136.194 1.505 10 30 ADEERN CO[C@@H](C)C=NN[C@H](C)C(F)F 393489792 572544200 /nfs/dbraw/zinc/54/42/00/572544200.db2.gz MUKKWUBQKHPTLI-NTSWFWBYSA-N 0 0 180.198 1.250 10 30 ADEERN C=C[C@@H](O)c1ccc(C)c(C)n1 307530016 572544232 /nfs/dbraw/zinc/54/42/32/572544232.db2.gz MOKPKXLTENTVSU-SNVBAGLBSA-N 0 0 163.220 1.918 10 30 ADEERN CC[C@](C#N)(CCC(C)C)C(N)=O 238301058 572544247 /nfs/dbraw/zinc/54/42/47/572544247.db2.gz LXJBEAVSPCWBRQ-SNVBAGLBSA-N 0 0 182.267 1.828 10 30 ADEERN C#C[C@@](C)(CC)Nc1ncc(F)cn1 307564023 572544311 /nfs/dbraw/zinc/54/43/11/572544311.db2.gz PYWDZNDGKMFQID-JTQLQIEISA-N 0 0 193.225 1.830 10 30 ADEERN C#CC(/C=C\C)=C(\C)CO 307797201 572544342 /nfs/dbraw/zinc/54/43/42/572544342.db2.gz LHKJCFQGRYIWCX-KDAARUEYSA-N 0 0 136.194 1.505 10 30 ADEERN Cc1cnc(CN(C)[C@@H](C)C=O)o1 714490938 572544297 /nfs/dbraw/zinc/54/42/97/572544297.db2.gz MVWMITAGIYELLG-ZETCQYMHSA-N 0 0 182.223 1.002 10 30 ADEERN C=C[C@@](C)(CC)O[C@H](C)CO 238300156 572544302 /nfs/dbraw/zinc/54/43/02/572544302.db2.gz MVRPRLZDUPSQRQ-BDAKNGLRSA-N 0 0 158.241 1.739 10 30 ADEERN C=C(CC)CNc1cnnn1C 307535431 572544305 /nfs/dbraw/zinc/54/43/05/572544305.db2.gz RKELRCLGHYUVBE-UHFFFAOYSA-N 0 0 166.228 1.193 10 30 ADEERN C=CC[C@]([NH3+])(CCC)[P@@H](=O)[O-] 307798519 572544383 /nfs/dbraw/zinc/54/43/83/572544383.db2.gz MVWFGERSDDKZLM-SSDOTTSWSA-N 0 0 177.184 1.485 10 30 ADEERN C=C1C[C@@H]2C[C@@H]3CO[C@H](O)[C@]3(C)[C@@H]2C1 307542282 572544398 /nfs/dbraw/zinc/54/43/98/572544398.db2.gz SZBCHCAGPQBLNN-JCIQBVFBSA-N 0 0 194.274 1.944 10 30 ADEERN C=C[C@@H]1NC(=O)O[C@H](CC)[C@H]1C 222268057 572544401 /nfs/dbraw/zinc/54/44/01/572544401.db2.gz CFJXJYRBIZDWJM-BIIVOSGPSA-N 0 0 169.224 1.696 10 30 ADEERN C#CC(/C=C\C)=C(/C)CO 307797205 572544427 /nfs/dbraw/zinc/54/44/27/572544427.db2.gz LHKJCFQGRYIWCX-LJWGDIBWSA-N 0 0 136.194 1.505 10 30 ADEERN FC1(C=NNC2CC2)CC1 307797496 572544453 /nfs/dbraw/zinc/54/44/53/572544453.db2.gz VHOQUEPNNIEEOP-UHFFFAOYSA-N 0 0 142.177 1.226 10 30 ADEERN C=CC[C@@]([NH3+])(CCC)[P@@H](=O)[O-] 307798520 572544458 /nfs/dbraw/zinc/54/44/58/572544458.db2.gz MVWFGERSDDKZLM-ZETCQYMHSA-N 0 0 177.184 1.485 10 30 ADEERN C=CC1(C(=O)OCC)CCC(O)CC1 238301355 572544467 /nfs/dbraw/zinc/54/44/67/572544467.db2.gz DRBADSZRMZMVTO-UHFFFAOYSA-N 0 0 198.262 1.657 10 30 ADEERN C=C[C@H](C)Nc1nc(C)ncc1C#N 307525475 572544482 /nfs/dbraw/zinc/54/44/82/572544482.db2.gz GHUSEEDKNXKCIG-ZETCQYMHSA-N 0 0 188.234 1.643 10 30 ADEERN C=CC[C@](CC)(C(C)=O)C(N)=O 238300857 572544509 /nfs/dbraw/zinc/54/45/09/572544509.db2.gz FUFVFHLRHVBMPV-SECBINFHSA-N 0 0 169.224 1.033 10 30 ADEERN CO[C@@H](C)C=NN[C@@H](C)C(F)F 393489795 572544523 /nfs/dbraw/zinc/54/45/23/572544523.db2.gz MUKKWUBQKHPTLI-WDSKDSINSA-N 0 0 180.198 1.250 10 30 ADEERN C#CCn1ccc2ccsc2c1=O 307581538 572544597 /nfs/dbraw/zinc/54/45/97/572544597.db2.gz RLXJDWRVJWRGBF-UHFFFAOYSA-N 0 0 189.239 1.696 10 30 ADEERN C=C[C@@H](C)[C@H](C=O)C(=O)OCC 238301480 572544598 /nfs/dbraw/zinc/54/45/98/572544598.db2.gz UPDQDQXYMDXGCH-SFYZADRCSA-N 0 0 170.208 1.187 10 30 ADEERN C=CC[C@@H]1CC[C@H]([C@H](C)O)O1 307516852 572544645 /nfs/dbraw/zinc/54/46/45/572544645.db2.gz SZKKVJUAOMTNGK-DJLDLDEBSA-N 0 0 156.225 1.491 10 30 ADEERN CC[C@](C#N)(CC(C)C)C(N)=O 238300792 572544657 /nfs/dbraw/zinc/54/46/57/572544657.db2.gz JTNBONDAUPSLNW-SECBINFHSA-N 0 0 168.240 1.438 10 30 ADEERN CSC(=N)N=NC(C)C(C)C 307797162 572544667 /nfs/dbraw/zinc/54/46/67/572544667.db2.gz LWTVJJYSXAVARB-UHFFFAOYSA-N 0 0 173.285 1.696 10 30 ADEERN C[C@@H](C#N)Cc1c[nH]c2ncncc12 74280540 572544714 /nfs/dbraw/zinc/54/47/14/572544714.db2.gz CCRRFXQSAVJDGQ-SSDOTTSWSA-N 0 0 186.218 1.660 10 30 ADEERN C=C[C@@H](C)[C@@H](O)/C=C\C 307799189 572544725 /nfs/dbraw/zinc/54/47/25/572544725.db2.gz GNLQOVSHGKKSBZ-VMMSMWDISA-N 0 0 126.199 1.746 10 30 ADEERN C=C[C@H](C(=O)OCC)[C@@H](O)CC 238301339 572544804 /nfs/dbraw/zinc/54/48/04/572544804.db2.gz YAGKSQSNCASHML-YUMQZZPRSA-N 0 0 172.224 1.123 10 30 ADEERN CCOC(=O)[C@@H](C)/C=C/CC=O 238300813 572544818 /nfs/dbraw/zinc/54/48/18/572544818.db2.gz DVZNPIAGYOKGIF-JQTRYQTASA-N 0 0 170.208 1.331 10 30 ADEERN N=CNN=Cc1ccccc1 307797327 572544843 /nfs/dbraw/zinc/54/48/43/572544843.db2.gz UEYFXKNEWAKAEK-UHFFFAOYSA-N 0 0 147.181 1.008 10 30 ADEERN C=CC[C@H](O)[C@H](C)C(=O)OCC 238300142 572544860 /nfs/dbraw/zinc/54/48/60/572544860.db2.gz MOTKOHKPXZPEBA-YUMQZZPRSA-N 0 0 172.224 1.123 10 30 ADEERN C=C(C)/C=C/[C@@H](O)CC 222261583 572544892 /nfs/dbraw/zinc/54/48/92/572544892.db2.gz XJWRCCVEHFETLQ-GJIOHYHPSA-N 0 0 126.199 1.890 10 30 ADEERN CCOC(=O)C(=CC(C)=O)NC(C)C 238300551 572544943 /nfs/dbraw/zinc/54/49/43/572544943.db2.gz MPJIWOWFQABBDG-RMKNXTFCSA-N 0 0 199.250 1.020 10 30 ADEERN CO[C@H](C)C=NN[C@H](C)C(F)F 393489793 572544954 /nfs/dbraw/zinc/54/49/54/572544954.db2.gz MUKKWUBQKHPTLI-PHDIDXHHSA-N 0 0 180.198 1.250 10 30 ADEERN C=C[C@@H](O)CC(=O)COC(C)(C)C 308057803 572544955 /nfs/dbraw/zinc/54/49/55/572544955.db2.gz SIKPVJCDEVDGFA-MRVPVSSYSA-N 0 0 186.251 1.308 10 30 ADEERN CC#CCC[C@@H](O)c1ccc(C)nn1 307512403 572545031 /nfs/dbraw/zinc/54/50/31/572545031.db2.gz XXZCUBMQNLWHPS-LLVKDONJSA-N 0 0 190.246 1.622 10 30 ADEERN C[C@H](O)/C=C\CCC#N 307797740 572545196 /nfs/dbraw/zinc/54/51/96/572545196.db2.gz FUXPICALLCUTGO-GLCRXLCDSA-N 0 0 125.171 1.227 10 30 ADEERN CC[C@@H](C)C=NNC[C@H](C)C#N 308057321 572545204 /nfs/dbraw/zinc/54/52/04/572545204.db2.gz UZCHOBVIGPIRGD-RKDXNWHRSA-N 0 0 167.256 1.768 10 30 ADEERN CO[C@H]1CCC/C(=N\O)C1 234764612 572545243 /nfs/dbraw/zinc/54/52/43/572545243.db2.gz HZROKOAERSEIQP-DGUDBNDOSA-N 0 0 143.186 1.406 10 30 ADEERN C=CCN(C)c1ccc(N)c(N)c1 307596126 572545341 /nfs/dbraw/zinc/54/53/41/572545341.db2.gz LOEOSCQSBGCBLJ-UHFFFAOYSA-N 0 0 177.251 1.473 10 30 ADEERN C#CCN[C@@H](C)c1cc(C)on1 307571828 572545428 /nfs/dbraw/zinc/54/54/28/572545428.db2.gz FEMNSZQBCPRPJS-QMMMGPOBSA-N 0 0 164.208 1.267 10 30 ADEERN C=CCC(=O)Cc1csnn1 307567453 572545453 /nfs/dbraw/zinc/54/54/53/572545453.db2.gz QOZYRNDDUDAHAA-UHFFFAOYSA-N 0 0 168.221 1.226 10 30 ADEERN C#C[C@H](O)c1ccc2c(n1)CCCC2 307590853 572545538 /nfs/dbraw/zinc/54/55/38/572545538.db2.gz CVVWZDIWQNXPES-LBPRGKRZSA-N 0 0 187.242 1.627 10 30 ADEERN CC[C@H](O)CC#CC[C@@H]1O[C@@H]1CC 238305814 572547896 /nfs/dbraw/zinc/54/78/96/572547896.db2.gz LOMABRJNOKBDFA-AXFHLTTASA-N 0 0 182.263 1.718 10 30 ADEERN CC[C@H](O)O[C@H](CC)[C@@H](C)C=O 238309598 572547924 /nfs/dbraw/zinc/54/79/24/572547924.db2.gz OQTNWHQAQWMYIN-DJLDLDEBSA-N 0 0 174.240 1.345 10 30 ADEERN Cc1cncc(-c2noc(C#N)n2)c1 74280714 572545692 /nfs/dbraw/zinc/54/56/92/572545692.db2.gz GUMFGQRBCRMYPZ-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN C#CC[C@@H](C)Nc1ncc(F)c(N)n1 307536710 572545764 /nfs/dbraw/zinc/54/57/64/572545764.db2.gz QBMHVESHPBSAPL-ZCFIWIBFSA-N 0 0 194.213 1.022 10 30 ADEERN CCc1cnc(C#N)cc1OC 205114288 572545908 /nfs/dbraw/zinc/54/59/08/572545908.db2.gz IINQXJOWDZRRTR-UHFFFAOYSA-N 0 0 162.192 1.524 10 30 ADEERN C=C(C(C)=O)[C@H](C#CC)OCC 238303457 572545936 /nfs/dbraw/zinc/54/59/36/572545936.db2.gz LQJWHWSIPOEERY-JTQLQIEISA-N 0 0 166.220 1.560 10 30 ADEERN 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307801809 572547077 /nfs/dbraw/zinc/54/70/77/572547077.db2.gz PQVSRLJQMKSIDX-UHFFFAOYSA-N 0 0 173.285 1.194 10 30 ADEERN CC[C@H](O)CC#CC[C@H]1O[C@@H]1CC 238305822 572547100 /nfs/dbraw/zinc/54/71/00/572547100.db2.gz LOMABRJNOKBDFA-HBNTYKKESA-N 0 0 182.263 1.718 10 30 ADEERN CCOC(=CC(=O)CC)OCC 238309614 572547109 /nfs/dbraw/zinc/54/71/09/572547109.db2.gz JOPCVDNTJIJBTN-UHFFFAOYSA-N 0 0 172.224 1.880 10 30 ADEERN C=C1CCN(C(=O)[C@H](C#N)CC)C1 688697636 572547138 /nfs/dbraw/zinc/54/71/38/572547138.db2.gz CQRDKBGNLGGOQK-VIFPVBQESA-N 0 0 178.235 1.325 10 30 ADEERN CC#CCC[C@@](C)(O)c1ccncn1 307500792 572547182 /nfs/dbraw/zinc/54/71/82/572547182.db2.gz UPSSJGOIBCIXNU-LLVKDONJSA-N 0 0 190.246 1.488 10 30 ADEERN CC(=NO)c1ccc(N(C)C)cc1 308060601 572547194 /nfs/dbraw/zinc/54/71/94/572547194.db2.gz YFZSSDWVCRQCRZ-UHFFFAOYSA-N 0 0 178.235 1.951 10 30 ADEERN CCCN[C@H](C#N)[C@@H](C)OC1CC1 713282267 572547197 /nfs/dbraw/zinc/54/71/97/572547197.db2.gz MNDLMAIWWCELTE-PSASIEDQSA-N 0 0 182.267 1.446 10 30 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191.230 1.506 10 30 ADEERN C=C(C)[C@@H](C)[C@H](O)CC(=O)OC 238340208 572576611 /nfs/dbraw/zinc/57/66/11/572576611.db2.gz CEIBCFNWJUSYFS-HTQZYQBOSA-N 0 0 172.224 1.123 10 30 ADEERN C=C1C(=O)O[C@@H]2[C@@H](O)CCCC[C@@H]12 306240099 572576615 /nfs/dbraw/zinc/57/66/15/572576615.db2.gz HEYHHISWHHFTGB-CIUDSAMLSA-N 0 0 182.219 1.019 10 30 ADEERN CC[C@@H](C#N)C(=O)N(C)C[C@H]1C[C@@H]1C 84735331 572576661 /nfs/dbraw/zinc/57/66/61/572576661.db2.gz JSALAWJMANZHOM-LPEHRKFASA-N 0 0 194.278 1.651 10 30 ADEERN C=C(C)C[N@@H+](C[C@H](C)C(=O)[O-])C(C)C 71740502 572580411 /nfs/dbraw/zinc/58/04/11/572580411.db2.gz FAYNZFRPSQFAIG-JTQLQIEISA-N 0 0 199.294 1.994 10 30 ADEERN C=C[C@@H](C)Sc1cccc[n+]1[O-] 306276975 572576767 /nfs/dbraw/zinc/57/67/67/572576767.db2.gz HMNWUPHGQSNOIC-MRVPVSSYSA-N 0 0 181.260 1.987 10 30 ADEERN C=C(C)[C@@]1(O)COCC1(C)C 306269532 572576774 /nfs/dbraw/zinc/57/67/74/572576774.db2.gz MBMCIGXCEWWAGR-VIFPVBQESA-N 0 0 156.225 1.350 10 30 ADEERN C#CCC(C)(C)C(=O)N[C@H]1C[C@H]1C 306214980 572576777 /nfs/dbraw/zinc/57/67/77/572576777.db2.gz YHFQXJNYRZRDJW-BDAKNGLRSA-N 0 0 179.263 1.561 10 30 ADEERN COCOC1=CCC[C@@]1(C)C=O 238340073 572576781 /nfs/dbraw/zinc/57/67/81/572576781.db2.gz QNGHXOVERQUHQW-VIFPVBQESA-N 0 0 170.208 1.490 10 30 ADEERN CC[C@@](C)(O)C#Cc1ccnc(C)c1 307584572 572576824 /nfs/dbraw/zinc/57/68/24/572576824.db2.gz ITKOAHKTEZQVCY-GFCCVEGCSA-N 0 0 189.258 1.903 10 30 ADEERN COCOC1=CC[C@H]2CCC[C@@]12C=O 238340464 572576871 /nfs/dbraw/zinc/57/68/71/572576871.db2.gz DELBMFWVBKZHDZ-KOLCDFICSA-N 0 0 196.246 1.880 10 30 ADEERN C=C(C)[C@@H]1C[C@H](O)[C@@](C)(C(=O)OC)C1 307583772 572576892 /nfs/dbraw/zinc/57/68/92/572576892.db2.gz ZUERXLKXBPJETD-YWVKMMECSA-N 0 0 198.262 1.513 10 30 ADEERN CCn1cnc(C#CCCCO)c1 306270007 572576909 /nfs/dbraw/zinc/57/69/09/572576909.db2.gz TWJSGBYXRPAVHO-UHFFFAOYSA-N 0 0 178.235 1.027 10 30 ADEERN C#C[C@@H](C)OC(=O)c1coc(C)n1 307510078 572576935 /nfs/dbraw/zinc/57/69/35/572576935.db2.gz KEWGNODNUDWKFG-ZCFIWIBFSA-N 0 0 179.175 1.162 10 30 ADEERN C=C[C@]1(O)C=C(C)[C@@H](O)C[C@@H]1C(=C)C 307535677 572576941 /nfs/dbraw/zinc/57/69/41/572576941.db2.gz OYGLXUKTGGUAII-WOPDTQHZSA-N 0 0 194.274 1.807 10 30 ADEERN C=C[C@H]([C@@H](C)O)[C@@H]1COC(C)(C)O1 306292321 572576952 /nfs/dbraw/zinc/57/69/52/572576952.db2.gz SFGDJDDREHLUIZ-HLTSFMKQSA-N 0 0 186.251 1.321 10 30 ADEERN COc1ccc([C@@H](O)[C@H](C)C=O)cc1 238340237 572576964 /nfs/dbraw/zinc/57/69/64/572576964.db2.gz SCRKHOMOVJJOCA-KCJUWKMLSA-N 0 0 194.230 1.564 10 30 ADEERN COc1ccc(F)c(CCC=O)c1 238345732 572581882 /nfs/dbraw/zinc/58/18/82/572581882.db2.gz WHAMPHUKDPVIBY-UHFFFAOYSA-N 0 0 182.194 1.966 10 30 ADEERN C=C(C)C[C@@H]1C[C@@H]1[C@H](C)O 306265091 572576984 /nfs/dbraw/zinc/57/69/84/572576984.db2.gz CVCTVQDKYCCHKY-DJLDLDEBSA-N 0 0 140.226 1.970 10 30 ADEERN C=C(C)[C@@H]1CCC(=C)[C@@]1(O)CO 306242815 572577043 /nfs/dbraw/zinc/57/70/43/572577043.db2.gz MCTFLDPLPQEAMI-UWVGGRQHSA-N 0 0 168.236 1.252 10 30 ADEERN COCOC1=CC[C@H]2CCC[C@]12C=O 238340449 572577011 /nfs/dbraw/zinc/57/70/11/572577011.db2.gz DELBMFWVBKZHDZ-MWLCHTKSSA-N 0 0 196.246 1.880 10 30 ADEERN C=CC[C@H](C)[C@@H]1C[C@H](O)C[C@H](O)O1 307532962 572581920 /nfs/dbraw/zinc/58/19/20/572581920.db2.gz GTIUXDCMCCFBIJ-AATLWQCWSA-N 0 0 186.251 1.057 10 30 ADEERN C#C[C@H](C)NC(=O)N1CC[C@@H]1CC 306277862 572577150 /nfs/dbraw/zinc/57/71/50/572577150.db2.gz OVHVICYCOYJRMN-IUCAKERBSA-N 0 0 180.251 1.202 10 30 ADEERN C=C1CCCC[C@@H]1[C@@H](CO)[C@H](C)O 306235858 572577170 /nfs/dbraw/zinc/57/71/70/572577170.db2.gz DRZMORSWKMVPLG-DCAQKATOSA-N 0 0 184.279 1.722 10 30 ADEERN O=C(C#Cc1ccccc1)c1cn[nH]n1 306242295 572577203 /nfs/dbraw/zinc/57/72/03/572577203.db2.gz AGFBSALLWXTDIJ-UHFFFAOYSA-N 0 0 197.197 1.039 10 30 ADEERN C#CCN(C)C(=O)c1cc(C)sn1 306236737 572582039 /nfs/dbraw/zinc/58/20/39/572582039.db2.gz FGUYVLATJNHJTC-UHFFFAOYSA-N 0 0 194.259 1.157 10 30 ADEERN C=C(CO)Sc1ncc(OC)cn1 238343502 572577230 /nfs/dbraw/zinc/57/72/30/572577230.db2.gz GSOSRYVRJDMKAO-UHFFFAOYSA-N 0 0 198.247 1.083 10 30 ADEERN C#C[C@@H](O)c1ccc2c(n1)CCCC2 306286043 572577237 /nfs/dbraw/zinc/57/72/37/572577237.db2.gz CVVWZDIWQNXPES-GFCCVEGCSA-N 0 0 187.242 1.627 10 30 ADEERN C=CC[C@@H]1C=C[C@H](O)C[C@H]1CO 306231973 572577254 /nfs/dbraw/zinc/57/72/54/572577254.db2.gz KBLVERYQBYIOIG-UTLUCORTSA-N 0 0 168.236 1.108 10 30 ADEERN C#C[C@@]1(O)C=CCC[C@@H]1C 306223832 572577386 /nfs/dbraw/zinc/57/73/86/572577386.db2.gz ZWIWREOGENECMG-DTWKUNHWSA-N 0 0 136.194 1.337 10 30 ADEERN CC[C@](C)(O)C#Cc1cccnc1 306223125 572577394 /nfs/dbraw/zinc/57/73/94/572577394.db2.gz YAPPOHBVQIZDDU-NSHDSACASA-N 0 0 175.231 1.594 10 30 ADEERN C=CCNC(=O)[C@H]1CC=CC[C@H]1C 306221246 572577410 /nfs/dbraw/zinc/57/74/10/572577410.db2.gz PMIZOVQBZOOCND-ZJUUUORDSA-N 0 0 179.263 1.891 10 30 ADEERN C=CCNC(=O)/C=C1\CCO[C@@H]1C 306262702 572577475 /nfs/dbraw/zinc/57/74/75/572577475.db2.gz XTIKTXGMDAGEIW-KGOFQHAKSA-N 0 0 181.235 1.024 10 30 ADEERN COCOC1=CC[C@@H]2CCC[C@@]12C=O 238340432 572577508 /nfs/dbraw/zinc/57/75/08/572577508.db2.gz DELBMFWVBKZHDZ-ONGXEEELSA-N 0 0 196.246 1.880 10 30 ADEERN C#C[C@@H](C)OC(=O)c1cccnc1 306265423 572577547 /nfs/dbraw/zinc/57/75/47/572577547.db2.gz OVYKOHFAQNYTQY-MRVPVSSYSA-N 0 0 175.187 1.260 10 30 ADEERN COC(=N)[C@](C)(C#N)NC(C)(C)C 238343118 572577551 /nfs/dbraw/zinc/57/75/51/572577551.db2.gz YSBIGKOFNKCBGR-VIFPVBQESA-N 0 0 183.255 1.280 10 30 ADEERN C#CCON[C@@H]1CCCc2occc21 306215458 572577629 /nfs/dbraw/zinc/57/76/29/572577629.db2.gz HTXHRAZZLAUAOB-SNVBAGLBSA-N 0 0 191.230 1.811 10 30 ADEERN C=CCC[C@@H](O)/C=C/C(=O)OC 238346518 572580044 /nfs/dbraw/zinc/58/00/44/572580044.db2.gz BDVFBOYLYQOSDL-HYDMIIDASA-N 0 0 170.208 1.043 10 30 ADEERN C#CC[N@H+](C[C@@H](C)C(=O)[O-])[C@@H](C)CC 71741933 572577686 /nfs/dbraw/zinc/57/76/86/572577686.db2.gz OPNSJIVPVOIADC-ZJUUUORDSA-N 0 0 197.278 1.441 10 30 ADEERN C#CC[N@H+](C[C@H](C)C(=O)[O-])C(C)C 71741951 572580047 /nfs/dbraw/zinc/58/00/47/572580047.db2.gz PEKVKBSTQCQHEU-VIFPVBQESA-N 0 0 183.251 1.051 10 30 ADEERN CC[C@@H](C#N)N(CC)[C@@H]1CCCOC1 402818710 572577695 /nfs/dbraw/zinc/57/76/95/572577695.db2.gz GYNZAMFFKSENDJ-WDEREUQCSA-N 0 0 196.294 1.789 10 30 ADEERN C#CC[C@H](CC)Nc1nccnc1F 402823221 572577709 /nfs/dbraw/zinc/57/77/09/572577709.db2.gz ZEHGAMOYPZYTAM-QMMMGPOBSA-N 0 0 193.225 1.251 10 30 ADEERN C#CCn1cnc(C(C)C)n1 306209519 572582768 /nfs/dbraw/zinc/58/27/68/572582768.db2.gz FWYFYZGWELHXHR-UHFFFAOYSA-N 0 0 149.197 1.035 10 30 ADEERN C[C@@H]1CN(C2CC2)[C@@H](CC#N)CN1C 251576450 572577722 /nfs/dbraw/zinc/57/77/22/572577722.db2.gz DSOLNLDFHKYFFW-KOLCDFICSA-N 0 0 193.294 1.067 10 30 ADEERN C#CCCNC(=O)CCC(F)F 308069523 572577774 /nfs/dbraw/zinc/57/77/74/572577774.db2.gz AVMBAGDBYUCKLB-UHFFFAOYSA-N 0 0 175.178 1.171 10 30 ADEERN CC#CC(=O)N1CC[C@H]2CCC[C@H]21 306235914 572583524 /nfs/dbraw/zinc/58/35/24/572583524.db2.gz DXLQEAWSCLBVSU-NXEZZACHSA-N 0 0 177.247 1.411 10 30 ADEERN CC(C)C(C)(C)Cn1cnc(C#N)n1 713351822 572577810 /nfs/dbraw/zinc/57/78/10/572577810.db2.gz QBZOGJYTRSXDFK-UHFFFAOYSA-N 0 0 192.266 1.832 10 30 ADEERN C#CC(=O)N(C)C[C@H]1CC=CCC1 306270783 572583824 /nfs/dbraw/zinc/58/38/24/572583824.db2.gz UUBPNCVYXRTGLK-JTQLQIEISA-N 0 0 177.247 1.434 10 30 ADEERN C=CCC(C)(C)C(=O)OCCO 308069481 572577955 /nfs/dbraw/zinc/57/79/55/572577955.db2.gz ASXBSJPTGFTEFF-UHFFFAOYSA-N 0 0 172.224 1.124 10 30 ADEERN C#CCN(C)[C@@H](C)c1nc(C)no1 306296705 572577977 /nfs/dbraw/zinc/57/79/77/572577977.db2.gz CRDAOBABUSVFAJ-ZETCQYMHSA-N 0 0 179.223 1.004 10 30 ADEERN COC(=O)C[C@@H]1CC[C@H](C)[C@@H]1C=O 238344050 572578001 /nfs/dbraw/zinc/57/80/01/572578001.db2.gz QQDKZXXZCOBWSS-CIUDSAMLSA-N 0 0 184.235 1.411 10 30 ADEERN C=CCN(C)CC(F)F 306285595 572578019 /nfs/dbraw/zinc/57/80/19/572578019.db2.gz JQZVOKSXZYIKFA-UHFFFAOYSA-N 0 0 135.157 1.369 10 30 ADEERN C#CC[C@H](NN)[C@@H](CC)CC(C)C 308068601 572585697 /nfs/dbraw/zinc/58/56/97/572585697.db2.gz NZZRUZJMBVVLJZ-QWRGUYRKSA-N 0 0 182.311 1.914 10 30 ADEERN C=CCC[C@H](C(=O)OC)[C@@H](O)/C=C/C 238347915 572585698 /nfs/dbraw/zinc/58/56/98/572585698.db2.gz UJRLCIXTQAHIOE-MLXLLJIISA-N 0 0 198.262 1.679 10 30 ADEERN C=C[C@H](O)C(=O)OC1CCCC1 308069470 572578090 /nfs/dbraw/zinc/57/80/90/572578090.db2.gz ARUNLSLULHFOGV-QMMMGPOBSA-N 0 0 170.208 1.019 10 30 ADEERN C=C[C@H](C)[C@H](CO)C(=C)C 306203568 572578096 /nfs/dbraw/zinc/57/80/96/572578096.db2.gz VOHHWTJMOIKYEG-DTWKUNHWSA-N 0 0 140.226 1.993 10 30 ADEERN C=C(C)[C@@H]1CCC(=C)[C@]1(O)CO 306242816 572578141 /nfs/dbraw/zinc/57/81/41/572578141.db2.gz MCTFLDPLPQEAMI-VHSXEESVSA-N 0 0 168.236 1.252 10 30 ADEERN COC(=O)CC[C@@H](C=O)n1cccc1 238346149 572578161 /nfs/dbraw/zinc/57/81/61/572578161.db2.gz PIILBRKLEHTHEM-VIFPVBQESA-N 0 0 195.218 1.181 10 30 ADEERN COC(=O)CC[C@@H](C=O)C1CC1 238346122 572578166 /nfs/dbraw/zinc/57/81/66/572578166.db2.gz QUZSHDWAVQFHDG-QMMMGPOBSA-N 0 0 170.208 1.165 10 30 ADEERN C#CC[N@@H+](CC(C)C)C[C@H](C)C(=O)[O-] 71741945 572578174 /nfs/dbraw/zinc/57/81/74/572578174.db2.gz MLWAYOBOOCNWIA-JTQLQIEISA-N 0 0 197.278 1.298 10 30 ADEERN C=CC[C@H](NN)C(C)(F)F 306201104 572578204 /nfs/dbraw/zinc/57/82/04/572578204.db2.gz PZHXMNITBSOOMA-YFKPBYRVSA-N 0 0 150.172 1.050 10 30 ADEERN CC#CC(=O)Nc1csc(C)n1 306229722 572578221 /nfs/dbraw/zinc/57/82/21/572578221.db2.gz ISGGTJXDCXSXCH-UHFFFAOYSA-N 0 0 180.232 1.413 10 30 ADEERN C#CCCC(=O)N1CC[C@H](C)C1 306230901 572578248 /nfs/dbraw/zinc/57/82/48/572578248.db2.gz BWZDBENFCPLHAK-VIFPVBQESA-N 0 0 165.236 1.268 10 30 ADEERN COCO[C@@H](C)CCCC=O 238346098 572578286 /nfs/dbraw/zinc/57/82/86/572578286.db2.gz IVLIIVFXCKIRGC-QMMMGPOBSA-N 0 0 160.213 1.365 10 30 ADEERN C=C[C@H](C(=O)OC)[C@@H](O)c1ccco1 238343684 572578290 /nfs/dbraw/zinc/57/82/90/572578290.db2.gz BHBPPUAJGGHPNC-IONNQARKSA-N 0 0 196.202 1.288 10 30 ADEERN C=CCCCN1C(=O)CC[C@@H]1C=O 214843958 572580820 /nfs/dbraw/zinc/58/08/20/572580820.db2.gz KUPLNEMNLHSQLQ-SECBINFHSA-N 0 0 181.235 1.143 10 30 ADEERN C#CC[N@@H+](C)[C@H](C)c1ccc(N)cc1 307566500 572578340 /nfs/dbraw/zinc/57/83/40/572578340.db2.gz OJOZEAYLPSIVIB-SNVBAGLBSA-N 0 0 188.274 1.895 10 30 ADEERN C=CC[N@@H+](CCC(=O)[O-])[C@H](C)CC 71736998 572578378 /nfs/dbraw/zinc/57/83/78/572578378.db2.gz UXLJHXFISSXEEO-SECBINFHSA-N 0 0 185.267 1.748 10 30 ADEERN CC#C[C@@]1(O)COc2ccccc2C1 306214413 572578381 /nfs/dbraw/zinc/57/83/81/572578381.db2.gz YTDHAVBRJGFSLI-LBPRGKRZSA-N 0 0 188.226 1.376 10 30 ADEERN C=C[C@H](C(=O)OC)[C@H](O)c1ccco1 238343719 572578396 /nfs/dbraw/zinc/57/83/96/572578396.db2.gz BHBPPUAJGGHPNC-CBAPKCEASA-N 0 0 196.202 1.288 10 30 ADEERN COCO[C@@H](C)CC#CC[C@H](C)O 238346063 572578427 /nfs/dbraw/zinc/57/84/27/572578427.db2.gz LKPWHVNMBAQKLI-UWVGGRQHSA-N 0 0 186.251 1.160 10 30 ADEERN COC(=O)[C@@H](C=O)c1ccc(C)cc1 238343863 572578434 /nfs/dbraw/zinc/57/84/34/572578434.db2.gz NEGDGXAZDOIHCP-JTQLQIEISA-N 0 0 192.214 1.451 10 30 ADEERN C=C(Cl)CNc1cncc(OC)n1 306262312 572578475 /nfs/dbraw/zinc/57/84/75/572578475.db2.gz XGKFSNHBPDAXCH-UHFFFAOYSA-N 0 0 199.641 1.650 10 30 ADEERN C#C[C@H](C)N(C)Cc1cc(C)no1 306278664 572578513 /nfs/dbraw/zinc/57/85/13/572578513.db2.gz GTZMKSPAWCJICP-VIFPVBQESA-N 0 0 178.235 1.437 10 30 ADEERN C=C(C)C[N@H+](CCC)C[C@H](C)C(=O)[O-] 71740494 572578540 /nfs/dbraw/zinc/57/85/40/572578540.db2.gz PZRAGUPAGGUOCF-JTQLQIEISA-N 0 0 199.294 1.995 10 30 ADEERN C=CCOC(=O)Nc1ccncc1 306219761 572580836 /nfs/dbraw/zinc/58/08/36/572580836.db2.gz UDDOYOHFBKYSOO-UHFFFAOYSA-N 0 0 178.191 1.816 10 30 ADEERN COC(=O)C#Cc1cncc(Cl)c1 306272205 572578575 /nfs/dbraw/zinc/57/85/75/572578575.db2.gz WYZZGWAWGHSUGB-UHFFFAOYSA-N 0 0 195.605 1.260 10 30 ADEERN C=CC[N@H+](CC(=C)C)C[C@H](C)C(=O)[O-] 71740515 572578587 /nfs/dbraw/zinc/57/85/87/572578587.db2.gz JKPNKMGLJBARMK-JTQLQIEISA-N 0 0 197.278 1.771 10 30 ADEERN C=CCOc1cc(C#N)nc(C)n1 306271354 572578651 /nfs/dbraw/zinc/57/86/51/572578651.db2.gz RYMQCZWMNOOYDL-UHFFFAOYSA-N 0 0 175.191 1.222 10 30 ADEERN COC(=O)C[C@@H]1CC[C@@H](C)[C@@H]1C=O 238343752 572578656 /nfs/dbraw/zinc/57/86/56/572578656.db2.gz QQDKZXXZCOBWSS-VGMNWLOBSA-N 0 0 184.235 1.411 10 30 ADEERN C=CC[N@@H+](CC(C)C)C[C@H](C)C(=O)[O-] 71739158 572578664 /nfs/dbraw/zinc/57/86/64/572578664.db2.gz UDOQCNJBELYHMZ-JTQLQIEISA-N 0 0 199.294 1.851 10 30 ADEERN CC#C[C@@H](O)[C@H]1CC=CCC1 306286869 572578690 /nfs/dbraw/zinc/57/86/90/572578690.db2.gz GJRPUDFWIFMDQO-VHSXEESVSA-N 0 0 150.221 1.727 10 30 ADEERN C=CCC[C@@H]1[C@@H](O)CCC[C@H]1O 306266219 572578725 /nfs/dbraw/zinc/57/87/25/572578725.db2.gz DTGPQUPVFLCQEN-ILWJIGKKSA-N 0 0 170.252 1.475 10 30 ADEERN C=C(Cl)CNCc1cccnn1 236020256 572578754 /nfs/dbraw/zinc/57/87/54/572578754.db2.gz YNCBBWMBHDJBMK-UHFFFAOYSA-N 0 0 183.642 1.319 10 30 ADEERN C#CC[C@H](C)NC(=O)C(F)=C(C)C 306288364 572578787 /nfs/dbraw/zinc/57/87/87/572578787.db2.gz MOJSJKPDOYYBTJ-QMMMGPOBSA-N 0 0 183.226 1.778 10 30 ADEERN C=CC[C@]12CCCC[C@@H](O)[C@@H]1O2 306237561 572578823 /nfs/dbraw/zinc/57/88/23/572578823.db2.gz QDMVNQWBJSOPEW-UTLUCORTSA-N 0 0 168.236 1.635 10 30 ADEERN C1COCC(=NOCC2CC2)C1 308069427 572578832 /nfs/dbraw/zinc/57/88/32/572578832.db2.gz ANJCANJVNRXZLB-UHFFFAOYSA-N 0 0 169.224 1.579 10 30 ADEERN COCOC[C@H](C=O)CC(C)C 238342623 572578844 /nfs/dbraw/zinc/57/88/44/572578844.db2.gz HTCMTZLIHPRFLK-VIFPVBQESA-N 0 0 174.240 1.468 10 30 ADEERN C=CCN[C@@](C)(C#N)C[C@H]1CCCO1 689743476 572578879 /nfs/dbraw/zinc/57/88/79/572578879.db2.gz VEGHGITVLABRTL-GHMZBOCLSA-N 0 0 194.278 1.613 10 30 ADEERN N#Cc1cocc1Cl 114664298 572578883 /nfs/dbraw/zinc/57/88/83/572578883.db2.gz AXMLKAICSSKXLN-UHFFFAOYSA-N 0 0 127.530 1.805 10 30 ADEERN C=C(CO)[C@@H](COC)c1ccccc1 238342559 572578897 /nfs/dbraw/zinc/57/88/97/572578897.db2.gz BGHDYUMVYNSMFN-GFCCVEGCSA-N 0 0 192.258 1.965 10 30 ADEERN C=CC[N@@H+](CCC(=O)[O-])C1CCCC1 71737009 572578911 /nfs/dbraw/zinc/57/89/11/572578911.db2.gz STZCRQQBFZJSRS-UHFFFAOYSA-N 0 0 197.278 1.892 10 30 ADEERN CC#CCCOC(=O)C=C(C)C 308069406 572578912 /nfs/dbraw/zinc/57/89/12/572578912.db2.gz ASQYBTJMNXVMDN-UHFFFAOYSA-N 0 0 166.220 1.909 10 30 ADEERN C=CC[N@H+](CC(=C)C)C[C@@H](C)C(=O)[O-] 71740516 572578957 /nfs/dbraw/zinc/57/89/57/572578957.db2.gz JKPNKMGLJBARMK-SNVBAGLBSA-N 0 0 197.278 1.771 10 30 ADEERN C=CCN[C@@H](C)C(F)(F)F 306294890 572578986 /nfs/dbraw/zinc/57/89/86/572578986.db2.gz WKHMCVLUIICDEH-YFKPBYRVSA-N 0 0 153.147 1.713 10 30 ADEERN CC(C)[C@@H](C#Cc1ccccc1)NN 306299609 572579019 /nfs/dbraw/zinc/57/90/19/572579019.db2.gz KVKSGMZOFVZMSS-GFCCVEGCSA-N 0 0 188.274 1.526 10 30 ADEERN C[C@@H](/C(N)=N/O)[N@@H+]1CCCC(C)(C)C1 69793429 572579023 /nfs/dbraw/zinc/57/90/23/572579023.db2.gz KDCNRSJDHWQJKM-QMMMGPOBSA-N 0 0 199.298 1.243 10 30 ADEERN C#CCONc1cccc(C#N)c1 306208517 572579051 /nfs/dbraw/zinc/57/90/51/572579051.db2.gz ROVRNCDNURMTAU-UHFFFAOYSA-N 0 0 172.187 1.535 10 30 ADEERN C=C[C@H](OCOC)[C@@H](O)/C=C/C 238346648 572579158 /nfs/dbraw/zinc/57/91/58/572579158.db2.gz GWEIBBSDCYQLLW-AIZLHNLISA-N 0 0 172.224 1.099 10 30 ADEERN C=C[C@@H](O)[C@H](CC(C)C)C(=O)OC 238345920 572579173 /nfs/dbraw/zinc/57/91/73/572579173.db2.gz YJJVJBRITKYGMO-DTWKUNHWSA-N 0 0 186.251 1.369 10 30 ADEERN CN(CC#N)CCc1ccsc1 69790628 572579184 /nfs/dbraw/zinc/57/91/84/572579184.db2.gz RUQMGBOZGNGWRA-UHFFFAOYSA-N 0 0 180.276 1.746 10 30 ADEERN C#CC[N@@H+](CCC(=O)[O-])CCC(C)C 71741928 572579212 /nfs/dbraw/zinc/57/92/12/572579212.db2.gz KRAXQBPTKHPBIO-UHFFFAOYSA-N 0 0 197.278 1.442 10 30 ADEERN CC[C@](C)(O)C#CCc1nccs1 306277257 572579253 /nfs/dbraw/zinc/57/92/53/572579253.db2.gz FOQBZWYIJGHYOO-JTQLQIEISA-N 0 0 195.287 1.850 10 30 ADEERN C#CCSCc1nc(C)no1 306243124 572579308 /nfs/dbraw/zinc/57/93/08/572579308.db2.gz ALUIZTQRQQBFQQ-UHFFFAOYSA-N 0 0 168.221 1.244 10 30 ADEERN CCCN(OC)[C@@H](CC)CC#N 308069604 572579338 /nfs/dbraw/zinc/57/93/38/572579338.db2.gz ANVIVRMUVLVZTC-VIFPVBQESA-N 0 0 170.256 1.952 10 30 ADEERN C=C[C@@H]1CC[C@@H](O)[C@H](OC(C)=O)C1 306296820 572579387 /nfs/dbraw/zinc/57/93/87/572579387.db2.gz XAYBPPWDFGQYOJ-OPRDCNLKSA-N 0 0 184.235 1.265 10 30 ADEERN C#CC[N@@H+](CC(C)C)C[C@@H](C)C(=O)[O-] 71741944 572579394 /nfs/dbraw/zinc/57/93/94/572579394.db2.gz MLWAYOBOOCNWIA-SNVBAGLBSA-N 0 0 197.278 1.298 10 30 ADEERN CCc1nnc(CSCC#N)o1 308069561 572579398 /nfs/dbraw/zinc/57/93/98/572579398.db2.gz AKDIHXISTASWTH-UHFFFAOYSA-N 0 0 183.236 1.389 10 30 ADEERN C#CCOC(=O)Nc1n[nH]cc1CC 306202536 572579615 /nfs/dbraw/zinc/57/96/15/572579615.db2.gz WLYUNMGLFSMKOC-UHFFFAOYSA-N 0 0 193.206 1.154 10 30 ADEERN C=CC[N@H+](C[C@H](C)C(=O)[O-])C(C)C 71738133 572579639 /nfs/dbraw/zinc/57/96/39/572579639.db2.gz PHERUNYTEPARFU-VIFPVBQESA-N 0 0 185.267 1.604 10 30 ADEERN COC(=O)C#CC(C1CC1)C1CC1 306228919 572579661 /nfs/dbraw/zinc/57/96/61/572579661.db2.gz GKHFWWJDEYWWDK-UHFFFAOYSA-N 0 0 178.231 1.599 10 30 ADEERN C=CCNC(=O)C1=CCCSC1 306258929 572579665 /nfs/dbraw/zinc/57/96/65/572579665.db2.gz SMYKSZSXDUPGBF-UHFFFAOYSA-N 0 0 183.276 1.352 10 30 ADEERN C#CCON[C@@H]1CC[C@@H](C)C[C@H]1C 306203247 572579671 /nfs/dbraw/zinc/57/96/71/572579671.db2.gz MAUQFWITKFKKBC-GMTAPVOTSA-N 0 0 181.279 1.966 10 30 ADEERN C[C@H]1CN(C2CC2)[C@@H](CC#N)CN1C 251576454 572579688 /nfs/dbraw/zinc/57/96/88/572579688.db2.gz DSOLNLDFHKYFFW-ONGXEEELSA-N 0 0 193.294 1.067 10 30 ADEERN SCNc1ccccc1 114651677 572579697 /nfs/dbraw/zinc/57/96/97/572579697.db2.gz STOHDZGXQKGGAV-UHFFFAOYSA-N 0 0 139.223 1.986 10 30 ADEERN CC#CCC(=O)[C@@H](OC)C1CC1 132081606 572579711 /nfs/dbraw/zinc/57/97/11/572579711.db2.gz TWNUBZSPWVOOIT-JTQLQIEISA-N 0 0 166.220 1.394 10 30 ADEERN CCOC(=O)N=C(CC)OCC 308069474 572579713 /nfs/dbraw/zinc/57/97/13/572579713.db2.gz AVCJTFOQXFHMIP-UHFFFAOYSA-N 0 0 173.212 1.988 10 30 ADEERN CC#CC(=O)N[C@@H](C(F)F)C1CC1 306231559 572579717 /nfs/dbraw/zinc/57/97/17/572579717.db2.gz AFHPYFGQFIZTJW-MRVPVSSYSA-N 0 0 187.189 1.170 10 30 ADEERN C#C[C@@]1(O)C=CCC[C@H]1C 306223842 572579736 /nfs/dbraw/zinc/57/97/36/572579736.db2.gz ZWIWREOGENECMG-RKDXNWHRSA-N 0 0 136.194 1.337 10 30 ADEERN C=C[C@@H]1CO[C@@H](CC(C)C)C[C@H]1O 306245240 572579742 /nfs/dbraw/zinc/57/97/42/572579742.db2.gz YYAMQUUSPLUMDC-OUAUKWLOSA-N 0 0 184.279 1.985 10 30 ADEERN C=C[C@H](C)Nc1ccc2nccn2n1 306297708 572579787 /nfs/dbraw/zinc/57/97/87/572579787.db2.gz XLEKBLBKZPMKLT-QMMMGPOBSA-N 0 0 188.234 1.716 10 30 ADEERN C=CCNC(=S)N[C@H]1CC[C@@H]1C 306227689 572579822 /nfs/dbraw/zinc/57/98/22/572579822.db2.gz HCLFNBQBFBBEFJ-YUMQZZPRSA-N 0 0 184.308 1.435 10 30 ADEERN C=C1C[C@H](O)[C@]2(O)CCCC[C@@H]2C1 306260965 572579829 /nfs/dbraw/zinc/57/98/29/572579829.db2.gz KTUYDMVWLOMMPK-VWYCJHECSA-N 0 0 182.263 1.619 10 30 ADEERN N#C[C@H](NCC1CC1)C1CCC1 87585280 572583563 /nfs/dbraw/zinc/58/35/63/572583563.db2.gz KGPAMOXJCKGSTM-JTQLQIEISA-N 0 0 164.252 1.678 10 30 ADEERN COC(=O)/C=C/[C@H](C)C(C)(C)C=O 238346021 572579850 /nfs/dbraw/zinc/57/98/50/572579850.db2.gz GVKUONNSHCGXQP-GJIOHYHPSA-N 0 0 184.235 1.577 10 30 ADEERN C=CCN[C@](C)(C#N)C[C@H]1CCCO1 689743479 572579925 /nfs/dbraw/zinc/57/99/25/572579925.db2.gz VEGHGITVLABRTL-MNOVXSKESA-N 0 0 194.278 1.613 10 30 ADEERN C=C[C@H](C)NC(=O)c1nc(C)ns1 307527529 572584159 /nfs/dbraw/zinc/58/41/59/572584159.db2.gz FWSUPJJEJFKMQS-YFKPBYRVSA-N 0 0 197.263 1.151 10 30 ADEERN C=CC[C@H](O)C[C@H]1O[C@@H]1C 306276212 572579954 /nfs/dbraw/zinc/57/99/54/572579954.db2.gz SDSWAMTVWAMPSO-GJMOJQLCSA-N 0 0 142.198 1.101 10 30 ADEERN C=CCN1CC(C(F)F)C1 306246160 572579965 /nfs/dbraw/zinc/57/99/65/572579965.db2.gz AXXLRRRZHRLBTC-UHFFFAOYSA-N 0 0 147.168 1.369 10 30 ADEERN CCSc1cc(N)n(CCC#N)n1 87584362 572579970 /nfs/dbraw/zinc/57/99/70/572579970.db2.gz ATQGVGAOMZAYEG-UHFFFAOYSA-N 0 0 196.279 1.491 10 30 ADEERN C=CC[N@@H+](C[C@H](C)C(=O)[O-])C(C)(C)C 71737069 572580020 /nfs/dbraw/zinc/58/00/20/572580020.db2.gz GNCOBNQIQOEIOO-VIFPVBQESA-N 0 0 199.294 1.994 10 30 ADEERN C=CCN[C@@](C)(C#N)C[C@@H]1CCCO1 689743483 572580039 /nfs/dbraw/zinc/58/00/39/572580039.db2.gz VEGHGITVLABRTL-WDEREUQCSA-N 0 0 194.278 1.613 10 30 ADEERN C#C[C@]1(O)C=CCC[C@H]1C 306223828 572580089 /nfs/dbraw/zinc/58/00/89/572580089.db2.gz ZWIWREOGENECMG-BDAKNGLRSA-N 0 0 136.194 1.337 10 30 ADEERN C=C(C)[C@H]1COCC(C)(C)[C@H]1O 307583240 572580105 /nfs/dbraw/zinc/58/01/05/572580105.db2.gz XYFWPVGWRPAMBY-BDAKNGLRSA-N 0 0 170.252 1.596 10 30 ADEERN C=CCOC(=O)C(F)=C(C)C 307572972 572580118 /nfs/dbraw/zinc/58/01/18/572580118.db2.gz ZLYQFKDPLRAQQO-UHFFFAOYSA-N 0 0 158.172 1.979 10 30 ADEERN COC(=O)CC[C@H](C=O)CCC#N 238346255 572580145 /nfs/dbraw/zinc/58/01/45/572580145.db2.gz CVLFLDJBJPDCGU-MRVPVSSYSA-N 0 0 183.207 1.058 10 30 ADEERN C=C[C@H]([C@H](C)O)[C@@H]1COC(C)(C)O1 306292323 572580212 /nfs/dbraw/zinc/58/02/12/572580212.db2.gz SFGDJDDREHLUIZ-YIZRAAEISA-N 0 0 186.251 1.321 10 30 ADEERN CC#CCNC(=O)C[C@@H]1C[C@@H]1C 306242626 572580235 /nfs/dbraw/zinc/58/02/35/572580235.db2.gz SZBXJEJTXLGIRB-IUCAKERBSA-N 0 0 165.236 1.172 10 30 ADEERN C=C[C@@H]1O[C@@H]2CCC[C@@H](O)[C@@H]12 306293647 572580265 /nfs/dbraw/zinc/58/02/65/572580265.db2.gz XATGBDWGBBQQAV-XAVMHZPKSA-N 0 0 154.209 1.101 10 30 ADEERN C#CC[N@@H+](CCCC)C[C@@H](C)C(=O)[O-] 71741946 572580268 /nfs/dbraw/zinc/58/02/68/572580268.db2.gz JYXDXKDADGMUOC-SNVBAGLBSA-N 0 0 197.278 1.442 10 30 ADEERN CSC[C@@H](O)C#Cc1ccccc1 306218484 572580310 /nfs/dbraw/zinc/58/03/10/572580310.db2.gz OBGHHLROUIKZLA-NSHDSACASA-N 0 0 192.283 1.762 10 30 ADEERN C=C(C)C[N@@H+](C[C@@H](C)C(=O)[O-])C(C)C 71740501 572580312 /nfs/dbraw/zinc/58/03/12/572580312.db2.gz FAYNZFRPSQFAIG-SNVBAGLBSA-N 0 0 199.294 1.994 10 30 ADEERN C#CC[N@H+](C[C@@H](C)C(=O)[O-])[C@H](C)CC 71741932 572580330 /nfs/dbraw/zinc/58/03/30/572580330.db2.gz OPNSJIVPVOIADC-NXEZZACHSA-N 0 0 197.278 1.441 10 30 ADEERN C=C[C@H](C)[C@@H](OC)[C@@H](C)O 307525155 572580331 /nfs/dbraw/zinc/58/03/31/572580331.db2.gz DKAYGUCXIBSTQA-XLPZGREQSA-N 0 0 144.214 1.204 10 30 ADEERN C=C(CO)[C@H](COC)C(C)C 238342607 572580332 /nfs/dbraw/zinc/58/03/32/572580332.db2.gz CXRCKZNUQOWZQJ-SECBINFHSA-N 0 0 158.241 1.454 10 30 ADEERN C#CC[N@H+](CCCC)CCC(=O)[O-] 71741871 572580361 /nfs/dbraw/zinc/58/03/61/572580361.db2.gz WDXLXPYOIAQVOR-UHFFFAOYSA-N 0 0 183.251 1.196 10 30 ADEERN CC(C)(C)Cn1cccc(C#N)c1=O 713352177 572580377 /nfs/dbraw/zinc/58/03/77/572580377.db2.gz ZNMQLRIGNDPOEK-UHFFFAOYSA-N 0 0 190.246 1.766 10 30 ADEERN C=C[C@H](C)Nc1cncc2nncn12 306251826 572580418 /nfs/dbraw/zinc/58/04/18/572580418.db2.gz USSKTNDSFMZTKH-ZETCQYMHSA-N 0 0 189.222 1.111 10 30 ADEERN C=C(C)C[N@H+](CCC)C[C@@H](C)C(=O)[O-] 71740493 572580424 /nfs/dbraw/zinc/58/04/24/572580424.db2.gz PZRAGUPAGGUOCF-SNVBAGLBSA-N 0 0 199.294 1.995 10 30 ADEERN COc1ccccc1CCOCC=O 238346285 572580432 /nfs/dbraw/zinc/58/04/32/572580432.db2.gz KYOZXRWQPIOYBA-UHFFFAOYSA-N 0 0 194.230 1.453 10 30 ADEERN C=C[C@@H](O)C(=O)OC1CCCC1 308069469 572580476 /nfs/dbraw/zinc/58/04/76/572580476.db2.gz ARUNLSLULHFOGV-MRVPVSSYSA-N 0 0 170.208 1.019 10 30 ADEERN C=C1C[C@H](O)[C@@H]2C=CC[C@@H]12 306282865 572580491 /nfs/dbraw/zinc/58/04/91/572580491.db2.gz HRMRQVOQUVTKLD-YIZRAAEISA-N 0 0 136.194 1.500 10 30 ADEERN C=C[C@@H]1CC[C@H](O)[C@H](OCC)C1 306293640 572580510 /nfs/dbraw/zinc/58/05/10/572580510.db2.gz XALOGFJRWALTBV-KXUCPTDWSA-N 0 0 170.252 1.739 10 30 ADEERN C=CC[N@@H+](CCC)C[C@@H](C)C(=O)[O-] 71737238 572580557 /nfs/dbraw/zinc/58/05/57/572580557.db2.gz SNKVFZPSQKBRFH-SECBINFHSA-N 0 0 185.267 1.605 10 30 ADEERN C=C[C@H](C)Sc1cccc[n+]1[O-] 306276976 572580581 /nfs/dbraw/zinc/58/05/81/572580581.db2.gz HMNWUPHGQSNOIC-QMMMGPOBSA-N 0 0 181.260 1.987 10 30 ADEERN C=CC[N@@H+](CCCC)C[C@H](C)C(=O)[O-] 71737398 572580597 /nfs/dbraw/zinc/58/05/97/572580597.db2.gz BJSJKCKGUAHMDO-JTQLQIEISA-N 0 0 199.294 1.995 10 30 ADEERN C#C[C@@H](NC(=O)NCC)C(C)(C)C 306286727 572580600 /nfs/dbraw/zinc/58/06/00/572580600.db2.gz KPFFJYWDSIBAQH-MRVPVSSYSA-N 0 0 182.267 1.353 10 30 ADEERN C#CC[N@@H+](CCC)C[C@H](C)C(=O)[O-] 71741943 572580610 /nfs/dbraw/zinc/58/06/10/572580610.db2.gz XYNUCRWPPCAHGA-VIFPVBQESA-N 0 0 183.251 1.052 10 30 ADEERN CCOC(=O)C#Cc1ccc(C#N)cc1 114709287 572580641 /nfs/dbraw/zinc/58/06/41/572580641.db2.gz IJCXWXPSKQWCBV-UHFFFAOYSA-N 0 0 199.209 1.473 10 30 ADEERN C#CCON[C@H]1CSCCC1(C)C 306202365 572580650 /nfs/dbraw/zinc/58/06/50/572580650.db2.gz LYEHJLOXRLPPOO-VIFPVBQESA-N 0 0 199.319 1.673 10 30 ADEERN C=CCNC(=S)N[C@@H]1CC[C@@H]1C 306227687 572580700 /nfs/dbraw/zinc/58/07/00/572580700.db2.gz HCLFNBQBFBBEFJ-JGVFFNPUSA-N 0 0 184.308 1.435 10 30 ADEERN C#C[C@@](C)(CC)Oc1ccc(N)cn1 306274115 572580708 /nfs/dbraw/zinc/58/07/08/572580708.db2.gz PEDRWDPLFXJDRL-NSHDSACASA-N 0 0 190.246 1.845 10 30 ADEERN C#CC[N@@H+](CCCC)C[C@H](C)C(=O)[O-] 71741947 572580719 /nfs/dbraw/zinc/58/07/19/572580719.db2.gz JYXDXKDADGMUOC-JTQLQIEISA-N 0 0 197.278 1.442 10 30 ADEERN C=C[C@@H](CO)Nc1cccc(Cl)n1 306290263 572580722 /nfs/dbraw/zinc/58/07/22/572580722.db2.gz PHXNSZAESPKCMZ-ZETCQYMHSA-N 0 0 198.653 1.694 10 30 ADEERN C[C@H](/C(N)=N/O)[N@@H+]1CCCC(C)(C)C1 69793430 572580742 /nfs/dbraw/zinc/58/07/42/572580742.db2.gz KDCNRSJDHWQJKM-MRVPVSSYSA-N 0 0 199.298 1.243 10 30 ADEERN CC#CC[C@@H](NC(C)(C)C)C(=O)OC 238344221 572580743 /nfs/dbraw/zinc/58/07/43/572580743.db2.gz USLYLSCWNXMSFC-SECBINFHSA-N 0 0 197.278 1.330 10 30 ADEERN COCO[C@@H](C)CC#CC[C@@H](C)O 238346049 572580752 /nfs/dbraw/zinc/58/07/52/572580752.db2.gz LKPWHVNMBAQKLI-ZJUUUORDSA-N 0 0 186.251 1.160 10 30 ADEERN C=CCN[C@](C)(C#N)C[C@@H]1CCCO1 689743481 572580759 /nfs/dbraw/zinc/58/07/59/572580759.db2.gz VEGHGITVLABRTL-QWRGUYRKSA-N 0 0 194.278 1.613 10 30 ADEERN C=C(CO)c1ccc(OC)c(OC)c1 238344073 572580762 /nfs/dbraw/zinc/58/07/62/572580762.db2.gz QTMDIIAAPSCGMP-UHFFFAOYSA-N 0 0 194.230 1.709 10 30 ADEERN C#CC[N@@H+](CCC(=O)[O-])[C@@H](C)CC 71741863 572580764 /nfs/dbraw/zinc/58/07/64/572580764.db2.gz JYTUWPVHEVHSMB-VIFPVBQESA-N 0 0 183.251 1.195 10 30 ADEERN C=C(C)Cn1c(C)c(C#N)ccc1=O 307592267 572580765 /nfs/dbraw/zinc/58/07/65/572580765.db2.gz HUTNLYVGMXUCAI-UHFFFAOYSA-N 0 0 188.230 1.605 10 30 ADEERN CC[C@@](C)(O)C#Cc1cccnc1 306223124 572580799 /nfs/dbraw/zinc/58/07/99/572580799.db2.gz YAPPOHBVQIZDDU-LLVKDONJSA-N 0 0 175.231 1.594 10 30 ADEERN COC[C@H](C#N)[C@@H](O)c1ccccc1 238342525 572580881 /nfs/dbraw/zinc/58/08/81/572580881.db2.gz KVEJSMFXAKZOCE-QWRGUYRKSA-N 0 0 191.230 1.506 10 30 ADEERN C#CC[C@@]1(O)C[C@@H](OC)C12CCC2 306239895 572580897 /nfs/dbraw/zinc/58/08/97/572580897.db2.gz QRUXYDWMYVKGIB-MWLCHTKSSA-N 0 0 180.247 1.330 10 30 ADEERN CC#C[C@](O)(CC)[C@H]1C[C@@H]1C 306287324 572580898 /nfs/dbraw/zinc/58/08/98/572580898.db2.gz FPQVXIRZJALCNH-LPEHRKFASA-N 0 0 152.237 1.807 10 30 ADEERN C#C[C@@H](C)NC(=O)N1CC[C@H]1CC 306277863 572580900 /nfs/dbraw/zinc/58/09/00/572580900.db2.gz OVHVICYCOYJRMN-RKDXNWHRSA-N 0 0 180.251 1.202 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H]1C=CCCC1 307504003 572580904 /nfs/dbraw/zinc/58/09/04/572580904.db2.gz PHSXGAVZQKJFMK-NXEZZACHSA-N 0 0 178.231 1.908 10 30 ADEERN CC#C[C@](C)(O)c1ccccn1 307571979 572580921 /nfs/dbraw/zinc/58/09/21/572580921.db2.gz DSMIQPXZGVZFGB-JTQLQIEISA-N 0 0 161.204 1.312 10 30 ADEERN C=C(CC)CN1C(=O)CSC1=O 306226797 572580938 /nfs/dbraw/zinc/58/09/38/572580938.db2.gz GQMJFZPDOQQPPV-UHFFFAOYSA-N 0 0 185.248 1.648 10 30 ADEERN C=C1C(=O)O[C@H](C(C)C)[C@H]1[C@H](C)O 306278344 572580951 /nfs/dbraw/zinc/58/09/51/572580951.db2.gz GMKNMKVIJBBOIQ-DJLDLDEBSA-N 0 0 184.235 1.121 10 30 ADEERN COC(=O)/C=C/[C@H](C)CCC=O 238346061 572581019 /nfs/dbraw/zinc/58/10/19/572581019.db2.gz JZAZVWHESUDJOL-HQZHTGGTSA-N 0 0 170.208 1.331 10 30 ADEERN N#Cc1c[nH]cc1Cl 114664421 572581051 /nfs/dbraw/zinc/58/10/51/572581051.db2.gz PPYWXJSWFPMYMF-UHFFFAOYSA-N 0 0 126.546 1.540 10 30 ADEERN C#CC[N@@H+](CCC(=O)[O-])[C@H](C)CC 71741862 572581055 /nfs/dbraw/zinc/58/10/55/572581055.db2.gz JYTUWPVHEVHSMB-SECBINFHSA-N 0 0 183.251 1.195 10 30 ADEERN CC(C)(C)Cn1cnc(C#N)n1 713351852 572581078 /nfs/dbraw/zinc/58/10/78/572581078.db2.gz QSHKKMOWALCLJJ-UHFFFAOYSA-N 0 0 164.212 1.196 10 30 ADEERN CC#CCC(=O)[C@H](OC)C1CC1 132081417 572581081 /nfs/dbraw/zinc/58/10/81/572581081.db2.gz TWNUBZSPWVOOIT-SNVBAGLBSA-N 0 0 166.220 1.394 10 30 ADEERN Cc1ccncc1-n1ncc(C#N)c1N 114686007 572581107 /nfs/dbraw/zinc/58/11/07/572581107.db2.gz IMZJSDAMUCCSFK-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN C=C[C@@H]1O[C@@H]2CCC[C@H](O)[C@@H]12 306293645 572585791 /nfs/dbraw/zinc/58/57/91/572585791.db2.gz XATGBDWGBBQQAV-MAUMQABQSA-N 0 0 154.209 1.101 10 30 ADEERN C=CC[N@H+](C[C@@H](C)C(=O)[O-])C(C)C 71738132 572581255 /nfs/dbraw/zinc/58/12/55/572581255.db2.gz PHERUNYTEPARFU-SECBINFHSA-N 0 0 185.267 1.604 10 30 ADEERN C=CC[N@@H+](CCC)C[C@H](C)C(=O)[O-] 71737239 572581322 /nfs/dbraw/zinc/58/13/22/572581322.db2.gz SNKVFZPSQKBRFH-VIFPVBQESA-N 0 0 185.267 1.605 10 30 ADEERN C=CC[N@@H+](CCCC)C[C@@H](C)C(=O)[O-] 71737397 572581386 /nfs/dbraw/zinc/58/13/86/572581386.db2.gz BJSJKCKGUAHMDO-SNVBAGLBSA-N 0 0 199.294 1.995 10 30 ADEERN C=C[C@@H](O)c1cc(C)ns1 404445488 572581422 /nfs/dbraw/zinc/58/14/22/572581422.db2.gz BZCNHNQPYBZNSK-ZCFIWIBFSA-N 0 0 155.222 1.671 10 30 ADEERN C=CC[C@@]1(O)COCC1(C)C 306238286 572581448 /nfs/dbraw/zinc/58/14/48/572581448.db2.gz ILRXOWODDOTUAA-SECBINFHSA-N 0 0 156.225 1.350 10 30 ADEERN C#C[C@H](CCC(=O)OC)C(C)(C)C=O 238345507 572581498 /nfs/dbraw/zinc/58/14/98/572581498.db2.gz SJBLLCDOSBKEJB-SECBINFHSA-N 0 0 196.246 1.414 10 30 ADEERN C=C[C@H](C)CN(C)C(=O)N(C)C 308066881 572581515 /nfs/dbraw/zinc/58/15/15/572581515.db2.gz ZDDJWSDXRBOSIU-QMMMGPOBSA-N 0 0 170.256 1.422 10 30 ADEERN COCO[C@@H](C(C)C)[C@@H](C)C=O 238345829 572581526 /nfs/dbraw/zinc/58/15/26/572581526.db2.gz GCPUUMIZDIQLMB-IUCAKERBSA-N 0 0 174.240 1.467 10 30 ADEERN C=CC[N@@H+](CC(C)C)C[C@@H](C)C(=O)[O-] 71739157 572581558 /nfs/dbraw/zinc/58/15/58/572581558.db2.gz UDOQCNJBELYHMZ-SNVBAGLBSA-N 0 0 199.294 1.851 10 30 ADEERN CC#CCCn1cc(C(C)=O)nc1C 306200394 572581561 /nfs/dbraw/zinc/58/15/61/572581561.db2.gz IOSITFVSGRRXFL-UHFFFAOYSA-N 0 0 190.246 1.808 10 30 ADEERN C=CC[C@@H]1O[C@@]1(C)[C@@H](C)O 307582607 572581565 /nfs/dbraw/zinc/58/15/65/572581565.db2.gz VROLRTJPLXLPFT-CSMHCCOUSA-N 0 0 142.198 1.101 10 30 ADEERN COc1ccc(C(=O)CCC=O)cn1 238345536 572581874 /nfs/dbraw/zinc/58/18/74/572581874.db2.gz WZHOHQOPHRLOMB-UHFFFAOYSA-N 0 0 193.202 1.252 10 30 ADEERN C#CC[N@H+](C[C@@H](C)C(=O)[O-])C(C)C 71741950 572581875 /nfs/dbraw/zinc/58/18/75/572581875.db2.gz PEKVKBSTQCQHEU-SECBINFHSA-N 0 0 183.251 1.051 10 30 ADEERN C#CC[C@@H](CC)Nc1nccnc1F 402823220 572581669 /nfs/dbraw/zinc/58/16/69/572581669.db2.gz ZEHGAMOYPZYTAM-MRVPVSSYSA-N 0 0 193.225 1.251 10 30 ADEERN C=CCNC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 306215064 572581683 /nfs/dbraw/zinc/58/16/83/572581683.db2.gz HOIQJIBMFVWCIA-HRDYMLBCSA-N 0 0 180.251 1.270 10 30 ADEERN COC(=O)/C(C)=C/[C@H]1[C@@H](C=O)C1(C)C 238350028 572581687 /nfs/dbraw/zinc/58/16/87/572581687.db2.gz ZLRNVTOXOLQYOK-KSOOHAFHSA-N 0 0 196.246 1.577 10 30 ADEERN C#CCONC(=O)Oc1ccccc1 164588919 572581728 /nfs/dbraw/zinc/58/17/28/572581728.db2.gz SLSRELQSHWNGHB-UHFFFAOYSA-N 0 0 191.186 1.340 10 30 ADEERN C1CCC(COCC[C@H]2CO2)C1 308067540 572581765 /nfs/dbraw/zinc/58/17/65/572581765.db2.gz ZKCBAOPYEGCLGM-JTQLQIEISA-N 0 0 170.252 1.982 10 30 ADEERN CC=NN(C)Cc1ccccn1 713319192 572581793 /nfs/dbraw/zinc/58/17/93/572581793.db2.gz SZJKDUPXQOJCGQ-UHFFFAOYSA-N 0 0 163.224 1.519 10 30 ADEERN C=C[C@H](C)[C@H](O)C1=NO[C@@H]2CCC[C@H]12 307534733 572581804 /nfs/dbraw/zinc/58/18/04/572581804.db2.gz OIFYFMMLFYHFKQ-CKEKPRIKSA-N 0 0 195.262 1.724 10 30 ADEERN CC#C[C@](C)(O)c1ccccc1OC 306271889 572581877 /nfs/dbraw/zinc/58/18/77/572581877.db2.gz VCHUUJKQFOJBIJ-LBPRGKRZSA-N 0 0 190.242 1.926 10 30 ADEERN C#CC[C@H](O)[C@]1(C)C[C@@H]1F 307535961 572581840 /nfs/dbraw/zinc/58/18/40/572581840.db2.gz KIRIDHWFXUXSDX-BIIVOSGPSA-N 0 0 142.173 1.119 10 30 ADEERN C#CC[C@@H](C)NC(=S)NC(C)(C)C 306282942 572581864 /nfs/dbraw/zinc/58/18/64/572581864.db2.gz AHGIHCLXOKPKLQ-MRVPVSSYSA-N 0 0 198.335 1.661 10 30 ADEERN C=CC/C(=C/Cl)C(=O)OC 238350323 572581872 /nfs/dbraw/zinc/58/18/72/572581872.db2.gz GNIVLKXOLNRBKG-WAYWQWQTSA-N 0 0 160.600 1.858 10 30 ADEERN C=C(C)C[N@H+](CCC)CCC(=O)[O-] 71740409 572581924 /nfs/dbraw/zinc/58/19/24/572581924.db2.gz WHSRKPPJHTYJEN-UHFFFAOYSA-N 0 0 185.267 1.749 10 30 ADEERN COc1ccc([C@H](CO)CC#N)cc1 238345628 572581935 /nfs/dbraw/zinc/58/19/35/572581935.db2.gz SRAIBGINYXTAAX-JTQLQIEISA-N 0 0 191.230 1.685 10 30 ADEERN COC(=O)/C(C)=C/[C@@H]1[C@@H](C=O)C1(C)C 238349860 572581961 /nfs/dbraw/zinc/58/19/61/572581961.db2.gz ZLRNVTOXOLQYOK-LKJMDQPVSA-N 0 0 196.246 1.577 10 30 ADEERN C=CCNC(=O)c1cncc(Cl)c1 306215017 572581979 /nfs/dbraw/zinc/58/19/79/572581979.db2.gz IHKZRGSVGJBEBZ-UHFFFAOYSA-N 0 0 196.637 1.651 10 30 ADEERN COC(=O)CC[C@@H]1CCCC1=NO 308066349 572582023 /nfs/dbraw/zinc/58/20/23/572582023.db2.gz YZZZPLRCIJTLBD-ZETCQYMHSA-N 0 0 185.223 1.570 10 30 ADEERN C#CC[N@H+](CCCCC)CCC(=O)[O-] 71741876 572582037 /nfs/dbraw/zinc/58/20/37/572582037.db2.gz AEXYFOFBFVLZOB-UHFFFAOYSA-N 0 0 197.278 1.587 10 30 ADEERN CC#CCN[C@@H](C)c1ccncc1F 306248878 572582138 /nfs/dbraw/zinc/58/21/38/572582138.db2.gz QROAKSBKGOFIHI-VIFPVBQESA-N 0 0 192.237 1.895 10 30 ADEERN C=CC[N@@H+](C[C@@H](C)C(=O)[O-])C(C)(C)C 71737070 572582139 /nfs/dbraw/zinc/58/21/39/572582139.db2.gz GNCOBNQIQOEIOO-SECBINFHSA-N 0 0 199.294 1.994 10 30 ADEERN C(#Cc1ccccc1)CN1CCC1 306207472 572582170 /nfs/dbraw/zinc/58/21/70/572582170.db2.gz KJYRJPHSFYDNEK-UHFFFAOYSA-N 0 0 171.243 1.744 10 30 ADEERN COC(=O)CC[C@H]1CCCC1=NO 308066347 572582174 /nfs/dbraw/zinc/58/21/74/572582174.db2.gz YZZZPLRCIJTLBD-SSDOTTSWSA-N 0 0 185.223 1.570 10 30 ADEERN CCCCC[S@](=O)CC[C@@H]1CO1 308066819 572582188 /nfs/dbraw/zinc/58/21/88/572582188.db2.gz ZBMJKAPBUBNKSM-SKDRFNHKSA-N 0 0 190.308 1.714 10 30 ADEERN C#CC[C@]1(O)C[C@H](OC)C12CCC2 306239896 572582194 /nfs/dbraw/zinc/58/21/94/572582194.db2.gz QRUXYDWMYVKGIB-ONGXEEELSA-N 0 0 180.247 1.330 10 30 ADEERN C=CC[N@H+](C[C@@H](C)C(=O)[O-])[C@@H](C)CC 71737064 572582201 /nfs/dbraw/zinc/58/22/01/572582201.db2.gz QBSRQKWNWNYNDN-ZJUUUORDSA-N 0 0 199.294 1.994 10 30 ADEERN C=C[C@H](O)[C@H](CC(C)C)C(=O)OC 238345885 572582269 /nfs/dbraw/zinc/58/22/69/572582269.db2.gz YJJVJBRITKYGMO-IUCAKERBSA-N 0 0 186.251 1.369 10 30 ADEERN C=C1[C@H](O)[C@@H]2O[C@@]23CCC[C@@]13C 307565171 572582371 /nfs/dbraw/zinc/58/23/71/572582371.db2.gz BWUDIPHPDIHZQM-XKNYDFJKSA-N 0 0 166.220 1.245 10 30 ADEERN C=C[C@H](CO)Nc1cccc(Cl)n1 306290262 572582377 /nfs/dbraw/zinc/58/23/77/572582377.db2.gz PHXNSZAESPKCMZ-SSDOTTSWSA-N 0 0 198.653 1.694 10 30 ADEERN C#CC[N@@H+](CCC)C[C@@H](C)C(=O)[O-] 71741942 572582380 /nfs/dbraw/zinc/58/23/80/572582380.db2.gz XYNUCRWPPCAHGA-SECBINFHSA-N 0 0 183.251 1.052 10 30 ADEERN C=C(Cl)CNC(=O)c1cnoc1 306299070 572582386 /nfs/dbraw/zinc/58/23/86/572582386.db2.gz KIWYHDZXMUHNKY-UHFFFAOYSA-N 0 0 186.598 1.157 10 30 ADEERN N#C[C@@H](NCC1CC1)C1CCC1 87585279 572582402 /nfs/dbraw/zinc/58/24/02/572582402.db2.gz KGPAMOXJCKGSTM-SNVBAGLBSA-N 0 0 164.252 1.678 10 30 ADEERN CCCCC[S@@](=O)CC[C@@H]1CO1 308066814 572582408 /nfs/dbraw/zinc/58/24/08/572582408.db2.gz ZBMJKAPBUBNKSM-BXKDBHETSA-N 0 0 190.308 1.714 10 30 ADEERN CC[C@@H](C#N)N(CC)[C@H]1CCCOC1 402818705 572582410 /nfs/dbraw/zinc/58/24/10/572582410.db2.gz GYNZAMFFKSENDJ-QWRGUYRKSA-N 0 0 196.294 1.789 10 30 ADEERN C=CCC1(CC[C@H](C)O)OCCO1 306265193 572582432 /nfs/dbraw/zinc/58/24/32/572582432.db2.gz DAOHLAKFPSJXMX-VIFPVBQESA-N 0 0 186.251 1.467 10 30 ADEERN C=C[C@H](O)c1cc(C)ns1 404445487 572582437 /nfs/dbraw/zinc/58/24/37/572582437.db2.gz BZCNHNQPYBZNSK-LURJTMIESA-N 0 0 155.222 1.671 10 30 ADEERN C=CC[N@H+](C[C@@H](C)C(=O)[O-])[C@H](C)CC 71737063 572582449 /nfs/dbraw/zinc/58/24/49/572582449.db2.gz QBSRQKWNWNYNDN-NXEZZACHSA-N 0 0 199.294 1.994 10 30 ADEERN C#C[C@@H](CC)NC(=O)/C=C/CC 308066546 572582451 /nfs/dbraw/zinc/58/24/51/572582451.db2.gz YWTBJOGDAKAHDE-FLOXNTQESA-N 0 0 165.236 1.481 10 30 ADEERN N#C[C@@H](NC[C@@H]1CCCO1)C1CCC1 87585213 572582495 /nfs/dbraw/zinc/58/24/95/572582495.db2.gz YZMNGJHKXKVVGV-WDEREUQCSA-N 0 0 194.278 1.447 10 30 ADEERN C#C[C@H](CC)NC(=O)/C=C\CC 308066556 572582507 /nfs/dbraw/zinc/58/25/07/572582507.db2.gz YWTBJOGDAKAHDE-UFGYOYAJSA-N 0 0 165.236 1.481 10 30 ADEERN C=CCC[C@H](O)[C@@H]1O[C@@H]1C 306250225 572582549 /nfs/dbraw/zinc/58/25/49/572582549.db2.gz 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BCJNXYSRCRAWFX-LLVKDONJSA-N 0 0 194.230 1.417 10 30 ADEERN C=C1CC[C@H](C)[C@@H](O)[C@H]1C 306236746 572596506 /nfs/dbraw/zinc/59/65/06/572596506.db2.gz FHRFDYSYAQRNEA-XHNCKOQMSA-N 0 0 140.226 1.970 10 30 ADEERN COC(C)(C)C[C@@H](C#N)N(C)C 234563349 572596586 /nfs/dbraw/zinc/59/65/86/572596586.db2.gz XRTJUGCERYIWDQ-QMMMGPOBSA-N 0 0 170.256 1.255 10 30 ADEERN C[C@@](C#N)(C[C@H]1CCCO1)NC1CC1 689744224 572596597 /nfs/dbraw/zinc/59/65/97/572596597.db2.gz WQUPXEAKWWQNDJ-MNOVXSKESA-N 0 0 194.278 1.590 10 30 ADEERN C=C[C@@H]1[C@@H]2CC[C@@H](O)[C@@H]21 307549096 572596601 /nfs/dbraw/zinc/59/66/01/572596601.db2.gz NBLQTTHNSLRVPX-ULAWRXDQSA-N 0 0 124.183 1.189 10 30 ADEERN C=CCS[C@@H](C)C(=O)NC(C)C 308070262 572596613 /nfs/dbraw/zinc/59/66/13/572596613.db2.gz BAWOXJBXJIUFRH-QMMMGPOBSA-N 0 0 187.308 1.819 10 30 ADEERN COc1nc(C[C@H](C)C=O)cs1 308070624 572596676 /nfs/dbraw/zinc/59/66/76/572596676.db2.gz BDFSEAPPGIGORY-LURJTMIESA-N 0 0 185.248 1.529 10 30 ADEERN CC#CCNC(=O)/C=C\C(C)C 308070638 572596747 /nfs/dbraw/zinc/59/67/47/572596747.db2.gz BEEMSTDQPROBLV-SREVYHEPSA-N 0 0 165.236 1.338 10 30 ADEERN CC(C)[C@@H](C#N)OC(=O)C(F)F 308070197 572596749 /nfs/dbraw/zinc/59/67/49/572596749.db2.gz AZXCXZZQQYCAAM-RXMQYKEDSA-N 0 0 177.150 1.343 10 30 ADEERN C=C[C@]1(C)C[C@H](O)CC[C@H]1CO 306275574 572596839 /nfs/dbraw/zinc/59/68/39/572596839.db2.gz CWZFMMXCQDRIPT-IVZWLZJFSA-N 0 0 170.252 1.332 10 30 ADEERN C=CCC(C)(C)CNC#N 306291521 572596860 /nfs/dbraw/zinc/59/68/60/572596860.db2.gz SWZGGPHIUOHRMS-UHFFFAOYSA-N 0 0 138.214 1.659 10 30 ADEERN C=CC[C@H]([NH2+]CCC)c1cnn[n-]1 87601155 572596877 /nfs/dbraw/zinc/59/68/77/572596877.db2.gz IQKBRROQNXEJMV-QMMMGPOBSA-N 0 0 180.255 1.422 10 30 ADEERN C#CCON=c1ccc(F)c[nH]1 306271208 572596922 /nfs/dbraw/zinc/59/69/22/572596922.db2.gz VKCBEVVJFIVKEN-UHFFFAOYSA-N 0 0 166.155 1.197 10 30 ADEERN C#CCCCCC(=O)OCC=C 308070861 572597886 /nfs/dbraw/zinc/59/78/86/572597886.db2.gz BJLWDDSYNLRVKV-UHFFFAOYSA-N 0 0 166.220 1.909 10 30 ADEERN O=CC=C(O)C=C[C@H]1CCCSC1 308070266 572596985 /nfs/dbraw/zinc/59/69/85/572596985.db2.gz IBAJAZODRFFDSK-CDAZIORVSA-N 0 0 198.287 1.844 10 30 ADEERN C#CCON[C@@H]1CC[C@@H](C)C[C@@H]1C 306203249 572597060 /nfs/dbraw/zinc/59/70/60/572597060.db2.gz MAUQFWITKFKKBC-OUAUKWLOSA-N 0 0 181.279 1.966 10 30 ADEERN C#CCON=c1cc(CC)[nH]c(C)n1 306393003 572598221 /nfs/dbraw/zinc/59/82/21/572598221.db2.gz BYTYAXXJZWZKDQ-UHFFFAOYSA-N 0 0 191.234 1.324 10 30 ADEERN C#C[C@H](C)N(C)C(=O)C1=CCC1 306299249 572597097 /nfs/dbraw/zinc/59/70/97/572597097.db2.gz YFVHYZRCVOEFPH-QMMMGPOBSA-N 0 0 163.220 1.187 10 30 ADEERN COCO[C@H]1CCCC[C@@H]1CC=O 238353492 572597119 /nfs/dbraw/zinc/59/71/19/572597119.db2.gz YTKVAKIBKFRQTO-ZJUUUORDSA-N 0 0 186.251 1.755 10 30 ADEERN C=CCC[C@H]([NH2+]CCC)c1cnn[n-]1 87601157 572597123 /nfs/dbraw/zinc/59/71/23/572597123.db2.gz LUNMLZUTOVCPAK-VIFPVBQESA-N 0 0 194.282 1.812 10 30 ADEERN C=C(C)Cn1c(C2CC2)noc1=O 306222105 572597136 /nfs/dbraw/zinc/59/71/36/572597136.db2.gz QKPYRDDKDVYMHG-UHFFFAOYSA-N 0 0 180.207 1.290 10 30 ADEERN CCOCCC=NOCCSC 308070453 572597149 /nfs/dbraw/zinc/59/71/49/572597149.db2.gz ASBJEOKURNWTBU-UHFFFAOYSA-N 0 0 191.296 1.778 10 30 ADEERN C#CCON=C[C@H]1CC=CCC1 308069993 572597160 /nfs/dbraw/zinc/59/71/60/572597160.db2.gz AXZLPXUZXHCPSQ-JTQLQIEISA-N 0 0 163.220 1.978 10 30 ADEERN C=C[C@H](C)CN(C)C(=O)C(F)(F)F 306237203 572597170 /nfs/dbraw/zinc/59/71/70/572597170.db2.gz FSLBIXDVMHDKJB-LURJTMIESA-N 0 0 195.184 1.829 10 30 ADEERN C=C1[C@H](O)[C@](C)(CO)[C@H]2C[C@@]12C(C)C 306274197 572597210 /nfs/dbraw/zinc/59/72/10/572597210.db2.gz CAWGIEMQJLFISC-WRWGMCAJSA-N 0 0 196.290 1.578 10 30 ADEERN C=CCC(=C)[C@H](C)O 196504050 572597273 /nfs/dbraw/zinc/59/72/73/572597273.db2.gz AFYPEQQXKGSLNS-ZETCQYMHSA-N 0 0 112.172 1.500 10 30 ADEERN C=C[C@]12CCCCC1=C[C@H](O)[C@H](O)C2 306218175 572597373 /nfs/dbraw/zinc/59/73/73/572597373.db2.gz LIIBTSWEODISNB-QJPTWQEYSA-N 0 0 194.274 1.785 10 30 ADEERN COC(=O)[C@@H](CS)C1CC1 114981540 572597408 /nfs/dbraw/zinc/59/74/08/572597408.db2.gz RJXSLWRDMGDLQI-LURJTMIESA-N 0 0 160.238 1.115 10 30 ADEERN CC(C)[C@H](C#N)OC(=O)C(F)F 308070206 572597420 /nfs/dbraw/zinc/59/74/20/572597420.db2.gz AZXCXZZQQYCAAM-YFKPBYRVSA-N 0 0 177.150 1.343 10 30 ADEERN COC(C)(C)C[C@@H](C#N)N1CCCC1 234563406 572597421 /nfs/dbraw/zinc/59/74/21/572597421.db2.gz QMLVECSISMCDKL-JTQLQIEISA-N 0 0 196.294 1.789 10 30 ADEERN C=C[C@@H]([C@H]1COC(C)(C)O1)[C@@H](C)O 306292322 572597429 /nfs/dbraw/zinc/59/74/29/572597429.db2.gz SFGDJDDREHLUIZ-IWSPIJDZSA-N 0 0 186.251 1.321 10 30 ADEERN C=C([C@H](NC)C(F)F)C(F)(F)F 308070818 572597443 /nfs/dbraw/zinc/59/74/43/572597443.db2.gz BIVAMKJHLOBTHU-BYPYZUCNSA-N 0 0 189.127 1.958 10 30 ADEERN C=C1CC[C@H](C)[C@H](O)[C@@H]1C 306236748 572597500 /nfs/dbraw/zinc/59/75/00/572597500.db2.gz FHRFDYSYAQRNEA-YIZRAAEISA-N 0 0 140.226 1.970 10 30 ADEERN C#CCCCCC(=O)OC1CC1 308070064 572597631 /nfs/dbraw/zinc/59/76/31/572597631.db2.gz BAZIJJRFUDHSMN-UHFFFAOYSA-N 0 0 166.220 1.886 10 30 ADEERN C=C1CC[C@H](C)[C@@H](O)[C@@H]1C 306236743 572597510 /nfs/dbraw/zinc/59/75/10/572597510.db2.gz FHRFDYSYAQRNEA-DJLDLDEBSA-N 0 0 140.226 1.970 10 30 ADEERN C#CCCSCc1cnnn1C 308069746 572597515 /nfs/dbraw/zinc/59/75/15/572597515.db2.gz ARGVPQUFAQEZDZ-UHFFFAOYSA-N 0 0 181.264 1.072 10 30 ADEERN C[C@@](C#N)(C[C@@H]1CCCO1)NC1CC1 689744226 572597519 /nfs/dbraw/zinc/59/75/19/572597519.db2.gz WQUPXEAKWWQNDJ-QWRGUYRKSA-N 0 0 194.278 1.590 10 30 ADEERN C=CCNc1c(N)c(CCC)nn1C 85021667 572597628 /nfs/dbraw/zinc/59/76/28/572597628.db2.gz GEQFSEAHGSIDRS-UHFFFAOYSA-N 0 0 194.282 1.553 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@]1(C)CCCS1 307564682 572597634 /nfs/dbraw/zinc/59/76/34/572597634.db2.gz BQCHCOZRSKYLBH-SCZZXKLOSA-N 0 0 198.287 1.837 10 30 ADEERN C[C@](C#N)(C[C@@H]1CCCO1)NC1CC1 689744229 572597650 /nfs/dbraw/zinc/59/76/50/572597650.db2.gz WQUPXEAKWWQNDJ-WDEREUQCSA-N 0 0 194.278 1.590 10 30 ADEERN N#C[C@H](CS)C1CC1 114985892 572597662 /nfs/dbraw/zinc/59/76/62/572597662.db2.gz QGFTVGLORZPJFB-ZCFIWIBFSA-N 0 0 127.212 1.466 10 30 ADEERN C=C(C)C[C@@H]([NH2+]CCC)c1cnn[n-]1 87601204 572597673 /nfs/dbraw/zinc/59/76/73/572597673.db2.gz JDBXYEBCGGVNFL-SECBINFHSA-N 0 0 194.282 1.812 10 30 ADEERN C=CCCCNC(=O)NOCC 308070446 572597735 /nfs/dbraw/zinc/59/77/35/572597735.db2.gz ARUPFYVENKNLMR-UHFFFAOYSA-N 0 0 172.228 1.203 10 30 ADEERN C#CC[C@H](CC)NC(=O)[C@@H](C)C1CC1 128972732 572599261 /nfs/dbraw/zinc/59/92/61/572599261.db2.gz BZRQIODMJVNLST-ONGXEEELSA-N 0 0 193.290 1.951 10 30 ADEERN C=CC[C@@H]([NH2+]CCC)c1cnn[n-]1 87601156 572597818 /nfs/dbraw/zinc/59/78/18/572597818.db2.gz IQKBRROQNXEJMV-MRVPVSSYSA-N 0 0 180.255 1.422 10 30 ADEERN CC#C[C@@H](O)[C@@H]1CC=CCC1 306286867 572597875 /nfs/dbraw/zinc/59/78/75/572597875.db2.gz GJRPUDFWIFMDQO-NXEZZACHSA-N 0 0 150.221 1.727 10 30 ADEERN C=C[C@@H]1C[C@@H](C=C)[C@H](O)O1 306387062 572597881 /nfs/dbraw/zinc/59/78/81/572597881.db2.gz CMHAPIQHWPYLOZ-BWZBUEFSSA-N 0 0 140.182 1.082 10 30 ADEERN C=C(C(=O)OC)[C@H](O)/C(C)=C/C 238353904 572597895 /nfs/dbraw/zinc/59/78/95/572597895.db2.gz YLFFMEIFQNJERG-HQZHTGGTSA-N 0 0 170.208 1.043 10 30 ADEERN C=C1CCN(C(=O)[C@@H](C#N)CCC)C1 688699441 572597917 /nfs/dbraw/zinc/59/79/17/572597917.db2.gz NEVIQOHOZLKXCY-SNVBAGLBSA-N 0 0 192.262 1.715 10 30 ADEERN C#CCONC1CCCC1 306247162 572597930 /nfs/dbraw/zinc/59/79/30/572597930.db2.gz XGFUZUAMOVROSV-UHFFFAOYSA-N 0 0 139.198 1.083 10 30 ADEERN N#CCCCOC(=O)CC1CC1 308070500 572597937 /nfs/dbraw/zinc/59/79/37/572597937.db2.gz ASSCQBZNKOTAJK-UHFFFAOYSA-N 0 0 167.208 1.633 10 30 ADEERN C#CCCOC(=O)[C@H](F)C(C)C 308071031 572599274 /nfs/dbraw/zinc/59/92/74/572599274.db2.gz BLNIXFATGXKZMN-MRVPVSSYSA-N 0 0 172.199 1.547 10 30 ADEERN C#CCOC(=O)[C@@H]1CC[C@H](F)C1 306270219 572597974 /nfs/dbraw/zinc/59/79/74/572597974.db2.gz NQXJABNLJNSZBP-SFYZADRCSA-N 0 0 170.183 1.301 10 30 ADEERN C#CCC[C@@H]([NH2+]CCC)c1cnn[n-]1 87601188 572598031 /nfs/dbraw/zinc/59/80/31/572598031.db2.gz OBNJXBTVJIRCDK-SECBINFHSA-N 0 0 192.266 1.259 10 30 ADEERN C=C(C(=O)OC)[C@H](O)C1CCCC1 238353944 572598065 /nfs/dbraw/zinc/59/80/65/572598065.db2.gz JVEDGLBFVYZOFC-VIFPVBQESA-N 0 0 184.235 1.267 10 30 ADEERN COC(=O)[C@H](CS)C1CC1 114981542 572598102 /nfs/dbraw/zinc/59/81/02/572598102.db2.gz RJXSLWRDMGDLQI-ZCFIWIBFSA-N 0 0 160.238 1.115 10 30 ADEERN C=C[C@@H](C)NC(=O)C1(F)CCC1 307582301 572598107 /nfs/dbraw/zinc/59/81/07/572598107.db2.gz URJSPSHBBUXCOJ-SSDOTTSWSA-N 0 0 171.215 1.569 10 30 ADEERN C#C[C@@H](O)CC/C=C/CCC(=O)OC 238353976 572598133 /nfs/dbraw/zinc/59/81/33/572598133.db2.gz NLHKOBKWQJAMRH-ORAHPGNNSA-N 0 0 196.246 1.270 10 30 ADEERN CCOC(=O)/C=C/C[C@H](C)CC=O 308070892 572598161 /nfs/dbraw/zinc/59/81/61/572598161.db2.gz KATBAVCKCWUSTJ-DNQSNQRASA-N 0 0 184.235 1.721 10 30 ADEERN C=CCc1cnc(C)n1C 306249461 572598201 /nfs/dbraw/zinc/59/82/01/572598201.db2.gz WQJLDKTYSAKZBG-UHFFFAOYSA-N 0 0 136.198 1.457 10 30 ADEERN C#C[C@H](O)CC/C=C/CCC(=O)OC 238353926 572598214 /nfs/dbraw/zinc/59/82/14/572598214.db2.gz NLHKOBKWQJAMRH-YEZKRMTDSA-N 0 0 196.246 1.270 10 30 ADEERN C=C[C@@H](O)C(=O)OCC=C(C)C 308070049 572598218 /nfs/dbraw/zinc/59/82/18/572598218.db2.gz BAEWRMQFHMBOHA-MRVPVSSYSA-N 0 0 170.208 1.043 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H](C)CC 307568548 572598223 /nfs/dbraw/zinc/59/82/23/572598223.db2.gz TXYDGYMQVHSHMU-HTQZYQBOSA-N 0 0 154.209 1.597 10 30 ADEERN C=C(C(=O)OC)[C@H](O)C1=CCCCC1 238353918 572598285 /nfs/dbraw/zinc/59/82/85/572598285.db2.gz QUVMEEFOYUHAAI-JTQLQIEISA-N 0 0 196.246 1.577 10 30 ADEERN C=C1C[C@@H]2CC[C@H](O)[C@@]12C 306332737 572598345 /nfs/dbraw/zinc/59/83/45/572598345.db2.gz DVTTTZPLSISDCU-CIUDSAMLSA-N 0 0 138.210 1.724 10 30 ADEERN C=C[C@@H](O)CC/C=C/CCC(=O)OC 238353987 572598358 /nfs/dbraw/zinc/59/83/58/572598358.db2.gz KNJSEXSWGWPDAV-ORAHPGNNSA-N 0 0 198.262 1.823 10 30 ADEERN C=C[C@H](O)C(=O)OCC=C(C)C 308070052 572598405 /nfs/dbraw/zinc/59/84/05/572598405.db2.gz BAEWRMQFHMBOHA-QMMMGPOBSA-N 0 0 170.208 1.043 10 30 ADEERN C=C(C)C[C@H]([NH2+]CCC)c1cnn[n-]1 87601203 572598419 /nfs/dbraw/zinc/59/84/19/572598419.db2.gz JDBXYEBCGGVNFL-VIFPVBQESA-N 0 0 194.282 1.812 10 30 ADEERN C=C1CCN(C(=O)[C@H](C#N)CCC)C1 688699434 572598472 /nfs/dbraw/zinc/59/84/72/572598472.db2.gz NEVIQOHOZLKXCY-JTQLQIEISA-N 0 0 192.262 1.715 10 30 ADEERN CCCN[C@]1(C#N)CCOC(C)(C)C1 69892870 572600640 /nfs/dbraw/zinc/60/06/40/572600640.db2.gz GYSRDZNPLTVGSQ-LLVKDONJSA-N 0 0 196.294 1.837 10 30 ADEERN C=C[C@H](O)CC/C=C/CCC(=O)OC 238353948 572598555 /nfs/dbraw/zinc/59/85/55/572598555.db2.gz KNJSEXSWGWPDAV-YEZKRMTDSA-N 0 0 198.262 1.823 10 30 ADEERN C#CC[C@@H](O)c1cc(OC)ns1 307527849 572598621 /nfs/dbraw/zinc/59/86/21/572598621.db2.gz KNUQKENNSGPIHG-ZCFIWIBFSA-N 0 0 183.232 1.208 10 30 ADEERN C#CCCC(=O)N(CC#C)CC1CC1 236396152 572598645 /nfs/dbraw/zinc/59/86/45/572598645.db2.gz OEWZWUKZKJMTPP-UHFFFAOYSA-N 0 0 189.258 1.272 10 30 ADEERN C#CCCNC(=O)c1ccncc1C 306332598 572598731 /nfs/dbraw/zinc/59/87/31/572598731.db2.gz QUVFUXIBWFPUJF-UHFFFAOYSA-N 0 0 188.230 1.143 10 30 ADEERN C=C(C)[C@H]1C[C@H]1C=O 196501758 572598737 /nfs/dbraw/zinc/59/87/37/572598737.db2.gz NUBIUCDKEFZXAY-NKWVEPMBSA-N 0 0 110.156 1.398 10 30 ADEERN CCC=NN1CCC[C@@H]1C(C)=O 255984218 572603879 /nfs/dbraw/zinc/60/38/79/572603879.db2.gz KVPREBORURQVRC-SECBINFHSA-N 0 0 168.240 1.436 10 30 ADEERN C=CC[C@@H]1C(=O)[C@H]2C=C[C@@H]1C2 196516868 572599008 /nfs/dbraw/zinc/59/90/08/572599008.db2.gz QZRSSEAHWDHWJL-VGMNWLOBSA-N 0 0 148.205 1.954 10 30 ADEERN C=CC(=O)[C@@H](OCC)C(C)C 124490727 572599150 /nfs/dbraw/zinc/59/91/50/572599150.db2.gz BDGCXYBDFJOBJQ-VIFPVBQESA-N 0 0 156.225 1.803 10 30 ADEERN C#CC(=O)NCCc1ccsc1 306359911 572604624 /nfs/dbraw/zinc/60/46/24/572604624.db2.gz LRQPDKGGGILPPV-UHFFFAOYSA-N 0 0 179.244 1.040 10 30 ADEERN OCC#CCCC[C@H]1CCCC[C@H]1O 306340637 572601815 /nfs/dbraw/zinc/60/18/15/572601815.db2.gz LGVOASYRJGBDAU-NWDGAFQWSA-N 0 0 196.290 1.704 10 30 ADEERN C#CC(=O)N1CCC(C)=C(C)C1 306337241 572599235 /nfs/dbraw/zinc/59/92/35/572599235.db2.gz HFAMSPIYCKDZAL-UHFFFAOYSA-N 0 0 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182.267 1.447 10 30 ADEERN C#CCCCN1CCCN(C)C1=O 307572478 572601708 /nfs/dbraw/zinc/60/17/08/572601708.db2.gz FKAGAPYEGFKWAX-UHFFFAOYSA-N 0 0 180.251 1.157 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@]1(C)CCCS1 307564684 572601753 /nfs/dbraw/zinc/60/17/53/572601753.db2.gz BQCHCOZRSKYLBH-WCBMZHEXSA-N 0 0 198.287 1.837 10 30 ADEERN CC[C@@](C)(O)C#Cc1cscn1 306358774 572601781 /nfs/dbraw/zinc/60/17/81/572601781.db2.gz BKNRTQXVIVXZBR-SECBINFHSA-N 0 0 181.260 1.656 10 30 ADEERN C[C@H]1C[C@](C#N)(NCC2CC2)CCO1 69893403 572601784 /nfs/dbraw/zinc/60/17/84/572601784.db2.gz LDJMOBDTJSZZEG-GXSJLCMTSA-N 0 0 194.278 1.447 10 30 ADEERN C/C=C\[C@H](O)[C@@H](C#N)CC 307842760 572601880 /nfs/dbraw/zinc/60/18/80/572601880.db2.gz YHEKCPZMWRNKAZ-RGEPLVOSSA-N 0 0 139.198 1.473 10 30 ADEERN C=C1[C@@H](O)CCC(C)(C)[C@@H]1COC=O 306354809 572601916 /nfs/dbraw/zinc/60/19/16/572601916.db2.gz JAQPBWOQNOLUQL-ZJUUUORDSA-N 0 0 198.262 1.513 10 30 ADEERN C#C[C@@H](O)[C@H]1CC[C@H](C)C1 306358334 572601938 /nfs/dbraw/zinc/60/19/38/572601938.db2.gz ZVJFBCBJUPPOHR-XHNCKOQMSA-N 0 0 138.210 1.417 10 30 ADEERN CC=C=CC(=O)C[C@@H](O)C(C)(C)C 307525199 572601950 /nfs/dbraw/zinc/60/19/50/572601950.db2.gz DLYKCCBWCBEDJX-SNVBAGLBSA-N 0 0 182.263 1.766 10 30 ADEERN CC[C@H]1C[C@@](C#N)(NC2CC2)CCO1 69892937 572601965 /nfs/dbraw/zinc/60/19/65/572601965.db2.gz DSTWMBFGCRNJGZ-QWRGUYRKSA-N 0 0 194.278 1.590 10 30 ADEERN C#CCCC(=O)OCCC1CC1 308071275 572601983 /nfs/dbraw/zinc/60/19/83/572601983.db2.gz BXIIQGCIPLTFCH-UHFFFAOYSA-N 0 0 166.220 1.743 10 30 ADEERN C=C[C@@H](CO)Nc1ncc(Cl)cn1 306339095 572601987 /nfs/dbraw/zinc/60/19/87/572601987.db2.gz VKRWPWUVOCLETL-ZETCQYMHSA-N 0 0 199.641 1.089 10 30 ADEERN C#CCN1CCCC[C@@H]1C(F)F 306360870 572601993 /nfs/dbraw/zinc/60/19/93/572601993.db2.gz NOPQNRUCHPKCPI-MRVPVSSYSA-N 0 0 173.206 1.739 10 30 ADEERN C#CCCC(=O)CC1(OC)CCC1 234575135 572602002 /nfs/dbraw/zinc/60/20/02/572602002.db2.gz CHNBXRNTUFZWJC-UHFFFAOYSA-N 0 0 180.247 1.928 10 30 ADEERN C#C[C@H](C)OC(=O)[C@]1(C)CCCS1 307564686 572602016 /nfs/dbraw/zinc/60/20/16/572602016.db2.gz BQCHCOZRSKYLBH-WPRPVWTQSA-N 0 0 198.287 1.837 10 30 ADEERN C#CCSCc1cc(C)ncn1 306302540 572602029 /nfs/dbraw/zinc/60/20/29/572602029.db2.gz BZXSLYFRJPEFQU-UHFFFAOYSA-N 0 0 178.260 1.651 10 30 ADEERN C=C1CC[C@H](O)[C@H]2C[C@@]12C 307572014 572602052 /nfs/dbraw/zinc/60/20/52/572602052.db2.gz DFXHDCKGTZBKFV-VGMNWLOBSA-N 0 0 138.210 1.724 10 30 ADEERN C#CCNc1nccc(C(C)(C)C)n1 307583434 572602109 /nfs/dbraw/zinc/60/21/09/572602109.db2.gz YMUXRKHHGCWXBK-UHFFFAOYSA-N 0 0 189.262 1.819 10 30 ADEERN C=C[C@@H]1O[C@H](C)[C@H](C)C1=O 306392131 572602139 /nfs/dbraw/zinc/60/21/39/572602139.db2.gz FKPAVZUULJFJCD-XVMARJQXSA-N 0 0 140.182 1.165 10 30 ADEERN C=CCNC(=O)c1ccc(NC)s1 306392134 572602150 /nfs/dbraw/zinc/60/21/50/572602150.db2.gz FKYBFEZQGFQWHD-UHFFFAOYSA-N 0 0 196.275 1.706 10 30 ADEERN C=CCN[C@@]1(C#N)CCOC(C)(C)C1 69893627 572602152 /nfs/dbraw/zinc/60/21/52/572602152.db2.gz KRWVQOSUWNXTFT-NSHDSACASA-N 0 0 194.278 1.613 10 30 ADEERN C=C[C@@H](O)[C@@H]1Cc2ccccc2C1=O 306343838 572602156 /nfs/dbraw/zinc/60/21/56/572602156.db2.gz LVPMBYYFRUUUAK-WDEREUQCSA-N 0 0 188.226 1.589 10 30 ADEERN C=C[C@H](C)CC#CCO 196512882 572602173 /nfs/dbraw/zinc/60/21/73/572602173.db2.gz XDIKAHMMORVPIF-QMMMGPOBSA-N 0 0 124.183 1.194 10 30 ADEERN CC[C@@](C)(O)C#Cc1cncc(F)c1 306332268 572602182 /nfs/dbraw/zinc/60/21/82/572602182.db2.gz QKBBQFNMPCHQRK-LLVKDONJSA-N 0 0 193.221 1.733 10 30 ADEERN N#C[C@@H](N)Cc1ccnc(Cl)c1 140732259 572602196 /nfs/dbraw/zinc/60/21/96/572602196.db2.gz NIOWTUWTLSTWTK-ZETCQYMHSA-N 0 0 181.626 1.128 10 30 ADEERN CC1=CCC[C@@](C)(CO)C1=O 196655934 572602221 /nfs/dbraw/zinc/60/22/21/572602221.db2.gz COJZBWUYVIJSEP-VIFPVBQESA-N 0 0 154.209 1.294 10 30 ADEERN C=C[C@H]1[C@@H]2CCC(=O)[C@]2(C)CC[C@H]1O 306355857 572602238 /nfs/dbraw/zinc/60/22/38/572602238.db2.gz SGBBROFZBMMXIN-UXCLJVHYSA-N 0 0 194.274 1.929 10 30 ADEERN CC[C@H]1C[C@@](C#N)(NC(C)C)CCO1 69892889 572602241 /nfs/dbraw/zinc/60/22/41/572602241.db2.gz CSURGUQKPZXRHC-QWRGUYRKSA-N 0 0 196.294 1.836 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H]1CC=CCC1 306365656 572602255 /nfs/dbraw/zinc/60/22/55/572602255.db2.gz FBAJLBJKSVIICM-ZJUUUORDSA-N 0 0 178.231 1.908 10 30 ADEERN C=C[C@]1(C)[C@H](O)[C@H]2CC=C[C@H]21 306321331 572602275 /nfs/dbraw/zinc/60/22/75/572602275.db2.gz ILYJSVSMGVCFJN-JLIMGVALSA-N 0 0 150.221 1.746 10 30 ADEERN C#C[C@@H](C)OC(=O)c1scnc1C 306360873 572602285 /nfs/dbraw/zinc/60/22/85/572602285.db2.gz NOPSPBMTOYABDU-ZCFIWIBFSA-N 0 0 195.243 1.630 10 30 ADEERN C#C[C@@H](C)NC(=S)NCC1CCC1 307546771 572602315 /nfs/dbraw/zinc/60/23/15/572602315.db2.gz ADBDGDCLXJSLLS-MRVPVSSYSA-N 0 0 196.319 1.272 10 30 ADEERN C=C[C@@H]1C[C@H](O)[C@@H]2CC(=O)C[C@H]12 307595798 572602351 /nfs/dbraw/zinc/60/23/51/572602351.db2.gz KWZBKPDHCHIKGZ-QQRDMOCMSA-N 0 0 166.220 1.149 10 30 ADEERN CC#CC(=O)NC[C@@H]1C[C@H]1C1CC1 306338358 572602388 /nfs/dbraw/zinc/60/23/88/572602388.db2.gz UXEBGECQJUSQDK-UWVGGRQHSA-N 0 0 177.247 1.172 10 30 ADEERN Cc1cc(C#N)c2c(c1)OCCC2=O 714104339 572602414 /nfs/dbraw/zinc/60/24/14/572602414.db2.gz LCOXNQQSXPMQLB-UHFFFAOYSA-N 0 0 187.198 1.832 10 30 ADEERN N#Cc1c2cccccc-2nc1N 140822282 572606783 /nfs/dbraw/zinc/60/67/83/572606783.db2.gz DQCISQCTHJFVAZ-UHFFFAOYSA-N 0 0 169.187 1.640 10 30 ADEERN C#CC[C@@H](CC)Nc1nnc(C)o1 306383994 572602476 /nfs/dbraw/zinc/60/24/76/572602476.db2.gz CSUNARCKAVUORA-MRVPVSSYSA-N 0 0 179.223 1.592 10 30 ADEERN CC[C@H]1C[C@](C#N)(NC(C)C)CCO1 69892892 572602542 /nfs/dbraw/zinc/60/25/42/572602542.db2.gz CSURGUQKPZXRHC-WDEREUQCSA-N 0 0 196.294 1.836 10 30 ADEERN C=C(C)[C@@H]1CC[C@@H](C)C[C@]1(O)CO 306381546 572602545 /nfs/dbraw/zinc/60/25/45/572602545.db2.gz OYERVHLDSPWVFZ-VWYCJHECSA-N 0 0 184.279 1.722 10 30 ADEERN CCN[C@@]1(C#N)CCO[C@](C)(CC)C1 69892797 572602546 /nfs/dbraw/zinc/60/25/46/572602546.db2.gz DRMYBDDKWYXPNH-MNOVXSKESA-N 0 0 196.294 1.837 10 30 ADEERN C#CCON[C@@H]1CC(C)(C)OC1(C)C 306332725 572602557 /nfs/dbraw/zinc/60/25/57/572602557.db2.gz RXVKEGBKIGGRDW-SECBINFHSA-N 0 0 197.278 1.487 10 30 ADEERN C=CCCCCCONC(N)=O 308071991 572602566 /nfs/dbraw/zinc/60/25/66/572602566.db2.gz CAXBGLDZNKACPJ-UHFFFAOYSA-N 0 0 172.228 1.333 10 30 ADEERN C#CCN(C)C(=O)Nc1ccco1 306398499 572602567 /nfs/dbraw/zinc/60/25/67/572602567.db2.gz LGUVDOVQEHZLII-UHFFFAOYSA-N 0 0 178.191 1.377 10 30 ADEERN O=Cc1cc(F)ccc1OC[C@@H]1CO1 115101924 572602575 /nfs/dbraw/zinc/60/25/75/572602575.db2.gz PVJAWRXIOCBMCG-VIFPVBQESA-N 0 0 196.177 1.416 10 30 ADEERN C#CCONc1ccccc1[N+](=O)[O-] 306394149 572602588 /nfs/dbraw/zinc/60/25/88/572602588.db2.gz MHQCWLCRNRSANS-UHFFFAOYSA-N 0 0 192.174 1.572 10 30 ADEERN C=C1C[C@@H]2C[C@@H]3CO[C@H](O)[C@]3(C)[C@H]2C1 307542281 572602656 /nfs/dbraw/zinc/60/26/56/572602656.db2.gz SZBCHCAGPQBLNN-GCHJQGSQSA-N 0 0 194.274 1.944 10 30 ADEERN CCN[C@]1(C#N)CCO[C@@H](CC)C1 69892794 572602687 /nfs/dbraw/zinc/60/26/87/572602687.db2.gz ZVUNNJTVLZXPHE-VHSXEESVSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@H]1C[C@@](C#N)(NC2CC2)CCO1 69892936 572602780 /nfs/dbraw/zinc/60/27/80/572602780.db2.gz DSTWMBFGCRNJGZ-MNOVXSKESA-N 0 0 194.278 1.590 10 30 ADEERN CCN[C@@]1(C#N)CCO[C@@](C)(CC)C1 69892799 572602795 /nfs/dbraw/zinc/60/27/95/572602795.db2.gz DRMYBDDKWYXPNH-QWRGUYRKSA-N 0 0 196.294 1.837 10 30 ADEERN C#CCN(CC)c1ccc(N)c(N)c1 307597767 572602801 /nfs/dbraw/zinc/60/28/01/572602801.db2.gz NZSXHGLNEQVAQW-UHFFFAOYSA-N 0 0 189.262 1.311 10 30 ADEERN COCc1nc(C)c([C@H](C)C#N)o1 74303928 572602839 /nfs/dbraw/zinc/60/28/39/572602839.db2.gz TZIFPBOABWGSJO-ZCFIWIBFSA-N 0 0 180.207 1.757 10 30 ADEERN C#C[C@@H](CC)OC(=O)CC 306346304 572603042 /nfs/dbraw/zinc/60/30/42/572603042.db2.gz FNKQMPHNJNYIMO-ZETCQYMHSA-N 0 0 140.182 1.351 10 30 ADEERN CC#CCOC(=O)[C@H]1C=CCCC1 306302919 572603071 /nfs/dbraw/zinc/60/30/71/572603071.db2.gz AQVPTNQMZZSMEL-JTQLQIEISA-N 0 0 178.231 1.909 10 30 ADEERN C=CCCC[C@@H]1COC[C@@H]1O 115169098 572603074 /nfs/dbraw/zinc/60/30/74/572603074.db2.gz ABZCXRWPERHSHQ-BDAKNGLRSA-N 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/nfs/dbraw/zinc/61/32/89/572613289.db2.gz VMMOHQTYUMLHPE-UHFFFAOYSA-N 0 0 178.216 1.058 10 30 ADEERN C=C(CN1C[C@@H](C)OC[C@H]1C)OC 306309338 572613356 /nfs/dbraw/zinc/61/33/56/572613356.db2.gz IJXAWVIKWODWEB-PSASIEDQSA-N 0 0 185.267 1.256 10 30 ADEERN C#C/C=C/C[C@@H]1OCCC[C@@H]1O 306362514 572613384 /nfs/dbraw/zinc/61/33/84/572613384.db2.gz TUTPYNPVBBRDNA-OHINUGQQSA-N 0 0 166.220 1.106 10 30 ADEERN C#C[C@@H](C)OC(=O)/C(C)=C\C 307514105 572613403 /nfs/dbraw/zinc/61/34/03/572613403.db2.gz GEZGELZTXTZENI-GRKOMRHMSA-N 0 0 152.193 1.518 10 30 ADEERN CC#C[C@@]1(O)CCO[C@H](CCC)C1 306390941 572613410 /nfs/dbraw/zinc/61/34/10/572613410.db2.gz ZKCVSACNCUDCBX-GHMZBOCLSA-N 0 0 182.263 1.720 10 30 ADEERN C#CCSc1nccn1C1CC1 306342896 572613422 /nfs/dbraw/zinc/61/34/22/572613422.db2.gz BGYIHXQPDUYMJO-UHFFFAOYSA-N 0 0 178.260 1.943 10 30 ADEERN CC[C@@H](C)/N=C1\SCC(=O)N1C 72232883 572613440 /nfs/dbraw/zinc/61/34/40/572613440.db2.gz XCGKVHFZCLNWEB-XYXMDCGTSA-N 0 0 186.280 1.346 10 30 ADEERN 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184.264 1.054 10 30 ADEERN Cc1[nH]c2ccccc2c1C(=O)NO 606261776 572615248 /nfs/dbraw/zinc/61/52/48/572615248.db2.gz AWOSWHAKDBLCBK-UHFFFAOYSA-N 0 0 190.202 1.595 10 30 ADEERN Cn1cc(C(=O)NO)c2ccccc21 606261858 572617491 /nfs/dbraw/zinc/61/74/91/572617491.db2.gz FRMFCGRQYCCEFD-UHFFFAOYSA-N 0 0 190.202 1.297 10 30 ADEERN COc1c(C#N)ccc2c1CCC2=O 714110575 572615360 /nfs/dbraw/zinc/61/53/60/572615360.db2.gz VNKABYNNJHVOGK-UHFFFAOYSA-N 0 0 187.198 1.696 10 30 ADEERN C=CCON[C@@H]1CNCc2cocc21 140850475 572615388 /nfs/dbraw/zinc/61/53/88/572615388.db2.gz VMBUNHVFJOQBRJ-SNVBAGLBSA-N 0 0 194.234 1.131 10 30 ADEERN OCCCC#Cc1cscn1 306320116 572615405 /nfs/dbraw/zinc/61/54/05/572615405.db2.gz JQKCFGWZAORNAN-UHFFFAOYSA-N 0 0 167.233 1.267 10 30 ADEERN CC(C)OC(=O)[C@H]1[C@H](C=O)C1(C)C 115343868 572615469 /nfs/dbraw/zinc/61/54/69/572615469.db2.gz DAXNHRYAZCESNW-JGVFFNPUSA-N 0 0 184.235 1.409 10 30 ADEERN C#CCON=c1cc[nH]cc1C 306368351 572615449 /nfs/dbraw/zinc/61/54/49/572615449.db2.gz 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/nfs/dbraw/zinc/61/63/33/572616333.db2.gz ONAYYBRFFDVREI-GFCCVEGCSA-N 0 0 190.242 1.890 10 30 ADEERN N#C[C@@]1(N)CCc2cccc(F)c2C1 140895729 572616476 /nfs/dbraw/zinc/61/64/76/572616476.db2.gz ZJOFRZLABYIGGN-LLVKDONJSA-N 0 0 190.221 1.535 10 30 ADEERN C[C@@H](C#N)CN(C)c1nncs1 69965423 572616517 /nfs/dbraw/zinc/61/65/17/572616517.db2.gz SNESFZCSDICZIH-LURJTMIESA-N 0 0 182.252 1.134 10 30 ADEERN C=C[C@H]1CC[C@H](C(=O)OC(C)(C)C)N1 115343707 572616538 /nfs/dbraw/zinc/61/65/38/572616538.db2.gz ZVKIAQSXZRBUHF-DTWKUNHWSA-N 0 0 197.278 1.635 10 30 ADEERN C=C[C@H](C)[C@H](OC)[C@@H](C)O 307525153 572616567 /nfs/dbraw/zinc/61/65/67/572616567.db2.gz DKAYGUCXIBSTQA-RNJXMRFFSA-N 0 0 144.214 1.204 10 30 ADEERN COCc1ccc(F)cc1C#N 140882405 572616592 /nfs/dbraw/zinc/61/65/92/572616592.db2.gz HRUOWLWQYNMHAN-UHFFFAOYSA-N 0 0 165.167 1.844 10 30 ADEERN C#C[C@H](OC(=O)C(F)F)C1CC1 308075845 572616623 /nfs/dbraw/zinc/61/66/23/572616623.db2.gz CVGFJOPOZDWVGI-LURJTMIESA-N 0 0 174.146 1.207 10 30 ADEERN C=C1[C@H]2C[C@@H](O)[C@@]13CCCC[C@@]23CO 306333684 572616722 /nfs/dbraw/zinc/61/67/22/572616722.db2.gz RIIFSCGUHCGHSU-DDHJBXDOSA-N 0 0 194.274 1.476 10 30 ADEERN C#Cc1nnc(-c2ccncc2)s1 306300581 572616730 /nfs/dbraw/zinc/61/67/30/572616730.db2.gz ZAIRHJCLKQJWEO-UHFFFAOYSA-N 0 0 187.227 1.581 10 30 ADEERN C#C[C@@](C)(CC)Oc1ccc(N)nn1 306338920 572617563 /nfs/dbraw/zinc/61/75/63/572617563.db2.gz JAYSGGBDZMHNCH-JTQLQIEISA-N 0 0 191.234 1.240 10 30 ADEERN C=C[C@]1(C)CC[C@H](O)[C@@](C)(O)C1 307522510 572616760 /nfs/dbraw/zinc/61/67/60/572616760.db2.gz HUXKDYXYEHGPAP-AEJSXWLSSA-N 0 0 170.252 1.475 10 30 ADEERN C=C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1 115343429 572616784 /nfs/dbraw/zinc/61/67/84/572616784.db2.gz ZVKIAQSXZRBUHF-IUCAKERBSA-N 0 0 197.278 1.635 10 30 ADEERN C#CCOC(=O)c1ncccc1Cl 306324849 572616792 /nfs/dbraw/zinc/61/67/92/572616792.db2.gz GKOIMBWKCVNFFP-UHFFFAOYSA-N 0 0 195.605 1.525 10 30 ADEERN C=CCCCNC(=O)C(C)(C)F 308075844 572616819 /nfs/dbraw/zinc/61/68/19/572616819.db2.gz DGMDOMJLRNVBAV-UHFFFAOYSA-N 0 0 173.231 1.817 10 30 ADEERN C#CCCC(=O)NOC/C=C/Cl 308075818 572616832 /nfs/dbraw/zinc/61/68/32/572616832.db2.gz CUIWEHKYPNRGPW-GQCTYLIASA-N 0 0 187.626 1.200 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)C(=O)OC 238359588 572616901 /nfs/dbraw/zinc/61/69/01/572616901.db2.gz QTMCQRIUWDVQGO-NKWVEPMBSA-N 0 0 170.208 1.187 10 30 ADEERN C#C[C@@H](OC(=O)C(F)F)C1CC1 308075847 572616906 /nfs/dbraw/zinc/61/69/06/572616906.db2.gz CVGFJOPOZDWVGI-ZCFIWIBFSA-N 0 0 174.146 1.207 10 30 ADEERN C#C/C=C/C[C@@H]1OCCC[C@H]1O 306362515 572616937 /nfs/dbraw/zinc/61/69/37/572616937.db2.gz TUTPYNPVBBRDNA-OKWQPMOJSA-N 0 0 166.220 1.106 10 30 ADEERN C=C[C@@H](O)c1cccc(OCOC)c1 238360262 572616996 /nfs/dbraw/zinc/61/69/96/572616996.db2.gz PCKNZXZUTDJPQU-LLVKDONJSA-N 0 0 194.230 1.889 10 30 ADEERN CCCc1nccn1[C@H](C)C#N 69964048 572616997 /nfs/dbraw/zinc/61/69/97/572616997.db2.gz WDGQRAAQOIDARP-MRVPVSSYSA-N 0 0 163.224 1.920 10 30 ADEERN C=C[C@@H]1[C@@H](C=O)C1(C)C 78963516 572617003 /nfs/dbraw/zinc/61/70/03/572617003.db2.gz UBPWYOAKMASUSN-RNFRBKRXSA-N 0 0 124.183 1.644 10 30 ADEERN CC(C)COC(=O)[C@@H]1[C@H](C=O)C1(C)C 115342565 572617011 /nfs/dbraw/zinc/61/70/11/572617011.db2.gz OLOYPBCNQMDPEV-IUCAKERBSA-N 0 0 198.262 1.657 10 30 ADEERN COC(C)(C)c1noc(CCC#N)n1 234576566 572617019 /nfs/dbraw/zinc/61/70/19/572617019.db2.gz SHJZQFSCAHKWEG-UHFFFAOYSA-N 0 0 195.222 1.407 10 30 ADEERN CC#CC(=O)N1C[C@H](C)[C@@H](C)C1 306371335 572617036 /nfs/dbraw/zinc/61/70/36/572617036.db2.gz HAGLQJWPLYIPKO-IUCAKERBSA-N 0 0 165.236 1.124 10 30 ADEERN C=C(C[N@H+]1C[C@@H](C)CC1(C)C)C(=O)[O-] 307506119 572617044 /nfs/dbraw/zinc/61/70/44/572617044.db2.gz LMEICKUWEOLFCE-QMMMGPOBSA-N 0 0 197.278 1.748 10 30 ADEERN C=C[C@@H](C)C1(C(=O)[O-])CC[NH2+]CC1 306302143 572617581 /nfs/dbraw/zinc/61/75/81/572617581.db2.gz YMCANPWXKMYVLM-MRVPVSSYSA-N 0 0 183.251 1.263 10 30 ADEERN ON=CCc1ccc(O)cc1 255269835 572617085 /nfs/dbraw/zinc/61/70/85/572617085.db2.gz TVXJJNJGTDWFLD-UHFFFAOYSA-N 0 0 151.165 1.395 10 30 in-vitro ADEERN COCOc1ccc([C@@H](C)C=O)cc1 238359549 572617584 /nfs/dbraw/zinc/61/75/84/572617584.db2.gz YHWPSLPZNHVPKC-VIFPVBQESA-N 0 0 194.230 1.972 10 30 ADEERN C=C1[C@@H]2[C@H]1[C@H](O)OC21CCCCC1 306364080 572617099 /nfs/dbraw/zinc/61/70/99/572617099.db2.gz FZEGCQCEJZOHIT-IVZWLZJFSA-N 0 0 180.247 1.840 10 30 ADEERN C=C(C)/C(=C/Cl)C(=O)OC 307583938 572617101 /nfs/dbraw/zinc/61/71/01/572617101.db2.gz GKUSFCWROUZWBX-XQRVVYSFSA-N 0 0 160.600 1.858 10 30 ADEERN CC(C)C#C[C@@H]1[C@@H]2CCC(=O)[C@@H]21 306326928 572617104 /nfs/dbraw/zinc/61/71/04/572617104.db2.gz MHEUWHKUZAJNTA-WCABBAIRSA-N 0 0 162.232 1.871 10 30 ADEERN CCC[C@H](F)CC=O 115359045 572617125 /nfs/dbraw/zinc/61/71/25/572617125.db2.gz UWOXVQOEWFLIHD-LURJTMIESA-N 0 0 118.151 1.714 10 30 ADEERN C[C@@H]1CC[C@@](C)(C(=O)NO)C1(C)C 606258096 572617198 /nfs/dbraw/zinc/61/71/98/572617198.db2.gz WARDBBHLWZUXFD-XCBNKYQSSA-N 0 0 185.267 1.954 10 30 ADEERN C=C(CO)C[C@H]1CCCC[C@H]1O 306390271 572617253 /nfs/dbraw/zinc/61/72/53/572617253.db2.gz XZRVDHCLKXERIU-NXEZZACHSA-N 0 0 170.252 1.476 10 30 ADEERN C#CCNC(=O)C[C@H]1C=CCCC1 306343479 572617283 /nfs/dbraw/zinc/61/72/83/572617283.db2.gz CWGMBBAIEBRIQY-JTQLQIEISA-N 0 0 177.247 1.482 10 30 ADEERN CC(C)COC(=O)[C@H]1[C@H](C=O)C1(C)C 115342567 572617296 /nfs/dbraw/zinc/61/72/96/572617296.db2.gz OLOYPBCNQMDPEV-DTWKUNHWSA-N 0 0 198.262 1.657 10 30 ADEERN NN[C@H](C#Cc1ccccc1)C1CC1 306377277 572617312 /nfs/dbraw/zinc/61/73/12/572617312.db2.gz NXJSYVTXKRSSNE-GFCCVEGCSA-N 0 0 186.258 1.280 10 30 ADEERN C=CCOC(=O)c1cc(N)ccc1O 115386071 572617318 /nfs/dbraw/zinc/61/73/18/572617318.db2.gz GWERSMFOXAPMBA-UHFFFAOYSA-N 0 0 193.202 1.317 10 30 ADEERN C[C@@H](CC#N)N(C)c1nncs1 69965433 572617320 /nfs/dbraw/zinc/61/73/20/572617320.db2.gz ONQZQOGLJGTLKS-LURJTMIESA-N 0 0 182.252 1.276 10 30 ADEERN C(=NOCC1CC1)c1ncc[nH]1 308076283 572617325 /nfs/dbraw/zinc/61/73/25/572617325.db2.gz FNQJIXVDPGNFRB-UHFFFAOYSA-N 0 0 165.196 1.170 10 30 ADEERN C=C[C@@H](O)C(=O)OCCCCC 308075716 572617330 /nfs/dbraw/zinc/61/73/30/572617330.db2.gz FIHWXAJNXIXXMH-MRVPVSSYSA-N 0 0 172.224 1.267 10 30 ADEERN COC(=O)[C@@H]1[C@@H](CC=O)C1(C)C 238359689 572617599 /nfs/dbraw/zinc/61/75/99/572617599.db2.gz SMOUCUJNDUOVGJ-RQJHMYQMSA-N 0 0 170.208 1.021 10 30 ADEERN COCOc1ccc([C@@H]2CO2)cc1 238361266 572617407 /nfs/dbraw/zinc/61/74/07/572617407.db2.gz AKPDECBIOIFVSD-JTQLQIEISA-N 0 0 180.203 1.741 10 30 ADEERN CC#CC1(O)CC(C)C1 307594336 572617434 /nfs/dbraw/zinc/61/74/34/572617434.db2.gz KBNGJUMFZOOSLN-UHFFFAOYSA-N 0 0 124.183 1.171 10 30 ADEERN CCCc1nccn1[C@@H](C)C#N 69964046 572617457 /nfs/dbraw/zinc/61/74/57/572617457.db2.gz WDGQRAAQOIDARP-QMMMGPOBSA-N 0 0 163.224 1.920 10 30 ADEERN C=C[C@H](O)C(=O)OCCCCC 308075718 572617607 /nfs/dbraw/zinc/61/76/07/572617607.db2.gz FIHWXAJNXIXXMH-QMMMGPOBSA-N 0 0 172.224 1.267 10 30 ADEERN C=C(CC)CNc1ncc[nH]c1=O 306383299 572617625 /nfs/dbraw/zinc/61/76/25/572617625.db2.gz VFVQFGXZJPSNAW-UHFFFAOYSA-N 0 0 179.223 1.560 10 30 ADEERN CCCc1nccn1CC=O 69964273 572617665 /nfs/dbraw/zinc/61/76/65/572617665.db2.gz OKSLPRJFSZFKFF-UHFFFAOYSA-N 0 0 152.197 1.035 10 30 ADEERN C#C[C@@H](C)Nc1nc(C)nc(C)c1F 307559809 572617745 /nfs/dbraw/zinc/61/77/45/572617745.db2.gz XDJPWLHFRBQYHK-ZCFIWIBFSA-N 0 0 193.225 1.666 10 30 ADEERN C=C[C@@H]1[C@@H](CO)[C@@H]1C(=C)C 306331432 572617764 /nfs/dbraw/zinc/61/77/64/572617764.db2.gz CBCMHXAJCIKVBC-IWSPIJDZSA-N 0 0 138.210 1.603 10 30 ADEERN C=C1CC[C@]2(C)C=C[C@H](O)[C@@H]12 306388150 572617774 /nfs/dbraw/zinc/61/77/74/572617774.db2.gz UXTITNIBUGFRQL-IVZWLZJFSA-N 0 0 150.221 1.890 10 30 ADEERN C=C(C)[C@H](O)[C@H]1C[C@H]1CC 307503674 572617826 /nfs/dbraw/zinc/61/78/26/572617826.db2.gz XGMZVFLTTALIJL-VGMNWLOBSA-N 0 0 140.226 1.970 10 30 ADEERN C=C(C)[C@]1(O)COc2ccccc2C1 306383408 572617839 /nfs/dbraw/zinc/61/78/39/572617839.db2.gz YKQYRIVFGOFICZ-GFCCVEGCSA-N 0 0 190.242 1.929 10 30 ADEERN CC(C)COC(=O)[C@H]1[C@@H](C=O)C1(C)C 115342563 572617872 /nfs/dbraw/zinc/61/78/72/572617872.db2.gz OLOYPBCNQMDPEV-RKDXNWHRSA-N 0 0 198.262 1.657 10 30 ADEERN CC#CCCOC(=O)/C=C/SC 308075667 572617888 /nfs/dbraw/zinc/61/78/88/572617888.db2.gz CRHCGKMWSIKRLK-SOFGYWHQSA-N 0 0 184.260 1.820 10 30 ADEERN C#CCCC(=O)NOC/C=C\Cl 308075820 572617938 /nfs/dbraw/zinc/61/79/38/572617938.db2.gz CUIWEHKYPNRGPW-XQRVVYSFSA-N 0 0 187.626 1.200 10 30 ADEERN N#Cc1cc2c(cc1N)C(=O)CCC2 714112309 572617943 /nfs/dbraw/zinc/61/79/43/572617943.db2.gz UURLGCTYTNXSLY-UHFFFAOYSA-N 0 0 186.214 1.659 10 30 ADEERN COCc1ccc(C)c(C#CCO)c1 306320329 572617971 /nfs/dbraw/zinc/61/79/71/572617971.db2.gz KJJIVYWSXVHQCD-UHFFFAOYSA-N 0 0 190.242 1.485 10 30 ADEERN C=CC[C@@H]1CC[C@@]2(C)O[C@H]2C1=O 306374413 572618004 /nfs/dbraw/zinc/61/80/04/572618004.db2.gz RDQBNXRPMYIOMG-FKTZTGRPSA-N 0 0 166.220 1.699 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)[C@H]1CC1(C)C 306336520 572618077 /nfs/dbraw/zinc/61/80/77/572618077.db2.gz GQLFCYDXMZWYOW-RKDXNWHRSA-N 0 0 179.263 1.513 10 30 ADEERN C=C[C@@H](CO)Nc1ncccc1Cl 306368400 572618097 /nfs/dbraw/zinc/61/80/97/572618097.db2.gz KNXINLPZSMAZKB-ZETCQYMHSA-N 0 0 198.653 1.694 10 30 ADEERN C=C[C@H](C)[C@@](C)(O)C(C)=O 196858182 572618106 /nfs/dbraw/zinc/61/81/06/572618106.db2.gz GFCIXBHXDNCHNZ-POYBYMJQSA-N 0 0 142.198 1.149 10 30 ADEERN C[C@H](CC#N)N(C)c1nncs1 69965436 572618110 /nfs/dbraw/zinc/61/81/10/572618110.db2.gz ONQZQOGLJGTLKS-ZCFIWIBFSA-N 0 0 182.252 1.276 10 30 ADEERN C=C[C@@H](C)[C@@H](O)C1(CC)OCCO1 306381476 572618124 /nfs/dbraw/zinc/61/81/24/572618124.db2.gz OVDIRTGNVFZAOY-RKDXNWHRSA-N 0 0 186.251 1.323 10 30 ADEERN COCOc1ccc([C@H](C)C=O)cc1 238359642 572618136 /nfs/dbraw/zinc/61/81/36/572618136.db2.gz YHWPSLPZNHVPKC-SECBINFHSA-N 0 0 194.230 1.972 10 30 ADEERN C=C[C@@H]1C[C@H](CO)[C@@H]2C=CC[C@@]12O 306391161 572618264 /nfs/dbraw/zinc/61/82/64/572618264.db2.gz ZYYPAPQNGANPIL-CHWFTXMASA-N 0 0 180.247 1.108 10 30 ADEERN CC#CCNc1cnn(C)c1C1CC1 306312807 572618144 /nfs/dbraw/zinc/61/81/44/572618144.db2.gz NZMYXKGTVGOHPK-UHFFFAOYSA-N 0 0 189.262 1.733 10 30 ADEERN CCn1nccc1C#C[C@@](C)(O)CC 306302994 572618152 /nfs/dbraw/zinc/61/81/52/572618152.db2.gz NRNUWGNGHXXVND-NSHDSACASA-N 0 0 192.262 1.416 10 30 ADEERN CC#CCCOC(=O)/C=C\SC 308075672 572618187 /nfs/dbraw/zinc/61/81/87/572618187.db2.gz CRHCGKMWSIKRLK-VURMDHGXSA-N 0 0 184.260 1.820 10 30 ADEERN C#C[C@@H](O)c1ccccc1OCOC 238360446 572619066 /nfs/dbraw/zinc/61/90/66/572619066.db2.gz CVGHAFNXCPJCBI-SNVBAGLBSA-N 0 0 192.214 1.336 10 30 ADEERN C#CCNc1cccc2c1cnn2C 306392953 572619048 /nfs/dbraw/zinc/61/90/48/572619048.db2.gz FUEQFDHEUUUQID-UHFFFAOYSA-N 0 0 185.230 1.618 10 30 ADEERN C=C1C[C@@H]1[C@@H](O)[C@@H]1CCCCC1=O 306376407 572618235 /nfs/dbraw/zinc/61/82/35/572618235.db2.gz MNIYNQFHBNLJNM-YWVKMMECSA-N 0 0 180.247 1.683 10 30 ADEERN C#C[C@H](C)OC(=O)[C@]1(C)CCCO1 306377378 572618243 /nfs/dbraw/zinc/61/82/43/572618243.db2.gz MXEPSZWDFQTMPK-WPRPVWTQSA-N 0 0 182.219 1.120 10 30 ADEERN C#CCOC(=O)c1occ(C)c1C 306322685 572618250 /nfs/dbraw/zinc/61/82/50/572618250.db2.gz CICRGPIGLLCLJS-UHFFFAOYSA-N 0 0 178.187 1.686 10 30 ADEERN C=C1CCC[C@H](C)[C@H](O)[C@H]1CO 306361672 572618323 /nfs/dbraw/zinc/61/83/23/572618323.db2.gz QBPLLXKMZRKETM-GUBZILKMSA-N 0 0 170.252 1.332 10 30 ADEERN C#Cc1cccc2c1CCC(=O)C2 714112342 572618349 /nfs/dbraw/zinc/61/83/49/572618349.db2.gz WCEQMAORJQKCKZ-UHFFFAOYSA-N 0 0 170.211 1.726 10 30 ADEERN C#CCn1ccc(-c2nccs2)n1 306303257 572618352 /nfs/dbraw/zinc/61/83/52/572618352.db2.gz HKXGTMAKUVDVOT-UHFFFAOYSA-N 0 0 189.243 1.640 10 30 ADEERN Cc1c(C#N)ccc2c1OCC2=O 714112380 572618364 /nfs/dbraw/zinc/61/83/64/572618364.db2.gz YMUQOXDIGRQZHQ-UHFFFAOYSA-N 0 0 173.171 1.442 10 30 ADEERN C#C[C@H](O)c1ccccc1OCOC 238360424 572619053 /nfs/dbraw/zinc/61/90/53/572619053.db2.gz CVGHAFNXCPJCBI-JTQLQIEISA-N 0 0 192.214 1.336 10 30 ADEERN C=CCO[C@H]1[C@H]2CCCO[C@H]2C[C@H]1O 306363485 572618384 /nfs/dbraw/zinc/61/83/84/572618384.db2.gz YEDGZWMVNFHZGB-VLEAKVRGSA-N 0 0 198.262 1.117 10 30 ADEERN C#CCONC(=O)[C@H]1CCC[C@H]1C 306365330 572618387 /nfs/dbraw/zinc/61/83/87/572618387.db2.gz GSTDSIUMVCQGDN-BDAKNGLRSA-N 0 0 181.235 1.104 10 30 ADEERN C#C[C@@H](NN)[C@H]1CC[C@H](CC)CC1 306359682 572618395 /nfs/dbraw/zinc/61/83/95/572618395.db2.gz DPYCPWRHRVJBHN-GMTAPVOTSA-N 0 0 180.295 1.668 10 30 ADEERN C[C@@H]1CC[C@](C)(C(=O)NO)C1(C)C 606258094 572618410 /nfs/dbraw/zinc/61/84/10/572618410.db2.gz WARDBBHLWZUXFD-GMSGAONNSA-N 0 0 185.267 1.954 10 30 ADEERN C=CCCCNOCCC 306310984 572618418 /nfs/dbraw/zinc/61/84/18/572618418.db2.gz RAPITGVHDBATEO-UHFFFAOYSA-N 0 0 143.230 1.884 10 30 ADEERN C[C@H](C#N)CN(C)c1nncs1 69965418 572618424 /nfs/dbraw/zinc/61/84/24/572618424.db2.gz SNESFZCSDICZIH-ZCFIWIBFSA-N 0 0 182.252 1.134 10 30 ADEERN C=C1C[C@@H]1[C@H](O)[C@@H]1CCCC[C@@H]1O 306373836 572618425 /nfs/dbraw/zinc/61/84/25/572618425.db2.gz QDOUXJLEYYFMCW-VPOLOUISSA-N 0 0 182.263 1.475 10 30 ADEERN CC(C)(C(=O)NO)C(F)(F)F 606251560 572618428 /nfs/dbraw/zinc/61/84/28/572618428.db2.gz RBQXAZHUUPADSF-UHFFFAOYSA-N 0 0 171.118 1.080 10 30 ADEERN C[C@H](C#N)NC1CCCCC1 20177416 572618996 /nfs/dbraw/zinc/61/89/96/572618996.db2.gz BEXKRTWWMUDZPL-MRVPVSSYSA-N 0 0 152.241 1.821 10 30 ADEERN CC#CC(=O)NCC[Si](C)(C)C 306360416 572619068 /nfs/dbraw/zinc/61/90/68/572619068.db2.gz MOFPSHKYXNYNJN-UHFFFAOYSA-N 0 0 183.327 1.464 10 30 ADEERN COC[C@H](C#N)c1ccccc1 234775075 572618465 /nfs/dbraw/zinc/61/84/65/572618465.db2.gz OZRMHEKQZLZXKS-JTQLQIEISA-N 0 0 161.204 1.940 10 30 ADEERN C#C/C=C/[C@@H](O)CCCC 306332009 572618473 /nfs/dbraw/zinc/61/84/73/572618473.db2.gz DDUQMLFDOCVXAF-VPIOIWJLSA-N 0 0 138.210 1.727 10 30 ADEERN C=C(CO)C[C@H]1CCC[C@@H]1O 306359213 572618501 /nfs/dbraw/zinc/61/85/01/572618501.db2.gz KWZAIYAGUSEPKG-BDAKNGLRSA-N 0 0 156.225 1.086 10 30 ADEERN C=C1C(=O)OC[C@@H]1[C@@H](O)C=C(C)C 306361384 572618503 /nfs/dbraw/zinc/61/85/03/572618503.db2.gz PCRGBMNQQGHVRG-IUCAKERBSA-N 0 0 182.219 1.043 10 30 ADEERN C=CCNC(=O)N1CCC[C@@H]2C[C@@H]21 306323236 572618526 /nfs/dbraw/zinc/61/85/26/572618526.db2.gz KGFSBIICQRZJEA-BDAKNGLRSA-N 0 0 180.251 1.366 10 30 ADEERN C=C[C@@H]1C[C@H](CO)[C@@H]2C=CC[C@]12O 306391163 572618590 /nfs/dbraw/zinc/61/85/90/572618590.db2.gz ZYYPAPQNGANPIL-ZNSHCXBVSA-N 0 0 180.247 1.108 10 30 ADEERN C=CC[C@@](C)(O)C1CCOCC1 306372581 572618699 /nfs/dbraw/zinc/61/86/99/572618699.db2.gz RKXPWVYWQSGNPC-SNVBAGLBSA-N 0 0 170.252 1.740 10 30 ADEERN CC#C[C@]1(O)CCS[C@H]1C 306390449 572618865 /nfs/dbraw/zinc/61/88/65/572618865.db2.gz VVGDMRXUKFSUOB-YUMQZZPRSA-N 0 0 156.250 1.266 10 30 ADEERN C[C@H](C#N)NC1CCCC1 20177412 572618831 /nfs/dbraw/zinc/61/88/31/572618831.db2.gz WZXMJCCNVRKVJT-SSDOTTSWSA-N 0 0 138.214 1.431 10 30 ADEERN C#Cc1cccc2c1OCC2=O 714112990 572618906 /nfs/dbraw/zinc/61/89/06/572618906.db2.gz CTTQEXCPIVQNCK-UHFFFAOYSA-N 0 0 158.156 1.243 10 30 ADEERN COCOc1ccc([C@H]2CO2)cc1 238361294 572618911 /nfs/dbraw/zinc/61/89/11/572618911.db2.gz AKPDECBIOIFVSD-SNVBAGLBSA-N 0 0 180.203 1.741 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)C(=O)OC 238359510 572618917 /nfs/dbraw/zinc/61/89/17/572618917.db2.gz FMJKFBLUFXFJKS-SSDOTTSWSA-N 0 0 170.208 1.331 10 30 ADEERN C#C[C@@H]1O[C@H]1/C=C/CCC 307688776 572618995 /nfs/dbraw/zinc/61/89/95/572618995.db2.gz MJMVAUVOXNOYQQ-YKAJXJTPSA-N 0 0 136.194 1.743 10 30 ADEERN C[C@H]1CC[C@](C)(C(=O)NO)C1(C)C 606258095 572619043 /nfs/dbraw/zinc/61/90/43/572619043.db2.gz WARDBBHLWZUXFD-OIBJUYFYSA-N 0 0 185.267 1.954 10 30 ADEERN C=C(CO)C[C@@H]1[C@H]2CCC[C@H]21 306393666 572619133 /nfs/dbraw/zinc/61/91/33/572619133.db2.gz GCHNTPOYHOVNHY-MYJAWHEDSA-N 0 0 152.237 1.971 10 30 ADEERN C=C[C@@H]1[C@H](O)CC[C@]2(C)C(=O)CC[C@H]12 306355858 572619155 /nfs/dbraw/zinc/61/91/55/572619155.db2.gz SGBBROFZBMMXIN-XNDJQWLSSA-N 0 0 194.274 1.929 10 30 ADEERN C#CC[C@H](C)Nc1cc(C#N)ncn1 306363174 572619165 /nfs/dbraw/zinc/61/91/65/572619165.db2.gz WRPVETXALCKWOD-QMMMGPOBSA-N 0 0 186.218 1.172 10 30 ADEERN N#Cc1c(O)ccc2c1C(=O)CCC2 714112132 572619202 /nfs/dbraw/zinc/61/92/02/572619202.db2.gz QKVHCMSPOPBEIU-UHFFFAOYSA-N 0 0 187.198 1.783 10 30 ADEERN C=C(C(F)(F)F)[C@@]1(O)CCSC1 306388009 572619175 /nfs/dbraw/zinc/61/91/75/572619175.db2.gz QSEZBGOKBMHMIK-ZCFIWIBFSA-N 0 0 198.209 1.973 10 30 ADEERN C=C[C@@H](C)[C@](C)(O)C(C)=O 196858170 572619179 /nfs/dbraw/zinc/61/91/79/572619179.db2.gz GFCIXBHXDNCHNZ-SVRRBLITSA-N 0 0 142.198 1.149 10 30 ADEERN C=C(CO)C[C@@H]1CCCC[C@H]1O 306390273 572619198 /nfs/dbraw/zinc/61/91/98/572619198.db2.gz XZRVDHCLKXERIU-VHSXEESVSA-N 0 0 170.252 1.476 10 30 ADEERN C#CCC[C@]1(O)CSC[C@H]1C 306388314 572619209 /nfs/dbraw/zinc/61/92/09/572619209.db2.gz SNKJBPJCLKHEET-BDAKNGLRSA-N 0 0 170.277 1.514 10 30 ADEERN N#Cc1c[nH]c(CC(F)(F)F)c1 74309387 572619220 /nfs/dbraw/zinc/61/92/20/572619220.db2.gz BIWSJIATCYSEOT-UHFFFAOYSA-N 0 0 174.125 1.991 10 30 ADEERN C=CCNC(=O)Nc1ccc(=O)[nH]c1 306338748 572619249 /nfs/dbraw/zinc/61/92/49/572619249.db2.gz JJMPISHXPXNFPD-UHFFFAOYSA-N 0 0 193.206 1.095 10 30 ADEERN C#CC(=O)N(C)Cc1csc(C)n1 306300481 572619326 /nfs/dbraw/zinc/61/93/26/572619326.db2.gz YUIRDNDTWSFMLG-UHFFFAOYSA-N 0 0 194.259 1.043 10 30 ADEERN C#C[C@@H](O)c1cccc(OCOC)c1 238360245 572619347 /nfs/dbraw/zinc/61/93/47/572619347.db2.gz MFDNBTCTPUHSLH-LLVKDONJSA-N 0 0 192.214 1.336 10 30 ADEERN N#CCc1noc(-c2cc[nH]c2)n1 74309361 572619356 /nfs/dbraw/zinc/61/93/56/572619356.db2.gz CNRPWAGAKLBJNZ-UHFFFAOYSA-N 0 0 174.163 1.131 10 30 ADEERN N#CCc1cc(C2CCC2)ncn1 74309577 572619398 /nfs/dbraw/zinc/61/93/98/572619398.db2.gz ZDFOVPBWGQGEKA-UHFFFAOYSA-N 0 0 173.219 1.810 10 30 ADEERN Cc1c(C(C)(C)C#N)nnn1C(C)C 214699870 572619404 /nfs/dbraw/zinc/61/94/04/572619404.db2.gz CREOCMBAYGETEK-UHFFFAOYSA-N 0 0 192.266 1.969 10 30 ADEERN C#C[C@H](O)c1cccc(OCOC)c1 238360202 572619414 /nfs/dbraw/zinc/61/94/14/572619414.db2.gz MFDNBTCTPUHSLH-NSHDSACASA-N 0 0 192.214 1.336 10 30 ADEERN CC#C[C@@]1(O)CCO[C@@H](CCC)C1 306390944 572619440 /nfs/dbraw/zinc/61/94/40/572619440.db2.gz ZKCVSACNCUDCBX-WDEREUQCSA-N 0 0 182.263 1.720 10 30 ADEERN C=C[C@@H](O)c1ccc(OCOC)cc1 238359662 572619449 /nfs/dbraw/zinc/61/94/49/572619449.db2.gz AEHHQCLLFNDCIM-LLVKDONJSA-N 0 0 194.230 1.889 10 30 ADEERN C=C[C@@H](CO)Nc1ccncc1Cl 307675503 572619455 /nfs/dbraw/zinc/61/94/55/572619455.db2.gz FUDBBHNIRLUXBK-ZETCQYMHSA-N 0 0 198.653 1.694 10 30 ADEERN C#CCN[C@]1(C#N)CCC[C@H](OC)C1 234770716 572619469 /nfs/dbraw/zinc/61/94/69/572619469.db2.gz VYSXUHVICFZYSZ-WDEREUQCSA-N 0 0 192.262 1.061 10 30 ADEERN O=C(NO)[C@@H]1CCCSCC1 606253492 572619491 /nfs/dbraw/zinc/61/94/91/572619491.db2.gz PBXQFBOUEKUHBV-ZCFIWIBFSA-N 0 0 175.253 1.025 10 30 ADEERN N#CCc1nc(-c2cc[nH]c2)no1 74309360 572619517 /nfs/dbraw/zinc/61/95/17/572619517.db2.gz BBLXTHBJMNPNRU-UHFFFAOYSA-N 0 0 174.163 1.131 10 30 ADEERN C#C[C@@H](C)[C@H](O)CC 306334851 572619561 /nfs/dbraw/zinc/61/95/61/572619561.db2.gz GEPHQNMPZFBYOQ-RNFRBKRXSA-N 0 0 112.172 1.027 10 30 ADEERN O=C(NO)c1cscc1Cl 606253655 572619596 /nfs/dbraw/zinc/61/95/96/572619596.db2.gz VNENBUZFEWNCDS-UHFFFAOYSA-N 0 0 177.612 1.521 10 30 ADEERN C=C[C@H](O)c1cccc(OCOC)c1 238360221 572619615 /nfs/dbraw/zinc/61/96/15/572619615.db2.gz PCKNZXZUTDJPQU-NSHDSACASA-N 0 0 194.230 1.889 10 30 ADEERN C=C[C@H](O)c1ccc(OCOC)cc1 238359577 572619628 /nfs/dbraw/zinc/61/96/28/572619628.db2.gz AEHHQCLLFNDCIM-NSHDSACASA-N 0 0 194.230 1.889 10 30 ADEERN C=C[C@@H](C)[C@@H](C)C(=O)C(=O)OC 238359601 572619653 /nfs/dbraw/zinc/61/96/53/572619653.db2.gz QTMCQRIUWDVQGO-RNFRBKRXSA-N 0 0 170.208 1.187 10 30 ADEERN O=C(NO)[C@H]1CCCSCC1 606253491 572619685 /nfs/dbraw/zinc/61/96/85/572619685.db2.gz PBXQFBOUEKUHBV-LURJTMIESA-N 0 0 175.253 1.025 10 30 ADEERN CN1C(=O)CCc2ccc(C#N)cc21 83276630 572619701 /nfs/dbraw/zinc/61/97/01/572619701.db2.gz JZEPPGYWQUSOFM-UHFFFAOYSA-N 0 0 186.214 1.467 10 30 ADEERN C=CCOc1ccc(O)c(=O)cc1 196648111 572619735 /nfs/dbraw/zinc/61/97/35/572619735.db2.gz LQJHSAXZJHTUDL-UHFFFAOYSA-N 0 0 178.187 1.317 10 30 ADEERN C=CC[C@H](C)[C@@H]1C[C@@H](O)C[C@H](O)O1 307532973 572619748 /nfs/dbraw/zinc/61/97/48/572619748.db2.gz GTIUXDCMCCFBIJ-QCLAVDOMSA-N 0 0 186.251 1.057 10 30 ADEERN C[C@@H](C#N)n1nnc(-c2ccccc2)n1 47819964 572619792 /nfs/dbraw/zinc/61/97/92/572619792.db2.gz ZJWKWKCDVSENRK-QMMMGPOBSA-N 0 0 199.217 1.425 10 30 ADEERN C=C(COC)[C@H](N)C(F)(F)F 307664580 572619850 /nfs/dbraw/zinc/61/98/50/572619850.db2.gz ZDXXZFZUUQNGRN-YFKPBYRVSA-N 0 0 169.146 1.079 10 30 ADEERN C=C[C@@H]1CCC[C@](O)(C=C)[C@H]1O 306336958 572619953 /nfs/dbraw/zinc/61/99/53/572619953.db2.gz HHSGXOMUSMHKJT-KXUCPTDWSA-N 0 0 168.236 1.251 10 30 ADEERN C=C[C@@H](C)N1CCOCC(F)(F)C1 306350052 572620070 /nfs/dbraw/zinc/62/00/70/572620070.db2.gz VQJTVMKSOYRRJF-MRVPVSSYSA-N 0 0 191.221 1.528 10 30 ADEERN OCC#CCCC[C@@H]1CCCC[C@H]1O 306340648 572619980 /nfs/dbraw/zinc/61/99/80/572619980.db2.gz LGVOASYRJGBDAU-VXGBXAGGSA-N 0 0 196.290 1.704 10 30 ADEERN C=CC[C@]1(C)C[C@@H]1O 306334379 572619990 /nfs/dbraw/zinc/61/99/90/572619990.db2.gz FSWCIESBTARKHF-NKWVEPMBSA-N 0 0 112.172 1.333 10 30 ADEERN C=C[C@@H]1CO[C@H](c2ccccc2)[C@H]1O 307685662 572620080 /nfs/dbraw/zinc/62/00/80/572620080.db2.gz ZHBMPHPEQHBQJF-ADEWGFFLSA-N 0 0 190.242 1.921 10 30 ADEERN C#CCONC/C(C)=C/Cl 306395711 572620015 /nfs/dbraw/zinc/62/00/15/572620015.db2.gz HCTZNSPAJPDHNJ-FNORWQNLSA-N 0 0 159.616 1.283 10 30 ADEERN C#CCC[C@H](O)[C@]1(C)C[C@H]1C 306358729 572620019 /nfs/dbraw/zinc/62/00/19/572620019.db2.gz BJADYWOXDOMJTJ-KXUCPTDWSA-N 0 0 152.237 1.807 10 30 ADEERN CCCC1(O)C=CC(=O)C=C1 196642541 572620030 /nfs/dbraw/zinc/62/00/30/572620030.db2.gz DCMHUBVQXBCWPN-UHFFFAOYSA-N 0 0 152.193 1.213 10 30 ADEERN CON=CCSc1cccc[n+]1[O-] 255992571 572620048 /nfs/dbraw/zinc/62/00/48/572620048.db2.gz OMVWDVRVQUCSML-UHFFFAOYSA-N 0 0 198.247 1.044 10 30 ADEERN CCC(CC)(CC)C(=O)NO 78139921 572620056 /nfs/dbraw/zinc/62/00/56/572620056.db2.gz DMIMQFWCHFBVIY-UHFFFAOYSA-N 0 0 159.229 1.708 10 30 ADEERN C=C1CC[NH+](C/C(C)=C/C(=O)[O-])CC1 307631446 572620062 /nfs/dbraw/zinc/62/00/62/572620062.db2.gz APIIRLXKZHOOTO-JXMROGBWSA-N 0 0 195.262 1.669 10 30 ADEERN COCCOc1cccc(CC=O)c1 238361779 572620068 /nfs/dbraw/zinc/62/00/68/572620068.db2.gz QJDNAVKOCGLUCM-UHFFFAOYSA-N 0 0 194.230 1.453 10 30 ADEERN C#CCNCC(=O)C1=CCCCC1 236398808 572620739 /nfs/dbraw/zinc/62/07/39/572620739.db2.gz DPUPSKRHJQTKBF-UHFFFAOYSA-N 0 0 177.247 1.279 10 30 ADEERN Cc1nc2c(C#N)cccc2n1C 83271719 572620085 /nfs/dbraw/zinc/62/00/85/572620085.db2.gz PACYBBQZQLZHIK-UHFFFAOYSA-N 0 0 171.203 1.753 10 30 ADEERN C#CC[C@@]1(O)CCC[C@H](OC)C1 234772190 572620088 /nfs/dbraw/zinc/62/00/88/572620088.db2.gz QIRXUIOHAOPLRV-VHSXEESVSA-N 0 0 168.236 1.330 10 30 ADEERN C=C(Br)CN(C)OC 306359198 572620102 /nfs/dbraw/zinc/62/01/02/572620102.db2.gz CWIOSWODLICBHF-UHFFFAOYSA-N 0 0 180.045 1.388 10 30 ADEERN Cc1nc(CC#N)cnc1C1CC1 74309592 572620103 /nfs/dbraw/zinc/62/01/03/572620103.db2.gz SLLAXHAVVZXNHI-UHFFFAOYSA-N 0 0 173.219 1.729 10 30 ADEERN C#Cc1ccnn1CCSC 306327035 572620141 /nfs/dbraw/zinc/62/01/41/572620141.db2.gz MRDFAVAMGCYOQR-UHFFFAOYSA-N 0 0 166.249 1.227 10 30 ADEERN CC(C)c1c(C(C)(C)C#N)nnn1C 214699801 572620154 /nfs/dbraw/zinc/62/01/54/572620154.db2.gz QLNWLPOLZPQYAP-UHFFFAOYSA-N 0 0 192.266 1.740 10 30 ADEERN C#CC[C@@H](N)c1nnc(C(C)C)o1 306391270 572620178 /nfs/dbraw/zinc/62/01/78/572620178.db2.gz FLUDEFZVUINHFZ-SSDOTTSWSA-N 0 0 179.223 1.216 10 30 ADEERN CN1CCc2cccc(C#N)c21 83269203 572620189 /nfs/dbraw/zinc/62/01/89/572620189.db2.gz PVIQSLCOPRUKNM-UHFFFAOYSA-N 0 0 158.204 1.551 10 30 ADEERN C#CC[C@@H](O)c1cc(F)cc(OC)c1 306389298 572620199 /nfs/dbraw/zinc/62/01/99/572620199.db2.gz QSRLSYRESLPVIX-LLVKDONJSA-N 0 0 194.205 1.891 10 30 ADEERN CC#C[C@@]1(O)CCC[C@H](OC)C1 306351615 572620238 /nfs/dbraw/zinc/62/02/38/572620238.db2.gz XYZBFOBWNOCVKQ-VHSXEESVSA-N 0 0 168.236 1.330 10 30 ADEERN O=C=C1C(=O)c2ccccc21 196653703 572620256 /nfs/dbraw/zinc/62/02/56/572620256.db2.gz MFSWVAHMVUYGME-UHFFFAOYSA-N 0 0 144.129 1.098 10 30 ADEERN Cc1ncoc1-c1n[nH]cc1C#N 74309331 572620296 /nfs/dbraw/zinc/62/02/96/572620296.db2.gz VYNJJSDWOXDFSO-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN Cc1oc2cc(=O)[nH]cc2c1C#N 74309364 572620325 /nfs/dbraw/zinc/62/03/25/572620325.db2.gz BWYZKRNOURUWLP-UHFFFAOYSA-N 0 0 174.159 1.301 10 30 ADEERN COC1C(=O)CC(C)(C)CC1=O 196648794 572620362 /nfs/dbraw/zinc/62/03/62/572620362.db2.gz FAEIQRZJRGIIQH-UHFFFAOYSA-N 0 0 170.208 1.792 10 30 ADEERN N#CCc1cc(-c2ncco2)n[nH]1 74309357 572620367 /nfs/dbraw/zinc/62/03/67/572620367.db2.gz VPWDLSBHRRLOAE-UHFFFAOYSA-N 0 0 174.163 1.131 10 30 ADEERN C#C[C@@H](CC=C)CCCO 196651129 572620377 /nfs/dbraw/zinc/62/03/77/572620377.db2.gz RJOZRKJBANTAIV-VIFPVBQESA-N 0 0 138.210 1.584 10 30 ADEERN C=C(C)[C@@]1(O)CCC[C@H](OC)C1 234771870 572620394 /nfs/dbraw/zinc/62/03/94/572620394.db2.gz UWIQKBZRDBHPLP-VHSXEESVSA-N 0 0 170.252 1.883 10 30 ADEERN C[C@@H]1[C@@H](O)C(=O)C=CC1(C)C 196641196 572620400 /nfs/dbraw/zinc/62/04/00/572620400.db2.gz FRXWTXVQIIRIRF-HTRCEHHLSA-N 0 0 154.209 1.149 10 30 ADEERN C#C[C@]1(OC(N)=O)C[C@@H](C)C[C@@H](C)C1 306318740 572620407 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306350879 572622245 /nfs/dbraw/zinc/62/22/45/572622245.db2.gz WWZXIDNWHJEHIL-CIUDSAMLSA-N 0 0 183.251 1.102 10 30 ADEERN C#CC[C@H](O)[C@@]1(C)C[C@H]1F 307535962 572622285 /nfs/dbraw/zinc/62/22/85/572622285.db2.gz KIRIDHWFXUXSDX-CSMHCCOUSA-N 0 0 142.173 1.119 10 30 ADEERN C#CCCOc1cc(N)c(F)cc1F 306325544 572622311 /nfs/dbraw/zinc/62/23/11/572622311.db2.gz HSAMVKPFKNQIJK-UHFFFAOYSA-N 0 0 197.184 1.949 10 30 ADEERN C#CCC[C@]1(O)CSC[C@@H]1C 306388316 572622319 /nfs/dbraw/zinc/62/23/19/572622319.db2.gz SNKJBPJCLKHEET-IUCAKERBSA-N 0 0 170.277 1.514 10 30 ADEERN CC#C[C@H](O)C1(OC)CCCCC1 306329314 572622354 /nfs/dbraw/zinc/62/23/54/572622354.db2.gz MTYXVINGLDXHIR-JTQLQIEISA-N 0 0 182.263 1.720 10 30 ADEERN C=C[C@@H]1CCC[C@](O)(C=C)[C@@H]1O 306336960 572622636 /nfs/dbraw/zinc/62/26/36/572622636.db2.gz HHSGXOMUSMHKJT-OPRDCNLKSA-N 0 0 168.236 1.251 10 30 ADEERN CC#C[C@@]1(O)CCCC[C@@H]1C 306377685 572622638 /nfs/dbraw/zinc/62/26/38/572622638.db2.gz OKUCTQUIDAIGME-VHSXEESVSA-N 0 0 152.237 1.951 10 30 ADEERN C=C[C@@H](C)Sc1nnc(C)n1C 306360434 572622420 /nfs/dbraw/zinc/62/24/20/572622420.db2.gz AOBAUYBGFVLIMW-ZCFIWIBFSA-N 0 0 183.280 1.790 10 30 ADEERN C#CCN(C)Cc1oc(C)nc1C 306316999 572622429 /nfs/dbraw/zinc/62/24/29/572622429.db2.gz SDJOIJOZOBOUGX-UHFFFAOYSA-N 0 0 178.235 1.356 10 30 ADEERN C=CCONC1CCCC1 306385742 572622459 /nfs/dbraw/zinc/62/24/59/572622459.db2.gz ROTQJFCAHVQRMJ-UHFFFAOYSA-N 0 0 141.214 1.636 10 30 ADEERN CCCC1(C#CC(=O)OC)CC1 306394670 572622498 /nfs/dbraw/zinc/62/24/98/572622498.db2.gz GDTVTSNXBBDJCT-UHFFFAOYSA-N 0 0 166.220 1.743 10 30 ADEERN CSCC[C@H](CS)NC(C)=O 238362511 572622531 /nfs/dbraw/zinc/62/25/31/572622531.db2.gz KKIRJOIOFIIEOL-SSDOTTSWSA-N 0 0 193.337 1.174 10 30 ADEERN C=CC[C@@]1(O)C[C@@H](OC)C12CCC2 307568191 572622615 /nfs/dbraw/zinc/62/26/15/572622615.db2.gz SMBRTIHADKHBQN-MWLCHTKSSA-N 0 0 182.263 1.883 10 30 ADEERN C=C1C[C@@H]1[C@H](O)[C@H]1CCCCC1=O 306376401 572622653 /nfs/dbraw/zinc/62/26/53/572622653.db2.gz MNIYNQFHBNLJNM-ATZCPNFKSA-N 0 0 180.247 1.683 10 30 ADEERN Cc1cc(-c2cc(C#N)c[nH]2)n[nH]1 74310166 572622654 /nfs/dbraw/zinc/62/26/54/572622654.db2.gz CTTZYNQZOLGHJR-UHFFFAOYSA-N 0 0 172.191 1.585 10 30 ADEERN C[C@@H](O)C#CC[C@H]1CCCC1=O 196842393 572622670 /nfs/dbraw/zinc/62/26/70/572622670.db2.gz RWGQUVTTXSKEIG-BDAKNGLRSA-N 0 0 166.220 1.130 10 30 ADEERN C#CC(=O)N1CC[C@H]2CCCC[C@H]21 306388884 572622687 /nfs/dbraw/zinc/62/26/87/572622687.db2.gz VDMKIKBIONCMAR-NXEZZACHSA-N 0 0 177.247 1.411 10 30 ADEERN C#Cc1ccnn1Cc1nccs1 306360263 572622691 /nfs/dbraw/zinc/62/26/91/572622691.db2.gz MFUOMKNTGLJHPF-UHFFFAOYSA-N 0 0 189.243 1.369 10 30 ADEERN C[C@H]1OC(=O)c2c(C#N)cccc21 74309811 572622719 /nfs/dbraw/zinc/62/27/19/572622719.db2.gz VPKGPVULUMJOMT-ZCFIWIBFSA-N 0 0 173.171 1.790 10 30 ADEERN C#CC[C@@H](O)c1c(C)nn(CC)c1C 306381011 572622731 /nfs/dbraw/zinc/62/27/31/572622731.db2.gz RURGMLDACXVXOH-SNVBAGLBSA-N 0 0 192.262 1.577 10 30 ADEERN COC(=O)[C@H](CC=O)CC(C)C 74310130 572622744 /nfs/dbraw/zinc/62/27/44/572622744.db2.gz PWIFEKIAUNZTHU-MRVPVSSYSA-N 0 0 172.224 1.411 10 30 ADEERN C=CC(=O)CCC(C)(C)OC 234579699 572622752 /nfs/dbraw/zinc/62/27/52/572622752.db2.gz MRCRTKICJYHNLF-UHFFFAOYSA-N 0 0 156.225 1.947 10 30 ADEERN N#Cc1c(C2CC2)[nH]c2cnoc12 74309779 572622761 /nfs/dbraw/zinc/62/27/61/572622761.db2.gz KUVKSHUUXPGQSW-UHFFFAOYSA-N 0 0 173.175 1.905 10 30 ADEERN C=C[C@@H]1C[C@H](CO)C1(C)C 306329220 572622764 /nfs/dbraw/zinc/62/27/64/572622764.db2.gz OJWQHCWEUXKKDS-HTQZYQBOSA-N 0 0 140.226 1.827 10 30 ADEERN C=C[C@@H]1[C@H](CO)[C@H]1C(=C)C 306331433 572622772 /nfs/dbraw/zinc/62/27/72/572622772.db2.gz CBCMHXAJCIKVBC-VGMNWLOBSA-N 0 0 138.210 1.603 10 30 ADEERN C#CCCSCCOCC 306392954 572622809 /nfs/dbraw/zinc/62/28/09/572622809.db2.gz FUPLPMSQHKDDEA-UHFFFAOYSA-N 0 0 158.266 1.779 10 30 ADEERN Cc1nn([C@@H](C)C#N)c(C)c1[N+](=O)[O-] 47873964 572622811 /nfs/dbraw/zinc/62/28/11/572622811.db2.gz GNTXEDQABCFITO-YFKPBYRVSA-N 0 0 194.194 1.493 10 30 ADEERN C[C@@H](C#N)Oc1ccc(CO)cc1 47915230 572622832 /nfs/dbraw/zinc/62/28/32/572622832.db2.gz JTHKRTOAAQPDEY-QMMMGPOBSA-N 0 0 177.203 1.470 10 30 ADEERN O=CCCCNC(=O)C1CCCCC1 115460625 572625628 /nfs/dbraw/zinc/62/56/28/572625628.db2.gz SPQONHBIHUFGES-UHFFFAOYSA-N 0 0 197.278 1.662 10 30 ADEERN C#CCON[C@H]1CCOC(C)(C)C1 306390421 572622895 /nfs/dbraw/zinc/62/28/95/572622895.db2.gz VQZGPRRKQJIUNF-VIFPVBQESA-N 0 0 183.251 1.098 10 30 ADEERN C[C@H](C#N)N1CCc2ccccc21 47915547 572622911 /nfs/dbraw/zinc/62/29/11/572622911.db2.gz FWXAQKXIAKSYDN-SECBINFHSA-N 0 0 172.231 1.961 10 30 ADEERN C[C@H](C#N)Oc1ccccc1C(N)=O 47874092 572622915 /nfs/dbraw/zinc/62/29/15/572622915.db2.gz XNYXGHAZVFLETO-SSDOTTSWSA-N 0 0 190.202 1.076 10 30 ADEERN C#CCOC(=O)C1=CCCCC1 306332244 572622921 /nfs/dbraw/zinc/62/29/21/572622921.db2.gz CSNHATIFAYCTCJ-UHFFFAOYSA-N 0 0 164.204 1.663 10 30 ADEERN CCN=Nc1nc2ccccc2n1C 255995415 572622925 /nfs/dbraw/zinc/62/29/25/572622925.db2.gz PTMIVFCREHGHFS-UHFFFAOYSA-N 0 0 188.234 1.991 10 30 ADEERN C#C[C@H](CC)NC(=O)C1CC(C)C1 306344793 572622936 /nfs/dbraw/zinc/62/29/36/572622936.db2.gz CVRRAHAELAWDSB-UDNWOFFPSA-N 0 0 179.263 1.561 10 30 ADEERN C=CCNc1c(N)c(C)nn1CCC 85032662 572622976 /nfs/dbraw/zinc/62/29/76/572622976.db2.gz CHSUSPZXLZOFCR-UHFFFAOYSA-N 0 0 194.282 1.782 10 30 ADEERN C=C(Cl)CN1CCO[C@@H]2C[C@@H]21 306338877 572622985 /nfs/dbraw/zinc/62/29/85/572622985.db2.gz VCRAMWPYOATBQH-JGVFFNPUSA-N 0 0 173.643 1.212 10 30 ADEERN C=CC[C@H](O)c1cnc(C)n1C 306366275 572623018 /nfs/dbraw/zinc/62/30/18/572623018.db2.gz DYAJRARXHPTTFK-VIFPVBQESA-N 0 0 166.224 1.338 10 30 ADEERN C=C(CC)CNc1ccc(N)nn1 306334430 572623030 /nfs/dbraw/zinc/62/30/30/572623030.db2.gz RWXHNVCYPWNEAY-UHFFFAOYSA-N 0 0 178.239 1.437 10 30 ADEERN C#CCSc1nnc(C2CC2)[nH]1 306345987 572623051 /nfs/dbraw/zinc/62/30/51/572623051.db2.gz FKFODESFOIBWBH-UHFFFAOYSA-N 0 0 179.248 1.407 10 30 ADEERN C=C(C)[C@H](NC)c1coc(C)n1 306335854 572623073 /nfs/dbraw/zinc/62/30/73/572623073.db2.gz UAFSDBDFHDSODK-VIFPVBQESA-N 0 0 166.224 1.820 10 30 ADEERN CC#CC[C@@H](O)C(C)(C)SC 306330241 572623118 /nfs/dbraw/zinc/62/31/18/572623118.db2.gz OIWXVCJMCRYVAZ-MRVPVSSYSA-N 0 0 172.293 1.902 10 30 ADEERN CC/N=C\c1ccco1 255995068 572623120 /nfs/dbraw/zinc/62/31/20/572623120.db2.gz PPFQIWQQRULEHR-VURMDHGXSA-N 0 0 123.155 1.718 10 30 ADEERN C=CCCC[C@@H](NN)c1cn(C)cn1 236096673 572623183 /nfs/dbraw/zinc/62/31/83/572623183.db2.gz RVIYIOXEGWSWOV-SECBINFHSA-N 0 0 194.282 1.281 10 30 ADEERN C=CCOC(=C)C(=O)OCC 115646637 572623229 /nfs/dbraw/zinc/62/32/29/572623229.db2.gz MWHYCZQWKAWHPL-UHFFFAOYSA-N 0 0 156.181 1.266 10 30 ADEERN Cc1cnc2nc(CC#N)cn2c1 74310161 572623245 /nfs/dbraw/zinc/62/32/45/572623245.db2.gz ALNCOFIUDRIKSB-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN N#C[C@@]1(Cl)CCCOC1 70018087 572623248 /nfs/dbraw/zinc/62/32/48/572623248.db2.gz OGDVPAUABCALEY-LURJTMIESA-N 0 0 145.589 1.298 10 30 ADEERN C#CCCN1C(=O)C[C@H]2CCCC[C@@H]21 307638703 572624956 /nfs/dbraw/zinc/62/49/56/572624956.db2.gz DCUSCBWPMHBRDF-MNOVXSKESA-N 0 0 191.274 1.801 10 30 ADEERN Cc1[nH]c(=S)n(CC=O)c1C 74310954 572623293 /nfs/dbraw/zinc/62/32/93/572623293.db2.gz DTLUVMURYOHDIA-UHFFFAOYSA-N 0 0 170.237 1.361 10 30 ADEERN N#CCc1c[nH]c(-c2ccco2)n1 74309788 572623327 /nfs/dbraw/zinc/62/33/27/572623327.db2.gz IRLVXWSXKDXEMP-UHFFFAOYSA-N 0 0 173.175 1.736 10 30 ADEERN C[C@H]1CN([C@@H](C)C#N)C[C@H](C)O1 47915453 572623329 /nfs/dbraw/zinc/62/33/29/572623329.db2.gz HGOXJKBHAQJCKL-CIUDSAMLSA-N 0 0 168.240 1.008 10 30 ADEERN N#CCc1cc(-c2ccc[nH]2)n[nH]1 74310173 572623345 /nfs/dbraw/zinc/62/33/45/572623345.db2.gz PQZFADYQFKEHRF-UHFFFAOYSA-N 0 0 172.191 1.471 10 30 ADEERN CCCC=NN[C@@H]1CCSC1 307850193 572623360 /nfs/dbraw/zinc/62/33/60/572623360.db2.gz AFPLKZJPMWTVBQ-MRVPVSSYSA-N 0 0 172.297 1.867 10 30 ADEERN C=C[C@H](O)[C@H]1CCC[C@](C)(OC)O1 306431060 572623367 /nfs/dbraw/zinc/62/33/67/572623367.db2.gz QWLOSMPKBSWGSW-IVZWLZJFSA-N 0 0 186.251 1.465 10 30 ADEERN CCCC=NN[C@H]1CCSC1 307850194 572623388 /nfs/dbraw/zinc/62/33/88/572623388.db2.gz AFPLKZJPMWTVBQ-QMMMGPOBSA-N 0 0 172.297 1.867 10 30 ADEERN C[C@@H]1OC(=O)c2c(C#N)cccc21 74309813 572623431 /nfs/dbraw/zinc/62/34/31/572623431.db2.gz VPKGPVULUMJOMT-LURJTMIESA-N 0 0 173.171 1.790 10 30 ADEERN C=CC[C@@H]1O[C@H](O)C[C@@H]1C 306479948 572623530 /nfs/dbraw/zinc/62/35/30/572623530.db2.gz IIYQOEIPRPWPGR-FXQIFTODSA-N 0 0 142.198 1.306 10 30 ADEERN C=C[C@@H]1C[C@H]2C(=O)CC[C@H]2O1 306461994 572623595 /nfs/dbraw/zinc/62/35/95/572623595.db2.gz JWIFJJHQMSZMMJ-BKPPORCPSA-N 0 0 152.193 1.309 10 30 ADEERN C[C@H](C#N)Oc1cccc([N+](=O)[O-])c1 47915202 572623599 /nfs/dbraw/zinc/62/35/99/572623599.db2.gz PKVOKBNQOPYHLN-SSDOTTSWSA-N 0 0 192.174 1.886 10 30 ADEERN CCCCC1(O)C=CC(=O)C=C1 196852247 572626495 /nfs/dbraw/zinc/62/64/95/572626495.db2.gz PMKDQBQIKJLHAJ-UHFFFAOYSA-N 0 0 166.220 1.603 10 30 ADEERN CC(=O)C(N=O)C(=O)OC(C)C 307850324 572623612 /nfs/dbraw/zinc/62/36/12/572623612.db2.gz ASBZFDRUSARWCI-SREVYHEPSA-N 0 0 173.168 1.494 10 30 ADEERN C[C@H](C#N)Oc1ccccc1C#N 47873953 572623627 /nfs/dbraw/zinc/62/36/27/572623627.db2.gz KRVBVMIHOATZGH-MRVPVSSYSA-N 0 0 172.187 1.849 10 30 ADEERN C=CC[N@H+](C1CC1)[C@@H]1C[C@H]1CO 308077479 572623656 /nfs/dbraw/zinc/62/36/56/572623656.db2.gz GNFPBIMZJKBHGZ-WCBMZHEXSA-N 0 0 167.252 1.018 10 30 ADEERN C#C/C(C)=C\[C@@H](C)[C@H](O)CC 306390052 572623695 /nfs/dbraw/zinc/62/36/95/572623695.db2.gz XWSHKWPKNXSLBQ-BUMYOJGDSA-N 0 0 152.237 1.973 10 30 ADEERN C[C@@H](C#N)N1C[C@@H](C)O[C@H](C)C1 47915455 572623769 /nfs/dbraw/zinc/62/37/69/572623769.db2.gz HGOXJKBHAQJCKL-DJLDLDEBSA-N 0 0 168.240 1.008 10 30 ADEERN CCCCC(=O)O[C@H](C)C#N 307850239 572623798 /nfs/dbraw/zinc/62/37/98/572623798.db2.gz ALUIVVVQOQIBIO-SSDOTTSWSA-N 0 0 155.197 1.632 10 30 ADEERN C#C[C@@H](NN)C(C)(C)C1CCC1 306495103 572623829 /nfs/dbraw/zinc/62/38/29/572623829.db2.gz UWMVXNJNCQUWKB-SECBINFHSA-N 0 0 166.268 1.278 10 30 ADEERN C[C@@H](C#N)N1CCc2ccccc21 47915544 572623834 /nfs/dbraw/zinc/62/38/34/572623834.db2.gz FWXAQKXIAKSYDN-VIFPVBQESA-N 0 0 172.231 1.961 10 30 ADEERN CC#CC(=O)N1C[C@@H]2CCCC[C@H]21 307672163 572623929 /nfs/dbraw/zinc/62/39/29/572623929.db2.gz YALAHSRXKHSEPX-VHSXEESVSA-N 0 0 177.247 1.411 10 30 ADEERN CSCC(=NN)Nc1ccccc1 70005357 572623994 /nfs/dbraw/zinc/62/39/94/572623994.db2.gz CZQRXTVSBXDOQY-UHFFFAOYSA-N 0 0 195.291 1.734 10 30 ADEERN Cn1ncc(C#N)c1C(F)F 115467281 572624006 /nfs/dbraw/zinc/62/40/06/572624006.db2.gz UJZKAXSRIRRUNN-UHFFFAOYSA-N 0 0 157.123 1.229 10 30 ADEERN CC#CCONC(=O)c1cccs1 306485192 572624025 /nfs/dbraw/zinc/62/40/25/572624025.db2.gz HBOOPSIWTXLZMN-UHFFFAOYSA-N 0 0 195.243 1.433 10 30 ADEERN Cn1c(C#N)cnc1-c1ccco1 74309775 572624050 /nfs/dbraw/zinc/62/40/50/572624050.db2.gz JJOHUJPMZSMHRN-UHFFFAOYSA-N 0 0 173.175 1.552 10 30 ADEERN C=C(CO)[C@@H](COC)C(C)C 238362334 572624051 /nfs/dbraw/zinc/62/40/51/572624051.db2.gz CXRCKZNUQOWZQJ-VIFPVBQESA-N 0 0 158.241 1.454 10 30 ADEERN C=CCCC[C@H](O)c1cn(C)cn1 236097150 572627072 /nfs/dbraw/zinc/62/70/72/572627072.db2.gz ILAKWQVGODALGV-JTQLQIEISA-N 0 0 180.251 1.810 10 30 ADEERN C[C@@H](C#N)c1ccn2ccnc2n1 74310168 572624069 /nfs/dbraw/zinc/62/40/69/572624069.db2.gz GKYIIAKPWNHVRF-ZETCQYMHSA-N 0 0 172.191 1.356 10 30 ADEERN Cc1ncn2c(C)c(C#N)cnc12 74310182 572624092 /nfs/dbraw/zinc/62/40/92/572624092.db2.gz HLXBQTGRBLIBAA-UHFFFAOYSA-N 0 0 172.191 1.218 10 30 ADEERN CC#C[C@H]1[C@H]2O[C@H]2C[C@H]1[C@H](O)CC 306473376 572624178 /nfs/dbraw/zinc/62/41/78/572624178.db2.gz DHERPYBYBAYZMO-MVCUBJFGSA-N 0 0 180.247 1.184 10 30 ADEERN C=CCc1noc(-c2nccs2)n1 306496567 572624189 /nfs/dbraw/zinc/62/41/89/572624189.db2.gz DYFLFJBYDBYNJF-UHFFFAOYSA-N 0 0 193.231 1.922 10 30 ADEERN COC[C@@H](C#N)[C@H](O)c1ccccc1 238362279 572624215 /nfs/dbraw/zinc/62/42/15/572624215.db2.gz KVEJSMFXAKZOCE-GHMZBOCLSA-N 0 0 191.230 1.506 10 30 ADEERN C=C(C)[C@H]1CCC[C@]1(O)CO 306430451 572624225 /nfs/dbraw/zinc/62/42/25/572624225.db2.gz CEDKWTFVQIWDEY-BDAKNGLRSA-N 0 0 156.225 1.086 10 30 ADEERN C=CC[C@@H](O)CCC1(C)OCCO1 306340606 572624256 /nfs/dbraw/zinc/62/42/56/572624256.db2.gz LDVNPVBDXLIUCP-SECBINFHSA-N 0 0 186.251 1.467 10 30 ADEERN C=CC[N@H+](C1CC1)[C@@H]1C[C@@H]1CO 308077477 572624264 /nfs/dbraw/zinc/62/42/64/572624264.db2.gz GNFPBIMZJKBHGZ-PSASIEDQSA-N 0 0 167.252 1.018 10 30 ADEERN Cc1coc2nc(N)c(C#N)cc12 74309782 572624266 /nfs/dbraw/zinc/62/42/66/572624266.db2.gz ZSLLQKSNTHAAGJ-UHFFFAOYSA-N 0 0 173.175 1.590 10 30 ADEERN C=CC[C@@H]1C[C@H](C)O[C@@H](OC)[C@@H]1O 306416372 572624316 /nfs/dbraw/zinc/62/43/16/572624316.db2.gz RBIYPQMOFZQXPY-SGIHWFKDSA-N 0 0 186.251 1.321 10 30 ADEERN CC#CCC[C@H](O)C(C)(F)F 306321547 572624278 /nfs/dbraw/zinc/62/42/78/572624278.db2.gz NAVYOMCIBUZUKI-ZETCQYMHSA-N 0 0 162.179 1.806 10 30 ADEERN C=CCCNc1ccn(C)c(=O)c1 306310786 572624312 /nfs/dbraw/zinc/62/43/12/572624312.db2.gz MKKWFKBUMFMQTP-UHFFFAOYSA-N 0 0 178.235 1.373 10 30 ADEERN Cc1[nH]c2c[nH]c(=O)cc2c1C#N 74309777 572624358 /nfs/dbraw/zinc/62/43/58/572624358.db2.gz WCVCEZWIVMBENO-UHFFFAOYSA-N 0 0 173.175 1.036 10 30 ADEERN C#C[C@H](NC(=S)NCC)C(C)(C)C 307680656 572624388 /nfs/dbraw/zinc/62/43/88/572624388.db2.gz OUTZRBMKDXLXCI-QMMMGPOBSA-N 0 0 198.335 1.518 10 30 ADEERN N#Cc1c2c[nH][nH]c-2nc1C1CC1 74310163 572624427 /nfs/dbraw/zinc/62/44/27/572624427.db2.gz SXGKNJYRPWRCLF-UHFFFAOYSA-N 0 0 172.191 1.640 10 30 ADEERN C=C(CO)[C@H](COC)c1ccccc1 238362294 572624454 /nfs/dbraw/zinc/62/44/54/572624454.db2.gz BGHDYUMVYNSMFN-LBPRGKRZSA-N 0 0 192.258 1.965 10 30 ADEERN N#CCNC[C@@H]1C=CCC1 166479616 572624494 /nfs/dbraw/zinc/62/44/94/572624494.db2.gz QQSKJFOJVJHKDO-MRVPVSSYSA-N 0 0 136.198 1.066 10 30 ADEERN C#C[C@@H]1CC/C=C/CC[C@H]1O 306431858 572624524 /nfs/dbraw/zinc/62/45/24/572624524.db2.gz WRRIVJHWTVITIZ-HIHHVFROSA-N 0 0 150.221 1.727 10 30 ADEERN CCCCC(=O)O[C@@H](C)C#N 307850240 572624537 /nfs/dbraw/zinc/62/45/37/572624537.db2.gz ALUIVVVQOQIBIO-ZETCQYMHSA-N 0 0 155.197 1.632 10 30 ADEERN C#CCS[C@H](C)[C@@H](C)O 235268805 572627406 /nfs/dbraw/zinc/62/74/06/572627406.db2.gz LCXXBEJJPPYEQA-RNFRBKRXSA-N 0 0 144.239 1.122 10 30 ADEERN C[C@@H](C#N)N1C[C@H](C)C[C@@H](C)C1 47915480 572624561 /nfs/dbraw/zinc/62/45/61/572624561.db2.gz PJAFYKAJNMQGMB-BBBLOLIVSA-N 0 0 166.268 1.876 10 30 ADEERN COC[C@@H](C#N)[C@@H](O)c1ccccc1 238362266 572624566 /nfs/dbraw/zinc/62/45/66/572624566.db2.gz KVEJSMFXAKZOCE-MNOVXSKESA-N 0 0 191.230 1.506 10 30 ADEERN C[C@H](C#N)c1ncnc2c1CCC2 74309604 572624583 /nfs/dbraw/zinc/62/45/83/572624583.db2.gz LYJZIUWGSIYBJL-SSDOTTSWSA-N 0 0 173.219 1.592 10 30 ADEERN Cn1cc(-c2ccc[nH]2)nc1C#N 74310167 572624673 /nfs/dbraw/zinc/62/46/73/572624673.db2.gz NOIFMFHOHJJPFF-UHFFFAOYSA-N 0 0 172.191 1.287 10 30 ADEERN N#CCCc1c[nH]c2ncncc12 74310179 572624718 /nfs/dbraw/zinc/62/47/18/572624718.db2.gz ISUAKGGMJBHPNZ-UHFFFAOYSA-N 0 0 172.191 1.414 10 30 ADEERN CCCN[C@@]1(C#N)CCCOC1 70015484 572624741 /nfs/dbraw/zinc/62/47/41/572624741.db2.gz MPFZVHIPHYAPFF-SECBINFHSA-N 0 0 168.240 1.059 10 30 ADEERN CSCC(=O)O[C@H](C#N)C1CC1 308077411 572624758 /nfs/dbraw/zinc/62/47/58/572624758.db2.gz DLSMXYPIOYKSRI-SSDOTTSWSA-N 0 0 185.248 1.195 10 30 ADEERN CCCCN(C)[C@@H](C)C#N 47915535 572624771 /nfs/dbraw/zinc/62/47/71/572624771.db2.gz DFLBUZLEUDRHOB-QMMMGPOBSA-N 0 0 140.230 1.630 10 30 ADEERN Cc1cccc2cc(CC#N)nn12 74310503 572624845 /nfs/dbraw/zinc/62/48/45/572624845.db2.gz REZOADUPJWTKPH-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN C[C@H](C#N)Oc1ccccc1C=O 47873872 572624924 /nfs/dbraw/zinc/62/49/24/572624924.db2.gz VOMLLNPHXDMAOJ-MRVPVSSYSA-N 0 0 175.187 1.790 10 30 ADEERN C[C@H]1C[C@@H](C)CN([C@@H](C)C#N)C1 47915476 572624978 /nfs/dbraw/zinc/62/49/78/572624978.db2.gz PJAFYKAJNMQGMB-AEJSXWLSSA-N 0 0 166.268 1.876 10 30 ADEERN Cc1nc(-c2cc(C#N)c[nH]2)c[nH]1 74310162 572625000 /nfs/dbraw/zinc/62/50/00/572625000.db2.gz XNVXFDJAEURLII-UHFFFAOYSA-N 0 0 172.191 1.585 10 30 ADEERN C=CCN1C[C@H](C)N(C)C[C@@H]1CC#N 251731127 572625008 /nfs/dbraw/zinc/62/50/08/572625008.db2.gz QNPQQJFYRMPENP-QWRGUYRKSA-N 0 0 193.294 1.091 10 30 ADEERN N#Cc1cnc(-c2ccon2)nc1 74310208 572625041 /nfs/dbraw/zinc/62/50/41/572625041.db2.gz WQRHNGJDNXXPFQ-UHFFFAOYSA-N 0 0 172.147 1.003 10 30 ADEERN COC(=O)[C@@H](CC=O)CC(C)C 74310132 572625052 /nfs/dbraw/zinc/62/50/52/572625052.db2.gz PWIFEKIAUNZTHU-QMMMGPOBSA-N 0 0 172.224 1.411 10 30 ADEERN C[C@H](C#N)Oc1ccc(CO)cc1 47915232 572625089 /nfs/dbraw/zinc/62/50/89/572625089.db2.gz JTHKRTOAAQPDEY-MRVPVSSYSA-N 0 0 177.203 1.470 10 30 ADEERN Cc1nn([C@H](C)C#N)c(C)c1[N+](=O)[O-] 47873965 572625119 /nfs/dbraw/zinc/62/51/19/572625119.db2.gz GNTXEDQABCFITO-RXMQYKEDSA-N 0 0 194.194 1.493 10 30 ADEERN C[C@H](C#N)Oc1cccc(C=O)c1 47873922 572625125 /nfs/dbraw/zinc/62/51/25/572625125.db2.gz NFPGTLSVMOGLRW-MRVPVSSYSA-N 0 0 175.187 1.790 10 30 ADEERN C#CCON=c1[nH]c(C)c(C)s1 306406358 572625133 /nfs/dbraw/zinc/62/51/33/572625133.db2.gz GUMGCXSLRKSQMA-UHFFFAOYSA-N 0 0 182.248 1.737 10 30 ADEERN C[C@@H](C#N)Oc1cccc(C#N)c1 47874179 572625175 /nfs/dbraw/zinc/62/51/75/572625175.db2.gz RJMATCGZFTUPSL-QMMMGPOBSA-N 0 0 172.187 1.849 10 30 ADEERN C=C[C@@H](O)CC#CCC#CCC 196851535 572625190 /nfs/dbraw/zinc/62/51/90/572625190.db2.gz PGHDXSXVZAPMCU-LLVKDONJSA-N 0 0 162.232 1.730 10 30 ADEERN CCn1ccnc1C#C[C@](C)(O)CC 306402381 572625203 /nfs/dbraw/zinc/62/52/03/572625203.db2.gz DSLUIEVVPIMPMV-LLVKDONJSA-N 0 0 192.262 1.416 10 30 ADEERN CCc1cn2cc(C#N)ccc2n1 74310494 572625255 /nfs/dbraw/zinc/62/52/55/572625255.db2.gz DDWLBWVNCCFHSC-UHFFFAOYSA-N 0 0 171.203 1.768 10 30 ADEERN Cc1nc(C)n2cc(C#N)cnc12 74310180 572625266 /nfs/dbraw/zinc/62/52/66/572625266.db2.gz JHEXMQVKOLHIIG-UHFFFAOYSA-N 0 0 172.191 1.218 10 30 ADEERN Cc1nc(-n2ccnc2)c(C#N)cc1N 115484110 572625316 /nfs/dbraw/zinc/62/53/16/572625316.db2.gz XJSSBIPAOKMRKB-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN C#CC[C@@H]1NC(=O)[C@H]2CCCC[C@H]12 306438497 572625327 /nfs/dbraw/zinc/62/53/27/572625327.db2.gz GMLRLGZTATYXIB-GUBZILKMSA-N 0 0 177.247 1.315 10 30 ADEERN C[C@@H](C#N)Oc1ccccc1C#N 47873952 572625355 /nfs/dbraw/zinc/62/53/55/572625355.db2.gz KRVBVMIHOATZGH-QMMMGPOBSA-N 0 0 172.187 1.849 10 30 ADEERN CC#CC(=O)N[C@H]1C[C@@H]1CCC 306481764 572625395 /nfs/dbraw/zinc/62/53/95/572625395.db2.gz OFJNRYQBCGQUEV-IUCAKERBSA-N 0 0 165.236 1.315 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H]1CC1(C)C 306400957 572627417 /nfs/dbraw/zinc/62/74/17/572627417.db2.gz OVKGDHCCGIWARN-HTQZYQBOSA-N 0 0 166.220 1.597 10 30 ADEERN C#C[C@@H](C)Oc1ccc(C=O)o1 235268042 572625440 /nfs/dbraw/zinc/62/54/40/572625440.db2.gz OZZRNHUHWWPQEQ-SSDOTTSWSA-N 0 0 164.160 1.493 10 30 ADEERN C=CC[N@H+](C1CC1)[C@H]1C[C@H]1CO 308077480 572625503 /nfs/dbraw/zinc/62/55/03/572625503.db2.gz GNFPBIMZJKBHGZ-WPRPVWTQSA-N 0 0 167.252 1.018 10 30 ADEERN C[C@H]1CN([C@@H](C)C#N)C[C@@H](C)O1 47915451 572625509 /nfs/dbraw/zinc/62/55/09/572625509.db2.gz HGOXJKBHAQJCKL-XHNCKOQMSA-N 0 0 168.240 1.008 10 30 ADEERN CSCC(=O)O[C@@H](C#N)C1CC1 308077412 572625569 /nfs/dbraw/zinc/62/55/69/572625569.db2.gz DLSMXYPIOYKSRI-ZETCQYMHSA-N 0 0 185.248 1.195 10 30 ADEERN C[C@H](C#N)OC(=O)c1ccc(N)cc1 47873884 572625521 /nfs/dbraw/zinc/62/55/21/572625521.db2.gz XJEOINJCNUSZFJ-SSDOTTSWSA-N 0 0 190.202 1.338 10 30 ADEERN C[C@H](C#N)c1ccn2ccnc2n1 74310170 572625540 /nfs/dbraw/zinc/62/55/40/572625540.db2.gz GKYIIAKPWNHVRF-SSDOTTSWSA-N 0 0 172.191 1.356 10 30 ADEERN C[C@H](O)C#CC[C@H]1CCCC1=O 196842382 572625649 /nfs/dbraw/zinc/62/56/49/572625649.db2.gz RWGQUVTTXSKEIG-IUCAKERBSA-N 0 0 166.220 1.130 10 30 ADEERN CCc1cc2ncc(C#N)cn2n1 74310172 572625681 /nfs/dbraw/zinc/62/56/81/572625681.db2.gz XHDMTQFEIHXPMU-UHFFFAOYSA-N 0 0 172.191 1.163 10 30 ADEERN N#C[C@]1(NCC2CC2)CCCOC1 70015805 572625692 /nfs/dbraw/zinc/62/56/92/572625692.db2.gz TZZVHAPMSMBJBK-SNVBAGLBSA-N 0 0 180.251 1.059 10 30 ADEERN Cn1ccc(-c2n[nH]cc2C#N)c1 74310165 572625694 /nfs/dbraw/zinc/62/56/94/572625694.db2.gz OXDUPXWAIOTUSK-UHFFFAOYSA-N 0 0 172.191 1.287 10 30 ADEERN C=CCc1noc([C@@H]2C[C@@H]2C)n1 306443817 572625707 /nfs/dbraw/zinc/62/57/07/572625707.db2.gz NNTSSNGSVLPBLX-NKWVEPMBSA-N 0 0 164.208 1.922 10 30 ADEERN C=CC[C@@H]1NC(=O)[C@H]1[C@H](C)F 306419983 572625715 /nfs/dbraw/zinc/62/57/15/572625715.db2.gz YNCOLAVVOLZTLN-ACZMJKKPSA-N 0 0 157.188 1.035 10 30 ADEERN Cc1ncc2c(C#N)c(C)oc2n1 74309774 572625770 /nfs/dbraw/zinc/62/57/70/572625770.db2.gz BTOSLIXJYCFHJW-UHFFFAOYSA-N 0 0 173.175 1.711 10 30 ADEERN C[C@@H](C#N)Oc1cccc([N+](=O)[O-])c1 47915201 572625790 /nfs/dbraw/zinc/62/57/90/572625790.db2.gz PKVOKBNQOPYHLN-ZETCQYMHSA-N 0 0 192.174 1.886 10 30 ADEERN C=C[C@H](CO)c1ccccc1OC 238365621 572625809 /nfs/dbraw/zinc/62/58/09/572625809.db2.gz SYNIIGQMOUHEJY-SECBINFHSA-N 0 0 178.231 1.957 10 30 ADEERN C=C(C)C(=O)CC#N 196859661 572625849 /nfs/dbraw/zinc/62/58/49/572625849.db2.gz AAOOBZLVEUAFSH-UHFFFAOYSA-N 0 0 109.128 1.045 10 30 ADEERN C=CCCCNC(=O)C(F)(F)Cl 308078214 572625869 /nfs/dbraw/zinc/62/58/69/572625869.db2.gz HAMWYNITOLIVSW-UHFFFAOYSA-N 0 0 197.612 1.900 10 30 ADEERN C=C(Cl)CNC(=O)[C@H](C)COC 308077474 572625890 /nfs/dbraw/zinc/62/58/90/572625890.db2.gz GMTIISFYTMFXRM-ZCFIWIBFSA-N 0 0 191.658 1.138 10 30 ADEERN C=C[C@@H](C)[C@@](C)(O)C(C)=O 196858194 572625897 /nfs/dbraw/zinc/62/58/97/572625897.db2.gz GFCIXBHXDNCHNZ-HTRCEHHLSA-N 0 0 142.198 1.149 10 30 ADEERN C[C@H](C#N)Oc1cccc(C#N)c1 47874180 572625947 /nfs/dbraw/zinc/62/59/47/572625947.db2.gz RJMATCGZFTUPSL-MRVPVSSYSA-N 0 0 172.187 1.849 10 30 ADEERN O=CCc1ccc([N+](=O)[O-])cc1Cl 115465333 572625951 /nfs/dbraw/zinc/62/59/51/572625951.db2.gz ZXDHLPYVNXPGTK-UHFFFAOYSA-N 0 0 199.593 1.990 10 30 ADEERN C=C(Cl)CNC(=O)[C@@H](C)COC 308077473 572625954 /nfs/dbraw/zinc/62/59/54/572625954.db2.gz GMTIISFYTMFXRM-LURJTMIESA-N 0 0 191.658 1.138 10 30 ADEERN C#CCON[C@H]1CCS[C@H]1C 307693769 572627435 /nfs/dbraw/zinc/62/74/35/572627435.db2.gz UXWGAEGPZCMTHB-YUMQZZPRSA-N 0 0 171.265 1.035 10 30 ADEERN C=C(C)[C@H](O)C(C)(C)C(=O)OC 238365624 572625955 /nfs/dbraw/zinc/62/59/55/572625955.db2.gz KWGBYISLJGOAIS-ZETCQYMHSA-N 0 0 172.224 1.123 10 30 ADEERN C[C@@H](C#N)Oc1ccccc1C(N)=O 47874091 572625963 /nfs/dbraw/zinc/62/59/63/572625963.db2.gz XNYXGHAZVFLETO-ZETCQYMHSA-N 0 0 190.202 1.076 10 30 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185.226 1.810 10 30 ADEERN C[C@@H](C#N)c1cnn2ccccc12 115762331 572630493 /nfs/dbraw/zinc/63/04/93/572630493.db2.gz ITWIUIFLJZUXSR-QMMMGPOBSA-N 0 0 171.203 1.961 10 30 ADEERN Cc1nnc(C(C)(C)C)c(C#N)n1 74307934 572630522 /nfs/dbraw/zinc/63/05/22/572630522.db2.gz JLKFLSAEFIPGME-UHFFFAOYSA-N 0 0 176.223 1.349 10 30 ADEERN CC#C[C@H](O)c1ncc(C)s1 307651217 572630525 /nfs/dbraw/zinc/63/05/25/572630525.db2.gz LNHBDRNNGMYHTR-ZETCQYMHSA-N 0 0 167.233 1.508 10 30 ADEERN CCC[C@@H](C)N1C[C@H](C#N)CC1=O 70051557 572631857 /nfs/dbraw/zinc/63/18/57/572631857.db2.gz PKGTXIITFSQUNE-BDAKNGLRSA-N 0 0 180.251 1.547 10 30 ADEERN Cc1sc2cncnc2c1C#N 74308679 572630533 /nfs/dbraw/zinc/63/05/33/572630533.db2.gz AESANFTYEGDKII-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN C#CCCC(=O)N[C@@H]1CC[C@@H](C)C1 235269574 572630541 /nfs/dbraw/zinc/63/05/41/572630541.db2.gz DJIVFEIKJBVZPT-NXEZZACHSA-N 0 0 179.263 1.705 10 30 ADEERN Cc1cc2c([nH]1)[C@@H](CC#N)NCC2 74308551 572630563 /nfs/dbraw/zinc/63/05/63/572630563.db2.gz BRESPUJVLBWMMC-SECBINFHSA-N 0 0 175.235 1.424 10 30 ADEERN CC#C[C@@H](O)C/C=C/C 306484432 572630578 /nfs/dbraw/zinc/63/05/78/572630578.db2.gz RIKUVAXHVCBIKC-RYEJSQLPSA-N 0 0 124.183 1.337 10 30 ADEERN Cc1sc2ncncc2c1C#N 74308680 572630582 /nfs/dbraw/zinc/63/05/82/572630582.db2.gz XZBMZWZQEFVETL-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN C[C@H](C#N)c1cnn2ccccc12 115762333 572630584 /nfs/dbraw/zinc/63/05/84/572630584.db2.gz ITWIUIFLJZUXSR-MRVPVSSYSA-N 0 0 171.203 1.961 10 30 ADEERN C=C(CO)[C@H]1CC[C@@](C)(O)CC1 306455051 572630592 /nfs/dbraw/zinc/63/05/92/572630592.db2.gz ABXQUIALISUWHJ-AOOOYVTPSA-N 0 0 170.252 1.476 10 30 ADEERN CCC(CC)N1C[C@@H](C#N)CC1=O 70051503 572630624 /nfs/dbraw/zinc/63/06/24/572630624.db2.gz IPYOORQZQDHACE-MRVPVSSYSA-N 0 0 180.251 1.547 10 30 ADEERN CCc1ncnc([C@H](C)C#N)c1C 74308598 572630629 /nfs/dbraw/zinc/63/06/29/572630629.db2.gz MXFVUUOUSYPDIY-SSDOTTSWSA-N 0 0 175.235 1.975 10 30 ADEERN C#CCS[C@H](C)COC 306483489 572630674 /nfs/dbraw/zinc/63/06/74/572630674.db2.gz PMFFBVIZJBJHMP-SSDOTTSWSA-N 0 0 144.239 1.388 10 30 ADEERN C=CC[C@@H](C=C=CCO)COC 238372115 572630683 /nfs/dbraw/zinc/63/06/83/572630683.db2.gz SRSJGPZCIXBHIK-IGHZZROLSA-N 0 0 168.236 1.529 10 30 ADEERN N#Cc1c[nH]c(C2CCOCC2)c1 74308065 572631722 /nfs/dbraw/zinc/63/17/22/572631722.db2.gz UTNZVQZQKJCYIX-UHFFFAOYSA-N 0 0 176.219 1.780 10 30 ADEERN C#C[C@H](O)C1(CC)CCC1 115866717 572630713 /nfs/dbraw/zinc/63/07/13/572630713.db2.gz XQTLKZOCQSXHAK-QMMMGPOBSA-N 0 0 138.210 1.561 10 30 ADEERN COc1ccccc1[C@@H](O)[C@H](C)C=O 238367146 572630726 /nfs/dbraw/zinc/63/07/26/572630726.db2.gz FVRWYEKRZCIXFQ-KCJUWKMLSA-N 0 0 194.230 1.564 10 30 ADEERN C=C[C@@H]1CC(=C)C[C@@H](CCO)O1 306447795 572630731 /nfs/dbraw/zinc/63/07/31/572630731.db2.gz UYZJDKKJCYWIKF-NXEZZACHSA-N 0 0 168.236 1.659 10 30 ADEERN C=C(C)[C@@H]1C[C@@](C)(OC)O[C@@H]1CO 306454817 572630829 /nfs/dbraw/zinc/63/08/29/572630829.db2.gz MECJMQPYMFFKEM-AEJSXWLSSA-N 0 0 186.251 1.323 10 30 ADEERN C=C[C@H](O)C(C)(C)OC(C)C 307681183 572630843 /nfs/dbraw/zinc/63/08/43/572630843.db2.gz WYTKZRZIFPVLLL-QMMMGPOBSA-N 0 0 158.241 1.737 10 30 ADEERN C[C@H]1CCc2n[nH]c(CC#N)c2C1 74308603 572630896 /nfs/dbraw/zinc/63/08/96/572630896.db2.gz AOJWVBXROBSRTE-ZETCQYMHSA-N 0 0 175.235 1.601 10 30 ADEERN C[C@@H]1CC(C)(C)C[C@]1(C#N)NCCO 235269347 572630912 /nfs/dbraw/zinc/63/09/12/572630912.db2.gz TYBUDQHDFJCQFL-MWLCHTKSSA-N 0 0 196.294 1.287 10 30 ADEERN C[C@H](C#N)c1cc(N(C)C)ncn1 74308014 572630931 /nfs/dbraw/zinc/63/09/31/572630931.db2.gz PFJOIAGMXBYOOZ-SSDOTTSWSA-N 0 0 176.223 1.170 10 30 ADEERN Cc1nnc2scc(C#N)c2n1 74308137 572630941 /nfs/dbraw/zinc/63/09/41/572630941.db2.gz HDEQBGBGJAVCCA-UHFFFAOYSA-N 0 0 176.204 1.266 10 30 ADEERN CCC[C@@H](C)N1C[C@@H](C#N)CC1=O 70051562 572630955 /nfs/dbraw/zinc/63/09/55/572630955.db2.gz PKGTXIITFSQUNE-RKDXNWHRSA-N 0 0 180.251 1.547 10 30 ADEERN C[C@H](C=O)Sc1nnc(C2CC2)[nH]1 714115165 572631004 /nfs/dbraw/zinc/63/10/04/572631004.db2.gz 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/nfs/dbraw/zinc/63/12/35/572631235.db2.gz DHHFWSOCXJJOCH-NXEZZACHSA-N 0 0 194.278 1.793 10 30 ADEERN C=C[C@@H]1C[C@H]1C[C@@H](C)O 306482733 572631237 /nfs/dbraw/zinc/63/12/37/572631237.db2.gz NDRKMKJEDMXWBJ-BWZBUEFSSA-N 0 0 126.199 1.579 10 30 ADEERN C#CCN(C#N)c1cccc(F)c1 306449556 572631268 /nfs/dbraw/zinc/63/12/68/572631268.db2.gz ARKDGHABODSCLV-UHFFFAOYSA-N 0 0 174.178 1.746 10 30 ADEERN N#Cc1cncn1-c1nccs1 74308135 572631288 /nfs/dbraw/zinc/63/12/88/572631288.db2.gz LGUPNZLRWVOTEN-UHFFFAOYSA-N 0 0 176.204 1.200 10 30 ADEERN Cc1cc(CC=O)nc(C2CC2)n1 74308070 572631294 /nfs/dbraw/zinc/63/12/94/572631294.db2.gz BMFLVKUPQDFMLI-UHFFFAOYSA-N 0 0 176.219 1.404 10 30 ADEERN CC#CCN1CC[C@@H](C)C(F)(F)C1 306435997 572631302 /nfs/dbraw/zinc/63/13/02/572631302.db2.gz GAQYYLLDFOUQCX-SECBINFHSA-N 0 0 187.233 1.987 10 30 ADEERN Cc1cc(C(=O)[C@H](C)C#N)c(C)[nH]1 74308105 572631351 /nfs/dbraw/zinc/63/13/51/572631351.db2.gz PTFCDZHPCSZRAD-ZCFIWIBFSA-N 0 0 176.219 1.974 10 30 ADEERN C#CC(=O)Oc1ccccc1Cl 306403569 572631379 /nfs/dbraw/zinc/63/13/79/572631379.db2.gz GHJOTWBHMSBKKT-UHFFFAOYSA-N 0 0 180.590 1.879 10 30 ADEERN COC1=CC(=O)[C@H](CCC(C)C)[C@H]1O 238372564 572632477 /nfs/dbraw/zinc/63/24/77/572632477.db2.gz GUMCZRKJGDEVIW-GZMMTYOYSA-N 0 0 198.262 1.513 10 30 ADEERN C#C[C@H](O)[C@H]1CC=CC[C@H]1C 306429770 572631392 /nfs/dbraw/zinc/63/13/92/572631392.db2.gz HERXEQMUNNQCLL-UTLUCORTSA-N 0 0 150.221 1.583 10 30 ADEERN C[C@H](C1CC1)N1C[C@H](C#N)CC1=O 70051598 572631453 /nfs/dbraw/zinc/63/14/53/572631453.db2.gz WAWWTENJFPLDAI-SFYZADRCSA-N 0 0 178.235 1.157 10 30 ADEERN C=C[C@@H]1O[C@@H](C=C)O[C@@H]1C=C 306471003 572631456 /nfs/dbraw/zinc/63/14/56/572631456.db2.gz YMMIRJGHLJAYIC-BRPSZJMVSA-N 0 0 152.193 1.655 10 30 ADEERN CCc1ncnc([C@@H](C)C#N)c1C 74308596 572632767 /nfs/dbraw/zinc/63/27/67/572632767.db2.gz MXFVUUOUSYPDIY-ZETCQYMHSA-N 0 0 175.235 1.975 10 30 ADEERN C#CC(=O)N1CCc2sccc2C1 306424054 572631472 /nfs/dbraw/zinc/63/14/72/572631472.db2.gz BZAGZZLKBOXFGI-UHFFFAOYSA-N 0 0 191.255 1.266 10 30 ADEERN C=C[C@H](O)C(C)(C)[C@@H](O)C=C 307661462 572631499 /nfs/dbraw/zinc/63/14/99/572631499.db2.gz VGLIOIMNTIZMFU-YUMQZZPRSA-N 0 0 156.225 1.106 10 30 ADEERN CC#C[C@@]1(O)CCC(C)(C)C1 306430725 572631502 /nfs/dbraw/zinc/63/15/02/572631502.db2.gz FHTGCACWDKKEKR-SNVBAGLBSA-N 0 0 152.237 1.951 10 30 ADEERN C=C1CC[C@H](O)[C@H]2CCCC[C@@]12O 306478631 572631507 /nfs/dbraw/zinc/63/15/07/572631507.db2.gz LDPPGPDOBZEKOX-OUAUKWLOSA-N 0 0 182.263 1.619 10 30 ADEERN N#CCCN[C@@H]1COc2ccccc21 70068919 572631543 /nfs/dbraw/zinc/63/15/43/572631543.db2.gz BIWUDWRCAZUEMC-SNVBAGLBSA-N 0 0 188.230 1.623 10 30 ADEERN C[C@@H](C1CC1)N1C[C@@H](C#N)CC1=O 70051600 572631604 /nfs/dbraw/zinc/63/16/04/572631604.db2.gz WAWWTENJFPLDAI-JGVFFNPUSA-N 0 0 178.235 1.157 10 30 ADEERN C#CCCC(=O)N1CC[C@@](C)(F)C1 306422224 572631705 /nfs/dbraw/zinc/63/17/05/572631705.db2.gz ANJQHGZOIZGECZ-SNVBAGLBSA-N 0 0 183.226 1.360 10 30 ADEERN CC#CC(=O)N1CC[C@@H](C)[C@@H](F)C1 306485733 572632904 /nfs/dbraw/zinc/63/29/04/572632904.db2.gz HTLNGVAABKDJMY-BDAKNGLRSA-N 0 0 183.226 1.216 10 30 ADEERN C[C@@H](CC[C@@H](C)C=O)CC(=O)N(C)C 238372079 572631731 /nfs/dbraw/zinc/63/17/31/572631731.db2.gz QLRUFSXMKBQKNI-VHSXEESVSA-N 0 0 199.294 1.716 10 30 ADEERN C[C@@H](C#N)c1cc(N(C)C)ncn1 74308012 572631775 /nfs/dbraw/zinc/63/17/75/572631775.db2.gz PFJOIAGMXBYOOZ-ZETCQYMHSA-N 0 0 176.223 1.170 10 30 ADEERN CO[C@@H]1CCCC[C@@]1(C#N)N(C)C 234778936 572631810 /nfs/dbraw/zinc/63/18/10/572631810.db2.gz VISKHJBLPPMAQY-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN Cc1[nH]cc2c1[C@@H](CC#N)NCC2 74308558 572631839 /nfs/dbraw/zinc/63/18/39/572631839.db2.gz BVFCJTOGMGFGGX-SECBINFHSA-N 0 0 175.235 1.424 10 30 ADEERN C#C[C@](C)(O)[C@H]1C[C@H]1C 306487424 572631845 /nfs/dbraw/zinc/63/18/45/572631845.db2.gz PNQCUVLHXMLPBT-CSMHCCOUSA-N 0 0 124.183 1.027 10 30 ADEERN C[C@@H](S)C(=O)NC(C)(C)C1CC1 235269203 572631886 /nfs/dbraw/zinc/63/18/86/572631886.db2.gz IWZCTBPUFOEOKN-ZCFIWIBFSA-N 0 0 187.308 1.610 10 30 ADEERN Cc1[nH]cc2c1[C@H](CC#N)NCC2 74308559 572631888 /nfs/dbraw/zinc/63/18/88/572631888.db2.gz BVFCJTOGMGFGGX-VIFPVBQESA-N 0 0 175.235 1.424 10 30 ADEERN CCC[C@H](C)N1C[C@@H](C#N)CC1=O 70051564 572631928 /nfs/dbraw/zinc/63/19/28/572631928.db2.gz PKGTXIITFSQUNE-DTWKUNHWSA-N 0 0 180.251 1.547 10 30 ADEERN C=C[C@@H](O)[C@H](OC)C(C)(C)C 307652499 572631983 /nfs/dbraw/zinc/63/19/83/572631983.db2.gz JZAKWBXMBOFCNM-SFYZADRCSA-N 0 0 158.241 1.594 10 30 ADEERN CCc1nc(C)nc(CC#N)c1C 74308594 572632057 /nfs/dbraw/zinc/63/20/57/572632057.db2.gz DVJYPPLAUSVTCT-UHFFFAOYSA-N 0 0 175.235 1.722 10 30 ADEERN C=C[C@H](O)[C@H]1C(=O)CCC[C@H]1CC 307697074 572632071 /nfs/dbraw/zinc/63/20/71/572632071.db2.gz LJRVZHKLXANECS-YWVKMMECSA-N 0 0 182.263 1.929 10 30 ADEERN C#CCCS[C@H](C)COC 307679822 572632103 /nfs/dbraw/zinc/63/21/03/572632103.db2.gz NMCQGAWTZYOBTH-MRVPVSSYSA-N 0 0 158.266 1.778 10 30 ADEERN C[C@H](C1CC1)N1C[C@@H](C#N)CC1=O 70051602 572632133 /nfs/dbraw/zinc/63/21/33/572632133.db2.gz WAWWTENJFPLDAI-HTQZYQBOSA-N 0 0 178.235 1.157 10 30 ADEERN Cc1nnc(CC(C)C)nc1C#N 74307926 572632174 /nfs/dbraw/zinc/63/21/74/572632174.db2.gz UWGLBTPTJSOXEW-UHFFFAOYSA-N 0 0 176.223 1.250 10 30 ADEERN C#CCCC(=O)Nc1cc(C)on1 307633561 572632206 /nfs/dbraw/zinc/63/22/06/572632206.db2.gz RICAULJDYCAKCE-UHFFFAOYSA-N 0 0 178.191 1.335 10 30 ADEERN CCN(CC)C(=O)C#CC1CCC1 307607137 572632922 /nfs/dbraw/zinc/63/29/22/572632922.db2.gz BGDRPYGTVMSWRI-UHFFFAOYSA-N 0 0 179.263 1.658 10 30 ADEERN Cc1nnc(C(C)(C)C)nc1C#N 74307932 572632223 /nfs/dbraw/zinc/63/22/23/572632223.db2.gz AQBSBJCXDSNRGA-UHFFFAOYSA-N 0 0 176.223 1.349 10 30 ADEERN C[C@@H](C1CC1)N1C[C@H](C#N)CC1=O 70051597 572632251 /nfs/dbraw/zinc/63/22/51/572632251.db2.gz WAWWTENJFPLDAI-YUMQZZPRSA-N 0 0 178.235 1.157 10 30 ADEERN C#CCCN[C@@H](C)C(F)(F)F 307656276 572632306 /nfs/dbraw/zinc/63/23/06/572632306.db2.gz QANQCVOYQXCCMQ-LURJTMIESA-N 0 0 165.158 1.550 10 30 ADEERN C=C1CC[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O 306458369 572632313 /nfs/dbraw/zinc/63/23/13/572632313.db2.gz YYYCHTPBEMJHOU-YIZRAAEISA-N 0 0 184.235 1.217 10 30 ADEERN C#C/C=C/[C@@H]1CCC[C@@H](O)C1 306461415 572632348 /nfs/dbraw/zinc/63/23/48/572632348.db2.gz IUDNDSBOMHFOEE-OTIHIVFHSA-N 0 0 150.221 1.727 10 30 ADEERN Cc1nc(CC#N)cnc1C(C)C 74308564 572632382 /nfs/dbraw/zinc/63/23/82/572632382.db2.gz CFMDEROHVHFXNU-UHFFFAOYSA-N 0 0 175.235 1.975 10 30 ADEERN CC[C@@H](C(C)C)N1C[C@H](C#N)CC1=O 70051788 572632387 /nfs/dbraw/zinc/63/23/87/572632387.db2.gz DHHFWSOCXJJOCH-UWVGGRQHSA-N 0 0 194.278 1.793 10 30 ADEERN Cc1cc2c([nH]1)[C@H](CC#N)NCC2 74308550 572632411 /nfs/dbraw/zinc/63/24/11/572632411.db2.gz BRESPUJVLBWMMC-VIFPVBQESA-N 0 0 175.235 1.424 10 30 ADEERN C=C(Br)CN(C)C#N 306496923 572632464 /nfs/dbraw/zinc/63/24/64/572632464.db2.gz FPHSXYVHBJGFBY-UHFFFAOYSA-N 0 0 175.029 1.308 10 30 ADEERN C#Cc1[nH]c2ccccc2c1CO 307662341 572632524 /nfs/dbraw/zinc/63/25/24/572632524.db2.gz XQJXWAPFXFHJMO-UHFFFAOYSA-N 0 0 171.199 1.642 10 30 ADEERN C#C[C@@](C)(CO)[C@@H](C)C(=C)C 306400571 572632563 /nfs/dbraw/zinc/63/25/63/572632563.db2.gz LMSYNBIMUGBRCC-UWVGGRQHSA-N 0 0 152.237 1.830 10 30 ADEERN C#CC[C@@H](CCC)C(=O)OCC 115834597 572632566 /nfs/dbraw/zinc/63/25/66/572632566.db2.gz SJNYBCMDWSPILM-VIFPVBQESA-N 0 0 168.236 1.989 10 30 ADEERN CC(C)n1c(C#N)nc2c1CCC2 74308554 572632575 /nfs/dbraw/zinc/63/25/75/572632575.db2.gz FBBUDZIBJYUFJS-UHFFFAOYSA-N 0 0 175.235 1.824 10 30 ADEERN COCCc1cc(C)c(C#N)cn1 74308126 572632938 /nfs/dbraw/zinc/63/29/38/572632938.db2.gz XFYOAXRQEFUJDM-UHFFFAOYSA-N 0 0 176.219 1.451 10 30 ADEERN C[C@H]1CCC[C@H](C#N)C1=O 104837707 572632643 /nfs/dbraw/zinc/63/26/43/572632643.db2.gz PDFGEJRKAZRWSO-NKWVEPMBSA-N 0 0 137.182 1.515 10 30 ADEERN CC(C)(C)c1nccc(CC#N)n1 74308545 572632943 /nfs/dbraw/zinc/63/29/43/572632943.db2.gz MTNPWKOXADOTCG-UHFFFAOYSA-N 0 0 175.235 1.840 10 30 ADEERN C[C@H](C#N)c1nnc2n1CCCC2 74307994 572632684 /nfs/dbraw/zinc/63/26/84/572632684.db2.gz OHCCHLXNKMYNGG-SSDOTTSWSA-N 0 0 176.223 1.241 10 30 ADEERN CCc1ncc([C@H](C)C#N)nc1C 74308568 572632692 /nfs/dbraw/zinc/63/26/92/572632692.db2.gz YRVBXXHPHPVBFO-SSDOTTSWSA-N 0 0 175.235 1.975 10 30 ADEERN C=C[C@]1(C)CCCC(=O)[C@@H]1O 207689659 572632700 /nfs/dbraw/zinc/63/27/00/572632700.db2.gz DPAUSDIHKILJGT-DTWKUNHWSA-N 0 0 154.209 1.293 10 30 ADEERN CCC[C@H](CC)N1C[C@H](C#N)CC1=O 70051635 572632702 /nfs/dbraw/zinc/63/27/02/572632702.db2.gz CYWFLDATPOXVLG-UWVGGRQHSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@H]1CCC[C@@H](C#N)C1=O 104837715 572632715 /nfs/dbraw/zinc/63/27/15/572632715.db2.gz PDFGEJRKAZRWSO-BQBZGAKWSA-N 0 0 137.182 1.515 10 30 ADEERN C=CCNC(=O)[C@@H]1CC[C@H](F)C1 306403468 572632723 /nfs/dbraw/zinc/63/27/23/572632723.db2.gz SKLRYGAFFWOFSN-SFYZADRCSA-N 0 0 171.215 1.427 10 30 ADEERN Cc1occ2c1CCN[C@@H]2CC#N 74308067 572632740 /nfs/dbraw/zinc/63/27/40/572632740.db2.gz DAQBYBKNCMQRPE-SNVBAGLBSA-N 0 0 176.219 1.689 10 30 ADEERN C#C[C@@H](C)CC[C@@H](O)C#CC 306432238 572632752 /nfs/dbraw/zinc/63/27/52/572632752.db2.gz ZGPYCHIQNSAKQO-ZJUUUORDSA-N 0 0 150.221 1.420 10 30 ADEERN CC#CC[C@@H](NN)c1sccc1F 306408058 572632756 /nfs/dbraw/zinc/63/27/56/572632756.db2.gz GWNAZPTWWDHNST-MRVPVSSYSA-N 0 0 198.266 1.805 10 30 ADEERN C=C(C)CCNC(=O)C(=C)Cl 307638410 572632778 /nfs/dbraw/zinc/63/27/78/572632778.db2.gz AHNHZIGNHFNFNF-UHFFFAOYSA-N 0 0 173.643 1.821 10 30 ADEERN C#Cc1ccnn1CCCF 306463348 572632794 /nfs/dbraw/zinc/63/27/94/572632794.db2.gz LMXXFQWWPFYWCS-UHFFFAOYSA-N 0 0 152.172 1.224 10 30 ADEERN C#CCCCN1C(=O)CSC1=O 306499487 572632798 /nfs/dbraw/zinc/63/27/98/572632798.db2.gz WAVXTSGBYHEUQX-UHFFFAOYSA-N 0 0 183.232 1.095 10 30 ADEERN CCC(CC)N1C[C@H](C#N)CC1=O 70051500 572632873 /nfs/dbraw/zinc/63/28/73/572632873.db2.gz IPYOORQZQDHACE-QMMMGPOBSA-N 0 0 180.251 1.547 10 30 ADEERN CC(C)(C)CN1C[C@H](C#N)CC1=O 70051761 572632889 /nfs/dbraw/zinc/63/28/89/572632889.db2.gz JWCBGEDCVUZRFZ-QMMMGPOBSA-N 0 0 180.251 1.405 10 30 ADEERN CC(C)(C)CN1C[C@@H](C#N)CC1=O 70051764 572633047 /nfs/dbraw/zinc/63/30/47/572633047.db2.gz JWCBGEDCVUZRFZ-MRVPVSSYSA-N 0 0 180.251 1.405 10 30 ADEERN COC1=C(CCC(C)C)C(=O)C[C@@H]1O 238367826 572633064 /nfs/dbraw/zinc/63/30/64/572633064.db2.gz DXQDNAPZHDHGIM-JTQLQIEISA-N 0 0 198.262 1.657 10 30 ADEERN COc1ccc(C=NN)cc1C 388409784 572633078 /nfs/dbraw/zinc/63/30/78/572633078.db2.gz WWFDBOXXVWGKIT-UHFFFAOYSA-N 0 0 164.208 1.296 10 30 ADEERN C=C(C)[C@H](O)CC[C@H](C)OC=O 238372613 572633085 /nfs/dbraw/zinc/63/30/85/572633085.db2.gz VITYZBDXHKZBAZ-DTWKUNHWSA-N 0 0 172.224 1.265 10 30 ADEERN C=C[C@@]1(O)CCC2=C[C@H](O)CC[C@]21C 307677748 572633213 /nfs/dbraw/zinc/63/32/13/572633213.db2.gz JHWZTRSMPJWDLI-IJLUTSLNSA-N 0 0 194.274 1.785 10 30 ADEERN C=CCC[C@@H](C#CCCC=O)OC 238376518 572637038 /nfs/dbraw/zinc/63/70/38/572637038.db2.gz IOXYIKGJFBMRNZ-NSHDSACASA-N 0 0 180.247 1.950 10 30 ADEERN C=CCNC(=O)[C@H]1CC[C@H](F)C1 306403469 572633242 /nfs/dbraw/zinc/63/32/42/572633242.db2.gz SKLRYGAFFWOFSN-YUMQZZPRSA-N 0 0 171.215 1.427 10 30 ADEERN C#CCC[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 307631293 572633249 /nfs/dbraw/zinc/63/32/49/572633249.db2.gz ZSYUNKOTLBVLNG-UWVGGRQHSA-N 0 0 195.262 1.052 10 30 ADEERN C#CCCOc1ccnc(C)c1 306480249 572633261 /nfs/dbraw/zinc/63/32/61/572633261.db2.gz FMNOHBGZBZAKSP-UHFFFAOYSA-N 0 0 161.204 1.792 10 30 ADEERN C#CC[C@H](CCCC=O)OC 238376727 572637080 /nfs/dbraw/zinc/63/70/80/572637080.db2.gz HZIQSDZFTNVAGS-SECBINFHSA-N 0 0 154.209 1.394 10 30 ADEERN CC#CCOC(=O)[C@H]1CC1(C)C 306479714 572633340 /nfs/dbraw/zinc/63/33/40/572633340.db2.gz DXZOFWFPURJWFS-MRVPVSSYSA-N 0 0 166.220 1.599 10 30 ADEERN C=CC[C@H]1COC(C)(C)[C@H]1O 306412092 572633353 /nfs/dbraw/zinc/63/33/53/572633353.db2.gz PGLHXFYAGHTTMX-YUMQZZPRSA-N 0 0 156.225 1.348 10 30 ADEERN C#COc1ccsc1C=O 307626986 572633306 /nfs/dbraw/zinc/63/33/06/572633306.db2.gz RCLMEIBMEFTJOA-UHFFFAOYSA-N 0 0 152.174 1.530 10 30 ADEERN COC1=CC(=O)[C@H](CCC(C)C)[C@@H]1O 238372548 572633310 /nfs/dbraw/zinc/63/33/10/572633310.db2.gz GUMCZRKJGDEVIW-KWQFWETISA-N 0 0 198.262 1.513 10 30 ADEERN CC(=NN)c1ccc(O)cc1F 388411514 572633312 /nfs/dbraw/zinc/63/33/12/572633312.db2.gz YCYUWISQQQERTB-UHFFFAOYSA-N 0 0 168.171 1.214 10 30 ADEERN C=C1CC[C@H](CC(=O)OC)[C@@]1(C)C=O 238369737 572633315 /nfs/dbraw/zinc/63/33/15/572633315.db2.gz IKKHJFNZDCNOQO-KOLCDFICSA-N 0 0 196.246 1.721 10 30 ADEERN C=CCC[C@@H]1O[C@@]1(C)CO 306469839 572633367 /nfs/dbraw/zinc/63/33/67/572633367.db2.gz PRYJRZJYJHDSOD-YUMQZZPRSA-N 0 0 142.198 1.102 10 30 ADEERN Cc1cc2nc(CC#N)cn2n1C 74309153 572633393 /nfs/dbraw/zinc/63/33/93/572633393.db2.gz DLYOJJVOIZJULG-UHFFFAOYSA-N 0 0 174.207 1.047 10 30 ADEERN C[C@H](C#N)c1nnc2n1C[C@@H]1C[C@H]21 74309232 572633403 /nfs/dbraw/zinc/63/34/03/572633403.db2.gz ROKDFPWQHFMSTK-VQVTYTSYSA-N 0 0 174.207 1.022 10 30 ADEERN C#C[C@@](C)(CO)[C@H](C)C(=C)C 306400574 572633461 /nfs/dbraw/zinc/63/34/61/572633461.db2.gz LMSYNBIMUGBRCC-ZJUUUORDSA-N 0 0 152.237 1.830 10 30 ADEERN C=C(C)[C@@H]1O[C@@H](O)C[C@H]1C 306461191 572633407 /nfs/dbraw/zinc/63/34/07/572633407.db2.gz DCAWVVJXCNVCJM-PRJMDXOYSA-N 0 0 142.198 1.306 10 30 ADEERN CCc1nc2n(C)[nH]cc-2c1C#N 74309144 572633409 /nfs/dbraw/zinc/63/34/09/572633409.db2.gz BVRYVVXEYPDDFA-UHFFFAOYSA-N 0 0 174.207 1.335 10 30 ADEERN N#CCc1ncc(-c2cnco2)o1 74309002 572633464 /nfs/dbraw/zinc/63/34/64/572633464.db2.gz URHJFKHJGNKZEH-UHFFFAOYSA-N 0 0 175.147 1.396 10 30 ADEERN C[C@@H]1CCC[C@@H](CNCC#N)C1 235269518 572633425 /nfs/dbraw/zinc/63/34/25/572633425.db2.gz OGJXBDLWIKBIDS-NXEZZACHSA-N 0 0 166.268 1.926 10 30 ADEERN N#CCCN[C@H]1COc2ccccc21 70068920 572633433 /nfs/dbraw/zinc/63/34/33/572633433.db2.gz BIWUDWRCAZUEMC-JTQLQIEISA-N 0 0 188.230 1.623 10 30 ADEERN C=C[C@H]1CC[C@@H](O)C1(F)F 306417172 572633493 /nfs/dbraw/zinc/63/34/93/572633493.db2.gz SQWHTRIVSDYLCP-NTSWFWBYSA-N 0 0 148.152 1.579 10 30 ADEERN CC#C[C@@H](O)c1cccc2c1NCC2 306415666 572633538 /nfs/dbraw/zinc/63/35/38/572633538.db2.gz QJRTUOZGHCKTQR-LLVKDONJSA-N 0 0 187.242 1.711 10 30 ADEERN C=C(CC)C[C@@H]1CO[C@@H](O)C1 306409069 572633587 /nfs/dbraw/zinc/63/35/87/572633587.db2.gz METRUWSXZFSOLD-DTWKUNHWSA-N 0 0 156.225 1.698 10 30 ADEERN COC1=C(CCC(C)C)C(=O)C[C@H]1O 238367844 572633591 /nfs/dbraw/zinc/63/35/91/572633591.db2.gz DXQDNAPZHDHGIM-SNVBAGLBSA-N 0 0 198.262 1.657 10 30 ADEERN COc1cc(N)c2ccc(C#N)cc2n1 238368191 572633600 /nfs/dbraw/zinc/63/36/00/572633600.db2.gz NWTNIWNAMHQRFO-UHFFFAOYSA-N 0 0 199.213 1.697 10 30 ADEERN Cc1oc2c(=O)[nH]cnc2c1C#N 74308996 572633602 /nfs/dbraw/zinc/63/36/02/572633602.db2.gz JOGYQRPCRNHEIK-UHFFFAOYSA-N 0 0 175.147 1.109 10 30 ADEERN C#C[C@H](C)Oc1cc(C)nc(C#N)c1 306497623 572633603 /nfs/dbraw/zinc/63/36/03/572633603.db2.gz BVJCQAVQNWLSJE-VIFPVBQESA-N 0 0 186.214 1.662 10 30 ADEERN C=C(CC)C[C@@H]1CO[C@H](O)C1 306409078 572633612 /nfs/dbraw/zinc/63/36/12/572633612.db2.gz METRUWSXZFSOLD-IUCAKERBSA-N 0 0 156.225 1.698 10 30 ADEERN C=C(C)[C@@H](C)[C@@H](O)CC(=O)OC 238368171 572633623 /nfs/dbraw/zinc/63/36/23/572633623.db2.gz CEIBCFNWJUSYFS-SFYZADRCSA-N 0 0 172.224 1.123 10 30 ADEERN C=C(C)[C@](O)(CC)[C@@H]1CCOC1 306456129 572633638 /nfs/dbraw/zinc/63/36/38/572633638.db2.gz RDBVPAFQCUYYOA-NXEZZACHSA-N 0 0 170.252 1.740 10 30 ADEERN C=C[C@](C)(CO)[C@@H](C)CCO 238369764 572633655 /nfs/dbraw/zinc/63/36/55/572633655.db2.gz SLSVGLQOBAYNDM-DTWKUNHWSA-N 0 0 158.241 1.190 10 30 ADEERN C[C@@H]1CCC[C@](C#N)(OCCO)[C@@H]1C 235271986 572633669 /nfs/dbraw/zinc/63/36/69/572633669.db2.gz YLQJKMOVJJSXEL-GMTAPVOTSA-N 0 0 197.278 1.714 10 30 ADEERN Cc1occc1-c1noc(C#N)n1 74309010 572633682 /nfs/dbraw/zinc/63/36/82/572633682.db2.gz BISGHTGPEVLVRF-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN C=CCc1cccc(OC)c1C(N)=O 238367801 572633698 /nfs/dbraw/zinc/63/36/98/572633698.db2.gz JNBXXMDYGAYBHF-UHFFFAOYSA-N 0 0 191.230 1.523 10 30 ADEERN COC(=O)C#CCC[C@H]1CCC[C@H]1O 306458352 572633701 /nfs/dbraw/zinc/63/37/01/572633701.db2.gz YXIRHTWRXRELJT-VHSXEESVSA-N 0 0 196.246 1.104 10 30 ADEERN Cc1cnc2cc([C@@H](C)C#N)on12 74308823 572635236 /nfs/dbraw/zinc/63/52/36/572635236.db2.gz VNAKJUVSUWQFLZ-LURJTMIESA-N 0 0 175.191 1.863 10 30 ADEERN C#CCCOc1ccncc1 306429386 572633768 /nfs/dbraw/zinc/63/37/68/572633768.db2.gz OTWHFHNSHXXRKZ-UHFFFAOYSA-N 0 0 147.177 1.484 10 30 ADEERN CC#CC(=O)N1[C@@H](C)C[C@@H]1C 307689830 572633810 /nfs/dbraw/zinc/63/38/10/572633810.db2.gz NTPLTHNLOOQYTL-YUMQZZPRSA-N 0 0 151.209 1.019 10 30 ADEERN C=CCOC(=O)O[C@@H](C)CCO 238368880 572633807 /nfs/dbraw/zinc/63/38/07/572633807.db2.gz WJCGNIHZJYLMHQ-ZETCQYMHSA-N 0 0 174.196 1.097 10 30 ADEERN C=CCC[C@H](C)N1CC(F)C1 307630660 572633823 /nfs/dbraw/zinc/63/38/23/572633823.db2.gz WZTCSXOCFTYAAE-QMMMGPOBSA-N 0 0 157.232 1.995 10 30 ADEERN CC#CC[C@@H]1C[C@H](O)[C@@H]2OC[C@@H](C)[C@H]12 307679828 572633837 /nfs/dbraw/zinc/63/38/37/572633837.db2.gz NMLWOLGXDQEIEY-ZIQFBCGOSA-N 0 0 194.274 1.432 10 30 ADEERN C=C(C)[C@@H]1O[C@H](O)C[C@H]1C 306461189 572633846 /nfs/dbraw/zinc/63/38/46/572633846.db2.gz DCAWVVJXCNVCJM-CSMHCCOUSA-N 0 0 142.198 1.306 10 30 ADEERN N#CCc1ccn2c(Cl)cnc2n1 214704061 572633862 /nfs/dbraw/zinc/63/38/62/572633862.db2.gz LMYHGZNUIHAVPT-UHFFFAOYSA-N 0 0 192.609 1.449 10 30 ADEERN C=C[C@H](C)NC(=O)/C=C/CC 307624544 572633864 /nfs/dbraw/zinc/63/38/64/572633864.db2.gz FXLFVGPKYLRLCM-CZEYKFRCSA-N 0 0 153.225 1.643 10 30 ADEERN C#CC[C@H](C)Nc1noc(C2CC2)n1 306421324 572633898 /nfs/dbraw/zinc/63/38/98/572633898.db2.gz ZCUAYMAZDPTWSD-ZETCQYMHSA-N 0 0 191.234 1.771 10 30 ADEERN C=C(C)COC(=O)CC1CC1 307850800 572633908 /nfs/dbraw/zinc/63/39/08/572633908.db2.gz BEXZTSPYESUOJL-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN C=C(C)[C@H](C)[C@@H](O)CC(=O)OC 238367728 572633919 /nfs/dbraw/zinc/63/39/19/572633919.db2.gz CEIBCFNWJUSYFS-YUMQZZPRSA-N 0 0 172.224 1.123 10 30 ADEERN Cc1c[nH]n2cc([C@H](C)C#N)nc12 74309143 572633869 /nfs/dbraw/zinc/63/38/69/572633869.db2.gz QZFHOINOEPSGOD-ZCFIWIBFSA-N 0 0 174.207 1.598 10 30 ADEERN C=C(COC)[C@H](O)C(C)(F)F 307657120 572633876 /nfs/dbraw/zinc/63/38/76/572633876.db2.gz ROVJDTPJIWWCSC-LURJTMIESA-N 0 0 166.167 1.205 10 30 ADEERN N#Cc1[nH]c2ccccc2c1C=NN 256005430 572633958 /nfs/dbraw/zinc/63/39/58/572633958.db2.gz UWBRFJKHMFKBRV-UHFFFAOYSA-N 0 0 184.202 1.332 10 30 ADEERN N#CC1(Cn2ccc(N)n2)CCCC1 405226867 572633977 /nfs/dbraw/zinc/63/39/77/572633977.db2.gz QUMGDHMUTBRPPP-UHFFFAOYSA-N 0 0 190.250 1.549 10 30 ADEERN C[C@@H]1C[C@@H]1c1noc(CCC#N)n1 235274547 572634007 /nfs/dbraw/zinc/63/40/07/572634007.db2.gz KYCJEWDAKPCCRM-RQJHMYQMSA-N 0 0 177.207 1.649 10 30 ADEERN C=C1[C@@H]([C@@H](C)O)[C@H]1C 306461258 572634051 /nfs/dbraw/zinc/63/40/51/572634051.db2.gz FMUNAGHWLLOACZ-RRKCRQDMSA-N 0 0 112.172 1.189 10 30 ADEERN CCN1CCCC1=Nc1ncccn1 256006219 572634062 /nfs/dbraw/zinc/63/40/62/572634062.db2.gz VEHFXPQZMNEVJH-UHFFFAOYSA-N 0 0 190.250 1.622 10 30 ADEERN COCCNN=C1CC[C@@H]1C(C)C 393491940 572634103 /nfs/dbraw/zinc/63/41/03/572634103.db2.gz NKHBYZYJXIOVDK-SECBINFHSA-N 0 0 184.283 1.644 10 30 ADEERN C=C[C@H](CCCO)CCOC 238369687 572634116 /nfs/dbraw/zinc/63/41/16/572634116.db2.gz YWLIQPMZEZTXOT-SECBINFHSA-N 0 0 158.241 1.598 10 30 ADEERN CCc1[nH]c2c(ncn2C)c1C#N 74309148 572634120 /nfs/dbraw/zinc/63/41/20/572634120.db2.gz PKJLSHNVAGUADR-UHFFFAOYSA-N 0 0 174.207 1.335 10 30 ADEERN C=C(C)C[N@@H+](C)/C=C/C(=O)[O-] 307653002 572634127 /nfs/dbraw/zinc/63/41/27/572634127.db2.gz KRPAGRZMPWKTIN-SNAWJCMRSA-N 0 0 155.197 1.093 10 30 ADEERN C[C@@H]1CCC[C@](C#N)(OCCO)C1 235271887 572634161 /nfs/dbraw/zinc/63/41/61/572634161.db2.gz UYYXYLWRXZRMMU-ZJUUUORDSA-N 0 0 183.251 1.468 10 30 ADEERN CC(C)n1cccc1C=NO 256007787 572634194 /nfs/dbraw/zinc/63/41/94/572634194.db2.gz VVHTZKLJRLMKFM-UHFFFAOYSA-N 0 0 152.197 1.877 10 30 ADEERN N#CCc1cnc2ncc(Cl)n2c1 214704270 572634221 /nfs/dbraw/zinc/63/42/21/572634221.db2.gz OTEGNWCSRTUJJR-UHFFFAOYSA-N 0 0 192.609 1.449 10 30 ADEERN C#CC(=O)CC1(COC)CC1 307664997 572634222 /nfs/dbraw/zinc/63/42/22/572634222.db2.gz ZTVUIXPJPANEKF-UHFFFAOYSA-N 0 0 152.193 1.005 10 30 ADEERN CC(C)c1nc2c[nH][nH]c-2c1C#N 74309156 572634266 /nfs/dbraw/zinc/63/42/66/572634266.db2.gz MCXZOMRVTCSECM-UHFFFAOYSA-N 0 0 174.207 1.886 10 30 ADEERN C=CC[C@@H](CC=O)OCSC 238369170 572634281 /nfs/dbraw/zinc/63/42/81/572634281.db2.gz VLDFCXQGTSXZOV-QMMMGPOBSA-N 0 0 174.265 1.857 10 30 ADEERN C#C[C@@]1(C)CCCC[C@H]1O 307687545 572634292 /nfs/dbraw/zinc/63/42/92/572634292.db2.gz DQFPEKKAYQGRSL-BDAKNGLRSA-N 0 0 138.210 1.561 10 30 ADEERN Cc1oc2c(nc(C)n2C)c1C#N 74308817 572634307 /nfs/dbraw/zinc/63/43/07/572634307.db2.gz NOUGQQSRLIHEOE-UHFFFAOYSA-N 0 0 175.191 1.655 10 30 ADEERN Cc1cn2nc(CC#N)c(C)c2[nH]1 74309139 572634311 /nfs/dbraw/zinc/63/43/11/572634311.db2.gz RRTVQAJNYDDIPH-UHFFFAOYSA-N 0 0 174.207 1.345 10 30 ADEERN C#CCOC(=O)c1occc1Cl 306439607 572634324 /nfs/dbraw/zinc/63/43/24/572634324.db2.gz JYWUWYUHZXEQJI-UHFFFAOYSA-N 0 0 184.578 1.723 10 30 ADEERN C=CC[C@@]1(CC)CCO[C@H]1O 306431777 572634334 /nfs/dbraw/zinc/63/43/34/572634334.db2.gz VAKLAZQPWHYHDR-BDAKNGLRSA-N 0 0 156.225 1.698 10 30 ADEERN C=C1CCCN(C(=O)C(F)F)C1 306439827 572634352 /nfs/dbraw/zinc/63/43/52/572634352.db2.gz PDGLWZDXWRYPPX-UHFFFAOYSA-N 0 0 175.178 1.430 10 30 ADEERN C[C@@H](C#N)Oc1ccccc1[N+](=O)[O-] 48102935 572634512 /nfs/dbraw/zinc/63/45/12/572634512.db2.gz DWXMWICEGARGJS-ZETCQYMHSA-N 0 0 192.174 1.886 10 30 ADEERN C=CCc1c(OC)cc[nH]c1=O 306431422 572634373 /nfs/dbraw/zinc/63/43/73/572634373.db2.gz ONJUBBUKVNBZGE-UHFFFAOYSA-N 0 0 165.192 1.524 10 30 ADEERN C#CCN(CC#C)C/C=C/Cl 307613182 572634378 /nfs/dbraw/zinc/63/43/78/572634378.db2.gz LKEKIGAGYSKDHM-AATRIKPKSA-N 0 0 167.639 1.307 10 30 ADEERN C=CC[C@H](CC=O)OCSC 238369365 572634385 /nfs/dbraw/zinc/63/43/85/572634385.db2.gz VLDFCXQGTSXZOV-MRVPVSSYSA-N 0 0 174.265 1.857 10 30 ADEERN C[C@@H](C#N)Oc1ccc([N+](=O)[O-])cc1 48102498 572634400 /nfs/dbraw/zinc/63/44/00/572634400.db2.gz GFNKBQHZQCMWLM-ZETCQYMHSA-N 0 0 192.174 1.886 10 30 ADEERN N#CCc1nc2cccnn2c1Cl 214703618 572634411 /nfs/dbraw/zinc/63/44/11/572634411.db2.gz HPIIUGTZEROTFE-UHFFFAOYSA-N 0 0 192.609 1.449 10 30 ADEERN CC#CCCC[C@H]1C[C@@H]1CO 307658848 572634422 /nfs/dbraw/zinc/63/44/22/572634422.db2.gz SPOVBZCRIRFERJ-VHSXEESVSA-N 0 0 152.237 1.808 10 30 ADEERN C#CC[C@@H](NN)C1(CC)CC1 307645444 572634434 /nfs/dbraw/zinc/63/44/34/572634434.db2.gz YNKOEIKAOODHHR-MRVPVSSYSA-N 0 0 152.241 1.032 10 30 ADEERN Cc1c([C@@H](C)C#N)nn2cc[nH]c12 74309145 572635290 /nfs/dbraw/zinc/63/52/90/572635290.db2.gz BNCOUCZTAIFOOW-LURJTMIESA-N 0 0 174.207 1.598 10 30 ADEERN C=CC[C@@H]1C[C@@H](O)[C@@H](C)O1 307614394 572634514 /nfs/dbraw/zinc/63/45/14/572634514.db2.gz LEPIAPBJBXNORV-BWZBUEFSSA-N 0 0 142.198 1.101 10 30 ADEERN N#Cc1ncnnc1C1CCCC1 74309136 572634528 /nfs/dbraw/zinc/63/45/28/572634528.db2.gz IYJLCWFZWULOMM-UHFFFAOYSA-N 0 0 174.207 1.401 10 30 ADEERN CCc1oc2cnn(C)c2c1C#N 74308829 572634563 /nfs/dbraw/zinc/63/45/63/572634563.db2.gz MZHNKUQOZFJYGV-UHFFFAOYSA-N 0 0 175.191 1.600 10 30 ADEERN C=C1[C@@H]2CC[C@@H]3CC(=O)[C@@H]1[C@@H]32 307632196 572634567 /nfs/dbraw/zinc/63/45/67/572634567.db2.gz PUHRYMXKEZQERR-KDDQHCCQSA-N 0 0 148.205 1.788 10 30 ADEERN CCn1ccc2nc(CC#N)cn21 74309134 572634581 /nfs/dbraw/zinc/63/45/81/572634581.db2.gz HAFXUPRZITXWOR-UHFFFAOYSA-N 0 0 174.207 1.222 10 30 ADEERN COCc1[nH]c2[nH]ccc2c1C#N 74308818 572634586 /nfs/dbraw/zinc/63/45/86/572634586.db2.gz XQZBWOBWKIEEMF-UHFFFAOYSA-N 0 0 175.191 1.514 10 30 ADEERN CCc1[nH]c2nc(C)oc2c1C#N 74308828 572634591 /nfs/dbraw/zinc/63/45/91/572634591.db2.gz MPUXMABPAPZENE-UHFFFAOYSA-N 0 0 175.191 1.898 10 30 ADEERN C=CCC[C@H]1CC[C@@H](CO)O1 307656374 572634628 /nfs/dbraw/zinc/63/46/28/572634628.db2.gz QDWHPVKVKYBBIU-IUCAKERBSA-N 0 0 156.225 1.493 10 30 ADEERN C=CCNc1cccc2c1C[C@H](O)C2 306497663 572634634 /nfs/dbraw/zinc/63/46/34/572634634.db2.gz RXILQIAYEPGHMK-SNVBAGLBSA-N 0 0 189.258 1.744 10 30 ADEERN Cc1oc2nn(C)c(C)c2c1C#N 74308825 572634636 /nfs/dbraw/zinc/63/46/36/572634636.db2.gz HKBNBMLUWWNGAN-UHFFFAOYSA-N 0 0 175.191 1.655 10 30 ADEERN C[C@@H]1CCC[C@](C#N)(OCCO)CC1 235271935 572634648 /nfs/dbraw/zinc/63/46/48/572634648.db2.gz ZLDONBDVFNKHNA-MNOVXSKESA-N 0 0 197.278 1.858 10 30 ADEERN Cc1nc2cc(CC#N)on2c1C 74308814 572634686 /nfs/dbraw/zinc/63/46/86/572634686.db2.gz PVRAHNWGIQBWCN-UHFFFAOYSA-N 0 0 175.191 1.610 10 30 ADEERN N#CCc1c[nH]c(C(F)(F)F)n1 74309017 572634694 /nfs/dbraw/zinc/63/46/94/572634694.db2.gz CDAXZPLIBOKFLN-UHFFFAOYSA-N 0 0 175.113 1.495 10 30 ADEERN CCN=Nc1nc2ccccc2[nH]1 256008006 572634792 /nfs/dbraw/zinc/63/47/92/572634792.db2.gz VYAHNLLJQQPSGV-UHFFFAOYSA-N 0 0 174.207 1.981 10 30 ADEERN C=CCN(C)c1ncnc(C)c1F 307643829 572634853 /nfs/dbraw/zinc/63/48/53/572634853.db2.gz MGWYQIGMMYZRNR-UHFFFAOYSA-N 0 0 181.214 1.546 10 30 ADEERN C=CC[C@@H]1C(=O)C[C@@H]2C[C@H](O)C[C@H]21 306453877 572634875 /nfs/dbraw/zinc/63/48/75/572634875.db2.gz KSBOJOBJGKKBLB-AATLWQCWSA-N 0 0 180.247 1.539 10 30 ADEERN C[C@@H]1CCC[C@H](C#N)C1=O 104837705 572634881 /nfs/dbraw/zinc/63/48/81/572634881.db2.gz PDFGEJRKAZRWSO-RNFRBKRXSA-N 0 0 137.182 1.515 10 30 ADEERN C=CCNC(=O)[C@@H]1CC[C@@H](F)C1 306403466 572635002 /nfs/dbraw/zinc/63/50/02/572635002.db2.gz SKLRYGAFFWOFSN-HTQZYQBOSA-N 0 0 171.215 1.427 10 30 ADEERN C[C@@H](C#N)Sc1nccc(=O)[nH]1 48101657 572635040 /nfs/dbraw/zinc/63/50/40/572635040.db2.gz RFYSZIBVFAABLR-YFKPBYRVSA-N 0 0 181.220 1.186 10 30 ADEERN C=C(C)[C@H](O)CC[C@H](C)CC=O 238372591 572635060 /nfs/dbraw/zinc/63/50/60/572635060.db2.gz OIWIQOKHTBFHFN-VHSXEESVSA-N 0 0 170.252 1.929 10 30 ADEERN C[C@@H](O)[C@@H](C)SCCC=O 235276748 572635120 /nfs/dbraw/zinc/63/51/20/572635120.db2.gz PBQNJVQGPQSBDS-RNFRBKRXSA-N 0 0 162.254 1.078 10 30 ADEERN C#C[C@](C)(CO)[C@H](C)C(=C)C 306400569 572635124 /nfs/dbraw/zinc/63/51/24/572635124.db2.gz LMSYNBIMUGBRCC-NXEZZACHSA-N 0 0 152.237 1.830 10 30 ADEERN N#CCc1nc(C(F)(F)F)c[nH]1 74309016 572635161 /nfs/dbraw/zinc/63/51/61/572635161.db2.gz FSMWPYHWOQYELS-UHFFFAOYSA-N 0 0 175.113 1.495 10 30 ADEERN Cc1oc2c(C)nn(C)c2c1C#N 74308816 572635212 /nfs/dbraw/zinc/63/52/12/572635212.db2.gz WIYXXYLMLVJPAE-UHFFFAOYSA-N 0 0 175.191 1.655 10 30 ADEERN CC(C)C[C@@H](O)[C@@H](C)C#CC(C)(C)O 306441354 572635278 /nfs/dbraw/zinc/63/52/78/572635278.db2.gz OPDRQJBYPMWKCQ-WDEREUQCSA-N 0 0 198.306 1.804 10 30 ADEERN C=C1CCCCC[C@@H](O)[C@H]1O 306405147 572635231 /nfs/dbraw/zinc/63/52/31/572635231.db2.gz VDWZVTWCEMURHL-BDAKNGLRSA-N 0 0 156.225 1.229 10 30 ADEERN C=CCOc1ccncc1C#N 307674128 572635493 /nfs/dbraw/zinc/63/54/93/572635493.db2.gz AQULACGWZRFWRF-UHFFFAOYSA-N 0 0 160.176 1.518 10 30 ADEERN C=C[C@H](C)Nc1cncc(NCC)n1 306499484 572635983 /nfs/dbraw/zinc/63/59/83/572635983.db2.gz VZOIPYHVDIGJKY-QMMMGPOBSA-N 0 0 192.266 1.895 10 30 ADEERN Cc1on2cc(CC#N)nc2c1C 74308827 572635522 /nfs/dbraw/zinc/63/55/22/572635522.db2.gz KQIAFXNJCLQKJA-UHFFFAOYSA-N 0 0 175.191 1.610 10 30 ADEERN CC#CCC(=O)Cn1nc(C)cc1C 307603117 572635633 /nfs/dbraw/zinc/63/56/33/572635633.db2.gz YRAMVMOOGZUBKW-UHFFFAOYSA-N 0 0 190.246 1.482 10 30 ADEERN Cc1[nH]c2c(nc(C)n2C)c1C#N 74309154 572635725 /nfs/dbraw/zinc/63/57/25/572635725.db2.gz LDSCELWYXLHHDT-UHFFFAOYSA-N 0 0 174.207 1.390 10 30 ADEERN C=C(C)CC(=O)NC1=NCCS1 307690111 572637027 /nfs/dbraw/zinc/63/70/27/572637027.db2.gz HOPBEVQEOXWLGD-UHFFFAOYSA-N 0 0 184.264 1.172 10 30 ADEERN C[C@@H](C#N)Oc1ccc(C(N)=O)cc1 48176461 572635779 /nfs/dbraw/zinc/63/57/79/572635779.db2.gz VOIFTUIGBWVOKF-ZETCQYMHSA-N 0 0 190.202 1.076 10 30 ADEERN C#CCC[C@H](O)[C@H]1C[C@H]1CC 307651934 572635792 /nfs/dbraw/zinc/63/57/92/572635792.db2.gz JHTWIUUTCBREET-UTLUCORTSA-N 0 0 152.237 1.807 10 30 ADEERN CCc1nn(CC#N)c2ccoc12 74308830 572635811 /nfs/dbraw/zinc/63/58/11/572635811.db2.gz NJFPKBRKYKCBRM-UHFFFAOYSA-N 0 0 175.191 1.715 10 30 ADEERN Cc1c([C@H](C)C#N)nn2cc[nH]c12 74309147 572635829 /nfs/dbraw/zinc/63/58/29/572635829.db2.gz BNCOUCZTAIFOOW-ZCFIWIBFSA-N 0 0 174.207 1.598 10 30 ADEERN C=C(C)[C@H](O)C(O)(CC)CC 307649603 572635888 /nfs/dbraw/zinc/63/58/88/572635888.db2.gz GONUBQHLVTUMKO-QMMMGPOBSA-N 0 0 158.241 1.475 10 30 ADEERN C[C@@H]1C[C@@H]1c1noc(CC#N)n1 235274484 572635901 /nfs/dbraw/zinc/63/59/01/572635901.db2.gz CMHFSUNDQQELOH-RITPCOANSA-N 0 0 163.180 1.259 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H]1[C@@H](C)C1(F)F 306484123 572635910 /nfs/dbraw/zinc/63/59/10/572635910.db2.gz LVCFAVVUFDWYKQ-RRKCRQDMSA-N 0 0 188.173 1.453 10 30 ADEERN C#CCOC(=O)C[C@H]1C[C@@H]1C 307639178 572635952 /nfs/dbraw/zinc/63/59/52/572635952.db2.gz ZTYZLHPSFQYJSD-JGVFFNPUSA-N 0 0 152.193 1.209 10 30 ADEERN C=CCON[C@@H]1CS[C@H](C)C1 307662890 572635962 /nfs/dbraw/zinc/63/59/62/572635962.db2.gz WPJUISNLUFAVNI-SFYZADRCSA-N 0 0 173.281 1.588 10 30 ADEERN CC#C/C(C)=C\CC(C=O)C(=O)OC 238370230 572635998 /nfs/dbraw/zinc/63/59/98/572635998.db2.gz RBMGTTOKYAUKKE-NULKZJHKSA-N 0 0 194.230 1.961 10 30 ADEERN CO/C=C\C#CC(=O)C(C)C 306457098 572636085 /nfs/dbraw/zinc/63/60/85/572636085.db2.gz UULOEEMHFQYJDF-ALCCZGGFSA-N 0 0 152.193 1.375 10 30 ADEERN CC#C/C=C/CC(C=O)C(=O)OC 238370271 572636114 /nfs/dbraw/zinc/63/61/14/572636114.db2.gz NYUHDZQVNNLCMF-HHWLVVFRSA-N 0 0 180.203 1.571 10 30 ADEERN C=C1CC[C@H](O)[C@@H]2CCCC[C@@]12O 306478630 572636186 /nfs/dbraw/zinc/63/61/86/572636186.db2.gz LDPPGPDOBZEKOX-GARJFASQSA-N 0 0 182.263 1.619 10 30 ADEERN C=C[C@]1(CO)CCC[C@@H](C)[C@H]1O 306456849 572636199 /nfs/dbraw/zinc/63/61/99/572636199.db2.gz WVQZPPBUWWSMIX-OPRDCNLKSA-N 0 0 170.252 1.332 10 30 ADEERN Cc1nnc(SC[C@H](C)C#N)o1 48176544 572636246 /nfs/dbraw/zinc/63/62/46/572636246.db2.gz TZDZWVDICIGQOZ-RXMQYKEDSA-N 0 0 183.236 1.630 10 30 ADEERN COC(=O)/C(C)=C/C=C/[C@@H](C)C=O 238370023 572636265 /nfs/dbraw/zinc/63/62/65/572636265.db2.gz MSZUQXLZROGQIG-INIBXQALSA-N 0 0 182.219 1.497 10 30 ADEERN C#C/C=C/CC(C=O)C(=O)OC 238370250 572636279 /nfs/dbraw/zinc/63/62/79/572636279.db2.gz YVUXGXVPKSLFNL-AOSYACOCSA-N 0 0 166.176 1.181 10 30 ADEERN C=C[C@H](O)[C@@H]1CCC[C@@](C)(OC)O1 306431059 572636297 /nfs/dbraw/zinc/63/62/97/572636297.db2.gz QWLOSMPKBSWGSW-GUBZILKMSA-N 0 0 186.251 1.465 10 30 ADEERN C#CCCC(=O)N[C@H]1CC[C@@H](C)C1 235273654 572636358 /nfs/dbraw/zinc/63/63/58/572636358.db2.gz DJIVFEIKJBVZPT-ZJUUUORDSA-N 0 0 179.263 1.705 10 30 ADEERN C[C@H](C#N)Oc1ccccc1[N+](=O)[O-] 48102937 572636364 /nfs/dbraw/zinc/63/63/64/572636364.db2.gz DWXMWICEGARGJS-SSDOTTSWSA-N 0 0 192.174 1.886 10 30 ADEERN C=CC[C@@H](CO)COCC 307614591 572636368 /nfs/dbraw/zinc/63/63/68/572636368.db2.gz NMSSTJYOJAFULP-QMMMGPOBSA-N 0 0 144.214 1.208 10 30 ADEERN N#CCc1nc2cnccn2c1Cl 214704130 572636371 /nfs/dbraw/zinc/63/63/71/572636371.db2.gz YAKBCOBYFKTKIV-UHFFFAOYSA-N 0 0 192.609 1.449 10 30 ADEERN C#CC[C@H](C)[C@@H](O)[C@@H](C)C=C 307653729 572636397 /nfs/dbraw/zinc/63/63/97/572636397.db2.gz LPPFEFQXEZCTBS-GUBZILKMSA-N 0 0 152.237 1.829 10 30 ADEERN C=C(C)CC(=O)N[C@H](C)CC 307669702 572636401 /nfs/dbraw/zinc/63/64/01/572636401.db2.gz OJAKTIAERFVTTB-MRVPVSSYSA-N 0 0 155.241 1.867 10 30 ADEERN Cc1cnc2cc([C@H](C)C#N)on12 74308824 572636403 /nfs/dbraw/zinc/63/64/03/572636403.db2.gz VNAKJUVSUWQFLZ-ZCFIWIBFSA-N 0 0 175.191 1.863 10 30 ADEERN Cc1nnc(SC[C@@H](C)C#N)o1 48176543 572636447 /nfs/dbraw/zinc/63/64/47/572636447.db2.gz TZDZWVDICIGQOZ-YFKPBYRVSA-N 0 0 183.236 1.630 10 30 ADEERN C#CCCN1C(=O)C[C@@H]2CCCC[C@@H]21 307638705 572636456 /nfs/dbraw/zinc/63/64/56/572636456.db2.gz DCUSCBWPMHBRDF-QWRGUYRKSA-N 0 0 191.274 1.801 10 30 ADEERN C=C(C[N@@H+]1CC[C@H]2CCC[C@@H]21)C(=O)[O-] 307635995 572636488 /nfs/dbraw/zinc/63/64/88/572636488.db2.gz WGTRPUFHNJXMAT-ZJUUUORDSA-N 0 0 195.262 1.502 10 30 ADEERN C=CCON[C@H]1CS[C@H](C)C1 307662888 572636503 /nfs/dbraw/zinc/63/65/03/572636503.db2.gz WPJUISNLUFAVNI-HTQZYQBOSA-N 0 0 173.281 1.588 10 30 ADEERN C=C[C@@H](O)C1(SC)CC1 306406696 572636512 /nfs/dbraw/zinc/63/65/12/572636512.db2.gz YBYFDKPGNKNAQR-ZCFIWIBFSA-N 0 0 144.239 1.429 10 30 ADEERN Cc1nc2c(C#N)coc2c(=O)[nH]1 74308997 572636533 /nfs/dbraw/zinc/63/65/33/572636533.db2.gz NLDZJJVQRWJXTN-UHFFFAOYSA-N 0 0 175.147 1.109 10 30 ADEERN CC#C[C@@H](O)c1ncc(C)s1 307651216 572636535 /nfs/dbraw/zinc/63/65/35/572636535.db2.gz 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C=C1C[C@@H]2C[C@@H]2C[C@H]1O 306410804 572668523 /nfs/dbraw/zinc/66/85/23/572668523.db2.gz JMIKTZJRAJDOLT-BWZBUEFSSA-N 0 0 124.183 1.333 10 30 ADEERN C#CCCC(=O)Nc1cc(C)ns1 306418223 572668527 /nfs/dbraw/zinc/66/85/27/572668527.db2.gz SSLCGXODPDTABR-UHFFFAOYSA-N 0 0 194.259 1.803 10 30 ADEERN C=C(COC)[C@H](O)[C@H]1C[C@H]1C 307656889 572668533 /nfs/dbraw/zinc/66/85/33/572668533.db2.gz RCFMHZYEWDQJAA-YEPSODPASA-N 0 0 156.225 1.206 10 30 ADEERN C[C@@H](C=O)N(C)CCc1nccs1 688700654 572668935 /nfs/dbraw/zinc/66/89/35/572668935.db2.gz RFWUCNWBUODJRZ-QMMMGPOBSA-N 0 0 198.291 1.205 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1CSCCC1=O 307676575 572668594 /nfs/dbraw/zinc/66/85/94/572668594.db2.gz HNPBJRFCVZJDOT-APPZFPTMSA-N 0 0 186.276 1.246 10 30 ADEERN N#CCn1cnc(C2CCC2)c1 74341696 572668895 /nfs/dbraw/zinc/66/88/95/572668895.db2.gz BWQFATSFRNYYRB-UHFFFAOYSA-N 0 0 161.208 1.674 10 30 ADEERN COc1cn(CCC#N)cc1OC 238389102 572668651 /nfs/dbraw/zinc/66/86/51/572668651.db2.gz OQSWIOAQCAAJEA-UHFFFAOYSA-N 0 0 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Cc1nc2occ(C#N)c2n1C 74341753 572669038 /nfs/dbraw/zinc/66/90/38/572669038.db2.gz MBOOLTHXBBNEHB-UHFFFAOYSA-N 0 0 161.164 1.346 10 30 ADEERN Cc1oc2noc(C)c2c1C#N 74341589 572669110 /nfs/dbraw/zinc/66/91/10/572669110.db2.gz BYBGDXZUAQZAPK-UHFFFAOYSA-N 0 0 162.148 1.909 10 30 ADEERN C=C[C@@H](C)On1nnc2ccccc21 306442962 572669145 /nfs/dbraw/zinc/66/91/45/572669145.db2.gz ZOTGDJZNLCLQCC-MRVPVSSYSA-N 0 0 189.218 1.434 10 30 ADEERN CCCn1c(C#N)cnc1CC 74340789 572669147 /nfs/dbraw/zinc/66/91/47/572669147.db2.gz WQSUTPHDVFOXHN-UHFFFAOYSA-N 0 0 163.224 1.727 10 30 ADEERN C#C[C@@H](C)NC(=S)NCC(C)C 306451455 572669166 /nfs/dbraw/zinc/66/91/66/572669166.db2.gz RVCPCBIMOXEKSX-MRVPVSSYSA-N 0 0 184.308 1.128 10 30 ADEERN Cc1nc(C2CC2)oc1CC#N 74341517 572669212 /nfs/dbraw/zinc/66/92/12/572669212.db2.gz ZGTWMEKAUDIONT-UHFFFAOYSA-N 0 0 162.192 1.927 10 30 ADEERN COCC(=O)C[C@@H]1[C@H](CC=O)C1(C)C 238398332 572673155 /nfs/dbraw/zinc/67/31/55/572673155.db2.gz QEUFZJZEPIKYKL-VHSXEESVSA-N 0 0 198.262 1.453 10 30 ADEERN CC#C[C@]1(O)CCC(C)(C)C1 306430724 572669270 /nfs/dbraw/zinc/66/92/70/572669270.db2.gz FHTGCACWDKKEKR-JTQLQIEISA-N 0 0 152.237 1.951 10 30 ADEERN C=C[C@]1(C)C[C@@H]2CO[C@H](O)[C@]2(C)O1 306547134 572673158 /nfs/dbraw/zinc/67/31/58/572673158.db2.gz FQLQIISFCCZAAW-UTINFBMNSA-N 0 0 184.235 1.075 10 30 ADEERN CC[C@](C)(O)C#Cc1csc(C)n1 307637188 572669342 /nfs/dbraw/zinc/66/93/42/572669342.db2.gz YCNJTXZIOQYNSJ-JTQLQIEISA-N 0 0 195.287 1.964 10 30 ADEERN CO[C@H](C)C[C@]1(C#N)CCCOC1 234781329 572673164 /nfs/dbraw/zinc/67/31/64/572673164.db2.gz KCTJTHZRUOJULU-ZJUUUORDSA-N 0 0 183.251 1.732 10 30 ADEERN C#CCC[C@@H](O)C1(CC)CC1 307669671 572669404 /nfs/dbraw/zinc/66/94/04/572669404.db2.gz OCGJDOONAICFBB-SECBINFHSA-N 0 0 152.237 1.951 10 30 ADEERN Cc1[nH]c2c(cnn2C)c1C#N 74341862 572669417 /nfs/dbraw/zinc/66/94/17/572669417.db2.gz ZBAAHMMIQZZQLK-UHFFFAOYSA-N 0 0 160.180 1.082 10 30 ADEERN C#CC(C)(C)Oc1ccc(C#N)nn1 307639441 572669484 /nfs/dbraw/zinc/66/94/84/572669484.db2.gz BTVWUUXAHZUQLH-UHFFFAOYSA-N 0 0 187.202 1.139 10 30 ADEERN C#CC(=O)NC[C@H](C)c1cccs1 306516568 572673169 /nfs/dbraw/zinc/67/31/69/572673169.db2.gz YJQJRJVGZSEYME-QMMMGPOBSA-N 0 0 193.271 1.601 10 30 ADEERN CCc1[nH]c2cnoc2c1C#N 74341751 572669519 /nfs/dbraw/zinc/66/95/19/572669519.db2.gz DVXGSXHABVEJNH-UHFFFAOYSA-N 0 0 161.164 1.590 10 30 ADEERN C=C(C)[C@@H]1CCCO[C@@H]1CO 307640039 572673173 /nfs/dbraw/zinc/67/31/73/572673173.db2.gz GIUMBERVJPWCLB-DTWKUNHWSA-N 0 0 156.225 1.350 10 30 ADEERN N#Cc1c[nH]c(-c2ncc[nH]2)c1 74342157 572669776 /nfs/dbraw/zinc/66/97/76/572669776.db2.gz SJXXRBQOHLTGTH-UHFFFAOYSA-N 0 0 158.164 1.276 10 30 ADEERN Cc1ncc2cc(C#N)oc2n1 74342053 572669790 /nfs/dbraw/zinc/66/97/90/572669790.db2.gz VDKADJSGOHEPRF-UHFFFAOYSA-N 0 0 159.148 1.403 10 30 ADEERN C#CC(=O)N(C)[C@H](C)CCC 307683393 572669815 /nfs/dbraw/zinc/66/98/15/572669815.db2.gz HBICEQBDOFCVGX-MRVPVSSYSA-N 0 0 153.225 1.267 10 30 ADEERN C#CC(=O)N1CCCC[C@@H]1CCC 306505355 572669816 /nfs/dbraw/zinc/66/98/16/572669816.db2.gz FHNKXRGCAFVMCI-JTQLQIEISA-N 0 0 179.263 1.801 10 30 ADEERN CC(C)=C[C@@H]1C[C@H]1C#C[C@H](C)O 307641342 572669838 /nfs/dbraw/zinc/66/98/38/572669838.db2.gz ILRBUJREQLWLMZ-HBNTYKKESA-N 0 0 164.248 1.973 10 30 ADEERN C[C@H](C#N)c1nc(C2CC2)c[nH]1 74341684 572669841 /nfs/dbraw/zinc/66/98/41/572669841.db2.gz LVEHOLPTOGGHSP-ZCFIWIBFSA-N 0 0 161.208 1.914 10 30 ADEERN C=C1CO[C@@H]([C@H](OC)C(C)(C)C=O)C1 238392113 572669847 /nfs/dbraw/zinc/66/98/47/572669847.db2.gz OPOZZEHMHNCGSE-ZJUUUORDSA-N 0 0 198.262 1.572 10 30 ADEERN CC(C)(C)c1nc(CC#N)c[nH]1 74340819 572669867 /nfs/dbraw/zinc/66/98/67/572669867.db2.gz UYFVDTWUYFNLGA-UHFFFAOYSA-N 0 0 163.224 1.773 10 30 ADEERN C=CC[C@H](C[C@H](C)C=O)C(C)=O 238391586 572669877 /nfs/dbraw/zinc/66/98/77/572669877.db2.gz KKDXHFOPGBZBAQ-WCBMZHEXSA-N 0 0 168.236 1.993 10 30 ADEERN C=CCON[C@@H]1CC[C@@H]2C[C@@H]21 307656107 572669880 /nfs/dbraw/zinc/66/98/80/572669880.db2.gz PPAWFAISPGTWOS-HRDYMLBCSA-N 0 0 153.225 1.492 10 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SCWOOBLFWNXUMN-OOZYFLPDSA-N 0 0 167.208 1.140 10 30 ADEERN CCc1ncc(C)c(CC#N)n1 74341674 572670121 /nfs/dbraw/zinc/67/01/21/572670121.db2.gz URQGNEQDLXKEEC-UHFFFAOYSA-N 0 0 161.208 1.414 10 30 ADEERN C=C1OC(=O)O[C@H]1[C@@H](O)CCC 306538116 572670137 /nfs/dbraw/zinc/67/01/37/572670137.db2.gz SJOAGKJVBBRADA-NKWVEPMBSA-N 0 0 172.180 1.197 10 30 ADEERN C=C[C@H](C)[C@](C)(CO)[C@H](C)O 307647012 572670206 /nfs/dbraw/zinc/67/02/06/572670206.db2.gz CEEWUMDNMIAOEE-CIUDSAMLSA-N 0 0 158.241 1.188 10 30 ADEERN C=CCON[C@H]1CSC[C@H]1C 307656095 572673222 /nfs/dbraw/zinc/67/32/22/572673222.db2.gz PNOXXOFOROZLAA-SFYZADRCSA-N 0 0 173.281 1.445 10 30 ADEERN C#CC(=O)N[C@H]1CCC[C@@H]1CC=C 306500218 572670249 /nfs/dbraw/zinc/67/02/49/572670249.db2.gz XJYQWDBLXHZUOP-UWVGGRQHSA-N 0 0 177.247 1.481 10 30 ADEERN C[C@H](C#N)CC(=O)[C@@H](C)CC#N 238392196 572670274 /nfs/dbraw/zinc/67/02/74/572670274.db2.gz APPGZNLFZFQBCD-YUMQZZPRSA-N 0 0 164.208 1.655 10 30 ADEERN C[C@@H](C#N)C(=O)C[C@H](C)[C@@H]1CO1 238392178 572670281 /nfs/dbraw/zinc/67/02/81/572670281.db2.gz SCWOOBLFWNXUMN-ZKWXMUAHSA-N 0 0 167.208 1.140 10 30 ADEERN C=C[C@@H](C)CCC(=O)COC 238398213 572673226 /nfs/dbraw/zinc/67/32/26/572673226.db2.gz PQPCXOAZXLDYNQ-MRVPVSSYSA-N 0 0 156.225 1.804 10 30 ADEERN C[C@@H](C#N)c1[nH]nc2c1CCC2 74341691 572670349 /nfs/dbraw/zinc/67/03/49/572670349.db2.gz QNGDSAQSPUGZGH-LURJTMIESA-N 0 0 161.208 1.525 10 30 ADEERN CCc1nc2[nH][nH]cc-2c1C#N 74341864 572670376 /nfs/dbraw/zinc/67/03/76/572670376.db2.gz SCMBNYRNRQROAV-UHFFFAOYSA-N 0 0 160.180 1.325 10 30 ADEERN Cc1nc(C)n(C2CC2)c1C#N 74341697 572670494 /nfs/dbraw/zinc/67/04/94/572670494.db2.gz MENWCJZIEFUZQM-UHFFFAOYSA-N 0 0 161.208 1.707 10 30 ADEERN Cc1oc2c(C)noc2c1C#N 74341592 572670516 /nfs/dbraw/zinc/67/05/16/572670516.db2.gz WEGOELILAIKYBF-UHFFFAOYSA-N 0 0 162.148 1.909 10 30 ADEERN Cc1ncn(CC(C)C)c1C#N 74340785 572670523 /nfs/dbraw/zinc/67/05/23/572670523.db2.gz NIAGRWAWOAREDJ-UHFFFAOYSA-N 0 0 163.224 1.719 10 30 ADEERN CCc1cnc([C@H](C)C#N)cn1 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JEXRHDLCRPRSIW-XHNCKOQMSA-N 0 0 188.292 1.686 10 30 ADEERN C=C[C@H](O)/C=C/C(C)C 221538287 572701478 /nfs/dbraw/zinc/70/14/78/572701478.db2.gz VHUWANCGGKQVNR-GJIOHYHPSA-N 0 0 126.199 1.746 10 30 ADEERN C#CC(=O)C[C@@H](C)CCC=O 238420881 572701495 /nfs/dbraw/zinc/70/14/95/572701495.db2.gz NRCBJKDHCDIXCT-QMMMGPOBSA-N 0 0 152.193 1.194 10 30 ADEERN C#CCSCc1nccc(C)n1 306505963 572701505 /nfs/dbraw/zinc/70/15/05/572701505.db2.gz GENBNMWGKHOJQR-UHFFFAOYSA-N 0 0 178.260 1.651 10 30 ADEERN N#CCc1nccn1CCCF 308095976 572701581 /nfs/dbraw/zinc/70/15/81/572701581.db2.gz YQGIHTSBEISIIG-UHFFFAOYSA-N 0 0 167.187 1.309 10 30 ADEERN CC(C)(O)C1=C2C(=O)C=C[C@H]2C1 196861494 572701666 /nfs/dbraw/zinc/70/16/66/572701666.db2.gz LENIPMZRAJYZKI-IMTBSYHQSA-N 0 0 164.204 1.069 10 30 ADEERN CC(=O)C(C)=C(C)O 238419183 572701694 /nfs/dbraw/zinc/70/16/94/572701694.db2.gz UZCYHFMBEWGGCC-BYPYZUCNSA-N 0 0 114.144 1.283 10 30 ADEERN C=C(C)C[C@H](O)[C@H](C)C(=O)N(C)C 238429120 572702763 /nfs/dbraw/zinc/70/27/63/572702763.db2.gz HGHCQEWBHPVHHK-IUCAKERBSA-N 0 0 185.267 1.038 10 30 ADEERN C=C[C@@H](O)/C=C/C(C)C 221538178 572701713 /nfs/dbraw/zinc/70/17/13/572701713.db2.gz VHUWANCGGKQVNR-HQZHTGGTSA-N 0 0 126.199 1.746 10 30 ADEERN C=CCN(CC)C(=O)C#CC 307625069 572701726 /nfs/dbraw/zinc/70/17/26/572701726.db2.gz GEQYXIFDKUNSPZ-UHFFFAOYSA-N 0 0 151.209 1.044 10 30 ADEERN C=CCOCC(C)(C)[C@@H](C)O 238420738 572701767 /nfs/dbraw/zinc/70/17/67/572701767.db2.gz IUBLZAWDFUNGJA-MRVPVSSYSA-N 0 0 158.241 1.596 10 30 ADEERN C[C@@H](CCC=O)[C@]12CCC(=O)[C@H]1C2 238421357 572701773 /nfs/dbraw/zinc/70/17/73/572701773.db2.gz XIFNXVTWHNNQBE-IQJOONFLSA-N 0 0 180.247 1.971 10 30 ADEERN C=C[C@@H](C)Sc1ncc(CO)n1C 85217709 572701799 /nfs/dbraw/zinc/70/17/99/572701799.db2.gz AOUABLNSJNZFME-SSDOTTSWSA-N 0 0 198.291 1.579 10 30 ADEERN NC(=NOCC(F)F)C(F)(F)F 308096421 572701808 /nfs/dbraw/zinc/70/18/08/572701808.db2.gz YVJIYXDGCHSNCH-UHFFFAOYSA-N 0 0 192.087 1.103 10 30 ADEERN C[C@@H]1CCC[C@@H](CCN/C(N)=[NH+]/O)C1 70532962 572701812 /nfs/dbraw/zinc/70/18/12/572701812.db2.gz YIHVQERZHVRHJH-BDAKNGLRSA-N 0 0 199.298 1.496 10 30 ADEERN C=C(C)COCC(C)(C)[C@@H](C)O 238420723 572701813 /nfs/dbraw/zinc/70/18/13/572701813.db2.gz JKSXETMZVDGWRI-SECBINFHSA-N 0 0 172.268 1.986 10 30 ADEERN CCCN(CC#N)C1CCC1 307624150 572701927 /nfs/dbraw/zinc/70/19/27/572701927.db2.gz FNFCFMFGMLONBG-UHFFFAOYSA-N 0 0 152.241 1.774 10 30 ADEERN C=CC[C@@H](N)c1nnc([C@@H](C)S)o1 238421186 572702015 /nfs/dbraw/zinc/70/20/15/572702015.db2.gz DAWWRNIMAKSIOD-PHDIDXHHSA-N 0 0 199.279 1.636 10 30 ADEERN C=CCCCCC[NH2+]CCC(=O)[O-] 236429226 572702006 /nfs/dbraw/zinc/70/20/06/572702006.db2.gz GEVGPSCSPIDEOF-UHFFFAOYSA-N 0 0 185.267 1.797 10 30 ADEERN C=CCC[C@H](C)COCCCO 238419952 572702029 /nfs/dbraw/zinc/70/20/29/572702029.db2.gz AGCWJYMEZDKJRK-JTQLQIEISA-N 0 0 172.268 1.988 10 30 ADEERN C#CCCN[C@@H](C)C(C)(F)F 307664960 572702056 /nfs/dbraw/zinc/70/20/56/572702056.db2.gz ZPBVTDBCVUXSIO-ZETCQYMHSA-N 0 0 161.195 1.643 10 30 ADEERN CCn1cncc1C(=O)CCC#N 85183393 572702182 /nfs/dbraw/zinc/70/21/82/572702182.db2.gz RKIFCTRPEJEWLC-UHFFFAOYSA-N 0 0 177.207 1.389 10 30 ADEERN N#CCCCC[NH2+]Cc1cccnn1 236168650 572702296 /nfs/dbraw/zinc/70/22/96/572702296.db2.gz NVJKXGKIVUVRTR-UHFFFAOYSA-N 0 0 190.250 1.260 10 30 ADEERN C=C[C@@H](SCC)C(=O)OC 301037652 572702324 /nfs/dbraw/zinc/70/23/24/572702324.db2.gz UUXYRWIIQTURTQ-ZCFIWIBFSA-N 0 0 160.238 1.467 10 30 ADEERN C=CC[C@H](O)C1=NO[C@@H](C)[C@H]1C 306529519 572702443 /nfs/dbraw/zinc/70/24/43/572702443.db2.gz IFHQEGCJOMRLHQ-CSMHCCOUSA-N 0 0 169.224 1.334 10 30 ADEERN C=C(C)C[C@@H](O)[C@@H](C)C(=O)N(C)C 238422783 572702446 /nfs/dbraw/zinc/70/24/46/572702446.db2.gz HGHCQEWBHPVHHK-RKDXNWHRSA-N 0 0 185.267 1.038 10 30 ADEERN C=C(C)CON1CCC(=O)[C@@H](C)C1 306580637 572702468 /nfs/dbraw/zinc/70/24/68/572702468.db2.gz NXMZGQCMJAQPCO-VIFPVBQESA-N 0 0 183.251 1.405 10 30 ADEERN C=C(Cl)CN1CC(C(F)F)C1 306576964 572702490 /nfs/dbraw/zinc/70/24/90/572702490.db2.gz UNCGCBCKIYFFTC-UHFFFAOYSA-N 0 0 181.613 1.936 10 30 ADEERN C=CCCCC(=O)[C@@H]1O[C@H]1C 238422843 572702517 /nfs/dbraw/zinc/70/25/17/572702517.db2.gz KYXCNDDFOJIUTG-IONNQARKSA-N 0 0 154.209 1.699 10 30 ADEERN C#C[C@H](O)c1cccc(OC)c1F 306575499 572702521 /nfs/dbraw/zinc/70/25/21/572702521.db2.gz JHNWZAMSAJWLCC-QMMMGPOBSA-N 0 0 180.178 1.501 10 30 ADEERN OC[C@H]1O[C@@H]1CCCn1cccc1 209554133 572704549 /nfs/dbraw/zinc/70/45/49/572704549.db2.gz WXDHYAUYQHTZSV-NXEZZACHSA-N 0 0 181.235 1.028 10 30 ADEERN CC(=O)OCCC#CCCC[C@H](C)O 238429159 572702626 /nfs/dbraw/zinc/70/26/26/572702626.db2.gz CYNISUGHIILGOK-JTQLQIEISA-N 0 0 198.262 1.494 10 30 ADEERN CC(C)C[C@](C)(O)CN[C@@H](C)C#N 85230453 572702630 /nfs/dbraw/zinc/70/26/30/572702630.db2.gz RVJORYOXBNQIAB-UWVGGRQHSA-N 0 0 184.283 1.285 10 30 ADEERN C#CCC[C@@]1(O)CCCC[C@H]1OC 234812295 572702706 /nfs/dbraw/zinc/70/27/06/572702706.db2.gz WRLBEQZDICJPTR-GHMZBOCLSA-N 0 0 182.263 1.720 10 30 ADEERN CC#CCC#CC[C@H]1OCCC[C@@H]1O 306528889 572702712 /nfs/dbraw/zinc/70/27/12/572702712.db2.gz FAOQSVXZDWFIJL-NWDGAFQWSA-N 0 0 192.258 1.333 10 30 ADEERN C=CCCC(=O)CC[C@@H](C)O 238429281 572702734 /nfs/dbraw/zinc/70/27/34/572702734.db2.gz UGKCAKSXLBFWOY-MRVPVSSYSA-N 0 0 156.225 1.683 10 30 ADEERN C[C@@H](O)CCC#CC#CCCCCO 238429051 572702740 /nfs/dbraw/zinc/70/27/40/572702740.db2.gz KWYJZXWXMCVPTC-GFCCVEGCSA-N 0 0 194.274 1.317 10 30 ADEERN C=C[C@H](O)[C@H](C)[C@@H](O)c1ccccc1 238429066 572702785 /nfs/dbraw/zinc/70/27/85/572702785.db2.gz CXKFILXUNRFUFP-ZMLRMANQSA-N 0 0 192.258 1.903 10 30 ADEERN C[C@@H](O)CCC#CCC[C@@H](C)O 238429064 572702802 /nfs/dbraw/zinc/70/28/02/572702802.db2.gz UIZAKPCHXZVTFA-NXEZZACHSA-N 0 0 170.252 1.312 10 30 ADEERN C#CCCN(C)Cc1nc(C)cs1 308095032 572704843 /nfs/dbraw/zinc/70/48/43/572704843.db2.gz LLDBUCHCJQVAKQ-UHFFFAOYSA-N 0 0 194.303 1.907 10 30 ADEERN CO[P@](=O)(CC=O)c1ccccc1 238429261 572702900 /nfs/dbraw/zinc/70/29/00/572702900.db2.gz RQPXRDDACXSOGP-CYBMUJFWSA-N 0 0 198.158 1.435 10 30 ADEERN C#CC[C@@]1(OCCO)CCCC[C@@H]1C 238429529 572702983 /nfs/dbraw/zinc/70/29/83/572702983.db2.gz CVHYLUUIPFZUNY-NWDGAFQWSA-N 0 0 196.290 1.968 10 30 ADEERN C[C@H](O)CCC#CCC[C@@H](C)O 238429080 572702992 /nfs/dbraw/zinc/70/29/92/572702992.db2.gz UIZAKPCHXZVTFA-AOOOYVTPSA-N 0 0 170.252 1.312 10 30 ADEERN CC(=O)C1=CC=C[C@H](C)C(=O)O1 196532377 572703046 /nfs/dbraw/zinc/70/30/46/572703046.db2.gz BHBCJRKSFDXBIF-LURJTMIESA-N 0 0 166.176 1.208 10 30 ADEERN C[C@@H](O)C#C[C@@H](O)c1ccccc1 196531300 572703108 /nfs/dbraw/zinc/70/31/08/572703108.db2.gz DCCCOSYHWHASIE-MWLCHTKSSA-N 0 0 176.215 1.104 10 30 ADEERN C[C@H](O)C#C[C@H](O)c1ccccc1 196531264 572703125 /nfs/dbraw/zinc/70/31/25/572703125.db2.gz DCCCOSYHWHASIE-ONGXEEELSA-N 0 0 176.215 1.104 10 30 ADEERN C#C[C@@]1(O)CCO[C@@H](C(F)(F)F)C1 307621440 572703138 /nfs/dbraw/zinc/70/31/38/572703138.db2.gz CCSFFBGYEFEZPE-RNFRBKRXSA-N 0 0 194.152 1.092 10 30 ADEERN C=CC[C@@H](O)C(=C)SC 196538444 572703164 /nfs/dbraw/zinc/70/31/64/572703164.db2.gz HVMFLAXIZTWALJ-SSDOTTSWSA-N 0 0 144.239 1.800 10 30 ADEERN CC1(C)CCC[C@]2(C)O[C@]12C=O 196530840 572703195 /nfs/dbraw/zinc/70/31/95/572703195.db2.gz GQFVNWGJQXEELI-VHSXEESVSA-N 0 0 168.236 1.923 10 30 ADEERN CC(C)C[C@@](C)(O)CN[C@H](C)C#N 85230456 572703267 /nfs/dbraw/zinc/70/32/67/572703267.db2.gz RVJORYOXBNQIAB-NXEZZACHSA-N 0 0 184.283 1.285 10 30 ADEERN C#CCCCC#C[C@@H](C)O 196534056 572703318 /nfs/dbraw/zinc/70/33/18/572703318.db2.gz DKSGWXRCSCQVLO-SECBINFHSA-N 0 0 136.194 1.174 10 30 ADEERN C[C@@H](CC#N)NOC/C=C\Cl 307874878 572703443 /nfs/dbraw/zinc/70/34/43/572703443.db2.gz NAHPXGKLOWZSJH-ZZZKRKDRSA-N 0 0 174.631 1.562 10 30 ADEERN C=C[C@H](C)[C@@H](O)[C@H]1COC(C)(C)O1 196533285 572703711 /nfs/dbraw/zinc/70/37/11/572703711.db2.gz VAOCFOGHGZRAEN-DJLDLDEBSA-N 0 0 186.251 1.321 10 30 ADEERN CC#CCC[C@@]1(O)CSC[C@H]1C 307621415 572703819 /nfs/dbraw/zinc/70/38/19/572703819.db2.gz CBWSXOWIUNLJHC-NXEZZACHSA-N 0 0 184.304 1.904 10 30 ADEERN CC(C)C[C@@](C)(O)CN[C@@H](C)C#N 85230454 572703822 /nfs/dbraw/zinc/70/38/22/572703822.db2.gz RVJORYOXBNQIAB-VHSXEESVSA-N 0 0 184.283 1.285 10 30 ADEERN C=C[C@@H]1OC(C)(C)O[C@@H](CO)[C@@H]1C 306696937 572703861 /nfs/dbraw/zinc/70/38/61/572703861.db2.gz YMDGUIRFSLQPHB-VGMNWLOBSA-N 0 0 186.251 1.321 10 30 ADEERN C[C@H](CC=O)[C@@H]1CCC(=O)C1 196539293 572703909 /nfs/dbraw/zinc/70/39/09/572703909.db2.gz RPHVRQZUTNSTSN-HTQZYQBOSA-N 0 0 154.209 1.581 10 30 ADEERN CC[C@H](C#N)NC[C@](C)(O)CC(C)C 85230296 572703917 /nfs/dbraw/zinc/70/39/17/572703917.db2.gz QQOOYBALIKNEMD-GHMZBOCLSA-N 0 0 198.310 1.675 10 30 ADEERN C=C(C)C[C@]1(C(=O)[O-])C[NH2+]C[C@@H](C)C1 306645582 572703962 /nfs/dbraw/zinc/70/39/62/572703962.db2.gz FDSZUZCGXCIPAM-GXSJLCMTSA-N 0 0 197.278 1.653 10 30 ADEERN CC#CCNCc1nn(C)cc1Cl 307621408 572703971 /nfs/dbraw/zinc/70/39/71/572703971.db2.gz CAQADVISRIVORB-UHFFFAOYSA-N 0 0 197.669 1.186 10 30 ADEERN C[C@H](O)C#C[C@@H](O)c1ccccc1 196531286 572703973 /nfs/dbraw/zinc/70/39/73/572703973.db2.gz DCCCOSYHWHASIE-GXSJLCMTSA-N 0 0 176.215 1.104 10 30 ADEERN Cc1cccc(NC=NC#N)c1 196533372 572704018 /nfs/dbraw/zinc/70/40/18/572704018.db2.gz AQPYVJWPRMDKQY-UHFFFAOYSA-N 0 0 159.192 1.726 10 30 ADEERN C=C1C[C@@]2(CO)C[C@@H](O)C[C@@H]1C2 306682004 572704027 /nfs/dbraw/zinc/70/40/27/572704027.db2.gz PPSKBMIOGKPMEL-UTLUCORTSA-N 0 0 168.236 1.086 10 30 ADEERN C#CCN[C@]1(C#N)CCC[C@@H](OC)C1 234801171 572704036 /nfs/dbraw/zinc/70/40/36/572704036.db2.gz VYSXUHVICFZYSZ-GHMZBOCLSA-N 0 0 192.262 1.061 10 30 ADEERN Cc1ccc(NC=NC#N)cc1 196533330 572704063 /nfs/dbraw/zinc/70/40/63/572704063.db2.gz XOUZRZKROATXMI-UHFFFAOYSA-N 0 0 159.192 1.726 10 30 ADEERN C[C@H](C#N)N[C@@H]1CCO[C@@H]1C1CC1 235214959 572704090 /nfs/dbraw/zinc/70/40/90/572704090.db2.gz VREIUYNIGKOSHW-SZEHBUNVSA-N 0 0 180.251 1.056 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)C(=O)OC(C)(C)C 238433130 572704229 /nfs/dbraw/zinc/70/42/29/572704229.db2.gz VZMLNDJARCHESJ-YUMQZZPRSA-N 0 0 198.266 1.218 10 30 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/nfs/dbraw/zinc/71/18/90/572711890.db2.gz HVLICYPOEQDXNF-KCJUWKMLSA-N 0 0 193.246 1.183 10 30 ADEERN CC(C)=CC(C)=NN 254293473 572711933 /nfs/dbraw/zinc/71/19/33/572711933.db2.gz UEMQITMQTMCLAY-UHFFFAOYSA-N 0 0 112.176 1.287 10 30 ADEERN C#CCOC(=O)CSCC=C 307880260 572711934 /nfs/dbraw/zinc/71/19/34/572711934.db2.gz PYZMJJZAOFTFMX-UHFFFAOYSA-N 0 0 170.233 1.082 10 30 ADEERN CCC[C@H]1CCC(=O)N(CC=O)CC1 70611860 572711951 /nfs/dbraw/zinc/71/19/51/572711951.db2.gz WCICFNGCTLXLAI-JTQLQIEISA-N 0 0 197.278 1.614 10 30 ADEERN C#CC[C@H](C)NC(=S)NC(C)C 306687473 572712067 /nfs/dbraw/zinc/71/20/67/572712067.db2.gz HPERSMRXTYBALQ-QMMMGPOBSA-N 0 0 184.308 1.271 10 30 ADEERN C#C[C@H](C)N(C)C(=O)N[C@@H]1C[C@H]1C 306606830 572712079 /nfs/dbraw/zinc/71/20/79/572712079.db2.gz SGPHAZWPIYXBCG-HRDYMLBCSA-N 0 0 180.251 1.058 10 30 ADEERN C=C1C[C@@H](C)O[C@@H](C)[C@@H]1O 306681557 572712087 /nfs/dbraw/zinc/71/20/87/572712087.db2.gz OGLGXJDZFDKVTL-GJMOJQLCSA-N 0 0 142.198 1.101 10 30 ADEERN C=CC[C@]1(C)CO[C@H](CO)C1 306650437 572712106 /nfs/dbraw/zinc/71/21/06/572712106.db2.gz FNIDGPWHTAYYJK-IUCAKERBSA-N 0 0 156.225 1.350 10 30 ADEERN C=C(C)[C@H](O)C1(O)CCCC1 306630683 572712165 /nfs/dbraw/zinc/71/21/65/572712165.db2.gz CUPSGCRGNGOTLR-QMMMGPOBSA-N 0 0 156.225 1.229 10 30 ADEERN C=C(C)COC[C@@H](C)CO 222366574 572712174 /nfs/dbraw/zinc/71/21/74/572712174.db2.gz TZNQHANBLNZCNL-QMMMGPOBSA-N 0 0 144.214 1.208 10 30 ADEERN C=C[C@H]1[C@@H]2CCC[C@@H](O)[C@H]12 306691520 572712256 /nfs/dbraw/zinc/71/22/56/572712256.db2.gz QLJRLFAMCXALNC-RBXMUDONSA-N 0 0 138.210 1.579 10 30 ADEERN C#CCON[C@@H]1C[C@@H](C)[C@H]1C 306600527 572712411 /nfs/dbraw/zinc/71/24/11/572712411.db2.gz ZQLBCRZAFRFPPR-IWSPIJDZSA-N 0 0 153.225 1.185 10 30 ADEERN C=C(C(F)(F)F)[C@@](C)(O)CC=O 308097619 572712528 /nfs/dbraw/zinc/71/25/28/572712528.db2.gz DVSYJAIMJCBFBE-LURJTMIESA-N 0 0 182.141 1.445 10 30 ADEERN C#CC[C@H](N)c1nnc(/C=C\C)o1 308097813 572712572 /nfs/dbraw/zinc/71/25/72/572712572.db2.gz 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/nfs/dbraw/zinc/71/30/21/572713021.db2.gz QXDKMLURPZGMKG-MRVPVSSYSA-N 0 0 158.245 1.085 10 30 ADEERN OCCC1=CC=C[C@H]1S 21991849 572713128 /nfs/dbraw/zinc/71/31/28/572713128.db2.gz MFCIMOFDGZHQAD-SSDOTTSWSA-N 0 0 142.223 1.163 10 30 ADEERN CC(C)C[C@H]1C[C@@]1(C#N)CO 21991199 572713164 /nfs/dbraw/zinc/71/31/64/572713164.db2.gz ZPKLPHJWXLQTEN-DTWKUNHWSA-N 0 0 153.225 1.555 10 30 ADEERN CCC[C@H]1CCC(=O)N(CC#N)CC1 70611848 572713216 /nfs/dbraw/zinc/71/32/16/572713216.db2.gz JMOVCBAWBVFDDX-JTQLQIEISA-N 0 0 194.278 1.939 10 30 ADEERN CC#CC[C@@H](O)c1ccc(C)cn1 306606222 572713287 /nfs/dbraw/zinc/71/32/87/572713287.db2.gz GWCIPWSGDUXHPH-LLVKDONJSA-N 0 0 175.231 1.837 10 30 ADEERN C=CCC[C@]1(O)C[C@@H](C)O[C@@H]1C 306623330 572713300 /nfs/dbraw/zinc/71/33/00/572713300.db2.gz BHFPJZVJCLPTAJ-BBBLOLIVSA-N 0 0 170.252 1.881 10 30 ADEERN CC(C)[C@@H]1CCC(=O)N(CC#N)CC1 70612465 572713372 /nfs/dbraw/zinc/71/33/72/572713372.db2.gz YNIHTNNUMLOAEF-SNVBAGLBSA-N 0 0 194.278 1.795 10 30 ADEERN COCc1oc(C)cc1CC#N 77086613 572713394 /nfs/dbraw/zinc/71/33/94/572713394.db2.gz SKWJXCCQVKBGGW-UHFFFAOYSA-N 0 0 165.192 1.801 10 30 ADEERN C=C(C(F)(F)F)[C@](C)(O)CC=O 308097620 572713446 /nfs/dbraw/zinc/71/34/46/572713446.db2.gz DVSYJAIMJCBFBE-ZCFIWIBFSA-N 0 0 182.141 1.445 10 30 ADEERN C=C[C@H](C(C)C)[C@@H](C)O 306603111 572713459 /nfs/dbraw/zinc/71/34/59/572713459.db2.gz MFXCFZMZJLSCLR-HTQZYQBOSA-N 0 0 128.215 1.825 10 30 ADEERN C#Cc1ccnn1CCC(F)(F)F 306645202 572713475 /nfs/dbraw/zinc/71/34/75/572713475.db2.gz BBWDQRQTMYMNGS-UHFFFAOYSA-N 0 0 188.152 1.817 10 30 ADEERN C=C(COC)[C@@H](O)CCC 306631532 572713501 /nfs/dbraw/zinc/71/35/01/572713501.db2.gz DIMDYMYJTLCRKI-QMMMGPOBSA-N 0 0 144.214 1.350 10 30 ADEERN C=C1[C@H]([C@@H](C)CO)CC[C@]1(C)O 306632351 572713626 /nfs/dbraw/zinc/71/36/26/572713626.db2.gz PACJYAGQXDHELR-HGNGGELXSA-N 0 0 170.252 1.332 10 30 ADEERN C[C@@H](C#N)N1CCc2c(N)cccc21 70614522 572713660 /nfs/dbraw/zinc/71/36/60/572713660.db2.gz HCCKHEQMHMWSBY-QMMMGPOBSA-N 0 0 187.246 1.543 10 30 ADEERN CC#C[C@@H](O)CCSCC 306640398 572713676 /nfs/dbraw/zinc/71/36/76/572713676.db2.gz PKYWUBUTCDZODG-MRVPVSSYSA-N 0 0 158.266 1.514 10 30 ADEERN C=C[C@H](C)[C@@H](O)C1=NC(C)(C)CO1 306612795 572713740 /nfs/dbraw/zinc/71/37/40/572713740.db2.gz JFUWOURGHJBRSW-JGVFFNPUSA-N 0 0 183.251 1.377 10 30 ADEERN C[C@H](C#N)N1CCc2c(N)cccc21 70614523 572713768 /nfs/dbraw/zinc/71/37/68/572713768.db2.gz HCCKHEQMHMWSBY-MRVPVSSYSA-N 0 0 187.246 1.543 10 30 ADEERN CCC[C@@H]1CCC(=O)N(CC#N)CC1 70611847 572713968 /nfs/dbraw/zinc/71/39/68/572713968.db2.gz JMOVCBAWBVFDDX-SNVBAGLBSA-N 0 0 194.278 1.939 10 30 ADEERN CN(C)N=Cc1ccc([N+](=O)[O-])o1 254301645 572714092 /nfs/dbraw/zinc/71/40/92/572714092.db2.gz XYIYFWBUHGQCHD-UHFFFAOYSA-N 0 0 183.167 1.083 10 30 ADEERN C=CC[C@H](N)c1nnc(/C=C\C)o1 308097793 572714174 /nfs/dbraw/zinc/71/41/74/572714174.db2.gz BVNBOVMUUBCPLY-NGAMADIESA-N 0 0 179.223 1.679 10 30 ADEERN C=CCCOc1cc(Cl)nc(N)n1 87795649 572714232 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0 0 192.262 1.061 10 30 ADEERN C#CCC[C@@]1(O)CCC[C@@H](OC)C1 234803114 572722000 /nfs/dbraw/zinc/72/20/00/572722000.db2.gz IXVVALZERBEOBZ-GHMZBOCLSA-N 0 0 182.263 1.720 10 30 ADEERN C#CCON[C@@H]1C[C@H](C)[C@@H]1C 306600528 572722001 /nfs/dbraw/zinc/72/20/01/572722001.db2.gz ZQLBCRZAFRFPPR-XHNCKOQMSA-N 0 0 153.225 1.185 10 30 ADEERN C=CCCN(C)C(=O)[C@H](C)S 307884802 572722009 /nfs/dbraw/zinc/72/20/09/572722009.db2.gz WBUMNTLZBOBURF-ZETCQYMHSA-N 0 0 173.281 1.339 10 30 ADEERN CC[C@@H](C)C(=O)N1CCC[C@@H]1C#N 70662140 572722017 /nfs/dbraw/zinc/72/20/17/572722017.db2.gz GMQKUYANLLUYIA-RKDXNWHRSA-N 0 0 180.251 1.547 10 30 ADEERN C#CC[C@@H](C)OC(=O)NCC=C 238445845 572722027 /nfs/dbraw/zinc/72/20/27/572722027.db2.gz PSJGMVGDICGTEO-MRVPVSSYSA-N 0 0 167.208 1.310 10 30 ADEERN C/C=C/CN1CCC[C@H]1C#N 70662329 572722041 /nfs/dbraw/zinc/72/20/41/572722041.db2.gz BMXHLZNBICXHCF-HPOULIHZSA-N 0 0 150.225 1.550 10 30 ADEERN C#CC(C#C)(CCO)c1ccc(C)cc1 238445706 572722072 /nfs/dbraw/zinc/72/20/72/572722072.db2.gz ZQEMJMYFOCENCI-UHFFFAOYSA-N 0 0 198.265 1.882 10 30 ADEERN CON=C1CC(=O)c2ccccc21 254318944 572722286 /nfs/dbraw/zinc/72/22/86/572722286.db2.gz LHWKCOYWFYXBAK-UHFFFAOYSA-N 0 0 175.187 1.950 10 30 ADEERN C[C@@H]1C[C@H]1C(=O)N[C@@H](C#N)C1CC1 70650635 572722173 /nfs/dbraw/zinc/72/21/73/572722173.db2.gz OSEBGQHAJNQUFU-VDAHYXPESA-N 0 0 178.235 1.061 10 30 ADEERN C#C[C@@H](C)Nc1nccc2nc[nH]c12 714216902 572722241 /nfs/dbraw/zinc/72/22/41/572722241.db2.gz ACGWCCWVCHTPJP-SSDOTTSWSA-N 0 0 186.218 1.392 10 30 ADEERN C=C[C@@H](C)[C@@H](C=O)CCC(=O)OC 204961328 572722475 /nfs/dbraw/zinc/72/24/75/572722475.db2.gz WYKUMHMYAREHRM-RKDXNWHRSA-N 0 0 184.235 1.577 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)N[C@@H](C#N)C1CC1 70650634 572722544 /nfs/dbraw/zinc/72/25/44/572722544.db2.gz OSEBGQHAJNQUFU-XVYDVKMFSA-N 0 0 178.235 1.061 10 30 ADEERN C=C(C)CONCCCC 306615708 572722628 /nfs/dbraw/zinc/72/26/28/572722628.db2.gz PKMSHQUHEBUNCD-UHFFFAOYSA-N 0 0 143.230 1.884 10 30 ADEERN C#CCCC(=O)NC1CC=CC1 306631359 572722635 /nfs/dbraw/zinc/72/26/35/572722635.db2.gz NMJBWQNUVSTZJS-UHFFFAOYSA-N 0 0 163.220 1.235 10 30 ADEERN C=C1C[C@@H](C(=C)C)[C@@H](CO)O1 306674065 572722641 /nfs/dbraw/zinc/72/26/41/572722641.db2.gz PHZSDSCSTOVRID-DTWKUNHWSA-N 0 0 154.209 1.474 10 30 ADEERN C=CCOC[C@](C)(C=O)C[C@@H](C)C=O 238452461 572722651 /nfs/dbraw/zinc/72/26/51/572722651.db2.gz WDRNUZVAXCOBQK-MNOVXSKESA-N 0 0 198.262 1.619 10 30 ADEERN C=CC[C@]1(C)O[C@H]1[C@H](C)O 306651185 572722745 /nfs/dbraw/zinc/72/27/45/572722745.db2.gz FSLBVELVJXDSJG-FXQIFTODSA-N 0 0 142.198 1.101 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1C(=O)[C@H]2CCC[C@@H]21 306621210 572722752 /nfs/dbraw/zinc/72/27/52/572722752.db2.gz YYWPAEQDUBGTIS-QEYWKRMJSA-N 0 0 180.247 1.539 10 30 ADEERN CC#C[C@@]1(O)CCc2c(F)cccc21 306638224 572722768 /nfs/dbraw/zinc/72/27/68/572722768.db2.gz GHIJCXAJAZICPJ-GFCCVEGCSA-N 0 0 190.217 1.983 10 30 ADEERN CCn1cncc1/C=C(\C)C(C)=O 308099475 572722769 /nfs/dbraw/zinc/72/27/69/572722769.db2.gz ACDFTIUCASIJTI-VMPITWQZSA-N 0 0 178.235 1.895 10 30 ADEERN CO[C@@H]1CCC[C@@](C#N)(OC)C1 234804271 572722837 /nfs/dbraw/zinc/72/28/37/572722837.db2.gz PHTLFYVKAJHDOL-RKDXNWHRSA-N 0 0 169.224 1.484 10 30 ADEERN C[C@@H](CC#N)N[C@@H](C)C(F)(F)F 308105696 572725350 /nfs/dbraw/zinc/72/53/50/572725350.db2.gz HVGJUZDEBCEEQU-WDSKDSINSA-N 0 0 180.173 1.829 10 30 ADEERN C=C[C@H]([C@H](C)O)[C@@H](O)c1ccccc1 238457392 572722889 /nfs/dbraw/zinc/72/28/89/572722889.db2.gz ARIKGPLMPPZWCO-WCQGTBRESA-N 0 0 192.258 1.903 10 30 ADEERN C=C[C@@]1(C)CC[C@@H](O)C1 306636849 572722913 /nfs/dbraw/zinc/72/29/13/572722913.db2.gz BEDGQACDIOQOEM-SFYZADRCSA-N 0 0 126.199 1.724 10 30 ADEERN C=C1[C@@H](O)C[C@@H](C(=C)C)C[C@@H]1OC=O 306687655 572722926 /nfs/dbraw/zinc/72/29/26/572722926.db2.gz HYSBIPRPOGLHMK-VWYCJHECSA-N 0 0 196.246 1.431 10 30 ADEERN C/C=C/CN1CCC[C@@H]1C#N 70662328 572722950 /nfs/dbraw/zinc/72/29/50/572722950.db2.gz BMXHLZNBICXHCF-GKQMSVHHSA-N 0 0 150.225 1.550 10 30 ADEERN C=CCC[NH2+][C@@H]1CC[C@H]1C(=O)[O-] 236438066 572722957 /nfs/dbraw/zinc/72/29/57/572722957.db2.gz YYDJWGVHZNWPKS-HTQZYQBOSA-N 0 0 169.224 1.015 10 30 ADEERN CCCc1nc2ccnc(C#N)c2[nH]1 204893399 572722959 /nfs/dbraw/zinc/72/29/59/572722959.db2.gz FSZHDICPELRRSP-UHFFFAOYSA-N 0 0 186.218 1.782 10 30 ADEERN C=C(C)[C@H](C)OC(=O)CC(C)=O 238455662 572722971 /nfs/dbraw/zinc/72/29/71/572722971.db2.gz AADGJRLMCSPLOK-QMMMGPOBSA-N 0 0 170.208 1.473 10 30 ADEERN N/C(=N/O)[C@H]1CCC[N@@H+]1C1CCCC1 70661521 572722979 /nfs/dbraw/zinc/72/29/79/572722979.db2.gz CCCPEKNFCZCVHH-SECBINFHSA-N 0 0 197.282 1.140 10 30 ADEERN C#C[C@@H](C)Oc1nc(N)c(F)cc1F 235233242 572722990 /nfs/dbraw/zinc/72/29/90/572722990.db2.gz XTFVRNSGDAAFDG-RXMQYKEDSA-N 0 0 198.172 1.343 10 30 ADEERN C=C(C)[C@@H]1C[C@@H](O)C(=C)[C@H](OC=O)C1 306687652 572722998 /nfs/dbraw/zinc/72/29/98/572722998.db2.gz HYSBIPRPOGLHMK-GMTAPVOTSA-N 0 0 196.246 1.431 10 30 ADEERN C[C@](S)(CCCS)CC(N)=O 238452869 572723039 /nfs/dbraw/zinc/72/30/39/572723039.db2.gz QEMIHHPWXDTGHH-ZETCQYMHSA-N 0 0 193.337 1.260 10 30 ADEERN Cc1cc(N)ccc1-n1cc(C#N)cn1 238454060 572723086 /nfs/dbraw/zinc/72/30/86/572723086.db2.gz YSHLDWGUZRBGJK-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN C[C@]1(C[C@H](O)Cc2ccccc2)CO1 238456546 572723099 /nfs/dbraw/zinc/72/30/99/572723099.db2.gz YSSUPUAVBNNRBB-NEPJUHHUSA-N 0 0 192.258 1.769 10 30 ADEERN C[C@H](O)C[C@H]1O[C@@H]1C[Si](C)(C)C 238451005 572723106 /nfs/dbraw/zinc/72/31/06/572723106.db2.gz LABTVAJKCHNXDI-DJLDLDEBSA-N 0 0 188.343 1.863 10 30 ADEERN C=C(C)CCC1(CO)OCCO1 306667501 572723112 /nfs/dbraw/zinc/72/31/12/572723112.db2.gz DNPCRLNOFOLBCE-UHFFFAOYSA-N 0 0 172.224 1.078 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)N[C@@H](C#N)C1CC1 70650633 572723131 /nfs/dbraw/zinc/72/31/31/572723131.db2.gz OSEBGQHAJNQUFU-YEPSODPASA-N 0 0 178.235 1.061 10 30 ADEERN C[C@@H](C=O)CC(C)(C)CC=O 238453161 572723135 /nfs/dbraw/zinc/72/31/35/572723135.db2.gz GBDQGIQRUPWLFB-MRVPVSSYSA-N 0 0 156.225 1.827 10 30 ADEERN C=C[C@@H]1CCC[C@H]1[C@H](O)C#CCOC 306667044 572723147 /nfs/dbraw/zinc/72/31/47/572723147.db2.gz JMBGTGYDSZGHFB-IJLUTSLNSA-N 0 0 194.274 1.599 10 30 ADEERN C[C@]1(C[C@@H](O)Cc2ccccc2)CO1 238456450 572723155 /nfs/dbraw/zinc/72/31/55/572723155.db2.gz YSSUPUAVBNNRBB-RYUDHWBXSA-N 0 0 192.258 1.769 10 30 ADEERN C=CCC(=O)C[C@H](O)[C@@H]1C[C@@H]1C 238451032 572723160 /nfs/dbraw/zinc/72/31/60/572723160.db2.gz QXQFMMJRVVXCFR-SFGNSQDASA-N 0 0 168.236 1.539 10 30 ADEERN C=C[C@]12CC[C@@H](O)[C@H]1C2 306695681 572723189 /nfs/dbraw/zinc/72/31/89/572723189.db2.gz VHBVDSWZFQNAQZ-BWZBUEFSSA-N 0 0 124.183 1.333 10 30 ADEERN N/C(=N/O)[C@@H]1CCC[N@@H+]1C1CCCC1 70661522 572723222 /nfs/dbraw/zinc/72/32/22/572723222.db2.gz CCCPEKNFCZCVHH-VIFPVBQESA-N 0 0 197.282 1.140 10 30 ADEERN C[C@H](O)C[C@H]1[C@@H](CC=O)C1(C)C 238451110 572723231 /nfs/dbraw/zinc/72/32/31/572723231.db2.gz ZDYVFEMINNDACQ-YIZRAAEISA-N 0 0 170.252 1.619 10 30 ADEERN N#C[C@@H]1CCCN1CC(F)(F)F 70662325 572723258 /nfs/dbraw/zinc/72/32/58/572723258.db2.gz BPKYLJHWKJYJKD-LURJTMIESA-N 0 0 178.157 1.537 10 30 ADEERN C[C@@H](C=O)Cc1ccc(C#N)c(C#N)c1 238457463 572723259 /nfs/dbraw/zinc/72/32/59/572723259.db2.gz XGYBZUGLRCMNIB-SECBINFHSA-N 0 0 198.225 1.807 10 30 ADEERN C=C(C)[C@@H]1C=C[C@H](C)[C@@H]1CO 306669985 572723290 /nfs/dbraw/zinc/72/32/90/572723290.db2.gz LJMWMAVMNBPHSG-GUBZILKMSA-N 0 0 152.237 1.993 10 30 ADEERN CC#C[C@@](C)(O)C(C)(C)OC 306675742 572723308 /nfs/dbraw/zinc/72/33/08/572723308.db2.gz UFUWIWIAMHQZLJ-SECBINFHSA-N 0 0 156.225 1.186 10 30 ADEERN C=CCC[C@@H](C(C)=O)[C@H](C)O 238457762 572723321 /nfs/dbraw/zinc/72/33/21/572723321.db2.gz RGSRQZGUHHNRLY-IONNQARKSA-N 0 0 156.225 1.539 10 30 ADEERN C[C@H](O)C[C@H]1O[C@@H]1Cc1ccccc1 238451018 572723324 /nfs/dbraw/zinc/72/33/24/572723324.db2.gz RPBGNMAAJKYNLF-MVWJERBFSA-N 0 0 192.258 1.767 10 30 ADEERN C#CCCCNc1cnc(Cl)cn1 306604708 572723329 /nfs/dbraw/zinc/72/33/29/572723329.db2.gz FEBSYSDOBSHEKL-UHFFFAOYSA-N 0 0 195.653 1.955 10 30 ADEERN C[C@@H](C#CCCO)OC(=O)C(C)(C)C 238455348 572723362 /nfs/dbraw/zinc/72/33/62/572723362.db2.gz XGKCEPMSHWQYPE-VIFPVBQESA-N 0 0 198.262 1.350 10 30 ADEERN C#CCCN(C)c1nc(C)cs1 306606816 572723401 /nfs/dbraw/zinc/72/34/01/572723401.db2.gz SEZRCTLTIBROCX-UHFFFAOYSA-N 0 0 180.276 1.911 10 30 ADEERN C[C@](N)(C#N)Cn1ccc2ccccc21 238456603 572723445 /nfs/dbraw/zinc/72/34/45/572723445.db2.gz AUNYWSSUYQSQGC-LBPRGKRZSA-N 0 0 199.257 1.882 10 30 ADEERN C=C[C@@H](O)[C@]1(C)CCCCO1 306690686 572723466 /nfs/dbraw/zinc/72/34/66/572723466.db2.gz PNMRVKQLDROWAK-BDAKNGLRSA-N 0 0 156.225 1.493 10 30 ADEERN C#CC[C@@]1(CC=C)C(=O)CCC[C@H]1O 306682213 572723469 /nfs/dbraw/zinc/72/34/69/572723469.db2.gz QLJAFEIFTQOXPM-PWSUYJOCSA-N 0 0 192.258 1.686 10 30 ADEERN C#CCN1C(=O)C2CCC1CC2 306602744 572723472 /nfs/dbraw/zinc/72/34/72/572723472.db2.gz WGZURMSZIXYCDI-UHFFFAOYSA-N 0 0 163.220 1.021 10 30 ADEERN C#CCO[C@@](C)(C=O)c1ccccc1 238452697 572723510 /nfs/dbraw/zinc/72/35/10/572723510.db2.gz KSVVQQSVMIIUCG-LBPRGKRZSA-N 0 0 188.226 1.751 10 30 ADEERN C=C[C@]1(O)CC[C@@H]2C[C@H](O)CC[C@@]21C 306676957 572723514 /nfs/dbraw/zinc/72/35/14/572723514.db2.gz XPPCWODIBQXRTB-WYUUTHIRSA-N 0 0 196.290 1.865 10 30 ADEERN C#C[C@@H](C)N[S@](=O)C1CCCC1 306657419 572723518 /nfs/dbraw/zinc/72/35/18/572723518.db2.gz JUCBKZYXYMUWEZ-PRHODGIISA-N 0 0 185.292 1.204 10 30 ADEERN CC(C)=CC(=O)c1ccc(C)nn1 306659316 572723530 /nfs/dbraw/zinc/72/35/30/572723530.db2.gz OULOXPHOGOWSAJ-UHFFFAOYSA-N 0 0 176.219 1.934 10 30 ADEERN C=C[C@]1(O)CC[C@@H]2C[C@@H](O)CC[C@]21C 306676955 572723584 /nfs/dbraw/zinc/72/35/84/572723584.db2.gz XPPCWODIBQXRTB-KXNHARMFSA-N 0 0 196.290 1.865 10 30 ADEERN C=C[C@@H](C)[C@H](C=O)CCC(=O)OC 204961285 572723592 /nfs/dbraw/zinc/72/35/92/572723592.db2.gz WYKUMHMYAREHRM-BDAKNGLRSA-N 0 0 184.235 1.577 10 30 ADEERN CC[C@H](C)C(=O)N1CCCC[C@H]1C#N 70662584 572723612 /nfs/dbraw/zinc/72/36/12/572723612.db2.gz RQPXMROTHOATSA-UWVGGRQHSA-N 0 0 194.278 1.937 10 30 ADEERN C=C(C)CN1CCCC[C@H]1C#N 70662688 572723617 /nfs/dbraw/zinc/72/36/17/572723617.db2.gz MQBCVCCYRGPMJA-JTQLQIEISA-N 0 0 164.252 1.941 10 30 ADEERN C[C@H](O)[C@@H](CC=O)c1ccccc1 238457717 572723626 /nfs/dbraw/zinc/72/36/26/572723626.db2.gz KQACIZFQQMQGDX-GXSJLCMTSA-N 0 0 178.231 1.740 10 30 ADEERN CC(C)(O)CN1CCCC[C@H]1C#N 70662730 572723638 /nfs/dbraw/zinc/72/36/38/572723638.db2.gz IDRFQUAXWJDHBU-VIFPVBQESA-N 0 0 182.267 1.135 10 30 ADEERN C#C[C@@H](O)CC(C)(C)SC 306659274 572723642 /nfs/dbraw/zinc/72/36/42/572723642.db2.gz LJNNBFHZOLADJD-SSDOTTSWSA-N 0 0 158.266 1.512 10 30 ADEERN CCCNC(=O)N1CCCC[C@H]1C#N 70662600 572723651 /nfs/dbraw/zinc/72/36/51/572723651.db2.gz SNQUTKOUKRGXGU-VIFPVBQESA-N 0 0 195.266 1.484 10 30 ADEERN N#C[C@@H]1CCCCN1C(=O)CC1CC1 70662591 572723659 /nfs/dbraw/zinc/72/36/59/572723659.db2.gz ADAFHKBAFGVEPN-JTQLQIEISA-N 0 0 192.262 1.691 10 30 ADEERN CC(C)(O)CN1CCCC[C@@H]1C#N 70662729 572723663 /nfs/dbraw/zinc/72/36/63/572723663.db2.gz IDRFQUAXWJDHBU-SECBINFHSA-N 0 0 182.267 1.135 10 30 ADEERN C=C[C@H](O)[C@@H]1C[C@@H]1CC 306640949 572723666 /nfs/dbraw/zinc/72/36/66/572723666.db2.gz LETSGCFCMKBMSA-RNJXMRFFSA-N 0 0 126.199 1.579 10 30 ADEERN C/C=C/CN1CCCC[C@H]1C#N 70662654 572723682 /nfs/dbraw/zinc/72/36/82/572723682.db2.gz HRJHGPXYGIMDFI-PBKGFPTLSA-N 0 0 164.252 1.941 10 30 ADEERN N#C[C@H]1CCCCN1C(=O)C1CC1 70662574 572723692 /nfs/dbraw/zinc/72/36/92/572723692.db2.gz HIOGLOZNCKONCK-SECBINFHSA-N 0 0 178.235 1.301 10 30 ADEERN COCCN1CCCC[C@@H]1C#N 70662649 572723707 /nfs/dbraw/zinc/72/37/07/572723707.db2.gz SONSKNJHLLFSQL-SECBINFHSA-N 0 0 168.240 1.011 10 30 ADEERN N#C[C@@H]1CCCN1CC(F)F 70662446 572723712 /nfs/dbraw/zinc/72/37/12/572723712.db2.gz VUIZFWIGYJTHGH-LURJTMIESA-N 0 0 160.167 1.239 10 30 ADEERN N#C[C@H]1CCCCN1C[C@@H]1CCCO1 70662668 572723734 /nfs/dbraw/zinc/72/37/34/572723734.db2.gz AZEBXRKGBIZXOD-MNOVXSKESA-N 0 0 194.278 1.543 10 30 ADEERN CC[C@H](C)C(=O)N1CCCC[C@@H]1C#N 70662582 572723740 /nfs/dbraw/zinc/72/37/40/572723740.db2.gz RQPXMROTHOATSA-VHSXEESVSA-N 0 0 194.278 1.937 10 30 ADEERN N#C[C@H]1CCCN1C1CCOCC1 70662463 572723777 /nfs/dbraw/zinc/72/37/77/572723777.db2.gz HAKZMHDJQGJYRR-SNVBAGLBSA-N 0 0 180.251 1.153 10 30 ADEERN C/C=C/CN1CCCC[C@@H]1C#N 70662653 572723790 /nfs/dbraw/zinc/72/37/90/572723790.db2.gz HRJHGPXYGIMDFI-VMZHVLLKSA-N 0 0 164.252 1.941 10 30 ADEERN N#C[C@@H]1CCCCN1C[C@@H]1CCCO1 70662667 572723796 /nfs/dbraw/zinc/72/37/96/572723796.db2.gz AZEBXRKGBIZXOD-QWRGUYRKSA-N 0 0 194.278 1.543 10 30 ADEERN C=C(Cl)C[NH2+][C@@H]1CC[C@H]1C(=O)[O-] 236437860 572723804 /nfs/dbraw/zinc/72/38/04/572723804.db2.gz KODHMPIRVUXRSZ-RNFRBKRXSA-N 0 0 189.642 1.192 10 30 ADEERN C=CCO[C@@H]1CC=CC[C@@H]1O 306681268 572723808 /nfs/dbraw/zinc/72/38/08/572723808.db2.gz NOQQBEZEWVROCQ-DTWKUNHWSA-N 0 0 154.209 1.269 10 30 ADEERN CC[C@H](C#N)N1CCCC[C@@H]1C#N 70662680 572723809 /nfs/dbraw/zinc/72/38/09/572723809.db2.gz TYVLMWCDTMGBQO-NXEZZACHSA-N 0 0 177.251 1.667 10 30 ADEERN C=C(C)CN1CCCC[C@@H]1C#N 70662687 572723824 /nfs/dbraw/zinc/72/38/24/572723824.db2.gz MQBCVCCYRGPMJA-SNVBAGLBSA-N 0 0 164.252 1.941 10 30 ADEERN CCCN1CCCC[C@@H]1C#N 70662711 572723826 /nfs/dbraw/zinc/72/38/26/572723826.db2.gz GGIITHPISWNIBY-SECBINFHSA-N 0 0 152.241 1.774 10 30 ADEERN C#C[C@@](C)(CC)N1C(=O)C[C@H](C)C1=O 306679116 572723827 /nfs/dbraw/zinc/72/38/27/572723827.db2.gz HVLICYPOEQDXNF-KWQFWETISA-N 0 0 193.246 1.183 10 30 ADEERN N#C[C@@H]1CCCN1C1CCOCC1 70662464 572723856 /nfs/dbraw/zinc/72/38/56/572723856.db2.gz HAKZMHDJQGJYRR-JTQLQIEISA-N 0 0 180.251 1.153 10 30 ADEERN CC[C@@H](C)C(=O)N1CCCC[C@H]1C#N 70662583 572723874 /nfs/dbraw/zinc/72/38/74/572723874.db2.gz RQPXMROTHOATSA-ZJUUUORDSA-N 0 0 194.278 1.937 10 30 ADEERN CCCNC(=O)N1CCCC[C@@H]1C#N 70662599 572723891 /nfs/dbraw/zinc/72/38/91/572723891.db2.gz SNQUTKOUKRGXGU-SECBINFHSA-N 0 0 195.266 1.484 10 30 ADEERN C#C[C@](C)(CC)N1C(=O)C[C@H](C)C1=O 306679100 572723893 /nfs/dbraw/zinc/72/38/93/572723893.db2.gz HVLICYPOEQDXNF-GZMMTYOYSA-N 0 0 193.246 1.183 10 30 ADEERN N#C[C@H]1CCCCN1[C@@H]1CCOC1 70662658 572723908 /nfs/dbraw/zinc/72/39/08/572723908.db2.gz YLKQFMZHOWAUBZ-NXEZZACHSA-N 0 0 180.251 1.153 10 30 ADEERN CC[C@@H](C)C(=O)N1CCCC[C@@H]1C#N 70662581 572723912 /nfs/dbraw/zinc/72/39/12/572723912.db2.gz RQPXMROTHOATSA-NXEZZACHSA-N 0 0 194.278 1.937 10 30 ADEERN CONCc1ccc(OC)c(C#N)c1 83730272 572723914 /nfs/dbraw/zinc/72/39/14/572723914.db2.gz BIIMJJQVBRWNHH-UHFFFAOYSA-N 0 0 192.218 1.218 10 30 ADEERN C=C[C@@H](C)N1CCCC[C@@H]1C#N 70662640 572723916 /nfs/dbraw/zinc/72/39/16/572723916.db2.gz DSWYXGJZXYRUQB-NXEZZACHSA-N 0 0 164.252 1.939 10 30 ADEERN CC#CCSCc1ccno1 306646207 572723919 /nfs/dbraw/zinc/72/39/19/572723919.db2.gz BTLFGNIADYEUAZ-UHFFFAOYSA-N 0 0 167.233 1.931 10 30 ADEERN COC[C@H](C)N1CCCC[C@@H]1C#N 70662737 572723927 /nfs/dbraw/zinc/72/39/27/572723927.db2.gz JIWYQNGPCPKCKL-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H]1[C@H](CC=O)C(=O)N1OC(C)(C)C 238457543 572723932 /nfs/dbraw/zinc/72/39/32/572723932.db2.gz VULZEZVVPMZKAQ-SFYZADRCSA-N 0 0 199.250 1.152 10 30 ADEERN C=C(C)[C@@H]1CC[C@H](O)[C@H]1C(=O)OC 306696006 572723944 /nfs/dbraw/zinc/72/39/44/572723944.db2.gz VYYHZEGIAYADMS-CIUDSAMLSA-N 0 0 184.235 1.123 10 30 ADEERN C=CCN1CCCC[C@@H]1C#N 70662723 572723984 /nfs/dbraw/zinc/72/39/84/572723984.db2.gz FPOPYQQQWCBQJO-SECBINFHSA-N 0 0 150.225 1.550 10 30 ADEERN C=C[C@H](C)[C@@H](C=O)CCC(=O)OC 204961310 572723985 /nfs/dbraw/zinc/72/39/85/572723985.db2.gz WYKUMHMYAREHRM-DTWKUNHWSA-N 0 0 184.235 1.577 10 30 ADEERN C[C@@H](C=O)Cc1ccc(C#N)cc1C#N 238457598 572723988 /nfs/dbraw/zinc/72/39/88/572723988.db2.gz YYYXDRQDDDPINR-SECBINFHSA-N 0 0 198.225 1.807 10 30 ADEERN CCCN1CCC[C@H]1C#N 70662428 572723989 /nfs/dbraw/zinc/72/39/89/572723989.db2.gz SPQWUGSVUHTLRD-QMMMGPOBSA-N 0 0 138.214 1.384 10 30 ADEERN N#C[C@H]1CCCN1CC(F)F 70662445 572724003 /nfs/dbraw/zinc/72/40/03/572724003.db2.gz VUIZFWIGYJTHGH-ZCFIWIBFSA-N 0 0 160.167 1.239 10 30 ADEERN N#C[C@@H]1CCCCN1CC(F)(F)F 70662647 572724008 /nfs/dbraw/zinc/72/40/08/572724008.db2.gz FFVWSMZIKOLSKS-ZETCQYMHSA-N 0 0 192.184 1.927 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1C#N 70662561 572724025 /nfs/dbraw/zinc/72/40/25/572724025.db2.gz SZZHLLBXCKWFNU-BBBLOLIVSA-N 0 0 192.262 1.547 10 30 ADEERN N#C[C@H]1CCCCN1CC(F)(F)F 70662648 572724013 /nfs/dbraw/zinc/72/40/13/572724013.db2.gz FFVWSMZIKOLSKS-SSDOTTSWSA-N 0 0 192.184 1.927 10 30 ADEERN C=CCN1CCCC[C@H]1C#N 70662724 572724030 /nfs/dbraw/zinc/72/40/30/572724030.db2.gz FPOPYQQQWCBQJO-VIFPVBQESA-N 0 0 150.225 1.550 10 30 ADEERN C[C@@H]1C[C@H]1C(=O)N1CCCC[C@@H]1C#N 70662563 572724034 /nfs/dbraw/zinc/72/40/34/572724034.db2.gz SZZHLLBXCKWFNU-OPRDCNLKSA-N 0 0 192.262 1.547 10 30 ADEERN N#C[C@@H]1CCCCN1C(=O)NC1CC1 70662607 572724041 /nfs/dbraw/zinc/72/40/41/572724041.db2.gz PGENFGJCHJFRFG-VIFPVBQESA-N 0 0 193.250 1.236 10 30 ADEERN N#C[C@@H]1CCCCN1[C@@H]1CCOC1 70662657 572724047 /nfs/dbraw/zinc/72/40/47/572724047.db2.gz YLKQFMZHOWAUBZ-VHSXEESVSA-N 0 0 180.251 1.153 10 30 ADEERN N#C[C@H]1CCCCN1CC(F)F 70662722 572724057 /nfs/dbraw/zinc/72/40/57/572724057.db2.gz KROIZXAVEHPYJZ-SSDOTTSWSA-N 0 0 174.194 1.630 10 30 ADEERN COc1ccc(CCO)cc1C#N 83730017 572724101 /nfs/dbraw/zinc/72/41/01/572724101.db2.gz ZTOUVDOYVAIWRN-UHFFFAOYSA-N 0 0 177.203 1.102 10 30 ADEERN C=C[C@H](C)N1CCCC[C@@H]1C#N 70662639 572724106 /nfs/dbraw/zinc/72/41/06/572724106.db2.gz DSWYXGJZXYRUQB-VHSXEESVSA-N 0 0 164.252 1.939 10 30 ADEERN N#C[C@@H]1CCCCN1CC(F)F 70662721 572724113 /nfs/dbraw/zinc/72/41/13/572724113.db2.gz KROIZXAVEHPYJZ-ZETCQYMHSA-N 0 0 174.194 1.630 10 30 ADEERN N#C[C@H]1CCCCN1C(=O)NC1CC1 70662608 572724118 /nfs/dbraw/zinc/72/41/18/572724118.db2.gz PGENFGJCHJFRFG-SECBINFHSA-N 0 0 193.250 1.236 10 30 ADEERN COC[C@@H](C)N1CCC[C@@H]1C#N 70662472 572724134 /nfs/dbraw/zinc/72/41/34/572724134.db2.gz NRCVHZFOOVBTTG-RKDXNWHRSA-N 0 0 168.240 1.009 10 30 ADEERN COC[C@@H](C)N1CCCC[C@@H]1C#N 70662738 572724080 /nfs/dbraw/zinc/72/40/80/572724080.db2.gz JIWYQNGPCPKCKL-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN COCCN1CCCC[C@H]1C#N 70662650 572724094 /nfs/dbraw/zinc/72/40/94/572724094.db2.gz SONSKNJHLLFSQL-VIFPVBQESA-N 0 0 168.240 1.011 10 30 ADEERN COC[C@H](C)N1CCC[C@@H]1C#N 70662471 572724097 /nfs/dbraw/zinc/72/40/97/572724097.db2.gz NRCVHZFOOVBTTG-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@@H](C#N)N1CCCC[C@@H]1C#N 70662679 572724168 /nfs/dbraw/zinc/72/41/68/572724168.db2.gz TYVLMWCDTMGBQO-VHSXEESVSA-N 0 0 177.251 1.667 10 30 ADEERN N#C[C@@H]1CCCCN1C(=O)C1CC1 70662573 572724175 /nfs/dbraw/zinc/72/41/75/572724175.db2.gz HIOGLOZNCKONCK-VIFPVBQESA-N 0 0 178.235 1.301 10 30 ADEERN CCCN1CCCC[C@H]1C#N 70662712 572724188 /nfs/dbraw/zinc/72/41/88/572724188.db2.gz GGIITHPISWNIBY-VIFPVBQESA-N 0 0 152.241 1.774 10 30 ADEERN N#C[C@@H]1CCCCN1[C@@H]1CCC[C@@H]1O 70662727 572724200 /nfs/dbraw/zinc/72/42/00/572724200.db2.gz BVHYGECALCAPBL-AXFHLTTASA-N 0 0 194.278 1.278 10 30 ADEERN N#C[C@H]1CCCCN1C(=O)CC1CC1 70662592 572724211 /nfs/dbraw/zinc/72/42/11/572724211.db2.gz ADAFHKBAFGVEPN-SNVBAGLBSA-N 0 0 192.262 1.691 10 30 ADEERN CO[C@@H]1CCCC[C@@]1(C#N)NC1CC1 234803973 572724256 /nfs/dbraw/zinc/72/42/56/572724256.db2.gz YLAQWCMLEDVUDD-MNOVXSKESA-N 0 0 194.278 1.590 10 30 ADEERN C=C1CC[C@@H]2CC(=O)C[C@H](O)[C@@]12C 306689811 572724367 /nfs/dbraw/zinc/72/43/67/572724367.db2.gz OTDBOURMMIWFPT-MIMYLULJSA-N 0 0 180.247 1.683 10 30 ADEERN C=C[C@H]1C[C@@H](OC)[C@H]2OC(C)(C)O[C@@H]12 306664824 572724395 /nfs/dbraw/zinc/72/43/95/572724395.db2.gz SLAVNYPGRYYCAS-QCLAVDOMSA-N 0 0 198.262 1.727 10 30 ADEERN C=C[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2CO 306683953 572724400 /nfs/dbraw/zinc/72/44/00/572724400.db2.gz YCTXRZULUNEXCY-UTINFBMNSA-N 0 0 152.237 1.827 10 30 ADEERN Cc1c(CO)cccc1OC[C@@H]1CO1 238457164 572724443 /nfs/dbraw/zinc/72/44/43/572724443.db2.gz QGQPWMHJDKCQHE-JTQLQIEISA-N 0 0 194.230 1.265 10 30 ADEERN Cc1c(CO)cccc1OC[C@H]1CO1 238457179 572724474 /nfs/dbraw/zinc/72/44/74/572724474.db2.gz QGQPWMHJDKCQHE-SNVBAGLBSA-N 0 0 194.230 1.265 10 30 ADEERN C=C(CSCC[C@H](C)[NH3+])C(=O)[O-] 85316491 572724502 /nfs/dbraw/zinc/72/45/02/572724502.db2.gz SPKKGSQFWWGHOF-ZETCQYMHSA-N 0 0 189.280 1.098 10 30 ADEERN C=C[C@@H](CO)[C@](C)(O)c1ccccc1 238451413 572724510 /nfs/dbraw/zinc/72/45/10/572724510.db2.gz KTPAVCUAVPFULC-JQWIXIFHSA-N 0 0 192.258 1.689 10 30 ADEERN CC(=O)O[C@@H](C)C#CCCCCC=O 238457436 572724579 /nfs/dbraw/zinc/72/45/79/572724579.db2.gz CLDZCUVUQKWTEC-JTQLQIEISA-N 0 0 196.246 1.701 10 30 ADEERN C[C@]1(CCc2ccccc2)O[C@H]1CO 238452822 572724597 /nfs/dbraw/zinc/72/45/97/572724597.db2.gz NJRXMWQHVCQTQF-NWDGAFQWSA-N 0 0 192.258 1.769 10 30 ADEERN C=C(/C=C/CCCO)[C@H](C)OC(C)=O 238457503 572724607 /nfs/dbraw/zinc/72/46/07/572724607.db2.gz BYVJCZDUBZKBEY-STUBTGCMSA-N 0 0 198.262 1.823 10 30 ADEERN C=CCCOC(=O)CCCC#N 308105612 572724640 /nfs/dbraw/zinc/72/46/40/572724640.db2.gz HRAZFCZNTXWSNH-UHFFFAOYSA-N 0 0 167.208 1.800 10 30 ADEERN C[C@@H](CC#N)C(=O)C[C@@H](C)C#N 238452408 572724671 /nfs/dbraw/zinc/72/46/71/572724671.db2.gz APPGZNLFZFQBCD-SFYZADRCSA-N 0 0 164.208 1.655 10 30 ADEERN CC(=O)O[C@@H](C)C#CCCCCCO 238457454 572724701 /nfs/dbraw/zinc/72/47/01/572724701.db2.gz SMIWPLCMHSSCMJ-JTQLQIEISA-N 0 0 198.262 1.494 10 30 ADEERN C=C[C@H](CO)[C@](C)(O)c1ccccc1 238450750 572724712 /nfs/dbraw/zinc/72/47/12/572724712.db2.gz KTPAVCUAVPFULC-PWSUYJOCSA-N 0 0 192.258 1.689 10 30 ADEERN C#CC[C@@H](C(=O)OC(C)(C)C)[C@H](C)O 238457453 572724727 /nfs/dbraw/zinc/72/47/27/572724727.db2.gz LUSMUUYYAMBSAA-DTWKUNHWSA-N 0 0 198.262 1.348 10 30 ADEERN CC(=O)O[C@H](C)CC(C)(C)CC=O 238453176 572724733 /nfs/dbraw/zinc/72/47/33/572724733.db2.gz ALOVNJCOBNDZLG-MRVPVSSYSA-N 0 0 186.251 1.943 10 30 ADEERN C#CC[C@H](OC(C)=O)C(C)C 307627467 572724771 /nfs/dbraw/zinc/72/47/71/572724771.db2.gz JCTKQIRNODZKNE-VIFPVBQESA-N 0 0 154.209 1.597 10 30 ADEERN C=C[C@H](C)[C@H](C=O)CCC(=O)OC 204961266 572724796 /nfs/dbraw/zinc/72/47/96/572724796.db2.gz WYKUMHMYAREHRM-IUCAKERBSA-N 0 0 184.235 1.577 10 30 ADEERN C=CCC[NH2+][C@H]1CC[C@H]1C(=O)[O-] 236435084 572724821 /nfs/dbraw/zinc/72/48/21/572724821.db2.gz YYDJWGVHZNWPKS-SFYZADRCSA-N 0 0 169.224 1.015 10 30 ADEERN C=CCNC(=O)C[C@@H](C)C=C 238451337 572724837 /nfs/dbraw/zinc/72/48/37/572724837.db2.gz UPKDDYZNKVYBBO-QMMMGPOBSA-N 0 0 153.225 1.501 10 30 ADEERN CC#CC[N@H+](C)[C@@H]1CC1(C)C 306620701 572724869 /nfs/dbraw/zinc/72/48/69/572724869.db2.gz XOFUVGBWKMSEFU-SECBINFHSA-N 0 0 151.253 1.740 10 30 ADEERN C=C1CCCC[C@@](C)(O)[C@H]1O 306639194 572724888 /nfs/dbraw/zinc/72/48/88/572724888.db2.gz CYHZAQXWAXGPFK-DTWKUNHWSA-N 0 0 156.225 1.229 10 30 ADEERN C#CCCn1cc(C#N)c(C)n1 306631348 572724911 /nfs/dbraw/zinc/72/49/11/572724911.db2.gz NINGNFLUVBJRNI-UHFFFAOYSA-N 0 0 159.192 1.087 10 30 ADEERN C=C[C@H](O)[C@H]1C[C@H]1CC 306640946 572724950 /nfs/dbraw/zinc/72/49/50/572724950.db2.gz LETSGCFCMKBMSA-CSMHCCOUSA-N 0 0 126.199 1.579 10 30 ADEERN C[C@@H]1C[C@H](CCCCC=O)NC1=O 238451783 572724997 /nfs/dbraw/zinc/72/49/97/572724997.db2.gz NTCIJAJRJNDISS-BDAKNGLRSA-N 0 0 183.251 1.270 10 30 ADEERN Cc1ccc(C(=O)C=NN)cc1 254340697 572725002 /nfs/dbraw/zinc/72/50/02/572725002.db2.gz DMDYWRGOWDQZTI-UHFFFAOYSA-N 0 0 162.192 1.122 10 30 ADEERN C=C1C(=C)[C@H](O)[C@@H]2C(=C)C(=C)[C@H]1[C@@H]2O 306688390 572725054 /nfs/dbraw/zinc/72/50/54/572725054.db2.gz JHLNXIWCQCLJLP-RHYQMDGZSA-N 0 0 190.242 1.193 10 30 ADEERN C=C(C[N@@H+]1CCC2(CC2)C1)C(=O)[O-] 306665492 572725071 /nfs/dbraw/zinc/72/50/71/572725071.db2.gz YHEVRVPLAZDVCD-UHFFFAOYSA-N 0 0 181.235 1.113 10 30 ADEERN C[C@]1(CCc2ccccc2)O[C@@H]1CO 238452807 572725095 /nfs/dbraw/zinc/72/50/95/572725095.db2.gz NJRXMWQHVCQTQF-VXGBXAGGSA-N 0 0 192.258 1.769 10 30 ADEERN CC(C)C[C@H](O)C#CC(C)(C)O 306639253 572725142 /nfs/dbraw/zinc/72/51/42/572725142.db2.gz NVWQQEUSBOYUIC-SECBINFHSA-N 0 0 170.252 1.168 10 30 ADEERN C=CC[C@@H](O)[Si](C)(C)C 306690518 572725164 /nfs/dbraw/zinc/72/51/64/572725164.db2.gz MOKRUXVTSDLDIU-ZETCQYMHSA-N 0 0 144.290 1.801 10 30 ADEERN C=C[C@]1(C)C[C@H](O)[C@@H]2OC(C)(C)O[C@H]21 306620232 572725227 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VSLVUJJDYBHJQY-TYRPZCRBSA-N 0 0 152.241 1.844 10 30 ADEERN C#C[C@H](O)/C=C/C=C/C=C\C 307899914 572743186 /nfs/dbraw/zinc/74/31/86/572743186.db2.gz QXCCDOJMDDUJEA-OOOYAOMCSA-N 0 0 148.205 1.669 10 30 ADEERN CON=Cc1ccc(F)cc1O 393483224 572743261 /nfs/dbraw/zinc/74/32/61/572743261.db2.gz VZOJUSGIDSLFMI-UHFFFAOYSA-N 0 0 169.155 1.512 10 30 ADEERN Cc1ccccc1C[C@@H](C=O)CO 238473708 572743293 /nfs/dbraw/zinc/74/32/93/572743293.db2.gz KQCNDFXLANUKIM-JTQLQIEISA-N 0 0 178.231 1.345 10 30 ADEERN CC(=NN)c1c(C)cc(C)[nH]c1=O 254840128 572743417 /nfs/dbraw/zinc/74/34/17/572743417.db2.gz DKCBSVNGWPOMOJ-UHFFFAOYSA-N 0 0 179.223 1.087 10 30 ADEERN Cc1cc(C)c(CO)c(C)c1C=NO 254873811 572743635 /nfs/dbraw/zinc/74/36/35/572743635.db2.gz JACAKGJKFAZQDD-UHFFFAOYSA-N 0 0 193.246 1.912 10 30 ADEERN N#CCCc1nc(CC2CC2)no1 236194952 572743661 /nfs/dbraw/zinc/74/36/61/572743661.db2.gz HQPDOPKMBMHSJH-UHFFFAOYSA-N 0 0 177.207 1.478 10 30 ADEERN C[C@@H](OCC[C@@H](N)C#N)C(F)(F)F 85422549 572743666 /nfs/dbraw/zinc/74/36/66/572743666.db2.gz OPIROWBLAKNYHY-PHDIDXHHSA-N 0 0 196.172 1.195 10 30 ADEERN CN[C@H](C#N)CO[C@@H](C)C(F)(F)F 85422461 572743724 /nfs/dbraw/zinc/74/37/24/572743724.db2.gz DPOJDULXUWSSFB-NTSWFWBYSA-N 0 0 196.172 1.065 10 30 ADEERN ON=Cc1cn(-c2ccccc2)nn1 254807647 572743746 /nfs/dbraw/zinc/74/37/46/572743746.db2.gz ACCGKTIQIFVNGB-UHFFFAOYSA-N 0 0 188.190 1.075 10 30 ADEERN C[C@H](OCCC=O)C(F)(F)F 85422226 572743756 /nfs/dbraw/zinc/74/37/56/572743756.db2.gz UQPJNXMPIIGIOE-YFKPBYRVSA-N 0 0 170.130 1.543 10 30 ADEERN C[C@@H](OC[C@](C)(N)C#N)C(F)(F)F 85422500 572743793 /nfs/dbraw/zinc/74/37/93/572743793.db2.gz XOPWUSCTNNFLTA-PHDIDXHHSA-N 0 0 196.172 1.195 10 30 ADEERN CCCCC=Nc1nc(N)n[nH]1 254759665 572743809 /nfs/dbraw/zinc/74/38/09/572743809.db2.gz PFXOHSWPWIPINL-UHFFFAOYSA-N 0 0 167.216 1.279 10 30 ADEERN NN=C(c1ccccc1)c1ccncc1 254875479 572743849 /nfs/dbraw/zinc/74/38/49/572743849.db2.gz VUPUTOGGTDBQIW-UHFFFAOYSA-N 0 0 197.241 1.793 10 30 ADEERN C[C@H]1CCc2cc(C#N)c(N)nc21 83389991 572743866 /nfs/dbraw/zinc/74/38/66/572743866.db2.gz RZYPIQDIRNMOPY-LURJTMIESA-N 0 0 173.219 1.585 10 30 ADEERN N#Cc1c(F)ccc2c1[C@H](N)CO2 713744477 572743907 /nfs/dbraw/zinc/74/39/07/572743907.db2.gz UDBGYJFDFFCNED-SSDOTTSWSA-N 0 0 178.166 1.090 10 30 ADEERN CN[C@@H](C#N)CO[C@H](C)C(F)(F)F 85422464 572743932 /nfs/dbraw/zinc/74/39/32/572743932.db2.gz DPOJDULXUWSSFB-RITPCOANSA-N 0 0 196.172 1.065 10 30 ADEERN C=C(C)CC#C/C(C)=C\CO 307897728 572743937 /nfs/dbraw/zinc/74/39/37/572743937.db2.gz NWLKFWACYVXDGI-YFHOEESVSA-N 0 0 150.221 1.895 10 30 ADEERN CC[C@@H](C)NN=C(C)CCO 307897855 572744011 /nfs/dbraw/zinc/74/40/11/572744011.db2.gz KBDNZIMPKPKPKL-SSDOTTSWSA-N 0 0 158.245 1.133 10 30 ADEERN ON=C1CCCC[C@H]1Cn1ccnc1 254789686 572744032 /nfs/dbraw/zinc/74/40/32/572744032.db2.gz YAJDOQSLRRKPHY-VIFPVBQESA-N 0 0 193.250 1.904 10 30 ADEERN CCC(C)=NNCCCOC 307897929 572744071 /nfs/dbraw/zinc/74/40/71/572744071.db2.gz KGHDXWOFEHAIEK-UHFFFAOYSA-N 0 0 158.245 1.398 10 30 ADEERN CC#CCCCCOC(C)=O 307898103 572744086 /nfs/dbraw/zinc/74/40/86/572744086.db2.gz KMITWEGYYITMMY-UHFFFAOYSA-N 0 0 154.209 1.743 10 30 ADEERN C=CCN(CCC)C(=O)/C=C\C 307897967 572744106 /nfs/dbraw/zinc/74/41/06/572744106.db2.gz CBSPLKPUVFPSHH-DAXSKMNVSA-N 0 0 167.252 1.987 10 30 ADEERN COC1C=CCC=CC(=O)C1=O 307898126 572744266 /nfs/dbraw/zinc/74/42/66/572744266.db2.gz CVMYAJXXYPAXHD-UHFFFAOYSA-N 0 0 166.176 1.488 10 30 ADEERN CCSC(=O)/C=C\CCCO 307898190 572744114 /nfs/dbraw/zinc/74/41/14/572744114.db2.gz OHZZYUCSBJGVOU-XQRVVYSFSA-N 0 0 174.265 1.595 10 30 ADEERN C=CCCCN(C)C(=S)NC 307898416 572744128 /nfs/dbraw/zinc/74/41/28/572744128.db2.gz KQRTWTAGNPZDEH-UHFFFAOYSA-N 0 0 172.297 1.389 10 30 ADEERN CCON=CCC(C)(C)OC 307897900 572744175 /nfs/dbraw/zinc/74/41/75/572744175.db2.gz KEOKCQMPJOLNTP-UHFFFAOYSA-N 0 0 159.229 1.824 10 30 ADEERN N#Cc1c(F)ccc2c1[C@@H](N)CO2 713744485 572744179 /nfs/dbraw/zinc/74/41/79/572744179.db2.gz UDBGYJFDFFCNED-ZETCQYMHSA-N 0 0 178.166 1.090 10 30 ADEERN CC1=CCCCCC[C@H](O)C1=O 307902233 572747306 /nfs/dbraw/zinc/74/73/06/572747306.db2.gz IEZIXODOLFCUTR-VIFPVBQESA-N 0 0 168.236 1.827 10 30 ADEERN CCOC(=CC(C)=O)CC(C)=O 307898213 572744276 /nfs/dbraw/zinc/74/42/76/572744276.db2.gz UDOITNAKQMLAHC-WEVVVXLNSA-N 0 0 170.208 1.475 10 30 ADEERN CN(C)C=Nc1cccc2nonc12 254894511 572744363 /nfs/dbraw/zinc/74/43/63/572744363.db2.gz HYXDAYKTBOEUGR-UHFFFAOYSA-N 0 0 190.206 1.444 10 30 ADEERN CC/C=C\C(=O)CCCOC 307898252 572744398 /nfs/dbraw/zinc/74/43/98/572744398.db2.gz OOTHTNVDOWZPLD-XQRVVYSFSA-N 0 0 156.225 1.948 10 30 ADEERN C#CCC[C@H](O)c1ncc(C)s1 306730359 572744406 /nfs/dbraw/zinc/74/44/06/572744406.db2.gz DYPSASYKAGMFMI-QMMMGPOBSA-N 0 0 181.260 1.898 10 30 ADEERN CC[C@H](C)NN=C(C)CCO 307897856 572744431 /nfs/dbraw/zinc/74/44/31/572744431.db2.gz KBDNZIMPKPKPKL-ZETCQYMHSA-N 0 0 158.245 1.133 10 30 ADEERN C[C@H](OC[C@@](C)(N)C#N)C(F)(F)F 85422501 572744448 /nfs/dbraw/zinc/74/44/48/572744448.db2.gz XOPWUSCTNNFLTA-WDSKDSINSA-N 0 0 196.172 1.195 10 30 ADEERN C[C@@H](OC[C@@](C)(N)C#N)C(F)(F)F 85422502 572744513 /nfs/dbraw/zinc/74/45/13/572744513.db2.gz XOPWUSCTNNFLTA-RITPCOANSA-N 0 0 196.172 1.195 10 30 ADEERN C=CCO/C(C)=C/[C@H](O)CC 307897717 572744520 /nfs/dbraw/zinc/74/45/20/572744520.db2.gz NUZMWMXVCRUSAS-FCZSHJHJSA-N 0 0 156.225 1.864 10 30 ADEERN ON=C(c1cccnc1)C1CC1 307898371 572744552 /nfs/dbraw/zinc/74/45/52/572744552.db2.gz UXRAIRAMKSPYMZ-UHFFFAOYSA-N 0 0 162.192 1.670 10 30 ADEERN C[C@H](OCC[C@@H](N)C#N)C(F)(F)F 85422548 572744583 /nfs/dbraw/zinc/74/45/83/572744583.db2.gz OPIROWBLAKNYHY-NTSWFWBYSA-N 0 0 196.172 1.195 10 30 ADEERN CCSCCC(=O)OCC#N 307898487 572744604 /nfs/dbraw/zinc/74/46/04/572744604.db2.gz KTYRJXAPNBBHAM-UHFFFAOYSA-N 0 0 173.237 1.196 10 30 ADEERN CC(=NO)c1ccc(C)nc1 254816598 572744616 /nfs/dbraw/zinc/74/46/16/572744616.db2.gz JMZQEHWZPQHYDN-UHFFFAOYSA-N 0 0 150.181 1.588 10 30 ADEERN CC(C)=CC(=O)C=C(C)CCO 307901652 572747321 /nfs/dbraw/zinc/74/73/21/572747321.db2.gz GZNGGQDODCZTEB-RUDMXATFSA-N 0 0 168.236 1.850 10 30 ADEERN C=CCN(C(=O)/C=C\C)C1CC1 307897977 572744661 /nfs/dbraw/zinc/74/46/61/572744661.db2.gz CCXZMQIBDNQZTM-HYXAFXHYSA-N 0 0 165.236 1.740 10 30 ADEERN C=CCO/C(C)=C/[C@@H](O)CC 307897718 572744667 /nfs/dbraw/zinc/74/46/67/572744667.db2.gz NUZMWMXVCRUSAS-FLOXNTQESA-N 0 0 156.225 1.864 10 30 ADEERN C=CCNN=C[C@@H]1CCSC1 307898418 572744714 /nfs/dbraw/zinc/74/47/14/572744714.db2.gz KQUOWONOCIJDAL-QMMMGPOBSA-N 0 0 170.281 1.501 10 30 ADEERN ON=C1CCCC[C@@H]1Cn1ccnc1 254789685 572744716 /nfs/dbraw/zinc/74/47/16/572744716.db2.gz YAJDOQSLRRKPHY-SECBINFHSA-N 0 0 193.250 1.904 10 30 ADEERN C=CCN=NC[C@H]1CCSC1 307898417 572744784 /nfs/dbraw/zinc/74/47/84/572744784.db2.gz KQUOWONOCIJDAL-MRVPVSSYSA-N 0 0 170.281 1.501 10 30 ADEERN C[C@@H](CC#N)[N@H+](C)[C@@H]1CC[C@@H]1C(=O)[O-] 87920644 572744789 /nfs/dbraw/zinc/74/47/89/572744789.db2.gz FYBCGUKROYUWMG-XHNCKOQMSA-N 0 0 196.250 1.084 10 30 ADEERN C[C@@H]1CCC(=NO)C(=NO)C1 254843716 572744969 /nfs/dbraw/zinc/74/49/69/572744969.db2.gz KQGMPJHDAPHKNY-RXMQYKEDSA-N 0 0 156.185 1.467 10 30 ADEERN NN=Cc1ccccc1Cl 254843685 572745026 /nfs/dbraw/zinc/74/50/26/572745026.db2.gz IZKCWJUTZCUYDW-UHFFFAOYSA-N 0 0 154.600 1.633 10 30 ADEERN N#CC(C#N)=NNc1ccc(O)cc1 254879880 572745036 /nfs/dbraw/zinc/74/50/36/572745036.db2.gz SITMWOVIGUQVHK-UHFFFAOYSA-N 0 0 186.174 1.892 10 30 ADEERN C[C@H](CC#N)[N@H+](C)[C@@H]1CC[C@@H]1C(=O)[O-] 87920645 572745077 /nfs/dbraw/zinc/74/50/77/572745077.db2.gz FYBCGUKROYUWMG-HRDYMLBCSA-N 0 0 196.250 1.084 10 30 ADEERN CC(=NO)c1sc2ncnn2c1C 254824199 572746170 /nfs/dbraw/zinc/74/61/70/572746170.db2.gz HWSJBGREERNYAV-UHFFFAOYSA-N 0 0 196.235 1.297 10 30 ADEERN C[NH2+]C(C)(C)C(=N[O-])c1ccccc1 254814325 572745197 /nfs/dbraw/zinc/74/51/97/572745197.db2.gz IVISORMWICFLGH-UHFFFAOYSA-N 0 0 192.262 1.863 10 30 ADEERN C[C@H]1CCC(=NO)C(=NO)C1 254843717 572745216 /nfs/dbraw/zinc/74/52/16/572745216.db2.gz KQGMPJHDAPHKNY-YFKPBYRVSA-N 0 0 156.185 1.467 10 30 ADEERN C/C=C\CC[NH2+][C@H](C)CC#N 307906692 572745248 /nfs/dbraw/zinc/74/52/48/572745248.db2.gz VSLVUJJDYBHJQY-ZBJFTSOASA-N 0 0 152.241 1.844 10 30 ADEERN C=C(Cl)CS(=O)(=O)CC(C)C 307636415 572745286 /nfs/dbraw/zinc/74/52/86/572745286.db2.gz UNVYKRHFTUIJCC-UHFFFAOYSA-N 0 0 196.699 1.810 10 30 ADEERN COCCCNC(C)=CC(C)=O 307907091 572745349 /nfs/dbraw/zinc/74/53/49/572745349.db2.gz SOMILISIDYWDNX-BQYQJAHWSA-N 0 0 171.240 1.105 10 30 ADEERN Cc1cccc(C=NC(N)=O)c1 307907339 572745365 /nfs/dbraw/zinc/74/53/65/572745365.db2.gz GDIRIFRKUQIAJQ-UHFFFAOYSA-N 0 0 162.192 1.493 10 30 ADEERN N#CCCNc1ccc(C#N)c(C#N)c1 236193248 572745377 /nfs/dbraw/zinc/74/53/77/572745377.db2.gz FLAIGRPEADPEHD-UHFFFAOYSA-N 0 0 196.213 1.756 10 30 ADEERN COC(=O)/C=C(C)/C=C/C(C)=O 307907015 572745382 /nfs/dbraw/zinc/74/53/82/572745382.db2.gz SAYLNERAUNMTJX-YTXTXJHMSA-N 0 0 168.192 1.251 10 30 ADEERN CCC(=O)/C=C/[C@@H](C)OC(C)=O 307907041 572745451 /nfs/dbraw/zinc/74/54/51/572745451.db2.gz SGCJMXBFUUKGPN-WEWAHIQMSA-N 0 0 170.208 1.473 10 30 ADEERN CC#CCOC(=O)[C@H]1CCCS1 306703308 572745462 /nfs/dbraw/zinc/74/54/62/572745462.db2.gz APPRCPIUEGGKFF-MRVPVSSYSA-N 0 0 184.260 1.449 10 30 ADEERN CC(=O)/C=C\[C@]12CCCC[C@H]1O2 307906596 572745500 /nfs/dbraw/zinc/74/55/00/572745500.db2.gz RBKVVGPTFUGNEB-BTRAVGFTSA-N 0 0 166.220 1.843 10 30 ADEERN C[C@H](OC[C@](C)(N)C#N)C(F)(F)F 85422499 572745521 /nfs/dbraw/zinc/74/55/21/572745521.db2.gz XOPWUSCTNNFLTA-NTSWFWBYSA-N 0 0 196.172 1.195 10 30 ADEERN CC[N@H+](CCC#N)[C@@H]1CC[C@@H]1C(=O)[O-] 87920500 572745522 /nfs/dbraw/zinc/74/55/22/572745522.db2.gz AKKKFNIFXXUTMV-DTWKUNHWSA-N 0 0 196.250 1.085 10 30 ADEERN CCC(=O)/C=C\[C@@H]1OC[C@@H]2C[C@@H]21 307906932 572745524 /nfs/dbraw/zinc/74/55/24/572745524.db2.gz RORRQRGHAFWJOO-XVAFSGAXSA-N 0 0 166.220 1.557 10 30 ADEERN CCC(=O)/C=C/[C@H](C)OC(C)=O 307907042 572745560 /nfs/dbraw/zinc/74/55/60/572745560.db2.gz SGCJMXBFUUKGPN-XPPMVYLVSA-N 0 0 170.208 1.473 10 30 ADEERN C=C[C@H](O)[C@@H]1O[C@H]1c1ccccc1 221892616 572745681 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/nfs/dbraw/zinc/75/83/54/572758354.db2.gz HEEIWRGMGFBWAA-DTWKUNHWSA-N 0 0 154.209 1.269 10 30 ADEERN CC1(C)[C@H]2CC[C@]1(C)C(=NO)[C@@H]2O 308116541 572758581 /nfs/dbraw/zinc/75/85/81/572758581.db2.gz AGQWHIWSTCNMGI-NYNCVSEMSA-N 0 0 183.251 1.634 10 30 ADEERN C=C(Cl)CNC=CC(=O)OC 234561769 572758370 /nfs/dbraw/zinc/75/83/70/572758370.db2.gz WIUOEIIDRQTSIW-ONEGZZNKSA-N 0 0 175.615 1.015 10 30 ADEERN COC(=O)/C(C)=C/CCCC=O 307911755 572758401 /nfs/dbraw/zinc/75/84/01/572758401.db2.gz IYWXZQMYBZNYBP-SOFGYWHQSA-N 0 0 170.208 1.475 10 30 ADEERN C#C/C=C\[C@H](O)[C@@H](C)C(=C)C 307923190 572758409 /nfs/dbraw/zinc/75/84/09/572758409.db2.gz NKJCTKZMNTXMKM-QTPDZXDFSA-N 0 0 150.221 1.749 10 30 ADEERN C#C[C@H](C)[NH2+]C[C@@H](CC)OC 307922727 572758415 /nfs/dbraw/zinc/75/84/15/572758415.db2.gz MVBGMTVLZMXPST-DTWKUNHWSA-N 0 0 155.241 1.023 10 30 ADEERN C#Cc1nnc(-c2cccs2)o1 306767539 572758448 /nfs/dbraw/zinc/75/84/48/572758448.db2.gz YBFUAXPJJANJKK-UHFFFAOYSA-N 0 0 176.200 1.779 10 30 ADEERN CC(Cc1ncccc1C)=NO 307922953 572758450 /nfs/dbraw/zinc/75/84/50/572758450.db2.gz ITPXQKQQUFTGAG-UHFFFAOYSA-N 0 0 164.208 1.783 10 30 ADEERN C=C1CO[C@@H]2[C@H](CCCC)O[C@@H](O)[C@H]12 306728691 572758457 /nfs/dbraw/zinc/75/84/57/572758457.db2.gz NSBCIAVDCLGURJ-LNFKQOIKSA-N 0 0 198.262 1.465 10 30 ADEERN C=CCc1noc(CC2CC2)n1 308115953 572758503 /nfs/dbraw/zinc/75/85/03/572758503.db2.gz MOBYZYLVXLLSIQ-UHFFFAOYSA-N 0 0 164.208 1.751 10 30 ADEERN O=C1CCCC[C@@H](S)C1 141509375 572758527 /nfs/dbraw/zinc/75/85/27/572758527.db2.gz VZQMFSCXQHANGT-SSDOTTSWSA-N 0 0 144.239 1.818 10 30 ADEERN C=CCCC(=O)Nc1ncns1 306704312 572758542 /nfs/dbraw/zinc/75/85/42/572758542.db2.gz HAHJZCCMUCKTAF-UHFFFAOYSA-N 0 0 183.236 1.443 10 30 ADEERN C=C[C@@H](C)S[C@@H](C)C(=O)OC 307922174 572758604 /nfs/dbraw/zinc/75/86/04/572758604.db2.gz MGBNTWILNSDCNQ-RQJHMYQMSA-N 0 0 174.265 1.856 10 30 ADEERN C=C(C)[C@@]1(O)CSC[C@H]1C 306769659 572758645 /nfs/dbraw/zinc/75/86/45/572758645.db2.gz QJIPGYRVANSIAI-SFYZADRCSA-N 0 0 158.266 1.677 10 30 ADEERN C#CCONC[C@@H](C)C(C)C 307911972 572758660 /nfs/dbraw/zinc/75/86/60/572758660.db2.gz XFCNUGMFEUOOCH-SECBINFHSA-N 0 0 155.241 1.433 10 30 ADEERN C=C(C)C[C@@H](CC)CO 306775887 572758705 /nfs/dbraw/zinc/75/87/05/572758705.db2.gz XNKLYDRPRIPJKF-MRVPVSSYSA-N 0 0 128.215 1.971 10 30 ADEERN C/C=C\[C@H](C)[C@H](O)[C@]1(C)CO1 307922321 572758743 /nfs/dbraw/zinc/75/87/43/572758743.db2.gz MPDPSHFPAXNLSY-ZEWQECDGSA-N 0 0 156.225 1.348 10 30 ADEERN CC[C@H](C)[S@](=O)CCC[C@H]1CO1 308116245 572758755 /nfs/dbraw/zinc/75/87/55/572758755.db2.gz MORZVVDGMOEGMN-HOTUBEGUSA-N 0 0 190.308 1.713 10 30 ADEERN C#C[C@@H](NC(=O)/C=C\C)C(C)C 307923282 572758768 /nfs/dbraw/zinc/75/87/68/572758768.db2.gz FEXJJCHLKOMUCE-WILPJHFFSA-N 0 0 165.236 1.337 10 30 ADEERN C/C=C\C#C/C=C\[C@H](O)CC 307912067 572758788 /nfs/dbraw/zinc/75/87/88/572758788.db2.gz IZPMQLYIKSLWIH-FSVZOJBLSA-N 0 0 150.221 1.893 10 30 ADEERN N#Cc1ccccc1[C@H](C#N)NC1CC1 236209072 572758799 /nfs/dbraw/zinc/75/87/99/572758799.db2.gz LVDJZLZTQNVDSR-LBPRGKRZSA-N 0 0 197.241 1.875 10 30 ADEERN C=C[C@@H](C)S[C@H](C)C(=O)OC 307922173 572758817 /nfs/dbraw/zinc/75/88/17/572758817.db2.gz MGBNTWILNSDCNQ-RNFRBKRXSA-N 0 0 174.265 1.856 10 30 ADEERN C=C[C@H](C)S[C@H](C)C(=O)OC 307922172 572758868 /nfs/dbraw/zinc/75/88/68/572758868.db2.gz MGBNTWILNSDCNQ-NKWVEPMBSA-N 0 0 174.265 1.856 10 30 ADEERN C=CCN(C)C(=O)/C=C/CC 307923215 572758900 /nfs/dbraw/zinc/75/89/00/572758900.db2.gz NOIUMZJQLXWYTD-VOTSOKGWSA-N 0 0 153.225 1.597 10 30 ADEERN C#CCN(C)c1cc(C#N)ccc1N 306743097 572759182 /nfs/dbraw/zinc/75/91/82/572759182.db2.gz WOSJXYHVTKAHPC-UHFFFAOYSA-N 0 0 185.230 1.210 10 30 ADEERN C/C=C\CCN=C(NC#N)SC 307923293 572759077 /nfs/dbraw/zinc/75/90/77/572759077.db2.gz FMSPFSFQOQNGOE-ARJAWSKDSA-N 0 0 183.280 1.742 10 30 ADEERN C/C=C\C#C/C=C/[C@H](O)CC 307912070 572759198 /nfs/dbraw/zinc/75/91/98/572759198.db2.gz IZPMQLYIKSLWIH-FWGYBZTNSA-N 0 0 150.221 1.893 10 30 ADEERN C#C/C=C\[C@H](O)[C@H](C)C(=C)C 307923189 572759211 /nfs/dbraw/zinc/75/92/11/572759211.db2.gz NKJCTKZMNTXMKM-FACRAVRUSA-N 0 0 150.221 1.749 10 30 ADEERN CC[C@@H](/C=C\CO)CCC#N 307922807 572759236 /nfs/dbraw/zinc/75/92/36/572759236.db2.gz NHMOUKZUXLZHDU-XTULLQBASA-N 0 0 153.225 1.865 10 30 ADEERN C[C@@]1(COCC2CCCC2)CO1 85502002 572759241 /nfs/dbraw/zinc/75/92/41/572759241.db2.gz AACRIYBCMXIULT-SNVBAGLBSA-N 0 0 170.252 1.982 10 30 ADEERN C=C(C)[C@H]1CC(=O)[C@H](C)C(=O)C1 306715671 572759250 /nfs/dbraw/zinc/75/92/50/572759250.db2.gz ALUFYZNLZVVCAA-ZKCHVHJHSA-N 0 0 166.220 1.747 10 30 ADEERN C=C1C=C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O 306758087 572759260 /nfs/dbraw/zinc/75/92/60/572759260.db2.gz OBMAYDLMWXFOQA-XKNYDFJKSA-N 0 0 168.236 1.106 10 30 ADEERN C=CC[C@@]1(C)[C@@H](O)C1(C)C 306762091 572759279 /nfs/dbraw/zinc/75/92/79/572759279.db2.gz SKDNFEIPSPSJFR-CBAPKCEASA-N 0 0 140.226 1.970 10 30 ADEERN C#C[C@@H](C)[NH2+]C[C@@H](CC)OC 307922729 572759282 /nfs/dbraw/zinc/75/92/82/572759282.db2.gz 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/nfs/dbraw/zinc/75/94/61/572759461.db2.gz ZYZATRCMKJATGG-UHFFFAOYSA-N 0 0 166.249 1.250 10 30 ADEERN C=CCC[C@H](O)[C@@H](C)CCO 307921766 572759595 /nfs/dbraw/zinc/75/95/95/572759595.db2.gz LZQDSKCFTWQDLU-IUCAKERBSA-N 0 0 158.241 1.332 10 30 ADEERN CC(C)(C)[S@@](=O)CCC[C@@H]1CO1 308111027 572759619 /nfs/dbraw/zinc/75/96/19/572759619.db2.gz KEMBRZVDXKQHJO-PELKAZGASA-N 0 0 190.308 1.713 10 30 ADEERN CCCCC=NN[C@H](C)CO 307921420 572759633 /nfs/dbraw/zinc/75/96/33/572759633.db2.gz LJWPXWQQBCURJJ-MRVPVSSYSA-N 0 0 158.245 1.133 10 30 ADEERN C[C@@H](OC[C@@]1(C)CO1)C(F)(F)F 85502000 572759648 /nfs/dbraw/zinc/75/96/48/572759648.db2.gz OURRFQNGBDXNGS-RITPCOANSA-N 0 0 184.157 1.743 10 30 ADEERN C=CCOCc1ncc[nH]1 306761722 572759744 /nfs/dbraw/zinc/75/97/44/572759744.db2.gz SCIJXLLBYJJLAS-UHFFFAOYSA-N 0 0 138.170 1.112 10 30 ADEERN CC1(C)[C@H]2CC[C@]1(C)C(=NO)[C@H]2O 308116540 572759915 /nfs/dbraw/zinc/75/99/15/572759915.db2.gz AGQWHIWSTCNMGI-MHYGZLNHSA-N 0 0 183.251 1.634 10 30 ADEERN 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170.208 1.286 10 30 ADEERN N#CCOC(=O)CCC(F)F 307914047 572764276 /nfs/dbraw/zinc/76/42/76/572764276.db2.gz ALYCQYGYGVQTRB-UHFFFAOYSA-N 0 0 163.123 1.098 10 30 ADEERN C=CC[C@]1(O)[C@H]2CC[C@@H]1[C@H](O)C2 306774587 572764308 /nfs/dbraw/zinc/76/43/08/572764308.db2.gz VYKBTMNKBPEDSF-JLIMGVALSA-N 0 0 168.236 1.084 10 30 ADEERN C#CCON[C@@H](C)[C@@H](C)CC 307912901 572764342 /nfs/dbraw/zinc/76/43/42/572764342.db2.gz YRTFBVOLDYFZDX-IUCAKERBSA-N 0 0 155.241 1.575 10 30 ADEERN CC/C=C(\C)C(=O)[C@H](O)C(C)C 307912968 572764348 /nfs/dbraw/zinc/76/43/48/572764348.db2.gz MTYLWXQFQSHPJC-BNICOGTQSA-N 0 0 170.252 1.929 10 30 ADEERN O=c1sccn1CCC[C@@H]1CO1 308121401 572764468 /nfs/dbraw/zinc/76/44/68/572764468.db2.gz QHLNGEAHVVKCLD-SSDOTTSWSA-N 0 0 185.248 1.089 10 30 ADEERN C/C=C\[C@H](O)C#C[C@](C)(O)C(C)C 308121668 572764534 /nfs/dbraw/zinc/76/45/34/572764534.db2.gz LOSCKVUUASWQKG-OBOPVNRVSA-N 0 0 182.263 1.334 10 30 ADEERN C#CCCCC(=O)c1cn[nH]c1 308121241 572764576 /nfs/dbraw/zinc/76/45/76/572764576.db2.gz QGKCLAAWKSTNMF-UHFFFAOYSA-N 0 0 162.192 1.396 10 30 ADEERN C=C[C@@H](C)[C@H](C)C(=O)OCCF 308121137 572764615 /nfs/dbraw/zinc/76/46/15/572764615.db2.gz PZDICXKNTROPNI-SFYZADRCSA-N 0 0 174.215 1.957 10 30 ADEERN CCCC(C#N)=NOC(=O)NC 307916511 572764642 /nfs/dbraw/zinc/76/46/42/572764642.db2.gz NPUIOSWSXHEYCH-UHFFFAOYSA-N 0 0 169.184 1.022 10 30 ADEERN CC(C)[C@@H](CO)/N=C/c1ccco1 308120814 572764651 /nfs/dbraw/zinc/76/46/51/572764651.db2.gz HPYAOENJFVKULG-VUUNSECVSA-N 0 0 181.235 1.715 10 30 ADEERN C=C[C@](O)(CCCC)[C@@H](C)O 307917101 572764698 /nfs/dbraw/zinc/76/46/98/572764698.db2.gz ZNSUUHPIHCPQJI-BDAKNGLRSA-N 0 0 158.241 1.475 10 30 ADEERN C#CCCC[NH2+]C/C=C(/C)C(=O)[O-] 308120958 572764739 /nfs/dbraw/zinc/76/47/39/572764739.db2.gz IIIIVSCOIUXONX-TWGQIWQCSA-N 0 0 181.235 1.020 10 30 ADEERN C=CCC[C@@](C)(O)/C=C\CO 307915279 572764755 /nfs/dbraw/zinc/76/47/55/572764755.db2.gz RJELBVOCNYGWLJ-WILPJHFFSA-N 0 0 156.225 1.252 10 30 ADEERN CC(C)CCCC(CO)=NO 307916356 572764761 /nfs/dbraw/zinc/76/47/61/572764761.db2.gz WEFKEVVTXFKASO-UHFFFAOYSA-N 0 0 159.229 1.635 10 30 ADEERN CC(=O)C=C(O)C=Cc1ccco1 308111835 572764794 /nfs/dbraw/zinc/76/47/94/572764794.db2.gz PAYZZSZDNXMQNP-SNAWJCMRSA-N 0 0 178.187 1.841 10 30 ADEERN CCOC(=O)C/C=C/CCC=O 307915446 572764821 /nfs/dbraw/zinc/76/48/21/572764821.db2.gz YVKGBJDVIZRBGQ-HWKANZROSA-N 0 0 170.208 1.475 10 30 ADEERN CCC#CC/C=C/C=C\CO 307916608 572764923 /nfs/dbraw/zinc/76/49/23/572764923.db2.gz XOFIXICQGWMCJX-MUIOLIGRSA-N 0 0 150.221 1.895 10 30 ADEERN CCSCCNC(=O)[C@@H](C)S 307918011 572764933 /nfs/dbraw/zinc/76/49/33/572764933.db2.gz DAFOWHCHSKANMD-ZCFIWIBFSA-N 0 0 193.337 1.174 10 30 ADEERN C#C[C@H](CCCCCO)OC 307918045 572764978 /nfs/dbraw/zinc/76/49/78/572764978.db2.gz DEVSEKUAAKCLMW-SECBINFHSA-N 0 0 156.225 1.187 10 30 ADEERN N#CCCNCc1sccc1N 85571829 572764988 /nfs/dbraw/zinc/76/49/88/572764988.db2.gz JLLDFPYGVLOCMZ-UHFFFAOYSA-N 0 0 181.264 1.334 10 30 ADEERN N#CCCCn1cccc1C=O 85580253 572765701 /nfs/dbraw/zinc/76/57/01/572765701.db2.gz CKQGYALHRFVLIJ-UHFFFAOYSA-N 0 0 162.192 1.604 10 30 ADEERN C=CCCCOC(=O)COC 307918059 572765122 /nfs/dbraw/zinc/76/51/22/572765122.db2.gz DGUSFYBTTLGCEA-UHFFFAOYSA-N 0 0 158.197 1.142 10 30 ADEERN C=C[C@](O)(CCCC)[C@H](C)O 307917102 572765127 /nfs/dbraw/zinc/76/51/27/572765127.db2.gz ZNSUUHPIHCPQJI-IUCAKERBSA-N 0 0 158.241 1.475 10 30 ADEERN O=C[C@H]1C=CC[C@@H](C=O)C=CC1 307916120 572765160 /nfs/dbraw/zinc/76/51/60/572765160.db2.gz LWYORZYPMWJINY-VHSXEESVSA-N 0 0 164.204 1.523 10 30 ADEERN CCSC(CC[C@H](C)O)=NO 307915239 572765163 /nfs/dbraw/zinc/76/51/63/572765163.db2.gz RCRUJQAROTUDDZ-LURJTMIESA-N 0 0 177.269 1.688 10 30 ADEERN C=C[C@H](O)COc1ccccc1 141670856 572765173 /nfs/dbraw/zinc/76/51/73/572765173.db2.gz DTLVHONBDQXWCY-VIFPVBQESA-N 0 0 164.204 1.612 10 30 ADEERN C#CCONc1ccc(C#N)c(C)c1 306702823 572765177 /nfs/dbraw/zinc/76/51/77/572765177.db2.gz BERSMWGDBIBHRP-UHFFFAOYSA-N 0 0 186.214 1.843 10 30 ADEERN CC(C)=CC/C=C(/C)[C@H](O)C=O 307915076 572765183 /nfs/dbraw/zinc/76/51/83/572765183.db2.gz WLJCVNZGVNHUOM-ABRRARGCSA-N 0 0 168.236 1.849 10 30 ADEERN CC[C@@H](C)ON=C(C)COC 307917667 572765193 /nfs/dbraw/zinc/76/51/93/572765193.db2.gz CMPJNXRKMCUFKT-MRVPVSSYSA-N 0 0 159.229 1.824 10 30 ADEERN C=CCCN1CC[S@](=O)C[C@H]1C 306714490 572765205 /nfs/dbraw/zinc/76/52/05/572765205.db2.gz QPNJJJQXGLJXSB-SKDRFNHKSA-N 0 0 187.308 1.015 10 30 ADEERN C=C[C@H](O)[C@@H](/C=C\CC)C(=O)OC 308123136 572765276 /nfs/dbraw/zinc/76/52/76/572765276.db2.gz RASVHPSGBACOCM-WVXMWNJGSA-N 0 0 184.235 1.289 10 30 ADEERN CC[C@H](C)ON=C(C)COC 307917668 572765284 /nfs/dbraw/zinc/76/52/84/572765284.db2.gz CMPJNXRKMCUFKT-QMMMGPOBSA-N 0 0 159.229 1.824 10 30 ADEERN N#Cc1cnn(C/C=C\CS)c1 308122911 572765285 /nfs/dbraw/zinc/76/52/85/572765285.db2.gz RYILLYLVAIVDBB-UPHRSURJSA-N 0 0 179.248 1.241 10 30 ADEERN C=CCSCCS(=O)(=O)CC 307917355 572765305 /nfs/dbraw/zinc/76/53/05/572765305.db2.gz BRDPGORLQSWLKV-UHFFFAOYSA-N 0 0 194.321 1.340 10 30 ADEERN C[C@@H]1SC(=NC(N)=O)OC1(C)C 307916805 572765310 /nfs/dbraw/zinc/76/53/10/572765310.db2.gz OSZYRCQPKRCTJV-BYPYZUCNSA-N 0 0 188.252 1.352 10 30 ADEERN CCNC(=O)ON=C(C)OCC 307916118 572765317 /nfs/dbraw/zinc/76/53/17/572765317.db2.gz LWMXITPTATYSQZ-UHFFFAOYSA-N 0 0 174.200 1.102 10 30 ADEERN C=CCC[C@](C)(O)/C=C\CO 307915278 572765351 /nfs/dbraw/zinc/76/53/51/572765351.db2.gz RJELBVOCNYGWLJ-PGBBXKAQSA-N 0 0 156.225 1.252 10 30 ADEERN C=C[C@@]12[C@@H]3[C@H]4C(=O)C[C@@H]([C@@H]31)[C@@H]1[C@H]4[C@@H]12 306762924 572765408 /nfs/dbraw/zinc/76/54/08/572765408.db2.gz IHXXSIMHBPWCCU-MFQAOFGPSA-N 0 0 172.227 1.499 10 30 ADEERN C=C[C@@](C)(CO)Cc1csnn1 308121709 572765418 /nfs/dbraw/zinc/76/54/18/572765418.db2.gz QPQWVHQETUCQSI-MRVPVSSYSA-N 0 0 184.264 1.265 10 30 ADEERN C=CCC[C@@H](O)[C@H](C)C(=O)OC 308127409 572765423 /nfs/dbraw/zinc/76/54/23/572765423.db2.gz VWSJUPSKCZXZBT-JGVFFNPUSA-N 0 0 172.224 1.123 10 30 ADEERN CCOC(=O)/C=C/[C@H](C=O)CC 307917552 572765425 /nfs/dbraw/zinc/76/54/25/572765425.db2.gz QYBLXFMAHHAGLB-HQZHTGGTSA-N 0 0 170.208 1.331 10 30 ADEERN N#CCCCn1ccc(C=O)c1 85580590 572765525 /nfs/dbraw/zinc/76/55/25/572765525.db2.gz ARWCVICFRJYFDB-UHFFFAOYSA-N 0 0 162.192 1.604 10 30 ADEERN C=C(C(=O)[C@@H](O)CC)C(F)(F)F 308123185 572765541 /nfs/dbraw/zinc/76/55/41/572765541.db2.gz SEZLPTILWYRMSM-YFKPBYRVSA-N 0 0 182.141 1.445 10 30 ADEERN C=CCCC(=O)Nc1oncc1C 306776448 572765557 /nfs/dbraw/zinc/76/55/57/572765557.db2.gz YUUSPRWCFWQRTB-UHFFFAOYSA-N 0 0 180.207 1.888 10 30 ADEERN CCCCCC(=NO)[C@H](C)O 307915970 572765594 /nfs/dbraw/zinc/76/55/94/572765594.db2.gz USPPYCHRXDFCNI-ZETCQYMHSA-N 0 0 159.229 1.778 10 30 ADEERN C#C[C@@H](CC)NC(=O)N[C@@H]1C[C@H]1C 306720823 572765655 /nfs/dbraw/zinc/76/56/55/572765655.db2.gz HMVORZJEFCLLKS-HRDYMLBCSA-N 0 0 180.251 1.106 10 30 ADEERN C=C[C@@H](O)[C@@H](C=C)OC(C)(C)C 308122826 572765674 /nfs/dbraw/zinc/76/56/74/572765674.db2.gz RSKOGZQXIQSPNG-RKDXNWHRSA-N 0 0 170.252 1.903 10 30 ADEERN 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572774660 /nfs/dbraw/zinc/77/46/60/572774660.db2.gz BLLYGOXVWWROQJ-UHFFFAOYSA-N 0 0 179.219 1.637 10 30 ADEERN COC(=O)C[C@H](C)C(C)(C)C#N 307927031 572775043 /nfs/dbraw/zinc/77/50/43/572775043.db2.gz YJBDNFNHMFBWFB-ZETCQYMHSA-N 0 0 169.224 1.735 10 30 ADEERN CC[C@@H](C)N[C@]1(C#N)CCOC1 70992768 572774764 /nfs/dbraw/zinc/77/47/64/572774764.db2.gz BABQSNPWYUOKIJ-BDAKNGLRSA-N 0 0 168.240 1.057 10 30 ADEERN NC(=O)/N=C/C=C/c1ccccc1 141560402 572774835 /nfs/dbraw/zinc/77/48/35/572774835.db2.gz XELQRRLOPBGUJF-HCFISPQYSA-N 0 0 174.203 1.849 10 30 ADEERN CC[C@@H](C#N)N(C)C[C@@H](C)OC 308116938 572774860 /nfs/dbraw/zinc/77/48/60/572774860.db2.gz NBNDGWJWWKHQKW-BDAKNGLRSA-N 0 0 170.256 1.255 10 30 ADEERN C=C[C@H](C)[C@@]1(C)C[C@@H]1O 307743003 572774911 /nfs/dbraw/zinc/77/49/11/572774911.db2.gz LHZUCVZBWIAYNV-BIIVOSGPSA-N 0 0 126.199 1.579 10 30 ADEERN C=CCC(=O)OCC(F)(F)F 307925490 572774915 /nfs/dbraw/zinc/77/49/15/572774915.db2.gz PYGFTLUBAHYAPD-UHFFFAOYSA-N 0 0 168.114 1.668 10 30 ADEERN C=C[C@@H](C)[C@H](O)[C@H](C)COCOC 308117098 572774922 /nfs/dbraw/zinc/77/49/22/572774922.db2.gz BMIIOMQBDAOLLQ-BBBLOLIVSA-N 0 0 188.267 1.426 10 30 ADEERN COCCN=NCCC(C)C 307926793 572774944 /nfs/dbraw/zinc/77/49/44/572774944.db2.gz RPANGGNUTVCQMD-UHFFFAOYSA-N 0 0 158.245 1.254 10 30 ADEERN C#CCC(CO)(CO)C/C=C\C=C 308127115 572774956 /nfs/dbraw/zinc/77/49/56/572774956.db2.gz BYXJPPOJCLKUJS-WAYWQWQTSA-N 0 0 180.247 1.113 10 30 ADEERN C#CCCC(=O)OCC(F)F 307928264 572774957 /nfs/dbraw/zinc/77/49/57/572774957.db2.gz SYPRZTBLSVUDLW-UHFFFAOYSA-N 0 0 162.135 1.208 10 30 ADEERN N#C[C@]1(NC2CCCCC2)CCOC1 70992748 572775017 /nfs/dbraw/zinc/77/50/17/572775017.db2.gz ZXCFXAHNEDXTQG-LLVKDONJSA-N 0 0 194.278 1.591 10 30 ADEERN CC[C@@H](C#N)N(C)C[C@H](C)OC 308116940 572775058 /nfs/dbraw/zinc/77/50/58/572775058.db2.gz NBNDGWJWWKHQKW-IUCAKERBSA-N 0 0 170.256 1.255 10 30 ADEERN COC[C@H](C)[C@H]1CC[C@@H](C=O)O1 308116896 572775068 /nfs/dbraw/zinc/77/50/68/572775068.db2.gz MYDIEHHPMZMYOE-XHNCKOQMSA-N 0 0 172.224 1.015 10 30 ADEERN N#C[C@H](CN=[N+]=[N-])NCCCN=[N+]=[N-] 85622041 572775071 /nfs/dbraw/zinc/77/50/71/572775071.db2.gz SFLFYNCAWZUKJX-ZCFIWIBFSA-N 0 0 194.202 1.479 10 30 ADEERN COCCNN=CC1(C)CC1 307926770 572775080 /nfs/dbraw/zinc/77/50/80/572775080.db2.gz RKYOJRVWDXJZOL-UHFFFAOYSA-N 0 0 156.229 1.008 10 30 ADEERN C=C[C@@H](C)CN(C)C(=O)OC 307926269 572775134 /nfs/dbraw/zinc/77/51/34/572775134.db2.gz QVTNXULRUXCWGA-SSDOTTSWSA-N 0 0 157.213 1.507 10 30 ADEERN Cc1noc(C)c1C[NH2+]CCS 307928391 572775207 /nfs/dbraw/zinc/77/52/07/572775207.db2.gz BPXFGJZJRNWVHU-UHFFFAOYSA-N 0 0 186.280 1.311 10 30 ADEERN CSCCON=CC1(F)CC1 307925925 572775254 /nfs/dbraw/zinc/77/52/54/572775254.db2.gz QPUOCNONFWCGRO-UHFFFAOYSA-N 0 0 177.244 1.854 10 30 ADEERN CCCn1cccc1CNCCC#N 85608562 572775652 /nfs/dbraw/zinc/77/56/52/572775652.db2.gz UTKFBCAXVSKLGM-UHFFFAOYSA-N 0 0 191.278 1.901 10 30 ADEERN C=C[C@H](O)[C@H]1SCCS[C@@H]1C 306741653 572775698 /nfs/dbraw/zinc/77/56/98/572775698.db2.gz DWFYBPNYXFXHSI-CSMHCCOUSA-N 0 0 190.333 1.770 10 30 ADEERN C=C[C@H](O)C[C@H]1OC1(C)C 306759608 572775711 /nfs/dbraw/zinc/77/57/11/572775711.db2.gz PSFSZGZQJYMISR-NKWVEPMBSA-N 0 0 142.198 1.101 10 30 ADEERN C=CCSc1ccc(N)c(C#N)n1 306726041 572775729 /nfs/dbraw/zinc/77/57/29/572775729.db2.gz LQELMXDBQVFXBO-UHFFFAOYSA-N 0 0 191.259 1.814 10 30 ADEERN CC(C)C[C@@H](C)C=NNC(N)=S 307926923 572775757 /nfs/dbraw/zinc/77/57/57/572775757.db2.gz PWMKTLZATYNFML-SSDOTTSWSA-N 0 0 187.312 1.488 10 30 ADEERN C=CCNC(=O)CCSCC 307925892 572775807 /nfs/dbraw/zinc/77/58/07/572775807.db2.gz QJPBZMJCERWODE-UHFFFAOYSA-N 0 0 173.281 1.432 10 30 ADEERN COC[C@H](C)N=NCC(C)C 307927112 572775821 /nfs/dbraw/zinc/77/58/21/572775821.db2.gz RVGNNDRFHSMHOR-QMMMGPOBSA-N 0 0 158.245 1.253 10 30 ADEERN CCn1cccc1CNC[C@H](C)C#N 85609527 572775823 /nfs/dbraw/zinc/77/58/23/572775823.db2.gz IQVXGDMTVLAJEG-SNVBAGLBSA-N 0 0 191.278 1.757 10 30 ADEERN C#CCOC(=O)C1(SC)CCC1 307927936 572775863 /nfs/dbraw/zinc/77/58/63/572775863.db2.gz AOACMNNPEGEXSQ-UHFFFAOYSA-N 0 0 184.260 1.449 10 30 ADEERN C#C[C@@H](O)[C@H]1C[C@H]2C=C[C@@H]1C2 306770624 572775876 /nfs/dbraw/zinc/77/58/76/572775876.db2.gz BUZWXPFFAFXUFF-QCLAVDOMSA-N 0 0 148.205 1.193 10 30 ADEERN C[C@@H](CO)CC#CC1(O)CCCC1 307707072 572776852 /nfs/dbraw/zinc/77/68/52/572776852.db2.gz YPHCOFARHCGZRZ-SNVBAGLBSA-N 0 0 182.263 1.313 10 30 ADEERN C=C(C)[C@H]1CO[C@H](C)C[C@H]1O 307758612 572775938 /nfs/dbraw/zinc/77/59/38/572775938.db2.gz PDXZVRFSXGZXRW-IWSPIJDZSA-N 0 0 156.225 1.348 10 30 ADEERN C=CCC[NH2+]Cc1cn(C)cn1 307928089 572775955 /nfs/dbraw/zinc/77/59/55/572775955.db2.gz AGONQYAUNJYROH-UHFFFAOYSA-N 0 0 165.240 1.086 10 30 ADEERN CCCOC(=O)N[C@@H](C#N)CC 307928578 572776061 /nfs/dbraw/zinc/77/60/61/572776061.db2.gz APAQKQNZMMGZEM-SSDOTTSWSA-N 0 0 170.212 1.425 10 30 ADEERN C#CCOC(=O)c1cscc1C#N 307731034 572776073 /nfs/dbraw/zinc/77/60/73/572776073.db2.gz JBJBYNQGCAKBEF-UHFFFAOYSA-N 0 0 191.211 1.410 10 30 ADEERN C=C[C@]1(O)CCC[C@H]2C[C@H]21 307730562 572776077 /nfs/dbraw/zinc/77/60/77/572776077.db2.gz IMCNUCROMTUXPT-YIZRAAEISA-N 0 0 138.210 1.724 10 30 ADEERN C#CC[C@H](NN)[C@@H]1CCCC[C@H]1C 306738750 572776124 /nfs/dbraw/zinc/77/61/24/572776124.db2.gz ITLTXNCVIHMJPX-MXWKQRLJSA-N 0 0 180.295 1.668 10 30 ADEERN CC[C@H](C#N)NCCC(C)(C)O 308118678 572776128 /nfs/dbraw/zinc/77/61/28/572776128.db2.gz NSGLLLPPMVGSEU-MRVPVSSYSA-N 0 0 170.256 1.039 10 30 ADEERN CCn1cccc1CNCCC#N 85608565 572776132 /nfs/dbraw/zinc/77/61/32/572776132.db2.gz NPOXMJLXQWITGV-UHFFFAOYSA-N 0 0 177.251 1.511 10 30 ADEERN C=C(Br)CC#CCO 141562544 572776155 /nfs/dbraw/zinc/77/61/55/572776155.db2.gz ITCZGVVPUQFBRM-UHFFFAOYSA-N 0 0 175.025 1.281 10 30 ADEERN CCCOC(=O)N[C@H](C#N)CC 307928579 572776197 /nfs/dbraw/zinc/77/61/97/572776197.db2.gz APAQKQNZMMGZEM-ZETCQYMHSA-N 0 0 170.212 1.425 10 30 ADEERN C=C(C)CON[C@H]1CC[C@H]1C 307701368 572776198 /nfs/dbraw/zinc/77/61/98/572776198.db2.gz NJZKXRRLSCTRIL-BDAKNGLRSA-N 0 0 155.241 1.882 10 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166.268 1.876 10 30 ADEERN C/C=C\[C@H](OCOC)[C@H](C)CC=O 308118505 572777168 /nfs/dbraw/zinc/77/71/68/572777168.db2.gz YTBTWTJEEWPYDZ-OOMSKYPHSA-N 0 0 186.251 1.777 10 30 ADEERN CC(C)N(CC#N)C[C@@H]1C[C@@H]1C 308117548 572777244 /nfs/dbraw/zinc/77/72/44/572777244.db2.gz NFMDBWTZORXGRO-UWVGGRQHSA-N 0 0 166.268 1.876 10 30 ADEERN C#C[C@H](C)N(C)C(=O)[C@H](C)SC 307929032 572777400 /nfs/dbraw/zinc/77/74/00/572777400.db2.gz CQLBEJFINMWLQW-YUMQZZPRSA-N 0 0 185.292 1.218 10 30 ADEERN CCOC(=O)C[C@H](C#N)N[C@@H](C)CC 85628924 572777447 /nfs/dbraw/zinc/77/74/47/572777447.db2.gz ANWYCXMMSKXYMS-DTWKUNHWSA-N 0 0 198.266 1.220 10 30 ADEERN C=C(C)CO[C@@H]1C=C[C@H](O)C1 306756128 572777459 /nfs/dbraw/zinc/77/74/59/572777459.db2.gz LSCNXLHVSAOOKA-DTWKUNHWSA-N 0 0 154.209 1.269 10 30 ADEERN C#CCCCOC(=O)/C=C\SC 307930465 572777470 /nfs/dbraw/zinc/77/74/70/572777470.db2.gz FZHHKGGGAKEKDT-VURMDHGXSA-N 0 0 184.260 1.820 10 30 ADEERN COC[C@@H](C)N=NC1CCCC1 307930620 572777477 /nfs/dbraw/zinc/77/74/77/572777477.db2.gz GFDFYRJGVPJFKN-MRVPVSSYSA-N 0 0 170.256 1.541 10 30 ADEERN Cc1ccc(N(C)C=NO)cc1 307929568 572777484 /nfs/dbraw/zinc/77/74/84/572777484.db2.gz ANZXVDIZXXBWSB-UHFFFAOYSA-N 0 0 164.208 1.849 10 30 ADEERN O=CCCCc1ccc(=O)[nH]c1 307930608 572777722 /nfs/dbraw/zinc/77/77/22/572777722.db2.gz BWMLTQUJIQEONW-UHFFFAOYSA-N 0 0 165.192 1.309 10 30 ADEERN C/C=C\[C@H](O)C#C[C@@H](O)CCC 307929541 572777593 /nfs/dbraw/zinc/77/75/93/572777593.db2.gz AHDLQWZXXBNLGT-XMWDXMLXSA-N 0 0 168.236 1.088 10 30 ADEERN C#CCCCC(=O)Nc1ncc[nH]1 307719137 572777594 /nfs/dbraw/zinc/77/75/94/572777594.db2.gz MPIUFLRMEIMRMM-UHFFFAOYSA-N 0 0 177.207 1.152 10 30 ADEERN C=C(C)[C@@H]1C[C@@H](C(C)=O)O[C@@H](O)C1 307717724 572777601 /nfs/dbraw/zinc/77/76/01/572777601.db2.gz JZRZYAXMHJINNK-KXUCPTDWSA-N 0 0 184.235 1.265 10 30 ADEERN C/C=C\[C@H](O)C#C[C@H](O)CCC 307929540 572777613 /nfs/dbraw/zinc/77/76/13/572777613.db2.gz AHDLQWZXXBNLGT-NFXDQBBPSA-N 0 0 168.236 1.088 10 30 ADEERN 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C[C@H](CC#N)OC(=O)c1ccco1 308131733 572791802 /nfs/dbraw/zinc/79/18/02/572791802.db2.gz BGHWIHPSZZSWJD-SSDOTTSWSA-N 0 0 179.175 1.739 10 30 ADEERN N#C[C@@H](OCCCO)C1CCCCC1 236498857 572791427 /nfs/dbraw/zinc/79/14/27/572791427.db2.gz VRDDDYPLIKHHBY-LLVKDONJSA-N 0 0 197.278 1.858 10 30 ADEERN C#CCCC(=O)NCCCC=C 308128065 572791457 /nfs/dbraw/zinc/79/14/57/572791457.db2.gz WFBRBECXTBFSKS-UHFFFAOYSA-N 0 0 165.236 1.482 10 30 ADEERN CC(=NO)[C@H](C)n1cccn1 307767742 572791470 /nfs/dbraw/zinc/79/14/70/572791470.db2.gz IJYBXQVTHVCMFA-ZETCQYMHSA-N 0 0 153.185 1.294 10 30 ADEERN C#C[C@@H](O)c1ccc(O)c(OC)c1 141634546 572791472 /nfs/dbraw/zinc/79/14/72/572791472.db2.gz NURJLKUNJZEDCB-MRVPVSSYSA-N 0 0 178.187 1.067 10 30 ADEERN N#C[C@H](OCCCO)c1cscn1 236497527 572791516 /nfs/dbraw/zinc/79/15/16/572791516.db2.gz GKIPQVYGIADUPV-QMMMGPOBSA-N 0 0 198.247 1.107 10 30 ADEERN C=CCCCN(C)OC 307751488 572791553 /nfs/dbraw/zinc/79/15/53/572791553.db2.gz OFABMQPEALUFEA-UHFFFAOYSA-N 0 0 129.203 1.446 10 30 ADEERN CC(C)[C@H]1C[C@@H]1C(=O)O[C@H](C)C#N 308131728 572791863 /nfs/dbraw/zinc/79/18/63/572791863.db2.gz BGCPLQSVCYBJKY-HLTSFMKQSA-N 0 0 181.235 1.734 10 30 ADEERN N#C[C@@H](OCCCO)c1nccs1 236499450 572791643 /nfs/dbraw/zinc/79/16/43/572791643.db2.gz PSSHHOOMAPRXPJ-SSDOTTSWSA-N 0 0 198.247 1.107 10 30 ADEERN N#C[C@H](OCCCO)C1CCC1 236496787 572791654 /nfs/dbraw/zinc/79/16/54/572791654.db2.gz YQDKIVYQPKENAY-VIFPVBQESA-N 0 0 169.224 1.078 10 30 ADEERN C#CC[C@@H](C)OC(=O)C1(C)CC1 308128061 572791667 /nfs/dbraw/zinc/79/16/67/572791667.db2.gz WELMHFJPFFQKGQ-MRVPVSSYSA-N 0 0 166.220 1.742 10 30 ADEERN CCCNN=C[C@H]1C[C@H]1C 307768791 572791668 /nfs/dbraw/zinc/79/16/68/572791668.db2.gz AMQCBDYWHADFFI-HTQZYQBOSA-N 0 0 140.230 1.628 10 30 ADEERN CCCNN=C[C@@H]1C[C@@H]1C 307768796 572791670 /nfs/dbraw/zinc/79/16/70/572791670.db2.gz AMQCBDYWHADFFI-YUMQZZPRSA-N 0 0 140.230 1.628 10 30 ADEERN NC1=CC(=O)C(=O)CCCC1 307769113 572791684 /nfs/dbraw/zinc/79/16/84/572791684.db2.gz ANDJRMQMKTYLFZ-UHFFFAOYSA-N 0 0 153.181 1.024 10 30 ADEERN C[C@@H](CC#N)OC(=O)c1ccco1 308131734 572791708 /nfs/dbraw/zinc/79/17/08/572791708.db2.gz BGHWIHPSZZSWJD-ZETCQYMHSA-N 0 0 179.175 1.739 10 30 ADEERN C=CCCC[C@@H](O)CCCO 236495377 572791725 /nfs/dbraw/zinc/79/17/25/572791725.db2.gz QABGPJOVKVUTJH-SECBINFHSA-N 0 0 158.241 1.476 10 30 ADEERN CNC(=S)S[C@H](C)C(C)=NO 307767417 572791774 /nfs/dbraw/zinc/79/17/74/572791774.db2.gz BFKADXNSMFDLNL-RXMQYKEDSA-N 0 0 192.309 1.463 10 30 ADEERN CCO[C@H]1CC(=NO)C1(C)C 307766938 572791799 /nfs/dbraw/zinc/79/17/99/572791799.db2.gz FVXNQZOXRUQZRH-ZETCQYMHSA-N 0 0 157.213 1.652 10 30 ADEERN CC[C@@H](C)C#CC[C@@H](C)O 307741399 572791820 /nfs/dbraw/zinc/79/18/20/572791820.db2.gz IVFBAMITHYRSCE-RKDXNWHRSA-N 0 0 140.226 1.807 10 30 ADEERN COC(=O)[C@H](C#N)[C@@H](C)CC(C)C 308128458 572791866 /nfs/dbraw/zinc/79/18/66/572791866.db2.gz ARXIZEGPPWQKEN-DTWKUNHWSA-N 0 0 183.251 1.981 10 30 ADEERN C=CCOC(=O)[C@H](N)C(C)(C)C 307935212 572791933 /nfs/dbraw/zinc/79/19/33/572791933.db2.gz DMSQYMMXNHUXBY-ZETCQYMHSA-N 0 0 171.240 1.089 10 30 ADEERN COCC[C@]1(C)CC[C@H](CC#N)O1 308127500 572791961 /nfs/dbraw/zinc/79/19/61/572791961.db2.gz FDJXAXWCTIPFOZ-ZJUUUORDSA-N 0 0 183.251 1.874 10 30 ADEERN C=C[C@@H](O)[C@@H]1C[C@H]2C[C@@H](C1=O)C2(C)C 307709249 572791987 /nfs/dbraw/zinc/79/19/87/572791987.db2.gz LPEICSGRIJSTON-AATLWQCWSA-N 0 0 194.274 1.785 10 30 ADEERN C=CCCC[C@H](C)OC(=O)CO 307940621 572791989 /nfs/dbraw/zinc/79/19/89/572791989.db2.gz BRYCNPMCUDYNPT-QMMMGPOBSA-N 0 0 172.224 1.267 10 30 ADEERN Cc1ccnn1CCO[C@@H](C)C#N 308128456 572792014 /nfs/dbraw/zinc/79/20/14/572792014.db2.gz ARWNMTPOBHXFKB-VIFPVBQESA-N 0 0 179.223 1.120 10 30 ADEERN C=CCOC(=O)NCCSC 307935792 572792041 /nfs/dbraw/zinc/79/20/41/572792041.db2.gz XYZMUGDEOVDUAL-UHFFFAOYSA-N 0 0 175.253 1.262 10 30 ADEERN CCC[C@H](O)[C@H]1O[C@H]1CCC 307933525 572792063 /nfs/dbraw/zinc/79/20/63/572792063.db2.gz WNFZFUAKZFCPBY-XHNCKOQMSA-N 0 0 158.241 1.715 10 30 ADEERN COCC(=NN)C1CCCC1 307934888 572792137 /nfs/dbraw/zinc/79/21/37/572792137.db2.gz XNKHDCUFPJLOBM-UHFFFAOYSA-N 0 0 156.229 1.138 10 30 ADEERN CO[C@H]1CCCC[C@]1(C#N)N(C)C 234846664 572792155 /nfs/dbraw/zinc/79/21/55/572792155.db2.gz VISKHJBLPPMAQY-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN COCC[C@H]1CCCC1=NN 307935080 572792156 /nfs/dbraw/zinc/79/21/56/572792156.db2.gz XUJVTOLLEFBDJA-SSDOTTSWSA-N 0 0 156.229 1.138 10 30 ADEERN C[C@@H]1C[C@H]1c1ncc(C#N)c(N)n1 83811086 572792171 /nfs/dbraw/zinc/79/21/71/572792171.db2.gz NQRYNEHUNIIVKC-IYSWYEEDSA-N 0 0 174.207 1.054 10 30 ADEERN C=CCC[C@H](/C=C/CO)OCOC 308127960 572792207 /nfs/dbraw/zinc/79/22/07/572792207.db2.gz CXAXOGNDYPZJMG-BREXMAIKSA-N 0 0 186.251 1.490 10 30 ADEERN N#C[C@@H](OCCO)C1CCCCCC1 236508344 572792225 /nfs/dbraw/zinc/79/22/25/572792225.db2.gz DZDNEBHAAHYUBP-LLVKDONJSA-N 0 0 197.278 1.858 10 30 ADEERN OCC=NOCc1ccccc1 307934345 572792260 /nfs/dbraw/zinc/79/22/60/572792260.db2.gz GAPQQOLRDFIARN-UHFFFAOYSA-N 0 0 165.192 1.181 10 30 ADEERN COCC[C@@H]1CCCC1=NN 307935082 572792265 /nfs/dbraw/zinc/79/22/65/572792265.db2.gz XUJVTOLLEFBDJA-ZETCQYMHSA-N 0 0 156.229 1.138 10 30 ADEERN C[C@H](C#N)OC(=O)CCC(F)F 307940622 572792274 /nfs/dbraw/zinc/79/22/74/572792274.db2.gz BRZLFRRPJCLKCY-RXMQYKEDSA-N 0 0 177.150 1.487 10 30 ADEERN CC(C)[C@H]1C[C@H]1C(=O)O[C@H](C)C#N 308131730 572792275 /nfs/dbraw/zinc/79/22/75/572792275.db2.gz BGCPLQSVCYBJKY-IWSPIJDZSA-N 0 0 181.235 1.734 10 30 ADEERN Cc1ccc2c(C#N)cc(=O)[nH]c2c1 77256075 572792281 /nfs/dbraw/zinc/79/22/81/572792281.db2.gz LSODUIHCLKQXFL-UHFFFAOYSA-N 0 0 184.198 1.708 10 30 ADEERN C=CCSCC(=O)N(C)OCC 307933685 572792349 /nfs/dbraw/zinc/79/23/49/572792349.db2.gz KBBIZPPDPYKABO-UHFFFAOYSA-N 0 0 189.280 1.316 10 30 ADEERN COC(=O)[C@@H](C#N)[C@H](C)CC(C)C 308128457 572792357 /nfs/dbraw/zinc/79/23/57/572792357.db2.gz ARXIZEGPPWQKEN-BDAKNGLRSA-N 0 0 183.251 1.981 10 30 ADEERN N#C[C@@H](OCCO)c1cccc(F)c1 236508919 572792363 /nfs/dbraw/zinc/79/23/63/572792363.db2.gz BENMINSNHKLFKU-SNVBAGLBSA-N 0 0 195.193 1.399 10 30 ADEERN N#CCCOc1ccccc1CCO 236504645 572792398 /nfs/dbraw/zinc/79/23/98/572792398.db2.gz WGRYZNDBNUMVGK-UHFFFAOYSA-N 0 0 191.230 1.514 10 30 ADEERN N#C[C@H](OCCO)C1CCCCCC1 236506176 572792405 /nfs/dbraw/zinc/79/24/05/572792405.db2.gz DZDNEBHAAHYUBP-NSHDSACASA-N 0 0 197.278 1.858 10 30 ADEERN C=C[C@@H]1[C@H](O)C[C@@H]2CCC[C@H]21 307712358 572792503 /nfs/dbraw/zinc/79/25/03/572792503.db2.gz WTWLOTZCQUOBJC-AXTSPUMRSA-N 0 0 152.237 1.970 10 30 ADEERN C=C[C@H](COC)N[C@@H](C)CC#N 307934216 572792573 /nfs/dbraw/zinc/79/25/73/572792573.db2.gz LJOOICBEJKHHNA-DTWKUNHWSA-N 0 0 168.240 1.079 10 30 ADEERN N#C[C@@H](OCCO)c1ccccc1F 236508991 572792589 /nfs/dbraw/zinc/79/25/89/572792589.db2.gz OGKUJYYSBZVMSJ-SNVBAGLBSA-N 0 0 195.193 1.399 10 30 ADEERN Cc1cc(C)c(C=NN)c(C)c1 307934690 572792602 /nfs/dbraw/zinc/79/26/02/572792602.db2.gz LZSQDNZJBVSNJV-UHFFFAOYSA-N 0 0 162.236 1.904 10 30 ADEERN C[C@H](CC#N)NN=Cc1cc[nH]c1 308131722 572792621 /nfs/dbraw/zinc/79/26/21/572792621.db2.gz BFUFPMUPXKQNLT-MRVPVSSYSA-N 0 0 176.223 1.240 10 30 ADEERN C#CCC1(C(=O)NCC)CCC1 307751856 572792626 /nfs/dbraw/zinc/79/26/26/572792626.db2.gz PPETUFACYPKKPX-UHFFFAOYSA-N 0 0 165.236 1.316 10 30 ADEERN C=C(C)CC(=O)Nc1ccncc1 306805141 572792657 /nfs/dbraw/zinc/79/26/57/572792657.db2.gz ZMXBHXIVDLAQEX-UHFFFAOYSA-N 0 0 176.219 1.986 10 30 ADEERN C=CCC[C@H](/C=C\CO)OCOC 308127961 572792744 /nfs/dbraw/zinc/79/27/44/572792744.db2.gz CXAXOGNDYPZJMG-ONRRBMGISA-N 0 0 186.251 1.490 10 30 ADEERN N#C[C@@H](CC1CCCCC1)OCCO 236509623 572792783 /nfs/dbraw/zinc/79/27/83/572792783.db2.gz QDOFFXXUXKDYME-LLVKDONJSA-N 0 0 197.278 1.858 10 30 ADEERN COC1CN(CCCCS)C1 307934447 572792785 /nfs/dbraw/zinc/79/27/85/572792785.db2.gz XIZPCFIFJRLUBU-UHFFFAOYSA-N 0 0 175.297 1.027 10 30 ADEERN C#CCCC(=O)[C@H](O)c1ccccc1 236508867 572792834 /nfs/dbraw/zinc/79/28/34/572792834.db2.gz BZTFZMQBIBGDAK-GFCCVEGCSA-N 0 0 188.226 1.703 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H]1CC1(C)C 307744462 572793755 /nfs/dbraw/zinc/79/37/55/572793755.db2.gz OVKGDHCCGIWARN-YUMQZZPRSA-N 0 0 166.220 1.597 10 30 ADEERN ON=C1CC[C@@H](n2cccn2)C1 307935554 572792862 /nfs/dbraw/zinc/79/28/62/572792862.db2.gz LDFZLJMNCCPULC-MRVPVSSYSA-N 0 0 165.196 1.438 10 30 ADEERN C=C(C[NH2+]CC/C=C\C)C(=O)[O-] 307933527 572792875 /nfs/dbraw/zinc/79/28/75/572792875.db2.gz GRZMPCLBLHWEMZ-ARJAWSKDSA-N 0 0 169.224 1.183 10 30 ADEERN CC(C)(C)CC=NN1CCOCC1 308131755 572792882 /nfs/dbraw/zinc/79/28/82/572792882.db2.gz BHMXCDBYFCNBLU-UHFFFAOYSA-N 0 0 184.283 1.741 10 30 ADEERN N#C[C@@H](OCCO)c1ccc(F)cc1 236508826 572792887 /nfs/dbraw/zinc/79/28/87/572792887.db2.gz LUZDDUUODZSXTI-SNVBAGLBSA-N 0 0 195.193 1.399 10 30 ADEERN O=CCCOc1ccccc1CCO 236504754 572792892 /nfs/dbraw/zinc/79/28/92/572792892.db2.gz BFPRTANMERUOLZ-UHFFFAOYSA-N 0 0 194.230 1.189 10 30 ADEERN C=C([C@H](CC)NN)C(F)(F)F 307731753 572793726 /nfs/dbraw/zinc/79/37/26/572793726.db2.gz NTZSOZOIUOCIGF-YFKPBYRVSA-N 0 0 168.162 1.347 10 30 ADEERN CN=NC(C)CCc1ccco1 307934664 572792999 /nfs/dbraw/zinc/79/29/99/572792999.db2.gz LVUKVRVRZCFCOC-UHFFFAOYSA-N 0 0 166.224 1.808 10 30 ADEERN CCCCCN=NC(=N)SC 307770767 572792963 /nfs/dbraw/zinc/79/29/63/572792963.db2.gz HNKXMQYBLWYLTC-UHFFFAOYSA-N 0 0 173.285 1.840 10 30 ADEERN C#CCOc1ccccc1CCO 236503997 572792984 /nfs/dbraw/zinc/79/29/84/572792984.db2.gz GOAVBGUCISDRHF-UHFFFAOYSA-N 0 0 176.215 1.233 10 30 ADEERN C=C(COC)[C@@]1(O)CCOC1(C)C 306831492 572793014 /nfs/dbraw/zinc/79/30/14/572793014.db2.gz MPINMYGBWCOBSZ-JTQLQIEISA-N 0 0 186.251 1.119 10 30 ADEERN N#C[C@H](OCCO)C1CCCC1 236506158 572793100 /nfs/dbraw/zinc/79/31/00/572793100.db2.gz LQKARNJAVRTJMG-VIFPVBQESA-N 0 0 169.224 1.078 10 30 ADEERN C[C@H]1C[C@@H]1c1ncc(C#N)c(N)n1 83811085 572793044 /nfs/dbraw/zinc/79/30/44/572793044.db2.gz NQRYNEHUNIIVKC-FSPLSTOPSA-N 0 0 174.207 1.054 10 30 ADEERN C[C@H]1C[C@H]1c1ncc(C#N)c(N)n1 83811087 572793111 /nfs/dbraw/zinc/79/31/11/572793111.db2.gz NQRYNEHUNIIVKC-CAHLUQPWSA-N 0 0 174.207 1.054 10 30 ADEERN CCCC=NNCC1CC1 307770654 572793125 /nfs/dbraw/zinc/79/31/25/572793125.db2.gz CFJRDOKYWNQECG-UHFFFAOYSA-N 0 0 140.230 1.772 10 30 ADEERN C=C(C)CC/C=C(\C)[C@H](O)CO 307933565 572793173 /nfs/dbraw/zinc/79/31/73/572793173.db2.gz HEBXZTAEPPAFSF-OLKPEBQYSA-N 0 0 170.252 1.642 10 30 ADEERN C=C[C@@H](COC)N[C@H](C)CC#N 307934215 572793200 /nfs/dbraw/zinc/79/32/00/572793200.db2.gz LJOOICBEJKHHNA-BDAKNGLRSA-N 0 0 168.240 1.079 10 30 ADEERN COC[C@H](C)NN=CCCSC 307934251 572793290 /nfs/dbraw/zinc/79/32/90/572793290.db2.gz LSUNEAPACIQODW-QMMMGPOBSA-N 0 0 190.312 1.350 10 30 ADEERN N#C[C@H](CC1CCCCC1)OCCO 236507556 572793291 /nfs/dbraw/zinc/79/32/91/572793291.db2.gz QDOFFXXUXKDYME-NSHDSACASA-N 0 0 197.278 1.858 10 30 ADEERN C#Cc1cc(F)ccc1NC(C)=O 141657390 572793338 /nfs/dbraw/zinc/79/33/38/572793338.db2.gz PQGAHUDJFWHJJN-UHFFFAOYSA-N 0 0 177.178 1.765 10 30 ADEERN C=C[C@@H](C)[C@H](C)C(=O)NCC 307704349 572793344 /nfs/dbraw/zinc/79/33/44/572793344.db2.gz SSXNEJOMKHBYCD-SFYZADRCSA-N 0 0 155.241 1.581 10 30 ADEERN C=C1C[C@@H]2CC[C@H]1[C@]2(C)CO 307724429 572793356 /nfs/dbraw/zinc/79/33/56/572793356.db2.gz YDZOEGDIHPCQGU-IVZWLZJFSA-N 0 0 152.237 1.971 10 30 ADEERN C[C@@H](C#N)OC(=O)CCC(F)F 307940623 572793369 /nfs/dbraw/zinc/79/33/69/572793369.db2.gz BRZLFRRPJCLKCY-YFKPBYRVSA-N 0 0 177.150 1.487 10 30 ADEERN C#CCN(C(C)=O)c1nccs1 307755719 572793370 /nfs/dbraw/zinc/79/33/70/572793370.db2.gz FFRFBJQIUSJYKE-UHFFFAOYSA-N 0 0 180.232 1.129 10 30 ADEERN CC(=N)C(=NO)c1ccccc1 307933953 572793516 /nfs/dbraw/zinc/79/35/16/572793516.db2.gz BRBQVCKVCCGCAF-UHFFFAOYSA-N 0 0 162.192 1.905 10 30 ADEERN CC#CC(=O)Nc1ccccc1F 307726300 572793527 /nfs/dbraw/zinc/79/35/27/572793527.db2.gz CDWUVSVEVMQGHA-UHFFFAOYSA-N 0 0 177.178 1.788 10 30 ADEERN C=CCC(=O)[C@H](O)c1ccccc1 236508853 572793555 /nfs/dbraw/zinc/79/35/55/572793555.db2.gz ARRMTYAJLNYJIW-LLVKDONJSA-N 0 0 176.215 1.865 10 30 ADEERN C#CCONCC1(C)CCC1 307732629 572793560 /nfs/dbraw/zinc/79/35/60/572793560.db2.gz PZJFCDQCWPWVCV-UHFFFAOYSA-N 0 0 153.225 1.331 10 30 ADEERN C=CC[C@H](C)[NH2+]C/C=C\C(=O)[O-] 307934142 572793573 /nfs/dbraw/zinc/79/35/73/572793573.db2.gz ILKKSZKTLCUXFG-HORMHSFOSA-N 0 0 169.224 1.181 10 30 ADEERN C=CCn1nc(CC)sc1=N 307754042 572793614 /nfs/dbraw/zinc/79/36/14/572793614.db2.gz XYOWYFIHRUEDHH-UHFFFAOYSA-N 0 0 169.253 1.172 10 30 ADEERN C#C[C@@H](C)N[S@](=O)c1ccccc1 306833497 572793650 /nfs/dbraw/zinc/79/36/50/572793650.db2.gz PWIZDBBVGHPHAH-NOZJJQNGSA-N 0 0 193.271 1.321 10 30 ADEERN C#C[C@]1(OC)CCC[C@@H]1[C@@H](O)/C=C/C 306870365 572793686 /nfs/dbraw/zinc/79/36/86/572793686.db2.gz VFUDFAGXYPWWJG-SPPYOEKOSA-N 0 0 194.274 1.742 10 30 ADEERN N#C[C@H](OCCO)C1CCCCC1 236506169 572793699 /nfs/dbraw/zinc/79/36/99/572793699.db2.gz NUGFJKJPHWIGHW-JTQLQIEISA-N 0 0 183.251 1.468 10 30 ADEERN C#C[C@@H](CC)[NH2+]CC1(F)CC1 307755373 572794119 /nfs/dbraw/zinc/79/41/19/572794119.db2.gz DCMZAOAYSBRQNS-QMMMGPOBSA-N 0 0 155.216 1.490 10 30 ADEERN C=CCCC[C@@H](C)OC(=O)CO 307940620 572794134 /nfs/dbraw/zinc/79/41/34/572794134.db2.gz BRYCNPMCUDYNPT-MRVPVSSYSA-N 0 0 172.224 1.267 10 30 ADEERN C=C(Br)CN(C)CC 307750414 572794135 /nfs/dbraw/zinc/79/41/35/572794135.db2.gz JWYZDFYEBXRQLC-UHFFFAOYSA-N 0 0 178.073 1.847 10 30 ADEERN C=C(C)[C@@H]1CC=C(C(=O)OC)[C@H](O)C1 306812469 572794238 /nfs/dbraw/zinc/79/42/38/572794238.db2.gz ZHTVTOLXLFDNPS-PSASIEDQSA-N 0 0 196.246 1.433 10 30 ADEERN C#CCCn1cnc(C(F)F)n1 307721946 572794311 /nfs/dbraw/zinc/79/43/11/572794311.db2.gz RFYQVHAAALOYIL-UHFFFAOYSA-N 0 0 171.150 1.239 10 30 ADEERN N#C[C@H](OCCO)c1cccs1 236506804 572794319 /nfs/dbraw/zinc/79/43/19/572794319.db2.gz AKKYIAHMQNBSCO-ZETCQYMHSA-N 0 0 183.232 1.322 10 30 ADEERN OCCC#Cc1c[nH]c2ccccc12 307723682 572794345 /nfs/dbraw/zinc/79/43/45/572794345.db2.gz VWKSWGCMLLOLNE-UHFFFAOYSA-N 0 0 185.226 1.902 10 30 ADEERN O=CCCOc1ccc(CCO)cc1 236503503 572794424 /nfs/dbraw/zinc/79/44/24/572794424.db2.gz IRICSCLENRSWLZ-UHFFFAOYSA-N 0 0 194.230 1.189 10 30 ADEERN N#C[C@H](OCCO)c1ccc(F)cc1 236506633 572794463 /nfs/dbraw/zinc/79/44/63/572794463.db2.gz LUZDDUUODZSXTI-JTQLQIEISA-N 0 0 195.193 1.399 10 30 ADEERN C=CC[C@@H](C)[NH2+]C/C=C\C(=O)[O-] 307934143 572794477 /nfs/dbraw/zinc/79/44/77/572794477.db2.gz ILKKSZKTLCUXFG-RZAAKKIOSA-N 0 0 169.224 1.181 10 30 ADEERN CC#CCN[C@H]1C[C@H](C)n2ccnc21 307758627 572794511 /nfs/dbraw/zinc/79/45/11/572794511.db2.gz PEUGAUMTJFXHDF-UWVGGRQHSA-N 0 0 189.262 1.502 10 30 ADEERN C=CCCC(=O)Nc1ncco1 307747241 572794521 /nfs/dbraw/zinc/79/45/21/572794521.db2.gz XZEGCMCXPAQKJV-UHFFFAOYSA-N 0 0 166.180 1.579 10 30 ADEERN C=C(C)CS(=O)(=O)CCCC 307935007 572794533 /nfs/dbraw/zinc/79/45/33/572794533.db2.gz XRGCZRQOXRUXRK-UHFFFAOYSA-N 0 0 176.281 1.777 10 30 ADEERN C=C[C@@H](C)[C@H](C)C(=O)NOC 307726836 572794547 /nfs/dbraw/zinc/79/45/47/572794547.db2.gz DOFHWGQMQLLHLH-RQJHMYQMSA-N 0 0 157.213 1.122 10 30 ADEERN C=CCCCn1cc[nH]c1=O 307743539 572794554 /nfs/dbraw/zinc/79/45/54/572794554.db2.gz ZPFOFHIRYRRPCP-UHFFFAOYSA-N 0 0 152.197 1.143 10 30 ADEERN C#CCCC(=O)NC1CC(C)C1 307758406 572794593 /nfs/dbraw/zinc/79/45/93/572794593.db2.gz OOEXNFZPTDMXQF-UHFFFAOYSA-N 0 0 165.236 1.315 10 30 ADEERN C#C/C(C)=C/C=C\[C@@H](C)O 307780183 572794603 /nfs/dbraw/zinc/79/46/03/572794603.db2.gz CORDIVUIBMKREO-BQAPXXLSSA-N 0 0 136.194 1.503 10 30 ADEERN C=C[C@H](COC)N[C@H](C)CC#N 307934218 572794645 /nfs/dbraw/zinc/79/46/45/572794645.db2.gz LJOOICBEJKHHNA-RKDXNWHRSA-N 0 0 168.240 1.079 10 30 ADEERN C=C(C)[C@@H]1CC(=O)[C@@H](C)C[C@H]1O 307735613 572794776 /nfs/dbraw/zinc/79/47/76/572794776.db2.gz QPZGCXCVKIBPSV-OYNCUSHFSA-N 0 0 168.236 1.539 10 30 ADEERN CCCCN=NCCCCCO 307935531 572794877 /nfs/dbraw/zinc/79/48/77/572794877.db2.gz KZLHZMHNMSILAK-UHFFFAOYSA-N 0 0 172.272 1.525 10 30 ADEERN CCCCCn1cc(C#N)c(N)n1 117961530 572794879 /nfs/dbraw/zinc/79/48/79/572794879.db2.gz MKRVAAZSNCGAHD-UHFFFAOYSA-N 0 0 178.239 1.527 10 30 ADEERN C#CCOC(=O)[C@H]1CC=CC[C@H]1C 307742381 572794980 /nfs/dbraw/zinc/79/49/80/572794980.db2.gz KLAFAXWCNLOUHD-ZJUUUORDSA-N 0 0 178.231 1.765 10 30 ADEERN NN=Cc1ccccc1Br 307770638 572795010 /nfs/dbraw/zinc/79/50/10/572795010.db2.gz CDPRVMRGRZDIRR-UHFFFAOYSA-N 0 0 199.051 1.742 10 30 ADEERN C=CCC(=O)N(CCO)[C@@H](C)CC 308132230 572795034 /nfs/dbraw/zinc/79/50/34/572795034.db2.gz FOZVWZRSPWYCGH-VIFPVBQESA-N 0 0 185.267 1.182 10 30 ADEERN CC#CC(=O)NCCC1CCCC1 307752082 572795064 /nfs/dbraw/zinc/79/50/64/572795064.db2.gz QHDIYMZEZMVXCQ-UHFFFAOYSA-N 0 0 179.263 1.706 10 30 ADEERN N#C[C@@H](OCCO)C1CCCC1 236508326 572795140 /nfs/dbraw/zinc/79/51/40/572795140.db2.gz LQKARNJAVRTJMG-SECBINFHSA-N 0 0 169.224 1.078 10 30 ADEERN C#CCCOc1ccc(C(C)=O)cn1 232565438 572795455 /nfs/dbraw/zinc/79/54/55/572795455.db2.gz ADNSLWMIRSQRJS-UHFFFAOYSA-N 0 0 189.214 1.686 10 30 ADEERN C=C(C)NC(=O)OCC 141665593 572795467 /nfs/dbraw/zinc/79/54/67/572795467.db2.gz VEAIAXIGHXNFOY-UHFFFAOYSA-N 0 0 129.159 1.266 10 30 ADEERN C=CC(=O)[C@](C)(CC)N1CCOCC1 85749825 572795498 /nfs/dbraw/zinc/79/54/98/572795498.db2.gz HTSVJPWRUZOKFB-NSHDSACASA-N 0 0 197.278 1.242 10 30 ADEERN C[C@@H]1C[C@@H]1c1ncc(C#N)c(N)n1 83811084 572795561 /nfs/dbraw/zinc/79/55/61/572795561.db2.gz NQRYNEHUNIIVKC-VDTYLAMSSA-N 0 0 174.207 1.054 10 30 ADEERN COC(=O)C#Cc1csc(C)c1C 306891032 572795564 /nfs/dbraw/zinc/79/55/64/572795564.db2.gz WHYSEYZXEYXAIA-UHFFFAOYSA-N 0 0 194.255 1.889 10 30 ADEERN CC#CCn1c(C)c(C)sc1=O 307711000 572795598 /nfs/dbraw/zinc/79/55/98/572795598.db2.gz RQJYPPUHZQFEPT-UHFFFAOYSA-N 0 0 181.260 1.550 10 30 ADEERN C#CC(C)(C)Nc1ncc(F)c(N)n1 306891066 572795605 /nfs/dbraw/zinc/79/56/05/572795605.db2.gz WJHKPVOZGCGZIS-UHFFFAOYSA-N 0 0 194.213 1.022 10 30 ADEERN C=C(C)[C@@H](O)c1cnc(OC)s1 307739467 572795656 /nfs/dbraw/zinc/79/56/56/572795656.db2.gz YYIAZEQOJIQFHR-SSDOTTSWSA-N 0 0 185.248 1.761 10 30 ADEERN CC[C@]1(C=O)CCC(=O)O[C@H]1C 141687936 572795723 /nfs/dbraw/zinc/79/57/23/572795723.db2.gz MXHICWJRGCGTHU-IONNQARKSA-N 0 0 170.208 1.307 10 30 ADEERN C=C[C@@H](C)ONC1CC(C)C1 307702294 572795777 /nfs/dbraw/zinc/79/57/77/572795777.db2.gz OZHYJJZEZSQDCH-QJAFJHJLSA-N 0 0 155.241 1.881 10 30 ADEERN C#CCN1CCC2(CCCC2)CC1=O 307739074 572795799 /nfs/dbraw/zinc/79/57/99/572795799.db2.gz YDBSYTCHDQCQGB-UHFFFAOYSA-N 0 0 191.274 1.802 10 30 ADEERN C[C@@H]1CC[C@@H]([C@@H](C)C=O)CC1=O 141681888 572795868 /nfs/dbraw/zinc/79/58/68/572795868.db2.gz ZWLQMNLQPNOHAP-HRDYMLBCSA-N 0 0 168.236 1.827 10 30 ADEERN C=CC[C@@H]1C[C@H](C)[C@@H]([C@H](C)O)O1 307742564 572795851 /nfs/dbraw/zinc/79/58/51/572795851.db2.gz KSSWLFRZMXINBM-QEYWKRMJSA-N 0 0 170.252 1.737 10 30 ADEERN N#C[C@H](OCCO)c1cccc(F)c1 236506721 572795857 /nfs/dbraw/zinc/79/58/57/572795857.db2.gz BENMINSNHKLFKU-JTQLQIEISA-N 0 0 195.193 1.399 10 30 ADEERN C#CC[C@H](NCC)C(C)(F)F 307717877 572795907 /nfs/dbraw/zinc/79/59/07/572795907.db2.gz NWWZJKJULWZURB-ZETCQYMHSA-N 0 0 161.195 1.643 10 30 ADEERN N#C[C@@H](OCCO)C1CCCCC1 236508338 572795957 /nfs/dbraw/zinc/79/59/57/572795957.db2.gz NUGFJKJPHWIGHW-SNVBAGLBSA-N 0 0 183.251 1.468 10 30 ADEERN Cc1cccc2c(C#N)cc(=O)[nH]c12 77256063 572796087 /nfs/dbraw/zinc/79/60/87/572796087.db2.gz AAXLOZXWMJESOK-UHFFFAOYSA-N 0 0 184.198 1.708 10 30 ADEERN N#C[C@H](Cc1ccccc1)OCCO 236507587 572796100 /nfs/dbraw/zinc/79/61/00/572796100.db2.gz YKCRPORQGTXHMG-NSHDSACASA-N 0 0 191.230 1.130 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1CSCCO1 306855177 572796217 /nfs/dbraw/zinc/79/62/17/572796217.db2.gz VKHBPXCVVPWGGC-YUMQZZPRSA-N 0 0 174.265 1.055 10 30 ADEERN C=CCC(=O)N(CCO)[C@H](C)CC 308132228 572796193 /nfs/dbraw/zinc/79/61/93/572796193.db2.gz FOZVWZRSPWYCGH-SECBINFHSA-N 0 0 185.267 1.182 10 30 ADEERN C#C[C@@H](O)C#CCCc1ccccc1 141660722 572796312 /nfs/dbraw/zinc/79/63/12/572796312.db2.gz YVUIOXMAAYZVPC-CYBMUJFWSA-N 0 0 184.238 1.617 10 30 ADEERN N#CCCOc1ccc(CCO)cc1 236503490 572796325 /nfs/dbraw/zinc/79/63/25/572796325.db2.gz BZIPIFRJZNPGAT-UHFFFAOYSA-N 0 0 191.230 1.514 10 30 ADEERN N#C[C@@H](Cc1ccccc1)OCCO 236509658 572796422 /nfs/dbraw/zinc/79/64/22/572796422.db2.gz YKCRPORQGTXHMG-LLVKDONJSA-N 0 0 191.230 1.130 10 30 ADEERN C#C/C=C\[C@@H]1C[C@@H]1C[C@H](C)O 307936977 572796512 /nfs/dbraw/zinc/79/65/12/572796512.db2.gz YYRJWAUVIRNXEN-XEJFTZQJSA-N 0 0 150.221 1.583 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H]1C[C@@H]1C 307750927 572796694 /nfs/dbraw/zinc/79/66/94/572796694.db2.gz LTTSXQVCCWOEEH-RNJXMRFFSA-N 0 0 152.193 1.207 10 30 ADEERN CC#CC(=O)N(C)[C@@H]1CCCSC1 307746697 572796704 /nfs/dbraw/zinc/79/67/04/572796704.db2.gz WEOLMCNTTBKPGT-SECBINFHSA-N 0 0 197.303 1.364 10 30 ADEERN C#CCN(C)c1cc(C)c(C)cc1N 306846881 572796714 /nfs/dbraw/zinc/79/67/14/572796714.db2.gz KMKHEDUJTIRGOJ-UHFFFAOYSA-N 0 0 188.274 1.955 10 30 ADEERN C/C(=C/C=C/C(C)(C)O)CC=O 714551320 572796732 /nfs/dbraw/zinc/79/67/32/572796732.db2.gz AEDRORDDIROCLB-HQHVODAESA-N 0 0 168.236 1.849 10 30 ADEERN C=C(CO)[C@H]1OC(=O)[C@H](C)C[C@@H]1C 307716546 572796759 /nfs/dbraw/zinc/79/67/59/572796759.db2.gz HWTWEMSVAIAWON-OOZYFLPDSA-N 0 0 184.235 1.123 10 30 ADEERN C1CC(SCC[C@@H]2CO2)CCO1 307937149 572796763 /nfs/dbraw/zinc/79/67/63/572796763.db2.gz AGAPOFMLJBONIB-MRVPVSSYSA-N 0 0 188.292 1.688 10 30 ADEERN C#C[C@H](O)[C@H]1C[C@@H]1CC 306869653 572796768 /nfs/dbraw/zinc/79/67/68/572796768.db2.gz TUBXZHGDHGORFT-FXQIFTODSA-N 0 0 124.183 1.027 10 30 ADEERN C#CCOC(=O)[C@@H]1[C@H]2CCC[C@H]21 307729667 572796770 /nfs/dbraw/zinc/79/67/70/572796770.db2.gz GEYHCUJOXPFTLV-BRPSZJMVSA-N 0 0 164.204 1.209 10 30 ADEERN C=C[C@H](C)ON[C@@H]1CC[C@H]1C 307701422 572796802 /nfs/dbraw/zinc/79/68/02/572796802.db2.gz NLFVPQJOSWEUCB-HRDYMLBCSA-N 0 0 155.241 1.881 10 30 ADEERN COC(=O)C1=CC(C)(C)CC1=O 141679415 572796870 /nfs/dbraw/zinc/79/68/70/572796870.db2.gz HFGCWCDEYXAAQR-UHFFFAOYSA-N 0 0 168.192 1.085 10 30 ADEERN C=C1CCCN(c2nnc(C)o2)C1 307722451 572796841 /nfs/dbraw/zinc/79/68/41/572796841.db2.gz SJKYZUNONONZFQ-UHFFFAOYSA-N 0 0 179.223 1.534 10 30 ADEERN CC#CC(=O)N1CC(C)(CC)C1 307716631 572797007 /nfs/dbraw/zinc/79/70/07/572797007.db2.gz IEOGPGVPAHVNHN-UHFFFAOYSA-N 0 0 165.236 1.268 10 30 ADEERN C#CCON[C@H](C)C1(C)CC1 307731447 572797021 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C#CC[C@H](C)NC(=O)[C@@H](F)C(C)C 308137707 572808502 /nfs/dbraw/zinc/80/85/02/572808502.db2.gz GJMQDEZIVDUPRD-IUCAKERBSA-N 0 0 185.242 1.509 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@@H](F)C(C)C 308137705 572808523 /nfs/dbraw/zinc/80/85/23/572808523.db2.gz GJMQDEZIVDUPRD-BDAKNGLRSA-N 0 0 185.242 1.509 10 30 ADEERN CC(=O)C[C@@H]1CC(=O)C(C)=C1C 196698383 572808556 /nfs/dbraw/zinc/80/85/56/572808556.db2.gz KLPLYBIJXPDKLZ-SECBINFHSA-N 0 0 166.220 1.891 10 30 ADEERN CC(C)[C@H](F)C(=O)OC[C@H](C)C#N 308138273 572808580 /nfs/dbraw/zinc/80/85/80/572808580.db2.gz GNUZQDOWZVRLTA-SFYZADRCSA-N 0 0 187.214 1.683 10 30 ADEERN CC(=O)C[C@@H]1CC(C)=C(C)C1=O 196698484 572808598 /nfs/dbraw/zinc/80/85/98/572808598.db2.gz DAGLSVHFOVYMCA-VIFPVBQESA-N 0 0 166.220 1.891 10 30 ADEERN CC[C@@H](C(C)=NO)S(=O)(=O)CC 307942744 572808610 /nfs/dbraw/zinc/80/86/10/572808610.db2.gz QDBVXTDZCCOSFE-ZETCQYMHSA-N 0 0 193.268 1.050 10 30 ADEERN C=CC[C@H](C)NCC(F)(F)CO 307942225 572808628 /nfs/dbraw/zinc/80/86/28/572808628.db2.gz 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/nfs/dbraw/zinc/80/87/25/572808725.db2.gz DZYPIPYXXIUQME-UHFFFAOYSA-N 0 0 188.296 1.058 10 30 ADEERN C=C1CC(C)(C)C[C@](C)(O)[C@@H]1O 196692954 572808756 /nfs/dbraw/zinc/80/87/56/572808756.db2.gz VVIQCHFORYSYTB-SCZZXKLOSA-N 0 0 170.252 1.475 10 30 ADEERN C=C1CC(C)(C)C[C@](C)(O)[C@H]1O 196692945 572808784 /nfs/dbraw/zinc/80/87/84/572808784.db2.gz VVIQCHFORYSYTB-WPRPVWTQSA-N 0 0 170.252 1.475 10 30 ADEERN CCc1nc(C)c(C#N)c(OC)n1 75085756 572808796 /nfs/dbraw/zinc/80/87/96/572808796.db2.gz TUODAERODTUAQB-UHFFFAOYSA-N 0 0 177.207 1.228 10 30 ADEERN N#Cc1coc(Cl)c1 75085002 572808811 /nfs/dbraw/zinc/80/88/11/572808811.db2.gz KAWYNCFKOZONNV-UHFFFAOYSA-N 0 0 127.530 1.805 10 30 ADEERN C#CCCCOC(=O)[C@@H]1C[C@@H]1C 307942569 572808828 /nfs/dbraw/zinc/80/88/28/572808828.db2.gz DGKKCQXRMOZBBG-DTWKUNHWSA-N 0 0 166.220 1.599 10 30 ADEERN C[C@H](C#N)CC(=O)N1CCCCC1 49805643 572808884 /nfs/dbraw/zinc/80/88/84/572808884.db2.gz RDFAPFFCTKKZRP-VIFPVBQESA-N 0 0 180.251 1.549 10 30 ADEERN C#C[C@@H](C)NC(=O)NCC(C)(C)C 306813784 572808897 /nfs/dbraw/zinc/80/88/97/572808897.db2.gz CCUAKKLLRFYYGY-MRVPVSSYSA-N 0 0 182.267 1.353 10 30 ADEERN C=CCCn1ccc([C@@H](C)O)n1 307942534 572808915 /nfs/dbraw/zinc/80/89/15/572808915.db2.gz DEQFLESARXJYTP-MRVPVSSYSA-N 0 0 166.224 1.513 10 30 ADEERN CS[C@@H](C)CC(=O)O[C@@H](C)C#N 308138608 572808916 /nfs/dbraw/zinc/80/89/16/572808916.db2.gz FXDTVCQMWJMOLC-BQBZGAKWSA-N 0 0 187.264 1.583 10 30 ADEERN C#CCCN1CC[C@](C)(CC)C1=O 306858086 572808919 /nfs/dbraw/zinc/80/89/19/572808919.db2.gz BZKDJKUOQXRXKG-NSHDSACASA-N 0 0 179.263 1.658 10 30 ADEERN COc1nc(C(C)C)ncc1C#N 75085757 572808977 /nfs/dbraw/zinc/80/89/77/572808977.db2.gz MMCYRCVQVNIRQZ-UHFFFAOYSA-N 0 0 177.207 1.480 10 30 ADEERN C#CC(C)(C)Oc1ccncc1C#N 306837768 572808979 /nfs/dbraw/zinc/80/89/79/572808979.db2.gz VZUSYPZCRYZXKZ-UHFFFAOYSA-N 0 0 186.214 1.744 10 30 ADEERN Cc1noc(Cl)c1C#N 75085028 572809016 /nfs/dbraw/zinc/80/90/16/572809016.db2.gz XTYXCNJXWVIERB-UHFFFAOYSA-N 0 0 142.545 1.508 10 30 ADEERN O=C1CCCC2=C1CCC[C@@H]2O 196697326 572809031 /nfs/dbraw/zinc/80/90/31/572809031.db2.gz SLTNUPVDQUHWHC-VIFPVBQESA-N 0 0 166.220 1.581 10 30 ADEERN C#C[C@@H](C)NC(=O)CCC1CC1 307943022 572809033 /nfs/dbraw/zinc/80/90/33/572809033.db2.gz DZKAYESFBOPPRQ-MRVPVSSYSA-N 0 0 165.236 1.315 10 30 ADEERN C[C@H](CC#N)[C@@H](O)c1ccncc1 49805334 572809034 /nfs/dbraw/zinc/80/90/34/572809034.db2.gz XUBFZXBXTLKJIN-PSASIEDQSA-N 0 0 176.219 1.665 10 30 ADEERN C=C[C@H](C)NS(=O)(=O)C/C=C\C 307942612 572809044 /nfs/dbraw/zinc/80/90/44/572809044.db2.gz DIHBCMXUUJQAGG-HORMHSFOSA-N 0 0 189.280 1.056 10 30 ADEERN Cc1ncc(Cl)c(C#N)n1 75085072 572809069 /nfs/dbraw/zinc/80/90/69/572809069.db2.gz CIJQXKSVCCZPMU-UHFFFAOYSA-N 0 0 153.572 1.310 10 30 ADEERN C=CCNc1ccc(OC)cn1 234854449 572809107 /nfs/dbraw/zinc/80/91/07/572809107.db2.gz MZRYAGCSEHFKKP-UHFFFAOYSA-N 0 0 164.208 1.688 10 30 ADEERN CC(C)(C)NN=Cc1cscn1 307942185 572809126 /nfs/dbraw/zinc/80/91/26/572809126.db2.gz DEGNPUAJZJBKOG-UHFFFAOYSA-N 0 0 183.280 1.865 10 30 ADEERN C#C[C@@H](NN)c1ccc(C)cc1OC 234855257 572809138 /nfs/dbraw/zinc/80/91/38/572809138.db2.gz HSLVYWYPJDXQJM-SNVBAGLBSA-N 0 0 190.246 1.141 10 30 ADEERN CCON=C(CC)[C@H]1CCOC1 308138566 572809176 /nfs/dbraw/zinc/80/91/76/572809176.db2.gz FUPNIOVHYPRKAN-QMMMGPOBSA-N 0 0 171.240 1.825 10 30 ADEERN C[C@@H](CC#N)NN=C1CCO[C@@H]1C 308137560 572809211 /nfs/dbraw/zinc/80/92/11/572809211.db2.gz GEZXQYLRIBRUNB-JGVFFNPUSA-N 0 0 181.239 1.043 10 30 ADEERN C[C@@H](CC#N)NN=C1CCO[C@H]1C 308137566 572809229 /nfs/dbraw/zinc/80/92/29/572809229.db2.gz GEZXQYLRIBRUNB-YUMQZZPRSA-N 0 0 181.239 1.043 10 30 ADEERN C[C@@H](CC(=O)N[C@H](C)C#N)C1CC1 308137762 572809235 /nfs/dbraw/zinc/80/92/35/572809235.db2.gz GMJOATPTXCSWNS-JGVFFNPUSA-N 0 0 180.251 1.451 10 30 ADEERN CCC(=O)N[C@H](C#N)c1ccco1 49805415 572809238 /nfs/dbraw/zinc/80/92/38/572809238.db2.gz QJQQFOIOWGGOCU-SSDOTTSWSA-N 0 0 178.191 1.370 10 30 ADEERN C[C@H](C#N)C[C@H](O)c1cccnc1 49805327 572809253 /nfs/dbraw/zinc/80/92/53/572809253.db2.gz SSEKPEBCWWIDSI-WPRPVWTQSA-N 0 0 176.219 1.665 10 30 ADEERN C=C1CCCN(C(=O)CCC=O)C1 308138196 572809271 /nfs/dbraw/zinc/80/92/71/572809271.db2.gz ABOHCRFHJVHVHH-UHFFFAOYSA-N 0 0 181.235 1.144 10 30 ADEERN C=C[C@@H](C)NS(=O)(=O)C/C=C\C 307942616 572809311 /nfs/dbraw/zinc/80/93/11/572809311.db2.gz DIHBCMXUUJQAGG-RZAAKKIOSA-N 0 0 189.280 1.056 10 30 ADEERN CC#CCOC(=O)C[C@@H](C)SC 308137416 572809317 /nfs/dbraw/zinc/80/93/17/572809317.db2.gz FDNRPDBSCAZSEQ-MRVPVSSYSA-N 0 0 186.276 1.695 10 30 ADEERN CN(CC#N)c1ccc2c(c1)OCO2 49806557 572809332 /nfs/dbraw/zinc/80/93/32/572809332.db2.gz DWDDXURFESZKRT-UHFFFAOYSA-N 0 0 190.202 1.375 10 30 ADEERN SC/C=C\Cn1cnc(C2CC2)n1 308138467 572809333 /nfs/dbraw/zinc/80/93/33/572809333.db2.gz JTWIJNHDLBUORC-UPHRSURJSA-N 0 0 195.291 1.642 10 30 ADEERN C[C@H](CC#N)[C@@H](O)c1ccccn1 49805318 572809336 /nfs/dbraw/zinc/80/93/36/572809336.db2.gz UJROCTUGSBAYTE-PSASIEDQSA-N 0 0 176.219 1.665 10 30 ADEERN C=C(COC)C1(O)CCCC1 306851421 572809338 /nfs/dbraw/zinc/80/93/38/572809338.db2.gz QLHOXHZIEPRJMO-UHFFFAOYSA-N 0 0 156.225 1.494 10 30 ADEERN C=CCCCC(=O)N[C@H](C)C#N 308137076 572809344 /nfs/dbraw/zinc/80/93/44/572809344.db2.gz DZIPYTHPKXWEBM-MRVPVSSYSA-N 0 0 166.224 1.371 10 30 ADEERN Cc1nc(CCC=O)sc1C 49804955 572809359 /nfs/dbraw/zinc/80/93/59/572809359.db2.gz HCHSWNGBNOHITB-UHFFFAOYSA-N 0 0 169.249 1.891 10 30 ADEERN Cc1cccc([C@H](C#N)CCO)c1 49805231 572809366 /nfs/dbraw/zinc/80/93/66/572809366.db2.gz NUYQVWSUUDKDRS-NSHDSACASA-N 0 0 175.231 1.985 10 30 ADEERN C=C(Cl)CNC(=O)[C@]1(C)C[C@@H]1F 306834177 572809386 /nfs/dbraw/zinc/80/93/86/572809386.db2.gz PJMASTPMXGTHGK-POYBYMJQSA-N 0 0 191.633 1.603 10 30 ADEERN CCOC(=O)/C(C)=C\C(C)=O 196690598 572809396 /nfs/dbraw/zinc/80/93/96/572809396.db2.gz KOSLJQWEMISJMY-WAYWQWQTSA-N 0 0 156.181 1.085 10 30 ADEERN CC(=O)C[C@H]1CC(C)=C(C)C1=O 196698496 572809415 /nfs/dbraw/zinc/80/94/15/572809415.db2.gz DAGLSVHFOVYMCA-SECBINFHSA-N 0 0 166.220 1.891 10 30 ADEERN C[C@H](CC#N)[C@H](O)c1cccc(O)c1 49806664 572811172 /nfs/dbraw/zinc/81/11/72/572811172.db2.gz SWDKBWJUMUTRCS-KCJUWKMLSA-N 0 0 191.230 1.975 10 30 ADEERN N#Cc1c(Cl)ncnc1C1CC1 75085836 572809447 /nfs/dbraw/zinc/80/94/47/572809447.db2.gz ZAGYIINLTGRKNZ-UHFFFAOYSA-N 0 0 179.610 1.879 10 30 ADEERN N#CCc1c(O)cccc1[N+](=O)[O-] 196690386 572809451 /nfs/dbraw/zinc/80/94/51/572809451.db2.gz YZUQOTLXDPCQLM-UHFFFAOYSA-N 0 0 178.147 1.366 10 30 ADEERN O=CC(=O)CNc1ccccn1 307943518 572809460 /nfs/dbraw/zinc/80/94/60/572809460.db2.gz SHFUJLFTXYRWLB-DVIQWAPXSA-N 0 0 164.164 1.741 10 30 ADEERN C(C[C@@H]1CCOC1)=NOC1CCC1 308138220 572809488 /nfs/dbraw/zinc/80/94/88/572809488.db2.gz ADDLCPXKDQDPHI-SECBINFHSA-N 0 0 183.251 1.968 10 30 ADEERN C#CC[C@@H](C)NC(=O)N[C@H](C)C=C 308133766 572811070 /nfs/dbraw/zinc/81/10/70/572811070.db2.gz CXRBEISITONPNQ-RKDXNWHRSA-N 0 0 180.251 1.272 10 30 ADEERN CSCCC(=O)O[C@@H](C)CC#N 308138029 572809625 /nfs/dbraw/zinc/80/96/25/572809625.db2.gz FMRGUNNVKUCLKO-ZETCQYMHSA-N 0 0 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/nfs/dbraw/zinc/82/23/56/572822356.db2.gz IAFXCZGPWALNBL-UHFFFAOYSA-N 0 0 181.235 1.144 10 30 ADEERN CCCC(N)=NOC[C@@H](F)CC 307948132 572822409 /nfs/dbraw/zinc/82/24/09/572822409.db2.gz AHANZKWIOPIYKS-ZETCQYMHSA-N 0 0 176.235 1.823 10 30 ADEERN C=CCOCCNc1ccncn1 308140583 572822397 /nfs/dbraw/zinc/82/23/97/572822397.db2.gz KYAXVLRJCUCHOM-UHFFFAOYSA-N 0 0 179.223 1.091 10 30 ADEERN C=CCCC(=O)N[C@H]1C[C@H]1CC 307948810 572822436 /nfs/dbraw/zinc/82/24/36/572822436.db2.gz MGZWTZIHRZIPNE-BDAKNGLRSA-N 0 0 167.252 1.867 10 30 ADEERN C=CCO[C@H](C)C(=O)OC1CC1 307949397 572822450 /nfs/dbraw/zinc/82/24/50/572822450.db2.gz MQVRMNDQUHRTMZ-SSDOTTSWSA-N 0 0 170.208 1.283 10 30 ADEERN CC(=O)c1ccn(CCCC#N)c1 85832827 572822458 /nfs/dbraw/zinc/82/24/58/572822458.db2.gz UGDHGJQILDUYIX-UHFFFAOYSA-N 0 0 176.219 1.994 10 30 ADEERN C/C=C/[C@@H](O)C#C/C=C/Cl 306807087 572822480 /nfs/dbraw/zinc/82/24/80/572822480.db2.gz LNJIHFDAUFSVMA-YWUZKBQXSA-N 0 0 156.612 1.679 10 30 ADEERN C=C[C@H](C)[C@@H](O)CCC1OCCO1 306923611 572822538 /nfs/dbraw/zinc/82/25/38/572822538.db2.gz GHTIRBLLDKJFLG-IUCAKERBSA-N 0 0 186.251 1.323 10 30 ADEERN COCCCNN=C[C@H]1C[C@H]1C 307948733 572822572 /nfs/dbraw/zinc/82/25/72/572822572.db2.gz ASYOPVYWFJUEHC-RKDXNWHRSA-N 0 0 170.256 1.254 10 30 ADEERN CC(C)C=NNCCOC(C)C 307948842 572822582 /nfs/dbraw/zinc/82/25/82/572822582.db2.gz MIQKZWAGWGJUJH-UHFFFAOYSA-N 0 0 172.272 1.643 10 30 ADEERN C=CCCC(=O)N[C@H]1C[C@@H]1CC 307948814 572822600 /nfs/dbraw/zinc/82/26/00/572822600.db2.gz MGZWTZIHRZIPNE-IUCAKERBSA-N 0 0 167.252 1.867 10 30 ADEERN C#CCONC(=O)C1(C(C)C)CC1 308144248 572822620 /nfs/dbraw/zinc/82/26/20/572822620.db2.gz KQIKISXKGLWDOG-UHFFFAOYSA-N 0 0 181.235 1.104 10 30 ADEERN C[C@H](CC(F)F)NC(=O)CCS 308141026 572827085 /nfs/dbraw/zinc/82/70/85/572827085.db2.gz HICRGGCYVZEYOC-RXMQYKEDSA-N 0 0 197.250 1.466 10 30 ADEERN CCON=C(CC)c1cn[nH]c1 308140012 572822655 /nfs/dbraw/zinc/82/26/55/572822655.db2.gz GSZCSEQSHNYQTP-UHFFFAOYSA-N 0 0 167.212 1.560 10 30 ADEERN C=CCCNc1cccc(C(N)=O)c1 236241303 572822667 /nfs/dbraw/zinc/82/26/67/572822667.db2.gz QHRKGYSCHWWCKA-UHFFFAOYSA-N 0 0 190.246 1.774 10 30 ADEERN COC(=O)C#C[C@@H]1C[C@H]1CC(C)C 306858819 572822676 /nfs/dbraw/zinc/82/26/76/572822676.db2.gz AFBUDWKTMPXEDG-NXEZZACHSA-N 0 0 180.247 1.845 10 30 ADEERN CC[C@H](C#N)OC(=O)CCSC 307948497 572822681 /nfs/dbraw/zinc/82/26/81/572822681.db2.gz AOYOGYNGBCCZMU-SSDOTTSWSA-N 0 0 187.264 1.585 10 30 ADEERN CC[C@@H](CC#N)Nn1cccc1 85830447 572822766 /nfs/dbraw/zinc/82/27/66/572822766.db2.gz NFGWQNZDMFVNSJ-VIFPVBQESA-N 0 0 163.224 1.724 10 30 ADEERN COCCCNN=C[C@H]1C[C@@H]1C 307948728 572822772 /nfs/dbraw/zinc/82/27/72/572822772.db2.gz ASYOPVYWFJUEHC-DTWKUNHWSA-N 0 0 170.256 1.254 10 30 ADEERN C#CC(=O)N1CC[C@](C)(CC)C1 306816763 572822820 /nfs/dbraw/zinc/82/28/20/572822820.db2.gz BHMRPWWEJRGGCK-JTQLQIEISA-N 0 0 165.236 1.268 10 30 ADEERN C=CC[C@H](C(=O)[O-])[C@H]1CCC[C@@H]1[NH3+] 238563385 572822852 /nfs/dbraw/zinc/82/28/52/572822852.db2.gz PHYMDOHKBDIIEA-VGMNWLOBSA-N 0 0 183.251 1.391 10 30 ADEERN C=CCCCC(=O)N[C@@H](C)CF 307948520 572822961 /nfs/dbraw/zinc/82/29/61/572822961.db2.gz LYKDPWXRTVKBOO-QMMMGPOBSA-N 0 0 173.231 1.817 10 30 ADEERN CC(C)N(CC#N)C[C@@H]1CCSC1 308140134 572823021 /nfs/dbraw/zinc/82/30/21/572823021.db2.gz HXXFMIRJNDSKAC-JTQLQIEISA-N 0 0 198.335 1.973 10 30 ADEERN C#CC[C@@H](OC(=O)C(F)F)C(C)C 308140219 572823065 /nfs/dbraw/zinc/82/30/65/572823065.db2.gz IAHSMOKSZXZQDI-SSDOTTSWSA-N 0 0 190.189 1.843 10 30 ADEERN CCCCC=NNC[C@@H](C)C#N 307948391 572823078 /nfs/dbraw/zinc/82/30/78/572823078.db2.gz ALMXHIXLVBLZAW-VIFPVBQESA-N 0 0 167.256 1.912 10 30 ADEERN C=CCN(CC)[C@@H](C#N)COC 307949348 572823100 /nfs/dbraw/zinc/82/31/00/572823100.db2.gz MNQIGKHLLLKCRS-VIFPVBQESA-N 0 0 168.240 1.033 10 30 ADEERN CC[C@@H]1CCC1=NOCCOC 307948454 572823135 /nfs/dbraw/zinc/82/31/35/572823135.db2.gz ANVAQUFEGLQPBH-MRVPVSSYSA-N 0 0 171.240 1.825 10 30 ADEERN C=CCSCC(=O)N[C@@H]1C[C@@H]1C 307947954 572823151 /nfs/dbraw/zinc/82/31/51/572823151.db2.gz LQFCFCRLQUQCPB-JGVFFNPUSA-N 0 0 185.292 1.430 10 30 ADEERN C#C[C@H](C)OC(=O)CCC1CC1 307948846 572823154 /nfs/dbraw/zinc/82/31/54/572823154.db2.gz MIUGAGVTBDKYNX-QMMMGPOBSA-N 0 0 166.220 1.742 10 30 ADEERN C=C[C@]1(C)[C@@H]2O[C@@H]2C(=O)C[C@H]1C 306858071 572823248 /nfs/dbraw/zinc/82/32/48/572823248.db2.gz BXOYVDNAVPDCNR-QQRDMOCMSA-N 0 0 166.220 1.555 10 30 ADEERN CS/C=C\C(=O)OC[C@H](C)C#N 308140014 572823283 /nfs/dbraw/zinc/82/32/83/572823283.db2.gz GTFPTFVGCHZLKA-KFOINNEUSA-N 0 0 185.248 1.566 10 30 ADEERN C#CCCC(=O)N[C@@H](C)CC(C)C 308144282 572823321 /nfs/dbraw/zinc/82/33/21/572823321.db2.gz KRZJVEIIGASTDN-JTQLQIEISA-N 0 0 181.279 1.951 10 30 ADEERN C#C[C@H](C)OC(=O)/C(=C\C)CC 307947970 572823335 /nfs/dbraw/zinc/82/33/35/572823335.db2.gz LRNJHBPMVBRXHE-HWPCKVLBSA-N 0 0 166.220 1.908 10 30 ADEERN CON=C/C=C/c1ccncc1 307949187 572823371 /nfs/dbraw/zinc/82/33/71/572823371.db2.gz AYZOZPXKRQOHTJ-KXKHGOOISA-N 0 0 162.192 1.727 10 30 ADEERN C=CCC[C@]1(O)CCO[C@@H]1C 306814079 572823381 /nfs/dbraw/zinc/82/33/81/572823381.db2.gz APSDROBIBSRZOH-BDAKNGLRSA-N 0 0 156.225 1.493 10 30 ADEERN CC[C@@H](CC#N)OC(=O)C(F)F 307948174 572823386 /nfs/dbraw/zinc/82/33/86/572823386.db2.gz AJNZIAPAYXKRLJ-YFKPBYRVSA-N 0 0 177.150 1.487 10 30 ADEERN C=C[C@@H](C)ON1CCC(=O)[C@@H](C)C1 306877358 572823476 /nfs/dbraw/zinc/82/34/76/572823476.db2.gz CHEHAQPEVTXXHW-DTWKUNHWSA-N 0 0 183.251 1.403 10 30 ADEERN CCCN([C@H]1CCOC1)[C@H](C)C#N 308139783 572823477 /nfs/dbraw/zinc/82/34/77/572823477.db2.gz RQCLGYRNFKABQK-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN C#C[C@](C)(CC)NC(=O)n1ccnc1 306854572 572823504 /nfs/dbraw/zinc/82/35/04/572823504.db2.gz UXBCYZKIHFDBSW-SNVBAGLBSA-N 0 0 191.234 1.243 10 30 ADEERN CC[C@H]1CCC1=NOCCOC 307948455 572823604 /nfs/dbraw/zinc/82/36/04/572823604.db2.gz ANVAQUFEGLQPBH-QMMMGPOBSA-N 0 0 171.240 1.825 10 30 ADEERN CSCC[C@](C)(C#N)NC(C)=O 308139958 572823626 /nfs/dbraw/zinc/82/36/26/572823626.db2.gz GPLKGJHYAAEBRT-MRVPVSSYSA-N 0 0 186.280 1.158 10 30 ADEERN C=CCSCC(=O)N[C@H]1C[C@H]1C 307947955 572823669 /nfs/dbraw/zinc/82/36/69/572823669.db2.gz LQFCFCRLQUQCPB-SFYZADRCSA-N 0 0 185.292 1.430 10 30 ADEERN C=C(C)/C=C/C1=C[C@H]2CO[C@H](O2)[C@H]1O 306834271 572823678 /nfs/dbraw/zinc/82/36/78/572823678.db2.gz RCBCRBOSGMMCTE-MPZJWQKYSA-N 0 0 194.230 1.161 10 30 ADEERN C=CCCCN(C)C(=S)NCC 307948755 572823714 /nfs/dbraw/zinc/82/37/14/572823714.db2.gz AUDPAMLBBJFCAE-UHFFFAOYSA-N 0 0 186.324 1.779 10 30 ADEERN CCCN([C@@H](C)C#N)[C@@H]1CCOC1 308139782 572823741 /nfs/dbraw/zinc/82/37/41/572823741.db2.gz RQCLGYRNFKABQK-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN C=C1CO[C@@H]2[C@H]1[C@H](O)O[C@@H]2CCCC 306807979 572823783 /nfs/dbraw/zinc/82/37/83/572823783.db2.gz NSBCIAVDCLGURJ-VPOLOUISSA-N 0 0 198.262 1.465 10 30 ADEERN C=C[C@H](C)OC(=O)COC(F)F 307948545 572823881 /nfs/dbraw/zinc/82/38/81/572823881.db2.gz LZFWIUITHXSRQS-YFKPBYRVSA-N 0 0 180.150 1.343 10 30 ADEERN C#Cc1ccc2c(c1)[C@H]([NH3+])CCC2=O 713760879 572823840 /nfs/dbraw/zinc/82/38/40/572823840.db2.gz RULVCGZVWZLIMD-LLVKDONJSA-N 0 0 185.226 1.644 10 30 ADEERN N#Cc1ccc(N2CC=CC2)cc1C#N 236243113 572823957 /nfs/dbraw/zinc/82/39/57/572823957.db2.gz OLIRYTWZQIRBKO-UHFFFAOYSA-N 0 0 195.225 1.806 10 30 ADEERN CC[C@]1(COC)CC[C@](C)(C=O)O1 308139705 572823971 /nfs/dbraw/zinc/82/39/71/572823971.db2.gz RIJYDLNRXTWCOJ-NXEZZACHSA-N 0 0 186.251 1.550 10 30 ADEERN C=C(C)CNN=C(C)COCC 308139957 572824108 /nfs/dbraw/zinc/82/41/08/572824108.db2.gz GPKKQRZDHKOTNL-UHFFFAOYSA-N 0 0 170.256 1.565 10 30 ADEERN C[C@H](CC#N)NN=Cc1ccc[nH]1 308140127 572824216 /nfs/dbraw/zinc/82/42/16/572824216.db2.gz HXSKIVIMMQQXDT-MRVPVSSYSA-N 0 0 176.223 1.240 10 30 ADEERN C=CC[C@]1(O)C[C@@H](C)O[C@@H]1C 306950540 572827764 /nfs/dbraw/zinc/82/77/64/572827764.db2.gz ZHUUCSMZVWVBCI-HLTSFMKQSA-N 0 0 156.225 1.491 10 30 ADEERN C#Cc1ccc2c(c1)[C@@H]([NH3+])CCC2=O 713760882 572824278 /nfs/dbraw/zinc/82/42/78/572824278.db2.gz RULVCGZVWZLIMD-NSHDSACASA-N 0 0 185.226 1.644 10 30 ADEERN C#CCCC[C@H](O)C1(O)CCCC1 236530092 572827769 /nfs/dbraw/zinc/82/77/69/572827769.db2.gz NYSFUHKONKWCBF-JTQLQIEISA-N 0 0 182.263 1.456 10 30 ADEERN CCCNC(=NN)c1ccc(CC)o1 85827341 572824398 /nfs/dbraw/zinc/82/43/98/572824398.db2.gz LHKRLVPFPXVYOH-UHFFFAOYSA-N 0 0 195.266 1.462 10 30 ADEERN C=C1[C@H]2CC[C@H](C(C)=O)[C@@H]2CC[C@H]1O 306997425 572824526 /nfs/dbraw/zinc/82/45/26/572824526.db2.gz WDMHUWHKFRERTB-DDHJBXDOSA-N 0 0 194.274 1.929 10 30 ADEERN C#CCCN1C[C@@H](C)[C@@H](C)C1=O 306933065 572824544 /nfs/dbraw/zinc/82/45/44/572824544.db2.gz CRMMHADDJLTFJJ-RKDXNWHRSA-N 0 0 165.236 1.124 10 30 ADEERN C#CC[C@H](C)OC(=O)/C(C)=C/C 307950621 572824573 /nfs/dbraw/zinc/82/45/73/572824573.db2.gz NTRKJUWGGFPBDV-ORZBULNSSA-N 0 0 166.220 1.908 10 30 ADEERN C[C@@H](O)c1ccn(CCCC#N)c1 85833924 572824609 /nfs/dbraw/zinc/82/46/09/572824609.db2.gz NTTRIOYVCOZICX-SECBINFHSA-N 0 0 178.235 1.845 10 30 ADEERN C#CCCCN1C(=O)[C@H](C)C[C@H]1C 306861769 572824646 /nfs/dbraw/zinc/82/46/46/572824646.db2.gz GMRRWTRVLLOUCB-NXEZZACHSA-N 0 0 179.263 1.657 10 30 ADEERN C=C[C@@H](C)[C@@H](O)CCC1OCCO1 306923609 572824676 /nfs/dbraw/zinc/82/46/76/572824676.db2.gz GHTIRBLLDKJFLG-BDAKNGLRSA-N 0 0 186.251 1.323 10 30 ADEERN CC#Cc1nc(Cl)nc(Cl)n1 306809564 572824723 /nfs/dbraw/zinc/82/47/23/572824723.db2.gz AFHKBPHQRHCACQ-UHFFFAOYSA-N 0 0 188.017 1.550 10 30 ADEERN C=C1[C@H](CO)C[C@H](CO)CC1(C)C 306965812 572824727 /nfs/dbraw/zinc/82/47/27/572824727.db2.gz KRDKRMYOZCPVNF-UWVGGRQHSA-N 0 0 184.279 1.580 10 30 ADEERN C#CCCC(=O)N[C@H](C)CC=C 307950019 572824863 /nfs/dbraw/zinc/82/48/63/572824863.db2.gz NGHNITRJBRDSJD-SECBINFHSA-N 0 0 165.236 1.481 10 30 ADEERN CS/C=C/C(=O)O[C@@H](C)CC#N 308141040 572826364 /nfs/dbraw/zinc/82/63/64/572826364.db2.gz HJGBAHGSIKDIAG-KNIZRNDPSA-N 0 0 185.248 1.708 10 30 ADEERN C=CCO[C@@H](C(N)=O)c1ccccc1 238557093 572824918 /nfs/dbraw/zinc/82/49/18/572824918.db2.gz YANREEJNFSUFBW-SNVBAGLBSA-N 0 0 191.230 1.416 10 30 ADEERN 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180.247 1.989 10 30 ADEERN C=CCCC(=O)OC[C@@H](C)CO 307950908 572827453 /nfs/dbraw/zinc/82/74/53/572827453.db2.gz NZPUNLKRSFCBEI-QMMMGPOBSA-N 0 0 172.224 1.124 10 30 ADEERN C#CCN(C)c1cccc(C#N)c1N 306900814 572827505 /nfs/dbraw/zinc/82/75/05/572827505.db2.gz MPTZNFMHDIOBRY-UHFFFAOYSA-N 0 0 185.230 1.210 10 30 ADEERN C=C(C)[C@@H]1C[C@@](C)(OC)OC[C@H]1O 306937023 572827546 /nfs/dbraw/zinc/82/75/46/572827546.db2.gz KGHXIDBVMGTQNL-AEJSXWLSSA-N 0 0 186.251 1.323 10 30 ADEERN C#C[C@@H](NCC#CC)c1ccccc1 306993323 572827625 /nfs/dbraw/zinc/82/76/25/572827625.db2.gz YYZAVMGLFCPIKS-CYBMUJFWSA-N 0 0 183.254 1.974 10 30 ADEERN C#CCCC(=O)[C@H](O)C1CCCCC1 236532356 572827639 /nfs/dbraw/zinc/82/76/39/572827639.db2.gz UVCLBGBEKAZNSG-GFCCVEGCSA-N 0 0 194.274 1.910 10 30 ADEERN C#C[C@H](C)N[C@@H](C)c1nc(C)no1 306907105 572828039 /nfs/dbraw/zinc/82/80/39/572828039.db2.gz CTQBYVBVTOWIDB-BQBZGAKWSA-N 0 0 179.223 1.050 10 30 ADEERN COCC#CCNc1ccc(F)cc1 306921504 572828074 /nfs/dbraw/zinc/82/80/74/572828074.db2.gz QSCPIDJLQPFFEE-UHFFFAOYSA-N 0 0 193.221 1.887 10 30 ADEERN C=C[C@H](C)[N@@H+]1C[C@@H](C(=O)[O-])CC[C@H]1C 306967120 572828615 /nfs/dbraw/zinc/82/86/15/572828615.db2.gz MKHWXDNFVWPEFJ-AEJSXWLSSA-N 0 0 197.278 1.746 10 30 ADEERN C=C1CC[C@@H]([C@@H](C)O)[C@@H](C)/C1=C/CO 306978492 572828252 /nfs/dbraw/zinc/82/82/52/572828252.db2.gz BGRIOZIDWJFQEX-SDONUPJISA-N 0 0 196.290 1.888 10 30 ADEERN N#C[C@@H](N)CCc1c[nH]c2ccccc12 238568881 572828265 /nfs/dbraw/zinc/82/82/65/572828265.db2.gz XPZKWSFJXIFXLK-JTQLQIEISA-N 0 0 199.257 1.951 10 30 ADEERN CC(C)N(CC#N)Cc1ccno1 308141752 572828436 /nfs/dbraw/zinc/82/84/36/572828436.db2.gz JBJBSJZYULSNRJ-UHFFFAOYSA-N 0 0 179.223 1.409 10 30 ADEERN C=C[C@@]1(CO)CCC[C@H](C)[C@H]1O 306997614 572828450 /nfs/dbraw/zinc/82/84/50/572828450.db2.gz WVQZPPBUWWSMIX-AEJSXWLSSA-N 0 0 170.252 1.332 10 30 ADEERN C=C1C(=O)O[C@@H](c2ccccc2)[C@@H]1O 306994924 572828471 /nfs/dbraw/zinc/82/84/71/572828471.db2.gz ORSGPHLWANWOIL-ZJUUUORDSA-N 0 0 190.198 1.202 10 30 ADEERN C=CCCCCC[C@H](O)c1cn[nH]n1 236537159 572828474 /nfs/dbraw/zinc/82/84/74/572828474.db2.gz FRXOTTDZOKLHLV-JTQLQIEISA-N 0 0 195.266 1.975 10 30 ADEERN C#CCON=c1[nH]c(CC)cs1 306949115 572828488 /nfs/dbraw/zinc/82/84/88/572828488.db2.gz VDFXBUMISPSCLD-UHFFFAOYSA-N 0 0 182.248 1.682 10 30 ADEERN Cc1sccc1[C@H](C#N)OCCO 308141620 572828498 /nfs/dbraw/zinc/82/84/98/572828498.db2.gz UPHHWQFOYVXYBR-VIFPVBQESA-N 0 0 197.259 1.630 10 30 ADEERN C=C/C=C/CCNOCC=C 713760813 572828702 /nfs/dbraw/zinc/82/87/02/572828702.db2.gz GXPFGNVNHVGYRF-AATRIKPKSA-N 0 0 153.225 1.826 10 30 ADEERN CC#CCOC(=O)[C@]1(C)CCCS1 306919703 572828543 /nfs/dbraw/zinc/82/85/43/572828543.db2.gz FDYCUKGSBWNVAL-JTQLQIEISA-N 0 0 198.287 1.839 10 30 ADEERN CC#CCOC(=O)c1coc(C)n1 306940520 572828558 /nfs/dbraw/zinc/82/85/58/572828558.db2.gz HHUQHVLLKAEMMZ-UHFFFAOYSA-N 0 0 179.175 1.163 10 30 ADEERN CCC(=O)OCC(C)(C)CC#N 307951348 572828596 /nfs/dbraw/zinc/82/85/96/572828596.db2.gz OKZGEHAVRVZDSY-UHFFFAOYSA-N 0 0 169.224 1.879 10 30 ADEERN C=C1CC[C@H]2[C@@H]1[C@@H](O)C[C@H]2C 306928029 572828634 /nfs/dbraw/zinc/82/86/34/572828634.db2.gz WLUQSACPIMBMEY-DOLQZWNJSA-N 0 0 152.237 1.970 10 30 ADEERN CCON=Cc1cccnc1C 308141858 572828662 /nfs/dbraw/zinc/82/86/62/572828662.db2.gz HSXABIUNFMAURE-UHFFFAOYSA-N 0 0 164.208 1.760 10 30 ADEERN C=CCCC[C@H](O)[C@H](O)C1CC1 236533067 572828674 /nfs/dbraw/zinc/82/86/74/572828674.db2.gz MERXXBMIMBNXCB-VHSXEESVSA-N 0 0 170.252 1.475 10 30 ADEERN CCC[C@H](O)c1ccn(CC#N)c1 85841460 572828833 /nfs/dbraw/zinc/82/88/33/572828833.db2.gz IFZDUOSNUZLMRS-JTQLQIEISA-N 0 0 178.235 1.845 10 30 ADEERN C#C[C@H](C)NC(=O)N[C@H]1C[C@@H]1CC 306928060 572829641 /nfs/dbraw/zinc/82/96/41/572829641.db2.gz WPGCDZDWVZKTPR-CIUDSAMLSA-N 0 0 180.251 1.106 10 30 ADEERN CCCC(=O)c1ccn(CC#N)c1 85840946 572828872 /nfs/dbraw/zinc/82/88/72/572828872.db2.gz COBRXEOBLAXNJW-UHFFFAOYSA-N 0 0 176.219 1.994 10 30 ADEERN O=C1CCCCN1CCC[C@H]1CO1 238580249 572828893 /nfs/dbraw/zinc/82/88/93/572828893.db2.gz CUKZWMGOMPLECH-VIFPVBQESA-N 0 0 183.251 1.178 10 30 ADEERN C=C[C@@H]1[C@H](/C=C/C)[C@H]1CO 306934925 572828975 /nfs/dbraw/zinc/82/89/75/572828975.db2.gz DKAKMJQPAVUQDY-BSOIJCQJSA-N 0 0 138.210 1.603 10 30 ADEERN C#C[C@]1(O)C[C@H](C)[C@H]1C 306926949 572829016 /nfs/dbraw/zinc/82/90/16/572829016.db2.gz RRYYDJMBMFGXKL-RNJXMRFFSA-N 0 0 124.183 1.027 10 30 ADEERN N#Cc1c(-c2ccc(O)cc2)c[nH]c1N 238572484 572829020 /nfs/dbraw/zinc/82/90/20/572829020.db2.gz ILPHRLOQNVXODS-UHFFFAOYSA-N 0 0 199.213 1.841 10 30 ADEERN C#CC[C@@H](C)OC(=O)c1cnco1 308141646 572829024 /nfs/dbraw/zinc/82/90/24/572829024.db2.gz IXCUYRLHYMAOFO-SSDOTTSWSA-N 0 0 179.175 1.243 10 30 ADEERN C#Cc1ccc(COC)o1 306993991 572829099 /nfs/dbraw/zinc/82/90/99/572829099.db2.gz MHAWRHGWFDYZDM-UHFFFAOYSA-N 0 0 136.150 1.407 10 30 ADEERN CC(C)OCCNN=C1CCC1 307951168 572829121 /nfs/dbraw/zinc/82/91/21/572829121.db2.gz OFIKOXBGIZWEJB-UHFFFAOYSA-N 0 0 170.256 1.541 10 30 ADEERN Cn1cc(C#N)c(-c2ccccc2O)n1 238571221 572829215 /nfs/dbraw/zinc/82/92/15/572829215.db2.gz GTEHROAVEOLZDV-UHFFFAOYSA-N 0 0 199.213 1.664 10 30 ADEERN C=C[C@H](O)[C@H](C)C(=O)OC(C)C 210060735 572829242 /nfs/dbraw/zinc/82/92/42/572829242.db2.gz JPWMBPXEKOTFMO-YUMQZZPRSA-N 0 0 172.224 1.121 10 30 ADEERN C#CCCC(=O)NC[C@@H](C)SC 308141894 572829252 /nfs/dbraw/zinc/82/92/52/572829252.db2.gz HVUXXZAAHFGSOQ-MRVPVSSYSA-N 0 0 185.292 1.268 10 30 ADEERN C=CCCCO[C@@H](C)C(=O)OC 85847760 572829268 /nfs/dbraw/zinc/82/92/68/572829268.db2.gz JDUNJTQHZNNIHL-QMMMGPOBSA-N 0 0 172.224 1.531 10 30 ADEERN N#CCc1ccc(-n2nccc2N)cc1 238570865 572829301 /nfs/dbraw/zinc/82/93/01/572829301.db2.gz JGAIRHMFULAKIF-UHFFFAOYSA-N 0 0 198.229 1.521 10 30 ADEERN CC#C[C@@H](C)N[S@@](=O)C(C)(C)C 118312716 572829321 /nfs/dbraw/zinc/82/93/21/572829321.db2.gz PKDWRGODHXFOCA-PRHODGIISA-N 0 0 187.308 1.450 10 30 ADEERN C=C1CC[C@H]2[C@@H]1[C@H](O)C[C@H]2C 306928032 572829367 /nfs/dbraw/zinc/82/93/67/572829367.db2.gz WLUQSACPIMBMEY-ZYUZMQFOSA-N 0 0 152.237 1.970 10 30 ADEERN C=C[C@@H](C)CN(C)C(=O)C(C)C 307951163 572829378 /nfs/dbraw/zinc/82/93/78/572829378.db2.gz OFFCJRDUFTVQPS-SECBINFHSA-N 0 0 169.268 1.923 10 30 ADEERN CC#CC[C@@H](O)[C@@H]1C[C@H]1CC 306977173 572829383 /nfs/dbraw/zinc/82/93/83/572829383.db2.gz AIYXOJIRIWWSNY-OPRDCNLKSA-N 0 0 152.237 1.807 10 30 ADEERN CC#C[C@@H](C)N[S@](=O)C(C)(C)C 118312721 572829399 /nfs/dbraw/zinc/82/93/99/572829399.db2.gz PKDWRGODHXFOCA-PELKAZGASA-N 0 0 187.308 1.450 10 30 ADEERN CC(C)/C=C\C(=O)NC[C@H](C)C#N 308141966 572829462 /nfs/dbraw/zinc/82/94/62/572829462.db2.gz JFJYNHOSZJURSC-XRVBUDJMSA-N 0 0 180.251 1.474 10 30 ADEERN CN(C[C@H]1CO1)c1ccc(F)cc1 49965072 572829489 /nfs/dbraw/zinc/82/94/89/572829489.db2.gz UEOFEWSRAHXBLS-JTQLQIEISA-N 0 0 181.210 1.661 10 30 ADEERN C#CCCCN1C[C@@H](C)[C@@H](C)C1=O 306956886 572829493 /nfs/dbraw/zinc/82/94/93/572829493.db2.gz SGNGVEKBLIVFRV-NXEZZACHSA-N 0 0 179.263 1.514 10 30 ADEERN C=CCC(=O)N1CCCCC1 118253824 572829519 /nfs/dbraw/zinc/82/95/19/572829519.db2.gz AQZINAJBWWMAJO-UHFFFAOYSA-N 0 0 153.225 1.575 10 30 ADEERN C#CCCCC(=O)OCCSC 308141846 572829531 /nfs/dbraw/zinc/82/95/31/572829531.db2.gz HSFJYCHRNGHKPL-UHFFFAOYSA-N 0 0 186.276 1.696 10 30 ADEERN COCc1cccc([C@@H](O)CC#N)c1 85879569 572829539 /nfs/dbraw/zinc/82/95/39/572829539.db2.gz HZNVEYIHPHEHJS-NSHDSACASA-N 0 0 191.230 1.780 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H]1CCC[C@H]1C 306964184 572829561 /nfs/dbraw/zinc/82/95/61/572829561.db2.gz IRRRWJIJPGRAFR-KXUCPTDWSA-N 0 0 180.247 1.988 10 30 ADEERN C=C(C)[C@@H](O)C1(O)CCCCC1 306995094 572829571 /nfs/dbraw/zinc/82/95/71/572829571.db2.gz PHHHAYKEDXUBKK-SECBINFHSA-N 0 0 170.252 1.619 10 30 ADEERN N#Cc1nc2cc[nH]c3ccnc(n1)c23 238570587 572829662 /nfs/dbraw/zinc/82/96/62/572829662.db2.gz RLSIXCLEENRELJ-UHFFFAOYSA-N 0 0 195.185 1.378 10 30 ADEERN COCc1ccccc1[C@H](O)CC#N 85879572 572829678 /nfs/dbraw/zinc/82/96/78/572829678.db2.gz IZFRXHAXDVJDGX-LLVKDONJSA-N 0 0 191.230 1.780 10 30 ADEERN C=C[C@H](C)[C@H](O)CCC1OCCO1 306923610 572829723 /nfs/dbraw/zinc/82/97/23/572829723.db2.gz GHTIRBLLDKJFLG-DTWKUNHWSA-N 0 0 186.251 1.323 10 30 ADEERN C=CCCCOCCCC(=O)OC 85847837 572829737 /nfs/dbraw/zinc/82/97/37/572829737.db2.gz VIQAGJJVOCKJRY-UHFFFAOYSA-N 0 0 186.251 1.922 10 30 ADEERN C=C[C@@H](O)[C@H](C)C(=O)OC(C)C 210060709 572829780 /nfs/dbraw/zinc/82/97/80/572829780.db2.gz JPWMBPXEKOTFMO-JGVFFNPUSA-N 0 0 172.224 1.121 10 30 ADEERN C=CC[C@H](O)c1ccc(C)nn1 306905254 572829789 /nfs/dbraw/zinc/82/97/89/572829789.db2.gz WTDYWPJSFWHXQB-VIFPVBQESA-N 0 0 164.208 1.395 10 30 ADEERN CC(C)C(=O)CCN(C)CCC#N 308141728 572829801 /nfs/dbraw/zinc/82/98/01/572829801.db2.gz JASWKLWIGWLPBO-UHFFFAOYSA-N 0 0 182.267 1.447 10 30 ADEERN O=C1CCCCN1CCC[C@@H]1CO1 238580210 572829892 /nfs/dbraw/zinc/82/98/92/572829892.db2.gz CUKZWMGOMPLECH-SECBINFHSA-N 0 0 183.251 1.178 10 30 ADEERN Cc1sccc1[C@@H](C#N)OCCO 308141619 572829914 /nfs/dbraw/zinc/82/99/14/572829914.db2.gz 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C#CC[C@H](O)c1cnc(C)cc1C 306901844 572834422 /nfs/dbraw/zinc/83/44/22/572834422.db2.gz HBPZDUYATYTVMX-NSHDSACASA-N 0 0 175.231 1.755 10 30 ADEERN C#CC[C@@H](N)c1nnc(CCC=C)o1 238583872 572834431 /nfs/dbraw/zinc/83/44/31/572834431.db2.gz YRQKLNQPSWUHBE-MRVPVSSYSA-N 0 0 191.234 1.211 10 30 ADEERN CCCn1cncc1[C@H](O)[C@@H](C)C#N 85898045 572834490 /nfs/dbraw/zinc/83/44/90/572834490.db2.gz NDNBRELXGZENTO-WCBMZHEXSA-N 0 0 193.250 1.486 10 30 ADEERN C=CCON[C@H]1CCSC1 306945391 572834501 /nfs/dbraw/zinc/83/45/01/572834501.db2.gz KZRBTTJXECWLAK-ZETCQYMHSA-N 0 0 159.254 1.199 10 30 ADEERN CC[C@H](C#N)[C@@H](O)CCSC 85891823 572834519 /nfs/dbraw/zinc/83/45/19/572834519.db2.gz GCYWEDUHEZARSW-SFYZADRCSA-N 0 0 173.281 1.650 10 30 ADEERN N#Cc1ccc2c(c1)nc1n2CCOC1 238584990 572834521 /nfs/dbraw/zinc/83/45/21/572834521.db2.gz QIJCSZGNRVNSJX-UHFFFAOYSA-N 0 0 199.213 1.438 10 30 ADEERN C=C[C@H](C)[C@@H](O)[C@H](C)C1OCCO1 306995340 572834525 /nfs/dbraw/zinc/83/45/25/572834525.db2.gz QBAMULKAXIPIQA-XHNCKOQMSA-N 0 0 186.251 1.178 10 30 ADEERN CCCn1cncc1[C@@H](O)[C@@H](C)C#N 85898047 572834605 /nfs/dbraw/zinc/83/46/05/572834605.db2.gz NDNBRELXGZENTO-WPRPVWTQSA-N 0 0 193.250 1.486 10 30 ADEERN Cc1ccccc1N(C)C[C@@H]1CO1 49986425 572834639 /nfs/dbraw/zinc/83/46/39/572834639.db2.gz GDJKLYRCUXRFMG-SNVBAGLBSA-N 0 0 177.247 1.830 10 30 ADEERN CC#CC(=O)N1CC[C@H](CCC)C1 306949676 572834662 /nfs/dbraw/zinc/83/46/62/572834662.db2.gz WVXRWTVCFVGHPH-JTQLQIEISA-N 0 0 179.263 1.658 10 30 ADEERN CC(C)C[C@H]([NH3+])C(=O)C1=COCC1 308142232 572834719 /nfs/dbraw/zinc/83/47/19/572834719.db2.gz VBBRIPMJANGJMN-VIFPVBQESA-N 0 0 183.251 1.233 10 30 ADEERN N#CCc1ccc(-n2cc(N)cn2)cc1 238584262 572834682 /nfs/dbraw/zinc/83/46/82/572834682.db2.gz ZVOILZVSYQXVDK-UHFFFAOYSA-N 0 0 198.229 1.521 10 30 ADEERN CC[C@](C)(C#N)[C@@](C)(O)CC=O 85897523 572834690 /nfs/dbraw/zinc/83/46/90/572834690.db2.gz ZIGSLSQUMATPDO-BDAKNGLRSA-N 0 0 169.224 1.266 10 30 ADEERN C=C1[C@H](C)CC[C@H]([C@@H](C)CO)[C@H]1O 306997740 572834740 /nfs/dbraw/zinc/83/47/40/572834740.db2.gz XHEPPVBEOOMGPS-MKHNBGRSSA-N 0 0 184.279 1.578 10 30 ADEERN Cc1cccc(N(C)C[C@@H](N)C#N)c1 49989439 572835076 /nfs/dbraw/zinc/83/50/76/572835076.db2.gz MSJFHUJOVZANKV-JTQLQIEISA-N 0 0 189.262 1.282 10 30 ADEERN C=C(C)[C@H]1CC[C@]2(C)O[C@@H]2[C@@H]1O 306944822 572834760 /nfs/dbraw/zinc/83/47/60/572834760.db2.gz JUUWUKGUUZSRCY-KYXWUPHJSA-N 0 0 168.236 1.491 10 30 ADEERN CCCC[C@@H](O)C1(C#N)CCOCC1 85891612 572834762 /nfs/dbraw/zinc/83/47/62/572834762.db2.gz FTKHFJPRBCYHPI-SNVBAGLBSA-N 0 0 197.278 1.858 10 30 ADEERN CC[C@](C)(C#N)[C@](C)(O)CC=O 85897516 572834858 /nfs/dbraw/zinc/83/48/58/572834858.db2.gz ZIGSLSQUMATPDO-RKDXNWHRSA-N 0 0 169.224 1.266 10 30 ADEERN CC(CCO)=NNCCC(C)(C)C 308142380 572834953 /nfs/dbraw/zinc/83/49/53/572834953.db2.gz JKBVPEKDJWKQOR-UHFFFAOYSA-N 0 0 186.299 1.771 10 30 ADEERN Cc1cccc(N(C)C[C@H]2CO2)c1 49986428 572834980 /nfs/dbraw/zinc/83/49/80/572834980.db2.gz BSRLTJINGPPZOK-NSHDSACASA-N 0 0 177.247 1.830 10 30 ADEERN CC[C@H](C#N)[C@H](O)CCSC 85891813 572835015 /nfs/dbraw/zinc/83/50/15/572835015.db2.gz GCYWEDUHEZARSW-HTQZYQBOSA-N 0 0 173.281 1.650 10 30 ADEERN C#CC[C@@H](N)c1nnc(CC2CC2)o1 238584064 572835016 /nfs/dbraw/zinc/83/50/16/572835016.db2.gz HANSJXFFPKUWMK-MRVPVSSYSA-N 0 0 191.234 1.045 10 30 ADEERN CCCCC[C@@H](O)[C@@]1(C#N)CCOC1 85892681 572835028 /nfs/dbraw/zinc/83/50/28/572835028.db2.gz KRGSLSJLYRBXAV-GHMZBOCLSA-N 0 0 197.278 1.858 10 30 ADEERN COCC[C@@](C)(O)C1(C#N)CCCC1 85882393 572835045 /nfs/dbraw/zinc/83/50/45/572835045.db2.gz UZVBQVUSLNSHRB-SNVBAGLBSA-N 0 0 197.278 1.858 10 30 ADEERN CC#CCOC(=O)[C@@H]1CC[C@H](C)C1 306930357 572835054 /nfs/dbraw/zinc/83/50/54/572835054.db2.gz BIDPRRGSUQMZCV-VHSXEESVSA-N 0 0 180.247 1.989 10 30 ADEERN CC[C@@](O)(COC)[C@@](C)(C#N)CC 85894169 572835090 /nfs/dbraw/zinc/83/50/90/572835090.db2.gz CBUFIGIROUGTNP-NXEZZACHSA-N 0 0 185.267 1.714 10 30 ADEERN CC[C@@](C)(C#N)[C@@](C)(O)CCOC 85882371 572835109 /nfs/dbraw/zinc/83/51/09/572835109.db2.gz KYOCLNLRLQMICP-UWVGGRQHSA-N 0 0 185.267 1.714 10 30 ADEERN CC[C@@H](C#N)[C@H](O)CCSC 85891810 572835113 /nfs/dbraw/zinc/83/51/13/572835113.db2.gz GCYWEDUHEZARSW-JGVFFNPUSA-N 0 0 173.281 1.650 10 30 ADEERN CC[C@](C)(C#N)[C@@](C)(O)CCOC 85882373 572835119 /nfs/dbraw/zinc/83/51/19/572835119.db2.gz KYOCLNLRLQMICP-ZJUUUORDSA-N 0 0 185.267 1.714 10 30 ADEERN O=C(CCS)NCCC1CC1 236568030 572835120 /nfs/dbraw/zinc/83/51/20/572835120.db2.gz KVBGLLPKCDAQKU-UHFFFAOYSA-N 0 0 173.281 1.223 10 30 ADEERN CCCC[C@@H](O)[C@]1(C#N)CCOC1 85891679 572835121 /nfs/dbraw/zinc/83/51/21/572835121.db2.gz CBEUMFVRCRABTB-ZJUUUORDSA-N 0 0 183.251 1.468 10 30 ADEERN CCC(CC)[C@@H](O)[C@@]1(C#N)CCOC1 85887288 572835145 /nfs/dbraw/zinc/83/51/45/572835145.db2.gz NQSCFGMJPGHOIC-GHMZBOCLSA-N 0 0 197.278 1.714 10 30 ADEERN C#CCn1cnc2sccc2c1=O 306929043 572835155 /nfs/dbraw/zinc/83/51/55/572835155.db2.gz AQGZUWBHARUYAP-UHFFFAOYSA-N 0 0 190.227 1.091 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H]1CCC[C@@H]1C 306964185 572835157 /nfs/dbraw/zinc/83/51/57/572835157.db2.gz IRRRWJIJPGRAFR-LPEHRKFASA-N 0 0 180.247 1.988 10 30 ADEERN CC[C@](C)(C#N)[C@](C)(O)CCOC 85882369 572835158 /nfs/dbraw/zinc/83/51/58/572835158.db2.gz KYOCLNLRLQMICP-NXEZZACHSA-N 0 0 185.267 1.714 10 30 ADEERN C#CCCN1C(=O)[C@H](C)[C@H](C)[C@H]1C 306943120 572835183 /nfs/dbraw/zinc/83/51/83/572835183.db2.gz ITGLVVWVVVSFAZ-IVZWLZJFSA-N 0 0 179.263 1.513 10 30 ADEERN CCC(CC)[C@H](O)[C@@]1(C#N)CCOC1 85887285 572835224 /nfs/dbraw/zinc/83/52/24/572835224.db2.gz NQSCFGMJPGHOIC-WDEREUQCSA-N 0 0 197.278 1.714 10 30 ADEERN C=CCCc1nnc([C@H](N)CS)o1 238582883 572835237 /nfs/dbraw/zinc/83/52/37/572835237.db2.gz KBFDLERGNQBKRP-ZCFIWIBFSA-N 0 0 199.279 1.118 10 30 ADEERN CC[C@H](C#N)N1CC[C@H](C)[C@@H](OC)C1 299893942 572835246 /nfs/dbraw/zinc/83/52/46/572835246.db2.gz QSARYRPAYRYCTP-AXFHLTTASA-N 0 0 196.294 1.645 10 30 ADEERN COCC[C@](C)(O)C1(C#N)CCCC1 85882396 572835258 /nfs/dbraw/zinc/83/52/58/572835258.db2.gz UZVBQVUSLNSHRB-JTQLQIEISA-N 0 0 197.278 1.858 10 30 ADEERN CC[C@@](O)(COC)C(C)(C)C#N 85894179 572835787 /nfs/dbraw/zinc/83/57/87/572835787.db2.gz IZYKQXONHKVQSY-SECBINFHSA-N 0 0 171.240 1.324 10 30 ADEERN C=C[C@@](C)(O)C=CCC(C)=O 85882309 572835292 /nfs/dbraw/zinc/83/52/92/572835292.db2.gz PZFBSLPRWMFLJM-SSJHQANKSA-N 0 0 154.209 1.459 10 30 ADEERN C#C[C@](C)(CC)Nc1ncc[nH]c1=O 306948763 572835311 /nfs/dbraw/zinc/83/53/11/572835311.db2.gz ABRONVLOGLMZDS-SNVBAGLBSA-N 0 0 191.234 1.396 10 30 ADEERN COC(OC)[C@H](O)C1(C#N)CCCC1 85897137 572835322 /nfs/dbraw/zinc/83/53/22/572835322.db2.gz LKLRLQFGVZWMKX-QMMMGPOBSA-N 0 0 199.250 1.050 10 30 ADEERN Cc1cccc(N(C)C[C@@H]2CO2)c1 49986427 572835350 /nfs/dbraw/zinc/83/53/50/572835350.db2.gz BSRLTJINGPPZOK-LLVKDONJSA-N 0 0 177.247 1.830 10 30 ADEERN CCCCC[C@H](O)[C@@]1(C#N)CCOC1 85892677 572835690 /nfs/dbraw/zinc/83/56/90/572835690.db2.gz KRGSLSJLYRBXAV-WDEREUQCSA-N 0 0 197.278 1.858 10 30 ADEERN C#CCCNc1nc(C)c(C)nc1C 306959935 572835436 /nfs/dbraw/zinc/83/54/36/572835436.db2.gz ALKXITLKJRTNTI-UHFFFAOYSA-N 0 0 189.262 1.837 10 30 ADEERN C#CCNC(=O)[C@H]1C[C@@H]1C(C)C 306994408 572835445 /nfs/dbraw/zinc/83/54/45/572835445.db2.gz NMURSXXEKVKSHF-BDAKNGLRSA-N 0 0 165.236 1.028 10 30 ADEERN CCC[C@H](C)[C@H](O)[C@]1(C#N)CCOC1 85892299 572835457 /nfs/dbraw/zinc/83/54/57/572835457.db2.gz WDARGRAQHBRJIE-DCAQKATOSA-N 0 0 197.278 1.714 10 30 ADEERN C#CCCN1C(=O)[C@H](C)[C@@H](C)[C@@H]1C 306943118 572835518 /nfs/dbraw/zinc/83/55/18/572835518.db2.gz ITGLVVWVVVSFAZ-BBBLOLIVSA-N 0 0 179.263 1.513 10 30 ADEERN Cc1ccc(N(C)CC=O)c(C)c1 49987795 572835521 /nfs/dbraw/zinc/83/55/21/572835521.db2.gz LBAFYQPEMHJLJM-UHFFFAOYSA-N 0 0 177.247 1.939 10 30 ADEERN C=C(Cl)C[NH2+][C@@H]1CN(C)C[C@H]1C 306991002 572835544 /nfs/dbraw/zinc/83/55/44/572835544.db2.gz JTOXTNNNHYTJHH-VXNVDRBHSA-N 0 0 188.702 1.279 10 30 ADEERN C#CCOC(=O)CC(C)(C)C#N 307955127 572835565 /nfs/dbraw/zinc/83/55/65/572835565.db2.gz DUPPTMANZBWTFM-UHFFFAOYSA-N 0 0 165.192 1.103 10 30 ADEERN CC[C@H](C#N)N1CC[C@H](C)[C@H](OC)C1 299893944 572835580 /nfs/dbraw/zinc/83/55/80/572835580.db2.gz QSARYRPAYRYCTP-HBNTYKKESA-N 0 0 196.294 1.645 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1cncn1CC 85898007 572835682 /nfs/dbraw/zinc/83/56/82/572835682.db2.gz ZNGYHODYDUBLOI-WCBMZHEXSA-N 0 0 193.250 1.486 10 30 ADEERN COc1cnn(C/C=C/CS)c1 307955222 572835649 /nfs/dbraw/zinc/83/56/49/572835649.db2.gz FBORMCKFACUUQA-NSCUHMNNSA-N 0 0 184.264 1.378 10 30 ADEERN CC[C@@](C)(C#N)[C@@](O)(CC)COC 85894165 572835753 /nfs/dbraw/zinc/83/57/53/572835753.db2.gz CBUFIGIROUGTNP-VHSXEESVSA-N 0 0 185.267 1.714 10 30 ADEERN CCOCCc1ccnc(C#N)c1 308143213 572835728 /nfs/dbraw/zinc/83/57/28/572835728.db2.gz WDRBLYPVBVBUKJ-UHFFFAOYSA-N 0 0 176.219 1.532 10 30 ADEERN C#CC[C@@H](O)C1(COC)CCCC1 312941223 572835770 /nfs/dbraw/zinc/83/57/70/572835770.db2.gz XIBCNIQHQFKFIX-SNVBAGLBSA-N 0 0 182.263 1.577 10 30 ADEERN C#CC[C@@]1(O)CCCC[C@@H]1OC 234869870 572835777 /nfs/dbraw/zinc/83/57/77/572835777.db2.gz QPDGDNLBTQZQJA-VHSXEESVSA-N 0 0 168.236 1.330 10 30 ADEERN CC(C)/C=C\C(=O)N[C@H](C)CC#N 308143395 572835876 /nfs/dbraw/zinc/83/58/76/572835876.db2.gz KEACQABNOBIEPH-XRVBUDJMSA-N 0 0 180.251 1.617 10 30 ADEERN CCCn1cncc1[C@@H](O)[C@H](C)C#N 85898053 572835904 /nfs/dbraw/zinc/83/59/04/572835904.db2.gz NDNBRELXGZENTO-SCZZXKLOSA-N 0 0 193.250 1.486 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)CCSC 85891819 572835951 /nfs/dbraw/zinc/83/59/51/572835951.db2.gz GCYWEDUHEZARSW-YUMQZZPRSA-N 0 0 173.281 1.650 10 30 ADEERN C=CCCC[C@@H]1COCC[C@@H]1O 236561092 572835964 /nfs/dbraw/zinc/83/59/64/572835964.db2.gz CAVPUYHVNBDINJ-ZJUUUORDSA-N 0 0 170.252 1.740 10 30 ADEERN CC[C@@](C)(C#N)[C@](O)(CC)COC 85894173 572836000 /nfs/dbraw/zinc/83/60/00/572836000.db2.gz CBUFIGIROUGTNP-UWVGGRQHSA-N 0 0 185.267 1.714 10 30 ADEERN CC[C@](C)(C#N)[C@](C)(O)COC 85882572 572836003 /nfs/dbraw/zinc/83/60/03/572836003.db2.gz JCHMUSNBCDZMJR-RKDXNWHRSA-N 0 0 171.240 1.324 10 30 ADEERN Cc1cccc(N(C)C[C@H](N)C#N)c1 49989438 572836008 /nfs/dbraw/zinc/83/60/08/572836008.db2.gz MSJFHUJOVZANKV-SNVBAGLBSA-N 0 0 189.262 1.282 10 30 ADEERN CC[C@@](O)(COC)C1(C#N)CCC1 85894230 572836041 /nfs/dbraw/zinc/83/60/41/572836041.db2.gz KMKASLQIACMKFT-SNVBAGLBSA-N 0 0 183.251 1.468 10 30 ADEERN CC/C=C\C(=O)NC[C@H](C)C#N 307956833 572836648 /nfs/dbraw/zinc/83/66/48/572836648.db2.gz RXHSWIKZCFRSGY-PULIVWKDSA-N 0 0 166.224 1.228 10 30 ADEERN COCC[C@@](C)(O)C1(C#N)CCC1 85882425 572836091 /nfs/dbraw/zinc/83/60/91/572836091.db2.gz LJMYCODDYSCIAT-SECBINFHSA-N 0 0 183.251 1.468 10 30 ADEERN CSCC[C@@H](O)C1(C#N)CCC1 85891843 572836096 /nfs/dbraw/zinc/83/60/96/572836096.db2.gz RRZRASVLUNTLQI-MRVPVSSYSA-N 0 0 185.292 1.794 10 30 ADEERN CC/C=C/C(=O)NC[C@@H](C)C#N 307956837 572836614 /nfs/dbraw/zinc/83/66/14/572836614.db2.gz RXHSWIKZCFRSGY-ZJELKQJVSA-N 0 0 166.224 1.228 10 30 ADEERN C=CCOC(=O)c1cnccc1N 118420319 572836103 /nfs/dbraw/zinc/83/61/03/572836103.db2.gz IUXQXQQFRBVPRA-UHFFFAOYSA-N 0 0 178.191 1.007 10 30 ADEERN C=C(C)[C@H](O)[C@@]1(C)C[C@H]1F 306973999 572836119 /nfs/dbraw/zinc/83/61/19/572836119.db2.gz WBINOUFKGBMRDT-CSMHCCOUSA-N 0 0 144.189 1.672 10 30 ADEERN CC[C@](O)(COC)C1(C#N)CCCC1 85894199 572836131 /nfs/dbraw/zinc/83/61/31/572836131.db2.gz YPSRIZCOAQNSOD-NSHDSACASA-N 0 0 197.278 1.858 10 30 ADEERN CC[C@](O)(COC)C1(C#N)CCC1 85894232 572836159 /nfs/dbraw/zinc/83/61/59/572836159.db2.gz KMKASLQIACMKFT-JTQLQIEISA-N 0 0 183.251 1.468 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1cncn1CC 85898010 572836174 /nfs/dbraw/zinc/83/61/74/572836174.db2.gz ZNGYHODYDUBLOI-PSASIEDQSA-N 0 0 193.250 1.486 10 30 ADEERN CC[C@H](C#N)[C@](C)(O)CCOC 85882406 572836182 /nfs/dbraw/zinc/83/61/82/572836182.db2.gz LLHLPIRHNWIAPB-RKDXNWHRSA-N 0 0 171.240 1.324 10 30 ADEERN COC(OC)[C@](C)(O)C1(C#N)CCC1 85897714 572836210 /nfs/dbraw/zinc/83/62/10/572836210.db2.gz HDCJSWQFDMRAJS-VIFPVBQESA-N 0 0 199.250 1.050 10 30 ADEERN CSCC[C@H](O)C1(C#N)CCC1 85891842 572836276 /nfs/dbraw/zinc/83/62/76/572836276.db2.gz RRZRASVLUNTLQI-QMMMGPOBSA-N 0 0 185.292 1.794 10 30 ADEERN CC#CC[C@H](O)Cn1cnc(C)c1C 306921917 572837242 /nfs/dbraw/zinc/83/72/42/572837242.db2.gz SMOZZGXSPLXPSS-NSHDSACASA-N 0 0 192.262 1.274 10 30 ADEERN CCCC[C@H](O)[C@@]1(C#N)CCOC1 85891681 572836306 /nfs/dbraw/zinc/83/63/06/572836306.db2.gz CBEUMFVRCRABTB-VHSXEESVSA-N 0 0 183.251 1.468 10 30 ADEERN Cc1ccccc1N(C)C[C@H]1CO1 49986426 572836326 /nfs/dbraw/zinc/83/63/26/572836326.db2.gz GDJKLYRCUXRFMG-JTQLQIEISA-N 0 0 177.247 1.830 10 30 ADEERN C=C(C)COC(=O)c1cnns1 307955652 572836347 /nfs/dbraw/zinc/83/63/47/572836347.db2.gz FGCUSDXGIMNTOX-UHFFFAOYSA-N 0 0 184.220 1.271 10 30 ADEERN CC[C@H](C#N)[C@@](O)(CC)COC 85894211 572836348 /nfs/dbraw/zinc/83/63/48/572836348.db2.gz MZBTUFCGDQSJHM-RKDXNWHRSA-N 0 0 171.240 1.324 10 30 ADEERN CC[C@@](C)(C#N)[C@@](C)(O)COC 85882575 572836351 /nfs/dbraw/zinc/83/63/51/572836351.db2.gz JCHMUSNBCDZMJR-IUCAKERBSA-N 0 0 171.240 1.324 10 30 ADEERN CC[C@H](C#N)N1CC[C@@H](C)[C@H](OC)C1 299893943 572836365 /nfs/dbraw/zinc/83/63/65/572836365.db2.gz QSARYRPAYRYCTP-GMTAPVOTSA-N 0 0 196.294 1.645 10 30 ADEERN NN=C1CCc2c(F)cc(F)cc21 388321597 572836397 /nfs/dbraw/zinc/83/63/97/572836397.db2.gz XLVZAZHGIAHWAQ-UHFFFAOYSA-N 0 0 182.173 1.574 10 30 ADEERN C#CCC[C@]1(C(=O)OC)CCC=CO1 317427832 572836408 /nfs/dbraw/zinc/83/64/08/572836408.db2.gz RLCKWQXXQNSFTQ-LLVKDONJSA-N 0 0 194.230 1.636 10 30 ADEERN CCCN[C@H](C#N)c1csnn1 307956118 572836432 /nfs/dbraw/zinc/83/64/32/572836432.db2.gz FTQRPBPQBAZEPQ-ZCFIWIBFSA-N 0 0 182.252 1.102 10 30 ADEERN O=C(CCS)NC(C1CC1)C1CC1 236567431 572836437 /nfs/dbraw/zinc/83/64/37/572836437.db2.gz POEFETDBSRPXHZ-UHFFFAOYSA-N 0 0 199.319 1.611 10 30 ADEERN C[C@H](C#N)CC(=O)N[C@@H](C)CF 307956767 572836452 /nfs/dbraw/zinc/83/64/52/572836452.db2.gz RVWHYYFWJRQKIQ-BQBZGAKWSA-N 0 0 172.203 1.010 10 30 ADEERN C=C(C)CC(=O)N[C@@H](C#N)CC 307956800 572836488 /nfs/dbraw/zinc/83/64/88/572836488.db2.gz 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C#C[C@H](C)NC(C)(C)C(F)(F)F 306974460 572849094 /nfs/dbraw/zinc/84/90/94/572849094.db2.gz MJHGQWMKIYFZEZ-LURJTMIESA-N 0 0 179.185 1.939 10 30 ADEERN CSC1([C@H](C#N)NC2CC2)CC1 307959661 572849879 /nfs/dbraw/zinc/84/98/79/572849879.db2.gz JMIBYXVKPRWKHU-QMMMGPOBSA-N 0 0 182.292 1.526 10 30 ADEERN CC#CC(=O)N1CC[C@@H](CCC)C1 306949677 572849116 /nfs/dbraw/zinc/84/91/16/572849116.db2.gz WVXRWTVCFVGHPH-SNVBAGLBSA-N 0 0 179.263 1.658 10 30 ADEERN C=CCC(=O)OC[C@H]1CCOC1 307960056 572849122 /nfs/dbraw/zinc/84/91/22/572849122.db2.gz JXRDDAXAJVSFJO-QMMMGPOBSA-N 0 0 170.208 1.142 10 30 ADEERN C=C[C@@H](O)[C@H](OC(C)=O)C(C)C 307959672 572849146 /nfs/dbraw/zinc/84/91/46/572849146.db2.gz JMKKMUHUCJDWOG-RKDXNWHRSA-N 0 0 172.224 1.121 10 30 ADEERN CC(C)CC(=O)O[C@@H](C#N)C1CC1 308144961 572849202 /nfs/dbraw/zinc/84/92/02/572849202.db2.gz LGCGFJKYPKRNIH-VIFPVBQESA-N 0 0 181.235 1.878 10 30 ADEERN CCC(C[C@@H]1CCCO1)=NOC 307959955 572849237 /nfs/dbraw/zinc/84/92/37/572849237.db2.gz 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CC[C@@H](OC(C)=O)[C@H](C)C=O 75543686 572860204 /nfs/dbraw/zinc/86/02/04/572860204.db2.gz XABJPUWFUKGZHJ-HTRCEHHLSA-N 0 0 158.197 1.163 10 30 ADEERN CC(C)CO[C@@H](C)[C@@H](C)C=O 75543833 572860223 /nfs/dbraw/zinc/86/02/23/572860223.db2.gz CXBYZSVJKHDCJA-IUCAKERBSA-N 0 0 158.241 1.883 10 30 ADEERN N#C[C@@H](CS)c1ccccn1 75546270 572860228 /nfs/dbraw/zinc/86/02/28/572860228.db2.gz VBQHPYOXIGIRGP-ZETCQYMHSA-N 0 0 164.233 1.619 10 30 ADEERN C#CCOC(=O)[C@H]1CC1(C)C 306988779 572860241 /nfs/dbraw/zinc/86/02/41/572860241.db2.gz GYRZYDNVUAQVLT-SSDOTTSWSA-N 0 0 152.193 1.209 10 30 ADEERN CC(=O)C(CCC#N)CCC#N 75546208 572860258 /nfs/dbraw/zinc/86/02/58/572860258.db2.gz RIRXUAREWRMDDC-UHFFFAOYSA-N 0 0 164.208 1.799 10 30 ADEERN O=CCCCCc1cnccn1 75546214 572860277 /nfs/dbraw/zinc/86/02/77/572860277.db2.gz WVEOGNYWONTASQ-UHFFFAOYSA-N 0 0 164.208 1.388 10 30 ADEERN N#CC1=NN[C@@H](c2ccccc2)C1 75561044 572864406 /nfs/dbraw/zinc/86/44/06/572864406.db2.gz FJZLAXUGNXOJCH-SNVBAGLBSA-N 0 0 171.203 1.601 10 30 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/nfs/dbraw/zinc/86/06/63/572860663.db2.gz GKUPWPZXPSODQI-HTQZYQBOSA-N 0 0 152.193 1.209 10 30 ADEERN CCOC(=O)CCC(=NO)C(C)C 308148294 572860717 /nfs/dbraw/zinc/86/07/17/572860717.db2.gz PIVNDMFLMOYQGS-UHFFFAOYSA-N 0 0 187.239 1.816 10 30 ADEERN CSCCON=Cc1ccoc1 308147878 572860789 /nfs/dbraw/zinc/86/07/89/572860789.db2.gz LFPDBURMGMDYKY-UHFFFAOYSA-N 0 0 185.248 1.993 10 30 ADEERN CC#CC(=O)N1CC[C@H](C)[C@@H](C)C1 307001236 572860808 /nfs/dbraw/zinc/86/08/08/572860808.db2.gz BUIKRFKQXSSOHB-UWVGGRQHSA-N 0 0 179.263 1.514 10 30 ADEERN CC(N=Nc1ccccc1)[C@H](C)O 308153981 572860832 /nfs/dbraw/zinc/86/08/32/572860832.db2.gz LGWYTABZURXCGT-VIFPVBQESA-N 0 0 178.235 1.855 10 30 ADEERN Cc1[nH]c(-c2ccncc2)nc1C#N 77589096 572860878 /nfs/dbraw/zinc/86/08/78/572860878.db2.gz JZQVTLFURHBHEH-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN Cc1cc(C)n2ncnc2c1C#N 75562391 572864432 /nfs/dbraw/zinc/86/44/32/572864432.db2.gz PJSVRRXUBJOKDN-UHFFFAOYSA-N 0 0 172.191 1.218 10 30 ADEERN Cc1nc2ncsc2c(N)c1C#N 75585814 572860998 /nfs/dbraw/zinc/86/09/98/572860998.db2.gz GZKYUMDBCBPEOI-UHFFFAOYSA-N 0 0 190.231 1.454 10 30 ADEERN C#C[C@H](O)[C@@]1(C)COC2(CCCC2)O1 306927354 572861002 /nfs/dbraw/zinc/86/10/02/572861002.db2.gz TYVOOMKFXXNYRL-VHSXEESVSA-N 0 0 196.246 1.056 10 30 ADEERN C=C[C@H](C)[C@@H](O)C[C@@H](C)OCOC 308148312 572861056 /nfs/dbraw/zinc/86/10/56/572861056.db2.gz DYRCELRBULFXBP-AEJSXWLSSA-N 0 0 188.267 1.569 10 30 ADEERN C=C[C@@H]1[C@H](C)[C@H]1CO 307063688 572861100 /nfs/dbraw/zinc/86/11/00/572861100.db2.gz PUBUIAONXPEFRD-RRKCRQDMSA-N 0 0 112.172 1.047 10 30 ADEERN O[C@@H]1C#CCCCCC[C@@H]2C[C@@H]12 307070004 572861137 /nfs/dbraw/zinc/86/11/37/572861137.db2.gz UZAQBIIQAMOJPY-GMTAPVOTSA-N 0 0 164.248 1.951 10 30 ADEERN OCCC#C[C@]12CCCC[C@H]1O2 306923730 572861143 /nfs/dbraw/zinc/86/11/43/572861143.db2.gz GOOQKGNBEFNAHH-NXEZZACHSA-N 0 0 166.220 1.084 10 30 ADEERN COC(C)(C)C[C@@H]1OCC[C@@H]1C#N 234616749 572861257 /nfs/dbraw/zinc/86/12/57/572861257.db2.gz KVRBYALUWWAOLG-BDAKNGLRSA-N 0 0 183.251 1.730 10 30 ADEERN C#CCNC(=O)[C@@H](C)C1CCCC1 306934068 572861283 /nfs/dbraw/zinc/86/12/83/572861283.db2.gz CZVZKHBJHZCBMC-VIFPVBQESA-N 0 0 179.263 1.562 10 30 ADEERN C=C[C@H](C)c1noc(COC)n1 307964765 572865701 /nfs/dbraw/zinc/86/57/01/572865701.db2.gz BIBFHICWDBEHNW-LURJTMIESA-N 0 0 168.196 1.506 10 30 ADEERN CC#CC(=O)N(C)[C@@H](C)C1CCC1 307066041 572861357 /nfs/dbraw/zinc/86/13/57/572861357.db2.gz RLCWTAPUCFTZNI-VIFPVBQESA-N 0 0 179.263 1.657 10 30 ADEERN C=CCC[C@H]1C[C@H](O)CC(=O)O1 306931363 572861389 /nfs/dbraw/zinc/86/13/89/572861389.db2.gz BYYUYQRRBWUNLD-YUMQZZPRSA-N 0 0 170.208 1.019 10 30 ADEERN CCC(=O)OCC#CC(C)(C)C 306969561 572861427 /nfs/dbraw/zinc/86/14/27/572861427.db2.gz SCADVONVDPXMGQ-UHFFFAOYSA-N 0 0 168.236 1.989 10 30 ADEERN Cc1[nH]c(-c2ccccn2)nc1C#N 77589095 572861431 /nfs/dbraw/zinc/86/14/31/572861431.db2.gz QKUQRGNKHSRCCR-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN C=CCOC(=O)[C@H](CCC)[C@@H](C)O 308153983 572861496 /nfs/dbraw/zinc/86/14/96/572861496.db2.gz 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/nfs/dbraw/zinc/86/16/47/572861647.db2.gz KZFYWSLVOJFJRJ-VLEAKVRGSA-N 0 0 184.279 1.743 10 30 ADEERN N#C[C@@H]1Cc2c1c1ccccc1[nH]c2=O 238598651 572861777 /nfs/dbraw/zinc/86/17/77/572861777.db2.gz YAHLTOPAOKABED-ZETCQYMHSA-N 0 0 196.209 1.691 10 30 ADEERN O=C(CC1(CS)CC1)N1CCCC1 236609692 572861786 /nfs/dbraw/zinc/86/17/86/572861786.db2.gz UOFWWZOEHMEMJG-UHFFFAOYSA-N 0 0 199.319 1.709 10 30 ADEERN C=CC[C@]1(O)COC(C)(C)C1 307096637 572861795 /nfs/dbraw/zinc/86/17/95/572861795.db2.gz UTPFYQBILQFPPB-SECBINFHSA-N 0 0 156.225 1.493 10 30 ADEERN N#C[C@H]1Cc2c1c1ccccc1[nH]c2=O 238598629 572861837 /nfs/dbraw/zinc/86/18/37/572861837.db2.gz YAHLTOPAOKABED-SSDOTTSWSA-N 0 0 196.209 1.691 10 30 ADEERN C#CCC(O)(C1CC1)C1CC1 306935544 572861844 /nfs/dbraw/zinc/86/18/44/572861844.db2.gz IKFUYNFBSRAGGJ-UHFFFAOYSA-N 0 0 150.221 1.561 10 30 ADEERN C=CC1CCN(c2ncns2)CC1 307098998 572861849 /nfs/dbraw/zinc/86/18/49/572861849.db2.gz RKPJHZMPYGJVOB-UHFFFAOYSA-N 0 0 195.291 1.941 10 30 ADEERN C#CCNC(=O)[C@@H]1C[C@@H]1C(C)C 306994411 572861869 /nfs/dbraw/zinc/86/18/69/572861869.db2.gz NMURSXXEKVKSHF-RKDXNWHRSA-N 0 0 165.236 1.028 10 30 ADEERN C#CC(C)(C)NC(=O)/C=C/C1CC1 306966281 572861873 /nfs/dbraw/zinc/86/18/73/572861873.db2.gz OIMLMYNJUXBEPK-BQYQJAHWSA-N 0 0 177.247 1.481 10 30 ADEERN C=CC[C@@H]1CCC[C@H]1NC(=O)NC 307010983 572861906 /nfs/dbraw/zinc/86/19/06/572861906.db2.gz JHCQLWGWFVXFQK-RKDXNWHRSA-N 0 0 182.267 1.660 10 30 ADEERN C#C[C@]1(O)C[C@@H](C)[C@H]1C 306926948 572862089 /nfs/dbraw/zinc/86/20/89/572862089.db2.gz RRYYDJMBMFGXKL-PRJMDXOYSA-N 0 0 124.183 1.027 10 30 ADEERN C=C[C@H]1C[C@H]1[C@@H](C)O 306932850 572862094 /nfs/dbraw/zinc/86/20/94/572862094.db2.gz FLSWBEKVZBUDEI-VQVTYTSYSA-N 0 0 112.172 1.189 10 30 ADEERN C=C(Cl)CN[S@@](=O)CCC 306997408 572862147 /nfs/dbraw/zinc/86/21/47/572862147.db2.gz WCVOBFPDCYIXNF-JTQLQIEISA-N 0 0 181.688 1.402 10 30 ADEERN C=CCSc1nc(N)ncc1C 306953167 572862182 /nfs/dbraw/zinc/86/21/82/572862182.db2.gz HXNZZEVKZNYUBC-UHFFFAOYSA-N 0 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307053692 572862927 /nfs/dbraw/zinc/86/29/27/572862927.db2.gz QDGGMGGHJQUARC-HTRCEHHLSA-N 0 0 142.198 1.149 10 30 ADEERN C=CCO[C@@H]1CCCCC[C@H]1O 307032909 572862934 /nfs/dbraw/zinc/86/29/34/572862934.db2.gz LIWQQUAYEGMPTF-NXEZZACHSA-N 0 0 170.252 1.883 10 30 ADEERN O=CCCC[C@H]1CCCOC1=O 238610854 572862943 /nfs/dbraw/zinc/86/29/43/572862943.db2.gz HPVPQQOJUSITTR-QMMMGPOBSA-N 0 0 170.208 1.309 10 30 ADEERN C#CCCc1noc([C@H]2C[C@H]2C)n1 307047546 572862946 /nfs/dbraw/zinc/86/29/46/572862946.db2.gz FOBBNNDJCFYCEG-SFYZADRCSA-N 0 0 176.219 1.759 10 30 ADEERN O=CCCC[C@@H]1CCCOC1=O 238610359 572862957 /nfs/dbraw/zinc/86/29/57/572862957.db2.gz HPVPQQOJUSITTR-MRVPVSSYSA-N 0 0 170.208 1.309 10 30 ADEERN O=CCCCCO[C@@H]1CCOC1 238608954 572863010 /nfs/dbraw/zinc/86/30/10/572863010.db2.gz QDDZXIQGPFYEDA-SECBINFHSA-N 0 0 172.224 1.161 10 30 ADEERN C#CC(=O)N(C(C)C)C1CCC1 307016423 572863044 /nfs/dbraw/zinc/86/30/44/572863044.db2.gz OUZRQMYQCNJBNC-UHFFFAOYSA-N 0 0 165.236 1.409 10 30 ADEERN O=CCCC[C@@]12C[C@@H]1CCC2=O 238610595 572863054 /nfs/dbraw/zinc/86/30/54/572863054.db2.gz MIVLPRFRVGGLQC-WCBMZHEXSA-N 0 0 166.220 1.725 10 30 ADEERN C#C[C@]1(C=O)C[C@H]1CCCC=O 238610436 572863072 /nfs/dbraw/zinc/86/30/72/572863072.db2.gz BNYWCIZJTYWUND-NXEZZACHSA-N 0 0 164.204 1.194 10 30 ADEERN C=C(C[N@H+]1CC[C@H](C)[C@@H]1C)C(=O)[O-] 307090049 572863081 /nfs/dbraw/zinc/86/30/81/572863081.db2.gz VWZWTAQNAJSBEF-CBAPKCEASA-N 0 0 183.251 1.358 10 30 ADEERN O=CCCCOC1=CC(=O)CCC1 238609668 572863103 /nfs/dbraw/zinc/86/31/03/572863103.db2.gz DSPBYYMGCUEMRX-UHFFFAOYSA-N 0 0 182.219 1.619 10 30 ADEERN C=C[C@H]([NH3+])c1cc(C#N)cc(C#N)c1[O-] 238593500 572863110 /nfs/dbraw/zinc/86/31/10/572863110.db2.gz AIWHXDDUFKFKQI-JTQLQIEISA-N 0 0 199.213 1.321 10 30 ADEERN CCCN(CC#N)C[C@@H]1C[C@@H]1C 307965586 572865723 /nfs/dbraw/zinc/86/57/23/572865723.db2.gz BRJOEWNLFWDETQ-UWVGGRQHSA-N 0 0 166.268 1.878 10 30 ADEERN COC(=O)C[C@@H]1CCC[C@H]1C=O 75559116 572863172 /nfs/dbraw/zinc/86/31/72/572863172.db2.gz UEIVSEQAUQLFCP-YUMQZZPRSA-N 0 0 170.208 1.165 10 30 ADEERN CCc1[nH]c(C(F)(F)F)nc1C#N 77589229 572863185 /nfs/dbraw/zinc/86/31/85/572863185.db2.gz IVTJSQQZKWFJEA-UHFFFAOYSA-N 0 0 189.140 1.863 10 30 ADEERN COC(=O)CC1(C=O)CCCC1 75558949 572863188 /nfs/dbraw/zinc/86/31/88/572863188.db2.gz UDGUCEGVPJAFMQ-UHFFFAOYSA-N 0 0 170.208 1.309 10 30 ADEERN Cc1nc(C#N)c(C(C)(C)C)[nH]1 77589116 572863206 /nfs/dbraw/zinc/86/32/06/572863206.db2.gz HMYNKTQVOZXDPK-UHFFFAOYSA-N 0 0 163.224 1.887 10 30 ADEERN O=CCCC[C@@H]1C=CC(=O)CC1 238610774 572863217 /nfs/dbraw/zinc/86/32/17/572863217.db2.gz UBKRMCITSBXJBW-SECBINFHSA-N 0 0 166.220 1.891 10 30 ADEERN C=CCc1noc(C2(C)COC2)n1 307093650 572863221 /nfs/dbraw/zinc/86/32/21/572863221.db2.gz BBRUTCVRSGLXPL-UHFFFAOYSA-N 0 0 180.207 1.086 10 30 ADEERN C=C1C[C@H]2C(=O)C[C@]1(C)C[C@H]2O 307047020 572863250 /nfs/dbraw/zinc/86/32/50/572863250.db2.gz ZKBLXXRIIBMHHB-MRTMQBJTSA-N 0 0 166.220 1.293 10 30 ADEERN N#CCCP(CCC#N)C(N)=O 238610245 572863263 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O=C(CC1(CS)CC1)NC1CC1 236610374 572863318 /nfs/dbraw/zinc/86/33/18/572863318.db2.gz WRFFNRGZBYCTEJ-UHFFFAOYSA-N 0 0 185.292 1.365 10 30 ADEERN C=C[C@]12[C@@H]3[C@H]1[C@H]1[C@H]4[C@@H]([C@H]3C[C@H]1O)[C@H]42 307004303 572863325 /nfs/dbraw/zinc/86/33/25/572863325.db2.gz CTRCOHPKHHGTFI-BBFNFCGLSA-N 0 0 174.243 1.291 10 30 ADEERN COC(=O)C[C@H]1CCC[C@H]1C=O 75559121 572863332 /nfs/dbraw/zinc/86/33/32/572863332.db2.gz UEIVSEQAUQLFCP-SFYZADRCSA-N 0 0 170.208 1.165 10 30 ADEERN CCCC[C@@H]1C(=O)OC[C@@H]1C=O 75558931 572863336 /nfs/dbraw/zinc/86/33/36/572863336.db2.gz DULBTQRMXQYYEE-YUMQZZPRSA-N 0 0 170.208 1.165 10 30 ADEERN N#CCCCC(=O)[C@H]1CCCO1 75555354 572863389 /nfs/dbraw/zinc/86/33/89/572863389.db2.gz KGRWYPMUPXWMTA-SECBINFHSA-N 0 0 167.208 1.428 10 30 ADEERN C=CCOC(=O)c1ccc[nH]c1=O 118715458 572863392 /nfs/dbraw/zinc/86/33/92/572863392.db2.gz ZKOIABUEPVXYGH-UHFFFAOYSA-N 0 0 179.175 1.130 10 30 ADEERN C#C[C@]1(C=O)C[C@@H]1CCCC=O 238610926 572863395 /nfs/dbraw/zinc/86/33/95/572863395.db2.gz BNYWCIZJTYWUND-VHSXEESVSA-N 0 0 164.204 1.194 10 30 ADEERN N#CC1=NN[C@H](c2ccccc2)C1 75561039 572863402 /nfs/dbraw/zinc/86/34/02/572863402.db2.gz FJZLAXUGNXOJCH-JTQLQIEISA-N 0 0 171.203 1.601 10 30 ADEERN C=CC(C)(C)[C@H](O)C[C@@H](C)CCO 308153911 572863404 /nfs/dbraw/zinc/86/34/04/572863404.db2.gz KSYQTEQBUWIJJT-VHSXEESVSA-N 0 0 186.295 1.968 10 30 ADEERN CC#CCOC(=O)C1=COCCC1 307009729 572863445 /nfs/dbraw/zinc/86/34/45/572863445.db2.gz IFLMQESIMMSOLF-UHFFFAOYSA-N 0 0 180.203 1.247 10 30 ADEERN C#CC(=O)N[C@H]1CC[C@H](SCC)C1 307078305 572863449 /nfs/dbraw/zinc/86/34/49/572863449.db2.gz MSAQETUPLIYVOV-IUCAKERBSA-N 0 0 197.303 1.410 10 30 ADEERN C#C[C@](C)(CC)N1CCC(=O)[C@H](C)C1 307040475 572863450 /nfs/dbraw/zinc/86/34/50/572863450.db2.gz JHDDWTDIXJAFAQ-ZYHUDNBSSA-N 0 0 193.290 1.699 10 30 ADEERN C=C(C)[C@@H]1CC[C@H](C)[C@H](O)C1=O 306976722 572863470 /nfs/dbraw/zinc/86/34/70/572863470.db2.gz CIPUCJXOPVIIPN-CIUDSAMLSA-N 0 0 168.236 1.539 10 30 ADEERN O=CCCCCCc1cc1=O 238608780 572863474 /nfs/dbraw/zinc/86/34/74/572863474.db2.gz VYXAZLZEFIUIOV-UHFFFAOYSA-N 0 0 152.193 1.224 10 30 ADEERN C#CCOC(=O)[C@H]1CCC(C)(C)O1 306948641 572863520 /nfs/dbraw/zinc/86/35/20/572863520.db2.gz UGWOQYPOYZWABT-MRVPVSSYSA-N 0 0 182.219 1.120 10 30 ADEERN O=CCCCOC1=CC(=O)CC1 238609631 572863523 /nfs/dbraw/zinc/86/35/23/572863523.db2.gz MZFUSSKPKIVPTH-UHFFFAOYSA-N 0 0 168.192 1.229 10 30 ADEERN CC(=O)OCC/C(C)=C/CC#N 75555237 572863528 /nfs/dbraw/zinc/86/35/28/572863528.db2.gz WMJUHSWWMYBKBF-XBXARRHUSA-N 0 0 167.208 1.800 10 30 ADEERN C=C(C)[C@@H]1CC[C@@H]2NC(=O)C[C@H]21 307056250 572863533 /nfs/dbraw/zinc/86/35/33/572863533.db2.gz BWYAZFTVIWRDGR-CIUDSAMLSA-N 0 0 165.236 1.477 10 30 ADEERN C=C(CO)[C@@H]1C[C@@H]1C 306974511 572863567 /nfs/dbraw/zinc/86/35/67/572863567.db2.gz WWLOGGVEHDPDIM-CAHLUQPWSA-N 0 0 112.172 1.191 10 30 ADEERN O=CCCCCO[C@@H]1CCCOC1 238608918 572863584 /nfs/dbraw/zinc/86/35/84/572863584.db2.gz FYFBAHMKZICEEV-SNVBAGLBSA-N 0 0 186.251 1.551 10 30 ADEERN C[C@@H]1NN=C(C#N)c2ccccc21 75561080 572863585 /nfs/dbraw/zinc/86/35/85/572863585.db2.gz HNTGJNFAVQFXFZ-ZETCQYMHSA-N 0 0 171.203 1.578 10 30 ADEERN C[C@@H]1C[C@@H](C)N(C(=O)CCS)C1 235376452 572865767 /nfs/dbraw/zinc/86/57/67/572865767.db2.gz DHBRFZALRDFVGW-HTQZYQBOSA-N 0 0 187.308 1.563 10 30 ADEERN CC(C)(C)N1OCCC[C@@H]1C#N 75557006 572863610 /nfs/dbraw/zinc/86/36/10/572863610.db2.gz PDFGCKYOJOCVNM-MRVPVSSYSA-N 0 0 168.240 1.704 10 30 ADEERN CC(C)(O)[C@H]1C=CCC[C@@H]1C=O 75556797 572863624 /nfs/dbraw/zinc/86/36/24/572863624.db2.gz IJYFTPYGEDGGGR-BDAKNGLRSA-N 0 0 168.236 1.539 10 30 ADEERN C[C@@H](C#N)C(=O)c1c[nH]c2cnccc12 257586207 572863626 /nfs/dbraw/zinc/86/36/26/572863626.db2.gz WPUSIPTVVAXASE-ZETCQYMHSA-N 0 0 199.213 1.905 10 30 ADEERN C[C@@H](C1CCC1)N(C)C(=O)CC#N 308154112 572863633 /nfs/dbraw/zinc/86/36/33/572863633.db2.gz QBAMBNPDEOIURE-QMMMGPOBSA-N 0 0 180.251 1.547 10 30 ADEERN C=C[C@]1(C)CC(=O)O[C@@]1(C)[C@H](O)CC 307001256 572863648 /nfs/dbraw/zinc/86/36/48/572863648.db2.gz BCAQOBOTDRNTPP-IEBDPFPHSA-N 0 0 198.262 1.655 10 30 ADEERN COC(=O)[C@@H]1CCCC[C@H]1C#N 75555350 572863661 /nfs/dbraw/zinc/86/36/61/572863661.db2.gz JWFHIOZKEMVYLF-JGVFFNPUSA-N 0 0 167.208 1.489 10 30 ADEERN CCOCC(C)=NNCC1CC1 308154371 572863671 /nfs/dbraw/zinc/86/36/71/572863671.db2.gz NWKCZSVNZPVZFD-UHFFFAOYSA-N 0 0 170.256 1.398 10 30 ADEERN CC(=O)N[C@@H](C)[C@@H](C)CCC#N 75556946 572863694 /nfs/dbraw/zinc/86/36/94/572863694.db2.gz FDEQWZFOGHAAOR-YUMQZZPRSA-N 0 0 168.240 1.451 10 30 ADEERN O=CCCCCO[C@H]1CCCOC1 238608982 572863700 /nfs/dbraw/zinc/86/37/00/572863700.db2.gz FYFBAHMKZICEEV-JTQLQIEISA-N 0 0 186.251 1.551 10 30 ADEERN C#C[C@@](C)(CC)Nc1ncc(C)cn1 307036050 572863777 /nfs/dbraw/zinc/86/37/77/572863777.db2.gz OCFANBYXGAGPAF-NSHDSACASA-N 0 0 189.262 1.999 10 30 ADEERN CC(C)OC(=O)[C@@H](C)CCC#N 75557731 572863780 /nfs/dbraw/zinc/86/37/80/572863780.db2.gz URHVDHIKQSTPNH-QMMMGPOBSA-N 0 0 169.224 1.878 10 30 ADEERN O=CCCCCc1ncco1 238609466 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ADEERN CC1(C)C[C@@](CO)(CCC#N)CCO1 75600051 572881696 /nfs/dbraw/zinc/88/16/96/572881696.db2.gz QPPBUDWMNGFZSO-LLVKDONJSA-N 0 0 197.278 1.858 10 30 ADEERN CC(=NN)c1ccc(C)c(C)c1 307971797 572881699 /nfs/dbraw/zinc/88/16/99/572881699.db2.gz YKJUJZYKJCGIAS-UHFFFAOYSA-N 0 0 162.236 1.986 10 30 ADEERN COCCNN=C1CCSCC1 307972085 572881784 /nfs/dbraw/zinc/88/17/84/572881784.db2.gz HWTIFYDAVJOZHV-UHFFFAOYSA-N 0 0 188.296 1.105 10 30 ADEERN C#CC[NH2+][C@@](C)(CO)CC(C)C 307971704 572881822 /nfs/dbraw/zinc/88/18/22/572881822.db2.gz YHGJVMKHALDQAH-SNVBAGLBSA-N 0 0 169.268 1.006 10 30 ADEERN CCC/C=C\C(=O)N(C)CC#N 307967657 572881920 /nfs/dbraw/zinc/88/19/20/572881920.db2.gz DFINZNQXDCERLY-WAYWQWQTSA-N 0 0 166.224 1.325 10 30 ADEERN CCCn1cc(C=NOC)cn1 307972526 572881973 /nfs/dbraw/zinc/88/19/73/572881973.db2.gz ICBXZGLWGNIOGQ-UHFFFAOYSA-N 0 0 167.212 1.273 10 30 ADEERN N#Cc1cnc(N)c2nc(C3CC3)cn12 238615148 572882002 /nfs/dbraw/zinc/88/20/02/572882002.db2.gz FYGODGGRGDZMPZ-UHFFFAOYSA-N 0 0 199.217 1.061 10 30 ADEERN CC(C)[C@H](C)N(C)C(=O)CCC=O 308158914 572882023 /nfs/dbraw/zinc/88/20/23/572882023.db2.gz TWQTWYUZOVSMIX-VIFPVBQESA-N 0 0 185.267 1.468 10 30 ADEERN CC(=NNCCCO)C1CCCC1 308158956 572882033 /nfs/dbraw/zinc/88/20/33/572882033.db2.gz TZZLNLVLYXNDLM-UHFFFAOYSA-N 0 0 184.283 1.525 10 30 ADEERN CC[C@@H](C)ON=C1CCCOC1 307972111 572882048 /nfs/dbraw/zinc/88/20/48/572882048.db2.gz HYIWYIGZTDOVCU-MRVPVSSYSA-N 0 0 171.240 1.968 10 30 ADEERN C=CCO[C@@H](C)C[NH2+]CC(=C)Cl 307971666 572882053 /nfs/dbraw/zinc/88/20/53/572882053.db2.gz YFWVIAGRCCJUPD-VIFPVBQESA-N 0 0 189.686 1.920 10 30 ADEERN C#CCCCCCC(=O)N1CCC1 308160074 572882057 /nfs/dbraw/zinc/88/20/57/572882057.db2.gz DKPOUKWEPUPQSJ-UHFFFAOYSA-N 0 0 179.263 1.802 10 30 ADEERN Cc1cc2c(=O)[nH]cnc2c(C#N)c1C 75601176 572883204 /nfs/dbraw/zinc/88/32/04/572883204.db2.gz BSBTXIMDVGXBMT-UHFFFAOYSA-N 0 0 199.213 1.412 10 30 ADEERN CCOC(=O)[C@@H](C#N)C(C)(C)C(C)=O 75599843 572882088 /nfs/dbraw/zinc/88/20/88/572882088.db2.gz YOOJSNRYQRJYEO-MRVPVSSYSA-N 0 0 197.234 1.304 10 30 ADEERN C[C@H](CC#N)N1CC(OC(F)F)C1 308160288 572882097 /nfs/dbraw/zinc/88/20/97/572882097.db2.gz UREZMAOMIWXJQE-ZCFIWIBFSA-N 0 0 190.193 1.212 10 30 ADEERN CCON=CC1(C)CCOCC1 308159192 572882101 /nfs/dbraw/zinc/88/21/01/572882101.db2.gz QNOVGOQUCPERBI-UHFFFAOYSA-N 0 0 171.240 1.825 10 30 ADEERN C#CC[C@@H](O)C(C1CC1)C1CC1 307972454 572882137 /nfs/dbraw/zinc/88/21/37/572882137.db2.gz ZBQMKOWRQOWSPA-SNVBAGLBSA-N 0 0 164.248 1.807 10 30 ADEERN CC[C@](C)(C#N)CO[C@@H]1CCOC1 308159481 572882149 /nfs/dbraw/zinc/88/21/49/572882149.db2.gz VZLQPZRSEYDSFV-NXEZZACHSA-N 0 0 183.251 1.732 10 30 ADEERN COCCCON=C[C@H]1C[C@@H]1C 307972491 572882151 /nfs/dbraw/zinc/88/21/51/572882151.db2.gz HZMKNGFOWMVSKQ-DTWKUNHWSA-N 0 0 171.240 1.681 10 30 ADEERN C=CCCC[NH2+]C/C=C\C(=O)[O-] 307971942 572882156 /nfs/dbraw/zinc/88/21/56/572882156.db2.gz YOJJAGOQYAGQLO-WAYWQWQTSA-N 0 0 169.224 1.183 10 30 ADEERN C#C[C@](C)(CC)Nc1ncc(C)cn1 307036049 572882165 /nfs/dbraw/zinc/88/21/65/572882165.db2.gz OCFANBYXGAGPAF-LLVKDONJSA-N 0 0 189.262 1.999 10 30 ADEERN C#C[C@@H](OC(=O)CC(C)C)C1CC1 308160305 572882237 /nfs/dbraw/zinc/88/22/37/572882237.db2.gz URVIXFWVFYPGCZ-SNVBAGLBSA-N 0 0 180.247 1.988 10 30 ADEERN N#C[C@]1(CCCCO)CCOC1 307972369 572882198 /nfs/dbraw/zinc/88/21/98/572882198.db2.gz YXVDYMQQTRQQGU-VIFPVBQESA-N 0 0 169.224 1.079 10 30 ADEERN C=CCCOC(=O)[C@@H](C)OCC 307967818 572882208 /nfs/dbraw/zinc/88/22/08/572882208.db2.gz DMKFQXJWEJHIRC-MRVPVSSYSA-N 0 0 172.224 1.531 10 30 ADEERN C=C(C)[C@@H](O)c1ncccc1F 307045142 572882212 /nfs/dbraw/zinc/88/22/12/572882212.db2.gz UVNANFYVQVBWOS-SECBINFHSA-N 0 0 167.183 1.830 10 30 ADEERN C#CCN1C(=O)NCc2ccccc21 196572301 572883223 /nfs/dbraw/zinc/88/32/23/572883223.db2.gz ABZRUWJCXQHCGK-UHFFFAOYSA-N 0 0 186.214 1.349 10 30 ADEERN C=CCSCCC(=O)NC1CC1 307967936 572882293 /nfs/dbraw/zinc/88/22/93/572882293.db2.gz UDUCGYZMNWQFSR-UHFFFAOYSA-N 0 0 185.292 1.574 10 30 ADEERN CC(CCCCO)=NNC1CC1 307967948 572882306 /nfs/dbraw/zinc/88/23/06/572882306.db2.gz UELWFPRGZKUVJW-UHFFFAOYSA-N 0 0 170.256 1.277 10 30 ADEERN C#CC[C@H](C)Nc1ccnc(C#N)n1 307094444 572882308 /nfs/dbraw/zinc/88/23/08/572882308.db2.gz OHNDERRRURYTOC-QMMMGPOBSA-N 0 0 186.218 1.172 10 30 ADEERN CCCCNN=C[C@H](C)COC 307971772 572882314 /nfs/dbraw/zinc/88/23/14/572882314.db2.gz HSFAAJRFVRSISM-VIFPVBQESA-N 0 0 172.272 1.644 10 30 ADEERN C=CCOCC[NH2+]C/C(C)=C/Cl 307971830 572882322 /nfs/dbraw/zinc/88/23/22/572882322.db2.gz YMCRDGBESXKFHI-VQHVLOKHSA-N 0 0 189.686 1.921 10 30 ADEERN CCCCNN=C[C@@H](C)COC 307971769 572882331 /nfs/dbraw/zinc/88/23/31/572882331.db2.gz HSFAAJRFVRSISM-SECBINFHSA-N 0 0 172.272 1.644 10 30 ADEERN C#CCONCC1(SC)CCC1 307971653 572882340 /nfs/dbraw/zinc/88/23/40/572882340.db2.gz HODMMYBNXCVCGA-UHFFFAOYSA-N 0 0 185.292 1.427 10 30 ADEERN C=CCCOC(=O)[C@H](C)OCC 307967820 572882348 /nfs/dbraw/zinc/88/23/48/572882348.db2.gz DMKFQXJWEJHIRC-QMMMGPOBSA-N 0 0 172.224 1.531 10 30 ADEERN C[C@H](O)C[C@H](C#N)C(=O)OC(C)(C)C 75601253 572882393 /nfs/dbraw/zinc/88/23/93/572882393.db2.gz YTJGAGXSROWJPY-JGVFFNPUSA-N 0 0 199.250 1.239 10 30 ADEERN N#CCc1ocnc1C(F)(F)F 75600752 572882446 /nfs/dbraw/zinc/88/24/46/572882446.db2.gz WGXDQCFPKGPQCP-UHFFFAOYSA-N 0 0 176.097 1.759 10 30 ADEERN COCCCON=C[C@@H]1C[C@H]1C 307972490 572882521 /nfs/dbraw/zinc/88/25/21/572882521.db2.gz HZMKNGFOWMVSKQ-BDAKNGLRSA-N 0 0 171.240 1.681 10 30 ADEERN CC(C)CCn1cccc1C=NN 308160621 572882522 /nfs/dbraw/zinc/88/25/22/572882522.db2.gz UWZQPBWNKWSLGG-UHFFFAOYSA-N 0 0 179.267 1.827 10 30 ADEERN C[C@H](CC#N)[NH2+][C@H]1C[C@@H]1C1CC1 307972005 572882526 /nfs/dbraw/zinc/88/25/26/572882526.db2.gz YTVXIJONHIHHIC-QNSHHTMESA-N 0 0 164.252 1.677 10 30 ADEERN CSCCC(=O)OC[C@H](C)C#N 308160492 572882530 /nfs/dbraw/zinc/88/25/30/572882530.db2.gz RDIZPSASTOSMIC-SSDOTTSWSA-N 0 0 187.264 1.442 10 30 ADEERN C=CC[C@]1(C#N)C(=O)Nc2ccccc21 75600492 572882553 /nfs/dbraw/zinc/88/25/53/572882553.db2.gz CRRATBWSFCKSQU-GFCCVEGCSA-N 0 0 198.225 1.976 10 30 ADEERN C[C@H](C#N)c1nc2ccccc2[nH]c1=O 75601145 572882570 /nfs/dbraw/zinc/88/25/70/572882570.db2.gz SBGRWOUMAHFUHZ-SSDOTTSWSA-N 0 0 199.213 1.550 10 30 ADEERN C=C(CO)C(=O)N(C)CCC(C)C 308160685 572882663 /nfs/dbraw/zinc/88/26/63/572882663.db2.gz UYXTXTKZKRAGJV-UHFFFAOYSA-N 0 0 185.267 1.039 10 30 ADEERN C[C@@H](O)C[C@H](C#N)C(=O)OC(C)(C)C 75601255 572882667 /nfs/dbraw/zinc/88/26/67/572882667.db2.gz YTJGAGXSROWJPY-HTQZYQBOSA-N 0 0 199.250 1.239 10 30 ADEERN Cc1ccc(-n2nnc(C#N)c2N)cc1 75601189 572882699 /nfs/dbraw/zinc/88/26/99/572882699.db2.gz WVZODKANOXNQHI-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN CC/C=C(\C)C(=O)N(C)CC#N 307972104 572882781 /nfs/dbraw/zinc/88/27/81/572882781.db2.gz HXVYDINVKKUOAW-VMPITWQZSA-N 0 0 166.224 1.325 10 30 ADEERN N#Cc1cccc(-c2ncno2)c1 165748798 572882793 /nfs/dbraw/zinc/88/27/93/572882793.db2.gz OWRFXLBHKWYPLE-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1ccc2occ(C=O)c(=O)c2c1 75601047 572882795 /nfs/dbraw/zinc/88/27/95/572882795.db2.gz XWVOCXWOMWRHGR-UHFFFAOYSA-N 0 0 199.165 1.477 10 30 ADEERN Cc1ccc(-c2n[nH]nc2C#N)s1 75618403 572886355 /nfs/dbraw/zinc/88/63/55/572886355.db2.gz CSRAKUYVSPJINC-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN C#CC(=O)N(CC=C)CC1CC1 307967830 572882837 /nfs/dbraw/zinc/88/28/37/572882837.db2.gz TXLWVBIUMDVPFG-UHFFFAOYSA-N 0 0 163.220 1.044 10 30 ADEERN C[C@H](CC#N)[NH2+][C@@H]1C[C@@H]1C1CC1 307972006 572882859 /nfs/dbraw/zinc/88/28/59/572882859.db2.gz YTVXIJONHIHHIC-SZEHBUNVSA-N 0 0 164.252 1.677 10 30 ADEERN CS/C(=N/C#N)N1CCC[C@@H](C)C1 73738468 572884637 /nfs/dbraw/zinc/88/46/37/572884637.db2.gz OAGWMWPSNKOARA-ITCPUHJZSA-N 0 0 197.307 1.918 10 30 ADEERN C=C[C@@H]1CCC[C@H]1[C@H](C)O 307095163 572882877 /nfs/dbraw/zinc/88/28/77/572882877.db2.gz OQRLOBDHWYQUMQ-YIZRAAEISA-N 0 0 140.226 1.970 10 30 ADEERN CN(C)c1nc(C#N)nc2ccccc12 75600563 572882885 /nfs/dbraw/zinc/88/28/85/572882885.db2.gz VNXDMVRSDRZQSU-UHFFFAOYSA-N 0 0 198.229 1.567 10 30 ADEERN C=CCNC(=O)NC(C)(C)CF 307967993 572882896 /nfs/dbraw/zinc/88/28/96/572882896.db2.gz UGIASKOTIPPCFY-UHFFFAOYSA-N 0 0 174.219 1.220 10 30 ADEERN CC(=NO)c1ccc2c(c1)CC(=O)N2 308165683 572882933 /nfs/dbraw/zinc/88/29/33/572882933.db2.gz BCINOIUWCXZSRY-UHFFFAOYSA-N 0 0 190.202 1.379 10 30 ADEERN CC(C)OC(=O)C[C@H]1CCC[C@@H]1C=O 75600694 572882980 /nfs/dbraw/zinc/88/29/80/572882980.db2.gz DMZFNRJDEPKWIX-NXEZZACHSA-N 0 0 198.262 1.943 10 30 ADEERN C[C@H](CC#N)OC(=O)CC1CC1 307968510 572885752 /nfs/dbraw/zinc/88/57/52/572885752.db2.gz VAUZGVYSEGMWAF-SSDOTTSWSA-N 0 0 167.208 1.632 10 30 ADEERN CN(C)c1nnc2ccccc2c1C#N 75600565 572883004 /nfs/dbraw/zinc/88/30/04/572883004.db2.gz IYMXFQVKXXPYNP-UHFFFAOYSA-N 0 0 198.229 1.567 10 30 ADEERN CCCCC(N)=[NH+]OCCCF 307972050 572883007 /nfs/dbraw/zinc/88/30/07/572883007.db2.gz HVFXFYCNYVXKSX-UHFFFAOYSA-N 0 0 176.235 1.825 10 30 ADEERN COCCCON=C[C@@H]1C[C@@H]1C 307972492 572883046 /nfs/dbraw/zinc/88/30/46/572883046.db2.gz HZMKNGFOWMVSKQ-IUCAKERBSA-N 0 0 171.240 1.681 10 30 ADEERN N#CCc1ocnc1-c1ccncc1 75600729 572883075 /nfs/dbraw/zinc/88/30/75/572883075.db2.gz QCLLFRFMAQLSDN-UHFFFAOYSA-N 0 0 185.186 1.803 10 30 ADEERN C=C[C@@H](C)[C@@H](O)C(=O)c1ccco1 308165714 572883082 /nfs/dbraw/zinc/88/30/82/572883082.db2.gz QYSMOPOOUCKRAS-VXNVDRBHSA-N 0 0 180.203 1.645 10 30 ADEERN C=C[C@@H](O)[C@@H](C)/C(C)=C\C(=O)OC 308165483 572883092 /nfs/dbraw/zinc/88/30/92/572883092.db2.gz QMIHBACSZRYBJY-XFPDIIEBSA-N 0 0 184.235 1.289 10 30 ADEERN COc1nc(CC#N)nc2ccccc12 75601169 572883115 /nfs/dbraw/zinc/88/31/15/572883115.db2.gz WLUZGSRGCUOLFV-UHFFFAOYSA-N 0 0 199.213 1.704 10 30 ADEERN C[C@@H](C#N)c1nc2ccccc2[nH]c1=O 75601143 572883153 /nfs/dbraw/zinc/88/31/53/572883153.db2.gz SBGRWOUMAHFUHZ-ZETCQYMHSA-N 0 0 199.213 1.550 10 30 ADEERN C/C=C\[C@H](O)CC1=CCCCC1=O 308165061 572883160 /nfs/dbraw/zinc/88/31/60/572883160.db2.gz QHHOHHDTPILCCC-ODTOEKCJSA-N 0 0 180.247 1.993 10 30 ADEERN CCC/C=C/C(=O)N(C)CC#N 307967656 572883171 /nfs/dbraw/zinc/88/31/71/572883171.db2.gz DFINZNQXDCERLY-AATRIKPKSA-N 0 0 166.224 1.325 10 30 ADEERN C[C@@H](O)C[C@@H](C#N)C(=O)OC(C)(C)C 75601252 572883176 /nfs/dbraw/zinc/88/31/76/572883176.db2.gz YTJGAGXSROWJPY-SFYZADRCSA-N 0 0 199.250 1.239 10 30 ADEERN C[C@H](CC#N)OC(=O)/C=C/C1CC1 308160729 572883187 /nfs/dbraw/zinc/88/31/87/572883187.db2.gz VAORRZGXEOBMNU-WTSVBCDHSA-N 0 0 179.219 1.798 10 30 ADEERN C[C@H](O)C[C@@H](C#N)C(=O)OC(C)(C)C 75601251 572883235 /nfs/dbraw/zinc/88/32/35/572883235.db2.gz YTJGAGXSROWJPY-YUMQZZPRSA-N 0 0 199.250 1.239 10 30 ADEERN CCCC#C[C@H](O)[C@H](O)C#CCCC 307049143 572883243 /nfs/dbraw/zinc/88/32/43/572883243.db2.gz GIQWPOCTTPZMDT-TXEJJXNPSA-N 0 0 194.274 1.315 10 30 ADEERN C=CCOCC[NH2+]C/C(C)=C\Cl 307971828 572883293 /nfs/dbraw/zinc/88/32/93/572883293.db2.gz YMCRDGBESXKFHI-CLFYSBASSA-N 0 0 189.686 1.921 10 30 ADEERN CC/C=C(/C)C(=O)N(C)CC#N 307972105 572883303 /nfs/dbraw/zinc/88/33/03/572883303.db2.gz HXVYDINVKKUOAW-YVMONPNESA-N 0 0 166.224 1.325 10 30 ADEERN C[C@H](CC#N)[NH2+][C@H]1C[C@H]1C1CC1 307972004 572883308 /nfs/dbraw/zinc/88/33/08/572883308.db2.gz YTVXIJONHIHHIC-JEZHCXPESA-N 0 0 164.252 1.677 10 30 ADEERN CCc1ccc(N(O)C(C)=O)cc1 27712913 572883312 /nfs/dbraw/zinc/88/33/12/572883312.db2.gz RQTIYOGWDGRMRI-UHFFFAOYSA-N 0 0 179.219 1.991 10 30 ADEERN CC(C)OC(=O)C[C@@H]1CCC[C@@H]1C=O 75600692 572883376 /nfs/dbraw/zinc/88/33/76/572883376.db2.gz DMZFNRJDEPKWIX-VHSXEESVSA-N 0 0 198.262 1.943 10 30 ADEERN CC[C@H](C)ON=C1CCCOC1 307972112 572883382 /nfs/dbraw/zinc/88/33/82/572883382.db2.gz HYIWYIGZTDOVCU-QMMMGPOBSA-N 0 0 171.240 1.968 10 30 ADEERN N#CCc1ocnc1-c1cccnc1 75600725 572883400 /nfs/dbraw/zinc/88/34/00/572883400.db2.gz UPUFOWCMZKOEDH-UHFFFAOYSA-N 0 0 185.186 1.803 10 30 ADEERN CC#CC(=O)NC[C@@H](C)C1CC1 307076019 572883401 /nfs/dbraw/zinc/88/34/01/572883401.db2.gz FNZBIEOIYHZZKU-MRVPVSSYSA-N 0 0 165.236 1.172 10 30 ADEERN N#Cc1ccc([C@H]2C=NNC(=O)C2)cc1 75601152 572883455 /nfs/dbraw/zinc/88/34/55/572883455.db2.gz SZZYFFWDWBBUJZ-SNVBAGLBSA-N 0 0 199.213 1.148 10 30 ADEERN C=CCN(CC)Cc1cocn1 307972501 572883490 /nfs/dbraw/zinc/88/34/90/572883490.db2.gz IADCQTYXHFPDMP-UHFFFAOYSA-N 0 0 166.224 1.683 10 30 ADEERN C=CC[C@@H]1O[C@@H](CCO)C[C@H]1C 307969717 572887419 /nfs/dbraw/zinc/88/74/19/572887419.db2.gz WCZUGROABKJMOT-UTLUCORTSA-N 0 0 170.252 1.739 10 30 ADEERN CC(C)OCC(N)=NOCCCF 308160717 572883676 /nfs/dbraw/zinc/88/36/76/572883676.db2.gz VAGJTQBREKICSP-UHFFFAOYSA-N 0 0 192.234 1.060 10 30 ADEERN CC1=CCC[C@H](O)C(=O)C=CCC1 308165049 572883757 /nfs/dbraw/zinc/88/37/57/572883757.db2.gz QCXNHOQWAUTOKF-NSHDSACASA-N 0 0 180.247 1.993 10 30 ADEERN N#CCc1ocnc1-c1ccccn1 75600727 572883759 /nfs/dbraw/zinc/88/37/59/572883759.db2.gz CLGMIERBKQDBNN-UHFFFAOYSA-N 0 0 185.186 1.803 10 30 ADEERN CN(C)c1nc2ccccc2nc1C#N 75600561 572883808 /nfs/dbraw/zinc/88/38/08/572883808.db2.gz ZBNKZBUTTFDEEA-UHFFFAOYSA-N 0 0 198.229 1.567 10 30 ADEERN CC(=NO)c1ccccc1OCC#N 308165488 572883817 /nfs/dbraw/zinc/88/38/17/572883817.db2.gz HKVIGDXSJDUFME-UHFFFAOYSA-N 0 0 190.202 1.787 10 30 ADEERN C=CCNC(=O)C1(C(C)C)CC1 307968212 572883855 /nfs/dbraw/zinc/88/38/55/572883855.db2.gz UQBKXNZYVZWFHI-UHFFFAOYSA-N 0 0 167.252 1.725 10 30 ADEERN C[C@H](CC#N)OC(=O)/C=C\C1CC1 308160727 572883861 /nfs/dbraw/zinc/88/38/61/572883861.db2.gz VAORRZGXEOBMNU-PULIVWKDSA-N 0 0 179.219 1.798 10 30 ADEERN COCCOCC1(C#N)CCCC1 308165397 572883894 /nfs/dbraw/zinc/88/38/94/572883894.db2.gz ZBYLXLXWTWVGQB-UHFFFAOYSA-N 0 0 183.251 1.733 10 30 ADEERN COCCON=C(C)C1CCC1 307968149 572883895 /nfs/dbraw/zinc/88/38/95/572883895.db2.gz DSDAXNOWXZSHDJ-UHFFFAOYSA-N 0 0 171.240 1.825 10 30 ADEERN C[C@@H](CC#N)OC(=O)/C=C\C1CC1 308160725 572883941 /nfs/dbraw/zinc/88/39/41/572883941.db2.gz VAORRZGXEOBMNU-LGYSABEFSA-N 0 0 179.219 1.798 10 30 ADEERN CCCCC=NN1CCOCC1 307969148 572883948 /nfs/dbraw/zinc/88/39/48/572883948.db2.gz FQGAVNCLELUWQV-UHFFFAOYSA-N 0 0 170.256 1.495 10 30 ADEERN C=C(C)[C@H]1CC(=O)[C@H](C)C[C@H]1O 307013039 572883956 /nfs/dbraw/zinc/88/39/56/572883956.db2.gz QPZGCXCVKIBPSV-NQMVMOMDSA-N 0 0 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170.256 1.541 10 30 ADEERN C=C(Cl)COC(=O)[C@H](C)COC 307968130 572885234 /nfs/dbraw/zinc/88/52/34/572885234.db2.gz DRICQRXSRQTNNS-ZCFIWIBFSA-N 0 0 192.642 1.565 10 30 ADEERN CC(=O)[C@@](C)(C#N)CCCCO 307968252 572885284 /nfs/dbraw/zinc/88/52/84/572885284.db2.gz UVKOXIDIWIDQNF-SECBINFHSA-N 0 0 169.224 1.268 10 30 ADEERN CCCCC=NNS(=O)(=O)CC 307968630 572885323 /nfs/dbraw/zinc/88/53/23/572885323.db2.gz FGTYBLXLBFKDLL-UHFFFAOYSA-N 0 0 192.284 1.102 10 30 ADEERN C=CCOCC(=O)OCCSC 308166426 572885325 /nfs/dbraw/zinc/88/53/25/572885325.db2.gz UWOMONPWCIOIIY-UHFFFAOYSA-N 0 0 190.264 1.095 10 30 ADEERN C=C(C)CC(=O)N(C)[C@@H](C)COC 308166849 572885330 /nfs/dbraw/zinc/88/53/30/572885330.db2.gz AFJNXENIMRECTE-VIFPVBQESA-N 0 0 185.267 1.446 10 30 ADEERN CC(C)=CCNC(=O)CCC=O 307969002 572885356 /nfs/dbraw/zinc/88/53/56/572885356.db2.gz VOQKCFGEPYJLPJ-UHFFFAOYSA-N 0 0 169.224 1.048 10 30 ADEERN C=C(COC)C1(O)CC(C)C1 307020799 572885416 /nfs/dbraw/zinc/88/54/16/572885416.db2.gz ZXXRETKNHIHXSC-UHFFFAOYSA-N 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/nfs/dbraw/zinc/88/57/01/572885701.db2.gz XYXKWPLBALBNFY-MRVPVSSYSA-N 0 0 184.235 1.531 10 30 ADEERN Cc1ccc(-c2n[nH]nc2C#N)c(C)c1 75619174 572885776 /nfs/dbraw/zinc/88/57/76/572885776.db2.gz ZWPHRQYCMWDKTO-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN Cc1csc(-c2n[nH]nc2C#N)c1 75618409 572885785 /nfs/dbraw/zinc/88/57/85/572885785.db2.gz ZQIPBOICBPCMAF-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN CCC[C@@H](C)CC(=O)OCC#N 307968108 572885806 /nfs/dbraw/zinc/88/58/06/572885806.db2.gz DQDALWDCZPYWTB-MRVPVSSYSA-N 0 0 169.224 1.879 10 30 ADEERN CCOC(=O)N[C@H](C)CC#N 50391454 572885808 /nfs/dbraw/zinc/88/58/08/572885808.db2.gz KAAKLKNSAWYRBR-ZCFIWIBFSA-N 0 0 156.185 1.035 10 30 ADEERN Cc1nc([C@H](O)CCC=O)cs1 307968517 572885810 /nfs/dbraw/zinc/88/58/10/572885810.db2.gz VBOXYCGCCAIHCD-MRVPVSSYSA-N 0 0 185.248 1.464 10 30 ADEERN Cc1ncsc1-c1n[nH]nc1C#N 75618518 572885814 /nfs/dbraw/zinc/88/58/14/572885814.db2.gz CGGZJZBBEINCBG-UHFFFAOYSA-N 0 0 191.219 1.108 10 30 ADEERN C#CCON[C@@H](CCC)C1CC1 307969142 572885822 /nfs/dbraw/zinc/88/58/22/572885822.db2.gz FPVSLVWNEVKTSO-JTQLQIEISA-N 0 0 167.252 1.720 10 30 ADEERN Cc1ccc(C)c(-c2n[nH]nc2C#N)c1 75619161 572885844 /nfs/dbraw/zinc/88/58/44/572885844.db2.gz CFKBOFJLBHTDOV-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN CCC(COC)=NN[C@H](C)CC#N 308167861 572885862 /nfs/dbraw/zinc/88/58/62/572885862.db2.gz BNAIAMIRTFTQGB-MRVPVSSYSA-N 0 0 183.255 1.291 10 30 ADEERN CC#CCOC(=O)/C=C/C1CC1 307968687 572885929 /nfs/dbraw/zinc/88/59/29/572885929.db2.gz VGFQYSOYTOGOJQ-VOTSOKGWSA-N 0 0 164.204 1.519 10 30 ADEERN C=C(Cl)COC(=O)[C@@H](C)COC 307968129 572885932 /nfs/dbraw/zinc/88/59/32/572885932.db2.gz DRICQRXSRQTNNS-LURJTMIESA-N 0 0 192.642 1.565 10 30 ADEERN Cc1occc1-c1n[nH]nc1C#N 75618392 572885941 /nfs/dbraw/zinc/88/59/41/572885941.db2.gz CRULCYCXKCHINA-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN Cc1oncc1C(=O)N[C@H](C)CC#N 50391358 572885954 /nfs/dbraw/zinc/88/59/54/572885954.db2.gz XBCUYDAMQRXPLW-ZCFIWIBFSA-N 0 0 193.206 1.015 10 30 ADEERN 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ZRZUQSQRDVZCOD-UHFFFAOYSA-N 0 0 198.229 1.413 10 30 ADEERN CCC[C@H]1C[C@H]1C(=O)N[C@H](C)C#N 308172889 572899263 /nfs/dbraw/zinc/89/92/63/572899263.db2.gz BZLCILJBZPUGCH-HRDYMLBCSA-N 0 0 180.251 1.451 10 30 ADEERN CCC[C@H]1C[C@@H]1C(=O)N[C@@H](C)C#N 308172886 572899315 /nfs/dbraw/zinc/89/93/15/572899315.db2.gz BZLCILJBZPUGCH-CIUDSAMLSA-N 0 0 180.251 1.451 10 30 ADEERN C=C[C@H](C)[C@H](O)/C=C\C(=O)OCC 308172754 572899330 /nfs/dbraw/zinc/89/93/30/572899330.db2.gz WXUWNGNDHGMGCM-XFPDIIEBSA-N 0 0 184.235 1.289 10 30 ADEERN C#CCCNC(=O)C[C@H](C)CCC 308172910 572899412 /nfs/dbraw/zinc/89/94/12/572899412.db2.gz CAHQKLIZHDYWRH-SNVBAGLBSA-N 0 0 181.279 1.952 10 30 ADEERN C=C[C@H]1CC(=O)[C@@H](OC)C1 196700935 572899478 /nfs/dbraw/zinc/89/94/78/572899478.db2.gz YKLDEGIWRABEGN-XPUUQOCRSA-N 0 0 140.182 1.167 10 30 ADEERN CON=C(C)[C@@H](O)c1ccccc1 308172779 572899487 /nfs/dbraw/zinc/89/94/87/572899487.db2.gz XFCZXXPRDPDALH-SNVBAGLBSA-N 0 0 179.219 1.742 10 30 ADEERN CCCOC(=O)N[C@](C)(C#N)CC 308173024 572899508 /nfs/dbraw/zinc/89/95/08/572899508.db2.gz DIMSFUWCUFDUGF-VIFPVBQESA-N 0 0 184.239 1.815 10 30 ADEERN C=CCO[C@@H](F)C(=O)OCC 86241845 572899552 /nfs/dbraw/zinc/89/95/52/572899552.db2.gz HQQPARYBSGTTND-ZCFIWIBFSA-N 0 0 162.160 1.048 10 30 ADEERN C#CCC[C@](O)(CC)[C@H]1CCOC1 308172955 572899629 /nfs/dbraw/zinc/89/96/29/572899629.db2.gz DDVWNNYFRUQTNV-WDEREUQCSA-N 0 0 182.263 1.577 10 30 ADEERN C#CCC[C@@](O)(CC)[C@H]1CCOC1 308172954 572899681 /nfs/dbraw/zinc/89/96/81/572899681.db2.gz DDVWNNYFRUQTNV-QWRGUYRKSA-N 0 0 182.263 1.577 10 30 ADEERN C=CCCO[C@H](F)C(=O)OCC 86241858 572899696 /nfs/dbraw/zinc/89/96/96/572899696.db2.gz RXELXZHLBVCFPB-ZETCQYMHSA-N 0 0 176.187 1.438 10 30 ADEERN C[C@H](O)c1ncccc1C#N 75852897 572899802 /nfs/dbraw/zinc/89/98/02/572899802.db2.gz VYOJJHRWRKAZJQ-LURJTMIESA-N 0 0 148.165 1.007 10 30 ADEERN C=CCO[C@H](F)C(=O)OCC 86241846 572900123 /nfs/dbraw/zinc/90/01/23/572900123.db2.gz HQQPARYBSGTTND-LURJTMIESA-N 0 0 162.160 1.048 10 30 ADEERN CCC[C@@H]1C[C@@H]1C(=O)N[C@H](C)C#N 308172888 572900062 /nfs/dbraw/zinc/90/00/62/572900062.db2.gz BZLCILJBZPUGCH-HLTSFMKQSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@@](C#N)(CCCO)NCC1CC1 308176695 572900146 /nfs/dbraw/zinc/90/01/46/572900146.db2.gz FOZXYUIKRMVTLD-JTQLQIEISA-N 0 0 182.267 1.041 10 30 ADEERN C[C@](C#N)(CCCO)NCC1CC1 308176696 572900227 /nfs/dbraw/zinc/90/02/27/572900227.db2.gz FOZXYUIKRMVTLD-SNVBAGLBSA-N 0 0 182.267 1.041 10 30 ADEERN CCCc1nccn1CC[C@@H]1CO1 308176713 572900267 /nfs/dbraw/zinc/90/02/67/572900267.db2.gz BDDJHQBXBXFVGU-SECBINFHSA-N 0 0 180.251 1.625 10 30 ADEERN Cc1ccoc1C(=O)N(C)CC=NO 714585847 572900283 /nfs/dbraw/zinc/90/02/83/572900283.db2.gz HUSNQZWQCISNQB-UHFFFAOYSA-N 0 0 196.206 1.120 10 30 ADEERN CCCc1nccn1CC[C@H]1CO1 308176718 572901065 /nfs/dbraw/zinc/90/10/65/572901065.db2.gz BDDJHQBXBXFVGU-VIFPVBQESA-N 0 0 180.251 1.625 10 30 ADEERN CCCOC(=O)N[C@@](C)(C#N)CC 308173023 572900404 /nfs/dbraw/zinc/90/04/04/572900404.db2.gz DIMSFUWCUFDUGF-SECBINFHSA-N 0 0 184.239 1.815 10 30 ADEERN C=CCN(CC)C(=O)NCC#CC 308172806 572900411 /nfs/dbraw/zinc/90/04/11/572900411.db2.gz BXSYQCJGRVAVIN-UHFFFAOYSA-N 0 0 180.251 1.227 10 30 ADEERN C#CCCCNC(=O)C[C@@H]1C[C@H]1C 308174022 572901381 /nfs/dbraw/zinc/90/13/81/572901381.db2.gz DRKYTZDDLCRZGM-ZJUUUORDSA-N 0 0 179.263 1.562 10 30 ADEERN C#CCCNC(=O)C[C@@H](C)CCC 308172909 572900445 /nfs/dbraw/zinc/90/04/45/572900445.db2.gz CAHQKLIZHDYWRH-JTQLQIEISA-N 0 0 181.279 1.952 10 30 ADEERN CSCCC(=O)OC(C)(C)C#N 308176950 572900448 /nfs/dbraw/zinc/90/04/48/572900448.db2.gz ZPOCHJJSPQFJQM-UHFFFAOYSA-N 0 0 187.264 1.585 10 30 ADEERN C#CC(C)(C)[C@@H](C=O)CCC(=O)OC 165756907 572900706 /nfs/dbraw/zinc/90/07/06/572900706.db2.gz KATDOEQHNDOGTH-SECBINFHSA-N 0 0 196.246 1.414 10 30 ADEERN Cc1ccc(C#N)cc1C(N)=S 75852027 572900729 /nfs/dbraw/zinc/90/07/29/572900729.db2.gz PGUVIQBUXGXSFT-UHFFFAOYSA-N 0 0 176.244 1.501 10 30 ADEERN CS(C)(=O)=Nc1cccc(C#N)c1 521400850 572900742 /nfs/dbraw/zinc/90/07/42/572900742.db2.gz DVKBXBICYUMWLD-UHFFFAOYSA-N 0 0 194.259 1.917 10 30 ADEERN C#CCC[C@@](O)(CC)[C@@H]1CCOC1 308172953 572900788 /nfs/dbraw/zinc/90/07/88/572900788.db2.gz DDVWNNYFRUQTNV-MNOVXSKESA-N 0 0 182.263 1.577 10 30 ADEERN Cc1ccc(C#N)cc1[C@@H](C)O 75853341 572900887 /nfs/dbraw/zinc/90/08/87/572900887.db2.gz JOOABYFILRXVNU-MRVPVSSYSA-N 0 0 161.204 1.920 10 30 ADEERN C=C(C)CC(=O)N(C)CCSC 308176965 572901014 /nfs/dbraw/zinc/90/10/14/572901014.db2.gz ZQYVDWXDYITVIZ-UHFFFAOYSA-N 0 0 187.308 1.774 10 30 ADEERN N#Cc1cncc(CCCC=O)c1 308176697 572901152 /nfs/dbraw/zinc/90/11/52/572901152.db2.gz BCYHGPKDCZNFRH-UHFFFAOYSA-N 0 0 174.203 1.475 10 30 ADEERN CCC[C@@H]1C[C@@H]1C(=O)N[C@@H](C)C#N 308172893 572901196 /nfs/dbraw/zinc/90/11/96/572901196.db2.gz BZLCILJBZPUGCH-YIZRAAEISA-N 0 0 180.251 1.451 10 30 ADEERN C[C@@H](O)c1ncccc1C#N 75852898 572901223 /nfs/dbraw/zinc/90/12/23/572901223.db2.gz VYOJJHRWRKAZJQ-ZCFIWIBFSA-N 0 0 148.165 1.007 10 30 ADEERN Cc1ccc(C#N)cc1[C@H](C)O 75853342 572901305 /nfs/dbraw/zinc/90/13/05/572901305.db2.gz JOOABYFILRXVNU-QMMMGPOBSA-N 0 0 161.204 1.920 10 30 ADEERN CCC=CC(=O)Cc1nccn1C 308173423 572901392 /nfs/dbraw/zinc/90/13/92/572901392.db2.gz XYVIKKDIBHPAAU-PLNGDYQASA-N 0 0 178.235 1.498 10 30 ADEERN CCC(COC)=NNC[C@H]1C[C@@H]1C 308181395 572901412 /nfs/dbraw/zinc/90/14/12/572901412.db2.gz HKAUYFMVJVTVPW-DTWKUNHWSA-N 0 0 184.283 1.644 10 30 ADEERN COC(C)(C)C[C@H]1CC[C@@H](C=O)O1 308177896 572901432 /nfs/dbraw/zinc/90/14/32/572901432.db2.gz BNSLEBIDAYOODO-BDAKNGLRSA-N 0 0 186.251 1.548 10 30 ADEERN C=CCNN=Cc1ccc(F)nc1 308173657 572901442 /nfs/dbraw/zinc/90/14/42/572901442.db2.gz CKNKSSQUHSHLIW-UHFFFAOYSA-N 0 0 179.198 1.330 10 30 ADEERN CNC(=O)c1cc(C#N)ccc1C 75852738 572901448 /nfs/dbraw/zinc/90/14/48/572901448.db2.gz HWUSRVBVVWGOLK-UHFFFAOYSA-N 0 0 174.203 1.226 10 30 ADEERN C=CCn1ncc(C)c1C[NH2+]CC 308177802 572901505 /nfs/dbraw/zinc/90/15/05/572901505.db2.gz BMFQHVPBCHPMLJ-UHFFFAOYSA-N 0 0 179.267 1.487 10 30 ADEERN CCC(COC)=NNC[C@@H]1C[C@@H]1C 308181396 572901541 /nfs/dbraw/zinc/90/15/41/572901541.db2.gz HKAUYFMVJVTVPW-IUCAKERBSA-N 0 0 184.283 1.644 10 30 ADEERN CSC1([C@@H](C#N)NC2CC2)CCC1 308173938 572901556 /nfs/dbraw/zinc/90/15/56/572901556.db2.gz DPQGAPKXNDHSFC-SECBINFHSA-N 0 0 196.319 1.916 10 30 ADEERN CCCC(=O)N[C@](C)(C#N)C1CC1 308173678 572901594 /nfs/dbraw/zinc/90/15/94/572901594.db2.gz CLMONYDKXZVCKI-SNVBAGLBSA-N 0 0 180.251 1.595 10 30 ADEERN C#CCCOC(=O)C1(F)CCC1 308173354 572901617 /nfs/dbraw/zinc/90/16/17/572901617.db2.gz XVRVOZXDBPFVSX-UHFFFAOYSA-N 0 0 170.183 1.445 10 30 ADEERN CCC(COC)N=NC[C@@H]1C[C@H]1C 308181394 572901623 /nfs/dbraw/zinc/90/16/23/572901623.db2.gz HKAUYFMVJVTVPW-BDAKNGLRSA-N 0 0 184.283 1.644 10 30 ADEERN CCC(CC)NN=C1CCN(C)C1 308173679 572901717 /nfs/dbraw/zinc/90/17/17/572901717.db2.gz CLMVCYSOYVRXNW-UHFFFAOYSA-N 0 0 183.299 1.456 10 30 ADEERN COC(C)(C)C[C@@H]1CC[C@H](C=O)O1 308177901 572901812 /nfs/dbraw/zinc/90/18/12/572901812.db2.gz BNSLEBIDAYOODO-DTWKUNHWSA-N 0 0 186.251 1.548 10 30 ADEERN CC(C)=C/C(C)=C1/C(=O)C=C[C@H]1O 308173387 572901911 /nfs/dbraw/zinc/90/19/11/572901911.db2.gz XRRIJORWADXOPZ-FJUNDMEASA-N 0 0 178.231 1.769 10 30 ADEERN C#C[C@@H](CCC)NC(=S)NCCC 308174025 572901922 /nfs/dbraw/zinc/90/19/22/572901922.db2.gz CNFKZALUONGBJQ-VIFPVBQESA-N 0 0 198.335 1.662 10 30 ADEERN C=C([C@H](NN)[C@H](C)CC)C(F)(F)F 308177493 572901929 /nfs/dbraw/zinc/90/19/29/572901929.db2.gz BBKMKNWXFGFJIF-IYSWYEEDSA-N 0 0 196.216 1.983 10 30 ADEERN CCCC(=O)N[C@@](C)(C#N)C1CC1 308173677 572901969 /nfs/dbraw/zinc/90/19/69/572901969.db2.gz CLMONYDKXZVCKI-JTQLQIEISA-N 0 0 180.251 1.595 10 30 ADEERN CC(C)=C/C(C)=C1/C(=O)C=C[C@@H]1O 308173388 572902217 /nfs/dbraw/zinc/90/22/17/572902217.db2.gz XRRIJORWADXOPZ-OHMLCJAVSA-N 0 0 178.231 1.769 10 30 ADEERN C=CCN(CC)C(=O)[C@@H]1CCCS1 308173323 572902310 /nfs/dbraw/zinc/90/23/10/572902310.db2.gz CGFQNCSOOBSYKI-VIFPVBQESA-N 0 0 199.319 1.917 10 30 ADEERN COC(C)(C)C[C@H]1CC[C@H](C=O)O1 308177909 572902488 /nfs/dbraw/zinc/90/24/88/572902488.db2.gz BNSLEBIDAYOODO-RKDXNWHRSA-N 0 0 186.251 1.548 10 30 ADEERN CSC1([C@H](C#N)NC2CC2)CCC1 308173941 572902495 /nfs/dbraw/zinc/90/24/95/572902495.db2.gz DPQGAPKXNDHSFC-VIFPVBQESA-N 0 0 196.319 1.916 10 30 ADEERN C#CCCCNC(=O)C[C@H]1C[C@H]1C 308174013 572902523 /nfs/dbraw/zinc/90/25/23/572902523.db2.gz DRKYTZDDLCRZGM-NXEZZACHSA-N 0 0 179.263 1.562 10 30 ADEERN CC[C@@H]([NH2+]CCC#N)[C@@H]1CCOC1 308178064 572902784 /nfs/dbraw/zinc/90/27/84/572902784.db2.gz GDZHKEZMFYFCKJ-NXEZZACHSA-N 0 0 182.267 1.305 10 30 ADEERN C=CCN(CC)C(=O)[C@H]1CCCS1 308173322 572902678 /nfs/dbraw/zinc/90/26/78/572902678.db2.gz CGFQNCSOOBSYKI-SECBINFHSA-N 0 0 199.319 1.917 10 30 ADEERN CCC(COC)=NNC[C@H]1C[C@H]1C 308181397 572902704 /nfs/dbraw/zinc/90/27/04/572902704.db2.gz HKAUYFMVJVTVPW-RKDXNWHRSA-N 0 0 184.283 1.644 10 30 ADEERN CS[C@@H](C)C(=O)OC[C@H](C)C#N 308177562 572902756 /nfs/dbraw/zinc/90/27/56/572902756.db2.gz ZXRMZWFOWXKCSX-RQJHMYQMSA-N 0 0 187.264 1.441 10 30 ADEERN CS[C@H](C)C(=O)OC[C@@H](C)C#N 308177560 572902760 /nfs/dbraw/zinc/90/27/60/572902760.db2.gz ZXRMZWFOWXKCSX-NKWVEPMBSA-N 0 0 187.264 1.441 10 30 ADEERN CC(C)C(=O)c1c(C#N)cnn1C 75854711 572902803 /nfs/dbraw/zinc/90/28/03/572902803.db2.gz JJXBROXOLYOFKK-UHFFFAOYSA-N 0 0 177.207 1.130 10 30 ADEERN CCC(=NN)c1ccc(OC)cc1 308173554 572902816 /nfs/dbraw/zinc/90/28/16/572902816.db2.gz DNEWMMKYBQHJJO-UHFFFAOYSA-N 0 0 178.235 1.768 10 30 ADEERN Cc1nc(/C=N/O)cs1 57324205 572902869 /nfs/dbraw/zinc/90/28/69/572902869.db2.gz BHCNPPAIIWRLAH-QHHAFSJGSA-N 0 0 142.183 1.260 10 30 ADEERN CS[C@@H](C)C(=O)OC[C@@H](C)C#N 308177559 572902897 /nfs/dbraw/zinc/90/28/97/572902897.db2.gz ZXRMZWFOWXKCSX-BQBZGAKWSA-N 0 0 187.264 1.441 10 30 ADEERN CS[C@H](C)C(=O)OC[C@H](C)C#N 308177561 572903021 /nfs/dbraw/zinc/90/30/21/572903021.db2.gz ZXRMZWFOWXKCSX-RNFRBKRXSA-N 0 0 187.264 1.441 10 30 ADEERN CCCOc1cnn(C[C@H]2CO2)c1 308177653 572903038 /nfs/dbraw/zinc/90/30/38/572903038.db2.gz GADSPIVLIPXBNL-VIFPVBQESA-N 0 0 182.223 1.071 10 30 ADEERN Fc1ccc(C=NNC2CC2)cc1 308173325 572903048 /nfs/dbraw/zinc/90/30/48/572903048.db2.gz CGHIMANKPRTPLC-UHFFFAOYSA-N 0 0 178.210 1.912 10 30 ADEERN C=C([C@@H](NN)[C@H](C)CC)C(F)(F)F 308177494 572903069 /nfs/dbraw/zinc/90/30/69/572903069.db2.gz BBKMKNWXFGFJIF-VDTYLAMSSA-N 0 0 196.216 1.983 10 30 ADEERN CN(C)c1ccc(/C=N/O)s1 57324152 572903117 /nfs/dbraw/zinc/90/31/17/572903117.db2.gz VKQUPKWEHWYYLH-VMPITWQZSA-N 0 0 170.237 1.622 10 30 ADEERN C=C([C@H](NN)[C@@H](C)CC)C(F)(F)F 308177491 572903184 /nfs/dbraw/zinc/90/31/84/572903184.db2.gz BBKMKNWXFGFJIF-CAHLUQPWSA-N 0 0 196.216 1.983 10 30 ADEERN COC(C)(C)C[C@@H]1CC[C@@H](C=O)O1 308177904 572903215 /nfs/dbraw/zinc/90/32/15/572903215.db2.gz BNSLEBIDAYOODO-IUCAKERBSA-N 0 0 186.251 1.548 10 30 ADEERN C=C([C@@H](NN)[C@@H](C)CC)C(F)(F)F 308177492 572903221 /nfs/dbraw/zinc/90/32/21/572903221.db2.gz BBKMKNWXFGFJIF-FSPLSTOPSA-N 0 0 196.216 1.983 10 30 ADEERN C[C@@H](C#N)OC1CCC1 50520515 572903268 /nfs/dbraw/zinc/90/32/68/572903268.db2.gz FUGFWFDZGCYVMD-LURJTMIESA-N 0 0 125.171 1.468 10 30 ADEERN CCN(CC(=O)C(C)C)C[C@@H](C)C#N 86276595 572903316 /nfs/dbraw/zinc/90/33/16/572903316.db2.gz KSMOBVWLVFOCQC-JTQLQIEISA-N 0 0 196.294 1.693 10 30 ADEERN C#CCN(CC=C)C1=CC(=O)CC1 308177593 572903320 /nfs/dbraw/zinc/90/33/20/572903320.db2.gz BKFQCWWHJKCMMP-UHFFFAOYSA-N 0 0 175.231 1.354 10 30 ADEERN N#CC1(CCCCO)CCOCC1 308179681 572903533 /nfs/dbraw/zinc/90/35/33/572903533.db2.gz GPSYGZFTDKBSSY-UHFFFAOYSA-N 0 0 183.251 1.469 10 30 ADEERN C=CCC(=O)N(CC)CC(C)(C)O 86273911 572903558 /nfs/dbraw/zinc/90/35/58/572903558.db2.gz NXRJXPDDLFLKHE-UHFFFAOYSA-N 0 0 185.267 1.182 10 30 ADEERN CC(C)C(=O)CN(CCC#N)C1CC1 86276533 572903568 /nfs/dbraw/zinc/90/35/68/572903568.db2.gz MDJOGRFCPGAFJM-UHFFFAOYSA-N 0 0 194.278 1.590 10 30 ADEERN C#C[C@@H](CCCCCO)OC 307918046 572904453 /nfs/dbraw/zinc/90/44/53/572904453.db2.gz DEVSEKUAAKCLMW-VIFPVBQESA-N 0 0 156.225 1.187 10 30 ADEERN CC(C)C(=O)CN(C)C[C@@H](C)C#N 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C#CCNC(=O)C(C(C)C)C(C)C 308179191 572905387 /nfs/dbraw/zinc/90/53/87/572905387.db2.gz GKLQCXPADSDJIN-UHFFFAOYSA-N 0 0 181.279 1.664 10 30 ADEERN COc1ccc2nc(C#N)n(C)c2c1 75847138 572905408 /nfs/dbraw/zinc/90/54/08/572905408.db2.gz NJWNIVZFXWYWOM-UHFFFAOYSA-N 0 0 187.202 1.454 10 30 ADEERN N#CCOC(=O)CC[C@H]1CCCO1 308178166 572905445 /nfs/dbraw/zinc/90/54/45/572905445.db2.gz DSFHCEWCBKIEOE-MRVPVSSYSA-N 0 0 183.207 1.012 10 30 ADEERN N#Cc1ccc2nc(CO)sc2c1 75844623 572905471 /nfs/dbraw/zinc/90/54/71/572905471.db2.gz ZQDNSLPDBXWMCM-UHFFFAOYSA-N 0 0 190.227 1.660 10 30 ADEERN CCON(C)C(=O)[C@@](C)(C#N)CC 308178570 572905479 /nfs/dbraw/zinc/90/54/79/572905479.db2.gz DWTUVOINSZYDFU-SECBINFHSA-N 0 0 184.239 1.336 10 30 ADEERN N#CCCCOC1CCC1 50520440 572905528 /nfs/dbraw/zinc/90/55/28/572905528.db2.gz YSOYXGSAOVKMDF-UHFFFAOYSA-N 0 0 139.198 1.859 10 30 ADEERN CC(C)[C@@H](C)[C@H](C#N)OCCCO 308179576 572905535 /nfs/dbraw/zinc/90/55/35/572905535.db2.gz XJCDURXXZPLXGU-ZJUUUORDSA-N 0 0 185.267 1.570 10 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179.223 1.756 10 30 ADEERN CC(C)C(=O)CN(C)CCC#N 86276489 572905734 /nfs/dbraw/zinc/90/57/34/572905734.db2.gz OYEXQCNNQMRYGH-UHFFFAOYSA-N 0 0 168.240 1.057 10 30 ADEERN CC(C)[C@H](C)[C@H](C#N)OCCCO 308179574 572905797 /nfs/dbraw/zinc/90/57/97/572905797.db2.gz XJCDURXXZPLXGU-UWVGGRQHSA-N 0 0 185.267 1.570 10 30 ADEERN C=C(C)CN(C)C(=O)/C=C\CC 307992846 572905811 /nfs/dbraw/zinc/90/58/11/572905811.db2.gz UTHKBRXUJJHSQQ-SREVYHEPSA-N 0 0 167.252 1.987 10 30 ADEERN N#Cc1cc2ccccc2nc1C(N)=O 75847371 572905825 /nfs/dbraw/zinc/90/58/25/572905825.db2.gz VEBJHQHIHFUJRD-UHFFFAOYSA-N 0 0 197.197 1.205 10 30 ADEERN CCOC(C)(C)C(=O)C1=COCC1 308179392 572905828 /nfs/dbraw/zinc/90/58/28/572905828.db2.gz BYMDEHCKUMWLAZ-UHFFFAOYSA-N 0 0 184.235 1.675 10 30 ADEERN N#Cc1ccccc1-n1ccnc1CO 75844677 572905899 /nfs/dbraw/zinc/90/58/99/572905899.db2.gz YHDXNBSBYLNDDR-UHFFFAOYSA-N 0 0 199.213 1.236 10 30 ADEERN COC[C@@H](C)CC(=O)C1=COCC1 308180785 572906002 /nfs/dbraw/zinc/90/60/02/572906002.db2.gz 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C#CCCCC(=O)O[C@H]1CCSC1 308180737 572906451 /nfs/dbraw/zinc/90/64/51/572906451.db2.gz GDOQKVDWQCGXLA-VIFPVBQESA-N 0 0 198.287 1.839 10 30 ADEERN N#Cc1ccccc1-n1ccnc1C=O 75844230 572906455 /nfs/dbraw/zinc/90/64/55/572906455.db2.gz JWIKWRSKSSZYQL-UHFFFAOYSA-N 0 0 197.197 1.556 10 30 ADEERN N#Cc1ccc(-n2ccnc2CO)cc1 75844644 572906467 /nfs/dbraw/zinc/90/64/67/572906467.db2.gz PSNRLYFERMTLPN-UHFFFAOYSA-N 0 0 199.213 1.236 10 30 ADEERN Cn1c(C#N)nc2cc(C#N)ccc21 75847139 572906604 /nfs/dbraw/zinc/90/66/04/572906604.db2.gz SZBWBJIMMWSUFW-UHFFFAOYSA-N 0 0 182.186 1.317 10 30 ADEERN C=CCCOC(=O)[C@H](C)SC 307936831 572906605 /nfs/dbraw/zinc/90/66/05/572906605.db2.gz YSHIHMDCDOOTQJ-ZETCQYMHSA-N 0 0 174.265 1.857 10 30 ADEERN N#CCN[C@H](CF)c1ccccc1 308183197 572906656 /nfs/dbraw/zinc/90/66/56/572906656.db2.gz HQHREZINTMNIDZ-SNVBAGLBSA-N 0 0 178.210 1.810 10 30 ADEERN C=CCN(CC)C(=O)[C@@H](C)SC 307939511 572906660 /nfs/dbraw/zinc/90/66/60/572906660.db2.gz AWTHPTKLRJBLIO-MRVPVSSYSA-N 0 0 187.308 1.772 10 30 ADEERN N#CCCNC/C=C\c1ccco1 308180638 572906681 /nfs/dbraw/zinc/90/66/81/572906681.db2.gz FYCXXMKUWXUZJF-RJRFIUFISA-N 0 0 176.219 1.796 10 30 ADEERN N#CC1(COCc2ncc[nH]2)CC1 308183212 572906694 /nfs/dbraw/zinc/90/66/94/572906694.db2.gz HRLHTRXCRHCBLU-UHFFFAOYSA-N 0 0 177.207 1.230 10 30 ADEERN N#Cc1cccc(-n2ccnc2C=O)c1 75844234 572906836 /nfs/dbraw/zinc/90/68/36/572906836.db2.gz PREQHRFRWLFRIB-UHFFFAOYSA-N 0 0 197.197 1.556 10 30 ADEERN C#C[C@H](O)[C@@H](CCCC)OCOC 308180609 572906876 /nfs/dbraw/zinc/90/68/76/572906876.db2.gz CFNCTWATVBZLDV-VHSXEESVSA-N 0 0 186.251 1.160 10 30 ADEERN C=C[C@@H](C)[C@H](O)CCCC(=O)OC 308181012 572906880 /nfs/dbraw/zinc/90/68/80/572906880.db2.gz CJRKWOYOIKHHDN-RKDXNWHRSA-N 0 0 186.251 1.513 10 30 ADEERN C=CCCOCC(=O)C(C)C 86277207 572906931 /nfs/dbraw/zinc/90/69/31/572906931.db2.gz KGICSAWCXSMTPC-UHFFFAOYSA-N 0 0 156.225 1.804 10 30 ADEERN Cn1c2ccccc2n2c(C#N)nnc12 75847222 572906961 /nfs/dbraw/zinc/90/69/61/572906961.db2.gz UJDFKJXMKBKJSB-UHFFFAOYSA-N 0 0 197.201 1.093 10 30 ADEERN Cc1ccc(-c2nnc(C#N)n2C)cc1 75847193 572906987 /nfs/dbraw/zinc/90/69/87/572906987.db2.gz ZJOIFLFCZOZJCN-UHFFFAOYSA-N 0 0 198.229 1.662 10 30 ADEERN N#Cc1cc(CO)c(F)c(F)c1F 75844801 572907033 /nfs/dbraw/zinc/90/70/33/572907033.db2.gz NFJFYQBAALNRGJ-UHFFFAOYSA-N 0 0 187.120 1.468 10 30 ADEERN C#CCCCC(=O)O[C@@H]1CCSC1 308180736 572907081 /nfs/dbraw/zinc/90/70/81/572907081.db2.gz GDOQKVDWQCGXLA-SECBINFHSA-N 0 0 198.287 1.839 10 30 ADEERN CC[C@H](O)C[C@@]1(C=O)CCCOC1 317381030 572907068 /nfs/dbraw/zinc/90/70/68/572907068.db2.gz WZTRRAKZBSUAEQ-VHSXEESVSA-N 0 0 186.251 1.143 10 30 ADEERN C=CCSc1ncccc1C(N)=O 308183750 572907085 /nfs/dbraw/zinc/90/70/85/572907085.db2.gz HWUBDJQAGGLGON-UHFFFAOYSA-N 0 0 194.259 1.459 10 30 ADEERN C=C[C@@H](C)[C@@H](O)CCCC(=O)OC 308181009 572907089 /nfs/dbraw/zinc/90/70/89/572907089.db2.gz CJRKWOYOIKHHDN-BDAKNGLRSA-N 0 0 186.251 1.513 10 30 ADEERN C#CCC(C)(C)C(=O)N(C)OCC 308183824 572907101 /nfs/dbraw/zinc/90/71/01/572907101.db2.gz IBEBNQOWYNYCMK-UHFFFAOYSA-N 0 0 183.251 1.446 10 30 ADEERN C=CCCCNc1nn(C)cc1N 308183527 572907236 /nfs/dbraw/zinc/90/72/36/572907236.db2.gz IJUWKYGDGBTCGT-UHFFFAOYSA-N 0 0 180.255 1.380 10 30 ADEERN N#CCCNC/C=C/c1ccco1 308180635 572907244 /nfs/dbraw/zinc/90/72/44/572907244.db2.gz FYCXXMKUWXUZJF-DAFODLJHSA-N 0 0 176.219 1.796 10 30 ADEERN CCOCCON=C1CCCOC1 308183252 572907250 /nfs/dbraw/zinc/90/72/50/572907250.db2.gz HTNNSUWXBWJBSE-UHFFFAOYSA-N 0 0 187.239 1.206 10 30 ADEERN CCn1cc(CCC#N)cn1 50543662 572907316 /nfs/dbraw/zinc/90/73/16/572907316.db2.gz INBUVSOTSJJVCW-UHFFFAOYSA-N 0 0 149.197 1.359 10 30 ADEERN C#C[C@H](CCCC)O[C@@H](C)[C@@H](C)O 308183724 572907339 /nfs/dbraw/zinc/90/73/39/572907339.db2.gz DQJWWWFDLUOVAD-OUAUKWLOSA-N 0 0 184.279 1.964 10 30 ADEERN c1ccc([C@@]2(c3ncco3)CO2)cc1 75870267 572907349 /nfs/dbraw/zinc/90/73/49/572907349.db2.gz JKTYOHGHSQXBHO-LLVKDONJSA-N 0 0 187.198 1.948 10 30 ADEERN C/C=C\C(=O)c1ncnn1C(C)C 308181063 572907523 /nfs/dbraw/zinc/90/75/23/572907523.db2.gz CMXJZZLOZCQPHR-PLNGDYQASA-N 0 0 179.223 1.618 10 30 ADEERN N#Cc1ccc(-c2nccn2O)cc1 75873031 572907525 /nfs/dbraw/zinc/90/75/25/572907525.db2.gz XFBZIPZVIGMVRX-UHFFFAOYSA-N 0 0 185.186 1.659 10 30 ADEERN N#CCCON=Cc1ccccc1 308183264 572907570 /nfs/dbraw/zinc/90/75/70/572907570.db2.gz HUEPKHXMXWWMGX-UHFFFAOYSA-N 0 0 174.203 1.951 10 30 ADEERN C=C[C@H](C)[C@H](O)CCCC(=O)OC 308181010 572907573 /nfs/dbraw/zinc/90/75/73/572907573.db2.gz CJRKWOYOIKHHDN-DTWKUNHWSA-N 0 0 186.251 1.513 10 30 ADEERN O=C1C=C(c2ncccn2)CCC1 75864869 572907669 /nfs/dbraw/zinc/90/76/69/572907669.db2.gz QFWLWQWWJAYSMS-UHFFFAOYSA-N 0 0 174.203 1.613 10 30 ADEERN Cc1ccc(C#N)cc1CCO 75864619 572907675 /nfs/dbraw/zinc/90/76/75/572907675.db2.gz HWGGWZGACGJHME-UHFFFAOYSA-N 0 0 161.204 1.402 10 30 ADEERN C#C[C@H](CCCC)O[C@@H](C)[C@H](C)O 308183721 572907714 /nfs/dbraw/zinc/90/77/14/572907714.db2.gz DQJWWWFDLUOVAD-GARJFASQSA-N 0 0 184.279 1.964 10 30 ADEERN CC(C)(C)c1csc(C(N)=NN)n1 75851471 572907832 /nfs/dbraw/zinc/90/78/32/572907832.db2.gz DBNZBWPZJVNKOW-UHFFFAOYSA-N 0 0 198.295 1.020 10 30 ADEERN c1ccc([C@@]2(c3ncccn3)CO2)cc1 75870151 572907846 /nfs/dbraw/zinc/90/78/46/572907846.db2.gz DUZPRSUOXDUZQN-GFCCVEGCSA-N 0 0 198.225 1.750 10 30 ADEERN CNC(=S)c1cc(C#N)ccc1F 75856807 572907861 /nfs/dbraw/zinc/90/78/61/572907861.db2.gz GSXLZFGQNSJGKE-UHFFFAOYSA-N 0 0 194.234 1.592 10 30 ADEERN CNC(=S)c1cc(C#N)ccc1C 75856824 572908009 /nfs/dbraw/zinc/90/80/09/572908009.db2.gz JYRJLPZDIQWNRR-UHFFFAOYSA-N 0 0 190.271 1.762 10 30 ADEERN COCC[C@H](C)[C@@](C)(C#N)C(C)=O 308184495 572908148 /nfs/dbraw/zinc/90/81/48/572908148.db2.gz ITZHNYMXYJIBAO-WCBMZHEXSA-N 0 0 183.251 1.778 10 30 ADEERN CC[C@@H](C)N[C@@](C)(C#N)CCCO 308184045 572908175 /nfs/dbraw/zinc/90/81/75/572908175.db2.gz IOOJYERPNJTUFH-NXEZZACHSA-N 0 0 184.283 1.429 10 30 ADEERN C#CCONC(=O)CCCC1CC1 308183879 572908225 /nfs/dbraw/zinc/90/82/25/572908225.db2.gz IDKBEMSRWMXNJE-UHFFFAOYSA-N 0 0 181.235 1.248 10 30 ADEERN c1ccc([C@@]2(c3cncnc3)CO2)cc1 75869989 572908229 /nfs/dbraw/zinc/90/82/29/572908229.db2.gz KZWYAQRTPROOND-GFCCVEGCSA-N 0 0 198.225 1.750 10 30 ADEERN C[C@H]1Cc2cc(C#N)c(N)cc2N1 713774551 572908296 /nfs/dbraw/zinc/90/82/96/572908296.db2.gz MRDAONAXNHTNTH-LURJTMIESA-N 0 0 173.219 1.497 10 30 ADEERN CC(C)C(=O)CN(C)[C@H](C)CC#N 86276674 572908297 /nfs/dbraw/zinc/90/82/97/572908297.db2.gz PZEVSIHYFLAOTB-SECBINFHSA-N 0 0 182.267 1.445 10 30 ADEERN O=C1C=C(c2ncco2)CCC1 75865127 572908387 /nfs/dbraw/zinc/90/83/87/572908387.db2.gz RXAZZXDDWIFRFO-UHFFFAOYSA-N 0 0 163.176 1.811 10 30 ADEERN C=CC[C@H](CO)[C@@H]1COC(C)(C)O1 308185748 572910786 /nfs/dbraw/zinc/91/07/86/572910786.db2.gz FVJNCMPBQPLISI-BDAKNGLRSA-N 0 0 186.251 1.323 10 30 ADEERN C[C@@H]1Cc2cc(C#N)c(N)cc2N1 713774554 572908427 /nfs/dbraw/zinc/90/84/27/572908427.db2.gz MRDAONAXNHTNTH-ZCFIWIBFSA-N 0 0 173.219 1.497 10 30 ADEERN C=CCCCNc1cncc(N)n1 308184529 572908542 /nfs/dbraw/zinc/90/85/42/572908542.db2.gz IVAKSOLCUGQASL-UHFFFAOYSA-N 0 0 178.239 1.437 10 30 ADEERN CC[C@@H](C)N[C@](C)(C#N)CCCO 308184048 572908557 /nfs/dbraw/zinc/90/85/57/572908557.db2.gz IOOJYERPNJTUFH-ZJUUUORDSA-N 0 0 184.283 1.429 10 30 ADEERN c1ccc([C@]2(c3ncccn3)CO2)cc1 75870150 572908558 /nfs/dbraw/zinc/90/85/58/572908558.db2.gz DUZPRSUOXDUZQN-LBPRGKRZSA-N 0 0 198.225 1.750 10 30 ADEERN c1ccc([C@]2(c3cncnc3)CO2)cc1 75869988 572908625 /nfs/dbraw/zinc/90/86/25/572908625.db2.gz KZWYAQRTPROOND-LBPRGKRZSA-N 0 0 198.225 1.750 10 30 ADEERN N#Cc1ccccc1OCCCON 75880870 572908664 /nfs/dbraw/zinc/90/86/64/572908664.db2.gz XYVQXNQXHULPQH-UHFFFAOYSA-N 0 0 192.218 1.217 10 30 ADEERN CCCC[C@H](O)[C@H]1O[C@H]1C(C)(C)O 308185140 572908709 /nfs/dbraw/zinc/90/87/09/572908709.db2.gz FGDSMEONKOIHPO-DJLDLDEBSA-N 0 0 188.267 1.076 10 30 ADEERN COCC[C@H](C)[C@](C)(C#N)C(C)=O 308184496 572908757 /nfs/dbraw/zinc/90/87/57/572908757.db2.gz ITZHNYMXYJIBAO-WPRPVWTQSA-N 0 0 183.251 1.778 10 30 ADEERN CC1(OC(=O)CSCC#N)CCC1 308184560 572908779 /nfs/dbraw/zinc/90/87/79/572908779.db2.gz IWJDUPLLNZSQKX-UHFFFAOYSA-N 0 0 199.275 1.729 10 30 ADEERN COCC[C@@H](C)[C@@](C)(C#N)C(C)=O 308184122 572908783 /nfs/dbraw/zinc/90/87/83/572908783.db2.gz ITZHNYMXYJIBAO-PSASIEDQSA-N 0 0 183.251 1.778 10 30 ADEERN Cc1nnc(-c2ccc(C#N)cc2)n1C 75873048 572908796 /nfs/dbraw/zinc/90/87/96/572908796.db2.gz ASFBUBCZFRFLLC-UHFFFAOYSA-N 0 0 198.229 1.662 10 30 ADEERN N#Cc1cc(OC[C@H]2CO2)ccc1F 75881001 572908815 /nfs/dbraw/zinc/90/88/15/572908815.db2.gz KXFMVHPOIXGRNI-VIFPVBQESA-N 0 0 193.177 1.475 10 30 ADEERN COCC[C@@H](C)[C@](C)(C#N)C(C)=O 308184123 572908844 /nfs/dbraw/zinc/90/88/44/572908844.db2.gz ITZHNYMXYJIBAO-SCZZXKLOSA-N 0 0 183.251 1.778 10 30 ADEERN Cc1n[nH]cc1C1=CC(=O)CCC1 75864696 572908900 /nfs/dbraw/zinc/90/89/00/572908900.db2.gz LHQIJQBUTNOBIA-UHFFFAOYSA-N 0 0 176.219 1.855 10 30 ADEERN C=C[C@H](O)C1(COC)CCCC1 312961593 572908936 /nfs/dbraw/zinc/90/89/36/572908936.db2.gz YGPZJKGHBJPJJT-VIFPVBQESA-N 0 0 170.252 1.740 10 30 ADEERN CNC(=S)c1ccc(F)c(C#N)c1 75856806 572908946 /nfs/dbraw/zinc/90/89/46/572908946.db2.gz LTBIXIVCWQBKIC-UHFFFAOYSA-N 0 0 194.234 1.592 10 30 ADEERN CCCC[C@H](O)[C@H]1O[C@@H]1C(C)(C)O 308185142 572908968 /nfs/dbraw/zinc/90/89/68/572908968.db2.gz FGDSMEONKOIHPO-YIZRAAEISA-N 0 0 188.267 1.076 10 30 ADEERN C=CC[NH+](CC=C)[C@@H](C)[C@@H](C)C(=O)[O-] 86307597 572908970 /nfs/dbraw/zinc/90/89/70/572908970.db2.gz HGTRZPOJUYDQGZ-ZJUUUORDSA-N 0 0 197.278 1.770 10 30 ADEERN CCCC[C@H](O)[C@@H]1O[C@H]1C(C)(C)O 308185141 572909000 /nfs/dbraw/zinc/90/90/00/572909000.db2.gz FGDSMEONKOIHPO-XHNCKOQMSA-N 0 0 188.267 1.076 10 30 ADEERN C[C@H]1Cc2ccc(N)c(C#N)c2N1 713773871 572909007 /nfs/dbraw/zinc/90/90/07/572909007.db2.gz KKXNQVZNBLHBDN-LURJTMIESA-N 0 0 173.219 1.497 10 30 ADEERN CCCC[C@H](O)[C@@H]1O[C@@H]1C(C)(C)O 308185139 572909026 /nfs/dbraw/zinc/90/90/26/572909026.db2.gz FGDSMEONKOIHPO-CIUDSAMLSA-N 0 0 188.267 1.076 10 30 ADEERN Cc1cn(CCCCS)ccc1=O 308184739 572909044 /nfs/dbraw/zinc/90/90/44/572909044.db2.gz FITZBVVBKPRBJO-UHFFFAOYSA-N 0 0 197.303 1.867 10 30 ADEERN C=CCCC[C@H](C)[C@H](O)CO 307919892 572909082 /nfs/dbraw/zinc/90/90/82/572909082.db2.gz HTXHSDCDBRDUFF-DTWKUNHWSA-N 0 0 158.241 1.332 10 30 ADEERN C#CCNC(C#N)(C(C)C)C(C)C 308184185 572909107 /nfs/dbraw/zinc/90/91/07/572909107.db2.gz DXSLDDZADZGHCF-UHFFFAOYSA-N 0 0 178.279 1.784 10 30 ADEERN CCC(N)=[NH+]OCCOC1CCC1 308184546 572909240 /nfs/dbraw/zinc/90/92/40/572909240.db2.gz IVFRCJYYPCZSFZ-UHFFFAOYSA-N 0 0 186.255 1.254 10 30 ADEERN C/C=C\COc1ccnc(C#N)n1 308184657 572909290 /nfs/dbraw/zinc/90/92/90/572909290.db2.gz FDGPUWQBBCSTJH-IHWYPQMZSA-N 0 0 175.191 1.303 10 30 ADEERN CC[N@H+](CCC#N)[C@@H](C)[C@@H](C)C(=O)[O-] 86307258 572909320 /nfs/dbraw/zinc/90/93/20/572909320.db2.gz ARMNCFCKVSZEEB-BDAKNGLRSA-N 0 0 198.266 1.331 10 30 ADEERN CCOCCC=NN1CCCC1=O 308184213 572909356 /nfs/dbraw/zinc/90/93/56/572909356.db2.gz IDYCUUFWQNCCEX-UHFFFAOYSA-N 0 0 184.239 1.021 10 30 ADEERN C=CCO[C@@H]1CCN(C(=O)CC)C1 308185117 572909476 /nfs/dbraw/zinc/90/94/76/572909476.db2.gz JFGQZMGGLGMVKK-SECBINFHSA-N 0 0 183.251 1.200 10 30 ADEERN COC(=O)[C@H](C)[C@@H](C)N(C)CCC#N 86305960 572909498 /nfs/dbraw/zinc/90/94/98/572909498.db2.gz YZVIKDAKBGEENT-RKDXNWHRSA-N 0 0 198.266 1.029 10 30 ADEERN C[C@H](C#N)C[N@H+](C)[C@@H](C)[C@@H](C)C(=O)[O-] 86307265 572909542 /nfs/dbraw/zinc/90/95/42/572909542.db2.gz VLGDISYHPKBTOO-HLTSFMKQSA-N 0 0 198.266 1.187 10 30 ADEERN CC[C@H](C)N[C@@](C)(C#N)CCCO 308184047 572909572 /nfs/dbraw/zinc/90/95/72/572909572.db2.gz IOOJYERPNJTUFH-VHSXEESVSA-N 0 0 184.283 1.429 10 30 ADEERN N#CCOC(=O)/C=C/c1cscn1 308184262 572909642 /nfs/dbraw/zinc/90/96/42/572909642.db2.gz IIKWRXMNTNAECU-OWOJBTEDSA-N 0 0 194.215 1.223 10 30 ADEERN N#Cc1ccc(F)c(CCO)c1 75864604 572909657 /nfs/dbraw/zinc/90/96/57/572909657.db2.gz JURCBZAMFZSPSV-UHFFFAOYSA-N 0 0 165.167 1.232 10 30 ADEERN C#CC(C)(C)[NH2+][C@H](C)[C@@H](C)C(=O)[O-] 86301932 572909708 /nfs/dbraw/zinc/90/97/08/572909708.db2.gz ACWUCSVBJVZMPU-HTQZYQBOSA-N 0 0 183.251 1.097 10 30 ADEERN COC(=O)[C@@H](C)[C@H](C)N(C)CCC#N 86305962 572909730 /nfs/dbraw/zinc/90/97/30/572909730.db2.gz YZVIKDAKBGEENT-IUCAKERBSA-N 0 0 198.266 1.029 10 30 ADEERN CC[C@H](C)N[C@](C)(C#N)CCCO 308184046 572909840 /nfs/dbraw/zinc/90/98/40/572909840.db2.gz IOOJYERPNJTUFH-UWVGGRQHSA-N 0 0 184.283 1.429 10 30 ADEERN C#CCCCNC(=O)CCCC#C 308184217 572909892 /nfs/dbraw/zinc/90/98/92/572909892.db2.gz IEPPAOHLQOGDTD-UHFFFAOYSA-N 0 0 177.247 1.320 10 30 ADEERN N#Cc1cc2ccccc2nc1CCO 75856906 572910097 /nfs/dbraw/zinc/91/00/97/572910097.db2.gz UXFXXFLDUWNWEY-UHFFFAOYSA-N 0 0 198.225 1.641 10 30 ADEERN N#Cc1cc(OC[C@@H]2CO2)ccc1F 75881000 572910105 /nfs/dbraw/zinc/91/01/05/572910105.db2.gz KXFMVHPOIXGRNI-SECBINFHSA-N 0 0 193.177 1.475 10 30 ADEERN C[C@@H]1Cc2ccc(N)c(C#N)c2N1 713773875 572910180 /nfs/dbraw/zinc/91/01/80/572910180.db2.gz KKXNQVZNBLHBDN-ZCFIWIBFSA-N 0 0 173.219 1.497 10 30 ADEERN C#CC(C)(C)[NH2+][C@@H](C)[C@@H](C)C(=O)[O-] 86301936 572910331 /nfs/dbraw/zinc/91/03/31/572910331.db2.gz ACWUCSVBJVZMPU-SFYZADRCSA-N 0 0 183.251 1.097 10 30 ADEERN C=C[C@H](C(=C)COC)[C@@H](O)/C=C/C 308185602 572910391 /nfs/dbraw/zinc/91/03/91/572910391.db2.gz FKPDPHZCYIKFKT-HQVCXTMKSA-N 0 0 182.263 1.928 10 30 ADEERN C=CCO[C@H]1CCN(C(=O)CC)C1 308185264 572910401 /nfs/dbraw/zinc/91/04/01/572910401.db2.gz JFGQZMGGLGMVKK-VIFPVBQESA-N 0 0 183.251 1.200 10 30 ADEERN COC(=O)[C@H](C)[C@H](C)N(C)CCC#N 86305964 572910413 /nfs/dbraw/zinc/91/04/13/572910413.db2.gz YZVIKDAKBGEENT-BDAKNGLRSA-N 0 0 198.266 1.029 10 30 ADEERN CC[N@H+](CCC#N)[C@H](C)[C@@H](C)C(=O)[O-] 86307259 572910444 /nfs/dbraw/zinc/91/04/44/572910444.db2.gz ARMNCFCKVSZEEB-RKDXNWHRSA-N 0 0 198.266 1.331 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)CCCSC 308185454 572910541 /nfs/dbraw/zinc/91/05/41/572910541.db2.gz IYFWPXLXTBOURJ-SECBINFHSA-N 0 0 199.319 1.610 10 30 ADEERN C=CC[NH+](CC=C)[C@H](C)[C@@H](C)C(=O)[O-] 86307593 572910566 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CCC(=NNC)c1ccc(O)cc1 308186075 572913943 /nfs/dbraw/zinc/91/39/43/572913943.db2.gz JTOYMOVUYXPIKX-UHFFFAOYSA-N 0 0 178.235 1.726 10 30 ADEERN CC(C)OCN1CCCC[C@@H]1C=O 308182862 572913949 /nfs/dbraw/zinc/91/39/49/572913949.db2.gz DFRXFAHWSHOSLE-SNVBAGLBSA-N 0 0 185.267 1.422 10 30 ADEERN C[C@](C#N)(Cc1ccccc1F)NN 57488814 572914357 /nfs/dbraw/zinc/91/43/57/572914357.db2.gz CYWQOSFHUZTFJL-SNVBAGLBSA-N 0 0 193.225 1.114 10 30 ADEERN C[C@@](C#N)(NN)c1ccc(Cl)cc1 57489804 572914672 /nfs/dbraw/zinc/91/46/72/572914672.db2.gz MFDJWHPXKOTQMA-VIFPVBQESA-N 0 0 195.653 1.542 10 30 ADEERN COC(=O)Cc1ccc(C#N)s1 234540266 572914682 /nfs/dbraw/zinc/91/46/82/572914682.db2.gz HLUQQHKNDMZXKZ-UHFFFAOYSA-N 0 0 181.216 1.335 10 30 ADEERN C#C/C(C)=C\[C@H](O)C#Cc1ccccc1 238023848 572914683 /nfs/dbraw/zinc/91/46/83/572914683.db2.gz XRGHFYLMGBUNRR-XMXAVACDSA-N 0 0 196.249 1.979 10 30 ADEERN CCC[C@H](C#N)C(=O)CCOC 86314416 572914686 /nfs/dbraw/zinc/91/46/86/572914686.db2.gz VWGMOBSANJCILA-MRVPVSSYSA-N 0 0 169.224 1.532 10 30 ADEERN N#CCCNC(=S)NCC1CCC1 308186419 572914248 /nfs/dbraw/zinc/91/42/48/572914248.db2.gz JJJBWMIPPBMQFR-UHFFFAOYSA-N 0 0 197.307 1.164 10 30 ADEERN CCC[C@@H](C#N)C(=O)[C@@H]1CCOC1 86314479 572914253 /nfs/dbraw/zinc/91/42/53/572914253.db2.gz IRKZAWRBFIIYKP-DTWKUNHWSA-N 0 0 181.235 1.532 10 30 ADEERN CCCCC#C[C@](C)(CO)[C@H](C)O 308186203 572914362 /nfs/dbraw/zinc/91/43/62/572914362.db2.gz FXRXVWWVCZLQCY-WDEREUQCSA-N 0 0 184.279 1.559 10 30 ADEERN CCC[C@@H](C#N)C(=O)CCOCC 86314365 572914364 /nfs/dbraw/zinc/91/43/64/572914364.db2.gz BIZGKBQYSKWDET-VIFPVBQESA-N 0 0 183.251 1.922 10 30 ADEERN CC1=CC(=O)C(N=[N+]=[N-])=C(C)C1=O 72106466 572914587 /nfs/dbraw/zinc/91/45/87/572914587.db2.gz WCRGVMCUDUEVQB-UHFFFAOYSA-N 0 0 177.163 1.669 10 30 ADEERN C/C=C/C/C=C/CC[C@H](O)C#CCO 238022590 572914639 /nfs/dbraw/zinc/91/46/39/572914639.db2.gz BYXLPMAKRPYKQE-SJFLQNMOSA-N 0 0 194.274 1.646 10 30 ADEERN C[C@H](C#N)OCCOC1CCCC1 308186318 572914649 /nfs/dbraw/zinc/91/46/49/572914649.db2.gz JZBGFBWOWBCFKV-SECBINFHSA-N 0 0 183.251 1.874 10 30 ADEERN ON=C1C[C@@H]2CCCC[C@H]2C[C@H]1O 308185940 572914697 /nfs/dbraw/zinc/91/46/97/572914697.db2.gz FOYGTMQIUHTYOH-OYNCUSHFSA-N 0 0 183.251 1.778 10 30 ADEERN C[C@](C#N)(NN)c1ccc(Cl)cc1 57489803 572914700 /nfs/dbraw/zinc/91/47/00/572914700.db2.gz MFDJWHPXKOTQMA-SECBINFHSA-N 0 0 195.653 1.542 10 30 ADEERN CC#CCCC(C(C)=O)C(C)=O 238027658 572914770 /nfs/dbraw/zinc/91/47/70/572914770.db2.gz RTEUVWMXNRRPRG-UHFFFAOYSA-N 0 0 166.220 1.584 10 30 ADEERN C[C@](C#N)(Cc1ccc(F)cc1)NN 57488820 572914900 /nfs/dbraw/zinc/91/49/00/572914900.db2.gz PASYPWJMLMVAAI-SNVBAGLBSA-N 0 0 193.225 1.114 10 30 ADEERN Cc1cc([C@](C)(C#N)NN)ccc1F 57488834 572915148 /nfs/dbraw/zinc/91/51/48/572915148.db2.gz MBBMMMNDIZJSFX-JTQLQIEISA-N 0 0 193.225 1.336 10 30 ADEERN CNC(=O)C[C@@H](C#N)c1cccs1 57489395 572915071 /nfs/dbraw/zinc/91/50/71/572915071.db2.gz UNHOLGQIBCUHKC-ZETCQYMHSA-N 0 0 194.259 1.491 10 30 ADEERN CCCC(C#N)C(=O)[C@@H]1CCCO1 86314378 572915107 /nfs/dbraw/zinc/91/51/07/572915107.db2.gz YDPHFGHDRGWPNU-BDAKNGLRSA-N 0 0 181.235 1.674 10 30 ADEERN C[C@](C#N)(CO)Cc1ccccc1F 57488757 572915118 /nfs/dbraw/zinc/91/51/18/572915118.db2.gz MXTWHHKBVRBNNK-NSHDSACASA-N 0 0 193.221 1.890 10 30 ADEERN CC#C[C@H](O)CC(=O)OC(C)(C)C 238047750 572915292 /nfs/dbraw/zinc/91/52/92/572915292.db2.gz ZWKMSCCIBUSULH-QMMMGPOBSA-N 0 0 184.235 1.102 10 30 ADEERN C=C(C)C[C@@H](CO)OC(=O)/C=C/C 237994662 572915326 /nfs/dbraw/zinc/91/53/26/572915326.db2.gz YETZCKHEBUBUMF-MOVJSRMASA-N 0 0 184.235 1.433 10 30 ADEERN C=CC[C@H](C=O)CO[C@H]1CCCCO1 238085139 572915465 /nfs/dbraw/zinc/91/54/65/572915465.db2.gz GMBXCPOUGJBMQK-MNOVXSKESA-N 0 0 198.262 1.921 10 30 ADEERN CC#C[C@@H](O)CC(=O)OC(C)(C)C 238041290 572915475 /nfs/dbraw/zinc/91/54/75/572915475.db2.gz ZWKMSCCIBUSULH-MRVPVSSYSA-N 0 0 184.235 1.102 10 30 ADEERN C=CCC(C)(C)[C@@H](C)O 196971377 572915485 /nfs/dbraw/zinc/91/54/85/572915485.db2.gz IITURHFWNQUYEC-SSDOTTSWSA-N 0 0 128.215 1.970 10 30 ADEERN C=C(C[C@@H]1[C@H](C=O)C1(C)C)C(C)=O 238040949 572915487 /nfs/dbraw/zinc/91/54/87/572915487.db2.gz PGWITBPNFGECGQ-ZJUUUORDSA-N 0 0 180.247 1.993 10 30 ADEERN C=C(C[C@H]1[C@@H](C=O)C1(C)C)C(C)=O 238040977 572915786 /nfs/dbraw/zinc/91/57/86/572915786.db2.gz PGWITBPNFGECGQ-VHSXEESVSA-N 0 0 180.247 1.993 10 30 ADEERN C=CCC(C)(C)[C@H](C)O 196971365 572915602 /nfs/dbraw/zinc/91/56/02/572915602.db2.gz IITURHFWNQUYEC-ZETCQYMHSA-N 0 0 128.215 1.970 10 30 ADEERN C=CC(=O)CCC1OCCCO1 238037020 572915850 /nfs/dbraw/zinc/91/58/50/572915850.db2.gz WEDBGUBKUXBSHG-UHFFFAOYSA-N 0 0 170.208 1.285 10 30 ADEERN C=CC[C@@H](O)CCC[C@@H](O)C#CC 238048159 572915773 /nfs/dbraw/zinc/91/57/73/572915773.db2.gz PKJJXBLWPNJTGS-MNOVXSKESA-N 0 0 182.263 1.478 10 30 ADEERN CC#C[C@H](O)C[C@H](C)Cc1cnco1 238048278 572915780 /nfs/dbraw/zinc/91/57/80/572915780.db2.gz YGTOEQYRFMYIBC-UWVGGRQHSA-N 0 0 193.246 1.628 10 30 ADEERN C=CCCCCCN1C[C@@H](O)CO1 308188600 572915787 /nfs/dbraw/zinc/91/57/87/572915787.db2.gz LTEYUIHENAJSPO-SNVBAGLBSA-N 0 0 185.267 1.341 10 30 ADEERN O=CC1(CO[C@@H]2CCCOC2)CC1 317559408 572915805 /nfs/dbraw/zinc/91/58/05/572915805.db2.gz NROPPHOGQSJGDG-SECBINFHSA-N 0 0 184.235 1.161 10 30 ADEERN CC#C[C@H](O)CCC[C@@H](O)C(C)(C)C 238047977 572916305 /nfs/dbraw/zinc/91/63/05/572916305.db2.gz AIBQIBWFKRCVDQ-WDEREUQCSA-N 0 0 198.306 1.948 10 30 ADEERN C#Cc1ccnn1CCCCOC 308188694 572916072 /nfs/dbraw/zinc/91/60/72/572916072.db2.gz LPVZKRUXWCFJFU-UHFFFAOYSA-N 0 0 178.235 1.291 10 30 ADEERN C=CC[C@H](C=C)OC(=O)C(C)=O 238045476 572916102 /nfs/dbraw/zinc/91/61/02/572916102.db2.gz VIKXHROEAWWHSO-QMMMGPOBSA-N 0 0 168.192 1.249 10 30 ADEERN CC[C@H](CS)Cn1ccncc1=O 308188420 572916122 /nfs/dbraw/zinc/91/61/22/572916122.db2.gz HJUVASHFESDISD-QMMMGPOBSA-N 0 0 198.291 1.199 10 30 ADEERN CC#C[C@H](O)CCC[C@H](O)C(C)(C)C 238048098 572916127 /nfs/dbraw/zinc/91/61/27/572916127.db2.gz AIBQIBWFKRCVDQ-QWRGUYRKSA-N 0 0 198.306 1.948 10 30 ADEERN C=C(C[C@H]1[C@H](C=O)C1(C)C)C(C)=O 238041006 572916135 /nfs/dbraw/zinc/91/61/35/572916135.db2.gz PGWITBPNFGECGQ-UWVGGRQHSA-N 0 0 180.247 1.993 10 30 ADEERN C=CC[C@H](O)CCC[C@@H](O)C#CC 238048033 572916158 /nfs/dbraw/zinc/91/61/58/572916158.db2.gz PKJJXBLWPNJTGS-QWRGUYRKSA-N 0 0 182.263 1.478 10 30 ADEERN C=C1O[C@H](C(C)C)OC1C(C)=O 196969238 572916183 /nfs/dbraw/zinc/91/61/83/572916183.db2.gz ZGIJOGYLBPSDOB-VIFPVBQESA-N 0 0 170.208 1.836 10 30 ADEERN CC(=O)O[C@H](CC=O)c1ccccc1 238084612 572916262 /nfs/dbraw/zinc/91/62/62/572916262.db2.gz GEZVMRKUBFZJMB-LLVKDONJSA-N 0 0 192.214 1.880 10 30 ADEERN CC(C)=C1C[C@@H](O)C(C)(C)C1=O 207447650 572916315 /nfs/dbraw/zinc/91/63/15/572916315.db2.gz PZDBWEPHOUJZPL-MRVPVSSYSA-N 0 0 168.236 1.683 10 30 ADEERN CC(=O)N1CCCC[C@H]1CCC=O 238044383 572916337 /nfs/dbraw/zinc/91/63/37/572916337.db2.gz WVSWBJXERHKGIH-JTQLQIEISA-N 0 0 183.251 1.367 10 30 ADEERN C/C(Cl)=C(C)\C=N\NC(N)=S 238047551 572916429 /nfs/dbraw/zinc/91/64/29/572916429.db2.gz QELZMNDXIFQHCE-ISPHYHJQSA-N 0 0 191.687 1.338 10 30 ADEERN CC#C[C@@H](O)CCC[C@@H](O)C(C)(C)C 238041583 572916433 /nfs/dbraw/zinc/91/64/33/572916433.db2.gz AIBQIBWFKRCVDQ-GHMZBOCLSA-N 0 0 198.306 1.948 10 30 ADEERN C=CC(=O)NCCCCC(=O)/C=C/C 237992635 572916496 /nfs/dbraw/zinc/91/64/96/572916496.db2.gz HKYJYLNXWFRHFJ-XVNBXDOJSA-N 0 0 195.262 1.604 10 30 ADEERN C=CC[C@H](O)CCC[C@H](O)C#CC 238041666 572916518 /nfs/dbraw/zinc/91/65/18/572916518.db2.gz PKJJXBLWPNJTGS-WDEREUQCSA-N 0 0 182.263 1.478 10 30 ADEERN Cc1cccnc1NC=N 72231331 572916535 /nfs/dbraw/zinc/91/65/35/572916535.db2.gz CIAYZVOUIAWZMB-UHFFFAOYSA-N 0 0 135.170 1.009 10 30 ADEERN C=C(C[C@@H]1[C@@H](C=O)C1(C)C)C(C)=O 238040919 572916553 /nfs/dbraw/zinc/91/65/53/572916553.db2.gz PGWITBPNFGECGQ-NXEZZACHSA-N 0 0 180.247 1.993 10 30 ADEERN CC1(C)CCC[C@H](C#N)N1 72231549 572916588 /nfs/dbraw/zinc/91/65/88/572916588.db2.gz GQGGIHMFCBVOED-SSDOTTSWSA-N 0 0 138.214 1.431 10 30 ADEERN C=CC[C@@H](C=C)OC(=O)C(C)=O 238045404 572916594 /nfs/dbraw/zinc/91/65/94/572916594.db2.gz VIKXHROEAWWHSO-MRVPVSSYSA-N 0 0 168.192 1.249 10 30 ADEERN CC#CCc1ccccc1C#C[C@H](C)O 238038421 572916627 /nfs/dbraw/zinc/91/66/27/572916627.db2.gz LUBDNJIEFRSBDQ-LBPRGKRZSA-N 0 0 198.265 1.985 10 30 ADEERN CC/N=C\c1ccncc1 72231207 572916668 /nfs/dbraw/zinc/91/66/68/572916668.db2.gz YNKXMCPFILXVFI-CLFYSBASSA-N 0 0 134.182 1.520 10 30 ADEERN C=CCOC(=O)[C@@H](O)[C@H](C)CC 168489228 572916740 /nfs/dbraw/zinc/91/67/40/572916740.db2.gz CIZRKQANBJWJFL-SFYZADRCSA-N 0 0 172.224 1.123 10 30 ADEERN C/C=C/[C@@H]1O[C@H](CCCO)C=CC1=O 238044404 572916753 /nfs/dbraw/zinc/91/67/53/572916753.db2.gz JUOOEGULCWEAML-PKWPUFSASA-N 0 0 196.246 1.228 10 30 ADEERN CC(C)Oc1cnn(C[C@H]2CO2)c1 308188312 572916757 /nfs/dbraw/zinc/91/67/57/572916757.db2.gz LMQSCDAIUMYGMN-VIFPVBQESA-N 0 0 182.223 1.069 10 30 ADEERN C=C1O[C@@H](C(C)C)OC1C(C)=O 196969227 572917075 /nfs/dbraw/zinc/91/70/75/572917075.db2.gz ZGIJOGYLBPSDOB-SECBINFHSA-N 0 0 170.208 1.836 10 30 ADEERN CC#C[C@@H](O)C[C@H](C)Cc1cnco1 238041887 572916768 /nfs/dbraw/zinc/91/67/68/572916768.db2.gz YGTOEQYRFMYIBC-VHSXEESVSA-N 0 0 193.246 1.628 10 30 ADEERN CC(C)=C1C[C@H](O)C(C)(C)C1=O 207447606 572916786 /nfs/dbraw/zinc/91/67/86/572916786.db2.gz PZDBWEPHOUJZPL-QMMMGPOBSA-N 0 0 168.236 1.683 10 30 ADEERN C=CC[C@@H](CC#CC)O[C@@H](C)O 238037102 572916787 /nfs/dbraw/zinc/91/67/87/572916787.db2.gz MSGGTHWICJSQLE-UWVGGRQHSA-N 0 0 168.236 1.699 10 30 ADEERN C=CCC(=O)C[C@H]1CC=CC1=O 238045765 572916822 /nfs/dbraw/zinc/91/68/22/572916822.db2.gz CYRGUMBLELNRDN-MRVPVSSYSA-N 0 0 164.204 1.667 10 30 ADEERN C=C(C)C[C@H](CO)OC(=O)/C=C/C 237994468 572916873 /nfs/dbraw/zinc/91/68/73/572916873.db2.gz YETZCKHEBUBUMF-XNPJLODASA-N 0 0 184.235 1.433 10 30 ADEERN CC(=O)C(=O)C(C)(C)CCC=O 238043466 572916877 /nfs/dbraw/zinc/91/68/77/572916877.db2.gz XQRVKWDQOUVYGC-UHFFFAOYSA-N 0 0 170.208 1.150 10 30 ADEERN CC(C)Oc1cnn(C[C@@H]2CO2)c1 308188311 572916934 /nfs/dbraw/zinc/91/69/34/572916934.db2.gz LMQSCDAIUMYGMN-SECBINFHSA-N 0 0 182.223 1.069 10 30 ADEERN C/C=C/C(=O)[C@@H](O)Cc1ccccc1 237994951 572917027 /nfs/dbraw/zinc/91/70/27/572917027.db2.gz QYMGNCCXQJCJGR-QSLRECBCSA-N 0 0 190.242 1.735 10 30 ADEERN C/C=C/C(=O)OC[C@@](C)(F)C=O 237994133 572917007 /nfs/dbraw/zinc/91/70/07/572917007.db2.gz GLEUGMUIXDUGHP-RTMURIBGSA-N 0 0 174.171 1.033 10 30 ADEERN C#CCC(C)(C)[C@@H](O)C=C 196704759 572917032 /nfs/dbraw/zinc/91/70/32/572917032.db2.gz JZIFZANALKJSFR-QMMMGPOBSA-N 0 0 138.210 1.583 10 30 ADEERN C/C=C/C(=O)C[C@H](C)CC=O 237992752 572917045 /nfs/dbraw/zinc/91/70/45/572917045.db2.gz PARUFQYPBHGQIF-MPJRPATESA-N 0 0 154.209 1.747 10 30 ADEERN CC#C[C@@H](O)CCC[C@H](O)C(C)(C)C 238041714 572917332 /nfs/dbraw/zinc/91/73/32/572917332.db2.gz AIBQIBWFKRCVDQ-MNOVXSKESA-N 0 0 198.306 1.948 10 30 ADEERN C/C=C/[C@@H](O)[C@H](C)C(=O)/C=C/Cl 238037848 572917336 /nfs/dbraw/zinc/91/73/36/572917336.db2.gz DPZMGAWEEQOIKT-YCLDLPLXSA-N 0 0 188.654 1.881 10 30 ADEERN C=C(CCCCC=O)C(C)=O 238040769 572917394 /nfs/dbraw/zinc/91/73/94/572917394.db2.gz NEWCPZGEWBKMMN-UHFFFAOYSA-N 0 0 154.209 1.891 10 30 ADEERN C/C=C/C(=O)C#CC(C)(C)CCCO 237992421 572917427 /nfs/dbraw/zinc/91/74/27/572917427.db2.gz OUFANRKOBKGYTF-GQCTYLIASA-N 0 0 194.274 1.934 10 30 ADEERN C=C[C@H](C)[C@@H](C)CO 196710282 572917432 /nfs/dbraw/zinc/91/74/32/572917432.db2.gz MQGHMOLXBKYWKA-BQBZGAKWSA-N 0 0 114.188 1.437 10 30 ADEERN CC(=O)C(C)(C)C(CC=O)CC=O 238047508 572917461 /nfs/dbraw/zinc/91/74/61/572917461.db2.gz CSJPIQCGPAZZCW-UHFFFAOYSA-N 0 0 184.235 1.396 10 30 ADEERN C#CCCC(=O)OCc1ccno1 308188680 572917491 /nfs/dbraw/zinc/91/74/91/572917491.db2.gz LORCDOAACOOAKA-UHFFFAOYSA-N 0 0 179.175 1.131 10 30 ADEERN C=CC[C@@H](O)CCC[C@H](O)C#CC 238041760 572917512 /nfs/dbraw/zinc/91/75/12/572917512.db2.gz PKJJXBLWPNJTGS-GHMZBOCLSA-N 0 0 182.263 1.478 10 30 ADEERN CC(C)OC[C@H](O)CC(C)(C)C#N 308188338 572917581 /nfs/dbraw/zinc/91/75/81/572917581.db2.gz LOXJJTDSCLKIPR-SECBINFHSA-N 0 0 185.267 1.712 10 30 ADEERN C=CC[C@H](O)/C(=C/C)[C@H](O)C(C)C 237988308 572917605 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/nfs/dbraw/zinc/92/58/35/572925835.db2.gz OAIGCKAOWCXAEW-IUCAKERBSA-N 0 0 178.235 1.062 10 30 ADEERN N#CCC(=O)NC[C@H]1C[C@H]1C1CC1 308191123 572925911 /nfs/dbraw/zinc/92/59/11/572925911.db2.gz OAIGCKAOWCXAEW-BDAKNGLRSA-N 0 0 178.235 1.062 10 30 ADEERN N#CCC(=O)NC[C@H]1C[C@@H]1C1CC1 308191126 572925915 /nfs/dbraw/zinc/92/59/15/572925915.db2.gz OAIGCKAOWCXAEW-RKDXNWHRSA-N 0 0 178.235 1.062 10 30 ADEERN CCC[C@@H](O)CCC#CCCCO 308199121 572926987 /nfs/dbraw/zinc/92/69/87/572926987.db2.gz OULYQPOWTPCJSQ-LLVKDONJSA-N 0 0 184.279 1.704 10 30 ADEERN O=CCC[C@@H](O)c1ccccc1F 308194932 572926145 /nfs/dbraw/zinc/92/61/45/572926145.db2.gz QEUXURLOYRTONM-SNVBAGLBSA-N 0 0 182.194 1.838 10 30 ADEERN COC[C@H](O)CC1(C#N)CCCC1 308191567 572926150 /nfs/dbraw/zinc/92/61/50/572926150.db2.gz OBHBDTUVGPFPMC-SECBINFHSA-N 0 0 183.251 1.468 10 30 ADEERN C=C[C@@H](OC)[C@@H](O)/C=C/C 207471376 572926209 /nfs/dbraw/zinc/92/62/09/572926209.db2.gz AZHPHPJMQAMCSU-VJYOWIMYSA-N 0 0 142.198 1.124 10 30 ADEERN CC(C)(C)NC(=O)CCCC=O 238095141 572926298 /nfs/dbraw/zinc/92/62/98/572926298.db2.gz IYHOHPLOKHWXIK-UHFFFAOYSA-N 0 0 171.240 1.270 10 30 ADEERN C[C@@H](CC=O)[C@@H](C)CC=O 141173193 572926305 /nfs/dbraw/zinc/92/63/05/572926305.db2.gz RCLKUNILVQILDL-YUMQZZPRSA-N 0 0 142.198 1.437 10 30 ADEERN C=CC[C@@H]1NC(=O)O[C@@H]1CC=C 238088612 572926337 /nfs/dbraw/zinc/92/63/37/572926337.db2.gz HWOSDMDLONDNHD-JGVFFNPUSA-N 0 0 167.208 1.616 10 30 ADEERN C=CCC(=O)N[C@@H](C=C)CC=C 238085479 572926361 /nfs/dbraw/zinc/92/63/61/572926361.db2.gz NKEUHEIAESDEGK-VIFPVBQESA-N 0 0 165.236 1.809 10 30 ADEERN FC(F)CNN=CC1(C(F)F)CC1 308194793 572926388 /nfs/dbraw/zinc/92/63/88/572926388.db2.gz RGYGDJRRTAJQGO-UHFFFAOYSA-N 0 0 198.163 1.872 10 30 ADEERN COC(C)(C)CCO[C@@H](C)CC=O 116761001 572926398 /nfs/dbraw/zinc/92/63/98/572926398.db2.gz ZPTPIMZILKBBHN-VIFPVBQESA-N 0 0 188.267 1.796 10 30 ADEERN CC(=O)c1cnn(CCCC#N)c1 308194941 572926436 /nfs/dbraw/zinc/92/64/36/572926436.db2.gz QFHWZVFSJGAQHH-UHFFFAOYSA-N 0 0 177.207 1.389 10 30 ADEERN C=C[C@H](O)CC[C@H](C=C)OC(C)=O 238085518 572926445 /nfs/dbraw/zinc/92/64/45/572926445.db2.gz OMSUHSNCOMUVKY-UWVGGRQHSA-N 0 0 184.235 1.431 10 30 ADEERN C=C[C@H](O)[C@@H](OC(C)=O)c1ccco1 238088640 572926477 /nfs/dbraw/zinc/92/64/77/572926477.db2.gz FUMXVXMFPPFXQL-WCBMZHEXSA-N 0 0 196.202 1.431 10 30 ADEERN C=CCC[C@@H](O)CN(O)C(C)(C)C 238088785 572926482 /nfs/dbraw/zinc/92/64/82/572926482.db2.gz PMWUPACXGXINRI-SECBINFHSA-N 0 0 187.283 1.803 10 30 ADEERN C=C(CO)[C@H]1CC=C(C)C[C@@H]1O 141268650 572926487 /nfs/dbraw/zinc/92/64/87/572926487.db2.gz NBASTIBPQGZTSY-ZJUUUORDSA-N 0 0 168.236 1.252 10 30 ADEERN C=C(C)CNC(=O)COCC(=C)C 238088673 572926647 /nfs/dbraw/zinc/92/66/47/572926647.db2.gz DFOBZBJQMYEHEL-UHFFFAOYSA-N 0 0 183.251 1.271 10 30 ADEERN C=C[C@@H](O)CC[C@H](C=C)OC(C)=O 238085591 572926655 /nfs/dbraw/zinc/92/66/55/572926655.db2.gz OMSUHSNCOMUVKY-ZJUUUORDSA-N 0 0 184.235 1.431 10 30 ADEERN CC[C@@H]1S/C(=N/N=C(C)C)NC1=O 141159365 572926958 /nfs/dbraw/zinc/92/69/58/572926958.db2.gz CIRBBJLKOLVSKV-LURJTMIESA-N 0 0 199.279 1.380 10 30 ADEERN COC(C)(C)CCO[C@@H](C)C=O 116757685 572926668 /nfs/dbraw/zinc/92/66/68/572926668.db2.gz GRCDYXNQTHGYDJ-QMMMGPOBSA-N 0 0 174.240 1.406 10 30 ADEERN C#CC[C@@](C)(O)c1cncc(F)c1 235419310 572926962 /nfs/dbraw/zinc/92/69/62/572926962.db2.gz CHKKFJCGKQHYJA-SNVBAGLBSA-N 0 0 179.194 1.452 10 30 ADEERN N#CCn1c(C2CC2)nc2cccnc21 75974270 572926963 /nfs/dbraw/zinc/92/69/63/572926963.db2.gz GYXYGPZKBJVEFT-UHFFFAOYSA-N 0 0 198.229 1.832 10 30 ADEERN C=CCNc1cc(F)ccn1 141154599 572926973 /nfs/dbraw/zinc/92/69/73/572926973.db2.gz SPSBENJFJRVTFF-UHFFFAOYSA-N 0 0 152.172 1.819 10 30 ADEERN C=CCCC[C@@H](O)[C@@H]1COC(=O)O1 308199156 572926975 /nfs/dbraw/zinc/92/69/75/572926975.db2.gz OVHRDPSEKULZOG-SFYZADRCSA-N 0 0 186.207 1.239 10 30 ADEERN CCC(C)(C)NC(=O)N[C@H](C)C#N 141238665 572926746 /nfs/dbraw/zinc/92/67/46/572926746.db2.gz AQJUNNWKBQHMPE-SSDOTTSWSA-N 0 0 183.255 1.386 10 30 ADEERN N#CCn1c(=S)[nH]c2cccnc21 75952306 572926780 /nfs/dbraw/zinc/92/67/80/572926780.db2.gz MLKKSHSFAGTQCZ-UHFFFAOYSA-N 0 0 190.231 1.617 10 30 ADEERN Cc1ncccc1CC=O 116757109 572926800 /nfs/dbraw/zinc/92/68/00/572926800.db2.gz JJVWVAWOOVZWRE-UHFFFAOYSA-N 0 0 135.166 1.131 10 30 ADEERN COC(C)(C)CCO[C@H](C)C=O 116757688 572926837 /nfs/dbraw/zinc/92/68/37/572926837.db2.gz GRCDYXNQTHGYDJ-MRVPVSSYSA-N 0 0 174.240 1.406 10 30 ADEERN C[C@H](CC=O)[C@H](C)CC=O 141173563 572926863 /nfs/dbraw/zinc/92/68/63/572926863.db2.gz RCLKUNILVQILDL-HTQZYQBOSA-N 0 0 142.198 1.437 10 30 ADEERN C=C[C@@H](O)c1cccc(C=O)c1 141251778 572926867 /nfs/dbraw/zinc/92/68/67/572926867.db2.gz MQNCLYZNBJIWQV-SNVBAGLBSA-N 0 0 162.188 1.719 10 30 ADEERN C=CC[C@H]1CCCCN1O 141166921 572926872 /nfs/dbraw/zinc/92/68/72/572926872.db2.gz HNHYMUJYFFXYEG-QMMMGPOBSA-N 0 0 141.214 1.806 10 30 ADEERN C=C[C@H](CCCNC(C)=O)OC(C)=O 238087776 572926875 /nfs/dbraw/zinc/92/68/75/572926875.db2.gz RPIJDTRUYXMUIA-SNVBAGLBSA-N 0 0 199.250 1.020 10 30 ADEERN N#CCc1nc2cccnc2n1CC#N 75973550 572927094 /nfs/dbraw/zinc/92/70/94/572927094.db2.gz FBERIRRPJXXPFM-UHFFFAOYSA-N 0 0 197.201 1.021 10 30 ADEERN C=C1C[C@@H](O)C=C1C(C)C 141291036 572927168 /nfs/dbraw/zinc/92/71/68/572927168.db2.gz ALJZABIIHMECCB-MRVPVSSYSA-N 0 0 138.210 1.890 10 30 ADEERN C=CC[C@@H]1CCCCN1O 141167104 572927222 /nfs/dbraw/zinc/92/72/22/572927222.db2.gz HNHYMUJYFFXYEG-MRVPVSSYSA-N 0 0 141.214 1.806 10 30 ADEERN COC[C@@H](C#N)NCc1cccs1 308199101 572927266 /nfs/dbraw/zinc/92/72/66/572927266.db2.gz OSDLMOKIRVFNOO-MRVPVSSYSA-N 0 0 196.275 1.376 10 30 ADEERN N#C[C@@H](c1ccccn1)c1cnccn1 73824913 572927629 /nfs/dbraw/zinc/92/76/29/572927629.db2.gz TUFJHXGIPADZQJ-VIFPVBQESA-N 0 0 196.213 1.527 10 30 ADEERN C=CCCC[C@@H](O)[C@H]1COC(=O)O1 308199152 572927636 /nfs/dbraw/zinc/92/76/36/572927636.db2.gz OVHRDPSEKULZOG-HTQZYQBOSA-N 0 0 186.207 1.239 10 30 ADEERN CCC[C@H](O)CCC#CCCCO 308199123 572927330 /nfs/dbraw/zinc/92/73/30/572927330.db2.gz OULYQPOWTPCJSQ-NSHDSACASA-N 0 0 184.279 1.704 10 30 ADEERN C=CCC[C@H](O)CN(O)C(C)(C)C 238088756 572927333 /nfs/dbraw/zinc/92/73/33/572927333.db2.gz PMWUPACXGXINRI-VIFPVBQESA-N 0 0 187.283 1.803 10 30 ADEERN C=CCCC[C@H](O)[C@H]1COC(=O)O1 308199154 572927362 /nfs/dbraw/zinc/92/73/62/572927362.db2.gz OVHRDPSEKULZOG-JGVFFNPUSA-N 0 0 186.207 1.239 10 30 ADEERN COC[C@H](C#N)NCc1cccs1 308199103 572927382 /nfs/dbraw/zinc/92/73/82/572927382.db2.gz OSDLMOKIRVFNOO-QMMMGPOBSA-N 0 0 196.275 1.376 10 30 ADEERN COCC[C@]1(C)CCC[C@H](C=O)O1 308198752 572927428 /nfs/dbraw/zinc/92/74/28/572927428.db2.gz ONJDVKMCKFTTAU-ZJUUUORDSA-N 0 0 186.251 1.550 10 30 ADEERN C#CCCCC(=O)N1[C@@H](C)C[C@H]1C 308199106 572927436 /nfs/dbraw/zinc/92/74/36/572927436.db2.gz TWTIKZZYMMIQIY-AOOOYVTPSA-N 0 0 179.263 1.799 10 30 ADEERN C=C[C@@H](O)CC(=O)CCC 207479459 572927445 /nfs/dbraw/zinc/92/74/45/572927445.db2.gz YQKAWALPGJBXPQ-SSDOTTSWSA-N 0 0 142.198 1.293 10 30 ADEERN C=C[C@@H](O)[C@@H](OC(C)=O)c1ccco1 238088875 572927491 /nfs/dbraw/zinc/92/74/91/572927491.db2.gz FUMXVXMFPPFXQL-PSASIEDQSA-N 0 0 196.202 1.431 10 30 ADEERN Cc1nc2ccc(C#N)nc2s1 141251964 572927513 /nfs/dbraw/zinc/92/75/13/572927513.db2.gz GJLMLRWYDREPPR-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN C#CCCCC(=O)N1[C@@H](C)C[C@@H]1C 308199110 572927529 /nfs/dbraw/zinc/92/75/29/572927529.db2.gz TWTIKZZYMMIQIY-UWVGGRQHSA-N 0 0 179.263 1.799 10 30 ADEERN C=CCCC[C@H](O)[C@@H]1COC(=O)O1 308199158 572927532 /nfs/dbraw/zinc/92/75/32/572927532.db2.gz OVHRDPSEKULZOG-YUMQZZPRSA-N 0 0 186.207 1.239 10 30 ADEERN C=C1C[C@H](O)C=C1C(C)C 141290848 572927611 /nfs/dbraw/zinc/92/76/11/572927611.db2.gz ALJZABIIHMECCB-QMMMGPOBSA-N 0 0 138.210 1.890 10 30 ADEERN COC(C)(C)CCOCCC=O 116757837 572927742 /nfs/dbraw/zinc/92/77/42/572927742.db2.gz HMLZLKJHCJDBRU-UHFFFAOYSA-N 0 0 174.240 1.407 10 30 ADEERN C=CC[C@H](C#Cc1ccccc1)NC=O 238085531 572927743 /nfs/dbraw/zinc/92/77/43/572927743.db2.gz BVFKOBWIKYPADQ-CYBMUJFWSA-N 0 0 199.253 1.729 10 30 ADEERN C=C(C)[C@@]1(O)CC[C@@H](C)C[C@H]1O 141238850 572927924 /nfs/dbraw/zinc/92/79/24/572927924.db2.gz VQUDROQOTVEBFZ-BBBLOLIVSA-N 0 0 170.252 1.475 10 30 ADEERN O/N=C/c1cc(Cl)c2c(c1)OCO2 57673401 572927845 /nfs/dbraw/zinc/92/78/45/572927845.db2.gz SMVMBFIGCZGAPN-XCVCLJGOSA-N 0 0 199.593 1.877 10 30 ADEERN CCC(C)(C)NC(=O)N[C@@H](C)C#N 141238477 572927860 /nfs/dbraw/zinc/92/78/60/572927860.db2.gz AQJUNNWKBQHMPE-ZETCQYMHSA-N 0 0 183.255 1.386 10 30 ADEERN C#CCCCCCCNC(C)=O 238085507 572927870 /nfs/dbraw/zinc/92/78/70/572927870.db2.gz OTBWIIJBJNQMPH-UHFFFAOYSA-N 0 0 167.252 1.706 10 30 ADEERN C#CCC(CC#C)C(=O)CC 141295482 572927927 /nfs/dbraw/zinc/92/79/27/572927927.db2.gz ZMHWBEYOARWVIG-UHFFFAOYSA-N 0 0 148.205 1.628 10 30 ADEERN C=C[C@H](O)c1cccc(C=O)c1 141251594 572928047 /nfs/dbraw/zinc/92/80/47/572928047.db2.gz MQNCLYZNBJIWQV-JTQLQIEISA-N 0 0 162.188 1.719 10 30 ADEERN C=C(C)CC[C@H](O)Cc1nccn1C 238085620 572928060 /nfs/dbraw/zinc/92/80/60/572928060.db2.gz OITCQMDXMJSNGU-JTQLQIEISA-N 0 0 194.278 1.680 10 30 ADEERN C=CC[C@@H]1NC(=O)O[C@H]1CC=C 238088719 572928070 /nfs/dbraw/zinc/92/80/70/572928070.db2.gz HWOSDMDLONDNHD-YUMQZZPRSA-N 0 0 167.208 1.616 10 30 ADEERN C=C[C@@H](CCCNC(C)=O)OC(C)=O 238087415 572928078 /nfs/dbraw/zinc/92/80/78/572928078.db2.gz RPIJDTRUYXMUIA-JTQLQIEISA-N 0 0 199.250 1.020 10 30 ADEERN C#Cc1cnc(C)cc1C 141268077 572928096 /nfs/dbraw/zinc/92/80/96/572928096.db2.gz RMKHKIGZVOBIOK-UHFFFAOYSA-N 0 0 131.178 1.680 10 30 ADEERN C[C@@H](CC=O)[C@H](C)CC=O 141173376 572928122 /nfs/dbraw/zinc/92/81/22/572928122.db2.gz RCLKUNILVQILDL-OCAPTIKFSA-N 0 0 142.198 1.437 10 30 ADEERN C=C[C@@H]1CO[C@H](OC)C[C@@H]1CCO 308201385 572928132 /nfs/dbraw/zinc/92/81/32/572928132.db2.gz QBVKCZGHUWNQEU-UTLUCORTSA-N 0 0 186.251 1.180 10 30 ADEERN C=CCc1noc([C@@H](N)CC)n1 308201475 572928138 /nfs/dbraw/zinc/92/81/38/572928138.db2.gz YOVOSIPMBZMBNM-LURJTMIESA-N 0 0 167.212 1.208 10 30 ADEERN C#CCCC(=O)OCc1cscn1 308200557 572928274 /nfs/dbraw/zinc/92/82/74/572928274.db2.gz XYCSDHXKFAAKQV-UHFFFAOYSA-N 0 0 195.243 1.600 10 30 ADEERN N#Cc1ccsc1C(=O)OCCF 308200494 572928285 /nfs/dbraw/zinc/92/82/85/572928285.db2.gz XTQWMPQZDBXGIK-UHFFFAOYSA-N 0 0 199.206 1.746 10 30 ADEERN C=C[C@@H]1CO[C@H](OC)C[C@H]1CCO 308201382 572928319 /nfs/dbraw/zinc/92/83/19/572928319.db2.gz QBVKCZGHUWNQEU-BBBLOLIVSA-N 0 0 186.251 1.180 10 30 ADEERN C=CC[C@@H](C=O)CO[C@H]1CCCCO1 238093291 572929498 /nfs/dbraw/zinc/92/94/98/572929498.db2.gz GMBXCPOUGJBMQK-QWRGUYRKSA-N 0 0 198.262 1.921 10 30 ADEERN C=C[C@@H]1CO[C@@H](OC)C[C@H]1CCO 308201384 572928445 /nfs/dbraw/zinc/92/84/45/572928445.db2.gz QBVKCZGHUWNQEU-OPRDCNLKSA-N 0 0 186.251 1.180 10 30 ADEERN C=C(OC)[C@H](O)Cc1ccccc1 308200856 572928484 /nfs/dbraw/zinc/92/84/84/572928484.db2.gz PRXCDIJPJPYYRL-LLVKDONJSA-N 0 0 178.231 1.750 10 30 ADEERN OCCCNN=C1CC2(CCC2)C1 308201747 572928491 /nfs/dbraw/zinc/92/84/91/572928491.db2.gz ZAAAFEYGOZWMJJ-UHFFFAOYSA-N 0 0 182.267 1.279 10 30 ADEERN C#CCC[C@@H](O)[C@@H](O)CCCCC 308201912 572928524 /nfs/dbraw/zinc/92/85/24/572928524.db2.gz QMFCUPNPZLMIQX-MNOVXSKESA-N 0 0 184.279 1.702 10 30 ADEERN C=CC[C@H](CC(=C)C)C(N)=O 238093146 572928559 /nfs/dbraw/zinc/92/85/59/572928559.db2.gz TXPPWZDWPAQMJA-MRVPVSSYSA-N 0 0 153.225 1.630 10 30 ADEERN C=CC[C@H]1C=CC[C@@H](CC=O)O1 238089294 572928661 /nfs/dbraw/zinc/92/86/61/572928661.db2.gz KQAQUNDZBKCABV-UWVGGRQHSA-N 0 0 166.220 1.865 10 30 ADEERN C=CC[C@@H](C#Cc1ccccc1)NC=O 238093548 572928690 /nfs/dbraw/zinc/92/86/90/572928690.db2.gz BVFKOBWIKYPADQ-ZDUSSCGKSA-N 0 0 199.253 1.729 10 30 ADEERN CCN[C@@H](C#N)c1cnc(OC)s1 308201458 572929982 /nfs/dbraw/zinc/92/99/82/572929982.db2.gz QDKJKDFEXDWUJX-LURJTMIESA-N 0 0 197.263 1.326 10 30 ADEERN CC(=O)CCC(C)(C=O)CCC(C)=O 238092734 572928763 /nfs/dbraw/zinc/92/87/63/572928763.db2.gz VSRYVQMDGLJMIQ-UHFFFAOYSA-N 0 0 198.262 1.930 10 30 ADEERN C=CC[C@@H](C=O)CO[C@@H]1CCCCO1 238093272 572928784 /nfs/dbraw/zinc/92/87/84/572928784.db2.gz GMBXCPOUGJBMQK-WDEREUQCSA-N 0 0 198.262 1.921 10 30 ADEERN N#Cc1ccc(/C=C2\CCNC2=O)cc1 199387481 572928850 /nfs/dbraw/zinc/92/88/50/572928850.db2.gz FKWHSEVXBBEGHY-YRNVUSSQSA-N 0 0 198.225 1.462 10 30 ADEERN CCN[C@H](C#N)c1cnc(OC)s1 308201462 572928955 /nfs/dbraw/zinc/92/89/55/572928955.db2.gz QDKJKDFEXDWUJX-ZCFIWIBFSA-N 0 0 197.263 1.326 10 30 ADEERN C#CC(C)(C)N1C(=O)Cc2ccccc21 238089351 572928971 /nfs/dbraw/zinc/92/89/71/572928971.db2.gz GRNSESZEKQFSEN-UHFFFAOYSA-N 0 0 199.253 1.988 10 30 ADEERN C=C(CCC(C)=O)COC(C)=O 238090895 572929003 /nfs/dbraw/zinc/92/90/03/572929003.db2.gz KAXOONWLUNBYMQ-UHFFFAOYSA-N 0 0 170.208 1.475 10 30 ADEERN C#CCSCc1ncnn1CCF 308202122 572929091 /nfs/dbraw/zinc/92/90/91/572929091.db2.gz ZJKRNZNTUHNWTN-UHFFFAOYSA-N 0 0 199.254 1.114 10 30 ADEERN C=CCC(=O)N[C@H](C=C)CC=C 238093508 572929163 /nfs/dbraw/zinc/92/91/63/572929163.db2.gz NKEUHEIAESDEGK-SECBINFHSA-N 0 0 165.236 1.809 10 30 ADEERN C=CC[C@H]1C=CC[C@H](CC=O)O1 238089226 572929179 /nfs/dbraw/zinc/92/91/79/572929179.db2.gz KQAQUNDZBKCABV-VHSXEESVSA-N 0 0 166.220 1.865 10 30 ADEERN CC(=O)O[C@H]1CCCC[C@@H]1CC=O 238093242 572929183 /nfs/dbraw/zinc/92/91/83/572929183.db2.gz GECKNQKVVZELQU-ZJUUUORDSA-N 0 0 184.235 1.697 10 30 ADEERN C=C(CCCO)C(=O)NC(C)(C)C 238093510 572929204 /nfs/dbraw/zinc/92/92/04/572929204.db2.gz WGQVRAXGKIEYGZ-UHFFFAOYSA-N 0 0 185.267 1.230 10 30 ADEERN C=C(CCC(C)=O)C(=O)NC(C)(C)C 238090768 572929217 /nfs/dbraw/zinc/92/92/17/572929217.db2.gz MRCSKBABLHPHTF-UHFFFAOYSA-N 0 0 197.278 1.827 10 30 ADEERN Cc1cc(C=NN)c2ccccc2n1 319975159 572929289 /nfs/dbraw/zinc/92/92/89/572929289.db2.gz LPDVGCXMLYCLML-UHFFFAOYSA-N 0 0 185.230 1.836 10 30 ADEERN CC(=O)O[C@H]1CCCC[C@H]1CC=O 238093655 572929387 /nfs/dbraw/zinc/92/93/87/572929387.db2.gz GECKNQKVVZELQU-UWVGGRQHSA-N 0 0 184.235 1.697 10 30 ADEERN CC(=O)CCC#CCCC(C)=O 238090662 572929487 /nfs/dbraw/zinc/92/94/87/572929487.db2.gz ZPKRJFABYOVLHE-UHFFFAOYSA-N 0 0 166.220 1.728 10 30 ADEERN C=C[C@@H]1CO[C@@H](OC)C[C@@H]1CCO 308201383 572929524 /nfs/dbraw/zinc/92/95/24/572929524.db2.gz 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CC(C)CC[C@H]1C[C@](C)(C=O)OC1=O 238126426 572936212 /nfs/dbraw/zinc/93/62/12/572936212.db2.gz MVIGIVZLWNWBSQ-GXSJLCMTSA-N 0 0 198.262 1.943 10 30 ADEERN C=CCC(=O)NCC(=O)OC(C)(C)C 238119276 572936262 /nfs/dbraw/zinc/93/62/62/572936262.db2.gz RUNABBCQHKOROY-UHFFFAOYSA-N 0 0 199.250 1.020 10 30 ADEERN C=CCOC(=O)C(=O)C(C)(C)C 238120686 572936323 /nfs/dbraw/zinc/93/63/23/572936323.db2.gz DCIGOERPHKREDF-UHFFFAOYSA-N 0 0 170.208 1.331 10 30 ADEERN C=CC[C@H](C(C)=O)[C@@H](O)[C@H]1CC1=C 308205934 572936578 /nfs/dbraw/zinc/93/65/78/572936578.db2.gz SUAXVSORWNAOSB-OUAUKWLOSA-N 0 0 180.247 1.705 10 30 ADEERN CCCC[C@H](C)NCC#N 50888806 572936707 /nfs/dbraw/zinc/93/67/07/572936707.db2.gz OKMUNSZUFGUEGZ-QMMMGPOBSA-N 0 0 140.230 1.678 10 30 ADEERN C=CCSCC(=O)N(C)CCC#N 308206216 572936807 /nfs/dbraw/zinc/93/68/07/572936807.db2.gz ZBLMTNPSDWQQKW-UHFFFAOYSA-N 0 0 198.291 1.278 10 30 ADEERN C#CCCC[C@H](O)c1coc(C)n1 308206208 572936848 /nfs/dbraw/zinc/93/68/48/572936848.db2.gz ZBGGHRUWOXTBMI-JTQLQIEISA-N 0 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POADDIGREHWAPU-IUCAKERBSA-N 0 0 156.225 1.251 10 30 ADEERN C=C(C)[C@@H](CC[NH3+])CCC(=O)[O-] 238111838 572938719 /nfs/dbraw/zinc/93/87/19/572938719.db2.gz QWBRHCRDJZJZHX-MRVPVSSYSA-N 0 0 171.240 1.392 10 30 ADEERN C=CC[C@@H](O)C[C@H](O)C(=C)C 238116444 572938722 /nfs/dbraw/zinc/93/87/22/572938722.db2.gz POADDIGREHWAPU-BDAKNGLRSA-N 0 0 156.225 1.251 10 30 ADEERN C=CCCN(C)C(=O)CC[C@@H](C)O 308195219 572938776 /nfs/dbraw/zinc/93/87/76/572938776.db2.gz QMTTUMSKNXCFCQ-SECBINFHSA-N 0 0 185.267 1.182 10 30 ADEERN COC[C@]1(C(C)C)CC[C@H](C=O)O1 308207194 572938818 /nfs/dbraw/zinc/93/88/18/572938818.db2.gz UGTDAPACDFGWQL-ZJUUUORDSA-N 0 0 186.251 1.406 10 30 ADEERN COC(C)(C)CC(=O)C1=COCC1 308195937 572938847 /nfs/dbraw/zinc/93/88/47/572938847.db2.gz MPNYUPFCVCNVFT-UHFFFAOYSA-N 0 0 184.235 1.675 10 30 ADEERN CN(CC=O)CCc1cccs1 86441240 572938857 /nfs/dbraw/zinc/93/88/57/572938857.db2.gz CMZVEDKUPCJHMS-UHFFFAOYSA-N 0 0 183.276 1.421 10 30 ADEERN C=CCCN(C)c1nccc(N)n1 308195298 572938859 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572939517 /nfs/dbraw/zinc/93/95/17/572939517.db2.gz URDOQRZQYOXXRF-MRVPVSSYSA-N 0 0 197.307 1.760 10 30 ADEERN C=CC[C@@H](N)c1nnc(C(C)(C)C)o1 238133634 572939575 /nfs/dbraw/zinc/93/95/75/572939575.db2.gz RVCAGGFJGYHDRL-SSDOTTSWSA-N 0 0 195.266 1.943 10 30 ADEERN CC[C@@H](C)CN(CC)C(=O)CS 86440621 572939603 /nfs/dbraw/zinc/93/96/03/572939603.db2.gz ZBGPUOUTDGANIZ-MRVPVSSYSA-N 0 0 189.324 1.811 10 30 ADEERN C#CC[C@@H](C)NC(=O)CCCSC 308197325 572939618 /nfs/dbraw/zinc/93/96/18/572939618.db2.gz UHJMBHQKQMLIIC-SECBINFHSA-N 0 0 199.319 1.658 10 30 ADEERN C#CCCC(=O)O[C@@H](C)C(=O)CC 308196878 572939663 /nfs/dbraw/zinc/93/96/63/572939663.db2.gz RQMDNAWFYOXEJX-QMMMGPOBSA-N 0 0 182.219 1.311 10 30 ADEERN C=C/C=C\CCN(C)CCC#N 713641797 572939710 /nfs/dbraw/zinc/93/97/10/572939710.db2.gz BMKSIEAMMBOJBH-PLNGDYQASA-N 0 0 164.252 1.964 10 30 ADEERN C=C[C@@H](CC(=O)C(C)(C)C)NC(C)=O 238137371 572939719 /nfs/dbraw/zinc/93/97/19/572939719.db2.gz XPXIEJNCZAWOSM-VIFPVBQESA-N 0 0 197.278 1.682 10 30 ADEERN 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GMUMKYLOLSQXMT-YUMQZZPRSA-N 0 0 176.223 1.330 10 30 ADEERN CN(C)Nc1cccc(C#N)c1 227626900 573009228 /nfs/dbraw/zinc/00/92/28/573009228.db2.gz XPULGRYIQCMAKV-UHFFFAOYSA-N 0 0 161.208 1.447 10 30 ADEERN N#C[C@@H](OC(N)=O)c1ccccc1 113487197 573008579 /nfs/dbraw/zinc/00/85/79/573008579.db2.gz SOZHMAAYBCVWEO-MRVPVSSYSA-N 0 0 176.175 1.347 10 30 ADEERN Cc1cc(-c2ncsc2C#N)no1 259598727 573008593 /nfs/dbraw/zinc/00/85/93/573008593.db2.gz FZGSUELOGZDVKE-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN N#C[C@H]1CCC[C@@H]1n1cnc(N)c1 259598632 573008596 /nfs/dbraw/zinc/00/85/96/573008596.db2.gz GMUMKYLOLSQXMT-SFYZADRCSA-N 0 0 176.223 1.330 10 30 ADEERN CCOCCC[C@]1(C#N)CCCN1 308222070 573008624 /nfs/dbraw/zinc/00/86/24/573008624.db2.gz OSMDPFAFWWVPAI-JTQLQIEISA-N 0 0 182.267 1.449 10 30 ADEERN CCCC[C@@H](C)C#CCO 238251584 573008698 /nfs/dbraw/zinc/00/86/98/573008698.db2.gz BOGJBWZNQJVKOS-SECBINFHSA-N 0 0 140.226 1.808 10 30 ADEERN CC[C@H](C)C/C=N/O 113435904 573008707 /nfs/dbraw/zinc/00/87/07/573008707.db2.gz HMGWXPZPARCQSH-YXXZKMSWSA-N 0 0 115.176 1.883 10 30 ADEERN O=CCC#CCN1CCc2ccccc21 258221042 573008747 /nfs/dbraw/zinc/00/87/47/573008747.db2.gz YOTLXBVQAILUNM-UHFFFAOYSA-N 0 0 199.253 1.642 10 30 ADEERN CSc1ccc(C(=O)[C@H]2CO2)cc1 259308179 573008783 /nfs/dbraw/zinc/00/87/83/573008783.db2.gz SRPVVJZIYFVYQB-SECBINFHSA-N 0 0 194.255 1.990 10 30 ADEERN C=CC[C@H](O)C1([C@H](O)CC=C)CC1 308222143 573008804 /nfs/dbraw/zinc/00/88/04/573008804.db2.gz OUVXCPGRUMPQGZ-AOOOYVTPSA-N 0 0 182.263 1.641 10 30 ADEERN Cn1ccc(-c2noc(C#N)c2N)c1 259307444 573008822 /nfs/dbraw/zinc/00/88/22/573008822.db2.gz CCRZJVCHROVXPD-UHFFFAOYSA-N 0 0 188.190 1.134 10 30 ADEERN CN1c2cccc(O)c2C[C@H]1CC=O 258220585 573008895 /nfs/dbraw/zinc/00/88/95/573008895.db2.gz PDUNRHULKQUMBC-MRVPVSSYSA-N 0 0 191.230 1.342 10 30 ADEERN N#Cc1cnc(C2CC2)n1-c1cc[nH]n1 259305809 573008924 /nfs/dbraw/zinc/00/89/24/573008924.db2.gz IZWUBFAPKINZKP-UHFFFAOYSA-N 0 0 199.217 1.344 10 30 ADEERN CC1=C[C@@](C)(CO)CCC1=O 238251818 573008926 /nfs/dbraw/zinc/00/89/26/573008926.db2.gz ZURWISUIFFXQLY-VIFPVBQESA-N 0 0 154.209 1.294 10 30 ADEERN C=CCCC1=C(C)[C@H](O)CC1=O 196991534 573008937 /nfs/dbraw/zinc/00/89/37/573008937.db2.gz RGYIMJRALZHRSU-SECBINFHSA-N 0 0 166.220 1.603 10 30 ADEERN C=C(CO)C[C@H]1CCCS1 258218588 573008982 /nfs/dbraw/zinc/00/89/82/573008982.db2.gz OOQBEWCFOAFTHO-MRVPVSSYSA-N 0 0 158.266 1.821 10 30 ADEERN C=CCCC1=C(C)[C@@H](O)CC1=O 196991524 573008988 /nfs/dbraw/zinc/00/89/88/573008988.db2.gz RGYIMJRALZHRSU-VIFPVBQESA-N 0 0 166.220 1.603 10 30 ADEERN CC1=C[C@@](C)(O)C=C(Cl)C1=O 238252027 573009005 /nfs/dbraw/zinc/00/90/05/573009005.db2.gz TYSGZHFPMKXGJG-MRVPVSSYSA-N 0 0 172.611 1.389 10 30 ADEERN N#C[C@@H](N)c1cc[nH]c2cc(=O)ccc1-2 259598909 573009030 /nfs/dbraw/zinc/00/90/30/573009030.db2.gz LXZMHRJTVLSOAB-SNVBAGLBSA-N 0 0 199.213 1.464 10 30 ADEERN C=C(CC=O)[C@H]1CCCC[N@H+]1C 258221844 573009079 /nfs/dbraw/zinc/00/90/79/573009079.db2.gz OZCIONGIXBCQDT-SNVBAGLBSA-N 0 0 167.252 1.616 10 30 ADEERN CC(C)(C)CC[C@@](C)(C#N)NCCO 308474870 573009090 /nfs/dbraw/zinc/00/90/90/573009090.db2.gz KRHDWAPUFKNDRM-NSHDSACASA-N 0 0 198.310 1.677 10 30 ADEERN O=CCc1cnc([C@@H]2CCSC2)o1 258219752 573009100 /nfs/dbraw/zinc/00/91/00/573009100.db2.gz UZPUXKLVFOXCKD-SSDOTTSWSA-N 0 0 197.259 1.637 10 30 ADEERN CSc1ccc(C(=O)[C@@H]2CO2)cc1 259308181 573009125 /nfs/dbraw/zinc/00/91/25/573009125.db2.gz SRPVVJZIYFVYQB-VIFPVBQESA-N 0 0 194.255 1.990 10 30 ADEERN C[C@@H]1CC[C@@H]2N[C@@H](C#N)C[C@@H]2C1 259598464 573009127 /nfs/dbraw/zinc/00/91/27/573009127.db2.gz GKMFQDNCLLXGAQ-RGOKHQFPSA-N 0 0 164.252 1.677 10 30 ADEERN N#C[C@@H]1CCC[C@H]1n1cnc(N)c1 259598629 573009152 /nfs/dbraw/zinc/00/91/52/573009152.db2.gz GMUMKYLOLSQXMT-JGVFFNPUSA-N 0 0 176.223 1.330 10 30 ADEERN N#Cc1cnn2c(Cl)ccc(N)c12 259598760 573009250 /nfs/dbraw/zinc/00/92/50/573009250.db2.gz GAIPNLFHVYGGPB-UHFFFAOYSA-N 0 0 192.609 1.442 10 30 ADEERN Cc1c([C@H](C#N)C2CC2)cnn1C 259598532 573009349 /nfs/dbraw/zinc/00/93/49/573009349.db2.gz GLPJGORXMXLHIJ-SECBINFHSA-N 0 0 175.235 1.746 10 30 ADEERN OC[C@H](CS)c1ccco1 258219377 573009354 /nfs/dbraw/zinc/00/93/54/573009354.db2.gz QRIQALQNUZMTIR-ZCFIWIBFSA-N 0 0 158.222 1.285 10 30 ADEERN CC1=C2C=CC(=O)[C@]2(C)CCC1=O 238251139 573009369 /nfs/dbraw/zinc/00/93/69/573009369.db2.gz CJPJSVOQYHZIPC-LLVKDONJSA-N 0 0 176.215 1.811 10 30 ADEERN Cc1nn(CCC[C@H]2CO2)c(C)c1C 308475004 573009407 /nfs/dbraw/zinc/00/94/07/573009407.db2.gz JDKZNGJJGZLQQG-NSHDSACASA-N 0 0 194.278 1.987 10 30 ADEERN CC(C)[C@](N)(C#N)C1CC1 104557399 573009438 /nfs/dbraw/zinc/00/94/38/573009438.db2.gz DAFZPYUOADYPFN-MRVPVSSYSA-N 0 0 138.214 1.273 10 30 ADEERN CCC[C@@](C)(C#N)CCO 238251028 573009497 /nfs/dbraw/zinc/00/94/97/573009497.db2.gz SNFDMQAONUCFBS-MRVPVSSYSA-N 0 0 141.214 1.699 10 30 ADEERN CCN(C)N=Cc1ncc(C)n1C 308221831 573009666 /nfs/dbraw/zinc/00/96/66/573009666.db2.gz LNMCAXTURCFXAB-UHFFFAOYSA-N 0 0 180.255 1.014 10 30 ADEERN N#C[C@H](N)c1cc[nH]c2cc(=O)ccc1-2 259598903 573009766 /nfs/dbraw/zinc/00/97/66/573009766.db2.gz LXZMHRJTVLSOAB-JTQLQIEISA-N 0 0 199.213 1.464 10 30 ADEERN CCN(CC)[C@@H]1CCO[C@H]1C#N 238256974 573009783 /nfs/dbraw/zinc/00/97/83/573009783.db2.gz MVZJYXOQCHHANP-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN N#Cc1csc(-c2ncco2)n1 259598558 573009843 /nfs/dbraw/zinc/00/98/43/573009843.db2.gz GLXSISUMGLPMCW-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN C=CCCCNC(=O)NCCC#N 308222397 573009893 /nfs/dbraw/zinc/00/98/93/573009893.db2.gz DCDQQVUAVSOQEV-UHFFFAOYSA-N 0 0 181.239 1.165 10 30 ADEERN C[C@@H]1CC[C@@H]2N[C@@H](C#N)C[C@H]2C1 259598459 573009907 /nfs/dbraw/zinc/00/99/07/573009907.db2.gz GKMFQDNCLLXGAQ-KYXWUPHJSA-N 0 0 164.252 1.677 10 30 ADEERN C[C@@H]1CC[C@@H]2N[C@H](C#N)C[C@H]2C1 259598449 573009930 /nfs/dbraw/zinc/00/99/30/573009930.db2.gz GKMFQDNCLLXGAQ-IMSYWVGJSA-N 0 0 164.252 1.677 10 30 ADEERN CC(C)[C@@](N)(C#N)C1CC1 104557392 573010017 /nfs/dbraw/zinc/01/00/17/573010017.db2.gz DAFZPYUOADYPFN-QMMMGPOBSA-N 0 0 138.214 1.273 10 30 ADEERN CC(C)(C)CC[C@](C)(C#N)NCCO 308474869 573010045 /nfs/dbraw/zinc/01/00/45/573010045.db2.gz KRHDWAPUFKNDRM-LLVKDONJSA-N 0 0 198.310 1.677 10 30 ADEERN C=CC[C@H](O)c1cnc(OC)nc1 308222041 573010091 /nfs/dbraw/zinc/01/00/91/573010091.db2.gz ORNJEHIBHMPYHH-QMMMGPOBSA-N 0 0 180.207 1.095 10 30 ADEERN N#C[C@@H]1COCc2ccccc21 113519823 573010283 /nfs/dbraw/zinc/01/02/83/573010283.db2.gz AJTBQFVRDVFWLA-SECBINFHSA-N 0 0 159.188 1.824 10 30 ADEERN C=C(CCO)c1ccc(O)cc1 258220161 573010306 /nfs/dbraw/zinc/01/03/06/573010306.db2.gz OTEAHTZBVXUFFN-UHFFFAOYSA-N 0 0 164.204 1.788 10 30 ADEERN C=C(C[C@@H]1CCC[N@H+]1C)C(=O)[O-] 258221724 573010436 /nfs/dbraw/zinc/01/04/36/573010436.db2.gz OUUMQHKDMLKNTF-QMMMGPOBSA-N 0 0 169.224 1.112 10 30 ADEERN C=CCN(CC)C(=O)CCCC#N 308221514 573010454 /nfs/dbraw/zinc/01/04/54/573010454.db2.gz LKRSFBGBJNDAHM-UHFFFAOYSA-N 0 0 180.251 1.715 10 30 ADEERN COCCCCN=N[C@H](C)COC 308475291 573010467 /nfs/dbraw/zinc/01/04/67/573010467.db2.gz LRQQEDBOMMBNET-SECBINFHSA-N 0 0 188.271 1.023 10 30 ADEERN C=C(CC(=O)OC)[C@@H]1CCCO1 258218380 573010478 /nfs/dbraw/zinc/01/04/78/573010478.db2.gz ONDNLYGVCJOUBT-QMMMGPOBSA-N 0 0 170.208 1.285 10 30 ADEERN Cc1c([C@@H](C#N)C2CC2)cnn1C 259598538 573010501 /nfs/dbraw/zinc/01/05/01/573010501.db2.gz GLPJGORXMXLHIJ-VIFPVBQESA-N 0 0 175.235 1.746 10 30 ADEERN Cc1noc(C)c1-c1[nH]cnc1C#N 259598908 573010514 /nfs/dbraw/zinc/01/05/14/573010514.db2.gz AHXBPDGEHAHEGO-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN C=CCN(CC)C(=O)C1=CCCO1 308222268 573010632 /nfs/dbraw/zinc/01/06/32/573010632.db2.gz LSCCVTALLUYPTM-UHFFFAOYSA-N 0 0 181.235 1.325 10 30 ADEERN N#C[C@@H]1NCCSc2ccccc21 259598483 573010712 /nfs/dbraw/zinc/01/07/12/573010712.db2.gz FXFPDPCLGVTZDF-VIFPVBQESA-N 0 0 190.271 1.947 10 30 ADEERN Cc1cccc(C#N)c1NCCCO 221049502 573010828 /nfs/dbraw/zinc/01/08/28/573010828.db2.gz FPVRVDKPSNMOPS-UHFFFAOYSA-N 0 0 190.246 1.661 10 30 ADEERN N#Cc1cc[nH]c2nccc(=O)c1-2 259598648 573010829 /nfs/dbraw/zinc/01/08/29/573010829.db2.gz GMZHRTVCRKXMKN-UHFFFAOYSA-N 0 0 171.159 1.207 10 30 ADEERN C=C(C(=O)[O-])C1CC[NH+](CC)CC1 258220081 573010834 /nfs/dbraw/zinc/01/08/34/573010834.db2.gz OSCZKXAHOGDWRN-UHFFFAOYSA-N 0 0 183.251 1.359 10 30 ADEERN CC(C)(O)C#CC(=O)c1ccncc1 113514500 573010919 /nfs/dbraw/zinc/01/09/19/573010919.db2.gz GXXQOTKICMIEBJ-UHFFFAOYSA-N 0 0 189.214 1.039 10 30 ADEERN Cc1ccc(N[C@@H](S)NN)cc1 104558635 573010921 /nfs/dbraw/zinc/01/09/21/573010921.db2.gz FMDBNUXGDKTJKJ-MRVPVSSYSA-N 0 0 183.280 1.084 10 30 ADEERN C=CCCC(=O)O[C@@H]1CCCOC1 308221844 573010964 /nfs/dbraw/zinc/01/09/64/573010964.db2.gz CUWAVSWCXWXDBQ-SECBINFHSA-N 0 0 184.235 1.675 10 30 ADEERN N#CC[C@@H]1CC(=O)c2nnsc2C1 259598702 573010979 /nfs/dbraw/zinc/01/09/79/573010979.db2.gz FZABSBVDQSTHEL-RXMQYKEDSA-N 0 0 193.231 1.197 10 30 ADEERN Cc1cc(C#N)ccc1NN 104560903 573010988 /nfs/dbraw/zinc/01/09/88/573010988.db2.gz NSOPFYGCXYGKKW-UHFFFAOYSA-N 0 0 147.181 1.152 10 30 ADEERN CN1c2cccc(O)c2C[C@@H]1CC=O 258220588 573011001 /nfs/dbraw/zinc/01/10/01/573011001.db2.gz PDUNRHULKQUMBC-QMMMGPOBSA-N 0 0 191.230 1.342 10 30 ADEERN C=CCC[C@](C)(O)c1c(C)cnn1C 308474311 573011018 /nfs/dbraw/zinc/01/10/18/573011018.db2.gz KLIKMHRSSZGLRA-NSHDSACASA-N 0 0 194.278 1.902 10 30 ADEERN CCC/C=C(/CC#N)NN 104559809 573011059 /nfs/dbraw/zinc/01/10/59/573011059.db2.gz QUMPMTHTVYHUFV-DAXSKMNVSA-N 0 0 139.202 1.047 10 30 ADEERN C#CCNC(=O)/C=C(/C)C(C)(C)C 308222378 573011088 /nfs/dbraw/zinc/01/10/88/573011088.db2.gz DAORLPDGGQRLPL-HJWRWDBZSA-N 0 0 179.263 1.728 10 30 ADEERN CCC(CC)=C(CC#N)NN 104560749 573011094 /nfs/dbraw/zinc/01/10/94/573011094.db2.gz HOMGYDBUCVKWDF-UHFFFAOYSA-N 0 0 153.229 1.437 10 30 ADEERN O=CCc1cnc(C2CCOCC2)o1 258219697 573011109 /nfs/dbraw/zinc/01/11/09/573011109.db2.gz UZDPJPWKXGSDJO-UHFFFAOYSA-N 0 0 195.218 1.310 10 30 ADEERN N#C[C@H]1COCc2ccccc21 113519825 573011120 /nfs/dbraw/zinc/01/11/20/573011120.db2.gz AJTBQFVRDVFWLA-VIFPVBQESA-N 0 0 159.188 1.824 10 30 ADEERN C/C=N/[C@H](NN)c1cc(F)cc(F)c1 104560876 573011188 /nfs/dbraw/zinc/01/11/88/573011188.db2.gz KZUXINQCRVMSJD-QOIAGVEOSA-N 0 0 199.204 1.517 10 30 ADEERN Cc1ccc(C)c(N[C@H](S)NN)c1 104559860 573011710 /nfs/dbraw/zinc/01/17/10/573011710.db2.gz OYNHTTPNFYPPSB-VIFPVBQESA-N 0 0 197.307 1.392 10 30 ADEERN C/C=N/[C@@H](NN)c1ccc(C)cc1 104560859 573011748 /nfs/dbraw/zinc/01/17/48/573011748.db2.gz VYJPUCDNHKZALP-QCFWROPGSA-N 0 0 177.251 1.548 10 30 ADEERN Cc1nn(CCC[C@@H]2CO2)c(C)c1C 308475001 573011788 /nfs/dbraw/zinc/01/17/88/573011788.db2.gz JDKZNGJJGZLQQG-LLVKDONJSA-N 0 0 194.278 1.987 10 30 ADEERN Cc1ccc(N[C@H](S)NN)cc1 104558630 573011815 /nfs/dbraw/zinc/01/18/15/573011815.db2.gz FMDBNUXGDKTJKJ-QMMMGPOBSA-N 0 0 183.280 1.084 10 30 ADEERN C/C=N/[C@H](NN)c1ccc(C)cc1 104560855 573011897 /nfs/dbraw/zinc/01/18/97/573011897.db2.gz VYJPUCDNHKZALP-DGMHVDDXSA-N 0 0 177.251 1.548 10 30 ADEERN C/C=N/[C@H](NN)c1ccc(F)cc1 104560865 573011967 /nfs/dbraw/zinc/01/19/67/573011967.db2.gz FJFNRZJXCGRXRZ-IOJBQRNLSA-N 0 0 181.214 1.378 10 30 ADEERN CCOC1=CC(=O)C[C@@H]1C 238253340 573011970 /nfs/dbraw/zinc/01/19/70/573011970.db2.gz SXFJXOXDQGKZEK-LURJTMIESA-N 0 0 140.182 1.516 10 30 ADEERN N#Cc1cc(F)c(NN)nc1Cl 104562160 573012035 /nfs/dbraw/zinc/01/20/35/573012035.db2.gz LLXVUFLVBQZBOY-UHFFFAOYSA-N 0 0 186.577 1.031 10 30 ADEERN CCC[C@@H](O)C#CCC(C)(C)O 238252578 573012043 /nfs/dbraw/zinc/01/20/43/573012043.db2.gz DWTWOHFJCFINNH-SECBINFHSA-N 0 0 170.252 1.312 10 30 ADEERN C/C(=N/[S@](C)=O)c1ccccc1 210254945 573012082 /nfs/dbraw/zinc/01/20/82/573012082.db2.gz DVYFODSDAHEOPV-CUZBXDDWSA-N 0 0 181.260 1.789 10 30 ADEERN C=C(C(=O)OCC)C(F)(F)F 113528373 573012109 /nfs/dbraw/zinc/01/21/09/573012109.db2.gz WFGNYCOGRUOTEB-UHFFFAOYSA-N 0 0 168.114 1.668 10 30 ADEERN CC(C)(C)N1CC[C@@H](C#N)OC1=O 259308816 573012174 /nfs/dbraw/zinc/01/21/74/573012174.db2.gz MANVLPWVQXDCOB-ZETCQYMHSA-N 0 0 182.223 1.519 10 30 ADEERN CCOC1=CC(=O)C12CCC2 238253171 573012181 /nfs/dbraw/zinc/01/21/81/573012181.db2.gz HGAMNIHUGODKJN-UHFFFAOYSA-N 0 0 152.193 1.660 10 30 ADEERN Cc1ccccc1N[C@H](S)NN 104558614 573012232 /nfs/dbraw/zinc/01/22/32/573012232.db2.gz KITPAMQDTZQAGC-QMMMGPOBSA-N 0 0 183.280 1.084 10 30 ADEERN CC1(C=O)C2CC1C2 238253236 573012247 /nfs/dbraw/zinc/01/22/47/573012247.db2.gz VESTZBXCLPTPKA-UHFFFAOYSA-N 0 0 110.156 1.231 10 30 ADEERN CC1(C)C[C@]1(Br)C=O 238253044 573012270 /nfs/dbraw/zinc/01/22/70/573012270.db2.gz KRUTWRIULXRMPC-LURJTMIESA-N 0 0 177.041 1.749 10 30 ADEERN Cn1c(C#N)cnc1Cc1cccnc1 259308567 573012271 /nfs/dbraw/zinc/01/22/71/573012271.db2.gz JCXOAMVOEAOACC-UHFFFAOYSA-N 0 0 198.229 1.278 10 30 ADEERN C#CC[C@]1(CO)COC(C)(C)C1 238252943 573012276 /nfs/dbraw/zinc/01/22/76/573012276.db2.gz HPRRAWAJVBHOFF-JTQLQIEISA-N 0 0 168.236 1.187 10 30 ADEERN C#CC[C@H](CC)NC(=O)N1CCCC1 128296680 573012316 /nfs/dbraw/zinc/01/23/16/573012316.db2.gz HGUHDLYKLGOVGH-JTQLQIEISA-N 0 0 194.278 1.594 10 30 ADEERN COc1cc(CC=O)c(F)cc1C#N 113515426 573012329 /nfs/dbraw/zinc/01/23/29/573012329.db2.gz JQFKKMDALIEUSV-UHFFFAOYSA-N 0 0 193.177 1.447 10 30 ADEERN OC[C@@H](CS)c1ccco1 258219375 573012377 /nfs/dbraw/zinc/01/23/77/573012377.db2.gz QRIQALQNUZMTIR-LURJTMIESA-N 0 0 158.222 1.285 10 30 ADEERN C=C[C@@H]1OCC2=C(C)C(=O)C[C@H]21 238253061 573012444 /nfs/dbraw/zinc/01/24/44/573012444.db2.gz CSXIMMIOBZEUSW-XCBNKYQSSA-N 0 0 164.204 1.477 10 30 ADEERN C=C1CC(C)=C2COCC[C@]12C=O 238253029 573012506 /nfs/dbraw/zinc/01/25/06/573012506.db2.gz AXYXVUFQJYCXMI-NSHDSACASA-N 0 0 178.231 1.868 10 30 ADEERN Cc1nnc([C@H](C#N)C2CC2)[nH]1 259595427 573012515 /nfs/dbraw/zinc/01/25/15/573012515.db2.gz CHCBGMDEWDGMAJ-SSDOTTSWSA-N 0 0 162.196 1.130 10 30 ADEERN CC#C[C@@](C)(O)[C@@H]1CCCCO1 642826403 573012537 /nfs/dbraw/zinc/01/25/37/573012537.db2.gz SIPFLLWHMYLHEB-VHSXEESVSA-N 0 0 168.236 1.330 10 30 ADEERN CC[C@H]1CCC(=NO)C1=O 395044006 573012573 /nfs/dbraw/zinc/01/25/73/573012573.db2.gz HRWFUIVFEFVBLQ-YFKPBYRVSA-N 0 0 141.170 1.206 10 30 ADEERN 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CCO[C@@H](C=O)C(F)(F)F 258526352 573031320 /nfs/dbraw/zinc/03/13/20/573031320.db2.gz MWEVUGHTAMUPFE-BYPYZUCNSA-N 0 0 156.103 1.153 10 30 ADEERN C#CC[C@]1(C)C=C[C@H](O)C=C1C 238248146 573031397 /nfs/dbraw/zinc/03/13/97/573031397.db2.gz GUFHJNNRWXPCIB-WDEREUQCSA-N 0 0 162.232 1.893 10 30 ADEERN CCN[C@@H](CS)C(F)(F)F 238256646 573031407 /nfs/dbraw/zinc/03/14/07/573031407.db2.gz DFOUMLLVRZLOJJ-BYPYZUCNSA-N 0 0 173.203 1.457 10 30 ADEERN CSC[C@H](C)[C@@H](C)C=O 113741196 573031486 /nfs/dbraw/zinc/03/14/86/573031486.db2.gz BELMEIIZMWSHCC-BQBZGAKWSA-N 0 0 146.255 1.821 10 30 ADEERN C#CC[C@@]1(C)C=C[C@H](O)C=C1C 238248158 573031762 /nfs/dbraw/zinc/03/17/62/573031762.db2.gz GUFHJNNRWXPCIB-QWRGUYRKSA-N 0 0 162.232 1.893 10 30 ADEERN N#CC[C@@H](N)c1cccc(F)c1N 104578735 573031707 /nfs/dbraw/zinc/03/17/07/573031707.db2.gz DZBANAHCZIUYQI-MRVPVSSYSA-N 0 0 179.198 1.321 10 30 ADEERN N#CC[C@@H]([NH3+])c1ccccc1[S-] 104579528 573031745 /nfs/dbraw/zinc/03/17/45/573031745.db2.gz GMAQZGQQNNMRRL-MRVPVSSYSA-N 0 0 178.260 1.889 10 30 ADEERN N#C[C@@H]1CC[C@@H](c2ccncc2)N1 259596986 573031814 /nfs/dbraw/zinc/03/18/14/573031814.db2.gz LVSSCDFTJGVESI-UWVGGRQHSA-N 0 0 173.219 1.398 10 30 ADEERN N#C[C@H]1CC[C@H](c2ccncc2)N1 259596983 573031823 /nfs/dbraw/zinc/03/18/23/573031823.db2.gz LVSSCDFTJGVESI-NXEZZACHSA-N 0 0 173.219 1.398 10 30 ADEERN OCC#CC1CCCC1 141816723 573031859 /nfs/dbraw/zinc/03/18/59/573031859.db2.gz QOWCHUPSOMSCDL-UHFFFAOYSA-N 0 0 124.183 1.172 10 30 ADEERN C#C[C@@H](C)[C@@H](O)COC(=O)C(C)(C)C 308485564 573031892 /nfs/dbraw/zinc/03/18/92/573031892.db2.gz LKECDBXRLVCMHE-BDAKNGLRSA-N 0 0 198.262 1.206 10 30 ADEERN COc1cccc2c1O[C@H](CC#N)C2 259597393 573031893 /nfs/dbraw/zinc/03/18/93/573031893.db2.gz YZTIIDWFIRCGHO-SECBINFHSA-N 0 0 189.214 1.912 10 30 ADEERN CC1C(=O)CCC1=C[C@H]1CO1 238248456 573031909 /nfs/dbraw/zinc/03/19/09/573031909.db2.gz HUEDXLHCZADDND-QMMMGPOBSA-N 0 0 152.193 1.455 10 30 ADEERN CCO[C@H](C=O)C(F)(F)F 258526360 573032041 /nfs/dbraw/zinc/03/20/41/573032041.db2.gz MWEVUGHTAMUPFE-SCSAIBSYSA-N 0 0 156.103 1.153 10 30 ADEERN Cc1cc([C@@H](N)CC#N)ccc1N 104579593 573032129 /nfs/dbraw/zinc/03/21/29/573032129.db2.gz BWKGOQHZUFZUII-JTQLQIEISA-N 0 0 175.235 1.491 10 30 ADEERN N#CCNCCCn1cc(Cl)cn1 308236610 573032281 /nfs/dbraw/zinc/03/22/81/573032281.db2.gz WGNCBMIELLVJIA-UHFFFAOYSA-N 0 0 198.657 1.040 10 30 ADEERN N#CC[C@@H](N)c1ccc(N)c(F)c1 104579171 573032497 /nfs/dbraw/zinc/03/24/97/573032497.db2.gz QRXZJORSJQVIPJ-MRVPVSSYSA-N 0 0 179.198 1.321 10 30 ADEERN Cc1cccc([C@H](N)CC#N)c1N 104577073 573032542 /nfs/dbraw/zinc/03/25/42/573032542.db2.gz DDZWFUVZGYBRDX-SECBINFHSA-N 0 0 175.235 1.491 10 30 ADEERN C#CCCOC(=O)C1CC(F)(F)C1 308183885 573032631 /nfs/dbraw/zinc/03/26/31/573032631.db2.gz IDPVMVXPMYOSEI-UHFFFAOYSA-N 0 0 188.173 1.598 10 30 ADEERN Cc1cc(N)oc1CC#N 259597826 573032678 /nfs/dbraw/zinc/03/26/78/573032678.db2.gz CNDLRPVJTBVJMZ-UHFFFAOYSA-N 0 0 136.154 1.236 10 30 ADEERN CC1=C([C@@H]2C[C@H]2C=O)CCCC1=O 238249560 573032701 /nfs/dbraw/zinc/03/27/01/573032701.db2.gz CPVKRDZACTVRNI-WCBMZHEXSA-N 0 0 178.231 1.891 10 30 ADEERN C#CC[C@@H](CC)NC(=O)C(C)(C)F 308236202 573032711 /nfs/dbraw/zinc/03/27/11/573032711.db2.gz WDGPKCBBWNSTSJ-MRVPVSSYSA-N 0 0 185.242 1.653 10 30 ADEERN C=CCSCC(=O)N[C@@H](C#N)CC 308234928 573032751 /nfs/dbraw/zinc/03/27/51/573032751.db2.gz QLOBJZMLQMAOJT-MRVPVSSYSA-N 0 0 198.291 1.324 10 30 ADEERN N#CC[C@H](N)c1cccc(N)c1 104579037 573032760 /nfs/dbraw/zinc/03/27/60/573032760.db2.gz GKKNPGRGYATMRN-VIFPVBQESA-N 0 0 161.208 1.182 10 30 ADEERN C=C([C@H](O)[C@H](C)OC)C(F)(F)F 308106441 573032778 /nfs/dbraw/zinc/03/27/78/573032778.db2.gz IDGWWDKVQRNBGN-WDSKDSINSA-N 0 0 184.157 1.501 10 30 ADEERN O=C[C@H]1Cc2cc(F)ccc21 258526320 573033666 /nfs/dbraw/zinc/03/36/66/573033666.db2.gz MWCAVKZQANGINA-SSDOTTSWSA-N 0 0 150.152 1.664 10 30 ADEERN Cc1cccc([C@@H](N)CC#N)c1N 104577075 573032835 /nfs/dbraw/zinc/03/28/35/573032835.db2.gz DDZWFUVZGYBRDX-VIFPVBQESA-N 0 0 175.235 1.491 10 30 ADEERN Cc1cc(N=[N+]=[N-])c(C(N)=O)c(C)n1 87975770 573032838 /nfs/dbraw/zinc/03/28/38/573032838.db2.gz VZWWAQGZGVYGBW-UHFFFAOYSA-N 0 0 191.194 1.739 10 30 ADEERN Cc1ccncc1CC=O 85442147 573032847 /nfs/dbraw/zinc/03/28/47/573032847.db2.gz HRGIXSVKBYVOFH-UHFFFAOYSA-N 0 0 135.166 1.131 10 30 ADEERN N#CC[C@@H]([NH3+])c1ccc([S-])cc1 104578671 573032954 /nfs/dbraw/zinc/03/29/54/573032954.db2.gz UBMJCXOGMFOKNJ-SECBINFHSA-N 0 0 178.260 1.889 10 30 ADEERN N#Cc1ncc2c(N)csc2n1 259315114 573032959 /nfs/dbraw/zinc/03/29/59/573032959.db2.gz JRVFORDMENPYST-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN N#CC[C@H](N)c1ccc(N)c(F)c1 104579173 573032983 /nfs/dbraw/zinc/03/29/83/573032983.db2.gz QRXZJORSJQVIPJ-QMMMGPOBSA-N 0 0 179.198 1.321 10 30 ADEERN CCc1cc2noc(C#N)c2[nH]1 259312229 573033029 /nfs/dbraw/zinc/03/30/29/573033029.db2.gz JNTOKHPYNDOPEP-UHFFFAOYSA-N 0 0 161.164 1.590 10 30 ADEERN C[C@H](CC(F)(F)F)NCC#N 235444642 573033057 /nfs/dbraw/zinc/03/30/57/573033057.db2.gz GHZZPSMUMXLOAD-RXMQYKEDSA-N 0 0 166.146 1.440 10 30 ADEERN CCC(=O)/C=C\C[C@H](O)[C@@H](O)CC 308235043 573033063 /nfs/dbraw/zinc/03/30/63/573033063.db2.gz VLMVQKIGICTJRY-QEJZFVATSA-N 0 0 186.251 1.044 10 30 ADEERN Cc1ccncc1[C@@](C)(O)CC=O 85440603 573033109 /nfs/dbraw/zinc/03/31/09/573033109.db2.gz WHWMGSOGKBJPET-JTQLQIEISA-N 0 0 179.219 1.187 10 30 ADEERN Cc1c(O)cccc1[C@@H](N)CC#N 104579079 573033142 /nfs/dbraw/zinc/03/31/42/573033142.db2.gz HSDYRWIFQGRAFC-VIFPVBQESA-N 0 0 176.219 1.614 10 30 ADEERN C#C[C@H](C)[C@@H](O)COC(=O)C(C)(C)C 308485566 573033146 /nfs/dbraw/zinc/03/31/46/573033146.db2.gz LKECDBXRLVCMHE-IUCAKERBSA-N 0 0 198.262 1.206 10 30 ADEERN C=C[C@H]([NH3+])c1cccc(F)c1N 104577639 573033157 /nfs/dbraw/zinc/03/31/57/573033157.db2.gz AXDHCHFFVGCRPE-QMMMGPOBSA-N 0 0 166.199 1.594 10 30 ADEERN CC1=C2C(=O)C=C[C@@H]2C1Cl 238248560 573033173 /nfs/dbraw/zinc/03/31/73/573033173.db2.gz NZABQFUQYPNLQS-CAHLUQPWSA-N 0 0 154.596 1.884 10 30 ADEERN C#CC(=O)N(CCC)C1CCCC1 308232594 573033251 /nfs/dbraw/zinc/03/32/51/573033251.db2.gz PMGBUFADRQWXIX-UHFFFAOYSA-N 0 0 179.263 1.801 10 30 ADEERN CN1C[C@@H](C#N)[C@H](C(F)(F)F)C1 259597853 573033254 /nfs/dbraw/zinc/03/32/54/573033254.db2.gz FBTFZSRXYBCMIO-PHDIDXHHSA-N 0 0 178.157 1.250 10 30 ADEERN C[C@H](C#N)Cc1ncco1 259598009 573033274 /nfs/dbraw/zinc/03/32/74/573033274.db2.gz CPEYSFZAJQSZAT-LURJTMIESA-N 0 0 136.154 1.377 10 30 ADEERN C#C[C@H](C)[C@H](O)COC(=O)C(C)(C)C 308485565 573033345 /nfs/dbraw/zinc/03/33/45/573033345.db2.gz LKECDBXRLVCMHE-DTWKUNHWSA-N 0 0 198.262 1.206 10 30 ADEERN Cc1ccc2c(c1)C[C@@H](C=O)O2 82404890 573033364 /nfs/dbraw/zinc/03/33/64/573033364.db2.gz LFTLUIACIQLIPR-VIFPVBQESA-N 0 0 162.188 1.497 10 30 ADEERN CC1=C([C@H]2C=CCC2)C(=O)C[C@H]1O 238249398 573033384 /nfs/dbraw/zinc/03/33/84/573033384.db2.gz RNUBWTPBHAVMSM-DTWKUNHWSA-N 0 0 178.231 1.603 10 30 ADEERN CCC1(C=NOCC(F)F)COC1 308232595 573033675 /nfs/dbraw/zinc/03/36/75/573033675.db2.gz PMJRDTKHOFNNBD-UHFFFAOYSA-N 0 0 193.193 1.681 10 30 ADEERN CCC(=O)/C=C/C[C@H](O)[C@@H](O)CC 308235042 573033438 /nfs/dbraw/zinc/03/34/38/573033438.db2.gz VLMVQKIGICTJRY-QEBMPYFUSA-N 0 0 186.251 1.044 10 30 ADEERN C#CC[C@]1(C)C=CC(C)=C[C@H]1O 238249026 573033480 /nfs/dbraw/zinc/03/34/80/573033480.db2.gz NEGHBIFINHJNDU-GHMZBOCLSA-N 0 0 162.232 1.893 10 30 ADEERN CC1=C[C@@H](O)[C@H](C#N)C(C)(C)C1 238248848 573033676 /nfs/dbraw/zinc/03/36/76/573033676.db2.gz ICYOOIFBJCQVJX-DTWKUNHWSA-N 0 0 165.236 1.863 10 30 ADEERN Cc1cc(Cc2[nH]ccc2C#N)no1 259597963 573033504 /nfs/dbraw/zinc/03/35/04/573033504.db2.gz FCTUFVYBDFTEMK-UHFFFAOYSA-N 0 0 187.202 1.774 10 30 ADEERN CC1=C([C@@H]2C[C@@H]2C=O)CCC1=O 238249495 573033517 /nfs/dbraw/zinc/03/35/17/573033517.db2.gz BGQVJSGWDPCSBT-VXNVDRBHSA-N 0 0 164.204 1.501 10 30 ADEERN CC[C@@H](O)CON=C(C)C 141781442 573033680 /nfs/dbraw/zinc/03/36/80/573033680.db2.gz XZPSCTJMZUCSKD-SSDOTTSWSA-N 0 0 145.202 1.170 10 30 ADEERN C=C(C[C@H]1CCC[N@@H+](CC)C1)C(=O)[O-] 258230313 573033537 /nfs/dbraw/zinc/03/35/37/573033537.db2.gz PLOGXQNCPLXUCV-SNVBAGLBSA-N 0 0 197.278 1.749 10 30 ADEERN C=CC#C[C@](C)(CO)OCCC 238249938 573033581 /nfs/dbraw/zinc/03/35/81/573033581.db2.gz LZTPLKCYNWWNIC-SNVBAGLBSA-N 0 0 168.236 1.353 10 30 ADEERN CC1=C[C@@H](O)[C@@H](C#N)C(C)(C)C1 238248545 573033690 /nfs/dbraw/zinc/03/36/90/573033690.db2.gz ICYOOIFBJCQVJX-RKDXNWHRSA-N 0 0 165.236 1.863 10 30 ADEERN N#CC[C@H]([NH3+])c1ccc([S-])cc1 104578675 573033692 /nfs/dbraw/zinc/03/36/92/573033692.db2.gz UBMJCXOGMFOKNJ-VIFPVBQESA-N 0 0 178.260 1.889 10 30 ADEERN Cc1ccc([C@H](N)CC#N)cc1O 104580100 573033706 /nfs/dbraw/zinc/03/37/06/573033706.db2.gz KOJRULBWYOERJG-SECBINFHSA-N 0 0 176.219 1.614 10 30 ADEERN CC(C)C(=O)C(C)(C)S 141784108 573033824 /nfs/dbraw/zinc/03/38/24/573033824.db2.gz SAULBRSILOWUJJ-UHFFFAOYSA-N 0 0 146.255 1.920 10 30 ADEERN O=CCCCc1cnc2[nH]cnc2c1 238611418 573033892 /nfs/dbraw/zinc/03/38/92/573033892.db2.gz UCKICHAKEAXZRR-UHFFFAOYSA-N 0 0 189.218 1.480 10 30 ADEERN CC1=C2C(=O)C=C[C@H]2C1Cl 238248524 573034267 /nfs/dbraw/zinc/03/42/67/573034267.db2.gz NZABQFUQYPNLQS-IYSWYEEDSA-N 0 0 154.596 1.884 10 30 ADEERN C=CCC(=O)N[C@H](C)CC(C)=O 717070452 573033914 /nfs/dbraw/zinc/03/39/14/573033914.db2.gz HNVUGEJALDYCQQ-SSDOTTSWSA-N 0 0 169.224 1.046 10 30 ADEERN N#Cc1cocc1C#N 113849634 573033943 /nfs/dbraw/zinc/03/39/43/573033943.db2.gz SJJFAKPPWNLWOX-UHFFFAOYSA-N 0 0 118.095 1.023 10 30 ADEERN C=C(COCC)C(=O)[C@H]1CCCO1 387624982 573033993 /nfs/dbraw/zinc/03/39/93/573033993.db2.gz DAKPHMLDLVCAEC-SECBINFHSA-N 0 0 184.235 1.327 10 30 ADEERN C=CC[C@@H]1[C@@H](O)CC(C)(C)N1O 238249025 573034085 /nfs/dbraw/zinc/03/40/85/573034085.db2.gz NPOZVZVGEIFGIT-SFYZADRCSA-N 0 0 171.240 1.166 10 30 ADEERN C=CC(=O)[C@@H]1OC(C)(C)O[C@H]1C 141795553 573034105 /nfs/dbraw/zinc/03/41/05/573034105.db2.gz MZVLXTHPNVHWBH-POYBYMJQSA-N 0 0 170.208 1.282 10 30 ADEERN C[C@@H](O)[C@@H](C=O)OCc1ccccc1 141807663 573034115 /nfs/dbraw/zinc/03/41/15/573034115.db2.gz BGDPVFISGNAUIC-MWLCHTKSSA-N 0 0 194.230 1.152 10 30 ADEERN C=C([C@@H](O)COCC)C(F)(F)F 308115709 573034177 /nfs/dbraw/zinc/03/41/77/573034177.db2.gz MLMZFHNYONZYJZ-LURJTMIESA-N 0 0 184.157 1.502 10 30 ADEERN C=CCC(=O)N[C@@H](C)CC(C)=O 717070454 573034233 /nfs/dbraw/zinc/03/42/33/573034233.db2.gz HNVUGEJALDYCQQ-ZETCQYMHSA-N 0 0 169.224 1.046 10 30 ADEERN C[C@@H](CC#N)Sc1cnccn1 82433267 573034292 /nfs/dbraw/zinc/03/42/92/573034292.db2.gz OLHHIRSYXTVTKX-ZETCQYMHSA-N 0 0 179.248 1.871 10 30 ADEERN C=CC[C@@H](O)C(O)(CC)CC 78828370 573034366 /nfs/dbraw/zinc/03/43/66/573034366.db2.gz JVJHVAAVJJYAMN-MRVPVSSYSA-N 0 0 158.241 1.475 10 30 ADEERN CC(=O)/N=C/c1ccccc1 36472759 573034433 /nfs/dbraw/zinc/03/44/33/573034433.db2.gz GSCHGJHGWHYVOD-JXMROGBWSA-N 0 0 147.177 1.652 10 30 ADEERN C[C@@H](C#N)CSc1cnccn1 82433255 573034515 /nfs/dbraw/zinc/03/45/15/573034515.db2.gz KPHXPFSTYCGAAP-ZETCQYMHSA-N 0 0 179.248 1.728 10 30 ADEERN CN1C[C@@H](C#N)[C@@H](C(F)(F)F)C1 259597856 573034541 /nfs/dbraw/zinc/03/45/41/573034541.db2.gz FBTFZSRXYBCMIO-RITPCOANSA-N 0 0 178.157 1.250 10 30 ADEERN C#CCNC(=S)N(C)C(CC)CC 308235309 573034585 /nfs/dbraw/zinc/03/45/85/573034585.db2.gz QQKJEAXJTUPWKD-UHFFFAOYSA-N 0 0 198.335 1.615 10 30 ADEERN C[C@@H](C#N)Cc1ncco1 259598011 573034604 /nfs/dbraw/zinc/03/46/04/573034604.db2.gz CPEYSFZAJQSZAT-ZCFIWIBFSA-N 0 0 136.154 1.377 10 30 ADEERN Cc1cc(N)ccc1[C@@H](N)CC#N 104581642 573034650 /nfs/dbraw/zinc/03/46/50/573034650.db2.gz DCSIVDDFXIKCHA-JTQLQIEISA-N 0 0 175.235 1.491 10 30 ADEERN N#CC[C@H](N)c1c(N)cccc1F 104581842 573034701 /nfs/dbraw/zinc/03/47/01/573034701.db2.gz ITHJJKXDTLOPPM-QMMMGPOBSA-N 0 0 179.198 1.321 10 30 ADEERN CC1=C[C@@H](O)[C@@](C)(C=O)CC1 238248751 573034759 /nfs/dbraw/zinc/03/47/59/573034759.db2.gz OHBRZENPIYHNHX-RKDXNWHRSA-N 0 0 154.209 1.293 10 30 ADEERN C=C[C@@H]1OC(=O)c2c(O)cccc21 141801069 573034769 /nfs/dbraw/zinc/03/47/69/573034769.db2.gz SZQDQKZMLVXROI-QMMMGPOBSA-N 0 0 176.171 1.790 10 30 ADEERN Cc1ccc([C@@H](N)CC#N)cc1N 104581821 573034878 /nfs/dbraw/zinc/03/48/78/573034878.db2.gz VHWHTOKERWWRIR-VIFPVBQESA-N 0 0 175.235 1.491 10 30 ADEERN CC1=C([C@@H]2C[C@@H]2C=O)CCCC1=O 238249511 573034894 /nfs/dbraw/zinc/03/48/94/573034894.db2.gz CPVKRDZACTVRNI-PSASIEDQSA-N 0 0 178.231 1.891 10 30 ADEERN Cn1c(C=O)cc2cccc(C#N)c21 257926998 573034898 /nfs/dbraw/zinc/03/48/98/573034898.db2.gz SFUKRNGVWXIMQF-UHFFFAOYSA-N 0 0 184.198 1.862 10 30 ADEERN C[C@H](CC#N)Sc1cnccn1 82433268 573034987 /nfs/dbraw/zinc/03/49/87/573034987.db2.gz OLHHIRSYXTVTKX-SSDOTTSWSA-N 0 0 179.248 1.871 10 30 ADEERN C=CCCc1cc(N)n2nccc2n1 141822133 573035143 /nfs/dbraw/zinc/03/51/43/573035143.db2.gz NJKXMURMFHQEJB-UHFFFAOYSA-N 0 0 188.234 1.430 10 30 ADEERN C#CC[C@H](CC)NC(=O)C(C)(C)F 308236207 573035170 /nfs/dbraw/zinc/03/51/70/573035170.db2.gz WDGPKCBBWNSTSJ-QMMMGPOBSA-N 0 0 185.242 1.653 10 30 ADEERN CC(C)C1(C(C)C)OC[C@H](C=O)O1 211557467 573035178 /nfs/dbraw/zinc/03/51/78/573035178.db2.gz PABUUKYEXBHTBR-VIFPVBQESA-N 0 0 186.251 1.609 10 30 ADEERN C[C@@H]1Cc2c(CC=O)cccc2O1 257926067 573035254 /nfs/dbraw/zinc/03/52/54/573035254.db2.gz CJZDHWZNRVEXOG-MRVPVSSYSA-N 0 0 176.215 1.751 10 30 ADEERN C#CCN(CCC)C(=O)NCC=C 308235910 573035358 /nfs/dbraw/zinc/03/53/58/573035358.db2.gz QWNAMWXAIMVEIM-UHFFFAOYSA-N 0 0 180.251 1.227 10 30 ADEERN N#CC[C@@H](N)c1c(N)cccc1F 104581837 573035396 /nfs/dbraw/zinc/03/53/96/573035396.db2.gz ITHJJKXDTLOPPM-MRVPVSSYSA-N 0 0 179.198 1.321 10 30 ADEERN CCC(F)(F)CN(C)CC=NO 714618751 573035453 /nfs/dbraw/zinc/03/54/53/573035453.db2.gz ZAXSWHCQOMXYIH-UHFFFAOYSA-N 0 0 180.198 1.424 10 30 ADEERN CC1=C2C(=O)C=C[C@H]2C1Cl 238248537 573035483 /nfs/dbraw/zinc/03/54/83/573035483.db2.gz NZABQFUQYPNLQS-VDTYLAMSSA-N 0 0 154.596 1.884 10 30 ADEERN CCO[C@]1(C=O)CCC[N@@H+](C(C)C)C1 257925645 573035497 /nfs/dbraw/zinc/03/54/97/573035497.db2.gz YVMMURNPGXBOCB-LLVKDONJSA-N 0 0 199.294 1.465 10 30 ADEERN CCN(CO)Cc1ccccc1C#N 308235999 573035575 /nfs/dbraw/zinc/03/55/75/573035575.db2.gz YUXKTIALGFBHOS-UHFFFAOYSA-N 0 0 190.246 1.330 10 30 ADEERN CC1=C([C@H]2C[C@@H]2C=O)CCCC1=O 238249824 573035576 /nfs/dbraw/zinc/03/55/76/573035576.db2.gz CPVKRDZACTVRNI-SCZZXKLOSA-N 0 0 178.231 1.891 10 30 ADEERN O=CC(F)(F)c1cccc(O)c1 257927165 573035616 /nfs/dbraw/zinc/03/56/16/573035616.db2.gz SIFAMZXJVDFMTA-UHFFFAOYSA-N 0 0 172.130 1.683 10 30 ADEERN CC[C@H](O)CON=C(C)C 141781219 573035624 /nfs/dbraw/zinc/03/56/24/573035624.db2.gz XZPSCTJMZUCSKD-ZETCQYMHSA-N 0 0 145.202 1.170 10 30 ADEERN CC(C)(C#N)c1cnsc1 259597774 573035683 /nfs/dbraw/zinc/03/56/83/573035683.db2.gz CMCQLIIQIPUMIC-UHFFFAOYSA-N 0 0 152.222 1.944 10 30 ADEERN CC1=C([C@H]2C[C@H]2C=O)CCC1=O 238249858 573035696 /nfs/dbraw/zinc/03/56/96/573035696.db2.gz BGQVJSGWDPCSBT-CBAPKCEASA-N 0 0 164.204 1.501 10 30 ADEERN CC1=C([C@H]2C[C@H]2C=O)CCCC1=O 238249869 573035738 /nfs/dbraw/zinc/03/57/38/573035738.db2.gz CPVKRDZACTVRNI-WPRPVWTQSA-N 0 0 178.231 1.891 10 30 ADEERN C[C@H]1Cc2c(CC=O)cccc2O1 257926069 573035759 /nfs/dbraw/zinc/03/57/59/573035759.db2.gz CJZDHWZNRVEXOG-QMMMGPOBSA-N 0 0 176.215 1.751 10 30 ADEERN CCOC(=O)C[C@H]1CC[C@H](C#N)C1 259597760 573035767 /nfs/dbraw/zinc/03/57/67/573035767.db2.gz CMAJXNICKNPAIN-IUCAKERBSA-N 0 0 181.235 1.879 10 30 ADEERN C=CC1(OC(=O)OCC)CC1 36466291 573035770 /nfs/dbraw/zinc/03/57/70/573035770.db2.gz LXXYBIJCLHGFPO-UHFFFAOYSA-N 0 0 156.181 1.878 10 30 ADEERN COC(=O)c1c(N)ccc(F)c1C#N 221108409 573035798 /nfs/dbraw/zinc/03/57/98/573035798.db2.gz LKZKCZDVUPLTBE-UHFFFAOYSA-N 0 0 194.165 1.066 10 30 ADEERN N#Cc1cncc(C2CC2)n1 221107301 573035828 /nfs/dbraw/zinc/03/58/28/573035828.db2.gz FKLQGEJFSYZTPF-UHFFFAOYSA-N 0 0 145.165 1.226 10 30 ADEERN COc1ccc2c(c1N)C[C@H](C#N)O2 259314733 573036816 /nfs/dbraw/zinc/03/68/16/573036816.db2.gz CSKALJOYNDTDPI-ZCFIWIBFSA-N 0 0 190.202 1.104 10 30 ADEERN CC1=C([C@H]2C=CCC2)C(=O)C[C@@H]1O 238249388 573035989 /nfs/dbraw/zinc/03/59/89/573035989.db2.gz RNUBWTPBHAVMSM-IUCAKERBSA-N 0 0 178.231 1.603 10 30 ADEERN C=C[C@H](NC)C(F)(F)F 104581312 573036004 /nfs/dbraw/zinc/03/60/04/573036004.db2.gz UXTPZTMLGJSGEH-BYPYZUCNSA-N 0 0 139.120 1.323 10 30 ADEERN N#CC[C@@H](N)c1ccc(F)c(N)c1 104581228 573036028 /nfs/dbraw/zinc/03/60/28/573036028.db2.gz GSGNFDRYXUGNSJ-MRVPVSSYSA-N 0 0 179.198 1.321 10 30 ADEERN CN1C[C@@H](C(F)(F)F)[C@@H](C#N)C1 259597848 573036043 /nfs/dbraw/zinc/03/60/43/573036043.db2.gz FBTFZSRXYBCMIO-NTSWFWBYSA-N 0 0 178.157 1.250 10 30 ADEERN CC(C)(C#N)C(=O)c1ccc[nH]1 259317284 573036044 /nfs/dbraw/zinc/03/60/44/573036044.db2.gz XOCKSSZGSXBQCV-UHFFFAOYSA-N 0 0 162.192 1.747 10 30 ADEERN CCOC(=O)C[C@@H]1CC[C@@H](C#N)C1 259597762 573036077 /nfs/dbraw/zinc/03/60/77/573036077.db2.gz CMAJXNICKNPAIN-RKDXNWHRSA-N 0 0 181.235 1.879 10 30 ADEERN CN1C[C@H](C#N)[C@@H](C(F)(F)F)C1 259597859 573036165 /nfs/dbraw/zinc/03/61/65/573036165.db2.gz FBTFZSRXYBCMIO-WDSKDSINSA-N 0 0 178.157 1.250 10 30 ADEERN Cc1ccc(-c2cc(C#N)on2)nn1 259317292 573036199 /nfs/dbraw/zinc/03/61/99/573036199.db2.gz ATGRSOJROFFACV-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN CC1=C2C(=O)C=C[C@@H]2C1Cl 238248567 573036822 /nfs/dbraw/zinc/03/68/22/573036822.db2.gz NZABQFUQYPNLQS-FSPLSTOPSA-N 0 0 154.596 1.884 10 30 ADEERN C=C(C(F)(F)F)[C@@](C)(O)COCC 308236553 573036264 /nfs/dbraw/zinc/03/62/64/573036264.db2.gz WFDSXMYNNPBULZ-ZETCQYMHSA-N 0 0 198.184 1.892 10 30 ADEERN N#CC[C@H](N)c1ccc(F)c(N)c1 104581233 573036396 /nfs/dbraw/zinc/03/63/96/573036396.db2.gz GSGNFDRYXUGNSJ-QMMMGPOBSA-N 0 0 179.198 1.321 10 30 ADEERN C=C1CO[C@@H](O)[C@@H]1CCCC 238250046 573036401 /nfs/dbraw/zinc/03/64/01/573036401.db2.gz DRYQCHPJMGVPSW-RKDXNWHRSA-N 0 0 156.225 1.698 10 30 ADEERN C#CC[C@@]1(C)C=CC(C)=C[C@H]1O 238248767 573036408 /nfs/dbraw/zinc/03/64/08/573036408.db2.gz NEGHBIFINHJNDU-MNOVXSKESA-N 0 0 162.232 1.893 10 30 ADEERN CC1=C[C@@H](O)[C@](C)(C=O)CC1 238249014 573036427 /nfs/dbraw/zinc/03/64/27/573036427.db2.gz OHBRZENPIYHNHX-BDAKNGLRSA-N 0 0 154.209 1.293 10 30 ADEERN CCOC(=O)C[C@H]1CC[C@@H](C#N)C1 259597757 573036437 /nfs/dbraw/zinc/03/64/37/573036437.db2.gz CMAJXNICKNPAIN-DTWKUNHWSA-N 0 0 181.235 1.879 10 30 ADEERN CC[C@H](C#N)N1CCC(C)(O)CC1 88022544 573036447 /nfs/dbraw/zinc/03/64/47/573036447.db2.gz RRYFKPXDXQKINZ-SECBINFHSA-N 0 0 182.267 1.135 10 30 ADEERN C=CC[C@H]([NH3+])C(=O)N(C)CCC(C)C 128408633 573036830 /nfs/dbraw/zinc/03/68/30/573036830.db2.gz KDHSCDZMDJETPC-JTQLQIEISA-N 0 0 198.310 1.394 10 30 ADEERN Cc1noc(C#N)c1C(F)(F)F 259314709 573036572 /nfs/dbraw/zinc/03/65/72/573036572.db2.gz CSEBKJSCIPHORP-UHFFFAOYSA-N 0 0 176.097 1.874 10 30 ADEERN CC1=C([C@@H]2C=CCC2)C(=O)C[C@H]1O 238249745 573036663 /nfs/dbraw/zinc/03/66/63/573036663.db2.gz RNUBWTPBHAVMSM-RKDXNWHRSA-N 0 0 178.231 1.603 10 30 ADEERN C=C1CO[C@H](O)[C@@H]1CCCC 238249697 573036717 /nfs/dbraw/zinc/03/67/17/573036717.db2.gz DRYQCHPJMGVPSW-BDAKNGLRSA-N 0 0 156.225 1.698 10 30 ADEERN C=CC[C@H]1[C@@H](O)CC(C)(C)N1O 238249356 573036781 /nfs/dbraw/zinc/03/67/81/573036781.db2.gz NPOZVZVGEIFGIT-YUMQZZPRSA-N 0 0 171.240 1.166 10 30 ADEERN CCOC(=O)C[C@@H]1CC[C@H](C#N)C1 259597754 573036791 /nfs/dbraw/zinc/03/67/91/573036791.db2.gz CMAJXNICKNPAIN-BDAKNGLRSA-N 0 0 181.235 1.879 10 30 ADEERN CC1=C([C@H]2C[C@@H]2C=O)CCC1=O 238249811 573036897 /nfs/dbraw/zinc/03/68/97/573036897.db2.gz BGQVJSGWDPCSBT-APPZFPTMSA-N 0 0 164.204 1.501 10 30 ADEERN CC1=C([C@@H]2C[C@H]2C=O)CCC1=O 238249547 573036927 /nfs/dbraw/zinc/03/69/27/573036927.db2.gz BGQVJSGWDPCSBT-IONNQARKSA-N 0 0 164.204 1.501 10 30 ADEERN C=C[C@@H](C)n1cnc(CO)c1 235446305 573037195 /nfs/dbraw/zinc/03/71/95/573037195.db2.gz BZAICRGDNRRNQC-SSDOTTSWSA-N 0 0 152.197 1.122 10 30 ADEERN N#Cc1nn(C2CC2)c2c1COC2 257927167 573037205 /nfs/dbraw/zinc/03/72/05/573037205.db2.gz SIFYPMGILOJXTF-UHFFFAOYSA-N 0 0 175.191 1.120 10 30 ADEERN COC(=O)c1c(C)ncc(C#N)c1C 234605823 573037216 /nfs/dbraw/zinc/03/72/16/573037216.db2.gz ANANCGCDWCMYRL-UHFFFAOYSA-N 0 0 190.202 1.357 10 30 ADEERN O=CCCSc1cnccn1 82433412 573037228 /nfs/dbraw/zinc/03/72/28/573037228.db2.gz QFUZYIDLTNGRBN-UHFFFAOYSA-N 0 0 168.221 1.158 10 30 ADEERN C=CCCn1nc(CCC)oc1=O 308237432 573037254 /nfs/dbraw/zinc/03/72/54/573037254.db2.gz RGZBDCYVXKAREF-UHFFFAOYSA-N 0 0 182.223 1.365 10 30 ADEERN CCC1([C@H](C=O)OC)CCC1 686130771 573037275 /nfs/dbraw/zinc/03/72/75/573037275.db2.gz ISQMLFONKHWRTR-QMMMGPOBSA-N 0 0 156.225 1.781 10 30 ADEERN Cc1cc2[nH]nc(N)c2c(C)c1C#N 141846563 573037335 /nfs/dbraw/zinc/03/73/35/573037335.db2.gz BWVJNNOSBGNBIN-UHFFFAOYSA-N 0 0 186.218 1.634 10 30 ADEERN CCC[C@H](O)CC#CBr 238261263 573037518 /nfs/dbraw/zinc/03/75/18/573037518.db2.gz YTRVNBAFRREHOS-ZETCQYMHSA-N 0 0 191.068 1.893 10 30 ADEERN C=C(C)[C@H]1C(=O)C[C@H]1OCC 238262669 573037605 /nfs/dbraw/zinc/03/76/05/573037605.db2.gz DOBNEIZAFUCIPV-BDAKNGLRSA-N 0 0 154.209 1.557 10 30 ADEERN CCN(C)N=Cc1cnn(CC)c1 308237455 573037587 /nfs/dbraw/zinc/03/75/87/573037587.db2.gz RHXWQVQHEXVMLT-UHFFFAOYSA-N 0 0 180.255 1.189 10 30 ADEERN CC[C@H](NC(=O)CCC=O)C(C)C 308233712 573037671 /nfs/dbraw/zinc/03/76/71/573037671.db2.gz PYRBPDJUKITUHC-VIFPVBQESA-N 0 0 185.267 1.516 10 30 ADEERN CCS/C=C/C#C[C@H](C)O 238273841 573037693 /nfs/dbraw/zinc/03/76/93/573037693.db2.gz VWJXQJRWFYGELN-IVGLGHLBSA-N 0 0 156.250 1.637 10 30 ADEERN COc1ccc2c(c1)C[C@@]1(CC2)CO1 123488254 573037749 /nfs/dbraw/zinc/03/77/49/573037749.db2.gz LHDVFIFFNDPAQB-LBPRGKRZSA-N 0 0 190.242 1.953 10 30 ADEERN CCCCNC(=S)NN=CC1CC1 308232993 573037750 /nfs/dbraw/zinc/03/77/50/573037750.db2.gz PPZNTYIODREBMQ-UHFFFAOYSA-N 0 0 199.323 1.646 10 30 ADEERN C=C[C@@H](C)NC(=O)[C@@H](O)CCCC 308238021 573037796 /nfs/dbraw/zinc/03/77/96/573037796.db2.gz RNQPPMJFSOXGFI-BDAKNGLRSA-N 0 0 185.267 1.228 10 30 ADEERN CCC[C@H](C#CC(C)=O)OC 238262568 573038114 /nfs/dbraw/zinc/03/81/14/573038114.db2.gz OSTPQNCZIZIKGG-SECBINFHSA-N 0 0 154.209 1.394 10 30 ADEERN N#Cc1ccc(-c2ccc(C=O)o2)[nH]1 259317387 573038174 /nfs/dbraw/zinc/03/81/74/573038174.db2.gz AUXCRYBSQYMVAJ-UHFFFAOYSA-N 0 0 186.170 1.959 10 30 ADEERN C=C[C@@H](O)C#CSCC 238274210 573038352 /nfs/dbraw/zinc/03/83/52/573038352.db2.gz YPXDRXZOVJDXDY-SSDOTTSWSA-N 0 0 142.223 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/nfs/dbraw/zinc/07/18/97/573071897.db2.gz QYTBPLXRXONUHG-VXNVDRBHSA-N 0 0 193.250 1.487 10 30 ADEERN CC[C@@]1(C)CCC(C=O)=C(O)C1 238268506 573072387 /nfs/dbraw/zinc/07/23/87/573072387.db2.gz YIPUPRFYOGYDHV-WPRPVWTQSA-N 0 0 168.236 1.971 10 30 ADEERN CC/C(C)=N/OC(=O)NC 104614600 573072479 /nfs/dbraw/zinc/07/24/79/573072479.db2.gz YGACVDGEIYOTQE-VMPITWQZSA-N 0 0 144.174 1.128 10 30 ADEERN C[C@H]1CCCC/C(=N/O)N1 104614981 573072528 /nfs/dbraw/zinc/07/25/28/573072528.db2.gz NEWDMOSEOAPBJI-LURJTMIESA-N 0 0 142.202 1.326 10 30 ADEERN C[C@H](C#N)C[C@H](N)C(=O)OC(C)(C)C 212029119 573072549 /nfs/dbraw/zinc/07/25/49/573072549.db2.gz NDNBWPHVOCJMJT-YUMQZZPRSA-N 0 0 198.266 1.205 10 30 ADEERN Cc1nc(CN(C)CC=NO)cs1 714626526 573072575 /nfs/dbraw/zinc/07/25/75/573072575.db2.gz ZSGDCOVUFMWCRD-UHFFFAOYSA-N 0 0 199.279 1.343 10 30 ADEERN N#CCc1nc(C#N)c2n1CCCC2 259323218 573072670 /nfs/dbraw/zinc/07/26/70/573072670.db2.gz HCQHAKBGSYHXKV-UHFFFAOYSA-N 0 0 186.218 1.157 10 30 ADEERN CCCC(=O)C=C(C)NC 104615957 573072749 /nfs/dbraw/zinc/07/27/49/573072749.db2.gz HBIIRSFOSLYTNB-SREVYHEPSA-N 0 0 141.214 1.479 10 30 ADEERN CCC[C@@H](C#CCCO)OC 238267510 573072825 /nfs/dbraw/zinc/07/28/25/573072825.db2.gz BQGOBKWVTNOURA-VIFPVBQESA-N 0 0 156.225 1.187 10 30 ADEERN CC[C@@H](O)C=C=CC(C)=O 238268412 573073043 /nfs/dbraw/zinc/07/30/43/573073043.db2.gz PHTXOQIIKNIGFE-YJEMDFIKSA-N 0 0 140.182 1.058 10 30 ADEERN CC1(CC=O)CCC2(CC1)OCCO2 143916613 573073084 /nfs/dbraw/zinc/07/30/84/573073084.db2.gz IMGWDSIMFKMXES-UHFFFAOYSA-N 0 0 198.262 1.899 10 30 ADEERN C[C@@H]1CCN/C(=N\O)CC1 104613082 573073147 /nfs/dbraw/zinc/07/31/47/573073147.db2.gz YDPNFYHBHJTVQB-LURJTMIESA-N 0 0 142.202 1.184 10 30 ADEERN C=C[C@](C)(CC)COC(=O)[C@@H](C)O 308253749 573073148 /nfs/dbraw/zinc/07/31/48/573073148.db2.gz CSQOKVOXPJFGFW-PSASIEDQSA-N 0 0 186.251 1.513 10 30 ADEERN CCC#C[C@@H](C)[NH2+][C@@H](CO)C1CC1 308290468 573073156 /nfs/dbraw/zinc/07/31/56/573073156.db2.gz GTDDYRCKMLOAKR-KOLCDFICSA-N 0 0 181.279 1.149 10 30 ADEERN CC[C@@]1(C)CCC(C=O)=C(O)C1 238268763 573073178 /nfs/dbraw/zinc/07/31/78/573073178.db2.gz YIPUPRFYOGYDHV-SCZZXKLOSA-N 0 0 168.236 1.971 10 30 ADEERN C#CCCCC(=O)N[C@H]1CC[C@@H]1C 308254238 573073188 /nfs/dbraw/zinc/07/31/88/573073188.db2.gz JLSFOZODYHNZBS-UWVGGRQHSA-N 0 0 179.263 1.705 10 30 ADEERN N#C[C@H](N)COc1c(F)cccc1F 88121408 573073221 /nfs/dbraw/zinc/07/32/21/573073221.db2.gz WWNMGUHJHMYDCM-LURJTMIESA-N 0 0 198.172 1.194 10 30 ADEERN COCCN[C@]1(C#N)CCC[C@H]2C[C@H]21 308488946 573073222 /nfs/dbraw/zinc/07/32/22/573073222.db2.gz PTRGRASKGHVSMJ-AXFHLTTASA-N 0 0 194.278 1.305 10 30 ADEERN C[C@H]1CCN/C(=N\O)CC1 104613075 573073585 /nfs/dbraw/zinc/07/35/85/573073585.db2.gz YDPNFYHBHJTVQB-ZCFIWIBFSA-N 0 0 142.202 1.184 10 30 ADEERN O=CCOc1c(F)cccc1F 88121338 573073351 /nfs/dbraw/zinc/07/33/51/573073351.db2.gz IZDTYNSVQSDMNW-UHFFFAOYSA-N 0 0 172.130 1.543 10 30 ADEERN N#CCc1ccc(Cl)c(CO)c1 114342008 573073367 /nfs/dbraw/zinc/07/33/67/573073367.db2.gz NOAZZGMFGKBTPC-UHFFFAOYSA-N 0 0 181.622 1.898 10 30 ADEERN CCON(C)c1ccc(N)cc1C#N 306856873 573073387 /nfs/dbraw/zinc/07/33/87/573073387.db2.gz YQMHOIYSILMYLJ-UHFFFAOYSA-N 0 0 191.234 1.528 10 30 ADEERN CCC(C#N)(CC)NC(=O)CC1CC1 49730557 573073411 /nfs/dbraw/zinc/07/34/11/573073411.db2.gz MVFGBYBVGKWMSU-UHFFFAOYSA-N 0 0 194.278 1.985 10 30 ADEERN SC[C@@H]1Cc2ccccc2O1 85537507 573073416 /nfs/dbraw/zinc/07/34/16/573073416.db2.gz LVFLXLHQOHVJPU-QMMMGPOBSA-N 0 0 166.245 1.920 10 30 ADEERN C#CCCNC(=O)[C@H](C)[C@@H](C)CC 308253678 573073424 /nfs/dbraw/zinc/07/34/24/573073424.db2.gz CPVXTTUKBCHQJT-VHSXEESVSA-N 0 0 181.279 1.808 10 30 ADEERN CCC[C@@H](C)C=NN1CN=NC1=S 308247166 573073463 /nfs/dbraw/zinc/07/34/63/573073463.db2.gz XDXIJXDTEDAUTF-SSDOTTSWSA-N 0 0 198.295 1.837 10 30 ADEERN CCO[C@@H]1O[C@@](C)(C=O)CC[C@@H]1C 238268851 573073501 /nfs/dbraw/zinc/07/35/01/573073501.db2.gz XQHRKMLWAVJOHU-IVZWLZJFSA-N 0 0 186.251 1.753 10 30 ADEERN C#CCCCC(=O)N[C@@H]1CC[C@@H]1C 308254242 573073519 /nfs/dbraw/zinc/07/35/19/573073519.db2.gz JLSFOZODYHNZBS-VHSXEESVSA-N 0 0 179.263 1.705 10 30 ADEERN CCC(=O)C(=O)c1ccccc1 114351755 573073551 /nfs/dbraw/zinc/07/35/51/573073551.db2.gz HYWNLNKGSCTKMU-JTQLQIEISA-N 0 0 162.188 1.475 10 30 ADEERN N#CCNc1ccoc1 104614384 573073556 /nfs/dbraw/zinc/07/35/56/573073556.db2.gz NNBVPNKDBCGVAR-UHFFFAOYSA-N 0 0 122.127 1.215 10 30 ADEERN C[C@@H]1CCCC/C(=N/O)N1 104614976 573073636 /nfs/dbraw/zinc/07/36/36/573073636.db2.gz NEWDMOSEOAPBJI-ZCFIWIBFSA-N 0 0 142.202 1.326 10 30 ADEERN N/C(C[C@H]1Cc2ccccc2O1)=N\O 85537498 573073718 /nfs/dbraw/zinc/07/37/18/573073718.db2.gz JJLUHOIZBMFIFU-MRVPVSSYSA-N 0 0 192.218 1.127 10 30 ADEERN CC(=O)Cc1cccc(CC#N)c1 114412565 573073754 /nfs/dbraw/zinc/07/37/54/573073754.db2.gz HPAJRWJKMNDWDG-UHFFFAOYSA-N 0 0 173.215 1.884 10 30 ADEERN CSc1ccc(/C(N)=N/O)c(C)c1 88124836 573073759 /nfs/dbraw/zinc/07/37/59/573073759.db2.gz SFNQRLBREQZAKT-UHFFFAOYSA-N 0 0 196.275 1.811 10 30 ADEERN CC(=O)CCC(=O)OC[C@H](C)C#N 308250527 573073779 /nfs/dbraw/zinc/07/37/79/573073779.db2.gz HFBGGMSCLZKSRB-SSDOTTSWSA-N 0 0 183.207 1.058 10 30 ADEERN C#CCCNC(=O)[C@H](C)[C@H](C)CC 308253675 573075020 /nfs/dbraw/zinc/07/50/20/573075020.db2.gz CPVXTTUKBCHQJT-NXEZZACHSA-N 0 0 181.279 1.808 10 30 ADEERN C#CCCCCNC(=O)/C(C)=C/C 308253744 573074039 /nfs/dbraw/zinc/07/40/39/573074039.db2.gz CSLYAEPHAIYQES-BJMVGYQFSA-N 0 0 179.263 1.872 10 30 ADEERN C#CCCCC(=O)N[C@@H]1CC[C@H]1C 308254234 573074048 /nfs/dbraw/zinc/07/40/48/573074048.db2.gz JLSFOZODYHNZBS-NXEZZACHSA-N 0 0 179.263 1.705 10 30 ADEERN CCNC(=O)ON=C(C)C 104615650 573074124 /nfs/dbraw/zinc/07/41/24/573074124.db2.gz DVGNELVELNWPEA-UHFFFAOYSA-N 0 0 144.174 1.128 10 30 ADEERN CC[C@H]1NC(=O)NC2=C1C(=O)CCC2 238269135 573074216 /nfs/dbraw/zinc/07/42/16/573074216.db2.gz YBJMXKMNTDFQBR-ZCFIWIBFSA-N 0 0 194.234 1.085 10 30 ADEERN COC(=O)c1ccccc1[C@@H](C)C=O 308489952 573074246 /nfs/dbraw/zinc/07/42/46/573074246.db2.gz QGOKVNPOYSRNAJ-QMMMGPOBSA-N 0 0 192.214 1.776 10 30 ADEERN 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573078615 /nfs/dbraw/zinc/07/86/15/573078615.db2.gz HWFNZCPRBNIODN-YUMQZZPRSA-N 0 0 198.335 1.824 10 30 ADEERN N#CCc1nc2ccccc2n1CC=O 82501277 573078643 /nfs/dbraw/zinc/07/86/43/573078643.db2.gz UCYNWTYKMNIMFN-UHFFFAOYSA-N 0 0 199.213 1.301 10 30 ADEERN Cc1ccc([C@H](O)[C@H](C)C#N)nc1 88136646 573079384 /nfs/dbraw/zinc/07/93/84/573079384.db2.gz OMFBXTCLTOZUOY-PSASIEDQSA-N 0 0 176.219 1.583 10 30 ADEERN C=CCO[C@H](C)C(=O)OCC1CC1 308251757 573078692 /nfs/dbraw/zinc/07/86/92/573078692.db2.gz HSNZRTZYGCCWJD-MRVPVSSYSA-N 0 0 184.235 1.531 10 30 ADEERN CC[C@@H](C)CN(C)[C@@H](C#N)COC 308251726 573078712 /nfs/dbraw/zinc/07/87/12/573078712.db2.gz BNYJFERZBSPRRU-ZJUUUORDSA-N 0 0 184.283 1.503 10 30 ADEERN C=CC(C)(F)F 114466319 573078744 /nfs/dbraw/zinc/07/87/44/573078744.db2.gz DBHFDRQTJRIKGA-UHFFFAOYSA-N 0 0 92.088 1.828 10 30 ADEERN Cc1ccc(CC=O)nc1 88135501 573078796 /nfs/dbraw/zinc/07/87/96/573078796.db2.gz ARADDNRSAQGQPK-UHFFFAOYSA-N 0 0 135.166 1.131 10 30 ADEERN C=CC[C@@H](CCCC)NN 114461443 573078860 /nfs/dbraw/zinc/07/88/60/573078860.db2.gz CHGULAKFUDANGF-QMMMGPOBSA-N 0 0 142.246 1.585 10 30 ADEERN C=CCCNC(=O)CC=C 104616565 573078874 /nfs/dbraw/zinc/07/88/74/573078874.db2.gz BXCVJLIFNSGYAL-UHFFFAOYSA-N 0 0 139.198 1.255 10 30 ADEERN C/C=C(\CC)C(=O)N(C)CCC#N 308250659 573078908 /nfs/dbraw/zinc/07/89/08/573078908.db2.gz AXIQSDVGARNJTR-RUDMXATFSA-N 0 0 180.251 1.715 10 30 ADEERN C#CCCOc1ccc(F)cc1N 82493761 573078911 /nfs/dbraw/zinc/07/89/11/573078911.db2.gz JNKKETRWDMIAKC-UHFFFAOYSA-N 0 0 179.194 1.810 10 30 ADEERN CON=Cc1cccc(O)c1OC 308491985 573078968 /nfs/dbraw/zinc/07/89/68/573078968.db2.gz RRXRGRQBOFNARK-UHFFFAOYSA-N 0 0 181.191 1.381 10 30 ADEERN CN/C(C)=C(/Cl)C(C)=O 104618763 573079486 /nfs/dbraw/zinc/07/94/86/573079486.db2.gz FIBHPMGNXFSLIC-GQCTYLIASA-N 0 0 147.605 1.265 10 30 ADEERN CCOC(=O)N=C=Cc1ccccc1 238270122 573079042 /nfs/dbraw/zinc/07/90/42/573079042.db2.gz ZOILSIUTOHXKRR-UHFFFAOYSA-N 0 0 189.214 1.742 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1ccc(C)cn1 88136659 573079136 /nfs/dbraw/zinc/07/91/36/573079136.db2.gz DSTUAHONEVVNMG-GXSJLCMTSA-N 0 0 190.246 1.973 10 30 ADEERN C#CC[C@H](C)[NH2+]Cc1[nH]ncc1C 308250992 573079169 /nfs/dbraw/zinc/07/91/69/573079169.db2.gz HHWQWHZXRHGCRO-VIFPVBQESA-N 0 0 177.251 1.220 10 30 ADEERN C=CCCC(=O)OC1CC(OC)C1 308251553 573079196 /nfs/dbraw/zinc/07/91/96/573079196.db2.gz FRZBXEVRQDTIDK-UHFFFAOYSA-N 0 0 184.235 1.673 10 30 ADEERN CCC[C@@H]1CC[C@@H](CC=O)O1 238269729 573079208 /nfs/dbraw/zinc/07/92/08/573079208.db2.gz WJXNAKVUSDLIPU-BDAKNGLRSA-N 0 0 156.225 1.923 10 30 ADEERN C=CCSCC(=O)NC[C@@H]1C[C@@H]1C 308251533 573079370 /nfs/dbraw/zinc/07/93/70/573079370.db2.gz HRJRRUALLPUANS-IUCAKERBSA-N 0 0 199.319 1.678 10 30 ADEERN Cc1ccc([C@H]2CC(=O)C=CO2)nc1 88136459 573079438 /nfs/dbraw/zinc/07/94/38/573079438.db2.gz SAODUZACVXMUOT-LLVKDONJSA-N 0 0 189.214 1.934 10 30 ADEERN CC[C@H](C)CN(C)[C@H](C#N)COC 308251725 573079457 /nfs/dbraw/zinc/07/94/57/573079457.db2.gz BNYJFERZBSPRRU-VHSXEESVSA-N 0 0 184.283 1.503 10 30 ADEERN Cc1ccc([C@H](O)C(C)(C)C#N)nc1 88136653 573079572 /nfs/dbraw/zinc/07/95/72/573079572.db2.gz PIZCBKKKIOMYOQ-JTQLQIEISA-N 0 0 190.246 1.973 10 30 ADEERN N#CCCCCn1cccc1C[NH3+] 85581855 573079597 /nfs/dbraw/zinc/07/95/97/573079597.db2.gz NPMDTTGTACUYBX-UHFFFAOYSA-N 0 0 177.251 1.641 10 30 ADEERN CC(=NNC1CC1)c1cccnc1 308251800 573079619 /nfs/dbraw/zinc/07/96/19/573079619.db2.gz HUXWUICJGRVPLW-UHFFFAOYSA-N 0 0 175.235 1.558 10 30 ADEERN N#CCC(=O)[C@H]1Cc2ccccc21 85577245 573079634 /nfs/dbraw/zinc/07/96/34/573079634.db2.gz HCTUASHTQOGMBA-JTQLQIEISA-N 0 0 171.199 1.809 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)N[C@@H](C)CF 308252076 573079683 /nfs/dbraw/zinc/07/96/83/573079683.db2.gz HZCYIWAXNXABBQ-XHNCKOQMSA-N 0 0 187.258 1.919 10 30 ADEERN C=C[C@@H](CO)N[C@@H](C)c1cscn1 308250871 573079656 /nfs/dbraw/zinc/07/96/56/573079656.db2.gz HHHHKDVJYWSGAI-YUMQZZPRSA-N 0 0 198.291 1.341 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1ccc(C)cn1 88136662 573079760 /nfs/dbraw/zinc/07/97/60/573079760.db2.gz DSTUAHONEVVNMG-MWLCHTKSSA-N 0 0 190.246 1.973 10 30 ADEERN C[C@@H](CC#N)[N@H+](C)CCC[C@H]1CO1 308250800 573079997 /nfs/dbraw/zinc/07/99/97/573079997.db2.gz FKNJDZIWJYBOSE-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN C#CCCOC(=O)[C@H]1CC[C@H](C)C1 308252001 573079786 /nfs/dbraw/zinc/07/97/86/573079786.db2.gz BSOZIEAUUFBSEM-UWVGGRQHSA-N 0 0 180.247 1.989 10 30 ADEERN Cc1ccc([C@@H]2CC(=O)C=CO2)nc1 88136457 573079825 /nfs/dbraw/zinc/07/98/25/573079825.db2.gz SAODUZACVXMUOT-NSHDSACASA-N 0 0 189.214 1.934 10 30 ADEERN C#CCN(C)C(=O)C1CCC(C)CC1 123571412 573079868 /nfs/dbraw/zinc/07/98/68/573079868.db2.gz VZCYPXPLRIITPO-UHFFFAOYSA-N 0 0 193.290 1.904 10 30 ADEERN C=C[C@@H](C)[C@H](C)C(=O)NCCCF 308250690 573079924 /nfs/dbraw/zinc/07/99/24/573079924.db2.gz HHANTIMEYFWANF-BDAKNGLRSA-N 0 0 187.258 1.920 10 30 ADEERN C=C[C@@H](C)NC(=S)N[C@@H](C)C1CC1 308251822 573079952 /nfs/dbraw/zinc/07/99/52/573079952.db2.gz HWFNZCPRBNIODN-SFYZADRCSA-N 0 0 198.335 1.824 10 30 ADEERN CCO/C(=C/C#CCO)C(C)C 238270904 573080125 /nfs/dbraw/zinc/08/01/25/573080125.db2.gz JKPWPVXLICIWAP-JXMROGBWSA-N 0 0 168.236 1.559 10 30 ADEERN C=C[C@H](C)[C@H](C)C(=O)N[C@H](C)CF 308252077 573080138 /nfs/dbraw/zinc/08/01/38/573080138.db2.gz HZCYIWAXNXABBQ-YIZRAAEISA-N 0 0 187.258 1.919 10 30 ADEERN C=CC[C@@](O)(CC)C(=O)[C@@H](O)CC 224920836 573080176 /nfs/dbraw/zinc/08/01/76/573080176.db2.gz UQXOCYRVLJIKPQ-WPRPVWTQSA-N 0 0 186.251 1.044 10 30 ADEERN COc1cnn(CCC[C@@H]2CO2)c1 308251610 573080184 /nfs/dbraw/zinc/08/01/84/573080184.db2.gz FVURGZULMCQOEX-MRVPVSSYSA-N 0 0 182.223 1.071 10 30 ADEERN Cc1ccc([C@@H](C)O)c(OCC#N)c1 82502393 573080195 /nfs/dbraw/zinc/08/01/95/573080195.db2.gz CPCZRFRWJNDNLG-SECBINFHSA-N 0 0 191.230 1.951 10 30 ADEERN Cc1ccc([C@@H](O)[C@@H](C)C#N)nc1 88136644 573080253 /nfs/dbraw/zinc/08/02/53/573080253.db2.gz OMFBXTCLTOZUOY-WPRPVWTQSA-N 0 0 176.219 1.583 10 30 ADEERN CC(=O)/C=C/c1cc[nH]c1 85578854 573080293 /nfs/dbraw/zinc/08/02/93/573080293.db2.gz LVJBEVASERBFLQ-NSCUHMNNSA-N 0 0 135.166 1.617 10 30 ADEERN Cc1ccc([C@@H](O)C(C)(C)C#N)nc1 88136654 573080297 /nfs/dbraw/zinc/08/02/97/573080297.db2.gz PIZCBKKKIOMYOQ-SNVBAGLBSA-N 0 0 190.246 1.973 10 30 ADEERN C[C@@H](C#N)Cc1nc(C2CC2)no1 235457689 573080328 /nfs/dbraw/zinc/08/03/28/573080328.db2.gz GRVVJCYHNUJTST-ZCFIWIBFSA-N 0 0 177.207 1.649 10 30 ADEERN O=CC[C@H]1Cc2ccccc21 85575276 573080337 /nfs/dbraw/zinc/08/03/37/573080337.db2.gz LFPIIGMAGIZDQO-VIFPVBQESA-N 0 0 146.189 1.915 10 30 ADEERN CCC[C@@H]1CC[C@H](CC=O)O1 238270937 573080347 /nfs/dbraw/zinc/08/03/47/573080347.db2.gz WJXNAKVUSDLIPU-RKDXNWHRSA-N 0 0 156.225 1.923 10 30 ADEERN CC[C@@H](C=O)CSC(C)=O 238270499 573080434 /nfs/dbraw/zinc/08/04/34/573080434.db2.gz FITDGSOFXWWXTH-ZETCQYMHSA-N 0 0 160.238 1.491 10 30 ADEERN CCO[C@@H]1O[C@](C)(C=O)CC[C@@H]1C 238269327 573080513 /nfs/dbraw/zinc/08/05/13/573080513.db2.gz XQHRKMLWAVJOHU-AEJSXWLSSA-N 0 0 186.251 1.753 10 30 ADEERN CC[C@@H](C)CN(C)[C@H](C#N)COC 308251723 573080616 /nfs/dbraw/zinc/08/06/16/573080616.db2.gz BNYJFERZBSPRRU-NXEZZACHSA-N 0 0 184.283 1.503 10 30 ADEERN C=C1C[C@H](CCC)O[C@H]1O 238270718 573080645 /nfs/dbraw/zinc/08/06/45/573080645.db2.gz BWZKQZSJBJWCNK-JGVFFNPUSA-N 0 0 142.198 1.450 10 30 ADEERN CC[C@@H]([NH3+])c1cc(C#N)c(C)cc1[O-] 238270526 573080759 /nfs/dbraw/zinc/08/07/59/573080759.db2.gz IJFLPSCXPJEXSO-SNVBAGLBSA-N 0 0 190.246 1.982 10 30 ADEERN CC#CCCNC(=O)CCSCC 308251573 573080851 /nfs/dbraw/zinc/08/08/51/573080851.db2.gz FTHQFNIZGGVYJK-UHFFFAOYSA-N 0 0 199.319 1.659 10 30 ADEERN CCC[C@H]1C=CC(=O)[C@@H]1CO 238270511 573080891 /nfs/dbraw/zinc/08/08/91/573080891.db2.gz XBFWYMPLVJPEFP-JGVFFNPUSA-N 0 0 154.209 1.150 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)NCCCF 308250692 573080953 /nfs/dbraw/zinc/08/09/53/573080953.db2.gz HHANTIMEYFWANF-DTWKUNHWSA-N 0 0 187.258 1.920 10 30 ADEERN C=C[C@H](C)[C@H](C)C(=O)N[C@@H](C)CF 308252074 573081499 /nfs/dbraw/zinc/08/14/99/573081499.db2.gz HZCYIWAXNXABBQ-CIUDSAMLSA-N 0 0 187.258 1.919 10 30 ADEERN C#CCCOC(=O)[C@H]1CC[C@@H](C)C1 308252003 573081506 /nfs/dbraw/zinc/08/15/06/573081506.db2.gz BSOZIEAUUFBSEM-ZJUUUORDSA-N 0 0 180.247 1.989 10 30 ADEERN N#Cc1ccnc2c1CCCC2 224937980 573081659 /nfs/dbraw/zinc/08/16/59/573081659.db2.gz FQQPBBCDQOPCBD-UHFFFAOYSA-N 0 0 158.204 1.832 10 30 ADEERN C=CC[C@@]1(O)CC[C@@H](C)OC1 401804603 573081707 /nfs/dbraw/zinc/08/17/07/573081707.db2.gz AFPDXVIDLDIWNE-RKDXNWHRSA-N 0 0 156.225 1.493 10 30 ADEERN Cc1ccc(C(=O)CCC#N)nc1 88135068 573081712 /nfs/dbraw/zinc/08/17/12/573081712.db2.gz BLUOVFSDUMGLCI-UHFFFAOYSA-N 0 0 174.203 1.877 10 30 ADEERN N/C(C[C@@H]1Cc2ccccc21)=N\O 85574430 573081731 /nfs/dbraw/zinc/08/17/31/573081731.db2.gz HGHFUAKDPXKKKI-QMMMGPOBSA-N 0 0 176.219 1.463 10 30 ADEERN O=CC[C@@H]1Cc2ccccc21 85575280 573081828 /nfs/dbraw/zinc/08/18/28/573081828.db2.gz LFPIIGMAGIZDQO-SECBINFHSA-N 0 0 146.189 1.915 10 30 ADEERN C=CCN(CC)C(=S)NC1(C)CC1 308490612 573081852 /nfs/dbraw/zinc/08/18/52/573081852.db2.gz RBSMUTRUDXAQDI-UHFFFAOYSA-N 0 0 198.335 1.921 10 30 ADEERN N#CCC(=O)[C@@H]1Cc2ccccc21 85577246 573081878 /nfs/dbraw/zinc/08/18/78/573081878.db2.gz HCTUASHTQOGMBA-SNVBAGLBSA-N 0 0 171.199 1.809 10 30 ADEERN CN=CNc1ccc(C)cn1 104623534 573081916 /nfs/dbraw/zinc/08/19/16/573081916.db2.gz KAHNGSMAFLYJRV-UHFFFAOYSA-N 0 0 149.197 1.269 10 30 ADEERN CC[C@@H](C=O)C[C@@H]1CO1 238271265 573081985 /nfs/dbraw/zinc/08/19/85/573081985.db2.gz XFNXHVJHAOXXBH-RNFRBKRXSA-N 0 0 128.171 1.000 10 30 ADEERN C[C@H](C#N)NC[C@@H]1Cc2ccccc21 85578284 573082807 /nfs/dbraw/zinc/08/28/07/573082807.db2.gz RTYNPKHKDVHRML-KOLCDFICSA-N 0 0 186.258 1.828 10 30 ADEERN CN[C@H](C#N)CN1CCC[C@H](C)CC1 82489996 573082063 /nfs/dbraw/zinc/08/20/63/573082063.db2.gz IZFLKFLMGDGHHH-WDEREUQCSA-N 0 0 195.310 1.220 10 30 ADEERN CC[C@H](OC)[C@@H]1O[C@@H]1C 238271419 573082810 /nfs/dbraw/zinc/08/28/10/573082810.db2.gz VMFHPIJJBIIKIX-DSYKOEDSSA-N 0 0 130.187 1.199 10 30 ADEERN CC[C@@]1(C)OC(C)(C)O[C@H]1C=O 238272728 573082143 /nfs/dbraw/zinc/08/21/43/573082143.db2.gz CMOBOJIYEGQDLF-IONNQARKSA-N 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82539176 573090574 /nfs/dbraw/zinc/09/05/74/573090574.db2.gz QKSNZTBIYMBPRL-UHFFFAOYSA-N 0 0 186.174 1.190 10 30 ADEERN Cc1nc(C)c([C@](C)(O)CC#N)s1 259600774 573090582 /nfs/dbraw/zinc/09/05/82/573090582.db2.gz GCWJNHXTZNQGRC-SECBINFHSA-N 0 0 196.275 1.881 10 30 ADEERN CC[C@@]1(C=O)CCCC2(C1)OCCO2 238275243 573090950 /nfs/dbraw/zinc/09/09/50/573090950.db2.gz SSHDFTMQEFBMNE-SNVBAGLBSA-N 0 0 198.262 1.899 10 30 ADEERN C#C[C@@](C)(CC)[C@@H](C)O 238274923 573090630 /nfs/dbraw/zinc/09/06/30/573090630.db2.gz LAZYAEGEMQNGJL-SFYZADRCSA-N 0 0 126.199 1.417 10 30 ADEERN C#CCCCOC(=O)CSCC=C 308259984 573090633 /nfs/dbraw/zinc/09/06/33/573090633.db2.gz MCEZMFZQZSMLAP-UHFFFAOYSA-N 0 0 198.287 1.862 10 30 ADEERN C=C[C@@]1(CC)CC(=O)[C@@H](OC)C1 238275072 573090755 /nfs/dbraw/zinc/09/07/55/573090755.db2.gz FEMKZQAGQNFTEM-VHSXEESVSA-N 0 0 168.236 1.947 10 30 ADEERN C=CCCC[C@@H](C)OC(=O)[C@@H](C)O 308258883 573090775 /nfs/dbraw/zinc/09/07/75/573090775.db2.gz MKNBWUPGZDXFSV-RKDXNWHRSA-N 0 0 186.251 1.655 10 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1.153 10 30 ADEERN C=C[C@H](C)CN(C)Cc1csnn1 308264128 573110709 /nfs/dbraw/zinc/11/07/09/573110709.db2.gz OZKWPUXCBNAPKS-QMMMGPOBSA-N 0 0 197.307 1.792 10 30 ADEERN C[C@H](CC#N)C(=O)[C@H]1CCCOC1 82580580 573110758 /nfs/dbraw/zinc/11/07/58/573110758.db2.gz BAQKFTLSLZMRIH-BDAKNGLRSA-N 0 0 181.235 1.532 10 30 ADEERN CN(C(=O)CS)C1CCCCC1 88225530 573110791 /nfs/dbraw/zinc/11/07/91/573110791.db2.gz FZIOYIQUMCJMST-UHFFFAOYSA-N 0 0 187.308 1.707 10 30 ADEERN N#CCCC(=O)[C@@H]1CCCOC1 82580574 573110795 /nfs/dbraw/zinc/11/07/95/573110795.db2.gz FQICQXDGGOAKOE-MRVPVSSYSA-N 0 0 167.208 1.286 10 30 ADEERN C[C@@H](NN=Cc1ccc[nH]1)C(F)F 308264043 573110911 /nfs/dbraw/zinc/11/09/11/573110911.db2.gz OXVVKEYRTJQHTR-ZCFIWIBFSA-N 0 0 187.193 1.592 10 30 ADEERN C=C[C@@H](C)OC(=O)[C@H]1CCCOC1 308262687 573110990 /nfs/dbraw/zinc/11/09/90/573110990.db2.gz OEUUXLSPKGOYGI-BDAKNGLRSA-N 0 0 184.235 1.531 10 30 ADEERN CC(C)(C)NC1=CCCC1=O 143964294 573110945 /nfs/dbraw/zinc/11/09/45/573110945.db2.gz QCXHFEUFDFEAEH-UHFFFAOYSA-N 0 0 153.225 1.621 10 30 ADEERN N#C[C@H]([C@H]1CCCOC1)N1CCCC1 82581824 573110965 /nfs/dbraw/zinc/11/09/65/573110965.db2.gz SQLGPACBJDFZIV-WDEREUQCSA-N 0 0 194.278 1.401 10 30 ADEERN CCSC(N)=CC(C)=O 104641103 573112337 /nfs/dbraw/zinc/11/23/37/573112337.db2.gz SEJFONKKOUMAJD-GQCTYLIASA-N 0 0 145.227 1.129 10 30 ADEERN C#CCNCC(=O)OC[C@@H](C)CCC 233328688 573111380 /nfs/dbraw/zinc/11/13/80/573111380.db2.gz RZPYEROITFYANT-JTQLQIEISA-N 0 0 197.278 1.189 10 30 ADEERN N#CCCC(=O)[C@H]1CCCOC1 82580573 573111388 /nfs/dbraw/zinc/11/13/88/573111388.db2.gz FQICQXDGGOAKOE-QMMMGPOBSA-N 0 0 167.208 1.286 10 30 ADEERN C[C@H]1CCCCN1C(=O)CS 88225563 573112342 /nfs/dbraw/zinc/11/23/42/573112342.db2.gz CBMDJIJFULQFDM-ZETCQYMHSA-N 0 0 173.281 1.317 10 30 ADEERN C[C@H](C#N)COC(=O)C1CC=CC1 308262642 573111500 /nfs/dbraw/zinc/11/15/00/573111500.db2.gz OCOBPQOXJGYHEB-MRVPVSSYSA-N 0 0 179.219 1.655 10 30 ADEERN C=C[C@H](C)OC(=O)[C@@H]1CCCOC1 308262688 573111538 /nfs/dbraw/zinc/11/15/38/573111538.db2.gz OEUUXLSPKGOYGI-DTWKUNHWSA-N 0 0 184.235 1.531 10 30 ADEERN N#Cc1cc(Cl)cnn1 307029092 573111542 /nfs/dbraw/zinc/11/15/42/573111542.db2.gz NSOFRQZLRMVHOQ-UHFFFAOYSA-N 0 0 139.545 1.002 10 30 ADEERN C[C@H]1CCC[C@@H](C)N1C(=O)CS 88225534 573111569 /nfs/dbraw/zinc/11/15/69/573111569.db2.gz VJXFBDNVPKQZJM-OCAPTIKFSA-N 0 0 187.308 1.706 10 30 ADEERN CC(C)CCNC(=O)CS 88225555 573111610 /nfs/dbraw/zinc/11/16/10/573111610.db2.gz SPILTCHNWKFKQS-UHFFFAOYSA-N 0 0 161.270 1.079 10 30 ADEERN CN1[C@H](C#N)[C@@H]2C[C@@H]2CC12CC2 258528269 573111647 /nfs/dbraw/zinc/11/16/47/573111647.db2.gz NAYAYTJQKSFUCX-IWSPIJDZSA-N 0 0 162.236 1.383 10 30 ADEERN C=C[C@H](O)[C@@H](CC)OCC 238287011 573111649 /nfs/dbraw/zinc/11/16/49/573111649.db2.gz FURPEVBHDZDGRF-JGVFFNPUSA-N 0 0 144.214 1.348 10 30 ADEERN CC[C@H]1CC(=O)C=C(OC(C)=O)C1 238286703 573111701 /nfs/dbraw/zinc/11/17/01/573111701.db2.gz QHPLZAKNSNFEST-QMMMGPOBSA-N 0 0 182.219 1.823 10 30 ADEERN SC/C=C\COC[C@@H]1CCCO1 211649255 573111778 /nfs/dbraw/zinc/11/17/78/573111778.db2.gz QOCVECMLGCCAOK-IYABHPQVSA-N 0 0 188.292 1.668 10 30 ADEERN CC[C@@H]1NC(=O)NC2=C1C(=O)CCC2 238285572 573111793 /nfs/dbraw/zinc/11/17/93/573111793.db2.gz YBJMXKMNTDFQBR-LURJTMIESA-N 0 0 194.234 1.085 10 30 ADEERN CC[C@@]1(C#N)Cc2ncccc2O1 238285124 573112354 /nfs/dbraw/zinc/11/23/54/573112354.db2.gz QZSDZOKMBFTXKS-JTQLQIEISA-N 0 0 174.203 1.689 10 30 ADEERN C=CCN(C)c1ncccc1CO 131902237 573111830 /nfs/dbraw/zinc/11/18/30/573111830.db2.gz OYDCXYUECVHZFT-UHFFFAOYSA-N 0 0 178.235 1.196 10 30 ADEERN COc1cc(F)cc(O)c1CCC=O 257953822 573111834 /nfs/dbraw/zinc/11/18/34/573111834.db2.gz BCOCUZDEILMWGV-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN N#C[C@H](NC1CC1)[C@@H]1CCCOC1 82581431 573111839 /nfs/dbraw/zinc/11/18/39/573111839.db2.gz BSEHAUNXQLMYPX-SCZZXKLOSA-N 0 0 180.251 1.057 10 30 ADEERN C=C[C@@H](O)CSCC 238285696 573111849 /nfs/dbraw/zinc/11/18/49/573111849.db2.gz IQVPXEYRBKBOGU-ZCFIWIBFSA-N 0 0 132.228 1.286 10 30 ADEERN CC[C@](C#N)(C(N)=O)C(C)C 238286059 573111912 /nfs/dbraw/zinc/11/19/12/573111912.db2.gz LYVOCDAVTCZCSV-MRVPVSSYSA-N 0 0 154.213 1.048 10 30 ADEERN COc1c(O)cccc1[C@H](F)C=O 257942169 573111974 /nfs/dbraw/zinc/11/19/74/573111974.db2.gz VGHKQVCUYBISDX-SSDOTTSWSA-N 0 0 184.166 1.610 10 30 ADEERN CCC(=S)N=C(N)CC 104642209 573111993 /nfs/dbraw/zinc/11/19/93/573111993.db2.gz YUJICQAYVSVHOZ-UHFFFAOYSA-N 0 0 144.243 1.491 10 30 ADEERN C[C@H]1CCCC[C@@H]1NC(=O)CS 88225565 573112016 /nfs/dbraw/zinc/11/20/16/573112016.db2.gz XDYKWIDDYQPEFC-YUMQZZPRSA-N 0 0 187.308 1.611 10 30 ADEERN CC(=O)OC(C(C)=O)=C(C)C 142023871 573112031 /nfs/dbraw/zinc/11/20/31/573112031.db2.gz KJBNSYLMOGHAHD-UHFFFAOYSA-N 0 0 156.181 1.432 10 30 ADEERN CC[C@@]1(C#N)Cc2cc(N)ccc2O1 238285104 573112134 /nfs/dbraw/zinc/11/21/34/573112134.db2.gz UPVQIPXBZQPYGJ-NSHDSACASA-N 0 0 188.230 1.876 10 30 ADEERN C[C@H]1CCCC[C@H]1NC(=O)CS 88225567 573112186 /nfs/dbraw/zinc/11/21/86/573112186.db2.gz XDYKWIDDYQPEFC-JGVFFNPUSA-N 0 0 187.308 1.611 10 30 ADEERN N#Cc1cc(Cc2cscn2)[nH]n1 259330082 573112187 /nfs/dbraw/zinc/11/21/87/573112187.db2.gz BOTCXPIVNHLZOA-UHFFFAOYSA-N 0 0 190.231 1.329 10 30 ADEERN C#Cc1cccc2c1CC(=O)N2 143967846 573112262 /nfs/dbraw/zinc/11/22/62/573112262.db2.gz WDGGTJISKVZXPM-UHFFFAOYSA-N 0 0 157.172 1.163 10 30 ADEERN CCC(CC)NC(=O)CS 88225556 573112285 /nfs/dbraw/zinc/11/22/85/573112285.db2.gz IOGDUVDGVUERRL-UHFFFAOYSA-N 0 0 161.270 1.221 10 30 ADEERN CN1[C@H](C#N)[C@H]2C[C@H]2CC12CC2 258528273 573112295 /nfs/dbraw/zinc/11/22/95/573112295.db2.gz NAYAYTJQKSFUCX-XHNCKOQMSA-N 0 0 162.236 1.383 10 30 ADEERN CC(C)/N=C/C(=O)C(C)C 143963252 573112685 /nfs/dbraw/zinc/11/26/85/573112685.db2.gz OPNVBBMEXBCKCZ-WEVVVXLNSA-N 0 0 141.214 1.691 10 30 ADEERN CCCc1nc(C#N)c[nH]1 82038907 573112787 /nfs/dbraw/zinc/11/27/87/573112787.db2.gz XBNCOXPOWTWNCI-UHFFFAOYSA-N 0 0 135.170 1.234 10 30 ADEERN CCO[C@H](CC)CC=O 238286698 573112880 /nfs/dbraw/zinc/11/28/80/573112880.db2.gz RRWJYWPSXUDCAO-SSDOTTSWSA-N 0 0 130.187 1.391 10 30 ADEERN O[C@H]1CC2=Cc3ccccc3[C@@]23O[C@@H]13 142045515 573113006 /nfs/dbraw/zinc/11/30/06/573113006.db2.gz JADGCJNUTQQDOM-SRVKXCTJSA-N 0 0 186.210 1.442 10 30 ADEERN CC[C@@H]1C(O)=CC(=O)[C@H]1C 238286708 573113051 /nfs/dbraw/zinc/11/30/51/573113051.db2.gz KNKLVZBXSBEISH-WDSKDSINSA-N 0 0 140.182 1.673 10 30 ADEERN C=CCN1CCC(C)(C)C(=O)C1 259332238 573113053 /nfs/dbraw/zinc/11/30/53/573113053.db2.gz RRICZGUTMWHKMV-UHFFFAOYSA-N 0 0 167.252 1.473 10 30 ADEERN CCOc1ccc(N)c(N)c1CC#N 238286102 573113061 /nfs/dbraw/zinc/11/30/61/573113061.db2.gz RAAANVWDLWIURJ-UHFFFAOYSA-N 0 0 191.234 1.316 10 30 ADEERN Cc1ncc2c(N)c(C#N)sc2n1 259332468 573113124 /nfs/dbraw/zinc/11/31/24/573113124.db2.gz LBLBXULRMOHAAB-UHFFFAOYSA-N 0 0 190.231 1.454 10 30 ADEERN N#Cc1cc(CCC=O)c(F)cc1F 257953933 573113182 /nfs/dbraw/zinc/11/31/82/573113182.db2.gz BFNLOSDVHYNNNN-UHFFFAOYSA-N 0 0 195.168 1.968 10 30 ADEERN C#CC[C@]1(O)CCO[C@H](C(C)C)C1 69896515 573113224 /nfs/dbraw/zinc/11/32/24/573113224.db2.gz TYQZRNZIMSZROG-QWRGUYRKSA-N 0 0 182.263 1.576 10 30 ADEERN CC[C@@]1(C#N)Oc2ccccc2[C@@H]1O 238285140 573113226 /nfs/dbraw/zinc/11/32/26/573113226.db2.gz VTKWFXIWYXFKSH-QWRGUYRKSA-N 0 0 189.214 1.785 10 30 ADEERN CCC1=C(O)C(CC)C1=O 238285300 573113237 /nfs/dbraw/zinc/11/32/37/573113237.db2.gz DYKOGWMQOXNHDP-YFKPBYRVSA-N 0 0 140.182 1.817 10 30 ADEERN C#CC[C@@]1(O)CCO[C@H](C(C)C)C1 69896520 573113295 /nfs/dbraw/zinc/11/32/95/573113295.db2.gz TYQZRNZIMSZROG-WDEREUQCSA-N 0 0 182.263 1.576 10 30 ADEERN CC(C)(C)C(=O)C#CN1CCCC1 259332817 573113350 /nfs/dbraw/zinc/11/33/50/573113350.db2.gz UYIJMKZZOGYUTP-UHFFFAOYSA-N 0 0 179.263 1.658 10 30 ADEERN CC[C@H]1CC(=O)C=CS1 238286829 573113358 /nfs/dbraw/zinc/11/33/58/573113358.db2.gz IBMRLWIRSUVNPL-ZETCQYMHSA-N 0 0 142.223 1.985 10 30 ADEERN N#CCC1(CC#N)CC(=O)C1 114741388 573113370 /nfs/dbraw/zinc/11/33/70/573113370.db2.gz FLQCWZFJEJFKJB-UHFFFAOYSA-N 0 0 148.165 1.163 10 30 ADEERN OCC(CS)(CS)C1CCC1 142032738 573113423 /nfs/dbraw/zinc/11/34/23/573113423.db2.gz WJMMFZXBRJMLHE-UHFFFAOYSA-N 0 0 192.349 1.625 10 30 ADEERN CCCC(=O)C(C#N)C#N 88329512 573113457 /nfs/dbraw/zinc/11/34/57/573113457.db2.gz FMODUFRAYDXXDF-UHFFFAOYSA-N 0 0 136.154 1.019 10 30 ADEERN C=CCC(C)(C)[C@H](N)C#N 104647290 573113487 /nfs/dbraw/zinc/11/34/87/573113487.db2.gz XEXYGHOWTVMVKC-SSDOTTSWSA-N 0 0 138.214 1.440 10 30 ADEERN C=C(C)[C@H](CO)COCC 238285758 573113498 /nfs/dbraw/zinc/11/34/98/573113498.db2.gz NNKLYSLOXWNIBZ-MRVPVSSYSA-N 0 0 144.214 1.208 10 30 ADEERN C#CCCCC(=O)NC[C@H]1C[C@H]1C 308261498 573113529 /nfs/dbraw/zinc/11/35/29/573113529.db2.gz NNQAHZYVQGAIAY-NXEZZACHSA-N 0 0 179.263 1.562 10 30 ADEERN Nc1c(C=NO)ccc2ncccc12 308261560 573113610 /nfs/dbraw/zinc/11/36/10/573113610.db2.gz LIORMTVHNLXADF-UHFFFAOYSA-N 0 0 187.202 1.625 10 30 ADEERN C#C[C@](C)(CC)[C@H](C)O 238286608 573113537 /nfs/dbraw/zinc/11/35/37/573113537.db2.gz LAZYAEGEMQNGJL-JGVFFNPUSA-N 0 0 126.199 1.417 10 30 ADEERN C=CCCC[C@@H](C)OC(=O)[C@H](C)O 308258879 573113546 /nfs/dbraw/zinc/11/35/46/573113546.db2.gz MKNBWUPGZDXFSV-BDAKNGLRSA-N 0 0 186.251 1.655 10 30 ADEERN C#CCC[C@@]1(O)CCOC(C)(C)C1 69896640 573113555 /nfs/dbraw/zinc/11/35/55/573113555.db2.gz YSJMCCKVLLBYPL-LLVKDONJSA-N 0 0 182.263 1.720 10 30 ADEERN CC[C@H]1CC(=O)C(C)=C1OC 238286499 573113564 /nfs/dbraw/zinc/11/35/64/573113564.db2.gz ZHIGHZGKMQNBRQ-ZETCQYMHSA-N 0 0 154.209 1.906 10 30 ADEERN CN(C)C(=O)CON=C1CCCC1 308261829 573114705 /nfs/dbraw/zinc/11/47/05/573114705.db2.gz MXPSFUREJDPAKL-UHFFFAOYSA-N 0 0 184.239 1.021 10 30 ADEERN C#C[C@](C)(CC)[C@@H](C)O 238286570 573113953 /nfs/dbraw/zinc/11/39/53/573113953.db2.gz LAZYAEGEMQNGJL-HTQZYQBOSA-N 0 0 126.199 1.417 10 30 ADEERN C=CCNN[C@H](C)c1cc(C)on1 308261990 573113916 /nfs/dbraw/zinc/11/39/16/573113916.db2.gz NTURTGJAXFIQPS-MRVPVSSYSA-N 0 0 181.239 1.324 10 30 ADEERN C#CCCCC(=O)NC[C@@H]1C[C@@H]1C 308261499 573113979 /nfs/dbraw/zinc/11/39/79/573113979.db2.gz NNQAHZYVQGAIAY-UWVGGRQHSA-N 0 0 179.263 1.562 10 30 ADEERN N#CC1CCC(NC(=O)C2CC2)CC1 259329600 573113980 /nfs/dbraw/zinc/11/39/80/573113980.db2.gz XQHHIXDRADVVOB-UHFFFAOYSA-N 0 0 192.262 1.595 10 30 ADEERN C=C[C@@H](C)[C@H](C)C(=O)OC1COC1 308261962 573114016 /nfs/dbraw/zinc/11/40/16/573114016.db2.gz NSRQOOQRXNGJHM-SFYZADRCSA-N 0 0 184.235 1.387 10 30 ADEERN C=C[C@H](C)[C@H](C)C(=O)OC1COC1 308261963 573114068 /nfs/dbraw/zinc/11/40/68/573114068.db2.gz NSRQOOQRXNGJHM-YUMQZZPRSA-N 0 0 184.235 1.387 10 30 ADEERN N#C[C@@H]1Cc2ccc(O)cc2C1 142086105 573114119 /nfs/dbraw/zinc/11/41/19/573114119.db2.gz HRGPBHQRZNGPCJ-SSDOTTSWSA-N 0 0 159.188 1.631 10 30 ADEERN CC[C@H]1CC(=O)C=C1OC 238286788 573114163 /nfs/dbraw/zinc/11/41/63/573114163.db2.gz CQVGTCQPTVTFQC-LURJTMIESA-N 0 0 140.182 1.516 10 30 ADEERN CCOC(=O)C(=CC(C)=O)NC(C)C 308262056 573114165 /nfs/dbraw/zinc/11/41/65/573114165.db2.gz MPJIWOWFQABBDG-TWGQIWQCSA-N 0 0 199.250 1.020 10 30 ADEERN C=C(C)CCNC(=O)CCCS 387520339 573114197 /nfs/dbraw/zinc/11/41/97/573114197.db2.gz ZSNHZVGVZZDZEI-UHFFFAOYSA-N 0 0 187.308 1.779 10 30 ADEERN C#CC[C@]1(O)CCO[C@@H](CC)C1 69895997 573114224 /nfs/dbraw/zinc/11/42/24/573114224.db2.gz QNYNRNQIBWRDRW-UWVGGRQHSA-N 0 0 168.236 1.330 10 30 ADEERN CCOC(=O)CNC(C)=C(C)C(C)=O 308261621 573114243 /nfs/dbraw/zinc/11/42/43/573114243.db2.gz MASGRKFDNIOBFD-FPLPWBNLSA-N 0 0 199.250 1.022 10 30 ADEERN C#CCCCC(=O)NC[C@@H]1C[C@H]1C 308261501 573114275 /nfs/dbraw/zinc/11/42/75/573114275.db2.gz NNQAHZYVQGAIAY-ZJUUUORDSA-N 0 0 179.263 1.562 10 30 ADEERN O=C(c1ccc2[nH]cnc2c1)[C@@H]1CO1 259329324 573114281 /nfs/dbraw/zinc/11/42/81/573114281.db2.gz UQIHYUKDKTWCOW-VIFPVBQESA-N 0 0 188.186 1.144 10 30 ADEERN CC[C@H]1C(C=O)[C@@H]1CC 238285187 573114349 /nfs/dbraw/zinc/11/43/49/573114349.db2.gz UZQFNCDJFQNQQN-RNFRBKRXSA-N 0 0 126.199 1.868 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)OC1COC1 308261961 573114372 /nfs/dbraw/zinc/11/43/72/573114372.db2.gz NSRQOOQRXNGJHM-JGVFFNPUSA-N 0 0 184.235 1.387 10 30 ADEERN N#Cc1ccc(-c2cc(N)no2)cc1 257953955 573114518 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/nfs/dbraw/zinc/11/79/21/573117921.db2.gz KCVJDDWZUOKSFO-QMMMGPOBSA-N 0 0 189.324 1.953 10 30 ADEERN O=C1C=CC=C[C@@H](O)C12CCCC2 144055734 573118052 /nfs/dbraw/zinc/11/80/52/573118052.db2.gz PZQCPENENZFPOY-SECBINFHSA-N 0 0 178.231 1.603 10 30 ADEERN C#C[C@@H](O)[C@]1(C)CC1(C)C 642827429 573118105 /nfs/dbraw/zinc/11/81/05/573118105.db2.gz GOHNZVPORIEAOZ-APPZFPTMSA-N 0 0 138.210 1.417 10 30 ADEERN CC(C)/C=C/C(=O)OC[C@@H](C)C#N 308267903 573118168 /nfs/dbraw/zinc/11/81/68/573118168.db2.gz QPJWVDLPKYNOFW-MOVJSRMASA-N 0 0 181.235 1.901 10 30 ADEERN O=C1C=CC=C[C@H](O)C12CCCC2 144055936 573118169 /nfs/dbraw/zinc/11/81/69/573118169.db2.gz PZQCPENENZFPOY-VIFPVBQESA-N 0 0 178.231 1.603 10 30 ADEERN CC[C@@H](C=O)n1cccn1 114745871 573118200 /nfs/dbraw/zinc/11/82/00/573118200.db2.gz PETJILMCGGYVMR-ZETCQYMHSA-N 0 0 138.170 1.033 10 30 ADEERN C[C@@H](C#N)COC(=O)C(C)(C)C#N 308267890 573118228 /nfs/dbraw/zinc/11/82/28/573118228.db2.gz QOQXANXXPFGFSE-ZETCQYMHSA-N 0 0 180.207 1.239 10 30 ADEERN C[Si](C)(C)C#C[C@@H]1NCCS1 197992479 573118338 /nfs/dbraw/zinc/11/83/38/573118338.db2.gz VKHCIVMPZGLHPT-MRVPVSSYSA-N 0 0 185.368 1.530 10 30 ADEERN COCc1ccc(CCC=O)cc1 257945444 573118358 /nfs/dbraw/zinc/11/83/58/573118358.db2.gz DSWIRWONILQLCO-UHFFFAOYSA-N 0 0 178.231 1.965 10 30 ADEERN C#C[C@@](C)(CC)CCCO 238288076 573118596 /nfs/dbraw/zinc/11/85/96/573118596.db2.gz WMYRYUAVXDWCIL-VIFPVBQESA-N 0 0 140.226 1.808 10 30 ADEERN Cc1cc(C#N)[nH]c(=S)c1 307024383 573118616 /nfs/dbraw/zinc/11/86/16/573118616.db2.gz IPUOFDLCMXQEIW-UHFFFAOYSA-N 0 0 150.206 1.550 10 30 ADEERN N#Cc1ccc2c(c1)CCN2C=O 307028251 573118693 /nfs/dbraw/zinc/11/86/93/573118693.db2.gz MSJHVCZINGHMOX-UHFFFAOYSA-N 0 0 172.187 1.077 10 30 ADEERN C[C@H]1CCC(=O)C(=CN)C1 104649313 573118771 /nfs/dbraw/zinc/11/87/71/573118771.db2.gz VBFMRBSUSRWKME-ZHURGCMGSA-N 0 0 139.198 1.218 10 30 ADEERN N#C[C@H]1C[C@H]1c1ccccn1 259331583 573118797 /nfs/dbraw/zinc/11/87/97/573118797.db2.gz YNRBWKMXOKPHOP-HTQZYQBOSA-N 0 0 144.177 1.709 10 30 ADEERN CC[C@@H]1C=C(C(C)=O)C1 238287982 573118800 /nfs/dbraw/zinc/11/88/00/573118800.db2.gz JEROVUMMLYOFMG-SSDOTTSWSA-N 0 0 124.183 1.932 10 30 ADEERN C[C@@H]1C[C@H]1COC(=O)C(C)(C)C#N 308266839 573118857 /nfs/dbraw/zinc/11/88/57/573118857.db2.gz QFKNVZXEFXIXGD-SFYZADRCSA-N 0 0 181.235 1.735 10 30 ADEERN C[C@H](CC#N)N1CCCCC1=O 88282643 573118862 /nfs/dbraw/zinc/11/88/62/573118862.db2.gz PPDRZEQUWPADJJ-MRVPVSSYSA-N 0 0 166.224 1.301 10 30 ADEERN N#CCNCc1cc(F)ccc1F 82599724 573118887 /nfs/dbraw/zinc/11/88/87/573118887.db2.gz YEEHUJYSZOSGHO-UHFFFAOYSA-N 0 0 182.173 1.578 10 30 ADEERN CC(C)CN(C)CC(=O)CC#N 259331225 573118907 /nfs/dbraw/zinc/11/89/07/573118907.db2.gz XATBGVXROGIBLC-UHFFFAOYSA-N 0 0 168.240 1.057 10 30 ADEERN N#Cc1cncc(Nc2cccnc2)n1 259601046 573118946 /nfs/dbraw/zinc/11/89/46/573118946.db2.gz CZZIRKZWWFKOHX-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN CCc1nccnc1CCS 238287505 573118971 /nfs/dbraw/zinc/11/89/71/573118971.db2.gz FFFGDVSPVXDDON-UHFFFAOYSA-N 0 0 168.265 1.511 10 30 ADEERN CC[C@H](C=O)n1cccn1 114745873 573118982 /nfs/dbraw/zinc/11/89/82/573118982.db2.gz PETJILMCGGYVMR-SSDOTTSWSA-N 0 0 138.170 1.033 10 30 ADEERN C=C=CC(C)(C)[C@H](N)C#N 104649254 573119036 /nfs/dbraw/zinc/11/90/36/573119036.db2.gz WTYYOHMIOSFDFO-SSDOTTSWSA-N 0 0 136.198 1.205 10 30 ADEERN C[C@H]1C[C@@H]1COC(=O)C(C)(C)C#N 308266838 573119053 /nfs/dbraw/zinc/11/90/53/573119053.db2.gz QFKNVZXEFXIXGD-JGVFFNPUSA-N 0 0 181.235 1.735 10 30 ADEERN CCCN=NC(=N)SC 104647888 573119056 /nfs/dbraw/zinc/11/90/56/573119056.db2.gz ZWKREQVAOIQYDX-QPJJXVBHSA-N 0 0 145.231 1.060 10 30 ADEERN CCC1([C@@H](C=O)OCCO)CCC1 686131132 573119073 /nfs/dbraw/zinc/11/90/73/573119073.db2.gz PHLCEHFWDBMTAQ-SECBINFHSA-N 0 0 186.251 1.143 10 30 ADEERN C[Si](C)(C)C#C[C@H]1NCCS1 197992484 573119111 /nfs/dbraw/zinc/11/91/11/573119111.db2.gz VKHCIVMPZGLHPT-QMMMGPOBSA-N 0 0 185.368 1.530 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)O[C@H](C)C#N 308267186 573119159 /nfs/dbraw/zinc/11/91/59/573119159.db2.gz QFVPPVOSFRLGCN-DJLDLDEBSA-N 0 0 181.235 1.900 10 30 ADEERN CN(CC=NO)Cc1ccccc1F 714631855 573119347 /nfs/dbraw/zinc/11/93/47/573119347.db2.gz OPSRHJCBSFIKAX-UHFFFAOYSA-N 0 0 196.225 1.718 10 30 ADEERN C=C[C@@H]1CC2(CC[C@H]1C=O)OCCO2 144019145 573119404 /nfs/dbraw/zinc/11/94/04/573119404.db2.gz DZOJJHIWDBBALI-ZJUUUORDSA-N 0 0 196.246 1.531 10 30 ADEERN CC(C)/C=C\C(=O)OC[C@H](C)C#N 308267906 573119614 /nfs/dbraw/zinc/11/96/14/573119614.db2.gz QPJWVDLPKYNOFW-XRVBUDJMSA-N 0 0 181.235 1.901 10 30 ADEERN C=CCC(=C)CCO 143987308 573119629 /nfs/dbraw/zinc/11/96/29/573119629.db2.gz XAQGISOYQLXFQB-UHFFFAOYSA-N 0 0 112.172 1.501 10 30 ADEERN C[C@H](C#N)COC(=O)C(C)(C)C#N 308267889 573119635 /nfs/dbraw/zinc/11/96/35/573119635.db2.gz QOQXANXXPFGFSE-SSDOTTSWSA-N 0 0 180.207 1.239 10 30 ADEERN CC(C)CC#CC=O 144049032 573119665 /nfs/dbraw/zinc/11/96/65/573119665.db2.gz UBLCHFGWSIOPST-UHFFFAOYSA-N 0 0 110.156 1.235 10 30 ADEERN C[C@H](CC=O)c1ccc(F)c(O)c1O 257947661 573119686 /nfs/dbraw/zinc/11/96/86/573119686.db2.gz AMOYFVQUWKQQTP-ZCFIWIBFSA-N 0 0 198.193 1.929 10 30 ADEERN CC(C#N)=NNC(=N)c1ccccc1 308266957 573119701 /nfs/dbraw/zinc/11/97/01/573119701.db2.gz JCFBZLUIWFHPLA-UHFFFAOYSA-N 0 0 186.218 1.291 10 30 ADEERN CCCCOc1cc(C#N)nc(C)n1 308268074 573119759 /nfs/dbraw/zinc/11/97/59/573119759.db2.gz ABQICZPGZFPQLA-UHFFFAOYSA-N 0 0 191.234 1.836 10 30 ADEERN CC[C@@H](N)c1occc1C#N 238287663 573119791 /nfs/dbraw/zinc/11/97/91/573119791.db2.gz NDTPOMYDCWSQSX-SSDOTTSWSA-N 0 0 150.181 1.561 10 30 ADEERN O=C[C@H]1CCC[C@H](C=O)C1 114783359 573119793 /nfs/dbraw/zinc/11/97/93/573119793.db2.gz WHKHKMGAZGBKCK-YUMQZZPRSA-N 0 0 140.182 1.191 10 30 ADEERN C#CCON=C(C)CC(C)(C)OC 308273553 573119804 /nfs/dbraw/zinc/11/98/04/573119804.db2.gz UEVZPDSFNAUKDK-UHFFFAOYSA-N 0 0 183.251 1.827 10 30 ADEERN C=C=CC(C)(C)[C@@H](N)C#N 104649260 573119815 /nfs/dbraw/zinc/11/98/15/573119815.db2.gz WTYYOHMIOSFDFO-ZETCQYMHSA-N 0 0 136.198 1.205 10 30 ADEERN CC1=CC=C[C@@H](O)C(C)(C)C1=O 144055314 573119823 /nfs/dbraw/zinc/11/98/23/573119823.db2.gz WKAMADMGJQQLDD-MRVPVSSYSA-N 0 0 166.220 1.459 10 30 ADEERN C[C@@H]1CCC(=O)C(=CN)C1 104649308 573119844 /nfs/dbraw/zinc/11/98/44/573119844.db2.gz VBFMRBSUSRWKME-XOQWBGJWSA-N 0 0 139.198 1.218 10 30 ADEERN CC1(C)/C(=C/C=NO)CC[C@H]1C(N)=O 308268245 573119920 /nfs/dbraw/zinc/11/99/20/573119920.db2.gz NKXQSELJDUVIIX-OVHADOFFSA-N 0 0 196.250 1.294 10 30 ADEERN C[C@@H](OC(=O)CCCC#N)C(F)F 308266779 573119936 /nfs/dbraw/zinc/11/99/36/573119936.db2.gz QDLHNSVHMSJONO-ZCFIWIBFSA-N 0 0 191.177 1.877 10 30 ADEERN O=CCCc1cccc2c1CCO2 257947043 573120010 /nfs/dbraw/zinc/12/00/10/573120010.db2.gz FAVFBPCUQULINZ-UHFFFAOYSA-N 0 0 176.215 1.753 10 30 ADEERN CC1=NC=S=C1C(=O)[C@H](O)C(C)C 642847078 573120051 /nfs/dbraw/zinc/12/00/51/573120051.db2.gz UZEPEVZKSBFZAR-SSDOTTSWSA-N 0 0 199.275 1.057 10 30 ADEERN C#C[C@](C)(C=C)OC(=O)[C@H]1C[C@@H]1C 308267193 573120053 /nfs/dbraw/zinc/12/00/53/573120053.db2.gz QFXKPHHFDDAHHP-ATZCPNFKSA-N 0 0 178.231 1.764 10 30 ADEERN C/C=C\COc1cc(C#N)ccn1 220354896 573120134 /nfs/dbraw/zinc/12/01/34/573120134.db2.gz CLLZTAXNDVXIHR-IHWYPQMZSA-N 0 0 174.203 1.908 10 30 ADEERN C#CC[C@](C)(O)c1cncc(F)c1 235716531 573120157 /nfs/dbraw/zinc/12/01/57/573120157.db2.gz CHKKFJCGKQHYJA-JTQLQIEISA-N 0 0 179.194 1.452 10 30 ADEERN CCS[C@@H](C#N)C(=O)CC 238287864 573120182 /nfs/dbraw/zinc/12/01/82/573120182.db2.gz GABJGPQWAMQTLR-ZETCQYMHSA-N 0 0 157.238 1.611 10 30 ADEERN C#C[C@](C)(C=C)OC(=O)[C@@H]1C[C@@H]1C 308267197 573120200 /nfs/dbraw/zinc/12/02/00/573120200.db2.gz QFXKPHHFDDAHHP-IQJOONFLSA-N 0 0 178.231 1.764 10 30 ADEERN Cc1nc[nH]c1C(=NO)c1cc[nH]c1 308268185 573120209 /nfs/dbraw/zinc/12/02/09/573120209.db2.gz MOIFKCNKCLYVBZ-UHFFFAOYSA-N 0 0 190.206 1.273 10 30 ADEERN N#C[C@]1(c2ccccn2)CCCN1 258531613 573120212 /nfs/dbraw/zinc/12/02/12/573120212.db2.gz CXQPUWNDDNSJCT-JTQLQIEISA-N 0 0 173.219 1.184 10 30 ADEERN COc1c(CC#N)ccc(C)c1O 257948879 573120226 /nfs/dbraw/zinc/12/02/26/573120226.db2.gz FKHLYWSPMSPXLO-UHFFFAOYSA-N 0 0 177.203 1.775 10 30 ADEERN CCCC/C(C)=N/C(N)=O 104648818 573120273 /nfs/dbraw/zinc/12/02/73/573120273.db2.gz PEKDLITVEPLOSP-RMKNXTFCSA-N 0 0 142.202 1.716 10 30 ADEERN C=CCNC(=O)Nc1ccc(O)cc1 144016279 573120297 /nfs/dbraw/zinc/12/02/97/573120297.db2.gz XQUHTWBUNJPJAM-UHFFFAOYSA-N 0 0 192.218 1.700 10 30 ADEERN CC(C)(C#N)C(=O)OCC1(F)CC1 308273721 573120326 /nfs/dbraw/zinc/12/03/26/573120326.db2.gz UCPDWDKMPVYLOR-UHFFFAOYSA-N 0 0 185.198 1.581 10 30 ADEERN Cc1cc(=O)n(CCCC#N)c(C)n1 82599028 573120354 /nfs/dbraw/zinc/12/03/54/573120354.db2.gz LLQDGQGWDQXXAI-UHFFFAOYSA-N 0 0 191.234 1.164 10 30 ADEERN Cl/C=C\CON=Cc1cncnc1 393503130 573120388 /nfs/dbraw/zinc/12/03/88/573120388.db2.gz VVIVPEJLVKLLDQ-JSHXRNTCSA-N 0 0 197.625 1.580 10 30 ADEERN CC(=O)c1ccc(N(O)C(C)=O)cc1 114747462 573120416 /nfs/dbraw/zinc/12/04/16/573120416.db2.gz XUMTZKVLAGWNRS-UHFFFAOYSA-N 0 0 193.202 1.631 10 30 ADEERN N#C[C@H](CO)C[C@H]1CCCS1 642846274 573120624 /nfs/dbraw/zinc/12/06/24/573120624.db2.gz VCXAGCLOQPTIDG-HTQZYQBOSA-N 0 0 171.265 1.404 10 30 ADEERN CC(C)(C)C[C@@](C)(N)C#N 104648888 573120690 /nfs/dbraw/zinc/12/06/90/573120690.db2.gz NDXJZABKMSSMIR-MRVPVSSYSA-N 0 0 140.230 1.664 10 30 ADEERN O=C[C@@H]1CCC[C@@H](C=O)C1 114783361 573120667 /nfs/dbraw/zinc/12/06/67/573120667.db2.gz WHKHKMGAZGBKCK-HTQZYQBOSA-N 0 0 140.182 1.191 10 30 ADEERN C=C[C@](C)(O)c1cncc(F)c1 235715443 573120669 /nfs/dbraw/zinc/12/06/69/573120669.db2.gz QKFZWIXVXHHDCP-VIFPVBQESA-N 0 0 167.183 1.614 10 30 ADEERN CN(C)[C@H](CC#N)c1ccccn1 259330850 573120673 /nfs/dbraw/zinc/12/06/73/573120673.db2.gz DVSFVCUNDDOTGV-SNVBAGLBSA-N 0 0 175.235 1.598 10 30 ADEERN N#CC1([C@H](N)c2ccccc2)COC1 259330946 573120730 /nfs/dbraw/zinc/12/07/30/573120730.db2.gz JBLNCVVVCBDZLM-SNVBAGLBSA-N 0 0 188.230 1.227 10 30 ADEERN CCO[C@H](C=O)CC1CCC1 258530699 573120769 /nfs/dbraw/zinc/12/07/69/573120769.db2.gz NHQNRWNMIRCXKO-VIFPVBQESA-N 0 0 156.225 1.781 10 30 ADEERN C=C(CC)[C@@H](O)C(C)C 197992772 573120801 /nfs/dbraw/zinc/12/08/01/573120801.db2.gz YXQWXTAZIJALBS-QMMMGPOBSA-N 0 0 128.215 1.970 10 30 ADEERN CN(C)[C@@H](CC#N)c1ccccn1 259330846 573120810 /nfs/dbraw/zinc/12/08/10/573120810.db2.gz DVSFVCUNDDOTGV-JTQLQIEISA-N 0 0 175.235 1.598 10 30 ADEERN C[C@@H](C#N)NCc1cc(F)ccc1F 82599643 573120819 /nfs/dbraw/zinc/12/08/19/573120819.db2.gz FAFXOGYVTOOJDX-ZETCQYMHSA-N 0 0 196.200 1.966 10 30 ADEERN N#C[C@@H]1C[C@H]1c1ccccn1 259331585 573120932 /nfs/dbraw/zinc/12/09/32/573120932.db2.gz YNRBWKMXOKPHOP-JGVFFNPUSA-N 0 0 144.177 1.709 10 30 ADEERN CC(=O)C1=C(C)C(=O)CCC1 198678183 573120939 /nfs/dbraw/zinc/12/09/39/573120939.db2.gz DKRMOMLXCJZXEM-UHFFFAOYSA-N 0 0 152.193 1.645 10 30 ADEERN CC1(C)C(=O)C=CCC[C@H]1O 144056723 573120990 /nfs/dbraw/zinc/12/09/90/573120990.db2.gz OKXSYRDSBQFLDW-MRVPVSSYSA-N 0 0 154.209 1.293 10 30 ADEERN C=CCCC[C@H](O)[C@H](C)O 198674252 573121018 /nfs/dbraw/zinc/12/10/18/573121018.db2.gz KWLKEVFWLLAAFB-YUMQZZPRSA-N 0 0 144.214 1.084 10 30 ADEERN CC1(C)C(=O)C=CCC[C@@H]1O 144056933 573121021 /nfs/dbraw/zinc/12/10/21/573121021.db2.gz OKXSYRDSBQFLDW-QMMMGPOBSA-N 0 0 154.209 1.293 10 30 ADEERN CCSC1=C(C)C(=O)C1 238280558 573121070 /nfs/dbraw/zinc/12/10/70/573121070.db2.gz DBQMLQWJOOFGGK-UHFFFAOYSA-N 0 0 142.223 1.986 10 30 ADEERN N#Cc1cc2cc(C=O)oc2cn1 259601263 573121080 /nfs/dbraw/zinc/12/10/80/573121080.db2.gz GOMPAHQHSYTVBP-UHFFFAOYSA-N 0 0 172.143 1.512 10 30 ADEERN CC1(C)C=CC(=O)[C@H](CCO)C1 144015808 573121085 /nfs/dbraw/zinc/12/10/85/573121085.db2.gz HLAIDFUYQOWKNH-MRVPVSSYSA-N 0 0 168.236 1.540 10 30 ADEERN C#CCN(CC=C)c1cccc(C#N)n1 308884783 573121097 /nfs/dbraw/zinc/12/10/97/573121097.db2.gz WOJKOKBDCNYGJI-UHFFFAOYSA-N 0 0 197.241 1.579 10 30 ADEERN C=C[C@H](O)C[C@@H](C)OCC 238280563 573121171 /nfs/dbraw/zinc/12/11/71/573121171.db2.gz KFWRESGYHFYQPK-SFYZADRCSA-N 0 0 144.214 1.348 10 30 ADEERN CCC[C@@H]1SCC(=O)[C@@H]1C#N 238280521 573121213 /nfs/dbraw/zinc/12/12/13/573121213.db2.gz KHKSYMAZQKCNPF-XPUUQOCRSA-N 0 0 169.249 1.611 10 30 ADEERN Cc1nonc1-c1c(C)noc1C#N 259333677 573121249 /nfs/dbraw/zinc/12/12/49/573121249.db2.gz BQBZBTBASDLWFK-UHFFFAOYSA-N 0 0 190.162 1.213 10 30 ADEERN C[C@H](C#N)NCc1cc(F)ccc1F 82599644 573121256 /nfs/dbraw/zinc/12/12/56/573121256.db2.gz FAFXOGYVTOOJDX-SSDOTTSWSA-N 0 0 196.200 1.966 10 30 ADEERN C=C(COC(C)C)[C@@H](O)COCC 387521246 573121257 /nfs/dbraw/zinc/12/12/57/573121257.db2.gz HUZVZNZLRKLGLT-JTQLQIEISA-N 0 0 188.267 1.365 10 30 ADEERN C=CC/C=C(/CCO)C(=O)OC 215526842 573121323 /nfs/dbraw/zinc/12/13/23/573121323.db2.gz CXDDQSHXUFUHJU-YVMONPNESA-N 0 0 170.208 1.044 10 30 ADEERN CCC[C@H]1CO[C@@H](C=O)C1 238280784 573121308 /nfs/dbraw/zinc/12/13/08/573121308.db2.gz OTRNIDDHLDWHDB-HTQZYQBOSA-N 0 0 142.198 1.391 10 30 ADEERN CC(C)(C)C[C@](C)(N)C#N 104648886 573121321 /nfs/dbraw/zinc/12/13/21/573121321.db2.gz NDXJZABKMSSMIR-QMMMGPOBSA-N 0 0 140.230 1.664 10 30 ADEERN CCSCC#C[C@H](O)CC 238281458 573121376 /nfs/dbraw/zinc/12/13/76/573121376.db2.gz BBZAIYMOCXZURR-MRVPVSSYSA-N 0 0 158.266 1.514 10 30 ADEERN CCC(=NCC(F)F)NC#N 238280624 573121614 /nfs/dbraw/zinc/12/16/14/573121614.db2.gz KJUTVIFFKWXZLS-UHFFFAOYSA-N 0 0 161.155 1.131 10 30 ADEERN CCCCCCCCN1CNCC1=O 131954906 573121940 /nfs/dbraw/zinc/12/19/40/573121940.db2.gz YCOQWJUCBYHPAR-UHFFFAOYSA-N 0 0 198.310 1.736 10 30 ADEERN COc1ccc2c(c1C#N)COC2 257947269 573121969 /nfs/dbraw/zinc/12/19/69/573121969.db2.gz FGHDBTJBTNFREQ-UHFFFAOYSA-N 0 0 175.187 1.597 10 30 ADEERN C[C@H](CC#N)NO[C@@H]1CCCCO1 308268476 573121978 /nfs/dbraw/zinc/12/19/78/573121978.db2.gz QWRDTGQQNBPPDX-RKDXNWHRSA-N 0 0 184.239 1.336 10 30 ADEERN C=C(Cl)[C@H](O)CSCC 238284715 573122012 /nfs/dbraw/zinc/12/20/12/573122012.db2.gz ALNQSTPPENXFEE-ZCFIWIBFSA-N 0 0 166.673 1.853 10 30 ADEERN C[C@@H]1CN(C(C)(C)C#N)CCO1 306536811 573122067 /nfs/dbraw/zinc/12/20/67/573122067.db2.gz QXOCSZHICPBMLE-MRVPVSSYSA-N 0 0 168.240 1.009 10 30 ADEERN CCC(CC)=NOC(N)=O 104647842 573122070 /nfs/dbraw/zinc/12/20/70/573122070.db2.gz SAPHJSMIBLJRDJ-UHFFFAOYSA-N 0 0 144.174 1.258 10 30 ADEERN C=C(C)[C@@H](C)OC(=O)CSCC#N 308274176 573122077 /nfs/dbraw/zinc/12/20/77/573122077.db2.gz UIUUTAKUCFWVPF-MRVPVSSYSA-N 0 0 199.275 1.751 10 30 ADEERN CC(C)(C)OC(=O)N(CC#N)CC#N 82610495 573122120 /nfs/dbraw/zinc/12/21/20/573122120.db2.gz AWNFJLBWGKSRRX-UHFFFAOYSA-N 0 0 195.222 1.271 10 30 ADEERN COc1c(O)cc(C#N)c(C)c1C 257947053 573122241 /nfs/dbraw/zinc/12/22/41/573122241.db2.gz FBBUPBZJVOJFLH-UHFFFAOYSA-N 0 0 177.203 1.889 10 30 ADEERN O=CCC[C@@H]1CCCC[C@@H]1O 114829277 573122446 /nfs/dbraw/zinc/12/24/46/573122446.db2.gz AOYPIUXQQDQINI-IUCAKERBSA-N 0 0 156.225 1.517 10 30 ADEERN CC(Cc1ccccc1)=NOC(N)=O 308274092 573122528 /nfs/dbraw/zinc/12/25/28/573122528.db2.gz JOVOGRRERXBNQA-UHFFFAOYSA-N 0 0 192.218 1.700 10 30 ADEERN CC1=NC=S=C1C(=O)[C@@H](O)C(C)C 642847079 573122531 /nfs/dbraw/zinc/12/25/31/573122531.db2.gz UZEPEVZKSBFZAR-ZETCQYMHSA-N 0 0 199.275 1.057 10 30 ADEERN COc1ccc(N)c2c1C[C@@H](C#N)O2 259331910 573122552 /nfs/dbraw/zinc/12/25/52/573122552.db2.gz DUNWCWAJDMNJET-LURJTMIESA-N 0 0 190.202 1.104 10 30 ADEERN C/C=C\COc1ccc(C#N)cn1 220354981 573122620 /nfs/dbraw/zinc/12/26/20/573122620.db2.gz VNCFBHRQXRXYII-IHWYPQMZSA-N 0 0 174.203 1.908 10 30 ADEERN C=CC[C@@H]([NH3+])C(=O)N1CCCC1(C)C 128744771 573122709 /nfs/dbraw/zinc/12/27/09/573122709.db2.gz RQJMTHFRDGIOIC-SECBINFHSA-N 0 0 196.294 1.291 10 30 ADEERN N#Cc1nc(Cl)n2c1CCCC2 259335432 573122795 /nfs/dbraw/zinc/12/27/95/573122795.db2.gz HQMLLMKPCUPIKZ-UHFFFAOYSA-N 0 0 181.626 1.744 10 30 ADEERN Cc1ncc(C#N)n1Cc1cccnc1 259335594 573122828 /nfs/dbraw/zinc/12/28/28/573122828.db2.gz LIFYNJRUGRNXOX-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN C[C@H](C#N)COC(=O)CCCC#N 308274173 573122888 /nfs/dbraw/zinc/12/28/88/573122888.db2.gz UIPHURIZLVTRRS-MRVPVSSYSA-N 0 0 180.207 1.383 10 30 ADEERN Cc1nn(CCC#N)c(Cl)c1C#N 82608358 573122899 /nfs/dbraw/zinc/12/28/99/573122899.db2.gz RIDJHSOFLKBXIR-UHFFFAOYSA-N 0 0 194.625 1.630 10 30 ADEERN Cc1cnc(-c2cc(C#N)sn2)o1 259331832 573122908 /nfs/dbraw/zinc/12/29/08/573122908.db2.gz DTFPURGDMVSIPH-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN C=C1[C@@H](CC)[C@@H]1C(C)=O 238286482 573122977 /nfs/dbraw/zinc/12/29/77/573122977.db2.gz SZOZDDJNFUTGLZ-SFYZADRCSA-N 0 0 124.183 1.788 10 30 ADEERN N#C[C@H]1Cc2cc(N)c(Cl)cc2O1 259331920 573122984 /nfs/dbraw/zinc/12/29/84/573122984.db2.gz DUNZFWUPWOWOPC-ZCFIWIBFSA-N 0 0 194.621 1.749 10 30 ADEERN CN1CCN(CC=O)c2ccccc21 82605131 573123011 /nfs/dbraw/zinc/12/30/11/573123011.db2.gz HWWLJDSUFLPVND-UHFFFAOYSA-N 0 0 190.246 1.142 10 30 ADEERN CN(C)[C@H](C=O)c1cc(F)ccc1F 259337163 573123048 /nfs/dbraw/zinc/12/30/48/573123048.db2.gz FBCYJXNTPZHCBW-SNVBAGLBSA-N 0 0 199.200 1.766 10 30 ADEERN C[C@@H](CC=NN)C(=O)OC(C)(C)C 308274494 573123050 /nfs/dbraw/zinc/12/30/50/573123050.db2.gz UQOGJUBLGXFISS-ZETCQYMHSA-N 0 0 186.255 1.299 10 30 ADEERN CCc1cc(C#N)sn1 259335203 573123078 /nfs/dbraw/zinc/12/30/78/573123078.db2.gz DXYAMIXPJHUIBD-UHFFFAOYSA-N 0 0 138.195 1.577 10 30 ADEERN CCO[C@@H](C=O)CC1CCC1 258530693 573123085 /nfs/dbraw/zinc/12/30/85/573123085.db2.gz NHQNRWNMIRCXKO-SECBINFHSA-N 0 0 156.225 1.781 10 30 ADEERN CO[C@H]1CCC[C@H](C=O)C1 114828869 573123087 /nfs/dbraw/zinc/12/30/87/573123087.db2.gz JRHHGYPLYABTEP-YUMQZZPRSA-N 0 0 142.198 1.391 10 30 ADEERN Cl/C=C/CON=Cc1cncnc1 393503128 573123093 /nfs/dbraw/zinc/12/30/93/573123093.db2.gz VVIVPEJLVKLLDQ-BNCSNCMMSA-N 0 0 197.625 1.580 10 30 ADEERN C[C@@H]1[C@@H](C#N)[C@@H]1c1ccncc1 259601189 573123104 /nfs/dbraw/zinc/12/31/04/573123104.db2.gz MDOFYTOEXYUIBH-QNSHHTMESA-N 0 0 158.204 1.955 10 30 ADEERN Cc1cc(=O)n(C[C@@H](C)C#N)c(C)n1 82599022 573123236 /nfs/dbraw/zinc/12/32/36/573123236.db2.gz VUHOQTBTIXUHOO-ZETCQYMHSA-N 0 0 191.234 1.020 10 30 ADEERN C=CCCC[C@H](O)[C@@H](C)O 198674262 573123281 /nfs/dbraw/zinc/12/32/81/573123281.db2.gz KWLKEVFWLLAAFB-SFYZADRCSA-N 0 0 144.214 1.084 10 30 ADEERN C[C@@H]1CCCC1=NO[C@@H]1CCOC1 308268948 573123387 /nfs/dbraw/zinc/12/33/87/573123387.db2.gz RCRNHYBKVSCYPV-RKDXNWHRSA-N 0 0 183.251 1.968 10 30 ADEERN C[C@@H](CC=O)c1cccc(CCO)c1 259337449 573123406 /nfs/dbraw/zinc/12/34/06/573123406.db2.gz GXLNINSWJZXWKZ-JTQLQIEISA-N 0 0 192.258 1.914 10 30 ADEERN C=C[C@H](CO)SCC 238288657 573123419 /nfs/dbraw/zinc/12/34/19/573123419.db2.gz CMAAJGSPQOOLJE-ZCFIWIBFSA-N 0 0 132.228 1.286 10 30 ADEERN Cc1nnc2sc(CC#N)c(C)n12 259335265 573123429 /nfs/dbraw/zinc/12/34/29/573123429.db2.gz DZOBUXRYFONVNW-UHFFFAOYSA-N 0 0 192.247 1.474 10 30 ADEERN C[C@H](CC#N)NO[C@H]1CCCCO1 308268471 573123470 /nfs/dbraw/zinc/12/34/70/573123470.db2.gz QWRDTGQQNBPPDX-BDAKNGLRSA-N 0 0 184.239 1.336 10 30 ADEERN C[C@H]1CCCC1=NO[C@@H]1CCOC1 308268946 573123502 /nfs/dbraw/zinc/12/35/02/573123502.db2.gz RCRNHYBKVSCYPV-DTWKUNHWSA-N 0 0 183.251 1.968 10 30 ADEERN C#CCN(CC)c1cc(C)nc(C#N)c1 308268797 573123600 /nfs/dbraw/zinc/12/36/00/573123600.db2.gz DNCJRJKTZLITRA-UHFFFAOYSA-N 0 0 199.257 1.721 10 30 ADEERN CC(C)n1cc(N)nc1CS 257946697 573123601 /nfs/dbraw/zinc/12/36/01/573123601.db2.gz WIPDLBSFSKHQDC-UHFFFAOYSA-N 0 0 171.269 1.476 10 30 ADEERN C=CC[C@H](O)/C=C/C[C@H](O)C(C)C 238792502 573123605 /nfs/dbraw/zinc/12/36/05/573123605.db2.gz MCEYXLGPUITMPN-BZCKNUJPSA-N 0 0 184.279 1.887 10 30 ADEERN CC1=CC[C@@H]([C@@H](C)CO)CC1=O 144098744 573123634 /nfs/dbraw/zinc/12/36/34/573123634.db2.gz AEPWYIGVBCUKCL-DTWKUNHWSA-N 0 0 168.236 1.540 10 30 ADEERN CCC(Nc1cccnc1)=[NH+]C 238280568 573123667 /nfs/dbraw/zinc/12/36/67/573123667.db2.gz HFQBSENCAQZUTF-UHFFFAOYSA-N 0 0 163.224 1.741 10 30 ADEERN CC(C)CC(=O)C=C(N)C(C)(C)O 223956622 573123672 /nfs/dbraw/zinc/12/36/72/573123672.db2.gz CZKHYFBQAUJKKM-TWGQIWQCSA-N 0 0 185.267 1.215 10 30 ADEERN C[C@@H]1CCCC1=NO[C@H]1CCOC1 308268945 573123757 /nfs/dbraw/zinc/12/37/57/573123757.db2.gz RCRNHYBKVSCYPV-BDAKNGLRSA-N 0 0 183.251 1.968 10 30 ADEERN C[C@@H](O)CCCCCC=O 198668365 573123765 /nfs/dbraw/zinc/12/37/65/573123765.db2.gz RJZPZAZVVNXBTC-MRVPVSSYSA-N 0 0 144.214 1.517 10 30 ADEERN CC(C)n1c(C#N)cnc1N(C)C 259335459 573123780 /nfs/dbraw/zinc/12/37/80/573123780.db2.gz LHJPCGSCUBKNNU-UHFFFAOYSA-N 0 0 178.239 1.402 10 30 ADEERN C/C=C\COc1ncccc1C#N 220355058 573123827 /nfs/dbraw/zinc/12/38/27/573123827.db2.gz QRWZYDBWNGDQPU-IHWYPQMZSA-N 0 0 174.203 1.908 10 30 ADEERN C=C(CO)C(=O)NCCCC(C)C 308274260 573124026 /nfs/dbraw/zinc/12/40/26/573124026.db2.gz ULXIPLVTYJZYSO-UHFFFAOYSA-N 0 0 185.267 1.087 10 30 ADEERN CC[C@H](C#N)[C@@H](NC)c1cccnc1 259335315 573124090 /nfs/dbraw/zinc/12/40/90/573124090.db2.gz SDMGIHYAQHNMCE-MWLCHTKSSA-N 0 0 189.262 1.892 10 30 ADEERN CC(=O)CCOC(=O)CCCC#N 308268871 573124141 /nfs/dbraw/zinc/12/41/41/573124141.db2.gz QZEUOTJSNHQUSU-UHFFFAOYSA-N 0 0 183.207 1.203 10 30 ADEERN CCc1ccc(N)cc1[C@H](N)CC#N 238280877 573124178 /nfs/dbraw/zinc/12/41/78/573124178.db2.gz AYIFHTTWRAJESB-LLVKDONJSA-N 0 0 189.262 1.745 10 30 ADEERN C=CCC[C@@H](C)[NH2+]CCC(=O)[O-] 131942248 573125435 /nfs/dbraw/zinc/12/54/35/573125435.db2.gz OWUBDFNDXCYXRF-MRVPVSSYSA-N 0 0 171.240 1.405 10 30 ADEERN Cc1cc(-n2ccc(N)n2)cc(C#N)n1 308274640 573124215 /nfs/dbraw/zinc/12/42/15/573124215.db2.gz CYBDBGFCDNQOJK-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN CO[C@@H]1CCC[C@H](C=O)C1 114828867 573124228 /nfs/dbraw/zinc/12/42/28/573124228.db2.gz JRHHGYPLYABTEP-JGVFFNPUSA-N 0 0 142.198 1.391 10 30 ADEERN CC[C@H](C=O)C[C@@H]1CO1 238280688 573124249 /nfs/dbraw/zinc/12/42/49/573124249.db2.gz XFNXHVJHAOXXBH-NKWVEPMBSA-N 0 0 128.171 1.000 10 30 ADEERN Cc1cc(-n2cc(N)cn2)cc(C#N)n1 308273919 573124265 /nfs/dbraw/zinc/12/42/65/573124265.db2.gz AHPMWJWWCXEDSK-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN N#CC=C(N)C(F)(F)F 198672110 573124270 /nfs/dbraw/zinc/12/42/70/573124270.db2.gz DLGJGKHAAQGORG-UHFFFAOYSA-N 0 0 136.076 1.482 10 30 ADEERN C[C@H](O)CCCCCC=O 198668350 573125399 /nfs/dbraw/zinc/12/53/99/573125399.db2.gz RJZPZAZVVNXBTC-QMMMGPOBSA-N 0 0 144.214 1.517 10 30 ADEERN C[C@H]1[C@H](c2ccncc2)[C@@H]1C#N 259601191 573124311 /nfs/dbraw/zinc/12/43/11/573124311.db2.gz MDOFYTOEXYUIBH-SZEHBUNVSA-N 0 0 158.204 1.955 10 30 ADEERN CCC[C@H]1CO[C@H](C=O)C1 238280838 573124343 /nfs/dbraw/zinc/12/43/43/573124343.db2.gz OTRNIDDHLDWHDB-SFYZADRCSA-N 0 0 142.198 1.391 10 30 ADEERN CCC[C@@H]1SCC(=O)[C@H]1C#N 238280538 573124352 /nfs/dbraw/zinc/12/43/52/573124352.db2.gz KHKSYMAZQKCNPF-SVRRBLITSA-N 0 0 169.249 1.611 10 30 ADEERN C=CCC[C@H](C)[NH2+]CC(=O)[O-] 131940036 573124392 /nfs/dbraw/zinc/12/43/92/573124392.db2.gz UJTNJZXIFNFRSQ-ZETCQYMHSA-N 0 0 157.213 1.015 10 30 ADEERN C[C@H](CC=NN)C(=O)OC(C)(C)C 308274493 573124398 /nfs/dbraw/zinc/12/43/98/573124398.db2.gz UQOGJUBLGXFISS-SSDOTTSWSA-N 0 0 186.255 1.299 10 30 ADEERN CCC[C@@H](C#N)c1ncccn1 259334570 573124405 /nfs/dbraw/zinc/12/44/05/573124405.db2.gz YSUAUOBRJVXWSM-QMMMGPOBSA-N 0 0 161.208 1.884 10 30 ADEERN O=C(CCCS)NCc1ccoc1 308273916 573124426 /nfs/dbraw/zinc/12/44/26/573124426.db2.gz UOLMDQAUNCUBPU-UHFFFAOYSA-N 0 0 199.275 1.606 10 30 ADEERN Cc1[nH]c2c(c1C)CNC[C@@H]2C#N 259601268 573124477 /nfs/dbraw/zinc/12/44/77/573124477.db2.gz GOOGIFWXUHAXQT-QMMMGPOBSA-N 0 0 175.235 1.342 10 30 ADEERN C=C1[C@H](CC)[C@H]1C(C)=O 238294162 573124590 /nfs/dbraw/zinc/12/45/90/573124590.db2.gz SZOZDDJNFUTGLZ-JGVFFNPUSA-N 0 0 124.183 1.788 10 30 ADEERN CCOC(=O)[C@H](CC#N)C(=O)C(C)C 225164502 573124598 /nfs/dbraw/zinc/12/45/98/573124598.db2.gz PINPBMYIBKAIGT-MRVPVSSYSA-N 0 0 197.234 1.304 10 30 ADEERN C=C1[C@@H](CC)[C@H]1C(C)=O 238280808 573124604 /nfs/dbraw/zinc/12/46/04/573124604.db2.gz SZOZDDJNFUTGLZ-HTQZYQBOSA-N 0 0 124.183 1.788 10 30 ADEERN COc1ccc(N)c2c1C[C@H](C#N)O2 259331913 573125417 /nfs/dbraw/zinc/12/54/17/573125417.db2.gz DUNWCWAJDMNJET-ZCFIWIBFSA-N 0 0 190.202 1.104 10 30 ADEERN CC(C)(C)NC(N)=CC=O 104652439 573124668 /nfs/dbraw/zinc/12/46/68/573124668.db2.gz ICEKRFWTOIHYHU-SNAWJCMRSA-N 0 0 142.202 1.214 10 30 ADEERN C=CCC[C@@H](C)[NH2+]CC(=O)[O-] 131940219 573124774 /nfs/dbraw/zinc/12/47/74/573124774.db2.gz UJTNJZXIFNFRSQ-SSDOTTSWSA-N 0 0 157.213 1.015 10 30 ADEERN Cc1[nH]c2c(c1C)CNC[C@H]2C#N 259601265 573124790 /nfs/dbraw/zinc/12/47/90/573124790.db2.gz 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C/C(=N\[C@@H](C)c1ccccc1)C(N)=O 308270183 573125150 /nfs/dbraw/zinc/12/51/50/573125150.db2.gz UTJUDJHLUYLMGA-AXPYHWFSSA-N 0 0 190.246 1.694 10 30 ADEERN CC[C@H]1C=C(C2OCCO2)[C@@H]1C=O 238288718 573125205 /nfs/dbraw/zinc/12/52/05/573125205.db2.gz QGQSERPTOUCENO-IONNQARKSA-N 0 0 182.219 1.141 10 30 ADEERN Cc1noc2ccnc(CC#N)c12 259601287 573125231 /nfs/dbraw/zinc/12/52/31/573125231.db2.gz GPGLISLOPFJXFQ-UHFFFAOYSA-N 0 0 173.175 1.597 10 30 ADEERN C#C[C@@H](C)OC(=O)Cc1cncs1 308251518 573125242 /nfs/dbraw/zinc/12/52/42/573125242.db2.gz HQLRTASWLKVYGR-SSDOTTSWSA-N 0 0 195.243 1.251 10 30 ADEERN C=CCN(C)C(=O)C[C@H](O)C(C)C 308270108 573125468 /nfs/dbraw/zinc/12/54/68/573125468.db2.gz RPETWKWIANMWDR-VIFPVBQESA-N 0 0 185.267 1.038 10 30 ADEERN C#CCN(CC#C)C(=O)OC(C)C 308270109 573125281 /nfs/dbraw/zinc/12/52/81/573125281.db2.gz RPHAMNQRANSNEZ-UHFFFAOYSA-N 0 0 179.219 1.100 10 30 ADEERN C/C(=N\[C@H](C)c1ccccc1)C(N)=O 308270181 573125288 /nfs/dbraw/zinc/12/52/88/573125288.db2.gz 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175.216 1.805 10 30 ADEERN C[C@]1(c2ccccc2O)C[C@H]1C=O 257949292 573126236 /nfs/dbraw/zinc/12/62/36/573126236.db2.gz VYSLTJCTKHGTHP-KWQFWETISA-N 0 0 176.215 1.869 10 30 ADEERN N#C[C@H]1Cc2cc(N)ccc2O1 259331904 573126252 /nfs/dbraw/zinc/12/62/52/573126252.db2.gz DUKLYBJFQHASGG-MRVPVSSYSA-N 0 0 160.176 1.096 10 30 ADEERN C=CC[C@H](O)C1(OC)CCCC1 128771992 573126280 /nfs/dbraw/zinc/12/62/80/573126280.db2.gz SIZULLGNMMIYLV-VIFPVBQESA-N 0 0 170.252 1.883 10 30 ADEERN C=CCSCC(=O)NCCC#CC 308272732 573126328 /nfs/dbraw/zinc/12/63/28/573126328.db2.gz SXQBOKMKCINIGT-UHFFFAOYSA-N 0 0 197.303 1.435 10 30 ADEERN COCc1ccc2c(c1C#N)OCO2 257949625 573126375 /nfs/dbraw/zinc/12/63/75/573126375.db2.gz AUELNVGXYIIKCZ-UHFFFAOYSA-N 0 0 191.186 1.433 10 30 ADEERN C#CCCNC(=S)N[C@@H](C)C1CC1 308272535 573126403 /nfs/dbraw/zinc/12/64/03/573126403.db2.gz SUGHKYXXTYSSRD-QMMMGPOBSA-N 0 0 196.319 1.272 10 30 ADEERN NC(CC/N=C\c1ccccc1)=NO 308272340 573126426 /nfs/dbraw/zinc/12/64/26/573126426.db2.gz DKWMVXMVNNFNBO-WQLSENKSSA-N 0 0 191.234 1.242 10 30 ADEERN C=C[C@H](C)[C@H](C)C(=O)OC[C@@H](C)O 308272520 573126560 /nfs/dbraw/zinc/12/65/60/573126560.db2.gz STNUCLTXQYDJTG-YIZRAAEISA-N 0 0 186.251 1.369 10 30 ADEERN C=C1CCCC[C@H](O)C1 114827577 573126562 /nfs/dbraw/zinc/12/65/62/573126562.db2.gz FHBCMQDYWQWLAK-QMMMGPOBSA-N 0 0 126.199 1.868 10 30 ADEERN CO[C@@H](C=O)Cc1ccc(F)cc1 257950662 573126621 /nfs/dbraw/zinc/12/66/21/573126621.db2.gz WFERJZGCRQJZMJ-SNVBAGLBSA-N 0 0 182.194 1.582 10 30 ADEERN C[C@]1(c2ccccc2O)C[C@@H]1C=O 257949290 573126658 /nfs/dbraw/zinc/12/66/58/573126658.db2.gz VYSLTJCTKHGTHP-KCJUWKMLSA-N 0 0 176.215 1.869 10 30 ADEERN CC[C@@H](C#N)[C@H](NC)c1cccnc1 259335317 573126711 /nfs/dbraw/zinc/12/67/11/573126711.db2.gz SDMGIHYAQHNMCE-ONGXEEELSA-N 0 0 189.262 1.892 10 30 ADEERN CCn1nc(C)c(CC#N)c1C 82615722 573126774 /nfs/dbraw/zinc/12/67/74/573126774.db2.gz RYFHLRCOZJQJOZ-UHFFFAOYSA-N 0 0 163.224 1.586 10 30 ADEERN C#C/C=C\SC(N)=S 104654888 573126805 /nfs/dbraw/zinc/12/68/05/573126805.db2.gz RLKNDYLAHOCJHI-ARJAWSKDSA-N 0 0 143.236 1.110 10 30 ADEERN CC(=O)Nc1c(O)cccc1CC#N 257949589 573126810 /nfs/dbraw/zinc/12/68/10/573126810.db2.gz ATCHTWDOJBAVJQ-UHFFFAOYSA-N 0 0 190.202 1.417 10 30 ADEERN CC[C@H](/C=C/Cl)S(=O)(=O)OC 238282518 573126817 /nfs/dbraw/zinc/12/68/17/573126817.db2.gz YHEFYDXCPDCDET-BMMSZFGTSA-N 0 0 198.671 1.494 10 30 ADEERN CC(C)OCCNN=CC1(F)CC1 308272918 573126848 /nfs/dbraw/zinc/12/68/48/573126848.db2.gz SYSUCIQBPKRVOY-UHFFFAOYSA-N 0 0 188.246 1.489 10 30 ADEERN Cc1cc(-c2cc(C#N)on2)c[nH]1 259334262 573126851 /nfs/dbraw/zinc/12/68/51/573126851.db2.gz BVVOALYUCHFKMA-UHFFFAOYSA-N 0 0 173.175 1.850 10 30 ADEERN C#CCO/C(C)=C\[C@H](O)CC 238282502 573126877 /nfs/dbraw/zinc/12/68/77/573126877.db2.gz PYJKSHCVGHDZOJ-UFGYOYAJSA-N 0 0 154.209 1.311 10 30 ADEERN Cc1coc(-c2cnc(C#N)o2)n1 259601361 573126913 /nfs/dbraw/zinc/12/69/13/573126913.db2.gz GPQQOVBACVMCTR-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN C[C@H](CC=O)c1cccc(CCO)c1 259337456 573126919 /nfs/dbraw/zinc/12/69/19/573126919.db2.gz GXLNINSWJZXWKZ-SNVBAGLBSA-N 0 0 192.258 1.914 10 30 ADEERN C=C[C@H](C)[C@H](C)C(=O)OC[C@H](C)O 308272517 573126932 /nfs/dbraw/zinc/12/69/32/573126932.db2.gz STNUCLTXQYDJTG-CIUDSAMLSA-N 0 0 186.251 1.369 10 30 ADEERN C#CCN(CC#C)Cc1cscn1 308272408 573126943 /nfs/dbraw/zinc/12/69/43/573126943.db2.gz STPNIIFYSPOYPZ-UHFFFAOYSA-N 0 0 190.271 1.212 10 30 ADEERN C=CCC[C@H](NN)[C@H]1C[C@@H]1C 235591529 573126947 /nfs/dbraw/zinc/12/69/47/573126947.db2.gz SQOSIZYKDQMMCP-CIUDSAMLSA-N 0 0 154.257 1.441 10 30 ADEERN O=C(CS)c1ccc2[nH]cnc2c1 259336260 573127151 /nfs/dbraw/zinc/12/71/51/573127151.db2.gz UYQICGFIHDVWFA-UHFFFAOYSA-N 0 0 192.243 1.675 10 30 ADEERN C=CCN(CC=C)C(=O)CCC=O 308277558 573127236 /nfs/dbraw/zinc/12/72/36/573127236.db2.gz WHVSYHRFKQTOBE-UHFFFAOYSA-N 0 0 181.235 1.166 10 30 ADEERN CNN=Cc1cc(C)ccc1OC 308272418 573127320 /nfs/dbraw/zinc/12/73/20/573127320.db2.gz SUEDPLUZXFOPBU-UHFFFAOYSA-N 0 0 178.235 1.557 10 30 ADEERN C#CCC12C(=O)CCC1CCC2=O 142093155 573127420 /nfs/dbraw/zinc/12/74/20/573127420.db2.gz ZDNCMKYOYHVDBC-UHFFFAOYSA-N 0 0 176.215 1.338 10 30 ADEERN CCOC(=O)c1ncc(C#N)s1 238282350 573127462 /nfs/dbraw/zinc/12/74/62/573127462.db2.gz ZNUHNSCRYJRBKB-UHFFFAOYSA-N 0 0 182.204 1.191 10 30 ADEERN CC[C@H](C#N)n1cccc1 82615197 573127650 /nfs/dbraw/zinc/12/76/50/573127650.db2.gz HKYINKYKZCDOKL-MRVPVSSYSA-N 0 0 134.182 1.963 10 30 ADEERN CCCn1cc(CC#N)cn1 82615721 573127661 /nfs/dbraw/zinc/12/76/61/573127661.db2.gz HDOPIVHVHBCAKF-UHFFFAOYSA-N 0 0 149.197 1.359 10 30 ADEERN Cc1ccc(CC[C@@H](O)C=O)cc1 257950463 573127718 /nfs/dbraw/zinc/12/77/18/573127718.db2.gz WCGLUTJSYKCAGE-LLVKDONJSA-N 0 0 178.231 1.487 10 30 ADEERN C=C(C)CNC(=O)Cc1ccc[nH]1 308272062 573127765 /nfs/dbraw/zinc/12/77/65/573127765.db2.gz SQSYJEIPYDQLLN-UHFFFAOYSA-N 0 0 178.235 1.250 10 30 ADEERN N#C[C@@H]1Cc2cc(N)ccc2O1 259331906 573127776 /nfs/dbraw/zinc/12/77/76/573127776.db2.gz DUKLYBJFQHASGG-QMMMGPOBSA-N 0 0 160.176 1.096 10 30 ADEERN CC[C@]12CCC(=O)C=C1NC(=O)CC2 238282024 573127892 /nfs/dbraw/zinc/12/78/92/573127892.db2.gz WKGXNKWZKDCHLQ-LLVKDONJSA-N 0 0 193.246 1.540 10 30 ADEERN CCSCC#C[C@@H](O)CC 238281441 573127981 /nfs/dbraw/zinc/12/79/81/573127981.db2.gz BBZAIYMOCXZURR-QMMMGPOBSA-N 0 0 158.266 1.514 10 30 ADEERN O=CCC[C@H]1CCCC[C@H]1O 114829271 573127988 /nfs/dbraw/zinc/12/79/88/573127988.db2.gz AOYPIUXQQDQINI-RKDXNWHRSA-N 0 0 156.225 1.517 10 30 ADEERN Cc1coc(-c2cc(C#N)sn2)n1 259331787 573128039 /nfs/dbraw/zinc/12/80/39/573128039.db2.gz DSGNMLWNMCYFPU-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN O=C[C@H](O)CCc1cccc(F)c1 257950636 573128096 /nfs/dbraw/zinc/12/80/96/573128096.db2.gz WETWQZZQGNZYMZ-SNVBAGLBSA-N 0 0 182.194 1.318 10 30 ADEERN C=C(C)CCCCC(N)=O 104654634 573128099 /nfs/dbraw/zinc/12/80/99/573128099.db2.gz HJSIFRBXZHMTME-UHFFFAOYSA-N 0 0 141.214 1.608 10 30 ADEERN COc1cc(F)c(C(=O)C#N)cc1F 259333879 573128216 /nfs/dbraw/zinc/12/82/16/573128216.db2.gz YOJSBBPUNUJTDD-UHFFFAOYSA-N 0 0 197.140 1.680 10 30 ADEERN N#Cc1cc(-c2cn3[nH]ccc3n2)no1 259334045 573128340 /nfs/dbraw/zinc/12/83/40/573128340.db2.gz BTPNJWWTNAJZEF-UHFFFAOYSA-N 0 0 199.173 1.189 10 30 ADEERN C[C@@](F)(C=O)c1cccc(O)c1 258533966 573128587 /nfs/dbraw/zinc/12/85/87/573128587.db2.gz NRTUOLYHDMPJMM-SECBINFHSA-N 0 0 168.167 1.776 10 30 ADEERN N#C[C@@H]1C[C@@H]1C1CCC1 259333950 573128611 /nfs/dbraw/zinc/12/86/11/573128611.db2.gz YPDAWBKGYHSAPQ-JGVFFNPUSA-N 0 0 121.183 1.946 10 30 ADEERN N#Cc1ccnn1C1CCC1 258532756 573128661 /nfs/dbraw/zinc/12/86/61/573128661.db2.gz NPTSJEWLJCDCOQ-UHFFFAOYSA-N 0 0 147.181 1.480 10 30 ADEERN C[C@@]1(c2ccccc2O)C[C@@H]1C=O 257949295 573128694 /nfs/dbraw/zinc/12/86/94/573128694.db2.gz VYSLTJCTKHGTHP-LDYMZIIASA-N 0 0 176.215 1.869 10 30 ADEERN Cc1cc2ncc(CC#N)n2cn1 259601581 573128750 /nfs/dbraw/zinc/12/87/50/573128750.db2.gz GSAFGPWMSLLGRD-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN CC[C@@H](C#N)[C@@H](NC)c1cccnc1 259335309 573128793 /nfs/dbraw/zinc/12/87/93/573128793.db2.gz SDMGIHYAQHNMCE-GXSJLCMTSA-N 0 0 189.262 1.892 10 30 ADEERN N#Cc1cc(-n2cccc2)ccc1N 259601387 573128883 /nfs/dbraw/zinc/12/88/83/573128883.db2.gz FICBJHPGUGFNCG-UHFFFAOYSA-N 0 0 183.214 1.931 10 30 ADEERN SCc1nc(Br)c[nH]1 257950786 573129051 /nfs/dbraw/zinc/12/90/51/573129051.db2.gz WZTICZSYFQFEQO-UHFFFAOYSA-N 0 0 193.069 1.602 10 30 ADEERN O=CCc1coc(-c2ccco2)n1 257949921 573129124 /nfs/dbraw/zinc/12/91/24/573129124.db2.gz FSQWWXNNOGDVGB-UHFFFAOYSA-N 0 0 177.159 1.676 10 30 ADEERN C=C1[C@@H](CC)[C@H]1C=O 238282999 573129181 /nfs/dbraw/zinc/12/91/81/573129181.db2.gz ONGJPHNFTUFBKY-RQJHMYQMSA-N 0 0 110.156 1.398 10 30 ADEERN CCc1[nH]c(=O)cc(C)c1C#N 238281523 573129201 /nfs/dbraw/zinc/12/92/01/573129201.db2.gz OKIKACNRBSFJSS-UHFFFAOYSA-N 0 0 162.192 1.117 10 30 ADEERN C#CCCCNC(=O)N[C@@H](C)CF 308277255 573129345 /nfs/dbraw/zinc/12/93/45/573129345.db2.gz VPDFSLXVNDRGIL-QMMMGPOBSA-N 0 0 186.230 1.057 10 30 ADEERN N#CCc1cc2cncnc2s1 259601352 573129422 /nfs/dbraw/zinc/12/94/22/573129422.db2.gz GPOHCBXIWVRQPY-UHFFFAOYSA-N 0 0 175.216 1.757 10 30 ADEERN Cc1cc(F)cc(NC/C(N)=N/O)c1 85731452 573129431 /nfs/dbraw/zinc/12/94/31/573129431.db2.gz RZGCKAMLCCGGSW-UHFFFAOYSA-N 0 0 197.213 1.292 10 30 ADEERN Cc1cnc(CC=O)s1 114872394 573129436 /nfs/dbraw/zinc/12/94/36/573129436.db2.gz WCFCLLNNZOEKNC-UHFFFAOYSA-N 0 0 141.195 1.193 10 30 ADEERN CCSCCSCC=O 238283183 573129456 /nfs/dbraw/zinc/12/94/56/573129456.db2.gz XZQMYMFKQUPDLX-UHFFFAOYSA-N 0 0 164.295 1.672 10 30 ADEERN CC[C@@]12CCC(=O)C=C1C=CC2=O 238281871 573129461 /nfs/dbraw/zinc/12/94/61/573129461.db2.gz ZOSCGDSKJLVVMP-LLVKDONJSA-N 0 0 176.215 1.811 10 30 ADEERN C[C@@]1(c2ccccc2O)C[C@H]1C=O 257949287 573129498 /nfs/dbraw/zinc/12/94/98/573129498.db2.gz VYSLTJCTKHGTHP-GZMMTYOYSA-N 0 0 176.215 1.869 10 30 ADEERN CC[C@@H](CCC#N)N1CCOCC1 259601575 573129535 /nfs/dbraw/zinc/12/95/35/573129535.db2.gz FIGGGBLBCPBILM-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN CN(CC=O)CCC(F)(F)Cl 714632612 573129566 /nfs/dbraw/zinc/12/95/66/573129566.db2.gz UNMQJIMVHCVGRB-UHFFFAOYSA-N 0 0 185.601 1.339 10 30 ADEERN CC[C@]1(/C=C/CO)C=CC(=O)CC1 238281632 573129584 /nfs/dbraw/zinc/12/95/84/573129584.db2.gz QENWXNZCVMJTMN-GQOHGMTASA-N 0 0 180.247 1.850 10 30 ADEERN CO[C@H](C)C=NNC1CCCCC1 393503479 573129611 /nfs/dbraw/zinc/12/96/11/573129611.db2.gz UNWWNKNHNJJZML-SECBINFHSA-N 0 0 184.283 1.929 10 30 ADEERN C[C@@H](NCCCC#N)c1ncon1 308272254 573129632 /nfs/dbraw/zinc/12/96/32/573129632.db2.gz SOYLUYAWDLMOCQ-SSDOTTSWSA-N 0 0 180.211 1.024 10 30 ADEERN C#CCONC[C@@H](CC)CC(F)F 688734634 573129693 /nfs/dbraw/zinc/12/96/93/573129693.db2.gz NEYVMRWNKORBLY-QMMMGPOBSA-N 0 0 191.221 1.822 10 30 ADEERN Cc1ccn(-c2cc(C#N)nc(C)n2)n1 308272152 573129694 /nfs/dbraw/zinc/12/96/94/573129694.db2.gz PEALKRIVWXAYEO-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN C#CCN(C)C(=O)[C@H](C)CC(C)C 308277111 573129716 /nfs/dbraw/zinc/12/97/16/573129716.db2.gz VNBVQTBFVHXBHN-SNVBAGLBSA-N 0 0 181.279 1.760 10 30 ADEERN CN(CC=NO)Cc1cccc(O)c1 714632604 573129751 /nfs/dbraw/zinc/12/97/51/573129751.db2.gz UEJSSCQWPJEQGW-UHFFFAOYSA-N 0 0 194.234 1.284 10 30 ADEERN O=C[C@@H](O)CCc1cccc(F)c1 257950634 573129794 /nfs/dbraw/zinc/12/97/94/573129794.db2.gz WETWQZZQGNZYMZ-JTQLQIEISA-N 0 0 182.194 1.318 10 30 ADEERN CCCn1nc(C)c(CC#N)c1C 82615723 573129881 /nfs/dbraw/zinc/12/98/81/573129881.db2.gz ARLHUELSQSGGPA-UHFFFAOYSA-N 0 0 177.251 1.976 10 30 ADEERN C[C@@H](O)c1cc(C#N)c(F)cc1F 257949618 573129913 /nfs/dbraw/zinc/12/99/13/573129913.db2.gz ATVUYYGGJGHJMH-RXMQYKEDSA-N 0 0 183.157 1.890 10 30 ADEERN C#CC[C@@H](CC)[NH2+]Cc1ccnn1C 128854281 573129931 /nfs/dbraw/zinc/12/99/31/573129931.db2.gz HQJDGZMMOOEASN-SNVBAGLBSA-N 0 0 191.278 1.312 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)OC[C@@H](C)O 308272518 573130024 /nfs/dbraw/zinc/13/00/24/573130024.db2.gz STNUCLTXQYDJTG-DJLDLDEBSA-N 0 0 186.251 1.369 10 30 ADEERN CC[C@@H]1C(O)=CC(=O)[C@@H]1C 238281470 573130070 /nfs/dbraw/zinc/13/00/70/573130070.db2.gz KNKLVZBXSBEISH-RITPCOANSA-N 0 0 140.182 1.673 10 30 ADEERN CC[C@@H](C#N)n1cccc1 82615196 573130086 /nfs/dbraw/zinc/13/00/86/573130086.db2.gz HKYINKYKZCDOKL-QMMMGPOBSA-N 0 0 134.182 1.963 10 30 ADEERN CO[C@@H](C)C=NNC1CCCCC1 393503481 573130161 /nfs/dbraw/zinc/13/01/61/573130161.db2.gz UNWWNKNHNJJZML-VIFPVBQESA-N 0 0 184.283 1.929 10 30 ADEERN C[C@H](O)c1cc(C#N)c(F)cc1F 257949620 573130237 /nfs/dbraw/zinc/13/02/37/573130237.db2.gz ATVUYYGGJGHJMH-YFKPBYRVSA-N 0 0 183.157 1.890 10 30 ADEERN C#CC[C@@H](C)NC(=O)N[C@@H](C)CF 308272889 573131243 /nfs/dbraw/zinc/13/12/43/573131243.db2.gz SWYQATYWSJXTRS-SFYZADRCSA-N 0 0 186.230 1.055 10 30 ADEERN N#Cc1oc2ncccc2c1N 259338768 573130293 /nfs/dbraw/zinc/13/02/93/573130293.db2.gz LRKVPNFBIKNHFS-UHFFFAOYSA-N 0 0 159.148 1.282 10 30 ADEERN CCC[C@H]1C[C@@H](C=O)OC(C)(C)O1 238281373 573130319 /nfs/dbraw/zinc/13/03/19/573130319.db2.gz POTVDTVOWFYMEY-IUCAKERBSA-N 0 0 186.251 1.896 10 30 ADEERN C[C@](F)(C=O)c1cccc(O)c1 258533967 573130330 /nfs/dbraw/zinc/13/03/30/573130330.db2.gz NRTUOLYHDMPJMM-VIFPVBQESA-N 0 0 168.167 1.776 10 30 ADEERN COCc1ccccc1CCC=O 257950481 573130357 /nfs/dbraw/zinc/13/03/57/573130357.db2.gz FSHGZPDJXLHGGC-UHFFFAOYSA-N 0 0 178.231 1.965 10 30 ADEERN Cc1ncccc1NC1=NCCS1 85728338 573130399 /nfs/dbraw/zinc/13/03/99/573130399.db2.gz IMBOJNROLZBIRB-UHFFFAOYSA-N 0 0 193.275 1.714 10 30 ADEERN CN1C(=O)N(CC#N)C[C@H]1C1CCC1 259338678 573130402 /nfs/dbraw/zinc/13/04/02/573130402.db2.gz HSTYASJDJNMCKM-VIFPVBQESA-N 0 0 193.250 1.046 10 30 ADEERN C#CC[C@H](C)NC(=O)N[C@H](C)CF 308272888 573130442 /nfs/dbraw/zinc/13/04/42/573130442.db2.gz SWYQATYWSJXTRS-JGVFFNPUSA-N 0 0 186.230 1.055 10 30 ADEERN N#Cc1ccc2ccc(N)nc2c1 221193345 573130461 /nfs/dbraw/zinc/13/04/61/573130461.db2.gz GXTHWSMANUTMMB-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN N#Cc1nccn1C1CSC1 221197549 573131365 /nfs/dbraw/zinc/13/13/65/573131365.db2.gz MTGDCYDJYPZLOH-UHFFFAOYSA-N 0 0 165.221 1.043 10 30 ADEERN CC[C@@H]1C[C@H](CO)CC(C=O)=C1O 238282829 573130569 /nfs/dbraw/zinc/13/05/69/573130569.db2.gz MWCVSPXUZCLODD-GCICIJSESA-N 0 0 184.235 1.426 10 30 ADEERN C#CCCNC(=S)N[C@H](C)C1CC1 308272534 573130681 /nfs/dbraw/zinc/13/06/81/573130681.db2.gz SUGHKYXXTYSSRD-MRVPVSSYSA-N 0 0 196.319 1.272 10 30 ADEERN COc1ccccc1[C@H](C=O)N(C)C 259340194 573130704 /nfs/dbraw/zinc/13/07/04/573130704.db2.gz FDFUPQGQDKGLDH-JTQLQIEISA-N 0 0 193.246 1.497 10 30 ADEERN CC[C@H](C=O)C[C@H]1CO1 238281565 573130737 /nfs/dbraw/zinc/13/07/37/573130737.db2.gz XFNXHVJHAOXXBH-BQBZGAKWSA-N 0 0 128.171 1.000 10 30 ADEERN Cc1cc(F)cc(N/C(N)=N/O)c1 85732424 573130826 /nfs/dbraw/zinc/13/08/26/573130826.db2.gz QTQPTKQPEPDASP-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN C#CCOC(=O)N[C@H]1CC=CCC1 141941436 573131008 /nfs/dbraw/zinc/13/10/08/573131008.db2.gz ACILSSMAEQORJR-VIFPVBQESA-N 0 0 179.219 1.455 10 30 ADEERN COCCCS[C@H](C)C#N 82629611 573131048 /nfs/dbraw/zinc/13/10/48/573131048.db2.gz DDJCNPOHDASXNY-SSDOTTSWSA-N 0 0 159.254 1.668 10 30 ADEERN Cc1ncccc1NC(=O)CS 85728900 573131059 /nfs/dbraw/zinc/13/10/59/573131059.db2.gz ZQSOSOGNLMJURR-UHFFFAOYSA-N 0 0 182.248 1.258 10 30 ADEERN CCc1nc(C#N)c2n1CCCN2 258534146 573131081 /nfs/dbraw/zinc/13/10/81/573131081.db2.gz DCDAVQJYKKLYKZ-UHFFFAOYSA-N 0 0 176.223 1.133 10 30 ADEERN C#CC(=O)N(C1CC1)[C@@H](C)C1CC1 308273368 573131224 /nfs/dbraw/zinc/13/12/24/573131224.db2.gz TYUMSQXPNFLYHD-QMMMGPOBSA-N 0 0 177.247 1.409 10 30 ADEERN CC1(C2(C#N)CCC2)COC1 258533515 573131361 /nfs/dbraw/zinc/13/13/61/573131361.db2.gz ISWJRXCFKSNCDO-UHFFFAOYSA-N 0 0 151.209 1.717 10 30 ADEERN C#CC(=O)N(C1CC1)[C@H](C)C1CC1 308273367 573131363 /nfs/dbraw/zinc/13/13/63/573131363.db2.gz TYUMSQXPNFLYHD-MRVPVSSYSA-N 0 0 177.247 1.409 10 30 ADEERN O=C1C=C(N2C[C@@H]3[C@H](C2)C3(F)F)CC1 715463148 573131563 /nfs/dbraw/zinc/13/15/63/573131563.db2.gz WPFZNHQFSPEYGX-DTORHVGOSA-N 0 0 199.200 1.430 10 30 ADEERN CC[C@H]1C(=O)C=C(C)O[C@]1(C)O 238283710 573132366 /nfs/dbraw/zinc/13/23/66/573132366.db2.gz FNOOYJAWHOANNP-CBAPKCEASA-N 0 0 170.208 1.224 10 30 ADEERN CC(C)CCOC(=O)N(C)CC#N 258532574 573131617 /nfs/dbraw/zinc/13/16/17/573131617.db2.gz HLIWDJBQGIUAHJ-UHFFFAOYSA-N 0 0 184.239 1.624 10 30 ADEERN CC[C@@H](C)n1cc(C#N)c(N)n1 123694373 573131643 /nfs/dbraw/zinc/13/16/43/573131643.db2.gz IIGTWAPNLHXZDM-ZCFIWIBFSA-N 0 0 164.212 1.308 10 30 ADEERN C[C@@H]1COC(c2ccc(C#N)cc2)=N1 257951747 573131770 /nfs/dbraw/zinc/13/17/70/573131770.db2.gz BACCBFRWRMFSIF-MRVPVSSYSA-N 0 0 186.214 1.724 10 30 ADEERN C=CCCC[C@H](NN)[C@@H]1CO[C@@H](C)C1 235623608 573131866 /nfs/dbraw/zinc/13/18/66/573131866.db2.gz JRQPXTNACVFMTH-DCAQKATOSA-N 0 0 198.310 1.600 10 30 ADEERN CC(C)C1(CCS)COC1 258533452 573131898 /nfs/dbraw/zinc/13/18/98/573131898.db2.gz IRQKNLJCHVCHQM-UHFFFAOYSA-N 0 0 160.282 1.979 10 30 ADEERN CC(C)(S)CC(=O)NCCS 114866875 573131910 /nfs/dbraw/zinc/13/19/10/573131910.db2.gz DOTNGHKPPDWUHN-UHFFFAOYSA-N 0 0 193.337 1.131 10 30 ADEERN COCC[N@@H+]1C[C@@H](C#N)CCC1(C)C 259338902 573131933 /nfs/dbraw/zinc/13/19/33/573131933.db2.gz JFVQRVPFAAHYAX-SNVBAGLBSA-N 0 0 196.294 1.647 10 30 ADEERN C=CCC[C@H](NN)[C@@H]1CO[C@@H](C)C1 235623565 573131992 /nfs/dbraw/zinc/13/19/92/573131992.db2.gz FAXFPINKSCAGKI-GUBZILKMSA-N 0 0 184.283 1.210 10 30 ADEERN N#CCOc1cccc(CNO)c1 131968871 573132035 /nfs/dbraw/zinc/13/20/35/573132035.db2.gz USYPBBLPRNWCRE-UHFFFAOYSA-N 0 0 178.191 1.068 10 30 ADEERN C[C@@H](C#Cc1cccc(N)c1)CO 141936831 573132044 /nfs/dbraw/zinc/13/20/44/573132044.db2.gz PWALVTGGMQEVFM-VIFPVBQESA-N 0 0 175.231 1.249 10 30 ADEERN CCC[C@H](S)C(=O)NCS 114866603 573132066 /nfs/dbraw/zinc/13/20/66/573132066.db2.gz DEVHLHNHCDLKBU-YFKPBYRVSA-N 0 0 179.310 1.088 10 30 ADEERN NC(=O)N=C1CCCCC1 104658355 573132214 /nfs/dbraw/zinc/13/22/14/573132214.db2.gz IVSBNEGGVUGWDZ-UHFFFAOYSA-N 0 0 140.186 1.470 10 30 ADEERN C#CC[NH2+][C@@H](C(=O)[O-])C1(CC)CCC1 686134244 573132137 /nfs/dbraw/zinc/13/21/37/573132137.db2.gz WHYYQTJKQXUBCW-VIFPVBQESA-N 0 0 195.262 1.243 10 30 ADEERN C/C=C\C(=O)[C@@H]1OC1(C)C 225241766 573132151 /nfs/dbraw/zinc/13/21/51/573132151.db2.gz JCKGKQLTPZCMHV-MJSGSUOKSA-N 0 0 140.182 1.309 10 30 ADEERN COCC(CC(C)C)=NNC1CC1 308277694 573132283 /nfs/dbraw/zinc/13/22/83/573132283.db2.gz WKRLZODWRKFUGV-UHFFFAOYSA-N 0 0 184.283 1.787 10 30 ADEERN N#Cc1cccc2[nH]c(C=O)nc12 259871420 573132286 /nfs/dbraw/zinc/13/22/86/573132286.db2.gz VWKAQRVNAJVEID-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 ADEERN C=CCC[C@H](C)NCC(=O)OCC 131967402 573132294 /nfs/dbraw/zinc/13/22/94/573132294.db2.gz DYGWLWUOQHMFNN-VIFPVBQESA-N 0 0 185.267 1.494 10 30 ADEERN Cc1cccc([C@@H](O)CC#N)n1 141937864 573132296 /nfs/dbraw/zinc/13/22/96/573132296.db2.gz ZLUHLLFJCXUBKJ-VIFPVBQESA-N 0 0 162.192 1.337 10 30 ADEERN CC1=C(O)[C@@H](C)[C@H](C)C1=O 141959730 573132367 /nfs/dbraw/zinc/13/23/67/573132367.db2.gz JAENBJSQSWLYER-WHFBIAKZSA-N 0 0 140.182 1.673 10 30 ADEERN N#C[C@@H](C=O)Sc1ccccc1 141958996 573132380 /nfs/dbraw/zinc/13/23/80/573132380.db2.gz BTZHSVBRVXYUDW-VIFPVBQESA-N 0 0 177.228 1.870 10 30 ADEERN CCC[C@@H](S)C(=O)NCS 114866601 573132388 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131987106 573134819 /nfs/dbraw/zinc/13/48/19/573134819.db2.gz HKGKQBMQXIEOJM-JGVFFNPUSA-N 0 0 195.270 1.205 10 30 ADEERN N#Cc1cc2cccc3ccn(c1=O)c32 238621335 573135253 /nfs/dbraw/zinc/13/52/53/573135253.db2.gz VNFHHFSAEDOUOR-UHFFFAOYSA-N 0 0 194.193 1.762 10 30 ADEERN C#CCONC[C@@H]1CC[C@@H](C2CC2)O1 715499174 573135316 /nfs/dbraw/zinc/13/53/16/573135316.db2.gz WZRDTXMKORWHEB-QWRGUYRKSA-N 0 0 195.262 1.098 10 30 ADEERN CC(C)[C@@]1(c2cncnc2)CO1 114872224 573135298 /nfs/dbraw/zinc/13/52/98/573135298.db2.gz JWIBKFNZXDTNPI-SECBINFHSA-N 0 0 164.208 1.358 10 30 ADEERN C=C[C@H]([NH3+])c1ccc(F)nc1F 104661803 573135364 /nfs/dbraw/zinc/13/53/64/573135364.db2.gz MZGLUKLLXXZDSZ-LURJTMIESA-N 0 0 170.162 1.546 10 30 ADEERN N#Cc1csc2c(N)cc(N)cc12 306546128 573135493 /nfs/dbraw/zinc/13/54/93/573135493.db2.gz AERUXSWWHKZDSZ-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN Cc1cc(-n2ccc(C)n2)cc(C#N)n1 308278448 573135508 /nfs/dbraw/zinc/13/55/08/573135508.db2.gz NXJQWNBMGFHRLJ-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN Cc1ccc2c(c1CC#N)OCCO2 257951741 573135517 /nfs/dbraw/zinc/13/55/17/573135517.db2.gz AZVHQOVICYLIGM-UHFFFAOYSA-N 0 0 189.214 1.832 10 30 ADEERN N#CC(=O)c1ccc2c(c1)CCC2 259339427 573135350 /nfs/dbraw/zinc/13/53/50/573135350.db2.gz YZRYNXVGCZTISJ-UHFFFAOYSA-N 0 0 171.199 1.882 10 30 ADEERN C#CCc1cc(C)c(CO)o1 141937124 573135584 /nfs/dbraw/zinc/13/55/84/573135584.db2.gz FHQPGHHFOGFLHJ-UHFFFAOYSA-N 0 0 150.177 1.256 10 30 ADEERN C#C[C@H](C)OC(=O)C(C)(C)C1CC1 308279608 573135602 /nfs/dbraw/zinc/13/56/02/573135602.db2.gz WLNDDUFPNMJKFG-QMMMGPOBSA-N 0 0 180.247 1.988 10 30 ADEERN C=CCC[C@H](C)Sc1nncn1N 308278992 573135639 /nfs/dbraw/zinc/13/56/39/573135639.db2.gz WEWGLSZVXBVHBX-ZETCQYMHSA-N 0 0 198.295 1.439 10 30 ADEERN CCc1nc(C#N)cc(-n2cccn2)n1 308278441 573135752 /nfs/dbraw/zinc/13/57/52/573135752.db2.gz NUIZOVMUGUOJNF-UHFFFAOYSA-N 0 0 199.217 1.096 10 30 ADEERN C=C1C[C@H]2C=CC(=O)[C@H]12 141930643 573135759 /nfs/dbraw/zinc/13/57/59/573135759.db2.gz FWVFXCYFXTXNFM-HTRCEHHLSA-N 0 0 120.151 1.318 10 30 ADEERN C[C@H](C#N)[C@@H](O)CC(F)(F)F 642850835 573135766 /nfs/dbraw/zinc/13/57/66/573135766.db2.gz HUGAERGEFGQJSF-UHNVWZDZSA-N 0 0 167.130 1.459 10 30 ADEERN C=C[C@H]1OC(CCCCC)=N[C@@H]1CO 212489946 573135821 /nfs/dbraw/zinc/13/58/21/573135821.db2.gz SNSSHVAHZRRZIQ-NXEZZACHSA-N 0 0 197.278 1.911 10 30 ADEERN CCOC(=O)C#C[C@H](O)C1=CCCC1 238283420 573135868 /nfs/dbraw/zinc/13/58/68/573135868.db2.gz RDDGCSZYRDGPPX-JTQLQIEISA-N 0 0 194.230 1.024 10 30 ADEERN C#CCN[C@@](C)(COC)C(F)(F)F 308279925 573135873 /nfs/dbraw/zinc/13/58/73/573135873.db2.gz XFSOOXITCSZZIH-ZETCQYMHSA-N 0 0 195.184 1.177 10 30 ADEERN N#Cc1ccc([C@@H]2N=CCN2)cc1 306543034 573135888 /nfs/dbraw/zinc/13/58/88/573135888.db2.gz VQFWISQAUDFKMY-SNVBAGLBSA-N 0 0 171.203 1.231 10 30 ADEERN C#CCC[C@H](O)C1(OC)CCCC1 128784983 573135915 /nfs/dbraw/zinc/13/59/15/573135915.db2.gz AVQQSYMWCQJKJN-JTQLQIEISA-N 0 0 182.263 1.720 10 30 ADEERN C#CC[NH2+][C@H](C(=O)[O-])C1(CC)CCC1 686134241 573135925 /nfs/dbraw/zinc/13/59/25/573135925.db2.gz WHYYQTJKQXUBCW-SECBINFHSA-N 0 0 195.262 1.243 10 30 ADEERN C=C([C@@H](O)C1CSC1)C(F)(F)F 642852675 573135957 /nfs/dbraw/zinc/13/59/57/573135957.db2.gz UAFUVLIWFYALIP-ZCFIWIBFSA-N 0 0 198.209 1.829 10 30 ADEERN CCc1coc(=O)c(CC)c1O 238299230 573136111 /nfs/dbraw/zinc/13/61/11/573136111.db2.gz ILMAAMITFARPMS-ZETCQYMHSA-N 0 0 168.192 1.432 10 30 ADEERN CC[C@@H](C)n1cc(C#N)cn1 104659844 573136170 /nfs/dbraw/zinc/13/61/70/573136170.db2.gz LQQKGOOQIIKSLT-SSDOTTSWSA-N 0 0 149.197 1.726 10 30 ADEERN N#Cc1cnccc1Nn1cccc1 306852280 573136217 /nfs/dbraw/zinc/13/62/17/573136217.db2.gz RRPCPBMXZWWHCW-UHFFFAOYSA-N 0 0 184.202 1.630 10 30 ADEERN CCn1ccc(C=NNC2CC2)c1 308280195 573136269 /nfs/dbraw/zinc/13/62/69/573136269.db2.gz XMOCNLJXAYHSMM-UHFFFAOYSA-N 0 0 177.251 1.594 10 30 ADEERN C=C(COCCC)C(=O)[C@@H]1C[C@H]1OC 689921677 573136310 /nfs/dbraw/zinc/13/63/10/573136310.db2.gz PGUYZPPRJMBCSC-NXEZZACHSA-N 0 0 198.262 1.573 10 30 ADEERN C#CCN(C)C(=O)N[C@@H](C)C1CC1 308279670 573136369 /nfs/dbraw/zinc/13/63/69/573136369.db2.gz WOGDWLLHTBGOJF-QMMMGPOBSA-N 0 0 180.251 1.060 10 30 ADEERN C/C=C\COc1cc(C#N)nc(C)n1 308280070 573136401 /nfs/dbraw/zinc/13/64/01/573136401.db2.gz QWZAHMAVZQWIOI-ARJAWSKDSA-N 0 0 189.218 1.612 10 30 ADEERN N#CCc1ccc2ccc(N)cn12 259601398 573136927 /nfs/dbraw/zinc/13/69/27/573136927.db2.gz GQEVZNSDMBEDOY-UHFFFAOYSA-N 0 0 171.203 1.588 10 30 ADEERN CCc1ncc(CC#N)cc1F 238283421 573136454 /nfs/dbraw/zinc/13/64/54/573136454.db2.gz KWXOINIIONIZCM-UHFFFAOYSA-N 0 0 164.183 1.849 10 30 ADEERN C=CC[NH2+][C@]1(C(=O)[O-])CC[C@@H]2C[C@@H]21 308231299 573136497 /nfs/dbraw/zinc/13/64/97/573136497.db2.gz SYDKYLHTHJRMHG-KHQFGBGNSA-N 0 0 181.235 1.015 10 30 ADEERN COc1cc(O)ccc1[C@H](C)C=O 257953528 573136537 /nfs/dbraw/zinc/13/65/37/573136537.db2.gz WNDBTGJMJGMZJC-SSDOTTSWSA-N 0 0 180.203 1.703 10 30 ADEERN C[C@@H]1OCCC1=NNC[C@H]1C[C@H]1C 308277688 573136539 /nfs/dbraw/zinc/13/65/39/573136539.db2.gz VTPJLRNJNITXFI-HRDYMLBCSA-N 0 0 182.267 1.397 10 30 ADEERN CC(=O)[C@H]1CCCN([C@H](C)C#N)C1 82644548 573136595 /nfs/dbraw/zinc/13/65/95/573136595.db2.gz OOAMYCPWKQBQEG-SCZZXKLOSA-N 0 0 180.251 1.199 10 30 ADEERN COCCOc1cc(C)nc(C#N)c1 308278741 573136616 /nfs/dbraw/zinc/13/66/16/573136616.db2.gz LNZMCKYFNRBDOA-UHFFFAOYSA-N 0 0 192.218 1.287 10 30 ADEERN Cc1c[nH]c(-c2c(C)noc2C#N)n1 259337966 573136685 /nfs/dbraw/zinc/13/66/85/573136685.db2.gz BZMIBAKYTFVYIP-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN O=CCc1noc(C2CCC2)n1 257956781 573136700 /nfs/dbraw/zinc/13/67/00/573136700.db2.gz IXIKZLIIBDSXMM-UHFFFAOYSA-N 0 0 166.180 1.079 10 30 ADEERN C[C@H](C=Nn1cncn1)CCC#N 308280217 573136764 /nfs/dbraw/zinc/13/67/64/573136764.db2.gz WQGJYZMKQAIRQP-QMMMGPOBSA-N 0 0 177.211 1.052 10 30 ADEERN N#Cc1cc2cnsc2o1 259341274 573136791 /nfs/dbraw/zinc/13/67/91/573136791.db2.gz LVIHMDICNGKWTD-UHFFFAOYSA-N 0 0 150.162 1.761 10 30 ADEERN C#CCONC[C@H]1CC[C@H](C2CC2)O1 715499164 573136848 /nfs/dbraw/zinc/13/68/48/573136848.db2.gz WZRDTXMKORWHEB-GHMZBOCLSA-N 0 0 195.262 1.098 10 30 ADEERN C[C@H](O)c1cc(F)ccc1C#N 306545183 573136853 /nfs/dbraw/zinc/13/68/53/573136853.db2.gz DJGGLEUBMVNLKO-LURJTMIESA-N 0 0 165.167 1.751 10 30 ADEERN Cc1[nH]c(-c2ncco2)nc1C#N 259341052 573136870 /nfs/dbraw/zinc/13/68/70/573136870.db2.gz CCXKPKDQURYRFR-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN C#CCN[C@](C)(COC)C(F)(F)F 308279920 573136945 /nfs/dbraw/zinc/13/69/45/573136945.db2.gz XFSOOXITCSZZIH-SSDOTTSWSA-N 0 0 195.184 1.177 10 30 ADEERN C=CC(=O)[C@](C)(CC)[NH+](C)C 85743274 573136999 /nfs/dbraw/zinc/13/69/99/573136999.db2.gz UQTMBPMKDTXHAC-VIFPVBQESA-N 0 0 155.241 1.472 10 30 ADEERN C=CCC[C@H](C)[NH2+][C@@H](C)c1nnn[n-]1 131986719 573137028 /nfs/dbraw/zinc/13/70/28/573137028.db2.gz HKGKQBMQXIEOJM-YUMQZZPRSA-N 0 0 195.270 1.205 10 30 ADEERN CSc1cccc(C#N)c1NN 306547276 573137056 /nfs/dbraw/zinc/13/70/56/573137056.db2.gz CAYVFFHXBMQXKZ-UHFFFAOYSA-N 0 0 179.248 1.566 10 30 ADEERN N#Cc1ccc([C@H]2N=CCN2)cc1 306543032 573137100 /nfs/dbraw/zinc/13/71/00/573137100.db2.gz VQFWISQAUDFKMY-JTQLQIEISA-N 0 0 171.203 1.231 10 30 ADEERN CCOC[C@@H](C)CC=O 238284321 573137101 /nfs/dbraw/zinc/13/71/01/573137101.db2.gz JXVLKRDIDJOZFA-ZETCQYMHSA-N 0 0 130.187 1.248 10 30 ADEERN Cc1ccc(N(C)C(=N)NC#N)cc1 238283838 573137142 /nfs/dbraw/zinc/13/71/42/573137142.db2.gz UMVMYPCUWTYEHA-UHFFFAOYSA-N 0 0 188.234 1.227 10 30 ADEERN CCn1c(C#N)cnc1-c1cccnc1 259341145 573137174 /nfs/dbraw/zinc/13/71/74/573137174.db2.gz LUPVWIUKAXANNI-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN N#Cc1ccc(F)c2c1OCCCO2 257955933 573137513 /nfs/dbraw/zinc/13/75/13/573137513.db2.gz BJAOBDXGPVQVMM-UHFFFAOYSA-N 0 0 193.177 1.859 10 30 ADEERN CC(=O)O[C@H](C(C)C)[C@H](C)C=O 215529863 573137516 /nfs/dbraw/zinc/13/75/16/573137516.db2.gz KHGXSASCMPPUHX-VXNVDRBHSA-N 0 0 172.224 1.409 10 30 ADEERN Cn1cnc2cccc(CCC=O)c21 257955887 573137482 /nfs/dbraw/zinc/13/74/82/573137482.db2.gz BIANOJJXCGVLLQ-UHFFFAOYSA-N 0 0 188.230 1.705 10 30 ADEERN CC(=O)C1CCN([C@@H](C)C#N)CC1 82644769 573138588 /nfs/dbraw/zinc/13/85/88/573138588.db2.gz FRDGTDVTPKCASG-QMMMGPOBSA-N 0 0 180.251 1.199 10 30 ADEERN CC(C)[C@](C)(O)Cn1cc(C#N)cn1 306550610 573137997 /nfs/dbraw/zinc/13/79/97/573137997.db2.gz HVWJGXJOKVAKRS-SNVBAGLBSA-N 0 0 193.250 1.162 10 30 ADEERN CC(=O)O[C@@H](C(C)C)[C@H](C)C=O 215529819 573137999 /nfs/dbraw/zinc/13/79/99/573137999.db2.gz KHGXSASCMPPUHX-APPZFPTMSA-N 0 0 172.224 1.409 10 30 ADEERN CC(=O)Cc1cccc(CO)c1C#N 306546146 573138080 /nfs/dbraw/zinc/13/80/80/573138080.db2.gz BHIGJBSOTMKOIH-UHFFFAOYSA-N 0 0 189.214 1.182 10 30 ADEERN CC(C)[C@@](C)(O)Cn1cc(C#N)cn1 306550606 573138223 /nfs/dbraw/zinc/13/82/23/573138223.db2.gz HVWJGXJOKVAKRS-JTQLQIEISA-N 0 0 193.250 1.162 10 30 ADEERN C=C[C@H]([NH3+])c1ccc(C)nc1 104661585 573138339 /nfs/dbraw/zinc/13/83/39/573138339.db2.gz UFZLSEZDZQMCDI-VIFPVBQESA-N 0 0 148.209 1.576 10 30 ADEERN CC[C@](C)(O)C#C[C@@H](O)c1ccco1 238289530 573138380 /nfs/dbraw/zinc/13/83/80/573138380.db2.gz PCLNWHZAWJGLIR-KOLCDFICSA-N 0 0 194.230 1.477 10 30 ADEERN Cc1nocc1-c1ncc(C#N)n1C 259341464 573138432 /nfs/dbraw/zinc/13/84/32/573138432.db2.gz LWMVVVLSLXWQQQ-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN Cc1nc(C#N)oc1N1CCCCC1 259341234 573138462 /nfs/dbraw/zinc/13/84/62/573138462.db2.gz LVDQGKKSEHJYBU-UHFFFAOYSA-N 0 0 191.234 1.845 10 30 ADEERN C=CCC[C@@H](C)[NH2+][C@@H](C)c1nnn[n-]1 131986931 573138473 /nfs/dbraw/zinc/13/84/73/573138473.db2.gz HKGKQBMQXIEOJM-SFYZADRCSA-N 0 0 195.270 1.205 10 30 ADEERN COC(=O)CSCCCS 114938066 573138517 /nfs/dbraw/zinc/13/85/17/573138517.db2.gz WCSVJBCKWSHLCX-UHFFFAOYSA-N 0 0 180.294 1.213 10 30 ADEERN Cn1cc(CC2CC2)nc1CC#N 259337990 573138541 /nfs/dbraw/zinc/13/85/41/573138541.db2.gz CABRTWBWRGWBOH-UHFFFAOYSA-N 0 0 175.235 1.439 10 30 ADEERN CCc1nn(CCC#N)c(N)c1C 238289349 573138602 /nfs/dbraw/zinc/13/86/02/573138602.db2.gz JOFFKCHKKTZPAR-UHFFFAOYSA-N 0 0 178.239 1.250 10 30 ADEERN CC[C@](C)(O)C#C[C@H](O)c1ccco1 238289606 573138612 /nfs/dbraw/zinc/13/86/12/573138612.db2.gz PCLNWHZAWJGLIR-ONGXEEELSA-N 0 0 194.230 1.477 10 30 ADEERN C#CCCn1nc(C)c(N)c1C 82643958 573138641 /nfs/dbraw/zinc/13/86/41/573138641.db2.gz ZFGBIHIQEXTNDN-UHFFFAOYSA-N 0 0 163.224 1.105 10 30 ADEERN C#CCONC[C@@H]1CC[C@H](C2CC2)O1 715499176 573138648 /nfs/dbraw/zinc/13/86/48/573138648.db2.gz WZRDTXMKORWHEB-WDEREUQCSA-N 0 0 195.262 1.098 10 30 ADEERN C=C[C@@](O)(C(C)C)C1CC1 642851157 573138685 /nfs/dbraw/zinc/13/86/85/573138685.db2.gz YNKYJNUYBKJDLZ-SECBINFHSA-N 0 0 140.226 1.970 10 30 ADEERN C=C[C@@H]1NC(=O)CC[C@@H]1CC 238289410 573138795 /nfs/dbraw/zinc/13/87/95/573138795.db2.gz NTRCPTRGLGEVEN-YUMQZZPRSA-N 0 0 153.225 1.477 10 30 ADEERN COc1c(C)cc(CC#N)c(F)c1O 257955913 573138830 /nfs/dbraw/zinc/13/88/30/573138830.db2.gz BISWDAZATQCZJS-UHFFFAOYSA-N 0 0 195.193 1.914 10 30 ADEERN O=C[C@]1(F)CCCSCC1 258536045 573138857 /nfs/dbraw/zinc/13/88/57/573138857.db2.gz NYYFCDPGXMKAIL-ZETCQYMHSA-N 0 0 162.229 1.811 10 30 ADEERN CC[C@](C)(O)C#C/C(C)=C/CO 238289328 573138874 /nfs/dbraw/zinc/13/88/74/573138874.db2.gz BDRNJTFPRWYYBK-ZKXNXJMVSA-N 0 0 168.236 1.089 10 30 ADEERN C[C@H](O)c1ccc(C#N)cc1F 306550097 573138904 /nfs/dbraw/zinc/13/89/04/573138904.db2.gz HFIGSRXRHLMWOW-LURJTMIESA-N 0 0 165.167 1.751 10 30 ADEERN C=C[C@H]1NC(=O)CC[C@@H]1CC 238289365 573138920 /nfs/dbraw/zinc/13/89/20/573138920.db2.gz NTRCPTRGLGEVEN-JGVFFNPUSA-N 0 0 153.225 1.477 10 30 ADEERN CC[C@](C)(C#C[C@H](C)O)OC(C)=O 238299676 573138933 /nfs/dbraw/zinc/13/89/33/573138933.db2.gz STWYXEXULZBPJR-WCBMZHEXSA-N 0 0 184.235 1.102 10 30 ADEERN CC[C@@H](C#N)N1CCC[C@H](C(C)=O)C1 82644719 573138934 /nfs/dbraw/zinc/13/89/34/573138934.db2.gz GXLXOJKFWGJBPI-QWRGUYRKSA-N 0 0 194.278 1.590 10 30 ADEERN CN[C@@H](S)c1ccccc1OC 259341203 573138949 /nfs/dbraw/zinc/13/89/49/573138949.db2.gz KIURXKBHDKUYQN-VIFPVBQESA-N 0 0 183.276 1.843 10 30 ADEERN Cc1c(-c2nccn2C)noc1C#N 259337895 573138972 /nfs/dbraw/zinc/13/89/72/573138972.db2.gz BYHQSYBKRQGEDL-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN C#CCCC(=O)N(C)CC1CCC1 308281206 573139043 /nfs/dbraw/zinc/13/90/43/573139043.db2.gz XUZNJLPZSUMPJR-UHFFFAOYSA-N 0 0 179.263 1.658 10 30 ADEERN SC1(C2CCC2)COC1 259341572 573139059 /nfs/dbraw/zinc/13/90/59/573139059.db2.gz SWCHKZMQKKMRBJ-UHFFFAOYSA-N 0 0 144.239 1.485 10 30 ADEERN CCC(CC)[C@@H](C)NC(=O)CC#N 82633115 573139082 /nfs/dbraw/zinc/13/90/82/573139082.db2.gz DPIQRHZPUYCOGL-MRVPVSSYSA-N 0 0 182.267 1.841 10 30 ADEERN C=C[C@H]([NH3+])c1csc(CC#N)c1 104662550 573139139 /nfs/dbraw/zinc/13/91/39/573139139.db2.gz BTSOVSIIXFPKKX-VIFPVBQESA-N 0 0 178.260 2.000 10 30 ADEERN Cc1c(C#N)ccc2c1OC[C@H]2[NH3+] 104662171 573139163 /nfs/dbraw/zinc/13/91/63/573139163.db2.gz BAVUUEDLKPIRFA-SECBINFHSA-N 0 0 174.203 1.259 10 30 ADEERN CC[C@](C)(O)C#C/C=C(/C)[C@H](C)O 238289660 573139187 /nfs/dbraw/zinc/13/91/87/573139187.db2.gz YETYDKTYIBVIGV-RHJQIECPSA-N 0 0 182.263 1.478 10 30 ADEERN C/C=C/[C@H](O)C#C[C@@](C)(O)CC 238289512 573139196 /nfs/dbraw/zinc/13/91/96/573139196.db2.gz ZSARPRARNYKWFW-ROSDIQCESA-N 0 0 168.236 1.088 10 30 ADEERN CC[C@](C)(O)C#C/C=C/[C@H](C)O 238289693 573139207 /nfs/dbraw/zinc/13/92/07/573139207.db2.gz DJGKOZNEGMTDAU-MLXLLJIISA-N 0 0 168.236 1.088 10 30 ADEERN C=C[C@H](C#C[C@H](C)O)CC 238289804 573139282 /nfs/dbraw/zinc/13/92/82/573139282.db2.gz FRWOFULXYXGGMD-IUCAKERBSA-N 0 0 138.210 1.583 10 30 ADEERN N#Cc1nc(CS)n2ccccc12 259344564 573139304 /nfs/dbraw/zinc/13/93/04/573139304.db2.gz IABIVRNQPOOGRS-UHFFFAOYSA-N 0 0 189.243 1.636 10 30 ADEERN CCc1c(C=O)[nH]c(C#N)c1C 238288980 573139332 /nfs/dbraw/zinc/13/93/32/573139332.db2.gz OONNEFADHCTBBD-UHFFFAOYSA-N 0 0 162.192 1.570 10 30 ADEERN C=C(CN1CCO[C@H](CC)C1)OC 308244757 573139339 /nfs/dbraw/zinc/13/93/39/573139339.db2.gz UPTCTSMFOYAVLT-SNVBAGLBSA-N 0 0 185.267 1.257 10 30 ADEERN COc1ccc2c(c1C#N)OCCO2 257955962 573139474 /nfs/dbraw/zinc/13/94/74/573139474.db2.gz BJPREBZRNVMCTG-UHFFFAOYSA-N 0 0 191.186 1.338 10 30 ADEERN C=C[C@@H](C)OC(=O)c1cccnc1 308251507 573139544 /nfs/dbraw/zinc/13/95/44/573139544.db2.gz HPQZUMWITGYSQO-MRVPVSSYSA-N 0 0 177.203 1.813 10 30 ADEERN COc1ccccc1[C@@H](C=O)N(C)C 259340197 573139601 /nfs/dbraw/zinc/13/96/01/573139601.db2.gz FDFUPQGQDKGLDH-SNVBAGLBSA-N 0 0 193.246 1.497 10 30 ADEERN COC[C@@H]1CCC[C@@H]1C#N 258545756 573139798 /nfs/dbraw/zinc/13/97/98/573139798.db2.gz OYYWMIVSTLYXIQ-SFYZADRCSA-N 0 0 139.198 1.573 10 30 ADEERN O=CC(F)(F)[C@H]1CCCCO1 258537426 573140010 /nfs/dbraw/zinc/14/00/10/573140010.db2.gz NZWSHJKELKRYSR-ZCFIWIBFSA-N 0 0 164.151 1.390 10 30 ADEERN CC[C@](C)(C#C[C@@H](C)O)OC(C)=O 238299661 573139968 /nfs/dbraw/zinc/13/99/68/573139968.db2.gz STWYXEXULZBPJR-PSASIEDQSA-N 0 0 184.235 1.102 10 30 ADEERN N#Cc1cc([C@H]([NH3+])CCO)cs1 104661414 573139971 /nfs/dbraw/zinc/13/99/71/573139971.db2.gz GPJBTLIUIGSVHN-MRVPVSSYSA-N 0 0 182.248 1.002 10 30 ADEERN CCc1cn2c[nH+]cc2cc1C#N 238299438 573140074 /nfs/dbraw/zinc/14/00/74/573140074.db2.gz DXBJFEUTVGXRKC-UHFFFAOYSA-N 0 0 171.203 1.768 10 30 ADEERN O=CCn1ccc2cc(F)ccc21 82643988 573140155 /nfs/dbraw/zinc/14/01/55/573140155.db2.gz ZLSNHVXPVOCTQY-UHFFFAOYSA-N 0 0 177.178 1.979 10 30 ADEERN CC1=C(O)[C@@H](C)[C@@H](C)C1=O 141960169 573140198 /nfs/dbraw/zinc/14/01/98/573140198.db2.gz JAENBJSQSWLYER-CRCLSJGQSA-N 0 0 140.182 1.673 10 30 ADEERN CC[C@@H]1C=C(C2OCCO2)[C@H]1C=O 238299486 573140243 /nfs/dbraw/zinc/14/02/43/573140243.db2.gz QGQSERPTOUCENO-APPZFPTMSA-N 0 0 182.219 1.141 10 30 ADEERN C#C[C@@](C)(CC)OC(=O)NC 238299523 573140337 /nfs/dbraw/zinc/14/03/37/573140337.db2.gz KKJFMZLJMVKNJD-QMMMGPOBSA-N 0 0 155.197 1.144 10 30 ADEERN CC[C@](C)(C#CC[C@H](C)O)OC 238299791 573140443 /nfs/dbraw/zinc/14/04/43/573140443.db2.gz WEDNELAEAPYDNT-VHSXEESVSA-N 0 0 170.252 1.576 10 30 ADEERN CC1(C)Nc2c(c[nH]c2C#N)NC1=O 259341150 573140664 /nfs/dbraw/zinc/14/06/64/573140664.db2.gz LUQIODXYORXINN-UHFFFAOYSA-N 0 0 190.206 1.029 10 30 ADEERN CC[C@](C)(O)C#C/C=C(/C)[C@@H](C)O 238289648 573140550 /nfs/dbraw/zinc/14/05/50/573140550.db2.gz 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/nfs/dbraw/zinc/14/08/93/573140893.db2.gz WNDBTGJMJGMZJC-ZETCQYMHSA-N 0 0 180.203 1.703 10 30 ADEERN CC[C@H]1CCC(=O)[C@H](CC=O)C1 238289565 573140900 /nfs/dbraw/zinc/14/09/00/573140900.db2.gz OKBCOAZDUBOVOW-DTWKUNHWSA-N 0 0 168.236 1.971 10 30 ADEERN N#CCC1(c2ccc[nH]2)COC1 259341635 573140916 /nfs/dbraw/zinc/14/09/16/573140916.db2.gz SWKOTYSKVXEHAF-UHFFFAOYSA-N 0 0 162.192 1.196 10 30 ADEERN CN(CC(=O)CC#N)c1cccs1 259344407 573141046 /nfs/dbraw/zinc/14/10/46/573141046.db2.gz YFJMHHJPUAKKAE-UHFFFAOYSA-N 0 0 194.259 1.667 10 30 ADEERN N#Cc1cc(F)cc(OC[C@H]2CO2)c1 306399957 573141067 /nfs/dbraw/zinc/14/10/67/573141067.db2.gz OBSLGZLNCDFARU-JTQLQIEISA-N 0 0 193.177 1.475 10 30 ADEERN N#C[C@H](c1ccncc1)c1ccncn1 258546503 573141091 /nfs/dbraw/zinc/14/10/91/573141091.db2.gz ITZIZPFCBOYHCQ-SNVBAGLBSA-N 0 0 196.213 1.527 10 30 ADEERN C[C@@]1(C=O)CCCSC1 258545848 573141110 /nfs/dbraw/zinc/14/11/10/573141110.db2.gz PABNREUTHWWERZ-ZETCQYMHSA-N 0 0 144.239 1.719 10 30 ADEERN CC(C)c1nnc(CCC#N)[nH]1 259340606 573141221 /nfs/dbraw/zinc/14/12/21/573141221.db2.gz HESFJAUWVPEBIX-UHFFFAOYSA-N 0 0 164.212 1.384 10 30 ADEERN CC[C@H]1Nc2c(coc2C#N)NC1=O 259344229 573141249 /nfs/dbraw/zinc/14/12/49/573141249.db2.gz MBCOTXAXORPEBF-RXMQYKEDSA-N 0 0 191.190 1.294 10 30 ADEERN CC(=O)C1CCN([C@H](C)C#N)CC1 82644770 573141275 /nfs/dbraw/zinc/14/12/75/573141275.db2.gz FRDGTDVTPKCASG-MRVPVSSYSA-N 0 0 180.251 1.199 10 30 ADEERN CC(=O)[C@H]1CCCN([C@@H](C)C#N)C1 82644547 573141326 /nfs/dbraw/zinc/14/13/26/573141326.db2.gz OOAMYCPWKQBQEG-WPRPVWTQSA-N 0 0 180.251 1.199 10 30 ADEERN N#C[C@@]1(CCc2ccco2)CCCN1 258548544 573141331 /nfs/dbraw/zinc/14/13/31/573141331.db2.gz FCCZHPMBMIXONJ-NSHDSACASA-N 0 0 190.246 1.858 10 30 ADEERN C=CC(=O)[C@H](O)[C@H](C)c1ccccc1 218869653 573141391 /nfs/dbraw/zinc/14/13/91/573141391.db2.gz PWELDVHDIBZFCV-BXKDBHETSA-N 0 0 190.242 1.906 10 30 ADEERN Cc1nc(-c2cc(C#N)on2)[nH]c1C 259337858 573141487 /nfs/dbraw/zinc/14/14/87/573141487.db2.gz BXRKXGFIWLRMPE-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN CSc1nnc(C2(C#N)CC2)o1 259345188 573141528 /nfs/dbraw/zinc/14/15/28/573141528.db2.gz YHCMCOWORBJNFG-UHFFFAOYSA-N 0 0 181.220 1.347 10 30 ADEERN C/C=C/[C@@H](O)C#C[C@@](C)(O)CC 238289595 573141612 /nfs/dbraw/zinc/14/16/12/573141612.db2.gz ZSARPRARNYKWFW-HANDCERCSA-N 0 0 168.236 1.088 10 30 ADEERN C#C[C@](C)(OC(=O)NC)C1CC1 238299581 573141698 /nfs/dbraw/zinc/14/16/98/573141698.db2.gz UZZGIFPBVRGERR-VIFPVBQESA-N 0 0 167.208 1.144 10 30 ADEERN C[C@H]1CC[C@](Cl)(C#N)CO1 401940783 573141818 /nfs/dbraw/zinc/14/18/18/573141818.db2.gz OSXUITYDOJRTDJ-BQBZGAKWSA-N 0 0 159.616 1.686 10 30 ADEERN CN[C@H](S)c1ccccc1OC 259341197 573142444 /nfs/dbraw/zinc/14/24/44/573142444.db2.gz KIURXKBHDKUYQN-SECBINFHSA-N 0 0 183.276 1.843 10 30 ADEERN Cc1[nH]c(C#N)nc1-c1cccnc1 258549676 573141950 /nfs/dbraw/zinc/14/19/50/573141950.db2.gz KSCSOYJRIHRMON-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN CCc1ccc2c(c1C#N)OCO2 238289842 573141968 /nfs/dbraw/zinc/14/19/68/573141968.db2.gz QHKHQLKOHZJZSB-UHFFFAOYSA-N 0 0 175.187 1.849 10 30 ADEERN CC(=O)O[C@@H](C(C)C)[C@@H](C)C=O 215529734 573142029 /nfs/dbraw/zinc/14/20/29/573142029.db2.gz KHGXSASCMPPUHX-CBAPKCEASA-N 0 0 172.224 1.409 10 30 ADEERN Cn1c(C#N)cnc1-c1cc[nH]c1 259341337 573142038 /nfs/dbraw/zinc/14/20/38/573142038.db2.gz LVXSRIMIJOQBHT-UHFFFAOYSA-N 0 0 172.191 1.287 10 30 ADEERN CC[C@](C)(O)C#C/C=C/[C@@H](C)O 238289679 573142054 /nfs/dbraw/zinc/14/20/54/573142054.db2.gz DJGKOZNEGMTDAU-NVETZNIKSA-N 0 0 168.236 1.088 10 30 ADEERN CC[C@H](C#CCO)O[C@@H]1CCCCO1 238289337 573142451 /nfs/dbraw/zinc/14/24/51/573142451.db2.gz TVLBVFWXMUCNHM-GHMZBOCLSA-N 0 0 198.262 1.304 10 30 ADEERN CC[C@H]1CCC(OC)=CC1=O 238289820 573142248 /nfs/dbraw/zinc/14/22/48/573142248.db2.gz XYZJFEIQRQBVCI-ZETCQYMHSA-N 0 0 154.209 1.906 10 30 ADEERN CC1(C)Nc2coc(C#N)c2NC1=O 259341587 573142262 /nfs/dbraw/zinc/14/22/62/573142262.db2.gz LXBBDTNQFRJWNR-UHFFFAOYSA-N 0 0 191.190 1.294 10 30 ADEERN CNc1cc(NC(C)(C)C#N)ncn1 258548245 573142295 /nfs/dbraw/zinc/14/22/95/573142295.db2.gz AAZQOFDGRBSOSG-UHFFFAOYSA-N 0 0 191.238 1.232 10 30 ADEERN C#CCO[C@@]1(C)CCCCC1=O 197009649 573142329 /nfs/dbraw/zinc/14/23/29/573142329.db2.gz HVWVGZQOWZWCMO-JTQLQIEISA-N 0 0 166.220 1.538 10 30 ADEERN CC[C@](C)(C#CC[C@@H](C)O)OC 238299779 573142541 /nfs/dbraw/zinc/14/25/41/573142541.db2.gz WEDNELAEAPYDNT-NXEZZACHSA-N 0 0 170.252 1.576 10 30 ADEERN CC[C@H]1CCC(=O)[C@@H](CC=O)C1 238289469 573142557 /nfs/dbraw/zinc/14/25/57/573142557.db2.gz OKBCOAZDUBOVOW-IUCAKERBSA-N 0 0 168.236 1.971 10 30 ADEERN CCC(=O)[C@H](S)CC 238290806 573143198 /nfs/dbraw/zinc/14/31/98/573143198.db2.gz KKOKEJMOQQAZEY-ZCFIWIBFSA-N 0 0 132.228 1.674 10 30 ADEERN CCc1cccc(CO)c1C#N 238299585 573142605 /nfs/dbraw/zinc/14/26/05/573142605.db2.gz RDGDDJULGVCDCK-UHFFFAOYSA-N 0 0 161.204 1.613 10 30 ADEERN CC[C@@H]1C=C(C2OCCO2)[C@@H]1C=O 238299475 573142619 /nfs/dbraw/zinc/14/26/19/573142619.db2.gz QGQSERPTOUCENO-VXNVDRBHSA-N 0 0 182.219 1.141 10 30 ADEERN O=C[C@@H]1Cc2cccc(O)c21 258548588 573142646 /nfs/dbraw/zinc/14/26/46/573142646.db2.gz PGGLXZQZGONSGP-ZETCQYMHSA-N 0 0 148.161 1.231 10 30 ADEERN C[C@@H]1CC[C@](Cl)(C#N)CO1 401940790 573142688 /nfs/dbraw/zinc/14/26/88/573142688.db2.gz OSXUITYDOJRTDJ-RQJHMYQMSA-N 0 0 159.616 1.686 10 30 ADEERN CC(=O)O[C@H](C(C)C)[C@@H](C)C=O 215529777 573142693 /nfs/dbraw/zinc/14/26/93/573142693.db2.gz KHGXSASCMPPUHX-IONNQARKSA-N 0 0 172.224 1.409 10 30 ADEERN N#C[C@]1(CCc2ccco2)CCCN1 258548539 573142709 /nfs/dbraw/zinc/14/27/09/573142709.db2.gz FCCZHPMBMIXONJ-LLVKDONJSA-N 0 0 190.246 1.858 10 30 ADEERN O=CCONc1ccccc1 114889966 573142712 /nfs/dbraw/zinc/14/27/12/573142712.db2.gz BLQGFZIFUOZVQZ-UHFFFAOYSA-N 0 0 151.165 1.229 10 30 ADEERN C[C@@H](C#N)N(C)C[C@H]1C[C@H]1C 82648555 573142744 /nfs/dbraw/zinc/14/27/44/573142744.db2.gz JRTSCLDNOLOYHZ-HRDYMLBCSA-N 0 0 152.241 1.486 10 30 ADEERN CC(C)[C@H](NCC#N)c1ccncc1 308502500 573142806 /nfs/dbraw/zinc/14/28/06/573142806.db2.gz HFXATXYULCUBCS-NSHDSACASA-N 0 0 189.262 1.892 10 30 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/nfs/dbraw/zinc/14/78/06/573147806.db2.gz CNSYWJHXDKYMTP-QMMMGPOBSA-N 0 0 196.319 1.415 10 30 ADEERN CC[C@@H]1OCC=C1C(C)=O 238290708 573147807 /nfs/dbraw/zinc/14/78/07/573147807.db2.gz ICKMIYWGKSFHPB-QMMMGPOBSA-N 0 0 140.182 1.311 10 30 ADEERN C#C[C@@H](C)OC(=O)C[C@H]1C=CCC1 308287801 573147839 /nfs/dbraw/zinc/14/78/39/573147839.db2.gz ZVCUJSOARUBGBB-ZJUUUORDSA-N 0 0 178.231 1.908 10 30 ADEERN C#CCCC(=O)N[C@](C)(C#N)CC 308288762 573147846 /nfs/dbraw/zinc/14/78/46/573147846.db2.gz FTOOCBWEMONZLN-JTQLQIEISA-N 0 0 178.235 1.208 10 30 ADEERN Cc1nc(CC#N)c2n1CCCC2 258541550 573147873 /nfs/dbraw/zinc/14/78/73/573147873.db2.gz HBDAESZTUWFNQJ-UHFFFAOYSA-N 0 0 175.235 1.594 10 30 ADEERN C#CC[C@@H](CC)NC(=S)NC1CC1 308287424 573147875 /nfs/dbraw/zinc/14/78/75/573147875.db2.gz CNSYWJHXDKYMTP-MRVPVSSYSA-N 0 0 196.319 1.415 10 30 ADEERN CCOCCC(=O)OC(C)(C)C#N 308288549 573148099 /nfs/dbraw/zinc/14/80/99/573148099.db2.gz CAXDTEQYBVTBPU-UHFFFAOYSA-N 0 0 185.223 1.258 10 30 ADEERN CC(C)N1C(=O)C[C@H](C#N)C1(C)C 259346301 573147919 /nfs/dbraw/zinc/14/79/19/573147919.db2.gz SQESZWYXPHZUDN-MRVPVSSYSA-N 0 0 180.251 1.545 10 30 ADEERN Cc1nc(C#N)c2ccc(N)cn12 258551747 573147929 /nfs/dbraw/zinc/14/79/29/573147929.db2.gz IESJRZCSBRCILV-UHFFFAOYSA-N 0 0 172.191 1.097 10 30 ADEERN CC[C@](C)(O)CCC=O 238290442 573147957 /nfs/dbraw/zinc/14/79/57/573147957.db2.gz PUMVOOYIPAYIQQ-ZETCQYMHSA-N 0 0 130.187 1.127 10 30 ADEERN C[C@H]1C[C@@H]1CN(C)CC#N 82648576 573147958 /nfs/dbraw/zinc/14/79/58/573147958.db2.gz GLGHXEHRUHYFLN-JGVFFNPUSA-N 0 0 138.214 1.098 10 30 ADEERN C#CCCCNC(=O)CC1(C)CC1 308288429 573147968 /nfs/dbraw/zinc/14/79/68/573147968.db2.gz FNFZOCHEFGAYBE-UHFFFAOYSA-N 0 0 179.263 1.706 10 30 ADEERN CC[C@H](C)[C@@H](C)N[C@H](C#N)COC 308288795 573147974 /nfs/dbraw/zinc/14/79/74/573147974.db2.gz FVTCINWYBWVHFY-IVZWLZJFSA-N 0 0 184.283 1.549 10 30 ADEERN C#CCONCc1ccc(CC)s1 308504950 573148021 /nfs/dbraw/zinc/14/80/21/573148021.db2.gz YTGZRSOOAMRDCJ-UHFFFAOYSA-N 0 0 195.287 1.965 10 30 ADEERN C#CCN(C(=O)OC)c1nccs1 308504939 573148035 /nfs/dbraw/zinc/14/80/35/573148035.db2.gz YSNQGHLQVDBZCB-UHFFFAOYSA-N 0 0 196.231 1.349 10 30 ADEERN Cc1cc([C@H](N)CC#N)c(C)o1 104666953 573148504 /nfs/dbraw/zinc/14/85/04/573148504.db2.gz LLEOZYVAHXLUJC-SECBINFHSA-N 0 0 164.208 1.810 10 30 ADEERN Cc1cccc2c1C[C@H]2C=O 258541612 573148596 /nfs/dbraw/zinc/14/85/96/573148596.db2.gz OMMTYNCUVYHTQN-QMMMGPOBSA-N 0 0 146.189 1.834 10 30 ADEERN CC[C@H]1CCCC[C@H]1/C(N)=N/O 82657733 573148651 /nfs/dbraw/zinc/14/86/51/573148651.db2.gz OHDGQWFZTYEQNS-JGVFFNPUSA-N 0 0 170.256 1.949 10 30 ADEERN C#CCCNC(=O)/C=C/C(C)=C\C 308288195 573148653 /nfs/dbraw/zinc/14/86/53/573148653.db2.gz FKLPWIBXJBGDPL-KCGUVZDHSA-N 0 0 177.247 1.648 10 30 ADEERN O=C(/C=C\C(=O)C1CC1)C1CC1 212361567 573148614 /nfs/dbraw/zinc/14/86/14/573148614.db2.gz QTPQFEOLRVRSQW-WAYWQWQTSA-N 0 0 164.204 1.501 10 30 ADEERN CN1CC(=O)C(C#N)=C1c1ccco1 259346112 573148725 /nfs/dbraw/zinc/14/87/25/573148725.db2.gz FPZUXJSXYNOMDI-UHFFFAOYSA-N 0 0 188.186 1.862 10 30 ADEERN C=C[C@H](C)N[C@@H](C)c1ncn(C)n1 308287328 573148728 /nfs/dbraw/zinc/14/87/28/573148728.db2.gz ZOAWMMFXKZRFEQ-YUMQZZPRSA-N 0 0 180.255 1.040 10 30 ADEERN C=CC[C@@H](CC)N[C@H]1CCOC1=O 308288490 573148741 /nfs/dbraw/zinc/14/87/41/573148741.db2.gz FQMQFLXITHNUHW-BDAKNGLRSA-N 0 0 183.251 1.246 10 30 ADEERN C[C@@H]1C[C@@H]1CN(C)CC#N 82648575 573148745 /nfs/dbraw/zinc/14/87/45/573148745.db2.gz GLGHXEHRUHYFLN-HTQZYQBOSA-N 0 0 138.214 1.098 10 30 ADEERN COC[C@@H](C#N)N(C)CC(C)(C)C 308504386 573148752 /nfs/dbraw/zinc/14/87/52/573148752.db2.gz YLCOFDAVRPCITJ-SECBINFHSA-N 0 0 184.283 1.503 10 30 ADEERN CN1CCc2cccc(CC#N)c21 89210341 573148765 /nfs/dbraw/zinc/14/87/65/573148765.db2.gz RMZBIFWFFORVDT-UHFFFAOYSA-N 0 0 172.231 1.745 10 30 ADEERN COc1ncccc1[C@@H](N)CC#N 104666607 573148786 /nfs/dbraw/zinc/14/87/86/573148786.db2.gz MABQUUNTCDPKGB-QMMMGPOBSA-N 0 0 177.207 1.004 10 30 ADEERN C#CC[N@H+](CC)CCC(=O)C1CC1 308289028 573148855 /nfs/dbraw/zinc/14/88/55/573148855.db2.gz FWHBNQWXEWYSHI-UHFFFAOYSA-N 0 0 179.263 1.311 10 30 ADEERN C=C(C)CNN=C(C)[C@@H](C)COC 308504902 573148862 /nfs/dbraw/zinc/14/88/62/573148862.db2.gz YRGGPXMEEOQOHV-VIFPVBQESA-N 0 0 184.283 1.811 10 30 ADEERN Cc1ncnc2sc(C#N)cc12 259344166 573149538 /nfs/dbraw/zinc/14/95/38/573149538.db2.gz LZYITROCKWFQGW-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN C[C@@H](Nc1noc(N)c1C#N)C1CC1 227320461 573148945 /nfs/dbraw/zinc/14/89/45/573148945.db2.gz KZFUCBVUBNFAFG-RXMQYKEDSA-N 0 0 192.222 1.339 10 30 ADEERN CC(=O)CNc1ccc(C#N)cc1 258551769 573148946 /nfs/dbraw/zinc/14/89/46/573148946.db2.gz AORAMKPXLZHQFX-UHFFFAOYSA-N 0 0 174.203 1.559 10 30 ADEERN C=CC[C@H](CC)N[C@H]1CCOC1=O 308288492 573148979 /nfs/dbraw/zinc/14/89/79/573148979.db2.gz FQMQFLXITHNUHW-IUCAKERBSA-N 0 0 183.251 1.246 10 30 ADEERN C[C@](F)(C=O)c1ccco1 258552518 573149152 /nfs/dbraw/zinc/14/91/52/573149152.db2.gz PMQJRBYQUAUAPT-ZETCQYMHSA-N 0 0 142.129 1.663 10 30 ADEERN C=C[C@@H](OC(=O)NC)C(C)C 238299805 573149223 /nfs/dbraw/zinc/14/92/23/573149223.db2.gz NBKPUSMISIRXJF-SSDOTTSWSA-N 0 0 157.213 1.553 10 30 ADEERN CC[C@@](C)(C#C[C@@H](C)O)OC(C)=O 238292296 573149317 /nfs/dbraw/zinc/14/93/17/573149317.db2.gz STWYXEXULZBPJR-SCZZXKLOSA-N 0 0 184.235 1.102 10 30 ADEERN CCO[C@H]1C=CCC[C@]1(C)C=O 238292721 573149369 /nfs/dbraw/zinc/14/93/69/573149369.db2.gz YWQNHADIGIHVBR-VHSXEESVSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)(C#N)CCCC=O 114967899 573149393 /nfs/dbraw/zinc/14/93/93/573149393.db2.gz CVFKOSIAQANSEY-UHFFFAOYSA-N 0 0 139.198 1.905 10 30 ADEERN C=CCCC[C@@H](NN)c1coc(C)n1 308504307 573149394 /nfs/dbraw/zinc/14/93/94/573149394.db2.gz YCTSCAOVMLTHMU-SECBINFHSA-N 0 0 195.266 1.844 10 30 ADEERN CC[C@@H]1O[C@]1(C=O)CC 238291950 573149439 /nfs/dbraw/zinc/14/94/39/573149439.db2.gz CTDZNHKZQTWCQB-BQBZGAKWSA-N 0 0 128.171 1.143 10 30 ADEERN CC[C@H](C#N)NC[C@@]1(C)CCOC1 308287761 573149531 /nfs/dbraw/zinc/14/95/31/573149531.db2.gz CSMSSYYTPYLICY-NXEZZACHSA-N 0 0 182.267 1.305 10 30 ADEERN C=CCOCC(=O)OC/C=C\CC 308504535 573149567 /nfs/dbraw/zinc/14/95/67/573149567.db2.gz YOHRDPARUWAERB-WAYWQWQTSA-N 0 0 184.235 1.698 10 30 ADEERN COC[C@@H](C#N)Sc1ccncc1 308503916 573149615 /nfs/dbraw/zinc/14/96/15/573149615.db2.gz YEFANTXRMGUDGQ-SECBINFHSA-N 0 0 194.259 1.712 10 30 ADEERN O/N=C/Nc1ccc2[nH]ccc2c1 89208767 573149622 /nfs/dbraw/zinc/14/96/22/573149622.db2.gz WKFBKHUYAKGNLW-UHFFFAOYSA-N 0 0 175.191 1.997 10 30 ADEERN C[C@H]1CC(C)(C)N1C(=O)CCC=O 308288447 573149654 /nfs/dbraw/zinc/14/96/54/573149654.db2.gz FNYWWVAPUCRKJT-QMMMGPOBSA-N 0 0 183.251 1.365 10 30 ADEERN CCc1nc(CC#N)c2n1CCCC2 258551623 573149660 /nfs/dbraw/zinc/14/96/60/573149660.db2.gz IBIHWONPCFDBCA-UHFFFAOYSA-N 0 0 189.262 1.848 10 30 ADEERN C#C[C@@H](C)OC(=O)C[C@@H]1C=CCC1 308287787 573149677 /nfs/dbraw/zinc/14/96/77/573149677.db2.gz ZVCUJSOARUBGBB-NXEZZACHSA-N 0 0 178.231 1.908 10 30 ADEERN C=CCNCc1ncc(COC)s1 308504458 573149680 /nfs/dbraw/zinc/14/96/80/573149680.db2.gz YMJQABSJZCUPEQ-UHFFFAOYSA-N 0 0 198.291 1.565 10 30 ADEERN CCc1cccnc1[C@H](N)CC#N 104666919 573149684 /nfs/dbraw/zinc/14/96/84/573149684.db2.gz YVAQQKLIYJSENO-SECBINFHSA-N 0 0 175.235 1.557 10 30 ADEERN CC(C)[C@@H](C)NC(=O)C[C@H](C)C#N 308287655 573149704 /nfs/dbraw/zinc/14/97/04/573149704.db2.gz ZRHKAHFKLJIEFA-DTWKUNHWSA-N 0 0 182.267 1.697 10 30 ADEERN C#CCCC(=O)N[C@@](C)(C#N)CC 308288763 573149739 /nfs/dbraw/zinc/14/97/39/573149739.db2.gz FTOOCBWEMONZLN-SNVBAGLBSA-N 0 0 178.235 1.208 10 30 ADEERN CC[C@H](C=O)[C@H](O)C(F)(F)F 238291304 573149767 /nfs/dbraw/zinc/14/97/67/573149767.db2.gz KTHRDTURMMLZSM-UHNVWZDZSA-N 0 0 170.130 1.135 10 30 ADEERN CCO[C@H](O)c1ccc(C#N)cc1 238291741 573149802 /nfs/dbraw/zinc/14/98/02/573149802.db2.gz FLLLIUYVQYMXHT-JTQLQIEISA-N 0 0 177.203 1.586 10 30 ADEERN CCO[C@H]1C=C(C)CC[C@H]1C=O 238292611 573150448 /nfs/dbraw/zinc/15/04/48/573150448.db2.gz YUBGYVLRDLVWIG-UWVGGRQHSA-N 0 0 168.236 1.947 10 30 ADEERN N#CC[C@@H](N)c1cnc2cc[nH]c2c1 89221493 573149920 /nfs/dbraw/zinc/14/99/20/573149920.db2.gz RQPYZRZUDDMVPK-MRVPVSSYSA-N 0 0 186.218 1.476 10 30 ADEERN CC[C@@H]1O[C@H]1C=C=CC(C)=O 238292402 573150020 /nfs/dbraw/zinc/15/00/20/573150020.db2.gz KXJGNYCKLQIRQV-IUCAKERBSA-N 0 0 152.193 1.146 10 30 ADEERN C=CC[N@@H+](CC(=C)C)[C@H]1CCOC1 308274870 573150026 /nfs/dbraw/zinc/15/00/26/573150026.db2.gz UZLHAQSHTACIBD-NSHDSACASA-N 0 0 181.279 1.839 10 30 ADEERN CC[C@H](CC#N)C[C@@H](C)O 238291984 573150040 /nfs/dbraw/zinc/15/00/40/573150040.db2.gz ONFXFHFSBUHIMB-HTQZYQBOSA-N 0 0 141.214 1.697 10 30 ADEERN CCc1c(C)cnc2c(C#N)cnn12 238292007 573150071 /nfs/dbraw/zinc/15/00/71/573150071.db2.gz GXFKJDYMZYZTRF-UHFFFAOYSA-N 0 0 186.218 1.472 10 30 ADEERN C#C[C@](C)(CC)OC(=O)NC 238292131 573150129 /nfs/dbraw/zinc/15/01/29/573150129.db2.gz KKJFMZLJMVKNJD-MRVPVSSYSA-N 0 0 155.197 1.144 10 30 ADEERN CCCCNN=Cc1ccccn1 308287803 573150205 /nfs/dbraw/zinc/15/02/05/573150205.db2.gz CUGFBKOFBVMGDS-UHFFFAOYSA-N 0 0 177.251 1.805 10 30 ADEERN CC[C@@H]1O[C@](C)(O)C(C)=CC1=O 238292585 573150468 /nfs/dbraw/zinc/15/04/68/573150468.db2.gz TUDONWWHEXZAHH-IUCAKERBSA-N 0 0 170.208 1.019 10 30 ADEERN N#Cc1ccc(N)c(NCCCF)c1 306399057 573150527 /nfs/dbraw/zinc/15/05/27/573150527.db2.gz KTENFCDBEZDSKE-UHFFFAOYSA-N 0 0 193.225 1.912 10 30 ADEERN CC[C@@](C)(C#CC[C@H](C)O)OC 238292421 573150574 /nfs/dbraw/zinc/15/05/74/573150574.db2.gz WEDNELAEAPYDNT-UWVGGRQHSA-N 0 0 170.252 1.576 10 30 ADEERN CO[C@H](C)C(C)=NN[C@H](C)CC#N 308288537 573150602 /nfs/dbraw/zinc/15/06/02/573150602.db2.gz BZMBOHVLPRGFNB-VXNVDRBHSA-N 0 0 183.255 1.289 10 30 ADEERN CC[C@@](C)(C#C[C@H](C)O)OC(C)=O 238292302 573150796 /nfs/dbraw/zinc/15/07/96/573150796.db2.gz STWYXEXULZBPJR-WPRPVWTQSA-N 0 0 184.235 1.102 10 30 ADEERN CC[C@@H]1O[C@]1(C(N)=O)c1ccccc1 238292645 573151319 /nfs/dbraw/zinc/15/13/19/573151319.db2.gz WYXACKMJPSCBJK-GXSJLCMTSA-N 0 0 191.230 1.176 10 30 ADEERN C[C@@H]1CC(C)(C)N1C(=O)CCC=O 308288446 573151321 /nfs/dbraw/zinc/15/13/21/573151321.db2.gz FNYWWVAPUCRKJT-MRVPVSSYSA-N 0 0 183.251 1.365 10 30 ADEERN C=C[C@@H](C)N[C@H](C)c1ncn(C)n1 308287324 573151409 /nfs/dbraw/zinc/15/14/09/573151409.db2.gz ZOAWMMFXKZRFEQ-HTQZYQBOSA-N 0 0 180.255 1.040 10 30 ADEERN N#CCNc1ccc(-c2cc[nH]c2)nn1 259347795 573151473 /nfs/dbraw/zinc/15/14/73/573151473.db2.gz RIKBWYLDQMUXDA-UHFFFAOYSA-N 0 0 199.217 1.407 10 30 ADEERN N#CC1(c2cccc(O)c2)CC1 115017914 573151483 /nfs/dbraw/zinc/15/14/83/573151483.db2.gz FTTRSXMWGQCQQS-UHFFFAOYSA-N 0 0 159.188 1.947 10 30 ADEERN CC[C@H](C)[C@H](C)N[C@H](C#N)COC 308288796 573151566 /nfs/dbraw/zinc/15/15/66/573151566.db2.gz FVTCINWYBWVHFY-LPEHRKFASA-N 0 0 184.283 1.549 10 30 ADEERN C=C[C@@H](C)OC(=O)[C@@]1(C)CCOC1 308269684 573151696 /nfs/dbraw/zinc/15/16/96/573151696.db2.gz RKWDWIMCPZESOT-SCZZXKLOSA-N 0 0 184.235 1.531 10 30 ADEERN C=CCOCC(=O)OC/C=C/CC 308504534 573151750 /nfs/dbraw/zinc/15/17/50/573151750.db2.gz YOHRDPARUWAERB-AATRIKPKSA-N 0 0 184.235 1.698 10 30 ADEERN Cc1nc([C@@H](N)CC#N)ccc1F 104668434 573151758 /nfs/dbraw/zinc/15/17/58/573151758.db2.gz MKWPWKPXZSJLFV-QMMMGPOBSA-N 0 0 179.198 1.443 10 30 ADEERN C#CCON[C@@H](C)CC(C)(C)OC 308504895 573151817 /nfs/dbraw/zinc/15/18/17/573151817.db2.gz YQRHJUZEBDDTMJ-VIFPVBQESA-N 0 0 185.267 1.344 10 30 ADEERN Cc1nn2ccc(Cl)nc2c1C#N 259970107 573151839 /nfs/dbraw/zinc/15/18/39/573151839.db2.gz DFKZJUOAYDJWMO-UHFFFAOYSA-N 0 0 192.609 1.563 10 30 ADEERN CCS[C@](C=O)(CC)OC 238292281 573151883 /nfs/dbraw/zinc/15/18/83/573151883.db2.gz VLALUDIKQQWAQV-ZETCQYMHSA-N 0 0 162.254 1.691 10 30 ADEERN CC[C@@H]1O[C@](O)(CC)C=CC1=O 238292609 573151893 /nfs/dbraw/zinc/15/18/93/573151893.db2.gz FKHMZIYNKQDLPH-DTWKUNHWSA-N 0 0 170.208 1.019 10 30 ADEERN CC#CCCSC 115037851 573151923 /nfs/dbraw/zinc/15/19/23/573151923.db2.gz RCRHFWSACNHVSJ-UHFFFAOYSA-N 0 0 114.213 1.763 10 30 ADEERN CC[C@@H](C=O)[NH2+]Cc1ccccc1 238291955 573151953 /nfs/dbraw/zinc/15/19/53/573151953.db2.gz LEXXWJQVINGIJJ-NSHDSACASA-N 0 0 177.247 1.754 10 30 ADEERN CC[C@@](C)(C#CC[C@@H](C)O)OC 238292410 573151966 /nfs/dbraw/zinc/15/19/66/573151966.db2.gz WEDNELAEAPYDNT-ZJUUUORDSA-N 0 0 170.252 1.576 10 30 ADEERN C=C(Cl)[C@@H](O)COCC 238292033 573151987 /nfs/dbraw/zinc/15/19/87/573151987.db2.gz VMDFWSXBCHLVEY-LURJTMIESA-N 0 0 150.605 1.136 10 30 ADEERN CC[C@@H]1O[C@H]1C=CCC(C)=O 238292384 573152001 /nfs/dbraw/zinc/15/20/01/573152001.db2.gz XSGUMIKFFNJODG-HXQNXIEXSA-N 0 0 154.209 1.699 10 30 ADEERN CC[C@H](C=O)[C@H]1COC(C)(C)O1 238291385 573152539 /nfs/dbraw/zinc/15/25/39/573152539.db2.gz RWLKEXWRMVJLDJ-HTQZYQBOSA-N 0 0 172.224 1.363 10 30 ADEERN N#CC[C@H](N)c1ncccc1Cl 104668683 573152026 /nfs/dbraw/zinc/15/20/26/573152026.db2.gz VFGSPUNYKZQIHU-ZETCQYMHSA-N 0 0 181.626 1.648 10 30 ADEERN C#CCON[C@H](C)CC(C)(C)OC 308504894 573152044 /nfs/dbraw/zinc/15/20/44/573152044.db2.gz YQRHJUZEBDDTMJ-SECBINFHSA-N 0 0 185.267 1.344 10 30 ADEERN CC[C@@H]1O[C@@H](C=O)C/C=C/CC1=O 238291270 573152098 /nfs/dbraw/zinc/15/20/98/573152098.db2.gz SSIVHANCDGSCAJ-ZFZAZDQESA-N 0 0 182.219 1.268 10 30 ADEERN C#Cc1ccc(C#CCCO)cc1 115024800 573152116 /nfs/dbraw/zinc/15/21/16/573152116.db2.gz IFHGORWHBFJWPS-UHFFFAOYSA-N 0 0 170.211 1.402 10 30 ADEERN N#C[C@]1(c2ccccc2F)CCCN1 258542933 573152143 /nfs/dbraw/zinc/15/21/43/573152143.db2.gz DOFJZDIXJHMOAU-NSHDSACASA-N 0 0 190.221 1.928 10 30 ADEERN C(=N/c1cncnc1)\c1ccco1 89224247 573152173 /nfs/dbraw/zinc/15/21/73/573152173.db2.gz LQPKRAIQARXQEQ-WUXMJOGZSA-N 0 0 173.175 1.820 10 30 ADEERN Cc1[nH]c(=O)ccc1[C@@H](N)CC#N 104667763 573152231 /nfs/dbraw/zinc/15/22/31/573152231.db2.gz VQZWEASJONOTNV-QMMMGPOBSA-N 0 0 177.207 1.009 10 30 ADEERN CC(C)C[C@@H]([NH3+])C(C)(C)C#N 259345667 573152277 /nfs/dbraw/zinc/15/22/77/573152277.db2.gz JODVSJZIHPUDQO-MRVPVSSYSA-N 0 0 154.257 1.910 10 30 ADEERN Cc1ccnc([C@H](N)CC#N)c1 104666549 573152501 /nfs/dbraw/zinc/15/25/01/573152501.db2.gz DKUYTEMINQIOJX-MRVPVSSYSA-N 0 0 161.208 1.304 10 30 ADEERN N/C(=N/O)c1ccnc2ccccc12 82665104 573152463 /nfs/dbraw/zinc/15/24/63/573152463.db2.gz SDZPARHZPBQUSP-UHFFFAOYSA-N 0 0 187.202 1.329 10 30 ADEERN CC(C)C[C@H]([NH3+])C(C)(C)C#N 259345671 573152691 /nfs/dbraw/zinc/15/26/91/573152691.db2.gz JODVSJZIHPUDQO-QMMMGPOBSA-N 0 0 154.257 1.910 10 30 ADEERN C=CCNC(=O)N[C@H]1C[C@@H]1C1CC1 308282263 573152726 /nfs/dbraw/zinc/15/27/26/573152726.db2.gz YGPVLHFMFHGFJK-BDAKNGLRSA-N 0 0 180.251 1.270 10 30 ADEERN C=CCC[C@@H](O)OCC 238291299 573152752 /nfs/dbraw/zinc/15/27/52/573152752.db2.gz HYUULUIJHFERLE-ZETCQYMHSA-N 0 0 130.187 1.308 10 30 ADEERN C[C@H](C#N)COC(=O)c1ccoc1 308284217 573152755 /nfs/dbraw/zinc/15/27/55/573152755.db2.gz YFRNQFMIKQYNDQ-SSDOTTSWSA-N 0 0 179.175 1.596 10 30 ADEERN N#Cc1cccc(-c2cn[nH]c(=O)c2)c1 35975874 573152758 /nfs/dbraw/zinc/15/27/58/573152758.db2.gz VYNOLGLQQHTHCQ-UHFFFAOYSA-N 0 0 197.197 1.309 10 30 ADEERN C[C@@H]1OCCC1=NN[C@@H](C)C(F)F 308282303 573152814 /nfs/dbraw/zinc/15/28/14/573152814.db2.gz XLXUXTYWTHWUKP-WDSKDSINSA-N 0 0 192.209 1.394 10 30 ADEERN CCC(=NN(C)CC)[C@@H]1CCOC1 308506463 573152917 /nfs/dbraw/zinc/15/29/17/573152917.db2.gz ZICRBMNCHVQUSN-SECBINFHSA-N 0 0 184.283 1.741 10 30 ADEERN C=CCCCC(=O)N[C@H](C)[C@@H](C)O 308283062 573152925 /nfs/dbraw/zinc/15/29/25/573152925.db2.gz XTKSTTOEEYNMFT-RKDXNWHRSA-N 0 0 185.267 1.228 10 30 ADEERN C=C[C@](C)(CC)OCCO 238292708 573152932 /nfs/dbraw/zinc/15/29/32/573152932.db2.gz CYBHSKLZRNWPJL-MRVPVSSYSA-N 0 0 144.214 1.350 10 30 ADEERN C=CCNC(=O)N[C@@H]1C[C@@H]1C1CC1 308282274 573152971 /nfs/dbraw/zinc/15/29/71/573152971.db2.gz YGPVLHFMFHGFJK-RKDXNWHRSA-N 0 0 180.251 1.270 10 30 ADEERN CC[C@@H](C#N)N[C@@H](C)c1cnn(C)c1 308506766 573152978 /nfs/dbraw/zinc/15/29/78/573152978.db2.gz ZIEDKGIAAISHEL-WPRPVWTQSA-N 0 0 192.266 1.373 10 30 ADEERN CC[C@@H](C#N)NC(=O)/C=C/C1CC1 308283881 573153021 /nfs/dbraw/zinc/15/30/21/573153021.db2.gz ZKHZKDCUGHNGLO-CYNONHLPSA-N 0 0 178.235 1.371 10 30 ADEERN Cc1cc([C@@H](N)CC#N)cnc1F 104668502 573153022 /nfs/dbraw/zinc/15/30/22/573153022.db2.gz AGDUJWYVNIVZAS-QMMMGPOBSA-N 0 0 179.198 1.443 10 30 ADEERN Cc1cncc([C@@H](N)CC#N)c1 104669013 573153036 /nfs/dbraw/zinc/15/30/36/573153036.db2.gz UMRMKHUPVHFLGZ-VIFPVBQESA-N 0 0 161.208 1.304 10 30 ADEERN C=C[C@H](C)[C@H](C)C(=O)NCCOC 308506125 573153068 /nfs/dbraw/zinc/15/30/68/573153068.db2.gz ZFSKUPKSQNIFDN-IUCAKERBSA-N 0 0 185.267 1.207 10 30 ADEERN C#C[C@@H](C)NC[C@H](C#N)CCC#N 308284508 573153089 /nfs/dbraw/zinc/15/30/89/573153089.db2.gz YIPKFIRFLPTIFN-ZJUUUORDSA-N 0 0 175.235 1.041 10 30 ADEERN C=CCCCC(=O)N[C@@H](C)[C@H](C)O 308283061 573153120 /nfs/dbraw/zinc/15/31/20/573153120.db2.gz XTKSTTOEEYNMFT-IUCAKERBSA-N 0 0 185.267 1.228 10 30 ADEERN CC[C@H](CC#N)C[C@H](C)O 238291992 573153123 /nfs/dbraw/zinc/15/31/23/573153123.db2.gz ONFXFHFSBUHIMB-JGVFFNPUSA-N 0 0 141.214 1.697 10 30 ADEERN CN(CCCC#N)c1nccs1 259346879 573153222 /nfs/dbraw/zinc/15/32/22/573153222.db2.gz HRHVYWNHNXOUCA-UHFFFAOYSA-N 0 0 181.264 1.883 10 30 ADEERN C=C[C@H](C)OC(=O)[C@@H](OC)C1CC1 308283184 573153268 /nfs/dbraw/zinc/15/32/68/573153268.db2.gz YTRDGEKMBKSDKB-CBAPKCEASA-N 0 0 184.235 1.529 10 30 ADEERN C=C[C@@](C)(CO)SCC 238292254 573153273 /nfs/dbraw/zinc/15/32/73/573153273.db2.gz MOXXRMOBBKJQHS-ZETCQYMHSA-N 0 0 146.255 1.677 10 30 ADEERN CCCOc1cc(C#N)nc(CC)n1 308282926 573153276 /nfs/dbraw/zinc/15/32/76/573153276.db2.gz ZDNMFTCXIXOZKH-UHFFFAOYSA-N 0 0 191.234 1.699 10 30 ADEERN CC[C@@H](C#N)N[C@H](C)c1cnn(C)c1 308506760 573153280 /nfs/dbraw/zinc/15/32/80/573153280.db2.gz ZIEDKGIAAISHEL-SCZZXKLOSA-N 0 0 192.266 1.373 10 30 ADEERN COCCC(N)=NOCCCCF 308505680 573153402 /nfs/dbraw/zinc/15/34/02/573153402.db2.gz ZDCDNZFJFAFNCO-UHFFFAOYSA-N 0 0 192.234 1.061 10 30 ADEERN CCc1cccnc1[C@@H](N)CC#N 104668689 573153430 /nfs/dbraw/zinc/15/34/30/573153430.db2.gz YVAQQKLIYJSENO-VIFPVBQESA-N 0 0 175.235 1.557 10 30 ADEERN C[C@@H](C#N)NC(C)(C)c1nccs1 235502859 573153444 /nfs/dbraw/zinc/15/34/44/573153444.db2.gz HCVGEXINUACPRS-ZETCQYMHSA-N 0 0 195.291 1.880 10 30 ADEERN C=C1C(=O)C=C[C@@H]1OCC 238292631 573153509 /nfs/dbraw/zinc/15/35/09/573153509.db2.gz YTEZVSQTWKYQFX-QMMMGPOBSA-N 0 0 138.166 1.087 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)NCCOC 308506124 573153544 /nfs/dbraw/zinc/15/35/44/573153544.db2.gz ZFSKUPKSQNIFDN-DTWKUNHWSA-N 0 0 185.267 1.207 10 30 ADEERN C=C(C)[C@@H](CO)COCC 238291327 573153559 /nfs/dbraw/zinc/15/35/59/573153559.db2.gz NNKLYSLOXWNIBZ-QMMMGPOBSA-N 0 0 144.214 1.208 10 30 ADEERN C=CCCCCNC(=O)[C@@H]1CCO1 308283532 573153576 /nfs/dbraw/zinc/15/35/76/573153576.db2.gz YXVYTJKEYUFSNM-VIFPVBQESA-N 0 0 183.251 1.248 10 30 ADEERN Cc1nc(F)ccc1[C@@H](N)CC#N 104666272 573153583 /nfs/dbraw/zinc/15/35/83/573153583.db2.gz MOOUJPNNMJMUBE-QMMMGPOBSA-N 0 0 179.198 1.443 10 30 ADEERN C=CC[C@H]([NH3+])C(=O)NC[C@H](C)C(C)C 128869230 573153599 /nfs/dbraw/zinc/15/35/99/573153599.db2.gz XMICIQAKCNHWNU-UWVGGRQHSA-N 0 0 198.310 1.298 10 30 ADEERN CC[C@@H]1O[C@@H]1/C=C/C(C)=O 238291776 573153609 /nfs/dbraw/zinc/15/36/09/573153609.db2.gz ZSQPSPQDQKNWQQ-ODAVYXMRSA-N 0 0 140.182 1.309 10 30 ADEERN C=C[C@@H](C)[C@@H](C)C(=O)NCCOC 308506126 573153612 /nfs/dbraw/zinc/15/36/12/573153612.db2.gz ZFSKUPKSQNIFDN-RKDXNWHRSA-N 0 0 185.267 1.207 10 30 ADEERN C#C[C@H](C)NC(C)(C)c1nccs1 235502849 573153649 /nfs/dbraw/zinc/15/36/49/573153649.db2.gz NGERLYCICKLCSU-QMMMGPOBSA-N 0 0 194.303 1.990 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)c1cnn(C)c1 308506762 573153677 /nfs/dbraw/zinc/15/36/77/573153677.db2.gz ZIEDKGIAAISHEL-WCBMZHEXSA-N 0 0 192.266 1.373 10 30 ADEERN C[C@H](C#N)CNN=CC1CCCC1 308283497 573153683 /nfs/dbraw/zinc/15/36/83/573153683.db2.gz XWHYLWAVWSPHLC-SECBINFHSA-N 0 0 179.267 1.912 10 30 ADEERN COC[C@H](C)CN=N[C@@H](C)C(F)F 308283600 573153690 /nfs/dbraw/zinc/15/36/90/573153690.db2.gz ZATTUISJCHIJKI-RQJHMYQMSA-N 0 0 194.225 1.498 10 30 ADEERN C=C1C(=O)C(C)(C)[C@H]1OCC 238292491 573153721 /nfs/dbraw/zinc/15/37/21/573153721.db2.gz RQWTXFHBXSYSDI-QMMMGPOBSA-N 0 0 154.209 1.557 10 30 ADEERN C#C[C@H](N[C@H](C#N)CC)C(C)(C)C 308506380 573153958 /nfs/dbraw/zinc/15/39/58/573153958.db2.gz ZHTLFBYBRQEEEH-UWVGGRQHSA-N 0 0 178.279 1.926 10 30 ADEERN O=C[C@H](F)[C@H]1CCSC1 258554452 573153948 /nfs/dbraw/zinc/15/39/48/573153948.db2.gz PSJDNPNHYDIICU-WDSKDSINSA-N 0 0 148.202 1.277 10 30 ADEERN N#CC[C@H](N)c1ccnc(F)c1 104666098 573154025 /nfs/dbraw/zinc/15/40/25/573154025.db2.gz KFDILNBSTUOXDH-ZETCQYMHSA-N 0 0 165.171 1.134 10 30 ADEERN C=C[C@H](C)OC(=O)c1cc(C)[nH]n1 308282628 573154071 /nfs/dbraw/zinc/15/40/71/573154071.db2.gz XQLOJEKSOSBWEK-ZETCQYMHSA-N 0 0 180.207 1.449 10 30 ADEERN C#C[C@H](OC(=O)C(C)(C)F)C1CC1 308284289 573154121 /nfs/dbraw/zinc/15/41/21/573154121.db2.gz YHMDGMAABFKELJ-QMMMGPOBSA-N 0 0 184.210 1.690 10 30 ADEERN C[C@H](NN=C1CCO[C@@H]1C)C(F)F 308282295 573154145 /nfs/dbraw/zinc/15/41/45/573154145.db2.gz XLXUXTYWTHWUKP-NTSWFWBYSA-N 0 0 192.209 1.394 10 30 ADEERN Cc1nc(-c2cc(C#N)on2)c[nH]1 259345975 573154180 /nfs/dbraw/zinc/15/41/80/573154180.db2.gz CKPNEGNHJIKSTB-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN C=C[C@H](C)OC(=O)[C@H](OC)C1CC1 308283186 573154185 /nfs/dbraw/zinc/15/41/85/573154185.db2.gz YTRDGEKMBKSDKB-IONNQARKSA-N 0 0 184.235 1.529 10 30 ADEERN N#C[C@@]1(c2ccccc2F)CCCN1 258542931 573154261 /nfs/dbraw/zinc/15/42/61/573154261.db2.gz DOFJZDIXJHMOAU-LLVKDONJSA-N 0 0 190.221 1.928 10 30 ADEERN C[C@@H]1CCCCN1C(=O)CCC=O 308282583 573154288 /nfs/dbraw/zinc/15/42/88/573154288.db2.gz XPVQOKZZWXRXMR-SECBINFHSA-N 0 0 183.251 1.367 10 30 ADEERN CSCc1ccnc(/C(N)=N/O)c1 82668718 573154332 /nfs/dbraw/zinc/15/43/32/573154332.db2.gz BFFNURCVHWVCID-UHFFFAOYSA-N 0 0 197.263 1.039 10 30 ADEERN COCCC[C@@H]1OC[C@@H](CC#N)O1 258552607 573154433 /nfs/dbraw/zinc/15/44/33/573154433.db2.gz HZGRUMDOIPHTDV-RKDXNWHRSA-N 0 0 185.223 1.068 10 30 ADEERN C#C[C@@H](N[C@@H](C#N)CC)C(C)(C)C 308506371 573154466 /nfs/dbraw/zinc/15/44/66/573154466.db2.gz ZHTLFBYBRQEEEH-NXEZZACHSA-N 0 0 178.279 1.926 10 30 ADEERN C#C[C@H](C)NC[C@H](C#N)CCC#N 308284500 573154506 /nfs/dbraw/zinc/15/45/06/573154506.db2.gz YIPKFIRFLPTIFN-UWVGGRQHSA-N 0 0 175.235 1.041 10 30 ADEERN C[C@@](O)(C=O)CCC1CC1 235723281 573154562 /nfs/dbraw/zinc/15/45/62/573154562.db2.gz HTBMYWIKAJABSN-QMMMGPOBSA-N 0 0 142.198 1.127 10 30 ADEERN N#CCC1(C2CCCC2)OCCO1 115031139 573154803 /nfs/dbraw/zinc/15/48/03/573154803.db2.gz BRHCLQBUZCFWOY-UHFFFAOYSA-N 0 0 181.235 1.833 10 30 ADEERN N#Cc1cnc(C2CC2)cn1 259918644 573154694 /nfs/dbraw/zinc/15/46/94/573154694.db2.gz ZQYYOCLPPZQUEV-UHFFFAOYSA-N 0 0 145.165 1.226 10 30 ADEERN C#C[C@@H](C)OC(=O)C(C)(C)COC 308281909 573154777 /nfs/dbraw/zinc/15/47/77/573154777.db2.gz YFAPELFQYJKHRS-MRVPVSSYSA-N 0 0 184.235 1.224 10 30 ADEERN C=CCCCC(=O)N[C@@H](C)[C@@H](C)O 308283060 573154794 /nfs/dbraw/zinc/15/47/94/573154794.db2.gz XTKSTTOEEYNMFT-DTWKUNHWSA-N 0 0 185.267 1.228 10 30 ADEERN Cc1cccnc1[C@@H](N)CC#N 104668666 573154798 /nfs/dbraw/zinc/15/47/98/573154798.db2.gz UUMVTGXWMXWJQN-QMMMGPOBSA-N 0 0 161.208 1.304 10 30 ADEERN COCCC[C@H]1OC[C@H](CC#N)O1 258552606 573154849 /nfs/dbraw/zinc/15/48/49/573154849.db2.gz HZGRUMDOIPHTDV-IUCAKERBSA-N 0 0 185.223 1.068 10 30 ADEERN CC[C@H](C)[C@H](C#N)CO 238293913 573154968 /nfs/dbraw/zinc/15/49/68/573154968.db2.gz ASKQHNGMMZWOIX-NKWVEPMBSA-N 0 0 127.187 1.165 10 30 ADEERN C=CC[C@H]([NH3+])C(=O)NC[C@@H](C)C(C)C 128869449 573154974 /nfs/dbraw/zinc/15/49/74/573154974.db2.gz XMICIQAKCNHWNU-ZJUUUORDSA-N 0 0 198.310 1.298 10 30 ADEERN C#C[C@H](C)NC[C@@H](C#N)CCC#N 308284504 573154986 /nfs/dbraw/zinc/15/49/86/573154986.db2.gz YIPKFIRFLPTIFN-VHSXEESVSA-N 0 0 175.235 1.041 10 30 ADEERN C=CC[C@@H]([NH3+])C(=O)NC[C@H](C)C(C)C 128868768 573155047 /nfs/dbraw/zinc/15/50/47/573155047.db2.gz XMICIQAKCNHWNU-VHSXEESVSA-N 0 0 198.310 1.298 10 30 ADEERN C#C[C@@H](N[C@H](C#N)CC)C(C)(C)C 308506390 573155063 /nfs/dbraw/zinc/15/50/63/573155063.db2.gz ZHTLFBYBRQEEEH-VHSXEESVSA-N 0 0 178.279 1.926 10 30 ADEERN C[C@@H]1OCCC1=NN[C@H](C)C(F)F 308282300 573155075 /nfs/dbraw/zinc/15/50/75/573155075.db2.gz XLXUXTYWTHWUKP-RITPCOANSA-N 0 0 192.209 1.394 10 30 ADEERN C[C@@H](C1CC1)[N@H+](CCC#N)CC(=O)[O-] 308505509 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573166266 /nfs/dbraw/zinc/16/62/66/573166266.db2.gz CTZBBJWOHSVEIB-GXSJLCMTSA-N 0 0 199.294 1.740 10 30 ADEERN C=CCN(C)C(=O)NO[C@@H](C)CC 308289716 573166282 /nfs/dbraw/zinc/16/62/82/573166282.db2.gz GIMBNLMWVCSJSR-QMMMGPOBSA-N 0 0 186.255 1.544 10 30 ADEERN C#CC[C@@H](OC(=O)CSC)C1CC1 308289932 573166319 /nfs/dbraw/zinc/16/63/19/573166319.db2.gz DECCBNRCEIFCSP-SECBINFHSA-N 0 0 198.287 1.695 10 30 ADEERN Cc1nc([C@@H](N)CC#N)cs1 104675267 573167113 /nfs/dbraw/zinc/16/71/13/573167113.db2.gz LZJZEKMGKMVPKT-LURJTMIESA-N 0 0 167.237 1.365 10 30 ADEERN C=C[C@H](C)OC(=O)CC[C@H](C)OC 308289907 573166952 /nfs/dbraw/zinc/16/69/52/573166952.db2.gz DCOQLACLTLJJGQ-IUCAKERBSA-N 0 0 186.251 1.919 10 30 ADEERN C#CCCNC(=O)CC[C@@H](C)CC 308284928 573166973 /nfs/dbraw/zinc/16/69/73/573166973.db2.gz CZCZGZYRWYRSIJ-JTQLQIEISA-N 0 0 181.279 1.952 10 30 ADEERN C#CCC(=O)C(CC)(CC)OC 159366056 573167007 /nfs/dbraw/zinc/16/70/07/573167007.db2.gz NRWYELHAWFGWQT-UHFFFAOYSA-N 0 0 168.236 1.784 10 30 ADEERN 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/nfs/dbraw/zinc/16/75/58/573167558.db2.gz ROTUAKFKAXZWOK-QMMMGPOBSA-N 0 0 150.177 1.402 10 30 ADEERN C#CCC(=O)[C@@](C)(CC)OCC 159331911 573167562 /nfs/dbraw/zinc/16/75/62/573167562.db2.gz HVZRJDYWUOZDSG-SNVBAGLBSA-N 0 0 168.236 1.784 10 30 ADEERN C=C(C(C)=O)[C@H](O)[C@@H](C)CC 238298878 573167576 /nfs/dbraw/zinc/16/75/76/573167576.db2.gz BETHIDVPJFKDGM-IMTBSYHQSA-N 0 0 156.225 1.539 10 30 ADEERN CC(=O)CCNc1cccc(C#N)c1 258561892 573167593 /nfs/dbraw/zinc/16/75/93/573167593.db2.gz BWRGQUGXJMAJNN-UHFFFAOYSA-N 0 0 188.230 1.949 10 30 ADEERN CC[C@H]1CN(C(C)(C)C#N)C(=O)N1C 259354904 573167608 /nfs/dbraw/zinc/16/76/08/573167608.db2.gz IKTKZINQIDTJGR-QMMMGPOBSA-N 0 0 195.266 1.435 10 30 ADEERN N#CCCCNn1cccc1 85830644 573167610 /nfs/dbraw/zinc/16/76/10/573167610.db2.gz XNFFSJRJAXDTNX-UHFFFAOYSA-N 0 0 149.197 1.335 10 30 ADEERN C#Cc1ccc2c(c1)OCCN2C 238303352 573167615 /nfs/dbraw/zinc/16/76/15/573167615.db2.gz AQKCMMLRBXFSAX-UHFFFAOYSA-N 0 0 173.215 1.497 10 30 ADEERN CC[C@@](C)(O)C[C@@H](C)C=O 238298536 573167641 /nfs/dbraw/zinc/16/76/41/573167641.db2.gz GCYVASIZCZDKQD-HTQZYQBOSA-N 0 0 144.214 1.373 10 30 ADEERN N#C[C@]1(CCCCO)CCCCC1=O 308511520 573167654 /nfs/dbraw/zinc/16/76/54/573167654.db2.gz CIWPYOOEHNVIBP-LLVKDONJSA-N 0 0 195.262 1.802 10 30 ADEERN CSCCC(=O)OC1(C#N)CCC1 308289281 573167684 /nfs/dbraw/zinc/16/76/84/573167684.db2.gz CQRQDVSJWDCMRA-UHFFFAOYSA-N 0 0 199.275 1.729 10 30 ADEERN C=C[C@H](C)OC(=O)[C@H](O)C(C)(C)C 308286088 573167694 /nfs/dbraw/zinc/16/76/94/573167694.db2.gz ZCGWCFBNAJCORJ-YUMQZZPRSA-N 0 0 186.251 1.511 10 30 ADEERN C[C@@H]1CC[C@@H](NC(=O)CCC=O)C1 308289100 573167700 /nfs/dbraw/zinc/16/77/00/573167700.db2.gz GAKOWFRTOGRCCM-RKDXNWHRSA-N 0 0 183.251 1.270 10 30 ADEERN CCCN(CC#N)[C@@H](C)C(=O)OCC 49954997 573167708 /nfs/dbraw/zinc/16/77/08/573167708.db2.gz GQANELQQFWEOJG-VIFPVBQESA-N 0 0 198.266 1.174 10 30 ADEERN C=C(C)CCON=C(N)[C@H](C)OC 308300551 573167723 /nfs/dbraw/zinc/16/77/23/573167723.db2.gz KHVNCFRIIWEUBS-QMMMGPOBSA-N 0 0 186.255 1.276 10 30 ADEERN CNN=Cc1csc(C(C)(C)C)n1 308286044 573167750 /nfs/dbraw/zinc/16/77/50/573167750.db2.gz BXXLNGNIORJRCN-UHFFFAOYSA-N 0 0 197.307 1.994 10 30 ADEERN CC[C@@H](C#N)Nn1cccc1 85830403 573167761 /nfs/dbraw/zinc/16/77/61/573167761.db2.gz IGUQZVXUDMOWQV-QMMMGPOBSA-N 0 0 149.197 1.334 10 30 ADEERN N#C[C@H]1CCC[C@H]1Nn1cccc1 85830805 573167903 /nfs/dbraw/zinc/16/79/03/573167903.db2.gz OVPZOMXYQCOCGB-NXEZZACHSA-N 0 0 175.235 1.724 10 30 ADEERN COc1ccc(CC(C)=O)c(C#N)c1 306554902 573167905 /nfs/dbraw/zinc/16/79/05/573167905.db2.gz CJIXSPFGQWTSSG-UHFFFAOYSA-N 0 0 189.214 1.698 10 30 ADEERN C/C=C/CN(CCC#N)CCC#N 308285967 573168101 /nfs/dbraw/zinc/16/81/01/573168101.db2.gz DLGUPBFQZSYHBU-NSCUHMNNSA-N 0 0 177.251 1.692 10 30 ADEERN C#C[C@@H](CC)C(C)=O 238298524 573167923 /nfs/dbraw/zinc/16/79/23/573167923.db2.gz AVWIFCNBGMVSDH-ZETCQYMHSA-N 0 0 110.156 1.235 10 30 ADEERN N#CCCCN[C@@H](CO)c1ccco1 308512896 573167931 /nfs/dbraw/zinc/16/79/31/573167931.db2.gz LBMPHJTXXVFQKW-VIFPVBQESA-N 0 0 194.234 1.206 10 30 ADEERN C[C@@H](O)[C@@H](C#N)c1ccccc1 115225838 573167934 /nfs/dbraw/zinc/16/79/34/573167934.db2.gz JPXOOJUJPLVKBA-PSASIEDQSA-N 0 0 161.204 1.675 10 30 ADEERN C=CCCCCNC(=O)C(=O)OCC 308512202 573167951 /nfs/dbraw/zinc/16/79/51/573167951.db2.gz SQDBLLVKUBJSPP-UHFFFAOYSA-N 0 0 199.250 1.022 10 30 ADEERN COCCN[C@H](C#N)[C@H](C)C(C)C 308289227 573167969 /nfs/dbraw/zinc/16/79/69/573167969.db2.gz DIASQFAEFNYHGR-NXEZZACHSA-N 0 0 184.283 1.407 10 30 ADEERN CC#C[C@H](O)[C@@H](C)CC 238298835 573167976 /nfs/dbraw/zinc/16/79/76/573167976.db2.gz AKPJQXFKNIJYBG-YUMQZZPRSA-N 0 0 126.199 1.417 10 30 ADEERN C[C@H]1CC[C@H](NC(=O)CCC=O)C1 308289099 573167983 /nfs/dbraw/zinc/16/79/83/573167983.db2.gz GAKOWFRTOGRCCM-IUCAKERBSA-N 0 0 183.251 1.270 10 30 ADEERN CCOC(=O)c1cnc(C)cc1C#N 306552871 573167989 /nfs/dbraw/zinc/16/79/89/573167989.db2.gz AXEHACOERKEMDW-UHFFFAOYSA-N 0 0 190.202 1.438 10 30 ADEERN CC(C)[C@@H](C)CNCC#N 82737874 573167994 /nfs/dbraw/zinc/16/79/94/573167994.db2.gz DGWAJAPPCKQAOB-QMMMGPOBSA-N 0 0 140.230 1.392 10 30 ADEERN CC[C@@H]1CCC(OC)=CC1=O 238303663 573169389 /nfs/dbraw/zinc/16/93/89/573169389.db2.gz XYZJFEIQRQBVCI-SSDOTTSWSA-N 0 0 154.209 1.906 10 30 ADEERN C[C@@H](CC#N)Nn1cccc1 85830863 573168352 /nfs/dbraw/zinc/16/83/52/573168352.db2.gz OIZGPFADEUDKDF-QMMMGPOBSA-N 0 0 149.197 1.334 10 30 ADEERN CNC(=S)S[C@H](C)[C@@H](C)C=O 238303559 573168358 /nfs/dbraw/zinc/16/83/58/573168358.db2.gz OUJLMDVTSQBNKX-NTSWFWBYSA-N 0 0 191.321 1.447 10 30 ADEERN CNC(=S)S[C@H](C)/C(C)=N/O 238303539 573168369 /nfs/dbraw/zinc/16/83/69/573168369.db2.gz BFKADXNSMFDLNL-XMRNDYPQSA-N 0 0 192.309 1.463 10 30 ADEERN CCOc1cc(C#N)ccc1NN 306554561 573168456 /nfs/dbraw/zinc/16/84/56/573168456.db2.gz HCYOLNSZGDQWIL-UHFFFAOYSA-N 0 0 177.207 1.243 10 30 ADEERN CC/C=C\C[C@@H](F)C=O 211669520 573168538 /nfs/dbraw/zinc/16/85/38/573168538.db2.gz APMSSZUQJYLZMC-KFOINNEUSA-N 0 0 130.162 1.880 10 30 ADEERN C[C@H](CC#N)Nn1cccc1 85830865 573168545 /nfs/dbraw/zinc/16/85/45/573168545.db2.gz OIZGPFADEUDKDF-MRVPVSSYSA-N 0 0 149.197 1.334 10 30 ADEERN COc1cc(O)ccc1CCC=O 258062613 573168587 /nfs/dbraw/zinc/16/85/87/573168587.db2.gz SUNYEAYHWCKSQO-UHFFFAOYSA-N 0 0 180.203 1.532 10 30 ADEERN C#CC[C@](O)(/C=C/Cl)CC 238298626 573168597 /nfs/dbraw/zinc/16/85/97/573168597.db2.gz RLPZBYAMHLTEPQ-CZEYKFRCSA-N 0 0 158.628 1.903 10 30 ADEERN CC(C)(C)C1(CC#N)COC1 259354840 573168619 /nfs/dbraw/zinc/16/86/19/573168619.db2.gz UIIYAKJGMCRCBN-UHFFFAOYSA-N 0 0 153.225 1.963 10 30 ADEERN N#C[C@H]1CCC[C@@H]1Nn1cccc1 85830807 573168637 /nfs/dbraw/zinc/16/86/37/573168637.db2.gz OVPZOMXYQCOCGB-ZJUUUORDSA-N 0 0 175.235 1.724 10 30 ADEERN C#CCONC(=O)[C@@H]1C[C@]1(C)CC 308285992 573168646 /nfs/dbraw/zinc/16/86/46/573168646.db2.gz AWLSZYHLGDEVAX-WPRPVWTQSA-N 0 0 181.235 1.104 10 30 ADEERN C=C(COC(C)C)C(=O)[C@@H]1C[C@@H]1OC 689927986 573168665 /nfs/dbraw/zinc/16/86/65/573168665.db2.gz XYBOWUKEXXMRMU-ZJUUUORDSA-N 0 0 198.262 1.572 10 30 ADEERN COc1cccnc1[C@@H](N)CC#N 104674271 573168663 /nfs/dbraw/zinc/16/86/63/573168663.db2.gz SGTNPHBBVFWOGN-ZETCQYMHSA-N 0 0 177.207 1.004 10 30 ADEERN N#C[C@@]1(CCCCO)CCCCC1=O 308511522 573168683 /nfs/dbraw/zinc/16/86/83/573168683.db2.gz CIWPYOOEHNVIBP-NSHDSACASA-N 0 0 195.262 1.802 10 30 ADEERN CC(=O)c1ccn(CC#N)c1 85832745 573168743 /nfs/dbraw/zinc/16/87/43/573168743.db2.gz SNPQDONXVRBOAK-UHFFFAOYSA-N 0 0 148.165 1.214 10 30 ADEERN C[C@H](O)[C@H](C#N)c1ccccc1 115225843 573168759 /nfs/dbraw/zinc/16/87/59/573168759.db2.gz JPXOOJUJPLVKBA-WPRPVWTQSA-N 0 0 161.204 1.675 10 30 ADEERN C[C@@H](O)c1cccn1CC#N 85833330 573168819 /nfs/dbraw/zinc/16/88/19/573168819.db2.gz LPQUBYORSBYLEM-SSDOTTSWSA-N 0 0 150.181 1.065 10 30 ADEERN CCC[C@@]1(C)OC[C@H](CC#N)O1 258567306 573168912 /nfs/dbraw/zinc/16/89/12/573168912.db2.gz IPGKOIPPDVNPOP-IUCAKERBSA-N 0 0 169.224 1.832 10 30 ADEERN C=C(C)CCON=C(N)[C@@H](C)OC 308300549 573168917 /nfs/dbraw/zinc/16/89/17/573168917.db2.gz KHVNCFRIIWEUBS-MRVPVSSYSA-N 0 0 186.255 1.276 10 30 ADEERN C=C(COC(C)C)C(=O)[C@H]1C[C@@H]1OC 689927960 573168933 /nfs/dbraw/zinc/16/89/33/573168933.db2.gz XYBOWUKEXXMRMU-UWVGGRQHSA-N 0 0 198.262 1.572 10 30 ADEERN C=CC[N@H+](C1CCCC1)[C@@H](C)C(=O)[O-] 308513201 573168934 /nfs/dbraw/zinc/16/89/34/573168934.db2.gz LQQGFKCYFNDPKU-VIFPVBQESA-N 0 0 197.278 1.890 10 30 ADEERN N#Cc1cnn(CC[C@H]2CCOC2)c1 306560435 573168944 /nfs/dbraw/zinc/16/89/44/573168944.db2.gz BBNZKVNWAXTBQU-VIFPVBQESA-N 0 0 191.234 1.181 10 30 ADEERN C#CCONC(=O)[C@@H](C)[C@@H](C)CC 308289773 573168977 /nfs/dbraw/zinc/16/89/77/573168977.db2.gz GKYMGSYPBNXMAM-IUCAKERBSA-N 0 0 183.251 1.350 10 30 ADEERN CC[C@]1(C)C[C@H]1C(=O)O[C@@H](C)C#N 308289357 573168984 /nfs/dbraw/zinc/16/89/84/573168984.db2.gz GCCGVLBDZCFDJO-OYNCUSHFSA-N 0 0 181.235 1.878 10 30 ADEERN CC[C@@](C)(O)C[C@H](C)C=O 238298595 573169027 /nfs/dbraw/zinc/16/90/27/573169027.db2.gz GCYVASIZCZDKQD-JGVFFNPUSA-N 0 0 144.214 1.373 10 30 ADEERN CC[C@]1(C)CC(C)=C(C(C)=O)C(=O)N1 238303429 573169062 /nfs/dbraw/zinc/16/90/62/573169062.db2.gz OOTPGQOPJQGLKO-LLVKDONJSA-N 0 0 195.262 1.581 10 30 ADEERN CCC(CC)N=Nc1ccnn1C 308290130 573169085 /nfs/dbraw/zinc/16/90/85/573169085.db2.gz GPQBPIFAIQHQQG-UHFFFAOYSA-N 0 0 180.255 1.430 10 30 ADEERN CNC(=S)S[C@H](C)[C@H](C)C=O 238303571 573169409 /nfs/dbraw/zinc/16/94/09/573169409.db2.gz OUJLMDVTSQBNKX-PHDIDXHHSA-N 0 0 191.321 1.447 10 30 ADEERN C[C@H](O)c1cccn1CC#N 85833327 573169123 /nfs/dbraw/zinc/16/91/23/573169123.db2.gz LPQUBYORSBYLEM-ZETCQYMHSA-N 0 0 150.181 1.065 10 30 ADEERN CC(=O)Cc1cc(C#N)ccc1CO 306560362 573169376 /nfs/dbraw/zinc/16/93/76/573169376.db2.gz MHANZIJIULGVEE-UHFFFAOYSA-N 0 0 189.214 1.182 10 30 ADEERN CC[C@H]1[C@@H](C=O)[C@H](C)C[C@H]1O 238298754 573169191 /nfs/dbraw/zinc/16/91/91/573169191.db2.gz NHASEHCJIXTFRE-RYPBNFRJSA-N 0 0 156.225 1.228 10 30 ADEERN C=C[C@@H]1NC(=O)CC[C@H]1CC 238303275 573169197 /nfs/dbraw/zinc/16/91/97/573169197.db2.gz NTRCPTRGLGEVEN-SFYZADRCSA-N 0 0 153.225 1.477 10 30 ADEERN N#CCNC[C@H]1C[C@@H]1c1ccccc1 308512441 573169216 /nfs/dbraw/zinc/16/92/16/573169216.db2.gz KTTWELKXKNNCHH-VXGBXAGGSA-N 0 0 186.258 1.903 10 30 ADEERN CNC(=S)S[C@@H](C)/C(C)=N/O 238303483 573169236 /nfs/dbraw/zinc/16/92/36/573169236.db2.gz BFKADXNSMFDLNL-YEXRNYGCSA-N 0 0 192.309 1.463 10 30 ADEERN N#CCCCN[C@H](CO)c1ccco1 308512895 573169277 /nfs/dbraw/zinc/16/92/77/573169277.db2.gz LBMPHJTXXVFQKW-SECBINFHSA-N 0 0 194.234 1.206 10 30 ADEERN CSc1cccc(NN)c1C#N 306553770 573169283 /nfs/dbraw/zinc/16/92/83/573169283.db2.gz GZEPIEHRBHHGLK-UHFFFAOYSA-N 0 0 179.248 1.566 10 30 ADEERN C[C@H](C#N)CNn1cccc1 85830712 573169321 /nfs/dbraw/zinc/16/93/21/573169321.db2.gz RGIIJAAKYQTYAT-MRVPVSSYSA-N 0 0 149.197 1.191 10 30 ADEERN O=S(=O)(CS)C1CCCCC1 259351922 573169335 /nfs/dbraw/zinc/16/93/35/573169335.db2.gz YVPQIRATFSAXBH-UHFFFAOYSA-N 0 0 194.321 1.621 10 30 ADEERN C=C([C@@H](O)CC)C(C)(C)O 238303147 573169578 /nfs/dbraw/zinc/16/95/78/573169578.db2.gz VTHRNUINXNQBGP-ZETCQYMHSA-N 0 0 144.214 1.084 10 30 ADEERN C[C@@H]1C(=O)C=C[C@H]1C 115164493 573169642 /nfs/dbraw/zinc/16/96/42/573169642.db2.gz BZVMUEZSBHAIJA-RITPCOANSA-N 0 0 110.156 1.398 10 30 ADEERN C[C@@H]1C[C@@H]1COC(=O)CCCC#N 308290788 573169643 /nfs/dbraw/zinc/16/96/43/573169643.db2.gz GYIYEZZUEJNLIC-RKDXNWHRSA-N 0 0 181.235 1.879 10 30 ADEERN C=CC(=O)[C@@](C)(CC)OCC 159338636 573169652 /nfs/dbraw/zinc/16/96/52/573169652.db2.gz QCRQNVGCPBMNMS-SECBINFHSA-N 0 0 156.225 1.947 10 30 ADEERN CCC[C@@]1(C)OC[C@@H](CC#N)O1 258567304 573169687 /nfs/dbraw/zinc/16/96/87/573169687.db2.gz IPGKOIPPDVNPOP-BDAKNGLRSA-N 0 0 169.224 1.832 10 30 ADEERN Cc1ccc(C)n1NC[C@H](C)C#N 85831231 573169809 /nfs/dbraw/zinc/16/98/09/573169809.db2.gz PTVMRXOXPSBFIB-MRVPVSSYSA-N 0 0 177.251 1.808 10 30 ADEERN CCCCN1C(=O)OCC[C@@H]1C#N 259350924 573170194 /nfs/dbraw/zinc/17/01/94/573170194.db2.gz OMEBKTPMISVZAH-MRVPVSSYSA-N 0 0 182.223 1.521 10 30 ADEERN N#Cc1nccnc1Nn1cccc1 85832131 573169996 /nfs/dbraw/zinc/16/99/96/573169996.db2.gz DQEHKFFCALOJGF-UHFFFAOYSA-N 0 0 185.190 1.025 10 30 ADEERN C[C@H]1C=CC(=O)C1 115169287 573169997 /nfs/dbraw/zinc/16/99/97/573169997.db2.gz POXLZMAYYAQOLM-YFKPBYRVSA-N 0 0 96.129 1.152 10 30 ADEERN O=C1C=CN[C@@H](c2cccc(F)c2)C1 115228402 573170049 /nfs/dbraw/zinc/17/00/49/573170049.db2.gz VWDAQGIRRPOSHH-LLVKDONJSA-N 0 0 191.205 1.943 10 30 ADEERN CC[C@@H](C#N)Nn1c(C)ccc1C 85831056 573170058 /nfs/dbraw/zinc/17/00/58/573170058.db2.gz FWJFTZWMDSTWRB-JTQLQIEISA-N 0 0 177.251 1.951 10 30 ADEERN C=CCC(C)(C)C(=O)OC1COC1 308291555 573170085 /nfs/dbraw/zinc/17/00/85/573170085.db2.gz JQNIVENMJXPTGL-UHFFFAOYSA-N 0 0 184.235 1.531 10 30 ADEERN Cc1ccsc1[C@@H](N)C=O 259351398 573170088 /nfs/dbraw/zinc/17/00/88/573170088.db2.gz LZDHDAANQUVIAZ-LURJTMIESA-N 0 0 155.222 1.255 10 30 ADEERN O=C1C=CN[C@H](c2cccc(F)c2)C1 115228399 573170102 /nfs/dbraw/zinc/17/01/02/573170102.db2.gz VWDAQGIRRPOSHH-NSHDSACASA-N 0 0 191.205 1.943 10 30 ADEERN Cn1ncc2cc(CCC=O)ccc21 257958201 573170025 /nfs/dbraw/zinc/17/00/25/573170025.db2.gz BPANOTSDGIUGOY-UHFFFAOYSA-N 0 0 188.230 1.705 10 30 ADEERN CCOC(C)(C)[C@H]1OC=CC1=O 238303604 573170029 /nfs/dbraw/zinc/17/00/29/573170029.db2.gz JTQMZPTUTHEOJL-QMMMGPOBSA-N 0 0 170.208 1.283 10 30 ADEERN C[C@@H](O)[C@H](C#N)c1ccccc1 115225841 573170259 /nfs/dbraw/zinc/17/02/59/573170259.db2.gz JPXOOJUJPLVKBA-SCZZXKLOSA-N 0 0 161.204 1.675 10 30 ADEERN C[C@@H](C#N)CNn1cccc1 85830714 573170266 /nfs/dbraw/zinc/17/02/66/573170266.db2.gz RGIIJAAKYQTYAT-QMMMGPOBSA-N 0 0 149.197 1.191 10 30 ADEERN CC[C@](O)(CC=O)c1ccccc1 159353390 573170271 /nfs/dbraw/zinc/17/02/71/573170271.db2.gz HRUXBOBXYMRBIE-NSHDSACASA-N 0 0 178.231 1.873 10 30 ADEERN CCCCOc1n[nH]c(N)c1C#N 19257373 573170332 /nfs/dbraw/zinc/17/03/32/573170332.db2.gz HLLQECCTEOYBCV-UHFFFAOYSA-N 0 0 180.211 1.042 10 30 ADEERN C[C@@H](C#N)CC(=O)NCCCCF 308291110 573170390 /nfs/dbraw/zinc/17/03/90/573170390.db2.gz IOZIZXDJYSDJJO-MRVPVSSYSA-N 0 0 186.230 1.402 10 30 ADEERN Cc1ccc(C)n1N[C@@H](C)C#N 85831292 573170393 /nfs/dbraw/zinc/17/03/93/573170393.db2.gz XOOOZSRBZRCYRK-ZETCQYMHSA-N 0 0 163.224 1.561 10 30 ADEERN C=C(OC)C(=C)[C@@H](O)CC 238303061 573170426 /nfs/dbraw/zinc/17/04/26/573170426.db2.gz NQESSIGPENKQQF-QMMMGPOBSA-N 0 0 142.198 1.474 10 30 ADEERN CC[C@H](C)CNc1ncncc1C#N 306559795 573170444 /nfs/dbraw/zinc/17/04/44/573170444.db2.gz QLVHVPLLGQEHTJ-QMMMGPOBSA-N 0 0 190.250 1.806 10 30 ADEERN C=C[C@H]1NC(=O)CC[C@H]1CC 238303250 573170459 /nfs/dbraw/zinc/17/04/59/573170459.db2.gz NTRCPTRGLGEVEN-HTQZYQBOSA-N 0 0 153.225 1.477 10 30 ADEERN CC[C@@H]1CCC(=O)[C@H](CC=O)C1 238303434 573170475 /nfs/dbraw/zinc/17/04/75/573170475.db2.gz OKBCOAZDUBOVOW-RKDXNWHRSA-N 0 0 168.236 1.971 10 30 ADEERN Cc1ccc(C)n1N[C@H](C)C#N 85831294 573170480 /nfs/dbraw/zinc/17/04/80/573170480.db2.gz XOOOZSRBZRCYRK-SSDOTTSWSA-N 0 0 163.224 1.561 10 30 ADEERN C[C@@H](CC=O)c1ccc2n[nH]nc2c1 257958142 573170487 /nfs/dbraw/zinc/17/04/87/573170487.db2.gz BMRATTQUDYUSGP-ZETCQYMHSA-N 0 0 189.218 1.650 10 30 ADEERN O=C1C=CN[C@@H](c2ccc(F)cc2)C1 115226979 573170490 /nfs/dbraw/zinc/17/04/90/573170490.db2.gz GMGITPZOHWRJCK-LLVKDONJSA-N 0 0 191.205 1.943 10 30 ADEERN CCCN=CC(=CNCCC)[N+](=O)[O-] 308291891 573170509 /nfs/dbraw/zinc/17/05/09/573170509.db2.gz KOEVZHUPTFLBML-JLUCNAMBSA-N 0 0 199.254 1.585 10 30 ADEERN Cc1ccc(C)n1NCC#N 85831125 573170519 /nfs/dbraw/zinc/17/05/19/573170519.db2.gz KGEKVRWJVYCCSS-UHFFFAOYSA-N 0 0 149.197 1.172 10 30 ADEERN CNC(=S)SC[C@H](C)C=O 238303386 573170573 /nfs/dbraw/zinc/17/05/73/573170573.db2.gz UVIDTCHZBWVAJP-RXMQYKEDSA-N 0 0 177.294 1.059 10 30 ADEERN N#Cc1ncn(-c2ccccc2)n1 225521008 573170575 /nfs/dbraw/zinc/17/05/75/573170575.db2.gz QSVXGNUEHUKUDT-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN CCOC[C@@H](C)N(C)C[C@H](C)C#N 308291301 573170580 /nfs/dbraw/zinc/17/05/80/573170580.db2.gz FCVBGSGBTOYFCZ-NXEZZACHSA-N 0 0 184.283 1.503 10 30 ADEERN CNC(=S)SCCC#N 238303227 573170617 /nfs/dbraw/zinc/17/06/17/573170617.db2.gz LPRLVQBYISNGCW-UHFFFAOYSA-N 0 0 160.267 1.138 10 30 ADEERN C#CCN[C@@H](c1nc(C)no1)C(C)C 308508397 573170687 /nfs/dbraw/zinc/17/06/87/573170687.db2.gz JRJLDZPPMULZCG-SECBINFHSA-N 0 0 193.250 1.298 10 30 ADEERN N#C[C@@H]1CCC[C@H]1Nn1cccc1 85830808 573170703 /nfs/dbraw/zinc/17/07/03/573170703.db2.gz OVPZOMXYQCOCGB-VHSXEESVSA-N 0 0 175.235 1.724 10 30 ADEERN CC1(C=NO[C@H]2CCOC2)CCC1 308290500 573171011 /nfs/dbraw/zinc/17/10/11/573171011.db2.gz GUKWQADAASEOMI-VIFPVBQESA-N 0 0 183.251 1.968 10 30 ADEERN COc1cccc2c1[C@H](CC=O)CO2 258237780 573171249 /nfs/dbraw/zinc/17/12/49/573171249.db2.gz WXDGZFDXACPUAF-MRVPVSSYSA-N 0 0 192.214 1.760 10 30 ADEERN CNC(=O)SC(C)(C)/C=N/O 238303420 573171644 /nfs/dbraw/zinc/17/16/44/573171644.db2.gz ZSSZJWXOMXMGOY-XBXARRHUSA-N 0 0 176.241 1.298 10 30 ADEERN COCC(=O)O[C@H](C#N)C(C)(C)C 308291653 573170953 /nfs/dbraw/zinc/17/09/53/573170953.db2.gz FKMWZISCERJTOB-SSDOTTSWSA-N 0 0 185.223 1.114 10 30 ADEERN CC[C@H](O)C#Cc1ccccc1OC 238302919 573170963 /nfs/dbraw/zinc/17/09/63/573170963.db2.gz SWOXWRJDOKSDAL-NSHDSACASA-N 0 0 190.242 1.818 10 30 ADEERN CNC(=S)SC[C@@H](C)C=O 238303346 573171006 /nfs/dbraw/zinc/17/10/06/573171006.db2.gz UVIDTCHZBWVAJP-YFKPBYRVSA-N 0 0 177.294 1.059 10 30 ADEERN CCN(C[C@@H](C#N)C(F)(F)F)OC 308290816 573171014 /nfs/dbraw/zinc/17/10/14/573171014.db2.gz DSLOOCKEGZCPKR-ZCFIWIBFSA-N 0 0 196.172 1.572 10 30 ADEERN C[C@H](C#N)CC(=O)NCCCCF 308291111 573171040 /nfs/dbraw/zinc/17/10/40/573171040.db2.gz IOZIZXDJYSDJJO-QMMMGPOBSA-N 0 0 186.230 1.402 10 30 ADEERN CC[C@H](O)C#Cc1ccsc1 238302949 573171068 /nfs/dbraw/zinc/17/10/68/573171068.db2.gz DRZSDWDIZUPZPJ-VIFPVBQESA-N 0 0 166.245 1.871 10 30 ADEERN N#CC[C@@H](N)c1cc(CO)ccc1F 104676490 573171082 /nfs/dbraw/zinc/17/10/82/573171082.db2.gz WCFVABKEULEXBJ-SNVBAGLBSA-N 0 0 194.209 1.231 10 30 ADEERN CCOC(C)(C)[C@@H](C)C=O 238303355 573171130 /nfs/dbraw/zinc/17/11/30/573171130.db2.gz SMCRUAASLIOVHJ-ZETCQYMHSA-N 0 0 144.214 1.637 10 30 ADEERN CNC(=S)S[C@@H](C)[C@@H](C)C=O 238303517 573171171 /nfs/dbraw/zinc/17/11/71/573171171.db2.gz OUJLMDVTSQBNKX-WDSKDSINSA-N 0 0 191.321 1.447 10 30 ADEERN CNC(=O)ON=C1CCSCC1 238298625 573171280 /nfs/dbraw/zinc/17/12/80/573171280.db2.gz OAPGKAYPRGSSRE-UHFFFAOYSA-N 0 0 188.252 1.225 10 30 ADEERN C#C[C@H](C)NC(=O)C[C@@H](CC)SC 308291409 573171289 /nfs/dbraw/zinc/17/12/89/573171289.db2.gz HIFGLJUWLHMQMF-DTWKUNHWSA-N 0 0 199.319 1.656 10 30 ADEERN CNC(=S)S[C@H](C)CC=O 238303548 573171427 /nfs/dbraw/zinc/17/14/27/573171427.db2.gz WGPSQCJRSSGHGG-RXMQYKEDSA-N 0 0 177.294 1.201 10 30 ADEERN CNC(=S)S[C@@H](C)[C@H](C)C=O 238303527 573171448 /nfs/dbraw/zinc/17/14/48/573171448.db2.gz OUJLMDVTSQBNKX-RITPCOANSA-N 0 0 191.321 1.447 10 30 ADEERN CC[C@@H](C#N)N(C)CC(C)(C)OC 308290970 573171477 /nfs/dbraw/zinc/17/14/77/573171477.db2.gz GYUIEIKFKQMMJZ-VIFPVBQESA-N 0 0 184.283 1.645 10 30 ADEERN C#CC(C)(C)NCC1(C#N)CC1 642857692 573171486 /nfs/dbraw/zinc/17/14/86/573171486.db2.gz AAVQANRTRGPVML-UHFFFAOYSA-N 0 0 162.236 1.292 10 30 ADEERN CC[C@@H](O)c1ccn(CC#N)c1 85838960 573171582 /nfs/dbraw/zinc/17/15/82/573171582.db2.gz LAENBRNPLDOANH-SECBINFHSA-N 0 0 164.208 1.455 10 30 ADEERN CCOC[C@H](C)N(C)C[C@H](C)C#N 308291304 573171583 /nfs/dbraw/zinc/17/15/83/573171583.db2.gz FCVBGSGBTOYFCZ-ZJUUUORDSA-N 0 0 184.283 1.503 10 30 ADEERN N#CCn1ccc([C@H](O)C2CC2)c1 85844910 573171613 /nfs/dbraw/zinc/17/16/13/573171613.db2.gz RPIRSORNQYMQRS-SNVBAGLBSA-N 0 0 176.219 1.455 10 30 ADEERN C#C[C@H](C)N(C)C(=O)[C@@H](C)CSC 308291600 573171633 /nfs/dbraw/zinc/17/16/33/573171633.db2.gz FGEOHHVFIPZGKJ-IUCAKERBSA-N 0 0 199.319 1.466 10 30 ADEERN C#C/C=C(\C)[C@@H](O)CC 238302965 573171663 /nfs/dbraw/zinc/17/16/63/573171663.db2.gz LFSRZOZRXVDUGA-CZEYKFRCSA-N 0 0 124.183 1.337 10 30 ADEERN CC1(C=NO[C@@H]2CCOC2)CCC1 308290499 573171714 /nfs/dbraw/zinc/17/17/14/573171714.db2.gz GUKWQADAASEOMI-SECBINFHSA-N 0 0 183.251 1.968 10 30 ADEERN CCC(C)(C)NC(=O)C[C@H](C)C#N 308291403 573171723 /nfs/dbraw/zinc/17/17/23/573171723.db2.gz HHSZZIBKGWMOCB-QMMMGPOBSA-N 0 0 182.267 1.841 10 30 ADEERN CC#CCn1ccc([C@H](O)CC)c1 85839114 573171737 /nfs/dbraw/zinc/17/17/37/573171737.db2.gz NZRFSJLVKFRJAY-LLVKDONJSA-N 0 0 177.247 1.955 10 30 ADEERN C[C@H](CC=O)c1ccc2n[nH]nc2c1 257958141 573171776 /nfs/dbraw/zinc/17/17/76/573171776.db2.gz BMRATTQUDYUSGP-SSDOTTSWSA-N 0 0 189.218 1.650 10 30 ADEERN CC[C@@H]1CCC(=O)[C@@H](CC=O)C1 238303331 573171779 /nfs/dbraw/zinc/17/17/79/573171779.db2.gz OKBCOAZDUBOVOW-BDAKNGLRSA-N 0 0 168.236 1.971 10 30 ADEERN CCc1ccn2cncc2c1C#N 238298442 573171812 /nfs/dbraw/zinc/17/18/12/573171812.db2.gz WXYRJMHBSIPGLU-UHFFFAOYSA-N 0 0 171.203 1.768 10 30 ADEERN C#C[C@@H](OC(=O)C(C)(C)F)C1CC1 308284286 573171881 /nfs/dbraw/zinc/17/18/81/573171881.db2.gz YHMDGMAABFKELJ-MRVPVSSYSA-N 0 0 184.210 1.690 10 30 ADEERN CC(=O)/C=C\[C@@H]1CCC=CO1 217396120 573171885 /nfs/dbraw/zinc/17/18/85/573171885.db2.gz FRWCASUKEJKBAX-UDIARPCQSA-N 0 0 152.193 1.824 10 30 ADEERN C[C@H]1[C@H](C)CCN1C(=O)CCC=O 308290740 573173527 /nfs/dbraw/zinc/17/35/27/573173527.db2.gz GWSSXFSVZYNLFN-BDAKNGLRSA-N 0 0 183.251 1.222 10 30 ADEERN CCOC(C)(C)[C@@H]1OC=CC1=O 238303497 573171916 /nfs/dbraw/zinc/17/19/16/573171916.db2.gz JTQMZPTUTHEOJL-MRVPVSSYSA-N 0 0 170.208 1.283 10 30 ADEERN CCOC(C)(C)CC=O 238303170 573171932 /nfs/dbraw/zinc/17/19/32/573171932.db2.gz DPSLGQRAQTXXEJ-UHFFFAOYSA-N 0 0 130.187 1.391 10 30 ADEERN C#C[C@H](OCC)[C@@H](C)C(C)=O 238303428 573171971 /nfs/dbraw/zinc/17/19/71/573171971.db2.gz MPTICBIFGZLUSV-CBAPKCEASA-N 0 0 154.209 1.250 10 30 ADEERN COc1cccc([C@@H](O)CC=O)c1 159357693 573173533 /nfs/dbraw/zinc/17/35/33/573173533.db2.gz TYEOXDFGJOMEGV-JTQLQIEISA-N 0 0 180.203 1.318 10 30 ADEERN CN(C)[C@@]1(C#N)C=CCCC1 238303069 573172027 /nfs/dbraw/zinc/17/20/27/573172027.db2.gz TVBODAYKFFKDDG-VIFPVBQESA-N 0 0 150.225 1.550 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)N(C)OCC 308291623 573172028 /nfs/dbraw/zinc/17/20/28/573172028.db2.gz FJHOSKTXXRHHGN-SECBINFHSA-N 0 0 185.267 1.999 10 30 ADEERN C[C@H]1[C@H](C#N)CC(=O)N1C(C)(C)C 259354351 573172119 /nfs/dbraw/zinc/17/21/19/573172119.db2.gz JVOVTRFOAZAOLO-YUMQZZPRSA-N 0 0 180.251 1.545 10 30 ADEERN C[C@@H]1CCN(C(=O)CCC=O)[C@@H]1C 308290744 573172151 /nfs/dbraw/zinc/17/21/51/573172151.db2.gz GWSSXFSVZYNLFN-RKDXNWHRSA-N 0 0 183.251 1.222 10 30 ADEERN CC(=O)[C@H](N)c1cccc(F)c1C#N 104677934 573172169 /nfs/dbraw/zinc/17/21/69/573172169.db2.gz JXYVKGKEHPWGTR-JTQLQIEISA-N 0 0 192.193 1.286 10 30 ADEERN CCCC[C@@H](C[N+](=O)[O-])[C@H](C)C=O 225657924 573172214 /nfs/dbraw/zinc/17/22/14/573172214.db2.gz APCDRJOPOBZCLM-BDAKNGLRSA-N 0 0 187.239 1.905 10 30 ADEERN C#C[C@H](C)NC(=O)C[C@H](CC)SC 308291411 573173575 /nfs/dbraw/zinc/17/35/75/573173575.db2.gz HIFGLJUWLHMQMF-IUCAKERBSA-N 0 0 199.319 1.656 10 30 ADEERN CC1(C)C[C@@H]1C(=O)OCCCC#N 308290460 573172295 /nfs/dbraw/zinc/17/22/95/573172295.db2.gz GSSDSQZFTMTANL-MRVPVSSYSA-N 0 0 181.235 1.879 10 30 ADEERN C#CCCC(=O)NCCCCSC 308292078 573172317 /nfs/dbraw/zinc/17/23/17/573172317.db2.gz FPUINHZNAQWCEG-UHFFFAOYSA-N 0 0 199.319 1.659 10 30 ADEERN C#Cc1ccc2c(c1)N(C)CCO2 238303673 573172326 /nfs/dbraw/zinc/17/23/26/573172326.db2.gz CQUHSIMXTNPCOD-UHFFFAOYSA-N 0 0 173.215 1.497 10 30 ADEERN CNC(=S)S[C@@H](C)CC=O 238303499 573172333 /nfs/dbraw/zinc/17/23/33/573172333.db2.gz WGPSQCJRSSGHGG-YFKPBYRVSA-N 0 0 177.294 1.201 10 30 ADEERN CCCN=CC(=CNCCC)[N+](=O)[O-] 308291890 573172400 /nfs/dbraw/zinc/17/24/00/573172400.db2.gz KOEVZHUPTFLBML-BGZVTZOUSA-N 0 0 199.254 1.585 10 30 ADEERN CC(C)c1ccc(N(C)CC#N)nn1 259353597 573172402 /nfs/dbraw/zinc/17/24/02/573172402.db2.gz RPYVFVCETNTMDD-UHFFFAOYSA-N 0 0 190.250 1.560 10 30 ADEERN C=CC(=O)C(CC)(CC)OC 159369421 573172412 /nfs/dbraw/zinc/17/24/12/573172412.db2.gz NHQATOHMZVRZCC-UHFFFAOYSA-N 0 0 156.225 1.947 10 30 ADEERN CC(C)COC(=O)CC1(C#N)CC1 393506889 573172458 /nfs/dbraw/zinc/17/24/58/573172458.db2.gz HYHWTRDGHSBUEH-UHFFFAOYSA-N 0 0 181.235 1.879 10 30 ADEERN CCCN[C@](C#N)(CC)[C@@H]1CCOC1 308508614 573172495 /nfs/dbraw/zinc/17/24/95/573172495.db2.gz AZYUPFJAAUABJW-MNOVXSKESA-N 0 0 196.294 1.695 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)[C@H](C)CSC 308291601 573172497 /nfs/dbraw/zinc/17/24/97/573172497.db2.gz FGEOHHVFIPZGKJ-RKDXNWHRSA-N 0 0 199.319 1.466 10 30 ADEERN C=C(C)c1ncnn1C(C)C 259354097 573173611 /nfs/dbraw/zinc/17/36/11/573173611.db2.gz PTRYQTJJXDRLGJ-UHFFFAOYSA-N 0 0 151.213 1.892 10 30 ADEERN CCCN[C@@](C#N)(CC)[C@@H]1CCOC1 308508613 573172510 /nfs/dbraw/zinc/17/25/10/573172510.db2.gz AZYUPFJAAUABJW-GHMZBOCLSA-N 0 0 196.294 1.695 10 30 ADEERN CC[C@H](O)c1ccn(CC#N)c1 85838957 573172524 /nfs/dbraw/zinc/17/25/24/573172524.db2.gz LAENBRNPLDOANH-VIFPVBQESA-N 0 0 164.208 1.455 10 30 ADEERN CC(C)CC1=CO[C@@H](C)C1=O 115267558 573172530 /nfs/dbraw/zinc/17/25/30/573172530.db2.gz QLMSLXASCNWANA-ZETCQYMHSA-N 0 0 154.209 1.904 10 30 ADEERN C#C[C@@H](C)NC(=O)C[C@@H](CC)SC 308291412 573172642 /nfs/dbraw/zinc/17/26/42/573172642.db2.gz HIFGLJUWLHMQMF-RKDXNWHRSA-N 0 0 199.319 1.656 10 30 ADEERN CCc1ccccc1[C@H](O)CC=O 159376006 573172643 /nfs/dbraw/zinc/17/26/43/573172643.db2.gz CYVHHRYQWIWWLE-LLVKDONJSA-N 0 0 178.231 1.871 10 30 ADEERN COc1ccc([C@@H](O)CC=O)cc1C 159382672 573172660 /nfs/dbraw/zinc/17/26/60/573172660.db2.gz IVDQXZADZZLCHP-JTQLQIEISA-N 0 0 194.230 1.626 10 30 ADEERN COC(=O)c1c[nH]c(=S)cc1C#N 306565035 573172677 /nfs/dbraw/zinc/17/26/77/573172677.db2.gz FFMHIXWWYBTTPG-UHFFFAOYSA-N 0 0 194.215 1.029 10 30 ADEERN CC#CCNC(=O)C[C@@H](CC)SC 308290489 573172692 /nfs/dbraw/zinc/17/26/92/573172692.db2.gz GTYUHECYFFNULH-SECBINFHSA-N 0 0 199.319 1.658 10 30 ADEERN CC(C)c1nc(C#N)oc1N(C)C 259355558 573172717 /nfs/dbraw/zinc/17/27/17/573172717.db2.gz MZFGYJGYPRZCTO-UHFFFAOYSA-N 0 0 179.223 1.736 10 30 ADEERN CCN(C[C@H](C#N)C(F)(F)F)OC 308290815 573172796 /nfs/dbraw/zinc/17/27/96/573172796.db2.gz DSLOOCKEGZCPKR-LURJTMIESA-N 0 0 196.172 1.572 10 30 ADEERN C=C[C@@H](O)C(=O)OCC=C1CCC1 308290930 573172843 /nfs/dbraw/zinc/17/28/43/573172843.db2.gz IAAFSXHKDXJDTH-SECBINFHSA-N 0 0 182.219 1.187 10 30 ADEERN N#CC1(CNC2CC(F)(F)C2)CC1 642859041 573172848 /nfs/dbraw/zinc/17/28/48/573172848.db2.gz YCIPFIFHBGIVTF-UHFFFAOYSA-N 0 0 186.205 1.677 10 30 ADEERN N#C[C@H]1CCSCC[C@H]1F 259602852 573172951 /nfs/dbraw/zinc/17/29/51/573172951.db2.gz FLLPKCJXPCRGNJ-RNFRBKRXSA-N 0 0 159.229 1.991 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)[C@@H](C)CSC 308291599 573173000 /nfs/dbraw/zinc/17/30/00/573173000.db2.gz FGEOHHVFIPZGKJ-DTWKUNHWSA-N 0 0 199.319 1.466 10 30 ADEERN CCOC[C@@H](C)N(C)C[C@@H](C)C#N 308291303 573173075 /nfs/dbraw/zinc/17/30/75/573173075.db2.gz FCVBGSGBTOYFCZ-VHSXEESVSA-N 0 0 184.283 1.503 10 30 ADEERN N#CC[C@H](N)c1ccc(F)c(CO)c1 104675691 573173082 /nfs/dbraw/zinc/17/30/82/573173082.db2.gz XKEHHRJOXVCRCG-JTQLQIEISA-N 0 0 194.209 1.231 10 30 ADEERN CCC(C)(C)NC(=O)C[C@@H](C)C#N 308291402 573173144 /nfs/dbraw/zinc/17/31/44/573173144.db2.gz HHSZZIBKGWMOCB-MRVPVSSYSA-N 0 0 182.267 1.841 10 30 ADEERN COc1cccc([C@H](O)CC=O)c1 159357541 573173159 /nfs/dbraw/zinc/17/31/59/573173159.db2.gz TYEOXDFGJOMEGV-SNVBAGLBSA-N 0 0 180.203 1.318 10 30 ADEERN CNC(=O)[C@@H](C#N)c1ccc(C)cc1 238304167 573173171 /nfs/dbraw/zinc/17/31/71/573173171.db2.gz ZOWRHVDWBLGEII-JTQLQIEISA-N 0 0 188.230 1.348 10 30 ADEERN C=C[C@H]([NH3+])c1ccc(F)cc1C(=O)[O-] 104676691 573173193 /nfs/dbraw/zinc/17/31/93/573173193.db2.gz BVEVXOPGCZCIIL-VIFPVBQESA-N 0 0 195.193 1.710 10 30 ADEERN C[C@@H]1[C@@H](C#N)CC(=O)N1C(C)(C)C 259354338 573173210 /nfs/dbraw/zinc/17/32/10/573173210.db2.gz JVOVTRFOAZAOLO-HTQZYQBOSA-N 0 0 180.251 1.545 10 30 ADEERN CCC(=O)c1ccn(CC#N)c1 85838337 573173245 /nfs/dbraw/zinc/17/32/45/573173245.db2.gz BGWJAXFTBCTMOU-UHFFFAOYSA-N 0 0 162.192 1.604 10 30 ADEERN N#CCc1nccn2c(Cl)cnc12 214703760 573173278 /nfs/dbraw/zinc/17/32/78/573173278.db2.gz DJXMCTGRQILTQQ-UHFFFAOYSA-N 0 0 192.609 1.449 10 30 ADEERN CN(C)/C=C1\C(=O)[C@@H]2CCCC(=O)[C@@H]12 238304713 573173305 /nfs/dbraw/zinc/17/33/05/573173305.db2.gz SWBVPDZWUZOBNA-SNPOQERRSA-N 0 0 193.246 1.000 10 30 ADEERN N#CCNC(=O)OCc1cccs1 258569042 573173320 /nfs/dbraw/zinc/17/33/20/573173320.db2.gz LBGRYSKCXRKEHV-UHFFFAOYSA-N 0 0 196.231 1.498 10 30 ADEERN CC[C@H]1CCCC(C=O)=C1O 238304454 573173321 /nfs/dbraw/zinc/17/33/21/573173321.db2.gz FRDQELWVLPFISL-YUMQZZPRSA-N 0 0 154.209 1.581 10 30 ADEERN OCC#Cc1cnc(C2CC2)s1 642858967 573173332 /nfs/dbraw/zinc/17/33/32/573173332.db2.gz VZCZJSMFOVVYQW-UHFFFAOYSA-N 0 0 178.236 1.182 10 30 ADEERN CCOc1ccc([C@H](O)CC=O)cc1 159371736 573173346 /nfs/dbraw/zinc/17/33/46/573173346.db2.gz WUAQMOLYMZYSTR-LLVKDONJSA-N 0 0 194.230 1.708 10 30 ADEERN C#C[C@H](NC(=O)/C(C)=C/C)C(C)C 308291739 573173369 /nfs/dbraw/zinc/17/33/69/573173369.db2.gz HPKCKLSSFOVMRC-ZKXNXJMVSA-N 0 0 179.263 1.727 10 30 ADEERN C#CCC1(OC(=O)CSC)CCC1 308291794 573173376 /nfs/dbraw/zinc/17/33/76/573173376.db2.gz FMBIEXLRPMENJC-UHFFFAOYSA-N 0 0 198.287 1.839 10 30 ADEERN C=C[C@H](O)C(=O)OCC=C1CCC1 308290931 573173467 /nfs/dbraw/zinc/17/34/67/573173467.db2.gz IAAFSXHKDXJDTH-VIFPVBQESA-N 0 0 182.219 1.187 10 30 ADEERN CN(C)c1cc(F)c(F)cc1C#N 259352960 573173506 /nfs/dbraw/zinc/17/35/06/573173506.db2.gz ICFUBTSYFZLISG-UHFFFAOYSA-N 0 0 182.173 1.902 10 30 ADEERN CCOC[C@H](C)N(C)C[C@@H](C)C#N 308291302 573173543 /nfs/dbraw/zinc/17/35/43/573173543.db2.gz FCVBGSGBTOYFCZ-UWVGGRQHSA-N 0 0 184.283 1.503 10 30 ADEERN N#CCc1nc(Cl)n2ccncc12 214703989 573173786 /nfs/dbraw/zinc/17/37/86/573173786.db2.gz CUMKMEFVJUJDFU-UHFFFAOYSA-N 0 0 192.609 1.449 10 30 ADEERN CC#CCNC(=O)C[C@H](CC)SC 308290490 573173788 /nfs/dbraw/zinc/17/37/88/573173788.db2.gz GTYUHECYFFNULH-VIFPVBQESA-N 0 0 199.319 1.658 10 30 ADEERN CCOc1cccc([C@H](O)CC=O)c1 159357833 573173650 /nfs/dbraw/zinc/17/36/50/573173650.db2.gz ZOVUTNAFSLZSOP-LLVKDONJSA-N 0 0 194.230 1.708 10 30 ADEERN CCON=Cc1ccccc1C#N 308290683 573173686 /nfs/dbraw/zinc/17/36/86/573173686.db2.gz DQQRTYHKAPLGMA-UHFFFAOYSA-N 0 0 174.203 1.929 10 30 ADEERN COc1cnc(-c2cc[nH]c2)cc1C#N 259355741 573173710 /nfs/dbraw/zinc/17/37/10/573173710.db2.gz PWUKLAIXAHEKSK-UHFFFAOYSA-N 0 0 199.213 1.957 10 30 ADEERN Cc1cnc(-c2cc(C#N)on2)s1 259353330 573173831 /nfs/dbraw/zinc/17/38/31/573173831.db2.gz CTTAHWVQCIRQDD-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN C=C(C)C[C@H](C)C(=O)N(C)OCC 308291624 573173846 /nfs/dbraw/zinc/17/38/46/573173846.db2.gz FJHOSKTXXRHHGN-VIFPVBQESA-N 0 0 185.267 1.999 10 30 ADEERN C#C[C@@H](C)NC(=O)C[C@H](CC)SC 308291408 573173874 /nfs/dbraw/zinc/17/38/74/573173874.db2.gz HIFGLJUWLHMQMF-BDAKNGLRSA-N 0 0 199.319 1.656 10 30 ADEERN N#CCn1ccc(C(=O)C2CC2)c1 85844500 573173916 /nfs/dbraw/zinc/17/39/16/573173916.db2.gz MDFRLTUBNOKDOL-UHFFFAOYSA-N 0 0 174.203 1.604 10 30 ADEERN CN(C)/C=C1\C(=O)C[C@@H]2CC[C@@H]12 238304634 573173993 /nfs/dbraw/zinc/17/39/93/573173993.db2.gz RZJISKKIZYVXIG-GCICIJSESA-N 0 0 165.236 1.431 10 30 ADEERN COCc1cccc(CC#N)c1O 257958151 573174006 /nfs/dbraw/zinc/17/40/06/573174006.db2.gz GJHAZFUQFSTMEH-UHFFFAOYSA-N 0 0 177.203 1.605 10 30 ADEERN Cc1[nH]c(CC#N)nc1-c1ccncc1 258568306 573174024 /nfs/dbraw/zinc/17/40/24/573174024.db2.gz MVZDYIBRFITRLJ-UHFFFAOYSA-N 0 0 198.229 1.846 10 30 ADEERN C[C@H]1[C@@H](C#N)CC(=O)N1C(C)(C)C 259354342 573174083 /nfs/dbraw/zinc/17/40/83/573174083.db2.gz JVOVTRFOAZAOLO-JGVFFNPUSA-N 0 0 180.251 1.545 10 30 ADEERN C#C[C@H](C)N(C)C(=O)[C@H](C)CSC 308291598 573174092 /nfs/dbraw/zinc/17/40/92/573174092.db2.gz FGEOHHVFIPZGKJ-BDAKNGLRSA-N 0 0 199.319 1.466 10 30 ADEERN COc1cccc2ncc(C#N)nc12 306564408 573174100 /nfs/dbraw/zinc/17/41/00/573174100.db2.gz QLHMHNBHQLZKQC-UHFFFAOYSA-N 0 0 185.186 1.510 10 30 ADEERN C[C@H]1CC[C@]2(C#N)CCCN12 259602927 573174108 /nfs/dbraw/zinc/17/41/08/573174108.db2.gz MFMZPAPKGQZNAQ-IUCAKERBSA-N 0 0 150.225 1.527 10 30 ADEERN CN(C)/C=C1\C(=O)C[C@H]2CC[C@@H]12 238304601 573174133 /nfs/dbraw/zinc/17/41/33/573174133.db2.gz RZJISKKIZYVXIG-UYBBYJHHSA-N 0 0 165.236 1.431 10 30 ADEERN CCc1ccc([C@@H](O)CC=O)cc1 159368494 573174148 /nfs/dbraw/zinc/17/41/48/573174148.db2.gz BASIPSYKXYJFAQ-NSHDSACASA-N 0 0 178.231 1.871 10 30 ADEERN C#Cc1cc(OC)cc(C)c1OC 115278215 573174171 /nfs/dbraw/zinc/17/41/71/573174171.db2.gz DCNSRVFGEAKNJH-UHFFFAOYSA-N 0 0 176.215 1.994 10 30 ADEERN C#CC[C@@](O)(/C=C/Cl)CC 238304218 573174239 /nfs/dbraw/zinc/17/42/39/573174239.db2.gz RLPZBYAMHLTEPQ-HYDMIIDASA-N 0 0 158.628 1.903 10 30 ADEERN N#CC[C@H](N)c1nccc2ncccc12 238625232 573174246 /nfs/dbraw/zinc/17/42/46/573174246.db2.gz VWNFZCNUQGHZKW-VIFPVBQESA-N 0 0 198.229 1.543 10 30 ADEERN N#CC[C@@H](N)c1ccc(CO)c(F)c1 104676495 573174281 /nfs/dbraw/zinc/17/42/81/573174281.db2.gz CWZQECMXEGCSHE-SNVBAGLBSA-N 0 0 194.209 1.231 10 30 ADEERN C=C[C@@H](O)[C@](C)(CC)OC 222754312 573174302 /nfs/dbraw/zinc/17/43/02/573174302.db2.gz RAOCOTXBYZMYRS-SFYZADRCSA-N 0 0 144.214 1.348 10 30 ADEERN CCC(C)(C)NC(=S)NCCC#N 308290991 573174325 /nfs/dbraw/zinc/17/43/25/573174325.db2.gz GZWVMWODBLPYFJ-UHFFFAOYSA-N 0 0 199.323 1.553 10 30 ADEERN COCC(=NOCC(F)F)C1CC1 308291262 573174332 /nfs/dbraw/zinc/17/43/32/573174332.db2.gz DZIFBIPITVITNI-UHFFFAOYSA-N 0 0 193.193 1.681 10 30 ADEERN C[C@@H]1C[C@]1(C#N)C1CCOCC1 259037156 573174334 /nfs/dbraw/zinc/17/43/34/573174334.db2.gz SIZGKCLENDBHFG-PSASIEDQSA-N 0 0 165.236 1.963 10 30 ADEERN COc1ccccc1[C@H](O)CC=O 159372569 573174373 /nfs/dbraw/zinc/17/43/73/573174373.db2.gz OJQNZZCOKJCOJK-SECBINFHSA-N 0 0 180.203 1.318 10 30 ADEERN Cc1cc(C)cc([C@@H](O)[C@@H](N)C#N)c1 259602942 573174384 /nfs/dbraw/zinc/17/43/84/573174384.db2.gz GENONKPQTKJPCB-WDEREUQCSA-N 0 0 190.246 1.188 10 30 ADEERN C[C@H]1C[C@]1(C#N)C1CCOCC1 259037162 573174434 /nfs/dbraw/zinc/17/44/34/573174434.db2.gz SIZGKCLENDBHFG-WCBMZHEXSA-N 0 0 165.236 1.963 10 30 ADEERN C[C@@H]1CC[C@@]2(C#N)CCCN12 259602929 573174452 /nfs/dbraw/zinc/17/44/52/573174452.db2.gz MFMZPAPKGQZNAQ-RKDXNWHRSA-N 0 0 150.225 1.527 10 30 ADEERN CSCCCn1cc(C#N)c(C)n1 308291296 573174455 /nfs/dbraw/zinc/17/44/55/573174455.db2.gz FCNZQGAMZRFRPW-UHFFFAOYSA-N 0 0 195.291 1.816 10 30 ADEERN CC(=O)/C=C\[C@H]1CCC=CO1 217396208 573174495 /nfs/dbraw/zinc/17/44/95/573174495.db2.gz FRWCASUKEJKBAX-SSJHQANKSA-N 0 0 152.193 1.824 10 30 ADEERN COc1ccccc1N(C)C[C@H]1CO1 49966613 573174505 /nfs/dbraw/zinc/17/45/05/573174505.db2.gz DRSCJULLYRRECK-VIFPVBQESA-N 0 0 193.246 1.530 10 30 ADEERN C=CCCCOCCC#N 85867233 573174553 /nfs/dbraw/zinc/17/45/53/573174553.db2.gz ZVMRCPCJRXMLDK-UHFFFAOYSA-N 0 0 139.198 1.883 10 30 ADEERN CC(C)CC1=CO[C@H](C)C1=O 115267560 573174578 /nfs/dbraw/zinc/17/45/78/573174578.db2.gz QLMSLXASCNWANA-SSDOTTSWSA-N 0 0 154.209 1.904 10 30 ADEERN C[C@@H]1[C@H](C#N)CC(=O)N1C(C)(C)C 259354347 573174583 /nfs/dbraw/zinc/17/45/83/573174583.db2.gz JVOVTRFOAZAOLO-SFYZADRCSA-N 0 0 180.251 1.545 10 30 ADEERN Cc1nc(CC#N)[nH]c1CC(C)C 258566261 573174596 /nfs/dbraw/zinc/17/45/96/573174596.db2.gz MTGVFVUJWDZRPX-UHFFFAOYSA-N 0 0 177.251 1.983 10 30 ADEERN C=CCCCOCC#N 85867221 573174740 /nfs/dbraw/zinc/17/47/40/573174740.db2.gz MNANAGQGNYVQDE-UHFFFAOYSA-N 0 0 125.171 1.493 10 30 ADEERN CC[C@H]1CCC[C@@H](CC=O)O1 238304524 573174783 /nfs/dbraw/zinc/17/47/83/573174783.db2.gz VXGNWXLICAJLQQ-IUCAKERBSA-N 0 0 156.225 1.923 10 30 ADEERN C=CC[C@@](O)(CC)CCO 238304430 573174790 /nfs/dbraw/zinc/17/47/90/573174790.db2.gz LKIAOOKIQHWWGH-QMMMGPOBSA-N 0 0 144.214 1.086 10 30 ADEERN CC[C@H](C)OC[C@]1(C#N)CCCCN1 308509659 573177112 /nfs/dbraw/zinc/17/71/12/573177112.db2.gz RMLCBKPXQSOTLG-WDEREUQCSA-N 0 0 196.294 1.837 10 30 ADEERN N#C[C@@H]1CCSCC[C@H]1F 259602844 573174817 /nfs/dbraw/zinc/17/48/17/573174817.db2.gz FLLPKCJXPCRGNJ-NKWVEPMBSA-N 0 0 159.229 1.991 10 30 ADEERN CCC(=O)C1=C(O)CCC1 165971612 573174844 /nfs/dbraw/zinc/17/48/44/573174844.db2.gz NMYBENGPRMBPEH-UHFFFAOYSA-N 0 0 140.182 1.962 10 30 ADEERN SC/C=C/Cl 115256512 573174860 /nfs/dbraw/zinc/17/48/60/573174860.db2.gz RPLQSFIORDJVEL-OWOJBTEDSA-N 0 0 108.593 1.669 10 30 ADEERN N#CCCC1(c2ccccn2)COC1 258566153 573174900 /nfs/dbraw/zinc/17/49/00/573174900.db2.gz MPCGRPIMLKAKFE-UHFFFAOYSA-N 0 0 188.230 1.653 10 30 ADEERN CC(=O)Cc1ccc(C#N)cc1CO 306564863 573174966 /nfs/dbraw/zinc/17/49/66/573174966.db2.gz QMWANZVPTSCNFK-UHFFFAOYSA-N 0 0 189.214 1.182 10 30 ADEERN N#CC[C@@H](N)c1ccc(F)c(CO)c1 104675689 573174968 /nfs/dbraw/zinc/17/49/68/573174968.db2.gz XKEHHRJOXVCRCG-SNVBAGLBSA-N 0 0 194.209 1.231 10 30 ADEERN C[C@@H]1C[C@@]1(C)OC(=O)CSCC#N 308293828 573175388 /nfs/dbraw/zinc/17/53/88/573175388.db2.gz JAZRNTDGHDCILM-VXNVDRBHSA-N 0 0 199.275 1.585 10 30 ADEERN CS/C=C/C(=O)N(C)C[C@H](C)C#N 308293936 573175004 /nfs/dbraw/zinc/17/50/04/573175004.db2.gz GVBAMWVZHVVHSH-WTSVBCDHSA-N 0 0 198.291 1.481 10 30 ADEERN Cc1nc(-n2cncc2C#N)oc1C 259355551 573175018 /nfs/dbraw/zinc/17/50/18/573175018.db2.gz MYWPPLDAGBQLRT-UHFFFAOYSA-N 0 0 188.190 1.349 10 30 ADEERN CC[C@]1(C)CCC(C=O)=C(O)C1 238304087 573175024 /nfs/dbraw/zinc/17/50/24/573175024.db2.gz YIPUPRFYOGYDHV-WCBMZHEXSA-N 0 0 168.236 1.971 10 30 ADEERN CC(C)C(=O)c1ccn(CC#N)c1 85842634 573175044 /nfs/dbraw/zinc/17/50/44/573175044.db2.gz TWPFWJAMXNLLCZ-UHFFFAOYSA-N 0 0 176.219 1.850 10 30 ADEERN CC(=O)Cc1c(O)cccc1C#N 306568760 573175050 /nfs/dbraw/zinc/17/50/50/573175050.db2.gz VJGYXZVZAKRYTL-UHFFFAOYSA-N 0 0 175.187 1.395 10 30 ADEERN C[C@@H]1C[C@@]1(C#N)C1CCOCC1 259037159 573175092 /nfs/dbraw/zinc/17/50/92/573175092.db2.gz SIZGKCLENDBHFG-SCZZXKLOSA-N 0 0 165.236 1.963 10 30 ADEERN C=CCNc1cc(NCCC)ncn1 243072046 573175110 /nfs/dbraw/zinc/17/51/10/573175110.db2.gz ILSAHCYGJYSLLO-UHFFFAOYSA-N 0 0 192.266 1.896 10 30 ADEERN CC(C)[C@@](C)(O)CC#N 85877717 573177271 /nfs/dbraw/zinc/17/72/71/573177271.db2.gz AYRDLKQRPXCUTP-ZETCQYMHSA-N 0 0 127.187 1.307 10 30 ADEERN C[C@H]1C[C@H]1CC(=O)OC(C)(C)C#N 308294183 573175177 /nfs/dbraw/zinc/17/51/77/573175177.db2.gz JBQQKKKDYZSHAD-YUMQZZPRSA-N 0 0 181.235 1.878 10 30 ADEERN SCc1nc2cc(Cl)ccn2n1 258568460 573175190 /nfs/dbraw/zinc/17/51/90/573175190.db2.gz PRRIROQKZIEIFD-UHFFFAOYSA-N 0 0 199.666 1.813 10 30 ADEERN N#CC[C@H](N)c1ccc(CO)c(F)c1 104676499 573175255 /nfs/dbraw/zinc/17/52/55/573175255.db2.gz CWZQECMXEGCSHE-JTQLQIEISA-N 0 0 194.209 1.231 10 30 ADEERN N#CCn1ccc([C@@H](O)C2CC2)c1 85844914 573175277 /nfs/dbraw/zinc/17/52/77/573175277.db2.gz RPIRSORNQYMQRS-JTQLQIEISA-N 0 0 176.219 1.455 10 30 ADEERN CCc1ccc([C@@H](O)CC=O)s1 159375248 573175307 /nfs/dbraw/zinc/17/53/07/573175307.db2.gz DTJMYEMWGPYMNR-QMMMGPOBSA-N 0 0 184.260 1.933 10 30 ADEERN COc1noc(C#N)c1C(F)(F)F 259353063 573175313 /nfs/dbraw/zinc/17/53/13/573175313.db2.gz GCMBECFXFULHHE-UHFFFAOYSA-N 0 0 192.096 1.574 10 30 ADEERN CC[C@]1(C)CCC(C=O)=C(O)C1 238304258 573175318 /nfs/dbraw/zinc/17/53/18/573175318.db2.gz YIPUPRFYOGYDHV-PSASIEDQSA-N 0 0 168.236 1.971 10 30 ADEERN C#CC(C)(C)N(C)C(=O)[C@@H](C)CC 308289372 573177278 /nfs/dbraw/zinc/17/72/78/573177278.db2.gz GCMKDKVOBJZOMZ-VIFPVBQESA-N 0 0 181.279 1.903 10 30 ADEERN C=CC[C@H](C=C)C(=S)NC 238304798 573175400 /nfs/dbraw/zinc/17/54/00/573175400.db2.gz HJIKMQCEGOSXJZ-ZETCQYMHSA-N 0 0 155.266 1.912 10 30 ADEERN CCOc1cccc([C@@H](O)CC=O)c1 159357969 573175409 /nfs/dbraw/zinc/17/54/09/573175409.db2.gz ZOVUTNAFSLZSOP-NSHDSACASA-N 0 0 194.230 1.708 10 30 ADEERN C=C(C)[C@@H](C(=O)NC)C(C)C 238304209 573175423 /nfs/dbraw/zinc/17/54/23/573175423.db2.gz PXJGZVGSLWNYNV-MRVPVSSYSA-N 0 0 155.241 1.581 10 30 ADEERN CC(C)[C@@H](O)c1ccn(CC#N)c1 85843236 573175440 /nfs/dbraw/zinc/17/54/40/573175440.db2.gz BELXHDSKYSQRNW-SNVBAGLBSA-N 0 0 178.235 1.701 10 30 ADEERN C=C[C@H](O)CCC#CC 197178219 573177280 /nfs/dbraw/zinc/17/72/80/573177280.db2.gz MCFXHUWXEFRFBG-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN C[C@@H]1C[C@@H]1CC(=O)OC(C)(C)C#N 308294169 573175505 /nfs/dbraw/zinc/17/55/05/573175505.db2.gz JBQQKKKDYZSHAD-HTQZYQBOSA-N 0 0 181.235 1.878 10 30 ADEERN CCOc1ccc([C@@H](O)CC=O)cc1 159371874 573175506 /nfs/dbraw/zinc/17/55/06/573175506.db2.gz WUAQMOLYMZYSTR-NSHDSACASA-N 0 0 194.230 1.708 10 30 ADEERN C[C@@H]1CC[C@]2(C#N)CCCN12 259602925 573175550 /nfs/dbraw/zinc/17/55/50/573175550.db2.gz MFMZPAPKGQZNAQ-BDAKNGLRSA-N 0 0 150.225 1.527 10 30 ADEERN C[C@H]1C[C@@]1(C)OC(=O)CSCC#N 308293827 573175605 /nfs/dbraw/zinc/17/56/05/573175605.db2.gz JAZRNTDGHDCILM-IONNQARKSA-N 0 0 199.275 1.585 10 30 ADEERN COc1nn(C)c(C#N)c1C(C)C 259353558 573175616 /nfs/dbraw/zinc/17/56/16/573175616.db2.gz GGGZRDQNTIUGEP-UHFFFAOYSA-N 0 0 179.223 1.424 10 30 ADEERN CCc1ccc([C@H](O)CC=O)cc1 159368378 573175620 /nfs/dbraw/zinc/17/56/20/573175620.db2.gz BASIPSYKXYJFAQ-LLVKDONJSA-N 0 0 178.231 1.871 10 30 ADEERN Cc1ccc(CC#N)c(O)c1F 257959921 573175639 /nfs/dbraw/zinc/17/56/39/573175639.db2.gz GRBJIUSFXHKQKM-UHFFFAOYSA-N 0 0 165.167 1.906 10 30 ADEERN N#C[C@H]1CCSCC[C@@H]1F 259602858 573175663 /nfs/dbraw/zinc/17/56/63/573175663.db2.gz FLLPKCJXPCRGNJ-RQJHMYQMSA-N 0 0 159.229 1.991 10 30 ADEERN COCC(=NOC)C1CCOCC1 308292452 573175745 /nfs/dbraw/zinc/17/57/45/573175745.db2.gz FYCCXFYGFIOTIQ-UHFFFAOYSA-N 0 0 187.239 1.062 10 30 ADEERN CCC[C@@H]1COC[C@@]1(O)CC#N 642859063 573175775 /nfs/dbraw/zinc/17/57/75/573175775.db2.gz YODBHBFZSVECQW-BDAKNGLRSA-N 0 0 169.224 1.078 10 30 ADEERN N#C[C@@H]1CCSCC[C@@H]1F 259602837 573175784 /nfs/dbraw/zinc/17/57/84/573175784.db2.gz FLLPKCJXPCRGNJ-BQBZGAKWSA-N 0 0 159.229 1.991 10 30 ADEERN C#CCn1ccc([C@H](O)CC)c1 85839147 573175786 /nfs/dbraw/zinc/17/57/86/573175786.db2.gz SSXKSNCEWBBSPG-SNVBAGLBSA-N 0 0 163.220 1.565 10 30 ADEERN COc1ccc([C@H](O)CC=O)cc1C 159382544 573175813 /nfs/dbraw/zinc/17/58/13/573175813.db2.gz IVDQXZADZZLCHP-SNVBAGLBSA-N 0 0 194.230 1.626 10 30 ADEERN C=CC1([C@@H](O)CC)CC1 238304972 573175853 /nfs/dbraw/zinc/17/58/53/573175853.db2.gz WBKYMTAEDVKGDU-ZETCQYMHSA-N 0 0 126.199 1.724 10 30 ADEERN CCc1ccccc1[C@@H](O)CC=O 159376141 573175869 /nfs/dbraw/zinc/17/58/69/573175869.db2.gz CYVHHRYQWIWWLE-NSHDSACASA-N 0 0 178.231 1.871 10 30 ADEERN C=C[C@@H](C)[C@H](C)C(=S)NC 238304080 573175871 /nfs/dbraw/zinc/17/58/71/573175871.db2.gz XMDTZFYMZPPPOR-RQJHMYQMSA-N 0 0 157.282 1.991 10 30 ADEERN SCc1nnc2c(Cl)cccn12 258568486 573175962 /nfs/dbraw/zinc/17/59/62/573175962.db2.gz PRSYMDGXYWCNTF-UHFFFAOYSA-N 0 0 199.666 1.813 10 30 ADEERN C=CCCC1(C(=O)NOCC)CC1 308292494 573177296 /nfs/dbraw/zinc/17/72/96/573177296.db2.gz FZGQUGOZKCVSNK-UHFFFAOYSA-N 0 0 183.251 1.801 10 30 ADEERN C=CC[C@@H](C=C)C(=S)NC 238304144 573175998 /nfs/dbraw/zinc/17/59/98/573175998.db2.gz HJIKMQCEGOSXJZ-SSDOTTSWSA-N 0 0 155.266 1.912 10 30 ADEERN CC[C@H](O)C(Cl)(Cl)C#N 238304469 573177299 /nfs/dbraw/zinc/17/72/99/573177299.db2.gz NXLWUNZZNCFHRW-BYPYZUCNSA-N 0 0 168.023 1.455 10 30 ADEERN C=CCCCO[C@@H](C)C#N 85867259 573176079 /nfs/dbraw/zinc/17/60/79/573176079.db2.gz HWBDAPLFRYPAOS-QMMMGPOBSA-N 0 0 139.198 1.881 10 30 ADEERN CCN[C@@]1(C#N)CO[C@H](C(C)C)C1 642859964 573176085 /nfs/dbraw/zinc/17/60/85/573176085.db2.gz JBKRPRHHFYYMAK-UWVGGRQHSA-N 0 0 182.267 1.303 10 30 ADEERN CC(C)[C@H](O)c1ccn(CC#N)c1 85843232 573176120 /nfs/dbraw/zinc/17/61/20/573176120.db2.gz BELXHDSKYSQRNW-JTQLQIEISA-N 0 0 178.235 1.701 10 30 ADEERN Cc1cc(C)cc([C@H](O)[C@@H](N)C#N)c1 259602939 573177306 /nfs/dbraw/zinc/17/73/06/573177306.db2.gz GENONKPQTKJPCB-QWRGUYRKSA-N 0 0 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199.275 1.585 10 30 ADEERN C=CCOCC(=O)O[C@@]1(C)C[C@H]1C 308293815 573177470 /nfs/dbraw/zinc/17/74/70/573177470.db2.gz IZZJHUKJPOFOCQ-SCZZXKLOSA-N 0 0 184.235 1.531 10 30 ADEERN CCC(CC)[C@@H](O)CC#N 85878484 573177736 /nfs/dbraw/zinc/17/77/36/573177736.db2.gz IROZQRMEOGXHQY-QMMMGPOBSA-N 0 0 141.214 1.697 10 30 ADEERN C[C@@](O)(CC#N)c1cccs1 85877934 573177517 /nfs/dbraw/zinc/17/75/17/573177517.db2.gz ONCKPTPODGGDFI-MRVPVSSYSA-N 0 0 167.233 1.869 10 30 ADEERN CS/C=C\C(=O)N(C)C[C@H](C)C#N 308293935 573177518 /nfs/dbraw/zinc/17/75/18/573177518.db2.gz GVBAMWVZHVVHSH-PULIVWKDSA-N 0 0 198.291 1.481 10 30 ADEERN C=C[C@@H](C)[C@@H](C)C(=S)NC 238304742 573177530 /nfs/dbraw/zinc/17/75/30/573177530.db2.gz XMDTZFYMZPPPOR-RNFRBKRXSA-N 0 0 157.282 1.991 10 30 ADEERN C[C@@H]1CCC[C@@]1(O)CC#N 85879425 573177617 /nfs/dbraw/zinc/17/76/17/573177617.db2.gz PEJVCDQBBMDQOD-HTQZYQBOSA-N 0 0 139.198 1.451 10 30 ADEERN O=C1C=Cc2c(F)cccc2C1=O 104679728 573177631 /nfs/dbraw/zinc/17/76/31/573177631.db2.gz 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/nfs/dbraw/zinc/17/77/28/573177728.db2.gz AEAAGXSMMUGVIW-NSHDSACASA-N 0 0 191.230 1.816 10 30 ADEERN C[C@H](C#N)N(C)C1CCC(=O)CC1 85872067 573177760 /nfs/dbraw/zinc/17/77/60/573177760.db2.gz YPEINTMUROOLEY-MRVPVSSYSA-N 0 0 180.251 1.342 10 30 ADEERN CCC[C@@H](C)[C@H](O)CC#N 85878937 573177778 /nfs/dbraw/zinc/17/77/78/573177778.db2.gz TUWBONVZJFDQSP-HTQZYQBOSA-N 0 0 141.214 1.697 10 30 ADEERN CC[C@H]1CC[C@@](O)(CC#N)C1 85879192 573177864 /nfs/dbraw/zinc/17/78/64/573177864.db2.gz OYOKUEWKGNWGCJ-DTWKUNHWSA-N 0 0 153.225 1.841 10 30 ADEERN CCC[C@H](C)[C@@H](O)CC#N 85878950 573177991 /nfs/dbraw/zinc/17/79/91/573177991.db2.gz TUWBONVZJFDQSP-YUMQZZPRSA-N 0 0 141.214 1.697 10 30 ADEERN CCC[C@H]1C[C@@](O)(CC#N)CCO1 85879053 573177898 /nfs/dbraw/zinc/17/78/98/573177898.db2.gz DDNWGDKXPZXKDE-VHSXEESVSA-N 0 0 183.251 1.610 10 30 ADEERN CC(C)[C@H]1C[C@](O)(CC#N)CCO1 85879061 573177977 /nfs/dbraw/zinc/17/79/77/573177977.db2.gz ZJYXOCHXSQLIOT-ZJUUUORDSA-N 0 0 183.251 1.466 10 30 ADEERN 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ADEERN C=C[C@@H](C#C[Si](C)(C)C)CO 197162018 573179913 /nfs/dbraw/zinc/17/99/13/573179913.db2.gz FNAPWHXERZFDFR-VIFPVBQESA-N 0 0 168.312 1.662 10 30 ADEERN N#Cc1cc(N2CC=CC2)ccn1 306566611 573179925 /nfs/dbraw/zinc/17/99/25/573179925.db2.gz BEFUIPZEUACREF-UHFFFAOYSA-N 0 0 171.203 1.329 10 30 ADEERN CCc1ccnc2oc(C#N)c(N)c12 259358463 573179977 /nfs/dbraw/zinc/17/99/77/573179977.db2.gz NCQFGJVRCFKHKX-UHFFFAOYSA-N 0 0 187.202 1.844 10 30 ADEERN C#CCCC[C@]1(O)CO[C@H](C)C1 401827383 573180013 /nfs/dbraw/zinc/18/00/13/573180013.db2.gz GZWMXSGMHJVLTM-NXEZZACHSA-N 0 0 168.236 1.330 10 30 ADEERN C[C@@H]1C[C@H]1CC(=O)OC(C)(C)C#N 308294178 573180051 /nfs/dbraw/zinc/18/00/51/573180051.db2.gz JBQQKKKDYZSHAD-SFYZADRCSA-N 0 0 181.235 1.878 10 30 ADEERN N#CC[C@@H](O)c1ccc(F)cc1F 85878549 573180019 /nfs/dbraw/zinc/18/00/19/573180019.db2.gz AKSRAJUEBIHRDY-SECBINFHSA-N 0 0 183.157 1.912 10 30 ADEERN C[C@@H]1CCC[C@](O)(CC#N)C1 85877354 573180026 /nfs/dbraw/zinc/18/00/26/573180026.db2.gz 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/nfs/dbraw/zinc/18/02/11/573180211.db2.gz VZYXCNCMUMQJDV-SNVBAGLBSA-N 0 0 179.194 1.947 10 30 ADEERN C=C[C@@H](O)CC#C[C@@H](C)CC 238305145 573180221 /nfs/dbraw/zinc/18/02/21/573180221.db2.gz LYBGITLUGWMWLH-VHSXEESVSA-N 0 0 152.237 1.973 10 30 ADEERN Cc1cc(O)c(CCC=O)cc1O 257961571 573180804 /nfs/dbraw/zinc/18/08/04/573180804.db2.gz GYURQCAHHOSENQ-UHFFFAOYSA-N 0 0 180.203 1.538 10 30 ADEERN CC[C@H](O)C=C=CC(C)=O 238305710 573180234 /nfs/dbraw/zinc/18/02/34/573180234.db2.gz PHTXOQIIKNIGFE-FZSOOXKGSA-N 0 0 140.182 1.058 10 30 ADEERN CC[C@H](C#N)N(C)C1CCC(=O)CC1 85872269 573180236 /nfs/dbraw/zinc/18/02/36/573180236.db2.gz ONCFWPLTBZRZBB-SECBINFHSA-N 0 0 194.278 1.732 10 30 ADEERN CN(C)/C=[NH+]/c1ncccc1C(=O)[O-] 238305639 573180246 /nfs/dbraw/zinc/18/02/46/573180246.db2.gz KXVWTMFHGPEHST-IZZDOVSWSA-N 0 0 193.206 1.001 10 30 ADEERN N#CC[C@H](O)c1ccc(F)c(F)c1 85878447 573180260 /nfs/dbraw/zinc/18/02/60/573180260.db2.gz QPVQMXSVHXSUHI-VIFPVBQESA-N 0 0 183.157 1.912 10 30 ADEERN C#CCN(C)OCc1ccccc1 238305806 573180290 /nfs/dbraw/zinc/18/02/90/573180290.db2.gz HEDQRNOHKTVNPJ-UHFFFAOYSA-N 0 0 175.231 1.683 10 30 ADEERN CC[C@H](C)C#C[C@@H](C)O 238305182 573180297 /nfs/dbraw/zinc/18/02/97/573180297.db2.gz QGGVRDQBGTUXDM-JGVFFNPUSA-N 0 0 126.199 1.417 10 30 ADEERN CCC1=C(OC(C)=O)C=CC1=O 238305013 573180308 /nfs/dbraw/zinc/18/03/08/573180308.db2.gz XANBGZLDEOSKKI-UHFFFAOYSA-N 0 0 166.176 1.353 10 30 ADEERN C[C@@H]1C[C@@H](C#N)CC[C@@H]1O 259603071 573180351 /nfs/dbraw/zinc/18/03/51/573180351.db2.gz MGYCALFIUDXISS-CSMHCCOUSA-N 0 0 139.198 1.307 10 30 ADEERN N#CC[C@@H](N)c1cc(O)ccc1F 104679929 573180362 /nfs/dbraw/zinc/18/03/62/573180362.db2.gz IGAOYKKBMPXFHC-SECBINFHSA-N 0 0 180.182 1.445 10 30 ADEERN C[C@H]1C[C@@]1(C#N)C1CCOCC1 259037164 573180371 /nfs/dbraw/zinc/18/03/71/573180371.db2.gz SIZGKCLENDBHFG-WPRPVWTQSA-N 0 0 165.236 1.963 10 30 ADEERN N#CC[C@@H](O)c1ccc2c(c1)OCO2 85878355 573180378 /nfs/dbraw/zinc/18/03/78/573180378.db2.gz WRFRLUPCPUPBKZ-MRVPVSSYSA-N 0 0 191.186 1.362 10 30 ADEERN C[C@H]1CCC[C@@](O)(CC#N)C1 85877370 573180381 /nfs/dbraw/zinc/18/03/81/573180381.db2.gz AIRHBIDLVHYILB-DTWKUNHWSA-N 0 0 153.225 1.841 10 30 ADEERN CC(C)C(F)(F)CC=O 258485914 573180383 /nfs/dbraw/zinc/18/03/83/573180383.db2.gz JOVGIVWOLTVVCT-UHFFFAOYSA-N 0 0 136.141 1.867 10 30 ADEERN C#CCCC[C@@]1(O)CO[C@@H](C)C1 401827385 573180401 /nfs/dbraw/zinc/18/04/01/573180401.db2.gz GZWMXSGMHJVLTM-UWVGGRQHSA-N 0 0 168.236 1.330 10 30 ADEERN CCC[C@H](C)[C@H](O)CC#N 85878943 573180404 /nfs/dbraw/zinc/18/04/04/573180404.db2.gz TUWBONVZJFDQSP-JGVFFNPUSA-N 0 0 141.214 1.697 10 30 ADEERN N#CC[C@@H](O)c1c(F)cccc1F 85878433 573180406 /nfs/dbraw/zinc/18/04/06/573180406.db2.gz MFWUYMMFKXPLDX-MRVPVSSYSA-N 0 0 183.157 1.912 10 30 ADEERN COc1ccccc1[C@@](C)(O)CC#N 85877701 573180408 /nfs/dbraw/zinc/18/04/08/573180408.db2.gz ZWNAIEIWWJYSOH-NSHDSACASA-N 0 0 191.230 1.816 10 30 ADEERN COc1cccc([C@](C)(O)CC#N)c1 85877682 573180411 /nfs/dbraw/zinc/18/04/11/573180411.db2.gz AEAAGXSMMUGVIW-LLVKDONJSA-N 0 0 191.230 1.816 10 30 ADEERN CC1(C)C[C@@](O)(CC#N)CCO1 85879076 573180425 /nfs/dbraw/zinc/18/04/25/573180425.db2.gz NXXDOJXFHJTWLT-SECBINFHSA-N 0 0 169.224 1.220 10 30 ADEERN N#Cc1cc(=O)[nH]c2c1Cc1[nH]ccc1-2 259603001 573180450 /nfs/dbraw/zinc/18/04/50/573180450.db2.gz GFPSXNVWYWGNEY-UHFFFAOYSA-N 0 0 197.197 1.558 10 30 ADEERN C[C@](O)(CC#N)c1ccc(F)cc1 85877570 573180488 /nfs/dbraw/zinc/18/04/88/573180488.db2.gz VZYXCNCMUMQJDV-JTQLQIEISA-N 0 0 179.194 1.947 10 30 ADEERN O[C@H](CS)c1ccccn1 257960997 573180496 /nfs/dbraw/zinc/18/04/96/573180496.db2.gz BFYYUIVXEYSMJO-SSDOTTSWSA-N 0 0 155.222 1.045 10 30 ADEERN CC[C@](O)(CC#N)C1CC1 85879379 573180516 /nfs/dbraw/zinc/18/05/16/573180516.db2.gz MIQPSTDBGQKSEF-QMMMGPOBSA-N 0 0 139.198 1.451 10 30 ADEERN C[C@H]1CCC[C@](O)(CC#N)C1 85877359 573180547 /nfs/dbraw/zinc/18/05/47/573180547.db2.gz AIRHBIDLVHYILB-IUCAKERBSA-N 0 0 153.225 1.841 10 30 ADEERN N#CC[C@H](O)c1ccc2c(c1)OCO2 85878360 573180566 /nfs/dbraw/zinc/18/05/66/573180566.db2.gz WRFRLUPCPUPBKZ-QMMMGPOBSA-N 0 0 191.186 1.362 10 30 ADEERN C[C@@H]1C[C@@H](C#N)CC[C@H]1O 259603075 573180570 /nfs/dbraw/zinc/18/05/70/573180570.db2.gz MGYCALFIUDXISS-GJMOJQLCSA-N 0 0 139.198 1.307 10 30 ADEERN CCC(=O)C=C=C[C@@H](O)CC 238305692 573180588 /nfs/dbraw/zinc/18/05/88/573180588.db2.gz JXEMIPSWIQZVBW-DWHDZERNSA-N 0 0 154.209 1.448 10 30 ADEERN Cc1ccc([C@@H](O)CC#N)o1 85878179 573180593 /nfs/dbraw/zinc/18/05/93/573180593.db2.gz DBDQVSJDTGXHMH-ZETCQYMHSA-N 0 0 151.165 1.535 10 30 ADEERN CCC[C@@H]1C[C@](O)(CC#N)CCO1 85879040 573180596 /nfs/dbraw/zinc/18/05/96/573180596.db2.gz DDNWGDKXPZXKDE-ZJUUUORDSA-N 0 0 183.251 1.610 10 30 ADEERN O=CC(F)(F)C[C@@H]1CCOC1 258485885 573180612 /nfs/dbraw/zinc/18/06/12/573180612.db2.gz JOIJPZDYFCXBRQ-LURJTMIESA-N 0 0 164.151 1.247 10 30 ADEERN C#CCN(C)[C@H](O)c1ccccc1 238305973 573180634 /nfs/dbraw/zinc/18/06/34/573180634.db2.gz BTBFUKVFBACDKW-LLVKDONJSA-N 0 0 175.231 1.243 10 30 ADEERN CC[C@H](O)C1=C(C)C(=O)[C@@H](C)[C@@H](C)O1 238305125 573180663 /nfs/dbraw/zinc/18/06/63/573180663.db2.gz WZBKAFKZRBOKEP-ZQARSLAVSA-N 0 0 198.262 1.655 10 30 ADEERN C=C[C@@H](O)C(=O)OCc1cccs1 308295991 573180667 /nfs/dbraw/zinc/18/06/67/573180667.db2.gz VNLDQWYHJJXVMW-MRVPVSSYSA-N 0 0 198.243 1.338 10 30 ADEERN CC[C@H](C)[C@](C)(O)CC#N 85877784 573180685 /nfs/dbraw/zinc/18/06/85/573180685.db2.gz BNMZRHNGJCZVQA-JGVFFNPUSA-N 0 0 141.214 1.697 10 30 ADEERN C[C@](O)(CC#N)C1CC1 85877729 573180722 /nfs/dbraw/zinc/18/07/22/573180722.db2.gz VWSUKJMZABGPGH-ZETCQYMHSA-N 0 0 125.171 1.061 10 30 ADEERN CNC(=S)c1ccccc1CC=O 238305653 573180798 /nfs/dbraw/zinc/18/07/98/573180798.db2.gz DCEKPCQYYPXERO-UHFFFAOYSA-N 0 0 193.271 1.323 10 30 ADEERN C[C@H]1CCC[C@@]1(O)CC#N 85879429 573180792 /nfs/dbraw/zinc/18/07/92/573180792.db2.gz PEJVCDQBBMDQOD-JGVFFNPUSA-N 0 0 139.198 1.451 10 30 ADEERN C=C([C@H](C)O)[C@@H](C)CC 238305444 573180839 /nfs/dbraw/zinc/18/08/39/573180839.db2.gz GRUXSTSKVNXLHC-XPUUQOCRSA-N 0 0 128.215 1.970 10 30 ADEERN CC(C)[C@@H]1C[C@](O)(CC#N)CCO1 85879059 573180853 /nfs/dbraw/zinc/18/08/53/573180853.db2.gz ZJYXOCHXSQLIOT-UWVGGRQHSA-N 0 0 183.251 1.466 10 30 ADEERN CCO/N=C/c1ccc(O)c(O)c1 115307847 573180858 /nfs/dbraw/zinc/18/08/58/573180858.db2.gz XMXAPNDTHZRELH-UXBLZVDNSA-N 0 0 181.191 1.468 10 30 ADEERN C#C[C@@H](OC(=O)[C@H](C)SC)C1CC1 308295116 573180887 /nfs/dbraw/zinc/18/08/87/573180887.db2.gz HQDQMFWFISQIEG-IONNQARKSA-N 0 0 198.287 1.693 10 30 ADEERN C[C@@](O)(CC#N)c1ccccc1F 85877592 573180918 /nfs/dbraw/zinc/18/09/18/573180918.db2.gz RCENGKQLJLAGJT-SNVBAGLBSA-N 0 0 179.194 1.947 10 30 ADEERN Cc1ccc([C@H](O)CC#N)o1 85878175 573180941 /nfs/dbraw/zinc/18/09/41/573180941.db2.gz DBDQVSJDTGXHMH-SSDOTTSWSA-N 0 0 151.165 1.535 10 30 ADEERN CC[C@@]1(C)C[C@@](O)(CC#N)CCO1 85879091 573180953 /nfs/dbraw/zinc/18/09/53/573180953.db2.gz IORQYYQCMZFTLZ-VHSXEESVSA-N 0 0 183.251 1.610 10 30 ADEERN N#CC[C@]1(O)CCc2ccccc21 85877530 573180981 /nfs/dbraw/zinc/18/09/81/573180981.db2.gz KMRZIJVAUSJVEF-LLVKDONJSA-N 0 0 173.215 1.734 10 30 ADEERN CC[C@@H](C)[C@](C)(O)CC#N 85877778 573181016 /nfs/dbraw/zinc/18/10/16/573181016.db2.gz BNMZRHNGJCZVQA-HTQZYQBOSA-N 0 0 141.214 1.697 10 30 ADEERN CCn1nc(C(C)C)cc1C#N 238305478 573181018 /nfs/dbraw/zinc/18/10/18/573181018.db2.gz OBZCSZCDSHCABO-UHFFFAOYSA-N 0 0 163.224 1.898 10 30 ADEERN CC[C@H](C)C#CC#CCO 238305076 573181034 /nfs/dbraw/zinc/18/10/34/573181034.db2.gz MKJZXGSSABBHQB-VIFPVBQESA-N 0 0 136.194 1.032 10 30 ADEERN CN(C)/C=N/C(=O)Nc1ccccc1 238305126 573181051 /nfs/dbraw/zinc/18/10/51/573181051.db2.gz UZBZPDJPKRCWOP-DHZHZOJOSA-N 0 0 191.234 1.808 10 30 ADEERN N#CC[C@H](O)c1cc(F)ccc1F 85878716 573181067 /nfs/dbraw/zinc/18/10/67/573181067.db2.gz WUMJPWZOXQBKOF-VIFPVBQESA-N 0 0 183.157 1.912 10 30 ADEERN C#CCCC(=O)NCC[C@@H](C)SC 308294783 573181084 /nfs/dbraw/zinc/18/10/84/573181084.db2.gz HKOUSTLCQOVDGU-SECBINFHSA-N 0 0 199.319 1.658 10 30 ADEERN N#CC[C@H](O)c1ccc(F)cc1F 85878550 573181108 /nfs/dbraw/zinc/18/11/08/573181108.db2.gz AKSRAJUEBIHRDY-VIFPVBQESA-N 0 0 183.157 1.912 10 30 ADEERN C[C@H]1CC2=C1C(=O)C=CC2=O 142149118 573181126 /nfs/dbraw/zinc/18/11/26/573181126.db2.gz YWMASWJDXYDYDL-YFKPBYRVSA-N 0 0 148.161 1.031 10 30 ADEERN CCc1ccc([C@H](O)CC#N)o1 85878686 573181148 /nfs/dbraw/zinc/18/11/48/573181148.db2.gz PEQMGCSIKLXCQH-MRVPVSSYSA-N 0 0 165.192 1.789 10 30 ADEERN C[C@](O)(CC#N)Cc1ccccc1 85877919 573181203 /nfs/dbraw/zinc/18/12/03/573181203.db2.gz TZMCQKLOMMDHNG-NSHDSACASA-N 0 0 175.231 1.894 10 30 ADEERN COc1cccc(N(C)C[C@H]2CO2)c1 49969709 573181216 /nfs/dbraw/zinc/18/12/16/573181216.db2.gz IYNPQODVWLUGIU-NSHDSACASA-N 0 0 193.246 1.530 10 30 ADEERN COc1ccc([C@H](O)CC#N)cc1C 85878638 573181219 /nfs/dbraw/zinc/18/12/19/573181219.db2.gz HSUQJOJGUXDHOC-SNVBAGLBSA-N 0 0 191.230 1.951 10 30 ADEERN CC[C@@](O)(CC#N)C(C)C 85877797 573181226 /nfs/dbraw/zinc/18/12/26/573181226.db2.gz UZXQTEZRBZHQHA-MRVPVSSYSA-N 0 0 141.214 1.697 10 30 ADEERN CC[C@H](O)C1=C(C)C(=O)[C@H](C)[C@@H](C)O1 238305140 573181249 /nfs/dbraw/zinc/18/12/49/573181249.db2.gz WZBKAFKZRBOKEP-VDAHYXPESA-N 0 0 198.262 1.655 10 30 ADEERN N#CC[C@@H](O)c1cc(F)ccc1F 85878712 573181253 /nfs/dbraw/zinc/18/12/53/573181253.db2.gz WUMJPWZOXQBKOF-SECBINFHSA-N 0 0 183.157 1.912 10 30 ADEERN CSCC[C@@H](O)CC#N 85878933 573181262 /nfs/dbraw/zinc/18/12/62/573181262.db2.gz CDHFXQREBQPQFB-LURJTMIESA-N 0 0 145.227 1.014 10 30 ADEERN N#CC[C@H](O)[C@@H]1CC=CCC1 85878919 573181269 /nfs/dbraw/zinc/18/12/69/573181269.db2.gz VXFVETYMELPJHT-BDAKNGLRSA-N 0 0 151.209 1.617 10 30 ADEERN N#CC[C@@H](O)c1ccc2c(c1)CCO2 85878795 573181273 /nfs/dbraw/zinc/18/12/73/573181273.db2.gz LWGSYEBXSIHNIY-SNVBAGLBSA-N 0 0 189.214 1.569 10 30 ADEERN CC(C)[C@H]1C[C@@](O)(CC#N)CCO1 85879070 573181323 /nfs/dbraw/zinc/18/13/23/573181323.db2.gz ZJYXOCHXSQLIOT-NXEZZACHSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@@H]1C[C@](O)(CC#N)CCO1 85879021 573181349 /nfs/dbraw/zinc/18/13/49/573181349.db2.gz GAHMLQCXYPQHLF-BDAKNGLRSA-N 0 0 169.224 1.220 10 30 ADEERN N#CC[C@@H](O)c1cccc(F)c1F 85878775 573181401 /nfs/dbraw/zinc/18/14/01/573181401.db2.gz VGHDXWXJELOKME-MRVPVSSYSA-N 0 0 183.157 1.912 10 30 ADEERN CC(C)[C@](C)(O)CC#N 85877711 573181423 /nfs/dbraw/zinc/18/14/23/573181423.db2.gz AYRDLKQRPXCUTP-SSDOTTSWSA-N 0 0 127.187 1.307 10 30 ADEERN CC1(C)C[C@](O)(CC#N)CCO1 85879074 573181440 /nfs/dbraw/zinc/18/14/40/573181440.db2.gz NXXDOJXFHJTWLT-VIFPVBQESA-N 0 0 169.224 1.220 10 30 ADEERN CCC[C@@H](C)[C@@H](O)CC#N 85878945 573181448 /nfs/dbraw/zinc/18/14/48/573181448.db2.gz TUWBONVZJFDQSP-SFYZADRCSA-N 0 0 141.214 1.697 10 30 ADEERN C[C@@](O)(CC#N)c1cccc(F)c1 85877574 573181453 /nfs/dbraw/zinc/18/14/53/573181453.db2.gz GKWAQDOESRQRCW-SNVBAGLBSA-N 0 0 179.194 1.947 10 30 ADEERN CC(C)[C@@H]1C[C@@](O)(CC#N)CCO1 85879064 573181469 /nfs/dbraw/zinc/18/14/69/573181469.db2.gz ZJYXOCHXSQLIOT-VHSXEESVSA-N 0 0 183.251 1.466 10 30 ADEERN C=C=CC(=O)[C@@H](C)CC 238305687 573181473 /nfs/dbraw/zinc/18/14/73/573181473.db2.gz JBCYBJGGCGYCAG-ZETCQYMHSA-N 0 0 124.183 1.943 10 30 ADEERN CC[C@H](O)CC(=O)C#C[Si](C)(C)C 238305948 573181500 /nfs/dbraw/zinc/18/15/00/573181500.db2.gz HDJYUCLVDGXRQA-VIFPVBQESA-N 0 0 198.338 1.597 10 30 ADEERN C[C@](O)(CC#N)c1cccc(F)c1 85877583 573181513 /nfs/dbraw/zinc/18/15/13/573181513.db2.gz GKWAQDOESRQRCW-JTQLQIEISA-N 0 0 179.194 1.947 10 30 ADEERN CC[C@H]1C[C@@](O)(CC#N)CCO1 85879035 573181532 /nfs/dbraw/zinc/18/15/32/573181532.db2.gz GAHMLQCXYPQHLF-DTWKUNHWSA-N 0 0 169.224 1.220 10 30 ADEERN CC[C@H]1CC[C@](O)(CC#N)C1 85879187 573181559 /nfs/dbraw/zinc/18/15/59/573181559.db2.gz OYOKUEWKGNWGCJ-IUCAKERBSA-N 0 0 153.225 1.841 10 30 ADEERN CC(C)(C)C[C@H](O)CC#N 85878952 573181586 /nfs/dbraw/zinc/18/15/86/573181586.db2.gz QXHPWGAKCTYDBA-SSDOTTSWSA-N 0 0 141.214 1.697 10 30 ADEERN CCC[C@@H]1C[C@@](O)(CC#N)CCO1 85879049 573181627 /nfs/dbraw/zinc/18/16/27/573181627.db2.gz DDNWGDKXPZXKDE-NXEZZACHSA-N 0 0 183.251 1.610 10 30 ADEERN C=C[C@H](O)CC#C[C@@H](C)CC 238305135 573181646 /nfs/dbraw/zinc/18/16/46/573181646.db2.gz LYBGITLUGWMWLH-UWVGGRQHSA-N 0 0 152.237 1.973 10 30 ADEERN C#CCCC[C@]1(O)CO[C@@H](C)C1 401827387 573181660 /nfs/dbraw/zinc/18/16/60/573181660.db2.gz GZWMXSGMHJVLTM-VHSXEESVSA-N 0 0 168.236 1.330 10 30 ADEERN C[C@H](C=O)Cc1cccnc1 82762855 573181696 /nfs/dbraw/zinc/18/16/96/573181696.db2.gz PRCKHHOQUSJRJJ-QMMMGPOBSA-N 0 0 149.193 1.459 10 30 ADEERN C=C(C#C[C@@H](C)CC)[C@@H](C)O 238305085 573181777 /nfs/dbraw/zinc/18/17/77/573181777.db2.gz LPNBPSRSDZUKRG-WCBMZHEXSA-N 0 0 152.237 1.973 10 30 ADEERN CSCc1ccc(C#N)nc1 115332885 573181799 /nfs/dbraw/zinc/18/17/99/573181799.db2.gz AWQANTDURMCBBH-UHFFFAOYSA-N 0 0 164.233 1.816 10 30 ADEERN CCSC1(C#N)COC1 259356333 573181820 /nfs/dbraw/zinc/18/18/20/573181820.db2.gz ZEKNCAUBDNTUIL-UHFFFAOYSA-N 0 0 143.211 1.032 10 30 ADEERN CC(=O)c1cc2cnc(C#N)nc2[nH]1 259357646 573181849 /nfs/dbraw/zinc/18/18/49/573181849.db2.gz CYEACOPPSKAOLD-UHFFFAOYSA-N 0 0 186.174 1.032 10 30 ADEERN CC[C@@H]1[C@H](C#N)CCN1c1cc[nH]n1 259603079 573181876 /nfs/dbraw/zinc/18/18/76/573181876.db2.gz GGLDUIYRKNVRPR-DTWKUNHWSA-N 0 0 190.250 1.538 10 30 ADEERN CC[C@](C)(O)[C@]1(C#N)CCOC1 85881460 573182686 /nfs/dbraw/zinc/18/26/86/573182686.db2.gz YAYQSUPGJGNQJF-IUCAKERBSA-N 0 0 169.224 1.078 10 30 ADEERN CCO[C@](C)(Cl)C=O 238305992 573181924 /nfs/dbraw/zinc/18/19/24/573181924.db2.gz SSNZYKWXEBFJAV-YFKPBYRVSA-N 0 0 136.578 1.177 10 30 ADEERN C[C@@H]1C[C@H](C#N)CC[C@H]1O 259603067 573181941 /nfs/dbraw/zinc/18/19/41/573181941.db2.gz MGYCALFIUDXISS-BWZBUEFSSA-N 0 0 139.198 1.307 10 30 ADEERN C#C[C@@H](OC(=O)[C@@H](C)SC)C1CC1 308295117 573181995 /nfs/dbraw/zinc/18/19/95/573181995.db2.gz HQDQMFWFISQIEG-VXNVDRBHSA-N 0 0 198.287 1.693 10 30 ADEERN Cn1ccc2cc(C#N)cc(N)c21 259603093 573182033 /nfs/dbraw/zinc/18/20/33/573182033.db2.gz MHAORFBFBWMAMI-UHFFFAOYSA-N 0 0 171.203 1.632 10 30 ADEERN CC[C@@H](C#N)C1(O)CCCC1 85880424 573182844 /nfs/dbraw/zinc/18/28/44/573182844.db2.gz OQULKVHSXROQTI-QMMMGPOBSA-N 0 0 153.225 1.841 10 30 ADEERN CO[C@@](C)(CC=O)C(F)(F)F 258572218 573182066 /nfs/dbraw/zinc/18/20/66/573182066.db2.gz RQAQDOFKVVOLDU-YFKPBYRVSA-N 0 0 170.130 1.543 10 30 ADEERN Cc1ocnc1[C@@H]1C[C@H](C#N)CCN1 259603100 573182103 /nfs/dbraw/zinc/18/21/03/573182103.db2.gz GGNAKPKQOGAEDB-BDAKNGLRSA-N 0 0 191.234 1.547 10 30 ADEERN Cc1nonc1-c1noc(C#N)c1C 259357727 573182124 /nfs/dbraw/zinc/18/21/24/573182124.db2.gz CYZKDLMLJBKQIQ-UHFFFAOYSA-N 0 0 190.162 1.213 10 30 ADEERN O[C@@H](CS)c1ccccn1 257961001 573182125 /nfs/dbraw/zinc/18/21/25/573182125.db2.gz BFYYUIVXEYSMJO-ZETCQYMHSA-N 0 0 155.222 1.045 10 30 ADEERN C#CCCCc1nc(CSC)no1 308295201 573182146 /nfs/dbraw/zinc/18/21/46/573182146.db2.gz HUUVWRPBCAAQRK-UHFFFAOYSA-N 0 0 196.275 1.889 10 30 ADEERN CC[C@@H](C#N)[C@](C)(O)C(C)C 85881633 573182637 /nfs/dbraw/zinc/18/26/37/573182637.db2.gz APPNXHXJHWKTKP-DTWKUNHWSA-N 0 0 155.241 1.943 10 30 ADEERN CN(C)[C@H](S)c1ccccn1 259360333 573182185 /nfs/dbraw/zinc/18/21/85/573182185.db2.gz FXAHVIHAJDZCIW-MRVPVSSYSA-N 0 0 168.265 1.572 10 30 ADEERN CC[C@H]1CCCC(C=O)=C1O 238305346 573182205 /nfs/dbraw/zinc/18/22/05/573182205.db2.gz FRDQELWVLPFISL-JGVFFNPUSA-N 0 0 154.209 1.581 10 30 ADEERN SC1(c2ccccn2)COC1 258573331 573182234 /nfs/dbraw/zinc/18/22/34/573182234.db2.gz NOZQULUEKQSDNS-UHFFFAOYSA-N 0 0 167.233 1.237 10 30 ADEERN Cc1ccc(C[C@H](C)C=O)cn1 82762983 573182286 /nfs/dbraw/zinc/18/22/86/573182286.db2.gz CCELFAPSXXEYHS-QMMMGPOBSA-N 0 0 163.220 1.768 10 30 ADEERN C/C=C\C(=O)N[C@](C)(C#N)C(C)C 308295870 573182297 /nfs/dbraw/zinc/18/22/97/573182297.db2.gz JWTPLFLYWHZWCK-WWQCOOJYSA-N 0 0 180.251 1.617 10 30 ADEERN CC[C@H](C)[C@](C)(O)[C@@H](C)C#N 85882110 573182322 /nfs/dbraw/zinc/18/23/22/573182322.db2.gz SJIOWVKNCBEOFL-CIUDSAMLSA-N 0 0 155.241 1.943 10 30 ADEERN CCc1[nH]c(-c2cc[nH]n2)nc1C#N 259357824 573182331 /nfs/dbraw/zinc/18/23/31/573182331.db2.gz DABGGWXKRSPTLM-UHFFFAOYSA-N 0 0 187.206 1.234 10 30 ADEERN C#C[C@H](OC(=O)[C@@H](C)SC)C1CC1 308295114 573182365 /nfs/dbraw/zinc/18/23/65/573182365.db2.gz HQDQMFWFISQIEG-APPZFPTMSA-N 0 0 198.287 1.693 10 30 ADEERN CC(C)OC(=O)[C@@H]1[C@@H](C=O)C1(C)C 115343863 573182400 /nfs/dbraw/zinc/18/24/00/573182400.db2.gz DAXNHRYAZCESNW-SFYZADRCSA-N 0 0 184.235 1.409 10 30 ADEERN C=C[C@H](OC(=O)COC)C(C)(C)C 308294427 573182655 /nfs/dbraw/zinc/18/26/55/573182655.db2.gz HEXXMXBRKIRELT-QMMMGPOBSA-N 0 0 186.251 1.777 10 30 ADEERN CN[C@@H](CS)C(F)(F)F 238306527 573182428 /nfs/dbraw/zinc/18/24/28/573182428.db2.gz WXBMWSVMEZVCFN-VKHMYHEASA-N 0 0 159.176 1.067 10 30 ADEERN CC[C@@H](C#N)[C@@](C)(O)C1CC1 85881786 573182434 /nfs/dbraw/zinc/18/24/34/573182434.db2.gz YOTQSCVDMNKFDK-IONNQARKSA-N 0 0 153.225 1.697 10 30 ADEERN CC[C@H](C)C#C[C@H](O)CC 238305263 573182438 /nfs/dbraw/zinc/18/24/38/573182438.db2.gz ZZAFJSRZRVUOJI-DTWKUNHWSA-N 0 0 140.226 1.807 10 30 ADEERN CC[C@](O)(C(C)C)[C@@H](C)C#N 85882256 573182442 /nfs/dbraw/zinc/18/24/42/573182442.db2.gz OITRPOLSWCXWJI-IUCAKERBSA-N 0 0 155.241 1.943 10 30 ADEERN CC[C@@](S)(CC(C)C)C(N)=O 238305558 573182445 /nfs/dbraw/zinc/18/24/45/573182445.db2.gz HFSIWVHKWKRNAZ-MRVPVSSYSA-N 0 0 175.297 1.596 10 30 ADEERN C=C[C@H]([NH3+])c1cccc(C(=O)[O-])c1F 104682880 573182476 /nfs/dbraw/zinc/18/24/76/573182476.db2.gz OWFQTLYFMPTFTJ-QMMMGPOBSA-N 0 0 195.193 1.710 10 30 ADEERN CC[C@H](C#N)[C@@](C)(O)C1CC1 85881791 573182512 /nfs/dbraw/zinc/18/25/12/573182512.db2.gz YOTQSCVDMNKFDK-VXNVDRBHSA-N 0 0 153.225 1.697 10 30 ADEERN C=CC(=O)C(=O)[C@@H](C)CC 238305545 573182525 /nfs/dbraw/zinc/18/25/25/573182525.db2.gz CBPHCQQDIQIDQB-LURJTMIESA-N 0 0 140.182 1.357 10 30 ADEERN CC[C@@H](C#N)[C@@](C)(O)CC 85881428 573182544 /nfs/dbraw/zinc/18/25/44/573182544.db2.gz SOOVSUGIZZAIBK-YUMQZZPRSA-N 0 0 141.214 1.697 10 30 ADEERN N#C[C@@]1(C2(O)CCCC2)CCOC1 85880446 573182550 /nfs/dbraw/zinc/18/25/50/573182550.db2.gz SUVBPTGFROXWTG-VIFPVBQESA-N 0 0 181.235 1.222 10 30 ADEERN COC[C@](C)(O)C1(C#N)CCCCC1 85882655 573182570 /nfs/dbraw/zinc/18/25/70/573182570.db2.gz AFXWCTWTTHUSEZ-JTQLQIEISA-N 0 0 197.278 1.858 10 30 ADEERN Cc1cccc2c1N(CC#N)CCO2 527427877 573182571 /nfs/dbraw/zinc/18/25/71/573182571.db2.gz RLNSLWSRPXFFOS-UHFFFAOYSA-N 0 0 188.230 1.717 10 30 ADEERN N#Cc1cc(C(=O)c2ccco2)[nH]n1 259357799 573182585 /nfs/dbraw/zinc/18/25/85/573182585.db2.gz CZMOKQVCKFFTQL-UHFFFAOYSA-N 0 0 187.158 1.105 10 30 ADEERN C[C@@H]1C[C@H](C#N)CC[C@@H]1O 259603080 573182604 /nfs/dbraw/zinc/18/26/04/573182604.db2.gz MGYCALFIUDXISS-PRJMDXOYSA-N 0 0 139.198 1.307 10 30 ADEERN CC[C@@](C)(O)C1(C#N)CCC1 85881441 573182607 /nfs/dbraw/zinc/18/26/07/573182607.db2.gz ATCNBCPYLFOTKM-MRVPVSSYSA-N 0 0 153.225 1.841 10 30 ADEERN C=C[C@H](O)C(=O)OCc1cccs1 308295992 573182628 /nfs/dbraw/zinc/18/26/28/573182628.db2.gz VNLDQWYHJJXVMW-QMMMGPOBSA-N 0 0 198.243 1.338 10 30 ADEERN COC[C@@](C)(O)C1(C#N)CCCC1 85882597 573182708 /nfs/dbraw/zinc/18/27/08/573182708.db2.gz IHPYHRAKVFXSOX-SECBINFHSA-N 0 0 183.251 1.468 10 30 ADEERN CC(C)n1ncc(N)c1CS 257961835 573182776 /nfs/dbraw/zinc/18/27/76/573182776.db2.gz ULBXTDDFJOIBEP-UHFFFAOYSA-N 0 0 171.269 1.476 10 30 ADEERN C[C@H](C#N)[C@@](C)(O)C1CC1 85881758 573182808 /nfs/dbraw/zinc/18/28/08/573182808.db2.gz MKKXLOOXVSXISC-HTRCEHHLSA-N 0 0 139.198 1.307 10 30 ADEERN C[C@H](C#N)[C@]1(O)CCc2ccccc21 85880569 573182817 /nfs/dbraw/zinc/18/28/17/573182817.db2.gz MPVNVTFSDFZHBC-BXKDBHETSA-N 0 0 187.242 1.980 10 30 ADEERN CC[C@](C)(C#N)C(C)(C)O 85881265 573182823 /nfs/dbraw/zinc/18/28/23/573182823.db2.gz GSBHUJVXPIRAEC-MRVPVSSYSA-N 0 0 141.214 1.697 10 30 ADEERN C=CCC[C@]1(O)COC[C@@H]1CC 687955959 573182827 /nfs/dbraw/zinc/18/28/27/573182827.db2.gz YUFLJNHNXCLDNS-UWVGGRQHSA-N 0 0 170.252 1.740 10 30 ADEERN CC(C)n1cncc1[C@@H](O)CC#N 85879716 573184738 /nfs/dbraw/zinc/18/47/38/573184738.db2.gz LKMRKLNRLBWUFY-VIFPVBQESA-N 0 0 179.223 1.411 10 30 ADEERN CO[C@](C)(CC=O)C(F)(F)F 258572212 573184844 /nfs/dbraw/zinc/18/48/44/573184844.db2.gz RQAQDOFKVVOLDU-RXMQYKEDSA-N 0 0 170.130 1.543 10 30 ADEERN C[C@](O)(C1CC1)C1(C#N)CCC1 85881807 573185022 /nfs/dbraw/zinc/18/50/22/573185022.db2.gz XUBBJTMXACSSAI-VIFPVBQESA-N 0 0 165.236 1.841 10 30 ADEERN CC[C@](C)(O)C1(C#N)CCOCC1 85881411 573185567 /nfs/dbraw/zinc/18/55/67/573185567.db2.gz VYIYXMNCQWWBBY-VIFPVBQESA-N 0 0 183.251 1.468 10 30 ADEERN C[C@@H](C=O)Cc1cc(Cl)cnc1N 82762927 573185571 /nfs/dbraw/zinc/18/55/71/573185571.db2.gz IDSNPCLHMIBRDD-ZCFIWIBFSA-N 0 0 198.653 1.695 10 30 ADEERN Cc1ccc([C@@H](O)[C@@H](C)C#N)o1 85884120 573188125 /nfs/dbraw/zinc/18/81/25/573188125.db2.gz JBDLRCROWVLAJP-RCOVLWMOSA-N 0 0 165.192 1.781 10 30 ADEERN COCC(=O)O[C@H](C)C(C)(C)C#N 308298344 573185902 /nfs/dbraw/zinc/18/59/02/573185902.db2.gz JEPYVTDXOHGXTM-SSDOTTSWSA-N 0 0 185.223 1.114 10 30 ADEERN Cc1c(-c2ncc[nH]2)noc1C#N 259361408 573188946 /nfs/dbraw/zinc/18/89/46/573188946.db2.gz DGRMIWHDSDFHOV-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN CC[C@@](C)(C#N)C(C)(C)O 85881263 573185906 /nfs/dbraw/zinc/18/59/06/573185906.db2.gz GSBHUJVXPIRAEC-QMMMGPOBSA-N 0 0 141.214 1.697 10 30 ADEERN C#CCCCSCC(=O)OC 161029114 573185909 /nfs/dbraw/zinc/18/59/09/573185909.db2.gz DYWGKAGIBXELPO-UHFFFAOYSA-N 0 0 172.249 1.306 10 30 ADEERN CC[C@@](C)(C#N)C1(O)CCOCC1 85883067 573185912 /nfs/dbraw/zinc/18/59/12/573185912.db2.gz MTSMVJKGPHPZQU-VIFPVBQESA-N 0 0 183.251 1.468 10 30 ADEERN Cc1nc(C)c([C@@H](C)C#N)[nH]1 78320643 573185915 /nfs/dbraw/zinc/18/59/15/573185915.db2.gz PKXPZVNPRHSIGV-YFKPBYRVSA-N 0 0 149.197 1.654 10 30 ADEERN C=CCCC(=O)O[C@@H]1CCO[C@@H]1C 308298072 573190021 /nfs/dbraw/zinc/19/00/21/573190021.db2.gz KUIOPAVDQOVPHC-RKDXNWHRSA-N 0 0 184.235 1.673 10 30 ADEERN CC[C@@H]1C=C[C@H]1C=O 238300308 573184691 /nfs/dbraw/zinc/18/46/91/573184691.db2.gz KKKFYDXBMKCKNH-RQJHMYQMSA-N 0 0 110.156 1.398 10 30 ADEERN Cc1ccc(C[C@@H](C)C=O)cn1 82762982 573184717 /nfs/dbraw/zinc/18/47/17/573184717.db2.gz CCELFAPSXXEYHS-MRVPVSSYSA-N 0 0 163.220 1.768 10 30 ADEERN N#Cc1cccc2oc(=O)sc12 257961433 573184728 /nfs/dbraw/zinc/18/47/28/573184728.db2.gz GUPGQFVGRWUVRM-UHFFFAOYSA-N 0 0 177.184 1.726 10 30 ADEERN C[C@@H](C=O)Cc1ccoc1 82762979 573184748 /nfs/dbraw/zinc/18/47/48/573184748.db2.gz CSQSORQEMIRMBJ-SSDOTTSWSA-N 0 0 138.166 1.657 10 30 ADEERN CC[C@@](C)(O)[C@]1(C#N)CCOC1 85881461 573184757 /nfs/dbraw/zinc/18/47/57/573184757.db2.gz YAYQSUPGJGNQJF-BDAKNGLRSA-N 0 0 169.224 1.078 10 30 ADEERN O=CCCc1ccc2cnncc2c1 257962520 573184771 /nfs/dbraw/zinc/18/47/71/573184771.db2.gz BXDUSAPVLWXBNQ-UHFFFAOYSA-N 0 0 186.214 1.761 10 30 ADEERN CC[C@H](C)[C@@](C)(O)[C@]1(C#N)CCOC1 85882205 573186544 /nfs/dbraw/zinc/18/65/44/573186544.db2.gz YRIOIBFOQUPELQ-AXFHLTTASA-N 0 0 197.278 1.714 10 30 ADEERN COCCCC[C@@H](C)C=O 82762833 573184846 /nfs/dbraw/zinc/18/48/46/573184846.db2.gz KINNAGUIXFWEGH-MRVPVSSYSA-N 0 0 144.214 1.638 10 30 ADEERN N#Cc1noc2c(Cl)ncnc12 259360470 573184853 /nfs/dbraw/zinc/18/48/53/573184853.db2.gz GOFJFGYVBQDNPW-UHFFFAOYSA-N 0 0 180.554 1.143 10 30 ADEERN CC[C@@H](C#N)[C@](C)(O)CC 85881423 573184855 /nfs/dbraw/zinc/18/48/55/573184855.db2.gz SOOVSUGIZZAIBK-JGVFFNPUSA-N 0 0 141.214 1.697 10 30 ADEERN CC[C@H](C#N)C1(O)CCOCC1 85883088 573184886 /nfs/dbraw/zinc/18/48/86/573184886.db2.gz ZNORCYLYVPMELC-MRVPVSSYSA-N 0 0 169.224 1.078 10 30 ADEERN COc1ccc(C)c(O)c1CCC=O 257960455 573184918 /nfs/dbraw/zinc/18/49/18/573184918.db2.gz BWEQKZSVWBTZOX-UHFFFAOYSA-N 0 0 194.230 1.841 10 30 ADEERN C[C@@H](C#N)[C@]1(O)CCc2ccccc21 85880566 573184939 /nfs/dbraw/zinc/18/49/39/573184939.db2.gz MPVNVTFSDFZHBC-JOYOIKCWSA-N 0 0 187.242 1.980 10 30 ADEERN C[C@@H](C#N)[C@](C)(O)C1CC1 85881749 573184951 /nfs/dbraw/zinc/18/49/51/573184951.db2.gz MKKXLOOXVSXISC-XPUUQOCRSA-N 0 0 139.198 1.307 10 30 ADEERN CCC(O)(CC)C1(C#N)CCOCC1 85881536 573184966 /nfs/dbraw/zinc/18/49/66/573184966.db2.gz JZWMDONOZRAVNE-UHFFFAOYSA-N 0 0 197.278 1.858 10 30 ADEERN Cc1ccc(NC=NN(C)C)cc1 238306310 573184980 /nfs/dbraw/zinc/18/49/80/573184980.db2.gz BQXWGXAWFBGMSP-UHFFFAOYSA-N 0 0 177.251 1.912 10 30 ADEERN O=CCc1coc(-c2ccccn2)n1 257961361 573185072 /nfs/dbraw/zinc/18/50/72/573185072.db2.gz GKBOUNHBKOUPIF-UHFFFAOYSA-N 0 0 188.186 1.478 10 30 ADEERN C#CCCC[C@H](C)CO 82764657 573185090 /nfs/dbraw/zinc/18/50/90/573185090.db2.gz DFMBOEVQFXSXPU-QMMMGPOBSA-N 0 0 126.199 1.418 10 30 ADEERN N#C[C@]1(C2(O)CCCC2)CCOC1 85880449 573185140 /nfs/dbraw/zinc/18/51/40/573185140.db2.gz SUVBPTGFROXWTG-SECBINFHSA-N 0 0 181.235 1.222 10 30 ADEERN C[C@@](O)(C1CC1)C1(C#N)CCOCC1 85881767 573185151 /nfs/dbraw/zinc/18/51/51/573185151.db2.gz IUKYWENZOBVGBZ-SNVBAGLBSA-N 0 0 195.262 1.468 10 30 ADEERN CCC(O)(CC)[C@]1(C#N)CCOC1 85881566 573185171 /nfs/dbraw/zinc/18/51/71/573185171.db2.gz RBVIUCAHXNKQST-VIFPVBQESA-N 0 0 183.251 1.468 10 30 ADEERN C[C@@H](CC=O)c1cc(O)c(F)cc1O 257960441 573185186 /nfs/dbraw/zinc/18/51/86/573185186.db2.gz BWARHBHCSRBLPY-LURJTMIESA-N 0 0 198.193 1.929 10 30 ADEERN CC[C@@](C)(O)C1(C#N)CCOCC1 85881415 573185214 /nfs/dbraw/zinc/18/52/14/573185214.db2.gz VYIYXMNCQWWBBY-SECBINFHSA-N 0 0 183.251 1.468 10 30 ADEERN C=C[C@H](O)C[C@H](C)OCC 238305672 573185242 /nfs/dbraw/zinc/18/52/42/573185242.db2.gz KFWRESGYHFYQPK-YUMQZZPRSA-N 0 0 144.214 1.348 10 30 ADEERN CC#CCC[C@H](C)C=O 82762939 573185276 /nfs/dbraw/zinc/18/52/76/573185276.db2.gz ZLXTYNZHYQREKW-QMMMGPOBSA-N 0 0 124.183 1.625 10 30 ADEERN CC(C)(O)C1(C#N)CCC1 85881301 573185303 /nfs/dbraw/zinc/18/53/03/573185303.db2.gz AJQPPJCAOCNEQO-UHFFFAOYSA-N 0 0 139.198 1.451 10 30 ADEERN N#CC1(C2(O)CCOCC2)CCCC1 85883076 573185309 /nfs/dbraw/zinc/18/53/09/573185309.db2.gz ULDWDVFWVAMBSP-UHFFFAOYSA-N 0 0 195.262 1.612 10 30 ADEERN CC[C@H](C)C(=O)CS 238306094 573185368 /nfs/dbraw/zinc/18/53/68/573185368.db2.gz XZPGPPCEVUKCST-YFKPBYRVSA-N 0 0 132.228 1.531 10 30 ADEERN C[C@@H](C#N)C1(O)CCCC1 85880405 573185375 /nfs/dbraw/zinc/18/53/75/573185375.db2.gz QNMMTZNUSLGPHC-ZETCQYMHSA-N 0 0 139.198 1.451 10 30 ADEERN N#CCCNc1nncc2ccccc12 308885766 573185405 /nfs/dbraw/zinc/18/54/05/573185405.db2.gz SRNQVNXGZVMSKN-UHFFFAOYSA-N 0 0 198.229 1.955 10 30 ADEERN C[C@H](C#N)[C@](C)(O)C1CC1 85881751 573185457 /nfs/dbraw/zinc/18/54/57/573185457.db2.gz MKKXLOOXVSXISC-SVRRBLITSA-N 0 0 139.198 1.307 10 30 ADEERN CC(C)[C@@](C)(O)[C@@]1(C#N)CCOC1 85881687 573185475 /nfs/dbraw/zinc/18/54/75/573185475.db2.gz QZRKHUPSNLGCJL-NXEZZACHSA-N 0 0 183.251 1.324 10 30 ADEERN COc1ccc([C@@H](O)CC#N)cc1F 85879563 573185515 /nfs/dbraw/zinc/18/55/15/573185515.db2.gz UVFPJQLRIIBCPF-VIFPVBQESA-N 0 0 195.193 1.781 10 30 ADEERN CC[C@H](C#N)C1(O)CCCC1 85880426 573185523 /nfs/dbraw/zinc/18/55/23/573185523.db2.gz OQULKVHSXROQTI-MRVPVSSYSA-N 0 0 153.225 1.841 10 30 ADEERN CC[C@@](C)(O)[C@@]1(C#N)CCOC1 85881467 573185550 /nfs/dbraw/zinc/18/55/50/573185550.db2.gz YAYQSUPGJGNQJF-RKDXNWHRSA-N 0 0 169.224 1.078 10 30 ADEERN CC(C)(O)C1(C#N)CCCC1 85881268 573185554 /nfs/dbraw/zinc/18/55/54/573185554.db2.gz UPMRAEKHZTVPBQ-UHFFFAOYSA-N 0 0 153.225 1.841 10 30 ADEERN COC[C@](C)(O)C1(C#N)CCCC1 85882600 573185624 /nfs/dbraw/zinc/18/56/24/573185624.db2.gz IHPYHRAKVFXSOX-VIFPVBQESA-N 0 0 183.251 1.468 10 30 ADEERN CCc1ccc2nc(C)c(C#N)n2n1 258571130 573185629 /nfs/dbraw/zinc/18/56/29/573185629.db2.gz LGBOVJWZGBPODP-UHFFFAOYSA-N 0 0 186.218 1.472 10 30 ADEERN N#CC1(C2(O)CCCC2)CCC1 85880438 573185630 /nfs/dbraw/zinc/18/56/30/573185630.db2.gz RCUWSVANXDZVSF-UHFFFAOYSA-N 0 0 165.236 1.985 10 30 ADEERN C[C@H](C=O)Cc1cncc(F)c1 82762758 573185661 /nfs/dbraw/zinc/18/56/61/573185661.db2.gz NMBZTTKTROSHCE-ZETCQYMHSA-N 0 0 167.183 1.598 10 30 ADEERN CC(=O)[C@@H](N)c1csc(CC#N)c1 104683528 573185667 /nfs/dbraw/zinc/18/56/67/573185667.db2.gz VRXUMZICBNUUPE-SECBINFHSA-N 0 0 194.259 1.403 10 30 ADEERN CC(C)[C@](C)(O)[C@]1(C#N)CCOC1 85881679 573185875 /nfs/dbraw/zinc/18/58/75/573185875.db2.gz QZRKHUPSNLGCJL-UWVGGRQHSA-N 0 0 183.251 1.324 10 30 ADEERN CC[C@@H]1CC(=O)C(C)=C1OC 238300506 573185692 /nfs/dbraw/zinc/18/56/92/573185692.db2.gz ZHIGHZGKMQNBRQ-SSDOTTSWSA-N 0 0 154.209 1.906 10 30 ADEERN CC[C@@](O)(C(C)C)[C@]1(C#N)CCOC1 85882325 573185744 /nfs/dbraw/zinc/18/57/44/573185744.db2.gz 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/nfs/dbraw/zinc/18/59/20/573185920.db2.gz WNIGJWMPBKBCRJ-UHFFFAOYSA-N 0 0 151.209 1.022 10 30 ADEERN C=C[C@H](C)NOCC(F)(F)F 235513710 573185928 /nfs/dbraw/zinc/18/59/28/573185928.db2.gz SEBXEHMINRETSA-YFKPBYRVSA-N 0 0 169.146 1.644 10 30 ADEERN CC[C@](O)(C(C)C)[C@]1(C#N)CCOC1 85882330 573185937 /nfs/dbraw/zinc/18/59/37/573185937.db2.gz OLIJWHRSGXVQEO-QWRGUYRKSA-N 0 0 197.278 1.714 10 30 ADEERN C[C@@H]1Nc2csc(C#N)c2NC1=O 259363682 573185961 /nfs/dbraw/zinc/18/59/61/573185961.db2.gz NLBHYQVONYAWHZ-BYPYZUCNSA-N 0 0 193.231 1.372 10 30 ADEERN C[C@H](NC(=O)CCS)C1CC1 235513326 573185982 /nfs/dbraw/zinc/18/59/82/573185982.db2.gz XXDRGFQXFNTSBR-LURJTMIESA-N 0 0 173.281 1.221 10 30 ADEERN N#CCCCCNc1ncc[nH]c1=O 308513918 573185999 /nfs/dbraw/zinc/18/59/99/573185999.db2.gz LYHHQELBOHTEGJ-UHFFFAOYSA-N 0 0 192.222 1.288 10 30 ADEERN C[C@](O)(C1CC1)[C@]1(C#N)CCOC1 85881823 573186039 /nfs/dbraw/zinc/18/60/39/573186039.db2.gz VWZMPTBTKNVUAA-UWVGGRQHSA-N 0 0 181.235 1.078 10 30 ADEERN COC[C@](C)(O)C1(C#N)CCC1 85882645 573186055 /nfs/dbraw/zinc/18/60/55/573186055.db2.gz OUFFMKKURKDFPO-QMMMGPOBSA-N 0 0 169.224 1.078 10 30 ADEERN CCO[C@@]1(C)C(=O)C=CC=C1C 238306391 573186064 /nfs/dbraw/zinc/18/60/64/573186064.db2.gz OTCYXRHJXUADSX-SNVBAGLBSA-N 0 0 166.220 1.867 10 30 ADEERN COC[C@@](C)(O)C1(C#N)CCC1 85882642 573186107 /nfs/dbraw/zinc/18/61/07/573186107.db2.gz OUFFMKKURKDFPO-MRVPVSSYSA-N 0 0 169.224 1.078 10 30 ADEERN C[C@H](C#N)C1(O)Cc2ccccc2C1 85880608 573186115 /nfs/dbraw/zinc/18/61/15/573186115.db2.gz RYPLNUZUSVMJMK-SECBINFHSA-N 0 0 187.242 1.676 10 30 ADEERN CC(C)[C@@](C)(O)[C@]1(C#N)CCOC1 85881682 573186126 /nfs/dbraw/zinc/18/61/26/573186126.db2.gz QZRKHUPSNLGCJL-ZJUUUORDSA-N 0 0 183.251 1.324 10 30 ADEERN CC[C@@H](C#N)C1(O)CCOCC1 85883086 573186155 /nfs/dbraw/zinc/18/61/55/573186155.db2.gz ZNORCYLYVPMELC-QMMMGPOBSA-N 0 0 169.224 1.078 10 30 ADEERN CC(C)[C@](C)(O)[C@@H](C)C#N 85881609 573186256 /nfs/dbraw/zinc/18/62/56/573186256.db2.gz YTAOKUUQLVEWIG-YUMQZZPRSA-N 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/nfs/dbraw/zinc/18/64/52/573186452.db2.gz DJOPTUNJFOMFSC-VWYCJHECSA-N 0 0 195.262 1.468 10 30 ADEERN CC[C@@](O)(C(C)C)[C@@H](C)C#N 85882255 573186459 /nfs/dbraw/zinc/18/64/59/573186459.db2.gz OITRPOLSWCXWJI-DTWKUNHWSA-N 0 0 155.241 1.943 10 30 ADEERN N#CC[C@H](O)c1cn2ccccc2n1 85879585 573187127 /nfs/dbraw/zinc/18/71/27/573187127.db2.gz KZEULBCSBVYXMQ-VIFPVBQESA-N 0 0 187.202 1.281 10 30 ADEERN C#CCCC(=O)OCCCOCC 308298940 573187136 /nfs/dbraw/zinc/18/71/36/573187136.db2.gz JEXUCWLLEOGHBC-UHFFFAOYSA-N 0 0 184.235 1.370 10 30 ADEERN C[C@@](O)(C1CC1)C1(C#N)CCC1 85881804 573187164 /nfs/dbraw/zinc/18/71/64/573187164.db2.gz XUBBJTMXACSSAI-SECBINFHSA-N 0 0 165.236 1.841 10 30 ADEERN CC(C)(O)C1(C#N)CCOCC1 85881271 573187194 /nfs/dbraw/zinc/18/71/94/573187194.db2.gz PCYNBYGKLKZOHB-UHFFFAOYSA-N 0 0 169.224 1.078 10 30 ADEERN CC[C@H](C#N)[C@](C)(O)CC 85881426 573187216 /nfs/dbraw/zinc/18/72/16/573187216.db2.gz SOOVSUGIZZAIBK-HTQZYQBOSA-N 0 0 141.214 1.697 10 30 ADEERN COc1ccccc1[C@H](O)CCC=O 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1.515 10 30 ADEERN N#CC1([C@H](O)C2CC2)CCC1 85888898 573187917 /nfs/dbraw/zinc/18/79/17/573187917.db2.gz ZJKKKHAZUNQJOF-MRVPVSSYSA-N 0 0 151.209 1.451 10 30 ADEERN COc1cccc([C@H](O)[C@@H](C)C#N)c1 85883919 573187928 /nfs/dbraw/zinc/18/79/28/573187928.db2.gz VUMMENHSEULCAM-GZMMTYOYSA-N 0 0 191.230 1.888 10 30 ADEERN CC(C)(C#N)[C@H](O)C1CC1 85888827 573187943 /nfs/dbraw/zinc/18/79/43/573187943.db2.gz DEYLYKSKAXIFLB-SSDOTTSWSA-N 0 0 139.198 1.307 10 30 ADEERN CCC(CC)[C@H](O)[C@@H](C)C#N 85887197 573187954 /nfs/dbraw/zinc/18/79/54/573187954.db2.gz LOCUNIBVHCTFJP-IONNQARKSA-N 0 0 155.241 1.943 10 30 ADEERN CN(C)N=CNc1ccccc1 238306323 573187963 /nfs/dbraw/zinc/18/79/63/573187963.db2.gz FQDOXJASRAXMOA-UHFFFAOYSA-N 0 0 163.224 1.603 10 30 ADEERN N#CC1([C@H](O)c2cccnc2)CCC1 85885613 573187966 /nfs/dbraw/zinc/18/79/66/573187966.db2.gz DDDYAEAWFIEXMI-SNVBAGLBSA-N 0 0 188.230 1.809 10 30 ADEERN CC[C@H](C#N)[C@@H](O)C(C)C 85886192 573187974 /nfs/dbraw/zinc/18/79/74/573187974.db2.gz SDBPIJMJIOVEBC-SFYZADRCSA-N 0 0 141.214 1.553 10 30 ADEERN CC(C)[C@H](O)[C@@H](C)C#N 85886148 573187982 /nfs/dbraw/zinc/18/79/82/573187982.db2.gz UQOGGDLEEWAEGU-BQBZGAKWSA-N 0 0 127.187 1.163 10 30 ADEERN Cn1cc([C@H](O)C(C)(C)C#N)cn1 85885295 573188145 /nfs/dbraw/zinc/18/81/45/573188145.db2.gz CASKCQMICCVKTR-QMMMGPOBSA-N 0 0 179.223 1.003 10 30 ADEERN C#CCCC[C@@H](CCOCC)NN 161029399 573187998 /nfs/dbraw/zinc/18/79/98/573187998.db2.gz HBCZCJHDVCGIKU-JTQLQIEISA-N 0 0 184.283 1.048 10 30 ADEERN CC[C@@H]1C=C[C@@H]1C=O 238300227 573188016 /nfs/dbraw/zinc/18/80/16/573188016.db2.gz KKKFYDXBMKCKNH-RNFRBKRXSA-N 0 0 110.156 1.398 10 30 ADEERN N#CC1([C@H](O)[C@@H]2CCOC2)CCCC1 85888160 573188018 /nfs/dbraw/zinc/18/80/18/573188018.db2.gz PIBJGYRICGREDA-NXEZZACHSA-N 0 0 195.262 1.468 10 30 ADEERN O=C(NCCCS)c1cccnc1 78319943 573188021 /nfs/dbraw/zinc/18/80/21/573188021.db2.gz LPKSLYDPGXGNBC-UHFFFAOYSA-N 0 0 196.275 1.131 10 30 ADEERN CC[C@](S)(CC(C)C)C(N)=O 238300333 573188031 /nfs/dbraw/zinc/18/80/31/573188031.db2.gz HFSIWVHKWKRNAZ-QMMMGPOBSA-N 0 0 175.297 1.596 10 30 ADEERN N#CC1([C@@H](O)C2CC2)CCCC1 85888849 573188046 /nfs/dbraw/zinc/18/80/46/573188046.db2.gz BQWYOQDZCACCFY-VIFPVBQESA-N 0 0 165.236 1.841 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1cccs1 85885452 573188063 /nfs/dbraw/zinc/18/80/63/573188063.db2.gz BFQFXFZTXHRZFT-HTRCEHHLSA-N 0 0 167.233 1.941 10 30 ADEERN CC[C@H](C#N)[C@H](O)C(C)C 85886182 573188086 /nfs/dbraw/zinc/18/80/86/573188086.db2.gz SDBPIJMJIOVEBC-HTQZYQBOSA-N 0 0 141.214 1.553 10 30 ADEERN SCCCNc1cccnc1 142115590 573188094 /nfs/dbraw/zinc/18/80/94/573188094.db2.gz YZMICPSVXIBCAC-UHFFFAOYSA-N 0 0 168.265 1.813 10 30 ADEERN Cc1ccc([C@H](O)[C@@H](C)C#N)o1 85884118 573188931 /nfs/dbraw/zinc/18/89/31/573188931.db2.gz JBDLRCROWVLAJP-IMTBSYHQSA-N 0 0 165.192 1.781 10 30 ADEERN N#CCC1(c2ccccn2)COC1 258573483 573188932 /nfs/dbraw/zinc/18/89/32/573188932.db2.gz NRUAKYSRBKDCGJ-UHFFFAOYSA-N 0 0 174.203 1.263 10 30 ADEERN CC[C@](C)(C#N)[C@@H](O)C(C)C 85886142 573188106 /nfs/dbraw/zinc/18/81/06/573188106.db2.gz HLBVQOSANVMWTA-DTWKUNHWSA-N 0 0 155.241 1.943 10 30 ADEERN CC[C@H](O)C#COC(C)(C)C 238302544 573188160 /nfs/dbraw/zinc/18/81/60/573188160.db2.gz PEEJEIMMLPNNIZ-QMMMGPOBSA-N 0 0 156.225 1.533 10 30 ADEERN OCC/N=C/c1ccccc1Cl 142249768 573188165 /nfs/dbraw/zinc/18/81/65/573188165.db2.gz JEEZFSSMGCXAOT-YRNVUSSQSA-N 0 0 183.638 1.751 10 30 ADEERN C#CCCCCC(=O)N[C@@H]1C[C@@H]1C 308298012 573188172 /nfs/dbraw/zinc/18/81/72/573188172.db2.gz KSNSAGFVPDKQTN-VHSXEESVSA-N 0 0 179.263 1.705 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1ccsc1 85884953 573188184 /nfs/dbraw/zinc/18/81/84/573188184.db2.gz VPYHAJYFDRWERG-POYBYMJQSA-N 0 0 167.233 1.941 10 30 ADEERN CCO[C@]1(C=O)CCC=CO1 238306701 573188189 /nfs/dbraw/zinc/18/81/89/573188189.db2.gz ORASHSRMXDHLPV-MRVPVSSYSA-N 0 0 156.181 1.242 10 30 ADEERN N#CC1([C@@H](O)[C@H]2CCOC2)CCC1 85888221 573188240 /nfs/dbraw/zinc/18/82/40/573188240.db2.gz YLOGMIVAWOIXLV-IUCAKERBSA-N 0 0 181.235 1.078 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1cnn(C)c1 85885338 573188257 /nfs/dbraw/zinc/18/82/57/573188257.db2.gz SURSJJDKTYYAQQ-IONNQARKSA-N 0 0 179.223 1.003 10 30 ADEERN C/C(=C\Br)C(C#N)C#N 223600337 573188297 /nfs/dbraw/zinc/18/82/97/573188297.db2.gz SMEMVJXRVNTASH-GORDUTHDSA-N 0 0 185.024 1.948 10 30 ADEERN CC(C)(C#N)[C@@H](O)c1ccco1 85884499 573188300 /nfs/dbraw/zinc/18/83/00/573188300.db2.gz DAKVEDYQIDNRIB-QMMMGPOBSA-N 0 0 165.192 1.863 10 30 ADEERN CC[C@@](C)(C#N)[C@H](O)C(C)C 85886135 573188305 /nfs/dbraw/zinc/18/83/05/573188305.db2.gz HLBVQOSANVMWTA-BDAKNGLRSA-N 0 0 155.241 1.943 10 30 ADEERN CC(/C=N/N(C)C)=C\Cl 238306164 573188321 /nfs/dbraw/zinc/18/83/21/573188321.db2.gz BXRKKIBYIHQQNG-HLQBBKRNSA-N 0 0 146.621 1.676 10 30 ADEERN N#CC1([C@H](O)c2ccncc2)CCC1 85884686 573188324 /nfs/dbraw/zinc/18/83/24/573188324.db2.gz YYGFSPDZCFDFME-SNVBAGLBSA-N 0 0 188.230 1.809 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1cccnc1 85885560 573188369 /nfs/dbraw/zinc/18/83/69/573188369.db2.gz YRNNXFVRAMALMY-CBAPKCEASA-N 0 0 162.192 1.275 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1ccncc1 85884625 573188428 /nfs/dbraw/zinc/18/84/28/573188428.db2.gz UBHPFTHMBDLJIY-CBAPKCEASA-N 0 0 162.192 1.275 10 30 ADEERN CCCNC(C)=CC(C)=O 104685605 573188458 /nfs/dbraw/zinc/18/84/58/573188458.db2.gz JGNOHDJJUHWGBD-VOTSOKGWSA-N 0 0 141.214 1.479 10 30 ADEERN CC[C@](C)(C#N)[C@@H](O)[C@@H]1CCOC1 85888128 573188460 /nfs/dbraw/zinc/18/84/60/573188460.db2.gz GKOTWMIRQIOPAW-KXUCPTDWSA-N 0 0 183.251 1.324 10 30 ADEERN C=CCCC(=O)O[C@@H](C)COCC 308298272 573188471 /nfs/dbraw/zinc/18/84/71/573188471.db2.gz IZQURMQNINCMPE-VIFPVBQESA-N 0 0 186.251 1.921 10 30 ADEERN CC[C@@H](C)[C@@H](O)C(C)(C)C#N 85888490 573188482 /nfs/dbraw/zinc/18/84/82/573188482.db2.gz UPFCPVSALOMVTF-HTQZYQBOSA-N 0 0 155.241 1.943 10 30 ADEERN C=C[C@H](C)NOC(C)(C)C 235512690 573188497 /nfs/dbraw/zinc/18/84/97/573188497.db2.gz DKCKRCKDFMXVRR-ZETCQYMHSA-N 0 0 143.230 1.881 10 30 ADEERN CC(C)(C#N)[C@H](O)c1ccccn1 85885647 573188508 /nfs/dbraw/zinc/18/85/08/573188508.db2.gz 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/nfs/dbraw/zinc/18/86/18/573188618.db2.gz WXUXKQZCXIEVJD-POYBYMJQSA-N 0 0 154.234 1.637 10 30 ADEERN CC[C@H](C)[C@@H](O)[C@H](C#N)CC 85888551 573188652 /nfs/dbraw/zinc/18/86/52/573188652.db2.gz HSUQBLCSWYJUSG-XHNCKOQMSA-N 0 0 155.241 1.943 10 30 ADEERN NC=C1C(=O)Sc2ccccc21 222743865 573188659 /nfs/dbraw/zinc/18/86/59/573188659.db2.gz RCCNOIJPDPGGLJ-FNORWQNLSA-N 0 0 177.228 1.619 10 30 ADEERN C#C[C@@](C)(OC(=O)NC)C1CC1 238300341 573188665 /nfs/dbraw/zinc/18/86/65/573188665.db2.gz UZZGIFPBVRGERR-SECBINFHSA-N 0 0 167.208 1.144 10 30 ADEERN CCOC[C@@H](C)OC(C)(C)C=O 387535695 573188668 /nfs/dbraw/zinc/18/86/68/573188668.db2.gz NMPOQVXWHPLNQM-MRVPVSSYSA-N 0 0 174.240 1.406 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1ccccn1 85885651 573188671 /nfs/dbraw/zinc/18/86/71/573188671.db2.gz OYEHLVAESRMKIB-CBAPKCEASA-N 0 0 162.192 1.275 10 30 ADEERN CC[C@]1(C)NC(=O)N(CCC#N)C1=N 238306178 573188693 /nfs/dbraw/zinc/18/86/93/573188693.db2.gz ZZQILUXBKKQITN-VIFPVBQESA-N 0 0 194.238 1.071 10 30 ADEERN CC[C@H](O)C#CCOC(C)(C)C 238302494 573188707 /nfs/dbraw/zinc/18/87/07/573188707.db2.gz VNPDHRPHYDLHAR-VIFPVBQESA-N 0 0 170.252 1.576 10 30 ADEERN N#Cc1ccc2c(c1O)OCCCO2 257962652 573188719 /nfs/dbraw/zinc/18/87/19/573188719.db2.gz BYWJULMKHNOAGL-UHFFFAOYSA-N 0 0 191.186 1.425 10 30 ADEERN Cc1ocnc1[C@H]1C[C@H](C#N)CCN1 259603109 573188744 /nfs/dbraw/zinc/18/87/44/573188744.db2.gz GGNAKPKQOGAEDB-RKDXNWHRSA-N 0 0 191.234 1.547 10 30 ADEERN N#C[C@@]1(c2ccco2)CCCN1 258573792 573188765 /nfs/dbraw/zinc/18/87/65/573188765.db2.gz GMBJRDPHRTWZMQ-SECBINFHSA-N 0 0 162.192 1.382 10 30 ADEERN CC(C)(C#N)[C@@H](O)C1CC1 85888830 573188771 /nfs/dbraw/zinc/18/87/71/573188771.db2.gz DEYLYKSKAXIFLB-ZETCQYMHSA-N 0 0 139.198 1.307 10 30 ADEERN N#CC1([C@@H](O)C2CC2)CCOCC1 85888851 573188806 /nfs/dbraw/zinc/18/88/06/573188806.db2.gz UUOQZGQLMSRMJG-VIFPVBQESA-N 0 0 181.235 1.078 10 30 ADEERN Cn1c(C#N)cnc1C(C)(C)C 259363844 573188810 /nfs/dbraw/zinc/18/88/10/573188810.db2.gz NNKWKWNYLIMSAJ-UHFFFAOYSA-N 0 0 163.224 1.589 10 30 ADEERN COc1ccc([C@@H](O)[C@@H](C)C#N)cc1 85883707 573188832 /nfs/dbraw/zinc/18/88/32/573188832.db2.gz WFLSTNVHDQLMKH-KWQFWETISA-N 0 0 191.230 1.888 10 30 ADEERN C#CCO/C(C)=C\[C@@H](O)CC 238316347 573188836 /nfs/dbraw/zinc/18/88/36/573188836.db2.gz PYJKSHCVGHDZOJ-FUOZMLNRSA-N 0 0 154.209 1.311 10 30 ADEERN C=CCCC(=O)O[C@H]1CCO[C@@H]1C 308298067 573188895 /nfs/dbraw/zinc/18/88/95/573188895.db2.gz KUIOPAVDQOVPHC-BDAKNGLRSA-N 0 0 184.235 1.673 10 30 ADEERN CC(C)(C#N)[C@H](O)c1ccco1 85884494 573188903 /nfs/dbraw/zinc/18/89/03/573188903.db2.gz DAKVEDYQIDNRIB-MRVPVSSYSA-N 0 0 165.192 1.863 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1cccnc1 85885588 573188945 /nfs/dbraw/zinc/18/89/45/573188945.db2.gz JOTOFJANDBVWDX-SCZZXKLOSA-N 0 0 176.219 1.665 10 30 ADEERN CCC[C@@H](C#N)C(=O)N1CC=CC1 308299153 573190395 /nfs/dbraw/zinc/19/03/95/573190395.db2.gz ZLFAZNFCAWPMFI-VIFPVBQESA-N 0 0 178.235 1.325 10 30 ADEERN N#C[C@@]1([C@@H](O)c2ccco2)CCOC1 85884583 573189514 /nfs/dbraw/zinc/18/95/14/573189514.db2.gz GINGMTAIWILXFV-UWVGGRQHSA-N 0 0 193.202 1.243 10 30 ADEERN CC(C)(C#N)[C@@H](O)c1ccccn1 85885649 573189538 /nfs/dbraw/zinc/18/95/38/573189538.db2.gz NWPXRZYHHSGMRZ-VIFPVBQESA-N 0 0 176.219 1.665 10 30 ADEERN C[C@H](C#N)[C@H](O)c1ccsc1 85884950 573189556 /nfs/dbraw/zinc/18/95/56/573189556.db2.gz VPYHAJYFDRWERG-SVRRBLITSA-N 0 0 167.233 1.941 10 30 ADEERN COc1ccccc1[C@H](O)[C@@H](C)C#N 85883806 573189574 /nfs/dbraw/zinc/18/95/74/573189574.db2.gz NSPLSWKHZKWZMF-GZMMTYOYSA-N 0 0 191.230 1.888 10 30 ADEERN COc1ccccc1[C@@H](O)CCC=O 308514053 573189582 /nfs/dbraw/zinc/18/95/82/573189582.db2.gz DLLWSMSTHQTSMK-JTQLQIEISA-N 0 0 194.230 1.708 10 30 ADEERN C=CC/N=C(\C)c1ncc[nH]1 104690353 573189596 /nfs/dbraw/zinc/18/95/96/573189596.db2.gz XRGHDWPZAFZVQH-VQHVLOKHSA-N 0 0 149.197 1.405 10 30 ADEERN CC1(C=NN[C@@H]2CCCOC2)CC1 308297416 573189647 /nfs/dbraw/zinc/18/96/47/573189647.db2.gz KPILQYQVDDUFRI-SECBINFHSA-N 0 0 182.267 1.541 10 30 ADEERN CC[C@@](C)(C#N)[C@@H](O)C1CC1 85888820 573189687 /nfs/dbraw/zinc/18/96/87/573189687.db2.gz QPCVJALYFQSSER-IUCAKERBSA-N 0 0 153.225 1.697 10 30 ADEERN C=CCCC(=O)COC(=O)/C=C\C 308299342 573189692 /nfs/dbraw/zinc/18/96/92/573189692.db2.gz LCFPFMYHGSDAQS-XQRVVYSFSA-N 0 0 182.219 1.641 10 30 ADEERN [NH3+][C@@H](C(=O)[O-])C1(S)CCCCC1 115357484 573189694 /nfs/dbraw/zinc/18/96/94/573189694.db2.gz WXHIILCNRWMHLC-LURJTMIESA-N 0 0 189.280 1.031 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1cccs1 85885437 573189720 /nfs/dbraw/zinc/18/97/20/573189720.db2.gz BFQFXFZTXHRZFT-XPUUQOCRSA-N 0 0 167.233 1.941 10 30 ADEERN C=CCC(C)(C)COC(=O)[C@@H](C)O 308297839 573189742 /nfs/dbraw/zinc/18/97/42/573189742.db2.gz XPTZRMFZIQMLSD-MRVPVSSYSA-N 0 0 186.251 1.513 10 30 ADEERN COC1=CC(C)=CC(=O)C1(F)F 142128000 573189797 /nfs/dbraw/zinc/18/97/97/573189797.db2.gz ZYCZZMTZQHDWBL-UHFFFAOYSA-N 0 0 174.146 1.681 10 30 ADEERN CC[C@]1(C(N)=O)O[C@H]1c1ccccc1 238301639 573189806 /nfs/dbraw/zinc/18/98/06/573189806.db2.gz 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/nfs/dbraw/zinc/18/98/97/573189897.db2.gz QHPLZAKNSNFEST-MRVPVSSYSA-N 0 0 182.219 1.823 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1ccco1 85884533 573189906 /nfs/dbraw/zinc/18/99/06/573189906.db2.gz HODQKUQHFKXVOR-APPZFPTMSA-N 0 0 165.192 1.863 10 30 ADEERN N#CC1([C@H](O)[C@@H]2CCOC2)CCC1 85888216 573189922 /nfs/dbraw/zinc/18/99/22/573189922.db2.gz YLOGMIVAWOIXLV-RKDXNWHRSA-N 0 0 181.235 1.078 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)C(C)C 85886137 573189951 /nfs/dbraw/zinc/18/99/51/573189951.db2.gz HLBVQOSANVMWTA-RKDXNWHRSA-N 0 0 155.241 1.943 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1cccnc1 85885587 573190574 /nfs/dbraw/zinc/19/05/74/573190574.db2.gz JOTOFJANDBVWDX-WPRPVWTQSA-N 0 0 176.219 1.665 10 30 ADEERN COc1ccc(/C(C)=N/N)c(OC)c1 142131119 573189957 /nfs/dbraw/zinc/18/99/57/573189957.db2.gz ZZUYDNPRDTYKDT-KPKJPENVSA-N 0 0 194.234 1.387 10 30 ADEERN Cn1cc([C@@H](O)C(C)(C)C#N)cn1 85885292 573189958 /nfs/dbraw/zinc/18/99/58/573189958.db2.gz CASKCQMICCVKTR-MRVPVSSYSA-N 0 0 179.223 1.003 10 30 ADEERN N#CC1([C@@H](O)[C@@H]2CCOC2)CCC1 85888218 573189966 /nfs/dbraw/zinc/18/99/66/573189966.db2.gz YLOGMIVAWOIXLV-BDAKNGLRSA-N 0 0 181.235 1.078 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1ccncc1 85884663 573189976 /nfs/dbraw/zinc/18/99/76/573189976.db2.gz OKRRTAZIFMIHMO-WCBMZHEXSA-N 0 0 176.219 1.665 10 30 ADEERN N#CC1([C@@H](O)C2CC2)CCC1 85888902 573190009 /nfs/dbraw/zinc/19/00/09/573190009.db2.gz ZJKKKHAZUNQJOF-QMMMGPOBSA-N 0 0 151.209 1.451 10 30 ADEERN CSc1ccc(/C=N/O)o1 115384364 573190016 /nfs/dbraw/zinc/19/00/16/573190016.db2.gz CPXXWSZOIHNGNY-QPJJXVBHSA-N 0 0 157.194 1.810 10 30 ADEERN COc1ccccc1[C@@H](O)[C@@H](C)C#N 85883800 573190026 /nfs/dbraw/zinc/19/00/26/573190026.db2.gz NSPLSWKHZKWZMF-KWQFWETISA-N 0 0 191.230 1.888 10 30 ADEERN C#CCCC(=O)OCCCCCO 308202034 573190046 /nfs/dbraw/zinc/19/00/46/573190046.db2.gz ZBKPZYWWGMDVIV-UHFFFAOYSA-N 0 0 184.235 1.106 10 30 ADEERN Cc1cnn(CC(C)(C)C#N)c1 260112045 573190053 /nfs/dbraw/zinc/19/00/53/573190053.db2.gz PLJKSXOFSYWKPZ-UHFFFAOYSA-N 0 0 163.224 1.741 10 30 ADEERN Cc1ccn2nc(CC#N)cc2c1 74310502 573190116 /nfs/dbraw/zinc/19/01/16/573190116.db2.gz CKDIOLJLUSGGME-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN Cn1ccn(-c2ccc(C#N)cc2)c1=O 258238511 573190119 /nfs/dbraw/zinc/19/01/19/573190119.db2.gz WMWSYXDRNATLOG-UHFFFAOYSA-N 0 0 199.213 1.048 10 30 ADEERN N#C[C@@]1([C@H](O)c2ccco2)CCOC1 85884586 573190148 /nfs/dbraw/zinc/19/01/48/573190148.db2.gz GINGMTAIWILXFV-ZJUUUORDSA-N 0 0 193.202 1.243 10 30 ADEERN CCC(CC)[C@@H](O)[C@@H](C)C#N 85887200 573190580 /nfs/dbraw/zinc/19/05/80/573190580.db2.gz LOCUNIBVHCTFJP-CBAPKCEASA-N 0 0 155.241 1.943 10 30 ADEERN N#C[C@]1([C@@H](O)c2ccco2)CCOC1 85884593 573190162 /nfs/dbraw/zinc/19/01/62/573190162.db2.gz GINGMTAIWILXFV-VHSXEESVSA-N 0 0 193.202 1.243 10 30 ADEERN COc1ccc([C@H](O)[C@@H](C)C#N)cc1 85883712 573190228 /nfs/dbraw/zinc/19/02/28/573190228.db2.gz WFLSTNVHDQLMKH-GZMMTYOYSA-N 0 0 191.230 1.888 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1ccco1 85884514 573190248 /nfs/dbraw/zinc/19/02/48/573190248.db2.gz AWUOICSEDBQFLB-HTRCEHHLSA-N 0 0 151.165 1.473 10 30 ADEERN CC[C@H](C)[C@@H](O)C1(C#N)CCOCC1 85888525 573190258 /nfs/dbraw/zinc/19/02/58/573190258.db2.gz WJCJZNPQBJLOBH-VHSXEESVSA-N 0 0 197.278 1.714 10 30 ADEERN Cc1ncc(C#N)n1-c1ccccn1 259363783 573190274 /nfs/dbraw/zinc/19/02/74/573190274.db2.gz NMDCLQSXPNOVPL-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN N#CC1([C@@H](O)[C@@H]2CCOC2)CCCC1 85888163 573190277 /nfs/dbraw/zinc/19/02/77/573190277.db2.gz PIBJGYRICGREDA-ZJUUUORDSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1ccco1 85884502 573190285 /nfs/dbraw/zinc/19/02/85/573190285.db2.gz AWUOICSEDBQFLB-XPUUQOCRSA-N 0 0 151.165 1.473 10 30 ADEERN COc1cc(F)c(O)cc1CCC=O 257962691 573190333 /nfs/dbraw/zinc/19/03/33/573190333.db2.gz BZQVFOSKGOUJCS-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1ccccn1 85885658 573190343 /nfs/dbraw/zinc/19/03/43/573190343.db2.gz OYEHLVAESRMKIB-IONNQARKSA-N 0 0 162.192 1.275 10 30 ADEERN CCOC[C@H]1CCN([C@H](C)C#N)C1 308298263 573190350 /nfs/dbraw/zinc/19/03/50/573190350.db2.gz IZEGMWYTJARLSR-ZJUUUORDSA-N 0 0 182.267 1.257 10 30 ADEERN CC[C@@H](C#N)[C@H](O)C(C)C 85886178 573190407 /nfs/dbraw/zinc/19/04/07/573190407.db2.gz SDBPIJMJIOVEBC-JGVFFNPUSA-N 0 0 141.214 1.553 10 30 ADEERN CNC=CC(=O)CC(C)C 104685599 573190432 /nfs/dbraw/zinc/19/04/32/573190432.db2.gz ZWKWJUGNEZZEKT-SNAWJCMRSA-N 0 0 141.214 1.335 10 30 ADEERN COc1ccccc1[C@@H](O)[C@H](C)C#N 85883803 573190465 /nfs/dbraw/zinc/19/04/65/573190465.db2.gz NSPLSWKHZKWZMF-KCJUWKMLSA-N 0 0 191.230 1.888 10 30 ADEERN CC[C@@](C)(C#N)[C@H](O)C1CC1 85888813 573190475 /nfs/dbraw/zinc/19/04/75/573190475.db2.gz QPCVJALYFQSSER-BDAKNGLRSA-N 0 0 153.225 1.697 10 30 ADEERN N#C[C@H]1Oc2ccc([N+](=O)[O-])cc2O1 115380249 573190557 /nfs/dbraw/zinc/19/05/57/573190557.db2.gz YRRJOULGUFXHCK-QMMMGPOBSA-N 0 0 192.130 1.216 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1cccnc1 85885590 573190492 /nfs/dbraw/zinc/19/04/92/573190492.db2.gz JOTOFJANDBVWDX-WCBMZHEXSA-N 0 0 176.219 1.665 10 30 ADEERN Cc1c(-c2cccnn2)noc1C#N 259361435 573190514 /nfs/dbraw/zinc/19/05/14/573190514.db2.gz DGVNNZWNTBJRJR-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN N#CC1([C@H](O)c2ccccn2)CCC1 85885706 573190515 /nfs/dbraw/zinc/19/05/15/573190515.db2.gz CABQRYFKCRQJDD-SNVBAGLBSA-N 0 0 188.230 1.809 10 30 ADEERN CC[C@H](C)[C@@H](O)[C@]1(C#N)CCOC1 85888614 573190538 /nfs/dbraw/zinc/19/05/38/573190538.db2.gz ZSZPCUKJQUPIDT-AEJSXWLSSA-N 0 0 183.251 1.324 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1ccncc1 85884667 573190555 /nfs/dbraw/zinc/19/05/55/573190555.db2.gz OKRRTAZIFMIHMO-PSASIEDQSA-N 0 0 176.219 1.665 10 30 ADEERN CC[C@@H](C)[S@@](=O)CC#N 82788411 573194937 /nfs/dbraw/zinc/19/49/37/573194937.db2.gz ISFBFUSRSHGURU-HZGVNTEJSA-N 0 0 145.227 1.057 10 30 ADEERN Cn1cccc1[C@H]1CO1 142196503 573190616 /nfs/dbraw/zinc/19/06/16/573190616.db2.gz VOHREXDSNQHPJG-SSDOTTSWSA-N 0 0 123.155 1.096 10 30 ADEERN CC[C@@H](C)[C@H](O)C1(C#N)CCOCC1 85888517 573190625 /nfs/dbraw/zinc/19/06/25/573190625.db2.gz WJCJZNPQBJLOBH-ZJUUUORDSA-N 0 0 197.278 1.714 10 30 ADEERN CC(C)[C@@H](O)C1(C#N)CCOCC1 85886173 573190633 /nfs/dbraw/zinc/19/06/33/573190633.db2.gz OKOVTPSCQAOCNW-SECBINFHSA-N 0 0 183.251 1.324 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)C1CC1 85888816 573191157 /nfs/dbraw/zinc/19/11/57/573191157.db2.gz QPCVJALYFQSSER-RKDXNWHRSA-N 0 0 153.225 1.697 10 30 ADEERN C[C@H](C#N)[C@H](O)c1cccs1 85885444 573190669 /nfs/dbraw/zinc/19/06/69/573190669.db2.gz BFQFXFZTXHRZFT-SVRRBLITSA-N 0 0 167.233 1.941 10 30 ADEERN CC[C@H](C)[C@H](O)[C@H](C#N)CC 85888545 573190679 /nfs/dbraw/zinc/19/06/79/573190679.db2.gz HSUQBLCSWYJUSG-CIUDSAMLSA-N 0 0 155.241 1.943 10 30 ADEERN COc1cccc([C@@H](O)[C@H](C)C#N)c1 85883917 573190694 /nfs/dbraw/zinc/19/06/94/573190694.db2.gz VUMMENHSEULCAM-KCJUWKMLSA-N 0 0 191.230 1.888 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)[C@@H]1CCOC1 85888123 573191163 /nfs/dbraw/zinc/19/11/63/573191163.db2.gz GKOTWMIRQIOPAW-OPRDCNLKSA-N 0 0 183.251 1.324 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1ccccn1 85885661 573190711 /nfs/dbraw/zinc/19/07/11/573190711.db2.gz OYEHLVAESRMKIB-VXNVDRBHSA-N 0 0 162.192 1.275 10 30 ADEERN CNC(=O)Oc1ccc(/C=N/O)cc1 238301696 573190725 /nfs/dbraw/zinc/19/07/25/573190725.db2.gz FGLPFXWVMGBVSG-IZZDOVSWSA-N 0 0 194.190 1.213 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1cccnc1 85885567 573190739 /nfs/dbraw/zinc/19/07/39/573190739.db2.gz YRNNXFVRAMALMY-IONNQARKSA-N 0 0 162.192 1.275 10 30 ADEERN COc1ccc([C@@H](O)[C@H](C)C#N)cc1 85883708 573190779 /nfs/dbraw/zinc/19/07/79/573190779.db2.gz WFLSTNVHDQLMKH-KCJUWKMLSA-N 0 0 191.230 1.888 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)C(C)C 85886188 573190811 /nfs/dbraw/zinc/19/08/11/573190811.db2.gz SDBPIJMJIOVEBC-YUMQZZPRSA-N 0 0 141.214 1.553 10 30 ADEERN CCC[C@@H](O)[C@H](C#N)CC 85890253 573196325 /nfs/dbraw/zinc/19/63/25/573196325.db2.gz DZFXAWSSXLWGRW-JGVFFNPUSA-N 0 0 141.214 1.697 10 30 ADEERN CC[C@@](C)(C#N)[C@@H](O)c1cnn(C)c1 85885283 573190829 /nfs/dbraw/zinc/19/08/29/573190829.db2.gz OJZRRPLDQIRERK-UWVGGRQHSA-N 0 0 193.250 1.393 10 30 ADEERN CC[C@H](C)[C@@H](O)[C@@H](C)C#N 85888502 573190839 /nfs/dbraw/zinc/19/08/39/573190839.db2.gz VAYOFRWRBNOHIY-BIIVOSGPSA-N 0 0 141.214 1.553 10 30 ADEERN C#CCCCCC(=O)N[C@H]1C[C@H]1C 308298013 573190848 /nfs/dbraw/zinc/19/08/48/573190848.db2.gz KSNSAGFVPDKQTN-ZJUUUORDSA-N 0 0 179.263 1.705 10 30 ADEERN C=CC(C)(C)C#C[C@@H](O)CC 238302306 573190859 /nfs/dbraw/zinc/19/08/59/573190859.db2.gz XZWYTSTYINYKKF-VIFPVBQESA-N 0 0 152.237 1.973 10 30 ADEERN N#CC1([C@@H](O)[C@H]2CCOC2)CCCC1 85888170 573190876 /nfs/dbraw/zinc/19/08/76/573190876.db2.gz PIBJGYRICGREDA-UWVGGRQHSA-N 0 0 195.262 1.468 10 30 ADEERN N#Cc1cccc(NC2COC2)c1 84696661 573190905 /nfs/dbraw/zinc/19/09/05/573190905.db2.gz VEIPPMTUFNWEQE-UHFFFAOYSA-N 0 0 174.203 1.369 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1ccsc1 85884958 573190907 /nfs/dbraw/zinc/19/09/07/573190907.db2.gz VPYHAJYFDRWERG-HTRCEHHLSA-N 0 0 167.233 1.941 10 30 ADEERN CCC(Cl)(Cl)C=O 115371886 573190915 /nfs/dbraw/zinc/19/09/15/573190915.db2.gz XAAIVSKISGLEHB-UHFFFAOYSA-N 0 0 140.997 1.769 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1ccsc1 85884946 573190941 /nfs/dbraw/zinc/19/09/41/573190941.db2.gz VPYHAJYFDRWERG-XPUUQOCRSA-N 0 0 167.233 1.941 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1ccncc1 85884633 573190979 /nfs/dbraw/zinc/19/09/79/573190979.db2.gz UBHPFTHMBDLJIY-IONNQARKSA-N 0 0 162.192 1.275 10 30 ADEERN C[C@H](C#N)[C@H](O)c1ccncc1 85884629 573190989 /nfs/dbraw/zinc/19/09/89/573190989.db2.gz UBHPFTHMBDLJIY-APPZFPTMSA-N 0 0 162.192 1.275 10 30 ADEERN CC[C@H](C)[C@@](C)(CO)CS 238301852 573190999 /nfs/dbraw/zinc/19/09/99/573190999.db2.gz UEJQAHTTWRNYIJ-YUMQZZPRSA-N 0 0 162.298 1.961 10 30 ADEERN C=C(C)C(=O)NCC(C)(C)C 142120338 573191008 /nfs/dbraw/zinc/19/10/08/573191008.db2.gz FOMXZPONTPOGEN-UHFFFAOYSA-N 0 0 155.241 1.725 10 30 ADEERN Cc1c[nH]nc1-c1cc(C#N)on1 259361620 573191055 /nfs/dbraw/zinc/19/10/55/573191055.db2.gz DJAKEXATOKKSPF-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN CN1CCN[C@H]1c1ccc(C#N)cc1 238301626 573191091 /nfs/dbraw/zinc/19/10/91/573191091.db2.gz QNPKAUPHAZQNSM-LLVKDONJSA-N 0 0 187.246 1.092 10 30 ADEERN CC[C@H](C)[C@H](O)[C@@H](C)C#N 85888499 573191137 /nfs/dbraw/zinc/19/11/37/573191137.db2.gz VAYOFRWRBNOHIY-FXQIFTODSA-N 0 0 141.214 1.553 10 30 ADEERN COc1cccc([C@@H](O)[C@@H](C)C#N)c1 85883914 573191144 /nfs/dbraw/zinc/19/11/44/573191144.db2.gz VUMMENHSEULCAM-KWQFWETISA-N 0 0 191.230 1.888 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1ccccn1 85885681 573191203 /nfs/dbraw/zinc/19/12/03/573191203.db2.gz SUIONRAMXSQMBO-WCBMZHEXSA-N 0 0 176.219 1.665 10 30 ADEERN CC(C)(C#N)[C@H](O)c1cccnc1 85885557 573191206 /nfs/dbraw/zinc/19/12/06/573191206.db2.gz BWXFPKUZVQRNGJ-SECBINFHSA-N 0 0 176.219 1.665 10 30 ADEERN CC(C)[C@@H](O)[C@H](C)C#N 85886163 573191224 /nfs/dbraw/zinc/19/12/24/573191224.db2.gz UQOGGDLEEWAEGU-RNFRBKRXSA-N 0 0 127.187 1.163 10 30 ADEERN COc1cccc([C@H](O)[C@H](C)C#N)c1 85883922 573191259 /nfs/dbraw/zinc/19/12/59/573191259.db2.gz VUMMENHSEULCAM-LDYMZIIASA-N 0 0 191.230 1.888 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1ccccn1 85885682 573191286 /nfs/dbraw/zinc/19/12/86/573191286.db2.gz SUIONRAMXSQMBO-PSASIEDQSA-N 0 0 176.219 1.665 10 30 ADEERN N#CC1([C@@H](O)c2ccccn2)CCC1 85885701 573191295 /nfs/dbraw/zinc/19/12/95/573191295.db2.gz CABQRYFKCRQJDD-JTQLQIEISA-N 0 0 188.230 1.809 10 30 ADEERN COc1ccccc1[C@H](O)[C@H](C)C#N 85883810 573191323 /nfs/dbraw/zinc/19/13/23/573191323.db2.gz NSPLSWKHZKWZMF-LDYMZIIASA-N 0 0 191.230 1.888 10 30 ADEERN [N-]=[N+]=Nc1ncnc(N=[N+]=[N-])n1 142119594 573191354 /nfs/dbraw/zinc/19/13/54/573191354.db2.gz HFRGKMBMACYLLP-UHFFFAOYSA-N 0 0 163.104 1.755 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1ccco1 85884512 573191357 /nfs/dbraw/zinc/19/13/57/573191357.db2.gz AWUOICSEDBQFLB-POYBYMJQSA-N 0 0 151.165 1.473 10 30 ADEERN CC[C@@H](C)[C@H](O)C(C)(C)C#N 85888486 573191374 /nfs/dbraw/zinc/19/13/74/573191374.db2.gz UPFCPVSALOMVTF-SFYZADRCSA-N 0 0 155.241 1.943 10 30 ADEERN Cn1cc([C@H](O)C2(C#N)CCC2)cn1 85885359 573191382 /nfs/dbraw/zinc/19/13/82/573191382.db2.gz SNMKNRXJMWELCD-VIFPVBQESA-N 0 0 191.234 1.147 10 30 ADEERN [NH3+][C@H](C(=O)[O-])C1(S)CCCCC1 115357486 573191383 /nfs/dbraw/zinc/19/13/83/573191383.db2.gz WXHIILCNRWMHLC-ZCFIWIBFSA-N 0 0 189.280 1.031 10 30 ADEERN C=CCCc1cc(CO)co1 142129040 573191396 /nfs/dbraw/zinc/19/13/96/573191396.db2.gz SGLOVRVBZRFGHN-UHFFFAOYSA-N 0 0 152.193 1.891 10 30 ADEERN N#CC1([C@H](O)[C@H]2CCOC2)CCC1 85888220 573191417 /nfs/dbraw/zinc/19/14/17/573191417.db2.gz YLOGMIVAWOIXLV-DTWKUNHWSA-N 0 0 181.235 1.078 10 30 ADEERN N#C[C@H]1CCC[C@@H](C=O)C1 115362164 573191431 /nfs/dbraw/zinc/19/14/31/573191431.db2.gz NOKQOKWRDIOJDS-JGVFFNPUSA-N 0 0 137.182 1.515 10 30 ADEERN CC[C@@H]1CC(=O)C=C1C 238300640 573191439 /nfs/dbraw/zinc/19/14/39/573191439.db2.gz KUQWKFXHLKTJSW-SSDOTTSWSA-N 0 0 124.183 1.932 10 30 ADEERN CC[C@H](C)[C@@H]1OC(C)C(=O)C1=O 238301194 573191467 /nfs/dbraw/zinc/19/14/67/573191467.db2.gz NRUVXMRHVGXHFN-CDUCUWFYSA-N 0 0 170.208 1.790 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1cnn(C)c1 85885334 573191470 /nfs/dbraw/zinc/19/14/70/573191470.db2.gz SURSJJDKTYYAQQ-APPZFPTMSA-N 0 0 179.223 1.003 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1ccccn1 85885677 573191478 /nfs/dbraw/zinc/19/14/78/573191478.db2.gz SUIONRAMXSQMBO-SCZZXKLOSA-N 0 0 176.219 1.665 10 30 ADEERN O=CC[C@@H]1C=C[C@@H]2CC(=O)C[C@@H]12 142191875 573191486 /nfs/dbraw/zinc/19/14/86/573191486.db2.gz PHAITKLCFLKKTF-XKSSXDPKSA-N 0 0 164.204 1.357 10 30 ADEERN O=C[C@]1(O)C=Cc2ccccc2C1 142107311 573191493 /nfs/dbraw/zinc/19/14/93/573191493.db2.gz WIESUMHGNDSKRB-NSHDSACASA-N 0 0 174.199 1.186 10 30 ADEERN C=CCCC[C@H]1OCC1=O 142251220 573191505 /nfs/dbraw/zinc/19/15/05/573191505.db2.gz JZMBAPCVPGIADO-MRVPVSSYSA-N 0 0 140.182 1.311 10 30 ADEERN N#C[C@@H]1CCC[C@H](C=O)C1 115362169 573191542 /nfs/dbraw/zinc/19/15/42/573191542.db2.gz NOKQOKWRDIOJDS-SFYZADRCSA-N 0 0 137.182 1.515 10 30 ADEERN CCC(=NN[C@H]1CCOC1)C(C)C 308303951 573191570 /nfs/dbraw/zinc/19/15/70/573191570.db2.gz NJQGAGOQRYFLIW-VIFPVBQESA-N 0 0 184.283 1.787 10 30 ADEERN CC(C)[C@H](O)C1(C#N)CCC1 85886209 573191587 /nfs/dbraw/zinc/19/15/87/573191587.db2.gz OITJYYOBUZIMPZ-QMMMGPOBSA-N 0 0 153.225 1.697 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1ccncc1 85884638 573191593 /nfs/dbraw/zinc/19/15/93/573191593.db2.gz UBHPFTHMBDLJIY-VXNVDRBHSA-N 0 0 162.192 1.275 10 30 ADEERN C[C@H](C#N)[C@H](O)c1cccnc1 85885563 573191627 /nfs/dbraw/zinc/19/16/27/573191627.db2.gz YRNNXFVRAMALMY-APPZFPTMSA-N 0 0 162.192 1.275 10 30 ADEERN N#Cc1ccccc1NC1COC1 84696660 573191633 /nfs/dbraw/zinc/19/16/33/573191633.db2.gz PPNYBQZQEKOBKH-UHFFFAOYSA-N 0 0 174.203 1.369 10 30 ADEERN CC[C@H](C)[S@@](=O)[C@@H](C)C#N 82788445 573191663 /nfs/dbraw/zinc/19/16/63/573191663.db2.gz FRWHZLASVLPMBR-BYULHYEWSA-N 0 0 159.254 1.446 10 30 ADEERN CC1([C@H](C#N)C(N)=O)CCCCC1 142230034 573191665 /nfs/dbraw/zinc/19/16/65/573191665.db2.gz YMNMOAFCTXLAKM-MRVPVSSYSA-N 0 0 180.251 1.582 10 30 ADEERN C=C(C#C[C@@H](O)CC)C(F)(F)F 238302292 573191672 /nfs/dbraw/zinc/19/16/72/573191672.db2.gz RLGMYAKPUVROAR-ZETCQYMHSA-N 0 0 178.153 1.879 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1ccncc1 85884656 573191673 /nfs/dbraw/zinc/19/16/73/573191673.db2.gz OKRRTAZIFMIHMO-WPRPVWTQSA-N 0 0 176.219 1.665 10 30 ADEERN CCC(CC)[C@@H](O)[C@H](C)C#N 85887205 573191683 /nfs/dbraw/zinc/19/16/83/573191683.db2.gz LOCUNIBVHCTFJP-APPZFPTMSA-N 0 0 155.241 1.943 10 30 ADEERN Cc1cccc(C[S@](=O)CC#N)c1 82787932 573191697 /nfs/dbraw/zinc/19/16/97/573191697.db2.gz NIGDERRPZAYFKT-ZDUSSCGKSA-N 0 0 193.271 1.767 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1cnn(C)c1 85885340 573191699 /nfs/dbraw/zinc/19/16/99/573191699.db2.gz SURSJJDKTYYAQQ-VXNVDRBHSA-N 0 0 179.223 1.003 10 30 ADEERN CC[C@H](C#Cc1ccccc1)NC=O 238301773 573191707 /nfs/dbraw/zinc/19/17/07/573191707.db2.gz CPRYNLGYCHIFQE-GFCCVEGCSA-N 0 0 187.242 1.563 10 30 ADEERN CC(C)[C@H](O)[C@H](C)C#N 85886158 573191716 /nfs/dbraw/zinc/19/17/16/573191716.db2.gz UQOGGDLEEWAEGU-RQJHMYQMSA-N 0 0 127.187 1.163 10 30 ADEERN COc1ccccc1[S@@](=O)CC#N 82788026 573191724 /nfs/dbraw/zinc/19/17/24/573191724.db2.gz YUALLPNNUKMDFT-CYBMUJFWSA-N 0 0 195.243 1.326 10 30 ADEERN CC[C@@](C)(C#N)[C@H](O)c1cnn(C)c1 85885276 573191729 /nfs/dbraw/zinc/19/17/29/573191729.db2.gz OJZRRPLDQIRERK-ZJUUUORDSA-N 0 0 193.250 1.393 10 30 ADEERN O=C1C=CC[C@H]2SCC[C@H]12 115367206 573191731 /nfs/dbraw/zinc/19/17/31/573191731.db2.gz WXUXKQZCXIEVJD-HTRCEHHLSA-N 0 0 154.234 1.637 10 30 ADEERN CCO[C@@H]1C(C)=CCC[C@@H]1C=O 238300644 573191732 /nfs/dbraw/zinc/19/17/32/573191732.db2.gz RWEPCVJNUNJZCH-NXEZZACHSA-N 0 0 168.236 1.947 10 30 ADEERN CCOC(=S)NCCCS 238301872 573191739 /nfs/dbraw/zinc/19/17/39/573191739.db2.gz PQYLFBRPVSWUIE-UHFFFAOYSA-N 0 0 179.310 1.217 10 30 ADEERN Cc1ccc([C@@H](O)[C@H](C)C#N)o1 85884123 573191745 /nfs/dbraw/zinc/19/17/45/573191745.db2.gz JBDLRCROWVLAJP-MUWHJKNJSA-N 0 0 165.192 1.781 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)c1cnn(C)c1 85885278 573191764 /nfs/dbraw/zinc/19/17/64/573191764.db2.gz OJZRRPLDQIRERK-NXEZZACHSA-N 0 0 193.250 1.393 10 30 ADEERN C=CCc1noc(CCOCC)n1 308302615 573191782 /nfs/dbraw/zinc/19/17/82/573191782.db2.gz LQUWLCMEBYKWFH-UHFFFAOYSA-N 0 0 182.223 1.377 10 30 ADEERN N#CC1([C@H](O)C2CC2)CCOCC1 85888856 573191787 /nfs/dbraw/zinc/19/17/87/573191787.db2.gz UUOQZGQLMSRMJG-SECBINFHSA-N 0 0 181.235 1.078 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1cccs1 85885445 573191809 /nfs/dbraw/zinc/19/18/09/573191809.db2.gz BFQFXFZTXHRZFT-POYBYMJQSA-N 0 0 167.233 1.941 10 30 ADEERN C[C@H](C#N)[C@H](O)c1ccccn1 85885654 573191816 /nfs/dbraw/zinc/19/18/16/573191816.db2.gz OYEHLVAESRMKIB-APPZFPTMSA-N 0 0 162.192 1.275 10 30 ADEERN CCS(=O)(=O)[C@H]1CCC[C@H]1C#N 82787398 573191832 /nfs/dbraw/zinc/19/18/32/573191832.db2.gz GAEIUVYNJUMQDB-YUMQZZPRSA-N 0 0 187.264 1.113 10 30 ADEERN N#CC1([C@@H](O)c2cccnc2)CCC1 85885609 573191858 /nfs/dbraw/zinc/19/18/58/573191858.db2.gz DDDYAEAWFIEXMI-JTQLQIEISA-N 0 0 188.230 1.809 10 30 ADEERN C=CC[C@@H](CO)NC(=O)/C(C)=C/C 308302124 573191895 /nfs/dbraw/zinc/19/18/95/573191895.db2.gz MKYAODJLRDUFNY-QRJSTWQJSA-N 0 0 183.251 1.006 10 30 ADEERN N#CC1([C@@H](O)c2ccncc2)CCC1 85884683 573191938 /nfs/dbraw/zinc/19/19/38/573191938.db2.gz YYGFSPDZCFDFME-JTQLQIEISA-N 0 0 188.230 1.809 10 30 ADEERN C[C@@H](C#N)[S@](=O)Cc1ccccc1 82788372 573191956 /nfs/dbraw/zinc/19/19/56/573191956.db2.gz OLZWAOSDOWWVHX-ZANVPECISA-N 0 0 193.271 1.847 10 30 ADEERN C=CCCC[C@@H](C)OC(=O)COC 308303267 573191969 /nfs/dbraw/zinc/19/19/69/573191969.db2.gz MBQVBFLCJNOSNS-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN CCOCCC=NNC[C@H](C)C#N 308301373 573191994 /nfs/dbraw/zinc/19/19/94/573191994.db2.gz KRLSWECKVHWEGN-SECBINFHSA-N 0 0 183.255 1.148 10 30 ADEERN CCC1=C(N)c2ccccc2C1=O 238301517 573192047 /nfs/dbraw/zinc/19/20/47/573192047.db2.gz JKONKYNODUZWCB-UHFFFAOYSA-N 0 0 173.215 1.963 10 30 ADEERN N#CCC[S@](=O)c1ccccc1F 82788288 573192072 /nfs/dbraw/zinc/19/20/72/573192072.db2.gz QPJWKODCABEYNW-CYBMUJFWSA-N 0 0 197.234 1.847 10 30 ADEERN C=C(C)CNN=C1CCOC[C@H]1C 308303801 573192073 /nfs/dbraw/zinc/19/20/73/573192073.db2.gz NGBULTCOANCOFK-SECBINFHSA-N 0 0 182.267 1.565 10 30 ADEERN CC(C)(C)[C@H](O)[C@@]1(C#N)CCOC1 85892513 573193577 /nfs/dbraw/zinc/19/35/77/573193577.db2.gz HKMJCILHALYJQT-WCBMZHEXSA-N 0 0 183.251 1.324 10 30 ADEERN Cc1cc(C#N)cc(NC[C@H](C)O)c1 306214015 573192142 /nfs/dbraw/zinc/19/21/42/573192142.db2.gz MOWWDZSVKGPKEV-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN Cc1ccc([S@](=O)CC#N)cc1C 82788232 573192153 /nfs/dbraw/zinc/19/21/53/573192153.db2.gz WNYPVNDJDSISPK-ZDUSSCGKSA-N 0 0 193.271 1.935 10 30 ADEERN CCS(=O)(=O)[C@@H]1CCC[C@H]1C#N 82787396 573192162 /nfs/dbraw/zinc/19/21/62/573192162.db2.gz GAEIUVYNJUMQDB-JGVFFNPUSA-N 0 0 187.264 1.113 10 30 ADEERN C#C[C@H](C)[C@H](O)[C@H](C)C[C@@H](C)CO 308233864 573192515 /nfs/dbraw/zinc/19/25/15/573192515.db2.gz UYHPQUASSQTXDI-YTWAJWBKSA-N 0 0 184.279 1.271 10 30 ADEERN N#C[C@]1(c2ccco2)CCCN1 258573793 573192219 /nfs/dbraw/zinc/19/22/19/573192219.db2.gz GMBJRDPHRTWZMQ-VIFPVBQESA-N 0 0 162.192 1.382 10 30 ADEERN Cc1ccc([S@@](=O)CC#N)cc1C 82788231 573192236 /nfs/dbraw/zinc/19/22/36/573192236.db2.gz WNYPVNDJDSISPK-CYBMUJFWSA-N 0 0 193.271 1.935 10 30 ADEERN CCC(=O)N(CCC#N)C(C)(C)C 308303192 573192237 /nfs/dbraw/zinc/19/22/37/573192237.db2.gz NAHMSOJUBJDGQB-UHFFFAOYSA-N 0 0 182.267 1.937 10 30 ADEERN C#CCCCS[C@H](C)C(=O)N(C)C 308301119 573192251 /nfs/dbraw/zinc/19/22/51/573192251.db2.gz LXNABXAOBRRGII-SECBINFHSA-N 0 0 199.319 1.610 10 30 ADEERN O=CCC[C@]12CCCC(=O)[C@H]1C2 222749101 573192259 /nfs/dbraw/zinc/19/22/59/573192259.db2.gz TWKPNBSCEXIPDS-SCZZXKLOSA-N 0 0 166.220 1.725 10 30 ADEERN CCO[C@](C)(C=O)[C@@H]1CCCOC1 257963718 573192282 /nfs/dbraw/zinc/19/22/82/573192282.db2.gz XQASOQVTEMMWJO-NXEZZACHSA-N 0 0 186.251 1.407 10 30 ADEERN CC=C1C(=O)CC(C)C(=O)C1=O 238302209 573192316 /nfs/dbraw/zinc/19/23/16/573192316.db2.gz VPJJLKOUUVLKRE-UHFFFAOYSA-N 0 0 166.176 1.307 10 30 ADEERN Cn1c(C#N)cc2cnsc21 259363816 573192367 /nfs/dbraw/zinc/19/23/67/573192367.db2.gz NMWSTJCVOQEHAU-UHFFFAOYSA-N 0 0 163.205 1.506 10 30 ADEERN CCOc1cccc(NC)c1C#N 238301516 573192380 /nfs/dbraw/zinc/19/23/80/573192380.db2.gz DVYCBIIAXRFEBT-UHFFFAOYSA-N 0 0 176.219 1.999 10 30 ADEERN CCO[C@@](C)(C=O)[C@@H]1CCCOC1 257963727 573193869 /nfs/dbraw/zinc/19/38/69/573193869.db2.gz XQASOQVTEMMWJO-ZJUUUORDSA-N 0 0 186.251 1.407 10 30 ADEERN COc1cccc(N(C)CC=O)c1 49970671 573192400 /nfs/dbraw/zinc/19/24/00/573192400.db2.gz IFFJPWJWYGFGGS-UHFFFAOYSA-N 0 0 179.219 1.330 10 30 ADEERN Cc1nnc(-c2noc(C#N)c2C)o1 259361308 573192447 /nfs/dbraw/zinc/19/24/47/573192447.db2.gz DFISLAAMFIJLOZ-UHFFFAOYSA-N 0 0 190.162 1.213 10 30 ADEERN CC[C@H](C)ON=Cc1cccnc1N 308516012 573192457 /nfs/dbraw/zinc/19/24/57/573192457.db2.gz MTQCAZXAWXYXIH-QMMMGPOBSA-N 0 0 193.250 1.813 10 30 ADEERN CCn1c(C#N)cnc1N1CCCC1 259360873 573192459 /nfs/dbraw/zinc/19/24/59/573192459.db2.gz NGUWXVKKCKUWIP-UHFFFAOYSA-N 0 0 190.250 1.375 10 30 ADEERN N#CC1([C@@]2(O)CCCOC2)CCCC1 85893861 573193950 /nfs/dbraw/zinc/19/39/50/573193950.db2.gz PLLHZOZQEABISQ-LLVKDONJSA-N 0 0 195.262 1.612 10 30 ADEERN COc1ccc([S@@](=O)CC#N)cc1 82788335 573193960 /nfs/dbraw/zinc/19/39/60/573193960.db2.gz BBXNFQKLUYVXQY-CYBMUJFWSA-N 0 0 195.243 1.326 10 30 ADEERN CC[C@H](C#N)[C@@H](O)CC(C)C 85890504 573193964 /nfs/dbraw/zinc/19/39/64/573193964.db2.gz MTHZQNCPOOZBGN-BDAKNGLRSA-N 0 0 155.241 1.943 10 30 ADEERN C=C(C)CNN=C1CCOC[C@@H]1C 308303803 573193966 /nfs/dbraw/zinc/19/39/66/573193966.db2.gz NGBULTCOANCOFK-VIFPVBQESA-N 0 0 182.267 1.565 10 30 ADEERN Cc1ccccc1C[S@](=O)CC#N 82787947 573194915 /nfs/dbraw/zinc/19/49/15/573194915.db2.gz AKZOXSANNVHIJY-ZDUSSCGKSA-N 0 0 193.271 1.767 10 30 ADEERN CCC[C@H](O)[C@H](C)C#N 85890219 573193134 /nfs/dbraw/zinc/19/31/34/573193134.db2.gz ZYMKGDCFHFDTAN-RQJHMYQMSA-N 0 0 127.187 1.307 10 30 ADEERN CSCC[C@H](O)[C@@H](C)C#N 85891781 573193143 /nfs/dbraw/zinc/19/31/43/573193143.db2.gz AVUWRTIAQUINHF-BQBZGAKWSA-N 0 0 159.254 1.260 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1ccoc1 85889071 573193148 /nfs/dbraw/zinc/19/31/48/573193148.db2.gz UMNQQHXTDNSMLY-XPUUQOCRSA-N 0 0 151.165 1.473 10 30 ADEERN C[C@H]1CC[C@@](C#N)(CO)C1 85893133 573193160 /nfs/dbraw/zinc/19/31/60/573193160.db2.gz SZRDXMDBHOBVGE-JGVFFNPUSA-N 0 0 139.198 1.309 10 30 ADEERN N#C[C@]1([C@@H](O)c2ccoc2)CCOC1 85889143 573193172 /nfs/dbraw/zinc/19/31/72/573193172.db2.gz BYUBLSVXYFNMPK-VHSXEESVSA-N 0 0 193.202 1.243 10 30 ADEERN Cc1ccc([S@](=O)CC#N)cc1 82788166 573193179 /nfs/dbraw/zinc/19/31/79/573193179.db2.gz RYWKNVPADCGVEC-LBPRGKRZSA-N 0 0 179.244 1.626 10 30 ADEERN CC[C@H](C#N)[C@@H](O)[C@@H]1CCCOC1 85890074 573193190 /nfs/dbraw/zinc/19/31/90/573193190.db2.gz JMGSGFOXXXJKOF-OPRDCNLKSA-N 0 0 183.251 1.324 10 30 ADEERN CC[C@H](C#N)[C@@H](O)C(C)(C)C 85892456 573193195 /nfs/dbraw/zinc/19/31/95/573193195.db2.gz DUHXRCOUOXGUOG-HTQZYQBOSA-N 0 0 155.241 1.943 10 30 ADEERN O=CCC[C@@]12CCCC(=O)[C@@H]1C2 222748940 573193196 /nfs/dbraw/zinc/19/31/96/573193196.db2.gz TWKPNBSCEXIPDS-WCBMZHEXSA-N 0 0 166.220 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CC[C@@H]1CC[C@](C#N)(CO)C1 85893088 573193476 /nfs/dbraw/zinc/19/34/76/573193476.db2.gz YNOXKKYQFQWBDN-BDAKNGLRSA-N 0 0 153.225 1.699 10 30 ADEERN CC[C@@H]1C[C@](O)([C@@H](C)C#N)CCO1 85893347 573193495 /nfs/dbraw/zinc/19/34/95/573193495.db2.gz CAQBRQPNXQQKIU-AEJSXWLSSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@@H]1CC(=O)C=C1OC 238300681 573193500 /nfs/dbraw/zinc/19/35/00/573193500.db2.gz CQVGTCQPTVTFQC-ZCFIWIBFSA-N 0 0 140.182 1.516 10 30 ADEERN CC(C)(C)[C@@H](O)[C@]1(C#N)CCOC1 85892509 573193502 /nfs/dbraw/zinc/19/35/02/573193502.db2.gz HKMJCILHALYJQT-SCZZXKLOSA-N 0 0 183.251 1.324 10 30 ADEERN C[C@@H](C#N)C[S@@](=O)c1ccccc1 82788098 573193506 /nfs/dbraw/zinc/19/35/06/573193506.db2.gz NPCINNIWWZAYJM-ZANVPECISA-N 0 0 193.271 1.954 10 30 ADEERN O=C(c1cc(F)ccc1F)[C@H]1CO1 259366321 573193511 /nfs/dbraw/zinc/19/35/11/573193511.db2.gz WSZUJWHUTDYRLE-MRVPVSSYSA-N 0 0 184.141 1.546 10 30 ADEERN C[C@@H](C#N)[C@@]1(O)CCO[C@H](C)C1 85893221 573193512 /nfs/dbraw/zinc/19/35/12/573193512.db2.gz 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/nfs/dbraw/zinc/19/36/40/573193640.db2.gz HOMAMUTXCIHOBX-ONGXEEELSA-N 0 0 195.262 1.610 10 30 ADEERN CNC1=C(Cl)C(=O)C[C@@H](C)C1 222750100 573193643 /nfs/dbraw/zinc/19/36/43/573193643.db2.gz WULUUTGTCVGDKR-YFKPBYRVSA-N 0 0 173.643 1.655 10 30 ADEERN CCO[C@H]1CC2=CC(=O)C[C@H]2O1 238301117 573193654 /nfs/dbraw/zinc/19/36/54/573193654.db2.gz GYFRPJWREPIGMB-RKDXNWHRSA-N 0 0 168.192 1.037 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1ccoc1 85889079 573193667 /nfs/dbraw/zinc/19/36/67/573193667.db2.gz UMNQQHXTDNSMLY-HTRCEHHLSA-N 0 0 151.165 1.473 10 30 ADEERN C=CC[C@H](CO)NC(=O)/C(C)=C\C 308302123 573193679 /nfs/dbraw/zinc/19/36/79/573193679.db2.gz MKYAODJLRDUFNY-BZJXQOFCSA-N 0 0 183.251 1.006 10 30 ADEERN C[C@H](C#N)[C@@H](O)[C@H]1CC=CCC1 85890671 573193692 /nfs/dbraw/zinc/19/36/92/573193692.db2.gz QEGIDSFMGUUNNJ-KXUCPTDWSA-N 0 0 165.236 1.863 10 30 ADEERN C[C@H]1C[C@@](O)(C2(C#N)CCC2)CCO1 85893301 573193699 /nfs/dbraw/zinc/19/36/99/573193699.db2.gz HOMAMUTXCIHOBX-GXSJLCMTSA-N 0 0 195.262 1.610 10 30 ADEERN C[C@@H]1C[C@@](O)(C2(C#N)CCC2)CCO1 85893298 573193706 /nfs/dbraw/zinc/19/37/06/573193706.db2.gz HOMAMUTXCIHOBX-MWLCHTKSSA-N 0 0 195.262 1.610 10 30 ADEERN C=CC[C@@H](CO)NC(=O)/C(C)=C\C 308302125 573193733 /nfs/dbraw/zinc/19/37/33/573193733.db2.gz MKYAODJLRDUFNY-RDOCRHDPSA-N 0 0 183.251 1.006 10 30 ADEERN C[C@@H](O)C1(C#N)CCCCC1 85891111 573193756 /nfs/dbraw/zinc/19/37/56/573193756.db2.gz YUVLHKMGNXRNPT-MRVPVSSYSA-N 0 0 153.225 1.841 10 30 ADEERN N#C[C@@]1([C@@H](O)c2ccoc2)CCOC1 85889139 573193768 /nfs/dbraw/zinc/19/37/68/573193768.db2.gz BYUBLSVXYFNMPK-UWVGGRQHSA-N 0 0 193.202 1.243 10 30 ADEERN C[C@H](C#N)[C@@H](O)Cc1ccccc1 85890856 573193778 /nfs/dbraw/zinc/19/37/78/573193778.db2.gz HOOVANTZOOAFQR-KOLCDFICSA-N 0 0 175.231 1.750 10 30 ADEERN CC[C@H](O)C#CC#Cc1ccccn1 238302283 573193792 /nfs/dbraw/zinc/19/37/92/573193792.db2.gz CIODVTGGVAIBQZ-LBPRGKRZSA-N 0 0 185.226 1.207 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)(CO)C1 85893095 573193800 /nfs/dbraw/zinc/19/38/00/573193800.db2.gz 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/nfs/dbraw/zinc/19/38/55/573193855.db2.gz OLZWAOSDOWWVHX-TVQRCGJNSA-N 0 0 193.271 1.847 10 30 ADEERN CC[C@H]1C[C@](O)(C(C)(C)C#N)CCO1 85893341 573193862 /nfs/dbraw/zinc/19/38/62/573193862.db2.gz XNGBPPXITLOLHX-ONGXEEELSA-N 0 0 197.278 1.856 10 30 ADEERN C#CCCCS[C@@H](C)C(=O)N(C)C 308301120 573193874 /nfs/dbraw/zinc/19/38/74/573193874.db2.gz LXNABXAOBRRGII-VIFPVBQESA-N 0 0 199.319 1.610 10 30 ADEERN C/C=C(\C)C(=O)N[C@H](C#N)C1CC1 308303976 573193881 /nfs/dbraw/zinc/19/38/81/573193881.db2.gz NKYPGBWFBVTXMS-XKEGTWDPSA-N 0 0 178.235 1.371 10 30 ADEERN O=CC[C@@H]1C=C[C@H]2CC(=O)C[C@@H]12 142191675 573193890 /nfs/dbraw/zinc/19/38/90/573193890.db2.gz PHAITKLCFLKKTF-NRPADANISA-N 0 0 164.204 1.357 10 30 ADEERN C[C@@H]1CCC[C@H]([S@@](=O)CC#N)C1 82787870 573193911 /nfs/dbraw/zinc/19/39/11/573193911.db2.gz ZYAXEMWBWAOWKW-VDDIYKPWSA-N 0 0 185.292 1.837 10 30 ADEERN CC[C@@](C)(C#N)[C@@H](O)c1ccncn1 85892946 573193913 /nfs/dbraw/zinc/19/39/13/573193913.db2.gz FFZOPCIPMSMAEI-UWVGGRQHSA-N 0 0 191.234 1.450 10 30 ADEERN Cc1ccc(C)c([S@@](=O)CC#N)c1 82788242 573194011 /nfs/dbraw/zinc/19/40/11/573194011.db2.gz GIWPYCWKXOFQHU-CYBMUJFWSA-N 0 0 193.271 1.935 10 30 ADEERN CC[C@@H](O)[C@](C)(C#N)CC 85891301 573193937 /nfs/dbraw/zinc/19/39/37/573193937.db2.gz ABISKWLOCSKQOL-SFYZADRCSA-N 0 0 141.214 1.697 10 30 ADEERN C[C@H](C#N)[C@H](O)c1ccoc1 85889074 573193943 /nfs/dbraw/zinc/19/39/43/573193943.db2.gz UMNQQHXTDNSMLY-SVRRBLITSA-N 0 0 151.165 1.473 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1ccoc1 85889101 573195251 /nfs/dbraw/zinc/19/52/51/573195251.db2.gz MHOJSUAAGGURTP-APPZFPTMSA-N 0 0 165.192 1.863 10 30 ADEERN C[C@@H]1CCC[C@](C#N)(CO)C1 85893056 573195257 /nfs/dbraw/zinc/19/52/57/573195257.db2.gz DDJUZGCHJCTCCD-BDAKNGLRSA-N 0 0 153.225 1.699 10 30 ADEERN CC[C@@](C)(C#N)[C@H](O)c1ccncn1 85892941 573195264 /nfs/dbraw/zinc/19/52/64/573195264.db2.gz FFZOPCIPMSMAEI-ZJUUUORDSA-N 0 0 191.234 1.450 10 30 ADEERN CC[C@H](O)C(C)(C)C#N 85891314 573194928 /nfs/dbraw/zinc/19/49/28/573194928.db2.gz 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/nfs/dbraw/zinc/19/45/78/573194578.db2.gz BPLXCIGNSRPZIY-RKDXNWHRSA-N 0 0 169.224 1.078 10 30 ADEERN CC(C)[C@@H]1C[C@@](O)([C@@H](C)C#N)CCO1 85893544 573194585 /nfs/dbraw/zinc/19/45/85/573194585.db2.gz LWALDUFDEKOUHM-GARJFASQSA-N 0 0 197.278 1.712 10 30 ADEERN CC(C)C[C@@H](O)[C@]1(C#N)CCOC1 85890557 573194608 /nfs/dbraw/zinc/19/46/08/573194608.db2.gz SMAMQCBJYBIFGT-ZJUUUORDSA-N 0 0 183.251 1.324 10 30 ADEERN CS(=O)(=O)[C@H]1CCCC[C@H]1C#N 82787624 573194611 /nfs/dbraw/zinc/19/46/11/573194611.db2.gz YEBKNSOLKFTAKS-YUMQZZPRSA-N 0 0 187.264 1.113 10 30 ADEERN N#CCC[S@@](=O)c1ccccc1F 82788290 573194616 /nfs/dbraw/zinc/19/46/16/573194616.db2.gz QPJWKODCABEYNW-ZDUSSCGKSA-N 0 0 197.234 1.847 10 30 ADEERN CC1(C)C[C@](O)(C(C)(C)C#N)CCO1 85893592 573194623 /nfs/dbraw/zinc/19/46/23/573194623.db2.gz FHJPVGGCJYLMSV-NSHDSACASA-N 0 0 197.278 1.856 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1ccncn1 85892998 573194629 /nfs/dbraw/zinc/19/46/29/573194629.db2.gz AOQSYTNHALAOHA-IONNQARKSA-N 0 0 177.207 1.060 10 30 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XFXXJCAGRYCDMN-MUWHJKNJSA-N 0 0 145.227 1.057 10 30 ADEERN CC[C@H](C#N)[C@]1(O)CCCOCC1 85895768 573196787 /nfs/dbraw/zinc/19/67/87/573196787.db2.gz IQMFMFLHFSHCDV-ZJUUUORDSA-N 0 0 183.251 1.468 10 30 ADEERN COc1ccccc1[C@@H](O)CS 257966301 573196790 /nfs/dbraw/zinc/19/67/90/573196790.db2.gz BPFWJGYPVJZVOX-QMMMGPOBSA-N 0 0 184.260 1.658 10 30 ADEERN C#CCCC#C[C@@H](O)CC 238302403 573196805 /nfs/dbraw/zinc/19/68/05/573196805.db2.gz HEMBFBWEYFROHZ-VIFPVBQESA-N 0 0 136.194 1.174 10 30 ADEERN C[C@H](C#N)[S@@](=O)c1cccs1 82788819 573196810 /nfs/dbraw/zinc/19/68/10/573196810.db2.gz JIPYZCVAZSYCAY-KBUNVGBDSA-N 0 0 185.273 1.768 10 30 ADEERN CSCC[C@@H](O)[C@@H](C)C#N 85891772 573196257 /nfs/dbraw/zinc/19/62/57/573196257.db2.gz AVUWRTIAQUINHF-NKWVEPMBSA-N 0 0 159.254 1.260 10 30 ADEERN CC[C@](C)(C#N)[C@@H](O)C1CCOCC1 85889873 573196273 /nfs/dbraw/zinc/19/62/73/573196273.db2.gz QYWSBZDXDCOLMP-WDEREUQCSA-N 0 0 197.278 1.714 10 30 ADEERN CN(C)/C=C/C(=O)c1ccc(O)cc1 115439497 573196321 /nfs/dbraw/zinc/19/63/21/573196321.db2.gz IWFSJNOIVXUPSR-BQYQJAHWSA-N 0 0 191.230 1.650 10 30 ADEERN C[C@@H](C#N)[C@]1(O)CCOC(C)(C)C1 85893598 573196282 /nfs/dbraw/zinc/19/62/82/573196282.db2.gz CKXBWCYFXIXJJE-WPRPVWTQSA-N 0 0 183.251 1.466 10 30 ADEERN CCC[C@@H](O)[C@H](C)C#N 85890222 573196288 /nfs/dbraw/zinc/19/62/88/573196288.db2.gz ZYMKGDCFHFDTAN-RNFRBKRXSA-N 0 0 127.187 1.307 10 30 ADEERN CCC[C@H](O)[C@@H](C)C#N 85890208 573196304 /nfs/dbraw/zinc/19/63/04/573196304.db2.gz ZYMKGDCFHFDTAN-BQBZGAKWSA-N 0 0 127.187 1.307 10 30 ADEERN C#CCN(C(=O)CC)C1CCCC1 308305969 573196366 /nfs/dbraw/zinc/19/63/66/573196366.db2.gz OMGSJYWBTFACIL-UHFFFAOYSA-N 0 0 179.263 1.801 10 30 ADEERN COc1ccc(C)c(C#N)c1O 257966025 573196385 /nfs/dbraw/zinc/19/63/85/573196385.db2.gz HNYGZVFYDSVJGO-UHFFFAOYSA-N 0 0 163.176 1.581 10 30 ADEERN C#CC(C)(C)NCc1csnn1 69678446 573196456 /nfs/dbraw/zinc/19/64/56/573196456.db2.gz YAVBHIXSEXDBIL-UHFFFAOYSA-N 0 0 181.264 1.040 10 30 ADEERN C=C=C[C@H](C)C#C[C@@H](O)CC 238302566 573196517 /nfs/dbraw/zinc/19/65/17/573196517.db2.gz ZWIJRFIWYBFQAF-UWVGGRQHSA-N 0 0 150.221 1.738 10 30 ADEERN COc1cccc([C@H](CO)CS)c1 257966135 573196518 /nfs/dbraw/zinc/19/65/18/573196518.db2.gz BNLGECJPNLJXQA-SECBINFHSA-N 0 0 198.287 1.701 10 30 ADEERN CCC(C)(C)CN=Nc1nc[nH]n1 308305766 573196529 /nfs/dbraw/zinc/19/65/29/573196529.db2.gz OHIGESQCXVAMBY-UHFFFAOYSA-N 0 0 181.243 1.639 10 30 ADEERN C/C=C\CCNC(=O)CCCC#N 308306656 573196579 /nfs/dbraw/zinc/19/65/79/573196579.db2.gz OUKPJVNSILIQQG-IHWYPQMZSA-N 0 0 180.251 1.763 10 30 ADEERN CCO[C@](C)(C=O)C(F)(F)F 258580176 573196598 /nfs/dbraw/zinc/19/65/98/573196598.db2.gz SIBMBADPFUGESH-RXMQYKEDSA-N 0 0 170.130 1.543 10 30 ADEERN CC[S@@](=O)[C@H](C)CC#N 82788624 573196622 /nfs/dbraw/zinc/19/66/22/573196622.db2.gz ASHFZNDMGNEUIF-MUWHJKNJSA-N 0 0 145.227 1.057 10 30 ADEERN N#Cc1cc2cc(C=O)ccc2[nH]1 225822840 573196672 /nfs/dbraw/zinc/19/66/72/573196672.db2.gz HQJFSQKBJZSLRN-UHFFFAOYSA-N 0 0 170.171 1.852 10 30 ADEERN CC[C@@H]1CC(OC)=C(C)C1=O 238302661 573196686 /nfs/dbraw/zinc/19/66/86/573196686.db2.gz STPHIHUJYMSGLA-SSDOTTSWSA-N 0 0 154.209 1.906 10 30 ADEERN CC(C)[S@](=O)C[C@@H](C)C#N 82789337 573196705 /nfs/dbraw/zinc/19/67/05/573196705.db2.gz INAFZRXVQGSWEG-XVKPBYJWSA-N 0 0 159.254 1.303 10 30 ADEERN CC[C@H](O)C#CCOc1ccccc1 238302514 573196714 /nfs/dbraw/zinc/19/67/14/573196714.db2.gz CBJXTBBMRAIELL-NSHDSACASA-N 0 0 190.242 1.840 10 30 ADEERN C=CCCOC(=O)[C@@H]1OCC[C@H]1C 308305747 573196742 /nfs/dbraw/zinc/19/67/42/573196742.db2.gz OGJSQKVLXZDQAN-RKDXNWHRSA-N 0 0 184.235 1.531 10 30 ADEERN C[C@H](C#N)C[S@](=O)C1CCCC1 82789580 573196743 /nfs/dbraw/zinc/19/67/43/573196743.db2.gz MRLHBYICELUACH-PRHODGIISA-N 0 0 185.292 1.837 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1cncn1CC 85898002 573196748 /nfs/dbraw/zinc/19/67/48/573196748.db2.gz ZNGYHODYDUBLOI-WPRPVWTQSA-N 0 0 193.250 1.486 10 30 ADEERN C/C=C/C=C/C#C[C@@H](O)CC 238302769 573196760 /nfs/dbraw/zinc/19/67/60/573196760.db2.gz UUICBEDFGQDAHQ-JFSDTOOCSA-N 0 0 150.221 1.893 10 30 ADEERN C[C@@H](C#N)[C@@]1(O)CCCOCC1 85895747 573196762 /nfs/dbraw/zinc/19/67/62/573196762.db2.gz WHFVAQCIZOMZFR-DTWKUNHWSA-N 0 0 169.224 1.078 10 30 ADEERN C=C[C@@H](O)[C@@](C)(CC)OC 222754364 573197654 /nfs/dbraw/zinc/19/76/54/573197654.db2.gz RAOCOTXBYZMYRS-HTQZYQBOSA-N 0 0 144.214 1.348 10 30 ADEERN CC[C@@H](CC#N)[S@](=O)CC 82788521 573197655 /nfs/dbraw/zinc/19/76/55/573197655.db2.gz OWGBMGZUAGCAHV-XVKPBYJWSA-N 0 0 159.254 1.447 10 30 ADEERN CC[C@H](C#N)[S@@](=O)C1CCCC1 82789591 573196845 /nfs/dbraw/zinc/19/68/45/573196845.db2.gz ZBXZHGKWCDAJKS-PELKAZGASA-N 0 0 185.292 1.980 10 30 ADEERN CSC1(CN=NC[C@@H](C)C#N)CC1 308305842 573196863 /nfs/dbraw/zinc/19/68/63/573196863.db2.gz NWRWIPVXOKYJNV-QMMMGPOBSA-N 0 0 197.307 1.617 10 30 ADEERN CC[C@@](C)(C#N)C1(O)CCC(=O)CC1 85896296 573196865 /nfs/dbraw/zinc/19/68/65/573196865.db2.gz AAIDHNLXPJSPSL-JTQLQIEISA-N 0 0 195.262 1.800 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)c1cncn1C 85897894 573196870 /nfs/dbraw/zinc/19/68/70/573196870.db2.gz KDTWCMLJCLCSSM-NXEZZACHSA-N 0 0 193.250 1.393 10 30 ADEERN COCc1cccc([C@H](O)CC=O)c1 159405382 573196871 /nfs/dbraw/zinc/19/68/71/573196871.db2.gz YZUIEABCLNHFOS-LLVKDONJSA-N 0 0 194.230 1.455 10 30 ADEERN C[S@@](=O)[C@@H]1CCCCC[C@@H]1C#N 82789476 573196927 /nfs/dbraw/zinc/19/69/27/573196927.db2.gz CCBIJPPQYKWPPV-LNLATYFQSA-N 0 0 185.292 1.837 10 30 ADEERN C=C[C@H](C)Nc1ccc(C(N)=O)cc1 235522833 573196952 /nfs/dbraw/zinc/19/69/52/573196952.db2.gz BMNRRALJFOFTBH-QMMMGPOBSA-N 0 0 190.246 1.772 10 30 ADEERN CC[C@@H](C#N)C1(O)CCC1 85898202 573196962 /nfs/dbraw/zinc/19/69/62/573196962.db2.gz SIEHEEVMFJRSDL-ZETCQYMHSA-N 0 0 139.198 1.451 10 30 ADEERN SCc1nc2c(Cl)cccn2n1 258580342 573196989 /nfs/dbraw/zinc/19/69/89/573196989.db2.gz QPLWFZJCUHYOBO-UHFFFAOYSA-N 0 0 199.666 1.813 10 30 ADEERN COCc1ccccc1[C@@H](O)CC=O 159405238 573197009 /nfs/dbraw/zinc/19/70/09/573197009.db2.gz GDERMFDIFFGWLH-NSHDSACASA-N 0 0 194.230 1.455 10 30 ADEERN CC1(C)CCC(C#N)([C@H](O)C=O)CC1 85897277 573197023 /nfs/dbraw/zinc/19/70/23/573197023.db2.gz BTHJIYYLPICVBI-SECBINFHSA-N 0 0 195.262 1.656 10 30 ADEERN Cc1ccn([C@H](C)C[C@@](C)(N)C#N)n1 82795423 573197024 /nfs/dbraw/zinc/19/70/24/573197024.db2.gz BYLZRIIIVHDIDO-NXEZZACHSA-N 0 0 192.266 1.384 10 30 ADEERN CC1=C(C)C(=O)[C@]2(C)O[C@]2(C)C1=O 115481071 573197077 /nfs/dbraw/zinc/19/70/77/573197077.db2.gz ZJFPZEVVLWUSQU-AOOOYVTPSA-N 0 0 180.203 1.022 10 30 ADEERN N#CC1(C2(O)CCC2)CCC1 85898216 573197079 /nfs/dbraw/zinc/19/70/79/573197079.db2.gz VZFOBBOWZATLDU-UHFFFAOYSA-N 0 0 151.209 1.595 10 30 ADEERN CN=C(Cc1ccccc1)NC#N 238310207 573197081 /nfs/dbraw/zinc/19/70/81/573197081.db2.gz KVYRTIYCVWTMSI-UHFFFAOYSA-N 0 0 173.219 1.328 10 30 ADEERN N#CCC[S@](=O)C1CCCCC1 82789229 573197088 /nfs/dbraw/zinc/19/70/88/573197088.db2.gz IKHZSVIZCMLSGX-GFCCVEGCSA-N 0 0 185.292 1.981 10 30 ADEERN N#CC1([C@H](O)C=O)CCCCCC1 85897392 573197089 /nfs/dbraw/zinc/19/70/89/573197089.db2.gz XUDKYXURZIQGAT-SECBINFHSA-N 0 0 181.235 1.410 10 30 ADEERN Cc1ccn([C@H](C)C[C@](C)(N)C#N)n1 82795419 573197095 /nfs/dbraw/zinc/19/70/95/573197095.db2.gz BYLZRIIIVHDIDO-ZJUUUORDSA-N 0 0 192.266 1.384 10 30 ADEERN Cc1cc2c(cc1C#N)OCO2 257966037 573197101 /nfs/dbraw/zinc/19/71/01/573197101.db2.gz HOSBWQWPPGQBOB-UHFFFAOYSA-N 0 0 161.160 1.595 10 30 ADEERN CC[C@](C)(C#N)C1(O)CCC(=O)CC1 85896299 573197106 /nfs/dbraw/zinc/19/71/06/573197106.db2.gz AAIDHNLXPJSPSL-SNVBAGLBSA-N 0 0 195.262 1.800 10 30 ADEERN N#CC1([C@@H](O)C=O)CCCCC1 85897350 573197111 /nfs/dbraw/zinc/19/71/11/573197111.db2.gz QBLWSWBUWPUVAD-QMMMGPOBSA-N 0 0 167.208 1.020 10 30 ADEERN C[C@@H](C#N)C1(O)CCC1 85898187 573197140 /nfs/dbraw/zinc/19/71/40/573197140.db2.gz QIHOAQCFXHGRMQ-LURJTMIESA-N 0 0 125.171 1.061 10 30 ADEERN CC[C@@](C)(C#N)C1(O)CCC1 85898182 573197148 /nfs/dbraw/zinc/19/71/48/573197148.db2.gz GTQFYBGVCCCGSV-QMMMGPOBSA-N 0 0 153.225 1.841 10 30 ADEERN CSc1nnc(CCC#N)o1 259364470 573197151 /nfs/dbraw/zinc/19/71/51/573197151.db2.gz ZRPVURNFCQEDIP-UHFFFAOYSA-N 0 0 169.209 1.248 10 30 ADEERN COc1cccc([C@@H](CO)CS)c1 257966140 573197174 /nfs/dbraw/zinc/19/71/74/573197174.db2.gz BNLGECJPNLJXQA-VIFPVBQESA-N 0 0 198.287 1.701 10 30 ADEERN CC(=O)C[C@H](C)N(C)CCC#N 82792175 573197195 /nfs/dbraw/zinc/19/71/95/573197195.db2.gz OPLFGMHZGSMXOE-QMMMGPOBSA-N 0 0 168.240 1.199 10 30 ADEERN C[C@@H]1CCC[C@@](C#N)([C@H](O)C=O)C1 85897191 573197204 /nfs/dbraw/zinc/19/72/04/573197204.db2.gz MUYWKFAYAZZUBN-OPRDCNLKSA-N 0 0 181.235 1.266 10 30 ADEERN C[S@](=O)Cc1ccccc1C#N 82789473 573197215 /nfs/dbraw/zinc/19/72/15/573197215.db2.gz FWKKODDQYZQFHL-GFCCVEGCSA-N 0 0 179.244 1.437 10 30 ADEERN CC[C@@H](C#N)[S@@](=O)[C@H](C)CC 82788472 573197221 /nfs/dbraw/zinc/19/72/21/573197221.db2.gz TZDLIAHQJYJZCT-VHSKPIJISA-N 0 0 173.281 1.836 10 30 ADEERN CNC(C)=C(CCC#N)C(C)=O 238310086 573197222 /nfs/dbraw/zinc/19/72/22/573197222.db2.gz JTJVTRQCGRNDCN-CLFYSBASSA-N 0 0 166.224 1.373 10 30 ADEERN CC(C)(C#N)C1(O)CCC1 85898185 573197223 /nfs/dbraw/zinc/19/72/23/573197223.db2.gz RJMMPSUNUUDRBF-UHFFFAOYSA-N 0 0 139.198 1.451 10 30 ADEERN C[C@@](O)(C=O)C1(C#N)CCCCCC1 85897889 573197244 /nfs/dbraw/zinc/19/72/44/573197244.db2.gz RLOQQCWZVBSVME-SNVBAGLBSA-N 0 0 195.262 1.800 10 30 ADEERN CC[C@@H]1CC[C@](C#N)([C@H](O)C=O)C1 85897224 573197270 /nfs/dbraw/zinc/19/72/70/573197270.db2.gz DYGPWKGQANARTQ-BBBLOLIVSA-N 0 0 181.235 1.266 10 30 ADEERN CC[C@@H](C#N)[S@@](=O)CC(C)C 82789020 573197278 /nfs/dbraw/zinc/19/72/78/573197278.db2.gz VRPIVDHGMIKMIB-GZMMTYOYSA-N 0 0 173.281 1.693 10 30 ADEERN CC(C)(C#N)[C@]1(O)CCCOCC1 85895737 573197279 /nfs/dbraw/zinc/19/72/79/573197279.db2.gz SEKNLEYPSBQXPJ-JTQLQIEISA-N 0 0 183.251 1.468 10 30 ADEERN CCC(O)=C(C#N)C(=O)[C@H](C)CC 308305928 573197283 /nfs/dbraw/zinc/19/72/83/573197283.db2.gz OJXHTEUTEVXOGZ-HTQZYQBOSA-N 0 0 181.235 1.720 10 30 ADEERN Cn1cncc1[C@H](O)C1(C#N)CCC1 85897951 573197285 /nfs/dbraw/zinc/19/72/85/573197285.db2.gz CWVZKNZESYLCCS-VIFPVBQESA-N 0 0 191.234 1.147 10 30 ADEERN N#C[C@H]1NCCc2c1[nH]c1cnccc21 259603211 573197302 /nfs/dbraw/zinc/19/73/02/573197302.db2.gz GHLWDSHKLWDKHB-SECBINFHSA-N 0 0 198.229 1.273 10 30 ADEERN CC[C@@H](C#N)[S@@](=O)C(C)(C)C 82788701 573197311 /nfs/dbraw/zinc/19/73/11/573197311.db2.gz NGXRCRWROZPTFD-CPCISQLKSA-N 0 0 173.281 1.836 10 30 ADEERN CC[C@@H](CC#N)[S@](C)=O 82789403 573197319 /nfs/dbraw/zinc/19/73/19/573197319.db2.gz IWORWJFHLOCEGW-IMTBSYHQSA-N 0 0 145.227 1.057 10 30 ADEERN CC(C)C[S@@](=O)CCC#N 82788969 573197333 /nfs/dbraw/zinc/19/73/33/573197333.db2.gz GMJYGPGADNSGOF-SNVBAGLBSA-N 0 0 159.254 1.305 10 30 ADEERN CC(C)[S@](=O)[C@@H](C)C#N 82789328 573197338 /nfs/dbraw/zinc/19/73/38/573197338.db2.gz VWROCPYGVVCTMH-IMTBSYHQSA-N 0 0 145.227 1.056 10 30 ADEERN O=CCCc1c(F)ccc(O)c1F 257966969 573197346 /nfs/dbraw/zinc/19/73/46/573197346.db2.gz CGKBKLIBLVUPTK-UHFFFAOYSA-N 0 0 186.157 1.802 10 30 ADEERN C[C@@H]1CC[C@@](C#N)([C@](C)(O)C=O)C1 85897827 573197364 /nfs/dbraw/zinc/19/73/64/573197364.db2.gz ZXLNKGYBSGUWMC-OPRDCNLKSA-N 0 0 181.235 1.266 10 30 ADEERN CC[C@H](C#N)[S@@](=O)C(C)(C)C 82788704 573197368 /nfs/dbraw/zinc/19/73/68/573197368.db2.gz NGXRCRWROZPTFD-HQJQHLMTSA-N 0 0 173.281 1.836 10 30 ADEERN CC(C)(C#N)C1(O)CCC(=O)CC1 85896305 573197372 /nfs/dbraw/zinc/19/73/72/573197372.db2.gz CPGQMVFQGLNBLL-UHFFFAOYSA-N 0 0 181.235 1.410 10 30 ADEERN CCn1cncc1[C@H](O)C(C)(C)C#N 85897985 573197386 /nfs/dbraw/zinc/19/73/86/573197386.db2.gz CZOQWKBNBQFBAY-VIFPVBQESA-N 0 0 193.250 1.486 10 30 ADEERN CC(C)C[S@@](=O)[C@@H](C)C#N 82788999 573197387 /nfs/dbraw/zinc/19/73/87/573197387.db2.gz XPMCRRPFZRLJCY-XVKPBYJWSA-N 0 0 159.254 1.303 10 30 ADEERN CC(C)C[S@](=O)C[C@H](C)C#N 82789012 573197402 /nfs/dbraw/zinc/19/74/02/573197402.db2.gz IQINTUXZLDAWHZ-LDYMZIIASA-N 0 0 173.281 1.551 10 30 ADEERN C/C=C/CC#C[C@@H](O)CC 238302531 573197406 /nfs/dbraw/zinc/19/74/06/573197406.db2.gz ZETUCOFVYQBGIY-SGRBOOSSSA-N 0 0 138.210 1.727 10 30 ADEERN CC[C@H](O)CNN=C(C)[C@@H](C)CC 308304924 573197411 /nfs/dbraw/zinc/19/74/11/573197411.db2.gz NWUJNPIMGVHLDW-WPRPVWTQSA-N 0 0 186.299 1.769 10 30 ADEERN COCc1cccc([C@@H](O)CC=O)c1 159405517 573197413 /nfs/dbraw/zinc/19/74/13/573197413.db2.gz YZUIEABCLNHFOS-NSHDSACASA-N 0 0 194.230 1.455 10 30 ADEERN CCC1CCC(C#N)([C@H](O)C=O)CC1 85897375 573197415 /nfs/dbraw/zinc/19/74/15/573197415.db2.gz KXJSWMZBDRLUEP-HSOILSAZSA-N 0 0 195.262 1.656 10 30 ADEERN CC[C@H](O)C#Cc1ccc(C)nc1 238302791 573197442 /nfs/dbraw/zinc/19/74/42/573197442.db2.gz YEIJGVJIVFKQRK-NSHDSACASA-N 0 0 175.231 1.512 10 30 ADEERN C[C@H](C#N)[S@](=O)c1cccs1 82788823 573197454 /nfs/dbraw/zinc/19/74/54/573197454.db2.gz JIPYZCVAZSYCAY-KSBSHMNSSA-N 0 0 185.273 1.768 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1cncn1C1CC1 85898113 573197455 /nfs/dbraw/zinc/19/74/55/573197455.db2.gz VGBYNVFGSHDCSR-GMSGAONNSA-N 0 0 191.234 1.411 10 30 ADEERN C[S@](=O)C[C@H](C#N)c1ccccc1 82789402 573197472 /nfs/dbraw/zinc/19/74/72/573197472.db2.gz CZMPHQIHCDMWKO-GXFFZTMASA-N 0 0 193.271 1.672 10 30 ADEERN CCC(=O)C(C)(C)N1CCC[C@@H]1C#N 259603279 573197479 /nfs/dbraw/zinc/19/74/79/573197479.db2.gz GIEPPRLTAGWOSP-SECBINFHSA-N 0 0 194.278 1.732 10 30 ADEERN C[C@@H]1CC[C@H](C#N)[C@H]([S@](C)=O)C1 82789482 573197488 /nfs/dbraw/zinc/19/74/88/573197488.db2.gz WDOQOSUWWJYQKP-MFYTUXHUSA-N 0 0 185.292 1.693 10 30 ADEERN CC[C@H](C#N)[C@@]1(O)CCCOCC1 85895776 573197500 /nfs/dbraw/zinc/19/75/00/573197500.db2.gz IQMFMFLHFSHCDV-NXEZZACHSA-N 0 0 183.251 1.468 10 30 ADEERN CCC(CC)CC=NOCC(N)=O 308306460 573197502 /nfs/dbraw/zinc/19/75/02/573197502.db2.gz OTPXKTFAEIFKAW-UHFFFAOYSA-N 0 0 186.255 1.300 10 30 ADEERN CCO[C@@](C)(C=O)C(F)(F)F 258580205 573197536 /nfs/dbraw/zinc/19/75/36/573197536.db2.gz SIBMBADPFUGESH-YFKPBYRVSA-N 0 0 170.130 1.543 10 30 ADEERN N#CC[S@](=O)C1CCCC1 82789556 573197551 /nfs/dbraw/zinc/19/75/51/573197551.db2.gz DAEYKJFPJRRORU-SNVBAGLBSA-N 0 0 157.238 1.201 10 30 ADEERN C[C@](O)(C=O)C1(C#N)CCCCCC1 85897891 573197562 /nfs/dbraw/zinc/19/75/62/573197562.db2.gz RLOQQCWZVBSVME-JTQLQIEISA-N 0 0 195.262 1.800 10 30 ADEERN N#CCC[S@@](=O)C1CCCC1 82789554 573197576 /nfs/dbraw/zinc/19/75/76/573197576.db2.gz UEYVRYOSOVXQHC-NSHDSACASA-N 0 0 171.265 1.591 10 30 ADEERN CC[C@H](C#N)[S@](=O)CC 82788633 573197582 /nfs/dbraw/zinc/19/75/82/573197582.db2.gz FVOLPOCDSGZIKU-MUWHJKNJSA-N 0 0 145.227 1.057 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)([C@](C)(O)C=O)C1 85897770 573197592 /nfs/dbraw/zinc/19/75/92/573197592.db2.gz OEGVHCQHPRJPHZ-GMTAPVOTSA-N 0 0 195.262 1.656 10 30 ADEERN C[C@@](O)(C=O)C1(C#N)CCCCC1 85897860 573197600 /nfs/dbraw/zinc/19/76/00/573197600.db2.gz CSJIUDRXDWXXNG-SECBINFHSA-N 0 0 181.235 1.410 10 30 ADEERN CCCC[S@](=O)[C@@H](C)C#N 82789154 573197614 /nfs/dbraw/zinc/19/76/14/573197614.db2.gz YEOHGUNVGOQTOH-OIBJUYFYSA-N 0 0 159.254 1.447 10 30 ADEERN CC[S@](=O)[C@@H](C)CC#N 82788622 573197619 /nfs/dbraw/zinc/19/76/19/573197619.db2.gz ASHFZNDMGNEUIF-IMTBSYHQSA-N 0 0 145.227 1.057 10 30 ADEERN C=C[C@H](O)[C@](C)(CC)OC 222754416 573197631 /nfs/dbraw/zinc/19/76/31/573197631.db2.gz RAOCOTXBYZMYRS-YUMQZZPRSA-N 0 0 144.214 1.348 10 30 ADEERN CCC(O)=C(C#N)C(=O)[C@@H](C)CC 308305929 573197687 /nfs/dbraw/zinc/19/76/87/573197687.db2.gz OJXHTEUTEVXOGZ-JGVFFNPUSA-N 0 0 181.235 1.720 10 30 ADEERN CCn1cncc1[C@H](O)[C@H](C)C#N 85897996 573197715 /nfs/dbraw/zinc/19/77/15/573197715.db2.gz CIJDCVSVYYORSX-VXNVDRBHSA-N 0 0 179.223 1.096 10 30 ADEERN CC(C)(C)[S@@](=O)CCCC#N 82788709 573197734 /nfs/dbraw/zinc/19/77/34/573197734.db2.gz SHRGQDXWTMGUGL-LLVKDONJSA-N 0 0 173.281 1.837 10 30 ADEERN CCOC(=O)C1=C(C)C(=O)[C@@H]1C 238302576 573197739 /nfs/dbraw/zinc/19/77/39/573197739.db2.gz HESVHVJKPHJYJE-RXMQYKEDSA-N 0 0 168.192 1.085 10 30 ADEERN C[C@H](C#N)[C@]1(O)CCCOCC1 85895745 573197740 /nfs/dbraw/zinc/19/77/40/573197740.db2.gz WHFVAQCIZOMZFR-BDAKNGLRSA-N 0 0 169.224 1.078 10 30 ADEERN C=C[C@H](O)[C@@](C)(CC)OC 222754469 573197753 /nfs/dbraw/zinc/19/77/53/573197753.db2.gz RAOCOTXBYZMYRS-JGVFFNPUSA-N 0 0 144.214 1.348 10 30 ADEERN N#CC1(CN2CCCCC2=O)CC1 260114733 573197763 /nfs/dbraw/zinc/19/77/63/573197763.db2.gz PNRKAKMUWMMPRK-UHFFFAOYSA-N 0 0 178.235 1.303 10 30 ADEERN CC(C)C[S@](=O)[C@@H](C)CC#N 82789016 573197766 /nfs/dbraw/zinc/19/77/66/573197766.db2.gz LPRXNWKPAHHBJB-GZMMTYOYSA-N 0 0 173.281 1.693 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1cncn1C 85897938 573197770 /nfs/dbraw/zinc/19/77/70/573197770.db2.gz VCDPROUDJHPEKG-VXNVDRBHSA-N 0 0 179.223 1.003 10 30 ADEERN Cc1cnn([C@@H](C)C[C@](C)(N)C#N)c1 82795214 573197771 /nfs/dbraw/zinc/19/77/71/573197771.db2.gz MWCTXUNTITZZNY-UWVGGRQHSA-N 0 0 192.266 1.384 10 30 ADEERN C[C@@H](C#N)[S@@](=O)C1CCCC1 82789568 573197792 /nfs/dbraw/zinc/19/77/92/573197792.db2.gz KHBDJIGADWIDJI-CPCISQLKSA-N 0 0 171.265 1.590 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1cncn1C 85897932 573197799 /nfs/dbraw/zinc/19/77/99/573197799.db2.gz VCDPROUDJHPEKG-APPZFPTMSA-N 0 0 179.223 1.003 10 30 ADEERN N#CC1(C2(O)CCC2)CCOCC1 85898193 573197810 /nfs/dbraw/zinc/19/78/10/573197810.db2.gz PPPVXPHLCFXGTD-UHFFFAOYSA-N 0 0 181.235 1.222 10 30 ADEERN C[C@@H]1CC[C@](O)([C@]2(C#N)CCOC2)C1 85894477 573197816 /nfs/dbraw/zinc/19/78/16/573197816.db2.gz XAYTUACLLHXUOW-OUAUKWLOSA-N 0 0 195.262 1.468 10 30 ADEERN C/C=C/CCNC(=O)CCCC#N 308306658 573197828 /nfs/dbraw/zinc/19/78/28/573197828.db2.gz OUKPJVNSILIQQG-NSCUHMNNSA-N 0 0 180.251 1.763 10 30 ADEERN CC[C@@H](O)CNN=C(C)[C@H](C)CC 308304921 573197840 /nfs/dbraw/zinc/19/78/40/573197840.db2.gz NWUJNPIMGVHLDW-PSASIEDQSA-N 0 0 186.299 1.769 10 30 ADEERN C[S@](=O)C[C@@H](C#N)c1ccccc1 82789399 573197844 /nfs/dbraw/zinc/19/78/44/573197844.db2.gz CZMPHQIHCDMWKO-ZWNOBZJWSA-N 0 0 193.271 1.672 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)([C@H](O)C=O)C1 85897219 573197883 /nfs/dbraw/zinc/19/78/83/573197883.db2.gz DYGPWKGQANARTQ-OPRDCNLKSA-N 0 0 181.235 1.266 10 30 ADEERN CSC1(C=NNC[C@H](C)C#N)CC1 308305841 573197893 /nfs/dbraw/zinc/19/78/93/573197893.db2.gz NWRWIPVXOKYJNV-MRVPVSSYSA-N 0 0 197.307 1.617 10 30 ADEERN CC(C)[S@@](=O)CCCC#N 82789375 573197897 /nfs/dbraw/zinc/19/78/97/573197897.db2.gz QSXDWNMIDIVXKV-SNVBAGLBSA-N 0 0 159.254 1.447 10 30 ADEERN C=CC[C@@]1(O)CC[C@H](CC)C1=O 238310274 573197899 /nfs/dbraw/zinc/19/78/99/573197899.db2.gz OCNHOHGFJQTXOI-WCBMZHEXSA-N 0 0 168.236 1.683 10 30 ADEERN CC[C@H](CC#N)[S@@](=O)C(C)C 82789301 573197904 /nfs/dbraw/zinc/19/79/04/573197904.db2.gz VUFKYCIDVRVLCW-LDYMZIIASA-N 0 0 173.281 1.836 10 30 ADEERN CC[C@](C)(C#N)C1(O)CCC1 85898184 573197905 /nfs/dbraw/zinc/19/79/05/573197905.db2.gz GTQFYBGVCCCGSV-MRVPVSSYSA-N 0 0 153.225 1.841 10 30 ADEERN C[C@H](C#N)[C@H](O)c1cncn1C1CC1 85898111 573197921 /nfs/dbraw/zinc/19/79/21/573197921.db2.gz VGBYNVFGSHDCSR-XCBNKYQSSA-N 0 0 191.234 1.411 10 30 ADEERN CC(C)C[S@@](=O)C[C@H](C)C#N 82789010 573197937 /nfs/dbraw/zinc/19/79/37/573197937.db2.gz IQINTUXZLDAWHZ-KCJUWKMLSA-N 0 0 173.281 1.551 10 30 ADEERN CCC[S@@](=O)[C@@H](C#N)CC 82788779 573197943 /nfs/dbraw/zinc/19/79/43/573197943.db2.gz KFLYDIRTHQRXGS-XCBNKYQSSA-N 0 0 159.254 1.447 10 30 ADEERN CC[C@@](O)(C1CC1)[C@@]1(C#N)CCOC1 85895294 573197945 /nfs/dbraw/zinc/19/79/45/573197945.db2.gz FOPWSAZDQLRGHC-GHMZBOCLSA-N 0 0 195.262 1.468 10 30 ADEERN CC[C@H](CC#N)[S@@](=O)CC 82788519 573197948 /nfs/dbraw/zinc/19/79/48/573197948.db2.gz OWGBMGZUAGCAHV-GMSGAONNSA-N 0 0 159.254 1.447 10 30 ADEERN CCC(C)(C)C=NN[C@@H]1CCOC1 308305967 573197949 /nfs/dbraw/zinc/19/79/49/573197949.db2.gz OMBYMMXRFJAOID-SECBINFHSA-N 0 0 184.283 1.787 10 30 ADEERN CC(C)n1cncc1[C@H](O)[C@@H](C)C#N 85898083 573197967 /nfs/dbraw/zinc/19/79/67/573197967.db2.gz KFDLLLJYJFWVMR-WCBMZHEXSA-N 0 0 193.250 1.657 10 30 ADEERN CCCC[S@@](=O)[C@@H](C)C#N 82789151 573197979 /nfs/dbraw/zinc/19/79/79/573197979.db2.gz YEOHGUNVGOQTOH-XVKPBYJWSA-N 0 0 159.254 1.447 10 30 ADEERN CC[C@@H](C#N)[C@]1(O)CCCOCC1 85895765 573197983 /nfs/dbraw/zinc/19/79/83/573197983.db2.gz IQMFMFLHFSHCDV-UWVGGRQHSA-N 0 0 183.251 1.468 10 30 ADEERN CC(C)[S@@](=O)C[C@@H](C)C#N 82789336 573198019 /nfs/dbraw/zinc/19/80/19/573198019.db2.gz INAFZRXVQGSWEG-OIBJUYFYSA-N 0 0 159.254 1.303 10 30 ADEERN C[C@@H](C#N)[S@](=O)C(C)(C)C 82788680 573198022 /nfs/dbraw/zinc/19/80/22/573198022.db2.gz KPGPZPKEKJSBCH-QUBYGPBYSA-N 0 0 159.254 1.446 10 30 ADEERN N#CCC[S@@](=O)C1CCCCC1 82789231 573198058 /nfs/dbraw/zinc/19/80/58/573198058.db2.gz IKHZSVIZCMLSGX-LBPRGKRZSA-N 0 0 185.292 1.981 10 30 ADEERN C[C@@](O)(CC=O)C1(C#N)CCCCC1 85897594 573198071 /nfs/dbraw/zinc/19/80/71/573198071.db2.gz BMVOPBRMKIUAHE-SNVBAGLBSA-N 0 0 195.262 1.800 10 30 ADEERN CCOC(=O)[C@@H]1O[C@]1(C)C1CCC1 259366082 573198088 /nfs/dbraw/zinc/19/80/88/573198088.db2.gz QJTMGKPFJOPUMA-WCBMZHEXSA-N 0 0 184.235 1.507 10 30 ADEERN CC1(C)CCC(C#N)([C@@H](O)C=O)CC1 85897280 573198093 /nfs/dbraw/zinc/19/80/93/573198093.db2.gz BTHJIYYLPICVBI-VIFPVBQESA-N 0 0 195.262 1.656 10 30 ADEERN CC[C@@H](CC#N)[S@@](C)=O 82789406 573198096 /nfs/dbraw/zinc/19/80/96/573198096.db2.gz IWORWJFHLOCEGW-RCOVLWMOSA-N 0 0 145.227 1.057 10 30 ADEERN CCC(O)=C(C#N)C(=O)[C@H](C)CC 308305930 573198101 /nfs/dbraw/zinc/19/81/01/573198101.db2.gz OJXHTEUTEVXOGZ-SFYZADRCSA-N 0 0 181.235 1.720 10 30 ADEERN N#CC1([C@@H](O)C=O)CCCCCC1 85897395 573198108 /nfs/dbraw/zinc/19/81/08/573198108.db2.gz XUDKYXURZIQGAT-VIFPVBQESA-N 0 0 181.235 1.410 10 30 ADEERN C[C@H](CC#N)[S@@](=O)C(C)(C)C 82788696 573198111 /nfs/dbraw/zinc/19/81/11/573198111.db2.gz URDSUSKDESOJPB-HQJQHLMTSA-N 0 0 173.281 1.836 10 30 ADEERN C[C@@H](C#N)[S@](=O)c1cccs1 82788821 573198154 /nfs/dbraw/zinc/19/81/54/573198154.db2.gz JIPYZCVAZSYCAY-UPONEAKYSA-N 0 0 185.273 1.768 10 30 ADEERN N#C[C@@H]1NCCc2c1[nH]c1cnccc21 259603216 573198175 /nfs/dbraw/zinc/19/81/75/573198175.db2.gz GHLWDSHKLWDKHB-VIFPVBQESA-N 0 0 198.229 1.273 10 30 ADEERN Cn1cncc1[C@@H](O)C1(C#N)CCC1 85897953 573198179 /nfs/dbraw/zinc/19/81/79/573198179.db2.gz CWVZKNZESYLCCS-SECBINFHSA-N 0 0 191.234 1.147 10 30 ADEERN CCCC[S@](=O)[C@H](C#N)CC 82789174 573198198 /nfs/dbraw/zinc/19/81/98/573198198.db2.gz PTEOHIHOBJAPAG-GZMMTYOYSA-N 0 0 173.281 1.837 10 30 ADEERN CC[C@@](O)(C1CC1)[C@]1(C#N)CCOC1 85895292 573198223 /nfs/dbraw/zinc/19/82/23/573198223.db2.gz FOPWSAZDQLRGHC-WDEREUQCSA-N 0 0 195.262 1.468 10 30 ADEERN CC[S@@](=O)[C@@H](C)CC#N 82788620 573198231 /nfs/dbraw/zinc/19/82/31/573198231.db2.gz ASHFZNDMGNEUIF-RCOVLWMOSA-N 0 0 145.227 1.057 10 30 ADEERN CC(C)(C#N)[C@@]1(O)CCCOCC1 85895742 573198237 /nfs/dbraw/zinc/19/82/37/573198237.db2.gz SEKNLEYPSBQXPJ-SNVBAGLBSA-N 0 0 183.251 1.468 10 30 ADEERN CC(C)C[S@@](=O)[C@H](C)CC#N 82789017 573198254 /nfs/dbraw/zinc/19/82/54/573198254.db2.gz LPRXNWKPAHHBJB-KCJUWKMLSA-N 0 0 173.281 1.693 10 30 ADEERN CC[C@H](CC#N)[S@](=O)C(C)C 82789304 573198260 /nfs/dbraw/zinc/19/82/60/573198260.db2.gz VUFKYCIDVRVLCW-KCJUWKMLSA-N 0 0 173.281 1.836 10 30 ADEERN CCCC[S@@](=O)CCC#N 82789126 573198309 /nfs/dbraw/zinc/19/83/09/573198309.db2.gz AWNNSTZYECDHBU-JTQLQIEISA-N 0 0 159.254 1.449 10 30 ADEERN CC[C@](O)(C1CC1)[C@@]1(C#N)CCOC1 85895299 573198311 /nfs/dbraw/zinc/19/83/11/573198311.db2.gz FOPWSAZDQLRGHC-MNOVXSKESA-N 0 0 195.262 1.468 10 30 ADEERN CC[C@@H](C#N)[S@](=O)CC 82788631 573198314 /nfs/dbraw/zinc/19/83/14/573198314.db2.gz FVOLPOCDSGZIKU-RCOVLWMOSA-N 0 0 145.227 1.057 10 30 ADEERN O=CCCc1cccc2c1CC(=O)N2 257967086 573198333 /nfs/dbraw/zinc/19/83/33/573198333.db2.gz CMFZFHAIKBWGEF-UHFFFAOYSA-N 0 0 189.214 1.313 10 30 ADEERN C[C@@H](C#N)C[S@@](=O)C1CCCC1 82789578 573198345 /nfs/dbraw/zinc/19/83/45/573198345.db2.gz MRLHBYICELUACH-UFBFGSQYSA-N 0 0 185.292 1.837 10 30 ADEERN Cn1cncc1[C@@H](O)C(C)(C)C#N 85897901 573198348 /nfs/dbraw/zinc/19/83/48/573198348.db2.gz DJFAHQVMAFIAIM-MRVPVSSYSA-N 0 0 179.223 1.003 10 30 ADEERN CC[C@@H](CC#N)[S@@](=O)CCOC 82789054 573198375 /nfs/dbraw/zinc/19/83/75/573198375.db2.gz TYUGVDPBJAHSKL-QPUJVOFHSA-N 0 0 189.280 1.074 10 30 ADEERN CC(C)[S@](=O)[C@H](C)C#N 82789332 573198381 /nfs/dbraw/zinc/19/83/81/573198381.db2.gz VWROCPYGVVCTMH-HZGVNTEJSA-N 0 0 145.227 1.056 10 30 ADEERN CC(C)[S@@](=O)[C@H](C)C#N 82789330 573198417 /nfs/dbraw/zinc/19/84/17/573198417.db2.gz 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85897740 573198501 /nfs/dbraw/zinc/19/85/01/573198501.db2.gz JMDUPBMWXNHBNR-MXWKQRLJSA-N 0 0 195.262 1.656 10 30 ADEERN N#CC[S@](=O)C1CCCCC1 82789232 573198504 /nfs/dbraw/zinc/19/85/04/573198504.db2.gz PLVQJSNUKNTZQL-LLVKDONJSA-N 0 0 171.265 1.591 10 30 ADEERN CCCC[S@@](=O)CC#N 82789131 573198509 /nfs/dbraw/zinc/19/85/09/573198509.db2.gz DQDJSRZQZJVALH-VIFPVBQESA-N 0 0 145.227 1.059 10 30 ADEERN C[C@@H](C#N)C[S@](=O)C1CCCC1 82789582 573198513 /nfs/dbraw/zinc/19/85/13/573198513.db2.gz MRLHBYICELUACH-QPUJVOFHSA-N 0 0 185.292 1.837 10 30 ADEERN CC[C@H](C)[S@@](=O)[C@H](C#N)CC 82788470 573198521 /nfs/dbraw/zinc/19/85/21/573198521.db2.gz TZDLIAHQJYJZCT-LAEOZQHASA-N 0 0 173.281 1.836 10 30 ADEERN N[C@H](S)c1cccs1 259365154 573198528 /nfs/dbraw/zinc/19/85/28/573198528.db2.gz KJVOFJCOGFHULD-RXMQYKEDSA-N 0 0 145.252 1.635 10 30 ADEERN CC[C@H](O)[C@@H](C)C1=CC(=O)C(C)(C)O1 238309820 573198536 /nfs/dbraw/zinc/19/85/36/573198536.db2.gz VPYAEAVOMLJIIP-SFYZADRCSA-N 0 0 198.262 1.655 10 30 ADEERN 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/nfs/dbraw/zinc/21/04/64/573210464.db2.gz GIDCYFLYFAVTRB-SECBINFHSA-N 0 0 182.267 1.305 10 30 ADEERN CC(=O)C[C@H](C)[C@@H](C)C=O 115694070 573210470 /nfs/dbraw/zinc/21/04/70/573210470.db2.gz SXAPTJAXAHVKHV-BQBZGAKWSA-N 0 0 142.198 1.437 10 30 ADEERN O=C1Cc2ccccc2N1CCS 259375677 573210551 /nfs/dbraw/zinc/21/05/51/573210551.db2.gz VSPREUPRNBLSHQ-UHFFFAOYSA-N 0 0 193.271 1.506 10 30 ADEERN Cc1cc(CC#N)c2c(c1)OCO2 257972637 573210570 /nfs/dbraw/zinc/21/05/70/573210570.db2.gz IMCUWAJLQQVYTB-UHFFFAOYSA-N 0 0 175.187 1.790 10 30 ADEERN N#Cc1c(C=O)[nH]c2ccccc12 115672196 573210637 /nfs/dbraw/zinc/21/06/37/573210637.db2.gz YTPQUSOPPCIAKB-UHFFFAOYSA-N 0 0 170.171 1.852 10 30 ADEERN C/C=C/[C@@H]1CC(=O)C=CN1 104710573 573210828 /nfs/dbraw/zinc/21/08/28/573210828.db2.gz QTVHQJDYTPTEQU-TYWZFMJISA-N 0 0 137.182 1.007 10 30 ADEERN Cc1c(C#N)cc(C(=O)[O-])cc1C[NH3+] 306576034 573210819 /nfs/dbraw/zinc/21/08/19/573210819.db2.gz JUQOWWBGRZBSDK-UHFFFAOYSA-N 0 0 190.202 1.024 10 30 ADEERN CCC(C)(CC)NC(=O)CCC=O 308309122 573211002 /nfs/dbraw/zinc/21/10/02/573211002.db2.gz QAKSCHWMCZYWPP-UHFFFAOYSA-N 0 0 185.267 1.660 10 30 ADEERN Cc1noc([C@@H]2C[C@H]2C#N)n1 235968489 573211006 /nfs/dbraw/zinc/21/10/06/573211006.db2.gz NRHUOJGUKMFYAL-NTSWFWBYSA-N 0 0 149.153 1.005 10 30 ADEERN C/C=C\[C@H]1CC(=O)C=CN1 104709753 573211066 /nfs/dbraw/zinc/21/10/66/573211066.db2.gz QTVHQJDYTPTEQU-XDVGHUOJSA-N 0 0 137.182 1.007 10 30 ADEERN C#C[C@H](C)Oc1nc(N)c(F)cc1F 235534972 573211140 /nfs/dbraw/zinc/21/11/40/573211140.db2.gz XTFVRNSGDAAFDG-YFKPBYRVSA-N 0 0 198.172 1.343 10 30 ADEERN CC(=O)CC[C@@H](C)CC=O 115693134 573211178 /nfs/dbraw/zinc/21/11/78/573211178.db2.gz XXMZWYJISVJDBF-SSDOTTSWSA-N 0 0 142.198 1.581 10 30 ADEERN C[C@@H](C=O)[C@H](C)CC=O 115694256 573211189 /nfs/dbraw/zinc/21/11/89/573211189.db2.gz TWYNGQBEEVFDJH-RQJHMYQMSA-N 0 0 128.171 1.047 10 30 ADEERN C[C@@H](C#N)Nc1cccc(C(N)=O)c1 235533206 573211205 /nfs/dbraw/zinc/21/12/05/573211205.db2.gz UVHBCUOHKOPJRP-ZETCQYMHSA-N 0 0 189.218 1.109 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)C1CCOCC1 235538246 573211252 /nfs/dbraw/zinc/21/12/52/573211252.db2.gz GHZZIYACDZQDFH-IUCAKERBSA-N 0 0 182.267 1.303 10 30 ADEERN C#CCN[C@@](C)(CCC=C)C(=O)OC 132107738 573211271 /nfs/dbraw/zinc/21/12/71/573211271.db2.gz GBKHYFOGRUGKRE-NSHDSACASA-N 0 0 195.262 1.107 10 30 ADEERN SC1(c2cccs2)COC1 258486883 573211347 /nfs/dbraw/zinc/21/13/47/573211347.db2.gz CJJQRULRIPPQQN-UHFFFAOYSA-N 0 0 172.274 1.903 10 30 ADEERN CCn1nc(C)cc1C(=O)CC#N 238306819 573211361 /nfs/dbraw/zinc/21/13/61/573211361.db2.gz NGBOVTWOOOQSLE-UHFFFAOYSA-N 0 0 177.207 1.308 10 30 ADEERN C#C[C@H](C)NCc1ccccc1C#N 235532479 573211372 /nfs/dbraw/zinc/21/13/72/573211372.db2.gz FVRAEILFMIQXSS-JTQLQIEISA-N 0 0 184.242 1.670 10 30 ADEERN CC(C)(C#N)NC(=O)N1CCCC1 85960698 573214098 /nfs/dbraw/zinc/21/40/98/573214098.db2.gz FEPHYXKEEQLQFO-UHFFFAOYSA-N 0 0 181.239 1.094 10 30 ADEERN CC[C@]1(C)O[C@@](C)(CC)C(=CN)C1=O 238307590 573213440 /nfs/dbraw/zinc/21/34/40/573213440.db2.gz HOCQQEQICFVAQN-IJUHFESZSA-N 0 0 197.278 1.766 10 30 ADEERN CC[C@]1(C)OC(C)(C)O[C@H]1C=O 238307157 573214118 /nfs/dbraw/zinc/21/41/18/573214118.db2.gz CMOBOJIYEGQDLF-CBAPKCEASA-N 0 0 172.224 1.506 10 30 ADEERN N#CCOCCNc1ccccc1 715137098 573213460 /nfs/dbraw/zinc/21/34/60/573213460.db2.gz FGKBCRZMXYCUKP-UHFFFAOYSA-N 0 0 176.219 1.639 10 30 ADEERN C=CCOCCOC(=O)[C@@H]1C[C@@H]1C 308355517 573213476 /nfs/dbraw/zinc/21/34/76/573213476.db2.gz AVYCTZDYXXCNSV-DTWKUNHWSA-N 0 0 184.235 1.388 10 30 ADEERN CC[C@]1(C)O[C@@](C)(CC)C(C=O)=C1O 238307607 573213478 /nfs/dbraw/zinc/21/34/78/573213478.db2.gz LCDBCTTZSYFOPQ-LSJOCFKGSA-N 0 0 198.262 1.738 10 30 ADEERN CN(CC#N)C(=O)N1CCCCC1 85962261 573213537 /nfs/dbraw/zinc/21/35/37/573213537.db2.gz VZLOZBBHIHAPMJ-UHFFFAOYSA-N 0 0 181.239 1.048 10 30 ADEERN CCN(C)C(=O)N1CCC[C@H]1C#N 85966298 573213584 /nfs/dbraw/zinc/21/35/84/573213584.db2.gz OBZUPJBGODMTQJ-QMMMGPOBSA-N 0 0 181.239 1.046 10 30 ADEERN C[C@@H](C#N)Oc1ccc(F)cc1CO 235539466 573213592 /nfs/dbraw/zinc/21/35/92/573213592.db2.gz KVMWHXAAHRUYHL-ZETCQYMHSA-N 0 0 195.193 1.609 10 30 ADEERN CC(C)/C=[NH+]/CCC(=O)[O-] 104715753 573213615 /nfs/dbraw/zinc/21/36/15/573213615.db2.gz FQIMROANLRMBQX-VMPITWQZSA-N 0 0 143.186 1.188 10 30 ADEERN C#C[C@H](CC)C(C)=O 238313870 573214132 /nfs/dbraw/zinc/21/41/32/573214132.db2.gz AVWIFCNBGMVSDH-SSDOTTSWSA-N 0 0 110.156 1.235 10 30 ADEERN CC(C)(C#N)NC(=O)N1CCCCC1 85962244 573213674 /nfs/dbraw/zinc/21/36/74/573213674.db2.gz PKIOXGXNFJPZPD-UHFFFAOYSA-N 0 0 195.266 1.484 10 30 ADEERN C[C@@]1(c2cccc(O)c2)C[C@H]1C=O 257971971 573213682 /nfs/dbraw/zinc/21/36/82/573213682.db2.gz YRQMPHCSMZQEQR-ONGXEEELSA-N 0 0 176.215 1.869 10 30 ADEERN CN[C@@H](C#N)[C@@H](F)c1ccccc1 238313683 573213721 /nfs/dbraw/zinc/21/37/21/573213721.db2.gz SKCXSDCOJMJPEP-UWVGGRQHSA-N 0 0 178.210 1.809 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)N1CCCC1 85960737 573213751 /nfs/dbraw/zinc/21/37/51/573213751.db2.gz PGCKQQYENAGHNG-QMMMGPOBSA-N 0 0 181.239 1.046 10 30 ADEERN CC(C)[C@@H](C#N)NC(=O)N1CCCC1 85960781 573213788 /nfs/dbraw/zinc/21/37/88/573213788.db2.gz SQMHZOGZYOCUSO-SECBINFHSA-N 0 0 195.266 1.340 10 30 ADEERN CC[C@H]([NH3+])c1cc(O)c(O)c(C#N)c1 238313739 573213841 /nfs/dbraw/zinc/21/38/41/573213841.db2.gz CYMYGMXPRXQHME-QMMMGPOBSA-N 0 0 192.218 1.379 10 30 ADEERN C#Cc1ccc2c(c1)N(C)CC2 238313655 573213869 /nfs/dbraw/zinc/21/38/69/573213869.db2.gz SCDAIGPDSACDLJ-UHFFFAOYSA-N 0 0 157.216 1.660 10 30 ADEERN C#CCS[C@H](C)[C@H](C)O 235537777 573213893 /nfs/dbraw/zinc/21/38/93/573213893.db2.gz LCXXBEJJPPYEQA-NKWVEPMBSA-N 0 0 144.239 1.122 10 30 ADEERN N#C[C@@H]1CCCN1C(=O)N1CCCC1 85960777 573213950 /nfs/dbraw/zinc/21/39/50/573213950.db2.gz WYOUGIOIUUKVDC-VIFPVBQESA-N 0 0 193.250 1.190 10 30 ADEERN CCc1nc2c(n1C)C[C@@H](C=O)CC2 238307534 573213955 /nfs/dbraw/zinc/21/39/55/573213955.db2.gz CABHDFXZXYCLMN-QMMMGPOBSA-N 0 0 192.262 1.286 10 30 ADEERN CC1CCN(C(=O)N(C)CC#N)CC1 85966173 573213971 /nfs/dbraw/zinc/21/39/71/573213971.db2.gz AMCFGXWICAZVRY-UHFFFAOYSA-N 0 0 195.266 1.294 10 30 ADEERN C[C@H](C#N)NC(=O)N1CCCCCC1 85963932 573213976 /nfs/dbraw/zinc/21/39/76/573213976.db2.gz IYOAWRLLVPHHPF-SECBINFHSA-N 0 0 195.266 1.484 10 30 ADEERN C=C[C@H](C)Nc1cccc(C(N)=O)c1 235533297 573213977 /nfs/dbraw/zinc/21/39/77/573213977.db2.gz LTPSGXZPNXKSJF-QMMMGPOBSA-N 0 0 190.246 1.772 10 30 ADEERN C#C[C@@](C)(C=C)OC(=O)COCC 308308325 573213987 /nfs/dbraw/zinc/21/39/87/573213987.db2.gz PJDSOVFUNHGWTD-JTQLQIEISA-N 0 0 182.219 1.144 10 30 ADEERN CCc1c[nH]c(/C=N/O)c1CC 238307262 573213997 /nfs/dbraw/zinc/21/39/97/573213997.db2.gz ZHYGHQYHZGAVEO-IZZDOVSWSA-N 0 0 166.224 1.948 10 30 ADEERN C[C@@H](O)[C@@H](C)Nc1cc(C#N)ccn1 306571927 573214030 /nfs/dbraw/zinc/21/40/30/573214030.db2.gz OMESULAYNYOFHE-HTQZYQBOSA-N 0 0 191.234 1.134 10 30 ADEERN CC1CCN(C(=O)N[C@H](C)C#N)CC1 85966068 573214171 /nfs/dbraw/zinc/21/41/71/573214171.db2.gz LOLFCZCXWUALTI-SECBINFHSA-N 0 0 195.266 1.340 10 30 ADEERN C=CCC[C@@](C)(NCC=C)C(=O)OC 132106221 573214214 /nfs/dbraw/zinc/21/42/14/573214214.db2.gz VSEJIIWKKYXTRS-LLVKDONJSA-N 0 0 197.278 1.660 10 30 ADEERN CN[C@](C)(C#N)Cc1ccc(O)cc1 238313651 573214222 /nfs/dbraw/zinc/21/42/22/573214222.db2.gz KIFKMTYTGHCAPQ-NSHDSACASA-N 0 0 190.246 1.436 10 30 ADEERN C=[NH+]CCCCCC(=O)[O-] 104730514 573221606 /nfs/dbraw/zinc/22/16/06/573221606.db2.gz QOCRCVASARRKRS-UHFFFAOYSA-N 0 0 143.186 1.332 10 30 ADEERN CC[C@H]([NH3+])c1cc(O)cc(C#N)c1[O-] 238313843 573214669 /nfs/dbraw/zinc/21/46/69/573214669.db2.gz HBEFMEVOLLMZGI-VIFPVBQESA-N 0 0 192.218 1.379 10 30 ADEERN Cc1[nH]c(-c2cccnn2)nc1C#N 259378675 573214685 /nfs/dbraw/zinc/21/46/85/573214685.db2.gz FJALADPKHSSSPX-UHFFFAOYSA-N 0 0 185.190 1.047 10 30 ADEERN CN=C(NC#N)c1cccc(OC)c1 238313977 573214692 /nfs/dbraw/zinc/21/46/92/573214692.db2.gz BPEYWZRWMAMVKX-UHFFFAOYSA-N 0 0 189.218 1.142 10 30 ADEERN C[C@@H]1CCCN(C(=O)N[C@H](C)C#N)C1 85966086 573214704 /nfs/dbraw/zinc/21/47/04/573214704.db2.gz NHVZMNAXLLYWHG-RKDXNWHRSA-N 0 0 195.266 1.340 10 30 ADEERN N#CCc1cc(O)cc2c1OCO2 257974361 573214707 /nfs/dbraw/zinc/21/47/07/573214707.db2.gz IRDHYCYUCRKVKL-UHFFFAOYSA-N 0 0 177.159 1.187 10 30 ADEERN CC[C@]1(C)OC(C)=CC1=O 238307163 573214727 /nfs/dbraw/zinc/21/47/27/573214727.db2.gz CPZMXFMQGPRBFG-QMMMGPOBSA-N 0 0 140.182 1.658 10 30 ADEERN N#Cc1cnn([C@H]2CCC[C@H]2F)c1 221278894 573214733 /nfs/dbraw/zinc/21/47/33/573214733.db2.gz CWOFZDWQSMJFKG-BDAKNGLRSA-N 0 0 179.198 1.818 10 30 ADEERN CC[C@@H](C#N)NC(=O)N1CCCCC1 85962254 573214805 /nfs/dbraw/zinc/21/48/05/573214805.db2.gz BPODVTLSOZYGDM-VIFPVBQESA-N 0 0 195.266 1.484 10 30 ADEERN O=C[C@H]1CSc2ccc(O)cc21 257974318 573214808 /nfs/dbraw/zinc/21/48/08/573214808.db2.gz GSILGKXTNGYSFQ-LURJTMIESA-N 0 0 180.228 1.780 10 30 ADEERN C[C@H](O)[C@@H](C)Nc1cc(C#N)ccn1 306571929 573216058 /nfs/dbraw/zinc/21/60/58/573216058.db2.gz OMESULAYNYOFHE-SFYZADRCSA-N 0 0 191.234 1.134 10 30 ADEERN CCSc1ncc(C#N)cn1 238308034 573216492 /nfs/dbraw/zinc/21/64/92/573216492.db2.gz AMVUMLOZFDYRSS-UHFFFAOYSA-N 0 0 165.221 1.460 10 30 ADEERN C[C@H](C#N)N(C)C(=O)N1CCCCC1 85962273 573215672 /nfs/dbraw/zinc/21/56/72/573215672.db2.gz NAEOKWKNAPPUEH-SECBINFHSA-N 0 0 195.266 1.436 10 30 ADEERN C[C@@H](C#N)NC(=O)N1CCCCC1 85962247 573215679 /nfs/dbraw/zinc/21/56/79/573215679.db2.gz VOHIGRYBXUKUJG-QMMMGPOBSA-N 0 0 181.239 1.094 10 30 ADEERN C=C[C@H]1C[N@H+](C)CC[C@@H]1CC(=O)[O-] 238308525 573215757 /nfs/dbraw/zinc/21/57/57/573215757.db2.gz LPAPIYGLNIWPDF-DTWKUNHWSA-N 0 0 183.251 1.215 10 30 ADEERN CCc1[nH]c(-c2ncc[nH]2)nc1C#N 259378723 573215778 /nfs/dbraw/zinc/21/57/78/573215778.db2.gz FMIRKGPEBWWXGR-UHFFFAOYSA-N 0 0 187.206 1.234 10 30 ADEERN N#Cc1c(N)ccc2cc(N)sc12 306571317 573215790 /nfs/dbraw/zinc/21/57/90/573215790.db2.gz AIWRDTNJKQJELU-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN Cc1nc(C#N)c(-c2cscn2)[nH]1 77595738 573215791 /nfs/dbraw/zinc/21/57/91/573215791.db2.gz GMOJXFVCLUROIH-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN C[C@H](CC#N)NC(=O)N1CCCCC1 85962277 573215808 /nfs/dbraw/zinc/21/58/08/573215808.db2.gz WJCYHRXPDFPNSS-SECBINFHSA-N 0 0 195.266 1.484 10 30 ADEERN CC[C@H](C)/C(C)=N/OC(N)=O 238308101 573215856 /nfs/dbraw/zinc/21/58/56/573215856.db2.gz NSDLMAJVMVEQFK-XRNQXKHXSA-N 0 0 158.201 1.504 10 30 ADEERN C[C@H](Nc1cc(C#N)ccn1)[C@@H](C)O 306571928 573216050 /nfs/dbraw/zinc/21/60/50/573216050.db2.gz OMESULAYNYOFHE-JGVFFNPUSA-N 0 0 191.234 1.134 10 30 ADEERN N#Cc1cnn([C@@H]2CCC[C@H]2F)c1 221278838 573216097 /nfs/dbraw/zinc/21/60/97/573216097.db2.gz CWOFZDWQSMJFKG-RKDXNWHRSA-N 0 0 179.198 1.818 10 30 ADEERN CC#CC[NH2+]CC[C@H](C)CC(=O)[O-] 320357263 573216099 /nfs/dbraw/zinc/21/60/99/573216099.db2.gz GPMGVOQGIVLRAW-VIFPVBQESA-N 0 0 183.251 1.100 10 30 ADEERN CC(C)[C@H](C)/C=N/O 115794609 573216105 /nfs/dbraw/zinc/21/61/05/573216105.db2.gz BMHIVRGZCIEOJQ-LTYDNXFVSA-N 0 0 115.176 1.739 10 30 ADEERN C#C[C@H](C)NC(=O)NO[C@H](C)CC 308316480 573216108 /nfs/dbraw/zinc/21/61/08/573216108.db2.gz VWJWAVUHGYEWHC-JGVFFNPUSA-N 0 0 184.239 1.037 10 30 ADEERN CNc1ccccc1CC#N 104721099 573216233 /nfs/dbraw/zinc/21/62/33/573216233.db2.gz KTWWFUWHNPABBJ-UHFFFAOYSA-N 0 0 146.193 1.794 10 30 ADEERN CN=C(NC#N)c1ccccc1 238313996 573216296 /nfs/dbraw/zinc/21/62/96/573216296.db2.gz WKQCCKWCRLLAFC-UHFFFAOYSA-N 0 0 159.192 1.134 10 30 ADEERN C#Cc1ccc(C=O)c(N(C)C)c1 238307922 573216303 /nfs/dbraw/zinc/21/63/03/573216303.db2.gz WMYQWHUBOQODLG-UHFFFAOYSA-N 0 0 173.215 1.546 10 30 ADEERN CCCC(=CC(C)=O)NC 104724532 573216351 /nfs/dbraw/zinc/21/63/51/573216351.db2.gz GFKVWVWOPWGGNW-VURMDHGXSA-N 0 0 141.214 1.479 10 30 ADEERN CC[C@]1(C)O[C@](C)(CC)C(=CN)C1=O 238307828 573216402 /nfs/dbraw/zinc/21/64/02/573216402.db2.gz HOCQQEQICFVAQN-SFEFJYQLSA-N 0 0 197.278 1.766 10 30 ADEERN CC[C@@H](C#N)NC(=O)N1CCCC1 85960707 573216421 /nfs/dbraw/zinc/21/64/21/573216421.db2.gz HOGUKABRMKZDKD-QMMMGPOBSA-N 0 0 181.239 1.094 10 30 ADEERN Cn1c(C#N)cnc1-c1cscn1 259377484 573216446 /nfs/dbraw/zinc/21/64/46/573216446.db2.gz OPHHOLZIFZBXSN-UHFFFAOYSA-N 0 0 190.231 1.415 10 30 ADEERN CN(C)C(=O)ONC1=NCCCCC1 238308314 573216671 /nfs/dbraw/zinc/21/66/71/573216671.db2.gz NVKWWDNGZIGIBY-UHFFFAOYSA-N 0 0 199.254 1.162 10 30 ADEERN N#C[C@H]1CCC[C@@H]1F 211598903 573216593 /nfs/dbraw/zinc/21/65/93/573216593.db2.gz IXDMPQTXSLIRLR-RITPCOANSA-N 0 0 113.135 1.648 10 30 ADEERN CC[C@H](C)C1O[C@@H](C)C(=O)C1=O 238308421 573216633 /nfs/dbraw/zinc/21/66/33/573216633.db2.gz GRCKGPPUXMJUGR-WDSKDSINSA-N 0 0 170.208 1.790 10 30 ADEERN C#C[C@H](C)Oc1cccc(C#N)c1 235545025 573216638 /nfs/dbraw/zinc/21/66/38/573216638.db2.gz ALVSKNXYWTZXRV-VIFPVBQESA-N 0 0 171.199 1.959 10 30 ADEERN C[C@@H](CC=O)C(C)(C)[N+](=O)[O-] 35854902 573217928 /nfs/dbraw/zinc/21/79/28/573217928.db2.gz OGHVEAFZDQKDNI-LURJTMIESA-N 0 0 159.185 1.267 10 30 ADEERN CC1(C)C(C(=O)C(C#N)C#N)C1(C)C 85975128 573218659 /nfs/dbraw/zinc/21/86/59/573218659.db2.gz RIIZXTPHIUCWSP-UHFFFAOYSA-N 0 0 190.246 1.901 10 30 ADEERN CNC=CC(=O)c1ccc(C)cc1 224840297 573217940 /nfs/dbraw/zinc/21/79/40/573217940.db2.gz 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/nfs/dbraw/zinc/22/10/97/573221097.db2.gz GMVVONQCMKFKGO-SNVBAGLBSA-N 0 0 194.278 1.865 10 30 ADEERN COC(OC)c1cnn(CCC#N)c1 642880655 573221105 /nfs/dbraw/zinc/22/11/05/573221105.db2.gz HLVGSIZRGIPNJY-UHFFFAOYSA-N 0 0 195.222 1.088 10 30 ADEERN Cn1c(N)cc(C(F)(F)F)c1C#N 259381841 573221203 /nfs/dbraw/zinc/22/12/03/573221203.db2.gz ICKDKLNQULZZML-UHFFFAOYSA-N 0 0 189.140 1.498 10 30 ADEERN C=C1C(=O)CC(CC)C(=O)C1=O 238309423 573221227 /nfs/dbraw/zinc/22/12/27/573221227.db2.gz QILPRYQPKMWNET-UHFFFAOYSA-N 0 0 166.176 1.307 10 30 ADEERN O=C[C@]1(O)CCc2ccccc2C1 257974620 573221233 /nfs/dbraw/zinc/22/12/33/573221233.db2.gz YZGOTQTXEXKBCG-NSHDSACASA-N 0 0 176.215 1.105 10 30 ADEERN CC[C@H](C#N)N(CC)CCC(=O)OC 50053648 573221252 /nfs/dbraw/zinc/22/12/52/573221252.db2.gz NURYZEOJWVDHOB-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN N#C[C@@H]1CCCCN1[C@@H]1CCCOC1 224844877 573221265 /nfs/dbraw/zinc/22/12/65/573221265.db2.gz YNKMCOKKQIEOTK-WDEREUQCSA-N 0 0 194.278 1.543 10 30 ADEERN CCSCCCN(C)[C@H](C)C#N 129129810 573221277 /nfs/dbraw/zinc/22/12/77/573221277.db2.gz JFSABYVZMSTFNP-SECBINFHSA-N 0 0 186.324 1.973 10 30 ADEERN C#CCCCCC(=O)N(C)OCC 308317288 573221307 /nfs/dbraw/zinc/22/13/07/573221307.db2.gz XVAJSJAIMALBEP-UHFFFAOYSA-N 0 0 183.251 1.590 10 30 ADEERN C[C@H]1CC(OC[C@H](N)C#N)C[C@H](C)C1 82834591 573221312 /nfs/dbraw/zinc/22/13/12/573221312.db2.gz FSBYBQQEDNKMNS-OPRDCNLKSA-N 0 0 196.294 1.679 10 30 ADEERN C[C@H]1C[C@@H]1CC(=O)OCCCC#N 308318848 573221329 /nfs/dbraw/zinc/22/13/29/573221329.db2.gz XGFBJQLNYYQLMN-DTWKUNHWSA-N 0 0 181.235 1.879 10 30 ADEERN CCON=C1C[C@H](OCC)[C@H]1OC 308318931 573221447 /nfs/dbraw/zinc/22/14/47/573221447.db2.gz ZBBDOWJHTKFHIA-IUCAKERBSA-N 0 0 187.239 1.203 10 30 ADEERN C[C@@H]1C[C@@H]1CC(=O)OCCCC#N 308318850 573221619 /nfs/dbraw/zinc/22/16/19/573221619.db2.gz XGFBJQLNYYQLMN-RKDXNWHRSA-N 0 0 181.235 1.879 10 30 ADEERN N#Cc1n[nH]c2cnc(C3CC3)nc12 259382045 573221639 /nfs/dbraw/zinc/22/16/39/573221639.db2.gz IHUOIODRLUJUGC-UHFFFAOYSA-N 0 0 185.190 1.102 10 30 ADEERN Cc1ccc(O[C@@H](C)C#N)c(C=O)n1 85973522 573221678 /nfs/dbraw/zinc/22/16/78/573221678.db2.gz OKEMRGAEHVCTHV-QMMMGPOBSA-N 0 0 190.202 1.493 10 30 ADEERN CCC[C@@H](CC=O)OCC 115800570 573221762 /nfs/dbraw/zinc/22/17/62/573221762.db2.gz ZCKSZOTYPPZWOT-QMMMGPOBSA-N 0 0 144.214 1.781 10 30 ADEERN C=C[C@@H](CO)NC(=O)C[C@H](C)CC 308317770 573221770 /nfs/dbraw/zinc/22/17/70/573221770.db2.gz WRBWQILJGJFIPQ-BDAKNGLRSA-N 0 0 185.267 1.086 10 30 ADEERN CC[C@H]1CCC(C=O)=C(O)C1 238309301 573221822 /nfs/dbraw/zinc/22/18/22/573221822.db2.gz QXVVDBXZGAXWHQ-JGVFFNPUSA-N 0 0 154.209 1.581 10 30 ADEERN N#CCOc1ccc(CNO)cc1 132123960 573221827 /nfs/dbraw/zinc/22/18/27/573221827.db2.gz XEBVLOYTWAPSFK-UHFFFAOYSA-N 0 0 178.191 1.068 10 30 ADEERN C[C@@H]1CC(NCC#N)C[C@@H](C)C1 82835007 573221850 /nfs/dbraw/zinc/22/18/50/573221850.db2.gz RLWLAVMKYWARJR-IUCAKERBSA-N 0 0 166.268 1.924 10 30 ADEERN CCOCC(C)=NN[C@@H](C)CC#N 308317390 573221856 /nfs/dbraw/zinc/22/18/56/573221856.db2.gz YBCMNMVJVYEING-QMMMGPOBSA-N 0 0 183.255 1.291 10 30 ADEERN C=CCNC(=O)N(OC)[C@@H](C)CC 308318119 573221862 /nfs/dbraw/zinc/22/18/62/573221862.db2.gz WXXTUIQOXFQTDL-QMMMGPOBSA-N 0 0 186.255 1.544 10 30 ADEERN C#CCCSCc1ncnn1CC 308318235 573221870 /nfs/dbraw/zinc/22/18/70/573221870.db2.gz YNZCACRLCXLOSR-UHFFFAOYSA-N 0 0 195.291 1.555 10 30 ADEERN Cc1ccc(C(=O)C(C#N)C#N)o1 85975318 573221906 /nfs/dbraw/zinc/22/19/06/573221906.db2.gz HMVLXQJJEQWCSW-UHFFFAOYSA-N 0 0 174.159 1.434 10 30 ADEERN C=CC[C@@H](C(=C)C)C(=O)NC 238309039 573221912 /nfs/dbraw/zinc/22/19/12/573221912.db2.gz SRTPVJIONDTSQN-QMMMGPOBSA-N 0 0 153.225 1.501 10 30 ADEERN C#CCCC(=O)c1ccnc(C)c1 235740061 573221919 /nfs/dbraw/zinc/22/19/19/573221919.db2.gz UQXUDTRJCVNISA-UHFFFAOYSA-N 0 0 173.215 1.986 10 30 ADEERN Cc1ccc2c(n1)c(C#N)cn2C 259384591 573221925 /nfs/dbraw/zinc/22/19/25/573221925.db2.gz PFYSQLLPCXSKEM-UHFFFAOYSA-N 0 0 171.203 1.753 10 30 ADEERN CC[C@H](O)[C@@H](C#N)C(C)C 238309668 573221928 /nfs/dbraw/zinc/22/19/28/573221928.db2.gz QNORVWONPXKQRO-YUMQZZPRSA-N 0 0 141.214 1.553 10 30 ADEERN CN1C[C@@](C)(C=O)c2ccccc21 238320448 573221966 /nfs/dbraw/zinc/22/19/66/573221966.db2.gz QHKCYPKRPRQJCF-NSHDSACASA-N 0 0 175.231 1.593 10 30 ADEERN C=CC[C@@H](CC[C@@H](C)OC)NN 129132782 573222012 /nfs/dbraw/zinc/22/20/12/573222012.db2.gz MRRDKQVNIWMSNB-BDAKNGLRSA-N 0 0 172.272 1.210 10 30 ADEERN N#Cc1cc(-c2cnco2)ns1 259381925 573222015 /nfs/dbraw/zinc/22/20/15/573222015.db2.gz IEABTWRTSZDPAF-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN C#CC(C)(C)N1CCCOC1=O 69680773 573222039 /nfs/dbraw/zinc/22/20/39/573222039.db2.gz NVVDGNJULBNACW-UHFFFAOYSA-N 0 0 167.208 1.241 10 30 ADEERN C=CCn1nnnc1SC/C=C/C 308317464 573222094 /nfs/dbraw/zinc/22/20/94/573222094.db2.gz WNEFZLYLFBJBLG-HWKANZROSA-N 0 0 196.279 1.527 10 30 ADEERN C=CC[C@H](NN)c1csc(C)n1 129129905 573222152 /nfs/dbraw/zinc/22/21/52/573222152.db2.gz LLFXCUSUNPWZBI-ZETCQYMHSA-N 0 0 183.280 1.532 10 30 ADEERN C=CCCCNC(=O)[C@@H](C#N)C(C)C 308518501 573222164 /nfs/dbraw/zinc/22/21/64/573222164.db2.gz GMVVONQCMKFKGO-JTQLQIEISA-N 0 0 194.278 1.865 10 30 ADEERN N#CCc1cccc(C2(O)CC2)c1 259384940 573222180 /nfs/dbraw/zinc/22/21/80/573222180.db2.gz KKQAXQSNRMPOMO-UHFFFAOYSA-N 0 0 173.215 1.734 10 30 ADEERN CO[C@@H](C)C(N)=NOCC[C@@H](C)F 308319155 573222196 /nfs/dbraw/zinc/22/21/96/573222196.db2.gz ZGOGXIXNZGNNRE-RQJHMYQMSA-N 0 0 192.234 1.058 10 30 ADEERN CCSCCN1CCC[C@H](C#N)C1 129133241 573222292 /nfs/dbraw/zinc/22/22/92/573222292.db2.gz GMWGEUPOCVBHHO-SNVBAGLBSA-N 0 0 198.335 1.975 10 30 ADEERN CNC1(C#N)C[C@@H](C)C[C@H](C)C1 82831047 573222340 /nfs/dbraw/zinc/22/23/40/573222340.db2.gz ZXHIFBZKRRBCIR-IUCAKERBSA-N 0 0 166.268 1.924 10 30 ADEERN C=CCCN(C)C(=O)c1cc(N)c[nH]1 308519128 573222349 /nfs/dbraw/zinc/22/23/49/573222349.db2.gz GXADJXBVGGIXKW-UHFFFAOYSA-N 0 0 193.250 1.245 10 30 ADEERN CC(C)c1nc[nH]c1[C@H](C#N)N(C)C 259384786 573222352 /nfs/dbraw/zinc/22/23/52/573222352.db2.gz IKMQJIYVHGSVPD-QMMMGPOBSA-N 0 0 192.266 1.659 10 30 ADEERN C=CC[C@@H](CCc1ccccn1)NN 129130615 573222367 /nfs/dbraw/zinc/22/23/67/573222367.db2.gz GCZGRWABBIRMKJ-NSHDSACASA-N 0 0 191.278 1.422 10 30 ADEERN N#C[C@@H]1CCCN([C@@H]2CCCOC2)C1 224844990 573224579 /nfs/dbraw/zinc/22/45/79/573224579.db2.gz PDRAXWBBGOGFLE-WDEREUQCSA-N 0 0 194.278 1.401 10 30 ADEERN CC[C@]1(CC=O)COC(C)(C)O1 238309368 573223308 /nfs/dbraw/zinc/22/33/08/573223308.db2.gz MXNUPDPZOOHYHY-VIFPVBQESA-N 0 0 172.224 1.507 10 30 ADEERN C=CCn1nnnc1SC/C=C\C 308317465 573223337 /nfs/dbraw/zinc/22/33/37/573223337.db2.gz WNEFZLYLFBJBLG-HYXAFXHYSA-N 0 0 196.279 1.527 10 30 ADEERN C=C(C[N@H+]1CCCC[C@H]1C)C(=O)[O-] 69907449 573223375 /nfs/dbraw/zinc/22/33/75/573223375.db2.gz YIIUBCKJRWILCH-SECBINFHSA-N 0 0 183.251 1.502 10 30 ADEERN C#CCCc1noc(CCSC)n1 308317385 573223433 /nfs/dbraw/zinc/22/34/33/573223433.db2.gz YBBCKBQEUVOLJV-UHFFFAOYSA-N 0 0 196.275 1.541 10 30 ADEERN CN(C)/C(=N/O)Nc1ccccc1 238320855 573223557 /nfs/dbraw/zinc/22/35/57/573223557.db2.gz VVDNJIMXMKRRDL-UHFFFAOYSA-N 0 0 179.223 1.405 10 30 ADEERN C[C@H]1C[C@](C#N)(NCCO)CC[C@H]1C 82838201 573223615 /nfs/dbraw/zinc/22/36/15/573223615.db2.gz MFGOYGKCIBXNGP-OUAUKWLOSA-N 0 0 196.294 1.287 10 30 ADEERN CNC(=NNc1ccccc1)C(C)=O 238314158 573223621 /nfs/dbraw/zinc/22/36/21/573223621.db2.gz PGVCTGTUWDFKOZ-UHFFFAOYSA-N 0 0 191.234 1.220 10 30 ADEERN N[C@H](C=O)c1ccc2c(c1)CCCC2 259381588 573223652 /nfs/dbraw/zinc/22/36/52/573223652.db2.gz NESOWHVDYVNNOC-GFCCVEGCSA-N 0 0 189.258 1.764 10 30 ADEERN C/N=C(/NC)c1cnc(C)s1 238320952 573224565 /nfs/dbraw/zinc/22/45/65/573224565.db2.gz URZZWDQWZKNDQV-UHFFFAOYSA-N 0 0 169.253 1.047 10 30 ADEERN CN1/C=C/C(=O)CCCCC1 238320548 573224383 /nfs/dbraw/zinc/22/43/83/573224383.db2.gz DYSZKLUMRBUCOV-SOFGYWHQSA-N 0 0 153.225 1.575 10 30 ADEERN C=C(CC(=O)[O-])C[C@@H]1CC[NH2+]C1 258239662 573224406 /nfs/dbraw/zinc/22/44/06/573224406.db2.gz PXTJIVXSLRBWAG-QMMMGPOBSA-N 0 0 169.224 1.017 10 30 ADEERN CCOCC(C)=NN[C@H](C)CC#N 308317389 573224414 /nfs/dbraw/zinc/22/44/14/573224414.db2.gz YBCMNMVJVYEING-MRVPVSSYSA-N 0 0 183.255 1.291 10 30 ADEERN CC[C@H](C)C=NN[C@@H]1CCCOC1 308318340 573224501 /nfs/dbraw/zinc/22/45/01/573224501.db2.gz WZRFZZIWEPMPLU-VHSXEESVSA-N 0 0 184.283 1.787 10 30 ADEERN C[C@H]1C[C@@](N)(C#N)CC[C@H]1C 82837996 573224520 /nfs/dbraw/zinc/22/45/20/573224520.db2.gz HSIVHQLUXOUPOE-HRDYMLBCSA-N 0 0 152.241 1.664 10 30 ADEERN C=C(CC(=O)[O-])C[C@H]1CC[NH2+]C1 258239661 573224559 /nfs/dbraw/zinc/22/45/59/573224559.db2.gz PXTJIVXSLRBWAG-MRVPVSSYSA-N 0 0 169.224 1.017 10 30 ADEERN C=C[C@H](OC(=O)COCC)C1CC1 308319157 573224525 /nfs/dbraw/zinc/22/45/25/573224525.db2.gz ZGRVOIFRBACCJH-VIFPVBQESA-N 0 0 184.235 1.531 10 30 ADEERN C[C@H]1[C@@H](C=O)C1(F)F 642879933 573226522 /nfs/dbraw/zinc/22/65/22/573226522.db2.gz CHYDIGUVIDMKNS-IUYQGCFVSA-N 0 0 120.098 1.087 10 30 ADEERN N#Cc1nccn1[C@H]1CCSC1 221284231 573226661 /nfs/dbraw/zinc/22/66/61/573226661.db2.gz WCCLNFQFKWBKAR-ZETCQYMHSA-N 0 0 179.248 1.433 10 30 ADEERN C=C(C[N@@H+](C)[C@H](C)CC)C(=O)[O-] 69907548 573226697 /nfs/dbraw/zinc/22/66/97/573226697.db2.gz MHCUUAPWJNCPBP-MRVPVSSYSA-N 0 0 171.240 1.358 10 30 ADEERN CC[C@@H](C#N)CNCc1ccncc1 258595917 573226253 /nfs/dbraw/zinc/22/62/53/573226253.db2.gz GZUICQDGLJZQJF-JTQLQIEISA-N 0 0 189.262 1.721 10 30 ADEERN C[C@H]1C[C@@H](C)N(C(=O)CCC=O)C1 308311528 573226263 /nfs/dbraw/zinc/22/62/63/573226263.db2.gz RSTOHXOJBLCGGH-DTWKUNHWSA-N 0 0 183.251 1.222 10 30 ADEERN CN(C)c1ncc(C#N)cc1F 238321224 573226283 /nfs/dbraw/zinc/22/62/83/573226283.db2.gz YECOYXDVKSYTIW-UHFFFAOYSA-N 0 0 165.171 1.158 10 30 ADEERN CCSc1nc(C=NO)cc(=O)[nH]1 104856258 573226543 /nfs/dbraw/zinc/22/65/43/573226543.db2.gz SJJZMXBTZSQILJ-XBXARRHUSA-N 0 0 199.235 1.102 10 30 ADEERN C=CCC[C@](C)(O)c1cncnc1 132146656 573226351 /nfs/dbraw/zinc/22/63/51/573226351.db2.gz BMNMMESWEWYQCO-JTQLQIEISA-N 0 0 178.235 1.650 10 30 ADEERN CCc1cnc(C#N)cc1C 238321995 573226355 /nfs/dbraw/zinc/22/63/55/573226355.db2.gz RRPJHCKDTWHQJL-UHFFFAOYSA-N 0 0 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112.172 1.622 10 30 ADEERN C[C@H]([C@H](O)C(C)(C)C)N(C)CC#N 259391833 573253529 /nfs/dbraw/zinc/25/35/29/573253529.db2.gz AMQDTOFYWXLGSF-BDAKNGLRSA-N 0 0 184.283 1.237 10 30 ADEERN CC[C@@H](C#N)[C@H](N)c1ccccn1 259391948 573253583 /nfs/dbraw/zinc/25/35/83/573253583.db2.gz LKOFYXHNXLGMIQ-WPRPVWTQSA-N 0 0 175.235 1.631 10 30 ADEERN Cc1nc2ccc([C@@H](N)C#N)cc2o1 259055088 573253612 /nfs/dbraw/zinc/25/36/12/573253612.db2.gz MAZRXMPSGIMMPQ-QMMMGPOBSA-N 0 0 187.202 1.660 10 30 ADEERN CCc1c[nH]cc1C#N 258611181 573254040 /nfs/dbraw/zinc/25/40/40/573254040.db2.gz PHXFLNDLQRIMLG-UHFFFAOYSA-N 0 0 120.155 1.449 10 30 ADEERN C=CCOCC(=O)O[C@H](C#N)CC 308328417 573254073 /nfs/dbraw/zinc/25/40/73/573254073.db2.gz HEVNCJRMYTWIQH-QMMMGPOBSA-N 0 0 183.207 1.034 10 30 ADEERN C=C[C@H](C)CN(C)C(=O)CCOC 308328620 573254101 /nfs/dbraw/zinc/25/41/01/573254101.db2.gz HIBHOVNWGSIGDO-VIFPVBQESA-N 0 0 185.267 1.303 10 30 ADEERN CC(C)N(CC#N)CC(F)(F)F 42765289 573254115 /nfs/dbraw/zinc/25/41/15/573254115.db2.gz 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/nfs/dbraw/zinc/25/44/45/573254445.db2.gz SMYLGQCLMHVJAF-UHFFFAOYSA-N 0 0 196.181 1.146 10 30 ADEERN C#CCCCCCC(=O)N(C)OC 308328193 573254464 /nfs/dbraw/zinc/25/44/64/573254464.db2.gz GYYYUHIHIWABTG-UHFFFAOYSA-N 0 0 183.251 1.590 10 30 ADEERN C=CC[C@@H](C)[C@H](COCC1CC1)NN 715742258 573255316 /nfs/dbraw/zinc/25/53/16/573255316.db2.gz YGMUYRVAEJRGBO-KOLCDFICSA-N 0 0 198.310 1.457 10 30 ADEERN C#C[C@H](C)N(C)C(=O)CSCCC 308327769 573254510 /nfs/dbraw/zinc/25/45/10/573254510.db2.gz GQESHWGWFFQSEV-VIFPVBQESA-N 0 0 199.319 1.610 10 30 ADEERN CCC(=O)c1ccc(C#N)cc1C=O 306599918 573254512 /nfs/dbraw/zinc/25/45/12/573254512.db2.gz SHZMXRFOONGAQK-UHFFFAOYSA-N 0 0 187.198 1.963 10 30 ADEERN C=C(CC=O)C1CCC1 258260179 573254527 /nfs/dbraw/zinc/25/45/27/573254527.db2.gz RFTMHUQZHFFSFN-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN CO[C@@H](C=O)CC(F)(F)F 258611215 573254540 /nfs/dbraw/zinc/25/45/40/573254540.db2.gz VVLAIMNXFOLUJN-SCSAIBSYSA-N 0 0 156.103 1.153 10 30 ADEERN Cn1c(C(=O)C#N)nc2ccccc21 259395536 573254542 /nfs/dbraw/zinc/25/45/42/573254542.db2.gz AUTIDGSABWWPJE-UHFFFAOYSA-N 0 0 185.186 1.280 10 30 ADEERN CC(=O)Cc1ccc(C#N)c(C=O)c1 306875474 573254712 /nfs/dbraw/zinc/25/47/12/573254712.db2.gz FVSZNLLOWXKAFE-UHFFFAOYSA-N 0 0 187.198 1.502 10 30 ADEERN C=CCNN=CCC[C@@H]1CCOC1 308328119 573254545 /nfs/dbraw/zinc/25/45/45/573254545.db2.gz IGXIHYRTNIGNCO-SNVBAGLBSA-N 0 0 182.267 1.565 10 30 ADEERN O=C[C@@H]1C[C@@H]1c1ccccc1O 258611117 573254583 /nfs/dbraw/zinc/25/45/83/573254583.db2.gz VTTRZUGZCFKOLV-CBAPKCEASA-N 0 0 162.188 1.695 10 30 ADEERN C=C(COCC)[C@H](O)[C@H]1CCCO1 387542210 573254613 /nfs/dbraw/zinc/25/46/13/573254613.db2.gz GMKLMYROBKMDQD-ZJUUUORDSA-N 0 0 186.251 1.119 10 30 ADEERN C/C=C\C(=O)[C@H](C)COC 205297636 573254636 /nfs/dbraw/zinc/25/46/36/573254636.db2.gz WDUJWJKKSGKLMJ-IQXGSHKSSA-N 0 0 142.198 1.414 10 30 ADEERN O=C(C#CN1CCCC1)C1CCCC1 259395160 573254641 /nfs/dbraw/zinc/25/46/41/573254641.db2.gz YIWAKTGCAKRBMO-UHFFFAOYSA-N 0 0 191.274 1.802 10 30 ADEERN C=CC(Cl)(Cl)[C@@H](C)O 223953101 573254672 /nfs/dbraw/zinc/25/46/72/573254672.db2.gz DUDGVNSGKJGAFQ-SCSAIBSYSA-N 0 0 155.024 1.727 10 30 ADEERN O=C[C@H]1CNc2cccc(O)c21 258251457 573254696 /nfs/dbraw/zinc/25/46/96/573254696.db2.gz XUXYQVMFUDMDSB-ZCFIWIBFSA-N 0 0 163.176 1.100 10 30 ADEERN C=CC[N@H+](CC(=O)[O-])[C@H]1CCC1(C)C 308530156 573254707 /nfs/dbraw/zinc/25/47/07/573254707.db2.gz KLBMSBITTWUPKW-VIFPVBQESA-N 0 0 197.278 1.748 10 30 ADEERN O=C[C@H]1C[C@@H]1c1ccccc1O 258611111 573254734 /nfs/dbraw/zinc/25/47/34/573254734.db2.gz VTTRZUGZCFKOLV-APPZFPTMSA-N 0 0 162.188 1.695 10 30 ADEERN C=CC[C@@H](C)[C@@H](COCC1CC1)NN 715742263 573254800 /nfs/dbraw/zinc/25/48/00/573254800.db2.gz YGMUYRVAEJRGBO-MWLCHTKSSA-N 0 0 198.310 1.457 10 30 ADEERN COC(=O)[C@H](CS)CC(C)C 258259636 573254845 /nfs/dbraw/zinc/25/48/45/573254845.db2.gz TWOHBJRMVARZTD-ZETCQYMHSA-N 0 0 176.281 1.752 10 30 ADEERN C=CCC[C@]1(C)OC=CC1=O 223957200 573255328 /nfs/dbraw/zinc/25/53/28/573255328.db2.gz BIGRWMNEENXCOI-VIFPVBQESA-N 0 0 152.193 1.824 10 30 ADEERN C=CCN(CC)c1cnc(N)cn1 132250813 573254885 /nfs/dbraw/zinc/25/48/85/573254885.db2.gz ACJFBWHWXXEXGB-UHFFFAOYSA-N 0 0 178.239 1.071 10 30 ADEERN C#C[C@H](CC)OC(=O)C1(F)CCC1 308328027 573254932 /nfs/dbraw/zinc/25/49/32/573254932.db2.gz GVXBJHAWKJBGOU-MRVPVSSYSA-N 0 0 184.210 1.834 10 30 ADEERN CCN(CC1CC1)C(=O)CCC=O 308328710 573254944 /nfs/dbraw/zinc/25/49/44/573254944.db2.gz HMLZIDKLERDLAM-UHFFFAOYSA-N 0 0 183.251 1.224 10 30 ADEERN N#CCCC1(C2CCOCC2)COC1 259395471 573254949 /nfs/dbraw/zinc/25/49/49/573254949.db2.gz XAJZXAWIPJSNKQ-UHFFFAOYSA-N 0 0 195.262 1.733 10 30 ADEERN C[C@@H]1CC=CC[C@H]1COCC=O 50160323 573254970 /nfs/dbraw/zinc/25/49/70/573254970.db2.gz JRVNAHJIWRWSKE-ZJUUUORDSA-N 0 0 168.236 1.804 10 30 ADEERN N#Cc1cc(N)ccc1NCCCF 306597104 573254975 /nfs/dbraw/zinc/25/49/75/573254975.db2.gz WBUWRXGMUISGJE-UHFFFAOYSA-N 0 0 193.225 1.912 10 30 ADEERN N#Cc1cccc(F)c1CNC1CC1 306591926 573255053 /nfs/dbraw/zinc/25/50/53/573255053.db2.gz YXVZYYKLOWQCHJ-UHFFFAOYSA-N 0 0 190.221 1.949 10 30 ADEERN O=C(c1ccc2c(c1)CCO2)[C@H]1CO1 259395199 573255067 /nfs/dbraw/zinc/25/50/67/573255067.db2.gz YJSZHXHAPLFIFO-SNVBAGLBSA-N 0 0 190.198 1.203 10 30 ADEERN CCC(=O)c1ccc(OCC=O)cc1 50160735 573255102 /nfs/dbraw/zinc/25/51/02/573255102.db2.gz KKIXEWGIOYISMC-UHFFFAOYSA-N 0 0 192.214 1.857 10 30 ADEERN CCC(CC)CN=NC[C@@H](C)CO 308328621 573255127 /nfs/dbraw/zinc/25/51/27/573255127.db2.gz HIEPNFIDMUXSFW-SECBINFHSA-N 0 0 186.299 1.626 10 30 ADEERN O=C[C@@H]1CNc2cccc(O)c21 258251454 573255345 /nfs/dbraw/zinc/25/53/45/573255345.db2.gz XUXYQVMFUDMDSB-LURJTMIESA-N 0 0 163.176 1.100 10 30 ADEERN C=CCC[C@@]1(C)OC=CC1=O 223957245 573255141 /nfs/dbraw/zinc/25/51/41/573255141.db2.gz BIGRWMNEENXCOI-SECBINFHSA-N 0 0 152.193 1.824 10 30 ADEERN Cc1cc(OC2COC2)c(C#N)cn1 306880395 573255183 /nfs/dbraw/zinc/25/51/83/573255183.db2.gz FUMKZVOOHLNMKH-UHFFFAOYSA-N 0 0 190.202 1.039 10 30 ADEERN CC[C@H](C)C[C@H](CO)CS 238318631 573255219 /nfs/dbraw/zinc/25/52/19/573255219.db2.gz SDMNUCUCZHKZNN-JGVFFNPUSA-N 0 0 162.298 1.961 10 30 ADEERN CC(C)c1nc(C#N)cc(N(C)C)n1 259394637 573255354 /nfs/dbraw/zinc/25/53/54/573255354.db2.gz RWRHBMSPNIHYFQ-UHFFFAOYSA-N 0 0 190.250 1.538 10 30 ADEERN CC(C)(C)C[C@H](O)CS 258249524 573255250 /nfs/dbraw/zinc/25/52/50/573255250.db2.gz SOXKYHPUEGDBKP-LURJTMIESA-N 0 0 148.271 1.713 10 30 ADEERN N#CCc1ccc(-c2ccon2)nc1 259391801 573255837 /nfs/dbraw/zinc/25/58/37/573255837.db2.gz AMFKSQFGZSNSBN-UHFFFAOYSA-N 0 0 185.186 1.803 10 30 ADEERN CC[C@@H](C#N)OC(=O)COC(F)F 308329009 573256208 /nfs/dbraw/zinc/25/62/08/573256208.db2.gz HQABRWBQKHFGPG-YFKPBYRVSA-N 0 0 193.149 1.071 10 30 ADEERN N#CC(=O)NC1CCCCCC1 258613488 573255827 /nfs/dbraw/zinc/25/58/27/573255827.db2.gz BLLIJQHPPOIDAY-UHFFFAOYSA-N 0 0 166.224 1.349 10 30 ADEERN C#CCN(C)C(=O)/C=C(\C)C1CC1 308328172 573255856 /nfs/dbraw/zinc/25/58/56/573255856.db2.gz GYDXMTKGMWHOBR-CMDGGOBGSA-N 0 0 177.247 1.434 10 30 ADEERN COC(=O)[C@@H](CS)CC(C)C 258259634 573255871 /nfs/dbraw/zinc/25/58/71/573255871.db2.gz TWOHBJRMVARZTD-SSDOTTSWSA-N 0 0 176.281 1.752 10 30 ADEERN CC#CCCCCOC(=O)[C@H](C)O 308328149 573255882 /nfs/dbraw/zinc/25/58/82/573255882.db2.gz IIJXBQDQZMUFIZ-VIFPVBQESA-N 0 0 184.235 1.104 10 30 ADEERN C=CC[C@H](C)[C@H](COC1CCC1)NN 715741962 573255888 /nfs/dbraw/zinc/25/58/88/573255888.db2.gz WYAHCLPOROLGHL-ONGXEEELSA-N 0 0 198.310 1.600 10 30 ADEERN CC(=O)Cc1cccc(F)c1C#N 306598656 573255911 /nfs/dbraw/zinc/25/59/11/573255911.db2.gz QFLFWUJFEPRWEX-UHFFFAOYSA-N 0 0 177.178 1.829 10 30 ADEERN CCCN(C[C@@H]1CO1)CC(F)(F)F 42763630 573255917 /nfs/dbraw/zinc/25/59/17/573255917.db2.gz UNKSHFKKSQMJBM-SSDOTTSWSA-N 0 0 197.200 1.660 10 30 ADEERN CCCC(=O)NCC1(CC#N)CC1 393578603 573256177 /nfs/dbraw/zinc/25/61/77/573256177.db2.gz ALAZMARIXCOXQK-UHFFFAOYSA-N 0 0 180.251 1.597 10 30 ADEERN C=CCOC(=O)[C@H](C)OCC1CC1 308327859 573255960 /nfs/dbraw/zinc/25/59/60/573255960.db2.gz HYVLGSBFKVTDKT-QMMMGPOBSA-N 0 0 184.235 1.531 10 30 ADEERN C=CCCCN[C@H]1C[C@@H](C)OC1=O 308328349 573255989 /nfs/dbraw/zinc/25/59/89/573255989.db2.gz IOQFQPDAZBQXPL-BDAKNGLRSA-N 0 0 183.251 1.246 10 30 ADEERN C#CCN(C)C(=O)/C=C(/C)C1CC1 308328173 573256019 /nfs/dbraw/zinc/25/60/19/573256019.db2.gz GYDXMTKGMWHOBR-HJWRWDBZSA-N 0 0 177.247 1.434 10 30 ADEERN COCCCON=Cc1ccco1 308328633 573256065 /nfs/dbraw/zinc/25/60/65/573256065.db2.gz HJEMQSCTMFMGRP-UHFFFAOYSA-N 0 0 183.207 1.667 10 30 ADEERN C=CCN(CC)c1nnc(C)n1C 308328366 573256080 /nfs/dbraw/zinc/25/60/80/573256080.db2.gz HCKVPUMTDTVEFJ-UHFFFAOYSA-N 0 0 180.255 1.136 10 30 ADEERN CCc1cc(C)c(C#N)c(N)c1C#N 238319093 573256410 /nfs/dbraw/zinc/25/64/10/573256410.db2.gz KBHIZLHHIOZNEM-UHFFFAOYSA-N 0 0 185.230 1.883 10 30 ADEERN C=CCNN=CCC[C@H]1CCOC1 308328118 573256449 /nfs/dbraw/zinc/25/64/49/573256449.db2.gz IGXIHYRTNIGNCO-JTQLQIEISA-N 0 0 182.267 1.565 10 30 ADEERN CCn1nc(C#N)c2c1CSC2 257981561 573256493 /nfs/dbraw/zinc/25/64/93/573256493.db2.gz ZTVBOCROPVIWPZ-UHFFFAOYSA-N 0 0 179.248 1.521 10 30 ADEERN Cc1conc1-c1n[nH]cc1CC#N 259393973 573256522 /nfs/dbraw/zinc/25/65/22/573256522.db2.gz ATWMVUQMAKFVSU-UHFFFAOYSA-N 0 0 188.190 1.439 10 30 ADEERN O=CCc1ccn(C2CCCC2)n1 82876573 573256527 /nfs/dbraw/zinc/25/65/27/573256527.db2.gz OLVJZVIYJIVOFF-UHFFFAOYSA-N 0 0 178.235 1.740 10 30 ADEERN Cn1c(C=O)cc2c(C#N)cccc21 257981382 573256597 /nfs/dbraw/zinc/25/65/97/573256597.db2.gz ZSJHPTARBFBEBM-UHFFFAOYSA-N 0 0 184.198 1.862 10 30 ADEERN C#CCC[C@H](O)c1ccnc(C)c1 235749417 573256636 /nfs/dbraw/zinc/25/66/36/573256636.db2.gz IZCATVFNGCPLBD-NSHDSACASA-N 0 0 175.231 1.837 10 30 ADEERN CC[C@H](C)ON=Cc1cnn(C)c1 308327992 573256693 /nfs/dbraw/zinc/25/66/93/573256693.db2.gz GUVBICQESHMRDO-QMMMGPOBSA-N 0 0 181.239 1.569 10 30 ADEERN CCC1=CC(=O)C(=O)C(C)=C1 238319048 573256722 /nfs/dbraw/zinc/25/67/22/573256722.db2.gz CTJPHQFRMSBCDE-UHFFFAOYSA-N 0 0 150.177 1.421 10 30 ADEERN N#CC1(CNc2ccccc2)COC1 258612961 573256731 /nfs/dbraw/zinc/25/67/31/573256731.db2.gz IQNSLWAQSPHPSO-UHFFFAOYSA-N 0 0 188.230 1.639 10 30 ADEERN CNC(=O)[C@@]1(C)O[C@@H]1c1ccccc1 238318967 573256739 /nfs/dbraw/zinc/25/67/39/573256739.db2.gz KJWVTAOPTBIPHE-KOLCDFICSA-N 0 0 191.230 1.263 10 30 ADEERN N#C[C@H]1CCCN[C@@H]1c1ccncc1 259397147 573256783 /nfs/dbraw/zinc/25/67/83/573256783.db2.gz AZYUBCZCLPXULI-GHMZBOCLSA-N 0 0 187.246 1.646 10 30 ADEERN CC[C@H](C)C(C#N)=C1NCCN1C 259398899 573257673 /nfs/dbraw/zinc/25/76/73/573257673.db2.gz BIGPFVLBVRCHRY-IUCAKERBSA-N 0 0 179.267 1.516 10 30 ADEERN C=CCO[C@H](C)C(=O)N(C)C1CC1 308329659 573257428 /nfs/dbraw/zinc/25/74/28/573257428.db2.gz JQKVIIJGJAIFPH-MRVPVSSYSA-N 0 0 183.251 1.198 10 30 ADEERN Cc1nc2ccc([C@H](N)C#N)cc2o1 259055085 573257450 /nfs/dbraw/zinc/25/74/50/573257450.db2.gz MAZRXMPSGIMMPQ-MRVPVSSYSA-N 0 0 187.202 1.660 10 30 ADEERN CC1CCC(C(=O)N(C)CC#N)CC1 116291952 573257491 /nfs/dbraw/zinc/25/74/91/573257491.db2.gz OJROANMSAAIXBA-UHFFFAOYSA-N 0 0 194.278 1.795 10 30 ADEERN CCN(O)C(=O)c1ccc(C#N)cc1 306874378 573257492 /nfs/dbraw/zinc/25/74/92/573257492.db2.gz ZSGCRXWAMMJNKB-UHFFFAOYSA-N 0 0 190.202 1.410 10 30 ADEERN CN1C[C@H](C=O)c2c(O)cccc21 258261339 573257529 /nfs/dbraw/zinc/25/75/29/573257529.db2.gz YJUQCBONHBWMPT-SSDOTTSWSA-N 0 0 177.203 1.125 10 30 ADEERN COC(=O)N[C@H](C)C[C@H](C)S 238319633 573257548 /nfs/dbraw/zinc/25/75/48/573257548.db2.gz IZQQALYZAULQAQ-RITPCOANSA-N 0 0 177.269 1.439 10 30 ADEERN CC(C)[C@H](C#N)C(=O)c1ccc[nH]1 259056416 573257552 /nfs/dbraw/zinc/25/75/52/573257552.db2.gz FOCYTULDQWAIEP-QMMMGPOBSA-N 0 0 176.219 1.993 10 30 ADEERN CO[C@H](C)[C@@H](C)[NH2+][C@H](C)[C@H](C)C#N 308329567 573257585 /nfs/dbraw/zinc/25/75/85/573257585.db2.gz ICFCPEOBCNDIHW-ZYUZMQFOSA-N 0 0 184.283 1.548 10 30 ADEERN Cc1cnnc(-c2occc2C#N)c1 259398883 573257592 /nfs/dbraw/zinc/25/75/92/573257592.db2.gz BHMSBJMDQIANLH-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN CNC(=O)/N=C/c1ccccc1 238319634 573257607 /nfs/dbraw/zinc/25/76/07/573257607.db2.gz 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/nfs/dbraw/zinc/25/95/11/573259511.db2.gz DTDNSLXOEHPRKA-UHFFFAOYSA-N 0 0 194.209 1.597 10 30 ADEERN C=CC[C@@H](C)[C@@H](NN)C(F)F 715745618 573259517 /nfs/dbraw/zinc/25/95/17/573259517.db2.gz BNLKSMKPJNKZAF-PHDIDXHHSA-N 0 0 164.199 1.296 10 30 ADEERN C=C[C@@H](O)CC#CC(C)(C)OC 238326919 573259611 /nfs/dbraw/zinc/25/96/11/573259611.db2.gz DYWVHAZHXWYDLJ-SECBINFHSA-N 0 0 168.236 1.352 10 30 ADEERN SC[C@@H]1Cc2ccccc2N1 258260374 573259620 /nfs/dbraw/zinc/25/96/20/573259620.db2.gz UCDGZZUGAZAIKY-QMMMGPOBSA-N 0 0 165.261 1.953 10 30 ADEERN C[C@@]1(O)CCC[C@@H]1n1ccnc1C#N 306223087 573259629 /nfs/dbraw/zinc/25/96/29/573259629.db2.gz RMWPXIPUEDACAZ-WCBMZHEXSA-N 0 0 191.234 1.231 10 30 ADEERN C=CC[C@]1(C)C(=O)CC[C@@H]1O 142309538 573259653 /nfs/dbraw/zinc/25/96/53/573259653.db2.gz DKKOSAKIPMMIFY-CBAPKCEASA-N 0 0 154.209 1.293 10 30 ADEERN N#C[C@@H]1NC[C@H]2c3ccccc3C[C@@H]12 259397235 573259655 /nfs/dbraw/zinc/25/96/55/573259655.db2.gz BANLIEOTYYPAQU-WOPDTQHZSA-N 0 0 184.242 1.438 10 30 ADEERN CC[C@H](C#N)[C@H](N)c1ccncc1 259394014 573259665 /nfs/dbraw/zinc/25/96/65/573259665.db2.gz LNNXCNCXMPGHSR-SCZZXKLOSA-N 0 0 175.235 1.631 10 30 ADEERN CC(C)(C#N)CNCc1ccc[nH]1 129209593 573259690 /nfs/dbraw/zinc/25/96/90/573259690.db2.gz BGWYLIDWTIZJSF-UHFFFAOYSA-N 0 0 177.251 1.654 10 30 ADEERN C=C[C@@H](O)[C@H]1COC(CC)(CC)O1 142324815 573259798 /nfs/dbraw/zinc/25/97/98/573259798.db2.gz GNCXCIUWGMHIHS-RKDXNWHRSA-N 0 0 186.251 1.465 10 30 ADEERN C#C[C@H](C)NC(=O)[C@@H](C)[C@@H](C)C=C 308332145 573260948 /nfs/dbraw/zinc/26/09/48/573260948.db2.gz LHQBUNHICMKWQS-GUBZILKMSA-N 0 0 179.263 1.583 10 30 ADEERN C[C@H]1C[C@H]1CNN=Cc1cc[nH]c1 308332206 573260066 /nfs/dbraw/zinc/26/00/66/573260066.db2.gz LLPPRAXKRZZLCK-WPRPVWTQSA-N 0 0 177.251 1.594 10 30 ADEERN O=CCc1ncc2cccc(Cl)n12 258261786 573260080 /nfs/dbraw/zinc/26/00/80/573260080.db2.gz MKLXJZQMWSNWML-UHFFFAOYSA-N 0 0 194.621 1.729 10 30 ADEERN N#C[C@@H](c1cc[nH]c1)c1ncccn1 259058169 573260086 /nfs/dbraw/zinc/26/00/86/573260086.db2.gz 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168.236 1.850 10 30 ADEERN N#C[C@@H]1CCCc2nc3c(n21)COC3 259398789 573260841 /nfs/dbraw/zinc/26/08/41/573260841.db2.gz BDEPDISTYODPAI-ZETCQYMHSA-N 0 0 189.218 1.314 10 30 ADEERN C/C=C1/CN(C(=O)OC)[C@H](C=O)[C@H]1C 308332646 573260885 /nfs/dbraw/zinc/26/08/85/573260885.db2.gz FZHHWVDSPMEDLP-ZFOYQSGISA-N 0 0 197.234 1.218 10 30 ADEERN COCCNN=C1CCCCCC1 308331584 573260911 /nfs/dbraw/zinc/26/09/11/573260911.db2.gz IYKBATNGQIYXFA-UHFFFAOYSA-N 0 0 184.283 1.933 10 30 ADEERN Cc1nn(C)c2ncc(C#N)c(C)c12 259398832 573260937 /nfs/dbraw/zinc/26/09/37/573260937.db2.gz BEXRKJJLQCBMEN-UHFFFAOYSA-N 0 0 186.218 1.457 10 30 ADEERN C=CCOC(=O)C=C(C)NC1CC1 308332183 573261615 /nfs/dbraw/zinc/26/16/15/573261615.db2.gz LKCMNKDTKFLKFC-BQYQJAHWSA-N 0 0 181.235 1.371 10 30 ADEERN N#Cc1cc(-c2cn3cc[nH]c3n2)no1 259398940 573261503 /nfs/dbraw/zinc/26/15/03/573261503.db2.gz GWIWSYSJNGYMKM-UHFFFAOYSA-N 0 0 199.173 1.189 10 30 ADEERN CCC(C)(C)C(=O)CN(C)CCC#N 393660228 573261510 /nfs/dbraw/zinc/26/15/10/573261510.db2.gz 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/nfs/dbraw/zinc/26/15/72/573261572.db2.gz XATWEZPKTISIRS-UHFFFAOYSA-N 0 0 140.230 1.901 10 30 ADEERN C[C@H](C#N)C[C@H](O)C(C)(C)C 142327448 573261587 /nfs/dbraw/zinc/26/15/87/573261587.db2.gz VPTIONQQDQBJKO-YUMQZZPRSA-N 0 0 155.241 1.943 10 30 ADEERN O=CCc1ncc2ccc(Cl)cn12 258264329 573261604 /nfs/dbraw/zinc/26/16/04/573261604.db2.gz MKUMVMYCRIJCHS-UHFFFAOYSA-N 0 0 194.621 1.729 10 30 ADEERN Cc1noc(C)c1[C@@H](C#N)N(C)C 259397337 573261632 /nfs/dbraw/zinc/26/16/32/573261632.db2.gz BCDCMGUBTNGYJD-MRVPVSSYSA-N 0 0 179.223 1.418 10 30 ADEERN C=CC[C@@H](C)C(=O)Cn1cc(C)cn1 715742967 573261637 /nfs/dbraw/zinc/26/16/37/573261637.db2.gz GOAYZJHOHYPWPP-SNVBAGLBSA-N 0 0 192.262 1.973 10 30 ADEERN N#Cc1nccc2nc3n(c12)CCC3 259398864 573261641 /nfs/dbraw/zinc/26/16/41/573261641.db2.gz BGFYJIFZZNUKAB-UHFFFAOYSA-N 0 0 184.202 1.249 10 30 ADEERN COc1c(C)ccc(C#N)c1O 257982852 573261676 /nfs/dbraw/zinc/26/16/76/573261676.db2.gz JXNOQYIAEWJOFR-UHFFFAOYSA-N 0 0 163.176 1.581 10 30 ADEERN 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166.220 1.558 10 30 ADEERN CC#CCCOC(=O)[C@@H]1CC1(C)C 308340883 573267555 /nfs/dbraw/zinc/26/75/55/573267555.db2.gz QXOYCVVNUJTPJS-VIFPVBQESA-N 0 0 180.247 1.989 10 30 ADEERN C#CC[C@H](CC)NC(=O)CCCOC 126010548 573267571 /nfs/dbraw/zinc/26/75/71/573267571.db2.gz KDNLKXSRFLAIQU-JTQLQIEISA-N 0 0 197.278 1.331 10 30 ADEERN CN1CC(=O)C=C2CCCC[C@H]21 238327808 573267576 /nfs/dbraw/zinc/26/75/76/573267576.db2.gz ZAHMZSYIKZYZPR-SNVBAGLBSA-N 0 0 165.236 1.370 10 30 ADEERN Cn1nc(C#N)cc1C1CCC1 259062185 573267609 /nfs/dbraw/zinc/26/76/09/573267609.db2.gz ACYVXLYRMUEMOJ-UHFFFAOYSA-N 0 0 161.208 1.559 10 30 ADEERN N#C[C@@H]1Cc2c(ccc(F)c2N)O1 259397637 573267610 /nfs/dbraw/zinc/26/76/10/573267610.db2.gz JNLZHGGBKTTXSB-YFKPBYRVSA-N 0 0 178.166 1.235 10 30 ADEERN C#CC[C@@H](CC)NC(=O)c1ccon1 126021237 573267657 /nfs/dbraw/zinc/26/76/57/573267657.db2.gz KGUPRIKLMPFVTC-MRVPVSSYSA-N 0 0 192.218 1.206 10 30 ADEERN Cc1nc(C(F)(F)F)n(O)c1C#N 259400504 573267699 /nfs/dbraw/zinc/26/76/99/573267699.db2.gz JTXQKYZYDRBYNX-UHFFFAOYSA-N 0 0 191.112 1.319 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H]1C[C@@H]1C1CC1 308341311 573267787 /nfs/dbraw/zinc/26/77/87/573267787.db2.gz RAPPNBCSGUDZIM-SFGNSQDASA-N 0 0 178.231 1.597 10 30 ADEERN CO[C@@H]1CC[C@@H]2C=CCC(=O)C=C21 238327817 573267846 /nfs/dbraw/zinc/26/78/46/573267846.db2.gz LSSSPORVKRNVPW-GZMMTYOYSA-N 0 0 178.231 1.867 10 30 ADEERN C/C=C/C=C\C[C@@H]1C[C@H](C=O)OC1=O 308335630 573267847 /nfs/dbraw/zinc/26/78/47/573267847.db2.gz OGFXPIVMRCZMPT-RPOJTNFVSA-N 0 0 194.230 1.639 10 30 ADEERN CC#CCNC(=O)/C=C\C1CCC1 308341599 573267874 /nfs/dbraw/zinc/26/78/74/573267874.db2.gz RHJCTTMALJUPAP-FPLPWBNLSA-N 0 0 177.247 1.482 10 30 ADEERN CC(C)(CC#N)N(C(N)=O)C1CC1 259400722 573267880 /nfs/dbraw/zinc/26/78/80/573267880.db2.gz BKRICEDFRZEIHB-UHFFFAOYSA-N 0 0 181.239 1.222 10 30 ADEERN COCC1=CCC2(CC2)C1=O 238327773 573267911 /nfs/dbraw/zinc/26/79/11/573267911.db2.gz OEOGZBQAQFGTNY-UHFFFAOYSA-N 0 0 152.193 1.312 10 30 ADEERN C/C=C/C(=O)[C@H](O)C(C)(C)C 105482055 573267954 /nfs/dbraw/zinc/26/79/54/573267954.db2.gz IZSKROAXYLYQKN-GJIOHYHPSA-N 0 0 156.225 1.539 10 30 ADEERN C#CC[C@@H](CC)NC(=O)CCSC 126026758 573267996 /nfs/dbraw/zinc/26/79/96/573267996.db2.gz QQMWRJOBWBLJTC-SECBINFHSA-N 0 0 199.319 1.658 10 30 ADEERN CC[C@@H](C#N)c1nnc(SC)o1 259062704 573268004 /nfs/dbraw/zinc/26/80/04/573268004.db2.gz BAWIDEPETGYRPH-YFKPBYRVSA-N 0 0 183.236 1.809 10 30 ADEERN Cc1nc(C#N)cc(-c2cc[nH]c2)n1 259400926 573268011 /nfs/dbraw/zinc/26/80/11/573268011.db2.gz SDESXOKGPKMVOJ-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN CC(C)CCOC(=O)NCC#N 258615376 573269149 /nfs/dbraw/zinc/26/91/49/573269149.db2.gz PQMJOBLBDNJADF-UHFFFAOYSA-N 0 0 170.212 1.282 10 30 ADEERN O=CC[C@@H]1COc2cccc(O)c21 258267728 573268100 /nfs/dbraw/zinc/26/81/00/573268100.db2.gz YUGPHRJNYBWOMN-SSDOTTSWSA-N 0 0 178.187 1.457 10 30 ADEERN COc1ccc([C@H](O)CS)cc1 258267365 573268129 /nfs/dbraw/zinc/26/81/29/573268129.db2.gz MQFPITHYWFAEJL-SECBINFHSA-N 0 0 184.260 1.658 10 30 ADEERN OC[C@H](S)COc1ccccc1 77992367 573268174 /nfs/dbraw/zinc/26/81/74/573268174.db2.gz JTBOBARYYGEJBI-VIFPVBQESA-N 0 0 184.260 1.356 10 30 ADEERN C#CC[C@@H](CC)NC(=O)CCCOC 126010775 573268175 /nfs/dbraw/zinc/26/81/75/573268175.db2.gz KDNLKXSRFLAIQU-SNVBAGLBSA-N 0 0 197.278 1.331 10 30 ADEERN COc1cc(C)c(O)cc1CC#N 257986430 573268286 /nfs/dbraw/zinc/26/82/86/573268286.db2.gz KCTFVLICZDIXBW-UHFFFAOYSA-N 0 0 177.203 1.775 10 30 ADEERN Cn1[nH]c(=O)c(-c2ccccc2)c1C#N 259400426 573268374 /nfs/dbraw/zinc/26/83/74/573268374.db2.gz JRFLVWGETKFSLZ-UHFFFAOYSA-N 0 0 199.213 1.664 10 30 ADEERN C#CC[C@H](CC)NC(=O)CC1CC1 126022862 573268348 /nfs/dbraw/zinc/26/83/48/573268348.db2.gz RQIPODWBLSGEFS-JTQLQIEISA-N 0 0 179.263 1.705 10 30 ADEERN N#C[C@H]1CC(=O)N2CCCCC[C@@H]12 259400648 573268357 /nfs/dbraw/zinc/26/83/57/573268357.db2.gz BJYWJGSYIWTLSO-BDAKNGLRSA-N 0 0 178.235 1.301 10 30 ADEERN COC(=O)[C@@H](C#N)[C@@H](C)C(C)C 222992370 573268612 /nfs/dbraw/zinc/26/86/12/573268612.db2.gz ZFGVNKLUHFKNSO-YUMQZZPRSA-N 0 0 169.224 1.591 10 30 ADEERN C#CCNC(=O)CSCCC(=C)C 308338878 573269166 /nfs/dbraw/zinc/26/91/66/573269166.db2.gz PTVUPYWLGNFMRH-UHFFFAOYSA-N 0 0 197.303 1.435 10 30 ADEERN O=CC[C@@H]1COc2cccc(F)c21 257985945 573268638 /nfs/dbraw/zinc/26/86/38/573268638.db2.gz HLVYQHINVPDNIV-SSDOTTSWSA-N 0 0 180.178 1.891 10 30 ADEERN Cc1ncoc1-c1cccc(C#N)n1 259400609 573268641 /nfs/dbraw/zinc/26/86/41/573268641.db2.gz BJINYWWULVBJHA-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN C/C=C/C(=O)[C@@H](O)C(C)(C)C 105482059 573268678 /nfs/dbraw/zinc/26/86/78/573268678.db2.gz IZSKROAXYLYQKN-HQZHTGGTSA-N 0 0 156.225 1.539 10 30 ADEERN Cc1cc2c(cc1[C@H](N)C#N)OCO2 259060786 573268701 /nfs/dbraw/zinc/26/87/01/573268701.db2.gz MMRXRYCGXYLSQC-MRVPVSSYSA-N 0 0 190.202 1.247 10 30 ADEERN COC(=O)Nc1cccc(C=NO)c1 308339534 573268725 /nfs/dbraw/zinc/26/87/25/573268725.db2.gz XHGVPIPFPISILD-UHFFFAOYSA-N 0 0 194.190 1.673 10 30 ADEERN N#Cc1cc2c(cc1O)COC2 257986575 573268737 /nfs/dbraw/zinc/26/87/37/573268737.db2.gz KEXVMGUZSLIOBW-UHFFFAOYSA-N 0 0 161.160 1.294 10 30 ADEERN CC[C@H](C#N)c1nnc(SC)o1 259062701 573268771 /nfs/dbraw/zinc/26/87/71/573268771.db2.gz BAWIDEPETGYRPH-RXMQYKEDSA-N 0 0 183.236 1.809 10 30 ADEERN C/C=C/C(=O)[C@H](O)C(C)C 105482049 573268801 /nfs/dbraw/zinc/26/88/01/573268801.db2.gz PISGFDGTPRVQLD-WTSVBCDHSA-N 0 0 142.198 1.149 10 30 ADEERN C=CC[C@H](C)[C@H](CC)NN 715751620 573268806 /nfs/dbraw/zinc/26/88/06/573268806.db2.gz ZNWJQBRUHNZPFR-YUMQZZPRSA-N 0 0 142.246 1.441 10 30 ADEERN Cc1ccccc1NN=C(C=O)C=O 308338388 573268853 /nfs/dbraw/zinc/26/88/53/573268853.db2.gz HVRKWBLRUPPDPD-VAWYXSNFSA-N 0 0 190.202 1.845 10 30 ADEERN C=CCN(C)C1=CC(=O)CCC1 238329607 573268862 /nfs/dbraw/zinc/26/88/62/573268862.db2.gz HUZHINHXAAMKRM-UHFFFAOYSA-N 0 0 165.236 1.741 10 30 ADEERN CCc1nc(C)c(CC#N)o1 238330028 573268896 /nfs/dbraw/zinc/26/88/96/573268896.db2.gz SPOSTLHCPQHMRL-UHFFFAOYSA-N 0 0 150.181 1.612 10 30 ADEERN CC(=O)C(C=O)=NNc1ccccc1 393578966 573268907 /nfs/dbraw/zinc/26/89/07/573268907.db2.gz DMYSACQRTCVMGV-PJSNMCHCSA-N 0 0 190.202 1.927 10 30 ADEERN CNc1cc(Cl)ncc1[C@H](N)C#N 238328811 573268975 /nfs/dbraw/zinc/26/89/75/573268975.db2.gz SQPKQTPBHDIGQE-ZCFIWIBFSA-N 0 0 196.641 1.300 10 30 ADEERN CCc1nc(C#N)c2cnccn12 238328676 573269008 /nfs/dbraw/zinc/26/90/08/573269008.db2.gz HQJIXENVKCAXQF-UHFFFAOYSA-N 0 0 172.191 1.163 10 30 ADEERN C[C@@H](O)CC#CCC(=O)OC(C)(C)C 238426015 573269125 /nfs/dbraw/zinc/26/91/25/573269125.db2.gz DOTFEZHBMSJFDZ-SECBINFHSA-N 0 0 198.262 1.493 10 30 ADEERN COC(=O)[C@@H](C#N)[C@H](C)C(C)C 222992318 573269418 /nfs/dbraw/zinc/26/94/18/573269418.db2.gz ZFGVNKLUHFKNSO-SFYZADRCSA-N 0 0 169.224 1.591 10 30 ADEERN C=C[C@H](C)OC(=O)[C@H]1CC[C@H](C)O1 308338709 573269462 /nfs/dbraw/zinc/26/94/62/573269462.db2.gz PPIMGYXTCJITET-XHNCKOQMSA-N 0 0 184.235 1.672 10 30 ADEERN C=CC[C@H](C)[C@@H](NN)c1cncn1C 715754044 573269464 /nfs/dbraw/zinc/26/94/64/573269464.db2.gz DKRNBLFRGMGHSB-WCBMZHEXSA-N 0 0 194.282 1.137 10 30 ADEERN CNc1cc(Cl)ncc1CC#N 238328622 573269517 /nfs/dbraw/zinc/26/95/17/573269517.db2.gz TWHPVJIQXJVXEQ-UHFFFAOYSA-N 0 0 181.626 1.843 10 30 ADEERN CC(C)Nc1ncc(C#N)s1 259059933 573269527 /nfs/dbraw/zinc/26/95/27/573269527.db2.gz WNHYQQCTMAWFKQ-UHFFFAOYSA-N 0 0 167.237 1.835 10 30 ADEERN N#Cc1ccnnc1N1CC=CCC1 166066669 573269534 /nfs/dbraw/zinc/26/95/34/573269534.db2.gz XBKNUPADKWDFMG-UHFFFAOYSA-N 0 0 186.218 1.115 10 30 ADEERN CNc1cc(Cl)ncc1[C@@H](N)C#N 238328761 573269536 /nfs/dbraw/zinc/26/95/36/573269536.db2.gz SQPKQTPBHDIGQE-LURJTMIESA-N 0 0 196.641 1.300 10 30 ADEERN SCc1nc(-c2cc[nH]c2)c[nH]1 259061888 573269583 /nfs/dbraw/zinc/26/95/83/573269583.db2.gz JQUUOFFOPSGGEM-UHFFFAOYSA-N 0 0 179.248 1.835 10 30 ADEERN C=C[C@H](C)OC(=O)[C@H]1CC[C@@H](C)O1 308338708 573269703 /nfs/dbraw/zinc/26/97/03/573269703.db2.gz PPIMGYXTCJITET-DJLDLDEBSA-N 0 0 184.235 1.672 10 30 ADEERN C=C(C)CC(=O)NCc1cscn1 308338643 573269717 /nfs/dbraw/zinc/26/97/17/573269717.db2.gz PKRHSNSXNYRDPO-UHFFFAOYSA-N 0 0 196.275 1.726 10 30 ADEERN N#C[C@]1(CCCCCCO)CCCN1 308532103 573269735 /nfs/dbraw/zinc/26/97/35/573269735.db2.gz LAMAAAGOKJIKBM-NSHDSACASA-N 0 0 196.294 1.575 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@](C)(CC)OC 308320339 573269819 /nfs/dbraw/zinc/26/98/19/573269819.db2.gz YBZQHZBDYPBAHA-SCZZXKLOSA-N 0 0 184.235 1.366 10 30 ADEERN C=CCCCNC(=O)c1cnoc1 308338628 573269911 /nfs/dbraw/zinc/26/99/11/573269911.db2.gz PJKMZCNCLKXONC-UHFFFAOYSA-N 0 0 180.207 1.371 10 30 ADEERN C#CC[C@H](CC)NC(=O)C(C)C 126028083 573270037 /nfs/dbraw/zinc/27/00/37/573270037.db2.gz VXTZDMHYEZXZSV-VIFPVBQESA-N 0 0 167.252 1.561 10 30 ADEERN O=CC[C@H]1COc2cccc(F)c21 257985946 573270080 /nfs/dbraw/zinc/27/00/80/573270080.db2.gz HLVYQHINVPDNIV-ZETCQYMHSA-N 0 0 180.178 1.891 10 30 ADEERN CO[C@@H]1CC[C@H]2C=CCC(=O)C=C21 238329078 573270497 /nfs/dbraw/zinc/27/04/97/573270497.db2.gz LSSSPORVKRNVPW-LDYMZIIASA-N 0 0 178.231 1.867 10 30 ADEERN CCOC/C(=N/O)c1ccccc1O 308338012 573270620 /nfs/dbraw/zinc/27/06/20/573270620.db2.gz SNHBPVJIBSQOGC-LUAWRHEFSA-N 0 0 195.218 1.607 10 30 ADEERN CC#CC[C@@H](CCCCC)NN 129330426 573270560 /nfs/dbraw/zinc/27/05/60/573270560.db2.gz RBYLTBMOQSSXFU-JTQLQIEISA-N 0 0 168.284 1.812 10 30 ADEERN C#C[C@H](O)/C(C)=C\[C@H]1C=CCC1 142420353 573270576 /nfs/dbraw/zinc/27/05/76/573270576.db2.gz YKAKWDRCPPXZBF-QGNYPYLESA-N 0 0 162.232 1.893 10 30 ADEERN C#CC[C@H](CC)NC(=O)[C@H]1C[C@@H]1C 126029628 573272809 /nfs/dbraw/zinc/27/28/09/573272809.db2.gz HBMIMWSMMJTPIK-GUBZILKMSA-N 0 0 179.263 1.561 10 30 ADEERN C[C@H](C[NH3+])c1cc(F)c([O-])c(C#N)c1 257989229 573272780 /nfs/dbraw/zinc/27/27/80/573272780.db2.gz FHLXEAGYEKHGCC-ZCFIWIBFSA-N 0 0 194.209 1.465 10 30 ADEERN CCC(=O)CN(CC)C[C@H](C)C#N 50180524 573272471 /nfs/dbraw/zinc/27/24/71/573272471.db2.gz NGCWXHHKYNNSMP-SECBINFHSA-N 0 0 182.267 1.447 10 30 ADEERN COC[C@H]1C=CC(=O)CC1 238329973 573272782 /nfs/dbraw/zinc/27/27/82/573272782.db2.gz SAHLDYYZMOODDC-ZETCQYMHSA-N 0 0 140.182 1.168 10 30 ADEERN C=CC[C@@H](C)[C@@H](CC1CC1)NN 715751168 573272496 /nfs/dbraw/zinc/27/24/96/573272496.db2.gz YCSYKKINWGOUFN-PSASIEDQSA-N 0 0 168.284 1.831 10 30 ADEERN N#CC(=O)N1CCc2ccccc2C1 258616362 573272589 /nfs/dbraw/zinc/27/25/89/573272589.db2.gz BPPIPYMZVARFDT-UHFFFAOYSA-N 0 0 186.214 1.095 10 30 ADEERN CC1C(=O)[C@@H](C)C[C@H](C#N)C1=O 105585450 573272714 /nfs/dbraw/zinc/27/27/14/573272714.db2.gz JFVPAJLCSUOTAA-CAHLUQPWSA-N 0 0 165.192 1.567 10 30 ADEERN C[C@@]1(C=O)COC2(CCCC2)O1 142456600 573272773 /nfs/dbraw/zinc/27/27/73/573272773.db2.gz LZXYQVZSOLSQII-MRVPVSSYSA-N 0 0 170.208 1.261 10 30 ADEERN COc1ccc([C@H](O)C=O)c(C)c1 116394278 573275718 /nfs/dbraw/zinc/27/57/18/573275718.db2.gz DXVLPFZJDZQUFK-SNVBAGLBSA-N 0 0 180.203 1.236 10 30 ADEERN C#C[C@@H](NN)[C@H](OC)C1CCCCC1 126041834 573275352 /nfs/dbraw/zinc/27/53/52/573275352.db2.gz QWXQPZSHGGTRQJ-GHMZBOCLSA-N 0 0 196.294 1.047 10 30 ADEERN COc1cc(C#N)nc(N)c1C(F)F 238331332 573275728 /nfs/dbraw/zinc/27/57/28/573275728.db2.gz ORRZPOUZHLGDNM-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN Cc1ccc([C@H](O)CS)o1 257987958 573275115 /nfs/dbraw/zinc/27/51/15/573275115.db2.gz CYZRWZHQJXCMMB-ZCFIWIBFSA-N 0 0 158.222 1.551 10 30 ADEERN CCCC(=O)CN(CCC#N)C(C)C 50184504 573278782 /nfs/dbraw/zinc/27/87/82/573278782.db2.gz ONVBHZIJWNONGZ-UHFFFAOYSA-N 0 0 196.294 1.980 10 30 ADEERN COCC[C@]1(C)CCC(=O)C1=O 238330976 573278785 /nfs/dbraw/zinc/27/87/85/573278785.db2.gz DSBOOYYFIPIFPV-VIFPVBQESA-N 0 0 170.208 1.444 10 30 ADEERN COc1cc(C#N)nc(C(F)F)c1 238331033 573274948 /nfs/dbraw/zinc/27/49/48/573274948.db2.gz JKZITYOMYJZPKU-UHFFFAOYSA-N 0 0 184.145 1.899 10 30 ADEERN C[C@H]1CC(=O)C2=C(C1)OC[C@@H]2C 197262732 573274950 /nfs/dbraw/zinc/27/49/50/573274950.db2.gz BENAZTRLOLUZEY-BQBZGAKWSA-N 0 0 166.220 1.906 10 30 ADEERN C=C(CC)COC(=O)C1CC(=O)C1 393579763 573275045 /nfs/dbraw/zinc/27/50/45/573275045.db2.gz FTTZJRCCWBIPEC-UHFFFAOYSA-N 0 0 182.219 1.475 10 30 ADEERN CCCc1nc2n(c1C#N)CCCN2 259064161 573275061 /nfs/dbraw/zinc/27/50/61/573275061.db2.gz DVWZGLUFCDARRX-UHFFFAOYSA-N 0 0 190.250 1.523 10 30 ADEERN C[C@H]1CCCC/C1=N\NC(N)=S 105625991 573275080 /nfs/dbraw/zinc/27/50/80/573275080.db2.gz OVLKCVUMOSOVAE-AJNUETJASA-N 0 0 185.296 1.386 10 30 ADEERN CCC(=O)CN(C)C[C@@H](C)C#N 50180347 573275089 /nfs/dbraw/zinc/27/50/89/573275089.db2.gz JFYODKYODRPVCB-QMMMGPOBSA-N 0 0 168.240 1.057 10 30 ADEERN Cc1ccnc2nc(CC#N)cn12 259605576 573275414 /nfs/dbraw/zinc/27/54/14/573275414.db2.gz GSWDCAOQRSFERS-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1cc(OCC(F)F)cc(C#N)n1 306401081 573275135 /nfs/dbraw/zinc/27/51/35/573275135.db2.gz PQQOMZFDPHPECK-UHFFFAOYSA-N 0 0 198.172 1.906 10 30 ADEERN O=C(C#CN1CCCC1)C1CCC1 259064187 573275147 /nfs/dbraw/zinc/27/51/47/573275147.db2.gz DWIYPDAYOWKSAB-UHFFFAOYSA-N 0 0 177.247 1.412 10 30 ADEERN COc1cc(C#N)cn2ccnc12 238330803 573275210 /nfs/dbraw/zinc/27/52/10/573275210.db2.gz WFFRJGKOCYHSBJ-UHFFFAOYSA-N 0 0 173.175 1.215 10 30 ADEERN C[C@H](C=O)N1Cc2ccccc2C1 105590770 573275265 /nfs/dbraw/zinc/27/52/65/573275265.db2.gz VLNOLDIEZPLZQS-SECBINFHSA-N 0 0 175.231 1.590 10 30 ADEERN C[C@@H]1CC(=O)C2=C(C1)OC[C@@H]2C 197262741 573275302 /nfs/dbraw/zinc/27/53/02/573275302.db2.gz BENAZTRLOLUZEY-RQJHMYQMSA-N 0 0 166.220 1.906 10 30 ADEERN Cc1ccc2c(c1)O[C@@H](CC=O)C2 258275786 573275319 /nfs/dbraw/zinc/27/53/19/573275319.db2.gz ZGDXYEGRYUJNKE-JTQLQIEISA-N 0 0 176.215 1.888 10 30 ADEERN Cc1ccccc1NC1(C#N)CNC1 86161320 573275584 /nfs/dbraw/zinc/27/55/84/573275584.db2.gz VGEXZJIAXFOCLX-UHFFFAOYSA-N 0 0 187.246 1.273 10 30 ADEERN C[C@@H]1CCCC/C1=N\NC(N)=S 105625988 573275575 /nfs/dbraw/zinc/27/55/75/573275575.db2.gz OVLKCVUMOSOVAE-RSCIBMLMSA-N 0 0 185.296 1.386 10 30 ADEERN C=C(C)[C@H](NC(C)C)C(=O)OCC 158892056 573275643 /nfs/dbraw/zinc/27/56/43/573275643.db2.gz WBYUZBAJIOJLID-VIFPVBQESA-N 0 0 185.267 1.492 10 30 ADEERN COc1cc(C#N)nc(C(F)F)c1N 238331168 573275710 /nfs/dbraw/zinc/27/57/10/573275710.db2.gz GYUJXXGCIJSXCN-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN CC[C@H](C)N[C@]1(C#N)CCCNC1 86161494 573275712 /nfs/dbraw/zinc/27/57/12/573275712.db2.gz WEBKMTKBMPHMOW-UWVGGRQHSA-N 0 0 181.283 1.020 10 30 ADEERN CCCN1C(=O)C[C@H](C#N)C1(C)C 259399740 573277158 /nfs/dbraw/zinc/27/71/58/573277158.db2.gz XNKJCMZCIMWJBP-MRVPVSSYSA-N 0 0 180.251 1.547 10 30 ADEERN C=C(C)[C@@H](NCCC)C(=O)OC 158893439 573277170 /nfs/dbraw/zinc/27/71/70/573277170.db2.gz FXMPLZKZLNGABN-MRVPVSSYSA-N 0 0 171.240 1.104 10 30 ADEERN C/C=C/C(=O)c1ccnn1CCOC 308537280 573277186 /nfs/dbraw/zinc/27/71/86/573277186.db2.gz LQUMXIINPYAJGY-ONEGZZNKSA-N 0 0 194.234 1.288 10 30 ADEERN C[C@H](C#N)NC[C@H]1CCC[C@H](CO)C1 308537073 573277001 /nfs/dbraw/zinc/27/70/01/573277001.db2.gz MPXLHAIFUTZBLE-VWYCJHECSA-N 0 0 196.294 1.287 10 30 ADEERN Cn1ncnc1CC(=O)C1=CCCC1 236099440 573277012 /nfs/dbraw/zinc/27/70/12/573277012.db2.gz JYKGYPNBCQBZHV-UHFFFAOYSA-N 0 0 191.234 1.037 10 30 ADEERN CCCN1C(=O)OCC[C@H]1C#N 259401572 573277028 /nfs/dbraw/zinc/27/70/28/573277028.db2.gz RNYUPMSZFWILSS-ZETCQYMHSA-N 0 0 168.196 1.131 10 30 ADEERN Cn1cnc2c(CC#N)nccc21 236097639 573277047 /nfs/dbraw/zinc/27/70/47/573277047.db2.gz KXWJJHDJJKYDBF-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN N#CC1(NC2CCCCCC2)CNC1 86161368 573277069 /nfs/dbraw/zinc/27/70/69/573277069.db2.gz FEPWEKNKUFFGRT-UHFFFAOYSA-N 0 0 193.294 1.164 10 30 ADEERN C=C(C)[C@@H](NCCC)C(=O)OCC 158893718 573277106 /nfs/dbraw/zinc/27/71/06/573277106.db2.gz KLCOPKAHRDTXFV-SECBINFHSA-N 0 0 185.267 1.494 10 30 ADEERN CNc1ccc(C#CC(C)(C)O)cc1 238330973 573277113 /nfs/dbraw/zinc/27/71/13/573277113.db2.gz YNEBNDHUAQKIAH-UHFFFAOYSA-N 0 0 189.258 1.851 10 30 ADEERN CC#CC[C@@H](CC[C@H](C)OC)NN 129394209 573278877 /nfs/dbraw/zinc/27/88/77/573278877.db2.gz GHRHKXDIFMPFQR-UWVGGRQHSA-N 0 0 184.283 1.047 10 30 ADEERN C#CC[C@@H](CC)NC(=O)CSC 126036285 573278883 /nfs/dbraw/zinc/27/88/83/573278883.db2.gz JZQSDOVAZYPHLV-MRVPVSSYSA-N 0 0 185.292 1.268 10 30 ADEERN C=CC[C@H](C)[C@H](NN)[C@@H]1CCCCO1 715754599 573278130 /nfs/dbraw/zinc/27/81/30/573278130.db2.gz GAHPRDYPBOJLIT-DCAQKATOSA-N 0 0 198.310 1.600 10 30 ADEERN Cc1ccc(NC2(C#N)CNC2)cc1 86161310 573278134 /nfs/dbraw/zinc/27/81/34/573278134.db2.gz CSWWKSKQUOFQAN-UHFFFAOYSA-N 0 0 187.246 1.273 10 30 ADEERN COc1cc(C#N)cn2cncc12 238330823 573278203 /nfs/dbraw/zinc/27/82/03/573278203.db2.gz ZJLHENWBXIGOTE-UHFFFAOYSA-N 0 0 173.175 1.215 10 30 ADEERN C[C@H]1c2ccccc2N[C@@H]1C=O 105722008 573278365 /nfs/dbraw/zinc/27/83/65/573278365.db2.gz VVNHRTKDIPBLDB-OIBJUYFYSA-N 0 0 161.204 1.783 10 30 ADEERN O=C[C@H](O)Cc1cccc(Cl)c1 116393676 573278435 /nfs/dbraw/zinc/27/84/35/573278435.db2.gz IAOSQLYKOYVKAT-SECBINFHSA-N 0 0 184.622 1.442 10 30 ADEERN C=C(C)[C@@H](NC(C)C)C(=O)OCC 158891904 573278531 /nfs/dbraw/zinc/27/85/31/573278531.db2.gz WBYUZBAJIOJLID-SECBINFHSA-N 0 0 185.267 1.492 10 30 ADEERN CCC1CCC([C@H](O)C=O)CC1 116394155 573278551 /nfs/dbraw/zinc/27/85/51/573278551.db2.gz LVXBLIGBELQQCR-UDNWOFFPSA-N 0 0 170.252 1.763 10 30 ADEERN CC[C@H](C)N[C@@]1(C#N)CCCNC1 86161496 573278556 /nfs/dbraw/zinc/27/85/56/573278556.db2.gz WEBKMTKBMPHMOW-VHSXEESVSA-N 0 0 181.283 1.020 10 30 ADEERN CNc1ccc(C#N)c(NC)n1 238331012 573278656 /nfs/dbraw/zinc/27/86/56/573278656.db2.gz ZYSLOWCNDYTRCU-UHFFFAOYSA-N 0 0 162.196 1.037 10 30 ADEERN N#C[C@@]1(NC2CCCC2)CCCNC1 86161479 573278659 /nfs/dbraw/zinc/27/86/59/573278659.db2.gz LSOVSNJJVHMWIM-NSHDSACASA-N 0 0 193.294 1.164 10 30 ADEERN C=C(C)[C@H](NCCC)C(=O)OCC 158893572 573278683 /nfs/dbraw/zinc/27/86/83/573278683.db2.gz KLCOPKAHRDTXFV-VIFPVBQESA-N 0 0 185.267 1.494 10 30 ADEERN C=CC[C@H](C)[C@H](NN)[C@H]1CCCOC1 715756440 573278700 /nfs/dbraw/zinc/27/87/00/573278700.db2.gz IVEWNFZIHAWUGI-DCAQKATOSA-N 0 0 198.310 1.457 10 30 ADEERN CC#CC[C@H](CC[C@@H](C)OC)NN 129393999 573278718 /nfs/dbraw/zinc/27/87/18/573278718.db2.gz GHRHKXDIFMPFQR-NXEZZACHSA-N 0 0 184.283 1.047 10 30 ADEERN COCc1cccnc1CC#N 238331218 573279083 /nfs/dbraw/zinc/27/90/83/573279083.db2.gz WCZVUAKIQTXYLQ-UHFFFAOYSA-N 0 0 162.192 1.294 10 30 ADEERN N#CC1(Nc2ccc(F)cc2)CNC1 86161311 573278847 /nfs/dbraw/zinc/27/88/47/573278847.db2.gz RJKRXHTVHJECMB-UHFFFAOYSA-N 0 0 191.209 1.103 10 30 ADEERN O=C[C@@H](O)Cc1cccc(Cl)c1 116393672 573278913 /nfs/dbraw/zinc/27/89/13/573278913.db2.gz IAOSQLYKOYVKAT-VIFPVBQESA-N 0 0 184.622 1.442 10 30 ADEERN Cc1ccc(F)c([C@H](O)C=O)c1 116393997 573278927 /nfs/dbraw/zinc/27/89/27/573278927.db2.gz PDGFOBFTZYCWFO-SECBINFHSA-N 0 0 168.167 1.366 10 30 ADEERN C[C@H](C#N)NC[C@@H]1CCC[C@@H](CO)C1 308537069 573278988 /nfs/dbraw/zinc/27/89/88/573278988.db2.gz MPXLHAIFUTZBLE-GMTAPVOTSA-N 0 0 196.294 1.287 10 30 ADEERN C=CCNc1nccc2c1ncn2C 236098490 573279024 /nfs/dbraw/zinc/27/90/24/573279024.db2.gz SYMAGGFKXCRWMY-UHFFFAOYSA-N 0 0 188.234 1.566 10 30 ADEERN C#CC[C@@H](CC)NC(=O)[C@H]1CCCO1 126035929 573279066 /nfs/dbraw/zinc/27/90/66/573279066.db2.gz ZWYMMKVAFAGQGV-NXEZZACHSA-N 0 0 195.262 1.084 10 30 ADEERN C=CC[N@H+](CC(=O)[O-])[C@H](C)C1CCC1 393580377 573279668 /nfs/dbraw/zinc/27/96/68/573279668.db2.gz LWKVPIQMHZZVPB-SECBINFHSA-N 0 0 197.278 1.748 10 30 ADEERN CN1Cc2cc(C#N)ccc2C1=O 260209504 573279689 /nfs/dbraw/zinc/27/96/89/573279689.db2.gz WCXDUZVSFVZXJA-UHFFFAOYSA-N 0 0 172.187 1.144 10 30 ADEERN CCCOCCOC(C)(C)C=O 387543998 573279715 /nfs/dbraw/zinc/27/97/15/573279715.db2.gz PWYOTJSCXIQFRS-UHFFFAOYSA-N 0 0 174.240 1.407 10 30 ADEERN CC#CC[C@H](C[C@H](C)CC)NN 129395071 573279793 /nfs/dbraw/zinc/27/97/93/573279793.db2.gz WRNAHFZRQGVDFS-NXEZZACHSA-N 0 0 168.284 1.668 10 30 ADEERN COCCC1=CC(=O)C(C)(C)O1 238330680 573279795 /nfs/dbraw/zinc/27/97/95/573279795.db2.gz XUDHPRLRTQFOTE-UHFFFAOYSA-N 0 0 170.208 1.285 10 30 ADEERN Cc1ccc([C@H](O)C=O)s1 116394370 573279834 /nfs/dbraw/zinc/27/98/34/573279834.db2.gz FCHVSVZWTXUWEM-ZCFIWIBFSA-N 0 0 156.206 1.289 10 30 ADEERN CC[C@@H](C)N[C@]1(C#N)CCCNC1 86161493 573279849 /nfs/dbraw/zinc/27/98/49/573279849.db2.gz WEBKMTKBMPHMOW-ZJUUUORDSA-N 0 0 181.283 1.020 10 30 ADEERN CC#CC[C@H](CC[C@H](C)OC)NN 129394432 573279905 /nfs/dbraw/zinc/27/99/05/573279905.db2.gz GHRHKXDIFMPFQR-VHSXEESVSA-N 0 0 184.283 1.047 10 30 ADEERN C=CC[C@H](C)[C@H](NN)[C@@H]1CCCOC1 715756436 573279938 /nfs/dbraw/zinc/27/99/38/573279938.db2.gz IVEWNFZIHAWUGI-AXFHLTTASA-N 0 0 198.310 1.457 10 30 ADEERN C=C(CC)CNC(=O)OCC 313489069 573279967 /nfs/dbraw/zinc/27/99/67/573279967.db2.gz QWSYGSLEJJBKOZ-UHFFFAOYSA-N 0 0 157.213 1.699 10 30 ADEERN CC(C)(C#N)N1CCCOCC1 306883507 573280008 /nfs/dbraw/zinc/28/00/08/573280008.db2.gz OZIZUYNUYNBJNL-UHFFFAOYSA-N 0 0 168.240 1.011 10 30 ADEERN CCc1cc2c(cc1C#N)OCCO2 257991291 573280063 /nfs/dbraw/zinc/28/00/63/573280063.db2.gz FMTIXGWPTDNURD-UHFFFAOYSA-N 0 0 189.214 1.892 10 30 ADEERN O=C[C@@H](O)Cc1ccc(F)cc1F 116394299 573280064 /nfs/dbraw/zinc/28/00/64/573280064.db2.gz ZXJRKPXHIHARHH-QMMMGPOBSA-N 0 0 186.157 1.067 10 30 ADEERN Cc1nc2cc([C@H](N)C=O)ccc2[nH]1 259399433 573280067 /nfs/dbraw/zinc/28/00/67/573280067.db2.gz OBMATVLQHKTNDK-MRVPVSSYSA-N 0 0 189.218 1.070 10 30 ADEERN C=CC[N@H+]1CCC[C@@H](C(=O)[O-])C1(C)C 259399966 573280081 /nfs/dbraw/zinc/28/00/81/573280081.db2.gz MFAZGZDUUCRJBE-VIFPVBQESA-N 0 0 197.278 1.748 10 30 ADEERN Cc1ccc(NC(C)(C)C#N)nn1 259399941 573280094 /nfs/dbraw/zinc/28/00/94/573280094.db2.gz VNCZDSOAJITYOC-UHFFFAOYSA-N 0 0 176.223 1.499 10 30 ADEERN Cc1cccc([C@H](O)C=O)c1 116393967 573280108 /nfs/dbraw/zinc/28/01/08/573280108.db2.gz BGOHRYBNPARUQX-SECBINFHSA-N 0 0 150.177 1.227 10 30 ADEERN CO/C=C/C#C[C@@H](O)[C@@H]1CC=CCC1 238332633 573280177 /nfs/dbraw/zinc/28/01/77/573280177.db2.gz YGEPKMPVNGPWFE-QEFZOKHDSA-N 0 0 192.258 1.867 10 30 ADEERN C#Cc1cc(C(=O)OC)ccc1NC 238331621 573280214 /nfs/dbraw/zinc/28/02/14/573280214.db2.gz PZBKODJQFWPRTL-UHFFFAOYSA-N 0 0 189.214 1.496 10 30 ADEERN COc1cc(CC#N)c(F)c(O)c1F 257990232 573280258 /nfs/dbraw/zinc/28/02/58/573280258.db2.gz BEVUZJHRJLIJCC-UHFFFAOYSA-N 0 0 199.156 1.745 10 30 ADEERN O=C[C@@H](O)c1cc(F)cc(F)c1 116394311 573280279 /nfs/dbraw/zinc/28/02/79/573280279.db2.gz ULEFMNCEPJSXIW-MRVPVSSYSA-N 0 0 172.130 1.197 10 30 ADEERN N#CC[C@@H]1CSC[C@H]1F 259604809 573280289 /nfs/dbraw/zinc/28/02/89/573280289.db2.gz FORDCTFMFRFERJ-PHDIDXHHSA-N 0 0 145.202 1.601 10 30 ADEERN CCn1cc2c(=O)[nH]cnc2c1C#N 259401890 573280292 /nfs/dbraw/zinc/28/02/92/573280292.db2.gz QSJRZCVZMNQRHK-UHFFFAOYSA-N 0 0 188.190 1.028 10 30 ADEERN COc1cc(CCC=O)cc(F)c1O 257991295 573280454 /nfs/dbraw/zinc/28/04/54/573280454.db2.gz FMXFQMFKNSKREF-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN CC(=O)C1=CSCCO1 197278833 573280525 /nfs/dbraw/zinc/28/05/25/573280525.db2.gz RFRGMAKQOREXOU-UHFFFAOYSA-N 0 0 144.195 1.180 10 30 ADEERN CCCC(=O)CN(CC)C[C@@H](C)C#N 50184498 573280568 /nfs/dbraw/zinc/28/05/68/573280568.db2.gz CBEHRTYDQCQCMG-JTQLQIEISA-N 0 0 196.294 1.837 10 30 ADEERN CC#CC[C@H](C[C@@H](C)CC)NN 129395274 573280600 /nfs/dbraw/zinc/28/06/00/573280600.db2.gz WRNAHFZRQGVDFS-VHSXEESVSA-N 0 0 168.284 1.668 10 30 ADEERN C=CC[N@H+](CC(=O)[O-])[C@@H](C)C1CCC1 393580380 573280603 /nfs/dbraw/zinc/28/06/03/573280603.db2.gz LWKVPIQMHZZVPB-VIFPVBQESA-N 0 0 197.278 1.748 10 30 ADEERN COc1ccc([C@@H](O)C=O)cc1F 116393813 573280613 /nfs/dbraw/zinc/28/06/13/573280613.db2.gz MXDMPBDGHJUNBF-QMMMGPOBSA-N 0 0 184.166 1.067 10 30 ADEERN COC(=O)[C@@H]1CCCC[C@@]1(C)C=O 238332440 573280682 /nfs/dbraw/zinc/28/06/82/573280682.db2.gz FAXDXLQFOVAXOB-WPRPVWTQSA-N 0 0 184.235 1.555 10 30 ADEERN C=CC[C@H](O)c1cn(C)cn1 236097044 573280723 /nfs/dbraw/zinc/28/07/23/573280723.db2.gz OIEZMBUSJZYUBZ-QMMMGPOBSA-N 0 0 152.197 1.030 10 30 ADEERN CC#CC[C@@H](NN)[C@H](C)CCC 129398619 573280742 /nfs/dbraw/zinc/28/07/42/573280742.db2.gz JVIAYSNIHXMCGY-NXEZZACHSA-N 0 0 168.284 1.668 10 30 ADEERN Cc1noc(C#N)c1-c1ncco1 259403032 573284152 /nfs/dbraw/zinc/28/41/52/573284152.db2.gz HFWSWGOZDZZEKV-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN O=C[C@H](O)c1cccc(Cl)c1 116393784 573281403 /nfs/dbraw/zinc/28/14/03/573281403.db2.gz UNHKXCUPZCQPBM-QMMMGPOBSA-N 0 0 170.595 1.572 10 30 ADEERN CN(C)c1cccc([C@@H]2CO2)c1 238333063 573281406 /nfs/dbraw/zinc/28/14/06/573281406.db2.gz QROYNEXFERNBHS-JTQLQIEISA-N 0 0 163.220 1.824 10 30 ADEERN C[C@@H](C#N)[C@@H](C)NCc1ccccn1 308537530 573281407 /nfs/dbraw/zinc/28/14/07/573281407.db2.gz TUUJHTTUORPPCN-VHSXEESVSA-N 0 0 189.262 1.719 10 30 ADEERN C#CC[C@H](CC)NC(=O)CC(C)C 126045261 573281468 /nfs/dbraw/zinc/28/14/68/573281468.db2.gz MBAUDIZPDABFDE-JTQLQIEISA-N 0 0 181.279 1.951 10 30 ADEERN CC#CC[C@H](CC1CCCC1)NN 129397539 573282043 /nfs/dbraw/zinc/28/20/43/573282043.db2.gz RHNGHABVGVKXIQ-LLVKDONJSA-N 0 0 180.295 1.812 10 30 ADEERN CC#CC[C@H](NN)[C@H](C)CCC 129399072 573283519 /nfs/dbraw/zinc/28/35/19/573283519.db2.gz JVIAYSNIHXMCGY-ZJUUUORDSA-N 0 0 168.284 1.668 10 30 ADEERN CC#CC[C@H](NN)[C@H](C)C(C)C 129411374 573283525 /nfs/dbraw/zinc/28/35/25/573283525.db2.gz GSIRYFPNXBZVKQ-ZJUUUORDSA-N 0 0 168.284 1.524 10 30 ADEERN C#C/C(OC)=C(\CO)c1ccccc1 238331923 573282206 /nfs/dbraw/zinc/28/22/06/573282206.db2.gz BDKKOCMTJOHBAC-QXMHVHEDSA-N 0 0 188.226 1.670 10 30 ADEERN N#CC[C@H]1CSC[C@H]1F 259604799 573282285 /nfs/dbraw/zinc/28/22/85/573282285.db2.gz 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ADEERN CC#CC[C@H](CC[C@H]1CCCO1)NN 129372725 573319281 /nfs/dbraw/zinc/31/92/81/573319281.db2.gz SXOXFEKXTOGIOX-GHMZBOCLSA-N 0 0 196.294 1.191 10 30 ADEERN c1cc(SCCC[C@@H]2CO2)ncn1 308348004 573319284 /nfs/dbraw/zinc/31/92/84/573319284.db2.gz WQHNDYIGXFEAST-MRVPVSSYSA-N 0 0 196.275 1.748 10 30 ADEERN C=C(CC)C[NH2+][C@@H](C)CCC(=O)[O-] 308347137 573319291 /nfs/dbraw/zinc/31/92/91/573319291.db2.gz VZWZZKVYEXMHLL-VIFPVBQESA-N 0 0 185.267 1.796 10 30 ADEERN C=C1C(=O)CC[C@]1(C)OCOC 238350701 573319344 /nfs/dbraw/zinc/31/93/44/573319344.db2.gz KDKLBUJLBSTKSA-VIFPVBQESA-N 0 0 170.208 1.285 10 30 ADEERN C[C@H]1C=CC[C@H]1C=O 117099932 573319347 /nfs/dbraw/zinc/31/93/47/573319347.db2.gz SHIUXYRSCSDBBW-BQBZGAKWSA-N 0 0 110.156 1.398 10 30 ADEERN C[C@H]1C=C[C@H](C=O)CC1 117101628 573319390 /nfs/dbraw/zinc/31/93/90/573319390.db2.gz KNGLQOAGSATPNK-YUMQZZPRSA-N 0 0 124.183 1.788 10 30 ADEERN C=C(CC(=O)[O-])[C@H]1CCC[N@H+]1C(C)C 258257837 573319391 /nfs/dbraw/zinc/31/93/91/573319391.db2.gz RCPHYUPNGIVSSV-SNVBAGLBSA-N 0 0 197.278 1.890 10 30 ADEERN C=C(C[C@H]1CCCC[NH2+]1)C(=O)[O-] 258257781 573319407 /nfs/dbraw/zinc/31/94/07/573319407.db2.gz RCDJCRYUYVFITQ-MRVPVSSYSA-N 0 0 169.224 1.159 10 30 ADEERN CNC(=O)ON=C1CCC[C@@]1(C)C#N 308347787 573319410 /nfs/dbraw/zinc/31/94/10/573319410.db2.gz YFNRHYNDWJXZCS-VIFPVBQESA-N 0 0 195.222 1.412 10 30 ADEERN COc1c(CCC=O)ccc(F)c1O 258003683 573319425 /nfs/dbraw/zinc/31/94/25/573319425.db2.gz GQGKPPCRVXPPPJ-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN C=CCOC(=O)[C@H]1CCCOCC1 308347939 573319440 /nfs/dbraw/zinc/31/94/40/573319440.db2.gz WMGPNQRNGAWPNX-VIFPVBQESA-N 0 0 184.235 1.532 10 30 ADEERN CC#CCCCOC(=O)[C@H]1C[C@H]1C 308347459 573319447 /nfs/dbraw/zinc/31/94/47/573319447.db2.gz WHQJLDIQQCDZMG-ZJUUUORDSA-N 0 0 180.247 1.989 10 30 ADEERN C#C[C@H](C)Oc1ccc(C=O)s1 235573331 573319486 /nfs/dbraw/zinc/31/94/86/573319486.db2.gz VJKYFLONFLRGTQ-ZETCQYMHSA-N 0 0 180.228 1.961 10 30 ADEERN COc1cscc1CC#N 238350647 573319503 /nfs/dbraw/zinc/31/95/03/573319503.db2.gz XYBSCEIRBNEKDH-UHFFFAOYSA-N 0 0 153.206 1.823 10 30 ADEERN ON=C(c1ccccc1)[C@@H]1CCOC1 308346935 573319511 /nfs/dbraw/zinc/31/95/11/573319511.db2.gz WWIFUZGUIBVEAF-SNVBAGLBSA-N 0 0 191.230 1.901 10 30 ADEERN C#CCSCCNCc1cocn1 308348006 573319521 /nfs/dbraw/zinc/31/95/21/573319521.db2.gz WQKFXWHJECRTMI-UHFFFAOYSA-N 0 0 196.275 1.131 10 30 ADEERN C#CCCCNC(=O)C(F)=C(C)C 308347134 573319532 /nfs/dbraw/zinc/31/95/32/573319532.db2.gz VZTVXLRYMWHVTK-UHFFFAOYSA-N 0 0 183.226 1.779 10 30 ADEERN C[Si](C)(C)C#C[C@@H]1O[C@@H]1CCO 222676863 573319539 /nfs/dbraw/zinc/31/95/39/573319539.db2.gz XCRYOWKEEUMZEG-BDAKNGLRSA-N 0 0 184.311 1.017 10 30 ADEERN CC(C)C(=O)[C@@H](C#N)C1CCOCC1 106872256 573319540 /nfs/dbraw/zinc/31/95/40/573319540.db2.gz OYHHYVIICBMJKL-JTQLQIEISA-N 0 0 195.262 1.778 10 30 ADEERN COc1nccc(C[C@H](C)C=O)c1F 308550770 573319588 /nfs/dbraw/zinc/31/95/88/573319588.db2.gz QADINCJBOOPQBE-ZETCQYMHSA-N 0 0 197.209 1.607 10 30 ADEERN C=C1Oc2ccc(OC)cc2[C@@H]1O 238352301 573319718 /nfs/dbraw/zinc/31/97/18/573319718.db2.gz NRDPRXNOWRQNDM-SNVBAGLBSA-N 0 0 178.187 1.635 10 30 ADEERN N#Cc1ccc2c(N)c(N)sc2c1 306606591 573319723 /nfs/dbraw/zinc/31/97/23/573319723.db2.gz HGZXSFKGFXIBQN-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN CO[C@H]1C[C@@](O)(CCC=O)C12CCC2 308347758 573319737 /nfs/dbraw/zinc/31/97/37/573319737.db2.gz YBNCEYGBPJRVTP-ONGXEEELSA-N 0 0 198.262 1.286 10 30 ADEERN C[C@@](C#N)(C[NH+]1CCCCC1)C(=O)[O-] 106873269 573319815 /nfs/dbraw/zinc/31/98/15/573319815.db2.gz AINKTEKSDSXDSD-SNVBAGLBSA-N 0 0 196.250 1.087 10 30 ADEERN CC(C)(C)C[C@H](O)CC=O 117101665 573319833 /nfs/dbraw/zinc/31/98/33/573319833.db2.gz GYHZYTYJQUXMHN-SSDOTTSWSA-N 0 0 144.214 1.373 10 30 ADEERN C=C(CC)C[C@H](O)c1cncn1C 126074873 573319940 /nfs/dbraw/zinc/31/99/40/573319940.db2.gz LTEQFRJLERFPGO-JTQLQIEISA-N 0 0 180.251 1.810 10 30 ADEERN CC#CCCCOC(=O)[C@@H]1C[C@H]1C 308347456 573320036 /nfs/dbraw/zinc/32/00/36/573320036.db2.gz WHQJLDIQQCDZMG-NXEZZACHSA-N 0 0 180.247 1.989 10 30 ADEERN C=C(CC(=O)[O-])[C@H]1CCC[N@@H+](CC)C1 258303835 573320044 /nfs/dbraw/zinc/32/00/44/573320044.db2.gz UYHQFSKYRMZYPM-JTQLQIEISA-N 0 0 197.278 1.749 10 30 ADEERN N#Cc1c(F)cc[nH]c1=S 306603955 573320056 /nfs/dbraw/zinc/32/00/56/573320056.db2.gz NEIZMNDAZMFTRE-UHFFFAOYSA-N 0 0 154.169 1.381 10 30 ADEERN CO[C@H](C)/C(C)=C/C(C)=O 117100509 573320162 /nfs/dbraw/zinc/32/01/62/573320162.db2.gz CGRKQIKOOCYPLO-HQZHTGGTSA-N 0 0 142.198 1.557 10 30 ADEERN CC#CC[C@H](CC[C@@H]1CCCO1)NN 129372240 573320185 /nfs/dbraw/zinc/32/01/85/573320185.db2.gz SXOXFEKXTOGIOX-MNOVXSKESA-N 0 0 196.294 1.191 10 30 ADEERN N#Cc1ccccc1N1OCCC1=O 258003735 573320187 /nfs/dbraw/zinc/32/01/87/573320187.db2.gz GQYKTEBJMVUDAM-UHFFFAOYSA-N 0 0 188.186 1.227 10 30 ADEERN CC(=O)C1=CC[C@H](C)C1 117105134 573320235 /nfs/dbraw/zinc/32/02/35/573320235.db2.gz MNFQHOPIPQIXSR-LURJTMIESA-N 0 0 124.183 1.932 10 30 ADEERN COCCc1nc(CC=O)cs1 258301828 573320248 /nfs/dbraw/zinc/32/02/48/573320248.db2.gz ZVLRPEAUMIRAJP-UHFFFAOYSA-N 0 0 185.248 1.073 10 30 ADEERN CNc1nc(OC)cc(C)c1C#N 238352965 573320249 /nfs/dbraw/zinc/32/02/49/573320249.db2.gz NDQZOCCPZDKNKZ-UHFFFAOYSA-N 0 0 177.207 1.312 10 30 ADEERN C=C(C)CCOC(=O)c1cn[nH]c1 308347180 573320323 /nfs/dbraw/zinc/32/03/23/573320323.db2.gz WDFGZNMJMQLDEZ-UHFFFAOYSA-N 0 0 180.207 1.533 10 30 ADEERN C#C[C@@H](O)/C=C/c1ccccc1OC 238342307 573320324 /nfs/dbraw/zinc/32/03/24/573320324.db2.gz HORPNNPHXSHWPQ-ANYFNZRUSA-N 0 0 188.226 1.703 10 30 ADEERN C[C@@H]1C=CC[C@H]1C=O 117099930 573320338 /nfs/dbraw/zinc/32/03/38/573320338.db2.gz SHIUXYRSCSDBBW-RQJHMYQMSA-N 0 0 110.156 1.398 10 30 ADEERN C=C(C)CON=Cc1ccncn1 308347487 573320339 /nfs/dbraw/zinc/32/03/39/573320339.db2.gz WJIHTOLOMQQKAG-UHFFFAOYSA-N 0 0 177.207 1.403 10 30 ADEERN COc1ccc(C#N)c2c[nH]nc12 238342265 573320408 /nfs/dbraw/zinc/32/04/08/573320408.db2.gz MSXPSQFKKDZGFY-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN C#CC[NH2+]C[C@H](CCC)CC(=O)[O-] 308347985 573320423 /nfs/dbraw/zinc/32/04/23/573320423.db2.gz WPARTBGTAULLSE-SECBINFHSA-N 0 0 183.251 1.100 10 30 ADEERN CCCCC[C@@H](O)[C@H](C)C=O 117109890 573320432 /nfs/dbraw/zinc/32/04/32/573320432.db2.gz ZEPOHLJYWIUXPK-RKDXNWHRSA-N 0 0 158.241 1.763 10 30 ADEERN C#CCCC(=O)NC[C@H](C)C1CC1 308347441 573320459 /nfs/dbraw/zinc/32/04/59/573320459.db2.gz WGUMNMMUUSTGQX-VIFPVBQESA-N 0 0 179.263 1.562 10 30 ADEERN C#Cc1cnc(Cl)cc1OC 238341581 573320478 /nfs/dbraw/zinc/32/04/78/573320478.db2.gz XZZLTDWZFNGNMC-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN COC(=O)[C@H]1C[C@H](C=O)C1(C)C 238341328 573320532 /nfs/dbraw/zinc/32/05/32/573320532.db2.gz RLWNQUXRXORXAI-RNFRBKRXSA-N 0 0 170.208 1.021 10 30 ADEERN C=C1CC[C@@H](CC(=O)OC)C1=O 238341654 573320553 /nfs/dbraw/zinc/32/05/53/573320553.db2.gz DRPABQFRMCAMMO-ZETCQYMHSA-N 0 0 168.192 1.085 10 30 ADEERN COc1ccccc1C#CC[N+](=O)[O-] 238342482 573320558 /nfs/dbraw/zinc/32/05/58/573320558.db2.gz MAAJCMFTGFYJPF-UHFFFAOYSA-N 0 0 191.186 1.323 10 30 ADEERN CC#CCCCOC(=O)[C@H]1C[C@@H]1C 308347457 573320597 /nfs/dbraw/zinc/32/05/97/573320597.db2.gz WHQJLDIQQCDZMG-UWVGGRQHSA-N 0 0 180.247 1.989 10 30 ADEERN O=CCc1cnc([C@@H]2CCCCO2)o1 258301753 573320620 /nfs/dbraw/zinc/32/06/20/573320620.db2.gz ZSUFLUSIOZZDAD-VIFPVBQESA-N 0 0 195.218 1.658 10 30 ADEERN COC(C=O)(OC)C(C)(C)C 238342427 573320627 /nfs/dbraw/zinc/32/06/27/573320627.db2.gz WRXOKLJEMOOEDK-UHFFFAOYSA-N 0 0 160.213 1.221 10 30 ADEERN C=C[C@](C)(O)c1ccc(OC)cc1O 238342162 573320643 /nfs/dbraw/zinc/32/06/43/573320643.db2.gz GZGLLANUUVIZQW-NSHDSACASA-N 0 0 194.230 1.794 10 30 ADEERN N#C[C@@H](c1ccncn1)c1ccco1 258628210 573320665 /nfs/dbraw/zinc/32/06/65/573320665.db2.gz QXXBXBVLNCNWCU-QMMMGPOBSA-N 0 0 185.186 1.725 10 30 ADEERN CCC[C@H](C)[C@@H](O)CC=O 117106922 573320727 /nfs/dbraw/zinc/32/07/27/573320727.db2.gz WXBHCWUVJIKZBA-YUMQZZPRSA-N 0 0 144.214 1.373 10 30 ADEERN CCC[C@@](C)(CC=O)OC 117101188 573320735 /nfs/dbraw/zinc/32/07/35/573320735.db2.gz KSVBQFVFHJSJIA-QMMMGPOBSA-N 0 0 144.214 1.781 10 30 ADEERN COc1ccc(C#N)c(SC)c1O 238341262 573320738 /nfs/dbraw/zinc/32/07/38/573320738.db2.gz MZMSDFRRDMNULZ-UHFFFAOYSA-N 0 0 195.243 1.994 10 30 ADEERN COC[C@@]12CCCC1=CC(=O)C2 238341512 573320764 /nfs/dbraw/zinc/32/07/64/573320764.db2.gz ZSSIQYFXDQTXJM-JTQLQIEISA-N 0 0 166.220 1.702 10 30 ADEERN C=CCOC(=O)[C@@H]1CCCOCC1 308347938 573320771 /nfs/dbraw/zinc/32/07/71/573320771.db2.gz WMGPNQRNGAWPNX-SECBINFHSA-N 0 0 184.235 1.532 10 30 ADEERN C=CC[C@@H](C)C(=O)c1ncccn1 715769969 573320776 /nfs/dbraw/zinc/32/07/76/573320776.db2.gz AWDZRVDCMZNMTR-MRVPVSSYSA-N 0 0 176.219 1.872 10 30 ADEERN c1cc(SCCC[C@H]2CO2)ncn1 308348005 573320777 /nfs/dbraw/zinc/32/07/77/573320777.db2.gz WQHNDYIGXFEAST-QMMMGPOBSA-N 0 0 196.275 1.748 10 30 ADEERN C=C[C@@H](C)CN(C)c1cccnn1 308347128 573320794 /nfs/dbraw/zinc/32/07/94/573320794.db2.gz VZOSOJZCGTXCRM-SECBINFHSA-N 0 0 177.251 1.735 10 30 ADEERN CC(C)(O)CCN1CCCC[C@H]1C#N 86236398 573320795 /nfs/dbraw/zinc/32/07/95/573320795.db2.gz OXTDQUUIWAZYFT-JTQLQIEISA-N 0 0 196.294 1.525 10 30 ADEERN CCC[C@@H](C)[C@@H](O)CC=O 117106919 573320919 /nfs/dbraw/zinc/32/09/19/573320919.db2.gz WXBHCWUVJIKZBA-SFYZADRCSA-N 0 0 144.214 1.373 10 30 ADEERN COc1ccc(C#N)c2[nH]cnc12 238342157 573320927 /nfs/dbraw/zinc/32/09/27/573320927.db2.gz LRYHZIFMDFXNFJ-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN Cc1ccc(CCC=O)c(O)c1F 258003807 573320976 /nfs/dbraw/zinc/32/09/76/573320976.db2.gz GSOOHGZHFPXOAR-UHFFFAOYSA-N 0 0 182.194 1.971 10 30 ADEERN C=C(CC)C[NH2+][C@H](C)CCC(=O)[O-] 308347136 573320987 /nfs/dbraw/zinc/32/09/87/573320987.db2.gz VZWZZKVYEXMHLL-SECBINFHSA-N 0 0 185.267 1.796 10 30 ADEERN C=CCCC(=O)c1ncc(C)cn1 132566420 573321008 /nfs/dbraw/zinc/32/10/08/573321008.db2.gz LAJYFEAHMSVQGJ-UHFFFAOYSA-N 0 0 176.219 1.934 10 30 ADEERN COC(=O)C[C@@H]1CC(=O)C=C1C 238341370 573321038 /nfs/dbraw/zinc/32/10/38/573321038.db2.gz KYDYKCVEERXBCY-ZETCQYMHSA-N 0 0 168.192 1.085 10 30 ADEERN C=CCc1ccccc(OC)c1=O 238342129 573321043 /nfs/dbraw/zinc/32/10/43/573321043.db2.gz FIZFLGAHROXHFE-UHFFFAOYSA-N 0 0 176.215 1.784 10 30 ADEERN CC(=O)C1=C[C@@H](C)CC1 117098725 573321098 /nfs/dbraw/zinc/32/10/98/573321098.db2.gz LCYKTOCDOIPPOD-LURJTMIESA-N 0 0 124.183 1.932 10 30 ADEERN C=CC[C@H](C)C(=O)c1ncccn1 715769971 573321122 /nfs/dbraw/zinc/32/11/22/573321122.db2.gz AWDZRVDCMZNMTR-QMMMGPOBSA-N 0 0 176.219 1.872 10 30 ADEERN C[C@H]1C=CC[C@@H]1C=O 117099927 573321123 /nfs/dbraw/zinc/32/11/23/573321123.db2.gz SHIUXYRSCSDBBW-NKWVEPMBSA-N 0 0 110.156 1.398 10 30 ADEERN CO[C@H]1CC=C(C)C(=O)C1 238342371 573321152 /nfs/dbraw/zinc/32/11/52/573321152.db2.gz AYDOHHKTGGMBJT-ZETCQYMHSA-N 0 0 140.182 1.311 10 30 ADEERN COc1ccc(C#N)c2[nH]c(N)nc12 238342402 573321183 /nfs/dbraw/zinc/32/11/83/573321183.db2.gz QNDXSVGUWNQNGN-UHFFFAOYSA-N 0 0 188.190 1.025 10 30 ADEERN CN1CCc2cc(CC=O)ccc21 82954695 573321188 /nfs/dbraw/zinc/32/11/88/573321188.db2.gz ZEWCLQXEEMTNKF-UHFFFAOYSA-N 0 0 175.231 1.420 10 30 ADEERN c1nc(C2CC2)nn1CCC[C@H]1CO1 308553229 573321230 /nfs/dbraw/zinc/32/12/30/573321230.db2.gz YKMVMPLBTRDUEA-VIFPVBQESA-N 0 0 193.250 1.335 10 30 ADEERN Cc1ccc(NO)c(C#N)c1 306252201 573321280 /nfs/dbraw/zinc/32/12/80/573321280.db2.gz JGLWHCUEPPJSCW-UHFFFAOYSA-N 0 0 148.165 1.668 10 30 ADEERN Cc1oc(C#N)c2nc[nH]c(=O)c12 259417056 573321316 /nfs/dbraw/zinc/32/13/16/573321316.db2.gz SDHXSJHBLKYJSJ-UHFFFAOYSA-N 0 0 175.147 1.109 10 30 ADEERN N#C[C@@]1(COCC2CC2)CCCCN1 308553845 573321433 /nfs/dbraw/zinc/32/14/33/573321433.db2.gz UEQPTFMMPZTHOW-LLVKDONJSA-N 0 0 194.278 1.449 10 30 ADEERN C#C[C@H](O)/C=C/c1ccccc1OC 238342263 573321477 /nfs/dbraw/zinc/32/14/77/573321477.db2.gz HORPNNPHXSHWPQ-FBOQAHMBSA-N 0 0 188.226 1.703 10 30 ADEERN COc1ccc(C#N)c2c1OCO2 238341943 573321481 /nfs/dbraw/zinc/32/14/81/573321481.db2.gz NOBYCOARJKDKOR-UHFFFAOYSA-N 0 0 177.159 1.296 10 30 ADEERN CCCC[C@@H](O)[C@@H](C)C=O 117100785 573321513 /nfs/dbraw/zinc/32/15/13/573321513.db2.gz SOQZSOCQSFCTBA-JGVFFNPUSA-N 0 0 144.214 1.373 10 30 ADEERN 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/nfs/dbraw/zinc/33/60/98/573336098.db2.gz NAMQLTFWIDFPRI-IVZWLZJFSA-N 0 0 195.262 1.776 10 30 ADEERN COc1ccc(/C=N/C(N)=O)cc1 238355567 573336114 /nfs/dbraw/zinc/33/61/14/573336114.db2.gz MPARIQCXZKEMFG-IZZDOVSWSA-N 0 0 178.191 1.193 10 30 ADEERN C=C(CO)C[C@@](C)(O)c1ccccc1 238463950 573336121 /nfs/dbraw/zinc/33/61/21/573336121.db2.gz RKEAUXZXFQKKJD-GFCCVEGCSA-N 0 0 192.258 1.833 10 30 ADEERN C=CCCCOC(=O)c1csnn1 308349975 573336213 /nfs/dbraw/zinc/33/62/13/573336213.db2.gz XWIYDELEBFOTPN-UHFFFAOYSA-N 0 0 198.247 1.661 10 30 ADEERN COc1ccc2c(c1)[C@@](C)(C=O)CO2 238354590 573336249 /nfs/dbraw/zinc/33/62/49/573336249.db2.gz ZBXRECOIPJBTPQ-NSHDSACASA-N 0 0 192.214 1.544 10 30 ADEERN COc1nc(C#N)c(N)cc1C(F)F 238354921 573336386 /nfs/dbraw/zinc/33/63/86/573336386.db2.gz UOVWRYRXQDRAPT-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN COc1nc(C#N)cc(C(F)F)c1N 238355277 573336391 /nfs/dbraw/zinc/33/63/91/573336391.db2.gz IWBYLSYOGWHFTJ-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN COC(=O)C[C@H](C)[C@H](C)CC=O 238355155 573336498 /nfs/dbraw/zinc/33/64/98/573336498.db2.gz MMAAKKWENFNACW-SFYZADRCSA-N 0 0 172.224 1.411 10 30 ADEERN C=C(C)COC(=O)c1nonc1C 308346282 573336531 /nfs/dbraw/zinc/33/65/31/573336531.db2.gz VRTSFONNOBMWOG-UHFFFAOYSA-N 0 0 182.179 1.111 10 30 ADEERN N#C[C@@H]1CCC[C@@H](c2cnco2)N1 259608799 573337271 /nfs/dbraw/zinc/33/72/71/573337271.db2.gz HAIYNWBGVTZZDI-YUMQZZPRSA-N 0 0 177.207 1.381 10 30 ADEERN CC(C)N(CC#N)C[C@H](O)C(C)(C)C 393662444 573338440 /nfs/dbraw/zinc/33/84/40/573338440.db2.gz YDULRLPXPGXQFS-JTQLQIEISA-N 0 0 198.310 1.627 10 30 ADEERN CC[C@](C)(C#N)CCN1CCOCC1 308554102 573338482 /nfs/dbraw/zinc/33/84/82/573338482.db2.gz RHSGAAMAPHOOIX-NSHDSACASA-N 0 0 196.294 1.649 10 30 ADEERN COC(=O)c1cc(CC#N)ccc1O 238354830 573338586 /nfs/dbraw/zinc/33/85/86/573338586.db2.gz LOSRYETXJHKLAA-UHFFFAOYSA-N 0 0 191.186 1.245 10 30 ADEERN C=CCCN(C)c1ncccc1C=O 308555153 573338511 /nfs/dbraw/zinc/33/85/11/573338511.db2.gz RUPBPFZTKWJEQX-UHFFFAOYSA-N 0 0 190.246 1.906 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCC[C@H]1CCC(=O)[O-] 308554959 573338591 /nfs/dbraw/zinc/33/85/91/573338591.db2.gz YWCZQORVCTUFEZ-UWVGGRQHSA-N 0 0 197.278 1.890 10 30 ADEERN CCC(=O)c1c(C#N)cccc1CO 306619550 573339261 /nfs/dbraw/zinc/33/92/61/573339261.db2.gz VFOGYHFIUBOAMW-UHFFFAOYSA-N 0 0 189.214 1.643 10 30 ADEERN C=C[C@@H](O)CCC(=C)C 143663987 573339304 /nfs/dbraw/zinc/33/93/04/573339304.db2.gz INSRWNOFDDRAKZ-MRVPVSSYSA-N 0 0 126.199 1.890 10 30 ADEERN COc1nc(C#N)c(C(F)F)cc1N 238354640 573339355 /nfs/dbraw/zinc/33/93/55/573339355.db2.gz YQUJMPTYFUBDMS-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN CCOC(=O)c1cnc(C#N)cc1F 306612850 573339360 /nfs/dbraw/zinc/33/93/60/573339360.db2.gz JMVUZFDGKQYZDQ-UHFFFAOYSA-N 0 0 194.165 1.269 10 30 ADEERN C#Cc1ccc(Cl)c(OC)n1 238354291 573339361 /nfs/dbraw/zinc/33/93/61/573339361.db2.gz UVBMEVRWELPMSV-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN C#C[C@H](NCCC)c1ncc(C)cn1 132721161 573339394 /nfs/dbraw/zinc/33/93/94/573339394.db2.gz MOLVXDFDTGWNSZ-JTQLQIEISA-N 0 0 189.262 1.459 10 30 ADEERN N#CCOc1ccc2ncoc2c1 259423323 573339400 /nfs/dbraw/zinc/33/94/00/573339400.db2.gz JTDQCDBGXRIFBK-UHFFFAOYSA-N 0 0 174.159 1.730 10 30 ADEERN C=C[C@@](C)(O)c1ccc(OC)cc1O 238354409 573339447 /nfs/dbraw/zinc/33/94/47/573339447.db2.gz GZGLLANUUVIZQW-LLVKDONJSA-N 0 0 194.230 1.794 10 30 ADEERN O=C[C@H](F)C[C@H]1CCCOC1 258633235 573339602 /nfs/dbraw/zinc/33/96/02/573339602.db2.gz XYFBSRRVJYIYJD-HTQZYQBOSA-N 0 0 160.188 1.340 10 30 ADEERN C=C[C@@](C)(F)CCO 223035015 573339637 /nfs/dbraw/zinc/33/96/37/573339637.db2.gz FAGGSQRVIFDFJL-ZCFIWIBFSA-N 0 0 118.151 1.283 10 30 ADEERN CC(C)[C@@H](NCC#N)c1ccccn1 308555559 573339710 /nfs/dbraw/zinc/33/97/10/573339710.db2.gz ZEEIUUKSOGTTAM-LLVKDONJSA-N 0 0 189.262 1.892 10 30 ADEERN CC(C)Cc1nsc(C#N)n1 259608912 573339725 /nfs/dbraw/zinc/33/97/25/573339725.db2.gz HBIAQCHLVXPTTE-UHFFFAOYSA-N 0 0 167.237 1.608 10 30 ADEERN CC(=O)c1ccn(C[C@@H](C)CC=O)c1 308555854 573339827 /nfs/dbraw/zinc/33/98/27/573339827.db2.gz ZTUSYUQNRNNUBM-VIFPVBQESA-N 0 0 193.246 1.916 10 30 ADEERN CNC(=O)ONC1=NCCCCCC1 238354905 573339856 /nfs/dbraw/zinc/33/98/56/573339856.db2.gz MTJZGOIMNCMQCT-UHFFFAOYSA-N 0 0 199.254 1.210 10 30 ADEERN C=C(C)[C@@H]1CC[C@H](C)[C@@H](O)[C@@H]1CCO 143666499 573339876 /nfs/dbraw/zinc/33/98/76/573339876.db2.gz XOWRQNXQIVUNCW-NNYUYHANSA-N 0 0 198.306 1.968 10 30 ADEERN C=CCOCCNc1ccnc(F)c1 308555749 573339884 /nfs/dbraw/zinc/33/98/84/573339884.db2.gz SDIHNUNOVKUAIS-UHFFFAOYSA-N 0 0 196.225 1.835 10 30 ADEERN C#C[C@H](C)Oc1ccc(C#N)cn1 235565782 573339904 /nfs/dbraw/zinc/33/99/04/573339904.db2.gz HYDBIUQIQCUFPS-QMMMGPOBSA-N 0 0 172.187 1.354 10 30 ADEERN N#CCc1cc2c(cc1F)OCCO2 214709365 573340837 /nfs/dbraw/zinc/34/08/37/573340837.db2.gz VPCXCQTXVIPGKA-UHFFFAOYSA-N 0 0 193.177 1.663 10 30 ADEERN COc1cccc2c1[C@@H](C=O)CC2 238362619 573341398 /nfs/dbraw/zinc/34/13/98/573341398.db2.gz ILWVRSNRWAYXMB-SECBINFHSA-N 0 0 176.215 1.924 10 30 ADEERN C=C(C)CCOC(=O)c1csnn1 308352027 573340030 /nfs/dbraw/zinc/34/00/30/573340030.db2.gz YUQRFSQDMVCQKC-UHFFFAOYSA-N 0 0 198.247 1.661 10 30 ADEERN CCOC(=O)c1cc(C#N)c(C)cn1 306613251 573340105 /nfs/dbraw/zinc/34/01/05/573340105.db2.gz KLFSYMVLOZNYJS-UHFFFAOYSA-N 0 0 190.202 1.438 10 30 ADEERN C=CCCCNc1n[nH]cc1C#N 308350515 573340126 /nfs/dbraw/zinc/34/01/26/573340126.db2.gz XXZDFNXTXUVQLY-UHFFFAOYSA-N 0 0 176.223 1.659 10 30 ADEERN C#CC1(OC(=O)NC)CCCC1 238355771 573340141 /nfs/dbraw/zinc/34/01/41/573340141.db2.gz DPMDGMVGNRIGFX-UHFFFAOYSA-N 0 0 167.208 1.288 10 30 ADEERN C=CC[C@@](C)(NC(C)=O)C(=O)OCC 38951074 573340189 /nfs/dbraw/zinc/34/01/89/573340189.db2.gz GYIFRUIVEOHHJO-SNVBAGLBSA-N 0 0 199.250 1.020 10 30 ADEERN C#CCOc1cccc(F)c1C=O 236172496 573340201 /nfs/dbraw/zinc/34/02/01/573340201.db2.gz JTMRLNLCLLDHEG-UHFFFAOYSA-N 0 0 178.162 1.650 10 30 ADEERN C=CCOCc1nc(CC=C)no1 308352671 573340208 /nfs/dbraw/zinc/34/02/08/573340208.db2.gz ZHDYNOLZDDSKQJ-UHFFFAOYSA-N 0 0 180.207 1.501 10 30 ADEERN C=C[C@](C)(F)CCO 223034952 573340312 /nfs/dbraw/zinc/34/03/12/573340312.db2.gz FAGGSQRVIFDFJL-LURJTMIESA-N 0 0 118.151 1.283 10 30 ADEERN C#CCCC(=O)N[C@@H]1CC[C@H](C)C1 235565397 573340397 /nfs/dbraw/zinc/34/03/97/573340397.db2.gz DJIVFEIKJBVZPT-VHSXEESVSA-N 0 0 179.263 1.705 10 30 ADEERN CC(C)CS[C@@]1(C#N)C[C@@H]1CO 132794882 573340412 /nfs/dbraw/zinc/34/04/12/573340412.db2.gz VUJFURKCWNEHTI-RKDXNWHRSA-N 0 0 185.292 1.650 10 30 ADEERN CC(C)CS[C@]1(C#N)C[C@@H]1CO 132794686 573340419 /nfs/dbraw/zinc/34/04/19/573340419.db2.gz VUJFURKCWNEHTI-BDAKNGLRSA-N 0 0 185.292 1.650 10 30 ADEERN C=CC[NH2+]C[C@H](CC(=O)[O-])C(C)C 308352944 573340478 /nfs/dbraw/zinc/34/04/78/573340478.db2.gz ZLOUWZAEARSRSI-VIFPVBQESA-N 0 0 185.267 1.509 10 30 ADEERN Cc1cc(C#N)c(C)n1C[C@H](C)O 306620033 573340570 /nfs/dbraw/zinc/34/05/70/573340570.db2.gz WFZOYFLWZARKSC-QMMMGPOBSA-N 0 0 178.235 1.357 10 30 ADEERN CC(=O)c1ccn(C[C@H](C)CC=O)c1 308555852 573340581 /nfs/dbraw/zinc/34/05/81/573340581.db2.gz ZTUSYUQNRNNUBM-SECBINFHSA-N 0 0 193.246 1.916 10 30 ADEERN C#CC[C@H]([NH3+])C(=O)CC1(C)CCC1 308338910 573340611 /nfs/dbraw/zinc/34/06/11/573340611.db2.gz PTZUGSPFFRYJNK-VIFPVBQESA-N 0 0 179.263 1.486 10 30 ADEERN COc1c(C)cc(C)c(C#N)c1O 258005350 573340670 /nfs/dbraw/zinc/34/06/70/573340670.db2.gz MHROPIMNIRTRAJ-UHFFFAOYSA-N 0 0 177.203 1.889 10 30 ADEERN CC(C)[C@H](NCC#N)c1ccccn1 308555561 573340700 /nfs/dbraw/zinc/34/07/00/573340700.db2.gz ZEEIUUKSOGTTAM-NSHDSACASA-N 0 0 189.262 1.892 10 30 ADEERN S=C(NN=CC1CC1)NC1CCC1 308356409 573340718 /nfs/dbraw/zinc/34/07/18/573340718.db2.gz BIMKJVWFVSSSGW-UHFFFAOYSA-N 0 0 197.307 1.399 10 30 ADEERN CC(C)[C@@H](C#N)CNCc1ccc[nH]1 259091043 573340816 /nfs/dbraw/zinc/34/08/16/573340816.db2.gz WDDJELMCHDIQEJ-JTQLQIEISA-N 0 0 191.278 1.900 10 30 ADEERN Cc1ccc2c(c1C#N)OCCO2 258005567 573340843 /nfs/dbraw/zinc/34/08/43/573340843.db2.gz MIOYGJMRICALGC-UHFFFAOYSA-N 0 0 175.187 1.638 10 30 ADEERN C[C@@H](NC(=O)CCC=O)C(C)(C)C 308351608 573340901 /nfs/dbraw/zinc/34/09/01/573340901.db2.gz YRHMPAFWMBFJQM-MRVPVSSYSA-N 0 0 185.267 1.516 10 30 ADEERN Cc1ccc2c(c1)oc(=O)n2CC#N 74402294 573340913 /nfs/dbraw/zinc/34/09/13/573340913.db2.gz BVWXPONIDJRBEF-UHFFFAOYSA-N 0 0 188.186 1.427 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCC[C@H]1CCC(=O)[O-] 308554962 573340939 /nfs/dbraw/zinc/34/09/39/573340939.db2.gz YWCZQORVCTUFEZ-ZJUUUORDSA-N 0 0 197.278 1.890 10 30 ADEERN C[C@H](O)[C@H](C)OC(C)(C)C#N 235563125 573340983 /nfs/dbraw/zinc/34/09/83/573340983.db2.gz UOLLIRDDAJIBGL-BQBZGAKWSA-N 0 0 157.213 1.074 10 30 ADEERN Cc1cccn(CCC[C@H]2CO2)c1=O 308555310 573341102 /nfs/dbraw/zinc/34/11/02/573341102.db2.gz ZIFHHSGVYIPIHC-JTQLQIEISA-N 0 0 193.246 1.336 10 30 ADEERN COC/C=C/C#C/C(C)=C/CO 238357690 573341215 /nfs/dbraw/zinc/34/12/15/573341215.db2.gz KPNVWTOZPRXZOC-RVAGFXNCSA-N 0 0 166.220 1.131 10 30 ADEERN C#CCC[C@H](O)[C@@H](CCC)OCC 132743692 573341234 /nfs/dbraw/zinc/34/12/34/573341234.db2.gz MBWWVRLZTINMJX-WDEREUQCSA-N 0 0 184.279 1.966 10 30 ADEERN C=CCCCOC(=O)c1ccon1 308352909 573341281 /nfs/dbraw/zinc/34/12/81/573341281.db2.gz ZIYYRSOEDKLSKU-UHFFFAOYSA-N 0 0 181.191 1.798 10 30 ADEERN O=C/C=N/c1ccccc1/N=C/C=O 308350290 573341335 /nfs/dbraw/zinc/34/13/35/573341335.db2.gz JWOXYQCTUOXXFD-YDWXAUTNSA-N 0 0 188.186 1.489 10 30 ADEERN C=C(C)CC(=O)NC[C@@H]1CCOC1 308352070 573341361 /nfs/dbraw/zinc/34/13/61/573341361.db2.gz YWBLPIPHUPRVLT-VIFPVBQESA-N 0 0 183.251 1.105 10 30 ADEERN Cc1c[nH]c(=O)n1-c1ccccc1C#N 258005757 573341449 /nfs/dbraw/zinc/34/14/49/573341449.db2.gz CGUKFKJKEXMUOR-UHFFFAOYSA-N 0 0 199.213 1.758 10 30 ADEERN COc1cccc2c1[C@@H](C=O)CN2 258288542 573343189 /nfs/dbraw/zinc/34/31/89/573343189.db2.gz ZZNRQYDCQOYTOL-SSDOTTSWSA-N 0 0 177.203 1.403 10 30 ADEERN COC(=O)[C@H]1[C@H](C=O)C12CCCCC2 238357259 573343214 /nfs/dbraw/zinc/34/32/14/573343214.db2.gz GVOSWUFPVKACLG-DTWKUNHWSA-N 0 0 196.246 1.555 10 30 ADEERN C=C(C[C@H]1CCCOC1)C(=O)OC 258306148 573342781 /nfs/dbraw/zinc/34/27/81/573342781.db2.gz VCTLHEQHDSMROT-SECBINFHSA-N 0 0 184.235 1.532 10 30 ADEERN C=CCOCc1nnc(C2CC2)o1 308351455 573342816 /nfs/dbraw/zinc/34/28/16/573342816.db2.gz YMYJSYKUJAKRHH-UHFFFAOYSA-N 0 0 180.207 1.650 10 30 ADEERN CCC(=O)c1cccc(C#N)c1CO 306616828 573343238 /nfs/dbraw/zinc/34/32/38/573343238.db2.gz PRBQXJRMWDACNO-UHFFFAOYSA-N 0 0 189.214 1.643 10 30 ADEERN C=C(CC(=O)[O-])C[C@H]1CCCC[NH2+]1 258292133 573342968 /nfs/dbraw/zinc/34/29/68/573342968.db2.gz TZYYVDUSUYOSLB-SECBINFHSA-N 0 0 183.251 1.550 10 30 ADEERN COc1nc(C(C)=O)ccc1C#N 238356027 573343002 /nfs/dbraw/zinc/34/30/02/573343002.db2.gz DAIKCVRABFTVJQ-UHFFFAOYSA-N 0 0 176.175 1.164 10 30 ADEERN C=CC[C@@H](C)NC(=O)[C@H](C)S 235561121 573343006 /nfs/dbraw/zinc/34/30/06/573343006.db2.gz HRXSQHVCAXIJFT-RQJHMYQMSA-N 0 0 173.281 1.386 10 30 ADEERN N#CC(=O)Nc1ccc(F)cc1F 258632457 573343050 /nfs/dbraw/zinc/34/30/50/573343050.db2.gz DUJQCCSKZIKAAX-UHFFFAOYSA-N 0 0 182.129 1.427 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCC[C@@H]1CCC(=O)[O-] 308554961 573343087 /nfs/dbraw/zinc/34/30/87/573343087.db2.gz YWCZQORVCTUFEZ-VHSXEESVSA-N 0 0 197.278 1.890 10 30 ADEERN N#CCc1c(F)ccc2c1COCO2 214709222 573343879 /nfs/dbraw/zinc/34/38/79/573343879.db2.gz XTUYLKINALSKST-UHFFFAOYSA-N 0 0 193.177 1.758 10 30 ADEERN C=CC[C@H](C)C(=O)c1cnccn1 715775707 573344133 /nfs/dbraw/zinc/34/41/33/573344133.db2.gz UNHBXKATXPOUJV-QMMMGPOBSA-N 0 0 176.219 1.872 10 30 ADEERN C=C[C@@H]1C[C@H](OC)[C@@H]2OC(C)(C)O[C@@H]12 238362618 573344042 /nfs/dbraw/zinc/34/40/42/573344042.db2.gz SLAVNYPGRYYCAS-KATARQTJSA-N 0 0 198.262 1.727 10 30 ADEERN CCCN(CC#N)C[C@H](O)C(C)(C)C 308557775 573344055 /nfs/dbraw/zinc/34/40/55/573344055.db2.gz UDDNDCQIAMYOHN-JTQLQIEISA-N 0 0 198.310 1.629 10 30 ADEERN C=CC[C@@H](C)N1CCC[C@@H]1C#N 715775384 573344068 /nfs/dbraw/zinc/34/40/68/573344068.db2.gz SMBWMEVDLBJVQT-NXEZZACHSA-N 0 0 164.252 1.939 10 30 ADEERN CCN1C[C@H](C=O)c2cc(O)ccc21 258005762 573344074 /nfs/dbraw/zinc/34/40/74/573344074.db2.gz IQMUZKCRFKVOST-MRVPVSSYSA-N 0 0 191.230 1.515 10 30 ADEERN C=CC[C@@H](C)C(=O)c1cnccn1 715775705 573344250 /nfs/dbraw/zinc/34/42/50/573344250.db2.gz UNHBXKATXPOUJV-MRVPVSSYSA-N 0 0 176.219 1.872 10 30 ADEERN CNc1ncccc1[C@@H](N)CC#N 238357529 573344396 /nfs/dbraw/zinc/34/43/96/573344396.db2.gz UTHVRTKOEJQEAM-QMMMGPOBSA-N 0 0 176.223 1.037 10 30 ADEERN C#CCCNC(=O)N1CC[C@H]1CC 308354040 573344266 /nfs/dbraw/zinc/34/42/66/573344266.db2.gz AAORHMHMXVFUGS-SECBINFHSA-N 0 0 180.251 1.204 10 30 ADEERN O=CC[C@H]1CCCS1 107114927 573344302 /nfs/dbraw/zinc/34/43/02/573344302.db2.gz HCELJNWKLCHQNI-ZCFIWIBFSA-N 0 0 130.212 1.471 10 30 ADEERN CCCN(CC#N)CCO[C@@H](C)C#N 308556185 573344310 /nfs/dbraw/zinc/34/43/10/573344310.db2.gz SLLFBSOIKZCFKK-JTQLQIEISA-N 0 0 195.266 1.151 10 30 ADEERN Cc1cn(-c2ccccc2C#N)nc1N 69760433 573344313 /nfs/dbraw/zinc/34/43/13/573344313.db2.gz FPNMGAOLBVPURB-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN C=CCCCCCCNN 236192664 573344380 /nfs/dbraw/zinc/34/43/80/573344380.db2.gz QKSSKHVTCUDONQ-UHFFFAOYSA-N 0 0 142.246 1.586 10 30 ADEERN CO[C@@H]1CCSC[C@@H]1CC#N 259608978 573344422 /nfs/dbraw/zinc/34/44/22/573344422.db2.gz HCHBVNMLIGLZFA-JGVFFNPUSA-N 0 0 171.265 1.668 10 30 ADEERN C=C1[C@@H](OC)CC[C@]1(C)CO 238357206 573345051 /nfs/dbraw/zinc/34/50/51/573345051.db2.gz XYHAXMMGHNRBCH-DTWKUNHWSA-N 0 0 156.225 1.350 10 30 ADEERN COc1cnc(-c2ccc[nH]2)cc1C#N 259092272 573345085 /nfs/dbraw/zinc/34/50/85/573345085.db2.gz BVBCZTVBLKWBAU-UHFFFAOYSA-N 0 0 199.213 1.957 10 30 ADEERN COc1ccc2c(c1)[C@H](CC=O)CO2 258288559 573345097 /nfs/dbraw/zinc/34/50/97/573345097.db2.gz ZZVIIFPFIFXOFW-MRVPVSSYSA-N 0 0 192.214 1.760 10 30 ADEERN C[NH2+][C@H](CO)c1c(C)cccc1C#N 238356622 573345107 /nfs/dbraw/zinc/34/51/07/573345107.db2.gz JJGLTOBAABUZGB-SNVBAGLBSA-N 0 0 190.246 1.120 10 30 ADEERN C[C@@H](C#N)CF 107114183 573345134 /nfs/dbraw/zinc/34/51/34/573345134.db2.gz CHDFZIOVBJFWBU-SCSAIBSYSA-N 0 0 87.097 1.116 10 30 ADEERN C=CC[C@@H](C)N1CCC[C@H]1C#N 715775397 573345158 /nfs/dbraw/zinc/34/51/58/573345158.db2.gz SMBWMEVDLBJVQT-ZJUUUORDSA-N 0 0 164.252 1.939 10 30 ADEERN CCCN(CC#N)CCO[C@H](C)C#N 308556189 573345172 /nfs/dbraw/zinc/34/51/72/573345172.db2.gz SLLFBSOIKZCFKK-SNVBAGLBSA-N 0 0 195.266 1.151 10 30 ADEERN C/C=C\C(=O)c1ccnc(OC)c1F 308557505 573345194 /nfs/dbraw/zinc/34/51/94/573345194.db2.gz TZWZHWYIGBAPOI-ARJAWSKDSA-N 0 0 195.193 1.988 10 30 ADEERN C[C@@H](C#N)C(C)(C)F 107114382 573345219 /nfs/dbraw/zinc/34/52/19/573345219.db2.gz JZENVYIMULFIBX-YFKPBYRVSA-N 0 0 115.151 1.894 10 30 ADEERN Cn1cc(C2(C=O)CCCC2)cn1 107087763 573345351 /nfs/dbraw/zinc/34/53/51/573345351.db2.gz MFHJVKZDWPXQFS-UHFFFAOYSA-N 0 0 178.235 1.431 10 30 ADEERN Cc1csc2ncnc(C#N)c12 117465820 573345402 /nfs/dbraw/zinc/34/54/02/573345402.db2.gz MHCXNRCCTYNMQY-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN C=C(CO)Cc1cccc(O)c1 258292393 573345435 /nfs/dbraw/zinc/34/54/35/573345435.db2.gz UCRXPTXRDOMTJN-UHFFFAOYSA-N 0 0 164.204 1.483 10 30 ADEERN Cc1nc(Cl)c2[nH]nc(C#N)c2n1 259423897 573345439 /nfs/dbraw/zinc/34/54/39/573345439.db2.gz LRXLRRHJVFTKHS-UHFFFAOYSA-N 0 0 193.597 1.186 10 30 ADEERN CC[C@@H](C(N)=NO)[N@H+](C)CCC1CC1 308556352 573345616 /nfs/dbraw/zinc/34/56/16/573345616.db2.gz ZPAOFXUTWQLPGN-VIFPVBQESA-N 0 0 199.298 1.243 10 30 ADEERN O=CCCC(=O)N1C2CCC1CC2 308360445 573345664 /nfs/dbraw/zinc/34/56/64/573345664.db2.gz DCINUKCIULGWJH-UHFFFAOYSA-N 0 0 181.235 1.119 10 30 ADEERN O=CC[C@@H]1Cc2c(F)cccc2N1 258305436 573345698 /nfs/dbraw/zinc/34/56/98/573345698.db2.gz VKKUZLXQQVDYSX-SSDOTTSWSA-N 0 0 179.194 1.751 10 30 ADEERN C=C(CC(=O)OC)c1ccc(O)cc1 258292276 573345812 /nfs/dbraw/zinc/34/58/12/573345812.db2.gz UBDMMYRRBARUKZ-UHFFFAOYSA-N 0 0 192.214 1.969 10 30 ADEERN C=C(CC(=O)[O-])C[C@@H]1CCCC[NH2+]1 258292138 573345818 /nfs/dbraw/zinc/34/58/18/573345818.db2.gz TZYYVDUSUYOSLB-VIFPVBQESA-N 0 0 183.251 1.550 10 30 ADEERN C#Cc1cncc(NC)c1 209784696 573349622 /nfs/dbraw/zinc/34/96/22/573349622.db2.gz XICXRNDREULBJB-UHFFFAOYSA-N 0 0 132.166 1.105 10 30 ADEERN COc1cc(C)c(C#N)nc1Cl 238362934 573346452 /nfs/dbraw/zinc/34/64/52/573346452.db2.gz KFHSIJZTVYMLIJ-UHFFFAOYSA-N 0 0 182.610 1.924 10 30 in-vitro ADEERN C[C@H]1CC(C)(C)C[C@]1(C#N)OCCO 235567792 573346462 /nfs/dbraw/zinc/34/64/62/573346462.db2.gz QLLGUKCGFRSTPF-GXSJLCMTSA-N 0 0 197.278 1.714 10 30 ADEERN CC[C@@H](C)ON=C1CCN(C)C1=O 308359470 573346524 /nfs/dbraw/zinc/34/65/24/573346524.db2.gz LUGIJIXNTFLCLC-SSDOTTSWSA-N 0 0 184.239 1.020 10 30 ADEERN C[C@@H]1O[C@H](C)CC(=O)[C@H]1CC#N 259609666 573346590 /nfs/dbraw/zinc/34/65/90/573346590.db2.gz MSXICVRNXOGGBA-CSMHCCOUSA-N 0 0 167.208 1.283 10 30 ADEERN C=CCOC(=O)c1cc(C)ncn1 308359787 573346617 /nfs/dbraw/zinc/34/66/17/573346617.db2.gz CUMRZPRAIRSKSJ-UHFFFAOYSA-N 0 0 178.191 1.128 10 30 ADEERN CCCNN=Cc1cnn(C)c1C 308359398 573346710 /nfs/dbraw/zinc/34/67/10/573346710.db2.gz LSWUALIBPQSMJP-UHFFFAOYSA-N 0 0 180.255 1.062 10 30 ADEERN C#CC#CCCCCCO 143693521 573346720 /nfs/dbraw/zinc/34/67/20/573346720.db2.gz OQFMDEGMZAIFDN-UHFFFAOYSA-N 0 0 136.194 1.176 10 30 ADEERN CC#CCCc1cc(CO)co1 143693748 573346738 /nfs/dbraw/zinc/34/67/38/573346738.db2.gz CVHGXNXWWMLPOL-UHFFFAOYSA-N 0 0 164.204 1.728 10 30 ADEERN N#Cc1ccc([C@H](O)CCC=O)cc1 308556499 573346768 /nfs/dbraw/zinc/34/67/68/573346768.db2.gz SONRESSTWZUEMU-LLVKDONJSA-N 0 0 189.214 1.571 10 30 ADEERN C[C@H]1CCC[C@@](C#N)(OCCO)C1 235568006 573349783 /nfs/dbraw/zinc/34/97/83/573349783.db2.gz UYYXYLWRXZRMMU-VHSXEESVSA-N 0 0 183.251 1.468 10 30 ADEERN C[C@@H](CC#N)NOCC(F)(F)F 132911352 573349381 /nfs/dbraw/zinc/34/93/81/573349381.db2.gz OEYQUOOLQWARCH-YFKPBYRVSA-N 0 0 182.145 1.372 10 30 ADEERN C#C[C@H](CC)OC(=O)C1(SC)CC1 308358978 573348844 /nfs/dbraw/zinc/34/88/44/573348844.db2.gz LNLQMJJFGFGFLQ-MRVPVSSYSA-N 0 0 198.287 1.837 10 30 ADEERN COC1([C@@H](C)C=O)CC1 238364850 573348910 /nfs/dbraw/zinc/34/89/10/573348910.db2.gz KWYXGFCPVDSVSN-LURJTMIESA-N 0 0 128.171 1.000 10 30 ADEERN COC1([C@H](C)C=O)CC1 238364899 573348958 /nfs/dbraw/zinc/34/89/58/573348958.db2.gz KWYXGFCPVDSVSN-ZCFIWIBFSA-N 0 0 128.171 1.000 10 30 ADEERN COC1=C(C(C)=O)C(=O)CCC1 238365747 573348964 /nfs/dbraw/zinc/34/89/64/573348964.db2.gz AOWHWVNNIUTUMB-UHFFFAOYSA-N 0 0 168.192 1.229 10 30 ADEERN CC[C@H](C)ON=C1CCN(C)C1=O 308359472 573349518 /nfs/dbraw/zinc/34/95/18/573349518.db2.gz LUGIJIXNTFLCLC-ZETCQYMHSA-N 0 0 184.239 1.020 10 30 ADEERN N#CC1([C@@H](N)c2ccncc2)CCC1 259425668 573349007 /nfs/dbraw/zinc/34/90/07/573349007.db2.gz MXGSREYZDSXZGM-JTQLQIEISA-N 0 0 187.246 1.775 10 30 ADEERN SCc1cnco1 78035946 573349012 /nfs/dbraw/zinc/34/90/12/573349012.db2.gz UMMXPKGIAWYNIF-UHFFFAOYSA-N 0 0 115.157 1.104 10 30 ADEERN C#Cc1ccc(NC)cn1 209784744 573349418 /nfs/dbraw/zinc/34/94/18/573349418.db2.gz RAQSDGHFAJVVPG-UHFFFAOYSA-N 0 0 132.166 1.105 10 30 ADEERN C#Cc1cnc(NC)c(F)c1 209785696 573349128 /nfs/dbraw/zinc/34/91/28/573349128.db2.gz NMOALYHWMJDVGB-UHFFFAOYSA-N 0 0 150.156 1.244 10 30 ADEERN C=CCSCC(=O)O[C@@H](C#N)CC 308358278 573349157 /nfs/dbraw/zinc/34/91/57/573349157.db2.gz LJLXSLWRYOZNSB-MRVPVSSYSA-N 0 0 199.275 1.751 10 30 ADEERN COC1([C@@H](C)C=O)CCCC1 238364872 573349424 /nfs/dbraw/zinc/34/94/24/573349424.db2.gz QQIQJLVNEWBLSK-QMMMGPOBSA-N 0 0 156.225 1.781 10 30 ADEERN N#Cc1nc2ccccc2cc1C(N)=O 78037297 573349172 /nfs/dbraw/zinc/34/91/72/573349172.db2.gz BHEKRNGHGUXMQC-UHFFFAOYSA-N 0 0 197.197 1.205 10 30 ADEERN O=CC[C@H]1CCCCS1 107116378 573349217 /nfs/dbraw/zinc/34/92/17/573349217.db2.gz LTBDYMUCPOXBBA-SSDOTTSWSA-N 0 0 144.239 1.861 10 30 ADEERN COc1ccc2[nH]cnc2c1C#N 238365376 573349236 /nfs/dbraw/zinc/34/92/36/573349236.db2.gz QHARSPMAFTZUPZ-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN C[C@@](C#N)(CCO)c1ccc(F)cc1 259424252 573349730 /nfs/dbraw/zinc/34/97/30/573349730.db2.gz DDXARQPQKHHUIV-NSHDSACASA-N 0 0 193.221 1.989 10 30 ADEERN COC12CCCC1(C=O)CCC2 238365434 573349731 /nfs/dbraw/zinc/34/97/31/573349731.db2.gz GCXGFHMOCFUZNE-UHFFFAOYSA-N 0 0 168.236 1.925 10 30 ADEERN CCCOc1cnn(CCCC#N)c1 308558541 573349746 /nfs/dbraw/zinc/34/97/46/573349746.db2.gz URCUEAQXAJQLRM-UHFFFAOYSA-N 0 0 193.250 1.976 10 30 ADEERN C[C@H]1CCC[C@@](C#N)(OCCO)CC1 235568020 573349750 /nfs/dbraw/zinc/34/97/50/573349750.db2.gz ZLDONBDVFNKHNA-WDEREUQCSA-N 0 0 197.278 1.858 10 30 ADEERN N#CC1([C@H](N)c2ccncc2)CCC1 259425670 573349759 /nfs/dbraw/zinc/34/97/59/573349759.db2.gz MXGSREYZDSXZGM-SNVBAGLBSA-N 0 0 187.246 1.775 10 30 ADEERN COC(=O)C(C)(C)[C@@H](C)C=O 238365349 573349760 /nfs/dbraw/zinc/34/97/60/573349760.db2.gz XXWCKHVDJVZACI-LURJTMIESA-N 0 0 158.197 1.021 10 30 ADEERN O=C1C=CC(=O)C(c2ccco2)=C1 117520735 573349808 /nfs/dbraw/zinc/34/98/08/573349808.db2.gz CSVQWKPRJJUHKW-UHFFFAOYSA-N 0 0 174.155 1.371 10 30 ADEERN C#CCCC[NH2+][C@H]1C=C[C@@H](C(=O)[O-])C1 308558537 573349812 /nfs/dbraw/zinc/34/98/12/573349812.db2.gz CSRMWLDVEHBYBS-ZJUUUORDSA-N 0 0 193.246 1.019 10 30 ADEERN COc1cccc(C)c1[C@H](N)C#N 238366129 573349892 /nfs/dbraw/zinc/34/98/92/573349892.db2.gz OVDNSSODECPONN-MRVPVSSYSA-N 0 0 176.219 1.527 10 30 ADEERN C#Cc1cnc(Cl)c(C=O)c1 209787713 573349921 /nfs/dbraw/zinc/34/99/21/573349921.db2.gz VUJVHKOCCDFZKK-UHFFFAOYSA-N 0 0 165.579 1.529 10 30 ADEERN C[C@@H](CCO)C(=O)C#C[Si](C)(C)C 238366128 573350008 /nfs/dbraw/zinc/35/00/08/573350008.db2.gz AJDQLQQUSLKQAV-VIFPVBQESA-N 0 0 198.338 1.455 10 30 ADEERN O=CC[C@@H]1CCCSC1 107116386 573350010 /nfs/dbraw/zinc/35/00/10/573350010.db2.gz LWULEEBTPZLHLI-ZETCQYMHSA-N 0 0 144.239 1.719 10 30 ADEERN COc1cccc(/C(C)=N/O)c1N 238365058 573350073 /nfs/dbraw/zinc/35/00/73/573350073.db2.gz FJGJDZFEPJZKSN-IZZDOVSWSA-N 0 0 180.207 1.476 10 30 ADEERN C#CCCCC1([C@H](C)O)CC1 235567881 573350214 /nfs/dbraw/zinc/35/02/14/573350214.db2.gz LCVKTNFXEGXTDN-VIFPVBQESA-N 0 0 152.237 1.951 10 30 ADEERN Cc1cc(CNCCC#N)c(C)o1 308358614 573350273 /nfs/dbraw/zinc/35/02/73/573350273.db2.gz CILJVAZHFUPNQK-UHFFFAOYSA-N 0 0 178.235 1.900 10 30 ADEERN C#CC[C@H](CC)NC(=O)c1ccc[nH]1 126099683 573350435 /nfs/dbraw/zinc/35/04/35/573350435.db2.gz FATHWAIHYAYMNV-VIFPVBQESA-N 0 0 190.246 1.546 10 30 ADEERN C#CC(C#C)(CCCO)c1ccccc1 238648539 573350843 /nfs/dbraw/zinc/35/08/43/573350843.db2.gz LLLIXQQGCOFYHJ-UHFFFAOYSA-N 0 0 198.265 1.963 10 30 ADEERN Cc1cc(CN[C@H](C)CC#N)n(C)n1 308559353 573350987 /nfs/dbraw/zinc/35/09/87/573350987.db2.gz DFXFYLNQHKMXPO-MRVPVSSYSA-N 0 0 192.266 1.120 10 30 ADEERN COc1cc(F)cc([C@@H](O)CC=O)c1 308361425 573351033 /nfs/dbraw/zinc/35/10/33/573351033.db2.gz FVNJUEZJVQUULP-JTQLQIEISA-N 0 0 198.193 1.457 10 30 ADEERN CNc1c(Cl)cncc1C#N 117537776 573351148 /nfs/dbraw/zinc/35/11/48/573351148.db2.gz ONSZJJCGXRLNDP-UHFFFAOYSA-N 0 0 167.599 1.648 10 30 ADEERN COc1ncnc2cccc(C#N)c12 307132503 573351158 /nfs/dbraw/zinc/35/11/58/573351158.db2.gz VXIWHTCQIOEKRX-UHFFFAOYSA-N 0 0 185.186 1.510 10 30 ADEERN O=CC[C@@H]1CCCCS1 107116375 573351191 /nfs/dbraw/zinc/35/11/91/573351191.db2.gz LTBDYMUCPOXBBA-ZETCQYMHSA-N 0 0 144.239 1.861 10 30 ADEERN N#CC1CCC(=CCO)CC1 117483089 573351207 /nfs/dbraw/zinc/35/12/07/573351207.db2.gz CHFBNWDOXURFEU-UHFFFAOYSA-N 0 0 151.209 1.619 10 30 ADEERN C[C@@H]1CCC[C@@H](C)C1(O)C#CCCO 214730465 573351268 /nfs/dbraw/zinc/35/12/68/573351268.db2.gz KTAMHFVXDGXEQR-GHMZBOCLSA-N 0 0 196.290 1.559 10 30 ADEERN C#CCCOC(=O)c1cc(C)sn1 308364681 573351318 /nfs/dbraw/zinc/35/13/18/573351318.db2.gz GUPYXCZUCYPESZ-UHFFFAOYSA-N 0 0 195.243 1.632 10 30 ADEERN COC(C[C@](C)(O)C1(C#N)CC1)OC 308559282 573351353 /nfs/dbraw/zinc/35/13/53/573351353.db2.gz UZGHPBZEHCLSJD-VIFPVBQESA-N 0 0 199.250 1.050 10 30 ADEERN COc1cc(C)c(CC#N)c(O)c1F 238366234 573351364 /nfs/dbraw/zinc/35/13/64/573351364.db2.gz RAHNMGDUUOKSOX-UHFFFAOYSA-N 0 0 195.193 1.914 10 30 ADEERN C=C[C@@H](CC)OC(=O)[C@@H](CC)OC 308357442 573351376 /nfs/dbraw/zinc/35/13/76/573351376.db2.gz LEOWILNXCHYSNY-DTWKUNHWSA-N 0 0 186.251 1.919 10 30 ADEERN COC1=C(C(C)C)C(=O)CC1 238365965 573351419 /nfs/dbraw/zinc/35/14/19/573351419.db2.gz ISVVSJDALNPYRK-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN c1nc2ccc([C@H]3CO3)cc2o1 259425092 573351426 /nfs/dbraw/zinc/35/14/26/573351426.db2.gz UGDLGCYHKUZFGH-SECBINFHSA-N 0 0 161.160 1.899 10 30 ADEERN C=C[C@H](CC)OC(=O)[C@H](CC)OC 308357441 573351427 /nfs/dbraw/zinc/35/14/27/573351427.db2.gz LEOWILNXCHYSNY-BDAKNGLRSA-N 0 0 186.251 1.919 10 30 ADEERN C#Cc1ccc(C#N)c(Cl)n1 209787666 573351525 /nfs/dbraw/zinc/35/15/25/573351525.db2.gz DRUDUUYHWREXGP-UHFFFAOYSA-N 0 0 162.579 1.588 10 30 ADEERN C#Cc1nc(C)ccc1NC 209785326 573351533 /nfs/dbraw/zinc/35/15/33/573351533.db2.gz BSPTUTLCJFJCLP-UHFFFAOYSA-N 0 0 146.193 1.413 10 30 ADEERN O=CCCc1ccc2[nH]c(=O)[nH]c2c1 258006204 573351636 /nfs/dbraw/zinc/35/16/36/573351636.db2.gz GZZDFWQVUJKSOD-UHFFFAOYSA-N 0 0 190.202 1.400 10 30 ADEERN C#CC[C@@H](CC)NC(=O)c1ccc[nH]1 126099935 573351649 /nfs/dbraw/zinc/35/16/49/573351649.db2.gz FATHWAIHYAYMNV-SECBINFHSA-N 0 0 190.246 1.546 10 30 ADEERN C#Cc1ccnc(N(C)C)c1 209785416 573353155 /nfs/dbraw/zinc/35/31/55/573353155.db2.gz VUOWLJZKYINLPL-UHFFFAOYSA-N 0 0 146.193 1.129 10 30 ADEERN C#CCCC[NH2+][C@@H]1C=C[C@H](C(=O)[O-])C1 308558536 573353167 /nfs/dbraw/zinc/35/31/67/573353167.db2.gz CSRMWLDVEHBYBS-VHSXEESVSA-N 0 0 193.246 1.019 10 30 ADEERN COC1=C(C)C[C@@H](C)CC1=O 238367104 573352304 /nfs/dbraw/zinc/35/23/04/573352304.db2.gz HFJGNWQXBHVVKK-ZCFIWIBFSA-N 0 0 154.209 1.906 10 30 ADEERN C=CC[C@@H](CO)Nc1nc(C)co1 308356796 573352318 /nfs/dbraw/zinc/35/23/18/573352318.db2.gz BNHCGAAVFVRCCQ-QMMMGPOBSA-N 0 0 182.223 1.332 10 30 ADEERN C#Cc1cncc(N(C)C)c1 209784979 573352418 /nfs/dbraw/zinc/35/24/18/573352418.db2.gz IYDAYSNHBVDKCK-UHFFFAOYSA-N 0 0 146.193 1.129 10 30 ADEERN C#Cc1cc(Cl)cnc1C#N 209787627 573352484 /nfs/dbraw/zinc/35/24/84/573352484.db2.gz PWHIKUYUMFDFTJ-UHFFFAOYSA-N 0 0 162.579 1.588 10 30 ADEERN COC1=C(C)C[C@H](C=O)CC1 238367219 573352498 /nfs/dbraw/zinc/35/24/98/573352498.db2.gz WYSLMRFFZRZKNK-MRVPVSSYSA-N 0 0 154.209 1.906 10 30 ADEERN C#CCc1cccc(OC)c1OC 238366987 573352509 /nfs/dbraw/zinc/35/25/09/573352509.db2.gz JGPGFIGYRCVOAN-UHFFFAOYSA-N 0 0 176.215 1.880 10 30 ADEERN C#Cc1ccc(NC)c(OC)n1 209787212 573352562 /nfs/dbraw/zinc/35/25/62/573352562.db2.gz ANBLLFGOBKCJJD-UHFFFAOYSA-N 0 0 162.192 1.113 10 30 ADEERN CN1CCO[C@@H]2CC[C@H](C#N)C[C@@H]21 259609290 573352593 /nfs/dbraw/zinc/35/25/93/573352593.db2.gz FVSYSSWRWAGIBH-LPEHRKFASA-N 0 0 180.251 1.009 10 30 ADEERN C=CC[C@H](CO)Nc1nc(C)co1 308356786 573352774 /nfs/dbraw/zinc/35/27/74/573352774.db2.gz BNHCGAAVFVRCCQ-MRVPVSSYSA-N 0 0 182.223 1.332 10 30 ADEERN COc1ccn2c(CC#N)cnc2c1 238368134 573352780 /nfs/dbraw/zinc/35/27/80/573352780.db2.gz JRXFKAQDTVUBGL-UHFFFAOYSA-N 0 0 187.202 1.409 10 30 ADEERN CN1CCO[C@@H]2CC[C@H](C#N)C[C@H]21 259609282 573352825 /nfs/dbraw/zinc/35/28/25/573352825.db2.gz FVSYSSWRWAGIBH-IVZWLZJFSA-N 0 0 180.251 1.009 10 30 ADEERN N#CCc1cnc(Cc2ccco2)o1 259609239 573352864 /nfs/dbraw/zinc/35/28/64/573352864.db2.gz FVCNIIXYPMQXGT-UHFFFAOYSA-N 0 0 188.186 1.924 10 30 ADEERN CC[C@H]1CCN([C@@H](C#N)COC)C1 308362177 573352969 /nfs/dbraw/zinc/35/29/69/573352969.db2.gz MNUWGFZOLCDHAZ-UWVGGRQHSA-N 0 0 182.267 1.257 10 30 ADEERN COC1=C(C)C(=O)[C@H]1C 238366870 573352972 /nfs/dbraw/zinc/35/29/72/573352972.db2.gz IQHMTNOEVQNFIX-SCSAIBSYSA-N 0 0 126.155 1.126 10 30 ADEERN C=CCCCN(C)[C@@H](C#N)COC 308361673 573352984 /nfs/dbraw/zinc/35/29/84/573352984.db2.gz MJXIUERCTLSHPB-JTQLQIEISA-N 0 0 182.267 1.423 10 30 ADEERN O=CC[C@H]1CCCSC1 107116383 573353021 /nfs/dbraw/zinc/35/30/21/573353021.db2.gz LWULEEBTPZLHLI-SSDOTTSWSA-N 0 0 144.239 1.719 10 30 ADEERN CO[C@@H]1C=C[C@@H](C)[C@@H](C=O)C1 238366766 573353046 /nfs/dbraw/zinc/35/30/46/573353046.db2.gz YATRDMXBLDFGEH-IWSPIJDZSA-N 0 0 154.209 1.413 10 30 ADEERN c1nc2ccc([C@@H]3CO3)cc2o1 259425095 573353050 /nfs/dbraw/zinc/35/30/50/573353050.db2.gz UGDLGCYHKUZFGH-VIFPVBQESA-N 0 0 161.160 1.899 10 30 ADEERN CC[C@@H](C#N)NC[C@H]1CCC=CO1 308362148 573353076 /nfs/dbraw/zinc/35/30/76/573353076.db2.gz MMRUTLFNERBPFN-VHSXEESVSA-N 0 0 180.251 1.571 10 30 ADEERN CC#CC[C@@H](O)[C@@H](OC)C(C)C 132970635 573353078 /nfs/dbraw/zinc/35/30/78/573353078.db2.gz TYASIIFLWPJIJY-ZJUUUORDSA-N 0 0 170.252 1.432 10 30 ADEERN CO[C@@H]1C[C@H]2[C@H](CC[C@@H]2CC=O)O1 238367124 573353089 /nfs/dbraw/zinc/35/30/89/573353089.db2.gz QJIRKORCOFZHRP-IMSYWVGJSA-N 0 0 184.235 1.363 10 30 ADEERN C[C@@H](CCO)CCCC=O 238367058 573353102 /nfs/dbraw/zinc/35/31/02/573353102.db2.gz NCZQBNPCOXLQBS-MRVPVSSYSA-N 0 0 144.214 1.374 10 30 ADEERN COc1c(O)ccc(C)c1CC#N 258006230 573353107 /nfs/dbraw/zinc/35/31/07/573353107.db2.gz MKYACAJEXJIVLM-UHFFFAOYSA-N 0 0 177.203 1.775 10 30 ADEERN O=CCCc1cc(F)c(F)cc1O 258006224 573353142 /nfs/dbraw/zinc/35/31/42/573353142.db2.gz HANNOBHABPVOOA-UHFFFAOYSA-N 0 0 186.157 1.802 10 30 ADEERN CC(C)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C=O 308364610 573354295 /nfs/dbraw/zinc/35/42/95/573354295.db2.gz GZUBEDBRHHYPPQ-NRAIBSHISA-N 0 0 198.262 1.918 10 30 ADEERN C#CCONC(=O)C(CCC)CCC 308561604 573354296 /nfs/dbraw/zinc/35/42/96/573354296.db2.gz FOKNCMJPBOGGIU-UHFFFAOYSA-N 0 0 197.278 1.884 10 30 ADEERN COC1CCCC(=O)C1=O 238368316 573354255 /nfs/dbraw/zinc/35/42/55/573354255.db2.gz FRFFKJCILMSDJB-UHFFFAOYSA-N 0 0 142.154 1.155 10 30 ADEERN CC[C@@H](C#N)NC[C@H]1CC1(F)F 717372111 573354283 /nfs/dbraw/zinc/35/42/83/573354283.db2.gz AMUDVYGYPDXOHU-RQJHMYQMSA-N 0 0 174.194 1.533 10 30 ADEERN COc1ccccc1[C@@H](O)/C(C)=N/O 238366780 573354320 /nfs/dbraw/zinc/35/43/20/573354320.db2.gz HSIQQATZPIWAHH-VUBLIPMDSA-N 0 0 195.218 1.579 10 30 ADEERN COC1=C(Cl)C(=O)CC1 238367926 573354333 /nfs/dbraw/zinc/35/43/33/573354333.db2.gz YBLRPIBKJSETOE-UHFFFAOYSA-N 0 0 146.573 1.446 10 30 ADEERN C=CCCCOC(=O)C(C)(C)OC 308361602 573354460 /nfs/dbraw/zinc/35/44/60/573354460.db2.gz MHQVKQPITDWNIT-UHFFFAOYSA-N 0 0 186.251 1.921 10 30 ADEERN CC#C/C(C)=C\C[C@H](C=O)C(=O)OC 308356911 573354497 /nfs/dbraw/zinc/35/44/97/573354497.db2.gz UBJAVOGRJZYCFU-ABRRARGCSA-N 0 0 194.230 1.334 10 30 ADEERN COC1=C(CC#N)NCCC1 238367745 573354587 /nfs/dbraw/zinc/35/45/87/573354587.db2.gz CGQVQNLOTGOVBI-UHFFFAOYSA-N 0 0 152.197 1.141 10 30 ADEERN CCN1C[C@@H](C=O)c2c(O)cccc21 258010242 573354592 /nfs/dbraw/zinc/35/45/92/573354592.db2.gz IZYVHIGMYPVFAA-QMMMGPOBSA-N 0 0 191.230 1.515 10 30 ADEERN N#Cc1cc(O)cnc1C(F)(F)F 307081257 573354598 /nfs/dbraw/zinc/35/45/98/573354598.db2.gz OVXHVDMSPZHTGH-UHFFFAOYSA-N 0 0 188.108 1.678 10 30 ADEERN C/C=C1/[C@@H](CC=O)C=C[C@H]1O 39059365 573354636 /nfs/dbraw/zinc/35/46/36/573354636.db2.gz PHJFWJMINNTYQU-GAFWVPIUSA-N 0 0 152.193 1.069 10 30 ADEERN N#Cc1cnnc(OCC2CC2)c1 307131466 573354656 /nfs/dbraw/zinc/35/46/56/573354656.db2.gz ABAAHTMBUJJOCX-UHFFFAOYSA-N 0 0 175.191 1.137 10 30 ADEERN C[C@@H](C=O)C[C@@H](C)CCO 238367699 573354728 /nfs/dbraw/zinc/35/47/28/573354728.db2.gz KFETYEKUNNENOB-JGVFFNPUSA-N 0 0 144.214 1.230 10 30 ADEERN CCOC(=O)[C@@H](C#N)CCC[C@H](C)O 308561669 573354781 /nfs/dbraw/zinc/35/47/81/573354781.db2.gz FQOZYJWOIRZQSP-DTWKUNHWSA-N 0 0 199.250 1.240 10 30 ADEERN C#CCOC(=O)/C=C\C1=CCCC1 308356502 573354783 /nfs/dbraw/zinc/35/47/83/573354783.db2.gz BJUBAMFIKVJCSF-FPLPWBNLSA-N 0 0 176.215 1.829 10 30 ADEERN C=C[C@@H](CC)OC(=O)[C@H](CC)OC 308357444 573354895 /nfs/dbraw/zinc/35/48/95/573354895.db2.gz LEOWILNXCHYSNY-IUCAKERBSA-N 0 0 186.251 1.919 10 30 ADEERN CC[C@H](CO)Nc1cncc(C#N)c1 307133071 573355011 /nfs/dbraw/zinc/35/50/11/573355011.db2.gz MKNMLRNGTHSZFD-SECBINFHSA-N 0 0 191.234 1.136 10 30 ADEERN C[C@H](C#Cc1cccs1)CO 238368060 573355040 /nfs/dbraw/zinc/35/50/40/573355040.db2.gz NMQCGPIMPINGIX-MRVPVSSYSA-N 0 0 166.245 1.728 10 30 ADEERN O=CC[C@@H]1Cc2c(O)cccc2O1 258010251 573355101 /nfs/dbraw/zinc/35/51/01/573355101.db2.gz CORRFHDIVVLGMP-SSDOTTSWSA-N 0 0 178.187 1.285 10 30 ADEERN O=CCOc1ccc2ncccc2c1 117634065 573355187 /nfs/dbraw/zinc/35/51/87/573355187.db2.gz RJSYFNNJRZRDSX-UHFFFAOYSA-N 0 0 187.198 1.813 10 30 ADEERN C[C@@](O)(CCC=O)Cc1ccccc1 308561417 573355238 /nfs/dbraw/zinc/35/52/38/573355238.db2.gz WEAYUKRBVNGDIK-GFCCVEGCSA-N 0 0 192.258 1.959 10 30 ADEERN O=CC[C@H]1Cc2c(O)cccc2O1 258010254 573355262 /nfs/dbraw/zinc/35/52/62/573355262.db2.gz CORRFHDIVVLGMP-ZETCQYMHSA-N 0 0 178.187 1.285 10 30 ADEERN CC[C@@H]1CCN([C@@H](C#N)COC)C1 308362182 573355271 /nfs/dbraw/zinc/35/52/71/573355271.db2.gz MNUWGFZOLCDHAZ-ZJUUUORDSA-N 0 0 182.267 1.257 10 30 ADEERN N#Cc1ccc(N2CC=CC2)cn1 307131977 573355287 /nfs/dbraw/zinc/35/52/87/573355287.db2.gz GUSGVSKUMUDPLQ-UHFFFAOYSA-N 0 0 171.203 1.329 10 30 ADEERN CC#C/C(C)=C\C[C@@H](C=O)C(=O)OC 308356917 573355289 /nfs/dbraw/zinc/35/52/89/573355289.db2.gz UBJAVOGRJZYCFU-MBACFSSFSA-N 0 0 194.230 1.334 10 30 ADEERN Cc1c(C[NH3+])cc(C#N)cc1C(=O)[O-] 307088706 573355889 /nfs/dbraw/zinc/35/58/89/573355889.db2.gz UEOZLHGEMZCKDL-UHFFFAOYSA-N 0 0 190.202 1.024 10 30 ADEERN C#CCCCOC(=O)c1cnco1 308357506 573355386 /nfs/dbraw/zinc/35/53/86/573355386.db2.gz BIUOVDNLKMJRHQ-UHFFFAOYSA-N 0 0 179.175 1.245 10 30 ADEERN N#CC1(c2ccccc2F)CC(=O)C1 82999525 573355417 /nfs/dbraw/zinc/35/54/17/573355417.db2.gz UDHXKRVATPURIK-UHFFFAOYSA-N 0 0 189.189 1.950 10 30 ADEERN C[C@H](C#CC#Cc1ccccc1)CO 238367957 573355425 /nfs/dbraw/zinc/35/54/25/573355425.db2.gz NRPDVCSHZDTQIE-GFCCVEGCSA-N 0 0 184.238 1.670 10 30 ADEERN CC[C@H]1CCc2cc(C#N)c(N)nc21 135567892 573355447 /nfs/dbraw/zinc/35/54/47/573355447.db2.gz SMPJZYVEDRYERZ-ZETCQYMHSA-N 0 0 187.246 1.975 10 30 ADEERN COC1=C(C)CC(C)(C)C1=O 238366916 573355467 /nfs/dbraw/zinc/35/54/67/573355467.db2.gz PQCKGDZDTQISIH-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN CSC(=N[C@@H](C)C1CCC1)NC#N 124181970 573355483 /nfs/dbraw/zinc/35/54/83/573355483.db2.gz ULKFAHHQAZQHFM-ZETCQYMHSA-N 0 0 197.307 1.965 10 30 ADEERN CC[C@@H]1CCN([C@H](C#N)COC)C1 308362175 573355515 /nfs/dbraw/zinc/35/55/15/573355515.db2.gz MNUWGFZOLCDHAZ-NXEZZACHSA-N 0 0 182.267 1.257 10 30 ADEERN COc1c(C)ccnc1C#N 238366959 573355530 /nfs/dbraw/zinc/35/55/30/573355530.db2.gz YRTCZSBGTZXNBX-UHFFFAOYSA-N 0 0 148.165 1.270 10 30 ADEERN Cc1noc(C#N)c1C 259426888 573355535 /nfs/dbraw/zinc/35/55/35/573355535.db2.gz LUPIITZWBNPSFB-UHFFFAOYSA-N 0 0 122.127 1.163 10 30 ADEERN C=C(C)CC(=O)[C@@H](C)CO 238368209 573355543 /nfs/dbraw/zinc/35/55/43/573355543.db2.gz KSSYHGKONKWJAC-ZETCQYMHSA-N 0 0 142.198 1.150 10 30 ADEERN CC1(Nc2nccnc2C#N)CCC1 135573378 573355546 /nfs/dbraw/zinc/35/55/46/573355546.db2.gz XIYNUVASRFLDJR-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN Cc1cnc(OC(F)F)cc1C#N 307088162 573355871 /nfs/dbraw/zinc/35/58/71/573355871.db2.gz SQQHGYREKMEJPG-UHFFFAOYSA-N 0 0 184.145 1.863 10 30 ADEERN FC(F)(F)CCON=C1CCOC1 308356814 573355636 /nfs/dbraw/zinc/35/56/36/573355636.db2.gz BGRPOFLWSASLGB-UHFFFAOYSA-N 0 0 197.156 1.732 10 30 ADEERN N#Cc1c(F)cc(F)c2c1OCC2 258010019 573355654 /nfs/dbraw/zinc/35/56/54/573355654.db2.gz MXUYZKFRHPFHAX-UHFFFAOYSA-N 0 0 181.141 1.771 10 30 ADEERN CC[C@@H]1CCc2cc(C#N)c(N)nc21 135567876 573355673 /nfs/dbraw/zinc/35/56/73/573355673.db2.gz SMPJZYVEDRYERZ-SSDOTTSWSA-N 0 0 187.246 1.975 10 30 ADEERN CN1CCO[C@@H]2CC[C@@H](C#N)C[C@@H]21 259609286 573355817 /nfs/dbraw/zinc/35/58/17/573355817.db2.gz FVSYSSWRWAGIBH-KXUCPTDWSA-N 0 0 180.251 1.009 10 30 ADEERN 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C=CC[C@H](C)N(CCC#N)CCOC 715786630 573376356 /nfs/dbraw/zinc/37/63/56/573376356.db2.gz JGYZKWWMKFWYFU-NSHDSACASA-N 0 0 196.294 1.813 10 30 ADEERN CC#C/C=C\[C@@H](C)[C@@H](C=O)C(=O)OC 308375359 573376434 /nfs/dbraw/zinc/37/64/34/573376434.db2.gz YAGBFDBFLQAODB-ITMFEAPISA-N 0 0 194.230 1.190 10 30 ADEERN CNC(=O)CC/N=C\c1ccccc1 308376028 573376454 /nfs/dbraw/zinc/37/64/54/573376454.db2.gz ZMZSSULBICAZSZ-LCYFTJDESA-N 0 0 190.246 1.242 10 30 ADEERN Cc1ccc2c(c1N)C[C@H](C#N)O2 259429877 573376520 /nfs/dbraw/zinc/37/65/20/573376520.db2.gz MCWJYJVMTRYQPL-SSDOTTSWSA-N 0 0 174.203 1.404 10 30 ADEERN C=C(C[C@H]1CCCC[N@H+]1CC)C(=O)[O-] 258329578 573376546 /nfs/dbraw/zinc/37/65/46/573376546.db2.gz WYSNQGSAASPZRP-SNVBAGLBSA-N 0 0 197.278 1.892 10 30 ADEERN Cc1noc(C#N)c1-c1nccn1C 259431218 573376561 /nfs/dbraw/zinc/37/65/61/573376561.db2.gz JHIDYXPFMGKNGZ-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN CNC(=O)Nc1ccc(C=NO)cc1 308375978 573376668 /nfs/dbraw/zinc/37/66/68/573376668.db2.gz 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/nfs/dbraw/zinc/37/68/78/573376878.db2.gz WSABNPXMHNUOFL-NRAIBSHISA-N 0 0 198.262 1.967 10 30 ADEERN C=CC[C@H](NN)c1cc(C)cc(C)n1 308566037 573377085 /nfs/dbraw/zinc/37/70/85/573377085.db2.gz YHBZPLYUBTUCNO-JTQLQIEISA-N 0 0 191.278 1.779 10 30 ADEERN CC(C)Oc1cnn(CCCC#N)c1 308566018 573377092 /nfs/dbraw/zinc/37/70/92/573377092.db2.gz YGTZWXLUWRRAKM-UHFFFAOYSA-N 0 0 193.250 1.974 10 30 ADEERN COC1=CC=CC(=O)CC1 238373604 573377093 /nfs/dbraw/zinc/37/70/93/573377093.db2.gz FHDHICIWXHDIAI-UHFFFAOYSA-N 0 0 138.166 1.436 10 30 ADEERN CC[C@@H](C)Oc1cc(C#N)cnn1 306621787 573377199 /nfs/dbraw/zinc/37/71/99/573377199.db2.gz WDBOGTOHTFHKRE-SSDOTTSWSA-N 0 0 177.207 1.526 10 30 ADEERN Cc1n[nH]cc1C=NNCC1CC1 308378468 573377229 /nfs/dbraw/zinc/37/72/29/573377229.db2.gz OZGSADSDHGBLMH-UHFFFAOYSA-N 0 0 178.239 1.052 10 30 ADEERN N#CCCc1nc([C@@H]2CCCO2)no1 236197638 573377240 /nfs/dbraw/zinc/37/72/40/573377240.db2.gz WVGUUYGEOVNCGH-ZETCQYMHSA-N 0 0 193.206 1.377 10 30 ADEERN CCSCCCN=Nc1nc[nH]n1 308376531 573377308 /nfs/dbraw/zinc/37/73/08/573377308.db2.gz SLCAWBGAGREFRI-UHFFFAOYSA-N 0 0 199.283 1.346 10 30 ADEERN COc1cc(O)c(O)c(C#N)c1F 258016930 573377365 /nfs/dbraw/zinc/37/73/65/573377365.db2.gz HXKRZFKHWMXPIZ-UHFFFAOYSA-N 0 0 183.138 1.117 10 30 ADEERN N#CC1(c2ccccc2O)CC1 117888071 573377423 /nfs/dbraw/zinc/37/74/23/573377423.db2.gz AKICCLJKBOEAMW-UHFFFAOYSA-N 0 0 159.188 1.947 10 30 ADEERN C=C(C(=O)OC)[C@@H]1CCCOC1 258327627 573377437 /nfs/dbraw/zinc/37/74/37/573377437.db2.gz WSQUCVSGGVGWAQ-MRVPVSSYSA-N 0 0 170.208 1.142 10 30 ADEERN CC#C/C=C\[C@@H](C)[C@H](C=O)C(=O)OC 308375358 573377495 /nfs/dbraw/zinc/37/74/95/573377495.db2.gz YAGBFDBFLQAODB-FACRAVRUSA-N 0 0 194.230 1.190 10 30 ADEERN C=C[C@H](C)[C@H](O)C(F)(F)F 238373620 573377502 /nfs/dbraw/zinc/37/75/02/573377502.db2.gz HVQKCDAVFUSNNY-WHFBIAKZSA-N 0 0 154.131 1.732 10 30 ADEERN CSCCCCOS(C)(=O)=O 117965428 573377583 /nfs/dbraw/zinc/37/75/83/573377583.db2.gz CFEOFZUWWCWFIY-UHFFFAOYSA-N 0 0 198.309 1.106 10 30 ADEERN C=C1CCC[C@H]1[C@H](C=O)OC 238373661 573377602 /nfs/dbraw/zinc/37/76/02/573377602.db2.gz BCPFPJJWEJOFPB-BDAKNGLRSA-N 0 0 154.209 1.557 10 30 ADEERN CC[C@H](O)CCS 117872561 573377609 /nfs/dbraw/zinc/37/76/09/573377609.db2.gz JCNWZSMCAXWBGZ-YFKPBYRVSA-N 0 0 120.217 1.077 10 30 ADEERN N#CC1(c2ccco2)COC1 258493118 573377630 /nfs/dbraw/zinc/37/76/30/573377630.db2.gz DCHKQRNTEKJXBU-UHFFFAOYSA-N 0 0 149.149 1.071 10 30 ADEERN CC(C)=CC(=O)[C@@H]1CCCOC1 117873554 573378525 /nfs/dbraw/zinc/37/85/25/573378525.db2.gz QUMFZLMRQBQJJU-SECBINFHSA-N 0 0 168.236 1.948 10 30 ADEERN C[C@@H](C=O)Cc1ccccn1 107157317 573377640 /nfs/dbraw/zinc/37/76/40/573377640.db2.gz ZTCUYYQHEBEGRG-MRVPVSSYSA-N 0 0 149.193 1.459 10 30 ADEERN C=C(C)c1cnnn1CC 259093265 573377667 /nfs/dbraw/zinc/37/76/67/573377667.db2.gz DJAYYVRZLSTYLW-UHFFFAOYSA-N 0 0 137.186 1.331 10 30 ADEERN CCN1c2cccc(O)c2C[C@@H]1C=O 258331745 573377678 /nfs/dbraw/zinc/37/76/78/573377678.db2.gz XGBCFFFHCFTYBT-MRVPVSSYSA-N 0 0 191.230 1.342 10 30 ADEERN C=C=C[C@@H](CO)[C@@H](C)C=C 238373020 573377691 /nfs/dbraw/zinc/37/76/91/573377691.db2.gz ZXKWAJDFFWSPJF-IUCAKERBSA-N 0 0 138.210 1.758 10 30 ADEERN CC(C)[C@@H](C=O)C1CC1 107155979 573378531 /nfs/dbraw/zinc/37/85/31/573378531.db2.gz KXEGUKVFIFADFS-MRVPVSSYSA-N 0 0 126.199 1.868 10 30 ADEERN CC(C)=CC(=O)[C@@H]1CCCO1 117873538 573377724 /nfs/dbraw/zinc/37/77/24/573377724.db2.gz JMKWSTFGURCBKE-VIFPVBQESA-N 0 0 154.209 1.701 10 30 ADEERN Cc1cc([C@H](C)C=O)no1 107156350 573377726 /nfs/dbraw/zinc/37/77/26/573377726.db2.gz MYVHGXPRVTVIMA-RXMQYKEDSA-N 0 0 139.154 1.285 10 30 ADEERN C=C/C=C/[C@@H](O)[C@@H](C)C=C 238374096 573377728 /nfs/dbraw/zinc/37/77/28/573377728.db2.gz QKYOXIQGGQRZGJ-PUCWJLDJSA-N 0 0 138.210 1.912 10 30 ADEERN CC[C@@H](C=O)c1ccncc1 107157339 573377734 /nfs/dbraw/zinc/37/77/34/573377734.db2.gz RYFSTZPTLNCXPI-QMMMGPOBSA-N 0 0 149.193 1.774 10 30 ADEERN O=CCc1ccc(Cl)o1 107157158 573377767 /nfs/dbraw/zinc/37/77/67/573377767.db2.gz RQWZSQABDFPEIS-UHFFFAOYSA-N 0 0 144.557 1.674 10 30 ADEERN COC1=CC=CC(=O)[C@]1(C)OC 238373716 573377785 /nfs/dbraw/zinc/37/77/85/573377785.db2.gz KVJWFZGINIMHOI-VIFPVBQESA-N 0 0 168.192 1.061 10 30 ADEERN CCOCC(=O)C=C(C)C 117873667 573377820 /nfs/dbraw/zinc/37/78/20/573377820.db2.gz FIPNOBIXJXIDBL-UHFFFAOYSA-N 0 0 142.198 1.558 10 30 ADEERN C#Cc1cc(O)cc(C(=O)OC)c1 238372571 573378535 /nfs/dbraw/zinc/37/85/35/573378535.db2.gz QLBKYOMURWOLBX-UHFFFAOYSA-N 0 0 176.171 1.160 10 30 ADEERN COC(C)(C)C(=O)C=C(C)C 117891968 573377897 /nfs/dbraw/zinc/37/78/97/573377897.db2.gz QPRKJVRPGCPQGJ-UHFFFAOYSA-N 0 0 156.225 1.947 10 30 ADEERN N#Cc1cc2cc(N)sc2cc1N 306623553 573377909 /nfs/dbraw/zinc/37/79/09/573377909.db2.gz XBEQECGLBQSZKL-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN CC[C@@H](C#N)NOCC(C)C 133167455 573377943 /nfs/dbraw/zinc/37/79/43/573377943.db2.gz DLQFAHQGKTULAJ-QMMMGPOBSA-N 0 0 156.229 1.466 10 30 ADEERN CCc1cc2cnc(CC#N)nc2o1 259430647 573377949 /nfs/dbraw/zinc/37/79/49/573377949.db2.gz UFXNPELHKXDRCC-UHFFFAOYSA-N 0 0 187.202 1.851 10 30 ADEERN C[C@H](CC=O)C1CC1 107155697 573377962 /nfs/dbraw/zinc/37/79/62/573377962.db2.gz HJAOSGCEJVVYIH-ZCFIWIBFSA-N 0 0 112.172 1.622 10 30 ADEERN C[C@H](C=O)Cc1ccncc1 107157310 573377978 /nfs/dbraw/zinc/37/79/78/573377978.db2.gz QBXPDTRBEKABCJ-QMMMGPOBSA-N 0 0 149.193 1.459 10 30 ADEERN COc1cccc(-c2c[nH]nc2C#N)c1 259429873 573377999 /nfs/dbraw/zinc/37/79/99/573377999.db2.gz MCTYZMCVYYLCFW-UHFFFAOYSA-N 0 0 199.213 1.957 10 30 ADEERN CC(C)=CC(=O)c1ccn(C)n1 117873535 573378011 /nfs/dbraw/zinc/37/80/11/573378011.db2.gz AAXHZMKMRKFESV-UHFFFAOYSA-N 0 0 164.208 1.569 10 30 ADEERN Cc1ccc2c(c1N)C[C@@H](C#N)O2 259429881 573378044 /nfs/dbraw/zinc/37/80/44/573378044.db2.gz MCWJYJVMTRYQPL-ZETCQYMHSA-N 0 0 174.203 1.404 10 30 ADEERN CC(C)=CC(=O)c1cnn(C)c1 117873531 573378069 /nfs/dbraw/zinc/37/80/69/573378069.db2.gz JPZXNFSTAOYHKU-UHFFFAOYSA-N 0 0 164.208 1.569 10 30 ADEERN N#Cc1cc(N)c2sc(N)cc2c1 306623529 573378096 /nfs/dbraw/zinc/37/80/96/573378096.db2.gz WZVIPCGRSLVFIS-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN CO[C@H]1OCC(=O)C=C1C(C)C 238373115 573378110 /nfs/dbraw/zinc/37/81/10/573378110.db2.gz CMGWEIQQWCACLE-VIFPVBQESA-N 0 0 170.208 1.141 10 30 ADEERN CO[C@@H](C=O)CC(C)(C)C 107157128 573378130 /nfs/dbraw/zinc/37/81/30/573378130.db2.gz KSBNOKMQRKIHPE-SSDOTTSWSA-N 0 0 144.214 1.637 10 30 ADEERN CC(C)(C#N)C1(c2ccc[nH]2)COC1 259093593 573378162 /nfs/dbraw/zinc/37/81/62/573378162.db2.gz DYHHDAHDPGNBFF-UHFFFAOYSA-N 0 0 190.246 1.832 10 30 ADEERN CC[C@@H](C=O)c1ccccn1 107157346 573378174 /nfs/dbraw/zinc/37/81/74/573378174.db2.gz AXPVRNMCMQLCAB-QMMMGPOBSA-N 0 0 149.193 1.774 10 30 ADEERN CC(C)[C@H](C=O)C1CC1 107155982 573378188 /nfs/dbraw/zinc/37/81/88/573378188.db2.gz KXEGUKVFIFADFS-QMMMGPOBSA-N 0 0 126.199 1.868 10 30 ADEERN COc1cc(N)c([N+](=O)[O-])c(C#N)c1 238373974 573378214 /nfs/dbraw/zinc/37/82/14/573378214.db2.gz KSPJKCCZPPOPKA-UHFFFAOYSA-N 0 0 193.162 1.057 10 30 ADEERN CC[C@H](C=O)C(F)(F)F 107156497 573378242 /nfs/dbraw/zinc/37/82/42/573378242.db2.gz KPZOIIWEFBPHNY-SCSAIBSYSA-N 0 0 140.104 1.774 10 30 ADEERN CC[C@@H]1CC[C@@H](NC(=O)CC#N)[C@@H]1C 83049040 573378259 /nfs/dbraw/zinc/37/82/59/573378259.db2.gz BZENEMFCHNUQNC-OPRDCNLKSA-N 0 0 194.278 1.841 10 30 ADEERN N#CCCc1nc(-c2ccoc2)no1 236200143 573378269 /nfs/dbraw/zinc/37/82/69/573378269.db2.gz WKFRKRAGDKISNH-UHFFFAOYSA-N 0 0 189.174 1.786 10 30 ADEERN Cc1nc(CN[C@@H](C)C#N)sc1C 642831391 573378283 /nfs/dbraw/zinc/37/82/83/573378283.db2.gz HVFPMLXSCFWUQM-LURJTMIESA-N 0 0 195.291 1.762 10 30 ADEERN O=C[C@H]1CC12CCCC2 107155847 573378315 /nfs/dbraw/zinc/37/83/15/573378315.db2.gz HFZYSZWBXSFIJM-SSDOTTSWSA-N 0 0 124.183 1.766 10 30 ADEERN Cc1nc2oc(C#N)nc2cc1C#N 259430773 573378347 /nfs/dbraw/zinc/37/83/47/573378347.db2.gz UHWHERZVCCIVRW-UHFFFAOYSA-N 0 0 184.158 1.275 10 30 ADEERN COC1=CC=CC(=O)[C@H](C)C1 238373698 573378422 /nfs/dbraw/zinc/37/84/22/573378422.db2.gz FLNMRBXKARPPNG-SSDOTTSWSA-N 0 0 152.193 1.682 10 30 ADEERN Cc1cc(C#N)sc1C=O 117930123 573378427 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238377533 573388088 /nfs/dbraw/zinc/38/80/88/573388088.db2.gz QAGSQWWJCSHIIF-ODAVYXMRSA-N 0 0 166.220 1.928 10 30 ADEERN N#Cc1c[nH]nc1N[C@@H]1C=CCCC1 306266161 573387459 /nfs/dbraw/zinc/38/74/59/573387459.db2.gz PKKKJCQDAYBMBP-SECBINFHSA-N 0 0 188.234 1.802 10 30 ADEERN N#CC[C@H](O)c1cccc(N)c1 118167736 573387477 /nfs/dbraw/zinc/38/74/77/573387477.db2.gz USKJDILDEYYLDA-VIFPVBQESA-N 0 0 162.192 1.216 10 30 ADEERN C=CC[C@H](C)C(=O)CN1CCOCC1 715788344 573387479 /nfs/dbraw/zinc/38/74/79/573387479.db2.gz QEKKYBDWBTYEIG-JTQLQIEISA-N 0 0 197.278 1.100 10 30 ADEERN C/C(=C\Cl)[C@@H](C)C=O 238377157 573387507 /nfs/dbraw/zinc/38/75/07/573387507.db2.gz VIHKWXYZZQQANH-QVQDZQDPSA-N 0 0 132.590 1.964 10 30 ADEERN C=CCN(CC)c1ccnc(C)n1 308379610 573387540 /nfs/dbraw/zinc/38/75/40/573387540.db2.gz UGCPGAHMWUABSU-UHFFFAOYSA-N 0 0 177.251 1.797 10 30 ADEERN Cc1cc([C@H](C)CC=O)n(C)n1 107161247 573387542 /nfs/dbraw/zinc/38/75/42/573387542.db2.gz KNRNHBQCDJBNLV-SSDOTTSWSA-N 0 0 166.224 1.421 10 30 ADEERN CCn1cnc(CS)c1 258310157 573387637 /nfs/dbraw/zinc/38/76/37/573387637.db2.gz VSQMUQCVMBMHOL-UHFFFAOYSA-N 0 0 142.227 1.333 10 30 ADEERN C[C@](N)(C#N)[C@@H]1Cc2ccccc2O1 118172030 573387643 /nfs/dbraw/zinc/38/76/43/573387643.db2.gz JPPCDYUGYLZIIF-QWRGUYRKSA-N 0 0 188.230 1.231 10 30 ADEERN C[C@@H](C=O)C1(O)CCCCC1 238377240 573387647 /nfs/dbraw/zinc/38/76/47/573387647.db2.gz PPLXRHBKQIHNEM-QMMMGPOBSA-N 0 0 156.225 1.517 10 30 ADEERN C=C(CC(=O)[O-])C[C@H]1CCC[N@H+]1C 258011776 573387663 /nfs/dbraw/zinc/38/76/63/573387663.db2.gz BCIBSUAVVDABTI-SECBINFHSA-N 0 0 183.251 1.502 10 30 ADEERN C[C@@H](C=O)c1ccc(O)c(O)c1 107161015 573387676 /nfs/dbraw/zinc/38/76/76/573387676.db2.gz YRQSTTNWZHZWNP-LURJTMIESA-N 0 0 166.176 1.400 10 30 ADEERN Cc1ncc2n1CCC[C@H]2C=O 107160296 573387684 /nfs/dbraw/zinc/38/76/84/573387684.db2.gz STYIUIZPSXTIIR-QMMMGPOBSA-N 0 0 164.208 1.268 10 30 ADEERN COCCNN=C1CC(C(F)F)C1 308372458 573388095 /nfs/dbraw/zinc/38/80/95/573388095.db2.gz QTKUNPSDINXRCQ-UHFFFAOYSA-N 0 0 192.209 1.254 10 30 ADEERN COC1=C[C@@H](C)CC1=O 238376240 573387725 /nfs/dbraw/zinc/38/77/25/573387725.db2.gz OEYITSJZNNDOPF-YFKPBYRVSA-N 0 0 126.155 1.126 10 30 ADEERN Cc1ncn2c1[C@@H](C=O)CCC2 107160300 573387691 /nfs/dbraw/zinc/38/76/91/573387691.db2.gz CAMZSZNDQMACDT-MRVPVSSYSA-N 0 0 164.208 1.268 10 30 ADEERN COC(=O)C1=C(C)C[C@@H](C)C1=O 238376742 573387692 /nfs/dbraw/zinc/38/76/92/573387692.db2.gz DNFNYLJBXRQADU-ZCFIWIBFSA-N 0 0 168.192 1.085 10 30 ADEERN COC(=O)C1=C(C)[C@H](C)CC1=O 238377534 573387704 /nfs/dbraw/zinc/38/77/04/573387704.db2.gz ZRSNKRCKILWPHW-RXMQYKEDSA-N 0 0 168.192 1.085 10 30 ADEERN COc1cccc(CC=O)c1O 107161013 573387744 /nfs/dbraw/zinc/38/77/44/573387744.db2.gz KEMRXRAILLWNJA-UHFFFAOYSA-N 0 0 166.176 1.142 10 30 ADEERN C[C@@H](C=O)C1CCC(C)(O)CC1 238377355 573387760 /nfs/dbraw/zinc/38/77/60/573387760.db2.gz BPKBAXKEFRMYQN-IDKOKCKLSA-N 0 0 170.252 1.763 10 30 ADEERN C=C[C@]1(C)C(=O)C(OC)=C[C@@H]1C 238377565 573387769 /nfs/dbraw/zinc/38/77/69/573387769.db2.gz IIZMYXKIUYKHLE-XVKPBYJWSA-N 0 0 166.220 1.928 10 30 ADEERN COC1CN(c2ccc(C#N)cc2)C1 306265800 573387773 /nfs/dbraw/zinc/38/77/73/573387773.db2.gz FCKCFOTYXLLEGI-UHFFFAOYSA-N 0 0 188.230 1.393 10 30 ADEERN Cc1ncn2c1CCC[C@@H]2C=O 107160314 573387774 /nfs/dbraw/zinc/38/77/74/573387774.db2.gz WOGCTXNIAPOCFK-MRVPVSSYSA-N 0 0 164.208 1.268 10 30 ADEERN Cc1cc(/C=N\O)ccc1F 118207084 573387811 /nfs/dbraw/zinc/38/78/11/573387811.db2.gz LNCVAJPROYZHPO-YHYXMXQVSA-N 0 0 153.156 1.942 10 30 ADEERN CC[C@H](C)N1C[C@H](C#N)COC1=O 259436177 573387857 /nfs/dbraw/zinc/38/78/57/573387857.db2.gz UVOKMTUANKMJIT-YUMQZZPRSA-N 0 0 182.223 1.377 10 30 ADEERN Cc1cc([C@@H](C)CC=O)n(C)n1 107161243 573387905 /nfs/dbraw/zinc/38/79/05/573387905.db2.gz KNRNHBQCDJBNLV-ZETCQYMHSA-N 0 0 166.224 1.421 10 30 ADEERN Cc1cc(CC#N)c(F)cc1O 258012248 573387907 /nfs/dbraw/zinc/38/79/07/573387907.db2.gz NEEJXFUEJCCWHP-UHFFFAOYSA-N 0 0 165.167 1.906 10 30 ADEERN CC(C)c1cc(CC=O)n(C)n1 107161221 573387942 /nfs/dbraw/zinc/38/79/42/573387942.db2.gz PUNJVRXTPIEHDQ-UHFFFAOYSA-N 0 0 166.224 1.285 10 30 ADEERN COC(=O)C1=C(C)C[C@H](C)C1=O 238376783 573387974 /nfs/dbraw/zinc/38/79/74/573387974.db2.gz DNFNYLJBXRQADU-LURJTMIESA-N 0 0 168.192 1.085 10 30 ADEERN CC(C)=CC(O)=C(C)C=O 238376728 573387981 /nfs/dbraw/zinc/38/79/81/573387981.db2.gz OKJNEWRFQOBNQP-ZETCQYMHSA-N 0 0 140.182 1.357 10 30 ADEERN CC(C)[C@@H](C=O)c1ccnn1C 107161267 573388019 /nfs/dbraw/zinc/38/80/19/573388019.db2.gz PUHQRRHGYJQWOL-MRVPVSSYSA-N 0 0 166.224 1.359 10 30 ADEERN CC1=CCN(C(C)(C)C#N)CC1 306263839 573388025 /nfs/dbraw/zinc/38/80/25/573388025.db2.gz ZACUOHIAUCUATJ-UHFFFAOYSA-N 0 0 164.252 1.941 10 30 ADEERN C[C@@H](C=O)C1CCC1 78237069 573388039 /nfs/dbraw/zinc/38/80/39/573388039.db2.gz ODYLHYMYWNXZFD-LURJTMIESA-N 0 0 112.172 1.622 10 30 ADEERN COC(=O)C1=C(C)CCC[C@@]1(C)C=O 238376541 573388040 /nfs/dbraw/zinc/38/80/40/573388040.db2.gz WHOAMUODUSASJI-NSHDSACASA-N 0 0 196.246 1.865 10 30 ADEERN CO[C@@H](C=O)c1cccc(C)c1 107160159 573388051 /nfs/dbraw/zinc/38/80/51/573388051.db2.gz SOUSPRPYRSVLQO-JTQLQIEISA-N 0 0 164.204 1.881 10 30 ADEERN C[C@@H](C=O)Cc1cccc(O)c1 107160189 573388116 /nfs/dbraw/zinc/38/81/16/573388116.db2.gz HGCJVWXNIFEGPN-MRVPVSSYSA-N 0 0 164.204 1.770 10 30 ADEERN COC(=O)C1=C(C)CCC[C@]1(C)C=O 238376556 573388066 /nfs/dbraw/zinc/38/80/66/573388066.db2.gz WHOAMUODUSASJI-LLVKDONJSA-N 0 0 196.246 1.865 10 30 ADEERN CO[C@H](C=O)c1ccc(O)cc1 107161010 573388152 /nfs/dbraw/zinc/38/81/52/573388152.db2.gz BLDHWMBAZQOLPA-SECBINFHSA-N 0 0 166.176 1.279 10 30 ADEERN C=C[C@@]1(C)C(=O)C(OC)=C[C@@H]1C 238377546 573388153 /nfs/dbraw/zinc/38/81/53/573388153.db2.gz IIZMYXKIUYKHLE-OIBJUYFYSA-N 0 0 166.220 1.928 10 30 ADEERN CC/C=C\CC[C@@H](C=O)[C@@H](O)C(C)=O 308373370 573388163 /nfs/dbraw/zinc/38/81/63/573388163.db2.gz VELWNKGMNGGKDH-XXJOZFEBSA-N 0 0 198.262 1.498 10 30 ADEERN C=C(C)[C@H]1C=C(OC)C(=O)C1 238377351 573388168 /nfs/dbraw/zinc/38/81/68/573388168.db2.gz MLFCGWUDIOJDEO-SSDOTTSWSA-N 0 0 152.193 1.682 10 30 ADEERN CN(CC(F)F)c1cccnc1C#N 135599354 573388267 /nfs/dbraw/zinc/38/82/67/573388267.db2.gz QNAPSPSEMHCTQA-UHFFFAOYSA-N 0 0 197.188 1.655 10 30 ADEERN C#C[C@]1(OC)CCC[C@H]1C(=O)C=C 238377357 573388314 /nfs/dbraw/zinc/38/83/14/573388314.db2.gz QBYJKBSTXAVNKM-ONGXEEELSA-N 0 0 178.231 1.560 10 30 ADEERN COC(=O)C1=C(C)C(=O)[C@@H](C)C1 238376438 573389224 /nfs/dbraw/zinc/38/92/24/573389224.db2.gz LJVBWFALGNJSKC-YFKPBYRVSA-N 0 0 168.192 1.085 10 30 ADEERN CO[C@H](C=O)c1ccccc1O 107161003 573389265 /nfs/dbraw/zinc/38/92/65/573389265.db2.gz HYYVOZMKYIYYJV-SECBINFHSA-N 0 0 166.176 1.279 10 30 ADEERN C#C[C@]1(OC)CCCCC1=O 238377290 573389132 /nfs/dbraw/zinc/38/91/32/573389132.db2.gz IRDCZLJHQJWFON-VIFPVBQESA-N 0 0 152.193 1.148 10 30 ADEERN Cn1nccc1[C@@H](C=O)C1CC1 107160398 573389144 /nfs/dbraw/zinc/38/91/44/573389144.db2.gz YUDXFIHCMDWNHY-QMMMGPOBSA-N 0 0 164.208 1.113 10 30 ADEERN C=C(CC=O)c1ccccc1O 258309886 573389188 /nfs/dbraw/zinc/38/91/88/573389188.db2.gz VKQGJVQSEJKSKW-UHFFFAOYSA-N 0 0 162.188 1.994 10 30 ADEERN Cc1cc(C)c(CCC=O)cn1 107160044 573389997 /nfs/dbraw/zinc/38/99/97/573389997.db2.gz HLRCVASCDYQBIX-UHFFFAOYSA-N 0 0 163.220 1.830 10 30 ADEERN CO[C@@H](C=O)c1ccc(C)cc1 107160169 573389529 /nfs/dbraw/zinc/38/95/29/573389529.db2.gz BYEZKQBVSJHZKH-JTQLQIEISA-N 0 0 164.204 1.881 10 30 ADEERN Cn1ncc(-c2cccnc2)c1C#N 259435051 573389569 /nfs/dbraw/zinc/38/95/69/573389569.db2.gz MJQVDKDSAPKBIU-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN C#CCC[C@@H](O)[C@H](OCC)C1CC1 133336615 573389647 /nfs/dbraw/zinc/38/96/47/573389647.db2.gz ZNDPFBXEYNLGAE-GHMZBOCLSA-N 0 0 182.263 1.576 10 30 ADEERN N#CC[C@@H](O)c1cccc(N)c1 118167738 573389654 /nfs/dbraw/zinc/38/96/54/573389654.db2.gz USKJDILDEYYLDA-SECBINFHSA-N 0 0 162.192 1.216 10 30 ADEERN Cn1nc(C2CC2)c2cc(C#N)cnc21 214876800 573389983 /nfs/dbraw/zinc/38/99/83/573389983.db2.gz OJNAXSBAPDYVRI-UHFFFAOYSA-N 0 0 198.229 1.717 10 30 ADEERN O=CC[C@H]1[C@H]2CCCO[C@@H]12 211724656 573389712 /nfs/dbraw/zinc/38/97/12/573389712.db2.gz SPBGLSXKGXOCHY-GJMOJQLCSA-N 0 0 140.182 1.000 10 30 ADEERN C[C@@H](C=O)C=C1CC1 238377461 573389810 /nfs/dbraw/zinc/38/98/10/573389810.db2.gz JUOXDSNSEPQOPK-ZCFIWIBFSA-N 0 0 110.156 1.542 10 30 ADEERN O=CCCc1cccc2oncc12 258020092 573389815 /nfs/dbraw/zinc/38/98/15/573389815.db2.gz NYCKBTUQRSSLPJ-UHFFFAOYSA-N 0 0 175.187 1.959 10 30 ADEERN COC(=O)C1=C(C)[C@@H](C)CC1=O 238377448 573389818 /nfs/dbraw/zinc/38/98/18/573389818.db2.gz ZRSNKRCKILWPHW-YFKPBYRVSA-N 0 0 168.192 1.085 10 30 ADEERN C=CC[C@@H](C)CC=O 118203428 573389851 /nfs/dbraw/zinc/38/98/51/573389851.db2.gz MIBBAIGMXGCCDZ-SSDOTTSWSA-N 0 0 112.172 1.788 10 30 ADEERN CO[C@H](C=O)c1ccc(C)nc1 107160524 573389862 /nfs/dbraw/zinc/38/98/62/573389862.db2.gz DKIVFSZSRNFZEB-SECBINFHSA-N 0 0 165.192 1.276 10 30 ADEERN C=C[C@](C)(C=O)CC 118203601 573389873 /nfs/dbraw/zinc/38/98/73/573389873.db2.gz PQVUWKOUWVGCFT-ZETCQYMHSA-N 0 0 112.172 1.788 10 30 ADEERN COCC(C)(C)CC=O 118169058 573389879 /nfs/dbraw/zinc/38/98/79/573389879.db2.gz RYLKEZKGJICDKO-UHFFFAOYSA-N 0 0 130.187 1.248 10 30 ADEERN C[C@H](C=O)Cc1cccc(O)c1 107160186 573389906 /nfs/dbraw/zinc/38/99/06/573389906.db2.gz HGCJVWXNIFEGPN-QMMMGPOBSA-N 0 0 164.204 1.770 10 30 ADEERN Cc1ncc(C#N)c(NCCCF)n1 306270064 573389911 /nfs/dbraw/zinc/38/99/11/573389911.db2.gz NQGZFJZIMVFCPM-UHFFFAOYSA-N 0 0 194.213 1.428 10 30 ADEERN CN[C@H](c1ccccn1)C(C)(C)C#N 259435971 573389924 /nfs/dbraw/zinc/38/99/24/573389924.db2.gz OHBQRNBIYNQULS-SNVBAGLBSA-N 0 0 189.262 1.892 10 30 ADEERN CO[C@H](C=O)c1cccc(O)c1 107161006 573389961 /nfs/dbraw/zinc/38/99/61/573389961.db2.gz DPIWBCTZICNLPG-SECBINFHSA-N 0 0 166.176 1.279 10 30 ADEERN N#CC(=O)Nc1ccc2c(c1)CCO2 258643328 573390943 /nfs/dbraw/zinc/39/09/43/573390943.db2.gz GFOHTYLYTRMQER-UHFFFAOYSA-N 0 0 188.186 1.084 10 30 ADEERN C[C@@H](O)CC[C@@H](C)C#N 238378953 573390758 /nfs/dbraw/zinc/39/07/58/573390758.db2.gz LTSZAVBZTJDYFN-RNFRBKRXSA-N 0 0 127.187 1.307 10 30 ADEERN N#Cc1c(F)ccc2c1OCCCO2 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CN(C)[C@@H](CC#N)c1cccnc1 259438549 573395128 /nfs/dbraw/zinc/39/51/28/573395128.db2.gz ISCGQTPHWCIOIQ-JTQLQIEISA-N 0 0 175.235 1.598 10 30 ADEERN CCCCC#C[C@H](O)CCC(=O)OC 308570366 573395738 /nfs/dbraw/zinc/39/57/38/573395738.db2.gz DRKLEUXXAFVIQC-JTQLQIEISA-N 0 0 198.262 1.494 10 30 ADEERN Oc1cccc(C[C@@H]2CO2)c1 118295563 573397187 /nfs/dbraw/zinc/39/71/87/573397187.db2.gz MAOGJRJXVXSEIU-SECBINFHSA-N 0 0 150.177 1.334 10 30 ADEERN C[C@@H](C#N)NOCc1ccccc1 83116128 573401050 /nfs/dbraw/zinc/40/10/50/573401050.db2.gz OXPFUIOHPRHRAT-VIFPVBQESA-N 0 0 176.219 1.620 10 30 ADEERN CON[C@@H]1CCCC[C@@H]1C#N 83099550 573401058 /nfs/dbraw/zinc/40/10/58/573401058.db2.gz SCVPWXDYQDADHS-HTQZYQBOSA-N 0 0 154.213 1.220 10 30 ADEERN N#Cc1cc(C2CCC2)[nH]n1 259095268 573401079 /nfs/dbraw/zinc/40/10/79/573401079.db2.gz CCGXDFPFIHITJA-UHFFFAOYSA-N 0 0 147.181 1.549 10 30 ADEERN CCON[C@@H]1CCC[C@H]1C#N 83116239 573400989 /nfs/dbraw/zinc/40/09/89/573400989.db2.gz UGDKVUWMQYFCOG-JGVFFNPUSA-N 0 0 154.213 1.220 10 30 ADEERN CCON[C@H]1CCCC[C@H]1C#N 83116316 573400394 /nfs/dbraw/zinc/40/03/94/573400394.db2.gz PQUZGLBMLQFQGK-IUCAKERBSA-N 0 0 168.240 1.610 10 30 ADEERN CCON[C@H]1CCCC[C@@H]1C#N 83116314 573400462 /nfs/dbraw/zinc/40/04/62/573400462.db2.gz PQUZGLBMLQFQGK-BDAKNGLRSA-N 0 0 168.240 1.610 10 30 ADEERN C#C[C@]1(C)C=CC(=O)[C@H](C#N)C1 118393493 573400466 /nfs/dbraw/zinc/40/04/66/573400466.db2.gz BYXNBMGWIKFPMA-WCBMZHEXSA-N 0 0 159.188 1.295 10 30 ADEERN CC(C)COC(=O)N[C@@H](C)CC#N 50391439 573400488 /nfs/dbraw/zinc/40/04/88/573400488.db2.gz AKQDUUYBBWTKKY-QMMMGPOBSA-N 0 0 184.239 1.671 10 30 ADEERN COc1cc(O)ccc1C1(C=O)CC1 257810119 573400532 /nfs/dbraw/zinc/40/05/32/573400532.db2.gz AESVLVNQBHCGRK-UHFFFAOYSA-N 0 0 192.214 1.631 10 30 ADEERN CC(C)OC(=O)N[C@@H](C)CC#N 50391435 573400591 /nfs/dbraw/zinc/40/05/91/573400591.db2.gz LUKDLUCXPJQQIN-ZETCQYMHSA-N 0 0 170.212 1.423 10 30 ADEERN CC(C)Cn1nc2c(c1C#N)COC2 257810311 573400605 /nfs/dbraw/zinc/40/06/05/573400605.db2.gz 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/nfs/dbraw/zinc/40/17/20/573401720.db2.gz SCVPWXDYQDADHS-YUMQZZPRSA-N 0 0 154.213 1.220 10 30 ADEERN C[C@@H]1Cc2ccccc2/C1=N\C(N)=O 238387640 573401747 /nfs/dbraw/zinc/40/17/47/573401747.db2.gz YNBGCFDYCQQRPQ-DQJZHWLFSA-N 0 0 188.230 1.747 10 30 ADEERN CCON[C@H]1CCCCC[C@@H]1C#N 83116337 573401786 /nfs/dbraw/zinc/40/17/86/573401786.db2.gz VOUZAMWCORIOEF-ZJUUUORDSA-N 0 0 182.267 2.000 10 30 ADEERN COC1=CC(=O)[C@H]2CC=CC[C@H]12 238387646 573401794 /nfs/dbraw/zinc/40/17/94/573401794.db2.gz VTKRBWYRCBQNCU-YUMQZZPRSA-N 0 0 164.204 1.682 10 30 ADEERN COCCNN=C1C[C@@H]2C=CC[C@@H]12 308380269 573401857 /nfs/dbraw/zinc/40/18/57/573401857.db2.gz UMPLHMOZTHGYQN-DTWKUNHWSA-N 0 0 180.251 1.174 10 30 ADEERN N#Cc1ccsc1-c1ncno1 236207759 573401899 /nfs/dbraw/zinc/40/18/99/573401899.db2.gz SYRZAFYIGXKGRU-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN COC1=CC(=O)[C@@H]2CC=C[C@H](C)[C@@H]12 238387415 573401908 /nfs/dbraw/zinc/40/19/08/573401908.db2.gz YSTTVNJPNDHSBC-DKCNOQQISA-N 0 0 178.231 1.928 10 30 ADEERN COc1ccsc1[C@H](N)CC#N 238388706 573401943 /nfs/dbraw/zinc/40/19/43/573401943.db2.gz UCWCLRGBAFAMCC-ZCFIWIBFSA-N 0 0 182.248 1.670 10 30 ADEERN COC1=CC(=O)[C@@H]2[C@@H](C)C=CC[C@@H]12 238387553 573401964 /nfs/dbraw/zinc/40/19/64/573401964.db2.gz WMRWZNTXASCTGM-DKCNOQQISA-N 0 0 178.231 1.928 10 30 ADEERN N#CC[C@H]1CC(=O)c2c[nH]nc2C1 259611243 573402006 /nfs/dbraw/zinc/40/20/06/573402006.db2.gz HDBIYSZIAKKGTI-ZCFIWIBFSA-N 0 0 175.191 1.068 10 30 ADEERN C=C1C=C(C)C(=O)[C@@H]1C 238387873 573402029 /nfs/dbraw/zinc/40/20/29/573402029.db2.gz MDVOKVMCQPOQHJ-SSDOTTSWSA-N 0 0 122.167 1.708 10 30 ADEERN COC1=CC(=O)[C@@H]2CC=C[C@@H](C)[C@@H]12 238387400 573402038 /nfs/dbraw/zinc/40/20/38/573402038.db2.gz YSTTVNJPNDHSBC-VHSKPIJISA-N 0 0 178.231 1.928 10 30 ADEERN CC(C)COC(=O)N[C@H](C)CC#N 50391440 573402054 /nfs/dbraw/zinc/40/20/54/573402054.db2.gz AKQDUUYBBWTKKY-MRVPVSSYSA-N 0 0 184.239 1.671 10 30 ADEERN C=CCC(=O)N1CCC[C@H]1C[C@@H](C)O 308572848 573402079 /nfs/dbraw/zinc/40/20/79/573402079.db2.gz FVJXTIWZDXRWKW-ZJUUUORDSA-N 0 0 197.278 1.324 10 30 ADEERN COC1=CC2(C=CC1=O)CC(=O)C2 238387925 573402105 /nfs/dbraw/zinc/40/21/05/573402105.db2.gz GTDUMSAMEFJFEA-UHFFFAOYSA-N 0 0 178.187 1.005 10 30 ADEERN CC[C@H](CC#N)NCc1cnc(N)o1 308571926 573402116 /nfs/dbraw/zinc/40/21/16/573402116.db2.gz KTFPACRBYGZRJA-SSDOTTSWSA-N 0 0 194.238 1.039 10 30 ADEERN CC1(C)CC(=O)C[C@@H](C#N)C1 118399254 573402134 /nfs/dbraw/zinc/40/21/34/573402134.db2.gz TXXAXNIMRIEVNL-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN C=C[C@@H](N)c1occc1OC 238388281 573402177 /nfs/dbraw/zinc/40/21/77/573402177.db2.gz QEOIEACSOGOYJV-ZCFIWIBFSA-N 0 0 153.181 1.474 10 30 ADEERN Nc1cccn2cc(CS)nc12 258644947 573402184 /nfs/dbraw/zinc/40/21/84/573402184.db2.gz WHXSGCJEASTNRA-UHFFFAOYSA-N 0 0 179.248 1.346 10 30 ADEERN C=C(CC=O)C[C@H]1CCCOC1 258342845 573402233 /nfs/dbraw/zinc/40/22/33/573402233.db2.gz XXIRDWBQMSJARL-SNVBAGLBSA-N 0 0 168.236 1.948 10 30 ADEERN C=CCN(CC)C(=O)[C@H](CC)CO 308383048 573402269 /nfs/dbraw/zinc/40/22/69/573402269.db2.gz VKBXLHMSWNDSKZ-SECBINFHSA-N 0 0 185.267 1.039 10 30 ADEERN N#Cc1[nH]ccc1-c1cccnc1 259611237 573402319 /nfs/dbraw/zinc/40/23/19/573402319.db2.gz HDBFNFUHOAFLKC-UHFFFAOYSA-N 0 0 169.187 1.948 10 30 ADEERN C[C@H](CC=O)C[C@H](C)CC=O 238469053 573402320 /nfs/dbraw/zinc/40/23/20/573402320.db2.gz XEPDRAJOKAUMOJ-RKDXNWHRSA-N 0 0 156.225 1.827 10 30 ADEERN CON[C@H]1CCCC[C@@H]1C#N 83099551 573402385 /nfs/dbraw/zinc/40/23/85/573402385.db2.gz SCVPWXDYQDADHS-SFYZADRCSA-N 0 0 154.213 1.220 10 30 ADEERN C[C@H]1CCC[C@@H](CNCC#N)C1 235590051 573402386 /nfs/dbraw/zinc/40/23/86/573402386.db2.gz OGJXBDLWIKBIDS-VHSXEESVSA-N 0 0 166.268 1.926 10 30 ADEERN C=CCC(=O)N1CCC[C@@H]1C[C@H](C)O 308572846 573402453 /nfs/dbraw/zinc/40/24/53/573402453.db2.gz FVJXTIWZDXRWKW-VHSXEESVSA-N 0 0 197.278 1.324 10 30 ADEERN CCC1(CN[C@@H](C)C#N)CCOCC1 308573922 573402519 /nfs/dbraw/zinc/40/25/19/573402519.db2.gz LRXVHMWHIHISCU-JTQLQIEISA-N 0 0 196.294 1.695 10 30 ADEERN COc1ccccc1-n1ccnc1C#N 259439853 573402532 /nfs/dbraw/zinc/40/25/32/573402532.db2.gz MYXLSKFRVWENQZ-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN Cc1nn(CC=O)c2c(F)cccc12 107178312 573402535 /nfs/dbraw/zinc/40/25/35/573402535.db2.gz LSKPKDQXARKMIY-UHFFFAOYSA-N 0 0 192.193 1.683 10 30 ADEERN CO[C@H](C=O)c1ccc2c(c1)OCO2 107182607 573402559 /nfs/dbraw/zinc/40/25/59/573402559.db2.gz WVFIBZKFRSPCNP-SNVBAGLBSA-N 0 0 194.186 1.302 10 30 ADEERN COc1cc(O)c(C(C)=O)cc1C#N 238388434 573403153 /nfs/dbraw/zinc/40/31/53/573403153.db2.gz GTVMXFBEKRRCKF-UHFFFAOYSA-N 0 0 191.186 1.475 10 30 ADEERN CCON[C@@H]1CCCCC[C@H]1C#N 83116338 573403380 /nfs/dbraw/zinc/40/33/80/573403380.db2.gz VOUZAMWCORIOEF-VHSXEESVSA-N 0 0 182.267 2.000 10 30 ADEERN N#CC1(C(=O)c2ccccn2)CCC1 259096008 573403384 /nfs/dbraw/zinc/40/33/84/573403384.db2.gz GURVUGGIYDSRIV-UHFFFAOYSA-N 0 0 186.214 1.958 10 30 ADEERN C=C1C(=O)[C@@H](C)C1(C)C 238388365 573403387 /nfs/dbraw/zinc/40/33/87/573403387.db2.gz BSTVBUFEVBCGSU-ZCFIWIBFSA-N 0 0 124.183 1.788 10 30 ADEERN CON[C@H]1CCCCC[C@H]1C#N 83099576 573403140 /nfs/dbraw/zinc/40/31/40/573403140.db2.gz ARPLUSAKIUDSQP-IUCAKERBSA-N 0 0 168.240 1.610 10 30 ADEERN COC1=CC(=O)[C@@H]2[C@@H](C)C=CC[C@H]12 238387538 573403061 /nfs/dbraw/zinc/40/30/61/573403061.db2.gz WMRWZNTXASCTGM-VAOFZXAKSA-N 0 0 178.231 1.928 10 30 ADEERN Cc1nc2cc(F)ccc2n1CC=O 107178304 573403094 /nfs/dbraw/zinc/40/30/94/573403094.db2.gz LGPOBEWIVXNZJG-UHFFFAOYSA-N 0 0 192.193 1.683 10 30 ADEERN COC(=O)c1ccc(CS)c(N)c1 238388145 573403105 /nfs/dbraw/zinc/40/31/05/573403105.db2.gz YZDDJRMCYQEMOO-UHFFFAOYSA-N 0 0 197.259 1.485 10 30 ADEERN CCON[C@@H]1CCCC[C@@H]1C#N 83116313 573403127 /nfs/dbraw/zinc/40/31/27/573403127.db2.gz PQUZGLBMLQFQGK-RKDXNWHRSA-N 0 0 168.240 1.610 10 30 ADEERN Cc1cc2c(N)ccc(C#N)c2[nH]1 259611236 573403199 /nfs/dbraw/zinc/40/31/99/573403199.db2.gz HDAKBPXVLAVXOZ-UHFFFAOYSA-N 0 0 171.203 1.930 10 30 ADEERN CC(C)n1cc([C@H](O)CCC=O)cn1 308574400 573403243 /nfs/dbraw/zinc/40/32/43/573403243.db2.gz 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238382570 573409966 /nfs/dbraw/zinc/40/99/66/573409966.db2.gz YNRZJEYONNOECW-ZETCQYMHSA-N 0 0 170.208 1.142 10 30 ADEERN N#CC1([C@H](N)c2ccc[nH]2)CCC1 259610941 573410052 /nfs/dbraw/zinc/41/00/52/573410052.db2.gz XLTIYSWAAIQLLC-SECBINFHSA-N 0 0 175.235 1.708 10 30 ADEERN N#Cc1nc(C2CCOCC2)cs1 259097192 573411580 /nfs/dbraw/zinc/41/15/80/573411580.db2.gz DUFLMGQPPHMYMW-UHFFFAOYSA-N 0 0 194.259 1.909 10 30 ADEERN C#Cc1nccc(OC)c1OC 238382019 573411593 /nfs/dbraw/zinc/41/15/93/573411593.db2.gz RECGXRFNFCHNFC-UHFFFAOYSA-N 0 0 163.176 1.080 10 30 ADEERN C=C(C)[C@H](C)OC(=O)[C@H](C)COC 308385619 573410957 /nfs/dbraw/zinc/41/09/57/573410957.db2.gz WUFUNTZXWLCSRR-BDAKNGLRSA-N 0 0 186.251 1.777 10 30 ADEERN CC[C@H](C#N)OC(=O)C1CC(C)C1 308384710 573411003 /nfs/dbraw/zinc/41/10/03/573411003.db2.gz WESAMXANHGGORH-AMDVSUOASA-N 0 0 181.235 1.878 10 30 ADEERN COc1cc(N)ccc1[C@H](N)CC#N 238381974 573411008 /nfs/dbraw/zinc/41/10/08/573411008.db2.gz IGTDBRHVEQVQLZ-SECBINFHSA-N 0 0 191.234 1.191 10 30 ADEERN C/N=C(/C)SC 145569513 573411059 /nfs/dbraw/zinc/41/10/59/573411059.db2.gz NLITYCNQKFOKBI-PLNGDYQASA-N 0 0 103.190 1.398 10 30 ADEERN COc1cc(N)ccc1[C@@H](N)CC#N 238381286 573411615 /nfs/dbraw/zinc/41/16/15/573411615.db2.gz IGTDBRHVEQVQLZ-VIFPVBQESA-N 0 0 191.234 1.191 10 30 ADEERN C=C[C@@H](C)Sc1n[nH]c(COC)n1 308385935 573411157 /nfs/dbraw/zinc/41/11/57/573411157.db2.gz WZJGCLVAWHIQAM-ZCFIWIBFSA-N 0 0 199.279 1.618 10 30 ADEERN C=CC[C@H]1NC(=O)[C@@H]1[C@@H](C)F 238381863 573411291 /nfs/dbraw/zinc/41/12/91/573411291.db2.gz YNCOLAVVOLZTLN-FSDSQADBSA-N 0 0 157.188 1.035 10 30 ADEERN COC(CC(C)(C)C#N)OC 118624719 573411305 /nfs/dbraw/zinc/41/13/05/573411305.db2.gz JHTAVDBZYBVMTL-UHFFFAOYSA-N 0 0 157.213 1.545 10 30 ADEERN CCOc1ccccc1/C=N/N 118617022 573411317 /nfs/dbraw/zinc/41/13/17/573411317.db2.gz LJVWWHWRSDDCIG-YRNVUSSQSA-N 0 0 164.208 1.378 10 30 ADEERN C[C@@H](C=O)c1ccc2c(c1)OCC2 257811136 573411326 /nfs/dbraw/zinc/41/13/26/573411326.db2.gz AWITWWJMWAVYIQ-QMMMGPOBSA-N 0 0 176.215 1.924 10 30 ADEERN CCCOCC(=O)OC(C)(C)C#N 308384826 573411333 /nfs/dbraw/zinc/41/13/33/573411333.db2.gz WJGHTKHMNIJOGB-UHFFFAOYSA-N 0 0 185.223 1.258 10 30 ADEERN C=CCN(CC1CC1)C(=O)NCC 308385298 573411364 /nfs/dbraw/zinc/41/13/64/573411364.db2.gz WOPAMXDGNUCINR-UHFFFAOYSA-N 0 0 182.267 1.614 10 30 ADEERN COc1ccc2ncc(CC#N)n2c1 238382680 573411379 /nfs/dbraw/zinc/41/13/79/573411379.db2.gz OGDGYQYSAMOEGH-UHFFFAOYSA-N 0 0 187.202 1.409 10 30 ADEERN CCOc1cccc(/C=N/N)c1O 118626847 573411416 /nfs/dbraw/zinc/41/14/16/573411416.db2.gz ZEOJNVPRLXAABL-IZZDOVSWSA-N 0 0 180.207 1.084 10 30 ADEERN Cc1onc(C#N)c1N1CCCC1 259442436 573411425 /nfs/dbraw/zinc/41/14/25/573411425.db2.gz NDSMMCOMMWBCSK-UHFFFAOYSA-N 0 0 177.207 1.455 10 30 ADEERN N#CC1([C@@H](N)c2ccc[nH]2)CCC1 259610944 573411468 /nfs/dbraw/zinc/41/14/68/573411468.db2.gz XLTIYSWAAIQLLC-VIFPVBQESA-N 0 0 175.235 1.708 10 30 ADEERN CC[C@H](C)ON=Cc1nccn1C 308384843 573411469 /nfs/dbraw/zinc/41/14/69/573411469.db2.gz 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/nfs/dbraw/zinc/41/18/15/573411815.db2.gz WVMZTGYOMGXCGT-DJLDLDEBSA-N 0 0 154.209 1.555 10 30 ADEERN C=CC[C@@H]1NC(=O)[C@@H]1[C@@H](C)F 238381921 573411823 /nfs/dbraw/zinc/41/18/23/573411823.db2.gz YNCOLAVVOLZTLN-DSYKOEDSSA-N 0 0 157.188 1.035 10 30 ADEERN Cn1cc(-c2cccnc2)nc1CC#N 259442483 573411896 /nfs/dbraw/zinc/41/18/96/573411896.db2.gz KGQZQKNQRFRKNU-UHFFFAOYSA-N 0 0 198.229 1.548 10 30 ADEERN COC[C@H]1CCC(=O)C=C1OC 238382768 573411911 /nfs/dbraw/zinc/41/19/11/573411911.db2.gz UABSZUFMLRTRIG-SSDOTTSWSA-N 0 0 170.208 1.142 10 30 ADEERN COc1ccc(/C(C)=N/N)c(O)c1 118624318 573414622 /nfs/dbraw/zinc/41/46/22/573414622.db2.gz LWUSJNRPIMYISV-IZZDOVSWSA-N 0 0 180.207 1.084 10 30 ADEERN C[C@@H]1[C@@H](C#N)CC(=O)N1C1CCCC1 259442431 573415596 /nfs/dbraw/zinc/41/55/96/573415596.db2.gz OQNPPWKURBCEBC-RKDXNWHRSA-N 0 0 192.262 1.690 10 30 ADEERN C=CC[C@H](NN)[C@H]1C[C@@H]1C 235591465 573413171 /nfs/dbraw/zinc/41/31/71/573413171.db2.gz XVKNVAQBJLLZHV-FXQIFTODSA-N 0 0 140.230 1.050 10 30 ADEERN C=CC[C@]1(OC)C=CC=CC1=O 238382166 573413234 /nfs/dbraw/zinc/41/32/34/573413234.db2.gz DGWFDCOXWBNUGN-JTQLQIEISA-N 0 0 164.204 1.643 10 30 ADEERN C#CCC[C@H](CCCCC)NN 133657196 573413249 /nfs/dbraw/zinc/41/32/49/573413249.db2.gz IAAXXRYWVHEGAW-SNVBAGLBSA-N 0 0 168.284 1.812 10 30 ADEERN C#CCC[C@@H](CCCCC)NN 133657407 573413321 /nfs/dbraw/zinc/41/33/21/573413321.db2.gz IAAXXRYWVHEGAW-JTQLQIEISA-N 0 0 168.284 1.812 10 30 ADEERN C=CC[C@@H]1C[C@@H](O)C[C@@H](CC(C)=O)O1 308577653 573413370 /nfs/dbraw/zinc/41/33/70/573413370.db2.gz IHAKHIPUFTYXFB-GMTAPVOTSA-N 0 0 198.262 1.450 10 30 ADEERN C=C(C)C[C@H](NN)[C@H]1C[C@@H]1C 235591444 573413397 /nfs/dbraw/zinc/41/33/97/573413397.db2.gz FWWQOFZCCFUZIF-CIUDSAMLSA-N 0 0 154.257 1.441 10 30 ADEERN CC[C@H](C)N1CC[C@H](C#N)OC1=O 259443260 573413430 /nfs/dbraw/zinc/41/34/30/573413430.db2.gz VMIFDOPLORKCTO-JGVFFNPUSA-N 0 0 182.223 1.519 10 30 ADEERN COC[C@H](C)Oc1cnccc1C#N 135626999 573413493 /nfs/dbraw/zinc/41/34/93/573413493.db2.gz QGRHBYRTWKYLKJ-QMMMGPOBSA-N 0 0 192.218 1.367 10 30 ADEERN Cc1nccc([C@@H](C)C#N)n1 107218556 573413523 /nfs/dbraw/zinc/41/35/23/573413523.db2.gz HFMCFPYFOCFFMS-LURJTMIESA-N 0 0 147.181 1.412 10 30 ADEERN C#C[C@H](CC)OC(=O)c1ccco1 308385991 573413537 /nfs/dbraw/zinc/41/35/37/573413537.db2.gz XBKIZYWFVJDGLE-MRVPVSSYSA-N 0 0 178.187 1.848 10 30 ADEERN C=C[C@H]([NH2+][C@@H](C)CC(F)F)C(=O)[O-] 308386146 573413551 /nfs/dbraw/zinc/41/35/51/573413551.db2.gz UQJISRPUPCCHIQ-WDSKDSINSA-N 0 0 193.193 1.259 10 30 ADEERN C[C@@H](O)/C=N/N(C)c1ccccc1 238381237 573413606 /nfs/dbraw/zinc/41/36/06/573413606.db2.gz LZJMUTBGEVELQL-FJUNDMEASA-N 0 0 178.235 1.489 10 30 ADEERN CC[C@H](C)N1CC[C@@H](C#N)OC1=O 259443267 573413632 /nfs/dbraw/zinc/41/36/32/573413632.db2.gz VMIFDOPLORKCTO-YUMQZZPRSA-N 0 0 182.223 1.519 10 30 ADEERN C#C[C@@H](CC)OC(=O)c1ccco1 308385993 573413650 /nfs/dbraw/zinc/41/36/50/573413650.db2.gz XBKIZYWFVJDGLE-QMMMGPOBSA-N 0 0 178.187 1.848 10 30 ADEERN C[C@@H]1[C@H](C#N)CC(=O)N1C1CCCC1 259442418 573413682 /nfs/dbraw/zinc/41/36/82/573413682.db2.gz OQNPPWKURBCEBC-BDAKNGLRSA-N 0 0 192.262 1.690 10 30 ADEERN C[C@H]1[C@H](C#N)CC(=O)N1C1CCCC1 259442427 573413745 /nfs/dbraw/zinc/41/37/45/573413745.db2.gz OQNPPWKURBCEBC-IUCAKERBSA-N 0 0 192.262 1.690 10 30 ADEERN C=C(C)C(=O)OCCOCCC 33506710 573413795 /nfs/dbraw/zinc/41/37/95/573413795.db2.gz NSIWGZFZGMIPEC-UHFFFAOYSA-N 0 0 172.224 1.532 10 30 ADEERN Cc1ccc([C@@]2(CCCO)CO2)cc1 308578617 573413828 /nfs/dbraw/zinc/41/38/28/573413828.db2.gz IRWQMBFOGIWGBM-GFCCVEGCSA-N 0 0 192.258 1.993 10 30 ADEERN C=C[C@H](C)[C@@H]1NC(=O)[C@@H]1[C@@H](C)F 238381937 573413957 /nfs/dbraw/zinc/41/39/57/573413957.db2.gz NQYCOXYTSGXJGR-OSMVPFSASA-N 0 0 171.215 1.281 10 30 ADEERN Cc1ccc(N[C@@H](C)CO)c(C#N)c1 235135431 573413967 /nfs/dbraw/zinc/41/39/67/573413967.db2.gz TWXWWZDHMJRXJO-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN COC[C@@H]1C=CC(=O)CC1 238382748 573414013 /nfs/dbraw/zinc/41/40/13/573414013.db2.gz SAHLDYYZMOODDC-SSDOTTSWSA-N 0 0 140.182 1.168 10 30 ADEERN C#Cc1nccc(OC)c1Cl 238381993 573414059 /nfs/dbraw/zinc/41/40/59/573414059.db2.gz VJPTTYNJDLFQCE-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN C=CC[C@]1(OC)OCCC[C@@H]1O 238382200 573414096 /nfs/dbraw/zinc/41/40/96/573414096.db2.gz WJFUEIFHPAZIIZ-IUCAKERBSA-N 0 0 172.224 1.077 10 30 ADEERN CCCOc1cnccc1C#N 135623793 573414125 /nfs/dbraw/zinc/41/41/25/573414125.db2.gz MABRLRTXICMIDX-UHFFFAOYSA-N 0 0 162.192 1.742 10 30 ADEERN COC[C@@H](C)Oc1cnccc1C#N 135627027 573414162 /nfs/dbraw/zinc/41/41/62/573414162.db2.gz QGRHBYRTWKYLKJ-MRVPVSSYSA-N 0 0 192.218 1.367 10 30 ADEERN COCCNN=Cc1scnc1C 308387732 573414200 /nfs/dbraw/zinc/41/42/00/573414200.db2.gz XXEURNLHSWOSQK-UHFFFAOYSA-N 0 0 199.279 1.021 10 30 ADEERN C[C@@H](O)CCc1ccc(C#N)cc1 238381876 573414206 /nfs/dbraw/zinc/41/42/06/573414206.db2.gz BNZWVOLQLKAQJX-SECBINFHSA-N 0 0 175.231 1.872 10 30 ADEERN CC[C@@H](C)N1CC[C@H](C#N)OC1=O 259443257 573414228 /nfs/dbraw/zinc/41/42/28/573414228.db2.gz VMIFDOPLORKCTO-HTQZYQBOSA-N 0 0 182.223 1.519 10 30 ADEERN COc1ccc(O)cc1OCC#N 238382652 573414348 /nfs/dbraw/zinc/41/43/48/573414348.db2.gz ZXSBDKRDFWBCGY-UHFFFAOYSA-N 0 0 179.175 1.303 10 30 ADEERN CC[C@@H](C)N1CC[C@@H](C#N)OC1=O 259443262 573414349 /nfs/dbraw/zinc/41/43/49/573414349.db2.gz VMIFDOPLORKCTO-SFYZADRCSA-N 0 0 182.223 1.519 10 30 ADEERN CCOC(=O)[C@]1(CC)CCCC1=NO 308387233 573414350 /nfs/dbraw/zinc/41/43/50/573414350.db2.gz FKGVEHDQJXLHLC-SNVBAGLBSA-N 0 0 199.250 1.960 10 30 ADEERN C=C(C)C(=O)OCP(C)(C)=O 33506614 573414388 /nfs/dbraw/zinc/41/43/88/573414388.db2.gz BAEVZTYQZQWKMM-UHFFFAOYSA-N 0 0 176.152 1.686 10 30 ADEERN C#CCCSCc1cc(C)n(C)n1 308386525 573414408 /nfs/dbraw/zinc/41/44/08/573414408.db2.gz UZBOIOSSAMWNRG-UHFFFAOYSA-N 0 0 194.303 1.985 10 30 ADEERN CC(=NO)[C@H]1C[C@H](CC(N)=O)C1(C)C 308387326 573414437 /nfs/dbraw/zinc/41/44/37/573414437.db2.gz FPTRUAYIDKAFIY-HTQZYQBOSA-N 0 0 198.266 1.374 10 30 ADEERN CO[C@@]12C=C[C@@]1(C)C=CC2=O 238384038 573416155 /nfs/dbraw/zinc/41/61/55/573416155.db2.gz 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/nfs/dbraw/zinc/42/62/07/573426207.db2.gz IZUFPYQQSVXXRE-FGEFZZPRSA-N 0 0 198.218 1.361 10 30 ADEERN C/C=C\C[C@@H]1C(=O)C=C[C@H]1O 78319773 573426217 /nfs/dbraw/zinc/42/62/17/573426217.db2.gz YESWDXVSLJEYCC-HZHJCBGQSA-N 0 0 152.193 1.069 10 30 ADEERN COc1cnc(C#N)cc1C(F)F 238391294 573426221 /nfs/dbraw/zinc/42/62/21/573426221.db2.gz JIAHWKMHBZBMDF-UHFFFAOYSA-N 0 0 184.145 1.899 10 30 ADEERN C#Cc1ncc(OC)cc1Cl 238390585 573426106 /nfs/dbraw/zinc/42/61/06/573426106.db2.gz QFEBOCRVHYQLDK-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN CC1([C@@H](O)[C@]2(C#N)CCOC2)CCC1 686131379 573426118 /nfs/dbraw/zinc/42/61/18/573426118.db2.gz RBWJKPAISHGNRW-KOLCDFICSA-N 0 0 195.262 1.468 10 30 ADEERN C#CCC[C@@H](COC(C)(C)C)NN 133765785 573426124 /nfs/dbraw/zinc/42/61/24/573426124.db2.gz DNDUJSSYFAPLSL-VIFPVBQESA-N 0 0 184.283 1.047 10 30 ADEERN C=CCC[C@H]1CC(=O)C(C)=C1O 238390998 573425347 /nfs/dbraw/zinc/42/53/47/573425347.db2.gz KGEFMKMJHSJBAZ-SFYZADRCSA-N 0 0 166.220 1.747 10 30 ADEERN Cc1nc([C@H](C)C#N)cc(=O)[nH]1 107221252 573425376 /nfs/dbraw/zinc/42/53/76/573425376.db2.gz OQMYBRFFGLPWMJ-RXMQYKEDSA-N 0 0 163.180 1.118 10 30 ADEERN Cn1c(CC=O)nc2ccccc21 83138055 573425472 /nfs/dbraw/zinc/42/54/72/573425472.db2.gz GCSDVNBESPHYCR-UHFFFAOYSA-N 0 0 174.203 1.315 10 30 ADEERN CC1(C)C=CC(=O)[C@H](CO)C1 144110516 573425592 /nfs/dbraw/zinc/42/55/92/573425592.db2.gz JCJICXBKZACCMS-ZETCQYMHSA-N 0 0 154.209 1.150 10 30 ADEERN COC1CCC(OCCS)CC1 686253920 573425613 /nfs/dbraw/zinc/42/56/13/573425613.db2.gz DJJYUYDHOFLPOE-UHFFFAOYSA-N 0 0 190.308 1.890 10 30 ADEERN C[C@@H]1C(=O)ON=C1C1CCCC1 107222455 573425649 /nfs/dbraw/zinc/42/56/49/573425649.db2.gz MEQWVUVVSOYGKW-LURJTMIESA-N 0 0 167.208 1.726 10 30 ADEERN C=C(C)C[C@@H]1CC(=O)C(C)=C1O 238390590 573425692 /nfs/dbraw/zinc/42/56/92/573425692.db2.gz QQXZYUPADLJBPK-HTQZYQBOSA-N 0 0 166.220 1.747 10 30 ADEERN N#Cc1cc(CF)cc2c1OCO2 258026770 573425698 /nfs/dbraw/zinc/42/56/98/573425698.db2.gz ORJKMRJWOWJTRP-UHFFFAOYSA-N 0 0 179.150 1.756 10 30 ADEERN CO[C@@]1(c2ccccc2)[C@@H](C)[C@@H]1C=O 238390147 573425851 /nfs/dbraw/zinc/42/58/51/573425851.db2.gz UORUPKPVCAHGDJ-ZMLRMANQSA-N 0 0 190.242 1.993 10 30 ADEERN Cc1nc([C@@H](C)C#N)cc(=O)[nH]1 107221249 573425873 /nfs/dbraw/zinc/42/58/73/573425873.db2.gz OQMYBRFFGLPWMJ-YFKPBYRVSA-N 0 0 163.180 1.118 10 30 ADEERN COc1cnc(C#N)c(C(F)F)c1 238390722 573425940 /nfs/dbraw/zinc/42/59/40/573425940.db2.gz QWLAKJJYDVOVCD-UHFFFAOYSA-N 0 0 184.145 1.899 10 30 ADEERN CO[C@H](C#C[C@@H](C)O)c1ccccc1 238390920 573426153 /nfs/dbraw/zinc/42/61/53/573426153.db2.gz BUQCJFKHZRDDFD-ZYHUDNBSSA-N 0 0 190.242 1.758 10 30 ADEERN CO[C@H](C#CCO)c1ccccc1 238390911 573425971 /nfs/dbraw/zinc/42/59/71/573425971.db2.gz GKHOPWTZVFOUJW-LLVKDONJSA-N 0 0 176.215 1.370 10 30 ADEERN C[C@H](O)CCN(CCC#N)C1CC1 133777928 573425984 /nfs/dbraw/zinc/42/59/84/573425984.db2.gz VNNAMEHQIIHUKH-VIFPVBQESA-N 0 0 182.267 1.135 10 30 ADEERN CCCC(=O)Nc1c(C#N)cnn1C 82435490 573426280 /nfs/dbraw/zinc/42/62/80/573426280.db2.gz HCBRHIIUDFDFQL-UHFFFAOYSA-N 0 0 192.222 1.030 10 30 ADEERN C=CC(=O)[C@H](O)CCCC 144153598 573428895 /nfs/dbraw/zinc/42/88/95/573428895.db2.gz LLFCBNSLJQRAIJ-MRVPVSSYSA-N 0 0 142.198 1.293 10 30 ADEERN C=C(C(=O)OC)C1CCOCC1 258028852 573428936 /nfs/dbraw/zinc/42/89/36/573428936.db2.gz BWPSYOOGLUFBGG-UHFFFAOYSA-N 0 0 170.208 1.142 10 30 ADEERN Cc1c(C#N)cncc1[C@@H](C)O 238392820 573427867 /nfs/dbraw/zinc/42/78/67/573427867.db2.gz HMNBSVSTKBYISS-SSDOTTSWSA-N 0 0 162.192 1.315 10 30 ADEERN COC[C@]1(C)C=CC=C(C)C1=O 238392209 573427887 /nfs/dbraw/zinc/42/78/87/573427887.db2.gz RSSPWWBEVAIYAM-JTQLQIEISA-N 0 0 166.220 1.724 10 30 ADEERN C=C[C@@H](O)[C@@H](C)SC 238392845 573427967 /nfs/dbraw/zinc/42/79/67/573427967.db2.gz AXFRGUIPKLAPGR-PHDIDXHHSA-N 0 0 132.228 1.285 10 30 ADEERN C=C(CCO)[C@H]1CCCCO1 258028939 573427997 /nfs/dbraw/zinc/42/79/97/573427997.db2.gz BYHVHRMRIGKTAY-SECBINFHSA-N 0 0 156.225 1.494 10 30 ADEERN CC[C@H]1[C@H](C=O)C1(C)C 144265633 573428022 /nfs/dbraw/zinc/42/80/22/573428022.db2.gz NKMNYASTOOXHPJ-BQBZGAKWSA-N 0 0 126.199 1.868 10 30 ADEERN Cc1noc(C#N)c1-c1ccncn1 259447722 573428052 /nfs/dbraw/zinc/42/80/52/573428052.db2.gz KQVHKLGCVOOPPR-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN C=C(C)[C@H](O)C[C@H](C)C=O 238392797 573428180 /nfs/dbraw/zinc/42/81/80/573428180.db2.gz GJRAJYGOTAEIHJ-JGVFFNPUSA-N 0 0 142.198 1.149 10 30 ADEERN CCC[C@H]1CC(=O)N(CCCC#N)C1 133776015 573428190 /nfs/dbraw/zinc/42/81/90/573428190.db2.gz WPNQOOIJPKAIDM-JTQLQIEISA-N 0 0 194.278 1.939 10 30 ADEERN C#CCCN1C[C@@H](CCC)CC1=O 133774775 573428311 /nfs/dbraw/zinc/42/83/11/573428311.db2.gz PYTBNQQGTNYRGC-JTQLQIEISA-N 0 0 179.263 1.658 10 30 ADEERN CSc1nn2cc[nH]c2c1C#N 238393014 573428356 /nfs/dbraw/zinc/42/83/56/573428356.db2.gz AJSSGQKPNJCZQB-UHFFFAOYSA-N 0 0 178.220 1.256 10 30 ADEERN C=C(CC(=O)OC)[C@H]1CCCOC1 258028929 573428510 /nfs/dbraw/zinc/42/85/10/573428510.db2.gz BYEUNCIMJNPOMC-VIFPVBQESA-N 0 0 184.235 1.532 10 30 ADEERN CS[C@H](C)/C(C)=N/OC(N)=O 238392207 573428574 /nfs/dbraw/zinc/42/85/74/573428574.db2.gz WXEHTSYDXFJNFT-XMRNDYPQSA-N 0 0 176.241 1.209 10 30 ADEERN C=C1CNC(=O)c2cc(OC)ccc21 238393476 573428612 /nfs/dbraw/zinc/42/86/12/573428612.db2.gz KXMMKHYJVSNOIU-UHFFFAOYSA-N 0 0 189.214 1.452 10 30 ADEERN O=CC[C@@H]1C[C@H]2C=C[C@@H]1C2 78327634 573428613 /nfs/dbraw/zinc/42/86/13/573428613.db2.gz HGPAAOXEISGNNV-DJLDLDEBSA-N 0 0 136.194 1.788 10 30 ADEERN CCC[C@H]1CC(=O)N(CCC#N)C1 133773921 573428649 /nfs/dbraw/zinc/42/86/49/573428649.db2.gz SVOHYCAYXZUIQA-VIFPVBQESA-N 0 0 180.251 1.549 10 30 ADEERN C[C@@H]1[NH2+]CCc2cccc(C#N)c21 238393072 573428777 /nfs/dbraw/zinc/42/87/77/573428777.db2.gz OIGROQDLDAQPLF-QMMMGPOBSA-N 0 0 172.231 1.765 10 30 ADEERN C=CC[C@H](CC=O)SC 238393187 573428796 /nfs/dbraw/zinc/42/87/96/573428796.db2.gz TWNRDYQPOUGSMB-SSDOTTSWSA-N 0 0 144.239 1.883 10 30 ADEERN CO[C@@H](/C=C/Cl)[C@@H](C)C=O 238392428 573428802 /nfs/dbraw/zinc/42/88/02/573428802.db2.gz QKSHZAKLMYFXPC-FWDZIHJBSA-N 0 0 162.616 1.589 10 30 ADEERN C[C@H]1CCCN(CCCCC#N)C1=O 133764779 573428839 /nfs/dbraw/zinc/42/88/39/573428839.db2.gz XJYQCJRHEXHMSY-JTQLQIEISA-N 0 0 194.278 1.939 10 30 ADEERN C#CC[C@H](C)NC(=O)C[C@@H](C)COC 130032088 573428891 /nfs/dbraw/zinc/42/88/91/573428891.db2.gz BHLDAKKDSZGOFD-ZJUUUORDSA-N 0 0 197.278 1.187 10 30 ADEERN COc1ccc2c(c1)[C@@H](C=O)C2 258650046 573429007 /nfs/dbraw/zinc/42/90/07/573429007.db2.gz ZMTLGXYPGHJKBO-MRVPVSSYSA-N 0 0 162.188 1.534 10 30 ADEERN C[C@H](CC=O)c1ccc(O)cc1C=O 258030226 573429013 /nfs/dbraw/zinc/42/90/13/573429013.db2.gz IXBDYMCLYPCODU-MRVPVSSYSA-N 0 0 192.214 1.897 10 30 ADEERN CC(C)[C@@H](C#N)c1nnns1 259448099 573429194 /nfs/dbraw/zinc/42/91/94/573429194.db2.gz MUMHLXLOIVTWOL-RXMQYKEDSA-N 0 0 168.225 1.196 10 30 ADEERN C#CCC[C@H](NN)[C@@]1(C)CCCS1 133747646 573429198 /nfs/dbraw/zinc/42/91/98/573429198.db2.gz TZGBTPCOUDZMJH-VHSXEESVSA-N 0 0 198.335 1.517 10 30 ADEERN C=CCNC1=[NH+]C[C@@H](C)S1 238393186 573429212 /nfs/dbraw/zinc/42/92/12/573429212.db2.gz OVIPSJLNNRISNQ-ZCFIWIBFSA-N 0 0 156.254 1.253 10 30 ADEERN C=C[C@H](OC)[C@@H]1O[C@@H](O)C(C)=C[C@@H]1C 144144371 573429239 /nfs/dbraw/zinc/42/92/39/573429239.db2.gz TVBPXIWCELZBSL-CPOMMVLXSA-N 0 0 198.262 1.487 10 30 ADEERN N#C[C@]1(c2ccncc2)CCCN1 258496547 573429312 /nfs/dbraw/zinc/42/93/12/573429312.db2.gz ARZANTRNPKFADD-JTQLQIEISA-N 0 0 173.219 1.184 10 30 ADEERN COc1cnc(C(F)F)c(C#N)c1N 238393112 573429327 /nfs/dbraw/zinc/42/93/27/573429327.db2.gz SPRJQXDEUGWFMX-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN C[C@H](C=O)CC(C)(C)C=O 238393260 573429336 /nfs/dbraw/zinc/42/93/36/573429336.db2.gz DEWDNJBLBUQYAT-ZETCQYMHSA-N 0 0 142.198 1.437 10 30 ADEERN C#CCC[C@H](NN)c1cncc(F)c1 133748068 573429448 /nfs/dbraw/zinc/42/94/48/573429448.db2.gz DVIOUAZJWYPWHN-JTQLQIEISA-N 0 0 193.225 1.139 10 30 ADEERN C=CC[C@@H](SC)C(C)=O 238393167 573429691 /nfs/dbraw/zinc/42/96/91/573429691.db2.gz XRGTXTPKGJWCBD-SSDOTTSWSA-N 0 0 144.239 1.883 10 30 ADEERN CC(C)[C@H](C#N)c1nnns1 259448103 573429495 /nfs/dbraw/zinc/42/94/95/573429495.db2.gz MUMHLXLOIVTWOL-YFKPBYRVSA-N 0 0 168.225 1.196 10 30 ADEERN C[C@@H](CC=O)c1ccc(O)cc1C=O 258030228 573429527 /nfs/dbraw/zinc/42/95/27/573429527.db2.gz IXBDYMCLYPCODU-QMMMGPOBSA-N 0 0 192.214 1.897 10 30 ADEERN Oc1ccccc1CCS 118830440 573429553 /nfs/dbraw/zinc/42/95/53/573429553.db2.gz QZEXIPKQLGQJCY-UHFFFAOYSA-N 0 0 154.234 1.865 10 30 ADEERN CCc1nc(C#N)c2ccc(N)cn12 258649987 573429617 /nfs/dbraw/zinc/42/96/17/573429617.db2.gz RPIMSPAGUOWMMJ-UHFFFAOYSA-N 0 0 186.218 1.351 10 30 ADEERN C=C(CCO)[C@@H]1CCCCO1 258028940 573429652 /nfs/dbraw/zinc/42/96/52/573429652.db2.gz BYHVHRMRIGKTAY-VIFPVBQESA-N 0 0 156.225 1.494 10 30 ADEERN C=CC(=O)C(OCC)OCC 86452757 573429672 /nfs/dbraw/zinc/42/96/72/573429672.db2.gz GGZUJCARLFJMBF-UHFFFAOYSA-N 0 0 158.197 1.141 10 30 ADEERN C[C@@H](O)CSCCCS 238393566 573429674 /nfs/dbraw/zinc/42/96/74/573429674.db2.gz CEPRONBAYSEALR-ZCFIWIBFSA-N 0 0 166.311 1.420 10 30 ADEERN C=C[C@@H](SC)[C@@H](O)/C=C/C 238392986 573429682 /nfs/dbraw/zinc/42/96/82/573429682.db2.gz AUXSFEJPVNFAJM-VJYOWIMYSA-N 0 0 158.266 1.841 10 30 ADEERN C#CCC[C@@H](Cc1ccsc1)NN 133737257 573433673 /nfs/dbraw/zinc/43/36/73/573433673.db2.gz JKBUVFMMSNHFBD-JTQLQIEISA-N 0 0 194.303 1.536 10 30 ADEERN C#CCC[C@@H](NN)c1ccc(C)o1 133722701 573433685 /nfs/dbraw/zinc/43/36/85/573433685.db2.gz IFXQPHJRVVATLT-SECBINFHSA-N 0 0 178.235 1.506 10 30 ADEERN COc1ccc2c(c1)[C@H](C=O)C2 258650059 573431614 /nfs/dbraw/zinc/43/16/14/573431614.db2.gz ZMTLGXYPGHJKBO-QMMMGPOBSA-N 0 0 162.188 1.534 10 30 ADEERN C#CCC[C@H](NN)c1cncc(C)c1 133740910 573431648 /nfs/dbraw/zinc/43/16/48/573431648.db2.gz ABNQTNMUHPKBRX-NSHDSACASA-N 0 0 189.262 1.308 10 30 ADEERN COC1=C[C@@H]2C[C@@H]3C=CC(=O)[C@@H]3[C@@H]12 238394132 573431793 /nfs/dbraw/zinc/43/17/93/573431793.db2.gz NJNMAURKJFKIPS-JRPBRRGXSA-N 0 0 176.215 1.538 10 30 ADEERN C=C1CCCC[C@H]1[C@@H](SC)C(N)=O 238394345 573431822 /nfs/dbraw/zinc/43/18/22/573431822.db2.gz JKYPZDIUEVQRIM-RKDXNWHRSA-N 0 0 199.319 1.950 10 30 ADEERN CO[C@@H]1CC(=O)C(C)=C1C 238394279 573431830 /nfs/dbraw/zinc/43/18/30/573431830.db2.gz FCTHNLWSFFXSKS-MRVPVSSYSA-N 0 0 140.182 1.311 10 30 ADEERN COC(=O)c1ccc(N=[N+]=[N-])n1C 238393714 573431850 /nfs/dbraw/zinc/43/18/50/573431850.db2.gz DAIXVICYLVIMRW-UHFFFAOYSA-N 0 0 180.167 1.754 10 30 ADEERN C#CCC[C@H](NN)[C@@H](C)CCC 133722135 573433712 /nfs/dbraw/zinc/43/37/12/573433712.db2.gz ATACCUCQPILXMV-UWVGGRQHSA-N 0 0 168.284 1.668 10 30 ADEERN C#CC[C@@H](C)NC(=O)C[C@H](C)COC 130032658 573431963 /nfs/dbraw/zinc/43/19/63/573431963.db2.gz BHLDAKKDSZGOFD-VHSXEESVSA-N 0 0 197.278 1.187 10 30 ADEERN C=C[C@@H](O)c1cccc(OC)c1O 238394497 573431980 /nfs/dbraw/zinc/43/19/80/573431980.db2.gz RKXUHUJXYNIAFY-MRVPVSSYSA-N 0 0 180.203 1.620 10 30 ADEERN CC(=O)/C=C/[C@H](C)C[C@@H](C)O 238394596 573431998 /nfs/dbraw/zinc/43/19/98/573431998.db2.gz MMMDUOLRADKHGR-HXOXMVQHSA-N 0 0 156.225 1.539 10 30 ADEERN Cc1cccc2nc(C3(C#N)CC3)nn12 259449244 573432060 /nfs/dbraw/zinc/43/20/60/573432060.db2.gz KLMVXJOKYXORDQ-UHFFFAOYSA-N 0 0 198.229 1.593 10 30 ADEERN C#CCONCc1ccc(C)c(C)c1 308581665 573432074 /nfs/dbraw/zinc/43/20/74/573432074.db2.gz PMMOUGSBUFVXLP-UHFFFAOYSA-N 0 0 189.258 1.958 10 30 ADEERN COc1cccc([C@H]([NH3+])S)c1 259448128 573432082 /nfs/dbraw/zinc/43/20/82/573432082.db2.gz NYEMOJVJYUFACY-MRVPVSSYSA-N 0 0 169.249 1.582 10 30 ADEERN Cc1cc(C)c(CCON)cc1C#N 258030288 573432099 /nfs/dbraw/zinc/43/20/99/573432099.db2.gz IYWGEAREZBMQKY-UHFFFAOYSA-N 0 0 190.246 1.608 10 30 ADEERN C[C@@H](C[C@@H]1CCCC1=O)C(=O)C#N 238393768 573432105 /nfs/dbraw/zinc/43/21/05/573432105.db2.gz OUQSRUYYMDKNKE-YUMQZZPRSA-N 0 0 179.219 1.474 10 30 ADEERN C#C[C@@H](O)c1cccc(OC)c1O 238394271 573432165 /nfs/dbraw/zinc/43/21/65/573432165.db2.gz JQOKRTBPPCRNNE-MRVPVSSYSA-N 0 0 178.187 1.067 10 30 ADEERN CO[C@H]1C=C(C=C(C)C)C(=O)C1 238394312 573432194 /nfs/dbraw/zinc/43/21/94/573432194.db2.gz AHGQIKPDQIRUQB-VIFPVBQESA-N 0 0 166.220 1.867 10 30 ADEERN C=C[C@@H](O)CCCC(OC)OC 215207194 573432265 /nfs/dbraw/zinc/43/22/65/573432265.db2.gz JJQOHPQEODIVEK-MRVPVSSYSA-N 0 0 174.240 1.323 10 30 ADEERN C[C@H](C#N)C[C@@H]1CCCC1=O 238393749 573432349 /nfs/dbraw/zinc/43/23/49/573432349.db2.gz KMBJTFPMDWRIOE-YUMQZZPRSA-N 0 0 151.209 1.905 10 30 ADEERN N#C[C@@H]1NCCc2cc(F)ccc21 259611470 573432357 /nfs/dbraw/zinc/43/23/57/573432357.db2.gz HIVULKOWIVAPQL-JTQLQIEISA-N 0 0 176.194 1.536 10 30 ADEERN N#CC1(NC=O)CCCCCCC1 83146344 573432397 /nfs/dbraw/zinc/43/23/97/573432397.db2.gz SAXWNSLIRFXMPR-UHFFFAOYSA-N 0 0 180.251 1.739 10 30 ADEERN COC(=O)c1cc(O)c(C#N)cc1C 118880089 573432401 /nfs/dbraw/zinc/43/24/01/573432401.db2.gz CBDAVKKXLOUZNM-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN Cn1cnc2ccc(CCC=O)cc21 258030291 573432447 /nfs/dbraw/zinc/43/24/47/573432447.db2.gz IYWGXZSZPCGGKY-UHFFFAOYSA-N 0 0 188.230 1.705 10 30 ADEERN CO[C@@H]1C=CC[C@H](C)[C@@H]1C=O 238393739 573432480 /nfs/dbraw/zinc/43/24/80/573432480.db2.gz VJXSJBOKYWOMAG-XHNCKOQMSA-N 0 0 154.209 1.413 10 30 ADEERN CC(C)(C)n1nc(C#N)c2c1COC2 257812259 573432502 /nfs/dbraw/zinc/43/25/02/573432502.db2.gz BPOIHWPBYIKVSA-UHFFFAOYSA-N 0 0 191.234 1.540 10 30 ADEERN C[C@H](C=O)C[C@@H]1O[C@@H](C)C=CC1=O 238394685 573432513 /nfs/dbraw/zinc/43/25/13/573432513.db2.gz ILHJKUNJLXHVQL-NRPADANISA-N 0 0 182.219 1.124 10 30 ADEERN N#C[C@@]1(c2ccncc2)CCCN1 258496548 573432525 /nfs/dbraw/zinc/43/25/25/573432525.db2.gz ARZANTRNPKFADD-SNVBAGLBSA-N 0 0 173.219 1.184 10 30 ADEERN CCN(Cc1ccnc(C#N)c1)OC 308581653 573432561 /nfs/dbraw/zinc/43/25/61/573432561.db2.gz PMJXNHDIKSVUKL-UHFFFAOYSA-N 0 0 191.234 1.337 10 30 ADEERN O=C[C@@H](O)CCc1ccc(Cl)cc1 257812463 573432566 /nfs/dbraw/zinc/43/25/66/573432566.db2.gz AKSLYXZJXIAFLJ-JTQLQIEISA-N 0 0 198.649 1.832 10 30 ADEERN C=C(C)C1=C[C@H](OC)CC1=O 238394250 573432569 /nfs/dbraw/zinc/43/25/69/573432569.db2.gz VJBFOUHXZLUUQO-ZETCQYMHSA-N 0 0 152.193 1.477 10 30 ADEERN C[C@H](C#N)CN1CC=CC1 118879271 573432687 /nfs/dbraw/zinc/43/26/87/573432687.db2.gz BUOACVQFWVPMFJ-MRVPVSSYSA-N 0 0 136.198 1.018 10 30 ADEERN CO[C@H](C=O)Cc1ccccc1F 257811989 573432704 /nfs/dbraw/zinc/43/27/04/573432704.db2.gz BIUURTCRQGYUIF-VIFPVBQESA-N 0 0 182.194 1.582 10 30 ADEERN COc1c(C)cc(C#N)cc1O 258030853 573432744 /nfs/dbraw/zinc/43/27/44/573432744.db2.gz OZENJHSKQLEESM-UHFFFAOYSA-N 0 0 163.176 1.581 10 30 ADEERN C#CCC[C@@H](C[C@@H](C)CC)NN 133718981 573432864 /nfs/dbraw/zinc/43/28/64/573432864.db2.gz CQXTWFHISRHMRH-UWVGGRQHSA-N 0 0 168.284 1.668 10 30 ADEERN C#CCC[C@@H](NN)[C@@H](C)CCC 133721790 573432877 /nfs/dbraw/zinc/43/28/77/573432877.db2.gz ATACCUCQPILXMV-VHSXEESVSA-N 0 0 168.284 1.668 10 30 ADEERN N#Cc1ccccc1NC1=NCCC1 86454436 573432914 /nfs/dbraw/zinc/43/29/14/573432914.db2.gz VWPNAMDNXBNWNY-UHFFFAOYSA-N 0 0 185.230 1.972 10 30 ADEERN C#CCC[C@H](CC[C@H](C)OC)NN 133717150 573433013 /nfs/dbraw/zinc/43/30/13/573433013.db2.gz XZWVGKIVIMXQPC-VHSXEESVSA-N 0 0 184.283 1.047 10 30 ADEERN C#CCC[C@H](CC1CCCC1)NN 133720576 573433048 /nfs/dbraw/zinc/43/30/48/573433048.db2.gz FCMVRIPIKWMFNE-LLVKDONJSA-N 0 0 180.295 1.812 10 30 ADEERN CC(C)n1nc2c(c1C#N)CN(C)C2 257811833 573433158 /nfs/dbraw/zinc/43/31/58/573433158.db2.gz BJQDBYOBTXOIBZ-UHFFFAOYSA-N 0 0 190.250 1.281 10 30 ADEERN C#CCONCCOc1ccccc1 308580906 573433214 /nfs/dbraw/zinc/43/32/14/573433214.db2.gz PESCUIQSGIQDOG-UHFFFAOYSA-N 0 0 191.230 1.220 10 30 ADEERN C=C(CC=O)C[C@H]1CCOC1 258031433 573433453 /nfs/dbraw/zinc/43/34/53/573433453.db2.gz CCWLKGFBMJYNAR-SECBINFHSA-N 0 0 154.209 1.558 10 30 ADEERN C#CCC[C@@H](CC1CCCC1)NN 133720345 573433490 /nfs/dbraw/zinc/43/34/90/573433490.db2.gz FCMVRIPIKWMFNE-NSHDSACASA-N 0 0 180.295 1.812 10 30 ADEERN Cc1cc(F)cc([C@@H](O)C=O)c1 118885008 573433508 /nfs/dbraw/zinc/43/35/08/573433508.db2.gz SYOWBOUMJSDIOB-VIFPVBQESA-N 0 0 168.167 1.366 10 30 ADEERN C=CC[C@H](O)C#Cc1ccccc1 34412182 573433509 /nfs/dbraw/zinc/43/35/09/573433509.db2.gz CILNGWJMYOIGHM-LBPRGKRZSA-N 0 0 172.227 1.975 10 30 ADEERN CC(=O)C1=CN(C(C)=O)C=C[C@@H]1C 144197032 573433571 /nfs/dbraw/zinc/43/35/71/573433571.db2.gz JDYLLYFCLHIRGL-ZETCQYMHSA-N 0 0 179.219 1.471 10 30 ADEERN C#CCC[C@H](NN)c1coc(C)c1 133716527 573433635 /nfs/dbraw/zinc/43/36/35/573433635.db2.gz BIEKDTPBOPYIMQ-JTQLQIEISA-N 0 0 178.235 1.506 10 30 ADEERN C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)O 238394734 573433641 /nfs/dbraw/zinc/43/36/41/573433641.db2.gz GYPVPSAMCZUXTM-XCBNKYQSSA-N 0 0 168.236 1.539 10 30 ADEERN CC1([C@H](O)[C@@]2(C#N)CCOC2)CCC1 686131267 573433747 /nfs/dbraw/zinc/43/37/47/573433747.db2.gz RBWJKPAISHGNRW-GXSJLCMTSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@@H]1C(=O)[C@@](Cl)(C#N)C1(C)C 238394028 573433767 /nfs/dbraw/zinc/43/37/67/573433767.db2.gz FGQUCVYRIVCMKJ-XRGYYRRGSA-N 0 0 171.627 1.733 10 30 ADEERN C#CCC[C@@H](NN)c1ccc(CC)o1 133727829 573433786 /nfs/dbraw/zinc/43/37/86/573433786.db2.gz PIZYTKOFNMYYJR-SNVBAGLBSA-N 0 0 192.262 1.760 10 30 ADEERN C=C1CCCC[C@@H]1[C@@H](SC)C(N)=O 238394523 573433802 /nfs/dbraw/zinc/43/38/02/573433802.db2.gz JKYPZDIUEVQRIM-DTWKUNHWSA-N 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WRQIKVXUZYNJFZ-UHFFFAOYSA-N 0 0 166.224 1.349 10 30 ADEERN CO[C@H]1C=C(C(C)=O)CC1 238396941 573441575 /nfs/dbraw/zinc/44/15/75/573441575.db2.gz VAQKUKOLHQNOOB-MRVPVSSYSA-N 0 0 140.182 1.311 10 30 ADEERN C=C(CC=O)C[C@@H]1CCOC1 258031434 573434952 /nfs/dbraw/zinc/43/49/52/573434952.db2.gz CCWLKGFBMJYNAR-VIFPVBQESA-N 0 0 154.209 1.558 10 30 ADEERN CO[C@H](C=O)Cc1cccc(C)c1 257813140 573436187 /nfs/dbraw/zinc/43/61/87/573436187.db2.gz BYIWCQPHKZFELW-NSHDSACASA-N 0 0 178.231 1.751 10 30 ADEERN CC(C)(C)NC(=O)ON1CCCC1 144297252 573434977 /nfs/dbraw/zinc/43/49/77/573434977.db2.gz OTLBJFIVOWJWMM-UHFFFAOYSA-N 0 0 186.255 1.522 10 30 ADEERN CC1CCC(C#N)(NC=O)CC1 83146336 573435003 /nfs/dbraw/zinc/43/50/03/573435003.db2.gz OFEJOKDPPGTXHD-UHFFFAOYSA-N 0 0 166.224 1.205 10 30 ADEERN C=CCC[C@H](O)C#CC(=O)OCC=C 308580961 573435049 /nfs/dbraw/zinc/43/50/49/573435049.db2.gz JTBXYPZYMMTIIU-JTQLQIEISA-N 0 0 194.230 1.046 10 30 ADEERN N#CCc1cccc(C2(CO)CC2)c1 259448440 573436147 /nfs/dbraw/zinc/43/61/47/573436147.db2.gz PMYCABLLEDDHOG-UHFFFAOYSA-N 0 0 187.242 1.777 10 30 ADEERN C#CCC[C@@H](NN)c1sccc1C 133736056 573435148 /nfs/dbraw/zinc/43/51/48/573435148.db2.gz QKZIJSCUJQYYGJ-SECBINFHSA-N 0 0 194.303 1.974 10 30 ADEERN C=C1C[C@H](C(C)=O)[C@H](OC)C1 238394174 573435230 /nfs/dbraw/zinc/43/52/30/573435230.db2.gz JLQFTIJDAQWANK-RKDXNWHRSA-N 0 0 154.209 1.557 10 30 ADEERN C#CCC[C@@H](NN)[C@H](C)CCC 133721595 573435289 /nfs/dbraw/zinc/43/52/89/573435289.db2.gz ATACCUCQPILXMV-NXEZZACHSA-N 0 0 168.284 1.668 10 30 ADEERN C#CCC[C@H](NN)c1sccc1C 133736276 573435306 /nfs/dbraw/zinc/43/53/06/573435306.db2.gz QKZIJSCUJQYYGJ-VIFPVBQESA-N 0 0 194.303 1.974 10 30 ADEERN C[C@@H](O)c1cc2c(o1)C(=O)C=CC2=O 238394866 573435380 /nfs/dbraw/zinc/43/53/80/573435380.db2.gz LSTAGEJPWDNRNG-RXMQYKEDSA-N 0 0 192.170 1.268 10 30 ADEERN C#CCONCc1cc(F)cc(F)c1 308581802 573435452 /nfs/dbraw/zinc/43/54/52/573435452.db2.gz PPAVSABTVUGRRS-UHFFFAOYSA-N 0 0 197.184 1.619 10 30 ADEERN C#CCC[C@@H](CC[C@H](C)OC)NN 133717524 573435534 /nfs/dbraw/zinc/43/55/34/573435534.db2.gz XZWVGKIVIMXQPC-UWVGGRQHSA-N 0 0 184.283 1.047 10 30 ADEERN CO[C@@H]1CC(=O)C[C@@H](C)[C@@]1(C)C=O 238394567 573435573 /nfs/dbraw/zinc/43/55/73/573435573.db2.gz QGCJJZFSWBHDBW-SZEHBUNVSA-N 0 0 184.235 1.206 10 30 ADEERN COc1cccc(/C=C/C(C)=O)n1 144200406 573435592 /nfs/dbraw/zinc/43/55/92/573435592.db2.gz AKNXUIPMSQGJKT-VOTSOKGWSA-N 0 0 177.203 1.692 10 30 ADEERN C=C[C@H](O)CCCC(OC)OC 215207242 573435607 /nfs/dbraw/zinc/43/56/07/573435607.db2.gz JJQOHPQEODIVEK-QMMMGPOBSA-N 0 0 174.240 1.323 10 30 ADEERN COc1ccc2c(c1C#N)CCC2=O 238394429 573435623 /nfs/dbraw/zinc/43/56/23/573435623.db2.gz QPMVZPMQMRZDHH-UHFFFAOYSA-N 0 0 187.198 1.696 10 30 ADEERN C=C(C)[C@H]([NH2+]CC)c1cncn1C 126208197 573435654 /nfs/dbraw/zinc/43/56/54/573435654.db2.gz ORIONGXIVQTCOH-JTQLQIEISA-N 0 0 179.267 1.647 10 30 ADEERN Cc1ccc2c(c1)C[C@@](O)(C=O)CC2 257813015 573435671 /nfs/dbraw/zinc/43/56/71/573435671.db2.gz CAFWMIRQLAGWHZ-GFCCVEGCSA-N 0 0 190.242 1.414 10 30 ADEERN COc1cc2c(c(C)c1C#N)[C@H](O)C2 238394342 573435673 /nfs/dbraw/zinc/43/56/73/573435673.db2.gz PSVTWHYWAIZKJS-SECBINFHSA-N 0 0 189.214 1.465 10 30 ADEERN CC[C@H](CC#N)N1CC=CC1 118879301 573435679 /nfs/dbraw/zinc/43/56/79/573435679.db2.gz VUGCVRWDWBNTEG-SECBINFHSA-N 0 0 150.225 1.550 10 30 ADEERN C=C[C@H](N[C@@H]1C[C@@H]1C1CC1)C(=O)OC 308582202 573437563 /nfs/dbraw/zinc/43/75/63/573437563.db2.gz GYAABKYUGIAUSJ-KXUCPTDWSA-N 0 0 195.262 1.102 10 30 ADEERN C[C@@H]1C(=O)[C@](Cl)(C#N)C1(C)C 238394368 573435789 /nfs/dbraw/zinc/43/57/89/573435789.db2.gz FGQUCVYRIVCMKJ-SVGQVSJJSA-N 0 0 171.627 1.733 10 30 ADEERN C#Cc1cc2c(cc1[C@@H](C)O)OCO2 238394774 573435811 /nfs/dbraw/zinc/43/58/11/573435811.db2.gz LCRXWHPODRAKML-SSDOTTSWSA-N 0 0 190.198 1.450 10 30 ADEERN Cc1ccc2c(c1)C[C@](O)(C=O)CC2 257813016 573435814 /nfs/dbraw/zinc/43/58/14/573435814.db2.gz CAFWMIRQLAGWHZ-LBPRGKRZSA-N 0 0 190.242 1.414 10 30 ADEERN C[C@@H](CC#N)C[C@@H](C)O 238394011 573435828 /nfs/dbraw/zinc/43/58/28/573435828.db2.gz REUUWVHKNDXLPB-NKWVEPMBSA-N 0 0 127.187 1.307 10 30 ADEERN CN[C@@H](CC#N)c1ccccn1 259102915 573435949 /nfs/dbraw/zinc/43/59/49/573435949.db2.gz ALAWUHROADYKFI-QMMMGPOBSA-N 0 0 161.208 1.256 10 30 ADEERN CO[C@H](C=O)CCc1ccc(F)cc1 257813025 573435979 /nfs/dbraw/zinc/43/59/79/573435979.db2.gz CANNVPPPHPBGBR-NSHDSACASA-N 0 0 196.221 1.972 10 30 ADEERN CC#CCC[C@H](O)[C@H]1C[C@@H]1OC 689953757 573436043 /nfs/dbraw/zinc/43/60/43/573436043.db2.gz KDMRCKHZOCGHOP-UTLUCORTSA-N 0 0 168.236 1.186 10 30 ADEERN Cc1ccc([C@H]2O[C@@]2(C)C(N)=O)cc1 210283937 573436053 /nfs/dbraw/zinc/43/60/53/573436053.db2.gz DYKBBXGCWHCKGV-MWLCHTKSSA-N 0 0 191.230 1.310 10 30 ADEERN C=C[C@H](N[C@H]1C[C@H]1C1CC1)C(=O)OC 308582201 573436073 /nfs/dbraw/zinc/43/60/73/573436073.db2.gz GYAABKYUGIAUSJ-GUBZILKMSA-N 0 0 195.262 1.102 10 30 ADEERN CC(=O)O[C@@H](C#N)c1ccoc1 144209914 573436078 /nfs/dbraw/zinc/43/60/78/573436078.db2.gz SUSKDJSWPGMCBA-QMMMGPOBSA-N 0 0 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C[C@@H](C1CCC1)N1C[C@H](C#N)CC1=O 124368142 573441401 /nfs/dbraw/zinc/44/14/01/573441401.db2.gz DACZPDDIBSSZJN-IUCAKERBSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@@H](CC(F)(F)F)[C@@H](N)C#N 238396678 573441415 /nfs/dbraw/zinc/44/14/15/573441415.db2.gz XWNGXQICCAIGCS-WHFBIAKZSA-N 0 0 166.146 1.426 10 30 ADEERN N#Cc1cc([C@H](O)c2ccccc2)[nH]n1 259450562 573441424 /nfs/dbraw/zinc/44/14/24/573441424.db2.gz KVVNXHRRXICBNT-LLVKDONJSA-N 0 0 199.213 1.363 10 30 ADEERN CO[C@@H]1CCC=CC(=O)C1 238397207 573441456 /nfs/dbraw/zinc/44/14/56/573441456.db2.gz HCUYLQAOEJYTAA-MRVPVSSYSA-N 0 0 140.182 1.311 10 30 ADEERN O=C[C@H](O)[C@H]1CCCc2cccnc21 118896999 573441473 /nfs/dbraw/zinc/44/14/73/573441473.db2.gz FESIGCQNZIEXIL-ZJUUUORDSA-N 0 0 191.230 1.061 10 30 ADEERN CC[C@H](O)C#Cc1cccc(C)n1 34408273 573441493 /nfs/dbraw/zinc/44/14/93/573441493.db2.gz YQCHRCOCTRJTIA-NSHDSACASA-N 0 0 175.231 1.512 10 30 ADEERN C[C@@H]1CC2=CC(=O)CC[C@]2(C)C1=O 238396888 573441545 /nfs/dbraw/zinc/44/15/45/573441545.db2.gz KFRJUAAQELRFEK-HQJQHLMTSA-N 0 0 178.231 1.891 10 30 ADEERN COC[C@@H](CC(C)C)[NH2+][C@H](C)CC#N 308586258 573444137 /nfs/dbraw/zinc/44/41/37/573444137.db2.gz IMNWSMSAZYTOMT-GHMZBOCLSA-N 0 0 198.310 1.939 10 30 ADEERN COc1cccc2c1C[C@@H](C=O)CO2 238397862 573443017 /nfs/dbraw/zinc/44/30/17/573443017.db2.gz ZEEDHZRRCSVRAJ-QMMMGPOBSA-N 0 0 192.214 1.445 10 30 ADEERN COCC#Cc1ccc(O)cc1 238396530 573442385 /nfs/dbraw/zinc/44/23/85/573442385.db2.gz MRHHHIWVKLMIAF-UHFFFAOYSA-N 0 0 162.188 1.390 10 30 ADEERN C[C@@H]1CC(=CO)C(=O)C2(C1)OCCO2 238396814 573442444 /nfs/dbraw/zinc/44/24/44/573442444.db2.gz WAMIJBSTLZEFAU-UQBZRGDZSA-N 0 0 198.218 1.170 10 30 ADEERN C=C(C(=O)OC)[C@@H]1CCCSC1 258346451 573442450 /nfs/dbraw/zinc/44/24/50/573442450.db2.gz YCYXJJAZXJOFOI-MRVPVSSYSA-N 0 0 186.276 1.859 10 30 ADEERN C=C(CC(=O)[O-])C[C@H]1CCC[NH2+]1 258023449 573442642 /nfs/dbraw/zinc/44/26/42/573442642.db2.gz BRPHFQMENZMWTK-MRVPVSSYSA-N 0 0 169.224 1.159 10 30 ADEERN C#CC[C@@H](C)[NH2+][C@@H](CCCC)C(N)=O 308585913 573442666 /nfs/dbraw/zinc/44/26/66/573442666.db2.gz IHICBKJDDNUNLA-ZJUUUORDSA-N 0 0 196.294 1.032 10 30 ADEERN C[C@H](C#N)OCCOc1cccnc1 308587321 573442683 /nfs/dbraw/zinc/44/26/83/573442683.db2.gz MXOCOWQGNZCRPX-SECBINFHSA-N 0 0 192.218 1.389 10 30 ADEERN C#CCOC(=O)/C=C/c1nccs1 308390640 573442690 /nfs/dbraw/zinc/44/26/90/573442690.db2.gz YASVFFYEIHBUBI-ONEGZZNKSA-N 0 0 193.227 1.333 10 30 ADEERN C=C[C@H]1CCC(=O)[C@H]1SC 238396881 573442694 /nfs/dbraw/zinc/44/26/94/573442694.db2.gz VTHDCMQEQKBXDQ-XPUUQOCRSA-N 0 0 156.250 1.883 10 30 ADEERN COc1ccc2c(c1C#N)C(=O)CC2 238397383 573442722 /nfs/dbraw/zinc/44/27/22/573442722.db2.gz GPSFVGLZIXRGBI-UHFFFAOYSA-N 0 0 187.198 1.696 10 30 ADEERN CC[C@@H](C#N)NCC1CC(F)(F)C1 308390078 573442749 /nfs/dbraw/zinc/44/27/49/573442749.db2.gz ZBHPTOVDBYBSRX-QMMMGPOBSA-N 0 0 188.221 1.923 10 30 ADEERN C[C@@H]1CCCC[C@@]12C(=O)C=CNC2=O 238397514 573442766 /nfs/dbraw/zinc/44/27/66/573442766.db2.gz PPDIEJWCRQKHLB-KCJUWKMLSA-N 0 0 193.246 1.396 10 30 ADEERN COCCc1cccc(C#N)c1 259448734 573442788 /nfs/dbraw/zinc/44/27/88/573442788.db2.gz PRGNFIZAPSJQEO-UHFFFAOYSA-N 0 0 161.204 1.747 10 30 ADEERN COc1cnc(C(F)F)c(N)c1C#N 238397143 573442848 /nfs/dbraw/zinc/44/28/48/573442848.db2.gz BDKCFXZEELGZSW-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN COc1cccc2c1C[C@H](C=O)CO2 238397737 573442920 /nfs/dbraw/zinc/44/29/20/573442920.db2.gz ZEEDHZRRCSVRAJ-MRVPVSSYSA-N 0 0 192.214 1.445 10 30 ADEERN C=C[C@H](CO)[C@H](C)[C@H](C)[C@@H](C=C)CO 308586516 573442921 /nfs/dbraw/zinc/44/29/21/573442921.db2.gz MOUJUSNWRWURGL-BKUVIOGVSA-N 0 0 198.306 1.848 10 30 ADEERN CC[C@@H](C#N)C(=O)Nc1ccc[nH]1 258655151 573442926 /nfs/dbraw/zinc/44/29/26/573442926.db2.gz BCNDIANCCDEONI-ZETCQYMHSA-N 0 0 177.207 1.503 10 30 ADEERN C[C@@H]1CC2=CC(=O)CC[C@@]2(C)C1=O 238396871 573442947 /nfs/dbraw/zinc/44/29/47/573442947.db2.gz KFRJUAAQELRFEK-RDDDGLTNSA-N 0 0 178.231 1.891 10 30 ADEERN C#CCONCc1ccn(CCC)c1 308586745 573442957 /nfs/dbraw/zinc/44/29/57/573442957.db2.gz SFRJIHXMHHRGGH-UHFFFAOYSA-N 0 0 192.262 1.553 10 30 ADEERN CC[C@H](C)[C@H](C#N)NC(=O)C(C)C 259450691 573443006 /nfs/dbraw/zinc/44/30/06/573443006.db2.gz PTCMPFMUHFNRRD-IUCAKERBSA-N 0 0 182.267 1.697 10 30 ADEERN C[C@H]1Cc2cccc(CC=O)c2N1 258022489 573443690 /nfs/dbraw/zinc/44/36/90/573443690.db2.gz JQCGEHXTLZXVQZ-QMMMGPOBSA-N 0 0 175.231 1.785 10 30 ADEERN COc1cc2c(cc1CC=O)OCO2 238396492 573443693 /nfs/dbraw/zinc/44/36/93/573443693.db2.gz FSKDDRAZWSFRIR-UHFFFAOYSA-N 0 0 194.186 1.165 10 30 ADEERN C=C(CCC=O)COC 238397191 573443777 /nfs/dbraw/zinc/44/37/77/573443777.db2.gz NFARUSQKJUFHQQ-UHFFFAOYSA-N 0 0 128.171 1.168 10 30 ADEERN COCC#Cc1ccccc1C 238396803 573443852 /nfs/dbraw/zinc/44/38/52/573443852.db2.gz UUYKEBUCKDFJFO-UHFFFAOYSA-N 0 0 160.216 1.993 10 30 ADEERN Cc1[nH]cnc1-c1noc(C#N)c1C 259450726 573443890 /nfs/dbraw/zinc/44/38/90/573443890.db2.gz KZLCAHWQMMDZAG-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN COC/C(C)=C/C#C/C(C)=C/CO 238397023 573443903 /nfs/dbraw/zinc/44/39/03/573443903.db2.gz YERXEKKFLVKUPI-NXAIOARDSA-N 0 0 180.247 1.521 10 30 ADEERN CCC1=CC(=O)C(=O)C=C1 144251337 573443906 /nfs/dbraw/zinc/44/39/06/573443906.db2.gz VTONRFKGFXPQHL-UHFFFAOYSA-N 0 0 136.150 1.031 10 30 ADEERN COCC#Cc1ccccc1OC 238396971 573443961 /nfs/dbraw/zinc/44/39/61/573443961.db2.gz UMTOCUMFPAEVAL-UHFFFAOYSA-N 0 0 176.215 1.693 10 30 ADEERN COCC#Cc1cccc(O)c1 238396717 573443975 /nfs/dbraw/zinc/44/39/75/573443975.db2.gz KWOOLFOMNKZFIO-UHFFFAOYSA-N 0 0 162.188 1.390 10 30 ADEERN CO[C@@H]1CCC/C=C/C(=O)C1 238397130 573443977 /nfs/dbraw/zinc/44/39/77/573443977.db2.gz LIFMNJLHIFGJKP-HYYFJVDXSA-N 0 0 154.209 1.701 10 30 ADEERN COc1cc(C)c([C@@H](N)C=O)cc1C 259449454 573443991 /nfs/dbraw/zinc/44/39/91/573443991.db2.gz QKHCQZABWIPDHS-JTQLQIEISA-N 0 0 193.246 1.511 10 30 ADEERN COCC#Cc1cccc(OC)c1 238396743 573444031 /nfs/dbraw/zinc/44/40/31/573444031.db2.gz IQZXYEKCHTVJII-UHFFFAOYSA-N 0 0 176.215 1.693 10 30 ADEERN COc1cc(CC=O)ccc1C 238396638 573444070 /nfs/dbraw/zinc/44/40/70/573444070.db2.gz BQKGVXOLUUTAIJ-UHFFFAOYSA-N 0 0 164.204 1.745 10 30 ADEERN C[C@@H]1CC2=C(CCCC2=O)O1 238396700 573444090 /nfs/dbraw/zinc/44/40/90/573444090.db2.gz INXVJUGNOVNRPQ-ZCFIWIBFSA-N 0 0 152.193 1.802 10 30 ADEERN C#CCSCc1noc(COC)n1 308390147 573444126 /nfs/dbraw/zinc/44/41/26/573444126.db2.gz ZECPGTMQRCUSNP-UHFFFAOYSA-N 0 0 198.247 1.082 10 30 ADEERN C=C[C@@H](OC)C(C)(C)C=O 238397738 573444158 /nfs/dbraw/zinc/44/41/58/573444158.db2.gz CHFZTPQEAHZJJV-SSDOTTSWSA-N 0 0 142.198 1.413 10 30 ADEERN COc1c(F)ccc(C#N)c1O 258022341 573444215 /nfs/dbraw/zinc/44/42/15/573444215.db2.gz OHAWUHIPPIUHEI-UHFFFAOYSA-N 0 0 167.139 1.412 10 30 ADEERN CO[C@@H]1CCC(=O)[C@](C)(C#N)C1 238396911 573444234 /nfs/dbraw/zinc/44/42/34/573444234.db2.gz FAJDSLOBWWVAPH-APPZFPTMSA-N 0 0 167.208 1.284 10 30 ADEERN C[C@](O)(C=O)CCc1ccccc1F 257813707 573444235 /nfs/dbraw/zinc/44/42/35/573444235.db2.gz CIMWMEBNJPHHLX-LLVKDONJSA-N 0 0 196.221 1.708 10 30 ADEERN C[C@@H](C#N)NCCC1CCOCC1 258657054 573444249 /nfs/dbraw/zinc/44/42/49/573444249.db2.gz AOTCQGKGMXQGPJ-VIFPVBQESA-N 0 0 182.267 1.305 10 30 ADEERN CCCN(CC)c1ncncc1C#N 308587262 573444258 /nfs/dbraw/zinc/44/42/58/573444258.db2.gz MWNXRZHTIHELGX-UHFFFAOYSA-N 0 0 190.250 1.585 10 30 ADEERN C#C[C@](C)(CO)c1ccccc1 34448645 573444274 /nfs/dbraw/zinc/44/42/74/573444274.db2.gz DCMHUMBRKUDEOQ-LLVKDONJSA-N 0 0 160.216 1.570 10 30 ADEERN CO[C@@H]1CCC(=O)[C@@](C)(C#N)C1 238396807 573444336 /nfs/dbraw/zinc/44/43/36/573444336.db2.gz FAJDSLOBWWVAPH-VXNVDRBHSA-N 0 0 167.208 1.284 10 30 ADEERN COCC#Cc1cccc(C)c1 238396633 573444349 /nfs/dbraw/zinc/44/43/49/573444349.db2.gz JSPDQGLXZRBYTQ-UHFFFAOYSA-N 0 0 160.216 1.993 10 30 ADEERN C#Cc1nccc(Cl)c1OC 238396811 573444375 /nfs/dbraw/zinc/44/43/75/573444375.db2.gz CTHRAGUKWIEXCU-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN N#Cc1cc([C@@H](O)c2ccccc2)[nH]n1 259450564 573444419 /nfs/dbraw/zinc/44/44/19/573444419.db2.gz KVVNXHRRXICBNT-NSHDSACASA-N 0 0 199.213 1.363 10 30 ADEERN C=CC[C@H](O)[C@H]1CC(=O)O[C@H]1CC=C 308586067 573444441 /nfs/dbraw/zinc/44/44/41/573444441.db2.gz MGUGREFIKPVBLT-UTLUCORTSA-N 0 0 196.246 1.431 10 30 ADEERN C[C@@H]1N[C@@H](C#N)C[C@@H](CC#N)C1(C)C 238396937 573444494 /nfs/dbraw/zinc/44/44/94/573444494.db2.gz OYBXRBLOHVFNJT-IVZWLZJFSA-N 0 0 191.278 1.816 10 30 ADEERN C[C@@H]1CCCC[C@]1(O)C#CCC=O 238397101 573444538 /nfs/dbraw/zinc/44/45/38/573444538.db2.gz HWDDVTDZKZWNTN-MNOVXSKESA-N 0 0 180.247 1.520 10 30 ADEERN C=C[C@@H](OC)C(C)(C)C(C)=O 238397704 573444545 /nfs/dbraw/zinc/44/45/45/573444545.db2.gz SIIBBDPVLGCFIX-MRVPVSSYSA-N 0 0 156.225 1.803 10 30 ADEERN Cn1cc(CC#N)c2ncccc21 144218182 573444576 /nfs/dbraw/zinc/44/45/76/573444576.db2.gz UQGUNDBTHFUDAK-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN C=CCC1(CC=C)C[C@H](O)[C@@H](CO)O1 308587435 573444665 /nfs/dbraw/zinc/44/46/65/573444665.db2.gz MYGDWXZWQKWUPI-VHSXEESVSA-N 0 0 198.262 1.020 10 30 ADEERN C=CC[C@H](O)[C@H]1CC(=O)O[C@@H]1CC=C 308586064 573444786 /nfs/dbraw/zinc/44/47/86/573444786.db2.gz MGUGREFIKPVBLT-KXUCPTDWSA-N 0 0 196.246 1.431 10 30 ADEERN COC[C@H](CC(C)C)[NH2+][C@@H](C)CC#N 308586260 573444806 /nfs/dbraw/zinc/44/48/06/573444806.db2.gz IMNWSMSAZYTOMT-QWRGUYRKSA-N 0 0 198.310 1.939 10 30 ADEERN COc1cccc2c1C[C@@H](CC=O)C2 257816357 573448855 /nfs/dbraw/zinc/44/88/55/573448855.db2.gz DIZLABXMPMLCIS-VIFPVBQESA-N 0 0 190.242 1.999 10 30 ADEERN C/N=C/c1cc(OC)cc(OC)c1O 238405882 573449035 /nfs/dbraw/zinc/44/90/35/573449035.db2.gz CLSNNCAZRLSNOZ-IZZDOVSWSA-N 0 0 195.218 1.458 10 30 ADEERN N#CC(=O)NCc1ccc(F)cc1F 258656545 573446997 /nfs/dbraw/zinc/44/69/97/573446997.db2.gz HRPKUUDZWYIIHB-UHFFFAOYSA-N 0 0 196.156 1.105 10 30 ADEERN C[C@@](C#N)(COC1CCC1)NC1CC1 50521437 573447010 /nfs/dbraw/zinc/44/70/10/573447010.db2.gz PURQUXKGGNSDJW-LLVKDONJSA-N 0 0 194.278 1.590 10 30 ADEERN C[C@H](C#N)C[C@H]1CCCC1=O 238399061 573447025 /nfs/dbraw/zinc/44/70/25/573447025.db2.gz KMBJTFPMDWRIOE-JGVFFNPUSA-N 0 0 151.209 1.905 10 30 ADEERN Cc1ccc(C(=O)[C@H]2CO2)cc1C 259103668 573447034 /nfs/dbraw/zinc/44/70/34/573447034.db2.gz HQOGHYWZDITSJS-SNVBAGLBSA-N 0 0 176.215 1.885 10 30 ADEERN N#C[C@@H](COC1CCC1)NC1CC1 50521401 573447036 /nfs/dbraw/zinc/44/70/36/573447036.db2.gz CHOGMIHHSYNZJW-VIFPVBQESA-N 0 0 180.251 1.200 10 30 ADEERN CC(=O)[C@@](C)(C#N)C[C@](C)(O)C(C)C 308589025 573447086 /nfs/dbraw/zinc/44/70/86/573447086.db2.gz NMTGATORYNTFAP-MNOVXSKESA-N 0 0 197.278 1.902 10 30 ADEERN CC(=O)/C=C/[C@@H](C)C[C@@H](C)O 238398748 573447094 /nfs/dbraw/zinc/44/70/94/573447094.db2.gz MMMDUOLRADKHGR-JSRGBMGHSA-N 0 0 156.225 1.539 10 30 ADEERN C[C@](N)(C#N)CCCOC1CCC1 50521402 573447118 /nfs/dbraw/zinc/44/71/18/573447118.db2.gz CBYONIVAWSKDMD-SNVBAGLBSA-N 0 0 182.267 1.577 10 30 ADEERN Cc1cc(C)c2c(N)c(C#N)[nH]c2n1 259451899 573447219 /nfs/dbraw/zinc/44/72/19/573447219.db2.gz WOZFUUUYNKZCGX-UHFFFAOYSA-N 0 0 186.218 1.634 10 30 ADEERN COc1ccc([C@H](C#N)C=O)c(C)c1 238398548 573447240 /nfs/dbraw/zinc/44/72/40/573447240.db2.gz VPWPXDRZMMWSLH-SECBINFHSA-N 0 0 189.214 1.810 10 30 ADEERN CCc1ccc(C2(C=O)COC2)cc1 258657023 573447270 /nfs/dbraw/zinc/44/72/70/573447270.db2.gz DRDIEBYGRIKMDC-UHFFFAOYSA-N 0 0 190.242 1.716 10 30 ADEERN N#CC[C@@H]1CO[C@H]([C@H]2CCCS2)O1 258657424 573447378 /nfs/dbraw/zinc/44/73/78/573447378.db2.gz LZBQMIOTRBXCAG-HLTSFMKQSA-N 0 0 199.275 1.537 10 30 ADEERN C=CC[C@@H](C=C)CO 34598844 573447398 /nfs/dbraw/zinc/44/73/98/573447398.db2.gz XEYSEXKESYFZOD-SSDOTTSWSA-N 0 0 112.172 1.357 10 30 ADEERN N#Cc1oc2sncc2c1N 259449923 573447438 /nfs/dbraw/zinc/44/74/38/573447438.db2.gz WLIUHXUAHOXIGP-UHFFFAOYSA-N 0 0 165.177 1.343 10 30 ADEERN CNC=C(C)C(=O)c1ccccc1 223077710 573447444 /nfs/dbraw/zinc/44/74/44/573447444.db2.gz RGOWZJBTIQMICC-HJWRWDBZSA-N 0 0 175.231 1.993 10 30 ADEERN CSC#Cc1ccccc1N 238399284 573447473 /nfs/dbraw/zinc/44/74/73/573447473.db2.gz MRZCRPNXAGZPHA-UHFFFAOYSA-N 0 0 163.245 1.941 10 30 ADEERN CSC#C/C=C/[C@H](C)O 238399226 573447584 /nfs/dbraw/zinc/44/75/84/573447584.db2.gz GUQUUDNUMKNXJW-MZTFZBDOSA-N 0 0 142.223 1.247 10 30 ADEERN SCNc1ccc2c(c1)OCCO2 258661049 573450292 /nfs/dbraw/zinc/45/02/92/573450292.db2.gz NQQYZTNVSWZLTH-UHFFFAOYSA-N 0 0 197.259 1.757 10 30 ADEERN C=C(C)[C@@H](O)C[C@H](C)C=O 238398444 573447622 /nfs/dbraw/zinc/44/76/22/573447622.db2.gz GJRAJYGOTAEIHJ-YUMQZZPRSA-N 0 0 142.198 1.149 10 30 ADEERN C#CCC[C@@H]1COC(C)(C)O1 34478816 573447632 /nfs/dbraw/zinc/44/76/32/573447632.db2.gz IPIQICVKCCOZHS-MRVPVSSYSA-N 0 0 154.209 1.551 10 30 ADEERN CCN[C@@](C)(C#N)COC1CCC1 50521431 573447638 /nfs/dbraw/zinc/44/76/38/573447638.db2.gz IGYAZIAQXPTJMV-JTQLQIEISA-N 0 0 182.267 1.447 10 30 ADEERN C[C@@](N)(C#N)CCCOC1CCC1 50521403 573447647 /nfs/dbraw/zinc/44/76/47/573447647.db2.gz CBYONIVAWSKDMD-JTQLQIEISA-N 0 0 182.267 1.577 10 30 ADEERN O=CC#Cc1cnc2ccccc2c1 142672856 573447691 /nfs/dbraw/zinc/44/76/91/573447691.db2.gz LQUCZTORFQJBOI-UHFFFAOYSA-N 0 0 181.194 1.785 10 30 ADEERN CCCN[C@@](C)(C#N)COC1CCC1 50521433 573447697 /nfs/dbraw/zinc/44/76/97/573447697.db2.gz DDIMERWJZKGYIY-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN CC#CC#C/C(=C/CO)SC 238398338 573447785 /nfs/dbraw/zinc/44/77/85/573447785.db2.gz FWKQVJREFAHSIH-CLFYSBASSA-N 0 0 166.245 1.252 10 30 ADEERN C=CC[C@H](C)Cc1nnc(C)n1C 715808155 573447805 /nfs/dbraw/zinc/44/78/05/573447805.db2.gz ROSJKSBJKCJKRF-QMMMGPOBSA-N 0 0 179.267 1.878 10 30 ADEERN C=C1COc2c(OC)cccc2[C@H]1O 238398974 573450214 /nfs/dbraw/zinc/45/02/14/573450214.db2.gz RNBHRFKXEDERLG-JTQLQIEISA-N 0 0 192.214 1.677 10 30 ADEERN CCCN[C@@H](C#N)COC1CCC1 50521397 573447884 /nfs/dbraw/zinc/44/78/84/573447884.db2.gz DOWLZUMIMIXODT-VIFPVBQESA-N 0 0 182.267 1.447 10 30 ADEERN CC(=O)[C@@](C)(C#N)C[C@@](C)(O)C(C)C 308589024 573447909 /nfs/dbraw/zinc/44/79/09/573447909.db2.gz NMTGATORYNTFAP-GHMZBOCLSA-N 0 0 197.278 1.902 10 30 ADEERN CN[C@@](C)(C#N)CCCOC1CCC1 50521404 573448003 /nfs/dbraw/zinc/44/80/03/573448003.db2.gz KGDKSCKTAGFOEK-LLVKDONJSA-N 0 0 196.294 1.837 10 30 ADEERN C[C@@H](O)C[C@H](C)CC#N 238398323 573448031 /nfs/dbraw/zinc/44/80/31/573448031.db2.gz REUUWVHKNDXLPB-RNFRBKRXSA-N 0 0 127.187 1.307 10 30 ADEERN CN[C@@](C)(C#N)CCOC1CCC1 50521452 573448034 /nfs/dbraw/zinc/44/80/34/573448034.db2.gz VKKZZKREILPTHC-SNVBAGLBSA-N 0 0 182.267 1.447 10 30 ADEERN C#C[C@@H](O)[C@@H](C)CCCC 142513733 573448053 /nfs/dbraw/zinc/44/80/53/573448053.db2.gz JKAUATJGUXZLQT-DTWKUNHWSA-N 0 0 140.226 1.807 10 30 ADEERN CSC#C/C=C/[C@@H](C)O 238399214 573448070 /nfs/dbraw/zinc/44/80/70/573448070.db2.gz GUQUUDNUMKNXJW-OHCKJTPYSA-N 0 0 142.223 1.247 10 30 ADEERN OCC[C@@H](CCS)c1ccncc1 142518867 573448149 /nfs/dbraw/zinc/44/81/49/573448149.db2.gz FBWYUFAHZIYLJM-JTQLQIEISA-N 0 0 197.303 1.868 10 30 ADEERN CN[C@](C)(C#N)CCOC1CCC1 50521453 573448150 /nfs/dbraw/zinc/44/81/50/573448150.db2.gz VKKZZKREILPTHC-JTQLQIEISA-N 0 0 182.267 1.447 10 30 ADEERN CCCN[C@H](C#N)COC1CCC1 50521396 573448193 /nfs/dbraw/zinc/44/81/93/573448193.db2.gz DOWLZUMIMIXODT-SECBINFHSA-N 0 0 182.267 1.447 10 30 ADEERN C=C[C@@H]1CC[C@H](O)[C@]1(C)CC(=O)OC 308589020 573448220 /nfs/dbraw/zinc/44/82/20/573448220.db2.gz NMKCFTJSLXNGKA-WCABBAIRSA-N 0 0 198.262 1.513 10 30 ADEERN C[C@@H]1CC(=O)C(=O)[C@@H]1C 238399054 573448262 /nfs/dbraw/zinc/44/82/62/573448262.db2.gz IRTQMHXLIFIJCF-RFZPGFLSSA-N 0 0 126.155 1.283 10 30 ADEERN C[C@@H]1CCC2(OCCO2)[C@H](C=O)C1 238399128 573448300 /nfs/dbraw/zinc/44/83/00/573448300.db2.gz XCEPHWVTXMFHHA-BDAKNGLRSA-N 0 0 184.235 1.365 10 30 ADEERN COc1cccc2c1C[C@H](CC=O)C2 257816356 573448350 /nfs/dbraw/zinc/44/83/50/573448350.db2.gz DIZLABXMPMLCIS-SECBINFHSA-N 0 0 190.242 1.999 10 30 ADEERN CC(=O)[C@](C)(C#N)C[C@@](C)(O)C(C)C 308589027 573448483 /nfs/dbraw/zinc/44/84/83/573448483.db2.gz NMTGATORYNTFAP-WDEREUQCSA-N 0 0 197.278 1.902 10 30 ADEERN C=C[C@@H](C)Nc1n[nH]c(=S)n1C 238406015 573448493 /nfs/dbraw/zinc/44/84/93/573448493.db2.gz OFIWQZGUSVOQKS-RXMQYKEDSA-N 0 0 184.268 1.464 10 30 ADEERN CC(C)(C)N1CCC[C@](N)(C#N)C1 259452117 573448506 /nfs/dbraw/zinc/44/85/06/573448506.db2.gz PJGPDERHHXGCSC-JTQLQIEISA-N 0 0 181.283 1.102 10 30 ADEERN CCC(=CC(=O)c1cnn(C)n1)CC 308589338 573448524 /nfs/dbraw/zinc/44/85/24/573448524.db2.gz ULUOAWKHBUZACI-UHFFFAOYSA-N 0 0 193.250 1.744 10 30 ADEERN C=CC[C@H](C)Cc1cn(C)nn1 715806938 573448535 /nfs/dbraw/zinc/44/85/35/573448535.db2.gz MSBVHORHTVOYIW-QMMMGPOBSA-N 0 0 165.240 1.570 10 30 ADEERN SC/C=C\Cn1cccn1 211537594 573448560 /nfs/dbraw/zinc/44/85/60/573448560.db2.gz ACQQXLGKWKUUEN-UPHRSURJSA-N 0 0 154.238 1.369 10 30 ADEERN C=C[C@@H]1CC[C@H](O)[C@@]1(C)CC(=O)OC 308589021 573448654 /nfs/dbraw/zinc/44/86/54/573448654.db2.gz NMKCFTJSLXNGKA-YWVKMMECSA-N 0 0 198.262 1.513 10 30 ADEERN C/N=C(\SC)SC[C@@H](C)O 238398598 573448664 /nfs/dbraw/zinc/44/86/64/573448664.db2.gz TXFQAUBCJVIDAX-VEDIPHOLSA-N 0 0 179.310 1.449 10 30 ADEERN C[C@@H]1C(=O)C(=O)C[C@H]1C 238399066 573448690 /nfs/dbraw/zinc/44/86/90/573448690.db2.gz IRTQMHXLIFIJCF-UHNVWZDZSA-N 0 0 126.155 1.283 10 30 ADEERN N#Cc1[nH]c2sncc2c1N 259451977 573448740 /nfs/dbraw/zinc/44/87/40/573448740.db2.gz WQVSFHKPFJPFJB-UHFFFAOYSA-N 0 0 164.193 1.078 10 30 ADEERN CN[C@](C)(C#N)CCCOC1CCC1 50521405 573448747 /nfs/dbraw/zinc/44/87/47/573448747.db2.gz KGDKSCKTAGFOEK-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN C#C[C@@H](O)C[C@H](C)SC(C)=O 238398342 573448843 /nfs/dbraw/zinc/44/88/43/573448843.db2.gz XPTFDFZHEKAEGI-POYBYMJQSA-N 0 0 172.249 1.039 10 30 ADEERN C=C1CCC[C@H]1[C@@H](C=O)OC 238398314 573448850 /nfs/dbraw/zinc/44/88/50/573448850.db2.gz BCPFPJJWEJOFPB-RKDXNWHRSA-N 0 0 154.209 1.557 10 30 ADEERN CN[C@](C)(C#N)COC1CCC1 50521429 573448869 /nfs/dbraw/zinc/44/88/69/573448869.db2.gz SMTOPOGRJKRLIA-SECBINFHSA-N 0 0 168.240 1.057 10 30 ADEERN C#CCONCc1c(C)cccc1C 308588866 573448873 /nfs/dbraw/zinc/44/88/73/573448873.db2.gz UFYVSVSIBGNWKL-UHFFFAOYSA-N 0 0 189.258 1.958 10 30 ADEERN O=CC#CC[C@@H]1CCCCS1 258350301 573448890 /nfs/dbraw/zinc/44/88/90/573448890.db2.gz YLHJRUIIKNMVSH-SECBINFHSA-N 0 0 168.261 1.865 10 30 ADEERN CCc1ncnc2[nH]c(C#N)cc12 259449661 573448934 /nfs/dbraw/zinc/44/89/34/573448934.db2.gz WHPWDXJLOAAOOJ-UHFFFAOYSA-N 0 0 172.191 1.392 10 30 ADEERN C=C[C@H](O)[C@@H](O)[C@@H](C)c1ccccc1 308589044 573448986 /nfs/dbraw/zinc/44/89/86/573448986.db2.gz NNYFWZRSPZISNY-DLOVCJGASA-N 0 0 192.258 1.698 10 30 ADEERN C=C1Oc2c(OC)cccc2[C@H]1O 238398992 573449043 /nfs/dbraw/zinc/44/90/43/573449043.db2.gz RREWSCFGXZPVLY-VIFPVBQESA-N 0 0 178.187 1.635 10 30 ADEERN CSN=C(N)c1ccccc1 238398921 573449096 /nfs/dbraw/zinc/44/90/96/573449096.db2.gz ADADQKUEORAAPW-UHFFFAOYSA-N 0 0 166.249 1.670 10 30 ADEERN CCN[C@@H](C#N)COC1CCC1 50521395 573449330 /nfs/dbraw/zinc/44/93/30/573449330.db2.gz QORMRXBGIFQQSS-QMMMGPOBSA-N 0 0 168.240 1.057 10 30 ADEERN CC(C)NC=C1C=CC=CC1=O 135649700 573449222 /nfs/dbraw/zinc/44/92/22/573449222.db2.gz QIALYNICIZXGNP-VQHVLOKHSA-N 0 0 163.220 1.563 10 30 ADEERN C=C1O[C@H](CC(C)C)C[C@@H]1O 213655062 573449245 /nfs/dbraw/zinc/44/92/45/573449245.db2.gz XACWUCDAIOXIEN-BDAKNGLRSA-N 0 0 156.225 1.696 10 30 ADEERN O=C1C=C2CCC[C@H]2CC1=O 142562313 573449258 /nfs/dbraw/zinc/44/92/58/573449258.db2.gz KSFPHPFFVKOGTD-LURJTMIESA-N 0 0 150.177 1.738 10 30 ADEERN N#CC[C@H](F)C(F)(F)F 107257520 573449272 /nfs/dbraw/zinc/44/92/72/573449272.db2.gz RNPBHSVPUWMAPC-VKHMYHEASA-N 0 0 141.067 1.800 10 30 ADEERN N#Cc1[nH]c2ncc3c(c2c1N)CCC3 259449779 573449276 /nfs/dbraw/zinc/44/92/76/573449276.db2.gz WJDKBGBIMDKBKZ-UHFFFAOYSA-N 0 0 198.229 1.505 10 30 ADEERN C[C@@H](O)C[C@@H](C#N)Nc1ccccc1 238399267 573449287 /nfs/dbraw/zinc/44/92/87/573449287.db2.gz TVDGWGFCERSTOD-KOLCDFICSA-N 0 0 190.246 1.762 10 30 ADEERN CCc1nc(C)nc2[nH]c(C#N)cc12 259452005 573449319 /nfs/dbraw/zinc/44/93/19/573449319.db2.gz WRRCVIYKSFULOB-UHFFFAOYSA-N 0 0 186.218 1.700 10 30 ADEERN COc1ccc([C@@H](N)CC#N)s1 238401431 573451667 /nfs/dbraw/zinc/45/16/67/573451667.db2.gz XLFIFUBPWUPASU-LURJTMIESA-N 0 0 182.248 1.670 10 30 ADEERN C=C(C(N)=O)[C@H](O)c1ccc(C)cc1 34565927 573449391 /nfs/dbraw/zinc/44/93/91/573449391.db2.gz SSIPZTLGCKQMFJ-JTQLQIEISA-N 0 0 191.230 1.070 10 30 ADEERN C=C[C@H](O)[C@H](O)[C@H](C)c1ccccc1 308589043 573449425 /nfs/dbraw/zinc/44/94/25/573449425.db2.gz NNYFWZRSPZISNY-ADEWGFFLSA-N 0 0 192.258 1.698 10 30 ADEERN O=CC#CC[C@H]1CCCCS1 258350302 573449486 /nfs/dbraw/zinc/44/94/86/573449486.db2.gz YLHJRUIIKNMVSH-VIFPVBQESA-N 0 0 168.261 1.865 10 30 ADEERN C#CCCN[C@@H](C)c1nnc(CC)o1 308589384 573449488 /nfs/dbraw/zinc/44/94/88/573449488.db2.gz JRNWFKUAIBSEOR-QMMMGPOBSA-N 0 0 193.250 1.306 10 30 ADEERN C=C1CCC[C@@H]1[C@@H](C=O)OC 238398504 573449498 /nfs/dbraw/zinc/44/94/98/573449498.db2.gz BCPFPJJWEJOFPB-DTWKUNHWSA-N 0 0 154.209 1.557 10 30 ADEERN N#C[C@H](COC1CCC1)NC1CC1 50521400 573449623 /nfs/dbraw/zinc/44/96/23/573449623.db2.gz CHOGMIHHSYNZJW-SECBINFHSA-N 0 0 180.251 1.200 10 30 ADEERN O/N=C/c1c[nH]c2cnccc12 142562767 573449643 /nfs/dbraw/zinc/44/96/43/573449643.db2.gz QMULSMMKMCFGGW-NYYWCZLTSA-N 0 0 161.164 1.371 10 30 ADEERN COc1ncc(C#N)cc1C(F)F 238400813 573451682 /nfs/dbraw/zinc/45/16/82/573451682.db2.gz GVNYQIFWRVGOFF-UHFFFAOYSA-N 0 0 184.145 1.899 10 30 ADEERN C=C[C@H](O)[C@H](O)[C@@H](C)c1ccccc1 308589046 573449662 /nfs/dbraw/zinc/44/96/62/573449662.db2.gz NNYFWZRSPZISNY-ZMLRMANQSA-N 0 0 192.258 1.698 10 30 ADEERN C=C[C@@H]1CC[C@@H](O)[C@@]1(C)CC(=O)OC 308589019 573449677 /nfs/dbraw/zinc/44/96/77/573449677.db2.gz NMKCFTJSLXNGKA-KKZNHRDASA-N 0 0 198.262 1.513 10 30 ADEERN C/N=C(\SC)SC[C@H](C)O 238398614 573449743 /nfs/dbraw/zinc/44/97/43/573449743.db2.gz TXFQAUBCJVIDAX-UNPHKUQDSA-N 0 0 179.310 1.449 10 30 ADEERN C#CC[N@H+](CC(=O)[O-])CC1(C)CCC1 308589607 573449761 /nfs/dbraw/zinc/44/97/61/573449761.db2.gz UPDPUGMQHIDBHW-UHFFFAOYSA-N 0 0 195.262 1.196 10 30 ADEERN C=C(CC1CC[NH+](C)CC1)C(=O)[O-] 258346525 573449831 /nfs/dbraw/zinc/44/98/31/573449831.db2.gz YEROSHGIACBLPW-UHFFFAOYSA-N 0 0 183.251 1.359 10 30 ADEERN CCOC(=O)C(=O)C=C(C)C 142571099 573449834 /nfs/dbraw/zinc/44/98/34/573449834.db2.gz ZKZNHCQZOMCTCX-UHFFFAOYSA-N 0 0 156.181 1.085 10 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CC[C@H](C#N)NC[C@H]1CCOC[C@@H]1C 308594362 573477911 /nfs/dbraw/zinc/47/79/11/573477911.db2.gz LSSSBYSLGQACTG-HBNTYKKESA-N 0 0 196.294 1.551 10 30 ADEERN C[C@H](C#N)c1ccccc1C#CCO 238414139 573477941 /nfs/dbraw/zinc/47/79/41/573477941.db2.gz BWHGSVIHEUPBDF-SNVBAGLBSA-N 0 0 185.226 1.657 10 30 ADEERN C=CC[C@H](CC1(COC)CCC1)NN 308585092 573477943 /nfs/dbraw/zinc/47/79/43/573477943.db2.gz RKOLHNKQLQXOIZ-SNVBAGLBSA-N 0 0 198.310 1.601 10 30 ADEERN C#C[C@H](O)[C@H](C)/C=C(C)/C=C(/C)CO 308593960 573477987 /nfs/dbraw/zinc/47/79/87/573477987.db2.gz QRKGTUYIPZKRSC-WZIWEQOJSA-N 0 0 194.274 1.502 10 30 ADEERN CCOCC1=CC(=O)CCC1 86528361 573478005 /nfs/dbraw/zinc/47/80/05/573478005.db2.gz FYWWSLUAIIMJBI-UHFFFAOYSA-N 0 0 154.209 1.702 10 30 ADEERN C[C@H](C#N)[C@H]1C=CCC[C@@H]1C=O 238413428 573478013 /nfs/dbraw/zinc/47/80/13/573478013.db2.gz OGBYOQPVFGPOQL-OPRDCNLKSA-N 0 0 163.220 1.927 10 30 ADEERN C[C@H]1CCC[C@@]1(C#N)N(C)C 83395958 573478017 /nfs/dbraw/zinc/47/80/17/573478017.db2.gz 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/nfs/dbraw/zinc/47/81/49/573478149.db2.gz IXJBSMZUGVUWHF-UHFFFAOYSA-N 0 0 187.308 1.565 10 30 ADEERN C=C[C@@H](O)C1=CCC[C@@](C)(OC)O1 238413557 573478172 /nfs/dbraw/zinc/47/81/72/573478172.db2.gz GBILEAPZQFIYHN-SCZZXKLOSA-N 0 0 184.235 1.590 10 30 ADEERN N#CCc1onc2c1CCCC2 107290723 573478191 /nfs/dbraw/zinc/47/81/91/573478191.db2.gz DNBQDMZDDSSQNU-UHFFFAOYSA-N 0 0 162.192 1.619 10 30 ADEERN C=CC[C@H](O)[C@H]1C[C@@H]1C#N 211834321 573478192 /nfs/dbraw/zinc/47/81/92/573478192.db2.gz IGTNVDUBGVGDJJ-CSMHCCOUSA-N 0 0 137.182 1.083 10 30 ADEERN CSC1=C(C(C)=O)CCN1C 238413252 573478211 /nfs/dbraw/zinc/47/82/11/573478211.db2.gz BSSNFFFLOUJLTF-UHFFFAOYSA-N 0 0 171.265 1.486 10 30 ADEERN N#Cc1ccc2ccc(N)cc2n1 115962827 573478225 /nfs/dbraw/zinc/47/82/25/573478225.db2.gz RAQUMNKQGMJDQW-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN CCc1nccc([C@H](C)C#N)n1 107287713 573478302 /nfs/dbraw/zinc/47/83/02/573478302.db2.gz DDGMZUVGNIOTHB-SSDOTTSWSA-N 0 0 161.208 1.666 10 30 ADEERN Cc1ccccc1[C@@H](O)C#C[C@@H](C)O 238413416 573478333 /nfs/dbraw/zinc/47/83/33/573478333.db2.gz NMBABQBYSZPQMU-PWSUYJOCSA-N 0 0 190.242 1.413 10 30 ADEERN Cc1noc([C@H](C)C#N)c1C 107290392 573478380 /nfs/dbraw/zinc/47/83/80/573478380.db2.gz CIXMVWCPFZYFEM-RXMQYKEDSA-N 0 0 150.181 1.919 10 30 ADEERN Cc1c(C#N)n[nH]c1-c1ccncc1 259467207 573478390 /nfs/dbraw/zinc/47/83/90/573478390.db2.gz PPPYZYCLTAWGMQ-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN Cc1noc(CC#N)c1C 107290376 573478394 /nfs/dbraw/zinc/47/83/94/573478394.db2.gz SNJWQKKUIJKPAP-UHFFFAOYSA-N 0 0 136.154 1.358 10 30 ADEERN CSc1ccc(NC(=O)C#N)cc1 258666988 573478416 /nfs/dbraw/zinc/47/84/16/573478416.db2.gz IZMRVXTXQFXDHI-UHFFFAOYSA-N 0 0 192.243 1.871 10 30 ADEERN N#Cc1[nH]nc2c(Cl)ccnc12 259464782 573478457 /nfs/dbraw/zinc/47/84/57/573478457.db2.gz PLCLSGHECGJTAL-UHFFFAOYSA-N 0 0 178.582 1.483 10 30 ADEERN CCCCC#C[C@@H](CO)[C@@H](O)CCC 308594893 573478522 /nfs/dbraw/zinc/47/85/22/573478522.db2.gz RFDBVKSXOLHKJY-RYUDHWBXSA-N 0 0 198.306 1.950 10 30 ADEERN CCOCC[C@@H](C)C=O 86528271 573478526 /nfs/dbraw/zinc/47/85/26/573478526.db2.gz AEJNLLWIQQCTFB-SSDOTTSWSA-N 0 0 130.187 1.248 10 30 ADEERN Cc1ncnc(CC#N)c1C 107290005 573478527 /nfs/dbraw/zinc/47/85/27/573478527.db2.gz OVNFDPCEKCJYJK-UHFFFAOYSA-N 0 0 147.181 1.160 10 30 ADEERN CC(C)CCN1C[C@H](C#N)CCC1=O 259100558 573478582 /nfs/dbraw/zinc/47/85/82/573478582.db2.gz JWXNRLLJCADPJJ-JTQLQIEISA-N 0 0 194.278 1.795 10 30 ADEERN Cc1ccc(C#C[C@@H](C)O)cn1 238413914 573478639 /nfs/dbraw/zinc/47/86/39/573478639.db2.gz LKEULWKLFIJDNB-SECBINFHSA-N 0 0 161.204 1.122 10 30 ADEERN C[C@@H](O)C#Cc1ccc2c(c1)CCN2 238414401 573478645 /nfs/dbraw/zinc/47/86/45/573478645.db2.gz RYTUGVNLNRAAJO-SECBINFHSA-N 0 0 187.242 1.387 10 30 ADEERN CC(C)c1cnc(CC#N)cn1 259466883 573478666 /nfs/dbraw/zinc/47/86/66/573478666.db2.gz AUYWNAQFFHRAPS-UHFFFAOYSA-N 0 0 161.208 1.666 10 30 ADEERN C[C@H](C#N)c1onc2c1CCC2 107290616 573478668 /nfs/dbraw/zinc/47/86/68/573478668.db2.gz BGCOWFFPFMZVKO-ZCFIWIBFSA-N 0 0 162.192 1.790 10 30 ADEERN C[C@@H](C#N)n1ncc2ccoc21 259467039 573478682 /nfs/dbraw/zinc/47/86/82/573478682.db2.gz AXWLKSFBEVXCIQ-LURJTMIESA-N 0 0 161.164 1.714 10 30 ADEERN C[C@@H](O)C#C[C@H](O)C1CCCCC1 238413312 573478684 /nfs/dbraw/zinc/47/86/84/573478684.db2.gz JZXHNJLYOMYRCG-KOLCDFICSA-N 0 0 182.263 1.312 10 30 ADEERN C[C@@](C#N)(CCO)c1cccc(F)c1 259468049 573478720 /nfs/dbraw/zinc/47/87/20/573478720.db2.gz GZSCAXMGOFHQSP-NSHDSACASA-N 0 0 193.221 1.989 10 30 ADEERN CN[C@H](CC#N)c1ccccc1F 259100686 573478806 /nfs/dbraw/zinc/47/88/06/573478806.db2.gz AIOWHLQHNYLZMI-SNVBAGLBSA-N 0 0 178.210 2.000 10 30 ADEERN C[C@@H]1C(=O)C[C@@H](C)[C@H]1C#N 238414089 573478810 /nfs/dbraw/zinc/47/88/10/573478810.db2.gz WUARPQJVUPTLHO-DSYKOEDSSA-N 0 0 137.182 1.371 10 30 ADEERN CCC1(C(=O)N[C@H](C#N)C(C)C)CC1 308595083 573478838 /nfs/dbraw/zinc/47/88/38/573478838.db2.gz MCBQMBSGXLKIEP-SECBINFHSA-N 0 0 194.278 1.841 10 30 ADEERN CSC1=C(C)CCC1=O 238413341 573478873 /nfs/dbraw/zinc/47/88/73/573478873.db2.gz 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573478988 /nfs/dbraw/zinc/47/89/88/573478988.db2.gz BUIYBNQCKJADHK-JGVFFNPUSA-N 0 0 199.275 1.585 10 30 ADEERN N#Cc1cnoc1CC1CC1 259468080 573480473 /nfs/dbraw/zinc/48/04/73/573480473.db2.gz AZBUKBJFWULQHQ-UHFFFAOYSA-N 0 0 148.165 1.499 10 30 ADEERN C[C@H](C=O)O[C@@H]1C=CCCC1 238414051 573480484 /nfs/dbraw/zinc/48/04/84/573480484.db2.gz WIWNDGGRUGXCAB-RKDXNWHRSA-N 0 0 154.209 1.699 10 30 ADEERN C[C@H](C#N)c1nc2cccnc2[nH]1 107288383 573479999 /nfs/dbraw/zinc/47/99/99/573479999.db2.gz HQFJEQOUEGXXEL-ZCFIWIBFSA-N 0 0 172.191 1.585 10 30 ADEERN C[C@H](C=O)O[C@H]1C=CCCC1 238413467 573480019 /nfs/dbraw/zinc/48/00/19/573480019.db2.gz WIWNDGGRUGXCAB-BDAKNGLRSA-N 0 0 154.209 1.699 10 30 ADEERN N#CCc1cc(Br)c[nH]1 142551620 573480023 /nfs/dbraw/zinc/48/00/23/573480023.db2.gz CVQDCIDRYOEKBV-UHFFFAOYSA-N 0 0 185.024 1.843 10 30 ADEERN CC(C)c1nccc(CC#N)n1 107287828 573480024 /nfs/dbraw/zinc/48/00/24/573480024.db2.gz RRHFIELUPMJLRO-UHFFFAOYSA-N 0 0 161.208 1.666 10 30 ADEERN C[C@]12C(=O)C=CC1=CCCC2=O 238414346 573480026 /nfs/dbraw/zinc/48/00/26/573480026.db2.gz KLPCWZOGDNASKO-JTQLQIEISA-N 0 0 162.188 1.421 10 30 ADEERN CC(C)(C#N)Nc1cc[nH]c1 258669634 573480031 /nfs/dbraw/zinc/48/00/31/573480031.db2.gz BKOUSEVLKZPRGO-UHFFFAOYSA-N 0 0 149.197 1.729 10 30 ADEERN C[C@@H]1CCc2cc(C#N)c(=O)[nH]c21 83389946 573480035 /nfs/dbraw/zinc/48/00/35/573480035.db2.gz DSDSOCMARUFPFT-ZCFIWIBFSA-N 0 0 174.203 1.296 10 30 ADEERN C=CCC[C@@H](C)OCCO 238413628 573480081 /nfs/dbraw/zinc/48/00/81/573480081.db2.gz GWDMINMUJZPIQJ-MRVPVSSYSA-N 0 0 144.214 1.350 10 30 ADEERN C=C[C@H](O)C1=CCC[C@@](C)(OC)O1 238413544 573480117 /nfs/dbraw/zinc/48/01/17/573480117.db2.gz GBILEAPZQFIYHN-WPRPVWTQSA-N 0 0 184.235 1.590 10 30 ADEERN CCCCC#C[C@@H](CO)[C@H](O)CCC 308594892 573480122 /nfs/dbraw/zinc/48/01/22/573480122.db2.gz RFDBVKSXOLHKJY-NWDGAFQWSA-N 0 0 198.306 1.950 10 30 ADEERN CCOCC[C@H](C)C=O 86528272 573480128 /nfs/dbraw/zinc/48/01/28/573480128.db2.gz AEJNLLWIQQCTFB-ZETCQYMHSA-N 0 0 130.187 1.248 10 30 ADEERN CC(C)CCN1C[C@@H](C#N)CCC1=O 259100561 573480533 /nfs/dbraw/zinc/48/05/33/573480533.db2.gz JWXNRLLJCADPJJ-SNVBAGLBSA-N 0 0 194.278 1.795 10 30 ADEERN Cc1c(C#N)sc2ncncc12 259467316 573480183 /nfs/dbraw/zinc/48/01/83/573480183.db2.gz PUESQCQSJAXMIV-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN C/C(=C\N(C)C)C(=O)c1cccnc1 145194691 573480290 /nfs/dbraw/zinc/48/02/90/573480290.db2.gz UJLNPEBSWFVERJ-CMDGGOBGSA-N 0 0 190.246 1.730 10 30 ADEERN CO[C@]1(C)CC(=O)C=C(C)O1 238413349 573480294 /nfs/dbraw/zinc/48/02/94/573480294.db2.gz DRBISUPWSUNVAF-QMMMGPOBSA-N 0 0 156.181 1.242 10 30 ADEERN CO[C@]1(C)C=CC(C)=CC1=O 238413270 573480538 /nfs/dbraw/zinc/48/05/38/573480538.db2.gz XOEQAZORCWVDNA-SECBINFHSA-N 0 0 152.193 1.477 10 30 ADEERN C[C@@H]1CCC[C@@](C)(C=O)[C@@H]1C=O 238414220 573480302 /nfs/dbraw/zinc/48/03/02/573480302.db2.gz HHMCSCUEZOJQME-BBBLOLIVSA-N 0 0 168.236 1.827 10 30 ADEERN C=C(C)[C@@H](C)O[C@H](C)C(C)=O 238413920 573480311 /nfs/dbraw/zinc/48/03/11/573480311.db2.gz 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/nfs/dbraw/zinc/48/04/09/573480409.db2.gz QUBRSXJCAMSYPX-ZJUUUORDSA-N 0 0 164.252 1.844 10 30 ADEERN CC(C)OCC[C@@H](C)C=O 86528273 573480454 /nfs/dbraw/zinc/48/04/54/573480454.db2.gz HKCSCAIDLPUSFX-MRVPVSSYSA-N 0 0 144.214 1.637 10 30 ADEERN C=C[C@@H](O)C12C3CCC1C32[C@H](O)C=C 308596987 573481489 /nfs/dbraw/zinc/48/14/89/573481489.db2.gz SIUSVQUMSYROJN-FEQGKNJQSA-N 0 0 192.258 1.106 10 30 ADEERN N#CCc1cnn([C@@H]2CCCOC2)c1 257819408 573481448 /nfs/dbraw/zinc/48/14/48/573481448.db2.gz FJGNRBWXBCHOFJ-SNVBAGLBSA-N 0 0 191.234 1.301 10 30 ADEERN C[C@@]12C=CC=CN1C=CC2=O 238415090 573481878 /nfs/dbraw/zinc/48/18/78/573481878.db2.gz YLOFALACHWTBLZ-VIFPVBQESA-N 0 0 147.177 1.227 10 30 ADEERN N#C[C@@H](c1cccnc1)c1ccncn1 258675182 573481793 /nfs/dbraw/zinc/48/17/93/573481793.db2.gz VOZRGOABXFUDEC-JTQLQIEISA-N 0 0 196.213 1.527 10 30 ADEERN C[C@@H](C=O)Cc1cocn1 238415448 573481868 /nfs/dbraw/zinc/48/18/68/573481868.db2.gz ZLIOWGWDGDBGPI-ZCFIWIBFSA-N 0 0 139.154 1.052 10 30 ADEERN Cc1c([C@H](C)C#N)nc[nH]c1=O 107287566 573481824 /nfs/dbraw/zinc/48/18/24/573481824.db2.gz MWPNUBVLGIDUPN-RXMQYKEDSA-N 0 0 163.180 1.118 10 30 ADEERN C[C@@H](C#N)NCc1ccc[nH]1 258676476 573481914 /nfs/dbraw/zinc/48/19/14/573481914.db2.gz CABHKRBYSYQTNK-ZETCQYMHSA-N 0 0 149.197 1.016 10 30 ADEERN C[C@@H]([NH3+])c1c(F)ccc(C#N)c1[O-] 238415770 573482337 /nfs/dbraw/zinc/48/23/37/573482337.db2.gz JBTCPFPOXUUBCE-RXMQYKEDSA-N 0 0 180.182 1.423 10 30 ADEERN COC[C@@H](N[C@@H](C)C#N)C(C)C 83399901 573481939 /nfs/dbraw/zinc/48/19/39/573481939.db2.gz DRIQFZQUIQTDEL-DTWKUNHWSA-N 0 0 170.256 1.159 10 30 ADEERN C=C[C@]1(CO)CCC[C@@H](C)[C@@H]1O 238414750 573481949 /nfs/dbraw/zinc/48/19/49/573481949.db2.gz WVQZPPBUWWSMIX-KXUCPTDWSA-N 0 0 170.252 1.332 10 30 ADEERN C[C@@]12C=CC(=O)C=C1CCC[C@@H]2O 238414688 573481971 /nfs/dbraw/zinc/48/19/71/573481971.db2.gz BICVAJISZASUOG-WDEREUQCSA-N 0 0 178.231 1.603 10 30 ADEERN C[C@H]1CCC[C@@]1(C#N)N1CCOCC1 83395993 573481982 /nfs/dbraw/zinc/48/19/82/573481982.db2.gz 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/nfs/dbraw/zinc/48/21/14/573482114.db2.gz NQRDDBKSNWHLRX-QMMMGPOBSA-N 0 0 190.246 1.544 10 30 ADEERN N#Cc1cnoc1-c1ccco1 259468285 573482147 /nfs/dbraw/zinc/48/21/47/573482147.db2.gz BAVPJDKJTGRKOP-UHFFFAOYSA-N 0 0 160.132 1.806 10 30 ADEERN Cc1[nH]c(-c2ccncc2)c(C#N)c1O 259469516 573482229 /nfs/dbraw/zinc/48/22/29/573482229.db2.gz PWDZCLHKJJVJFM-UHFFFAOYSA-N 0 0 199.213 1.962 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)(C[C@@H](O)CO)C1 308594853 573482175 /nfs/dbraw/zinc/48/21/75/573482175.db2.gz RDSPOHHPVDTVAH-MXWKQRLJSA-N 0 0 197.278 1.450 10 30 ADEERN C=C[C@](C)(O)Cc1ccccc1CO 238469501 573482185 /nfs/dbraw/zinc/48/21/85/573482185.db2.gz YMPYXTMAGHMYNO-LBPRGKRZSA-N 0 0 192.258 1.658 10 30 ADEERN C[C@H](C#N)NCc1ccc[nH]1 258676470 573482216 /nfs/dbraw/zinc/48/22/16/573482216.db2.gz CABHKRBYSYQTNK-SSDOTTSWSA-N 0 0 149.197 1.016 10 30 ADEERN CC(C)[C@@H]1CCC[C@@H](C#N)N1 259471132 573482246 /nfs/dbraw/zinc/48/22/46/573482246.db2.gz BODALJWYXITDHF-IUCAKERBSA-N 0 0 152.241 1.677 10 30 ADEERN COCC[C@H]1CCC[C@]1(N)C#N 86534471 573482250 /nfs/dbraw/zinc/48/22/50/573482250.db2.gz HLMGUCTVLAEVIF-BDAKNGLRSA-N 0 0 168.240 1.044 10 30 ADEERN C#CC[C@H](CC)NC(=O)/C(C)=C/C 308391011 573482251 /nfs/dbraw/zinc/48/22/51/573482251.db2.gz ZMGVHSUGYUFZPS-ZKXNXJMVSA-N 0 0 179.263 1.871 10 30 ADEERN C[C@H]([NH3+])c1cc(C#N)cc(C#N)c1[O-] 238415348 573482299 /nfs/dbraw/zinc/48/22/99/573482299.db2.gz KNJCKFLGPJGYMU-LURJTMIESA-N 0 0 187.202 1.155 10 30 ADEERN C=CC[C@H](NN)[C@H]1CCC[C@@H](OC)C1 686357631 573482301 /nfs/dbraw/zinc/48/23/01/573482301.db2.gz FHCZLRMYZOOQMA-AXFHLTTASA-N 0 0 198.310 1.600 10 30 ADEERN C#CC[C@@H](CC)NC(=O)/C(C)=C/C 308391009 573482322 /nfs/dbraw/zinc/48/23/22/573482322.db2.gz ZMGVHSUGYUFZPS-OLKPEBQYSA-N 0 0 179.263 1.871 10 30 ADEERN N#Cc1cc2c(s1)CCN2 259469890 573482382 /nfs/dbraw/zinc/48/23/82/573482382.db2.gz BIGWRPMLJFZXBX-UHFFFAOYSA-N 0 0 150.206 1.588 10 30 ADEERN C[C@@]12C=CC(=O)C[C@@H]1CCC[C@@H]2O 238414759 573482385 /nfs/dbraw/zinc/48/23/85/573482385.db2.gz CIQLJGFZNYEUHU-INTQDDNPSA-N 0 0 180.247 1.683 10 30 ADEERN Cc1c(C(=O)[C@H](C)CC#N)cnn1C 86552534 573482394 /nfs/dbraw/zinc/48/23/94/573482394.db2.gz MDNFSEMACGBFOZ-SSDOTTSWSA-N 0 0 191.234 1.461 10 30 ADEERN C=CCOC(=O)[C@H](C)OCC=C 200472118 573482446 /nfs/dbraw/zinc/48/24/46/573482446.db2.gz ICQXXOGHIWHQAO-QMMMGPOBSA-N 0 0 170.208 1.307 10 30 ADEERN Cc1coc2cc(C#N)[nH]c12 259469867 573482483 /nfs/dbraw/zinc/48/24/83/573482483.db2.gz BHJUYZGMMRSKIP-UHFFFAOYSA-N 0 0 146.149 1.941 10 30 ADEERN C=C1CO[C@@](C)(OC)[C@@H]1C(C)=O 238414993 573482487 /nfs/dbraw/zinc/48/24/87/573482487.db2.gz BDIDSEQVXZPBBB-DTWKUNHWSA-N 0 0 170.208 1.141 10 30 ADEERN C=C(C(=O)NC1CCCCC1)[C@@H](C)O 238414945 573482549 /nfs/dbraw/zinc/48/25/49/573482549.db2.gz YIVAHHOYFWADFP-SECBINFHSA-N 0 0 197.278 1.372 10 30 ADEERN Cc1nc(C[C@@H](C)C=O)co1 238415397 573482559 /nfs/dbraw/zinc/48/25/59/573482559.db2.gz CEXACURTXYFWRL-ZCFIWIBFSA-N 0 0 153.181 1.361 10 30 ADEERN C=CCC(=O)N(CC)CC 166307903 573482569 /nfs/dbraw/zinc/48/25/69/573482569.db2.gz LFLPVHJRYKZGND-UHFFFAOYSA-N 0 0 141.214 1.431 10 30 ADEERN C/C(=C/C#C/C=C(\C)[C@@H](C)O)[C@@H](C)O 238414594 573482581 /nfs/dbraw/zinc/48/25/81/573482581.db2.gz DBNDNUATHGTPSL-RWEMIXQCSA-N 0 0 194.274 1.644 10 30 ADEERN C=CC[C@]1(O)CCC[C@@H](C)C1=O 238415191 573482654 /nfs/dbraw/zinc/48/26/54/573482654.db2.gz MTTSHVZGUFIODJ-SCZZXKLOSA-N 0 0 168.236 1.683 10 30 ADEERN Cc1c([C@@H](C#N)NC2CC2)cnn1C 86552286 573482674 /nfs/dbraw/zinc/48/26/74/573482674.db2.gz IVCAVBCKTXLIBS-SNVBAGLBSA-N 0 0 190.250 1.045 10 30 ADEERN C/C(=C/C#C/C=C(\C)[C@@H](C)O)[C@H](C)O 238414605 573482678 /nfs/dbraw/zinc/48/26/78/573482678.db2.gz DBNDNUATHGTPSL-NHMHWGNYSA-N 0 0 194.274 1.644 10 30 ADEERN C[C@@H]1CC[C@]2(C=O)CC3(OCCO3)[C@@H]12 238414607 573482714 /nfs/dbraw/zinc/48/27/14/573482714.db2.gz SVFAOHRTXGSOIF-KXUCPTDWSA-N 0 0 196.246 1.365 10 30 ADEERN C=CC[C@H](NN)[C@@H]1CCC[C@@H](OC)C1 686357635 573482727 /nfs/dbraw/zinc/48/27/27/573482727.db2.gz 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C=C[C@H](c1ccccc1)[C@H](O)[C@H](C)O 308593639 573488229 /nfs/dbraw/zinc/48/82/29/573488229.db2.gz QMUCYYLXLAQVBQ-MVWJERBFSA-N 0 0 192.258 1.698 10 30 ADEERN CO[C@]1(C=O)C[C@H]2C=C[C@@H]1C2 238416294 573488318 /nfs/dbraw/zinc/48/83/18/573488318.db2.gz QXHQHCOJHRMFJA-YIZRAAEISA-N 0 0 152.193 1.167 10 30 ADEERN Cc1c([C@@H]2OCC[C@@H]2C#N)cnn1C 86553217 573488357 /nfs/dbraw/zinc/48/83/57/573488357.db2.gz PVUBPHINOWOIGO-PSASIEDQSA-N 0 0 191.234 1.330 10 30 ADEERN O=C1C=C[C@@H]([C@H]2CCCC2=O)CC1 197362267 573488384 /nfs/dbraw/zinc/48/83/84/573488384.db2.gz UQRSDLHOWSMWLQ-PSASIEDQSA-N 0 0 178.231 1.891 10 30 ADEERN C=CCN1[C@H](C)CN(C)C[C@H]1CC#N 251760523 573488393 /nfs/dbraw/zinc/48/83/93/573488393.db2.gz UBVFOCKZVMGXRN-GHMZBOCLSA-N 0 0 193.294 1.091 10 30 ADEERN Cc1c([C@H]2OCC[C@@H]2C#N)cnn1C 86553216 573488460 /nfs/dbraw/zinc/48/84/60/573488460.db2.gz PVUBPHINOWOIGO-SCZZXKLOSA-N 0 0 191.234 1.330 10 30 ADEERN CCC#CC[C@H]1OC(C)(C)O[C@H]1CO 197368552 573488474 /nfs/dbraw/zinc/48/84/74/573488474.db2.gz RLWVEHJVDJHQMD-ZJUUUORDSA-N 0 0 198.262 1.302 10 30 ADEERN C[C@@H](C=O)CCCC1OCCO1 238416108 573488487 /nfs/dbraw/zinc/48/84/87/573488487.db2.gz DXIGEDXTIVKZRX-MRVPVSSYSA-N 0 0 172.224 1.365 10 30 ADEERN C[C@@H]1CC(=O)[C@](C)(C=O)C1 238416804 573488488 /nfs/dbraw/zinc/48/84/88/573488488.db2.gz BMJHKWLPZSHDME-SVRRBLITSA-N 0 0 140.182 1.191 10 30 ADEERN Cc1c([C@H]2OCC[C@H]2C#N)cnn1C 86553214 573488503 /nfs/dbraw/zinc/48/85/03/573488503.db2.gz PVUBPHINOWOIGO-WPRPVWTQSA-N 0 0 191.234 1.330 10 30 ADEERN Cc1ncc(C#N)n1C(C)C 259472998 573490316 /nfs/dbraw/zinc/49/03/16/573490316.db2.gz ZFPBDBGKCLPJTH-UHFFFAOYSA-N 0 0 149.197 1.644 10 30 ADEERN Cc1cc([C@H](C)[NH3+])c([O-])c(C#N)c1C 238416344 573488614 /nfs/dbraw/zinc/48/86/14/573488614.db2.gz IBOJSXJCXCVWMY-QMMMGPOBSA-N 0 0 190.246 1.900 10 30 ADEERN CCc1nc(C)[nH]c1[C@@H](C#N)N(C)C 259473980 573488678 /nfs/dbraw/zinc/48/86/78/573488678.db2.gz QNEVYEVFVNSBDG-SECBINFHSA-N 0 0 192.266 1.407 10 30 ADEERN CCC#CC[C@H]1OC(C)(C)O[C@@H]1CO 197368576 573488756 /nfs/dbraw/zinc/48/87/56/573488756.db2.gz RLWVEHJVDJHQMD-NXEZZACHSA-N 0 0 198.262 1.302 10 30 ADEERN C=CC[C@@]1(OC)OCCC[C@H]1O 238416504 573488758 /nfs/dbraw/zinc/48/87/58/573488758.db2.gz WJFUEIFHPAZIIZ-RKDXNWHRSA-N 0 0 172.224 1.077 10 30 ADEERN CC(C)CC[NH+]1CCC(N)(C#N)CC1 259472426 573488798 /nfs/dbraw/zinc/48/87/98/573488798.db2.gz QVLYXLBHNLUFDU-UHFFFAOYSA-N 0 0 195.310 1.349 10 30 ADEERN C=C1C(=O)C(C)(C)O[C@H]1C 238406483 573488806 /nfs/dbraw/zinc/48/88/06/573488806.db2.gz FSLZQWGUFPMHAV-LURJTMIESA-N 0 0 140.182 1.309 10 30 ADEERN Cc1cc(N)c(C)c2c1O[C@H](C#N)C2 259473955 573488833 /nfs/dbraw/zinc/48/88/33/573488833.db2.gz QMGMJZFSPVJMMN-QMMMGPOBSA-N 0 0 188.230 1.713 10 30 ADEERN C[C@@H](CCC#N)[C@@H](C)O 238406406 573488861 /nfs/dbraw/zinc/48/88/61/573488861.db2.gz NYJHUADBWDWHCR-NKWVEPMBSA-N 0 0 127.187 1.307 10 30 ADEERN CC(C)[C@@H](C#N)C12OCC(CO1)CO2 259475163 573488862 /nfs/dbraw/zinc/48/88/62/573488862.db2.gz MGBQVBPVODRDCL-HWOCKDDLSA-N 0 0 197.234 1.129 10 30 ADEERN N#C[C@H]1Cc2cccnc2C1 259472373 573488923 /nfs/dbraw/zinc/48/89/23/573488923.db2.gz BTYWZVCETRENKH-ZETCQYMHSA-N 0 0 144.177 1.320 10 30 ADEERN N#Cc1cc2c(o1)CCC[C@H]2O 259472370 573488929 /nfs/dbraw/zinc/48/89/29/573488929.db2.gz BTXYTFHPUSMSMY-MRVPVSSYSA-N 0 0 163.176 1.521 10 30 ADEERN Cc1c([C@H]2CC(=O)C=CO2)cnn1C 86553140 573488966 /nfs/dbraw/zinc/48/89/66/573488966.db2.gz LCYNEOVRMYDUQL-SNVBAGLBSA-N 0 0 192.218 1.273 10 30 ADEERN CC(C)CCOc1ncncc1C#N 308593630 573488969 /nfs/dbraw/zinc/48/89/69/573488969.db2.gz QMHJGRKMNZXXFK-UHFFFAOYSA-N 0 0 191.234 1.773 10 30 ADEERN C=CC[C@@]1(OC)OCCC[C@@H]1O 238416491 573490499 /nfs/dbraw/zinc/49/04/99/573490499.db2.gz WJFUEIFHPAZIIZ-DTWKUNHWSA-N 0 0 172.224 1.077 10 30 ADEERN C=CC[C@@H]1O[C@H](C)CC1=O 238416200 573488987 /nfs/dbraw/zinc/48/89/87/573488987.db2.gz QXVABDPGSMWZRU-SVRRBLITSA-N 0 0 140.182 1.309 10 30 ADEERN C[C@@H]1O[C@H]1c1ccc2[nH]c(=O)[nH]c2c1 259473569 573489010 /nfs/dbraw/zinc/48/90/10/573489010.db2.gz XQQYPAWPTHFVFY-SSDLBLMSSA-N 0 0 190.202 1.316 10 30 ADEERN N#Cc1cc2c(o1)CCC[C@@H]2O 259472371 573489029 /nfs/dbraw/zinc/48/90/29/573489029.db2.gz BTXYTFHPUSMSMY-QMMMGPOBSA-N 0 0 163.176 1.521 10 30 ADEERN CC(C)[C@@H]1C(=O)[C@H](C#N)CCN1C 107227399 573489036 /nfs/dbraw/zinc/48/90/36/573489036.db2.gz NIPNYKCJEITSMC-DTWKUNHWSA-N 0 0 180.251 1.055 10 30 ADEERN C[C@@H]([NH3+])c1c([O-])cc(C#N)cc1F 238415952 573489059 /nfs/dbraw/zinc/48/90/59/573489059.db2.gz SPYFMWHRCORIKG-RXMQYKEDSA-N 0 0 180.182 1.423 10 30 ADEERN C#C[C@@H](C)Oc1ccc(N)cc1 238416947 573489088 /nfs/dbraw/zinc/48/90/88/573489088.db2.gz AZDSQVRYMQBBOH-MRVPVSSYSA-N 0 0 161.204 1.669 10 30 ADEERN Cc1ccc(OC2COC2)c(C#N)c1 220458163 573489146 /nfs/dbraw/zinc/48/91/46/573489146.db2.gz HIYNCFYHUUQPMP-UHFFFAOYSA-N 0 0 189.214 1.644 10 30 ADEERN COc1ncc(N)c(C#N)c1C(F)F 238417050 573489151 /nfs/dbraw/zinc/48/91/51/573489151.db2.gz OGUWIWCPDBSOIB-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN CC1=CC(=O)C(C)(C)[C@@]2(C)O[C@@H]12 197367805 573489193 /nfs/dbraw/zinc/48/91/93/573489193.db2.gz ADOZCYJUBHXTGN-WPRPVWTQSA-N 0 0 166.220 1.699 10 30 ADEERN N#CCc1cnn(-c2ccc(O)cc2)c1 257820397 573489230 /nfs/dbraw/zinc/48/92/30/573489230.db2.gz DCMQDTHOJXIBBJ-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN C#CCC[C@@H](O)CO[C@@H]1CCCCO1 308601872 573489281 /nfs/dbraw/zinc/48/92/81/573489281.db2.gz VAFKROODEYOBLY-GHMZBOCLSA-N 0 0 198.262 1.304 10 30 ADEERN C[C@@H]1O[C@@H]1c1ccc2[nH]c(=O)[nH]c2c1 259473563 573489286 /nfs/dbraw/zinc/48/92/86/573489286.db2.gz XQQYPAWPTHFVFY-CDUCUWFYSA-N 0 0 190.202 1.316 10 30 ADEERN C=CCN1[C@@H](C)CN(C)C[C@H]1CC#N 251760524 573489365 /nfs/dbraw/zinc/48/93/65/573489365.db2.gz UBVFOCKZVMGXRN-WDEREUQCSA-N 0 0 193.294 1.091 10 30 ADEERN C=C[C@@H](CO)Nc1cccc(F)c1N 717453959 573489387 /nfs/dbraw/zinc/48/93/87/573489387.db2.gz MRTPDCFZDSJWRH-ZETCQYMHSA-N 0 0 196.225 1.367 10 30 ADEERN CC(C)(C#N)NCCc1ccncc1 258680165 573489423 /nfs/dbraw/zinc/48/94/23/573489423.db2.gz CCOKZIYFZQQPSE-UHFFFAOYSA-N 0 0 189.262 1.516 10 30 ADEERN C[C@H]([NH3+])c1cc(C(=O)[O-])ccc1C#N 238416114 573489424 /nfs/dbraw/zinc/48/94/24/573489424.db2.gz GZTYUKCGWPFARU-LURJTMIESA-N 0 0 190.202 1.276 10 30 ADEERN CCOC(=O)[C@@H](C#N)Cc1ccoc1 130208790 573489433 /nfs/dbraw/zinc/48/94/33/573489433.db2.gz RORRMEQWXIPUMR-SECBINFHSA-N 0 0 193.202 1.525 10 30 ADEERN CC1=C(N2CCCC2)[C@H](C)CC1=O 238406548 573489546 /nfs/dbraw/zinc/48/95/46/573489546.db2.gz DIVSVVFCQPRDJO-MRVPVSSYSA-N 0 0 179.263 1.965 10 30 ADEERN C[C@@H](C=O)CCCC1(C)OCCO1 238415977 573489453 /nfs/dbraw/zinc/48/94/53/573489453.db2.gz NLPJSXJJTXPZDF-SECBINFHSA-N 0 0 186.251 1.755 10 30 ADEERN Cc1cccc([C@H](O)CS)c1 258037979 573489483 /nfs/dbraw/zinc/48/94/83/573489483.db2.gz GWISKVRAFVZJMD-SECBINFHSA-N 0 0 168.261 1.958 10 30 ADEERN CC(C)[C@@H]1C(=O)[C@@H](C#N)CCN1C 107227405 573489485 /nfs/dbraw/zinc/48/94/85/573489485.db2.gz NIPNYKCJEITSMC-RKDXNWHRSA-N 0 0 180.251 1.055 10 30 ADEERN C[C@H]1O[C@H]1c1ccc2[nH]c(=O)[nH]c2c1 259473565 573489490 /nfs/dbraw/zinc/48/94/90/573489490.db2.gz XQQYPAWPTHFVFY-MLUIRONXSA-N 0 0 190.202 1.316 10 30 ADEERN CCC[C@@H](O)C#CCOCC(C)C 238252787 573489496 /nfs/dbraw/zinc/48/94/96/573489496.db2.gz DMHTUPLGVICTKV-LLVKDONJSA-N 0 0 184.279 1.823 10 30 ADEERN C[C@@H](O)C(=O)C1=CCc2ccccc21 238416399 573489502 /nfs/dbraw/zinc/48/95/02/573489502.db2.gz QDQQDVMCGHVTAO-MRVPVSSYSA-N 0 0 188.226 1.576 10 30 ADEERN Cc1cc(CON)cc(C#N)c1C 258039673 573489559 /nfs/dbraw/zinc/48/95/59/573489559.db2.gz PZRJGCIAKHMMKA-UHFFFAOYSA-N 0 0 176.219 1.565 10 30 ADEERN N#Cc1cncn(-c2ccccc2)c1=O 258039599 573489581 /nfs/dbraw/zinc/48/95/81/573489581.db2.gz PXEQHKKFGBLUOF-UHFFFAOYSA-N 0 0 197.197 1.104 10 30 ADEERN CO[C@]1(C=O)CC[C@@H](C)C1 238416168 573489593 /nfs/dbraw/zinc/48/95/93/573489593.db2.gz HKRRDJMGAKJMMW-HTQZYQBOSA-N 0 0 142.198 1.391 10 30 ADEERN CCO[C@H](C#N)c1cnn(C)c1C 86553354 573489610 /nfs/dbraw/zinc/48/96/10/573489610.db2.gz OAKGTUFXAYVWRS-SECBINFHSA-N 0 0 179.223 1.330 10 30 ADEERN Cc1ncc2cc(C#N)n(C)c2n1 259473034 573489615 /nfs/dbraw/zinc/48/96/15/573489615.db2.gz ZHKYEAFOKNFNHI-UHFFFAOYSA-N 0 0 172.191 1.148 10 30 ADEERN O=C1C=C[C@@H]([C@@H]2CCCC2=O)CC1 197362285 573489621 /nfs/dbraw/zinc/48/96/21/573489621.db2.gz UQRSDLHOWSMWLQ-SCZZXKLOSA-N 0 0 178.231 1.891 10 30 ADEERN C=C1C[C@H]2CC(=O)[C@@](C)(C1)C2=O 238416259 573489637 /nfs/dbraw/zinc/48/96/37/573489637.db2.gz GWVQESGHZLUSJE-OIBJUYFYSA-N 0 0 164.204 1.501 10 30 ADEERN CC(C)[C@H](C#N)C12OCC(CO1)CO2 259475164 573489638 /nfs/dbraw/zinc/48/96/38/573489638.db2.gz MGBQVBPVODRDCL-KYHHOPLUSA-N 0 0 197.234 1.129 10 30 ADEERN C=C[C@H](c1ccccc1)[C@@H](O)[C@@H](C)O 308593638 573489642 /nfs/dbraw/zinc/48/96/42/573489642.db2.gz QMUCYYLXLAQVBQ-JLLWLGSASA-N 0 0 192.258 1.698 10 30 ADEERN C[C@@H](O)C(=O)/N=C/c1ccccc1 238416235 573489691 /nfs/dbraw/zinc/48/96/91/573489691.db2.gz MKYNIHORWZLHEM-XAPLUZPNSA-N 0 0 177.203 1.013 10 30 ADEERN COc1cc([C@@H](N)CC#N)co1 238416390 573490467 /nfs/dbraw/zinc/49/04/67/573490467.db2.gz 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/nfs/dbraw/zinc/50/42/50/573504250.db2.gz NWYOSQMXVBBGTC-LLVKDONJSA-N 0 0 190.221 1.928 10 30 ADEERN C=CC[C@@H](C)[C@H](O)COCC 714960951 573504286 /nfs/dbraw/zinc/50/42/86/573504286.db2.gz PPDUPCSRIQKZDL-RKDXNWHRSA-N 0 0 158.241 1.596 10 30 ADEERN C[C@H](C=O)Cc1coc(Cl)n1 238419082 573504295 /nfs/dbraw/zinc/50/42/95/573504295.db2.gz QWCXJQKJYHRKKF-YFKPBYRVSA-N 0 0 173.599 1.706 10 30 ADEERN N#Cc1ccccc1NCCS 258707282 573504342 /nfs/dbraw/zinc/50/43/42/573504342.db2.gz RZFUPPLTWLQIHT-UHFFFAOYSA-N 0 0 178.260 1.900 10 30 ADEERN C[C@H](C=O)C1O[C@H](C)C[C@@H](C)O1 238419837 573504344 /nfs/dbraw/zinc/50/43/44/573504344.db2.gz ZLQSGUSPWKQXKV-BWZBUEFSSA-N 0 0 172.224 1.361 10 30 ADEERN N#Cc1cc(CF)ccc1O 258048283 573504364 /nfs/dbraw/zinc/50/43/64/573504364.db2.gz QXTAGSUQIGSELC-UHFFFAOYSA-N 0 0 151.140 1.733 10 30 ADEERN O=C[C@@H]1Cc2c(Cl)cccc2N1 258049039 573504376 /nfs/dbraw/zinc/50/43/76/573504376.db2.gz FQKXGTLGMKHIRF-LURJTMIESA-N 0 0 181.622 1.876 10 30 ADEERN Cc1n[nH]cc1[C@H]1CCN[C@@H](C#N)C1 259613406 573504377 /nfs/dbraw/zinc/50/43/77/573504377.db2.gz GWJYURDSJVOINQ-DTWKUNHWSA-N 0 0 190.250 1.077 10 30 ADEERN Cc1cc([C@H]2CN[C@@H](C#N)C2)co1 259479495 573504401 /nfs/dbraw/zinc/50/44/01/573504401.db2.gz AEIBBYSMPOTUCD-PSASIEDQSA-N 0 0 176.219 1.557 10 30 ADEERN O=CCCc1cccc2c1COCC2 258050505 573504418 /nfs/dbraw/zinc/50/44/18/573504418.db2.gz KQRWRZPRJQDJLT-UHFFFAOYSA-N 0 0 190.242 1.891 10 30 ADEERN Cc1cc(N(C)C(=O)C#N)ccc1F 258710445 573504431 /nfs/dbraw/zinc/50/44/31/573504431.db2.gz OHMQYLHWWYKDSN-UHFFFAOYSA-N 0 0 192.193 1.621 10 30 ADEERN CN1C[C@H](C#N)[C@H](c2cccnc2)C1 259479488 573504511 /nfs/dbraw/zinc/50/45/11/573504511.db2.gz BSNQZKKMUVAFKG-QWRGUYRKSA-N 0 0 187.246 1.250 10 30 ADEERN SCC1(c2cc[nH]c2)COC1 259110311 573504515 /nfs/dbraw/zinc/50/45/15/573504515.db2.gz FXEITGFGCYEXMV-UHFFFAOYSA-N 0 0 169.249 1.213 10 30 ADEERN C[C@@H]1O[C@@]1(C)C(=O)NC(C)(C)C 238419891 573504643 /nfs/dbraw/zinc/50/46/43/573504643.db2.gz KKOOHNODDVQQJI-IMTBSYHQSA-N 0 0 171.240 1.079 10 30 ADEERN N#Cc1oc(-c2cccnc2)cc1N 259479616 573504767 /nfs/dbraw/zinc/50/47/67/573504767.db2.gz BTCNVJIRMLKXRX-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#C[C@@H]1C[C@@]12CCCOCC2 211868522 573505661 /nfs/dbraw/zinc/50/56/61/573505661.db2.gz DDDVSTJHTBNWTG-IUCAKERBSA-N 0 0 151.209 1.717 10 30 ADEERN CC(C)c1ncc2[nH]nc(C#N)c2n1 259479839 573505938 /nfs/dbraw/zinc/50/59/38/573505938.db2.gz QZFQENQBWVGZEV-UHFFFAOYSA-N 0 0 187.206 1.348 10 30 ADEERN C=C(Cl)[C@H](C)C(C)=O 238419154 573505702 /nfs/dbraw/zinc/50/57/02/573505702.db2.gz OBTBBJNYOVGBMA-BYPYZUCNSA-N 0 0 132.590 1.964 10 30 ADEERN Cc1ccccc1[C@@H](C=O)N(C)C 259479745 573505705 /nfs/dbraw/zinc/50/57/05/573505705.db2.gz KPFGYVLPIZZKSM-LLVKDONJSA-N 0 0 177.247 1.797 10 30 ADEERN C=CC#CC(C)(C#CC=C)[C@@H](C)O 238420131 573505747 /nfs/dbraw/zinc/50/57/47/573505747.db2.gz MZMPUTFZRQEROK-LLVKDONJSA-N 0 0 174.243 1.752 10 30 ADEERN Cc1ccccc1[C@H](C=O)N(C)C 259479747 573505753 /nfs/dbraw/zinc/50/57/53/573505753.db2.gz KPFGYVLPIZZKSM-NSHDSACASA-N 0 0 177.247 1.797 10 30 ADEERN Cc1cc([C@@H]2CN[C@@H](C#N)C2)co1 259479499 573505808 /nfs/dbraw/zinc/50/58/08/573505808.db2.gz AEIBBYSMPOTUCD-WCBMZHEXSA-N 0 0 176.219 1.557 10 30 ADEERN O=C[C@H]1Cc2c(Cl)cccc2N1 258049040 573505813 /nfs/dbraw/zinc/50/58/13/573505813.db2.gz FQKXGTLGMKHIRF-ZCFIWIBFSA-N 0 0 181.622 1.876 10 30 ADEERN C[C@@H]1CC(C)(C)NC(=O)[C@@H]1C#N 238420040 573505834 /nfs/dbraw/zinc/50/58/34/573505834.db2.gz IVYLOWJYJIETRU-RNFRBKRXSA-N 0 0 166.224 1.061 10 30 ADEERN CCC[C@@H](C#N)c1ccncn1 258499958 573505841 /nfs/dbraw/zinc/50/58/41/573505841.db2.gz DHULOVXEQPQRNJ-QMMMGPOBSA-N 0 0 161.208 1.884 10 30 ADEERN N#CCNC(=O)OCC1CCCCC1 258713388 573505955 /nfs/dbraw/zinc/50/59/55/573505955.db2.gz ZCAPOGOQQQZKIE-UHFFFAOYSA-N 0 0 196.250 1.816 10 30 ADEERN C[C@@H]1O[C@@H]1[C@@H](O)C#Cc1ccccc1 238419035 573506321 /nfs/dbraw/zinc/50/63/21/573506321.db2.gz NXSOUXUDEOBOJI-DLOVCJGASA-N 0 0 188.226 1.186 10 30 ADEERN C=CCCN(C)c1ncc[nH]c1=O 308400052 573506372 /nfs/dbraw/zinc/50/63/72/573506372.db2.gz GORRNMUEKSVLJS-UHFFFAOYSA-N 0 0 179.223 1.195 10 30 ADEERN Cc1cc([C@H](C)[C@H](C)C#N)[nH]n1 259480753 573507138 /nfs/dbraw/zinc/50/71/38/573507138.db2.gz AHMIXCJUHZKDQO-HTRCEHHLSA-N 0 0 163.224 1.981 10 30 ADEERN N#Cc1ncnc2c1CCc1[nH]ccc1-2 259613373 573507023 /nfs/dbraw/zinc/50/70/23/573507023.db2.gz GWECAGBIGVGQBB-UHFFFAOYSA-N 0 0 196.213 1.442 10 30 ADEERN N#C[C@@H](N)Cn1ccc2ccoc21 259479453 573507047 /nfs/dbraw/zinc/50/70/47/573507047.db2.gz ADTKCBHQBVUAJM-MRVPVSSYSA-N 0 0 175.191 1.085 10 30 ADEERN C[C@@H]([NH3+])c1cc(Cl)c(C#N)cc1[O-] 238419743 573507075 /nfs/dbraw/zinc/50/70/75/573507075.db2.gz ISMDLOBVRAHVPG-RXMQYKEDSA-N 0 0 196.637 1.937 10 30 ADEERN C[C@H](O)C/N=C/C#Cc1ccccc1 238419984 573507734 /nfs/dbraw/zinc/50/77/34/573507734.db2.gz QTUHGZAWOFGIRE-GJSJWPQCSA-N 0 0 187.242 1.490 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)C1(O)CCCC1 714960657 573507371 /nfs/dbraw/zinc/50/73/71/573507371.db2.gz NBURUWXJWNTANW-NXEZZACHSA-N 0 0 184.279 1.865 10 30 ADEERN CCN(C)N=CC[C@H](C)C(=O)OC 308400510 573507408 /nfs/dbraw/zinc/50/74/08/573507408.db2.gz IEBFGVRHAKILCL-QMMMGPOBSA-N 0 0 186.255 1.123 10 30 ADEERN Cn1cc2c(n1)CC[C@H](C#N)C21CC1 259479239 573507414 /nfs/dbraw/zinc/50/74/14/573507414.db2.gz BRYHJLXJYUDDND-MRVPVSSYSA-N 0 0 187.246 1.538 10 30 ADEERN C=CCC[C@@H](C)OC(=O)CCOC 308399803 573507416 /nfs/dbraw/zinc/50/74/16/573507416.db2.gz GKHXDUKGIPOWME-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN COc1ccc(N(C)CC#N)cc1F 258714349 573507502 /nfs/dbraw/zinc/50/75/02/573507502.db2.gz FRUBPEYEHAPTJH-UHFFFAOYSA-N 0 0 194.209 1.794 10 30 ADEERN N#CCc1n[nH]cc1CC1CCC1 259480723 573507521 /nfs/dbraw/zinc/50/75/21/573507521.db2.gz AGNVHXJRFXTQOK-UHFFFAOYSA-N 0 0 175.235 1.818 10 30 ADEERN Cc1ccc(NC(=O)CCC#N)o1 258715015 573507537 /nfs/dbraw/zinc/50/75/37/573507537.db2.gz OZJAGTYMGRRTQM-UHFFFAOYSA-N 0 0 178.191 1.830 10 30 ADEERN C#CCCOC(=O)[C@@H]1CC[C@@H](F)C1 308400028 573507579 /nfs/dbraw/zinc/50/75/79/573507579.db2.gz HSKYQUKFCUAKSQ-RKDXNWHRSA-N 0 0 184.210 1.691 10 30 ADEERN CO[C@@]12CCC=C1C(=O)CCC2 238418862 573507609 /nfs/dbraw/zinc/50/76/09/573507609.db2.gz AAXZRRNERGEAAP-SNVBAGLBSA-N 0 0 166.220 1.845 10 30 ADEERN C=C[C@]1(CO)[C@@H](O)CCC[C@H]1C 238419850 573507669 /nfs/dbraw/zinc/50/76/69/573507669.db2.gz MWCLBIWHLNKDOF-KXUCPTDWSA-N 0 0 170.252 1.332 10 30 ADEERN CO[C@]12CC[C@@H]1C(C)=CC2=O 238420007 573507676 /nfs/dbraw/zinc/50/76/76/573507676.db2.gz LJJMISMIRKSGPQ-VXNVDRBHSA-N 0 0 152.193 1.311 10 30 ADEERN Cc1ccc(CCN(C)[C@@H](C)C#N)o1 258711002 573507730 /nfs/dbraw/zinc/50/77/30/573507730.db2.gz FHWRDQZPRDRZEW-VIFPVBQESA-N 0 0 192.262 1.974 10 30 ADEERN C[C@H](O)C/N=C/C(F)(F)F 238420005 573507781 /nfs/dbraw/zinc/50/77/81/573507781.db2.gz NHQJTNXHGYWTNW-IMMCFVPVSA-N 0 0 155.119 1.000 10 30 ADEERN CC(=O)C=C(C)NC[C@H](C)O 238419957 573507787 /nfs/dbraw/zinc/50/77/87/573507787.db2.gz AORIZKQTTKEVNL-YDMZFMFOSA-N 0 0 157.213 1.290 10 30 ADEERN Cc1ccc(F)c(O)c1CCC=O 258050271 573507824 /nfs/dbraw/zinc/50/78/24/573507824.db2.gz KMFSZDDZEIGSHA-UHFFFAOYSA-N 0 0 182.194 1.971 10 30 ADEERN Cc1n[nH]cc1[C@@H]1CCN[C@H](C#N)C1 259613403 573507867 /nfs/dbraw/zinc/50/78/67/573507867.db2.gz GWJYURDSJVOINQ-BDAKNGLRSA-N 0 0 190.250 1.077 10 30 ADEERN CO[C@@]12C=C(C)[C@@H](CC=CC1=O)C2 238421471 573510990 /nfs/dbraw/zinc/51/09/90/573510990.db2.gz KRAGLMVFILEOTJ-GXSJLCMTSA-N 0 0 178.231 1.867 10 30 ADEERN CC(C)(C)OC[C@@]1(C)CO1 78518907 573511003 /nfs/dbraw/zinc/51/10/03/573511003.db2.gz RHKIHYUHXQVNNL-QMMMGPOBSA-N 0 0 144.214 1.590 10 30 ADEERN N#Cc1cc(-c2ccc[nH]2)on1 259480536 573511012 /nfs/dbraw/zinc/51/10/12/573511012.db2.gz YFJZZQMOCBGGCF-UHFFFAOYSA-N 0 0 159.148 1.541 10 30 ADEERN C=C[C@H](C)Nc1ccc(OCC)nn1 308602372 573511031 /nfs/dbraw/zinc/51/10/31/573511031.db2.gz ORLWKEFMNMYBGB-QMMMGPOBSA-N 0 0 193.250 1.862 10 30 ADEERN Cc1nc(C[C@H](N)C#N)c(C)s1 259482929 573509460 /nfs/dbraw/zinc/50/94/60/573509460.db2.gz CCLTYZQTKPAYHX-ZETCQYMHSA-N 0 0 181.264 1.153 10 30 ADEERN CCn1c(C#N)nc2c1CCCC2 259482356 573509478 /nfs/dbraw/zinc/50/94/78/573509478.db2.gz AKBMQKXODYAIEK-UHFFFAOYSA-N 0 0 175.235 1.653 10 30 ADEERN C[C@@](N)(CC#N)c1ccccc1F 238421348 573509660 /nfs/dbraw/zinc/50/96/60/573509660.db2.gz YDNQOGICBKKYNN-SNVBAGLBSA-N 0 0 178.210 1.913 10 30 ADEERN CCCC[C@H](C#N)CCC(N)=O 83443896 573509569 /nfs/dbraw/zinc/50/95/69/573509569.db2.gz QSSSMCDPGHPAQA-QMMMGPOBSA-N 0 0 168.240 1.582 10 30 ADEERN Cc1nc([C@@](C)(O)CC#N)cs1 259481730 573511801 /nfs/dbraw/zinc/51/18/01/573511801.db2.gz CABBNFYGNWCELZ-QMMMGPOBSA-N 0 0 182.248 1.573 10 30 ADEERN C=C[C@H](CCC)ON1CCC[C@H]1CO 308610157 573509634 /nfs/dbraw/zinc/50/96/34/573509634.db2.gz XZBKZMZKMDIFFL-WDEREUQCSA-N 0 0 199.294 1.729 10 30 ADEERN C#CCCC(=O)NCc1cncs1 308397330 573509651 /nfs/dbraw/zinc/50/96/51/573509651.db2.gz FUISEWPEQXEEQL-UHFFFAOYSA-N 0 0 194.259 1.173 10 30 ADEERN CCCCC(C)=NN[C@H]1CCOC1 308396562 573509688 /nfs/dbraw/zinc/50/96/88/573509688.db2.gz DOBDQGJCEGODRY-JTQLQIEISA-N 0 0 184.283 1.931 10 30 ADEERN CC(C)N(C)c1ncc(C#N)s1 258729228 573509699 /nfs/dbraw/zinc/50/96/99/573509699.db2.gz MRNZINAOIQYTRL-UHFFFAOYSA-N 0 0 181.264 1.859 10 30 ADEERN COC1CCC(OCC=O)CC1 686254278 573509702 /nfs/dbraw/zinc/50/97/02/573509702.db2.gz NZPKBEIUNDHQQR-UHFFFAOYSA-N 0 0 172.224 1.160 10 30 ADEERN Cc1nc(CCCC#N)no1 107325106 573509734 /nfs/dbraw/zinc/50/97/34/573509734.db2.gz MLTHQQYOBIXGTK-UHFFFAOYSA-N 0 0 151.169 1.224 10 30 ADEERN CC(=O)/C=C/C1=CC[C@H]2CC(=O)[C@H]12 211874997 573509766 /nfs/dbraw/zinc/50/97/66/573509766.db2.gz ZTQHCSIAMPYFEY-CWVBBZIGSA-N 0 0 176.215 1.667 10 30 ADEERN COc1c(O)cccc1[C@@H](C)C=O 257824011 573509863 /nfs/dbraw/zinc/50/98/63/573509863.db2.gz GOWQCEKEMRUNIH-ZETCQYMHSA-N 0 0 180.203 1.703 10 30 ADEERN N#Cc1ccc(-c2nc(CO)c[nH]2)cc1 238673788 573509866 /nfs/dbraw/zinc/50/98/66/573509866.db2.gz POUBAVOOOBJXSV-UHFFFAOYSA-N 0 0 199.213 1.441 10 30 ADEERN Cc1cnc(-c2noc(C#N)c2C)o1 259482680 573509881 /nfs/dbraw/zinc/50/98/81/573509881.db2.gz NXVDBVVPWRCIHI-UHFFFAOYSA-N 0 0 189.174 1.818 10 30 ADEERN CCCC[C@@H](C#N)CCC(N)=O 83443906 573509914 /nfs/dbraw/zinc/50/99/14/573509914.db2.gz QSSSMCDPGHPAQA-MRVPVSSYSA-N 0 0 168.240 1.582 10 30 ADEERN N#CCOC(=O)C[C@H]1C=CCCC1 308396565 573509928 /nfs/dbraw/zinc/50/99/28/573509928.db2.gz DXZCTGNAZBFOLF-VIFPVBQESA-N 0 0 179.219 1.800 10 30 ADEERN Cn1ncc(-c2ccccn2)c1C#N 259482120 573511662 /nfs/dbraw/zinc/51/16/62/573511662.db2.gz RHVCFPXUZNCZGV-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN CCc1nc2c([nH]1)C[C@@H](C#N)CC2=O 259483057 573509950 /nfs/dbraw/zinc/50/99/50/573509950.db2.gz CEUIAMFMQLQMCG-ZCFIWIBFSA-N 0 0 189.218 1.241 10 30 ADEERN COc1c(O)cccc1[C@H](C)C=O 257824010 573510010 /nfs/dbraw/zinc/51/00/10/573510010.db2.gz GOWQCEKEMRUNIH-SSDOTTSWSA-N 0 0 180.203 1.703 10 30 ADEERN CO[C@]12OCCC[C@@H]1C=C[C@@H]2C=O 238421772 573510037 /nfs/dbraw/zinc/51/00/37/573510037.db2.gz UUSDMPYWMUHHLO-BBBLOLIVSA-N 0 0 182.219 1.141 10 30 ADEERN CCO[C@@H](C)CNC(=O)C(C)(C)C#N 126332448 573510086 /nfs/dbraw/zinc/51/00/86/573510086.db2.gz QPUDUNQEIONAPT-QMMMGPOBSA-N 0 0 198.266 1.077 10 30 ADEERN C[C@H](C#N)[C@H](C)NCc1cncn1C 308610543 573510162 /nfs/dbraw/zinc/51/01/62/573510162.db2.gz QNBCYMIOPLKDLU-BDAKNGLRSA-N 0 0 192.266 1.058 10 30 ADEERN N#Cc1onc(-c2cc[nH]c2)c1N 259482092 573510183 /nfs/dbraw/zinc/51/01/83/573510183.db2.gz RHIXPEGMICYYAT-UHFFFAOYSA-N 0 0 174.163 1.124 10 30 ADEERN C#C[C@@H](NC(=O)OCC)C(C)(C)C 308396499 573510203 /nfs/dbraw/zinc/51/02/03/573510203.db2.gz DLCVZROPEAOWDU-MRVPVSSYSA-N 0 0 183.251 1.780 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@@](C)(O)CC 714961249 573510224 /nfs/dbraw/zinc/51/02/24/573510224.db2.gz SQCGEHHAKAVJCL-GUBZILKMSA-N 0 0 172.268 1.721 10 30 ADEERN CCc1cn([C@H](C)C#N)c(=O)[nH]1 259482489 573510286 /nfs/dbraw/zinc/51/02/86/573510286.db2.gz AOZSGOTZXMIDAG-ZCFIWIBFSA-N 0 0 165.196 1.236 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)([C@@H](O)COC)C1 308610713 573510362 /nfs/dbraw/zinc/51/03/62/573510362.db2.gz YCULUQGBSCODGU-OUAUKWLOSA-N 0 0 197.278 1.714 10 30 ADEERN C[C@H](C#N)[C@@H](C)NCc1cncn1C 308610546 573510369 /nfs/dbraw/zinc/51/03/69/573510369.db2.gz QNBCYMIOPLKDLU-RKDXNWHRSA-N 0 0 192.266 1.058 10 30 ADEERN C[C@@H]1C[C@@H](C)[C@@H](CCC=O)C(=O)O1 238420345 573510378 /nfs/dbraw/zinc/51/03/78/573510378.db2.gz IFRCDDFSAHPJAU-IWSPIJDZSA-N 0 0 184.235 1.553 10 30 ADEERN N#CCC[C@@H]1CCSCC1=O 259482437 573511872 /nfs/dbraw/zinc/51/18/72/573511872.db2.gz ANKBGJGJRPBJGM-SSDOTTSWSA-N 0 0 169.249 1.612 10 30 ADEERN CCN(CCC#N)[C@H]1CCO[C@H]1C 308397181 573510434 /nfs/dbraw/zinc/51/04/34/573510434.db2.gz FAKQAYGGJUTYKV-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN C=C1C(=O)CC[C@@]2(C)C(=O)CC[C@@H]12 238420316 573510459 /nfs/dbraw/zinc/51/04/59/573510459.db2.gz PGSDBCPXFUTKGV-GZMMTYOYSA-N 0 0 178.231 1.891 10 30 ADEERN CN[C@@]1(C#N)CCC[C@@H](SC)C1 86604362 573510476 /nfs/dbraw/zinc/51/04/76/573510476.db2.gz KRQDLJFWZKZMRN-BDAKNGLRSA-N 0 0 184.308 1.774 10 30 ADEERN Cc1ncc(-c2occc2C#N)cn1 259483037 573510545 /nfs/dbraw/zinc/51/05/45/573510545.db2.gz CENJAVTYHBYYRG-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN C=CC(C=C)[C@@H](C)O 238421317 573510571 /nfs/dbraw/zinc/51/05/71/573510571.db2.gz HDZUGBDDJQMLBW-ZCFIWIBFSA-N 0 0 112.172 1.355 10 30 ADEERN Cc1c2c(oc(=O)c1C#N)CCC2 259482394 573510643 /nfs/dbraw/zinc/51/06/43/573510643.db2.gz ALQVZLNQYTZDNT-UHFFFAOYSA-N 0 0 175.187 1.309 10 30 ADEERN Cc1cc(-c2cnc(C#N)o2)nn1C 259482935 573510649 /nfs/dbraw/zinc/51/06/49/573510649.db2.gz CCQIFCVQLUNXFH-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN C[C@@H](C#N)[C@@H](C)NCc1cncn1C 308610544 573510658 /nfs/dbraw/zinc/51/06/58/573510658.db2.gz QNBCYMIOPLKDLU-DTWKUNHWSA-N 0 0 192.266 1.058 10 30 ADEERN C=C1C(=O)CC[C@@]2(C)C(=O)CC[C@H]12 238420337 573510805 /nfs/dbraw/zinc/51/08/05/573510805.db2.gz PGSDBCPXFUTKGV-LDYMZIIASA-N 0 0 178.231 1.891 10 30 ADEERN C[C@@](O)(C=O)CCc1cccc(F)c1 257821924 573510869 /nfs/dbraw/zinc/51/08/69/573510869.db2.gz 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/nfs/dbraw/zinc/51/12/70/573511270.db2.gz QURPFYDSHYKANF-UHFFFAOYSA-N 0 0 185.248 1.846 10 30 ADEERN C=CC[C@H](C)[C@H](O)c1ncccn1 714961405 573511300 /nfs/dbraw/zinc/51/13/00/573511300.db2.gz UBTJXRWQDRFGFB-IUCAKERBSA-N 0 0 178.235 1.722 10 30 ADEERN Cc1ccc(C2(C=O)COC2)c(C)c1 258730564 573511320 /nfs/dbraw/zinc/51/13/20/573511320.db2.gz IVABHEUISFHSRO-UHFFFAOYSA-N 0 0 190.242 1.770 10 30 ADEERN N#Cc1n[nH]c(C2CCCC2)c1N 259482459 573511321 /nfs/dbraw/zinc/51/13/21/573511321.db2.gz AOAFLSRPIMYHNJ-UHFFFAOYSA-N 0 0 176.223 1.521 10 30 ADEERN CC[C@H](C#N)C1(CC)COC1 258500456 573511367 /nfs/dbraw/zinc/51/13/67/573511367.db2.gz DWIHHZIAROGHKC-MRVPVSSYSA-N 0 0 153.225 1.963 10 30 ADEERN Cc1cc(-c2cc(C#N)on2)ncn1 259480380 573511402 /nfs/dbraw/zinc/51/14/02/573511402.db2.gz NQGLJOKVDGZQBK-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN C=CCOC(=O)c1cscc1C#N 308396650 573511403 /nfs/dbraw/zinc/51/14/03/573511403.db2.gz FEFBGRMWXVPWIM-UHFFFAOYSA-N 0 0 193.227 1.963 10 30 ADEERN CO[C@H]1CCC[C@@](C#N)(NC(C)C)C1 86604163 573511433 /nfs/dbraw/zinc/51/14/33/573511433.db2.gz GMCDLHPHUMNQKV-WDEREUQCSA-N 0 0 196.294 1.836 10 30 ADEERN C[C@@H](C#N)c1ncc2n1CCCC2 259482347 573511437 /nfs/dbraw/zinc/51/14/37/573511437.db2.gz AJPMXZPHIOLDIP-QMMMGPOBSA-N 0 0 175.235 1.846 10 30 ADEERN CCO[C@H]1CCC[C@@](C#N)(NC)C1 86604180 573511445 /nfs/dbraw/zinc/51/14/45/573511445.db2.gz GYLLAQCWFOTZMK-VHSXEESVSA-N 0 0 182.267 1.447 10 30 ADEERN N#Cc1cc(-c2ccon2)ns1 259482246 573511579 /nfs/dbraw/zinc/51/15/79/573511579.db2.gz RKMGIKACBIDVSO-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN Cc1cnc2c(c1)[C@@H](C#N)NCC2 259482373 573511587 /nfs/dbraw/zinc/51/15/87/573511587.db2.gz ALBUAYBLWJEMGC-SNVBAGLBSA-N 0 0 173.219 1.100 10 30 ADEERN CO[C@H]1CCC[C@](C#N)(NC2CC2)C1 86604170 573511621 /nfs/dbraw/zinc/51/16/21/573511621.db2.gz RRLXMOJISPUWLF-QWRGUYRKSA-N 0 0 194.278 1.590 10 30 ADEERN C[C@@H](C(=O)C(C)(C)C)N(C)CC#N 259482933 573511643 /nfs/dbraw/zinc/51/16/43/573511643.db2.gz CCNZBAXTGKXNSX-QMMMGPOBSA-N 0 0 182.267 1.445 10 30 ADEERN CCN(CCC#N)[C@@H]1CCO[C@@H]1C 308397180 573511681 /nfs/dbraw/zinc/51/16/81/573511681.db2.gz FAKQAYGGJUTYKV-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)c1ncccn1 714961406 573511748 /nfs/dbraw/zinc/51/17/48/573511748.db2.gz UBTJXRWQDRFGFB-RKDXNWHRSA-N 0 0 178.235 1.722 10 30 ADEERN CC(C)(CNCC#N)c1cc[nH]c1 258728738 573511749 /nfs/dbraw/zinc/51/17/49/573511749.db2.gz DZKWMPSVFACIJV-UHFFFAOYSA-N 0 0 177.251 1.405 10 30 ADEERN Cc1nc2cccc(N)n2c1C#N 259482411 573511778 /nfs/dbraw/zinc/51/17/78/573511778.db2.gz AMIJHBDEOQVLES-UHFFFAOYSA-N 0 0 172.191 1.097 10 30 ADEERN Cc1nc(CCC#N)c2n1CCCC2 258727205 573511826 /nfs/dbraw/zinc/51/18/26/573511826.db2.gz YIFHOCPLSXRKOF-UHFFFAOYSA-N 0 0 189.262 1.984 10 30 ADEERN C#CCNC(=O)/C=C\C1=CCCC1 308396649 573511838 /nfs/dbraw/zinc/51/18/38/573511838.db2.gz FEEJIXHZBPPSPL-FPLPWBNLSA-N 0 0 175.231 1.402 10 30 ADEERN C=CCCC[C@@H]1C(=O)OC[C@H](C)[C@@H]1O 308610830 573512343 /nfs/dbraw/zinc/51/23/43/573512343.db2.gz YGWATSLWHJHZLL-GUBZILKMSA-N 0 0 198.262 1.513 10 30 ADEERN CC(C)n1cc(CC=O)cn1 107325476 573512718 /nfs/dbraw/zinc/51/27/18/573512718.db2.gz KXTDGUQPDRLCCH-UHFFFAOYSA-N 0 0 152.197 1.205 10 30 ADEERN N#C[C@@H]1SCCc2scnc21 259482966 573512729 /nfs/dbraw/zinc/51/27/29/573512729.db2.gz CDGXFXWDAKEVSB-LURJTMIESA-N 0 0 182.273 1.997 10 30 ADEERN C[C@H](C#N)c1ncc2n1CCCC2 259482346 573513165 /nfs/dbraw/zinc/51/31/65/573513165.db2.gz AJPMXZPHIOLDIP-MRVPVSSYSA-N 0 0 175.235 1.846 10 30 ADEERN Cc1ccc2c(C#N)nccc2n1 259480705 573512647 /nfs/dbraw/zinc/51/26/47/573512647.db2.gz AFWRLICPOYJCQK-UHFFFAOYSA-N 0 0 169.187 1.810 10 30 ADEERN C#C[C@H](NC(=O)OCC)C(C)(C)C 308396500 573512693 /nfs/dbraw/zinc/51/26/93/573512693.db2.gz DLCVZROPEAOWDU-QMMMGPOBSA-N 0 0 183.251 1.780 10 30 ADEERN CO[C@@H]1CCC[C@@](C#N)(NC2CC2)C1 86604167 573512714 /nfs/dbraw/zinc/51/27/14/573512714.db2.gz RRLXMOJISPUWLF-GHMZBOCLSA-N 0 0 194.278 1.590 10 30 ADEERN C=CCS[C@H](C)C=O 238422268 573512783 /nfs/dbraw/zinc/51/27/83/573512783.db2.gz QNMAXUVYTRLZEE-ZCFIWIBFSA-N 0 0 130.212 1.493 10 30 ADEERN Cc1ccc(C)c(CNCC#N)c1 258728319 573512798 /nfs/dbraw/zinc/51/27/98/573512798.db2.gz GSSBBSRVGBWIJK-UHFFFAOYSA-N 0 0 174.247 1.917 10 30 ADEERN CC(C)CCN(C)C(=O)CCC#N 258719324 573512803 /nfs/dbraw/zinc/51/28/03/573512803.db2.gz PKWCRLBINDZMGI-UHFFFAOYSA-N 0 0 182.267 1.795 10 30 ADEERN N#CCOC(=O)CCCC(F)(F)F 308396931 573512809 /nfs/dbraw/zinc/51/28/09/573512809.db2.gz FIWBWQOHLQRMMJ-UHFFFAOYSA-N 0 0 195.140 1.786 10 30 ADEERN CO[C@@H]1CCC[C@@](C#N)(NC(C)C)C1 86604165 573512816 /nfs/dbraw/zinc/51/28/16/573512816.db2.gz GMCDLHPHUMNQKV-GHMZBOCLSA-N 0 0 196.294 1.836 10 30 ADEERN C[C@H](C=O)CCCC1OCCO1 238422807 573512835 /nfs/dbraw/zinc/51/28/35/573512835.db2.gz DXIGEDXTIVKZRX-QMMMGPOBSA-N 0 0 172.224 1.365 10 30 ADEERN C/C(=N\OCc1ccccc1)[C@@H](C)O 238422105 573512842 /nfs/dbraw/zinc/51/28/42/573512842.db2.gz LRSCHPDUAFPWER-QSARLWQPSA-N 0 0 193.246 1.960 10 30 ADEERN C=CCCC(=O)OCCC1(O)CC1 308396866 573512886 /nfs/dbraw/zinc/51/28/86/573512886.db2.gz FIGOPHYDUNIWLH-UHFFFAOYSA-N 0 0 184.235 1.411 10 30 ADEERN CCN[C@@]1(C#N)CCC[C@H](OC)C1 86604152 573512897 /nfs/dbraw/zinc/51/28/97/573512897.db2.gz HESRNSNUEJMIHH-UWVGGRQHSA-N 0 0 182.267 1.447 10 30 ADEERN C[C@@H]([NH3+])c1cc(F)cc(C#N)c1[O-] 238422021 573512903 /nfs/dbraw/zinc/51/29/03/573512903.db2.gz UYZPRCSULXRBDA-RXMQYKEDSA-N 0 0 180.182 1.423 10 30 ADEERN C=CC[C@H](C)[C@@H](O)c1ncccn1 714961404 573512905 /nfs/dbraw/zinc/51/29/05/573512905.db2.gz UBTJXRWQDRFGFB-DTWKUNHWSA-N 0 0 178.235 1.722 10 30 ADEERN C=C(C)CC(=O)N(C)CC(C)(C)O 308396840 573512908 /nfs/dbraw/zinc/51/29/08/573512908.db2.gz DRXIMAXWDPWBOF-UHFFFAOYSA-N 0 0 185.267 1.182 10 30 ADEERN Cc1ccc(-c2n[nH]cc2C#N)nn1 259482883 573512919 /nfs/dbraw/zinc/51/29/19/573512919.db2.gz CBMCOBRZVVVXFW-UHFFFAOYSA-N 0 0 185.190 1.047 10 30 ADEERN CCN[C@]1(C#N)CCC[C@@H](OC)C1 86604153 573513199 /nfs/dbraw/zinc/51/31/99/573513199.db2.gz HESRNSNUEJMIHH-NXEZZACHSA-N 0 0 182.267 1.447 10 30 ADEERN C#CCCOC(=O)[C@@H]1C[C@@H]1C1CC1 308396974 573513008 /nfs/dbraw/zinc/51/30/08/573513008.db2.gz FMCAIGZPCVWKQV-NXEZZACHSA-N 0 0 178.231 1.599 10 30 ADEERN CCOC(=O)N[C@@](C)(C#N)C1CC1 308396915 573513045 /nfs/dbraw/zinc/51/30/45/573513045.db2.gz DVAZKHCQOGJKQZ-VIFPVBQESA-N 0 0 182.223 1.425 10 30 ADEERN Cc1ccc(NC(=O)CS)o1 258721259 573513058 /nfs/dbraw/zinc/51/30/58/573513058.db2.gz POWPUXQWLPQMQW-UHFFFAOYSA-N 0 0 171.221 1.456 10 30 ADEERN Cc1ncsc1-c1cc(C#N)on1 259482771 573513059 /nfs/dbraw/zinc/51/30/59/573513059.db2.gz NZBPNBHPFTZIRZ-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN C#Cc1cccc([C@H]([NH3+])[C@@H](C)O)c1 238422430 573513065 /nfs/dbraw/zinc/51/30/65/573513065.db2.gz VRGIYNNUQQVZCT-LDYMZIIASA-N 0 0 175.231 1.049 10 30 ADEERN CN(CCC(C)(C)C)C(=O)CS 258723655 573513100 /nfs/dbraw/zinc/51/31/00/573513100.db2.gz QBPYWNXBFKCZIU-UHFFFAOYSA-N 0 0 189.324 1.811 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)([C@H](O)COC)C1 308610708 573513154 /nfs/dbraw/zinc/51/31/54/573513154.db2.gz YCULUQGBSCODGU-GMTAPVOTSA-N 0 0 197.278 1.714 10 30 ADEERN COC[C@@H](C)NN=CCCC1CC1 308397185 573513752 /nfs/dbraw/zinc/51/37/52/573513752.db2.gz FARFLMLGDFACRX-SECBINFHSA-N 0 0 184.283 1.787 10 30 ADEERN C=CCN=NC(C)CCC(=O)OC 308397126 573513331 /nfs/dbraw/zinc/51/33/31/573513331.db2.gz DXBYZUVJEDCZCS-UHFFFAOYSA-N 0 0 184.239 1.091 10 30 ADEERN CC(C)CCCN(C)C(=O)CS 258721250 573513373 /nfs/dbraw/zinc/51/33/73/573513373.db2.gz POIYIENHHORAQM-UHFFFAOYSA-N 0 0 189.324 1.811 10 30 ADEERN C=C[C@@H](CC(=O)CO)c1ccccc1 308602426 573513755 /nfs/dbraw/zinc/51/37/55/573513755.db2.gz VEXBJEPKYSDPLI-JTQLQIEISA-N 0 0 190.242 1.908 10 30 ADEERN CCN(CCC#N)[C@@H]1CCO[C@H]1C 308397182 573513393 /nfs/dbraw/zinc/51/33/93/573513393.db2.gz FAKQAYGGJUTYKV-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN CC1=CC(O)=C(C=O)[C@H](C)C1 238422609 573513757 /nfs/dbraw/zinc/51/37/57/573513757.db2.gz RWPGBMPFYACFFW-HTQZYQBOSA-N 0 0 152.193 1.357 10 30 ADEERN C=C1CC[C@H]2CC(=O)[C@]12OC 238421953 573513426 /nfs/dbraw/zinc/51/34/26/573513426.db2.gz LZIHORLSKMNCQA-CBAPKCEASA-N 0 0 152.193 1.311 10 30 ADEERN CC(=O)CC1=C(C)C[C@@H](C)C1=O 238422341 573513464 /nfs/dbraw/zinc/51/34/64/573513464.db2.gz AYPWNJBJIJYSRO-SSDOTTSWSA-N 0 0 166.220 1.891 10 30 ADEERN CCc1nc(C#N)c(C(F)(F)F)[nH]1 259482879 573513503 /nfs/dbraw/zinc/51/35/03/573513503.db2.gz CBIOPTNGOJXFDD-UHFFFAOYSA-N 0 0 189.140 1.863 10 30 ADEERN Cc1nc(C[C@@H](N)C#N)c(C)s1 259482928 573513526 /nfs/dbraw/zinc/51/35/26/573513526.db2.gz CCLTYZQTKPAYHX-SSDOTTSWSA-N 0 0 181.264 1.153 10 30 ADEERN CN[C@]1(C#N)CCC[C@@H](SC)C1 86604361 573513551 /nfs/dbraw/zinc/51/35/51/573513551.db2.gz KRQDLJFWZKZMRN-RKDXNWHRSA-N 0 0 184.308 1.774 10 30 ADEERN Cn1ccnc1-c1cocc1C#N 259482393 573513597 /nfs/dbraw/zinc/51/35/97/573513597.db2.gz ALPXBFCRVUOHRE-UHFFFAOYSA-N 0 0 173.175 1.552 10 30 ADEERN CCO[C@@H]1CCC[C@](C#N)(NC)C1 86604181 573513600 /nfs/dbraw/zinc/51/36/00/573513600.db2.gz GYLLAQCWFOTZMK-ZJUUUORDSA-N 0 0 182.267 1.447 10 30 ADEERN C[C@@H]1CCC[C@](C)(C=O)C1=O 238423269 573513631 /nfs/dbraw/zinc/51/36/31/573513631.db2.gz IUJVFTGOGKPVBR-VXNVDRBHSA-N 0 0 154.209 1.581 10 30 ADEERN CCCCC(C)=NN[C@@H]1CCOC1 308396566 573513642 /nfs/dbraw/zinc/51/36/42/573513642.db2.gz DOBDQGJCEGODRY-SNVBAGLBSA-N 0 0 184.283 1.931 10 30 ADEERN CCCNN=CCC[C@@H]1CCOC1 308400669 573515544 /nfs/dbraw/zinc/51/55/44/573515544.db2.gz GWXJZGFNMMAICA-SNVBAGLBSA-N 0 0 184.283 1.789 10 30 ADEERN C=C(C)CCO[C@@H]1C=C[C@H](O)[C@@H](C)O1 308603732 573514922 /nfs/dbraw/zinc/51/49/22/573514922.db2.gz VTCUUKATAMERKP-VWYCJHECSA-N 0 0 198.262 1.631 10 30 ADEERN N#Cc1scc2c1CCCO2 259613929 573514928 /nfs/dbraw/zinc/51/49/28/573514928.db2.gz HKBPYKCJDJTKOH-UHFFFAOYSA-N 0 0 165.217 1.945 10 30 ADEERN C=C[C@H](C)[C@H](CO)[C@H]1C=CCC[C@H]1O 308603058 573515059 /nfs/dbraw/zinc/51/50/59/573515059.db2.gz VOTXCPIEVHWVFM-WHOHXGKFSA-N 0 0 196.290 1.744 10 30 ADEERN Cc1ncn2c1CC[C@H](CC#N)C2 259484849 573515107 /nfs/dbraw/zinc/51/51/07/573515107.db2.gz AQIUSPXEHKOANM-SECBINFHSA-N 0 0 175.235 1.668 10 30 ADEERN C=C(C)CCO[C@@H]1C=C[C@H](O)[C@H](C)O1 308603730 573515142 /nfs/dbraw/zinc/51/51/42/573515142.db2.gz VTCUUKATAMERKP-DCAQKATOSA-N 0 0 198.262 1.631 10 30 ADEERN COC1(CC#N)CCOCC1 107326413 573515148 /nfs/dbraw/zinc/51/51/48/573515148.db2.gz LDIKSROISQXSKB-UHFFFAOYSA-N 0 0 155.197 1.096 10 30 ADEERN CN(CC#N)c1cccs1 258728328 573515171 /nfs/dbraw/zinc/51/51/71/573515171.db2.gz GSYSSFLZRCDAHT-UHFFFAOYSA-N 0 0 152.222 1.708 10 30 ADEERN C[C@@H](O)C/C=C/C1=CC(=O)CCC1 238422452 573515183 /nfs/dbraw/zinc/51/51/83/573515183.db2.gz DXOKJBZOSWYSER-OSOUNJMWSA-N 0 0 180.247 1.993 10 30 ADEERN O=C[C@@H](F)COCc1ccccc1 224228494 573515194 /nfs/dbraw/zinc/51/51/94/573515194.db2.gz LPJHUQOJWFPVTP-SNVBAGLBSA-N 0 0 182.194 1.740 10 30 ADEERN C=C[C@H](C)NC(=O)[C@H](C)C=C 238422647 573515227 /nfs/dbraw/zinc/51/52/27/573515227.db2.gz DOTPMBKQQAVDDP-SFYZADRCSA-N 0 0 153.225 1.499 10 30 ADEERN C[C@@H]1CCC[C@](C)(C=O)[C@@H]1C=O 238423282 573515261 /nfs/dbraw/zinc/51/52/61/573515261.db2.gz HHMCSCUEZOJQME-OPRDCNLKSA-N 0 0 168.236 1.827 10 30 ADEERN CN(C(=O)C#N)c1ccccc1F 258721397 573515298 /nfs/dbraw/zinc/51/52/98/573515298.db2.gz PUMPWXCQMYFJBP-UHFFFAOYSA-N 0 0 178.166 1.312 10 30 ADEERN O=CC1(C2CCCC2)COC1 258719859 573515301 /nfs/dbraw/zinc/51/53/01/573515301.db2.gz IIRUXOQHIBUTHU-UHFFFAOYSA-N 0 0 154.209 1.392 10 30 ADEERN C=C1[C@H]([C@H](C)O)C1(C)C 238422379 573515302 /nfs/dbraw/zinc/51/53/02/573515302.db2.gz CXPAQHDYXWEZRY-NKWVEPMBSA-N 0 0 126.199 1.579 10 30 ADEERN CN[C@]1(C#N)CCC[C@H](OC)C1 86604159 573515344 /nfs/dbraw/zinc/51/53/44/573515344.db2.gz OYBUKGNXJGKPHB-DTWKUNHWSA-N 0 0 168.240 1.057 10 30 ADEERN C=C[C@H](CO)NC[C@@H](C#N)C(C)(C)C 717463640 573515354 /nfs/dbraw/zinc/51/53/54/573515354.db2.gz IJSPCKVCIAHKOM-NXEZZACHSA-N 0 0 196.294 1.309 10 30 ADEERN Cc1nccc2ncc(CC#N)n12 259484809 573515369 /nfs/dbraw/zinc/51/53/69/573515369.db2.gz APRPDVYURGSLOQ-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN CC#C[C@H](O)[C@]1(C)C[C@@H]1C 714708218 573515381 /nfs/dbraw/zinc/51/53/81/573515381.db2.gz JLTKFTVLHMTKSW-XHNCKOQMSA-N 0 0 138.210 1.417 10 30 ADEERN C#CCCNc1nccnc1OCC 308603429 573515399 /nfs/dbraw/zinc/51/53/99/573515399.db2.gz OYZOWDLCVYKFSV-UHFFFAOYSA-N 0 0 191.234 1.311 10 30 ADEERN CC(=NN)c1sccc1C 393566225 573515414 /nfs/dbraw/zinc/51/54/14/573515414.db2.gz QFTGWEAKSJQZSF-UHFFFAOYSA-N 0 0 154.238 1.739 10 30 ADEERN CN[C@@]1(C#N)CCC[C@H](OC)C1 86604160 573515427 /nfs/dbraw/zinc/51/54/27/573515427.db2.gz OYBUKGNXJGKPHB-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN CN[C@]1(C#N)CCC[C@@H](OC)C1 86604161 573515455 /nfs/dbraw/zinc/51/54/55/573515455.db2.gz OYBUKGNXJGKPHB-RKDXNWHRSA-N 0 0 168.240 1.057 10 30 ADEERN C=C(C)[C@@]1(O)CC[C@H](C)OC1 401942161 573515458 /nfs/dbraw/zinc/51/54/58/573515458.db2.gz GWKZOAFCFCXDFH-DTWKUNHWSA-N 0 0 156.225 1.493 10 30 ADEERN C=C[C@@H](O)[C@@H](C)c1ccoc1 238422715 573515509 /nfs/dbraw/zinc/51/55/09/573515509.db2.gz PCLNQFVXMIFLCO-IONNQARKSA-N 0 0 152.193 1.930 10 30 ADEERN Cc1cc(CC=O)cs1 83452720 573515548 /nfs/dbraw/zinc/51/55/48/573515548.db2.gz MAVXVKNJQCGQGY-UHFFFAOYSA-N 0 0 140.207 1.798 10 30 ADEERN C=C[C@H](C)[C@H](CO)[C@@H]1C=CCC[C@@H]1O 308603055 573515584 /nfs/dbraw/zinc/51/55/84/573515584.db2.gz VOTXCPIEVHWVFM-BJDJZHNGSA-N 0 0 196.290 1.744 10 30 ADEERN Cc1cnc(CCCC=O)o1 107325826 573515588 /nfs/dbraw/zinc/51/55/88/573515588.db2.gz VZEBLRRZEILBOY-UHFFFAOYSA-N 0 0 153.181 1.505 10 30 ADEERN C#CCONC(=O)[C@H](C)CCCC 308400683 573515652 /nfs/dbraw/zinc/51/56/52/573515652.db2.gz GXXUANZLRUAMJW-SECBINFHSA-N 0 0 183.251 1.494 10 30 ADEERN C=CCSc1ccc(N)c(C#N)n1 642816802 573515686 /nfs/dbraw/zinc/51/56/86/573515686.db2.gz YOAIFPVBCAISGN-UHFFFAOYSA-N 0 0 191.259 1.079 10 30 ADEERN CO[C@@H]1CCC[C@](C#N)(NC2CC2)C1 86604169 573515717 /nfs/dbraw/zinc/51/57/17/573515717.db2.gz RRLXMOJISPUWLF-MNOVXSKESA-N 0 0 194.278 1.590 10 30 ADEERN Cc1coc(-c2nn(C)cc2C#N)n1 259484608 573515732 /nfs/dbraw/zinc/51/57/32/573515732.db2.gz CIFVCNPKDRXNCJ-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN Cc1ncc(C#N)c(-n2ccnc2C)n1 308868527 573515832 /nfs/dbraw/zinc/51/58/32/573515832.db2.gz LWSPUPOZJZWPAU-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN C[C@@H]1N/C(=N/O)c2ccccc2N1 238423106 573515852 /nfs/dbraw/zinc/51/58/52/573515852.db2.gz QUBBNYLPRXCOCU-LURJTMIESA-N 0 0 177.207 1.184 10 30 ADEERN CC(C)n1cnc(CC=O)c1 107325478 573515909 /nfs/dbraw/zinc/51/59/09/573515909.db2.gz RPCORQIFQZZCLL-UHFFFAOYSA-N 0 0 152.197 1.205 10 30 ADEERN Cc1ccc(N)c2ccc(C#N)n12 259613905 573515999 /nfs/dbraw/zinc/51/59/99/573515999.db2.gz HJQGROFWNBAWOJ-UHFFFAOYSA-N 0 0 171.203 1.702 10 30 ADEERN Cc1nc(C)n(-c2ccnc(C#N)c2)n1 61815239 573516073 /nfs/dbraw/zinc/51/60/73/573516073.db2.gz DDJBLJXNPGTSCG-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN C[C@]12CCC(=O)C=C1CNC(=O)CC2 238422128 573516086 /nfs/dbraw/zinc/51/60/86/573516086.db2.gz WWJGTTYCGAWJHI-LLVKDONJSA-N 0 0 193.246 1.192 10 30 ADEERN C[C@@H]1CCC[C@](C)(C#N)C1=O 238423044 573516094 /nfs/dbraw/zinc/51/60/94/573516094.db2.gz MPIRFOFKWOSQOT-VXNVDRBHSA-N 0 0 151.209 1.905 10 30 ADEERN N#C[C@H]1CCN[C@H](c2cocn2)C1 259484829 573516127 /nfs/dbraw/zinc/51/61/27/573516127.db2.gz APZIGJYBCIGLFJ-YUMQZZPRSA-N 0 0 177.207 1.239 10 30 ADEERN C=C[C@H](CO)NC[C@H](C#N)C(C)(C)C 717463642 573516162 /nfs/dbraw/zinc/51/61/62/573516162.db2.gz IJSPCKVCIAHKOM-VHSXEESVSA-N 0 0 196.294 1.309 10 30 ADEERN Cc1scnc1[C@H](O)CC#N 259485035 573516174 /nfs/dbraw/zinc/51/61/74/573516174.db2.gz ASXLXEKRCGNHKB-ZCFIWIBFSA-N 0 0 168.221 1.399 10 30 ADEERN Cc1n[nH]cc1-n1ncc(C#N)c1C 259484524 573518238 /nfs/dbraw/zinc/51/82/38/573518238.db2.gz CFPXEKLWFXDZID-UHFFFAOYSA-N 0 0 187.206 1.084 10 30 ADEERN C[C@@]12C[C@@H](C#N)[C@@](C)(CCC1=O)O2 238422898 573516200 /nfs/dbraw/zinc/51/62/00/573516200.db2.gz YCRBUQQNVVIREY-FXBDTBDDSA-N 0 0 179.219 1.427 10 30 ADEERN COc1cccc(C2(S)COC2)c1 258738977 573516227 /nfs/dbraw/zinc/51/62/27/573516227.db2.gz QBPUCZAROFMZLQ-UHFFFAOYSA-N 0 0 196.271 1.851 10 30 ADEERN CC(C)N1CC[C@H](C#N)OC1=O 259486581 573516239 /nfs/dbraw/zinc/51/62/39/573516239.db2.gz ZKDMFDURTGIGOK-SSDOTTSWSA-N 0 0 168.196 1.129 10 30 ADEERN N#Cc1cncc(-c2ccncc2)n1 259484533 573516401 /nfs/dbraw/zinc/51/64/01/573516401.db2.gz CGBLCNVNEIHEIF-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN C[C@@H]1CNc2cccc(CC=O)c21 258046618 573516463 /nfs/dbraw/zinc/51/64/63/573516463.db2.gz KXRQXTJDFJNBBT-MRVPVSSYSA-N 0 0 175.231 1.957 10 30 ADEERN C=C(C)[C@@]1(O)CC[C@@H](C)OC1 401942163 573516566 /nfs/dbraw/zinc/51/65/66/573516566.db2.gz GWKZOAFCFCXDFH-RKDXNWHRSA-N 0 0 156.225 1.493 10 30 ADEERN CCCNN=CCC[C@H]1CCOC1 308400668 573516648 /nfs/dbraw/zinc/51/66/48/573516648.db2.gz GWXJZGFNMMAICA-JTQLQIEISA-N 0 0 184.283 1.789 10 30 ADEERN C#CCONC(=O)[C@@H](C)CCCC 308400684 573516698 /nfs/dbraw/zinc/51/66/98/573516698.db2.gz GXXUANZLRUAMJW-VIFPVBQESA-N 0 0 183.251 1.494 10 30 ADEERN CC(C)N1CC[C@@H](C#N)OC1=O 259486583 573516763 /nfs/dbraw/zinc/51/67/63/573516763.db2.gz ZKDMFDURTGIGOK-ZETCQYMHSA-N 0 0 168.196 1.129 10 30 ADEERN CCN1CCC(C#N)(C#N)CC1 259483690 573516767 /nfs/dbraw/zinc/51/67/67/573516767.db2.gz ZDMKMQFPFMBOBU-UHFFFAOYSA-N 0 0 163.224 1.136 10 30 ADEERN N#C[C@@H]1CCN[C@@H](c2cocn2)C1 259484821 573516776 /nfs/dbraw/zinc/51/67/76/573516776.db2.gz APZIGJYBCIGLFJ-HTQZYQBOSA-N 0 0 177.207 1.239 10 30 ADEERN O=CCc1ccc2oncc2c1 107327130 573516854 /nfs/dbraw/zinc/51/68/54/573516854.db2.gz HEMKZXFKDYTIQX-UHFFFAOYSA-N 0 0 161.160 1.569 10 30 ADEERN N#CC1(C(=O)Nc2ccc[nH]2)CCC1 258732643 573516856 /nfs/dbraw/zinc/51/68/56/573516856.db2.gz JAORTWCXGCTIFZ-UHFFFAOYSA-N 0 0 189.218 1.647 10 30 ADEERN C[C@H](CC#N)N(C)[C@@H]1CCC(=O)C1 86618493 573516859 /nfs/dbraw/zinc/51/68/59/573516859.db2.gz SBISNEVCLWXSLL-RKDXNWHRSA-N 0 0 180.251 1.342 10 30 ADEERN CN(C(=O)C#N)C1CCCCC1 258732899 573516970 /nfs/dbraw/zinc/51/69/70/573516970.db2.gz RENFVNXSISIUQK-UHFFFAOYSA-N 0 0 166.224 1.301 10 30 ADEERN C=C[C@@H](CO)NC[C@@H](C#N)C(C)(C)C 717463643 573516971 /nfs/dbraw/zinc/51/69/71/573516971.db2.gz IJSPCKVCIAHKOM-ZJUUUORDSA-N 0 0 196.294 1.309 10 30 ADEERN O=CCc1ccc2ocnc2c1 107327136 573517089 /nfs/dbraw/zinc/51/70/89/573517089.db2.gz YMDCOPHNQHKMHV-UHFFFAOYSA-N 0 0 161.160 1.569 10 30 ADEERN N#Cc1cc(O)c2[nH]ccc2c1 259613981 573517093 /nfs/dbraw/zinc/51/70/93/573517093.db2.gz FCSHQXLUSZIUMX-UHFFFAOYSA-N 0 0 158.160 1.745 10 30 ADEERN C=C[C@H](O)[C@H]1CCCC[C@H]1OC(C)=O 308605185 573517121 /nfs/dbraw/zinc/51/71/21/573517121.db2.gz WGDBBIMSXUMVQO-OUAUKWLOSA-N 0 0 198.262 1.655 10 30 ADEERN N#CCCC(=O)NCC1CCCCC1 258730998 573517135 /nfs/dbraw/zinc/51/71/35/573517135.db2.gz QXUIGQXCLVSOTC-UHFFFAOYSA-N 0 0 194.278 1.987 10 30 ADEERN CCc1ccc(O)c(CC=O)c1 107328141 573517141 /nfs/dbraw/zinc/51/71/41/573517141.db2.gz OVASIQGOKUBPHX-UHFFFAOYSA-N 0 0 164.204 1.696 10 30 ADEERN Cc1c[nH]c2c(C#N)ccc(N)c12 259613950 573517210 /nfs/dbraw/zinc/51/72/10/573517210.db2.gz HKLLOLIFBFMEEP-UHFFFAOYSA-N 0 0 171.203 1.930 10 30 ADEERN CCNC(=S)NN=C(C)C=C(C)C 308400705 573517254 /nfs/dbraw/zinc/51/72/54/573517254.db2.gz GZHIZCCQBAWEDE-UHFFFAOYSA-N 0 0 199.323 1.813 10 30 ADEERN C=C[C@H](O)[C@@H]1CCCC[C@@H]1OC(C)=O 308605175 573517403 /nfs/dbraw/zinc/51/74/03/573517403.db2.gz WGDBBIMSXUMVQO-DCAQKATOSA-N 0 0 198.262 1.655 10 30 ADEERN Cc1scnc1[C@@H](O)CC#N 259485031 573517410 /nfs/dbraw/zinc/51/74/10/573517410.db2.gz ASXLXEKRCGNHKB-LURJTMIESA-N 0 0 168.221 1.399 10 30 ADEERN C=CC[C@@H]1C[C@@H](C)[C@@H](O)C1=O 238423872 573517422 /nfs/dbraw/zinc/51/74/22/573517422.db2.gz RIVYWVOVCZHZPO-BWZBUEFSSA-N 0 0 154.209 1.149 10 30 ADEERN OCc1cc(OC[C@H]2CO2)ccc1F 308603758 573517463 /nfs/dbraw/zinc/51/74/63/573517463.db2.gz VUBSNYBZWJNURM-VIFPVBQESA-N 0 0 198.193 1.096 10 30 ADEERN O=CCc1ccc2ccnn2c1 107327014 573517480 /nfs/dbraw/zinc/51/74/80/573517480.db2.gz ADYPRGMAGYVLKT-UHFFFAOYSA-N 0 0 160.176 1.076 10 30 ADEERN C[C@@H]1O[C@H]1[C@@H](O)C#Cc1ccccc1 238423460 573517523 /nfs/dbraw/zinc/51/75/23/573517523.db2.gz NXSOUXUDEOBOJI-ZMLRMANQSA-N 0 0 188.226 1.186 10 30 ADEERN O=CCc1ccnn1C1CCC1 107328163 573517548 /nfs/dbraw/zinc/51/75/48/573517548.db2.gz FLGJUBJYTOWJCM-UHFFFAOYSA-N 0 0 164.208 1.350 10 30 ADEERN COC(=O)C1=C(O)CCCC1 135728593 573517552 /nfs/dbraw/zinc/51/75/52/573517552.db2.gz MCVQNWXMAZHVGA-VURMDHGXSA-N 0 0 156.181 1.546 10 30 ADEERN N#CC(=O)Nc1cccs1 258740489 573517601 /nfs/dbraw/zinc/51/76/01/573517601.db2.gz SCTQWIDAXYWYER-UHFFFAOYSA-N 0 0 152.178 1.210 10 30 ADEERN O=CCc1ccc2[nH]cnc2c1 107327030 573517697 /nfs/dbraw/zinc/51/76/97/573517697.db2.gz NJCDMYCIZSANBX-UHFFFAOYSA-N 0 0 160.176 1.304 10 30 ADEERN O=CCc1ncn2ccccc12 107327020 573517739 /nfs/dbraw/zinc/51/77/39/573517739.db2.gz AJCIMOADEBZUIQ-UHFFFAOYSA-N 0 0 160.176 1.076 10 30 ADEERN Cc1nc(C#N)c(-c2cnoc2)o1 259485078 573517741 /nfs/dbraw/zinc/51/77/41/573517741.db2.gz ATKRZYHZFWONEU-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN C=C[C@H](O)[C@@H]1CCCC[C@H]1OC(C)=O 308605180 573517743 /nfs/dbraw/zinc/51/77/43/573517743.db2.gz WGDBBIMSXUMVQO-GARJFASQSA-N 0 0 198.262 1.655 10 30 ADEERN CC(C)c1cc(CC=O)ncn1 107328168 573517840 /nfs/dbraw/zinc/51/78/40/573517840.db2.gz QFMGVGGFSOFIJI-UHFFFAOYSA-N 0 0 164.208 1.341 10 30 ADEERN C=CC[C@@H]1CC[C@H]([C@H](O)C=C)O1 215232503 573517867 /nfs/dbraw/zinc/51/78/67/573517867.db2.gz UAMQYKRHHGNEJF-OPRDCNLKSA-N 0 0 168.236 1.657 10 30 ADEERN C=C1CC[C@@H]1[C@H](C)O 238423509 573517878 /nfs/dbraw/zinc/51/78/78/573517878.db2.gz IYMVJDPEZFYAIR-BQBZGAKWSA-N 0 0 112.172 1.333 10 30 ADEERN N#CC[C@@H]1CCCc2c1nc[nH]c2=O 259484551 573517883 /nfs/dbraw/zinc/51/78/83/573517883.db2.gz CGUNGKDUBKBUMK-ZETCQYMHSA-N 0 0 189.218 1.516 10 30 ADEERN CC#C[C@H](O)[C@@]1(C)C[C@H]1C 714708213 573517892 /nfs/dbraw/zinc/51/78/92/573517892.db2.gz JLTKFTVLHMTKSW-VGMNWLOBSA-N 0 0 138.210 1.417 10 30 ADEERN O=CCc1cnc2ccccn12 107326988 573517885 /nfs/dbraw/zinc/51/78/85/573517885.db2.gz GLZAOBQGCBLPNL-UHFFFAOYSA-N 0 0 160.176 1.076 10 30 ADEERN C#CC1=C([C@@H](C)O)CCCC1 238423574 573517907 /nfs/dbraw/zinc/51/79/07/573517907.db2.gz JVJKRIKIGHRDSR-MRVPVSSYSA-N 0 0 150.221 1.871 10 30 ADEERN COc1ccc(O)cc1[C@@](C)(F)C=O 257823156 573517915 /nfs/dbraw/zinc/51/79/15/573517915.db2.gz GNKNABTZFSQREN-JTQLQIEISA-N 0 0 198.193 1.784 10 30 ADEERN C[C@H](O)CC#CC#CC1=CCCC1 238423560 573517920 /nfs/dbraw/zinc/51/79/20/573517920.db2.gz BYNGPAFJLFCKAO-NSHDSACASA-N 0 0 174.243 1.874 10 30 ADEERN C#Cc1ccccc1C#CC[C@H](C)O 238424291 573518437 /nfs/dbraw/zinc/51/84/37/573518437.db2.gz UMQRITGCIQSGLG-NSHDSACASA-N 0 0 184.238 1.790 10 30 ADEERN C=CCO[C@@H]1CCC(=O)C1 86619653 573517971 /nfs/dbraw/zinc/51/79/71/573517971.db2.gz IWGBCJOYECSIRR-MRVPVSSYSA-N 0 0 140.182 1.311 10 30 ADEERN CC(=O)C1=C[C@H](C)O[C@](C)(O)C1 238423984 573518022 /nfs/dbraw/zinc/51/80/22/573518022.db2.gz DUSXRZNYRDFLAV-RCOVLWMOSA-N 0 0 170.208 1.019 10 30 ADEERN COc1cc([C@H](N)CC#N)cs1 238424123 573518027 /nfs/dbraw/zinc/51/80/27/573518027.db2.gz KTBHWXJAGAXLEI-SSDOTTSWSA-N 0 0 182.248 1.670 10 30 ADEERN Cc1ccsc1NCC#N 258731045 573518054 /nfs/dbraw/zinc/51/80/54/573518054.db2.gz GYUCJYIHCFSJOF-UHFFFAOYSA-N 0 0 152.222 1.992 10 30 ADEERN C=CC(=O)[C@H](C)[C@H]1CC=CC1=O 238424675 573518081 /nfs/dbraw/zinc/51/80/81/573518081.db2.gz WLHLIGCRUHEXAE-HTQZYQBOSA-N 0 0 164.204 1.523 10 30 ADEERN CCN(C)c1c(C#N)noc1C1CC1 259484080 573518102 /nfs/dbraw/zinc/51/81/02/573518102.db2.gz RRUMVDLOEOMEGB-UHFFFAOYSA-N 0 0 191.234 1.880 10 30 ADEERN C[C@H]([NH3+])c1ccc(C#N)c(F)c1[O-] 238424230 573518123 /nfs/dbraw/zinc/51/81/23/573518123.db2.gz ZKFKSWOBIXBXRJ-YFKPBYRVSA-N 0 0 180.182 1.423 10 30 ADEERN CC1=C([C@@H](C)O)C(=O)CCC1 238423732 573518426 /nfs/dbraw/zinc/51/84/26/573518426.db2.gz MPXMSVBSOFDTSU-SSDOTTSWSA-N 0 0 154.209 1.437 10 30 ADEERN CC1(CCC#N)COC1 258732982 573518386 /nfs/dbraw/zinc/51/83/86/573518386.db2.gz PPQBMPLMNQCLPP-UHFFFAOYSA-N 0 0 125.171 1.327 10 30 ADEERN Cc1cnc(-n2cc(C#N)c(C)n2)o1 259484649 573518456 /nfs/dbraw/zinc/51/84/56/573518456.db2.gz CJECPIORBMBLDF-UHFFFAOYSA-N 0 0 188.190 1.349 10 30 ADEERN CN1CC[C@H](C#N)[C@H]1C(F)(F)F 259484662 573518465 /nfs/dbraw/zinc/51/84/65/573518465.db2.gz CJJFRWSZYZQXOV-RITPCOANSA-N 0 0 178.157 1.393 10 30 ADEERN C=C1CCC[C@@H]1[C@H](C)O 238423689 573518503 /nfs/dbraw/zinc/51/85/03/573518503.db2.gz TVEKLNBXFNSLSX-YUMQZZPRSA-N 0 0 126.199 1.724 10 30 ADEERN C=C[C@H](O)[C@H]1CCCC[C@@H]1OC(C)=O 308605189 573518563 /nfs/dbraw/zinc/51/85/63/573518563.db2.gz WGDBBIMSXUMVQO-VWYCJHECSA-N 0 0 198.262 1.655 10 30 ADEERN C[C@@H]1C[C@@H](CCC=O)OC(=O)O1 238424272 573518594 /nfs/dbraw/zinc/51/85/94/573518594.db2.gz QJBVMKFHPXGMEZ-RNFRBKRXSA-N 0 0 172.180 1.280 10 30 ADEERN C=C(C[C@H](C)O)c1cccnc1 238424679 573518600 /nfs/dbraw/zinc/51/86/00/573518600.db2.gz PKAGIAVNKFVKHR-VIFPVBQESA-N 0 0 163.220 1.866 10 30 ADEERN COc1nccc(C)c1CC=O 238424044 573518610 /nfs/dbraw/zinc/51/86/10/573518610.db2.gz LIHPZVNSMDYFCM-UHFFFAOYSA-N 0 0 165.192 1.140 10 30 ADEERN COc1nccc(CC#N)c1F 238424822 573518639 /nfs/dbraw/zinc/51/86/39/573518639.db2.gz QWZOFCZWEGAPPW-UHFFFAOYSA-N 0 0 166.155 1.295 10 30 ADEERN C[C@H](O)CC#CC1(O)CCCCC1 238423685 573521350 /nfs/dbraw/zinc/52/13/50/573521350.db2.gz AZYHKLBTGGQPPF-JTQLQIEISA-N 0 0 182.263 1.456 10 30 ADEERN O=CCc1cccc2c1OCC2 107327555 573521353 /nfs/dbraw/zinc/52/13/53/573521353.db2.gz MAZFAZPWJYNWJM-UHFFFAOYSA-N 0 0 162.188 1.363 10 30 ADEERN N#CCC1(c2cccs2)COC1 258738959 573519948 /nfs/dbraw/zinc/51/99/48/573519948.db2.gz QAXPCZOEAFQQPZ-UHFFFAOYSA-N 0 0 179.244 1.930 10 30 ADEERN C[C@@H](C#N)NC[C@@]1(O)CCC[C@@H](C)C1 83469707 573519990 /nfs/dbraw/zinc/51/99/90/573519990.db2.gz MTMKKYZJDUYKGF-OUAUKWLOSA-N 0 0 196.294 1.429 10 30 ADEERN O=CCc1cccc2ccnn12 107327012 573520002 /nfs/dbraw/zinc/52/00/02/573520002.db2.gz FEJFYMXZGZPEPG-UHFFFAOYSA-N 0 0 160.176 1.076 10 30 ADEERN Cc1cc2n(n1)[C@H](C=O)CCC2 107328313 573520104 /nfs/dbraw/zinc/52/01/04/573520104.db2.gz GTLQOXDFTBPHFJ-VIFPVBQESA-N 0 0 164.208 1.268 10 30 ADEERN O=CCc1ccc2n[nH]cc2c1 107326983 573520112 /nfs/dbraw/zinc/52/01/12/573520112.db2.gz OMDSYOPQPCBANL-UHFFFAOYSA-N 0 0 160.176 1.304 10 30 ADEERN C[C@H](C#N)NCc1cc[nH]c1 258731205 573520136 /nfs/dbraw/zinc/52/01/36/573520136.db2.gz HAHBUPQROZREKJ-SSDOTTSWSA-N 0 0 149.197 1.016 10 30 ADEERN COc1c(N)cc(C#N)nc1C(F)F 238423767 573520212 /nfs/dbraw/zinc/52/02/12/573520212.db2.gz AUTFJXNFRIYZTB-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN O=CCc1cnn2ccccc12 107327010 573520215 /nfs/dbraw/zinc/52/02/15/573520215.db2.gz ACDPLFFUODDVSR-UHFFFAOYSA-N 0 0 160.176 1.076 10 30 ADEERN Cc1cccc(C)c1NC(=O)C#N 258735272 573520235 /nfs/dbraw/zinc/52/02/35/573520235.db2.gz MZFSHPACFLVWPP-UHFFFAOYSA-N 0 0 174.203 1.766 10 30 ADEERN C=C[C@H](C)[C@H](CO)[C@H]1C=CCC[C@@H]1O 308603057 573520306 /nfs/dbraw/zinc/52/03/06/573520306.db2.gz VOTXCPIEVHWVFM-USZNOCQGSA-N 0 0 196.290 1.744 10 30 ADEERN Cn1ncc(CC=O)c1C1CC1 107328155 573520309 /nfs/dbraw/zinc/52/03/09/573520309.db2.gz JIMFCUZKFXDYGB-UHFFFAOYSA-N 0 0 164.208 1.039 10 30 ADEERN CCc1ccc(CNC(=O)C#N)cc1 258731258 573520345 /nfs/dbraw/zinc/52/03/45/573520345.db2.gz QZZUDVPHMQFJQR-UHFFFAOYSA-N 0 0 188.230 1.389 10 30 ADEERN N#CCC[C@@H]1CCc2c[nH]nc2C1 259613958 573520346 /nfs/dbraw/zinc/52/03/46/573520346.db2.gz HKMURESFVDCZAY-MRVPVSSYSA-N 0 0 175.235 1.818 10 30 ADEERN Cc1cc2n(n1)CCC[C@@H]2C=O 107328325 573520358 /nfs/dbraw/zinc/52/03/58/573520358.db2.gz FHKBNMMUSMEOKT-MRVPVSSYSA-N 0 0 164.208 1.268 10 30 ADEERN C[C@@H]1O[C@H](CC=O)C[C@@H](C)O1 238424009 573520371 /nfs/dbraw/zinc/52/03/71/573520371.db2.gz VWOJWYJGGUHWCW-GJMOJQLCSA-N 0 0 158.197 1.115 10 30 ADEERN CO[C@]1(C)CC[C@@H]2CC(=O)C=C21 238423668 573520513 /nfs/dbraw/zinc/52/05/13/573520513.db2.gz PNMWRWONYNUSBE-GMSGAONNSA-N 0 0 166.220 1.701 10 30 ADEERN Cc1cc2n(n1)CCC[C@H]2C=O 107328326 573520578 /nfs/dbraw/zinc/52/05/78/573520578.db2.gz FHKBNMMUSMEOKT-QMMMGPOBSA-N 0 0 164.208 1.268 10 30 ADEERN C[C@@H](F)Cn1cccc1C#N 211880074 573520585 /nfs/dbraw/zinc/52/05/85/573520585.db2.gz PTSKVEINUMTRQM-SSDOTTSWSA-N 0 0 152.172 1.718 10 30 ADEERN C[C@H](C#N)NCC1(O)CCCCCC1 83470937 573520599 /nfs/dbraw/zinc/52/05/99/573520599.db2.gz PSMUDDYYDHZDLC-SNVBAGLBSA-N 0 0 196.294 1.573 10 30 ADEERN C[C@H]1CNc2cccc(CC=O)c21 258046624 573520600 /nfs/dbraw/zinc/52/06/00/573520600.db2.gz KXRQXTJDFJNBBT-QMMMGPOBSA-N 0 0 175.231 1.957 10 30 ADEERN C[C@@H]1CCC[C@](O)(C#CCO)[C@@H]1C 238424156 573520640 /nfs/dbraw/zinc/52/06/40/573520640.db2.gz FYMPAWJHGRWZQM-MXWKQRLJSA-N 0 0 182.263 1.169 10 30 ADEERN C[C@H](O)CC(=O)C#C[Si](C)(C)C 238424738 573520667 /nfs/dbraw/zinc/52/06/67/573520667.db2.gz ASDNRPQLKYDODQ-QMMMGPOBSA-N 0 0 184.311 1.207 10 30 ADEERN C=CCC[C@@H]1C[C@@H](C)NC1=O 238424207 573520675 /nfs/dbraw/zinc/52/06/75/573520675.db2.gz DAGGZLLWRKKSTJ-HTQZYQBOSA-N 0 0 153.225 1.477 10 30 ADEERN C[C@@H](C#N)C(F)F 257826727 573520684 /nfs/dbraw/zinc/52/06/84/573520684.db2.gz HJGGKFDLSAOZNM-VKHMYHEASA-N 0 0 105.087 1.411 10 30 ADEERN CO[C@]1(C)CC[C@H]2CC(=O)C=C21 238423744 573520719 /nfs/dbraw/zinc/52/07/19/573520719.db2.gz PNMWRWONYNUSBE-OIBJUYFYSA-N 0 0 166.220 1.701 10 30 ADEERN CC1CC(=O)C(O)C(=O)C1 238424634 573520727 /nfs/dbraw/zinc/52/07/27/573520727.db2.gz RAVMTTWOWXYCBN-SCSAIBSYSA-N 0 0 142.154 1.313 10 30 ADEERN C[C@@H](O)C1=CCCCCC1=O 238424334 573520748 /nfs/dbraw/zinc/52/07/48/573520748.db2.gz GQYFNNZMAGDOKO-SSDOTTSWSA-N 0 0 154.209 1.437 10 30 ADEERN C#CC[C@@H](C)CCCCO 238424283 573520798 /nfs/dbraw/zinc/52/07/98/573520798.db2.gz WFQZAQMKFIQVHT-SECBINFHSA-N 0 0 140.226 1.808 10 30 ADEERN C=C(C)C#CC#CC[C@H](C)O 238423510 573520860 /nfs/dbraw/zinc/52/08/60/573520860.db2.gz LDUHXBJDZAPXRM-JTQLQIEISA-N 0 0 148.205 1.340 10 30 ADEERN Cc1cc2n(n1)[C@@H](C=O)CCC2 107328315 573520864 /nfs/dbraw/zinc/52/08/64/573520864.db2.gz GTLQOXDFTBPHFJ-SECBINFHSA-N 0 0 164.208 1.268 10 30 ADEERN C[C@H]([NH3+])c1ccc(C#N)cc1[O-] 238424417 573520884 /nfs/dbraw/zinc/52/08/84/573520884.db2.gz BYYBIMKWJCORJF-LURJTMIESA-N 0 0 162.192 1.284 10 30 ADEERN O=CCc1cnn(C2CCC2)c1 107328159 573520894 /nfs/dbraw/zinc/52/08/94/573520894.db2.gz AVTLCIOZIPRIHV-UHFFFAOYSA-N 0 0 164.208 1.350 10 30 ADEERN Cc1ncccc1C#CC[C@H](C)O 238424311 573520962 /nfs/dbraw/zinc/52/09/62/573520962.db2.gz CYESXPZAQWEKDZ-VIFPVBQESA-N 0 0 175.231 1.512 10 30 ADEERN CN(CCC1CCCCC1)C(=O)C#N 258738837 573520970 /nfs/dbraw/zinc/52/09/70/573520970.db2.gz SAWCZVFPPQNPJI-UHFFFAOYSA-N 0 0 194.278 1.939 10 30 ADEERN COc1ccc(OC)c([C@@H](F)C=O)c1 257826793 573520987 /nfs/dbraw/zinc/52/09/87/573520987.db2.gz HQLDRBVPOMNCRM-VIFPVBQESA-N 0 0 198.193 1.913 10 30 ADEERN C[C@@H]1O[C@]1(C)C(=O)NC(C)(C)C 238424165 573521033 /nfs/dbraw/zinc/52/10/33/573521033.db2.gz KKOOHNODDVQQJI-RCOVLWMOSA-N 0 0 171.240 1.079 10 30 ADEERN O=CCc1cccn2nccc12 107327018 573521050 /nfs/dbraw/zinc/52/10/50/573521050.db2.gz HWPWHXWBEZHCEM-UHFFFAOYSA-N 0 0 160.176 1.076 10 30 ADEERN CC1=CC(=O)[C@@H]([C@H](C)O)CC1 238423437 573521078 /nfs/dbraw/zinc/52/10/78/573521078.db2.gz DWLQCFLAISPSEP-JGVFFNPUSA-N 0 0 154.209 1.293 10 30 ADEERN N#CCc1ccc(-c2ccno2)[nH]1 259486879 573521093 /nfs/dbraw/zinc/52/10/93/573521093.db2.gz AVUBHKAZRAYULI-UHFFFAOYSA-N 0 0 173.175 1.736 10 30 ADEERN Cc1ccc(CC=O)c(O)c1C 107328139 573521103 /nfs/dbraw/zinc/52/11/03/573521103.db2.gz FNACCSDELFIQDB-UHFFFAOYSA-N 0 0 164.204 1.750 10 30 ADEERN Cn1cc(-c2ccncc2)nc1CC#N 259487707 573521110 /nfs/dbraw/zinc/52/11/10/573521110.db2.gz OHSGBKYFFOFGKH-UHFFFAOYSA-N 0 0 198.229 1.548 10 30 ADEERN C[C@H]([NH3+])c1ccc(C#N)cc1C(=O)[O-] 238424346 573521160 /nfs/dbraw/zinc/52/11/60/573521160.db2.gz FHDTXUNNSFSSCK-LURJTMIESA-N 0 0 190.202 1.276 10 30 ADEERN Cc1nc(-c2noc(C#N)c2C)c[nH]1 259485454 573521205 /nfs/dbraw/zinc/52/12/05/573521205.db2.gz OEBQCDLIGNUKDU-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN O=C1C=CCCC[C@@H]2C[C@@H]12 238675199 573521229 /nfs/dbraw/zinc/52/12/29/573521229.db2.gz CSTVCIGDVZDPFC-HTQZYQBOSA-N 0 0 136.194 1.932 10 30 ADEERN N#CCNc1ccc2[nH]cnc2c1 258731016 573521231 /nfs/dbraw/zinc/52/12/31/573521231.db2.gz GYQBZSYUAABWMG-UHFFFAOYSA-N 0 0 172.191 1.498 10 30 ADEERN O=CCc1cccc2[nH]cnc12 107326985 573521296 /nfs/dbraw/zinc/52/12/96/573521296.db2.gz WSWKQPOPMRRUFS-UHFFFAOYSA-N 0 0 160.176 1.304 10 30 ADEERN COc1ccc2c(c1)C[C@H](CC=O)C2 257827076 573521348 /nfs/dbraw/zinc/52/13/48/573521348.db2.gz HTRIRPSMPGXZJV-SECBINFHSA-N 0 0 190.242 1.999 10 30 ADEERN O=CCc1cn2ccnc2s1 107329601 573523373 /nfs/dbraw/zinc/52/33/73/573523373.db2.gz UISDCXJGPXBYIN-UHFFFAOYSA-N 0 0 166.205 1.137 10 30 ADEERN CO[C@](C)(C=O)Cc1ccccc1O 257827134 573523398 /nfs/dbraw/zinc/52/33/98/573523398.db2.gz HVGXULAHVZNBQE-NSHDSACASA-N 0 0 194.230 1.539 10 30 ADEERN COCc1cc(C)ncc1C#N 205326464 573523408 /nfs/dbraw/zinc/52/34/08/573523408.db2.gz LDJNOAVVYVYJJX-UHFFFAOYSA-N 0 0 162.192 1.408 10 30 ADEERN CN(Cc1ccc[nH]1)C(=O)CCC#N 258746975 573523410 /nfs/dbraw/zinc/52/34/10/573523410.db2.gz TXKPNLNSPFRUML-UHFFFAOYSA-N 0 0 191.234 1.277 10 30 ADEERN C=CC[C@H](CC)N[C@@H](C)C(=O)OCC 308606269 573523083 /nfs/dbraw/zinc/52/30/83/573523083.db2.gz PQPSJKSBLFKFBS-UWVGGRQHSA-N 0 0 199.294 1.882 10 30 ADEERN CO[C@]1(c2ccccc2)CO1 238425294 573523141 /nfs/dbraw/zinc/52/31/41/573523141.db2.gz KRRSJZGXKZGHKJ-SECBINFHSA-N 0 0 150.177 1.516 10 30 ADEERN CC1(C)CCC(O)(CNCC#N)CC1 83469215 573523202 /nfs/dbraw/zinc/52/32/02/573523202.db2.gz ZYEKYOPLVAINKE-UHFFFAOYSA-N 0 0 196.294 1.431 10 30 ADEERN N#Cc1c(O)cc2n1CCCCC2 259486803 573523262 /nfs/dbraw/zinc/52/32/62/573523262.db2.gz AUZNRZQEXXXCGG-UHFFFAOYSA-N 0 0 176.219 1.792 10 30 ADEERN Cc1cc(-c2ccc(C#N)[nH]2)no1 259486976 573523309 /nfs/dbraw/zinc/52/33/09/573523309.db2.gz AXCFRPGDLOZNMJ-UHFFFAOYSA-N 0 0 173.175 1.850 10 30 ADEERN COC1CCC(O[C@@H](C)C=O)CC1 686246057 573523323 /nfs/dbraw/zinc/52/33/23/573523323.db2.gz WLTWWGQCBUVUFK-IDKOKCKLSA-N 0 0 186.251 1.548 10 30 ADEERN Cc1cc(-c2n[nH]cc2C#N)on1 259487108 573523332 /nfs/dbraw/zinc/52/33/32/573523332.db2.gz AYCOOPJGEAVXNK-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN C[C@@H](C#N)N(C)CCc1cc[nH]c1 258750274 573523338 /nfs/dbraw/zinc/52/33/38/573523338.db2.gz IOXSDQAWRLNVIJ-VIFPVBQESA-N 0 0 177.251 1.401 10 30 ADEERN CC(C)c1c(CC=O)cnn1C 107329635 573523363 /nfs/dbraw/zinc/52/33/63/573523363.db2.gz WERPETNICOZSKI-UHFFFAOYSA-N 0 0 166.224 1.285 10 30 ADEERN C[C@@H]1CCC/C1=N\C(N)(S)S 238425900 573526022 /nfs/dbraw/zinc/52/60/22/573526022.db2.gz LARBUUBTIJTGON-YIRYLMMWSA-N 0 0 190.337 1.677 10 30 ADEERN O=CCc1csc2nccn12 107329603 573524362 /nfs/dbraw/zinc/52/43/62/573524362.db2.gz BIISOXJQGBCTAX-UHFFFAOYSA-N 0 0 166.205 1.137 10 30 ADEERN CCC[C@H](C=O)[C@H](C)F 257826711 573524391 /nfs/dbraw/zinc/52/43/91/573524391.db2.gz HHWGTSFTORDEPK-NKWVEPMBSA-N 0 0 132.178 1.960 10 30 ADEERN Cc1ccsc1N(C)C(=O)CC#N 258750716 573524436 /nfs/dbraw/zinc/52/44/36/573524436.db2.gz UICDABLHRCHTKN-UHFFFAOYSA-N 0 0 194.259 1.933 10 30 ADEERN C=C[C@@H](C)Sc1[nH]c(=O)ncc1C 238424984 573524485 /nfs/dbraw/zinc/52/44/85/573524485.db2.gz ZSGXVEBIDBCBJR-SSDOTTSWSA-N 0 0 196.275 1.745 10 30 ADEERN Cn1cc(N=NC2CCSC2)cn1 394340819 573524527 /nfs/dbraw/zinc/52/45/27/573524527.db2.gz XOSYNDGSPHIVQE-UHFFFAOYSA-N 0 0 196.279 1.325 10 30 ADEERN C=CCO[C@H](C)CNC1=CC(=O)CC1 308605933 573524576 /nfs/dbraw/zinc/52/45/76/573524576.db2.gz WLTLAFHAMCQPQC-SECBINFHSA-N 0 0 195.262 1.414 10 30 ADEERN CCC[C@H](C=O)[C@@H](C)F 257826712 573524602 /nfs/dbraw/zinc/52/46/02/573524602.db2.gz HHWGTSFTORDEPK-RNFRBKRXSA-N 0 0 132.178 1.960 10 30 ADEERN CO[C@@](C)(C=O)Cc1ccccc1O 257827132 573524641 /nfs/dbraw/zinc/52/46/41/573524641.db2.gz HVGXULAHVZNBQE-LLVKDONJSA-N 0 0 194.230 1.539 10 30 ADEERN COc1ccc2c(c1)[C@@H](C=O)CO2 258056990 573524644 /nfs/dbraw/zinc/52/46/44/573524644.db2.gz LLRSXYLNPHICJD-ZETCQYMHSA-N 0 0 178.187 1.370 10 30 ADEERN C[C@@H](C#N)NC[C@]1(O)CCC[C@@H](C)C1 83469711 573524670 /nfs/dbraw/zinc/52/46/70/573524670.db2.gz MTMKKYZJDUYKGF-VWYCJHECSA-N 0 0 196.294 1.429 10 30 ADEERN Cc1ncnc2cc(C#N)[nH]c12 259614013 573524678 /nfs/dbraw/zinc/52/46/78/573524678.db2.gz FDDDQFKZFZLZGB-UHFFFAOYSA-N 0 0 158.164 1.138 10 30 ADEERN C=CC#CC(C)(C)C[C@H](C)O 238425739 573524688 /nfs/dbraw/zinc/52/46/88/573524688.db2.gz IYKNNVMBTHCPQY-VIFPVBQESA-N 0 0 152.237 1.973 10 30 ADEERN Cc1occ2c1CNC[C@H]2C#N 259614031 573524779 /nfs/dbraw/zinc/52/47/79/573524779.db2.gz FDLDQSVTOKUAAA-SSDOTTSWSA-N 0 0 162.192 1.298 10 30 ADEERN O=CCCc1cccc(C2(O)CC2)c1 259489452 573524792 /nfs/dbraw/zinc/52/47/92/573524792.db2.gz PUVUAYHAQJGYIY-UHFFFAOYSA-N 0 0 190.242 1.800 10 30 ADEERN Cc1ccc(N[C@H](C)C#N)o1 258750191 573524818 /nfs/dbraw/zinc/52/48/18/573524818.db2.gz INQDZCBZSJUQBQ-ZCFIWIBFSA-N 0 0 150.181 1.912 10 30 ADEERN CCCC[C@]1(C=O)O[C@@H]1CC 238255487 573524860 /nfs/dbraw/zinc/52/48/60/573524860.db2.gz ITCOIFRIJJNMSG-RKDXNWHRSA-N 0 0 156.225 1.923 10 30 ADEERN Cc1ccsc1CCNC(=O)C#N 258745154 573524969 /nfs/dbraw/zinc/52/49/69/573524969.db2.gz SXUODRKMCXDDOY-UHFFFAOYSA-N 0 0 194.259 1.239 10 30 ADEERN Cn1cc2c(CC#N)nccc2n1 259486681 573524980 /nfs/dbraw/zinc/52/49/80/573524980.db2.gz AUCTXAMEQDUBBL-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN CCOc1ccc(OC)c(CC=O)c1 257826768 573525031 /nfs/dbraw/zinc/52/50/31/573525031.db2.gz HPLRGGGRPXUVSD-UHFFFAOYSA-N 0 0 194.230 1.835 10 30 ADEERN Cc1ncccc1C#CC[C@@H](C)O 238426409 573527780 /nfs/dbraw/zinc/52/77/80/573527780.db2.gz CYESXPZAQWEKDZ-SECBINFHSA-N 0 0 175.231 1.512 10 30 ADEERN C[C@@H]1CCC[C@](O)(CNCC#N)C1 83469526 573525078 /nfs/dbraw/zinc/52/50/78/573525078.db2.gz PNVDFDZPKDHEPS-NXEZZACHSA-N 0 0 182.267 1.041 10 30 ADEERN CC(C)(C)c1n[nH]cc1CC=O 107329620 573525178 /nfs/dbraw/zinc/52/51/78/573525178.db2.gz KXTCJYFBGARAQC-UHFFFAOYSA-N 0 0 166.224 1.449 10 30 ADEERN N#C[C@@H]1COc2cc(N)ccc2C1 259487130 573525270 /nfs/dbraw/zinc/52/52/70/573525270.db2.gz AYIDZFHTAFMVDN-SSDOTTSWSA-N 0 0 174.203 1.343 10 30 ADEERN C=CC[C@@H](CC)N[C@@H](C)C(=O)OCC 308606285 573525299 /nfs/dbraw/zinc/52/52/99/573525299.db2.gz PQPSJKSBLFKFBS-VHSXEESVSA-N 0 0 199.294 1.882 10 30 ADEERN C[C@@]12CCCC(=O)[C@@H]1C[C@@H]2C#N 238425995 573525347 /nfs/dbraw/zinc/52/53/47/573525347.db2.gz PXJXVXCFKYSDSH-WEDXCCLWSA-N 0 0 163.220 1.905 10 30 ADEERN Cc1ccc(N(C)C(=O)C#N)o1 258752728 573525395 /nfs/dbraw/zinc/52/53/95/573525395.db2.gz UQLVEJZCJAZHMF-UHFFFAOYSA-N 0 0 164.164 1.074 10 30 ADEERN N#CC1(C2CCCC2)COC1 258747423 573525418 /nfs/dbraw/zinc/52/54/18/573525418.db2.gz QSLGPCOMSVGFCU-UHFFFAOYSA-N 0 0 151.209 1.717 10 30 ADEERN COc1ccc(OC)c([C@H](F)C=O)c1 257826792 573525903 /nfs/dbraw/zinc/52/59/03/573525903.db2.gz HQLDRBVPOMNCRM-SECBINFHSA-N 0 0 198.193 1.913 10 30 ADEERN CCSCCCC=O 33607330 573525576 /nfs/dbraw/zinc/52/55/76/573525576.db2.gz FEUSECLJHOOSIM-UHFFFAOYSA-N 0 0 132.228 1.719 10 30 ADEERN C[C@@H]1O[C@@H]1[C@@H](O)/C=C\c1ccccc1 308613259 573525602 /nfs/dbraw/zinc/52/56/02/573525602.db2.gz ZCFQZBBZOYWJCQ-LZLZZYKQSA-N 0 0 190.242 1.848 10 30 ADEERN COc1ncc([C@H](C)C#N)s1 259487054 573525622 /nfs/dbraw/zinc/52/56/22/573525622.db2.gz AXTDYKUDQPPAFY-RXMQYKEDSA-N 0 0 168.221 1.779 10 30 ADEERN COc1ccc2c(c1)C[C@@H](CC=O)C2 257827078 573526167 /nfs/dbraw/zinc/52/61/67/573526167.db2.gz HTRIRPSMPGXZJV-VIFPVBQESA-N 0 0 190.242 1.999 10 30 ADEERN CCC(=O)Cc1nocc1C#N 259487023 573525693 /nfs/dbraw/zinc/52/56/93/573525693.db2.gz AXOUVZPAJGIQJE-UHFFFAOYSA-N 0 0 164.164 1.068 10 30 ADEERN CCN1C[C@H](C=O)c2cc(F)ccc21 258057040 573525695 /nfs/dbraw/zinc/52/56/95/573525695.db2.gz LLYJLYJFSHJXCU-MRVPVSSYSA-N 0 0 193.221 1.948 10 30 ADEERN Cc1ccsc1CN(C)C(=O)C#N 258748597 573525699 /nfs/dbraw/zinc/52/56/99/573525699.db2.gz TZZPMTDKIQGYEF-UHFFFAOYSA-N 0 0 194.259 1.539 10 30 ADEERN CC(C)Cn1nc2c(c1C#N)CNC2 257823659 573525709 /nfs/dbraw/zinc/52/57/09/573525709.db2.gz GORKDTYJYSFZTB-UHFFFAOYSA-N 0 0 190.250 1.014 10 30 ADEERN N#CC(=O)Nc1c[nH]c2ccccc12 258742811 573525740 /nfs/dbraw/zinc/52/57/40/573525740.db2.gz SLDPAEOBELSQPI-UHFFFAOYSA-N 0 0 185.186 1.630 10 30 ADEERN Cc1n[nH]cc1-c1ncc(C#N)o1 259614040 573525771 /nfs/dbraw/zinc/52/57/71/573525771.db2.gz HLVYEFHJXLGIDW-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN COC1CCC(O[C@H](C)C=O)CC1 686246058 573525973 /nfs/dbraw/zinc/52/59/73/573525973.db2.gz WLTWWGQCBUVUFK-XNWIYYODSA-N 0 0 186.251 1.548 10 30 ADEERN C1=CC[C@]2(CC[C@H]3O[C@H]32)COC1 306289335 573526114 /nfs/dbraw/zinc/52/61/14/573526114.db2.gz OBWLQGTWZQAKNG-BBBLOLIVSA-N 0 0 166.220 1.511 10 30 ADEERN Cc1nn(C(C)C)cc1CC=O 107329638 573526119 /nfs/dbraw/zinc/52/61/19/573526119.db2.gz ZZHPMCJFCMETIA-UHFFFAOYSA-N 0 0 166.224 1.514 10 30 ADEERN CC(C)(C)CCNC(=O)C#N 258745067 573526130 /nfs/dbraw/zinc/52/61/30/573526130.db2.gz SVQHFFUMJMJOJR-UHFFFAOYSA-N 0 0 154.213 1.062 10 30 ADEERN C[C@@H]1O[C@@H]1[C@H](O)/C=C\c1ccccc1 308613262 573526186 /nfs/dbraw/zinc/52/61/86/573526186.db2.gz ZCFQZBBZOYWJCQ-MDQLZSEHSA-N 0 0 190.242 1.848 10 30 ADEERN Cc1cccc2cc(C#N)nnc12 259614017 573526202 /nfs/dbraw/zinc/52/62/02/573526202.db2.gz HLIOHKPDOLTLDC-UHFFFAOYSA-N 0 0 169.187 1.810 10 30 ADEERN CCC[C@@H](C=O)[C@H](C)F 257826710 573526219 /nfs/dbraw/zinc/52/62/19/573526219.db2.gz HHWGTSFTORDEPK-BQBZGAKWSA-N 0 0 132.178 1.960 10 30 ADEERN SCC1(c2ccco2)COC1 258747495 573526235 /nfs/dbraw/zinc/52/62/35/573526235.db2.gz JUWXVRQUEHSGLJ-UHFFFAOYSA-N 0 0 170.233 1.477 10 30 ADEERN CC#C[P@](=O)(CC(C)=O)OC 238426220 573526246 /nfs/dbraw/zinc/52/62/46/573526246.db2.gz UJQFQMBTJLTXJM-LLVKDONJSA-N 0 0 174.136 1.481 10 30 ADEERN CO[C@]1(c2ccccc2)[C@@H](C)[C@@H]1C=O 238425400 573526294 /nfs/dbraw/zinc/52/62/94/573526294.db2.gz UORUPKPVCAHGDJ-DLOVCJGASA-N 0 0 190.242 1.993 10 30 ADEERN C[C@@H]1C[C@H]1Nc1ccc(N)c(C#N)n1 235285877 573526305 /nfs/dbraw/zinc/52/63/05/573526305.db2.gz KRRXOEPGLQTKDQ-HTRCEHHLSA-N 0 0 188.234 1.356 10 30 ADEERN C[C@H](c1ccccc1)[C@@H](C#N)C(N)=O 238425862 573526312 /nfs/dbraw/zinc/52/63/12/573526312.db2.gz AFGSNRQNWKFXCN-PSASIEDQSA-N 0 0 188.230 1.415 10 30 ADEERN CCN1C[C@@H](C=O)c2cc(F)ccc21 258057044 573526454 /nfs/dbraw/zinc/52/64/54/573526454.db2.gz LLYJLYJFSHJXCU-QMMMGPOBSA-N 0 0 193.221 1.948 10 30 ADEERN Cc1ccc(C)c(CCNCC#N)c1 258750070 573526393 /nfs/dbraw/zinc/52/63/93/573526393.db2.gz ILYAJIFQFKXILZ-UHFFFAOYSA-N 0 0 188.274 1.959 10 30 ADEERN C=C[C@](O)(c1ccccc1)[C@H](C)O 238429633 573530352 /nfs/dbraw/zinc/53/03/52/573530352.db2.gz KCWHYSPAGLABJP-GXSJLCMTSA-N 0 0 178.231 1.441 10 30 ADEERN CC(C)Oc1ncccc1CC=O 107338451 573529920 /nfs/dbraw/zinc/52/99/20/573529920.db2.gz OIWXENTYORTWOC-UHFFFAOYSA-N 0 0 179.219 1.610 10 30 ADEERN N#Cc1ccc2c(c1)N(C1CC1)CCN2 259491218 573527382 /nfs/dbraw/zinc/52/73/82/573527382.db2.gz ZXJBFZGREHXKFY-UHFFFAOYSA-N 0 0 199.257 1.953 10 30 ADEERN Cn1cc(C2CCC(C=O)CC2)cn1 259489175 573527408 /nfs/dbraw/zinc/52/74/08/573527408.db2.gz XVRNWJGACARWFW-UHFFFAOYSA-N 0 0 192.262 1.893 10 30 ADEERN C=CC[NH2+]C[C@H](C(=O)[O-])C(C)C 258751078 573527415 /nfs/dbraw/zinc/52/74/15/573527415.db2.gz WXPQSZRPEDVRND-QMMMGPOBSA-N 0 0 171.240 1.119 10 30 ADEERN Cc1cccc([C@H](C#N)[C@H](C)O)c1 222007396 573527545 /nfs/dbraw/zinc/52/75/45/573527545.db2.gz PBKULTQIDMJGIM-GXSJLCMTSA-N 0 0 175.231 1.983 10 30 ADEERN N#Cc1cnc2c(C3CCC3)nnn2c1 257827344 573527564 /nfs/dbraw/zinc/52/75/64/573527564.db2.gz GBVROGFIQPYNCW-UHFFFAOYSA-N 0 0 199.217 1.263 10 30 ADEERN Cc1cc(F)cc(CC=O)c1O 107330910 573530378 /nfs/dbraw/zinc/53/03/78/573530378.db2.gz KFWZBZXGPNJYHS-UHFFFAOYSA-N 0 0 168.167 1.581 10 30 ADEERN CN[C@H](CC#N)c1cc[nH]c1 259490904 573527658 /nfs/dbraw/zinc/52/76/58/573527658.db2.gz RICYKTULEHPUPR-MRVPVSSYSA-N 0 0 149.197 1.189 10 30 ADEERN CN(CC#N)c1cccnc1 258747828 573527663 /nfs/dbraw/zinc/52/76/63/573527663.db2.gz ILBDZQLSTWEYGA-UHFFFAOYSA-N 0 0 147.181 1.041 10 30 ADEERN CCCCCN(C)C(=O)CCC#N 258745011 573527738 /nfs/dbraw/zinc/52/77/38/573527738.db2.gz SUENTTKRPZAOQN-UHFFFAOYSA-N 0 0 182.267 1.939 10 30 ADEERN C[C@H](C#N)N(C)CCc1cc[nH]c1 258750271 573527744 /nfs/dbraw/zinc/52/77/44/573527744.db2.gz IOXSDQAWRLNVIJ-SECBINFHSA-N 0 0 177.251 1.401 10 30 ADEERN O[C@@H](CS)c1cccc(F)c1 258051722 573527763 /nfs/dbraw/zinc/52/77/63/573527763.db2.gz HPMZIZUJKGPYFP-QMMMGPOBSA-N 0 0 172.224 1.789 10 30 ADEERN CCSC1(C#N)CCOCC1 83484379 573527775 /nfs/dbraw/zinc/52/77/75/573527775.db2.gz NMICJVVWWXEQCF-UHFFFAOYSA-N 0 0 171.265 1.812 10 30 ADEERN C[C@@H](O)CC#Cc1ccc(C=O)cc1 238426271 573527813 /nfs/dbraw/zinc/52/78/13/573527813.db2.gz YDPPOHPLRFRODV-SNVBAGLBSA-N 0 0 188.226 1.622 10 30 ADEERN CC[N@@H+]1CCCC[C@@H]1CC#N 211889041 573527847 /nfs/dbraw/zinc/52/78/47/573527847.db2.gz QCNJTVRNEQEWRS-SECBINFHSA-N 0 0 152.241 1.774 10 30 ADEERN CC[C@@H](C#N)CN1CCC(F)(F)C1 259492826 573527909 /nfs/dbraw/zinc/52/79/09/573527909.db2.gz NHQRVXBTRQOGKO-QMMMGPOBSA-N 0 0 188.221 1.877 10 30 ADEERN COC1(OC)CC(C#N)(SC)C1 83484156 573527919 /nfs/dbraw/zinc/52/79/19/573527919.db2.gz OSPZLSDODBWYIP-UHFFFAOYSA-N 0 0 187.264 1.395 10 30 ADEERN C=C(Cl)C[C@H](C)O 238426381 573527982 /nfs/dbraw/zinc/52/79/82/573527982.db2.gz JPVJPNUNFGDLOQ-YFKPBYRVSA-N 0 0 120.579 1.510 10 30 ADEERN CC(=O)c1cccc(NCC=O)c1 258755429 573530390 /nfs/dbraw/zinc/53/03/90/573530390.db2.gz XHLNOPSBHRXXCN-UHFFFAOYSA-N 0 0 177.203 1.500 10 30 ADEERN CO[C@@H](C=O)CC1CC1 257827243 573530393 /nfs/dbraw/zinc/53/03/93/573530393.db2.gz HSMKXCDKOJLILE-SSDOTTSWSA-N 0 0 128.171 1.000 10 30 ADEERN Cc1nc2n(c1CCC#N)CCO2 259614046 573528045 /nfs/dbraw/zinc/52/80/45/573528045.db2.gz HLYZBSNJJAGHOQ-UHFFFAOYSA-N 0 0 177.207 1.040 10 30 ADEERN Cc1cc(-n2cccc2C#N)no1 259490222 573528050 /nfs/dbraw/zinc/52/80/50/573528050.db2.gz SMHCUESYTOKLIT-UHFFFAOYSA-N 0 0 173.175 1.645 10 30 ADEERN CO[C@](C)(CC=O)CC(F)(F)F 257827409 573528112 /nfs/dbraw/zinc/52/81/12/573528112.db2.gz HUXKJSDKWHPNOW-ZCFIWIBFSA-N 0 0 184.157 1.933 10 30 ADEERN COc1c(N)cccc1[C@@H](N)CC#N 238426395 573528124 /nfs/dbraw/zinc/52/81/24/573528124.db2.gz UTJWMQAIKMWQJK-QMMMGPOBSA-N 0 0 191.234 1.191 10 30 ADEERN Cc1cc(-c2ccccn2)nc(C#N)n1 259111457 573528130 /nfs/dbraw/zinc/52/81/30/573528130.db2.gz OTVSBATUWMPBKF-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN C=CC(C=C)C[C@H](C)O 238426275 573528171 /nfs/dbraw/zinc/52/81/71/573528171.db2.gz QYLOCMGQBYJDFB-ZETCQYMHSA-N 0 0 126.199 1.746 10 30 ADEERN C#Cc1ccccc1C#CC[C@@H](C)O 238426391 573528199 /nfs/dbraw/zinc/52/81/99/573528199.db2.gz UMQRITGCIQSGLG-LLVKDONJSA-N 0 0 184.238 1.790 10 30 ADEERN C[C@@H](O)CC#Cc1ccc(C=O)o1 238426289 573528235 /nfs/dbraw/zinc/52/82/35/573528235.db2.gz BJIUJRZFLWEOEW-MRVPVSSYSA-N 0 0 178.187 1.215 10 30 ADEERN Cn1ccc(CC2(C#N)CCC2)n1 124568400 573528247 /nfs/dbraw/zinc/52/82/47/573528247.db2.gz PVKOCBDGLDZOAZ-UHFFFAOYSA-N 0 0 175.235 1.656 10 30 ADEERN C#CCCC(=O)[C@@H](CC)OCC 131763108 573528249 /nfs/dbraw/zinc/52/82/49/573528249.db2.gz OUEHKHHDTQHJLD-SNVBAGLBSA-N 0 0 168.236 1.784 10 30 ADEERN CC[C@@](C)(C#N)Cc1ccn(C)n1 124568169 573528264 /nfs/dbraw/zinc/52/82/64/573528264.db2.gz OQMHJJAZGCFDRR-SNVBAGLBSA-N 0 0 177.251 1.902 10 30 ADEERN O=C[C@]1(O)CCc2cc(F)ccc2C1 257828068 573530402 /nfs/dbraw/zinc/53/04/02/573530402.db2.gz IFXVXAUKWKNTID-NSHDSACASA-N 0 0 194.205 1.244 10 30 ADEERN C#Cc1ccc(C#CC[C@@H](C)O)cn1 238426237 573528305 /nfs/dbraw/zinc/52/83/05/573528305.db2.gz NNCXFWLYPBTKGM-SNVBAGLBSA-N 0 0 185.226 1.185 10 30 ADEERN CN[C@@H](CC#N)c1cccnc1 259490987 573530408 /nfs/dbraw/zinc/53/04/08/573530408.db2.gz RIQVNPUYINVLDA-VIFPVBQESA-N 0 0 161.208 1.256 10 30 ADEERN C[C@@H]1CC2(C[C@@H]1CC=O)OCCO2 238426495 573528457 /nfs/dbraw/zinc/52/84/57/573528457.db2.gz VDRSPXNHKBLDMU-BDAKNGLRSA-N 0 0 184.235 1.365 10 30 ADEERN C[C@@H]1CC2(C[C@@H](C)C1C=O)OCCO2 238426317 573528479 /nfs/dbraw/zinc/52/84/79/573528479.db2.gz NQLRGWMBHQMBNW-RKDXNWHRSA-N 0 0 198.262 1.611 10 30 ADEERN CC[C@](C)(C#N)Cc1ccn(C)n1 124567959 573528485 /nfs/dbraw/zinc/52/84/85/573528485.db2.gz OQMHJJAZGCFDRR-JTQLQIEISA-N 0 0 177.251 1.902 10 30 ADEERN C[C@@H](c1ccccc1O)[C@H]1CO1 238426332 573528500 /nfs/dbraw/zinc/52/85/00/573528500.db2.gz GOBHCGZYMWZAHY-OIBJUYFYSA-N 0 0 164.204 1.895 10 30 ADEERN CCOC(=O)[C@@H](C#N)c1nccs1 126394251 573528515 /nfs/dbraw/zinc/52/85/15/573528515.db2.gz SZPSWWOMNLOSIX-LURJTMIESA-N 0 0 196.231 1.313 10 30 ADEERN Cc1[nH]nc(C#N)c1C(C)(C)C 259490278 573528519 /nfs/dbraw/zinc/52/85/19/573528519.db2.gz SNFSUOODSZGCSE-UHFFFAOYSA-N 0 0 163.224 1.887 10 30 ADEERN C=CC/C(C)=C/C[C@H](O)C(=O)OC 213292050 573528532 /nfs/dbraw/zinc/52/85/32/573528532.db2.gz ZCGCBSDYDWSWHR-ORZBULNSSA-N 0 0 184.235 1.433 10 30 ADEERN CSC1(C#N)CCOCC1 83484152 573528553 /nfs/dbraw/zinc/52/85/53/573528553.db2.gz CIXJPAKMRMTLGD-UHFFFAOYSA-N 0 0 157.238 1.422 10 30 ADEERN CC(=O)[C@@H](CC#N)C(=O)OC(C)(C)C 220507952 573528584 /nfs/dbraw/zinc/52/85/84/573528584.db2.gz CEEGZKAIKSXDNS-MRVPVSSYSA-N 0 0 197.234 1.447 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1ncc(C#N)cc1N 235305096 573528671 /nfs/dbraw/zinc/52/86/71/573528671.db2.gz IMUFYONYQCWJLK-MUWHJKNJSA-N 0 0 188.234 1.356 10 30 ADEERN CO[C@@](C)(CC=O)CC(F)(F)F 257827407 573528694 /nfs/dbraw/zinc/52/86/94/573528694.db2.gz HUXKJSDKWHPNOW-LURJTMIESA-N 0 0 184.157 1.933 10 30 ADEERN CCSC1(C#N)CC(=O)C1 83484374 573528775 /nfs/dbraw/zinc/52/87/75/573528775.db2.gz DZHNLKWUOSMFEI-UHFFFAOYSA-N 0 0 155.222 1.365 10 30 ADEERN CC(C)(C)[N@@H+]1CC[C@H]1CC#N 211888757 573528778 /nfs/dbraw/zinc/52/87/78/573528778.db2.gz HDAYRAMDXJUGIP-MRVPVSSYSA-N 0 0 152.241 1.773 10 30 ADEERN CCSC1(C#N)CC1 83484387 573528780 /nfs/dbraw/zinc/52/87/80/573528780.db2.gz FYMMBJUTPXEBDB-UHFFFAOYSA-N 0 0 127.212 1.796 10 30 ADEERN O=CCCc1cccc2ncoc12 258058293 573528788 /nfs/dbraw/zinc/52/87/88/573528788.db2.gz SHYZMXZHRYXHGM-UHFFFAOYSA-N 0 0 175.187 1.959 10 30 ADEERN Cc1[nH]c(-c2cncs2)nc1C#N 259490052 573528805 /nfs/dbraw/zinc/52/88/05/573528805.db2.gz OROITDNAURCFNH-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN Cc1coc(C)c1C/C(N)=N/O 107331028 573528811 /nfs/dbraw/zinc/52/88/11/573528811.db2.gz JYJBICXXLWGXNO-UHFFFAOYSA-N 0 0 168.196 1.185 10 30 ADEERN Cc1cc(C#N)cc(CNO)c1C 258052314 573528877 /nfs/dbraw/zinc/52/88/77/573528877.db2.gz RNPHBXXGFQOVET-UHFFFAOYSA-N 0 0 176.219 1.654 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1ccc(N)c(C#N)n1 235303588 573528888 /nfs/dbraw/zinc/52/88/88/573528888.db2.gz KRRXOEPGLQTKDQ-SVRRBLITSA-N 0 0 188.234 1.356 10 30 ADEERN CC(C)C1(S)COC1 258756075 573528973 /nfs/dbraw/zinc/52/89/73/573528973.db2.gz RUBTZBSLGZMVJA-UHFFFAOYSA-N 0 0 132.228 1.341 10 30 ADEERN CN[C@H](CC#N)c1cccnc1 259490985 573529110 /nfs/dbraw/zinc/52/91/10/573529110.db2.gz RIQVNPUYINVLDA-SECBINFHSA-N 0 0 161.208 1.256 10 30 ADEERN Cc1nnc(-c2c(C)noc2C#N)o1 259491954 573529124 /nfs/dbraw/zinc/52/91/24/573529124.db2.gz OUZQSIRANSDUIE-UHFFFAOYSA-N 0 0 190.162 1.213 10 30 ADEERN Cc1cc(CC=O)ncc1Cl 107332163 573530436 /nfs/dbraw/zinc/53/04/36/573530436.db2.gz UDBCYUJROXUDFK-UHFFFAOYSA-N 0 0 169.611 1.785 10 30 ADEERN COc1cccc([C@H](C#N)[C@@H](C)O)c1 222008045 573529132 /nfs/dbraw/zinc/52/91/32/573529132.db2.gz LVAJGQRGCIGRHG-LDYMZIIASA-N 0 0 191.230 1.683 10 30 ADEERN Cc1[nH]nc(C#N)c1C(F)(F)F 259490185 573529191 /nfs/dbraw/zinc/52/91/91/573529191.db2.gz SLOMENRHCSTUCN-UHFFFAOYSA-N 0 0 175.113 1.609 10 30 ADEERN Cc1cccc([C@@H](C#N)[C@@H](C)O)c1 222006490 573529209 /nfs/dbraw/zinc/52/92/09/573529209.db2.gz PBKULTQIDMJGIM-KOLCDFICSA-N 0 0 175.231 1.983 10 30 ADEERN Cn1ccc(-c2[nH]cc(O)c2C#N)c1 259490047 573529216 /nfs/dbraw/zinc/52/92/16/573529216.db2.gz SHUZQEOLVMOPTJ-UHFFFAOYSA-N 0 0 187.202 1.597 10 30 ADEERN Cc1cc(F)c(O)c(CC=O)c1 107330915 573529217 /nfs/dbraw/zinc/52/92/17/573529217.db2.gz ORIYOECRCHPMPJ-UHFFFAOYSA-N 0 0 168.167 1.581 10 30 ADEERN CN(CC(C)(C)C)C(=O)CCC#N 258758206 573529222 /nfs/dbraw/zinc/52/92/22/573529222.db2.gz VHICJBPNGBNMFF-UHFFFAOYSA-N 0 0 182.267 1.795 10 30 ADEERN Oc1ccccc1[C@H](O)CS 258058323 573529237 /nfs/dbraw/zinc/52/92/37/573529237.db2.gz HYUKISOBWBQHFC-MRVPVSSYSA-N 0 0 170.233 1.355 10 30 ADEERN O=CCc1ccc(F)c(F)c1[O-] 107333170 573529371 /nfs/dbraw/zinc/52/93/71/573529371.db2.gz AMYNVMSLSRSBOW-UHFFFAOYSA-N 0 0 172.130 1.412 10 30 ADEERN O=C[C@@]1(O)CCc2cc(F)ccc2C1 257828067 573529374 /nfs/dbraw/zinc/52/93/74/573529374.db2.gz IFXVXAUKWKNTID-LLVKDONJSA-N 0 0 194.205 1.244 10 30 ADEERN CN[C@]1(C#N)CC[C@@H](OCC2CC2)C1 86623481 573529424 /nfs/dbraw/zinc/52/94/24/573529424.db2.gz SQLIMUFWGIVKBI-GHMZBOCLSA-N 0 0 194.278 1.447 10 30 ADEERN C=CCCCCCC[C@H](O)CO 33609396 573529462 /nfs/dbraw/zinc/52/94/62/573529462.db2.gz JZRZUZGKZKFMJO-JTQLQIEISA-N 0 0 172.268 1.866 10 30 ADEERN CC[NH+]1CCC([C@H](O)CS)CC1 258058404 573529463 /nfs/dbraw/zinc/52/94/63/573529463.db2.gz HZZIFOHMPFDNPG-SECBINFHSA-N 0 0 189.324 1.009 10 30 ADEERN CN[C@@]1(C#N)CC[C@@H](n2ccnc2)C1 86623032 573529503 /nfs/dbraw/zinc/52/95/03/573529503.db2.gz SOCLQKZEXCWKBU-ZJUUUORDSA-N 0 0 190.250 1.090 10 30 ADEERN CC(C)(C)C#Cc1ccc(N)nc1 585143567 573529510 /nfs/dbraw/zinc/52/95/10/573529510.db2.gz CCRYXXPGLAJVIL-UHFFFAOYSA-N 0 0 174.247 2.061 10 30 ADEERN Cc1cnc(-c2c(C)noc2C#N)o1 259490019 573529543 /nfs/dbraw/zinc/52/95/43/573529543.db2.gz OQEDBAVGSDTNFQ-UHFFFAOYSA-N 0 0 189.174 1.818 10 30 ADEERN CN[C@]1(C#N)CC[C@@H](SC)C1 86624421 573529563 /nfs/dbraw/zinc/52/95/63/573529563.db2.gz IFNJCGVCHONEOT-HTQZYQBOSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@@H]1CCN2C(=O)CCC[C@@]12C#N 238429432 573529568 /nfs/dbraw/zinc/52/95/68/573529568.db2.gz NYBAQGVGCLCOJC-PSASIEDQSA-N 0 0 178.235 1.301 10 30 ADEERN Cc1ncc(CC=O)cc1Cl 107332180 573529596 /nfs/dbraw/zinc/52/95/96/573529596.db2.gz PVNSTAOIDYLJFF-UHFFFAOYSA-N 0 0 169.611 1.785 10 30 ADEERN N#CCc1ccc(F)c2c1OCO2 258052468 573529629 /nfs/dbraw/zinc/52/96/29/573529629.db2.gz RQFZDWUOSKWUQO-UHFFFAOYSA-N 0 0 179.150 1.620 10 30 ADEERN CN(Cc1ccncc1)C(C)(C)C#N 258755347 573529630 /nfs/dbraw/zinc/52/96/30/573529630.db2.gz JCYILVNOFMZJLT-UHFFFAOYSA-N 0 0 189.262 1.816 10 30 ADEERN CCCN1CC[C@H](C#N)OC1=O 259491158 573529639 /nfs/dbraw/zinc/52/96/39/573529639.db2.gz ZVRYWKPYQDPNRS-SSDOTTSWSA-N 0 0 168.196 1.131 10 30 ADEERN C=C[C@H](O)[C@H](C)C(=S)N(C)C 238429019 573529681 /nfs/dbraw/zinc/52/96/81/573529681.db2.gz LVZACGDCHBLQNT-BQBZGAKWSA-N 0 0 173.281 1.058 10 30 ADEERN C#CC[C@@H](NN)c1ncccc1Cl 236284114 573529714 /nfs/dbraw/zinc/52/97/14/573529714.db2.gz YORLGMBQTZERME-MRVPVSSYSA-N 0 0 195.653 1.263 10 30 ADEERN CC1=CC(=O)[C@](C)([C@H](C)O)C1 238429814 573529783 /nfs/dbraw/zinc/52/97/83/573529783.db2.gz IXRHCOYMEWUSHK-CBAPKCEASA-N 0 0 154.209 1.293 10 30 ADEERN Oc1ccccc1[C@@H](O)CS 258058325 573529835 /nfs/dbraw/zinc/52/98/35/573529835.db2.gz HYUKISOBWBQHFC-QMMMGPOBSA-N 0 0 170.233 1.355 10 30 ADEERN C=C(C)CC(=O)[C@H](C)CO 238429592 573529858 /nfs/dbraw/zinc/52/98/58/573529858.db2.gz KSSYHGKONKWJAC-SSDOTTSWSA-N 0 0 142.198 1.150 10 30 ADEERN CN[C@]1(C#N)CC[C@@H](n2cccn2)C1 86623101 573529871 /nfs/dbraw/zinc/52/98/71/573529871.db2.gz JOOBQDFXNAXIID-NXEZZACHSA-N 0 0 190.250 1.090 10 30 ADEERN C[C@@H]1CC=CCC1(C=O)C=O 238429165 573529897 /nfs/dbraw/zinc/52/98/97/573529897.db2.gz FOSHJBNPWPVSHM-MRVPVSSYSA-N 0 0 152.193 1.357 10 30 ADEERN C=C(Br)[C@H](C)CO 238429703 573529979 /nfs/dbraw/zinc/52/99/79/573529979.db2.gz CIYWDZSMBIBTLM-SCSAIBSYSA-N 0 0 165.030 1.523 10 30 ADEERN C=CC(=O)[C@@H](C)[C@@H]1CC=CC1=O 238430327 573530013 /nfs/dbraw/zinc/53/00/13/573530013.db2.gz WLHLIGCRUHEXAE-YUMQZZPRSA-N 0 0 164.204 1.523 10 30 ADEERN CC(C)(C#N)NCC1CCOCC1 258758024 573530080 /nfs/dbraw/zinc/53/00/80/573530080.db2.gz JLPOWTVZXFBDLC-UHFFFAOYSA-N 0 0 182.267 1.305 10 30 ADEERN COc1cccc([C@@H](C#N)[C@@H](C)O)c1 222008159 573530098 /nfs/dbraw/zinc/53/00/98/573530098.db2.gz LVAJGQRGCIGRHG-KCJUWKMLSA-N 0 0 191.230 1.683 10 30 ADEERN COc1cccc([C@@H](C#N)[C@H](C)O)c1 222008109 573530182 /nfs/dbraw/zinc/53/01/82/573530182.db2.gz LVAJGQRGCIGRHG-KWQFWETISA-N 0 0 191.230 1.683 10 30 ADEERN C[N@@H+]1CCCCC[C@@H]1CC#N 211889406 573530263 /nfs/dbraw/zinc/53/02/63/573530263.db2.gz UHOPOFAGCUWJLX-SECBINFHSA-N 0 0 152.241 1.774 10 30 ADEERN CO[P@@]1(=O)OC=C(O)C=C1C 238429112 573530765 /nfs/dbraw/zinc/53/07/65/573530765.db2.gz IKAHIMRARYAPAT-LLVKDONJSA-N 0 0 176.108 1.329 10 30 ADEERN C=C[C@H](C)C(=O)N[C@H](C)C=C 238430178 573531224 /nfs/dbraw/zinc/53/12/24/573531224.db2.gz DOTPMBKQQAVDDP-JGVFFNPUSA-N 0 0 153.225 1.499 10 30 ADEERN C[C@@H]1CCN2C(=O)CCC[C@]12C#N 238429452 573530807 /nfs/dbraw/zinc/53/08/07/573530807.db2.gz NYBAQGVGCLCOJC-SCZZXKLOSA-N 0 0 178.235 1.301 10 30 ADEERN CO[C@@H]1CC[C@](C#N)(NC2CC2)C1 86623546 573530825 /nfs/dbraw/zinc/53/08/25/573530825.db2.gz ZEFFFCXAAJXKTA-ZJUUUORDSA-N 0 0 180.251 1.200 10 30 ADEERN C=C[C@H](NN)c1ncccc1Cl 236283981 573530826 /nfs/dbraw/zinc/53/08/26/573530826.db2.gz KTRATEGSNBFPQJ-ZETCQYMHSA-N 0 0 183.642 1.425 10 30 ADEERN CC#CCC(=O)[C@@H](CC)OCC 131745080 573530837 /nfs/dbraw/zinc/53/08/37/573530837.db2.gz JBRWBLROPPNNRP-SNVBAGLBSA-N 0 0 168.236 1.784 10 30 ADEERN Cc1c(Cl)cncc1CC=O 107332157 573530872 /nfs/dbraw/zinc/53/08/72/573530872.db2.gz HQRPLWNQVTXGIP-UHFFFAOYSA-N 0 0 169.611 1.785 10 30 ADEERN Cc1cccc([C@H](C#N)[C@@H](C)O)c1 222007290 573531056 /nfs/dbraw/zinc/53/10/56/573531056.db2.gz PBKULTQIDMJGIM-MWLCHTKSSA-N 0 0 175.231 1.983 10 30 ADEERN Cc1n[nH]c(C)c1-n1cccc1C#N 259488427 573531045 /nfs/dbraw/zinc/53/10/45/573531045.db2.gz SFYDROWISIJKQO-UHFFFAOYSA-N 0 0 186.218 1.689 10 30 ADEERN CO[C@H]1CC[C@@](C#N)(NC2CC2)C1 86623544 573531062 /nfs/dbraw/zinc/53/10/62/573531062.db2.gz ZEFFFCXAAJXKTA-VHSXEESVSA-N 0 0 180.251 1.200 10 30 ADEERN CCCSC1(C#N)CC(=O)C1 83486560 573531100 /nfs/dbraw/zinc/53/11/00/573531100.db2.gz ICKVJSJHWYAJKV-UHFFFAOYSA-N 0 0 169.249 1.755 10 30 ADEERN O=CCc1cnnc2ccccc12 107333201 573531110 /nfs/dbraw/zinc/53/11/10/573531110.db2.gz BGGWJHFIKHPLDE-UHFFFAOYSA-N 0 0 172.187 1.371 10 30 ADEERN C=C(C)C(=O)[C@@H](CC)OCC 131781670 573531324 /nfs/dbraw/zinc/53/13/24/573531324.db2.gz ZCJWXFJUYPJDSV-MRVPVSSYSA-N 0 0 156.225 1.947 10 30 ADEERN CCS[C@@H]1CC[C@@](C#N)(NC)C1 86624025 573531204 /nfs/dbraw/zinc/53/12/04/573531204.db2.gz SULYPQYVQHIQMG-RKDXNWHRSA-N 0 0 184.308 1.774 10 30 ADEERN C[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1 238430108 573531207 /nfs/dbraw/zinc/53/12/07/573531207.db2.gz BSMMLVHHLGUGMW-BWVDBABLSA-N 0 0 168.192 1.036 10 30 ADEERN N#CC[C@@H]1CCn2cccc2C1 259614192 573531336 /nfs/dbraw/zinc/53/13/36/573531336.db2.gz FGIXOLVQGDJOFG-SECBINFHSA-N 0 0 160.220 1.964 10 30 ADEERN C[C@H](c1ccccc1)[C@]1(C=O)CO1 238430050 573531238 /nfs/dbraw/zinc/53/12/38/573531238.db2.gz RIOKXHRRFXICMH-KOLCDFICSA-N 0 0 176.215 1.758 10 30 ADEERN CN[C@@]1(C#N)CC[C@H](SC)C1 86624418 573531282 /nfs/dbraw/zinc/53/12/82/573531282.db2.gz IFNJCGVCHONEOT-YUMQZZPRSA-N 0 0 170.281 1.384 10 30 ADEERN N#CC[C@H]1CCn2cccc2C1 259614194 573531292 /nfs/dbraw/zinc/53/12/92/573531292.db2.gz FGIXOLVQGDJOFG-VIFPVBQESA-N 0 0 160.220 1.964 10 30 ADEERN Cc1cc(C)c(C/C(N)=N/O)o1 107331030 573531901 /nfs/dbraw/zinc/53/19/01/573531901.db2.gz QMJYZSFWRICRSC-UHFFFAOYSA-N 0 0 168.196 1.185 10 30 ADEERN Cc1ccc2snc(C#N)c2n1 259488422 573531910 /nfs/dbraw/zinc/53/19/10/573531910.db2.gz SFUCKZPEXUSZDV-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN C[C@H](C=O)[C@]1(O)CCCC[C@@H]1C 238430387 573531916 /nfs/dbraw/zinc/53/19/16/573531916.db2.gz LGGOGVXPGSQTNY-AEJSXWLSSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@@H]1CC=CC[C@]12C(=O)C=CNC2=O 238429744 573531706 /nfs/dbraw/zinc/53/17/06/573531706.db2.gz WMEBIQYAQGWRET-LDYMZIIASA-N 0 0 191.230 1.172 10 30 ADEERN CC[NH+]1CCC([C@@H](O)CS)CC1 258058406 573531719 /nfs/dbraw/zinc/53/17/19/573531719.db2.gz HZZIFOHMPFDNPG-VIFPVBQESA-N 0 0 189.324 1.009 10 30 ADEERN N#Cc1ccc([C@@H]2COCO2)cc1 258058121 573531761 /nfs/dbraw/zinc/53/17/61/573531761.db2.gz SEHGACLQRSUTKB-JTQLQIEISA-N 0 0 175.187 1.604 10 30 ADEERN CN[C@@]1(C#N)CC[C@H](OC(C)(C)C)C1 86623289 573531766 /nfs/dbraw/zinc/53/17/66/573531766.db2.gz GXFMPLZDFBBLMI-ONGXEEELSA-N 0 0 196.294 1.836 10 30 ADEERN CN(c1cccnc1)C(C)(C)C#N 258757901 573531816 /nfs/dbraw/zinc/53/18/16/573531816.db2.gz JJRPWWGZOZRXKW-UHFFFAOYSA-N 0 0 175.235 1.820 10 30 ADEERN CN[C@]1(C#N)CC[C@@H](OC(C)(C)C)C1 86623282 573531823 /nfs/dbraw/zinc/53/18/23/573531823.db2.gz GXFMPLZDFBBLMI-MWLCHTKSSA-N 0 0 196.294 1.836 10 30 ADEERN OCC#CCNc1cccc(Cl)c1 258058682 573531827 /nfs/dbraw/zinc/53/18/27/573531827.db2.gz KOWRMWARJWDNPR-UHFFFAOYSA-N 0 0 195.649 1.748 10 30 ADEERN C=C(C)C(=O)[C@H](CC)OCC 131781464 573531868 /nfs/dbraw/zinc/53/18/68/573531868.db2.gz ZCJWXFJUYPJDSV-QMMMGPOBSA-N 0 0 156.225 1.947 10 30 ADEERN CC#C[P@@](=O)(CC(C)=O)OC 238429228 573533802 /nfs/dbraw/zinc/53/38/02/573533802.db2.gz UJQFQMBTJLTXJM-NSHDSACASA-N 0 0 174.136 1.481 10 30 ADEERN C=C(COCC)[C@H](O)c1cncn1C 387559888 573535235 /nfs/dbraw/zinc/53/52/35/573535235.db2.gz XKUOPLJSHCYGHU-JTQLQIEISA-N 0 0 196.250 1.046 10 30 ADEERN C[C@@H](C#CC#Cc1ccccc1)CO 238429442 573532732 /nfs/dbraw/zinc/53/27/32/573532732.db2.gz NRPDVCSHZDTQIE-LBPRGKRZSA-N 0 0 184.238 1.670 10 30 ADEERN C[C@@H](O)CCC1=CC(=O)C(C)(C)O1 238429746 573532784 /nfs/dbraw/zinc/53/27/84/573532784.db2.gz OXIAQDKOSWRTLZ-SSDOTTSWSA-N 0 0 184.235 1.409 10 30 ADEERN N#CC1(c2ccco2)CC1 95094285 573532795 /nfs/dbraw/zinc/53/27/95/573532795.db2.gz QRIYJASQXVNELH-UHFFFAOYSA-N 0 0 133.150 1.835 10 30 ADEERN CCCCCN(C)C(=O)C#N 258754661 573532839 /nfs/dbraw/zinc/53/28/39/573532839.db2.gz UYZVVOGWWLWPEQ-UHFFFAOYSA-N 0 0 154.213 1.159 10 30 ADEERN N#Cc1c(N)ccc2[nH]cnc12 306649714 573532901 /nfs/dbraw/zinc/53/29/01/573532901.db2.gz QPCGBWSJINCVGE-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN N#Cc1cc2c(o1)CCCC2=O 259614166 573532960 /nfs/dbraw/zinc/53/29/60/573532960.db2.gz FFUSZVGZPXNBCE-UHFFFAOYSA-N 0 0 161.160 1.670 10 30 ADEERN CC[N@@H+]1CCCC[C@H](C#N)C1 211889216 573533077 /nfs/dbraw/zinc/53/30/77/573533077.db2.gz WRZSNRHPOKHYMR-SECBINFHSA-N 0 0 152.241 1.632 10 30 ADEERN Cc1cccc([C@@H](C#N)[C@H](C)O)c1 222007341 573533096 /nfs/dbraw/zinc/53/30/96/573533096.db2.gz PBKULTQIDMJGIM-ONGXEEELSA-N 0 0 175.231 1.983 10 30 ADEERN CCS[C@@H]1CC[C@](C#N)(NC)C1 86624029 573533173 /nfs/dbraw/zinc/53/31/73/573533173.db2.gz SULYPQYVQHIQMG-BDAKNGLRSA-N 0 0 184.308 1.774 10 30 ADEERN Cc1ccc(CCN(C)CC#N)o1 258758056 573533233 /nfs/dbraw/zinc/53/32/33/573533233.db2.gz JMDARKYVYWAIJL-UHFFFAOYSA-N 0 0 178.235 1.586 10 30 ADEERN COC1=CC(=S)C(=O)C=C1 238429535 573533270 /nfs/dbraw/zinc/53/32/70/573533270.db2.gz YYIATVWDZFUOTR-UHFFFAOYSA-N 0 0 154.190 1.026 10 30 ADEERN O=CCc1cnc2ccc(F)cn12 107336731 573533293 /nfs/dbraw/zinc/53/32/93/573533293.db2.gz IPOZIHLXFSFSOH-UHFFFAOYSA-N 0 0 178.166 1.215 10 30 ADEERN COc1c(C)cc(C#N)c(F)c1O 258054462 573536120 /nfs/dbraw/zinc/53/61/20/573536120.db2.gz RUOIZOZRIVYDTC-UHFFFAOYSA-N 0 0 181.166 1.720 10 30 ADEERN CCN[C@]1(C#N)CC[C@@H](SC)C1 86624399 573533329 /nfs/dbraw/zinc/53/33/29/573533329.db2.gz ORJRABJVKBLKQZ-RKDXNWHRSA-N 0 0 184.308 1.774 10 30 ADEERN C=CCOC1=C[C@H](O)C[C@@H](C)C1 238430044 573533334 /nfs/dbraw/zinc/53/33/34/573533334.db2.gz FAMYMLPRROMBLM-RKDXNWHRSA-N 0 0 168.236 1.864 10 30 ADEERN CCN[C@@]1(C#N)CC[C@H](OC)C1 86623574 573533402 /nfs/dbraw/zinc/53/34/02/573533402.db2.gz GWCNBNHUQAFJKH-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN CO[C@@H]1CC[C@@](C#N)(NC2CC2)C1 86623542 573533413 /nfs/dbraw/zinc/53/34/13/573533413.db2.gz ZEFFFCXAAJXKTA-NXEZZACHSA-N 0 0 180.251 1.200 10 30 ADEERN C[C@H](CC=O)C(C)(C)F 257828838 573533438 /nfs/dbraw/zinc/53/34/38/573533438.db2.gz IPOBGWISRYCLTO-ZCFIWIBFSA-N 0 0 132.178 1.960 10 30 ADEERN COc1c(O)cccc1C1(C=O)CC1 257828092 573533460 /nfs/dbraw/zinc/53/34/60/573533460.db2.gz IGKBMFNARSFNRI-UHFFFAOYSA-N 0 0 192.214 1.631 10 30 ADEERN N#C[C@H](N)[C@H]1[C@H]2Cc3ccccc3C[C@H]21 308614478 573535275 /nfs/dbraw/zinc/53/52/75/573535275.db2.gz OMQJJMQUNYRYEG-RNJOBUHISA-N 0 0 198.269 1.498 10 30 ADEERN O=CCc1csc([C@H]2CCCO2)n1 258055565 573533482 /nfs/dbraw/zinc/53/34/82/573533482.db2.gz LEEHQUUOBPJPCB-MRVPVSSYSA-N 0 0 197.259 1.736 10 30 ADEERN C[C@@H](CC=O)C(C)(C)F 257828837 573533498 /nfs/dbraw/zinc/53/34/98/573533498.db2.gz IPOBGWISRYCLTO-LURJTMIESA-N 0 0 132.178 1.960 10 30 ADEERN C[C@@H]1O[C@@H]2CC(=O)C=C[C@@]2(C)O1 238429131 573533500 /nfs/dbraw/zinc/53/35/00/573533500.db2.gz BSMMLVHHLGUGMW-FTLITQJKSA-N 0 0 168.192 1.036 10 30 ADEERN CS[C@@H]1CC[C@@](C#N)(NC2CC2)C1 86624425 573533501 /nfs/dbraw/zinc/53/35/01/573533501.db2.gz JRUSEKUSHATUJE-NXEZZACHSA-N 0 0 196.319 1.916 10 30 ADEERN CC(C)(C)OC(=O)N[C@H]1CC[C@H]1C#N 259494378 573533507 /nfs/dbraw/zinc/53/35/07/573533507.db2.gz YGUXEYREQXXXDJ-YUMQZZPRSA-N 0 0 196.250 1.813 10 30 ADEERN CCO[C@@H]1CC[C@@](C#N)(NC)C1 86623579 573533509 /nfs/dbraw/zinc/53/35/09/573533509.db2.gz QPKGOHHOVFNGMQ-RKDXNWHRSA-N 0 0 168.240 1.057 10 30 ADEERN CS[C@@H]1CC[C@](C#N)(NC2CC2)C1 86624433 573533536 /nfs/dbraw/zinc/53/35/36/573533536.db2.gz JRUSEKUSHATUJE-ZJUUUORDSA-N 0 0 196.319 1.916 10 30 ADEERN O=CC1(c2ccc(F)cc2)COC1 258682100 573533544 /nfs/dbraw/zinc/53/35/44/573533544.db2.gz FYOBWRZDDKSAOM-UHFFFAOYSA-N 0 0 180.178 1.293 10 30 ADEERN C[C@H](O)/C=C/C(=O)c1ccc(F)cc1 238432178 573533581 /nfs/dbraw/zinc/53/35/81/573533581.db2.gz KGMCJRXMYZCQLJ-RUIVOMMDSA-N 0 0 194.205 1.945 10 30 ADEERN CCO[C@H]1CC[C@](C#N)(NC)C1 86623585 573533589 /nfs/dbraw/zinc/53/35/89/573533589.db2.gz QPKGOHHOVFNGMQ-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN CN[C@@]1(C#N)CC[C@@H](SC)C1 86624423 573533612 /nfs/dbraw/zinc/53/36/12/573533612.db2.gz IFNJCGVCHONEOT-SFYZADRCSA-N 0 0 170.281 1.384 10 30 ADEERN CCS[C@H]1CC[C@@](C#N)(NC)C1 86624027 573533643 /nfs/dbraw/zinc/53/36/43/573533643.db2.gz SULYPQYVQHIQMG-DTWKUNHWSA-N 0 0 184.308 1.774 10 30 ADEERN C#C[C@H](O)/C=C/c1ccc(OC)cc1 238429063 573533646 /nfs/dbraw/zinc/53/36/46/573533646.db2.gz HXDFLRUGDFASEP-ZPMKCOPCSA-N 0 0 188.226 1.703 10 30 ADEERN CN(Cc1cc[nH]c1)C(C)(C)C#N 258755418 573533684 /nfs/dbraw/zinc/53/36/84/573533684.db2.gz JEBAMYMXHSXQFZ-UHFFFAOYSA-N 0 0 177.251 1.749 10 30 ADEERN CCN[C@@]1(C#N)CC[C@@H](OC)C1 86623577 573533723 /nfs/dbraw/zinc/53/37/23/573533723.db2.gz GWCNBNHUQAFJKH-BDAKNGLRSA-N 0 0 168.240 1.057 10 30 ADEERN CN[C@]1(C#N)CC[C@H](OC2CCC2)C1 86623733 573533788 /nfs/dbraw/zinc/53/37/88/573533788.db2.gz RUKWARRNOZDFSX-WDEREUQCSA-N 0 0 194.278 1.590 10 30 ADEERN N#CCNCc1ccc2[nH]cnc2c1 258757855 573533795 /nfs/dbraw/zinc/53/37/95/573533795.db2.gz JIYQFCWQGRLWHY-UHFFFAOYSA-N 0 0 186.218 1.176 10 30 ADEERN C[C@@](F)(C#N)C(F)(F)F 259494244 573533849 /nfs/dbraw/zinc/53/38/49/573533849.db2.gz YEZKXHJEWIXISE-GSVOUGTGSA-N 0 0 141.067 1.800 10 30 ADEERN O=CCc1csc(NC2CC2)n1 107344894 573533853 /nfs/dbraw/zinc/53/38/53/573533853.db2.gz MGPRBHOSXAEAFH-UHFFFAOYSA-N 0 0 182.248 1.459 10 30 ADEERN COc1ncccc1/C(C)=N/O 238429750 573533883 /nfs/dbraw/zinc/53/38/83/573533883.db2.gz NJWWEHBKEMREIY-UXBLZVDNSA-N 0 0 166.180 1.288 10 30 ADEERN CCN[C@@]1(C#N)CC[C@H](SC)C1 86624395 573533902 /nfs/dbraw/zinc/53/39/02/573533902.db2.gz ORJRABJVKBLKQZ-IUCAKERBSA-N 0 0 184.308 1.774 10 30 ADEERN CCS[C@H]1CC[C@](C#N)(NC)C1 86624031 573533934 /nfs/dbraw/zinc/53/39/34/573533934.db2.gz SULYPQYVQHIQMG-IUCAKERBSA-N 0 0 184.308 1.774 10 30 ADEERN N#Cc1cc([C@H](O)C2CCCC2)[nH]n1 259493861 573533942 /nfs/dbraw/zinc/53/39/42/573533942.db2.gz PFKPHFWPNMAONV-SNVBAGLBSA-N 0 0 191.234 1.505 10 30 ADEERN CN(CC#N)C(=O)OCC1CCCC1 258501775 573533946 /nfs/dbraw/zinc/53/39/46/573533946.db2.gz DISRQLQUYBTEFF-UHFFFAOYSA-N 0 0 196.250 1.769 10 30 ADEERN C#CCCC(=O)[C@H](CC)OCC 131762897 573533957 /nfs/dbraw/zinc/53/39/57/573533957.db2.gz OUEHKHHDTQHJLD-JTQLQIEISA-N 0 0 168.236 1.784 10 30 ADEERN N#CC[C@@H](N)c1ncnc2ccccc12 259495475 573533977 /nfs/dbraw/zinc/53/39/77/573533977.db2.gz ACEVUUVQJHFDDB-SECBINFHSA-N 0 0 198.229 1.543 10 30 ADEERN Cc1cc(C)c2c(c1N)C[C@@H](C#N)O2 259492128 573533990 /nfs/dbraw/zinc/53/39/90/573533990.db2.gz SQWHQJWETDEXJW-QMMMGPOBSA-N 0 0 188.230 1.713 10 30 ADEERN Cc1ccc(N(C)C(=O)CS)o1 258756641 573533996 /nfs/dbraw/zinc/53/39/96/573533996.db2.gz VECDTNBXULRPMW-UHFFFAOYSA-N 0 0 185.248 1.481 10 30 ADEERN O=CCc1cnc2c(F)cccn12 107336727 573534033 /nfs/dbraw/zinc/53/40/33/573534033.db2.gz VXJPQIYNMWOLFL-UHFFFAOYSA-N 0 0 178.166 1.215 10 30 ADEERN COc1noc(C#N)c1-c1ccco1 259495307 573534055 /nfs/dbraw/zinc/53/40/55/573534055.db2.gz TZZLGFYNPKOLSO-UHFFFAOYSA-N 0 0 190.158 1.815 10 30 ADEERN 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/nfs/dbraw/zinc/54/85/54/573548554.db2.gz LMGCOBONWQIKQX-JTQLQIEISA-N 0 0 168.236 1.784 10 30 ADEERN C[C@H]1CCC[C@@]1(C#N)S(C)(=O)=O 86658285 573548564 /nfs/dbraw/zinc/54/85/64/573548564.db2.gz GUPAPVUECISHHH-YUMQZZPRSA-N 0 0 187.264 1.113 10 30 ADEERN C=C[C@@H](C)[C@H]1C=CNC([S-])=[NH+]1 238436115 573548613 /nfs/dbraw/zinc/54/86/13/573548613.db2.gz AHJNSWSFNLJFME-RNFRBKRXSA-N 0 0 168.265 1.169 10 30 ADEERN CCc1ccccc1C#CC(=O)OC 95632138 573548707 /nfs/dbraw/zinc/54/87/07/573548707.db2.gz YGGNGTBBDLUUQM-UHFFFAOYSA-N 0 0 188.226 1.774 10 30 ADEERN C[C@]1(C=O)CCS1 257825579 573548711 /nfs/dbraw/zinc/54/87/11/573548711.db2.gz GSEHMDGWGQCTKO-RXMQYKEDSA-N 0 0 116.185 1.081 10 30 ADEERN Cn1ccnc1[C@H](C#N)c1cc[nH]c1 259118660 573548867 /nfs/dbraw/zinc/54/88/67/573548867.db2.gz KYFWZWVJRMQPEP-SECBINFHSA-N 0 0 186.218 1.404 10 30 ADEERN C/N=C(\SC)c1ccc[nH]1 259119505 573548875 /nfs/dbraw/zinc/54/88/75/573548875.db2.gz IMBYLONXNNZBLZ-FPLPWBNLSA-N 0 0 154.238 1.754 10 30 ADEERN CCOC(=O)[C@]1(C#N)CCC[C@H]1C 86658327 573548888 /nfs/dbraw/zinc/54/88/88/573548888.db2.gz NATFWUMIZMKXAA-SCZZXKLOSA-N 0 0 181.235 1.879 10 30 ADEERN CC1=CC(=O)[C@](C)([C@H](C)CCO)O1 238435801 573548891 /nfs/dbraw/zinc/54/88/91/573548891.db2.gz SRMHLYGSUAKWRL-XCBNKYQSSA-N 0 0 184.235 1.267 10 30 ADEERN O=C(CS)c1cccc(F)c1 259119520 573548934 /nfs/dbraw/zinc/54/89/34/573548934.db2.gz IMGKNXVKCGEDDP-UHFFFAOYSA-N 0 0 170.208 1.938 10 30 ADEERN C[C@@]1(C=O)CCS1 257825581 573548964 /nfs/dbraw/zinc/54/89/64/573548964.db2.gz GSEHMDGWGQCTKO-YFKPBYRVSA-N 0 0 116.185 1.081 10 30 ADEERN Cc1ccn2nc(CS)nc2c1 259502398 573550623 /nfs/dbraw/zinc/55/06/23/573550623.db2.gz OFGTWFWUQFHPCO-UHFFFAOYSA-N 0 0 179.248 1.468 10 30 ADEERN O=C[C@@H]1CCC[C@@H]2C[C@H]12 107395596 573550310 /nfs/dbraw/zinc/55/03/10/573550310.db2.gz FABPEZGWWCVERJ-CSMHCCOUSA-N 0 0 124.183 1.622 10 30 ADEERN O=C[C@@H]1CCC[C@H]2C[C@H]21 107395605 573550330 /nfs/dbraw/zinc/55/03/30/573550330.db2.gz FABPEZGWWCVERJ-BIIVOSGPSA-N 0 0 124.183 1.622 10 30 ADEERN C[C@@H](C=O)[C@H]1Cc2cccc(O)c2C1 257825831 573550365 /nfs/dbraw/zinc/55/03/65/573550365.db2.gz HJIDOTJPCGMRBI-WPRPVWTQSA-N 0 0 190.242 1.942 10 30 ADEERN C=C[C@@H](C)[C@H]1CCC1=O 238437917 573550390 /nfs/dbraw/zinc/55/03/90/573550390.db2.gz RFPQUMKMGHZNAG-RNFRBKRXSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@H]1CC(C=O)=C(O)C1(C)C 238437053 573550427 /nfs/dbraw/zinc/55/04/27/573550427.db2.gz ITALLFHEBWIDFM-NKWVEPMBSA-N 0 0 154.209 1.437 10 30 ADEERN CC[C@](C)(C[NH2+][C@@H](C)CC#N)[C@@H](C)O 308629614 573550428 /nfs/dbraw/zinc/55/04/28/573550428.db2.gz YKVSNLYEKILVEX-HBNTYKKESA-N 0 0 198.310 1.675 10 30 ADEERN C=C1[C@H](C)[C@H]1C=O 238437023 573550513 /nfs/dbraw/zinc/55/05/13/573550513.db2.gz JLIJOQITLCTKML-WDSKDSINSA-N 0 0 96.129 1.007 10 30 ADEERN C=C[C@H]1[C@@H](C(C)=O)[C@@H]1C 238436846 573550589 /nfs/dbraw/zinc/55/05/89/573550589.db2.gz JHRLYMDJTCTKHS-LPBLVHEISA-N 0 0 124.183 1.644 10 30 ADEERN C[C@H]1SCC[C@@H]1C=O 107396030 573550596 /nfs/dbraw/zinc/55/05/96/573550596.db2.gz QDPHYYRRQULFCU-PHDIDXHHSA-N 0 0 130.212 1.327 10 30 ADEERN C=C1C[C@](C)(O)[C@@](C)(C(C)=O)C1 197381318 573550652 /nfs/dbraw/zinc/55/06/52/573550652.db2.gz ZQYSWSAORDKUHG-ZJUUUORDSA-N 0 0 168.236 1.683 10 30 ADEERN N#C[C@H](N)c1ccc2ccc(=O)cc-2[nH]1 259504272 573550675 /nfs/dbraw/zinc/55/06/75/573550675.db2.gz BBZUVAXJCBILLH-VIFPVBQESA-N 0 0 199.213 1.464 10 30 ADEERN C#C[C@@H](C)N[C@@H](C)c1nnc(CC)o1 308630259 573550687 /nfs/dbraw/zinc/55/06/87/573550687.db2.gz YPBAKNOSEHSLLI-SFYZADRCSA-N 0 0 193.250 1.304 10 30 ADEERN C#CC[C@@H](CO)[C@H](C)C=C 238436869 573550726 /nfs/dbraw/zinc/55/07/26/573550726.db2.gz WSBAWINUCQSSDQ-BDAKNGLRSA-N 0 0 138.210 1.440 10 30 ADEERN COc1ccc([C@](C)(F)C=O)cc1O 257825841 573550729 /nfs/dbraw/zinc/55/07/29/573550729.db2.gz HJTAJMDILJADDO-SNVBAGLBSA-N 0 0 198.193 1.784 10 30 ADEERN C[C@H](CO)[C@H](O)C#Cc1ccccc1 238437151 573550759 /nfs/dbraw/zinc/55/07/59/573550759.db2.gz TYZAXCPWUIRAIR-ZYHUDNBSSA-N 0 0 190.242 1.027 10 30 ADEERN C#C[C@@H](C)N[C@H](C)c1nnc(CC)o1 308630249 573550776 /nfs/dbraw/zinc/55/07/76/573550776.db2.gz YPBAKNOSEHSLLI-HTQZYQBOSA-N 0 0 193.250 1.304 10 30 ADEERN N#CCCC(=O)c1cc[nH]c1 259120354 573550797 /nfs/dbraw/zinc/55/07/97/573550797.db2.gz DITIWMZLUPLKFL-UHFFFAOYSA-N 0 0 148.165 1.501 10 30 ADEERN C=C(C)C[C@H]1C(O)=CC(=O)[C@@H]1C 238437389 573550798 /nfs/dbraw/zinc/55/07/98/573550798.db2.gz MSQNJLPTUSOKEZ-HTQZYQBOSA-N 0 0 166.220 1.747 10 30 ADEERN O=C1C=CC(F)(F)C1 257826136 573550944 /nfs/dbraw/zinc/55/09/44/573550944.db2.gz HCAAKIHMISGUPM-UHFFFAOYSA-N 0 0 118.082 1.151 10 30 ADEERN C[C@H](C=O)[C@H](C)C1CC1 107395720 573551003 /nfs/dbraw/zinc/55/10/03/573551003.db2.gz ITQQNEBYOTZWGF-RQJHMYQMSA-N 0 0 126.199 1.868 10 30 ADEERN CCCCCOc1cc(C#N)ncn1 308627700 573551034 /nfs/dbraw/zinc/55/10/34/573551034.db2.gz XMFDWEPBEOPMGR-UHFFFAOYSA-N 0 0 191.234 1.917 10 30 ADEERN C#C[C@@H](O)CC/C(C)=C/COC(C)=O 308630012 573551057 /nfs/dbraw/zinc/55/10/57/573551057.db2.gz SSIWFNZFBKOUJN-MXMFLMJRSA-N 0 0 196.246 1.270 10 30 ADEERN C[C@H](C=O)C1CSC1 107396021 573551058 /nfs/dbraw/zinc/55/10/58/573551058.db2.gz CXWOYCHBYWDMES-RXMQYKEDSA-N 0 0 130.212 1.184 10 30 ADEERN C=C[C@H](N[C@@H]1CC[C@@H]2C[C@@H]21)C(=O)OC 308629727 573551096 /nfs/dbraw/zinc/55/10/96/573551096.db2.gz YLFKWBJWEDFCDY-XFWSIPNHSA-N 0 0 195.262 1.102 10 30 ADEERN C[C@@H](C=O)CC[C@@H]1OC1(C)C 238437596 573551104 /nfs/dbraw/zinc/55/11/04/573551104.db2.gz ZNWGJHWFDDOIMW-SFYZADRCSA-N 0 0 156.225 1.779 10 30 ADEERN Cc1ccncc1C#C[C@H](C)O 585144151 573551144 /nfs/dbraw/zinc/55/11/44/573551144.db2.gz DFWIBADURGJIQU-VIFPVBQESA-N 0 0 161.204 1.122 10 30 ADEERN C=C[C@@H](C)[C@H](O)CCCCO 238437445 573551785 /nfs/dbraw/zinc/55/17/85/573551785.db2.gz HOUOUUIOVPAPEC-RKDXNWHRSA-N 0 0 158.241 1.332 10 30 ADEERN C#C[C@H](CCC)N[C@@H]1C[C@H](C)OC1=O 308628273 573551222 /nfs/dbraw/zinc/55/12/22/573551222.db2.gz XTDHVUBDBTZAFF-IVZWLZJFSA-N 0 0 195.262 1.082 10 30 ADEERN Cc1cncc(-c2cc(C#N)on2)c1 259504243 573551244 /nfs/dbraw/zinc/55/12/44/573551244.db2.gz QLLIUOMVMHDJIW-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN CN(CO)N=Nc1ccccc1C#N 308629242 573551253 /nfs/dbraw/zinc/55/12/53/573551253.db2.gz RQMHYSPNSXAHOM-UHFFFAOYSA-N 0 0 190.206 1.439 10 30 ADEERN C#CCCN[C@@H](C(=O)OC)C(C)(C)C 308629756 573551261 /nfs/dbraw/zinc/55/12/61/573551261.db2.gz YLYVSBQFWJDCKT-VIFPVBQESA-N 0 0 197.278 1.187 10 30 ADEERN COC(=O)[C@H]1CC(C)(C)[C@@H]1C=O 224295390 573551277 /nfs/dbraw/zinc/55/12/77/573551277.db2.gz ZFGNZXFVVRBDQE-NKWVEPMBSA-N 0 0 170.208 1.021 10 30 ADEERN C[C@H]1SCC[C@H]1C#N 107395771 573551324 /nfs/dbraw/zinc/55/13/24/573551324.db2.gz ODDAHTUOUQGPPE-RITPCOANSA-N 0 0 127.212 1.652 10 30 ADEERN C[C@H](C=O)[C@H]1Cc2cccc(O)c2C1 257825829 573551355 /nfs/dbraw/zinc/55/13/55/573551355.db2.gz HJIDOTJPCGMRBI-SCZZXKLOSA-N 0 0 190.242 1.942 10 30 ADEERN C[C@@H]1C(=O)C[C@@H]2C[C@@](C)(C=O)C[C@H]21 238437667 573551402 /nfs/dbraw/zinc/55/14/02/573551402.db2.gz VCWYKTJRQCJRHU-QCBRBAQYSA-N 0 0 180.247 1.827 10 30 ADEERN O=C[C@@H]1CC[C@H]2C[C@H]21 107395445 573551453 /nfs/dbraw/zinc/55/14/53/573551453.db2.gz YZQIORXABXCMKQ-LYFYHCNISA-N 0 0 110.156 1.231 10 30 ADEERN Cc1c(N)ccc2c1C[C@H](C#N)O2 259502916 573551455 /nfs/dbraw/zinc/55/14/55/573551455.db2.gz UYVDXYJXGYGLTD-SSDOTTSWSA-N 0 0 174.203 1.404 10 30 ADEERN C[C@H](C=O)[C@@H]1Cc2cccc(O)c2C1 257825828 573551506 /nfs/dbraw/zinc/55/15/06/573551506.db2.gz HJIDOTJPCGMRBI-PSASIEDQSA-N 0 0 190.242 1.942 10 30 ADEERN C#CCCC[C@@H](CC[C@H](C)OC)NN 161014668 573551619 /nfs/dbraw/zinc/55/16/19/573551619.db2.gz CHZNXROCRUCCDT-QWRGUYRKSA-N 0 0 198.310 1.437 10 30 ADEERN C[C@H](CO)[C@H](O)C#Cc1ccsc1 238437166 573551625 /nfs/dbraw/zinc/55/16/25/573551625.db2.gz ZQUUNXMJFVSZBB-PSASIEDQSA-N 0 0 196.271 1.089 10 30 ADEERN C#C[C@H](CCC)N[C@H]1C[C@@H](C)OC1=O 308628270 573551721 /nfs/dbraw/zinc/55/17/21/573551721.db2.gz XTDHVUBDBTZAFF-BBBLOLIVSA-N 0 0 195.262 1.082 10 30 ADEERN C=C(C)c1ncc(C)cn1 257826070 573551722 /nfs/dbraw/zinc/55/17/22/573551722.db2.gz GWMPWJFRWUFOOV-UHFFFAOYSA-N 0 0 134.182 1.818 10 30 ADEERN C[C@@H]1SCC[C@@H]1C=O 107396032 573551644 /nfs/dbraw/zinc/55/16/44/573551644.db2.gz QDPHYYRRQULFCU-NTSWFWBYSA-N 0 0 130.212 1.327 10 30 ADEERN C#CCCCCC#C[C@H](C)O 223142511 573551653 /nfs/dbraw/zinc/55/16/53/573551653.db2.gz YNCXUZJXUZIDDP-JTQLQIEISA-N 0 0 150.221 1.564 10 30 ADEERN C[C@@H](O)C/N=C\C#Cc1ccccc1 308628680 573551672 /nfs/dbraw/zinc/55/16/72/573551672.db2.gz QTUHGZAWOFGIRE-NASPGAHYSA-N 0 0 187.242 1.490 10 30 ADEERN N[C@@H](C=O)c1ccc(F)c(Cl)c1 259120268 573551688 /nfs/dbraw/zinc/55/16/88/573551688.db2.gz BXVYXNHPTOWHLW-QMMMGPOBSA-N 0 0 187.601 1.678 10 30 ADEERN C[C@@H](C=O)[C@@H]1Cc2cccc(O)c2C1 257825830 573551692 /nfs/dbraw/zinc/55/16/92/573551692.db2.gz HJIDOTJPCGMRBI-WCBMZHEXSA-N 0 0 190.242 1.942 10 30 ADEERN N#C[C@H]1C[C@@H]2COC[C@@H]2C1 259503293 573551809 /nfs/dbraw/zinc/55/18/09/573551809.db2.gz BBCXTPHHDVDUSH-RNLVFQAGSA-N 0 0 137.182 1.183 10 30 ADEERN NC=CC(=O)C=Cc1ccccc1 223137942 573551811 /nfs/dbraw/zinc/55/18/11/573551811.db2.gz CBUBDSRRJDLPCL-MUIOLIGRSA-N 0 0 173.215 1.741 10 30 ADEERN C[C@@H]1C[C@@H]1[C@@H](C=O)C1CC1 238437055 573551926 /nfs/dbraw/zinc/55/19/26/573551926.db2.gz HBLBRDSWBPITNY-YEPSODPASA-N 0 0 138.210 1.868 10 30 ADEERN C[C@@H]1SCC[C@H]1C=O 107396028 573551929 /nfs/dbraw/zinc/55/19/29/573551929.db2.gz QDPHYYRRQULFCU-WDSKDSINSA-N 0 0 130.212 1.327 10 30 ADEERN CCC[C@H](O)C#C/C=C\[C@@H](O)CCC 308628350 573552045 /nfs/dbraw/zinc/55/20/45/573552045.db2.gz QGCIBGKPZXLDCI-MGNOMUQKSA-N 0 0 196.290 1.868 10 30 ADEERN C=C[C@@H](C)[C@H]1CCC(=O)[C@@H]1C#N 238437903 573552152 /nfs/dbraw/zinc/55/21/52/573552152.db2.gz YQYKSKUYXHXNFC-IWSPIJDZSA-N 0 0 163.220 1.927 10 30 ADEERN C[C@H]1C(=O)[C@](Cl)(C#N)C1(C)C 238438109 573552179 /nfs/dbraw/zinc/55/21/79/573552179.db2.gz FGQUCVYRIVCMKJ-YLWLKBPMSA-N 0 0 171.627 1.733 10 30 ADEERN C=C[C@@H](C)[C@@H]1C=CNC([S-])=[NH+]1 238438094 573552229 /nfs/dbraw/zinc/55/22/29/573552229.db2.gz 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N[C@H](C=O)c1ccc(F)c(Cl)c1 259120266 573552414 /nfs/dbraw/zinc/55/24/14/573552414.db2.gz BXVYXNHPTOWHLW-MRVPVSSYSA-N 0 0 187.601 1.678 10 30 ADEERN C=C1OC[C@H](CC(C)=O)[C@H]1C 238437464 573552420 /nfs/dbraw/zinc/55/24/20/573552420.db2.gz HKNAGDQFAIGOPO-CBAPKCEASA-N 0 0 154.209 1.762 10 30 ADEERN CCOCC(C)(C)CC=O 259503141 573552430 /nfs/dbraw/zinc/55/24/30/573552430.db2.gz YWLXPPAHJPTEHM-UHFFFAOYSA-N 0 0 144.214 1.638 10 30 ADEERN CCc1cc(C#N)c(N)c(C#N)c1C 135775370 573552488 /nfs/dbraw/zinc/55/24/88/573552488.db2.gz IKMQYIULKYFGIV-UHFFFAOYSA-N 0 0 185.230 1.883 10 30 ADEERN C[C@H](C=O)[C@@H](C)C1CC1 107395716 573552503 /nfs/dbraw/zinc/55/25/03/573552503.db2.gz ITQQNEBYOTZWGF-RNFRBKRXSA-N 0 0 126.199 1.868 10 30 ADEERN C=C[C@@H](C)[C@H]1OCCC1=O 238438205 573552520 /nfs/dbraw/zinc/55/25/20/573552520.db2.gz MTXDKPFDYGVDQF-HTRCEHHLSA-N 0 0 140.182 1.167 10 30 ADEERN C[C@@H](C1CC1)[C@@H](C)C=O 107395714 573552573 /nfs/dbraw/zinc/55/25/73/573552573.db2.gz ITQQNEBYOTZWGF-NKWVEPMBSA-N 0 0 126.199 1.868 10 30 ADEERN CN=Nc1ccc(O)c(O)c1 197046086 573552577 /nfs/dbraw/zinc/55/25/77/573552577.db2.gz PZWHPXZSKYXRIN-UHFFFAOYSA-N 0 0 152.153 1.125 10 30 ADEERN C[C@H](O)C/N=C\C#Cc1ccccc1 308628679 573552594 /nfs/dbraw/zinc/55/25/94/573552594.db2.gz QTUHGZAWOFGIRE-KWJWQAOWSA-N 0 0 187.242 1.490 10 30 ADEERN N#Cc1ccc(-c2ccc(C=O)[nH]2)o1 259504169 573552598 /nfs/dbraw/zinc/55/25/98/573552598.db2.gz QKJOAKFUTKDGEA-UHFFFAOYSA-N 0 0 186.170 1.959 10 30 ADEERN C=C1C[C@](C)(C(C)=O)[C@](C)(O)C1 197381304 573552640 /nfs/dbraw/zinc/55/26/40/573552640.db2.gz ZQYSWSAORDKUHG-NXEZZACHSA-N 0 0 168.236 1.683 10 30 ADEERN C=CCOC(=O)O/C=C/C=C\[C@H](C)O 308628689 573552698 /nfs/dbraw/zinc/55/26/98/573552698.db2.gz QVWDPBHUCFEJMO-WFZRNIEOSA-N 0 0 198.218 1.776 10 30 ADEERN CCC1(CS)COC1 258773562 573552706 /nfs/dbraw/zinc/55/27/06/573552706.db2.gz LLWAVKFMGAEVBN-UHFFFAOYSA-N 0 0 132.228 1.343 10 30 ADEERN Cc1c(N)ccc2c1C[C@@H](C#N)O2 259502918 573552739 /nfs/dbraw/zinc/55/27/39/573552739.db2.gz 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/nfs/dbraw/zinc/55/30/25/573553025.db2.gz SWXASCLOKGAVKD-RNFRBKRXSA-N 0 0 182.219 1.006 10 30 ADEERN COc1nonc1N=[N+]=[N-] 223670085 573553028 /nfs/dbraw/zinc/55/30/28/573553028.db2.gz PIJYRWFXADDEMA-UHFFFAOYSA-N 0 0 141.090 1.020 10 30 ADEERN CC[C@](C)(C[NH2+][C@@H](C)CC#N)[C@H](C)O 308629612 573553081 /nfs/dbraw/zinc/55/30/81/573553081.db2.gz YKVSNLYEKILVEX-GARJFASQSA-N 0 0 198.310 1.675 10 30 ADEERN C[C@]12C=CC(=O)[C@H]1CCC2 238437575 573553114 /nfs/dbraw/zinc/55/31/14/573553114.db2.gz KBLHJTSNYMQRMX-APPZFPTMSA-N 0 0 136.194 1.932 10 30 ADEERN C[C@H]1C(c2ccccc2)=NO[C@@H]1C=O 238437167 573553124 /nfs/dbraw/zinc/55/31/24/573553124.db2.gz HSFSURQVJUIAPA-PSASIEDQSA-N 0 0 189.214 1.625 10 30 ADEERN N#Cc1ccccc1NCS 258773232 573553174 /nfs/dbraw/zinc/55/31/74/573553174.db2.gz YZVDPOXLEGBPOJ-UHFFFAOYSA-N 0 0 164.233 1.857 10 30 ADEERN C=CC[C@H](O)c1cccc(N)c1 236343351 573553182 /nfs/dbraw/zinc/55/31/82/573553182.db2.gz DQJSFGYANIYANP-JTQLQIEISA-N 0 0 163.220 1.878 10 30 ADEERN O=CCCCC(=O)C1CC1 95725601 573553200 /nfs/dbraw/zinc/55/32/00/573553200.db2.gz FVAYFNUQDFFFGW-UHFFFAOYSA-N 0 0 140.182 1.335 10 30 ADEERN C[C@@H](S)C1CCOCC1 259119747 573553209 /nfs/dbraw/zinc/55/32/09/573553209.db2.gz GNMOMWFQSFGQHD-ZCFIWIBFSA-N 0 0 146.255 1.731 10 30 ADEERN C[C@@H]1SCC[C@H]1C#N 107395773 573553265 /nfs/dbraw/zinc/55/32/65/573553265.db2.gz ODDAHTUOUQGPPE-WDSKDSINSA-N 0 0 127.212 1.652 10 30 ADEERN C[C@H](O)C[C@@H]1O[C@H]1Cc1ccccc1 308629236 573553270 /nfs/dbraw/zinc/55/32/70/573553270.db2.gz RPBGNMAAJKYNLF-DLOVCJGASA-N 0 0 192.258 1.767 10 30 ADEERN C[C@@H]1CCC(N(C)C)=CC1=O 238438351 573553283 /nfs/dbraw/zinc/55/32/83/573553283.db2.gz ZBLMQQWTABASTE-SSDOTTSWSA-N 0 0 153.225 1.431 10 30 ADEERN C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O 238438472 573554549 /nfs/dbraw/zinc/55/45/49/573554549.db2.gz GYPVPSAMCZUXTM-XVKPBYJWSA-N 0 0 168.236 1.539 10 30 ADEERN C=CCCCCCON 236314308 573553349 /nfs/dbraw/zinc/55/33/49/573553349.db2.gz MJHGGUGYDMVDTC-UHFFFAOYSA-N 0 0 129.203 1.623 10 30 ADEERN ON=C1CCc2ccccc2C[C@H]1O 308629220 573553356 /nfs/dbraw/zinc/55/33/56/573553356.db2.gz RNQYOEPLIIGKFH-LLVKDONJSA-N 0 0 191.230 1.366 10 30 ADEERN C=C[C@H](N[C@@H]1CC[C@H]2C[C@H]21)C(=O)OC 308629726 573553422 /nfs/dbraw/zinc/55/34/22/573553422.db2.gz YLFKWBJWEDFCDY-QCLAVDOMSA-N 0 0 195.262 1.102 10 30 ADEERN C#CCNc1ccc([N+](=O)[O-])c(N)c1 236341571 573553457 /nfs/dbraw/zinc/55/34/57/573553457.db2.gz TYSOMJNUNYYGOY-UHFFFAOYSA-N 0 0 191.190 1.222 10 30 ADEERN CCC[C@H](O)C#C/C=C\[C@H](O)CCC 308628352 573553523 /nfs/dbraw/zinc/55/35/23/573553523.db2.gz QGCIBGKPZXLDCI-SGLQCISKSA-N 0 0 196.290 1.868 10 30 ADEERN CC(C)(CCC#N)[C@H]1OC[C@H](CO)O1 144614951 573553524 /nfs/dbraw/zinc/55/35/24/573553524.db2.gz YJAKBMWNRRXCTA-IUCAKERBSA-N 0 0 199.250 1.050 10 30 ADEERN C[C@H](O)C[C@H]1O[C@H]1Cc1ccccc1 308629237 573553538 /nfs/dbraw/zinc/55/35/38/573553538.db2.gz RPBGNMAAJKYNLF-WCQGTBRESA-N 0 0 192.258 1.767 10 30 ADEERN CSc1nc(Cl)cc(C#N)n1 238437157 573553582 /nfs/dbraw/zinc/55/35/82/573553582.db2.gz FBYJWUBKXMDKFY-UHFFFAOYSA-N 0 0 185.639 1.724 10 30 ADEERN N[C@@H](S)c1ccc(F)cc1F 259508308 573553597 /nfs/dbraw/zinc/55/35/97/573553597.db2.gz RJPCBGRSAZBQQP-ZETCQYMHSA-N 0 0 175.203 1.852 10 30 ADEERN CCC(C)(C)N[C@H](C)C(=O)OCC#N 308627935 573553598 /nfs/dbraw/zinc/55/35/98/573553598.db2.gz XNQSYQOUDAIPBB-MRVPVSSYSA-N 0 0 198.266 1.220 10 30 ADEERN C=C(C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H](F)C1 223120662 573554576 /nfs/dbraw/zinc/55/45/76/573554576.db2.gz FEVYGZOAGVKLCT-JXUBOQSCSA-N 0 0 188.242 1.423 10 30 ADEERN N#Cc1nonc1OC1CCCC1 259614928 573553608 /nfs/dbraw/zinc/55/36/08/573553608.db2.gz GGPAAPBFTUWQLZ-UHFFFAOYSA-N 0 0 179.179 1.263 10 30 ADEERN C[C@@H]1SCC[C@@H]1C#N 107395777 573553693 /nfs/dbraw/zinc/55/36/93/573553693.db2.gz ODDAHTUOUQGPPE-NTSWFWBYSA-N 0 0 127.212 1.652 10 30 ADEERN C[C@@](O)(C=O)CCc1ccc(O)cc1 257830209 573553695 /nfs/dbraw/zinc/55/36/95/573553695.db2.gz IYNSRZJCJHDUPY-NSHDSACASA-N 0 0 194.230 1.275 10 30 ADEERN CC[C@](C)(C[NH2+][C@H](C)CC#N)[C@@H](C)O 308629613 573553740 /nfs/dbraw/zinc/55/37/40/573553740.db2.gz YKVSNLYEKILVEX-GMTAPVOTSA-N 0 0 198.310 1.675 10 30 ADEERN CC1=CC(=O)[C@@H]([C@H](C)CO)CC1 238437577 573553747 /nfs/dbraw/zinc/55/37/47/573553747.db2.gz OYDJONALTVTUJU-RKDXNWHRSA-N 0 0 168.236 1.540 10 30 ADEERN C=CC[C@@H](O)c1cccc(N)c1 236343525 573553854 /nfs/dbraw/zinc/55/38/54/573553854.db2.gz DQJSFGYANIYANP-SNVBAGLBSA-N 0 0 163.220 1.878 10 30 ADEERN C[C@@H](C=O)C1CSC1 107396019 573553865 /nfs/dbraw/zinc/55/38/65/573553865.db2.gz CXWOYCHBYWDMES-YFKPBYRVSA-N 0 0 130.212 1.184 10 30 ADEERN C[C@H](S)C1CCOCC1 259119742 573554581 /nfs/dbraw/zinc/55/45/81/573554581.db2.gz GNMOMWFQSFGQHD-LURJTMIESA-N 0 0 146.255 1.731 10 30 ADEERN N#CCC[C@@H]1CC[C@H](CCC#N)[C@H]1O 308627912 573553933 /nfs/dbraw/zinc/55/39/33/573553933.db2.gz POXVUJYFTLUQES-URLYPYJESA-N 0 0 192.262 1.981 10 30 ADEERN C#C[C@H](C)N[C@H](C)c1nnc(CC)o1 308630253 573553958 /nfs/dbraw/zinc/55/39/58/573553958.db2.gz YPBAKNOSEHSLLI-JGVFFNPUSA-N 0 0 193.250 1.304 10 30 ADEERN COC(=O)c1ccccc1NCS 258773240 573553966 /nfs/dbraw/zinc/55/39/66/573553966.db2.gz YZYOQLYVMIHDJC-UHFFFAOYSA-N 0 0 197.259 1.772 10 30 ADEERN CCO[C@@H](C=O)[C@H]1CCCOC1 257830154 573553999 /nfs/dbraw/zinc/55/39/99/573553999.db2.gz JCDWXOFREDIELB-IUCAKERBSA-N 0 0 172.224 1.017 10 30 ADEERN CCCc1ccc(NCCS)nn1 259120773 573554005 /nfs/dbraw/zinc/55/40/05/573554005.db2.gz BZEIFMQKIXSUIV-UHFFFAOYSA-N 0 0 197.307 1.771 10 30 ADEERN CCNC=CC(=O)CC 211908173 573554013 /nfs/dbraw/zinc/55/40/13/573554013.db2.gz PFMSLHKFUJOXSD-WAYWQWQTSA-N 0 0 127.187 1.089 10 30 ADEERN C=C[C@@H](C)[C@](C)(O)CC(C)=O 238438391 573554590 /nfs/dbraw/zinc/55/45/90/573554590.db2.gz YHORJWASLVERCF-VXNVDRBHSA-N 0 0 156.225 1.539 10 30 ADEERN N#CCCC1CSC1 107395769 573554366 /nfs/dbraw/zinc/55/43/66/573554366.db2.gz OAINEVNZFLBOTL-UHFFFAOYSA-N 0 0 127.212 1.653 10 30 ADEERN C[C@@H](C=O)[C@H](C)C1CC1 107395718 573554416 /nfs/dbraw/zinc/55/44/16/573554416.db2.gz ITQQNEBYOTZWGF-BQBZGAKWSA-N 0 0 126.199 1.868 10 30 ADEERN C#CCCC(=O)Nc1cccc(N)c1 236341149 573554418 /nfs/dbraw/zinc/55/44/18/573554418.db2.gz NIMSRBBBLAYKOV-UHFFFAOYSA-N 0 0 188.230 1.621 10 30 ADEERN SCC1(C2CCOCC2)COC1 259122589 573554520 /nfs/dbraw/zinc/55/45/20/573554520.db2.gz GSAXMTWNMDRQML-UHFFFAOYSA-N 0 0 188.292 1.359 10 30 ADEERN C(=NNCC1CC1)c1nccs1 393500063 573554525 /nfs/dbraw/zinc/55/45/25/573554525.db2.gz RYRNAWAREHPDGV-UHFFFAOYSA-N 0 0 181.264 1.477 10 30 ADEERN CC(=O)c1cccc(NC(=O)C#N)c1 258775563 573554621 /nfs/dbraw/zinc/55/46/21/573554621.db2.gz QDQUHRRQMWKFTL-UHFFFAOYSA-N 0 0 188.186 1.351 10 30 ADEERN O=CC1=C(O)CC[C@@H]2CCCC(=O)[C@H]12 308619919 573555601 /nfs/dbraw/zinc/55/56/01/573555601.db2.gz DOTLTDSUNLYADR-LGBACKGDSA-N 0 0 194.230 1.777 10 30 ADEERN O=CC(F)(F)c1ccc(O)c(O)c1 257830213 573555523 /nfs/dbraw/zinc/55/55/23/573555523.db2.gz IYQDZWRDYXZYMS-UHFFFAOYSA-N 0 0 188.129 1.389 10 30 ADEERN C#CCCC[C@H](CC[C@@H](C)OC)NN 161014607 573555533 /nfs/dbraw/zinc/55/55/33/573555533.db2.gz CHZNXROCRUCCDT-GHMZBOCLSA-N 0 0 198.310 1.437 10 30 ADEERN CO[C@H](CC=O)[C@H]1CCCOC1 257830128 573556867 /nfs/dbraw/zinc/55/68/67/573556867.db2.gz JBWGBIDKGMODPN-DTWKUNHWSA-N 0 0 172.224 1.017 10 30 ADEERN C[C@@H](C=O)[C@@H]1CCSC1 107397129 573556826 /nfs/dbraw/zinc/55/68/26/573556826.db2.gz ZOFVBHZQZYCPAQ-NKWVEPMBSA-N 0 0 144.239 1.575 10 30 ADEERN CC1C(=O)C(=O)[C@H](CCCO)[C@H]1C 238438677 573556828 /nfs/dbraw/zinc/55/68/28/573556828.db2.gz VCYUOCBFQKONQI-POYBYMJQSA-N 0 0 184.235 1.426 10 30 ADEERN CCCC(C)(C)CNC(=O)C#N 258782566 573566506 /nfs/dbraw/zinc/56/65/06/573566506.db2.gz YQFWTUYVXXEGPM-UHFFFAOYSA-N 0 0 168.240 1.452 10 30 ADEERN C[C@H](C=O)[C@@H]1CCSC1 107397130 573556550 /nfs/dbraw/zinc/55/65/50/573556550.db2.gz ZOFVBHZQZYCPAQ-RNFRBKRXSA-N 0 0 144.239 1.575 10 30 ADEERN C[C@H](O)CCCCC=O 95704597 573556591 /nfs/dbraw/zinc/55/65/91/573556591.db2.gz GOSPSGSNORWRSV-ZETCQYMHSA-N 0 0 130.187 1.127 10 30 ADEERN Cc1nc2c(s1)COC[C@@H]2C#N 259614950 573556616 /nfs/dbraw/zinc/55/66/16/573556616.db2.gz GGYCKOSYFIDSBN-LURJTMIESA-N 0 0 180.232 1.589 10 30 ADEERN N#Cc1c(O)c[nH]c1-c1cccnc1 259504744 573556626 /nfs/dbraw/zinc/55/66/26/573556626.db2.gz VDIJPXYCQZKSJU-UHFFFAOYSA-N 0 0 185.186 1.654 10 30 ADEERN CN(CCCC#N)C(=O)C(C)(C)C 259504980 573556686 /nfs/dbraw/zinc/55/66/86/573556686.db2.gz VIBBQNKAMQMHAG-UHFFFAOYSA-N 0 0 182.267 1.795 10 30 ADEERN C[C@@H]([C@@H](C#N)CO)C(C)(C)C 238433110 573566755 /nfs/dbraw/zinc/56/67/55/573566755.db2.gz QPNQTBFZNCEYOE-YUMQZZPRSA-N 0 0 155.241 1.801 10 30 ADEERN C[C@](O)(C=O)CCc1ccc(O)cc1 257830207 573556724 /nfs/dbraw/zinc/55/67/24/573556724.db2.gz IYNSRZJCJHDUPY-LLVKDONJSA-N 0 0 194.230 1.275 10 30 ADEERN CC[C@@H](C#N)N[C@@H](CCOC)C(C)C 308620737 573556899 /nfs/dbraw/zinc/55/68/99/573556899.db2.gz SZYJQTWXAPDBLG-QWRGUYRKSA-N 0 0 198.310 1.939 10 30 ADEERN Cc1cc(CC#N)cc(O)c1F 258060272 573556775 /nfs/dbraw/zinc/55/67/75/573556775.db2.gz SLWXEHNPZKLBFD-UHFFFAOYSA-N 0 0 165.167 1.906 10 30 ADEERN C=C[C@@H]1CCC[C@H]1NC1=CC(=O)OC1 211908247 573556820 /nfs/dbraw/zinc/55/68/20/573556820.db2.gz RGMLTUOJYMIDNS-PSASIEDQSA-N 0 0 193.246 1.371 10 30 ADEERN CO[C@@H](C=O)Cc1ccccc1O 257830302 573557290 /nfs/dbraw/zinc/55/72/90/573557290.db2.gz JFULJOXMHCLXEL-SECBINFHSA-N 0 0 180.203 1.149 10 30 ADEERN Cc1nn(C)cc1[C@H](C)C#N 83569968 573557361 /nfs/dbraw/zinc/55/73/61/573557361.db2.gz JLJXUYINTSJIJY-ZCFIWIBFSA-N 0 0 149.197 1.356 10 30 ADEERN C=C[C@@H](C)/C=C/CO 238438756 573557553 /nfs/dbraw/zinc/55/75/53/573557553.db2.gz XBOGKTNPCTWGRR-SMMXGFFBSA-N 0 0 112.172 1.357 10 30 ADEERN C[C@H](O)c1ccc(CC#N)cc1 238439143 573557439 /nfs/dbraw/zinc/55/74/39/573557439.db2.gz VTSKSKUJSCTMBD-QMMMGPOBSA-N 0 0 161.204 1.806 10 30 ADEERN CCCNC(=NN)c1csc(C)n1 83576168 573557459 /nfs/dbraw/zinc/55/74/59/573557459.db2.gz RHFLWXCXHJGXDO-UHFFFAOYSA-N 0 0 198.295 1.071 10 30 ADEERN C[C@@H](C=O)C1CCOCC1 107396812 573557482 /nfs/dbraw/zinc/55/74/82/573557482.db2.gz PVDKDQFFDBUGDG-ZETCQYMHSA-N 0 0 142.198 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/nfs/dbraw/zinc/55/79/70/573557970.db2.gz QRYYWAIXRVOGQY-QMMMGPOBSA-N 0 0 195.266 1.292 10 30 ADEERN Cc1nc(C(=O)NCCC#N)cs1 83575296 573557985 /nfs/dbraw/zinc/55/79/85/573557985.db2.gz HFMKTFGNSZOKGW-UHFFFAOYSA-N 0 0 195.247 1.095 10 30 ADEERN C[C@H](C=O)[C@@H]1CCCOC1 107396819 573558010 /nfs/dbraw/zinc/55/80/10/573558010.db2.gz HSJRTJRNUWQUHR-HTQZYQBOSA-N 0 0 142.198 1.248 10 30 ADEERN O=CCC[C@H]1CCSC1 107397120 573558045 /nfs/dbraw/zinc/55/80/45/573558045.db2.gz GWYDKOXWQRZWDJ-ZETCQYMHSA-N 0 0 144.239 1.719 10 30 ADEERN C#CCC(=O)Nc1cc(F)ccc1N 236334904 573558109 /nfs/dbraw/zinc/55/81/09/573558109.db2.gz BQSFUVAWBIFIOU-UHFFFAOYSA-N 0 0 192.193 1.370 10 30 ADEERN O=CC1=C(O)CC[C@@H]2CCCC(=O)[C@@H]12 308619915 573558116 /nfs/dbraw/zinc/55/81/16/573558116.db2.gz DOTLTDSUNLYADR-IPNPMCPJSA-N 0 0 194.230 1.777 10 30 ADEERN C#CCCC(=O)Nc1ccc(N)nc1 236349420 573558195 /nfs/dbraw/zinc/55/81/95/573558195.db2.gz UIOHQABRWMKWOL-UHFFFAOYSA-N 0 0 189.218 1.016 10 30 ADEERN N#Cc1ccncc1NCc1c[nH]cn1 135790457 573558234 /nfs/dbraw/zinc/55/82/34/573558234.db2.gz ALDJZAROBVXCLR-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN CC(C)Cn1cnnc1CCC#N 259506911 573558271 /nfs/dbraw/zinc/55/82/71/573558271.db2.gz VOEXDDALBVGXTL-UHFFFAOYSA-N 0 0 178.239 1.390 10 30 ADEERN C#C[C@](C)(C=C)[C@@H](C)O 238440166 573558342 /nfs/dbraw/zinc/55/83/42/573558342.db2.gz VQJXPEUACYQNDO-HTQZYQBOSA-N 0 0 124.183 1.193 10 30 ADEERN C=C1CC[C@H]1OC 145218005 573558349 /nfs/dbraw/zinc/55/83/49/573558349.db2.gz CGIASKWCDMIIKN-ZCFIWIBFSA-N 0 0 98.145 1.351 10 30 ADEERN CCc1[nH]c(-c2cnco2)nc1C#N 259508243 573558369 /nfs/dbraw/zinc/55/83/69/573558369.db2.gz QYLFINABXDZECZ-UHFFFAOYSA-N 0 0 188.190 1.499 10 30 ADEERN N#CCCC(=O)NCCC1CCCC1 258774754 573558416 /nfs/dbraw/zinc/55/84/16/573558416.db2.gz XRELQQXTKRWMGB-UHFFFAOYSA-N 0 0 194.278 1.987 10 30 ADEERN CC=NN(CCO)c1ccccc1 393535959 573558427 /nfs/dbraw/zinc/55/84/27/573558427.db2.gz DYVSCNSZBBFRCO-UHFFFAOYSA-N 0 0 178.235 1.491 10 30 ADEERN CC1=C(C)[C@H](C)C1=O 145133039 573559434 /nfs/dbraw/zinc/55/94/34/573559434.db2.gz BPLPQJRDQDUXLQ-YFKPBYRVSA-N 0 0 110.156 1.542 10 30 ADEERN C#C[C@@H](COC)NCc1ccc(C)o1 308620659 573558461 /nfs/dbraw/zinc/55/84/61/573558461.db2.gz SXDUUBNMPMODHU-JTQLQIEISA-N 0 0 193.246 1.326 10 30 ADEERN CCn1[nH]c2cccc(C#N)c2c1=O 257831080 573558497 /nfs/dbraw/zinc/55/84/97/573558497.db2.gz JLJYUAOQHUNZBT-UHFFFAOYSA-N 0 0 187.202 1.221 10 30 ADEERN CCSc1cc(C#N)cnn1 306659116 573558500 /nfs/dbraw/zinc/55/85/00/573558500.db2.gz ONBWEEHPBRQMGJ-UHFFFAOYSA-N 0 0 165.221 1.460 10 30 ADEERN CC=C=CC(=O)c1cnn(C)c1 83571647 573558518 /nfs/dbraw/zinc/55/85/18/573558518.db2.gz ISOWFNXWMJLUGL-UHFFFAOYSA-N 0 0 162.192 1.016 10 30 ADEERN C[C@@H](C=O)[C@H]1CCCOC1 107396821 573558596 /nfs/dbraw/zinc/55/85/96/573558596.db2.gz HSJRTJRNUWQUHR-YUMQZZPRSA-N 0 0 142.198 1.248 10 30 ADEERN CC(C)[C@@H](C)Oc1ncncc1C#N 306656937 573558641 /nfs/dbraw/zinc/55/86/41/573558641.db2.gz MCVQWVQSAKLNPC-MRVPVSSYSA-N 0 0 191.234 1.772 10 30 ADEERN CCC/C(C)=C\[C@H](O)[C@@H](O)CCC#N 308619852 573558699 /nfs/dbraw/zinc/55/86/99/573558699.db2.gz DJZYEXPWFAVRJF-QGNYPYLESA-N 0 0 197.278 1.758 10 30 ADEERN C=CCCNc1ncc(C#N)cc1N 236332629 573558726 /nfs/dbraw/zinc/55/87/26/573558726.db2.gz WVDWGVZYVIVVIP-UHFFFAOYSA-N 0 0 188.234 1.523 10 30 ADEERN OCC#CC[C@@H]1CCCSC1 258061027 573558808 /nfs/dbraw/zinc/55/88/08/573558808.db2.gz DSGPANZAZSJCLJ-SECBINFHSA-N 0 0 170.277 1.515 10 30 ADEERN C[C@@H]1SCC[C@H]1CC=O 107397123 573558815 /nfs/dbraw/zinc/55/88/15/573558815.db2.gz QQWSZVQHEFTLOW-NKWVEPMBSA-N 0 0 144.239 1.717 10 30 ADEERN C[C@H]1C[C@@H](CC=O)CCO1 107396808 573558842 /nfs/dbraw/zinc/55/88/42/573558842.db2.gz HLIDVHKTGBCMJK-YUMQZZPRSA-N 0 0 142.198 1.391 10 30 ADEERN C[C@H](O)/C=C\C#CC#CCCCCO 308620545 573558916 /nfs/dbraw/zinc/55/89/16/573558916.db2.gz DRLRRLJPGJGTKS-CUZBXDDWSA-N 0 0 192.258 1.093 10 30 ADEERN Cc1ccc(CN(C)C(=O)C#N)cc1 258774563 573558922 /nfs/dbraw/zinc/55/89/22/573558922.db2.gz XNTUPFJPWIPYHJ-UHFFFAOYSA-N 0 0 188.230 1.477 10 30 ADEERN Cc1nc(CS)[nH]c1C 258777509 573558930 /nfs/dbraw/zinc/55/89/30/573558930.db2.gz UNHLOIFSCRPXGR-UHFFFAOYSA-N 0 0 142.227 1.456 10 30 ADEERN CC1=C(C)[C@@H](C)C1=O 145132823 573559010 /nfs/dbraw/zinc/55/90/10/573559010.db2.gz BPLPQJRDQDUXLQ-RXMQYKEDSA-N 0 0 110.156 1.542 10 30 ADEERN C#C[C@@](C)(C(=C)C)[C@@H](C)O 238440143 573559092 /nfs/dbraw/zinc/55/90/92/573559092.db2.gz OVLXWVXCHDNUKU-BDAKNGLRSA-N 0 0 138.210 1.583 10 30 ADEERN CN[C@@H](S)c1ccc(OC)cc1 259507777 573559145 /nfs/dbraw/zinc/55/91/45/573559145.db2.gz SLGWTHMHELLWFR-VIFPVBQESA-N 0 0 183.276 1.843 10 30 ADEERN CCc1csc(N)c1C#N 59296506 573559178 /nfs/dbraw/zinc/55/91/78/573559178.db2.gz WIBSUGRBLQDHRV-UHFFFAOYSA-N 0 0 152.222 1.764 10 30 ADEERN CN(Cc1cc[nH]c1)C(=O)CCS 258776158 573559202 /nfs/dbraw/zinc/55/92/02/573559202.db2.gz XVWQWSMOLBCOAO-UHFFFAOYSA-N 0 0 198.291 1.293 10 30 ADEERN N#Cc1[nH]cc(C=O)c1C1CC1 259614218 573559216 /nfs/dbraw/zinc/55/92/16/573559216.db2.gz FGYALVAEAOLHBK-UHFFFAOYSA-N 0 0 160.176 1.576 10 30 ADEERN C=C[C@H](C)CN(C)C(=O)[C@@H]1CCO1 394352808 573559249 /nfs/dbraw/zinc/55/92/49/573559249.db2.gz OZUFHRLQYUKXCJ-IUCAKERBSA-N 0 0 183.251 1.056 10 30 ADEERN CSCC(=O)C(C#N)=C(O)C(C)C 393535668 573559311 /nfs/dbraw/zinc/55/93/11/573559311.db2.gz CMWOAIZRTJQWOD-SSDOTTSWSA-N 0 0 199.275 1.283 10 30 ADEERN Nc1n[nH]cc1C(=O)C1=CCCCC1 236332986 573559350 /nfs/dbraw/zinc/55/93/50/573559350.db2.gz QVKRURSFCREZNV-UHFFFAOYSA-N 0 0 191.234 1.675 10 30 ADEERN CCC/C(C)=C/[C@H](O)[C@@H](O)CCC#N 308619853 573559376 /nfs/dbraw/zinc/55/93/76/573559376.db2.gz DJZYEXPWFAVRJF-WRSFFWLLSA-N 0 0 197.278 1.758 10 30 ADEERN C[C@@H]1C[C@@H](CC=O)CCO1 107396804 573559379 /nfs/dbraw/zinc/55/93/79/573559379.db2.gz HLIDVHKTGBCMJK-SFYZADRCSA-N 0 0 142.198 1.391 10 30 ADEERN C[C@H](C=O)C1CCOCC1 107396815 573559388 /nfs/dbraw/zinc/55/93/88/573559388.db2.gz PVDKDQFFDBUGDG-SSDOTTSWSA-N 0 0 142.198 1.248 10 30 ADEERN N#C[C@@H]1CC[C@@H]2CCOC[C@H]2C1 259509616 573561062 /nfs/dbraw/zinc/56/10/62/573561062.db2.gz BVIKKHORZPWBMH-OPRDCNLKSA-N 0 0 165.236 1.963 10 30 ADEERN Cc1nc(C(=NN)NC(C)C)cs1 83576173 573561086 /nfs/dbraw/zinc/56/10/86/573561086.db2.gz BKUSIKIEYIFJGH-UHFFFAOYSA-N 0 0 198.295 1.070 10 30 ADEERN C[C@H](C#N)N1CCCCC[C@@H]1CO 124634374 573560970 /nfs/dbraw/zinc/56/09/70/573560970.db2.gz LOWDCTFQDIDMFO-NXEZZACHSA-N 0 0 182.267 1.135 10 30 ADEERN C[C@H]1C[C@H](CO)[C@@H](C=O)C[C@H]1C 238440239 573560992 /nfs/dbraw/zinc/56/09/92/573560992.db2.gz IRZSFLDECOKRKY-UTINFBMNSA-N 0 0 170.252 1.476 10 30 ADEERN CO[C@H](C=O)Cc1ccccc1O 257830303 573561090 /nfs/dbraw/zinc/56/10/90/573561090.db2.gz JFULJOXMHCLXEL-VIFPVBQESA-N 0 0 180.203 1.149 10 30 ADEERN COc1ccc(C)cc1NCC=O 258781639 573561394 /nfs/dbraw/zinc/56/13/94/573561394.db2.gz ZRMHXCJTXANONB-UHFFFAOYSA-N 0 0 179.219 1.614 10 30 ADEERN COc1ccc(F)cc1N(C)CC#N 258774745 573561406 /nfs/dbraw/zinc/56/14/06/573561406.db2.gz KWIQUNNBFCOVHV-UHFFFAOYSA-N 0 0 194.209 1.794 10 30 ADEERN CC(C)/C=N/Oc1ncc(F)c(N)n1 145143885 573561602 /nfs/dbraw/zinc/56/16/02/573561602.db2.gz XCRLCVCTRZMUMC-KGVSQERTSA-N 0 0 198.201 1.219 10 30 ADEERN SCC1(c2ccccn2)COC1 258776595 573561523 /nfs/dbraw/zinc/56/15/23/573561523.db2.gz LNOHDAUKSQJUFC-UHFFFAOYSA-N 0 0 181.260 1.279 10 30 ADEERN N#C[C@@H]1CC[C@@H]2CCOC[C@@H]2C1 259509614 573561566 /nfs/dbraw/zinc/56/15/66/573561566.db2.gz BVIKKHORZPWBMH-BBBLOLIVSA-N 0 0 165.236 1.963 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)[C@@H]1CCCCO1 308622494 573562130 /nfs/dbraw/zinc/56/21/30/573562130.db2.gz UQPPFMTYENIVSV-AXFHLTTASA-N 0 0 196.294 1.836 10 30 ADEERN C[C@@H](C#Cc1ccccc1)C=O 238439882 573561882 /nfs/dbraw/zinc/56/18/82/573561882.db2.gz DMIJCTBZSROWGT-JTQLQIEISA-N 0 0 158.200 1.873 10 30 ADEERN N#CC1([C@H](N)c2cccnc2)CC1 259509829 573561954 /nfs/dbraw/zinc/56/19/54/573561954.db2.gz RMXOAKLGAKUEAO-SECBINFHSA-N 0 0 173.219 1.385 10 30 ADEERN CCCC1CCN(C(=O)CC#N)CC1 50906283 573562026 /nfs/dbraw/zinc/56/20/26/573562026.db2.gz HBXWKLDJDRZPTD-UHFFFAOYSA-N 0 0 194.278 1.939 10 30 ADEERN N#C[C@@H]1CC[C@H]2CCOC[C@H]2C1 259509615 573562054 /nfs/dbraw/zinc/56/20/54/573562054.db2.gz BVIKKHORZPWBMH-KXUCPTDWSA-N 0 0 165.236 1.963 10 30 ADEERN CC(C)(C)OC(=O)NOCCC=O 257830729 573562083 /nfs/dbraw/zinc/56/20/83/573562083.db2.gz JEFLXYOQRDZDES-UHFFFAOYSA-N 0 0 189.211 1.032 10 30 ADEERN C[C@]1([C@@H]2CCCO2)OC[C@@H](CC#N)O1 258774518 573562106 /nfs/dbraw/zinc/56/21/06/573562106.db2.gz PVLGWVNQYJVOEJ-UTLUCORTSA-N 0 0 197.234 1.211 10 30 ADEERN C=CCN[C@@H](C#N)c1csc(C)n1 126477247 573563451 /nfs/dbraw/zinc/56/34/51/573563451.db2.gz KWXUAXJAAINEDY-QMMMGPOBSA-N 0 0 193.275 1.792 10 30 ADEERN N#C[C@@H]1CC[C@H]2CCOC[C@@H]2C1 259509617 573562170 /nfs/dbraw/zinc/56/21/70/573562170.db2.gz BVIKKHORZPWBMH-UTLUCORTSA-N 0 0 165.236 1.963 10 30 ADEERN CN(CCC1CCC1)C(=O)C#N 258776035 573562176 /nfs/dbraw/zinc/56/21/76/573562176.db2.gz XUAOFGPIMNWMHT-UHFFFAOYSA-N 0 0 166.224 1.159 10 30 ADEERN CSc1ncnc(C)c1C#N 259509574 573562191 /nfs/dbraw/zinc/56/21/91/573562191.db2.gz BTXUVVPQQHOUBA-UHFFFAOYSA-N 0 0 165.221 1.379 10 30 ADEERN C#CCCOc1ncnc(Cl)c1N 236334059 573562209 /nfs/dbraw/zinc/56/22/09/573562209.db2.gz MSUNAZIGTWWBOK-UHFFFAOYSA-N 0 0 197.625 1.114 10 30 ADEERN CC(C)(CO)C(=NO)c1ccccc1 308622861 573562371 /nfs/dbraw/zinc/56/23/71/573562371.db2.gz HKDGAPGSBJSBPA-UHFFFAOYSA-N 0 0 193.246 1.883 10 30 ADEERN C[C@]1([C@H]2CCCO2)OC[C@@H](CC#N)O1 258774511 573562408 /nfs/dbraw/zinc/56/24/08/573562408.db2.gz PVLGWVNQYJVOEJ-BBBLOLIVSA-N 0 0 197.234 1.211 10 30 ADEERN C[C@@H]1C[C@@H](CCC=O)CCO1 107399453 573562507 /nfs/dbraw/zinc/56/25/07/573562507.db2.gz VDWLYLVKYBHBKQ-BDAKNGLRSA-N 0 0 156.225 1.781 10 30 ADEERN CC(=O)OC(C)(C)[C@H](C)C=O 238440173 573562598 /nfs/dbraw/zinc/56/25/98/573562598.db2.gz SRAJSAGBNSSNKQ-ZCFIWIBFSA-N 0 0 158.197 1.163 10 30 ADEERN N#Cc1cc(F)cc(N2CCCN2)c1 306656278 573562599 /nfs/dbraw/zinc/56/25/99/573562599.db2.gz LLKORLVSIDDGCT-UHFFFAOYSA-N 0 0 191.209 1.412 10 30 ADEERN CCc1ccc(/C=N/N)s1 145143905 573562661 /nfs/dbraw/zinc/56/26/61/573562661.db2.gz TUUDASKLCUBISY-WEVVVXLNSA-N 0 0 154.238 1.603 10 30 ADEERN Cc1nnc(N(C)[C@H](C)CC#N)s1 83583589 573562725 /nfs/dbraw/zinc/56/27/25/573562725.db2.gz MSVSHGJUUQTGOY-ZCFIWIBFSA-N 0 0 196.279 1.585 10 30 ADEERN CCO/C(=N/C(C)(C)C)[C@H](C)O 238271012 573562727 /nfs/dbraw/zinc/56/27/27/573562727.db2.gz MTOYEXJPOJOIOG-IVJKGPJYSA-N 0 0 173.256 1.601 10 30 ADEERN Cc1nnc(N(C)[C@@H](C)CC#N)s1 83583587 573562759 /nfs/dbraw/zinc/56/27/59/573562759.db2.gz MSVSHGJUUQTGOY-LURJTMIESA-N 0 0 196.279 1.585 10 30 ADEERN C=C(C)COc1ncc(F)c(N)n1 145126653 573563032 /nfs/dbraw/zinc/56/30/32/573563032.db2.gz YWFCXFUDBDKZKK-UHFFFAOYSA-N 0 0 183.186 1.153 10 30 ADEERN C[C@H]1C[C@H](CCC=O)CCO1 107399451 573563041 /nfs/dbraw/zinc/56/30/41/573563041.db2.gz VDWLYLVKYBHBKQ-DTWKUNHWSA-N 0 0 156.225 1.781 10 30 ADEERN CC(C)[C@H](C)Oc1ncncc1C#N 306656938 573563049 /nfs/dbraw/zinc/56/30/49/573563049.db2.gz MCVQWVQSAKLNPC-QMMMGPOBSA-N 0 0 191.234 1.772 10 30 ADEERN C[C@@H](C#N)N(C)CCc1ccc[nH]1 258777353 573563097 /nfs/dbraw/zinc/56/30/97/573563097.db2.gz LCVHJGVFVQUZGO-VIFPVBQESA-N 0 0 177.251 1.401 10 30 ADEERN C=CCCNc1ccc(N)c(C#N)n1 236350594 573563111 /nfs/dbraw/zinc/56/31/11/573563111.db2.gz WIAOGSDKXUQMDX-UHFFFAOYSA-N 0 0 188.234 1.523 10 30 ADEERN C[C@H]1C[C@]1(C#N)c1ccn(C)c1 259512704 573563143 /nfs/dbraw/zinc/56/31/43/573563143.db2.gz CFJAMZJREUGBKH-WCBMZHEXSA-N 0 0 160.220 1.826 10 30 ADEERN C[C@@H]1C[C@H](CCC=O)CCO1 107399449 573563154 /nfs/dbraw/zinc/56/31/54/573563154.db2.gz VDWLYLVKYBHBKQ-RKDXNWHRSA-N 0 0 156.225 1.781 10 30 ADEERN C#CCC(=O)Nc1cc(N)ccc1F 236349898 573563516 /nfs/dbraw/zinc/56/35/16/573563516.db2.gz LIMUGYAYZFMFAB-UHFFFAOYSA-N 0 0 192.193 1.370 10 30 ADEERN N#Cc1cccc(NCS)c1 258781691 573563185 /nfs/dbraw/zinc/56/31/85/573563185.db2.gz ZTABSOZIYBGVIG-UHFFFAOYSA-N 0 0 164.233 1.857 10 30 ADEERN Cc1nc(N)c(C#N)c2c1CSC2 82389509 573563195 /nfs/dbraw/zinc/56/31/95/573563195.db2.gz FTBCOCLTVFODTG-UHFFFAOYSA-N 0 0 191.259 1.591 10 30 ADEERN COc1c(F)cc(CC#N)c(C)c1O 258061983 573563254 /nfs/dbraw/zinc/56/32/54/573563254.db2.gz LPVNZUIPODYHLH-UHFFFAOYSA-N 0 0 195.193 1.914 10 30 ADEERN N#CCOC(=O)/C=C/c1nccs1 393535753 573563291 /nfs/dbraw/zinc/56/32/91/573563291.db2.gz CWYIDORHGAGTFA-OWOJBTEDSA-N 0 0 194.215 1.223 10 30 ADEERN N#C[C@@H]1Cc2c(ccc(N)c2F)O1 259512404 573563277 /nfs/dbraw/zinc/56/32/77/573563277.db2.gz WHGFDEVMNKZCRL-YFKPBYRVSA-N 0 0 178.166 1.235 10 30 ADEERN Cc1c(C#N)c(-c2ccncc2)nn1C 259512477 573563328 /nfs/dbraw/zinc/56/33/28/573563328.db2.gz AABMQIQWCLLTMH-UHFFFAOYSA-N 0 0 198.229 1.662 10 30 ADEERN Cc1nsnc1CCC#N 259614217 573563340 /nfs/dbraw/zinc/56/33/40/573563340.db2.gz FGWCMLWBYAOTDQ-UHFFFAOYSA-N 0 0 153.210 1.303 10 30 ADEERN CCCOCCOC(=O)CCS 233229537 573563348 /nfs/dbraw/zinc/56/33/48/573563348.db2.gz OMPDKYAENCZCJU-UHFFFAOYSA-N 0 0 192.280 1.276 10 30 ADEERN C#CCCCOC(=O)C[C@@H](C)OC 393535905 573563360 /nfs/dbraw/zinc/56/33/60/573563360.db2.gz DJBLYSNPHUHZJP-SECBINFHSA-N 0 0 184.235 1.368 10 30 ADEERN C#C[C@](C)(O)c1cccc(O)c1 145136612 573563380 /nfs/dbraw/zinc/56/33/80/573563380.db2.gz WPENWLCVTBOULH-JTQLQIEISA-N 0 0 162.188 1.233 10 30 ADEERN CC(C)C[C@@H]1CC(=O)C=CN1 197056414 573563398 /nfs/dbraw/zinc/56/33/98/573563398.db2.gz LAIILWCZQHFYIL-MRVPVSSYSA-N 0 0 153.225 1.477 10 30 ADEERN O=C[C@@H]1COC(c2ccccc2)=N1 59230603 573563409 /nfs/dbraw/zinc/56/34/09/573563409.db2.gz TYKIROLHVMZXNY-SECBINFHSA-N 0 0 175.187 1.031 10 30 ADEERN C[C@@H]1C[C@@H]([C@@H](C)C=O)CCO1 107399473 573563482 /nfs/dbraw/zinc/56/34/82/573563482.db2.gz USYMOZQVSMDHHU-YIZRAAEISA-N 0 0 156.225 1.637 10 30 ADEERN N#Cc1c(O)c(F)cc2c1OCO2 258062297 573563498 /nfs/dbraw/zinc/56/34/98/573563498.db2.gz SRKGSFHAWSQSGR-UHFFFAOYSA-N 0 0 181.122 1.132 10 30 ADEERN CCc1nc(C#N)c(C2CC2)o1 259614236 573563527 /nfs/dbraw/zinc/56/35/27/573563527.db2.gz FHMMFPSFXNRRQX-UHFFFAOYSA-N 0 0 162.192 1.986 10 30 ADEERN CC1=CN(C)C[C@@H](C)C1=O 211916912 573563544 /nfs/dbraw/zinc/56/35/44/573563544.db2.gz QKSWSBQCFAVKKB-SSDOTTSWSA-N 0 0 139.198 1.041 10 30 ADEERN COC(=O)c1cccc(NCC=O)c1 258781684 573563837 /nfs/dbraw/zinc/56/38/37/573563837.db2.gz ZSOICNLBVCEYOA-UHFFFAOYSA-N 0 0 193.202 1.084 10 30 ADEERN CC[C@H](C#N)N[C@H](C)[C@@H]1CCCCO1 308622498 573563840 /nfs/dbraw/zinc/56/38/40/573563840.db2.gz UQPPFMTYENIVSV-MXWKQRLJSA-N 0 0 196.294 1.836 10 30 ADEERN N[C@@H](C=O)c1ccc(F)cc1F 259511525 573563942 /nfs/dbraw/zinc/56/39/42/573563942.db2.gz VFBJOPCHYKCLJW-QMMMGPOBSA-N 0 0 171.146 1.164 10 30 ADEERN C#C[C@@H](NCC(=O)OCC)C(C)(C)C 308622902 573563977 /nfs/dbraw/zinc/56/39/77/573563977.db2.gz USYNIUZPWZNITN-SECBINFHSA-N 0 0 197.278 1.187 10 30 ADEERN N#CC(CF)CF 78913850 573564035 /nfs/dbraw/zinc/56/40/35/573564035.db2.gz LSTXKJPQVBTYED-UHFFFAOYSA-N 0 0 105.087 1.065 10 30 ADEERN C#CCCC/C=C/[C@H](C)O 238432625 573564078 /nfs/dbraw/zinc/56/40/78/573564078.db2.gz MJIQNADWSKTVGW-FLOXNTQESA-N 0 0 138.210 1.727 10 30 ADEERN C=CCN[C@H](C#N)c1csc(C)n1 126477042 573564099 /nfs/dbraw/zinc/56/40/99/573564099.db2.gz KWXUAXJAAINEDY-MRVPVSSYSA-N 0 0 193.275 1.792 10 30 ADEERN CN(c1ccc(C#N)cc1)[S@](C)=O 306652935 573564117 /nfs/dbraw/zinc/56/41/17/573564117.db2.gz CRBWQOLQCDJCQB-ZDUSSCGKSA-N 0 0 194.259 1.288 10 30 ADEERN C/C=C/[C@@H]1CC(=O)C=CO1 224324213 573564183 /nfs/dbraw/zinc/56/41/83/573564183.db2.gz XQPOOUFJBBDWTH-UFUPEUMYSA-N 0 0 138.166 1.434 10 30 ADEERN C#CCCOc1nc(N)ncc1Cl 236352442 573564187 /nfs/dbraw/zinc/56/41/87/573564187.db2.gz VEVQZGLRQIWOQK-UHFFFAOYSA-N 0 0 197.625 1.114 10 30 ADEERN C#CCC[C@H](O)c1cccc(N)c1 236343358 573564360 /nfs/dbraw/zinc/56/43/60/573564360.db2.gz YYZFTVQLTWFSAD-NSHDSACASA-N 0 0 175.231 1.716 10 30 ADEERN CCc1onc(C#N)c1N(C)C 259512341 573564288 /nfs/dbraw/zinc/56/42/88/573564288.db2.gz WFJCMXKWMYADEA-UHFFFAOYSA-N 0 0 165.196 1.175 10 30 ADEERN Cc1ccc2c(c1)CC[C@]2(O)C=O 257831084 573564350 /nfs/dbraw/zinc/56/43/50/573564350.db2.gz JLNQNBSNBLAXHW-NSHDSACASA-N 0 0 176.215 1.328 10 30 ADEERN C[C@]1([C@@H]2CCCO2)OC[C@H](CC#N)O1 258774515 573564392 /nfs/dbraw/zinc/56/43/92/573564392.db2.gz PVLGWVNQYJVOEJ-GUBZILKMSA-N 0 0 197.234 1.211 10 30 ADEERN N#Cc1ccc(OCC2CC2)nn1 306659897 573564410 /nfs/dbraw/zinc/56/44/10/573564410.db2.gz PPCFKZYXDRJKSL-UHFFFAOYSA-N 0 0 175.191 1.137 10 30 ADEERN Cc1ccn(C)c1C(=O)C#N 259511647 573564502 /nfs/dbraw/zinc/56/45/02/573564502.db2.gz CBPMYAVFVOSYRO-UHFFFAOYSA-N 0 0 148.165 1.040 10 30 ADEERN C#CCCn1cc(Cl)c([N+](=O)[O-])n1 69760063 573564512 /nfs/dbraw/zinc/56/45/12/573564512.db2.gz NFEHLGDSPLLBDK-UHFFFAOYSA-N 0 0 199.597 1.468 10 30 ADEERN C=CC[C@H](O)[C@](C)(CC=C)C(=O)OC 308622789 573564584 /nfs/dbraw/zinc/56/45/84/573564584.db2.gz GXSNUPLRZQUFHZ-ONGXEEELSA-N 0 0 198.262 1.679 10 30 ADEERN CC1=COC(C)(C)[C@@H](C)C1=O 238432809 573564643 /nfs/dbraw/zinc/56/46/43/573564643.db2.gz PCJDZNFOFODCHA-ZETCQYMHSA-N 0 0 154.209 1.904 10 30 ADEERN CC(C)=C1O[C@@H](C)CC1=O 145240691 573564713 /nfs/dbraw/zinc/56/47/13/573564713.db2.gz PMRZLQPMCBEAGA-LURJTMIESA-N 0 0 140.182 1.658 10 30 ADEERN C[C@H](C#N)CN1CCC(F)(F)CC1 260343129 573564719 /nfs/dbraw/zinc/56/47/19/573564719.db2.gz VVISSRRQQINYIW-MRVPVSSYSA-N 0 0 188.221 1.877 10 30 ADEERN N#CCc1nncn1-c1cccs1 259512478 573564740 /nfs/dbraw/zinc/56/47/40/573564740.db2.gz AACMXHGVJJDDKF-UHFFFAOYSA-N 0 0 190.231 1.395 10 30 ADEERN N#CC[C@H]1CCSCC[C@H]1O 257831464 573564797 /nfs/dbraw/zinc/56/47/97/573564797.db2.gz JRBLSHMWBXTDBN-JGVFFNPUSA-N 0 0 171.265 1.404 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)[C@H]1CCCCO1 308622497 573564834 /nfs/dbraw/zinc/56/48/34/573564834.db2.gz UQPPFMTYENIVSV-HBNTYKKESA-N 0 0 196.294 1.836 10 30 ADEERN C[C@H]1C(=O)C=C2CCCC(=O)[C@]21C 238432936 573564838 /nfs/dbraw/zinc/56/48/38/573564838.db2.gz FYZXWAOMSBVSLU-CPCISQLKSA-N 0 0 178.231 1.891 10 30 ADEERN CC(C)C[C@H]1CC(=O)C=CN1 197056428 573564875 /nfs/dbraw/zinc/56/48/75/573564875.db2.gz LAIILWCZQHFYIL-QMMMGPOBSA-N 0 0 153.225 1.477 10 30 ADEERN CC#C/C=C\[C@H](C)C(C=O)C(=O)OC 308622224 573564878 /nfs/dbraw/zinc/56/48/78/573564878.db2.gz GUTGKTJTFCFONT-FSZBAGIUSA-N 0 0 194.230 1.817 10 30 ADEERN N#CC#Cc1cccc([N+](=O)[O-])c1 145218629 573564883 /nfs/dbraw/zinc/56/48/83/573564883.db2.gz URKHQPMUMWDWKB-UHFFFAOYSA-N 0 0 172.143 1.470 10 30 ADEERN COc1n[nH]c(C)c1CCC#N 259512213 573564884 /nfs/dbraw/zinc/56/48/84/573564884.db2.gz ABHFFTWTQXFNFU-UHFFFAOYSA-N 0 0 165.196 1.183 10 30 ADEERN C[C@@H]1C[C@H]([C@@H](C)C=O)CCO1 107399470 573565004 /nfs/dbraw/zinc/56/50/04/573565004.db2.gz USYMOZQVSMDHHU-DJLDLDEBSA-N 0 0 156.225 1.637 10 30 ADEERN CC[C@@H](CC#N)[N@@H+]1CC[C@@H]1C 86681460 573564977 /nfs/dbraw/zinc/56/49/77/573564977.db2.gz YTEJKASQUTZJKJ-IUCAKERBSA-N 0 0 152.241 1.773 10 30 ADEERN C[C@@H]1CC[N@@H+]1[C@@H]1CCC[C@@H]1C#N 86681536 573564999 /nfs/dbraw/zinc/56/49/99/573564999.db2.gz PPSBLHSVNAHTOT-OPRDCNLKSA-N 0 0 164.252 1.773 10 30 ADEERN C#C[C@H](NCC(=O)OCC)C(C)(C)C 308622903 573565016 /nfs/dbraw/zinc/56/50/16/573565016.db2.gz USYNIUZPWZNITN-VIFPVBQESA-N 0 0 197.278 1.187 10 30 ADEERN CC(C)C1CN(C[C@@H](C)C#N)C1 86681422 573565030 /nfs/dbraw/zinc/56/50/30/573565030.db2.gz NQQNSZQLMOSNBW-VIFPVBQESA-N 0 0 166.268 1.734 10 30 ADEERN COc1ccccc1[C@H](O)C(C)=NO 308623317 573565051 /nfs/dbraw/zinc/56/50/51/573565051.db2.gz HSIQQATZPIWAHH-SNVBAGLBSA-N 0 0 195.218 1.579 10 30 ADEERN C[C@@H](CC#N)N1CC2(CCOCC2)C1 86681204 573565103 /nfs/dbraw/zinc/56/51/03/573565103.db2.gz CRYPUOOOGGHGSZ-JTQLQIEISA-N 0 0 194.278 1.401 10 30 ADEERN C=C(C)C/C=C/[C@H](C)O 238432500 573565111 /nfs/dbraw/zinc/56/51/11/573565111.db2.gz CNBGJTDNOKWMBQ-JQTRYQTASA-N 0 0 126.199 1.890 10 30 ADEERN C[C@H](C(N)=O)[C@H](C#N)c1ccccc1 238432345 573565130 /nfs/dbraw/zinc/56/51/30/573565130.db2.gz CQELRTJKPFBICR-WPRPVWTQSA-N 0 0 188.230 1.415 10 30 ADEERN Cc1cc2[nH]c(C#N)c(N)c2s1 259512142 573565131 /nfs/dbraw/zinc/56/51/31/573565131.db2.gz RJZGOBGYOKOBMR-UHFFFAOYSA-N 0 0 177.232 1.992 10 30 ADEERN C[C@@H](CC#N)N1CC(C)(C)C1 86681239 573565132 /nfs/dbraw/zinc/56/51/32/573565132.db2.gz VEYGHMHOTHAZCS-QMMMGPOBSA-N 0 0 152.241 1.630 10 30 ADEERN O=C(C#CCO)/C=C\c1ccccc1 308622148 573565146 /nfs/dbraw/zinc/56/51/46/573565146.db2.gz GTCMZACEHIETDM-HJWRWDBZSA-N 0 0 186.210 1.265 10 30 ADEERN C[C@H](C#N)CN1CC2(CCC2)C1 86681390 573565155 /nfs/dbraw/zinc/56/51/55/573565155.db2.gz FAZMDSPHBJDJBI-SECBINFHSA-N 0 0 164.252 1.632 10 30 ADEERN C=C1[C@@H]([C@@H](C)O)C1(C)C 238432538 573565174 /nfs/dbraw/zinc/56/51/74/573565174.db2.gz CXPAQHDYXWEZRY-RQJHMYQMSA-N 0 0 126.199 1.579 10 30 ADEERN C[C@@H](C#C[Si](C)(C)C)CCO 238433030 573565195 /nfs/dbraw/zinc/56/51/95/573565195.db2.gz QOJMWRLIMMZAPG-SECBINFHSA-N 0 0 170.328 1.886 10 30 ADEERN O[C@@H](CS)c1ccc(F)c(F)c1 259112877 573566505 /nfs/dbraw/zinc/56/65/05/573566505.db2.gz IBSUDGNCOQIJNW-QMMMGPOBSA-N 0 0 190.214 1.928 10 30 ADEERN CN1C(=O)C[C@@H](C#N)[C@H]1CC(C)(C)C 259512566 573566519 /nfs/dbraw/zinc/56/65/19/573566519.db2.gz AEKRGNFOJZOYST-DTWKUNHWSA-N 0 0 194.278 1.793 10 30 ADEERN N#C[C@H]1CCC[C@@H]1N1CCCNC1=O 86681604 573566774 /nfs/dbraw/zinc/56/67/74/573566774.db2.gz JBNNECQTUCWLEV-BDAKNGLRSA-N 0 0 193.250 1.094 10 30 ADEERN Cc1cccc(CNC(=O)C#N)c1 258780833 573566083 /nfs/dbraw/zinc/56/60/83/573566083.db2.gz YMRNBALMPSQFFH-UHFFFAOYSA-N 0 0 174.203 1.135 10 30 ADEERN C=CCCC[C@H](C)N[C@@H](C)C(=O)OC 308624080 573566097 /nfs/dbraw/zinc/56/60/97/573566097.db2.gz VGGISTRLJQPDPY-UWVGGRQHSA-N 0 0 199.294 1.882 10 30 ADEERN C=CCOc1cc([O-])c(C#N)c(F)c1 145241603 573566106 /nfs/dbraw/zinc/56/61/06/573566106.db2.gz ZXDGPKAZECZIQG-UHFFFAOYSA-N 0 0 193.177 1.968 10 30 ADEERN C=CCO[C@@H]1C[C@@H](C)CC1=O 238432944 573566187 /nfs/dbraw/zinc/56/61/87/573566187.db2.gz VOSJPCRNOYUJRO-IONNQARKSA-N 0 0 154.209 1.557 10 30 ADEERN CC[C@@H]1CC(=O)OC[C@@]1(C)C=O 145244378 573566203 /nfs/dbraw/zinc/56/62/03/573566203.db2.gz HWTOHMNWORBZNP-VXNVDRBHSA-N 0 0 170.208 1.165 10 30 ADEERN CC1CN([C@H](C)CC#N)C1 86681191 573566219 /nfs/dbraw/zinc/56/62/19/573566219.db2.gz 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238681744 573567855 /nfs/dbraw/zinc/56/78/55/573567855.db2.gz YLNASDIXNDEQCD-UHFFFAOYSA-N 0 0 180.203 1.320 10 30 ADEERN CN(C)c1ccccc1OCC#N 86681118 573567901 /nfs/dbraw/zinc/56/79/01/573567901.db2.gz ULDCLTRPBVVKFT-UHFFFAOYSA-N 0 0 176.219 1.655 10 30 ADEERN O=C[C@@H]1C[C@@H]1c1ccc(O)cc1 75422213 573567926 /nfs/dbraw/zinc/56/79/26/573567926.db2.gz KRZQIQAVSZTFHS-WCBMZHEXSA-N 0 0 162.188 1.695 10 30 ADEERN C[C@@H](CC#N)N1CC2(CC2)C1 86681181 573567930 /nfs/dbraw/zinc/56/79/30/573567930.db2.gz OLIKCKPHCOKOIF-QMMMGPOBSA-N 0 0 150.225 1.384 10 30 ADEERN O=CC[C@@H](F)c1ccccc1O 258501229 573567965 /nfs/dbraw/zinc/56/79/65/573567965.db2.gz KXTPAYYFEHKGOU-MRVPVSSYSA-N 0 0 168.167 1.992 10 30 ADEERN CC[C@@H](CC#N)N1CCCNC1=O 86681506 573568060 /nfs/dbraw/zinc/56/80/60/573568060.db2.gz ITLDAEDEEXBTGI-QMMMGPOBSA-N 0 0 181.239 1.094 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1N1CCCOC1=O 86681570 573569504 /nfs/dbraw/zinc/56/95/04/573569504.db2.gz ANOQFYNZRWKUBX-IUCAKERBSA-N 0 0 194.234 1.521 10 30 ADEERN 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ZAVBNNGGIJSXOI-RQJHMYQMSA-N 0 0 140.182 1.191 10 30 ADEERN N#C[C@H](N)c1ccc2c(c1)SCC2 259512481 573569166 /nfs/dbraw/zinc/56/91/66/573569166.db2.gz AAFJELUUOBAVBT-VIFPVBQESA-N 0 0 190.271 1.858 10 30 ADEERN C[C@@H](C=O)C1CCSCC1 107400168 573569221 /nfs/dbraw/zinc/56/92/21/573569221.db2.gz JXMQILVDLKWWOC-ZETCQYMHSA-N 0 0 158.266 1.965 10 30 ADEERN O=C[C@@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1 75422331 573569460 /nfs/dbraw/zinc/56/94/60/573569460.db2.gz LKYNHTOLLFPWJZ-WCBMZHEXSA-N 0 0 191.186 1.897 10 30 ADEERN CN(C)c1cc(CCC#N)ccn1 259512172 573569274 /nfs/dbraw/zinc/56/92/74/573569274.db2.gz AAJAPUSMMWBXJY-UHFFFAOYSA-N 0 0 175.235 1.604 10 30 ADEERN C=CCC(=O)NCC(C)(C)C(C)(C)O 393537077 573569281 /nfs/dbraw/zinc/56/92/81/573569281.db2.gz IKYNHFDVIRYEQA-UHFFFAOYSA-N 0 0 199.294 1.476 10 30 ADEERN C[C@@H](C#N)CN1CC2(CC2)C1 86681389 573569284 /nfs/dbraw/zinc/56/92/84/573569284.db2.gz NPNMZSFXHVBFBK-QMMMGPOBSA-N 0 0 150.225 1.242 10 30 ADEERN C=CCO[C@@H]1C(=O)CCC[C@H]1C 238444454 573569332 /nfs/dbraw/zinc/56/93/32/573569332.db2.gz VPIYBBCRBWGRJB-SCZZXKLOSA-N 0 0 168.236 1.947 10 30 ADEERN COC[C@H](C)[C@@H]1CC[C@](C)(C=O)O1 393536851 573569376 /nfs/dbraw/zinc/56/93/76/573569376.db2.gz HBLWQRDHVJTCCN-LPEHRKFASA-N 0 0 186.251 1.406 10 30 ADEERN C=C[C@]1(O)C(=O)CCC[C@H]1C 238444099 573569383 /nfs/dbraw/zinc/56/93/83/573569383.db2.gz QYDSAYPZMZQZPE-VXNVDRBHSA-N 0 0 154.209 1.293 10 30 ADEERN CC[C@@H](CC#N)N1CC(C)C1 86681473 573569410 /nfs/dbraw/zinc/56/94/10/573569410.db2.gz JBKUIUZRHQRIAK-VIFPVBQESA-N 0 0 152.241 1.630 10 30 ADEERN CC(C)(C)n1nc(C#N)c2c1CNC2 257831863 573569416 /nfs/dbraw/zinc/56/94/16/573569416.db2.gz JOHHMQXQCSINPI-UHFFFAOYSA-N 0 0 190.250 1.113 10 30 ADEERN CCC1CN(CCC#N)C1 86681371 573569437 /nfs/dbraw/zinc/56/94/37/573569437.db2.gz CBROWSSWBVGLAO-UHFFFAOYSA-N 0 0 138.214 1.242 10 30 ADEERN C[C@@H]1CCCC(=O)[C@H]1CCC=O 238444388 573572319 /nfs/dbraw/zinc/57/23/19/573572319.db2.gz KBEKKVCZFMAZHW-BDAKNGLRSA-N 0 0 168.236 1.971 10 30 ADEERN CC[C@@H](CO)/N=C/c1ccncc1 238271732 573572663 /nfs/dbraw/zinc/57/26/63/573572663.db2.gz FDXGPXIPHZGYFM-QVIVLVACSA-N 0 0 178.235 1.271 10 30 ADEERN C=C1C=CC[C@@H]([C@@H](C)O)C1 238433177 573572666 /nfs/dbraw/zinc/57/26/66/573572666.db2.gz YGWBEARBEORGOX-RKDXNWHRSA-N 0 0 138.210 1.890 10 30 ADEERN C=CC[N@H+](CC(=O)[O-])[C@@H]1C[C@@H](C)[C@H]1C 308623682 573570479 /nfs/dbraw/zinc/57/04/79/573570479.db2.gz YJGQSNQYMNPBJC-OPRDCNLKSA-N 0 0 197.278 1.604 10 30 ADEERN C[C@H]1C(=O)CCC[C@]1(C)CC=O 238433464 573570491 /nfs/dbraw/zinc/57/04/91/573570491.db2.gz MSOZCEBPEQHHQM-WCBMZHEXSA-N 0 0 168.236 1.971 10 30 ADEERN C[C@@H]1CCC(=O)C[C@@H]1CCC=O 238433303 573570541 /nfs/dbraw/zinc/57/05/41/573570541.db2.gz WTYAKUVUYGVTGW-BDAKNGLRSA-N 0 0 168.236 1.971 10 30 ADEERN Cc1nc(C#N)[nH]c1CC(C)C 258780047 573570593 /nfs/dbraw/zinc/57/05/93/573570593.db2.gz UTMJQIDNPXSGDX-UHFFFAOYSA-N 0 0 163.224 1.788 10 30 ADEERN C=C[C@H](O)C(=NOC)c1ccccc1 308624237 573570615 /nfs/dbraw/zinc/57/06/15/573570615.db2.gz IWGJFRHFMPKSBR-JTQLQIEISA-N 0 0 191.230 1.584 10 30 ADEERN CC(C)Nc1cc(NCC#N)ncn1 258781869 573570617 /nfs/dbraw/zinc/57/06/17/573570617.db2.gz ZXHOSOVMBMOZSB-UHFFFAOYSA-N 0 0 191.238 1.232 10 30 ADEERN C#CC/C=C\CC#CC[C@@H](O)CC#C 308624758 573570651 /nfs/dbraw/zinc/57/06/51/573570651.db2.gz JOKVQOREOKONNL-FWWRYZNZSA-N 0 0 186.254 1.734 10 30 ADEERN CC[C@@H]1[C@@H](CC#N)CC(=O)N1C1CC1 259516003 573570678 /nfs/dbraw/zinc/57/06/78/573570678.db2.gz AKWOLVFSIZFCDQ-WCBMZHEXSA-N 0 0 192.262 1.690 10 30 ADEERN C[C@@H]1CCCC(=O)[C@@H]1CCC=O 238443863 573570699 /nfs/dbraw/zinc/57/06/99/573570699.db2.gz KBEKKVCZFMAZHW-RKDXNWHRSA-N 0 0 168.236 1.971 10 30 ADEERN C[C@@H]1CCN2C(=O)CCC[C@@H]2[C@@H]1C=O 238433278 573570745 /nfs/dbraw/zinc/57/07/45/573570745.db2.gz KKZBUZNYRUXJBK-OPRDCNLKSA-N 0 0 195.262 1.222 10 30 ADEERN C=CCCC[C@@H](C)N[C@@H](C)C(=O)OC 308624082 573570746 /nfs/dbraw/zinc/57/07/46/573570746.db2.gz VGGISTRLJQPDPY-ZJUUUORDSA-N 0 0 199.294 1.882 10 30 ADEERN COC(=O)c1ccc(NCC=O)cc1 258778908 573570778 /nfs/dbraw/zinc/57/07/78/573570778.db2.gz ZLXWLSNQNHCAGC-UHFFFAOYSA-N 0 0 193.202 1.084 10 30 ADEERN CCN(OC)c1ccc(C#N)cc1N 306293173 573572712 /nfs/dbraw/zinc/57/27/12/573572712.db2.gz UFPSVZTXFPQVNO-UHFFFAOYSA-N 0 0 191.234 1.528 10 30 ADEERN Cc1c[nH]cc1[C@@H](N)CC#N 238444421 573570874 /nfs/dbraw/zinc/57/08/74/573570874.db2.gz GCMMTJWSGWRUHL-QMMMGPOBSA-N 0 0 149.197 1.237 10 30 ADEERN N#CCCn1cc(C2CC2)[nH]c1=S 259514393 573570949 /nfs/dbraw/zinc/57/09/49/573570949.db2.gz AISVKYVDDYAHRW-UHFFFAOYSA-N 0 0 193.275 1.963 10 30 ADEERN C=C(C)[C@@H]1O[C@@H](O)C[C@@H]1C 238444325 573571061 /nfs/dbraw/zinc/57/10/61/573571061.db2.gz DCAWVVJXCNVCJM-RNJXMRFFSA-N 0 0 142.198 1.306 10 30 ADEERN C[C@H]1C(=O)CCC12C=CC(=O)C=C2 238433249 573571129 /nfs/dbraw/zinc/57/11/29/573571129.db2.gz MSEYNCALYFQNMU-QMMMGPOBSA-N 0 0 176.215 1.667 10 30 ADEERN CC1=CCN(C[C@H](C)C#N)CC1 75423252 573571256 /nfs/dbraw/zinc/57/12/56/573571256.db2.gz GDGVNWLRJWEBSL-SNVBAGLBSA-N 0 0 164.252 1.798 10 30 ADEERN C[C@H](CS)[C@H]1OCCS1 238444320 573571262 /nfs/dbraw/zinc/57/12/62/573571262.db2.gz FUKQLKDKUJZJTP-RITPCOANSA-N 0 0 164.295 1.642 10 30 ADEERN Cc1cc(-c2cccc(C#N)n2)n(C)n1 259516000 573571284 /nfs/dbraw/zinc/57/12/84/573571284.db2.gz AKUIPKIKEHUQIP-UHFFFAOYSA-N 0 0 198.229 1.662 10 30 ADEERN Cc1cc2c(o1)CNC[C@H]2C#N 259513922 573571313 /nfs/dbraw/zinc/57/13/13/573571313.db2.gz CHRRSDNLNDXXQC-SSDOTTSWSA-N 0 0 162.192 1.298 10 30 ADEERN C=C1CCC[C@H]1[C@@H](C)O 238433543 573571322 /nfs/dbraw/zinc/57/13/22/573571322.db2.gz TVEKLNBXFNSLSX-HTQZYQBOSA-N 0 0 126.199 1.724 10 30 ADEERN Cc1cc2c(o1)CNC[C@@H]2C#N 259513924 573571348 /nfs/dbraw/zinc/57/13/48/573571348.db2.gz CHRRSDNLNDXXQC-ZETCQYMHSA-N 0 0 162.192 1.298 10 30 ADEERN O=C[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1 75422329 573571407 /nfs/dbraw/zinc/57/14/07/573571407.db2.gz LKYNHTOLLFPWJZ-PSASIEDQSA-N 0 0 191.186 1.897 10 30 ADEERN C[C@H](CCO)C1=CC(=O)CCC1 238433314 573571424 /nfs/dbraw/zinc/57/14/24/573571424.db2.gz XKSDARDWQJBGLW-MRVPVSSYSA-N 0 0 168.236 1.684 10 30 ADEERN Cc1ccc(C[C@H](N)C#N)c(C)c1 259113594 573571437 /nfs/dbraw/zinc/57/14/37/573571437.db2.gz RFDYIZHFDOANSC-NSHDSACASA-N 0 0 174.247 1.697 10 30 ADEERN N#Cc1ccnc(NCCC(F)F)n1 306300513 573571440 /nfs/dbraw/zinc/57/14/40/573571440.db2.gz GZOCUFSIJNPMSC-UHFFFAOYSA-N 0 0 198.176 1.415 10 30 ADEERN COc1ccc(C)cc1C[C@@H](N)C#N 259113621 573571519 /nfs/dbraw/zinc/57/15/19/573571519.db2.gz RFMVMOTZZLUCHU-SNVBAGLBSA-N 0 0 190.246 1.397 10 30 ADEERN O=C[C@H]1C[C@H]1c1ccc(O)cc1 75422210 573571534 /nfs/dbraw/zinc/57/15/34/573571534.db2.gz KRZQIQAVSZTFHS-SCZZXKLOSA-N 0 0 162.188 1.695 10 30 ADEERN O=C[C@@H]1C[C@H]1c1ccc(O)cc1 75422212 573571578 /nfs/dbraw/zinc/57/15/78/573571578.db2.gz KRZQIQAVSZTFHS-WPRPVWTQSA-N 0 0 162.188 1.695 10 30 ADEERN C/C(C#C/C(C)=C(/C)CO)=C(\C)CO 308633793 573571619 /nfs/dbraw/zinc/57/16/19/573571619.db2.gz XDZNVTDHKRQGNN-HWAYABPNSA-N 0 0 194.274 1.647 10 30 ADEERN COc1nc(OC)c(C#N)s1 306296243 573571658 /nfs/dbraw/zinc/57/16/58/573571658.db2.gz ANBCJZAYJKDUQI-UHFFFAOYSA-N 0 0 170.193 1.032 10 30 ADEERN C=CC[C@@H]1CCC(=O)[C@H](C)C1=O 238433550 573571674 /nfs/dbraw/zinc/57/16/74/573571674.db2.gz HRIIBBQLLSUWME-JGVFFNPUSA-N 0 0 166.220 1.747 10 30 ADEERN Cc1nc(C#N)c(-c2ncco2)s1 259514355 573571680 /nfs/dbraw/zinc/57/16/80/573571680.db2.gz AHWUKFQDZKXVKE-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN C=C(C)[C@H]1CC[C@H](C)NC(=O)C1 238433291 573571711 /nfs/dbraw/zinc/57/17/11/573571711.db2.gz IORAKUCTZNDWRF-IUCAKERBSA-N 0 0 167.252 1.867 10 30 ADEERN CC(=O)[C@](C)(C#N)CCCCCO 388695190 573571722 /nfs/dbraw/zinc/57/17/22/573571722.db2.gz LXPVBBWMTCDJQG-JTQLQIEISA-N 0 0 183.251 1.658 10 30 ADEERN C[C@H](CS)[C@@H]1OCCS1 238444277 573571739 /nfs/dbraw/zinc/57/17/39/573571739.db2.gz FUKQLKDKUJZJTP-PHDIDXHHSA-N 0 0 164.295 1.642 10 30 ADEERN C#C[C@H](O)[C@@H]1CCC=C[C@@H]1C 238444070 573571856 /nfs/dbraw/zinc/57/18/56/573571856.db2.gz XOXAEVHSOSCSLW-AEJSXWLSSA-N 0 0 150.221 1.583 10 30 ADEERN Cc1cnc(-c2sncc2C#N)o1 259514335 573571968 /nfs/dbraw/zinc/57/19/68/573571968.db2.gz AHNSQBJRHIHROT-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN CC[C@H](C#N)[C@@H](NC)c1ccc[nH]1 259113271 573572005 /nfs/dbraw/zinc/57/20/05/573572005.db2.gz FXMYMLDUOPWUAM-PSASIEDQSA-N 0 0 177.251 1.825 10 30 ADEERN C=CC(=C)C[C@H](O)CC(C)(C)O 78922754 573572778 /nfs/dbraw/zinc/57/27/78/573572778.db2.gz CGYHLYIJXNGAPC-VIFPVBQESA-N 0 0 170.252 1.641 10 30 ADEERN COc1ccc(C)cc1C[C@H](N)C#N 259113618 573572059 /nfs/dbraw/zinc/57/20/59/573572059.db2.gz RFMVMOTZZLUCHU-JTQLQIEISA-N 0 0 190.246 1.397 10 30 ADEERN CC[C@@H](C#N)[C@@H](NC)c1ccc[nH]1 259113274 573572082 /nfs/dbraw/zinc/57/20/82/573572082.db2.gz FXMYMLDUOPWUAM-WCBMZHEXSA-N 0 0 177.251 1.825 10 30 ADEERN N#Cc1c(-c2cscn2)noc1N 259514285 573572083 /nfs/dbraw/zinc/57/20/83/573572083.db2.gz AGKXUKKOYNLNPM-UHFFFAOYSA-N 0 0 192.203 1.252 10 30 ADEERN O=CC[C@@H]1C[C@@]12CCCOC2 211929074 573572105 /nfs/dbraw/zinc/57/21/05/573572105.db2.gz NZCIRQHYPIJERW-RKDXNWHRSA-N 0 0 154.209 1.392 10 30 ADEERN O=CC(F)(F)Cc1ccccc1O 257831981 573572188 /nfs/dbraw/zinc/57/21/88/573572188.db2.gz JXAOJBNJIXCEJW-UHFFFAOYSA-N 0 0 186.157 1.769 10 30 ADEERN C[C@H](C#N)NCCc1ccc[nH]1 258782676 573572189 /nfs/dbraw/zinc/57/21/89/573572189.db2.gz LPRAKDKALGQSLG-MRVPVSSYSA-N 0 0 163.224 1.059 10 30 ADEERN COC[C@H](CC#N)c1nc(C)ns1 259514284 573572222 /nfs/dbraw/zinc/57/22/22/573572222.db2.gz AGKUXLAORWJNQT-ZETCQYMHSA-N 0 0 197.263 1.490 10 30 ADEERN C/C(C#C/C(C)=C(\C)CO)=C(\C)CO 308633792 573572228 /nfs/dbraw/zinc/57/22/28/573572228.db2.gz XDZNVTDHKRQGNN-DSOJMZEYSA-N 0 0 194.274 1.647 10 30 ADEERN CC1C(=O)C(=O)[C@H](CCCO)[C@@H]1C 238444084 573572268 /nfs/dbraw/zinc/57/22/68/573572268.db2.gz VCYUOCBFQKONQI-HTRCEHHLSA-N 0 0 184.235 1.426 10 30 ADEERN N#CC1(c2nc3ccccc3[nH]2)COC1 259513974 573572302 /nfs/dbraw/zinc/57/23/02/573572302.db2.gz RCALNTQTDDTPEA-UHFFFAOYSA-N 0 0 199.213 1.354 10 30 ADEERN N#CCCC(=O)NCC1CCC1 258782508 573572347 /nfs/dbraw/zinc/57/23/47/573572347.db2.gz YPKCSFNRGJGALP-UHFFFAOYSA-N 0 0 166.224 1.206 10 30 ADEERN CN1Cc2cc3cc(C#N)[nH]c3cc2C1 259514293 573572402 /nfs/dbraw/zinc/57/24/02/573572402.db2.gz AGQMLZJOLPXDLB-UHFFFAOYSA-N 0 0 197.241 1.985 10 30 ADEERN C[C@@]([NH3+])(CCO)c1ccccc1C#N 238433653 573572443 /nfs/dbraw/zinc/57/24/43/573572443.db2.gz QWRSFRZBHPIRTA-LLVKDONJSA-N 0 0 190.246 1.115 10 30 ADEERN C=C1CC[C@H]1[C@@H](C)O 238433422 573572452 /nfs/dbraw/zinc/57/24/52/573572452.db2.gz IYMVJDPEZFYAIR-RNFRBKRXSA-N 0 0 112.172 1.333 10 30 ADEERN C[C@H](CCO)C1=CC(=O)CC1 238433300 573572456 /nfs/dbraw/zinc/57/24/56/573572456.db2.gz BTGYMCPPIWLZPT-SSDOTTSWSA-N 0 0 154.209 1.294 10 30 ADEERN C#CC(=O)[C@@H]1CCC=C[C@@H]1C 238443958 573572464 /nfs/dbraw/zinc/57/24/64/573572464.db2.gz MWVSKSZVYMAHIT-DTWKUNHWSA-N 0 0 148.205 1.791 10 30 ADEERN CC(C)C(=O)C1=COCCO1 197411298 573572512 /nfs/dbraw/zinc/57/25/12/573572512.db2.gz SYWNIMCTYCUDJE-UHFFFAOYSA-N 0 0 156.181 1.100 10 30 ADEERN CC(C)(C#N)Oc1ncccc1C#N 259515481 573572580 /nfs/dbraw/zinc/57/25/80/573572580.db2.gz SERDCIUGSBDMJK-UHFFFAOYSA-N 0 0 187.202 1.634 10 30 ADEERN N#C[C@@H]1CCC[C@@H]([N+](=O)[O-])C1 211922944 573572608 /nfs/dbraw/zinc/57/26/08/573572608.db2.gz GEELSROHLDZHBE-RNFRBKRXSA-N 0 0 154.169 1.345 10 30 ADEERN CC[C@@H](C#N)[C@H](NC)c1ccc[nH]1 259113275 573572614 /nfs/dbraw/zinc/57/26/14/573572614.db2.gz FXMYMLDUOPWUAM-WPRPVWTQSA-N 0 0 177.251 1.825 10 30 ADEERN C=CCC[C@@H]1C(=O)N[C@@H]1C 211920331 573572637 /nfs/dbraw/zinc/57/26/37/573572637.db2.gz CLYAZJATDRJODM-RQJHMYQMSA-N 0 0 139.198 1.087 10 30 ADEERN N#C[C@@H]1CCCC[C@H](O)C1 83632178 573572641 /nfs/dbraw/zinc/57/26/41/573572641.db2.gz JBQAWEKJNFDSLB-SFYZADRCSA-N 0 0 139.198 1.451 10 30 ADEERN C[C@@H]1[C@@H](O)C[C@@H](CC=O)C1(C)C 238445222 573574830 /nfs/dbraw/zinc/57/48/30/573574830.db2.gz WNXPUQBFPQJYRM-HLTSFMKQSA-N 0 0 170.252 1.619 10 30 ADEERN C#CCCOc1ncnc(N)c1Cl 236361491 573572850 /nfs/dbraw/zinc/57/28/50/573572850.db2.gz VQBXSKRVJQPPLF-UHFFFAOYSA-N 0 0 197.625 1.114 10 30 ADEERN C=CCN(CC)C(=O)C1CC(=O)C1 393537456 573572871 /nfs/dbraw/zinc/57/28/71/573572871.db2.gz JRJIETNYDSGGHK-UHFFFAOYSA-N 0 0 181.235 1.000 10 30 ADEERN COCOCCC/C=C\CC#CCO 308634662 573572882 /nfs/dbraw/zinc/57/28/82/573572882.db2.gz XUFJTKBPGUBNMP-RQOWECAXSA-N 0 0 198.262 1.329 10 30 ADEERN Cn1ccnc1C[C@@H](CC#N)C1CC1 259515833 573573995 /nfs/dbraw/zinc/57/39/95/573573995.db2.gz AJCHKWJSZFIVRI-SNVBAGLBSA-N 0 0 189.262 1.902 10 30 ADEERN C=CCOc1ncnc(N)c1Cl 236361476 573574199 /nfs/dbraw/zinc/57/41/99/573574199.db2.gz ZUEHOEPTTABREU-UHFFFAOYSA-N 0 0 185.614 1.277 10 30 ADEERN Cc1c(CC#N)cn(C)c1C 259516317 573574132 /nfs/dbraw/zinc/57/41/32/573574132.db2.gz CORHZCYXJJTCGC-UHFFFAOYSA-N 0 0 148.209 1.708 10 30 ADEERN CC1(Nc2ncncc2C#N)CCC1 306300179 573574164 /nfs/dbraw/zinc/57/41/64/573574164.db2.gz LLBMDBIPHHADMV-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN CCNC(=NN)c1cc(C)c(C)s1 83631952 573574248 /nfs/dbraw/zinc/57/42/48/573574248.db2.gz ILLSETNXWVAXAD-UHFFFAOYSA-N 0 0 197.307 1.595 10 30 ADEERN O=CC1(c2ccc(O)cc2)CC(F)C1 257829750 573574272 /nfs/dbraw/zinc/57/42/72/573574272.db2.gz IVLKEQIYMLSIEX-UHFFFAOYSA-N 0 0 194.205 1.961 10 30 ADEERN N#C[C@@H]1CCCC[C@@H](O)C1 83632181 573574306 /nfs/dbraw/zinc/57/43/06/573574306.db2.gz JBQAWEKJNFDSLB-HTQZYQBOSA-N 0 0 139.198 1.451 10 30 ADEERN CN(C)/N=C/[C@@H](O)c1cccs1 145283221 573574385 /nfs/dbraw/zinc/57/43/85/573574385.db2.gz RBBUXAPZJYCNDI-TUOMEMKJSA-N 0 0 184.264 1.329 10 30 ADEERN CC(C)N1CCCN(CCC#N)C1=O 259516017 573574417 /nfs/dbraw/zinc/57/44/17/573574417.db2.gz ALEZDRIGWCLBPF-UHFFFAOYSA-N 0 0 195.266 1.436 10 30 ADEERN C=CCC[C@H]1C(=O)N[C@@H]1C 211920408 573574455 /nfs/dbraw/zinc/57/44/55/573574455.db2.gz CLYAZJATDRJODM-RNFRBKRXSA-N 0 0 139.198 1.087 10 30 ADEERN Cc1cnc(N2CCC[C@H]2CC#N)o1 259615681 573574482 /nfs/dbraw/zinc/57/44/82/573574482.db2.gz HAJZMYAJYSGLHV-VIFPVBQESA-N 0 0 191.234 1.866 10 30 ADEERN O=C1C=C(c2nccs2)CC1 145279423 573574519 /nfs/dbraw/zinc/57/45/19/573574519.db2.gz YTJCDJFFBKZZEE-UHFFFAOYSA-N 0 0 165.217 1.889 10 30 ADEERN Cc1c(CC#N)cc(N)nc1C(F)F 238444915 573574593 /nfs/dbraw/zinc/57/45/93/573574593.db2.gz APCYLHBPTNFRKE-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN N#CCC[C@H](O)C1CC1 83632192 573574600 /nfs/dbraw/zinc/57/46/00/573574600.db2.gz QYJZADKOPCOPOY-ZETCQYMHSA-N 0 0 125.171 1.061 10 30 ADEERN Cc1cc(F)cc([C@@](C)(O)CC=O)c1 86692856 573576086 /nfs/dbraw/zinc/57/60/86/573576086.db2.gz GJUQNKPGJCXOOU-NSHDSACASA-N 0 0 196.221 1.931 10 30 ADEERN Cc1nn(C)cc1[C@H]1CC[C@H](C#N)N1 259615699 573574685 /nfs/dbraw/zinc/57/46/85/573574685.db2.gz HAPQZLVNFJHRMV-PSASIEDQSA-N 0 0 190.250 1.045 10 30 ADEERN CC[C@H](C#N)[C@H](NC)c1ccc[nH]1 259113272 573574687 /nfs/dbraw/zinc/57/46/87/573574687.db2.gz FXMYMLDUOPWUAM-SCZZXKLOSA-N 0 0 177.251 1.825 10 30 ADEERN C#C[C@@](C)(O)Cc1cccc(O)c1 144377875 573576591 /nfs/dbraw/zinc/57/65/91/573576591.db2.gz MQFIAINGTLOPHL-LLVKDONJSA-N 0 0 176.215 1.319 10 30 ADEERN C=C[C@@H]1CC2(CC[C@H]1CO)OCCO2 144373528 573576603 /nfs/dbraw/zinc/57/66/03/573576603.db2.gz PZBJVIBAINFNGA-ZJUUUORDSA-N 0 0 198.262 1.324 10 30 ADEERN COc1nc(C)cc(C#N)c1[N+](=O)[O-] 259615649 573576605 /nfs/dbraw/zinc/57/66/05/573576605.db2.gz GZXTWTKYIQAIKL-UHFFFAOYSA-N 0 0 193.162 1.179 10 30 ADEERN CC(=NOC[C@H](C)O)c1ccccc1 308635984 573575673 /nfs/dbraw/zinc/57/56/73/573575673.db2.gz YUMXQKSLSRJLQN-VIFPVBQESA-N 0 0 193.246 1.808 10 30 ADEERN C=CCOC(=O)CN(CC)C1CC1 308401249 573575685 /nfs/dbraw/zinc/57/56/85/573575685.db2.gz HDZKBDAAOHPVDQ-UHFFFAOYSA-N 0 0 183.251 1.200 10 30 ADEERN CCO[C@@]1(C=O)CCCSCC1 257833000 573575739 /nfs/dbraw/zinc/57/57/39/573575739.db2.gz JWJUEJLYTNSWIS-VIFPVBQESA-N 0 0 188.292 1.878 10 30 ADEERN Cc1nn(C)cc1[C@@H]1CC[C@H](C#N)N1 259615702 573575710 /nfs/dbraw/zinc/57/57/10/573575710.db2.gz HAPQZLVNFJHRMV-SCZZXKLOSA-N 0 0 190.250 1.045 10 30 ADEERN C#CC(=O)c1ccc(F)cn1 86704435 573575755 /nfs/dbraw/zinc/57/57/55/573575755.db2.gz IFRQDCABBDWGLS-UHFFFAOYSA-N 0 0 149.124 1.037 10 30 ADEERN C=C[C@]1(CO)C[C@@H](C)CC[C@@H]1O 238445124 573575756 /nfs/dbraw/zinc/57/57/56/573575756.db2.gz YGNXSSPEZZKWGM-LPEHRKFASA-N 0 0 170.252 1.332 10 30 ADEERN N#CCc1cnsc1-c1cnoc1 259615690 573575778 /nfs/dbraw/zinc/57/57/78/573575778.db2.gz HANCKWCXZZMOTI-UHFFFAOYSA-N 0 0 191.215 1.864 10 30 ADEERN N#CCNCc1c[nH]c2ccccc12 258795688 573575783 /nfs/dbraw/zinc/57/57/83/573575783.db2.gz MTJAZPCVALBXSG-UHFFFAOYSA-N 0 0 185.230 1.781 10 30 ADEERN Cn1cc2c(c1)-c1[nH]nc(C#N)c1CC2 259517434 573576616 /nfs/dbraw/zinc/57/66/16/573576616.db2.gz AOXOKFOKSALBLF-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN CN(C)/N=C/[C@H](O)c1cccs1 145282834 573575831 /nfs/dbraw/zinc/57/58/31/573575831.db2.gz RBBUXAPZJYCNDI-QCCBYXMRSA-N 0 0 184.264 1.329 10 30 ADEERN Cc1cnc(N2CCC[C@@H]2CC#N)o1 259615678 573575839 /nfs/dbraw/zinc/57/58/39/573575839.db2.gz HAJZMYAJYSGLHV-SECBINFHSA-N 0 0 191.234 1.866 10 30 ADEERN N#CCC[C@@H](O)C1CC1 83632190 573575845 /nfs/dbraw/zinc/57/58/45/573575845.db2.gz QYJZADKOPCOPOY-SSDOTTSWSA-N 0 0 125.171 1.061 10 30 ADEERN C#CCN(CC=C)C(=O)COC(C)C 308636461 573575859 /nfs/dbraw/zinc/57/58/59/573575859.db2.gz BEBBCLLZAPJRHT-UHFFFAOYSA-N 0 0 195.262 1.059 10 30 ADEERN N#CCCCOC(=O)CC(F)(F)F 308401408 573575871 /nfs/dbraw/zinc/57/58/71/573575871.db2.gz IPIACNRUEVZOJK-UHFFFAOYSA-N 0 0 195.140 1.786 10 30 ADEERN Cc1nn(C)cc1[C@H]1CC[C@@H](C#N)N1 259615705 573575911 /nfs/dbraw/zinc/57/59/11/573575911.db2.gz HAPQZLVNFJHRMV-WCBMZHEXSA-N 0 0 190.250 1.045 10 30 ADEERN CCC(=O)CCC#N 83632161 573575926 /nfs/dbraw/zinc/57/59/26/573575926.db2.gz ZUEOZCBPTFMWGI-UHFFFAOYSA-N 0 0 111.144 1.269 10 30 ADEERN N#CC[C@@H]1CO[C@H]([C@@H]2CCCOC2)O1 258794247 573575988 /nfs/dbraw/zinc/57/59/88/573575988.db2.gz QOQUAGWVTWCONK-BBBLOLIVSA-N 0 0 197.234 1.068 10 30 ADEERN C=C[C@H](C)O[C@@H](C)[C@@H](C)O 238444866 573575992 /nfs/dbraw/zinc/57/59/92/573575992.db2.gz ZRIGDINZVGICQK-RNJXMRFFSA-N 0 0 144.214 1.347 10 30 ADEERN C#CCCCSCc1cn(C)nn1 308400842 573576030 /nfs/dbraw/zinc/57/60/30/573576030.db2.gz IHFYUYHGZVMJEB-UHFFFAOYSA-N 0 0 195.291 1.462 10 30 ADEERN C=CC(=O)c1ccc(F)cn1 86704424 573576034 /nfs/dbraw/zinc/57/60/34/573576034.db2.gz YKKXRRAKLBCRTB-UHFFFAOYSA-N 0 0 151.140 1.589 10 30 ADEERN COc1cncc(C[C@@H]2CO2)c1 124660558 573576037 /nfs/dbraw/zinc/57/60/37/573576037.db2.gz YCGJMIYSTSSDJY-SECBINFHSA-N 0 0 165.192 1.032 10 30 ADEERN C[N@@H+]1CCCC[C@H](C#N)[C@H]1CC(=O)[O-] 259517106 573576107 /nfs/dbraw/zinc/57/61/07/573576107.db2.gz CREUZQPZIDEZMV-RKDXNWHRSA-N 0 0 196.250 1.085 10 30 ADEERN O=C[C@@]1(O)CCc2ccc(F)cc2C1 257833014 573576129 /nfs/dbraw/zinc/57/61/29/573576129.db2.gz JWTGTDLCMROOIX-LLVKDONJSA-N 0 0 194.205 1.244 10 30 ADEERN COC[C@H](C)NN=CC1(C)CCC1 308405748 573576241 /nfs/dbraw/zinc/57/62/41/573576241.db2.gz JMJZEEMPKZEZEC-VIFPVBQESA-N 0 0 184.283 1.787 10 30 ADEERN COc1noc(C#N)c1C(C)C 259517859 573576296 /nfs/dbraw/zinc/57/62/96/573576296.db2.gz WZZXHXGLJAUZBN-UHFFFAOYSA-N 0 0 166.180 1.678 10 30 ADEERN C#CC[C@H](CC)NC(=O)OCCOC 308636601 573576340 /nfs/dbraw/zinc/57/63/40/573576340.db2.gz COJJXWJWTZLBAB-VIFPVBQESA-N 0 0 199.250 1.161 10 30 ADEERN SCCc1nc2ccccn2n1 259517771 573576354 /nfs/dbraw/zinc/57/63/54/573576354.db2.gz PKWSJKCHRUKDRF-UHFFFAOYSA-N 0 0 179.248 1.202 10 30 ADEERN C[C@@H]1CC[C@@H]2COC(=O)[C@@H]2[C@@]1(C)C=O 238445152 573576368 /nfs/dbraw/zinc/57/63/68/573576368.db2.gz NGHLHSLWPSICHO-CDLYGTGVSA-N 0 0 196.246 1.411 10 30 ADEERN Cc1cc(F)cc([C@](C)(O)CC=O)c1 86692854 573576393 /nfs/dbraw/zinc/57/63/93/573576393.db2.gz GJUQNKPGJCXOOU-LLVKDONJSA-N 0 0 196.221 1.931 10 30 ADEERN Cc1cc(F)cc([C@](C)(O)C=O)c1 86692862 573576529 /nfs/dbraw/zinc/57/65/29/573576529.db2.gz PSARHIIILZTLJR-SNVBAGLBSA-N 0 0 182.194 1.541 10 30 ADEERN Cc1ncsc1[C@H](C)C=O 238444629 573576535 /nfs/dbraw/zinc/57/65/35/573576535.db2.gz PAQGKYWDJWNNQR-RXMQYKEDSA-N 0 0 155.222 1.754 10 30 ADEERN CC(C)C[C@@H](CC#N)N1CCOCC1 259517443 573576539 /nfs/dbraw/zinc/57/65/39/573576539.db2.gz APEVBJZNSCFBMV-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN N#Cc1cc(Nc2cccnc2)ncn1 258796370 573576557 /nfs/dbraw/zinc/57/65/57/573576557.db2.gz LZEXYSUPQXKURH-UHFFFAOYSA-N 0 0 197.201 1.487 10 30 ADEERN COc1cncc(C[C@H]2CO2)c1 124660787 573577797 /nfs/dbraw/zinc/57/77/97/573577797.db2.gz YCGJMIYSTSSDJY-VIFPVBQESA-N 0 0 165.192 1.032 10 30 ADEERN C=CC[C@@H]1CCCCCNC1=O 145284699 573577857 /nfs/dbraw/zinc/57/78/57/573577857.db2.gz DPRMCQGISFEFOV-SECBINFHSA-N 0 0 167.252 1.869 10 30 ADEERN C[C@H]1C=CC[C@H]2C(=O)C=CC(=O)[C@@H]12 238444816 573577807 /nfs/dbraw/zinc/57/78/07/573577807.db2.gz JHRZKSLVHMZQTM-LAEOZQHASA-N 0 0 176.215 1.523 10 30 ADEERN N#Cc1c[nH]c(C(=O)c2ccncc2)c1 259517450 573577831 /nfs/dbraw/zinc/57/78/31/573577831.db2.gz APJWKGKYAOHPSI-UHFFFAOYSA-N 0 0 197.197 1.512 10 30 ADEERN C#CC[C@@H](CC)NC(=O)OCCOC 308636600 573577654 /nfs/dbraw/zinc/57/76/54/573577654.db2.gz COJJXWJWTZLBAB-SECBINFHSA-N 0 0 199.250 1.161 10 30 ADEERN CC[C@@H](O)CC[C@@H](C)CC(C#N)=N[O-] 308636782 573577774 /nfs/dbraw/zinc/57/77/74/573577774.db2.gz ZOXDQRDHSKMEGI-PSASIEDQSA-N 0 0 198.266 1.917 10 30 ADEERN N#CCc1cnccc1-c1cnco1 259615251 573578551 /nfs/dbraw/zinc/57/85/51/573578551.db2.gz GKYREVRIOMGXHA-UHFFFAOYSA-N 0 0 185.186 1.803 10 30 ADEERN Cc1cc(F)cc([C@@](C)(O)C=O)c1 86692864 573579660 /nfs/dbraw/zinc/57/96/60/573579660.db2.gz PSARHIIILZTLJR-JTQLQIEISA-N 0 0 182.194 1.541 10 30 ADEERN Fc1cccc(C2(S)COC2)c1 258792049 573577873 /nfs/dbraw/zinc/57/78/73/573577873.db2.gz VVSSMKCAXQVDCK-UHFFFAOYSA-N 0 0 184.235 1.981 10 30 ADEERN N#C[C@@H]1CCN[C@@H](c2cnsn2)C1 259517471 573577880 /nfs/dbraw/zinc/57/78/80/573577880.db2.gz AQJKIDJSYBIZHT-RNFRBKRXSA-N 0 0 194.263 1.102 10 30 ADEERN CC(C)(C#N)CCN1CCC[C@H]1C#N 83638990 573577883 /nfs/dbraw/zinc/57/78/83/573577883.db2.gz MUCSKDLQFYXDEL-JTQLQIEISA-N 0 0 191.278 1.914 10 30 ADEERN CC(C)CC(C)(C)CNC(=O)C#N 258786821 573577888 /nfs/dbraw/zinc/57/78/88/573577888.db2.gz ZGSRDQBDCATYAB-UHFFFAOYSA-N 0 0 182.267 1.698 10 30 ADEERN C=CCO[C@H](C)CNCc1cocn1 308636603 573577926 /nfs/dbraw/zinc/57/79/26/573577926.db2.gz COJYJCODTGCJIH-SECBINFHSA-N 0 0 196.250 1.355 10 30 ADEERN C=CCO[C@@H](C)CNCc1cocn1 308636604 573577954 /nfs/dbraw/zinc/57/79/54/573577954.db2.gz COJYJCODTGCJIH-VIFPVBQESA-N 0 0 196.250 1.355 10 30 ADEERN C=C[C@H](O)[C@H]1CCCCC1=O 144404644 573577971 /nfs/dbraw/zinc/57/79/71/573577971.db2.gz FYVAXJGOMQJCIW-SFYZADRCSA-N 0 0 154.209 1.293 10 30 ADEERN C[C@](C#N)(c1ccc[n+]([O-])c1)C1CC1 144397662 573578035 /nfs/dbraw/zinc/57/80/35/573578035.db2.gz HWKPXYOHVAFDSK-LLVKDONJSA-N 0 0 188.230 1.511 10 30 ADEERN N#C[C@H]1CCN[C@H](c2cnsn2)C1 259517467 573578060 /nfs/dbraw/zinc/57/80/60/573578060.db2.gz AQJKIDJSYBIZHT-BQBZGAKWSA-N 0 0 194.263 1.102 10 30 ADEERN CC(C)CC(=O)N(C)CCCC#N 259516151 573578074 /nfs/dbraw/zinc/57/80/74/573578074.db2.gz WRRAYIWZKLWUCX-UHFFFAOYSA-N 0 0 182.267 1.795 10 30 ADEERN C=CCN(C)C(=O)c1cnoc1C 308401277 573578092 /nfs/dbraw/zinc/57/80/92/573578092.db2.gz HGLPDQHYNJICCH-UHFFFAOYSA-N 0 0 180.207 1.241 10 30 ADEERN C=C[C@H]1CC2(CC[C@H]1CO)OCCO2 144373118 573578100 /nfs/dbraw/zinc/57/81/00/573578100.db2.gz PZBJVIBAINFNGA-UWVGGRQHSA-N 0 0 198.262 1.324 10 30 ADEERN C[C@@](C#N)(c1ccc[n+]([O-])c1)C1CC1 144397867 573578140 /nfs/dbraw/zinc/57/81/40/573578140.db2.gz HWKPXYOHVAFDSK-NSHDSACASA-N 0 0 188.230 1.511 10 30 ADEERN C=CCNc1cc(NC#N)nc(C)n1 258796031 573578156 /nfs/dbraw/zinc/57/81/56/573578156.db2.gz SNCUNXFJYGMQJK-UHFFFAOYSA-N 0 0 189.222 1.276 10 30 ADEERN N#Cc1cc(Nc2cc[nH]c2)ncn1 258787192 573578166 /nfs/dbraw/zinc/57/81/66/573578166.db2.gz LGDBGNFLPYQYPJ-UHFFFAOYSA-N 0 0 185.190 1.420 10 30 ADEERN CC(C)(C#N)CCn1ccc(=O)cc1 83640571 573578168 /nfs/dbraw/zinc/57/81/68/573578168.db2.gz VBMGBAXLPVNRRY-UHFFFAOYSA-N 0 0 190.246 1.788 10 30 ADEERN Cc1[nH]c(C#N)nc1C(C)C 258789549 573578216 /nfs/dbraw/zinc/57/82/16/573578216.db2.gz VQUKSQLZLNVLDB-UHFFFAOYSA-N 0 0 149.197 1.713 10 30 ADEERN C[N@@H+]1CCCC[C@@H](C#N)[C@@H]1CC(=O)[O-] 259517104 573578270 /nfs/dbraw/zinc/57/82/70/573578270.db2.gz CREUZQPZIDEZMV-IUCAKERBSA-N 0 0 196.250 1.085 10 30 ADEERN CC(C)(C#N)CCN1CCC[C@@H]1C#N 83638989 573578284 /nfs/dbraw/zinc/57/82/84/573578284.db2.gz MUCSKDLQFYXDEL-SNVBAGLBSA-N 0 0 191.278 1.914 10 30 ADEERN Cc1sc(=O)[nH]c1C(C)(C)C#N 259615340 573578397 /nfs/dbraw/zinc/57/83/97/573578397.db2.gz GLVWGBWIWLKHND-UHFFFAOYSA-N 0 0 182.248 1.958 10 30 ADEERN Cc1ccsc1CCN(C)CC=O 258787103 573578425 /nfs/dbraw/zinc/57/84/25/573578425.db2.gz CAIFZIBZAIBBCK-UHFFFAOYSA-N 0 0 197.303 1.730 10 30 ADEERN COc1c(C)cc(C)cc1NCC=O 258795203 573579863 /nfs/dbraw/zinc/57/98/63/573579863.db2.gz CVBXDKWNSBRKEQ-UHFFFAOYSA-N 0 0 193.246 1.923 10 30 ADEERN C=CC[C@H](C=C)[C@@H](C)O 238446633 573578430 /nfs/dbraw/zinc/57/84/30/573578430.db2.gz ASIHRCKEMGVXTI-SFYZADRCSA-N 0 0 126.199 1.746 10 30 ADEERN C=C(C)[C@H]([NH3+])c1ccc(F)cn1 86705158 573578467 /nfs/dbraw/zinc/57/84/67/573578467.db2.gz FSIJJXHQGWOANS-VIFPVBQESA-N 0 0 166.199 1.797 10 30 ADEERN CCOC(=O)[C@@H]1CC[C@@H]1C#N 224349849 573578471 /nfs/dbraw/zinc/57/84/71/573578471.db2.gz LCQGLEWZJNDTPY-RNFRBKRXSA-N 0 0 153.181 1.099 10 30 ADEERN C[C@@H]1CC[C@@H](C=O)[C@@H](C)O1 238441384 573578581 /nfs/dbraw/zinc/57/85/81/573578581.db2.gz ZDNWFXCLVFCTLO-PRJMDXOYSA-N 0 0 142.198 1.389 10 30 ADEERN CC(C)(C#N)CCN1CCCC1=O 83640557 573578604 /nfs/dbraw/zinc/57/86/04/573578604.db2.gz RYHYQXUVPFTSTC-UHFFFAOYSA-N 0 0 180.251 1.549 10 30 ADEERN C[C@H](C=O)C1(C)CC1 238440935 573578627 /nfs/dbraw/zinc/57/86/27/573578627.db2.gz OFBKFQUYLSFYRB-ZCFIWIBFSA-N 0 0 112.172 1.622 10 30 ADEERN N#CC[C@@H]1CO[C@@H]([C@H]2CCCOC2)O1 258794249 573578658 /nfs/dbraw/zinc/57/86/58/573578658.db2.gz QOQUAGWVTWCONK-IVZWLZJFSA-N 0 0 197.234 1.068 10 30 ADEERN C[S@](=O)CCCC(C)(C)C#N 83643516 573578661 /nfs/dbraw/zinc/57/86/61/573578661.db2.gz VKCWTCNLLXPUSE-LLVKDONJSA-N 0 0 173.281 1.695 10 30 ADEERN C[C@H]1CC(=O)N(CCC(C)(C)C#N)C1 83640573 573578673 /nfs/dbraw/zinc/57/86/73/573578673.db2.gz VOTLMTKXJPRPBB-VIFPVBQESA-N 0 0 194.278 1.795 10 30 ADEERN CCNC(=O)ON=Cc1cccs1 308405752 573578752 /nfs/dbraw/zinc/57/87/52/573578752.db2.gz JMPXUZRQEYGTAY-UHFFFAOYSA-N 0 0 198.247 1.828 10 30 ADEERN COC(=O)C#CCCC/C=C(\C)CO 308636695 573578753 /nfs/dbraw/zinc/57/87/53/573578753.db2.gz ZHLKBLQHZAVMMG-JXMROGBWSA-N 0 0 196.246 1.272 10 30 ADEERN CONCCC(C)(C)C#N 83638952 573578759 /nfs/dbraw/zinc/57/87/59/573578759.db2.gz OJHLGYVXHMRMGE-UHFFFAOYSA-N 0 0 142.202 1.077 10 30 ADEERN CC1(C)[C@H]2C=CC(=O)[C@H]21 144324768 573578823 /nfs/dbraw/zinc/57/88/23/573578823.db2.gz JRVAQTVVGBFATH-FSPLSTOPSA-N 0 0 122.167 1.398 10 30 ADEERN COc1cc(C#CCO)ccc1Cl 86698222 573578835 /nfs/dbraw/zinc/57/88/35/573578835.db2.gz FJSIHDDOBQOZCJ-UHFFFAOYSA-N 0 0 196.633 1.692 10 30 ADEERN CON=CCCc1cnccc1C 308401760 573579877 /nfs/dbraw/zinc/57/98/77/573579877.db2.gz HKFKCTUUZKWOFO-UHFFFAOYSA-N 0 0 178.235 1.955 10 30 ADEERN CCOC(=O)[C@H]1CC[C@@H]1C#N 224349901 573578880 /nfs/dbraw/zinc/57/88/80/573578880.db2.gz LCQGLEWZJNDTPY-RQJHMYQMSA-N 0 0 153.181 1.099 10 30 ADEERN Cc1ccccc1CCNC(=O)C#N 258791280 573578896 /nfs/dbraw/zinc/57/88/96/573578896.db2.gz ZSXMFMNVTHBGDL-UHFFFAOYSA-N 0 0 188.230 1.177 10 30 ADEERN CCCC[C@@H](CO)C(=O)/C=C\C(C)=O 308637160 573578900 /nfs/dbraw/zinc/57/89/00/573578900.db2.gz ZXYMFYDFRUMUAW-GFVADAIESA-N 0 0 198.262 1.499 10 30 ADEERN C[C@H]1CC(=CO)C(=O)C2(C1)OCCO2 238440456 573578913 /nfs/dbraw/zinc/57/89/13/573578913.db2.gz WAMIJBSTLZEFAU-DGUDBNDOSA-N 0 0 198.218 1.170 10 30 ADEERN C#Cc1cncc(F)c1C 144300515 573578928 /nfs/dbraw/zinc/57/89/28/573578928.db2.gz ZATIRAWYMVLHCK-UHFFFAOYSA-N 0 0 135.141 1.510 10 30 ADEERN Cc1nc(-c2ccncc2C#N)c(C)[nH]1 259517406 573578938 /nfs/dbraw/zinc/57/89/38/573578938.db2.gz ANXIVGFVBUSQLH-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN N#CC[C@@H]1CO[C@@H]([C@@H]2CCCOC2)O1 258794251 573578953 /nfs/dbraw/zinc/57/89/53/573578953.db2.gz QOQUAGWVTWCONK-OPRDCNLKSA-N 0 0 197.234 1.068 10 30 ADEERN CC[C@@H](O)CC[C@H](C)CC(C#N)=N[O-] 308636784 573579014 /nfs/dbraw/zinc/57/90/14/573579014.db2.gz ZOXDQRDHSKMEGI-WCBMZHEXSA-N 0 0 198.266 1.917 10 30 ADEERN C[S@](=O)CCC(C)(C)C#N 83643520 573579039 /nfs/dbraw/zinc/57/90/39/573579039.db2.gz PCNWFFYPBXCADK-SNVBAGLBSA-N 0 0 159.254 1.305 10 30 ADEERN N#C[C@@H]1CCN[C@@H]1c1ccccc1F 259516054 573579066 /nfs/dbraw/zinc/57/90/66/573579066.db2.gz ALXKULFCMJIYDM-KWQFWETISA-N 0 0 190.221 2.000 10 30 ADEERN CC#CC[NH2+]C(C)(C)C(C)(C)C(=O)[O-] 83644578 573579068 /nfs/dbraw/zinc/57/90/68/573579068.db2.gz GRLHUAJCMFFKIP-UHFFFAOYSA-N 0 0 197.278 1.489 10 30 ADEERN Cc1nc(C#N)cc(Nc2cc[nH]c2)n1 258796358 573579074 /nfs/dbraw/zinc/57/90/74/573579074.db2.gz LZAKJSCHFHHZPL-UHFFFAOYSA-N 0 0 199.217 1.728 10 30 ADEERN C[C@H](O)c1cccc(C(C#N)C#N)c1 238441003 573579085 /nfs/dbraw/zinc/57/90/85/573579085.db2.gz LBKWJGRIBPXQRK-QMMMGPOBSA-N 0 0 186.214 1.871 10 30 ADEERN COc1occc1[C@@H](N)CC#N 238441045 573580906 /nfs/dbraw/zinc/58/09/06/573580906.db2.gz OTQXQLSLPUCGMZ-ZETCQYMHSA-N 0 0 166.180 1.202 10 30 ADEERN SCC1(c2ccncc2)COC1 258789569 573579100 /nfs/dbraw/zinc/57/91/00/573579100.db2.gz MPFIXPZYPGQPTQ-UHFFFAOYSA-N 0 0 181.260 1.279 10 30 ADEERN C=C[C@H]1CC2(CC[C@@H]1CO)OCCO2 144373303 573579113 /nfs/dbraw/zinc/57/91/13/573579113.db2.gz PZBJVIBAINFNGA-VHSXEESVSA-N 0 0 198.262 1.324 10 30 ADEERN C[C@H]1CCc2ncc(C#N)c(C#N)c2C1 259517285 573579125 /nfs/dbraw/zinc/57/91/25/573579125.db2.gz AMCVKDBIIOEKCK-QMMMGPOBSA-N 0 0 197.241 1.950 10 30 ADEERN C[C@@H](C#N)CN(C)c1ncns1 83651342 573579159 /nfs/dbraw/zinc/57/91/59/573579159.db2.gz BRZNJKHCNWALJR-LURJTMIESA-N 0 0 182.252 1.134 10 30 ADEERN C=C[C@@H](O)[C@H]1CCCCC1=O 144404852 573579203 /nfs/dbraw/zinc/57/92/03/573579203.db2.gz FYVAXJGOMQJCIW-HTQZYQBOSA-N 0 0 154.209 1.293 10 30 ADEERN C[C@@H]1CCC2=CC(=O)CC[C@@]21O 238440825 573579222 /nfs/dbraw/zinc/57/92/22/573579222.db2.gz AXNTYYLULPLQLY-XCBNKYQSSA-N 0 0 166.220 1.437 10 30 ADEERN COc1cc2c(cc1N)C[C@@H](C#N)O2 259517708 573579233 /nfs/dbraw/zinc/57/92/33/573579233.db2.gz WWYSWBHYWOTJFT-ZETCQYMHSA-N 0 0 190.202 1.104 10 30 ADEERN C#CCCC[C@@H](CC[C@@H](C)OC)NN 161014768 573579235 /nfs/dbraw/zinc/57/92/35/573579235.db2.gz CHZNXROCRUCCDT-MNOVXSKESA-N 0 0 198.310 1.437 10 30 ADEERN C=C1C[C@H](C)[C@@H]2CC(=O)[C@@H]12 238448864 573579241 /nfs/dbraw/zinc/57/92/41/573579241.db2.gz VQKDOEZZKHSLDQ-GCHGDONOSA-N 0 0 136.194 1.788 10 30 ADEERN C#CCCC(=O)N(CC#N)CCC 308401799 573579243 /nfs/dbraw/zinc/57/92/43/573579243.db2.gz HLRPHAZEWWLACD-UHFFFAOYSA-N 0 0 178.235 1.162 10 30 ADEERN C[C@]12O[C@@]1(C)c1ccccc1C2=O 238440623 573579256 /nfs/dbraw/zinc/57/92/56/573579256.db2.gz IHGRIVXOHOEKHX-WDEREUQCSA-N 0 0 174.199 1.887 10 30 ADEERN CCCCNN=C1CCC(O)CC1 308401800 573579287 /nfs/dbraw/zinc/57/92/87/573579287.db2.gz HLULZGRDGHOBHK-UHFFFAOYSA-N 0 0 184.283 1.667 10 30 ADEERN CCc1ccc(N(C)C(=O)C#N)cc1 258792562 573579297 /nfs/dbraw/zinc/57/92/97/573579297.db2.gz ZWCNGTFFZCSPDQ-UHFFFAOYSA-N 0 0 188.230 1.735 10 30 ADEERN C=C[C@H](O)[C@@H]1CCCCC1=O 144404254 573579307 /nfs/dbraw/zinc/57/93/07/573579307.db2.gz FYVAXJGOMQJCIW-YUMQZZPRSA-N 0 0 154.209 1.293 10 30 ADEERN Cc1cccc(N(C)C(=O)C#N)c1 258786652 573579355 /nfs/dbraw/zinc/57/93/55/573579355.db2.gz ZCYKSJFDHIPXMM-UHFFFAOYSA-N 0 0 174.203 1.481 10 30 ADEERN C[C@H](C=O)C1CCC(C)(O)CC1 238441060 573579368 /nfs/dbraw/zinc/57/93/68/573579368.db2.gz BPKBAXKEFRMYQN-XNWIYYODSA-N 0 0 170.252 1.763 10 30 ADEERN Cc1nnc(-c2c[nH]nc2C)cc1C#N 259615146 573579393 /nfs/dbraw/zinc/57/93/93/573579393.db2.gz BWBSJWFTCKWNIN-UHFFFAOYSA-N 0 0 199.217 1.355 10 30 ADEERN C[C@@H]1CC[C@@H](C=O)[C@@H]1CC1OCCO1 238441415 573579424 /nfs/dbraw/zinc/57/94/24/573579424.db2.gz XVOQAQDGIUPBFK-KXUCPTDWSA-N 0 0 198.262 1.611 10 30 ADEERN CC(C)(C#N)CCCO 83642163 573579438 /nfs/dbraw/zinc/57/94/38/573579438.db2.gz JFMCFDHFFLIOIF-UHFFFAOYSA-N 0 0 127.187 1.309 10 30 ADEERN C=C[C@](C)(O)c1ccccc1CO 238441536 573579440 /nfs/dbraw/zinc/57/94/40/573579440.db2.gz LQFFESWOMKOHHR-NSHDSACASA-N 0 0 178.231 1.572 10 30 ADEERN N#C[C@H]1CCN[C@@H](c2cnsn2)C1 259517469 573579443 /nfs/dbraw/zinc/57/94/43/573579443.db2.gz AQJKIDJSYBIZHT-NKWVEPMBSA-N 0 0 194.263 1.102 10 30 ADEERN C[N@@H+]1CCCC[C@H](C#N)[C@@H]1CC(=O)[O-] 259517100 573579485 /nfs/dbraw/zinc/57/94/85/573579485.db2.gz CREUZQPZIDEZMV-BDAKNGLRSA-N 0 0 196.250 1.085 10 30 ADEERN CC1=CC(=O)CC[C@]1(C)[C@@H](C)O 238441480 573579503 /nfs/dbraw/zinc/57/95/03/573579503.db2.gz PNAHTNIJLIBUEW-SCZZXKLOSA-N 0 0 168.236 1.683 10 30 ADEERN CC(C)(C#N)CCN1CCCCC1=O 83640562 573579521 /nfs/dbraw/zinc/57/95/21/573579521.db2.gz FHEOCICMMURSAZ-UHFFFAOYSA-N 0 0 194.278 1.939 10 30 ADEERN CN(CCCS)c1cccnc1 258789200 573579571 /nfs/dbraw/zinc/57/95/71/573579571.db2.gz CFRASLYKUOHBOY-UHFFFAOYSA-N 0 0 182.292 1.838 10 30 ADEERN COc1cc2c(cc1N)C[C@H](C#N)O2 259517705 573579653 /nfs/dbraw/zinc/57/96/53/573579653.db2.gz WWYSWBHYWOTJFT-SSDOTTSWSA-N 0 0 190.202 1.104 10 30 ADEERN N#CC#Cc1ccc(O)cc1F 144402158 573579595 /nfs/dbraw/zinc/57/95/95/573579595.db2.gz CJJDKIVLAWDDHG-UHFFFAOYSA-N 0 0 161.135 1.406 10 30 ADEERN Cc1[nH]c(CC#N)nc1C(C)C 258791860 573579610 /nfs/dbraw/zinc/57/96/10/573579610.db2.gz VSFAFFFWWMNCHA-UHFFFAOYSA-N 0 0 163.224 1.908 10 30 ADEERN N#CC[C@@H](O)c1cccc2c1OCO2 259517402 573579612 /nfs/dbraw/zinc/57/96/12/573579612.db2.gz ANTFHTCHILXMQN-MRVPVSSYSA-N 0 0 191.186 1.362 10 30 ADEERN CC(C)(C#N)CCN1CCOC1=O 83640561 573579723 /nfs/dbraw/zinc/57/97/23/573579723.db2.gz OOVNPZHVVKWKGX-UHFFFAOYSA-N 0 0 182.223 1.378 10 30 ADEERN CC=CC(=O)c1ccc(F)cn1 86704378 573579726 /nfs/dbraw/zinc/57/97/26/573579726.db2.gz QVQNTRWZEHTNDV-UHFFFAOYSA-N 0 0 165.167 1.980 10 30 ADEERN C=C[C@](C)(O)C(=O)c1ccco1 238441249 573579728 /nfs/dbraw/zinc/57/97/28/573579728.db2.gz RPNFHSSFXFNOQG-VIFPVBQESA-N 0 0 166.176 1.399 10 30 ADEERN COC(=O)CCCCC#C/C=C\CO 214913387 573579786 /nfs/dbraw/zinc/57/97/86/573579786.db2.gz XRDHRKPTQORAKA-VURMDHGXSA-N 0 0 196.246 1.272 10 30 ADEERN C[C@H](C=O)C1=CCCCC1=O 238441010 573579791 /nfs/dbraw/zinc/57/97/91/573579791.db2.gz LCUPEJVWRXEKON-SSDOTTSWSA-N 0 0 152.193 1.501 10 30 ADEERN CC(C)CC1(CS)COC1 258795156 573579803 /nfs/dbraw/zinc/57/98/03/573579803.db2.gz MXMHFUSRRFPRQZ-UHFFFAOYSA-N 0 0 160.282 1.979 10 30 ADEERN C[C@H]1CC[C@H](CC=O)[C@@H]1C=O 238440931 573579808 /nfs/dbraw/zinc/57/98/08/573579808.db2.gz HPNUQMXMFXJVMK-DJLDLDEBSA-N 0 0 154.209 1.437 10 30 ADEERN CN(CCS)c1cc[nH]c1 258789342 573579995 /nfs/dbraw/zinc/57/99/95/573579995.db2.gz CHPFYEMOQFDXQY-UHFFFAOYSA-N 0 0 156.254 1.381 10 30 ADEERN Cc1c(C#N)n[nH]c1-c1ccccn1 259516124 573579996 /nfs/dbraw/zinc/57/99/96/573579996.db2.gz WQUAGUNJDLCEJR-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN SCCNc1ccc2c(c1)CCO2 258787142 573580066 /nfs/dbraw/zinc/58/00/66/573580066.db2.gz CATPHBDZJHYSGX-UHFFFAOYSA-N 0 0 195.287 1.963 10 30 ADEERN C=C[C@@H]1[C@H](C)[C@@H]1C(C)=O 238442619 573580087 /nfs/dbraw/zinc/58/00/87/573580087.db2.gz JHRLYMDJTCTKHS-UIISKDMLSA-N 0 0 124.183 1.644 10 30 ADEERN CC(C)(CNC(=O)C#N)C1CCC1 258786826 573580109 /nfs/dbraw/zinc/58/01/09/573580109.db2.gz ZGVDIKBXKDFWQF-UHFFFAOYSA-N 0 0 180.251 1.452 10 30 ADEERN CC1=CC(=O)[C@@](C)([C@@H](C)O)C1 238441422 573580131 /nfs/dbraw/zinc/58/01/31/573580131.db2.gz IXRHCOYMEWUSHK-VXNVDRBHSA-N 0 0 154.209 1.293 10 30 ADEERN COc1ccc(NCC=O)cc1C 258793333 573580151 /nfs/dbraw/zinc/58/01/51/573580151.db2.gz CSWAQCSGOUXLND-UHFFFAOYSA-N 0 0 179.219 1.614 10 30 ADEERN C[C@@H]1CCc2ncc(C#N)c(C#N)c2C1 259517283 573580155 /nfs/dbraw/zinc/58/01/55/573580155.db2.gz AMCVKDBIIOEKCK-MRVPVSSYSA-N 0 0 197.241 1.950 10 30 ADEERN C#CCN(CC)c1ccccc1CO 130513160 573580159 /nfs/dbraw/zinc/58/01/59/573580159.db2.gz WQYLOCGSGNVDQP-UHFFFAOYSA-N 0 0 189.258 1.638 10 30 ADEERN C=C[C@@H](C)NC(=S)N1CCCCC1 238441322 573580182 /nfs/dbraw/zinc/58/01/82/573580182.db2.gz QJRNVBRXSVUGNE-SECBINFHSA-N 0 0 198.335 1.921 10 30 ADEERN COCCCC(C)(C)C#N 83642732 573580212 /nfs/dbraw/zinc/58/02/12/573580212.db2.gz AIPBTPAMENBYRJ-UHFFFAOYSA-N 0 0 141.214 1.963 10 30 ADEERN C=C(C)[C@@H]1CC(=O)[C@@H](C)C[C@@H]1O 238445609 573580224 /nfs/dbraw/zinc/58/02/24/573580224.db2.gz QPZGCXCVKIBPSV-NRPADANISA-N 0 0 168.236 1.539 10 30 ADEERN C[C@H](C=O)[C@@H](C)[C@@H]1CCCO1 238441393 573580241 /nfs/dbraw/zinc/58/02/41/573580241.db2.gz LVFWYWPBMXPFOJ-HLTSFMKQSA-N 0 0 156.225 1.637 10 30 ADEERN C/C(=C\Cl)[C@H](C)C=O 238440919 573580251 /nfs/dbraw/zinc/58/02/51/573580251.db2.gz VIHKWXYZZQQANH-MXTDHUQFSA-N 0 0 132.590 1.964 10 30 ADEERN C#CCN(CC)c1ccc(CO)cn1 130514064 573580299 /nfs/dbraw/zinc/58/02/99/573580299.db2.gz BEBDRZWBABSKFV-UHFFFAOYSA-N 0 0 190.246 1.033 10 30 ADEERN N#CC[C@@H]1CO[C@H]([C@H]2CCCOC2)O1 258794245 573580338 /nfs/dbraw/zinc/58/03/38/573580338.db2.gz QOQUAGWVTWCONK-AEJSXWLSSA-N 0 0 197.234 1.068 10 30 ADEERN O=C[C@]1(O)CCc2ccc(F)cc2C1 257833015 573580347 /nfs/dbraw/zinc/58/03/47/573580347.db2.gz JWTGTDLCMROOIX-NSHDSACASA-N 0 0 194.205 1.244 10 30 ADEERN SCCCNc1ccccn1 258791287 573580348 /nfs/dbraw/zinc/58/03/48/573580348.db2.gz CNTJBQCMTATJOF-UHFFFAOYSA-N 0 0 168.265 1.813 10 30 ADEERN COc1occc1[C@H](N)CC#N 238441231 573580421 /nfs/dbraw/zinc/58/04/21/573580421.db2.gz OTQXQLSLPUCGMZ-SSDOTTSWSA-N 0 0 166.180 1.202 10 30 ADEERN CC(C)C[C@H](CC#N)N1CCOCC1 259517445 573580441 /nfs/dbraw/zinc/58/04/41/573580441.db2.gz APEVBJZNSCFBMV-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN C[C@@H]1CCC2=CC(=O)CC[C@]21O 238440786 573580452 /nfs/dbraw/zinc/58/04/52/573580452.db2.gz AXNTYYLULPLQLY-GMSGAONNSA-N 0 0 166.220 1.437 10 30 ADEERN c1ccc(CCOCC[C@H]2CO2)nc1 308639343 573580458 /nfs/dbraw/zinc/58/04/58/573580458.db2.gz CDTZYNTZBOAWJF-NSHDSACASA-N 0 0 193.246 1.430 10 30 ADEERN Cn1c(CO)cc2cc(C#N)ccc21 144357544 573580466 /nfs/dbraw/zinc/58/04/66/573580466.db2.gz LOVSEMNSCVMRAC-UHFFFAOYSA-N 0 0 186.214 1.542 10 30 ADEERN C[C@@H]1CC[C@@H](C=O)[C@@H]1CC=O 238441437 573580478 /nfs/dbraw/zinc/58/04/78/573580478.db2.gz XEVSWLSQYXXZDV-HRDYMLBCSA-N 0 0 154.209 1.437 10 30 ADEERN C#C[C@](C)(O)Cc1cccc(O)c1 144377695 573580520 /nfs/dbraw/zinc/58/05/20/573580520.db2.gz MQFIAINGTLOPHL-NSHDSACASA-N 0 0 176.215 1.319 10 30 ADEERN C[C@@H]1CC(=O)N(CCC(C)(C)C#N)C1 83640572 573580569 /nfs/dbraw/zinc/58/05/69/573580569.db2.gz VOTLMTKXJPRPBB-SECBINFHSA-N 0 0 194.278 1.795 10 30 ADEERN N#C[C@@H]1CCN[C@H](c2cnsn2)C1 259517472 573580577 /nfs/dbraw/zinc/58/05/77/573580577.db2.gz AQJKIDJSYBIZHT-RQJHMYQMSA-N 0 0 194.263 1.102 10 30 ADEERN Cn1cccc1-c1ccnc(C#N)c1 259615242 573580598 /nfs/dbraw/zinc/58/05/98/573580598.db2.gz GKTRDGJRDPLQQO-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN N#C[C@H]1CCN[C@@H]1c1ccccc1F 259516051 573580601 /nfs/dbraw/zinc/58/06/01/573580601.db2.gz ALXKULFCMJIYDM-KCJUWKMLSA-N 0 0 190.221 2.000 10 30 ADEERN C=CCO[C@H]1C(=O)CCC[C@H]1C 238443945 573580611 /nfs/dbraw/zinc/58/06/11/573580611.db2.gz VPIYBBCRBWGRJB-PSASIEDQSA-N 0 0 168.236 1.947 10 30 ADEERN C=C(CO)C[C@@H]1C[C@@H]1C 238447803 573580648 /nfs/dbraw/zinc/58/06/48/573580648.db2.gz AIOBPOJFBRRRES-JGVFFNPUSA-N 0 0 126.199 1.581 10 30 ADEERN OCC#C[C@H]1CCCCS1 258066007 573580658 /nfs/dbraw/zinc/58/06/58/573580658.db2.gz FBAHADRAZRGBCN-MRVPVSSYSA-N 0 0 156.250 1.268 10 30 ADEERN C=CCNC(=S)OCCC 144334315 573580675 /nfs/dbraw/zinc/58/06/75/573580675.db2.gz BRQFNNQUZPSLIR-UHFFFAOYSA-N 0 0 159.254 1.474 10 30 ADEERN C[C@H](C=O)C1(O)CCCCC1 238440971 573580700 /nfs/dbraw/zinc/58/07/00/573580700.db2.gz PPLXRHBKQIHNEM-MRVPVSSYSA-N 0 0 156.225 1.517 10 30 ADEERN C=CCCc1ccn(C)n1 124676037 573580733 /nfs/dbraw/zinc/58/07/33/573580733.db2.gz NEKBQDKVOOTEGN-UHFFFAOYSA-N 0 0 136.198 1.539 10 30 ADEERN CC1=CC(=O)[C@@H](CCO)CC1 144361674 573580762 /nfs/dbraw/zinc/58/07/62/573580762.db2.gz YHUPSZSFNHTHLO-MRVPVSSYSA-N 0 0 154.209 1.294 10 30 ADEERN CC(=O)C1=C[C@H](C)[C@@H]1C 238441199 573580764 /nfs/dbraw/zinc/58/07/64/573580764.db2.gz PPGJKXFDDNMZAI-WDSKDSINSA-N 0 0 124.183 1.788 10 30 ADEERN CC1(C)[C@H]2C(=O)C=C[C@H]21 144323966 573580771 /nfs/dbraw/zinc/58/07/71/573580771.db2.gz JRVAQTVVGBFATH-IYSWYEEDSA-N 0 0 122.167 1.398 10 30 ADEERN C[C@]12C=CC(=O)[C@@H]1CCC2 238441483 573580803 /nfs/dbraw/zinc/58/08/03/573580803.db2.gz KBLHJTSNYMQRMX-CBAPKCEASA-N 0 0 136.194 1.932 10 30 ADEERN N#CCC1(c2cccnc2)COC1 258806197 573582974 /nfs/dbraw/zinc/58/29/74/573582974.db2.gz XJWHOZHLYIDMHB-UHFFFAOYSA-N 0 0 174.203 1.263 10 30 ADEERN C[C@H](C=O)N(C=O)Cc1ccccc1 238441236 573580828 /nfs/dbraw/zinc/58/08/28/573580828.db2.gz AUMNXMGEBRQPJL-SNVBAGLBSA-N 0 0 191.230 1.232 10 30 ADEERN CC(=C1CC1)[C@H](C)C=O 238440822 573580833 /nfs/dbraw/zinc/58/08/33/573580833.db2.gz BACZPFGZEXNVHX-ZCFIWIBFSA-N 0 0 124.183 1.932 10 30 ADEERN C=C[C@@](O)(c1ccccc1)[C@@H](C)O 238441215 573580871 /nfs/dbraw/zinc/58/08/71/573580871.db2.gz KCWHYSPAGLABJP-KOLCDFICSA-N 0 0 178.231 1.441 10 30 ADEERN CN1CCN(CCC(C)(C)C#N)C1=O 83640569 573580910 /nfs/dbraw/zinc/58/09/10/573580910.db2.gz NFIHIPWDOBJUPD-UHFFFAOYSA-N 0 0 195.266 1.294 10 30 ADEERN CC(C)(C#N)CCn1cccnc1=O 83640558 573580981 /nfs/dbraw/zinc/58/09/81/573580981.db2.gz STNPEYKUNLGZET-UHFFFAOYSA-N 0 0 191.234 1.183 10 30 ADEERN C=C(CO)Cc1ccccc1F 258065887 573581047 /nfs/dbraw/zinc/58/10/47/573581047.db2.gz DZBIHODSXAPKPB-UHFFFAOYSA-N 0 0 166.195 1.917 10 30 ADEERN C[C@@H](CC#N)N(C)c1ncns1 83651353 573581056 /nfs/dbraw/zinc/58/10/56/573581056.db2.gz JVAQJRQXQYBWOG-LURJTMIESA-N 0 0 182.252 1.276 10 30 ADEERN C=C(c1ccccc1)[C@](C)(O)[C@@H](C)O 238440606 573581086 /nfs/dbraw/zinc/58/10/86/573581086.db2.gz XOJQQJBPPOYBNZ-PWSUYJOCSA-N 0 0 192.258 1.832 10 30 ADEERN C=C[C@](C)(O)c1ccccc1N 238441563 573581108 /nfs/dbraw/zinc/58/11/08/573581108.db2.gz SBBFKDVIZSBKRS-JTQLQIEISA-N 0 0 163.220 1.662 10 30 ADEERN C[C@H](C#N)CN(C)c1ncns1 83651340 573581128 /nfs/dbraw/zinc/58/11/28/573581128.db2.gz BRZNJKHCNWALJR-ZCFIWIBFSA-N 0 0 182.252 1.134 10 30 ADEERN C[C@@H]1C(=O)C=C(N(C)C)[C@@H]1C 238441334 573581199 /nfs/dbraw/zinc/58/11/99/573581199.db2.gz ZZDLNDQSSGNHHI-RQJHMYQMSA-N 0 0 153.225 1.287 10 30 ADEERN C=C[C@@H]([C@H]1C=CC(=O)N1)[Si](C)(C)C 238444446 573581205 /nfs/dbraw/zinc/58/12/05/573581205.db2.gz QTYVBXDHZGSFKF-BDAKNGLRSA-N 0 0 195.338 1.935 10 30 ADEERN C=CC[C@H]1O[C@@H](C)CC1=O 238456335 573581217 /nfs/dbraw/zinc/58/12/17/573581217.db2.gz QXVABDPGSMWZRU-POYBYMJQSA-N 0 0 140.182 1.309 10 30 ADEERN CC(C)(C#N)CCN1CCC(=O)CC1 83638992 573581236 /nfs/dbraw/zinc/58/12/36/573581236.db2.gz NFLNUUYYORGKMP-UHFFFAOYSA-N 0 0 194.278 1.591 10 30 ADEERN O=C[C@@H]1CCOc2c(F)cccc21 107411912 573581243 /nfs/dbraw/zinc/58/12/43/573581243.db2.gz DATQDDIBAUPEQP-ZETCQYMHSA-N 0 0 180.178 1.891 10 30 ADEERN N#CC[C@H](O)c1cccc2c1OCO2 259517404 573581295 /nfs/dbraw/zinc/58/12/95/573581295.db2.gz ANTFHTCHILXMQN-QMMMGPOBSA-N 0 0 191.186 1.362 10 30 ADEERN C[C@@H]1CCC2=CC(=O)CC[C@]21C=O 238440772 573581327 /nfs/dbraw/zinc/58/13/27/573581327.db2.gz DDINPEBRKSPKHY-LDYMZIIASA-N 0 0 178.231 1.891 10 30 ADEERN CC[C@H](CNC1=CC(=O)CC1)OC 308402976 573581341 /nfs/dbraw/zinc/58/13/41/573581341.db2.gz JTBCOSWRQIZZLG-SNVBAGLBSA-N 0 0 183.251 1.248 10 30 ADEERN C=CC[C@H]1CC[C@H](C)NC1=O 238440618 573581357 /nfs/dbraw/zinc/58/13/57/573581357.db2.gz FSGOZNRYZMCHOM-YUMQZZPRSA-N 0 0 153.225 1.477 10 30 ADEERN Cn1nccc1Nc1ccnc(C#N)c1 259615370 573581378 /nfs/dbraw/zinc/58/13/78/573581378.db2.gz DWCHGKHRYRNJDT-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN CC1=CCC[C@](C)([C@@H](C)O)C1=O 238441544 573581402 /nfs/dbraw/zinc/58/14/02/573581402.db2.gz YWPUKCPEKOEYRL-PSASIEDQSA-N 0 0 168.236 1.683 10 30 ADEERN C[C@@H]1C[C@@H]2[C@@H](C/C(=N\O)N1)C2(C)C 238441467 573581431 /nfs/dbraw/zinc/58/14/31/573581431.db2.gz XFSRBTZSQDUEKE-BWZBUEFSSA-N 0 0 182.267 1.818 10 30 ADEERN CN(CC#N)CCc1cc[nH]c1 258808560 573581462 /nfs/dbraw/zinc/58/14/62/573581462.db2.gz NZRJLOOPELFGJO-UHFFFAOYSA-N 0 0 163.224 1.013 10 30 ADEERN Cc1cc(-c2cc[nH]c2C#N)nn1C 259615262 573581596 /nfs/dbraw/zinc/58/15/96/573581596.db2.gz GLFDZIGNLPGKHV-UHFFFAOYSA-N 0 0 186.218 1.595 10 30 ADEERN C[C@H](O)c1cccc(CC#N)c1 238441105 573581602 /nfs/dbraw/zinc/58/16/02/573581602.db2.gz GOHXBCZTTQZDRI-QMMMGPOBSA-N 0 0 161.204 1.806 10 30 ADEERN CC[C@H](C#N)c1nc(C)c[nH]1 259115541 573581631 /nfs/dbraw/zinc/58/16/31/573581631.db2.gz PJRHILDAAFQVBV-SSDOTTSWSA-N 0 0 149.197 1.735 10 30 ADEERN C[C@H](C=O)[C@@H](C)[C@@]1(C)C=CC(=O)O1 238441427 573581632 /nfs/dbraw/zinc/58/16/32/573581632.db2.gz YQGCMVNWBGHZAQ-NQMVMOMDSA-N 0 0 182.219 1.329 10 30 ADEERN CCOC(=O)[C@H]1CC[C@H]1C#N 224349932 573581649 /nfs/dbraw/zinc/58/16/49/573581649.db2.gz LCQGLEWZJNDTPY-BQBZGAKWSA-N 0 0 153.181 1.099 10 30 ADEERN CCO[C@H](C)C(N)=NOCC(C)C 308402209 573583465 /nfs/dbraw/zinc/58/34/65/573583465.db2.gz HRZFQGZNVRVWAF-MRVPVSSYSA-N 0 0 188.271 1.356 10 30 ADEERN Cc1ccsc1CN(C)CC=O 258803935 573581678 /nfs/dbraw/zinc/58/16/78/573581678.db2.gz DQICWKUWGZMOSF-UHFFFAOYSA-N 0 0 183.276 1.687 10 30 ADEERN C#C[C@@H](NCC)c1ccc(F)cn1 86705839 573581682 /nfs/dbraw/zinc/58/16/82/573581682.db2.gz WBYOLBDANPRSPZ-SECBINFHSA-N 0 0 178.210 1.505 10 30 ADEERN C[C@H](C=O)N1CCCCCCC1=O 238441278 573581694 /nfs/dbraw/zinc/58/16/94/573581694.db2.gz SUGMIMCMQGCTKU-SECBINFHSA-N 0 0 183.251 1.367 10 30 ADEERN C=CC[C@H](CC)NC(=O)[C@H]1CCO1 308403439 573581707 /nfs/dbraw/zinc/58/17/07/573581707.db2.gz IHASVACPSOYEKS-DTWKUNHWSA-N 0 0 183.251 1.246 10 30 ADEERN C=C(C)O[C@@H](C)C(C)=O 238457372 573581739 /nfs/dbraw/zinc/58/17/39/573581739.db2.gz NYLVSXKGDCHTDK-ZETCQYMHSA-N 0 0 128.171 1.514 10 30 ADEERN C#Cc1ccc(C#C)c(OC)c1OC 238441377 573581779 /nfs/dbraw/zinc/58/17/79/573581779.db2.gz MNUPQQINKKDSQW-UHFFFAOYSA-N 0 0 186.210 1.666 10 30 ADEERN N#CC1(c2ccc3[nH]ccc3c2)COC1 259116703 573581849 /nfs/dbraw/zinc/58/18/49/573581849.db2.gz GXNRLCKRIJTOBS-UHFFFAOYSA-N 0 0 198.225 1.959 10 30 ADEERN O=CCCC(=O)NCCC(F)(F)F 308402108 573581944 /nfs/dbraw/zinc/58/19/44/573581944.db2.gz JDHVPFCWGRQGFP-UHFFFAOYSA-N 0 0 197.156 1.034 10 30 ADEERN C[S@@](=O)CCC(C)(C)C#N 83643522 573581995 /nfs/dbraw/zinc/58/19/95/573581995.db2.gz PCNWFFYPBXCADK-JTQLQIEISA-N 0 0 159.254 1.305 10 30 ADEERN COCc1c(C#N)c[nH]c1C(C)=O 259615226 573582034 /nfs/dbraw/zinc/58/20/34/573582034.db2.gz GKHQXSJAJRYYFC-UHFFFAOYSA-N 0 0 178.191 1.235 10 30 ADEERN CC(=O)C1=C[C@H](C)[C@H]1C 238441184 573582061 /nfs/dbraw/zinc/58/20/61/573582061.db2.gz PPGJKXFDDNMZAI-NTSWFWBYSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@H](C#N)N(C)CCC1CCOCC1 258805723 573582062 /nfs/dbraw/zinc/58/20/62/573582062.db2.gz NSNYRAHFBGRLOI-SNVBAGLBSA-N 0 0 196.294 1.647 10 30 ADEERN Cn1ccc(C=NNC(C)(C)C)c1 308403362 573582082 /nfs/dbraw/zinc/58/20/82/573582082.db2.gz JZPBRJKPEJBKNL-UHFFFAOYSA-N 0 0 179.267 1.747 10 30 ADEERN O=c1[nH]c2cccccc-2c1C=NO 308403990 573582105 /nfs/dbraw/zinc/58/21/05/573582105.db2.gz ZRPATXGIKWBSOX-UHFFFAOYSA-N 0 0 188.186 1.288 10 30 ADEERN Cc1cc(-c2c[nH]nc2C)[nH]c1C#N 259615171 573582125 /nfs/dbraw/zinc/58/21/25/573582125.db2.gz GJXLIKFKQKHRAT-UHFFFAOYSA-N 0 0 186.218 1.893 10 30 ADEERN C[C@H](C=O)C=C1CC1 238441143 573582183 /nfs/dbraw/zinc/58/21/83/573582183.db2.gz JUOXDSNSEPQOPK-LURJTMIESA-N 0 0 110.156 1.542 10 30 ADEERN C#CCCCOCCC 146083346 573582219 /nfs/dbraw/zinc/58/22/19/573582219.db2.gz YSAVBBGBLWMCLI-UHFFFAOYSA-N 0 0 126.199 1.826 10 30 ADEERN Cc1cc2c(cc1C(=O)C#N)OCO2 259114678 573582231 /nfs/dbraw/zinc/58/22/31/573582231.db2.gz IDQLULJHXMSHQO-UHFFFAOYSA-N 0 0 189.170 1.430 10 30 ADEERN C=C[C@](C)(O)/C=C/Br 238441514 573582234 /nfs/dbraw/zinc/58/22/34/573582234.db2.gz ABPCAIKOTQEHTD-OVCGOVNKSA-N 0 0 177.041 1.832 10 30 ADEERN C[C@H]1CCO[C@H](CCC=O)O1 144437801 573582249 /nfs/dbraw/zinc/58/22/49/573582249.db2.gz LHGICEYQCDXTBM-YUMQZZPRSA-N 0 0 158.197 1.117 10 30 ADEERN CCN(CCC#N)c1ncns1 83651337 573582263 /nfs/dbraw/zinc/58/22/63/573582263.db2.gz DSZYEYQEFWCZNC-UHFFFAOYSA-N 0 0 182.252 1.278 10 30 ADEERN C=CC[C@@H](CC)NC(=O)[C@H]1CCO1 308403441 573582273 /nfs/dbraw/zinc/58/22/73/573582273.db2.gz IHASVACPSOYEKS-RKDXNWHRSA-N 0 0 183.251 1.246 10 30 ADEERN CC(C)c1nc(C#N)nc2c1CCO2 259615318 573582304 /nfs/dbraw/zinc/58/23/04/573582304.db2.gz GLNUJIDPFYIRNO-UHFFFAOYSA-N 0 0 189.218 1.407 10 30 ADEERN C[S@@](=O)CCCC(C)(C)C#N 83643517 573582341 /nfs/dbraw/zinc/58/23/41/573582341.db2.gz VKCWTCNLLXPUSE-NSHDSACASA-N 0 0 173.281 1.695 10 30 ADEERN C=C1C(=O)N[C@@H](c2ccco2)[C@@H]1C 238441527 573582356 /nfs/dbraw/zinc/58/23/56/573582356.db2.gz QUWUPVIFBNUOCW-HZGVNTEJSA-N 0 0 177.203 1.643 10 30 ADEERN CN1CCC(F)(F)[C@H](C#N)C1 259519252 573582361 /nfs/dbraw/zinc/58/23/61/573582361.db2.gz ACNMLZXHTHKISG-ZCFIWIBFSA-N 0 0 160.167 1.097 10 30 ADEERN CCN(C(=O)C#N)c1ccccc1 258799063 573582425 /nfs/dbraw/zinc/58/24/25/573582425.db2.gz SNFMDMAINMGVNU-UHFFFAOYSA-N 0 0 174.203 1.563 10 30 ADEERN C[C@H](CC#N)N(C)c1ncns1 83651355 573582476 /nfs/dbraw/zinc/58/24/76/573582476.db2.gz JVAQJRQXQYBWOG-ZCFIWIBFSA-N 0 0 182.252 1.276 10 30 ADEERN CCCCCNC(=S)NN=CC#N 308403178 573582514 /nfs/dbraw/zinc/58/25/14/573582514.db2.gz IENGQDUKAKHLRO-UHFFFAOYSA-N 0 0 198.295 1.150 10 30 ADEERN N#CCc1cc(-c2ncco2)ns1 259519888 573582526 /nfs/dbraw/zinc/58/25/26/573582526.db2.gz XGIFZJJNFKAXKI-UHFFFAOYSA-N 0 0 191.215 1.864 10 30 ADEERN C[C@@H]1CCC2=CC(=O)CC[C@@]21C=O 238440808 573582577 /nfs/dbraw/zinc/58/25/77/573582577.db2.gz DDINPEBRKSPKHY-KCJUWKMLSA-N 0 0 178.231 1.891 10 30 ADEERN C#Cc1ccccc1[C@H](C)O 238441747 573583576 /nfs/dbraw/zinc/58/35/76/573583576.db2.gz OHEGHQZOXWIMHR-QMMMGPOBSA-N 0 0 146.189 1.721 10 30 ADEERN O=C(C#CN1CCCCC1)C1CCC1 259116389 573582697 /nfs/dbraw/zinc/58/26/97/573582697.db2.gz IJTLGDIZGUKCCK-UHFFFAOYSA-N 0 0 191.274 1.802 10 30 ADEERN CC(C)(C#N)C(=O)C1CC1 258807158 573582723 /nfs/dbraw/zinc/58/27/23/573582723.db2.gz SVNITDZMUXUIKT-UHFFFAOYSA-N 0 0 137.182 1.515 10 30 ADEERN CCC(=O)c1ccc(C#N)c(N)c1 307092707 573582730 /nfs/dbraw/zinc/58/27/30/573582730.db2.gz BJLGOVDIZHQNSE-UHFFFAOYSA-N 0 0 174.203 1.733 10 30 ADEERN Cn1ccnc1C=NOC1CCC1 308402972 573582817 /nfs/dbraw/zinc/58/28/17/573582817.db2.gz JSSZKPVULOKQIO-UHFFFAOYSA-N 0 0 179.223 1.323 10 30 ADEERN N#CCc1cnc(-c2cccnc2)nc1 259519117 573582820 /nfs/dbraw/zinc/58/28/20/573582820.db2.gz ASRQOGIKZYJRNV-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN CC[C@@H](CNC1=CC(=O)CC1)OC 308402975 573582825 /nfs/dbraw/zinc/58/28/25/573582825.db2.gz JTBCOSWRQIZZLG-JTQLQIEISA-N 0 0 183.251 1.248 10 30 ADEERN C#CCN(CC=C)C(=O)NCCCC 308639606 573582845 /nfs/dbraw/zinc/58/28/45/573582845.db2.gz CIPYNHFYDRZQNK-UHFFFAOYSA-N 0 0 194.278 1.617 10 30 ADEERN CCCc1cc(C)nc(CC#N)n1 259116128 573583540 /nfs/dbraw/zinc/58/35/40/573583540.db2.gz PAEKYAUZVJPASU-UHFFFAOYSA-N 0 0 175.235 1.804 10 30 ADEERN COc1ccc(C2(S)COC2)cc1 258806058 573582965 /nfs/dbraw/zinc/58/29/65/573582965.db2.gz XGLQDYXLYDOKRR-UHFFFAOYSA-N 0 0 196.271 1.851 10 30 ADEERN CC(=O)c1ccc([C@H]2CO2)cc1 144453886 573583110 /nfs/dbraw/zinc/58/31/10/573583110.db2.gz MVUMKTYBFLKRGT-SNVBAGLBSA-N 0 0 162.188 1.961 10 30 ADEERN CC(=O)O[C@@H]1C=CC[C@H](C=O)[C@@H]1C 238442775 573583167 /nfs/dbraw/zinc/58/31/67/573583167.db2.gz HKFCLORKTLJRHQ-FXBDTBDDSA-N 0 0 182.219 1.329 10 30 ADEERN O=CC#CCc1cccs1 258065937 573583552 /nfs/dbraw/zinc/58/35/52/573583552.db2.gz FADBVISTRZCILB-UHFFFAOYSA-N 0 0 150.202 1.493 10 30 ADEERN CC[C@H](C#N)OC(=O)c1ccon1 308403477 573583193 /nfs/dbraw/zinc/58/31/93/573583193.db2.gz IJDVVJFTOMTVTB-ZCFIWIBFSA-N 0 0 180.163 1.134 10 30 ADEERN CCc1csc(CC=O)n1 259114897 573583270 /nfs/dbraw/zinc/58/32/70/573583270.db2.gz BOPCGSYROPUKRD-UHFFFAOYSA-N 0 0 155.222 1.447 10 30 ADEERN C[C@H](C=O)[C@@H](O)C#Cc1ccsc1 238441677 573583299 /nfs/dbraw/zinc/58/32/99/573583299.db2.gz WULXHFGFNZELAQ-SCZZXKLOSA-N 0 0 194.255 1.296 10 30 ADEERN CC(C)c1nsc([C@H](C#N)CO)n1 83674957 573583323 /nfs/dbraw/zinc/58/33/23/573583323.db2.gz ZPTKSKAQAPGDNB-ZCFIWIBFSA-N 0 0 197.263 1.261 10 30 ADEERN CC[C@@H](C#N)OC(=O)c1ccon1 308403476 573583328 /nfs/dbraw/zinc/58/33/28/573583328.db2.gz IJDVVJFTOMTVTB-LURJTMIESA-N 0 0 180.163 1.134 10 30 ADEERN OCc1ccccc1OCC[C@@H]1CO1 308639611 573583411 /nfs/dbraw/zinc/58/34/11/573583411.db2.gz CIXNWQWTYOCLMG-SNVBAGLBSA-N 0 0 194.230 1.347 10 30 ADEERN CCc1nsc(CC#N)n1 83674936 573585106 /nfs/dbraw/zinc/58/51/06/573585106.db2.gz XQHOWEBOAUYSGF-UHFFFAOYSA-N 0 0 153.210 1.167 10 30 ADEERN O=C[C@H]1CCOc2c(F)cccc21 107411909 573585108 /nfs/dbraw/zinc/58/51/08/573585108.db2.gz DATQDDIBAUPEQP-SSDOTTSWSA-N 0 0 180.178 1.891 10 30 ADEERN C[C@H](C=O)[C@@H](O)c1ccc(F)cc1 238442030 573585109 /nfs/dbraw/zinc/58/51/09/573585109.db2.gz FSTTXKWFBCJBGC-GMSGAONNSA-N 0 0 182.194 1.694 10 30 ADEERN C#CCOc1ccc(C(C)=O)cn1 124696711 573584444 /nfs/dbraw/zinc/58/44/44/573584444.db2.gz YWQWSBITUDRXHX-UHFFFAOYSA-N 0 0 175.187 1.296 10 30 ADEERN C=CC[C@H](CC)NC(=O)[C@@H]1CCO1 308403440 573584524 /nfs/dbraw/zinc/58/45/24/573584524.db2.gz IHASVACPSOYEKS-IUCAKERBSA-N 0 0 183.251 1.246 10 30 ADEERN C#CC[C@@H](NN)c1ccc(CC)s1 126622454 573584566 /nfs/dbraw/zinc/58/45/66/573584566.db2.gz NVDWVZBUJMNVNC-SECBINFHSA-N 0 0 194.303 1.838 10 30 ADEERN N#C[C@H]1C[S@@](=O)CCC12CC2 259615457 573584635 /nfs/dbraw/zinc/58/46/35/573584635.db2.gz NAXSMDNAEQNRIM-CPCISQLKSA-N 0 0 169.249 1.059 10 30 ADEERN C[C@@H]1CCO[C@@H](CCC=O)O1 144437234 573585114 /nfs/dbraw/zinc/58/51/14/573585114.db2.gz LHGICEYQCDXTBM-HTQZYQBOSA-N 0 0 158.197 1.117 10 30 ADEERN N#C[C@@H]1C[S@@](=O)CCC12CC2 259615463 573584655 /nfs/dbraw/zinc/58/46/55/573584655.db2.gz NAXSMDNAEQNRIM-HQJQHLMTSA-N 0 0 169.249 1.059 10 30 ADEERN N#C[C@@H]1C[S@](=O)CCC12CC2 259615468 573584670 /nfs/dbraw/zinc/58/46/70/573584670.db2.gz NAXSMDNAEQNRIM-RDDDGLTNSA-N 0 0 169.249 1.059 10 30 ADEERN C[C@H](C=O)[C@@H](O)C#Cc1ccccc1 238441662 573584677 /nfs/dbraw/zinc/58/46/77/573584677.db2.gz GKZMCNCZCSSVEM-PWSUYJOCSA-N 0 0 188.226 1.234 10 30 ADEERN OCC#C[C@@H]1CCCCS1 258066009 573584713 /nfs/dbraw/zinc/58/47/13/573584713.db2.gz FBAHADRAZRGBCN-QMMMGPOBSA-N 0 0 156.250 1.268 10 30 ADEERN COc1sccc1[C@H](N)CC#N 238442102 573584727 /nfs/dbraw/zinc/58/47/27/573584727.db2.gz KZQGFVLGCWVYHO-SSDOTTSWSA-N 0 0 182.248 1.670 10 30 ADEERN C=CCC[C@H](O)[C@H](C)C=O 238441846 573584743 /nfs/dbraw/zinc/58/47/43/573584743.db2.gz WJGRUAIGRQVMOA-SFYZADRCSA-N 0 0 142.198 1.149 10 30 ADEERN O=C[C@H]1CCOc2ccc(F)cc21 107411922 573584785 /nfs/dbraw/zinc/58/47/85/573584785.db2.gz KHXPKJKDQAADPN-SSDOTTSWSA-N 0 0 180.178 1.891 10 30 ADEERN N#Cc1ccncc1N1CC=CC1 306421909 573584791 /nfs/dbraw/zinc/58/47/91/573584791.db2.gz FCAFTYZNDQQCNJ-UHFFFAOYSA-N 0 0 171.203 1.329 10 30 ADEERN COc1sccc1[C@@H](N)CC#N 238441891 573584792 /nfs/dbraw/zinc/58/47/92/573584792.db2.gz KZQGFVLGCWVYHO-ZETCQYMHSA-N 0 0 182.248 1.670 10 30 ADEERN CN=C(NC(C)(C)C)ON=C(C)C 144431282 573584801 /nfs/dbraw/zinc/58/48/01/573584801.db2.gz GZXQJHHRTNNFMV-UHFFFAOYSA-N 0 0 185.271 1.773 10 30 ADEERN Cc1ccc([C@H](O)[C@H](C)C=O)cc1 238441994 573584830 /nfs/dbraw/zinc/58/48/30/573584830.db2.gz ZOWFIHYOAIBLKP-MWLCHTKSSA-N 0 0 178.231 1.863 10 30 ADEERN O=C[C@@H]1CCOc2cc(F)ccc21 107411918 573584891 /nfs/dbraw/zinc/58/48/91/573584891.db2.gz IQZVMISUFASXGV-ZETCQYMHSA-N 0 0 180.178 1.891 10 30 ADEERN C#CCc1ccccc1[C@H](C)O 238441838 573584944 /nfs/dbraw/zinc/58/49/44/573584944.db2.gz CFPADHPUJRQLRJ-VIFPVBQESA-N 0 0 160.216 1.916 10 30 ADEERN CC[C@H](C)NC=C1C=CC=CC1=O 135829090 573584955 /nfs/dbraw/zinc/58/49/55/573584955.db2.gz ABPYAQYQRITSFG-WKMLFNHBSA-N 0 0 177.247 1.954 10 30 ADEERN O=C[C@@H]1CCOc2ccc(F)cc21 107411920 573584961 /nfs/dbraw/zinc/58/49/61/573584961.db2.gz KHXPKJKDQAADPN-ZETCQYMHSA-N 0 0 180.178 1.891 10 30 ADEERN Cn1cc(-c2cc[nH]c2)nc1CC#N 259520522 573585127 /nfs/dbraw/zinc/58/51/27/573585127.db2.gz SHWHHSBPRRJSAS-UHFFFAOYSA-N 0 0 186.218 1.481 10 30 ADEERN CC1=CC[C@@H]([C@H](C)C=O)CC1=O 238442187 573585059 /nfs/dbraw/zinc/58/50/59/573585059.db2.gz SLWMLANHUQGBMS-RKDXNWHRSA-N 0 0 166.220 1.747 10 30 ADEERN CC(C)[C@H](C#N)C1(C)COC1 258797283 573585169 /nfs/dbraw/zinc/58/51/69/573585169.db2.gz WPKFWMLSTICYRL-QMMMGPOBSA-N 0 0 153.225 1.819 10 30 ADEERN C[C@@H]1CCC=C2C(=O)C=C[C@@H](O)[C@@H]21 238442720 573585207 /nfs/dbraw/zinc/58/52/07/573585207.db2.gz VEPJYMZVLHBTJT-AVPPRXQKSA-N 0 0 178.231 1.459 10 30 ADEERN C[C@H](C=O)[C@@H]1CC1(C)C 238442169 573585225 /nfs/dbraw/zinc/58/52/25/573585225.db2.gz WBXFFFQOAGPAOH-RQJHMYQMSA-N 0 0 126.199 1.868 10 30 ADEERN COc1ccc(F)cc1N(C)CC=O 258803972 573585234 /nfs/dbraw/zinc/58/52/34/573585234.db2.gz DRKDOJHVWZBVMF-UHFFFAOYSA-N 0 0 197.209 1.469 10 30 ADEERN CC[C@](C)(C#N)CC(C)(CO)CO 308402030 573585246 /nfs/dbraw/zinc/58/52/46/573585246.db2.gz IZQABXQUGVEVEU-VIFPVBQESA-N 0 0 185.267 1.307 10 30 ADEERN C[C@H]1CC(=O)C(=O)[C@@H]1C 238442470 573585388 /nfs/dbraw/zinc/58/53/88/573585388.db2.gz IRTQMHXLIFIJCF-CRCLSJGQSA-N 0 0 126.155 1.283 10 30 ADEERN N#Cc1cc(-c2cocn2)no1 259516563 573585402 /nfs/dbraw/zinc/58/54/02/573585402.db2.gz RXBWJHCJYBPZBE-UHFFFAOYSA-N 0 0 161.120 1.201 10 30 ADEERN C#C[C@H](CC)OC(=O)/C=C/C1CC1 308404511 573586928 /nfs/dbraw/zinc/58/69/28/573586928.db2.gz IVZKIOOKJSPSFD-QROSGCPLSA-N 0 0 178.231 1.908 10 30 ADEERN N#C[C@H](CO)c1nc(C2CC2)ns1 83674949 573587045 /nfs/dbraw/zinc/58/70/45/573587045.db2.gz UKHFFWPHZONEKS-ZCFIWIBFSA-N 0 0 195.247 1.015 10 30 ADEERN C[C@@H]1CCC=C(CC=O)C1=O 238441963 573587062 /nfs/dbraw/zinc/58/70/62/573587062.db2.gz FBRPUCBJKXOPIK-SSDOTTSWSA-N 0 0 152.193 1.501 10 30 ADEERN C[C@H]1CC(=O)C(=O)[C@H]1C 238442475 573586529 /nfs/dbraw/zinc/58/65/29/573586529.db2.gz IRTQMHXLIFIJCF-WHFBIAKZSA-N 0 0 126.155 1.283 10 30 ADEERN N#Cc1ccc(C2OCCO2)s1 306430238 573586556 /nfs/dbraw/zinc/58/65/56/573586556.db2.gz SIMDXNUZVYKKFF-UHFFFAOYSA-N 0 0 181.216 1.665 10 30 ADEERN C#CC[C@](C)(O)c1cccc(N)c1 238441935 573586562 /nfs/dbraw/zinc/58/65/62/573586562.db2.gz NLVJUGUQKWLBOW-NSHDSACASA-N 0 0 175.231 1.500 10 30 ADEERN OCc1ccccc1OCC[C@H]1CO1 308639610 573586590 /nfs/dbraw/zinc/58/65/90/573586590.db2.gz CIXNWQWTYOCLMG-JTQLQIEISA-N 0 0 194.230 1.347 10 30 ADEERN CC(=O)CCCCn1cc(C#N)cn1 308638242 573586619 /nfs/dbraw/zinc/58/66/19/573586619.db2.gz BURKDPUJEUSSQA-UHFFFAOYSA-N 0 0 191.234 1.514 10 30 ADEERN Cc1cnc(-c2cc(C#N)no2)s1 259615475 573586630 /nfs/dbraw/zinc/58/66/30/573586630.db2.gz GXZLYUBSFZCAJT-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN CCSc1ccnc(C#N)n1 306429764 573586691 /nfs/dbraw/zinc/58/66/91/573586691.db2.gz GWINMRYXWRZBAJ-UHFFFAOYSA-N 0 0 165.221 1.460 10 30 ADEERN C#CCCONC(=O)c1cccs1 308405248 573586694 /nfs/dbraw/zinc/58/66/94/573586694.db2.gz LDTMSCOEKHOFRT-UHFFFAOYSA-N 0 0 195.243 1.433 10 30 ADEERN C=CC[C@]1([C@@H](C)O)C=CCCC1=O 238442080 573586716 /nfs/dbraw/zinc/58/67/16/573586716.db2.gz PWRJWESZWAWJIC-MWLCHTKSSA-N 0 0 180.247 1.849 10 30 ADEERN C=CCc1ccccc1CCO 238683627 573586734 /nfs/dbraw/zinc/58/67/34/573586734.db2.gz CNVQIYREUMLAAV-UHFFFAOYSA-N 0 0 162.232 1.950 10 30 ADEERN N#Cc1cc(-c2cnccn2)no1 259516579 573586804 /nfs/dbraw/zinc/58/68/04/573586804.db2.gz RXTNFHVOCDGVJM-UHFFFAOYSA-N 0 0 172.147 1.003 10 30 ADEERN CC(=O)C1=C(O)C=C[C@H](C)[C@@H]1C 238442725 573586863 /nfs/dbraw/zinc/58/68/63/573586863.db2.gz AQJCZHKCUGWCGU-MHYGZLNHSA-N 0 0 166.220 1.603 10 30 ADEERN C[C@H](C=O)[C@@H]1CCC[C@@H]1C#N 238442354 573586965 /nfs/dbraw/zinc/58/69/65/573586965.db2.gz GKKXLJQHJZHVDK-HLTSFMKQSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@H]1CCO[C@@H](CCC=O)O1 144437433 573586970 /nfs/dbraw/zinc/58/69/70/573586970.db2.gz LHGICEYQCDXTBM-JGVFFNPUSA-N 0 0 158.197 1.117 10 30 ADEERN CCc1nc(CC#N)[nH]c1C 258800678 573586971 /nfs/dbraw/zinc/58/69/71/573586971.db2.gz WWUBIRHJGODQTC-UHFFFAOYSA-N 0 0 149.197 1.347 10 30 ADEERN C=C[C@@H]1[C@H](C)[C@@H]1C(=O)N(C)C 238442603 573587024 /nfs/dbraw/zinc/58/70/24/573587024.db2.gz RPSAOXPNFCDJJW-RNJXMRFFSA-N 0 0 153.225 1.143 10 30 ADEERN C=C[C@](C)(O)c1cccccc1=O 238441594 573587104 /nfs/dbraw/zinc/58/71/04/573587104.db2.gz FIBZINRKXBKINT-NSHDSACASA-N 0 0 176.215 1.440 10 30 ADEERN CCCc1nsc([C@H](C#N)CO)n1 83674960 573588137 /nfs/dbraw/zinc/58/81/37/573588137.db2.gz XGEDYMILOWYXEX-ZCFIWIBFSA-N 0 0 197.263 1.090 10 30 ADEERN C#C[C@H](O)[C@H]1CCC=C[C@@H]1C 238443694 573588176 /nfs/dbraw/zinc/58/81/76/573588176.db2.gz XOXAEVHSOSCSLW-GUBZILKMSA-N 0 0 150.221 1.583 10 30 ADEERN C#CCN1CCC(C)(C)CCC1=O 83681503 573590315 /nfs/dbraw/zinc/59/03/15/573590315.db2.gz NPUQXNONZCBXPY-UHFFFAOYSA-N 0 0 179.263 1.658 10 30 ADEERN CC(C)[C@@H](C#N)C1(C)COC1 258797278 573588129 /nfs/dbraw/zinc/58/81/29/573588129.db2.gz WPKFWMLSTICYRL-MRVPVSSYSA-N 0 0 153.225 1.819 10 30 ADEERN CC[C@@H](C#N)[C@@H]1NCCc2nc[nH]c21 259615594 573588711 /nfs/dbraw/zinc/58/87/11/573588711.db2.gz GZBIUFHYBCVSNN-CBAPKCEASA-N 0 0 190.250 1.146 10 30 ADEERN C=CCON[C@H]1C[C@@H](OC)C12CCC2 308405068 573588346 /nfs/dbraw/zinc/58/83/46/573588346.db2.gz BFAUEKKDKPEPRU-VHSXEESVSA-N 0 0 197.278 1.651 10 30 ADEERN CCC(=O)c1cc(C#N)cc(C=O)c1 307096492 573588362 /nfs/dbraw/zinc/58/83/62/573588362.db2.gz DOYWTVVDBBWVRT-UHFFFAOYSA-N 0 0 187.198 1.963 10 30 ADEERN C#C[C@@H](CCC)NC(=S)NCC=C 308404593 573588722 /nfs/dbraw/zinc/58/87/22/573588722.db2.gz IZWKGGLMYGAULX-VIFPVBQESA-N 0 0 196.319 1.438 10 30 ADEERN COc1nc2c(ccn2C)cc1C#N 82391854 573588483 /nfs/dbraw/zinc/58/84/83/573588483.db2.gz GIPVAWQRTNDTJK-UHFFFAOYSA-N 0 0 187.202 1.454 10 30 ADEERN C[C@@H]1C(c2ccccc2)=NO[C@@H]1C=O 238442927 573588573 /nfs/dbraw/zinc/58/85/73/573588573.db2.gz HSFSURQVJUIAPA-WCBMZHEXSA-N 0 0 189.214 1.625 10 30 ADEERN C[C@@](O)(C#Cc1ccccc1)CCO 238443621 573588642 /nfs/dbraw/zinc/58/86/42/573588642.db2.gz NWFATNXICRTUBD-GFCCVEGCSA-N 0 0 190.242 1.172 10 30 ADEERN C=CCC[C@H](C(=O)OC)[C@@H](O)/C=C\C 308630995 573588660 /nfs/dbraw/zinc/58/86/60/573588660.db2.gz UJRLCIXTQAHIOE-XTKVZWQSSA-N 0 0 198.262 1.679 10 30 ADEERN C#CC[C@H](C)OC(=O)[C@@H](C)OCC 308404962 573588680 /nfs/dbraw/zinc/58/86/80/573588680.db2.gz JDBGHLJISMKBGD-DTWKUNHWSA-N 0 0 184.235 1.366 10 30 ADEERN C#C[C@H](CCC)NC(=S)NCC=C 308404592 573588701 /nfs/dbraw/zinc/58/87/01/573588701.db2.gz IZWKGGLMYGAULX-SECBINFHSA-N 0 0 196.319 1.438 10 30 ADEERN C[C@@]1(C#N)C=Cc2nccn2C1 238443052 573589718 /nfs/dbraw/zinc/58/97/18/573589718.db2.gz VVVCPGTVNUQXHQ-VIFPVBQESA-N 0 0 159.192 1.440 10 30 ADEERN C[C@H](C=O)[C@H](O)c1ccc(C#N)cc1 238443594 573589461 /nfs/dbraw/zinc/58/94/61/573589461.db2.gz 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1.459 10 30 ADEERN C=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)C=C 308631668 573591818 /nfs/dbraw/zinc/59/18/18/573591818.db2.gz VKPPWDUPVJCGJO-KUZKSGFYSA-N 0 0 198.306 1.989 10 30 ADEERN C#CC[C@H](O)c1ncc(Cl)s1 223170033 573591822 /nfs/dbraw/zinc/59/18/22/573591822.db2.gz DSBYJJAYPHASTM-YFKPBYRVSA-N 0 0 187.651 1.853 10 30 ADEERN C[C@H](C=O)[C@@H]1CCC2(OCCO2)[C@@H]1C 238442899 573591834 /nfs/dbraw/zinc/59/18/34/573591834.db2.gz RZJJGEVPXGPRHJ-BBBLOLIVSA-N 0 0 198.262 1.611 10 30 ADEERN N#CCC[C@@H]1CCCOC1 84233293 573591985 /nfs/dbraw/zinc/59/19/85/573591985.db2.gz BNVCZLXLABCUOS-MRVPVSSYSA-N 0 0 139.198 1.717 10 30 ADEERN C#CC[C@@](C)(OC(N)=O)C1CC1 238476063 573591894 /nfs/dbraw/zinc/59/18/94/573591894.db2.gz PGEMRMBJLMGKBK-SECBINFHSA-N 0 0 167.208 1.274 10 30 ADEERN CC(C)n1cc(OCC=O)cn1 258788877 573591915 /nfs/dbraw/zinc/59/19/15/573591915.db2.gz XOOYJKCKQJGGDK-UHFFFAOYSA-N 0 0 168.196 1.042 10 30 ADEERN C[C@H](C=O)[C@H](O)c1ccc(F)cc1 238443630 573591971 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573595865 /nfs/dbraw/zinc/59/58/65/573595865.db2.gz BRWVVMOQFUSABW-MRVPVSSYSA-N 0 0 193.221 1.948 10 30 ADEERN Cc1cccc2cc(C#N)c(N)n12 238455927 573595879 /nfs/dbraw/zinc/59/58/79/573595879.db2.gz PDXGFESVYLYRTH-UHFFFAOYSA-N 0 0 171.203 1.702 10 30 ADEERN ON=CC[C@@H](O)/C=C\c1ccccc1 308632305 573595957 /nfs/dbraw/zinc/59/59/57/573595957.db2.gz VVNPJRWHJMVLOL-ZHIGUKAJSA-N 0 0 191.230 1.911 10 30 ADEERN N#CCc1csc(-c2ncco2)n1 259526400 573596004 /nfs/dbraw/zinc/59/60/04/573596004.db2.gz BIRAZOWJJXUSGT-UHFFFAOYSA-N 0 0 191.215 1.864 10 30 ADEERN CN1CC[C@@H](C=O)c2ccc(F)cc21 107424287 573596019 /nfs/dbraw/zinc/59/60/19/573596019.db2.gz BRWVVMOQFUSABW-QMMMGPOBSA-N 0 0 193.221 1.948 10 30 ADEERN Cc1nc(C)c(CC#N)[nH]1 75524923 573596037 /nfs/dbraw/zinc/59/60/37/573596037.db2.gz IIDTYRHFMGWLOA-UHFFFAOYSA-N 0 0 135.170 1.093 10 30 ADEERN CC[C@@](C)(O)[C@H](C)C#N 75522613 573596050 /nfs/dbraw/zinc/59/60/50/573596050.db2.gz FBVTZQBQKHLPEN-RNFRBKRXSA-N 0 0 127.187 1.307 10 30 ADEERN 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COc1ccc(C)cc1[C@H]([NH3+])CS 259140375 573606245 /nfs/dbraw/zinc/60/62/45/573606245.db2.gz MIQZKKNFRILZOM-SECBINFHSA-N 0 0 197.303 1.933 10 30 ADEERN C[C@H]1CCCO/C=C/C1=O 238446631 573602850 /nfs/dbraw/zinc/60/28/50/573602850.db2.gz KDHXIYRZZAYVOY-KNIZRNDPSA-N 0 0 140.182 1.516 10 30 ADEERN C#Cc1cc2c(cc1[C@H](C)O)OCO2 238446125 573602858 /nfs/dbraw/zinc/60/28/58/573602858.db2.gz LCRXWHPODRAKML-ZETCQYMHSA-N 0 0 190.198 1.450 10 30 ADEERN COc1cccc(-n2ccc(C#N)n2)c1 259140996 573602870 /nfs/dbraw/zinc/60/28/70/573602870.db2.gz VQOSWIKYOGWZJE-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN C[C@@H](CC#N)NCc1ncccc1F 308647592 573602901 /nfs/dbraw/zinc/60/29/01/573602901.db2.gz ILMFNOZMGRIYOR-QMMMGPOBSA-N 0 0 193.225 1.612 10 30 ADEERN C[C@H](O)C[C@@H](C)CC#N 238446273 573602906 /nfs/dbraw/zinc/60/29/06/573602906.db2.gz REUUWVHKNDXLPB-BQBZGAKWSA-N 0 0 127.187 1.307 10 30 ADEERN Cc1ncc(-c2ccnc(C#N)c2)cn1 259524817 573602952 /nfs/dbraw/zinc/60/29/52/573602952.db2.gz BGKHHMCVSITBAQ-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN CC[C@H](O)C[C@@H](C#N)C(C)C 75542306 573603020 /nfs/dbraw/zinc/60/30/20/573603020.db2.gz PPPRTRVTINDKPY-IUCAKERBSA-N 0 0 155.241 1.943 10 30 ADEERN Cc1nc(C2CCCC2)c(C#N)n1O 259525535 573603010 /nfs/dbraw/zinc/60/30/10/573603010.db2.gz XTMLTHNISIYCDG-UHFFFAOYSA-N 0 0 191.234 1.958 10 30 ADEERN C=CCN[C@H](C)c1nc(C2CC2)no1 308647918 573603030 /nfs/dbraw/zinc/60/30/30/573603030.db2.gz IQZNBURSGFMCNK-SSDOTTSWSA-N 0 0 193.250 1.784 10 30 ADEERN C=CC[C@](C=C)(CC=O)C(=O)OCC 238282642 573603102 /nfs/dbraw/zinc/60/31/02/573603102.db2.gz UXMBOVMYDPVYGN-LLVKDONJSA-N 0 0 196.246 1.887 10 30 ADEERN CC#CCC(=O)[C@H]1CCOC1 83716003 573603189 /nfs/dbraw/zinc/60/31/89/573603189.db2.gz VCHVDUOHGGTAGD-QMMMGPOBSA-N 0 0 152.193 1.005 10 30 ADEERN C[C@H](O)CSCCCS 238445954 573603190 /nfs/dbraw/zinc/60/31/90/573603190.db2.gz CEPRONBAYSEALR-LURJTMIESA-N 0 0 166.311 1.420 10 30 ADEERN C[C@@]1(C2CCC2)OC[C@H](CC#N)O1 258818404 573603205 /nfs/dbraw/zinc/60/32/05/573603205.db2.gz RGYFWRHOQHPUGQ-VHSXEESVSA-N 0 0 181.235 1.832 10 30 ADEERN CC[C@@H](C)Oc1ccc(C#N)nn1 306663375 573603357 /nfs/dbraw/zinc/60/33/57/573603357.db2.gz VJTFNUJYZFBFCD-SSDOTTSWSA-N 0 0 177.207 1.526 10 30 ADEERN O=C[C@@H](O)[C@H]1CCCc2cccnc21 86735516 573603359 /nfs/dbraw/zinc/60/33/59/573603359.db2.gz FESIGCQNZIEXIL-NXEZZACHSA-N 0 0 191.230 1.061 10 30 ADEERN Cc1nc2c(c(=O)[nH]1)[C@@H](C#N)SC2 259526596 573603453 /nfs/dbraw/zinc/60/34/53/573603453.db2.gz BKIJTDUUXJIBAF-ZCFIWIBFSA-N 0 0 193.231 1.302 10 30 ADEERN C=CCCCCN[C@@H](C)C(=O)OC 393540822 573603463 /nfs/dbraw/zinc/60/34/63/573603463.db2.gz YAZNLOVYBNZJEQ-VIFPVBQESA-N 0 0 185.267 1.494 10 30 ADEERN Cc1c(CC#N)ncc2c1COC2 238446158 573603470 /nfs/dbraw/zinc/60/34/70/573603470.db2.gz QBZVTUFANSDQSL-UHFFFAOYSA-N 0 0 174.203 1.486 10 30 ADEERN Cc1nc(C)c(C2(C#N)COC2)s1 259140736 573603473 /nfs/dbraw/zinc/60/34/73/573603473.db2.gz CWSUZKKGLMCUFF-UHFFFAOYSA-N 0 0 194.259 1.552 10 30 ADEERN C=C[C@H](C(=C)C)[C@@H](C)O 238446322 573603537 /nfs/dbraw/zinc/60/35/37/573603537.db2.gz RDBHYQNFTXJKSU-HTQZYQBOSA-N 0 0 126.199 1.746 10 30 ADEERN CCCC[C@@H]1OCC[C@H]1C=O 75542746 573603584 /nfs/dbraw/zinc/60/35/84/573603584.db2.gz RYMOAIKJDNASOF-IUCAKERBSA-N 0 0 156.225 1.781 10 30 ADEERN CC(C)Cc1nc(N)cc(C#N)n1 259123898 573603659 /nfs/dbraw/zinc/60/36/59/573603659.db2.gz DMAYFRZBWSJTET-UHFFFAOYSA-N 0 0 176.223 1.129 10 30 ADEERN CC[C@H]1C[C@H]1Nc1cc(C#N)cnn1 306664335 573603713 /nfs/dbraw/zinc/60/37/13/573603713.db2.gz WVLKZWXGDAOMRY-DTWKUNHWSA-N 0 0 188.234 1.559 10 30 ADEERN C[C@@]1(C2CCC2)OC[C@@H](CC#N)O1 258818389 573603724 /nfs/dbraw/zinc/60/37/24/573603724.db2.gz RGYFWRHOQHPUGQ-NXEZZACHSA-N 0 0 181.235 1.832 10 30 ADEERN Cc1cc(C(=O)[O-])cc(C#N)c1C[NH3+] 306669188 573603744 /nfs/dbraw/zinc/60/37/44/573603744.db2.gz AXEGMWVNQDYUEG-UHFFFAOYSA-N 0 0 190.202 1.024 10 30 ADEERN C=C(C)C[C@@H](CC#N)[C@@H](C)O 238446466 573603763 /nfs/dbraw/zinc/60/37/63/573603763.db2.gz PLMKKIHFCFJEID-RKDXNWHRSA-N 0 0 153.225 1.863 10 30 ADEERN C[C@H]1C(=O)CCC[C@@H]1CC#N 75539204 573603840 /nfs/dbraw/zinc/60/38/40/573603840.db2.gz LHGYUOJPSCPQOX-HTQZYQBOSA-N 0 0 151.209 1.905 10 30 ADEERN C[C@@H](C=O)CC#CC1(O)CCCC1 238446016 573603899 /nfs/dbraw/zinc/60/38/99/573603899.db2.gz OTRVZZTWXOBUPH-SNVBAGLBSA-N 0 0 180.247 1.520 10 30 ADEERN C#CC(=O)[C@@H]1CC=C[C@H](C)C1 238446371 573603942 /nfs/dbraw/zinc/60/39/42/573603942.db2.gz KCTSKBUULAOODK-DTWKUNHWSA-N 0 0 148.205 1.791 10 30 ADEERN C[C@H]1C=CNC(=S)[C@@H]1C#N 238446054 573603948 /nfs/dbraw/zinc/60/39/48/573603948.db2.gz JWNKTLLQBQFNLO-NTSWFWBYSA-N 0 0 152.222 1.207 10 30 ADEERN CC(=O)O[C@@H](C)CCCC#N 75542087 573603952 /nfs/dbraw/zinc/60/39/52/573603952.db2.gz AFNKOVDFGRDERA-ZETCQYMHSA-N 0 0 155.197 1.632 10 30 ADEERN Cc1cc(C)c(CCC=O)[nH]1 75539242 573604020 /nfs/dbraw/zinc/60/40/20/573604020.db2.gz BSQKYUQTLBMTFV-UHFFFAOYSA-N 0 0 151.209 1.763 10 30 ADEERN Cc1ncc([C@H]2C[C@@H](C#N)CCN2)o1 259524673 573604034 /nfs/dbraw/zinc/60/40/34/573604034.db2.gz BDBNHQBLMULCRM-DTWKUNHWSA-N 0 0 191.234 1.547 10 30 ADEERN CCO[C@H](C)OC(C)(C)C#CCO 238281139 573604054 /nfs/dbraw/zinc/60/40/54/573604054.db2.gz RDRCPMYOKZQMAH-VIFPVBQESA-N 0 0 186.251 1.160 10 30 ADEERN Cc1nc(C=O)c(C#N)s1 259525732 573604069 /nfs/dbraw/zinc/60/40/69/573604069.db2.gz XYEVWGCDVRJBNX-UHFFFAOYSA-N 0 0 152.178 1.136 10 30 ADEERN C[C@@]1(CC=O)CCCCC1=O 75541541 573604094 /nfs/dbraw/zinc/60/40/94/573604094.db2.gz PXTAGMOSRNHMBX-VIFPVBQESA-N 0 0 154.209 1.725 10 30 ADEERN Cc1nc2c(c(=O)[nH]1)[C@H](C#N)SC2 259526593 573604104 /nfs/dbraw/zinc/60/41/04/573604104.db2.gz BKIJTDUUXJIBAF-LURJTMIESA-N 0 0 193.231 1.302 10 30 ADEERN C[C@H]1CCC[C@@H](C)/C(=N/O)N1 238447237 573604120 /nfs/dbraw/zinc/60/41/20/573604120.db2.gz MQQUJKQYDQWWEJ-RQJHMYQMSA-N 0 0 156.229 1.572 10 30 ADEERN C=CCSc1ccnc(NCC)n1 393540823 573604128 /nfs/dbraw/zinc/60/41/28/573604128.db2.gz YBAYSTFFUXJXFV-UHFFFAOYSA-N 0 0 195.291 1.608 10 30 ADEERN CC1(C)OC[C@@H](C#N)[C@H]1C#N 75538767 573604148 /nfs/dbraw/zinc/60/41/48/573604148.db2.gz VLWYIVALEYXTCH-RNFRBKRXSA-N 0 0 150.181 1.075 10 30 ADEERN CC[C@]1(C=O)CCCCC1=O 75541068 573604154 /nfs/dbraw/zinc/60/41/54/573604154.db2.gz ZLRZBEHKJMVKTP-SECBINFHSA-N 0 0 154.209 1.725 10 30 ADEERN C=C(C)C[C@H](C)CC#CCO 238446082 573604178 /nfs/dbraw/zinc/60/41/78/573604178.db2.gz YWPJYWPJGIQFLP-SNVBAGLBSA-N 0 0 152.237 1.975 10 30 ADEERN C[C@H](O)c1cc2c(o1)C(=O)C=CC2=O 238446199 573604221 /nfs/dbraw/zinc/60/42/21/573604221.db2.gz LSTAGEJPWDNRNG-YFKPBYRVSA-N 0 0 192.170 1.268 10 30 ADEERN C#C[C@H]1CCN(C(=O)c2ccccc2)C1 308814371 573604236 /nfs/dbraw/zinc/60/42/36/573604236.db2.gz ICUUVMJNUSVKMP-NSHDSACASA-N 0 0 199.253 1.782 10 30 ADEERN Cc1ncc([C@@H]2C[C@H](C#N)CCN2)o1 259524671 573604387 /nfs/dbraw/zinc/60/43/87/573604387.db2.gz BDBNHQBLMULCRM-BDAKNGLRSA-N 0 0 191.234 1.547 10 30 ADEERN C[C@H]1CC(=O)[C@H](C)C[C@H]1C#N 238457685 573604436 /nfs/dbraw/zinc/60/44/36/573604436.db2.gz BQYOIEXOLASQNN-RNJXMRFFSA-N 0 0 151.209 1.761 10 30 ADEERN CC(=O)/C=C/[C@H](C)C[C@H](C)O 238446656 573604445 /nfs/dbraw/zinc/60/44/45/573604445.db2.gz MMMDUOLRADKHGR-OIAKKESJSA-N 0 0 156.225 1.539 10 30 ADEERN C[C@@H]1C[C@H](C#N)[N-]C(=S)S1 238446278 573604455 /nfs/dbraw/zinc/60/44/55/573604455.db2.gz CJNYDNUPGSJWNQ-RFZPGFLSSA-N 0 0 172.278 1.278 10 30 ADEERN C=C[C@@H](CC(C)=O)[C@@H](C)O 238446499 573604467 /nfs/dbraw/zinc/60/44/67/573604467.db2.gz AMPLWYXOERWAMK-SFYZADRCSA-N 0 0 142.198 1.149 10 30 ADEERN C[C@H](O)C[C@H](C#N)Nc1ccccc1 238447180 573604494 /nfs/dbraw/zinc/60/44/94/573604494.db2.gz TVDGWGFCERSTOD-GXSJLCMTSA-N 0 0 190.246 1.762 10 30 ADEERN Cc1coc([C@H]2C[C@H](C#N)CCN2)n1 259526546 573604518 /nfs/dbraw/zinc/60/45/18/573604518.db2.gz BKAUQGWQILFYSN-RKDXNWHRSA-N 0 0 191.234 1.547 10 30 ADEERN CC1(C)C(=O)CCC[C@H]1C=O 75541133 573604571 /nfs/dbraw/zinc/60/45/71/573604571.db2.gz XPXZZCQXXVWYLY-ZETCQYMHSA-N 0 0 154.209 1.581 10 30 ADEERN O=C(c1c[nH]c2ccccc12)[C@H]1CO1 259140358 573604591 /nfs/dbraw/zinc/60/45/91/573604591.db2.gz JUYNVXDOCUTWBU-SNVBAGLBSA-N 0 0 187.198 1.749 10 30 ADEERN C[C@@](Cl)(C#N)CCC=O 75537698 573604601 /nfs/dbraw/zinc/60/46/01/573604601.db2.gz RWADGINRAMHXIH-LURJTMIESA-N 0 0 145.589 1.487 10 30 ADEERN CC(=O)Cc1cccc(C#N)c1C=O 306662409 573606274 /nfs/dbraw/zinc/60/62/74/573606274.db2.gz TYKICHSKNXKQII-UHFFFAOYSA-N 0 0 187.198 1.502 10 30 ADEERN C=C1C(=O)N[C@@H](c2ccco2)[C@H]1C 238446738 573604699 /nfs/dbraw/zinc/60/46/99/573604699.db2.gz QUWUPVIFBNUOCW-IMTBSYHQSA-N 0 0 177.203 1.643 10 30 ADEERN CC(=O)OC/C=C\CCC=O 215504234 573604757 /nfs/dbraw/zinc/60/47/57/573604757.db2.gz DMZJXEDMQWNDFB-HYXAFXHYSA-N 0 0 156.181 1.085 10 30 ADEERN CC(=O)[C@@H]1CCC[C@H](C)[C@@H]1C=O 238446993 573604805 /nfs/dbraw/zinc/60/48/05/573604805.db2.gz FRZGWYDJSQUBTP-HGNGGELXSA-N 0 0 168.236 1.827 10 30 ADEERN N#CC[C@@H]1CO[C@H]([C@@H]2CCCCO2)O1 258818663 573604809 /nfs/dbraw/zinc/60/48/09/573604809.db2.gz RHRAUHQEWFRHJO-UTLUCORTSA-N 0 0 197.234 1.211 10 30 ADEERN Cc1cc(C#N)cc2c1OCC2 258066876 573604810 /nfs/dbraw/zinc/60/48/10/573604810.db2.gz UABHOCRULMWHTK-UHFFFAOYSA-N 0 0 159.188 1.802 10 30 ADEERN C[C@]1(CC=O)CCCCC1=O 75541538 573604871 /nfs/dbraw/zinc/60/48/71/573604871.db2.gz PXTAGMOSRNHMBX-SECBINFHSA-N 0 0 154.209 1.725 10 30 ADEERN O=C(c1c[nH]c2ccccc12)[C@@H]1CO1 259140354 573604877 /nfs/dbraw/zinc/60/48/77/573604877.db2.gz JUYNVXDOCUTWBU-JTQLQIEISA-N 0 0 187.198 1.749 10 30 ADEERN CC[C@H](C#N)C(=O)[C@@H]1CCO[C@@H]1C 86757963 573604878 /nfs/dbraw/zinc/60/48/78/573604878.db2.gz HMNLHUPVCFNURS-IWSPIJDZSA-N 0 0 181.235 1.530 10 30 ADEERN COCc1nc2c([nH]1)C[C@@H](C#N)CC2 259524795 573604893 /nfs/dbraw/zinc/60/48/93/573604893.db2.gz BFYQZWRQBHCBTG-ZETCQYMHSA-N 0 0 191.234 1.185 10 30 ADEERN C=C=CC(C)(C)C=NO 393540663 573604964 /nfs/dbraw/zinc/60/49/64/573604964.db2.gz FWZMAPGEWQQUQZ-UHFFFAOYSA-N 0 0 125.171 1.814 10 30 ADEERN COc1ccc(C(=O)C#N)cc1C 259140809 573605004 /nfs/dbraw/zinc/60/50/04/573605004.db2.gz KENUHSYDLSORPJ-UHFFFAOYSA-N 0 0 175.187 1.710 10 30 ADEERN C=C[C@H]1CCN=N1 147427171 573605011 /nfs/dbraw/zinc/60/50/11/573605011.db2.gz CDXTZRWTZNBCJE-YFKPBYRVSA-N 0 0 96.133 1.397 10 30 ADEERN C=CCO[C@H]1C[C@H](C)CC1=O 238446376 573605033 /nfs/dbraw/zinc/60/50/33/573605033.db2.gz VOSJPCRNOYUJRO-APPZFPTMSA-N 0 0 154.209 1.557 10 30 ADEERN C=CCCCCN[C@H](C)C(=O)OC 393540821 573605107 /nfs/dbraw/zinc/60/51/07/573605107.db2.gz YAZNLOVYBNZJEQ-SECBINFHSA-N 0 0 185.267 1.494 10 30 ADEERN N#Cc1ccc2[nH]cnc2c1C=O 306666176 573605120 /nfs/dbraw/zinc/60/51/20/573605120.db2.gz ZDRJULKIJBDDLQ-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 ADEERN C[C@@H]1C(=O)CCC[C@H]1CC#N 75539199 573605128 /nfs/dbraw/zinc/60/51/28/573605128.db2.gz LHGYUOJPSCPQOX-YUMQZZPRSA-N 0 0 151.209 1.905 10 30 ADEERN N#C[C@H]1Cc2c(N)ccc(Cl)c2O1 259525634 573605140 /nfs/dbraw/zinc/60/51/40/573605140.db2.gz XWDQQNGAGHQCHD-RXMQYKEDSA-N 0 0 194.621 1.749 10 30 ADEERN CC(C)[C@H](C#N)C(=O)[C@H]1CCO[C@@H]1C 86757974 573605194 /nfs/dbraw/zinc/60/51/94/573605194.db2.gz NDVRRPYPUUYKNL-UTLUCORTSA-N 0 0 195.262 1.776 10 30 ADEERN N#CCc1csc([C@H]2CCOC2)n1 83718266 573605212 /nfs/dbraw/zinc/60/52/12/573605212.db2.gz OBRODMFMDRRLOY-ZETCQYMHSA-N 0 0 194.259 1.713 10 30 ADEERN Cc1nc2n(c1C#N)CCCS2 82397009 573605216 /nfs/dbraw/zinc/60/52/16/573605216.db2.gz VKHXPAVIKHYNPO-UHFFFAOYSA-N 0 0 179.248 1.559 10 30 ADEERN N#Cc1cncc(-n2cccn2)c1 259616293 573605241 /nfs/dbraw/zinc/60/52/41/573605241.db2.gz HOFNRHTWHXEYQF-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN N#Cc1cnc2[nH]ccc2c1 306665982 573605245 /nfs/dbraw/zinc/60/52/45/573605245.db2.gz YVNWKSMKKYEZQC-UHFFFAOYSA-N 0 0 143.149 1.212 10 30 ADEERN Cc1nc(-c2ncc(C#N)o2)cs1 259524767 573605265 /nfs/dbraw/zinc/60/52/65/573605265.db2.gz BFAMREPXKZRQOQ-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN CCSc1ccc(C#N)nn1 306662187 573605283 /nfs/dbraw/zinc/60/52/83/573605283.db2.gz SWLIZEBDPKWDDV-UHFFFAOYSA-N 0 0 165.221 1.460 10 30 ADEERN C[C@H](CC#N)NCc1ncccc1F 308647591 573605373 /nfs/dbraw/zinc/60/53/73/573605373.db2.gz ILMFNOZMGRIYOR-MRVPVSSYSA-N 0 0 193.225 1.612 10 30 ADEERN CC1=C(C)[C@H](CC=O)CC1=O 75539495 573605399 /nfs/dbraw/zinc/60/53/99/573605399.db2.gz QMAKUHMEFFGQMK-MRVPVSSYSA-N 0 0 152.193 1.501 10 30 ADEERN CC(=O)/C=C/[C@H]1[C@@H](C(C)=O)[C@@H]1C 238447241 573605428 /nfs/dbraw/zinc/60/54/28/573605428.db2.gz ADNDAPRXIIPWCD-WEOFGHJXSA-N 0 0 166.220 1.603 10 30 ADEERN C[C@@]12CC[C@@H]1C=CC(=O)C2 238446958 573605436 /nfs/dbraw/zinc/60/54/36/573605436.db2.gz CDBBEHBVACKRGP-CBAPKCEASA-N 0 0 136.194 1.932 10 30 ADEERN C=C[C@@H]1CCN=N1 147426937 573605472 /nfs/dbraw/zinc/60/54/72/573605472.db2.gz CDXTZRWTZNBCJE-RXMQYKEDSA-N 0 0 96.133 1.397 10 30 ADEERN C[C@H]1CC[C@H]2CC(=O)C=C12 238446526 573605524 /nfs/dbraw/zinc/60/55/24/573605524.db2.gz AHRHLCUCVLKROS-BQBZGAKWSA-N 0 0 136.194 1.932 10 30 ADEERN C[C@]1(C2CCC2)OC[C@@H](CC#N)O1 258818412 573605538 /nfs/dbraw/zinc/60/55/38/573605538.db2.gz RGYFWRHOQHPUGQ-ZJUUUORDSA-N 0 0 181.235 1.832 10 30 ADEERN Cc1nc(C#N)c2c(n1)CCC2 259527874 573605548 /nfs/dbraw/zinc/60/55/48/573605548.db2.gz RHBFACCTIRTRAA-UHFFFAOYSA-N 0 0 159.192 1.145 10 30 ADEERN Cc1c(CC#N)ncc(N)c1C(F)F 238446103 573605585 /nfs/dbraw/zinc/60/55/85/573605585.db2.gz VFDLTEYOUJHLOD-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN N#C[C@@H]1Cc2c(N)ccc(Cl)c2O1 259525637 573605589 /nfs/dbraw/zinc/60/55/89/573605589.db2.gz XWDQQNGAGHQCHD-YFKPBYRVSA-N 0 0 194.621 1.749 10 30 ADEERN N#CC1(CNc2ccccn2)COC1 259123423 573605645 /nfs/dbraw/zinc/60/56/45/573605645.db2.gz YOHSEGLKJKAOPP-UHFFFAOYSA-N 0 0 189.218 1.034 10 30 ADEERN N#Cc1oncc1-c1ccncc1 259527687 573605648 /nfs/dbraw/zinc/60/56/48/573605648.db2.gz YFCDSFYYPFWERF-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN C#C[C@@H]1CCN(C(=O)c2ccccc2)C1 308814370 573605675 /nfs/dbraw/zinc/60/56/75/573605675.db2.gz ICUUVMJNUSVKMP-LLVKDONJSA-N 0 0 199.253 1.782 10 30 ADEERN Cc1[nH]c(C)c(C#N)c1C#N 75537565 573605691 /nfs/dbraw/zinc/60/56/91/573605691.db2.gz GZAOURVTPQSKMQ-UHFFFAOYSA-N 0 0 145.165 1.375 10 30 ADEERN C#C[C@H](O)C[C@@H](C)SC(C)=O 238446783 573605730 /nfs/dbraw/zinc/60/57/30/573605730.db2.gz XPTFDFZHEKAEGI-SVRRBLITSA-N 0 0 172.249 1.039 10 30 ADEERN CCn1ccnc1CC1=CC(=O)CC1 86753809 573605760 /nfs/dbraw/zinc/60/57/60/573605760.db2.gz QTMJBNYYHOBPTL-UHFFFAOYSA-N 0 0 190.246 1.735 10 30 ADEERN C[C@H]1C=CNC(=S)[C@H]1C#N 238446066 573605786 /nfs/dbraw/zinc/60/57/86/573605786.db2.gz JWNKTLLQBQFNLO-WDSKDSINSA-N 0 0 152.222 1.207 10 30 ADEERN CC1=C[C@](C)(C=O)CCC1=O 75539540 573605851 /nfs/dbraw/zinc/60/58/51/573605851.db2.gz NTCIVDJMDXLWJT-SECBINFHSA-N 0 0 152.193 1.501 10 30 ADEERN CC(C)c1nccnc1C#N 75537940 573605882 /nfs/dbraw/zinc/60/58/82/573605882.db2.gz DLUFIIFDPRTWRA-UHFFFAOYSA-N 0 0 147.181 1.472 10 30 ADEERN N#CC[C@@H]1CO[C@@H]([C@H]2CCCCO2)O1 258818657 573605932 /nfs/dbraw/zinc/60/59/32/573605932.db2.gz RHRAUHQEWFRHJO-OPRDCNLKSA-N 0 0 197.234 1.211 10 30 ADEERN [NH3+][C@@H](CS)c1cc(F)ccc1F 259124898 573605948 /nfs/dbraw/zinc/60/59/48/573605948.db2.gz LJETYAYNPNFZSO-QMMMGPOBSA-N 0 0 189.230 1.894 10 30 ADEERN CC[C@@H](O)C[C@H](C#N)C(C)C 75542312 573605972 /nfs/dbraw/zinc/60/59/72/573605972.db2.gz PPPRTRVTINDKPY-RKDXNWHRSA-N 0 0 155.241 1.943 10 30 ADEERN CC#CCC(=O)[C@@H]1CCOC1 83716001 573606030 /nfs/dbraw/zinc/60/60/30/573606030.db2.gz VCHVDUOHGGTAGD-MRVPVSSYSA-N 0 0 152.193 1.005 10 30 ADEERN CCCC[C@@H]1OCC[C@@H]1C=O 75542748 573606043 /nfs/dbraw/zinc/60/60/43/573606043.db2.gz RYMOAIKJDNASOF-BDAKNGLRSA-N 0 0 156.225 1.781 10 30 ADEERN C[C@H]1C=COC2=C1C(=O)CC2 238446092 573606324 /nfs/dbraw/zinc/60/63/24/573606324.db2.gz BYCQGPUTVSKEIY-LURJTMIESA-N 0 0 150.177 1.783 10 30 ADEERN CCn1c(CC=O)nc2ccccc21 86755522 573606179 /nfs/dbraw/zinc/60/61/79/573606179.db2.gz XHEIYIHGJVFPDA-UHFFFAOYSA-N 0 0 188.230 1.798 10 30 ADEERN CC1=CC(=O)[C@H](CC=O)CC1 75539480 573606180 /nfs/dbraw/zinc/60/61/80/573606180.db2.gz DSKMZKWQTMRHSA-QMMMGPOBSA-N 0 0 152.193 1.501 10 30 ADEERN N#CC1(c2cnc(C3CC3)o2)COC1 259524819 573606194 /nfs/dbraw/zinc/60/61/94/573606194.db2.gz BGNJPPYDRXPCBB-UHFFFAOYSA-N 0 0 190.202 1.344 10 30 ADEERN CC1(C2(C#N)CC2)COC1 258820812 573606414 /nfs/dbraw/zinc/60/64/14/573606414.db2.gz YTURTMZJNZTZNG-UHFFFAOYSA-N 0 0 137.182 1.327 10 30 ADEERN C[C@@]12CC[C@@H](O)C1=CC(=O)C2 238446332 573606426 /nfs/dbraw/zinc/60/64/26/573606426.db2.gz IJLSWRBITQOELR-BDAKNGLRSA-N 0 0 152.193 1.047 10 30 ADEERN O=C[C@]12CCCC[C@@H]1CCC2=O 75547324 573608668 /nfs/dbraw/zinc/60/86/68/573608668.db2.gz PPQXVXUBYJVRNE-PSASIEDQSA-N 0 0 166.220 1.725 10 30 ADEERN Cc1c(C=O)c(C)n(O)c1C#N 82404398 573607756 /nfs/dbraw/zinc/60/77/56/573607756.db2.gz AOGRMSCWUWOKJI-UHFFFAOYSA-N 0 0 164.164 1.026 10 30 ADEERN C[C@H](C#N)c1ccnc(=S)[nH]1 259616374 573608598 /nfs/dbraw/zinc/60/85/98/573608598.db2.gz HPAIACQWKIUZDK-RXMQYKEDSA-N 0 0 165.221 1.392 10 30 ADEERN CC1=C[C@](C)(C=O)C[C@H](C)C1=O 75547399 573608599 /nfs/dbraw/zinc/60/85/99/573608599.db2.gz HHBNKIOPMXZMPA-WPRPVWTQSA-N 0 0 166.220 1.747 10 30 ADEERN C[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)C(C)(C)O 83728012 573608611 /nfs/dbraw/zinc/60/86/11/573608611.db2.gz VAZFZHLFURMDAF-IVZWLZJFSA-N 0 0 196.294 1.428 10 30 ADEERN CC[C@H](C)[C@]1(C#N)CCNC1=O 75547486 573608927 /nfs/dbraw/zinc/60/89/27/573608927.db2.gz QCSJZNVMGJKIJY-IONNQARKSA-N 0 0 166.224 1.062 10 30 ADEERN O=C(c1ccc2c(c1)CCC2)[C@@H]1CO1 259129862 573608643 /nfs/dbraw/zinc/60/86/43/573608643.db2.gz JGIFIOYSVHTENY-NSHDSACASA-N 0 0 188.226 1.757 10 30 ADEERN COc1ccc(OC)c([C@H](N)S)c1 259527485 573607510 /nfs/dbraw/zinc/60/75/10/573607510.db2.gz SNSFLCSPJLHAMA-SECBINFHSA-N 0 0 199.275 1.591 10 30 ADEERN CC1=C[C@@](C)(C=O)C[C@H](C)C1=O 75547403 573607574 /nfs/dbraw/zinc/60/75/74/573607574.db2.gz HHBNKIOPMXZMPA-WCBMZHEXSA-N 0 0 166.220 1.747 10 30 ADEERN C[C@@H]1CC[C@@H](O)[C@H](C#N)C1 259528309 573607577 /nfs/dbraw/zinc/60/75/77/573607577.db2.gz DZUXICDGYXZOOM-GJMOJQLCSA-N 0 0 139.198 1.307 10 30 ADEERN CCN(CC)SCCC#N 75543886 573607581 /nfs/dbraw/zinc/60/75/81/573607581.db2.gz PIFZCCQTJXITTJ-UHFFFAOYSA-N 0 0 158.270 1.890 10 30 ADEERN COc1ccc(OC)c([C@@H](N)S)c1 259527486 573607596 /nfs/dbraw/zinc/60/75/96/573607596.db2.gz SNSFLCSPJLHAMA-VIFPVBQESA-N 0 0 199.275 1.591 10 30 ADEERN C[C@H](CC=O)C(F)F 257837179 573607660 /nfs/dbraw/zinc/60/76/60/573607660.db2.gz MLKDXSIPCRNLIY-SCSAIBSYSA-N 0 0 122.114 1.477 10 30 ADEERN C#CCC(=O)[C@H]1CCCOC1 83720587 573607718 /nfs/dbraw/zinc/60/77/18/573607718.db2.gz ISPANSRQPRTIRF-QMMMGPOBSA-N 0 0 152.193 1.005 10 30 ADEERN C[C@@H]1CC[C@@H](O)[C@@H](C#N)C1 259528305 573608679 /nfs/dbraw/zinc/60/86/79/573608679.db2.gz DZUXICDGYXZOOM-BWZBUEFSSA-N 0 0 139.198 1.307 10 30 ADEERN C=C1[C@@H](C[C@H](C)O)C1(C)C 238447714 573608680 /nfs/dbraw/zinc/60/86/80/573608680.db2.gz BSJWEZYEZWZLFI-POYBYMJQSA-N 0 0 140.226 1.970 10 30 ADEERN N#Cc1cccc2c1ccn2CC=O 236417974 573607855 /nfs/dbraw/zinc/60/78/55/573607855.db2.gz CDWJEJCVSOISBT-UHFFFAOYSA-N 0 0 184.198 1.712 10 30 ADEERN CC[C@@H](C)[C@@]1(C#N)CCNC1=O 75547488 573607861 /nfs/dbraw/zinc/60/78/61/573607861.db2.gz QCSJZNVMGJKIJY-APPZFPTMSA-N 0 0 166.224 1.062 10 30 ADEERN CC1=CC[C@@H]2OC=C[C@@]2(C=O)C1 75546183 573607944 /nfs/dbraw/zinc/60/79/44/573607944.db2.gz SGYPLEQKFZWLNT-UWVGGRQHSA-N 0 0 164.204 1.824 10 30 ADEERN Cc1cc(N)cc([C@@H](N)CC#N)c1 238448288 573607954 /nfs/dbraw/zinc/60/79/54/573607954.db2.gz FMPQKWCMGBISLA-JTQLQIEISA-N 0 0 175.235 1.491 10 30 ADEERN N#CCc1nccc(-c2ccncc2)n1 259131352 573608077 /nfs/dbraw/zinc/60/80/77/573608077.db2.gz QGDMDJABNBJDAD-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN C#C[C@@H](O)c1ccc(OC)c(O)c1 142772952 573608126 /nfs/dbraw/zinc/60/81/26/573608126.db2.gz HXBLAUNKOYPVCA-MRVPVSSYSA-N 0 0 178.187 1.067 10 30 ADEERN Cc1n[nH]c(C)c1CC(=O)CCC#N 259528240 573608149 /nfs/dbraw/zinc/60/81/49/573608149.db2.gz BNKMOAUMIXDAIC-UHFFFAOYSA-N 0 0 191.234 1.442 10 30 ADEERN CC(C)n1cccc1/C=N/O 96336303 573608188 /nfs/dbraw/zinc/60/81/88/573608188.db2.gz VVHTZKLJRLMKFM-RMKNXTFCSA-N 0 0 152.197 1.877 10 30 ADEERN CC=C(C=O)C(=O)CN1CCCCC1 78132517 573608213 /nfs/dbraw/zinc/60/82/13/573608213.db2.gz BDXGRHPPKYNFBV-JTQLQIEISA-N 0 0 195.262 1.043 10 30 ADEERN CC#CCC(=O)C1CCOCC1 83719083 573608219 /nfs/dbraw/zinc/60/82/19/573608219.db2.gz PLTVTPXBPAYVTQ-UHFFFAOYSA-N 0 0 166.220 1.396 10 30 ADEERN CC[C@H](C)[C@@]1(C#N)CCNC1=O 75547490 573608255 /nfs/dbraw/zinc/60/82/55/573608255.db2.gz QCSJZNVMGJKIJY-CBAPKCEASA-N 0 0 166.224 1.062 10 30 ADEERN CC1=C[C@@](C)(C=O)C[C@@H](C)C1=O 75547401 573608281 /nfs/dbraw/zinc/60/82/81/573608281.db2.gz HHBNKIOPMXZMPA-PSASIEDQSA-N 0 0 166.220 1.747 10 30 ADEERN C[C@@](C#N)(CCO)c1ccc(O)cc1 259527392 573608295 /nfs/dbraw/zinc/60/82/95/573608295.db2.gz LJFVWJMMZCSNSN-NSHDSACASA-N 0 0 191.230 1.556 10 30 ADEERN O=CCc1noc(C2CCCCC2)n1 258068591 573608312 /nfs/dbraw/zinc/60/83/12/573608312.db2.gz QGCZVFNYWQMNQG-UHFFFAOYSA-N 0 0 194.234 1.859 10 30 ADEERN CO[C@@H]1[C@@H](C#N)C12CCCC2 259528212 573608354 /nfs/dbraw/zinc/60/83/54/573608354.db2.gz DYKAMGCDURPLSV-HTQZYQBOSA-N 0 0 151.209 1.715 10 30 ADEERN C[C@@H]1CC[C@@]2(CC[C@@H](CC=O)O2)O1 238447713 573608373 /nfs/dbraw/zinc/60/83/73/573608373.db2.gz DFVGNMOSWLHEFU-KXUCPTDWSA-N 0 0 184.235 1.650 10 30 ADEERN C[C@](C#N)(CCO)c1ccc(O)cc1 259527390 573608382 /nfs/dbraw/zinc/60/83/82/573608382.db2.gz LJFVWJMMZCSNSN-LLVKDONJSA-N 0 0 191.230 1.556 10 30 ADEERN CCc1nc(C=O)c(C#N)cc1C 82399469 573608413 /nfs/dbraw/zinc/60/84/13/573608413.db2.gz KFXMDSLRWZLQJG-UHFFFAOYSA-N 0 0 174.203 1.637 10 30 ADEERN C[C@H](C=O)[C@H](C)CCC=O 142710485 573608453 /nfs/dbraw/zinc/60/84/53/573608453.db2.gz FXLBTLVYUAYDDM-HTQZYQBOSA-N 0 0 142.198 1.437 10 30 ADEERN O=C[C@]12CCCC[C@H]1CCC2=O 75547322 573608457 /nfs/dbraw/zinc/60/84/57/573608457.db2.gz PPQXVXUBYJVRNE-WCBMZHEXSA-N 0 0 166.220 1.725 10 30 ADEERN CC1=C[C@@]2(C)[C@@H](C1=O)[C@H]2C 238447401 573608484 /nfs/dbraw/zinc/60/84/84/573608484.db2.gz IFOKVIDVNVQOSH-ZXFLCMHBSA-N 0 0 136.194 1.788 10 30 ADEERN O=CCCSc1ncco1 236417065 573608537 /nfs/dbraw/zinc/60/85/37/573608537.db2.gz SIPSVRXOOGZZBN-UHFFFAOYSA-N 0 0 157.194 1.356 10 30 ADEERN C=C(CC(=O)OC)C1CCC1 258068757 573608548 /nfs/dbraw/zinc/60/85/48/573608548.db2.gz FFJGKXTZAFDJPC-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN C[C@H](C=O)C(=O)OC(C)(C)C 75543604 573608552 /nfs/dbraw/zinc/60/85/52/573608552.db2.gz ROEQYBALNIBAMD-ZCFIWIBFSA-N 0 0 158.197 1.163 10 30 ADEERN C=CC[C@H](O)C1CCOCC1 83719240 573609316 /nfs/dbraw/zinc/60/93/16/573609316.db2.gz UMNUTEXRJWLXHR-VIFPVBQESA-N 0 0 156.225 1.350 10 30 ADEERN CN(CS)c1ccccn1 258820933 573608705 /nfs/dbraw/zinc/60/87/05/573608705.db2.gz AACSXLNUBZMNSX-UHFFFAOYSA-N 0 0 154.238 1.405 10 30 ADEERN N#CC(=O)Nc1ccc(C#N)cc1 258822718 573608749 /nfs/dbraw/zinc/60/87/49/573608749.db2.gz VELZCQRTZHTUTO-UHFFFAOYSA-N 0 0 171.159 1.020 10 30 ADEERN COc1cc(C)c([C@@H](N)C#N)cc1C 259131259 573608773 /nfs/dbraw/zinc/60/87/73/573608773.db2.gz SMRLKRKVDWCEQD-JTQLQIEISA-N 0 0 190.246 1.835 10 30 ADEERN N#CC(C#N)c1ccc(C=O)cc1 142752274 573608779 /nfs/dbraw/zinc/60/87/79/573608779.db2.gz GQGFWALRHPXDNO-UHFFFAOYSA-N 0 0 170.171 1.630 10 30 ADEERN C=C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)C=CN12 238448096 573608784 /nfs/dbraw/zinc/60/87/84/573608784.db2.gz RNMHFZUANMKCMN-OPRDCNLKSA-N 0 0 177.247 1.738 10 30 ADEERN CC1=C[C@H]2[C@@H](C)[C@@]2(C)C1=O 238447543 573608825 /nfs/dbraw/zinc/60/88/25/573608825.db2.gz GNHDPCFADLLJOQ-BKPPORCPSA-N 0 0 136.194 1.788 10 30 ADEERN CC(C)C[C@@H](O)c1cc(C#N)n[nH]1 259529122 573609740 /nfs/dbraw/zinc/60/97/40/573609740.db2.gz TYRYIYOTNGGWAX-SECBINFHSA-N 0 0 179.223 1.361 10 30 ADEERN C[C@]1(C#N)CC[C@]2(CCCCC2=O)N1 259528173 573608876 /nfs/dbraw/zinc/60/88/76/573608876.db2.gz BMEVLFZJRLLXEW-MNOVXSKESA-N 0 0 192.262 1.534 10 30 ADEERN C[C@@H]1CC[C@H](O)[C@H](C#N)C1 259528306 573608953 /nfs/dbraw/zinc/60/89/53/573608953.db2.gz DZUXICDGYXZOOM-CSMHCCOUSA-N 0 0 139.198 1.307 10 30 ADEERN CCOc1cc(C#N)nc(C)n1 75545672 573608961 /nfs/dbraw/zinc/60/89/61/573608961.db2.gz JYYLNNKRPQCQLW-UHFFFAOYSA-N 0 0 163.180 1.055 10 30 ADEERN C[C@@H](CCC=O)[C@@H](C)C=O 142709841 573609043 /nfs/dbraw/zinc/60/90/43/573609043.db2.gz 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0 199.250 1.115 10 30 ADEERN C[C@H]1CC(=O)C[C@@H]2CCC[C@]12C=O 238452510 573621122 /nfs/dbraw/zinc/62/11/22/573621122.db2.gz JNIYUBCRYZNXEX-QXEWZRGKSA-N 0 0 180.247 1.971 10 30 ADEERN CCC[C@@](C)(C#N)NC(=O)C(C)C 308407749 573621008 /nfs/dbraw/zinc/62/10/08/573621008.db2.gz KLEZXKZSRHLSHO-JTQLQIEISA-N 0 0 182.267 1.841 10 30 ADEERN N#C[C@H]1CC[C@@]2(CCCCCC2=O)N1 259531877 573621073 /nfs/dbraw/zinc/62/10/73/573621073.db2.gz BTDCHLDZLDSDIE-MWLCHTKSSA-N 0 0 192.262 1.534 10 30 ADEERN Cc1cccc2c(C#N)cnn12 238452179 573621129 /nfs/dbraw/zinc/62/11/29/573621129.db2.gz KDQICKZZQOYIHZ-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN N#CCC[C@H](N)c1nccs1 259531198 573621218 /nfs/dbraw/zinc/62/12/18/573621218.db2.gz ADDPORYSLJKNFZ-LURJTMIESA-N 0 0 167.237 1.447 10 30 ADEERN N#C[C@]1(CC[C@@H]2CCCO2)CCOC1 83776487 573621237 /nfs/dbraw/zinc/62/12/37/573621237.db2.gz LDOURPLRCXAUBA-QWRGUYRKSA-N 0 0 195.262 1.876 10 30 ADEERN C[C@]1(O)CC[C@H]2CCCC[C@@]21C=O 211967330 573621461 /nfs/dbraw/zinc/62/14/61/573621461.db2.gz WLVGXYXNQANNCD-OUAUKWLOSA-N 0 0 182.263 1.907 10 30 ADEERN COCC[C@@]1(C#N)CCCC1=O 83776710 573621283 /nfs/dbraw/zinc/62/12/83/573621283.db2.gz APCVWYLRRBEZII-SECBINFHSA-N 0 0 167.208 1.286 10 30 ADEERN N#CCN(Cc1ccc[nH]1)C1CC1 308407524 573621318 /nfs/dbraw/zinc/62/13/18/573621318.db2.gz MPMUCFCLIJFRQM-UHFFFAOYSA-N 0 0 175.235 1.503 10 30 ADEERN CCC[C@@]1(C#N)CCOC1 83776397 573621396 /nfs/dbraw/zinc/62/13/96/573621396.db2.gz LLDCXMLPKDJXPI-QMMMGPOBSA-N 0 0 139.198 1.717 10 30 ADEERN N#CCC[C@H]1CC(=O)c2cnoc2C1 259531833 573621421 /nfs/dbraw/zinc/62/14/21/573621421.db2.gz BSHFNVXCWLYUPV-ZETCQYMHSA-N 0 0 190.202 1.723 10 30 ADEERN C[C@@H]1c2ccoc2[C@@H]2CCN[C@@]12C#N 238452102 573623187 /nfs/dbraw/zinc/62/31/87/573623187.db2.gz WJXGDYCFFXLXSR-HDBBIHSSSA-N 0 0 188.230 1.736 10 30 ADEERN CCC[C@H](C#N)N1CCCN(C)C1=O 259531821 573624138 /nfs/dbraw/zinc/62/41/38/573624138.db2.gz BSBFVFSOHZXXPN-SECBINFHSA-N 0 0 195.266 1.436 10 30 ADEERN C[C@H]1CC(=O)C[C@H](C)C1(C)C=O 238452729 573624139 /nfs/dbraw/zinc/62/41/39/573624139.db2.gz QSXCFJLBQGXPHP-YUMQZZPRSA-N 0 0 168.236 1.827 10 30 ADEERN CCC1CC(=O)C(=O)C1 142830368 573624155 /nfs/dbraw/zinc/62/41/55/573624155.db2.gz CVBNEZQOINGLSS-RXMQYKEDSA-N 0 0 126.155 1.427 10 30 ADEERN Cc1ccc(CC#N)c2c1OCO2 258070500 573624162 /nfs/dbraw/zinc/62/41/62/573624162.db2.gz UMOVTKWJWCZRFA-UHFFFAOYSA-N 0 0 175.187 1.790 10 30 ADEERN CN(CS)CCc1cc[nH]c1 258823371 573624194 /nfs/dbraw/zinc/62/41/94/573624194.db2.gz ALJXHELTVLSFJP-UHFFFAOYSA-N 0 0 170.281 1.376 10 30 ADEERN C=C1COC(=O)[C@@]1(C)C(=O)CC 224420981 573624207 /nfs/dbraw/zinc/62/42/07/573624207.db2.gz OVTPTTPZLFBZHO-SECBINFHSA-N 0 0 168.192 1.085 10 30 ADEERN CC(=O)/C=C/[C@@H]1[C@H](C)[C@@H]1C(C)=O 238451422 573624208 /nfs/dbraw/zinc/62/42/08/573624208.db2.gz ADNDAPRXIIPWCD-MCOGKYFFSA-N 0 0 166.220 1.603 10 30 ADEERN C=C(C)[C@](C)(O)[C@@H](O)c1ccco1 142825022 573624216 /nfs/dbraw/zinc/62/42/16/573624216.db2.gz CDESINQQIIYVLV-UWVGGRQHSA-N 0 0 182.219 1.640 10 30 ADEERN C=CC[C@]1(C(C)=O)C=CC=C[C@H]1O 142849810 573624229 /nfs/dbraw/zinc/62/42/29/573624229.db2.gz RCURTVCHJZXZCK-GHMZBOCLSA-N 0 0 178.231 1.625 10 30 ADEERN N#C[C@@]1(Cc2ccco2)CCOC1 83776308 573624230 /nfs/dbraw/zinc/62/42/30/573624230.db2.gz FGZNGTPVPVIHER-JTQLQIEISA-N 0 0 177.203 1.752 10 30 ADEERN C[C@H](C[C@H]1CCCC1=O)C(=O)C#N 238451695 573623085 /nfs/dbraw/zinc/62/30/85/573623085.db2.gz OUQSRUYYMDKNKE-HTQZYQBOSA-N 0 0 179.219 1.474 10 30 ADEERN O=C[C@@]12CCCC1=NN1CCC[C@@H]12 75568646 573623088 /nfs/dbraw/zinc/62/30/88/573623088.db2.gz SNHYHENXQFYACQ-ZJUUUORDSA-N 0 0 178.235 1.190 10 30 ADEERN CCCC1CC(=O)C(=O)C1 142829939 573623095 /nfs/dbraw/zinc/62/30/95/573623095.db2.gz UVLKVOWYDGHNPG-ZCFIWIBFSA-N 0 0 140.182 1.817 10 30 ADEERN N#C[C@@H]1C(=O)COc2ccccc21 107458320 573623105 /nfs/dbraw/zinc/62/31/05/573623105.db2.gz QSJDAWIUTUPCQD-QMMMGPOBSA-N 0 0 173.171 1.255 10 30 ADEERN N#C[C@@H]1CCc2cc(C=O)ccc2O1 142893381 573623110 /nfs/dbraw/zinc/62/31/10/573623110.db2.gz IYVBXAXTKXLZQQ-JTQLQIEISA-N 0 0 187.198 1.716 10 30 ADEERN C=CCCCCN[C@@H]1C[C@H](C)OC1=O 308644296 573623189 /nfs/dbraw/zinc/62/31/89/573623189.db2.gz GRMPCCRJVCUBGI-VHSXEESVSA-N 0 0 197.278 1.636 10 30 ADEERN Cc1cc(CC#N)cc(O)c1O 258070515 573623159 /nfs/dbraw/zinc/62/31/59/573623159.db2.gz UNFYFJMDHCHXNW-UHFFFAOYSA-N 0 0 163.176 1.472 10 30 ADEERN COC1=CC(=O)c2[nH]c(C)cc2C1=O 238452346 573623179 /nfs/dbraw/zinc/62/31/79/573623179.db2.gz YEUMAWBLLUZCBN-UHFFFAOYSA-N 0 0 191.186 1.232 10 30 ADEERN Cc1ccc(-c2nc(C#N)c(C)[nH]2)nn1 259531360 573623239 /nfs/dbraw/zinc/62/32/39/573623239.db2.gz UAKWOEVCFXTTRE-UHFFFAOYSA-N 0 0 199.217 1.355 10 30 ADEERN Cc1cc([C@H](C)N[C@@H](C)CC#N)no1 308644899 573623242 /nfs/dbraw/zinc/62/32/42/573623242.db2.gz GZVRVHNBCAOCHI-CBAPKCEASA-N 0 0 193.250 1.936 10 30 ADEERN C=CC[C@]1(C(C)=O)C=CC=C[C@@H]1O 142849432 573623262 /nfs/dbraw/zinc/62/32/62/573623262.db2.gz RCURTVCHJZXZCK-WDEREUQCSA-N 0 0 178.231 1.625 10 30 ADEERN N#C[C@]1(Cc2cscn2)CCOC1 83776483 573623275 /nfs/dbraw/zinc/62/32/75/573623275.db2.gz XFLJMBMKCINNNW-SECBINFHSA-N 0 0 194.259 1.616 10 30 ADEERN C[C@H]1C(=O)CC(C)(C)[C@H]1C#N 238452630 573623309 /nfs/dbraw/zinc/62/33/09/573623309.db2.gz RFQHVYRMKWGWLW-RQJHMYQMSA-N 0 0 151.209 1.761 10 30 ADEERN C=CC[C@@]1(C(C)=O)C=CC=C[C@@H]1O 142849627 573623316 /nfs/dbraw/zinc/62/33/16/573623316.db2.gz RCURTVCHJZXZCK-QWRGUYRKSA-N 0 0 178.231 1.625 10 30 ADEERN C[Si](C)(C)[Si](C)(C)C#CCO 238451556 573623337 /nfs/dbraw/zinc/62/33/37/573623337.db2.gz JJQHIKCBEQEACW-UHFFFAOYSA-N 0 0 186.403 1.646 10 30 ADEERN N#C[C@]1(C[C@H]2CCCO2)CCCC1=O 83776657 573623351 /nfs/dbraw/zinc/62/33/51/573623351.db2.gz KYZMPSABXJYQIU-MWLCHTKSSA-N 0 0 193.246 1.818 10 30 ADEERN C=C1COC(=O)[C@]1(C)C(=O)CC 224420925 573624236 /nfs/dbraw/zinc/62/42/36/573624236.db2.gz OVTPTTPZLFBZHO-VIFPVBQESA-N 0 0 168.192 1.085 10 30 ADEERN CC[C@](C)(C#N)Cc1cnn(C)c1 83775869 573623377 /nfs/dbraw/zinc/62/33/77/573623377.db2.gz COKHQTMJHAYCBD-JTQLQIEISA-N 0 0 177.251 1.902 10 30 ADEERN C[C@H]1C(C#N)[C@@H]1C 259532274 573623421 /nfs/dbraw/zinc/62/34/21/573623421.db2.gz FJZDFUMWGKQMMT-RFZPGFLSSA-N 0 0 95.145 1.412 10 30 ADEERN C[C@H]1C[C@H]2C=CC(=O)[C@@H]12 238452317 573623489 /nfs/dbraw/zinc/62/34/89/573623489.db2.gz PULRUFFHLLFDBT-BBVRLYRLSA-N 0 0 122.167 1.398 10 30 ADEERN Cn1cc(CC(C)(C)C#N)cn1 83775603 573623500 /nfs/dbraw/zinc/62/35/00/573623500.db2.gz QJTQNDJATDWYGY-UHFFFAOYSA-N 0 0 163.224 1.512 10 30 ADEERN C[C@]1(C[C@H]2CCOC2)CC[C@@H](C=O)O1 689852612 573623501 /nfs/dbraw/zinc/62/35/01/573623501.db2.gz BXKSYWVAZVQTPF-OUAUKWLOSA-N 0 0 198.262 1.550 10 30 ADEERN CC(=O)[C@@](C)(C#N)C[C@H]1CCCO1 83776790 573623549 /nfs/dbraw/zinc/62/35/49/573623549.db2.gz AGPYYBXOWLIKBO-NXEZZACHSA-N 0 0 181.235 1.674 10 30 ADEERN C=C(C)[C@@H]1CC[C@H](C)C(=O)[C@@H]1O 142832784 573624091 /nfs/dbraw/zinc/62/40/91/573624091.db2.gz WDEGSKMFVKHQRO-OYNCUSHFSA-N 0 0 168.236 1.539 10 30 ADEERN N#C[C@@]1(C[C@H]2CCCO2)CCOC1 83776320 573623583 /nfs/dbraw/zinc/62/35/83/573623583.db2.gz CQVUPHYSTFCACL-ZJUUUORDSA-N 0 0 181.235 1.486 10 30 ADEERN CC(C)C1(C2(C#N)COC2)COC1 258823706 573623588 /nfs/dbraw/zinc/62/35/88/573623588.db2.gz YYNZIOBAEQQBRI-UHFFFAOYSA-N 0 0 181.235 1.199 10 30 ADEERN N#C[C@@]1(Cc2cscn2)CCOC1 83776482 573623591 /nfs/dbraw/zinc/62/35/91/573623591.db2.gz XFLJMBMKCINNNW-VIFPVBQESA-N 0 0 194.259 1.616 10 30 ADEERN C=CCC(=O)OCc1cccn1C 308408939 573623635 /nfs/dbraw/zinc/62/36/35/573623635.db2.gz NJGGUESKVKIKSU-UHFFFAOYSA-N 0 0 179.219 1.644 10 30 ADEERN C[C@@]1(CCC=O)[C@H]2C(=O)CCC[C@H]21 238452098 573623654 /nfs/dbraw/zinc/62/36/54/573623654.db2.gz LQJGPDLJKOPIQQ-IEBDPFPHSA-N 0 0 180.247 1.971 10 30 ADEERN COC1=CC(=O)C2=C(CCC2)C1=O 238452275 573623672 /nfs/dbraw/zinc/62/36/72/573623672.db2.gz SYYCGIMBTUIBBP-UHFFFAOYSA-N 0 0 178.187 1.149 10 30 ADEERN C#Cc1ccccc1C[C@H](C)O 238452175 573623693 /nfs/dbraw/zinc/62/36/93/573623693.db2.gz LSPDDBCVAIVGIS-VIFPVBQESA-N 0 0 160.216 1.591 10 30 ADEERN CCC(CC)CN1C[C@H](C#N)CC1=O 130541481 573623746 /nfs/dbraw/zinc/62/37/46/573623746.db2.gz OMQPEAWTSDEIOV-JTQLQIEISA-N 0 0 194.278 1.795 10 30 ADEERN N#C[C@H]1C(=O)COc2ccccc21 107458321 573623770 /nfs/dbraw/zinc/62/37/70/573623770.db2.gz QSJDAWIUTUPCQD-MRVPVSSYSA-N 0 0 173.171 1.255 10 30 ADEERN CC(=O)[C@](C)(C#N)C[C@@H]1CCCO1 83776787 573623783 /nfs/dbraw/zinc/62/37/83/573623783.db2.gz AGPYYBXOWLIKBO-UWVGGRQHSA-N 0 0 181.235 1.674 10 30 ADEERN Cc1cc(=O)oc(C)c1[C@H]1CO1 238452177 573623804 /nfs/dbraw/zinc/62/38/04/573623804.db2.gz FUBJJPTXENSOPV-SSDOTTSWSA-N 0 0 166.176 1.328 10 30 ADEERN C[C@@](C#N)(CS)c1ccccn1 75568725 573623828 /nfs/dbraw/zinc/62/38/28/573623828.db2.gz DMGDNIIIAZMUQQ-SECBINFHSA-N 0 0 178.260 1.793 10 30 ADEERN CCCOC[C@@H](C)C=O 142884539 573623904 /nfs/dbraw/zinc/62/39/04/573623904.db2.gz ZRDIMNYRLZOEDU-ZETCQYMHSA-N 0 0 130.187 1.248 10 30 ADEERN C#C[C@@H](O)/C=C/c1cccs1 142852053 573623943 /nfs/dbraw/zinc/62/39/43/573623943.db2.gz HCEQULHYUPUJEN-HQZHTGGTSA-N 0 0 164.229 1.755 10 30 ADEERN Cc1cccc2c(C#N)ncnc12 238452218 573623958 /nfs/dbraw/zinc/62/39/58/573623958.db2.gz CCCATCSRUDZEBE-UHFFFAOYSA-N 0 0 169.187 1.810 10 30 ADEERN N#Cc1cc2cc[nH]c2nc1N 82405759 573623969 /nfs/dbraw/zinc/62/39/69/573623969.db2.gz KHCAOVSAKVXJRA-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN C[C@@H]1C[C@H](CCC=O)OC(=O)O1 238451735 573624121 /nfs/dbraw/zinc/62/41/21/573624121.db2.gz QJBVMKFHPXGMEZ-RQJHMYQMSA-N 0 0 172.180 1.280 10 30 ADEERN C#C[C@](C)(OC(N)=O)c1ccccc1 238452618 573623992 /nfs/dbraw/zinc/62/39/92/573623992.db2.gz IYJSBSDDHFWFGJ-NSHDSACASA-N 0 0 189.214 1.630 10 30 ADEERN N#C[C@H]1CC[C@]2(CCCCCC2=O)N1 259531874 573624034 /nfs/dbraw/zinc/62/40/34/573624034.db2.gz BTDCHLDZLDSDIE-KOLCDFICSA-N 0 0 192.262 1.534 10 30 ADEERN CC[C@](C)(C#N)C(C)=O 83776802 573624055 /nfs/dbraw/zinc/62/40/55/573624055.db2.gz JUONEHAJHOQOCG-SSDOTTSWSA-N 0 0 125.171 1.515 10 30 ADEERN CC(C)c1nsc(C#N)n1 82407310 573626055 /nfs/dbraw/zinc/62/60/55/573626055.db2.gz FVUIMCWWQSUBQM-UHFFFAOYSA-N 0 0 153.210 1.533 10 30 ADEERN C[Si](C)(C)c1cc(C#N)ccc1O 238452287 573624322 /nfs/dbraw/zinc/62/43/22/573624322.db2.gz LGNMQIWGBXEIAF-UHFFFAOYSA-N 0 0 191.306 1.809 10 30 ADEERN Cn1cc(CC2(C#N)CCC2)cn1 83776008 573624433 /nfs/dbraw/zinc/62/44/33/573624433.db2.gz ITNVCQCWDVUYFT-UHFFFAOYSA-N 0 0 175.235 1.656 10 30 ADEERN C=C1COC[C@@]2(C)CC(=O)C=C12 238451932 573624441 /nfs/dbraw/zinc/62/44/41/573624441.db2.gz PTBUSFCXRJZIQH-SNVBAGLBSA-N 0 0 164.204 1.478 10 30 ADEERN CC(C)(O)c1ccn(CCC#N)c1 75568681 573624442 /nfs/dbraw/zinc/62/44/42/573624442.db2.gz VQPYGRIDYHWOAI-UHFFFAOYSA-N 0 0 178.235 1.629 10 30 ADEERN N#C[C@@]1(C[C@H]2CCCO2)CCCC1=O 83776655 573624452 /nfs/dbraw/zinc/62/44/52/573624452.db2.gz KYZMPSABXJYQIU-KOLCDFICSA-N 0 0 193.246 1.818 10 30 ADEERN N#CC1([C@@H]2CCS(=O)(=O)C2)CCC1 83775970 573624480 /nfs/dbraw/zinc/62/44/80/573624480.db2.gz OSQPZGYKXBFSOX-MRVPVSSYSA-N 0 0 199.275 1.115 10 30 ADEERN CC[C@@H](C)C#CC=O 142809752 573624501 /nfs/dbraw/zinc/62/45/01/573624501.db2.gz PQNOIQPKCYIDJB-SSDOTTSWSA-N 0 0 110.156 1.235 10 30 ADEERN C[C@@H](CC=O)[C@@H](C)F 257837832 573624502 /nfs/dbraw/zinc/62/45/02/573624502.db2.gz MPWGNLRSUBNRQP-NTSWFWBYSA-N 0 0 118.151 1.570 10 30 ADEERN C[C@H](NC=[NH+]C1CCCCC1)C(=O)[O-] 238451563 573624517 /nfs/dbraw/zinc/62/45/17/573624517.db2.gz YGZWTFHKWXNOLY-QMMMGPOBSA-N 0 0 198.266 1.410 10 30 ADEERN C=CCCCCN[C@H]1C[C@@H](C)OC1=O 308644298 573624534 /nfs/dbraw/zinc/62/45/34/573624534.db2.gz GRMPCCRJVCUBGI-ZJUUUORDSA-N 0 0 197.278 1.636 10 30 ADEERN SCC1(c2cccnc2)COC1 258823839 573624545 /nfs/dbraw/zinc/62/45/45/573624545.db2.gz OUYGWCWTNMLXFR-UHFFFAOYSA-N 0 0 181.260 1.279 10 30 ADEERN CO[C@@H](CC=O)C1CCSCC1 259533246 573624551 /nfs/dbraw/zinc/62/45/51/573624551.db2.gz BGJMZEHEGRCADT-VIFPVBQESA-N 0 0 188.292 1.734 10 30 ADEERN CC(C)c1cc([C@H](N)C#N)n(C)n1 259531106 573624558 /nfs/dbraw/zinc/62/45/58/573624558.db2.gz ABEGQCLRJQZMEJ-SSDOTTSWSA-N 0 0 178.239 1.067 10 30 ADEERN N#C[C@]1(C[C@@H]2CCCO2)CCOC1 83776323 573624615 /nfs/dbraw/zinc/62/46/15/573624615.db2.gz CQVUPHYSTFCACL-VHSXEESVSA-N 0 0 181.235 1.486 10 30 ADEERN COCC[C@@]1(C#N)CCCCC1=O 83776602 573624620 /nfs/dbraw/zinc/62/46/20/573624620.db2.gz KDMXADFJHUHKNT-SNVBAGLBSA-N 0 0 181.235 1.676 10 30 ADEERN CN(CCCC#N)C(=O)c1ccon1 259531559 573624785 /nfs/dbraw/zinc/62/47/85/573624785.db2.gz YMWICEYDOKBUTR-UHFFFAOYSA-N 0 0 193.206 1.050 10 30 ADEERN C[C@@]1(c2ccc[nH]2)CO1 78133724 573624820 /nfs/dbraw/zinc/62/48/20/573624820.db2.gz XGEGPTGOJZWONU-ZETCQYMHSA-N 0 0 123.155 1.260 10 30 ADEERN N#CCc1cccc2c1NCC2 259531190 573624841 /nfs/dbraw/zinc/62/48/41/573624841.db2.gz ACYVGKWVDNSXTR-UHFFFAOYSA-N 0 0 158.204 1.721 10 30 ADEERN C=CCCCCN[C@@H]1C[C@@H](C)OC1=O 308644280 573624898 /nfs/dbraw/zinc/62/48/98/573624898.db2.gz GRMPCCRJVCUBGI-NXEZZACHSA-N 0 0 197.278 1.636 10 30 ADEERN C#C[C@H](O)/C=C/c1cccs1 142852443 573624906 /nfs/dbraw/zinc/62/49/06/573624906.db2.gz HCEQULHYUPUJEN-GJIOHYHPSA-N 0 0 164.229 1.755 10 30 ADEERN C[C@@H](NCC1(C#N)CC1)c1ccon1 308659019 573624911 /nfs/dbraw/zinc/62/49/11/573624911.db2.gz PEOZPAMRECJTIX-MRVPVSSYSA-N 0 0 191.234 1.629 10 30 ADEERN C=C(C)[C@@H]1CC[C@@H](C)C(=O)[C@@H]1O 142832551 573624936 /nfs/dbraw/zinc/62/49/36/573624936.db2.gz WDEGSKMFVKHQRO-KHQFGBGNSA-N 0 0 168.236 1.539 10 30 ADEERN CC(=O)[C@](C)(C#N)Cc1ccco1 83776775 573624993 /nfs/dbraw/zinc/62/49/93/573624993.db2.gz URAPRYHTDYICIB-JTQLQIEISA-N 0 0 177.203 1.941 10 30 ADEERN C=CCCCCN[C@H]1C[C@H](C)OC1=O 308644294 573625034 /nfs/dbraw/zinc/62/50/34/573625034.db2.gz GRMPCCRJVCUBGI-UWVGGRQHSA-N 0 0 197.278 1.636 10 30 ADEERN Cc1ncc2c(c1C#N)[C@@H](O)CCC2 224422367 573625076 /nfs/dbraw/zinc/62/50/76/573625076.db2.gz MSGBYULIFWQKAL-JTQLQIEISA-N 0 0 188.230 1.631 10 30 ADEERN COCC[C@](C)(C#N)C(C)=O 83776860 573626967 /nfs/dbraw/zinc/62/69/67/573626967.db2.gz VHBDKVQULYTSKW-MRVPVSSYSA-N 0 0 155.197 1.142 10 30 ADEERN Cc1nc(CC#N)c(C)s1 74343259 573626972 /nfs/dbraw/zinc/62/69/72/573626972.db2.gz 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CC(C)C[C@@]1(C#N)CCOC1 83776369 573626330 /nfs/dbraw/zinc/62/63/30/573626330.db2.gz OFVIHTUAQVZQAJ-SECBINFHSA-N 0 0 153.225 1.963 10 30 ADEERN Cn1c(C#N)ccc1-c1ccc(N)[nH]1 259533667 573626336 /nfs/dbraw/zinc/62/63/36/573626336.db2.gz UJCUBUUUBBRQRX-UHFFFAOYSA-N 0 0 186.218 1.474 10 30 ADEERN CCc1cc([C@@H](N)C=O)ccc1OC 259532694 573626385 /nfs/dbraw/zinc/62/63/85/573626385.db2.gz WLWIBEDJCCCAPK-JTQLQIEISA-N 0 0 193.246 1.456 10 30 ADEERN CC[C@@](C)(C#N)Cc1cnn(C)c1 83775870 573626397 /nfs/dbraw/zinc/62/63/97/573626397.db2.gz COKHQTMJHAYCBD-SNVBAGLBSA-N 0 0 177.251 1.902 10 30 ADEERN Cc1cc(F)ccc1/C=N\O 213163088 573626480 /nfs/dbraw/zinc/62/64/80/573626480.db2.gz BEIDVJKXDKFJSZ-YHYXMXQVSA-N 0 0 153.156 1.942 10 30 ADEERN COC(C)(C)CC=NNCC(F)F 393543954 573626493 /nfs/dbraw/zinc/62/64/93/573626493.db2.gz AJTOLQKCUQJIIP-UHFFFAOYSA-N 0 0 194.225 1.642 10 30 ADEERN C[C@H](N[C@H](C)[C@H](C)C#N)c1cc[nH]n1 308660565 573626504 /nfs/dbraw/zinc/62/65/04/573626504.db2.gz PSSMVONWKTXPBC-HLTSFMKQSA-N 0 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/nfs/dbraw/zinc/62/67/37/573626737.db2.gz ZBCUDLQLXHLALQ-SSDOTTSWSA-N 0 0 156.225 1.827 10 30 ADEERN C[C@]1(C#N)CCC[C@@]1(C)C(N)=O 238453986 573626766 /nfs/dbraw/zinc/62/67/66/573626766.db2.gz WGJIHIIZVQMTOG-BDAKNGLRSA-N 0 0 166.224 1.192 10 30 ADEERN N#Cc1cncnc1Nn1cccc1 306514282 573626774 /nfs/dbraw/zinc/62/67/74/573626774.db2.gz UCNNENWYQDYHIL-UHFFFAOYSA-N 0 0 185.190 1.025 10 30 ADEERN N#CC(=O)c1ccc(Cl)nc1 135873536 573626783 /nfs/dbraw/zinc/62/67/83/573626783.db2.gz KFXQXKDEMNFEEW-UHFFFAOYSA-N 0 0 166.567 1.441 10 30 ADEERN CC#CCC[C@@H](O)COCC 161004734 573626877 /nfs/dbraw/zinc/62/68/77/573626877.db2.gz JQWUIRZUYPVNFL-SECBINFHSA-N 0 0 156.225 1.187 10 30 ADEERN COC[C@@]1(C2CC2)CCC[C@@H](C=O)O1 308650013 573626899 /nfs/dbraw/zinc/62/68/99/573626899.db2.gz JNUSTUYNNLMENI-WDEREUQCSA-N 0 0 198.262 1.550 10 30 ADEERN Cc1c[nH]nc1-c1nc(C#N)c(C)[nH]1 259533884 573626906 /nfs/dbraw/zinc/62/69/06/573626906.db2.gz ULWKVPMKWMMRIP-UHFFFAOYSA-N 0 0 187.206 1.288 10 30 ADEERN C[C@@H](CC=O)c1ccc(O)cc1O 258072639 573626910 /nfs/dbraw/zinc/62/69/10/573626910.db2.gz UTNLPQGMODNCOA-ZETCQYMHSA-N 0 0 180.203 1.790 10 30 ADEERN COC[C@]1(C2CC2)CCC[C@@H](C=O)O1 308650012 573626941 /nfs/dbraw/zinc/62/69/41/573626941.db2.gz JNUSTUYNNLMENI-QWRGUYRKSA-N 0 0 198.262 1.550 10 30 ADEERN Cc1nc2ccc(C(=O)C#N)cc2o1 259133189 573628069 /nfs/dbraw/zinc/62/80/69/573628069.db2.gz JOPIUYSHHKOWQZ-UHFFFAOYSA-N 0 0 186.170 1.843 10 30 ADEERN C#CC[C@@H](C[C@H](C)CC)NN 126688597 573627774 /nfs/dbraw/zinc/62/77/74/573627774.db2.gz VCOZKHQHPGMYGI-BDAKNGLRSA-N 0 0 154.257 1.278 10 30 ADEERN CC[C@@H]1[C@H](C)SCCN1CC#N 75576747 573627851 /nfs/dbraw/zinc/62/78/51/573627851.db2.gz MQMHXUMBYPEFNT-DTWKUNHWSA-N 0 0 184.308 1.726 10 30 ADEERN C=C1C(=O)CC[C@]1(C)C#N 238453829 573627882 /nfs/dbraw/zinc/62/78/82/573627882.db2.gz PYSGLQHMTYDRHL-MRVPVSSYSA-N 0 0 135.166 1.435 10 30 ADEERN C=C1CCCC2=C[C@H](O)[C@H](O)C[C@@]12C 238453906 573627943 /nfs/dbraw/zinc/62/79/43/573627943.db2.gz 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/nfs/dbraw/zinc/63/13/28/573631328.db2.gz FPQBEANMDTYCCZ-UHFFFAOYSA-N 0 0 167.599 1.743 10 30 ADEERN Cc1ncc(C(F)F)c(CC#N)c1N 238459536 573630735 /nfs/dbraw/zinc/63/07/35/573630735.db2.gz ALORRPCOXGZKGJ-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN C#CC[C@@H](C[C@@H](C)CC)NN 126688842 573630749 /nfs/dbraw/zinc/63/07/49/573630749.db2.gz VCOZKHQHPGMYGI-IUCAKERBSA-N 0 0 154.257 1.278 10 30 ADEERN C=C(OC)[C@H](CC=O)C(C)(C)C#N 75575680 573630764 /nfs/dbraw/zinc/63/07/64/573630764.db2.gz ZPEPSNCZXLANTF-VIFPVBQESA-N 0 0 181.235 1.901 10 30 ADEERN N#C[C@H]1CC[S@@](=O)CC12CC2 259534990 573630783 /nfs/dbraw/zinc/63/07/83/573630783.db2.gz FOWVIXRRUUTMRS-RDDDGLTNSA-N 0 0 169.249 1.059 10 30 ADEERN C[C@H](CC=O)c1ccc(O)cc1O 258072637 573630889 /nfs/dbraw/zinc/63/08/89/573630889.db2.gz UTNLPQGMODNCOA-SSDOTTSWSA-N 0 0 180.203 1.790 10 30 ADEERN Cc1c(C#N)cc(C(F)F)nc1C[NH3+] 238454643 573630907 /nfs/dbraw/zinc/63/09/07/573630907.db2.gz FOFVPJVFRHZOTE-UHFFFAOYSA-N 0 0 197.188 1.658 10 30 ADEERN C=C[C@](C#N)(C(=O)OCC)C(C)C 75575698 573630910 /nfs/dbraw/zinc/63/09/10/573630910.db2.gz GFSRPVQPJRRJDH-SNVBAGLBSA-N 0 0 181.235 1.901 10 30 ADEERN CC(C)Cc1onc(C#N)c1N(C)C 259533823 573630943 /nfs/dbraw/zinc/63/09/43/573630943.db2.gz YWTOUCNVZYFBAA-UHFFFAOYSA-N 0 0 193.250 1.811 10 30 ADEERN C=C(CC)C[NH2+]CC(=C)C(=O)[O-] 313486217 573630945 /nfs/dbraw/zinc/63/09/45/573630945.db2.gz UXLDYYDLHWZCHP-UHFFFAOYSA-N 0 0 169.224 1.183 10 30 ADEERN CC(=O)[C@@](C)(C#N)Cc1cnn(C)c1 83776890 573630951 /nfs/dbraw/zinc/63/09/51/573630951.db2.gz CGMMERJLKHROTK-SNVBAGLBSA-N 0 0 191.234 1.081 10 30 ADEERN C[C@]12C(=O)C=C[C@H]1CCC[C@@H]2O 238459555 573630998 /nfs/dbraw/zinc/63/09/98/573630998.db2.gz HTWHATINGRQCKD-WEDXCCLWSA-N 0 0 166.220 1.293 10 30 ADEERN CC=CC(=O)C1=CCO[C@@H](C)C1 238459556 573631003 /nfs/dbraw/zinc/63/10/03/573631003.db2.gz PMWDNGQXTOVZPN-QMMMGPOBSA-N 0 0 166.220 1.867 10 30 ADEERN Cc1cc(-c2nonc2C#N)ns1 259533606 573631057 /nfs/dbraw/zinc/63/10/57/573631057.db2.gz BWPPXNUSPXITQR-UHFFFAOYSA-N 0 0 192.203 1.373 10 30 ADEERN CN[C@@H](S)c1cccc(OC)c1 259534904 573631065 /nfs/dbraw/zinc/63/10/65/573631065.db2.gz UVMIULYXXCYEAN-VIFPVBQESA-N 0 0 183.276 1.843 10 30 ADEERN C[C@]1(CCC#N)C(=O)CCC[C@H]1O 75575691 573631081 /nfs/dbraw/zinc/63/10/81/573631081.db2.gz AVOVKZFBZDOLRH-PSASIEDQSA-N 0 0 181.235 1.410 10 30 ADEERN C[C@H](N[C@H](C)[C@@H](C)C#N)c1cc[nH]n1 308660567 573631082 /nfs/dbraw/zinc/63/10/82/573631082.db2.gz PSSMVONWKTXPBC-YIZRAAEISA-N 0 0 192.266 1.608 10 30 ADEERN CO[C@@]1(C=O)CCc2c(O)cccc21 257834280 573631097 /nfs/dbraw/zinc/63/10/97/573631097.db2.gz KKRJUUKYMZGIDD-LLVKDONJSA-N 0 0 192.214 1.379 10 30 ADEERN C[C@]12C(=O)C=C[C@@H]1CCC[C@@H]2O 238459585 573631103 /nfs/dbraw/zinc/63/11/03/573631103.db2.gz HTWHATINGRQCKD-NRPADANISA-N 0 0 166.220 1.293 10 30 ADEERN C#CC[C@H](NN)C1(CC)CCCC1 126684061 573631113 /nfs/dbraw/zinc/63/11/13/573631113.db2.gz WMGYXHDRQHQNAE-JTQLQIEISA-N 0 0 180.295 1.812 10 30 ADEERN CC(=O)C1=CCCC(=O)[C@@H](C)C1 238459688 573631114 /nfs/dbraw/zinc/63/11/14/573631114.db2.gz LRFMSIMSJRDGNX-ZETCQYMHSA-N 0 0 166.220 1.891 10 30 ADEERN CCc1cc([C@H](N)C=O)ccc1OC 259532696 573631222 /nfs/dbraw/zinc/63/12/22/573631222.db2.gz WLWIBEDJCCCAPK-SNVBAGLBSA-N 0 0 193.246 1.456 10 30 ADEERN C=C[C@@](C#N)(C(=O)OCC)C(C)C 75575697 573631251 /nfs/dbraw/zinc/63/12/51/573631251.db2.gz GFSRPVQPJRRJDH-JTQLQIEISA-N 0 0 181.235 1.901 10 30 ADEERN C=CC[C@]1(O)CCC[C@H](C)C1=O 238454807 573631279 /nfs/dbraw/zinc/63/12/79/573631279.db2.gz MTTSHVZGUFIODJ-WPRPVWTQSA-N 0 0 168.236 1.683 10 30 ADEERN CC[C@H](C#N)NC[C@H]1C[C@H]2CC[C@@H]1O2 393500509 573631288 /nfs/dbraw/zinc/63/12/88/573631288.db2.gz ZHOAGPRKDPDFBR-DBIOUOCHSA-N 0 0 194.278 1.446 10 30 ADEERN C[C@@]12C[C@@]3(C#N)C[C@@H]1C[C@@H](O2)C3=O 238454857 573632995 /nfs/dbraw/zinc/63/29/95/573632995.db2.gz XATNCWUPMWGZCI-MVHNUAHISA-N 0 0 177.203 1.037 10 30 ADEERN C[C@](C#N)(NC(N)=O)c1ccccc1 238459526 573633101 /nfs/dbraw/zinc/63/31/01/573633101.db2.gz MYQCCDJGOLAWGJ-SNVBAGLBSA-N 0 0 189.218 1.094 10 30 ADEERN N#Cc1c2c(nn1C1CC1)CCCC2 257834891 573632926 /nfs/dbraw/zinc/63/29/26/573632926.db2.gz KSHKTXDEFHCSDO-UHFFFAOYSA-N 0 0 187.246 1.968 10 30 ADEERN C[C@H](O)c1nc2cc(C#N)ccc2[nH]1 96576422 573632941 /nfs/dbraw/zinc/63/29/41/573632941.db2.gz HFVBLZNTVOSCJA-LURJTMIESA-N 0 0 187.202 1.488 10 30 ADEERN C[C@]1(CO)CCC2=C(CCCC2=O)O1 238454836 573633021 /nfs/dbraw/zinc/63/30/21/573633021.db2.gz UCBYISJEMUPOOU-LLVKDONJSA-N 0 0 196.246 1.555 10 30 ADEERN C#CCN(CC1CC1)C(=O)C(C)(C)C 130635332 573633037 /nfs/dbraw/zinc/63/30/37/573633037.db2.gz JHCSUKFVSFILDP-UHFFFAOYSA-N 0 0 193.290 1.904 10 30 ADEERN C#CC[C@@H](NN)c1ccc(CC)o1 126699307 573633038 /nfs/dbraw/zinc/63/30/38/573633038.db2.gz KWGLRVWMIXJPPF-SECBINFHSA-N 0 0 178.235 1.370 10 30 ADEERN Cn1cncc1C=NOC(C)(C)C 393544143 573633071 /nfs/dbraw/zinc/63/30/71/573633071.db2.gz BHUULRNMHHPIJK-UHFFFAOYSA-N 0 0 181.239 1.569 10 30 ADEERN C#CCN(CC1CC1)C(=O)CC=C 130638293 573633090 /nfs/dbraw/zinc/63/30/90/573633090.db2.gz PQYMNYNOCQRTQW-UHFFFAOYSA-N 0 0 177.247 1.434 10 30 ADEERN C#CCNCc1ncc(C(C)C)s1 393544898 573633118 /nfs/dbraw/zinc/63/31/18/573633118.db2.gz CPBVPHQGLUZLFQ-UHFFFAOYSA-N 0 0 194.303 1.989 10 30 ADEERN C#CC[C@H](CC1CCCC1)NN 126690802 573633122 /nfs/dbraw/zinc/63/31/22/573633122.db2.gz QSYVEZNQKPNZBX-SNVBAGLBSA-N 0 0 166.268 1.422 10 30 ADEERN CC1=C(N)CC[C@@](C)(CCC#N)C1=O 75580945 573633174 /nfs/dbraw/zinc/63/31/74/573633174.db2.gz UNZNYYRRVRTKNI-LLVKDONJSA-N 0 0 192.262 1.892 10 30 ADEERN CC(=O)/C=C/CC(=O)OC(C)(C)C 258074606 573633364 /nfs/dbraw/zinc/63/33/64/573633364.db2.gz UVRAPHOJWJBIEA-AATRIKPKSA-N 0 0 184.235 1.863 10 30 ADEERN C[Si]1(C)C=CC(=O)CC1 238459569 573633388 /nfs/dbraw/zinc/63/33/88/573633388.db2.gz CFUMJJBQIDTGCT-UHFFFAOYSA-N 0 0 140.258 1.763 10 30 ADEERN CC[N@@H+]1CCCCC[C@H]1C=O 211971278 573633484 /nfs/dbraw/zinc/63/34/84/573633484.db2.gz ACUNZDCXXMLDOY-VIFPVBQESA-N 0 0 155.241 1.450 10 30 ADEERN Cc1cscc1C(=NN)NC(C)C 86816918 573633566 /nfs/dbraw/zinc/63/35/66/573633566.db2.gz AQYHDZMPBNLABM-UHFFFAOYSA-N 0 0 197.307 1.675 10 30 ADEERN COc1ccc(F)cc1C(=O)[C@H]1CO1 259143976 573633569 /nfs/dbraw/zinc/63/35/69/573633569.db2.gz KBJYVMWJBNYXOT-SECBINFHSA-N 0 0 196.177 1.416 10 30 ADEERN CN(C)c1ccc([C@H](O)CC#N)cc1 75579865 573633589 /nfs/dbraw/zinc/63/35/89/573633589.db2.gz WEJBDRRMLHOIRE-LLVKDONJSA-N 0 0 190.246 1.700 10 30 ADEERN C[C@@H](C=O)Cc1ccc(F)c(O)c1 238459630 573633681 /nfs/dbraw/zinc/63/36/81/573633681.db2.gz IKDLZMFDYHIWHI-SSDOTTSWSA-N 0 0 182.194 1.909 10 30 ADEERN C=CCN[C@@](C)(C#N)[C@@H]1CCCO1 393544907 573633721 /nfs/dbraw/zinc/63/37/21/573633721.db2.gz CQIRUXSCADUPPX-UWVGGRQHSA-N 0 0 180.251 1.223 10 30 ADEERN N#CCc1ccc(O)cc1C=O 258074564 573633727 /nfs/dbraw/zinc/63/37/27/573633727.db2.gz UVEPIFXPUSSXPS-UHFFFAOYSA-N 0 0 161.160 1.271 10 30 ADEERN C=C[C@]1(CO)CCC[C@H](C)[C@@H]1O 238454535 573633733 /nfs/dbraw/zinc/63/37/33/573633733.db2.gz WVQZPPBUWWSMIX-LPEHRKFASA-N 0 0 170.252 1.332 10 30 ADEERN CC1=C(N)CC[C@](C)(CCC#N)C1=O 75580946 573633756 /nfs/dbraw/zinc/63/37/56/573633756.db2.gz UNZNYYRRVRTKNI-NSHDSACASA-N 0 0 192.262 1.892 10 30 ADEERN C[C@@H](C=O)Cc1ccc(F)c(N)c1 238459616 573633774 /nfs/dbraw/zinc/63/37/74/573633774.db2.gz WTLBGBKUVQWVSY-SSDOTTSWSA-N 0 0 181.210 1.785 10 30 ADEERN CC[C@@H](C#N)NC[C@H]1C[C@H]2CC[C@@H]1O2 393500511 573633793 /nfs/dbraw/zinc/63/37/93/573633793.db2.gz ZHOAGPRKDPDFBR-YTWAJWBKSA-N 0 0 194.278 1.446 10 30 ADEERN C=CO[C@@H](C)C#CC(C)(C)C=O 238459481 573633844 /nfs/dbraw/zinc/63/38/44/573633844.db2.gz UIJLCWNVIDKGOP-VIFPVBQESA-N 0 0 166.220 1.764 10 30 ADEERN C[C@@](C#N)(NC(N)=O)C1=CCCCC1 75581380 573633876 /nfs/dbraw/zinc/63/38/76/573633876.db2.gz YQPBZNUWNUZXNG-JTQLQIEISA-N 0 0 193.250 1.437 10 30 ADEERN NN=Cc1ccc(F)cc1 254750823 573633880 /nfs/dbraw/zinc/63/38/80/573633880.db2.gz DTWXQPNQLDOYHA-UHFFFAOYSA-N 0 0 138.145 1.118 10 30 ADEERN CN[C@H](C=O)c1ccccc1OC 259143337 573633923 /nfs/dbraw/zinc/63/39/23/573633923.db2.gz CFAFARKZFIDBGO-SECBINFHSA-N 0 0 179.219 1.155 10 30 ADEERN N#Cc1ccnc(NCCCF)c1 306166438 573633936 /nfs/dbraw/zinc/63/39/36/573633936.db2.gz CXMPLBBVRQAIGC-UHFFFAOYSA-N 0 0 179.198 1.725 10 30 ADEERN Cc1ccc(S(=O)(=O)CCC#N)o1 259144172 573633938 /nfs/dbraw/zinc/63/39/38/573633938.db2.gz UCITTWITVURTBM-UHFFFAOYSA-N 0 0 199.231 1.275 10 30 ADEERN Cc1nc(C)c([C@@H]2CC[C@@H](C#N)N2)o1 259535593 573633957 /nfs/dbraw/zinc/63/39/57/573633957.db2.gz CDEZBCBSRJTZDX-IUCAKERBSA-N 0 0 191.234 1.608 10 30 ADEERN CO[C@](C)(C=O)[C@H]1CCCSC1 257835083 573634011 /nfs/dbraw/zinc/63/40/11/573634011.db2.gz KOSYDCGHGVOFPR-DTWKUNHWSA-N 0 0 188.292 1.734 10 30 ADEERN C=CCO[C@@H](C)CC#C[C@H](C)O 238477968 573634154 /nfs/dbraw/zinc/63/41/54/573634154.db2.gz UDOOMNJJWWFNPF-UWVGGRQHSA-N 0 0 168.236 1.352 10 30 ADEERN N#Cc1cc(F)c([N+](=O)[O-])cc1C#N 306169132 573634155 /nfs/dbraw/zinc/63/41/55/573634155.db2.gz AABFDFHAWYLYCB-UHFFFAOYSA-N 0 0 191.121 1.477 10 30 ADEERN CCC1(C2(C#N)CC2)COC1 258826458 573634338 /nfs/dbraw/zinc/63/43/38/573634338.db2.gz ZBHFUUQVCBSFDI-UHFFFAOYSA-N 0 0 151.209 1.717 10 30 ADEERN N#Cc1oncc1C(F)(F)F 259538418 573634287 /nfs/dbraw/zinc/63/42/87/573634287.db2.gz ZLHSHMBGWHPPLV-UHFFFAOYSA-N 0 0 162.070 1.565 10 30 ADEERN Cc1cscc1C(=NN)NC1CC1 86816920 573634290 /nfs/dbraw/zinc/63/42/90/573634290.db2.gz WSMXUOQSNRWURO-UHFFFAOYSA-N 0 0 195.291 1.429 10 30 ADEERN CC(C)[C@@H](C#N)N1CCC(CO)CC1 259535966 573635145 /nfs/dbraw/zinc/63/51/45/573635145.db2.gz SBFISASFHAUSAP-LLVKDONJSA-N 0 0 196.294 1.239 10 30 ADEERN C[C@@H](C=O)Cc1ccc(N)c(F)c1 238460621 573635202 /nfs/dbraw/zinc/63/52/02/573635202.db2.gz ZPTSEMFWZLQROX-SSDOTTSWSA-N 0 0 181.210 1.785 10 30 ADEERN C#CC[C@@H](NN)[C@@H](C)CCC 126692234 573635312 /nfs/dbraw/zinc/63/53/12/573635312.db2.gz RLPXWZUDDICGLD-DTWKUNHWSA-N 0 0 154.257 1.278 10 30 ADEERN CC[C@@H](C#N)N1CCCC[C@@H]1C=O 107602414 573635291 /nfs/dbraw/zinc/63/52/91/573635291.db2.gz ZQEKARDAHZCHQF-VHSXEESVSA-N 0 0 180.251 1.342 10 30 ADEERN C[C@@H](C=O)Cc1ccc(F)cc1O 238460220 573635313 /nfs/dbraw/zinc/63/53/13/573635313.db2.gz KRNAJAJZFRPIEM-SSDOTTSWSA-N 0 0 182.194 1.909 10 30 ADEERN CO[C@@](C)(CC=O)c1cccc(O)c1 257835016 573635355 /nfs/dbraw/zinc/63/53/55/573635355.db2.gz KMBWZGIENRMAAA-NSHDSACASA-N 0 0 194.230 1.843 10 30 ADEERN C#CC[C@]1(OC(N)=O)CCC[C@@H]1C 238466317 573635361 /nfs/dbraw/zinc/63/53/61/573635361.db2.gz CMAKXZBYRUSPCQ-WPRPVWTQSA-N 0 0 181.235 1.664 10 30 ADEERN C=C[C@H](C)[C@H](C)C(N)=CC(=O)OCC 238292404 573635363 /nfs/dbraw/zinc/63/53/63/573635363.db2.gz NCNXAHVVXCEIJD-FANYHQJGSA-N 0 0 197.278 1.850 10 30 ADEERN Cc1ccc(CC#N)c2c1OCCO2 258072753 573635416 /nfs/dbraw/zinc/63/54/16/573635416.db2.gz MJKNREWGDGRMCA-UHFFFAOYSA-N 0 0 189.214 1.832 10 30 ADEERN c1cc(CC[C@@H]2CO2)ccn1 107548553 573635460 /nfs/dbraw/zinc/63/54/60/573635460.db2.gz UGTQDMXLBBJQQC-SECBINFHSA-N 0 0 149.193 1.413 10 30 ADEERN CCCn1nc(C#N)cc1C#N 259616840 573635495 /nfs/dbraw/zinc/63/54/95/573635495.db2.gz FMTIRRLRAGSVBE-UHFFFAOYSA-N 0 0 160.180 1.036 10 30 ADEERN C[C@H](NC(=O)C#N)c1ccccc1 238460721 573635527 /nfs/dbraw/zinc/63/55/27/573635527.db2.gz QEFBKJLLQSYOMA-QMMMGPOBSA-N 0 0 174.203 1.387 10 30 ADEERN CC(C)[C@H](C#N)N1CCC(CO)CC1 259535969 573635531 /nfs/dbraw/zinc/63/55/31/573635531.db2.gz SBFISASFHAUSAP-NSHDSACASA-N 0 0 196.294 1.239 10 30 ADEERN CCCCC#C/C=C/C(N)=O 211975013 573635556 /nfs/dbraw/zinc/63/55/56/573635556.db2.gz OOMMQDXVUHFDBF-BQYQJAHWSA-N 0 0 151.209 1.222 10 30 ADEERN N#CC1(CN2CCCC2=O)CCCC1 260399994 573635604 /nfs/dbraw/zinc/63/56/04/573635604.db2.gz OJUGKEVXEOCUBU-UHFFFAOYSA-N 0 0 192.262 1.693 10 30 ADEERN C#CC[C@@H](O)COCCCCOC=C 238689205 573635696 /nfs/dbraw/zinc/63/56/96/573635696.db2.gz IJWHJQIXKGSVSP-LLVKDONJSA-N 0 0 198.262 1.328 10 30 ADEERN CC[C@H](CC#N)N1C(=O)C[C@@H](C)C1=O 107585169 573635708 /nfs/dbraw/zinc/63/57/08/573635708.db2.gz WQNGGGFMDTVXEF-HTQZYQBOSA-N 0 0 194.234 1.074 10 30 ADEERN C=C(C)/C(C)=C\[C@@H](C)O 238477198 573635747 /nfs/dbraw/zinc/63/57/47/573635747.db2.gz AOHAARDZXCCNDH-GRKOMRHMSA-N 0 0 126.199 1.890 10 30 ADEERN Cc1nc(C)c([C@@H]2CC[C@H](C#N)N2)o1 259535587 573635775 /nfs/dbraw/zinc/63/57/75/573635775.db2.gz CDEZBCBSRJTZDX-BDAKNGLRSA-N 0 0 191.234 1.608 10 30 ADEERN Cc1cccnc1[C@@H]1CO1 238461197 573637152 /nfs/dbraw/zinc/63/71/52/573637152.db2.gz PCSFPJMTWSXZNY-ZETCQYMHSA-N 0 0 135.166 1.461 10 30 ADEERN Cc1ccc2nc(CS)nn2c1 259535723 573637174 /nfs/dbraw/zinc/63/71/74/573637174.db2.gz QPMXHSVHBDZGKY-UHFFFAOYSA-N 0 0 179.248 1.468 10 30 ADEERN C=C[C@@]1(C)CC(=O)CC[C@H]1O 238464706 573636708 /nfs/dbraw/zinc/63/67/08/573636708.db2.gz JHTMBZKFISSSCW-BDAKNGLRSA-N 0 0 154.209 1.293 10 30 ADEERN C#CCCCC(=O)[C@@H](OC)C1CC1 132125221 573636724 /nfs/dbraw/zinc/63/67/24/573636724.db2.gz RHCRMHOTCMRNAC-NSHDSACASA-N 0 0 180.247 1.784 10 30 ADEERN C[C@](C#N)(NC(N)=O)C1=CCCCC1 75581379 573636751 /nfs/dbraw/zinc/63/67/51/573636751.db2.gz YQPBZNUWNUZXNG-SNVBAGLBSA-N 0 0 193.250 1.437 10 30 ADEERN Cc1nc(C)c([C@H]2CC[C@@H](C#N)N2)o1 259535590 573636759 /nfs/dbraw/zinc/63/67/59/573636759.db2.gz CDEZBCBSRJTZDX-DTWKUNHWSA-N 0 0 191.234 1.608 10 30 ADEERN C#CCN(C)C(=O)CC(C)(C)C 130646577 573636786 /nfs/dbraw/zinc/63/67/86/573636786.db2.gz FVRIFKCDSULFSM-UHFFFAOYSA-N 0 0 167.252 1.514 10 30 ADEERN C[C@@H](C=O)Cc1ccc(F)cc1N 238460202 573636863 /nfs/dbraw/zinc/63/68/63/573636863.db2.gz OXEZULBWXKFDIJ-SSDOTTSWSA-N 0 0 181.210 1.785 10 30 ADEERN CO[C@](C)(CC=O)c1cccc(O)c1 257835015 573636934 /nfs/dbraw/zinc/63/69/34/573636934.db2.gz KMBWZGIENRMAAA-LLVKDONJSA-N 0 0 194.230 1.843 10 30 ADEERN C=C(C)CC(=O)[C@H](OC)C1CC1 132133003 573636936 /nfs/dbraw/zinc/63/69/36/573636936.db2.gz VZVZFWADITWWET-SNVBAGLBSA-N 0 0 168.236 1.947 10 30 ADEERN Cc1ncc(C(F)F)c(CO)c1C#N 238460307 573636945 /nfs/dbraw/zinc/63/69/45/573636945.db2.gz QWSGSLRPOZFZCM-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN C#CCOC[C@H](O)C[C@H]1C=CCCC1 238688826 573636967 /nfs/dbraw/zinc/63/69/67/573636967.db2.gz ZYVFARJQFVOSKM-NWDGAFQWSA-N 0 0 194.274 1.744 10 30 ADEERN Cc1ccc([C@H](N)C=O)cc1 259147138 573636983 /nfs/dbraw/zinc/63/69/83/573636983.db2.gz CZJGPAHJQBRACU-SECBINFHSA-N 0 0 149.193 1.194 10 30 ADEERN C=C(C)[C@]1(O)C(=O)CC[C@@H]1C 238476438 573637009 /nfs/dbraw/zinc/63/70/09/573637009.db2.gz KERCCIMANSSNEK-IONNQARKSA-N 0 0 154.209 1.293 10 30 ADEERN Cc1cscc1[C@H](N)CC#N 238460654 573637035 /nfs/dbraw/zinc/63/70/35/573637035.db2.gz FQOOKKMAGZOTRD-MRVPVSSYSA-N 0 0 166.249 1.970 10 30 ADEERN CN1CCNc2ccc(C#N)cc21 259146427 573639997 /nfs/dbraw/zinc/63/99/97/573639997.db2.gz BLGINMUAMFTSIU-UHFFFAOYSA-N 0 0 173.219 1.420 10 30 ADEERN C=CC[C@@]1(C)CO[C@H](O)C1 238471072 573637088 /nfs/dbraw/zinc/63/70/88/573637088.db2.gz LDCGAUIZEHHQRJ-JGVFFNPUSA-N 0 0 142.198 1.308 10 30 ADEERN C[C@]1(O)CC[C@H]2CC(=O)C=C21 238460923 573637104 /nfs/dbraw/zinc/63/71/04/573637104.db2.gz WENSNIUSDAAXTB-RCOVLWMOSA-N 0 0 152.193 1.047 10 30 ADEERN N/C(=N/O)[C@H]1CCOc2ccccc21 83791379 573639509 /nfs/dbraw/zinc/63/95/09/573639509.db2.gz BHBLNCAICYFHKE-QMMMGPOBSA-N 0 0 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/nfs/dbraw/zinc/64/38/61/573643861.db2.gz WIWNDGGRUGXCAB-IUCAKERBSA-N 0 0 154.209 1.699 10 30 ADEERN CCCC1(CC#N)COC1 258832003 573643873 /nfs/dbraw/zinc/64/38/73/573643873.db2.gz ZXAXBKMFRDSBOE-UHFFFAOYSA-N 0 0 139.198 1.717 10 30 ADEERN C[C@H]1CCC[C@](C)(C#N)C1=O 238463663 573643913 /nfs/dbraw/zinc/64/39/13/573643913.db2.gz MPIRFOFKWOSQOT-IONNQARKSA-N 0 0 151.209 1.905 10 30 ADEERN O=C[C@]1(O)CCCc2c(O)cccc21 257839134 573643938 /nfs/dbraw/zinc/64/39/38/573643938.db2.gz LNGYWBCDDVQIPM-LLVKDONJSA-N 0 0 192.214 1.115 10 30 ADEERN Cc1cnn(C)c1CN[C@H](C)CC#N 308653584 573643964 /nfs/dbraw/zinc/64/39/64/573643964.db2.gz MLFMYTRXSQPJQZ-SECBINFHSA-N 0 0 192.266 1.120 10 30 ADEERN O[C@H](CS)c1ccc2c(c1)CCO2 259149916 573643974 /nfs/dbraw/zinc/64/39/74/573643974.db2.gz KHKUOCRAXYTDHI-SECBINFHSA-N 0 0 196.271 1.585 10 30 ADEERN N#C[C@H](CO)c1ccncc1Cl 86841049 573644009 /nfs/dbraw/zinc/64/40/09/573644009.db2.gz BXHQCJXNQADDBC-ZCFIWIBFSA-N 0 0 182.610 1.334 10 30 ADEERN N#CCc1cnn(-c2ccccc2O)c1 257839469 573644027 /nfs/dbraw/zinc/64/40/27/573644027.db2.gz JNIIIWNEGATCIW-UHFFFAOYSA-N 0 0 199.213 1.644 10 30 ADEERN O=CCNCc1ccccc1F 258834037 573644052 /nfs/dbraw/zinc/64/40/52/573644052.db2.gz HIBSNTBMKMPGEW-UHFFFAOYSA-N 0 0 167.183 1.114 10 30 ADEERN Cc1ccc(CC#N)c(N)n1 238463499 573644080 /nfs/dbraw/zinc/64/40/80/573644080.db2.gz JXWDVWTZMSCCBQ-UHFFFAOYSA-N 0 0 147.181 1.038 10 30 ADEERN CC[C@H](CC=O)[C@@H]1C=CC(=O)O1 238297509 573644137 /nfs/dbraw/zinc/64/41/37/573644137.db2.gz FTILAAQHMYQUHK-SFYZADRCSA-N 0 0 168.192 1.083 10 30 ADEERN C[C@H](C#N)C[N@H+](CC(=O)[O-])C1CCC1 308654722 573644419 /nfs/dbraw/zinc/64/44/19/573644419.db2.gz MTPWEXDSKRWFFU-MRVPVSSYSA-N 0 0 196.250 1.085 10 30 ADEERN COc1cc(C#N)c(N)nc1C(F)F 238463513 573644159 /nfs/dbraw/zinc/64/41/59/573644159.db2.gz AGNGZFFBOUGCEB-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN C#CC[C@@](C)(O)c1cccc(N)c1 238463891 573644170 /nfs/dbraw/zinc/64/41/70/573644170.db2.gz NLVJUGUQKWLBOW-LLVKDONJSA-N 0 0 175.231 1.500 10 30 ADEERN Cc1ccc(CC(=O)C#N)c(Cl)n1 238463886 573644183 /nfs/dbraw/zinc/64/41/83/573644183.db2.gz QLNKWCVWQPWQCS-UHFFFAOYSA-N 0 0 194.621 1.679 10 30 ADEERN C=C(C)[C@H](C)O[C@@H](C)C(C)=O 238463855 573644279 /nfs/dbraw/zinc/64/42/79/573644279.db2.gz UCNMYVMVZFJQRB-IUCAKERBSA-N 0 0 156.225 1.945 10 30 ADEERN SCC[NH2+]Cc1ccncc1 107778945 573644286 /nfs/dbraw/zinc/64/42/86/573644286.db2.gz WKRHHYMLLPCOOA-UHFFFAOYSA-N 0 0 168.265 1.101 10 30 ADEERN CC[C@@H](C)[C@@H](C#N)N1CCN(C)CC1 83804613 573644316 /nfs/dbraw/zinc/64/43/16/573644316.db2.gz PJMGEMPVNFMQOT-GHMZBOCLSA-N 0 0 195.310 1.172 10 30 ADEERN C[C@@H]1[C@H]2C=CC=CC(=O)[C@H]21 238463979 573644371 /nfs/dbraw/zinc/64/43/71/573644371.db2.gz KUXDKUSSQYJUMT-BHNWBGBOSA-N 0 0 134.178 1.564 10 30 ADEERN C#CCN(C)C(=O)Cc1ccccc1 130662484 573644378 /nfs/dbraw/zinc/64/43/78/573644378.db2.gz HLEYCKMVYKNTFV-UHFFFAOYSA-N 0 0 187.242 1.321 10 30 ADEERN Cc1cc(C(=O)[C@@H]2CO2)ccc1F 259150008 573644489 /nfs/dbraw/zinc/64/44/89/573644489.db2.gz KJDHHAFHEROMMN-VIFPVBQESA-N 0 0 180.178 1.716 10 30 ADEERN COc1ccc2c(c1)CCC2=NO 263607109 573644518 /nfs/dbraw/zinc/64/45/18/573644518.db2.gz ROZVRQXOAGSIOW-UHFFFAOYSA-N 0 0 177.203 1.820 10 30 ADEERN O=C[C@@]1(O)CCCc2c(O)cccc21 257839138 573644573 /nfs/dbraw/zinc/64/45/73/573644573.db2.gz LNGYWBCDDVQIPM-NSHDSACASA-N 0 0 192.214 1.115 10 30 ADEERN C=C[C@@](C)(O)c1cccccc1=O 238463625 573644704 /nfs/dbraw/zinc/64/47/04/573644704.db2.gz FIBZINRKXBKINT-LLVKDONJSA-N 0 0 176.215 1.440 10 30 ADEERN CC1(C)CCCC[C@@]1(N)C#N 86847240 573644716 /nfs/dbraw/zinc/64/47/16/573644716.db2.gz PMSUOKHYGLPELQ-SECBINFHSA-N 0 0 152.241 1.808 10 30 ADEERN C=C[C@@](C)(O)c1ccccc1N 238463604 573644721 /nfs/dbraw/zinc/64/47/21/573644721.db2.gz SBBFKDVIZSBKRS-SNVBAGLBSA-N 0 0 163.220 1.662 10 30 ADEERN C=CCCCN(C)C(=O)CCC=O 308410181 573644750 /nfs/dbraw/zinc/64/47/50/573644750.db2.gz LGRRMWYCDFVGAL-UHFFFAOYSA-N 0 0 183.251 1.390 10 30 ADEERN Cc1occc1[C@@H](N)CC#N 238463829 573644756 /nfs/dbraw/zinc/64/47/56/573644756.db2.gz GWLKLVNLXBOMFZ-QMMMGPOBSA-N 0 0 150.181 1.502 10 30 ADEERN N#Cc1csc(CN2CCC2)c1 306434021 573644773 /nfs/dbraw/zinc/64/47/73/573644773.db2.gz YQYUOUMHJRNEOP-UHFFFAOYSA-N 0 0 178.260 1.825 10 30 ADEERN N#CCCCNc1cc[nH]c1 258832597 573644782 /nfs/dbraw/zinc/64/47/82/573644782.db2.gz BIOQBWCBLFUHLL-UHFFFAOYSA-N 0 0 149.197 1.730 10 30 ADEERN C#CC[C@@H](CCCCCC)NN 126731701 573650361 /nfs/dbraw/zinc/65/03/61/573650361.db2.gz ZJKLCAGPLIKIPH-JTQLQIEISA-N 0 0 168.284 1.812 10 30 ADEERN CN1CCN([C@@H](C#N)C(C)(C)C)CC1 83804594 573644931 /nfs/dbraw/zinc/64/49/31/573644931.db2.gz PBLKNTFKJMHBOK-JTQLQIEISA-N 0 0 195.310 1.172 10 30 ADEERN COc1cc(C#N)c(N)c(C(F)F)n1 238463438 573644912 /nfs/dbraw/zinc/64/49/12/573644912.db2.gz RBXXDVHOLIZEHN-UHFFFAOYSA-N 0 0 199.160 1.482 10 30 ADEERN C=C[C@@](C)(O)/C=C/Br 238463584 573644953 /nfs/dbraw/zinc/64/49/53/573644953.db2.gz ABPCAIKOTQEHTD-BMMSZFGTSA-N 0 0 177.041 1.832 10 30 ADEERN CN[C@H](C=O)c1ccc(Cl)cc1 259539485 573645002 /nfs/dbraw/zinc/64/50/02/573645002.db2.gz VCPAEJCGJWSKEG-SECBINFHSA-N 0 0 183.638 1.799 10 30 ADEERN OCc1ccc(OCC[C@H]2CO2)cc1 308654058 573645004 /nfs/dbraw/zinc/64/50/04/573645004.db2.gz MHMDRCWWHHVAEI-NSHDSACASA-N 0 0 194.230 1.347 10 30 ADEERN C[C@@H](C=O)Cc1cccc(O)c1O 238462547 573645022 /nfs/dbraw/zinc/64/50/22/573645022.db2.gz WGAZMNGDEDSJKS-SSDOTTSWSA-N 0 0 180.203 1.475 10 30 ADEERN CN(C)c1cccc2c1[C@H](C=O)CC2 257838555 573645024 /nfs/dbraw/zinc/64/50/24/573645024.db2.gz LJASMZKBVRIPMI-JTQLQIEISA-N 0 0 189.258 1.981 10 30 ADEERN Cc1cc(-c2ccnc(C#N)c2)nn1C 259540453 573645071 /nfs/dbraw/zinc/64/50/71/573645071.db2.gz CLONUKNZAWDMFF-UHFFFAOYSA-N 0 0 198.229 1.662 10 30 ADEERN N#C[C@@H](CO)c1ccncc1Cl 86841052 573645106 /nfs/dbraw/zinc/64/51/06/573645106.db2.gz BXHQCJXNQADDBC-LURJTMIESA-N 0 0 182.610 1.334 10 30 ADEERN COc1cc(C[C@@H](N)C#N)ccc1F 259540507 573645109 /nfs/dbraw/zinc/64/51/09/573645109.db2.gz CLYACXMKEMLNBA-MRVPVSSYSA-N 0 0 194.209 1.228 10 30 ADEERN Cc1nc(-c2noc(C#N)c2C)no1 259540957 573645126 /nfs/dbraw/zinc/64/51/26/573645126.db2.gz VBKVOBGLVPQGBW-UHFFFAOYSA-N 0 0 190.162 1.213 10 30 ADEERN Cc1cn(C)c(-c2cc(C#N)on2)n1 259540930 573645181 /nfs/dbraw/zinc/64/51/81/573645181.db2.gz VATRKFDCPQFTIP-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN C[C@H]1CC(C)(C)C(C=O)=C1O 238462621 573645213 /nfs/dbraw/zinc/64/52/13/573645213.db2.gz QBWXNRRHRCRQQG-BQBZGAKWSA-N 0 0 154.209 1.437 10 30 ADEERN Cc1nc([C@H](C)C#N)co1 82410879 573645244 /nfs/dbraw/zinc/64/52/44/573645244.db2.gz LSOOQCMBYTVALY-RXMQYKEDSA-N 0 0 136.154 1.610 10 30 ADEERN Cc1cc([C@@H](C)C#N)on1 82410882 573645277 /nfs/dbraw/zinc/64/52/77/573645277.db2.gz RXWAMPONWITQID-YFKPBYRVSA-N 0 0 136.154 1.610 10 30 ADEERN C[C@@H]1C[C@H]2C=CC(=O)[C@H]21 238462679 573645318 /nfs/dbraw/zinc/64/53/18/573645318.db2.gz PULRUFFHLLFDBT-JKMUOGBPSA-N 0 0 122.167 1.398 10 30 ADEERN C#CCN(C)C(=O)CSC(C)(C)C 130658147 573645332 /nfs/dbraw/zinc/64/53/32/573645332.db2.gz BMNMGSRIVLWTSM-UHFFFAOYSA-N 0 0 199.319 1.610 10 30 ADEERN C[C@H](Cc1ccccc1)C(=O)C#N 238462657 573645383 /nfs/dbraw/zinc/64/53/83/573645383.db2.gz ZVGKOWNNRNXJAT-SECBINFHSA-N 0 0 173.215 1.958 10 30 ADEERN Cc1occc1[C@@H]1CO1 238464024 573645423 /nfs/dbraw/zinc/64/54/23/573645423.db2.gz FMNQHVUAPCYMKU-ZETCQYMHSA-N 0 0 124.139 1.659 10 30 ADEERN CC(=O)CC1=C(C)C[C@H](C)C1=O 238463731 573645431 /nfs/dbraw/zinc/64/54/31/573645431.db2.gz AYPWNJBJIJYSRO-ZETCQYMHSA-N 0 0 166.220 1.891 10 30 ADEERN C=CCNC1=N[C@H](C)C(=C)S1 238463104 573645444 /nfs/dbraw/zinc/64/54/44/573645444.db2.gz FSTIFLFRCNHPHQ-ZCFIWIBFSA-N 0 0 168.265 1.767 10 30 ADEERN C=C(C#C[Si](C)(C)C)CCO 224491676 573645477 /nfs/dbraw/zinc/64/54/77/573645477.db2.gz YCYKWWIBFKDIKG-UHFFFAOYSA-N 0 0 168.312 1.806 10 30 ADEERN N#CCc1cc(-c2cncnc2)ccn1 259539170 573645611 /nfs/dbraw/zinc/64/56/11/573645611.db2.gz CKSHTKGLBDTCJE-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN CC(C)c1noc(C#N)n1 82410829 573645631 /nfs/dbraw/zinc/64/56/31/573645631.db2.gz VVHCECOFLWZEJF-UHFFFAOYSA-N 0 0 137.142 1.065 10 30 ADEERN Cc1[nH]cc(C(F)F)c(=O)c1C#N 238463022 573645641 /nfs/dbraw/zinc/64/56/41/573645641.db2.gz KDZPTODHYAPRNM-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN C=C(C)C(=O)[C@H](OCC)C1CC1 132173911 573645691 /nfs/dbraw/zinc/64/56/91/573645691.db2.gz NIDGBGANSRBJLW-SNVBAGLBSA-N 0 0 168.236 1.947 10 30 ADEERN C[C@H]1CCC[C@](C)(C=O)C1=O 238463854 573645732 /nfs/dbraw/zinc/64/57/32/573645732.db2.gz IUJVFTGOGKPVBR-IONNQARKSA-N 0 0 154.209 1.581 10 30 ADEERN C[C@@H](F)[C@H](C=O)C1CC1 257839094 573646707 /nfs/dbraw/zinc/64/67/07/573646707.db2.gz NCYOVCYEDPMTAN-VDTYLAMSSA-N 0 0 130.162 1.570 10 30 ADEERN COc1cc(C)cc(C)c1[C@H](N)C#N 259152746 573645747 /nfs/dbraw/zinc/64/57/47/573645747.db2.gz UWQZRJRVGVDGKM-SECBINFHSA-N 0 0 190.246 1.835 10 30 ADEERN Cc1ccc(CC#CCO)cc1 238463262 573645859 /nfs/dbraw/zinc/64/58/59/573645859.db2.gz CHLZIWQROQBJFG-UHFFFAOYSA-N 0 0 160.216 1.533 10 30 ADEERN Cc1ccccc1C(=O)[C@@H](N)C#N 238464049 573646000 /nfs/dbraw/zinc/64/60/00/573646000.db2.gz MFJBIENKQJZWJT-VIFPVBQESA-N 0 0 174.203 1.029 10 30 ADEERN CC1=CC(O)=C(C=O)[C@@H](C)C1 238464005 573646014 /nfs/dbraw/zinc/64/60/14/573646014.db2.gz RWPGBMPFYACFFW-YUMQZZPRSA-N 0 0 152.193 1.357 10 30 ADEERN Fc1ccc(CNCS)cc1F 258830360 573646033 /nfs/dbraw/zinc/64/60/33/573646033.db2.gz BGRVKVCTNJNEMV-UHFFFAOYSA-N 0 0 189.230 1.942 10 30 ADEERN OCc1ccc(OCC[C@@H]2CO2)cc1 308654057 573646069 /nfs/dbraw/zinc/64/60/69/573646069.db2.gz MHMDRCWWHHVAEI-LLVKDONJSA-N 0 0 194.230 1.347 10 30 ADEERN CC(=O)OC1=C(C)C[C@H](C)C1=O 238463815 573646130 /nfs/dbraw/zinc/64/61/30/573646130.db2.gz FYWQKTPVVJLSQS-YFKPBYRVSA-N 0 0 168.192 1.432 10 30 ADEERN C#CCN(C)C(=O)Cc1ccsc1 130656853 573646131 /nfs/dbraw/zinc/64/61/31/573646131.db2.gz CGBXYVZDEKCMJS-UHFFFAOYSA-N 0 0 193.271 1.382 10 30 ADEERN C[C@H]1CCC(=O)[C@@H](C#N)C1 82410795 573647084 /nfs/dbraw/zinc/64/70/84/573647084.db2.gz QOKHUASEASRYEC-NKWVEPMBSA-N 0 0 137.182 1.515 10 30 ADEERN CCC(C#N)(CC)N1CCN(C)CC1 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/nfs/dbraw/zinc/65/39/40/573653940.db2.gz FXWSWJNOQCNAPQ-UHFFFAOYSA-N 0 0 149.197 1.480 10 30 ADEERN C=C(CO)C[C@@H]1C[C@H]1C 238458286 573653992 /nfs/dbraw/zinc/65/39/92/573653992.db2.gz AIOBPOJFBRRRES-HTQZYQBOSA-N 0 0 126.199 1.581 10 30 ADEERN CC1(C)CC[C@H]2O[C@H]21 86857536 573654044 /nfs/dbraw/zinc/65/40/44/573654044.db2.gz BWQNASGEVKGYEB-PHDIDXHHSA-N 0 0 112.172 1.574 10 30 ADEERN N#C[C@H]1Cc2c(ccc(N)c2F)S1 259543016 573654182 /nfs/dbraw/zinc/65/41/82/573654182.db2.gz ZVGFHEZUDITSMO-RXMQYKEDSA-N 0 0 194.234 1.948 10 30 ADEERN C#CCCC[C@@]1(CO)CCCC1=O 238690680 573654211 /nfs/dbraw/zinc/65/42/11/573654211.db2.gz GCEPCOQWUYMTMJ-NSHDSACASA-N 0 0 180.247 1.522 10 30 ADEERN Cc1ccc(C#N)c(C[NH3+])c1C(=O)[O-] 307114431 573654223 /nfs/dbraw/zinc/65/42/23/573654223.db2.gz TVRVXULJYLNNKV-UHFFFAOYSA-N 0 0 190.202 1.024 10 30 ADEERN CN(CCCS)c1cc[nH]c1 258844177 573654306 /nfs/dbraw/zinc/65/43/06/573654306.db2.gz IHLMGGSTZFDHLN-UHFFFAOYSA-N 0 0 170.281 1.771 10 30 ADEERN CN(c1cc[nH]c1)C(C)(C)C#N 258839990 573654319 /nfs/dbraw/zinc/65/43/19/573654319.db2.gz QSXXCBLZILLDQH-UHFFFAOYSA-N 0 0 163.224 1.753 10 30 ADEERN CCc1c(C#N)n[nH]c1-c1cccnc1 259542955 573654368 /nfs/dbraw/zinc/65/43/68/573654368.db2.gz ZUFCBQTULVXWNW-UHFFFAOYSA-N 0 0 198.229 1.906 10 30 ADEERN Cc1ccnc(N(CC#N)C(C)C)n1 259542249 573654463 /nfs/dbraw/zinc/65/44/63/573654463.db2.gz SSKRQZIUSSNONW-UHFFFAOYSA-N 0 0 190.250 1.523 10 30 ADEERN Cc1cc([C@H](C=O)N(C)C)ccc1F 259543540 573654512 /nfs/dbraw/zinc/65/45/12/573654512.db2.gz NYHAXLRYJJLYPD-NSHDSACASA-N 0 0 195.237 1.936 10 30 ADEERN COc1cccc2nc(C#N)cnc12 307115401 573654656 /nfs/dbraw/zinc/65/46/56/573654656.db2.gz UCWJQJHQUMXSNW-UHFFFAOYSA-N 0 0 185.186 1.510 10 30 ADEERN COc1ccc(CNCC#N)cc1F 258844752 573654661 /nfs/dbraw/zinc/65/46/61/573654661.db2.gz RIQFCEPZKSDFCA-UHFFFAOYSA-N 0 0 194.209 1.447 10 30 ADEERN C=C[C@@H]1[C@H](C)[C@@H]1CO 238458469 573657078 /nfs/dbraw/zinc/65/70/78/573657078.db2.gz PUBUIAONXPEFRD-XVMARJQXSA-N 0 0 112.172 1.047 10 30 ADEERN C/N=C(\SC)c1ccncc1 258505369 573657090 /nfs/dbraw/zinc/65/70/90/573657090.db2.gz BDWLOMHLZWYDLJ-HJWRWDBZSA-N 0 0 166.249 1.821 10 30 ADEERN CSC(=N[C@@H](C)C(C)C)NC#N 83824194 573666747 /nfs/dbraw/zinc/66/67/47/573666747.db2.gz VGKIIOURLHLTID-ZETCQYMHSA-N 0 0 185.296 1.821 10 30 ADEERN O=CCCc1ccc2c(c1)CCOC2 258083423 573657950 /nfs/dbraw/zinc/65/79/50/573657950.db2.gz NKLFNQWEUXEREV-UHFFFAOYSA-N 0 0 190.242 1.891 10 30 ADEERN N#Cc1[nH]ccc1Cc1cscn1 259544297 573658000 /nfs/dbraw/zinc/65/80/00/573658000.db2.gz CWHHRAIBBMHIPF-UHFFFAOYSA-N 0 0 189.243 1.934 10 30 ADEERN CC(C)(CCC#N)C1OCC(O)CO1 144622791 573658065 /nfs/dbraw/zinc/65/80/65/573658065.db2.gz OEJTYVQYIFDYBL-UHFFFAOYSA-N 0 0 199.250 1.050 10 30 ADEERN CC[C@@H](C#N)C(=O)c1ccccn1 259153514 573658045 /nfs/dbraw/zinc/65/80/45/573658045.db2.gz ODRLTKIRKFOQSD-QMMMGPOBSA-N 0 0 174.203 1.814 10 30 ADEERN N#C[C@@H]1Cc2c(ccc(Cl)c2N)O1 259544187 573658937 /nfs/dbraw/zinc/65/89/37/573658937.db2.gz ZZUAOSHQXJEIDL-YFKPBYRVSA-N 0 0 194.621 1.749 10 30 ADEERN C#CC[C@@H](C[C@@H](C)C(C)(C)C)NN 126739022 573660236 /nfs/dbraw/zinc/66/02/36/573660236.db2.gz RSYMDEYLZLIZBL-ZJUUUORDSA-N 0 0 182.311 1.914 10 30 ADEERN C[C@@H](C#N)Cn1nc2ccccc2n1 107838520 573659797 /nfs/dbraw/zinc/65/97/97/573659797.db2.gz NURZCCNCSLYIAX-QMMMGPOBSA-N 0 0 186.218 1.591 10 30 ADEERN C[C@]1(CCC#N)CC=C(N)C(=O)C1 238471975 573659802 /nfs/dbraw/zinc/65/98/02/573659802.db2.gz AMQUXWHYMZIMSA-JTQLQIEISA-N 0 0 178.235 1.502 10 30 ADEERN CC(C)(C#N)C(=O)Nc1cc[nH]c1 258851800 573659811 /nfs/dbraw/zinc/65/98/11/573659811.db2.gz DPNDSFNIEZIFDU-UHFFFAOYSA-N 0 0 177.207 1.503 10 30 ADEERN Cc1sc(N)nc1CC#N 238472379 573659817 /nfs/dbraw/zinc/65/98/17/573659817.db2.gz DOSUDUVYSCMRQR-UHFFFAOYSA-N 0 0 153.210 1.100 10 30 ADEERN CC(C)[C@H]1OC[C@H](CC#N)O1 258846540 573659818 /nfs/dbraw/zinc/65/98/18/573659818.db2.gz SGHDXMBGUMWLDB-YUMQZZPRSA-N 0 0 155.197 1.298 10 30 ADEERN CCn1oc(=O)c2cc(C#N)ccc21 257842755 573659821 /nfs/dbraw/zinc/65/98/21/573659821.db2.gz MRHDXJDJBNKYSW-UHFFFAOYSA-N 0 0 188.186 1.486 10 30 ADEERN N#CCNCCc1cc(F)ccc1F 258849564 573659860 /nfs/dbraw/zinc/65/98/60/573659860.db2.gz RRQPEQXZTPFWGE-UHFFFAOYSA-N 0 0 196.200 1.620 10 30 ADEERN COc1ccc(C)cc1NC(=O)C#N 258851127 573659937 /nfs/dbraw/zinc/65/99/37/573659937.db2.gz XPOZYHXMEPMZSL-UHFFFAOYSA-N 0 0 190.202 1.466 10 30 ADEERN OC[C@@H](CS)c1ccncc1 258413240 573659970 /nfs/dbraw/zinc/65/99/70/573659970.db2.gz VPWVTXQYKRGBJP-QMMMGPOBSA-N 0 0 169.249 1.087 10 30 ADEERN CN[C@@]1(C#N)CCCC1(C)C 86866005 573660001 /nfs/dbraw/zinc/66/00/01/573660001.db2.gz QNBFGADAXPGEQB-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN O=C[C@H]1NCCc2cc(F)cc(F)c21 75641510 573660029 /nfs/dbraw/zinc/66/00/29/573660029.db2.gz OCSXYIXSOGXWHR-SECBINFHSA-N 0 0 197.184 1.351 10 30 ADEERN CC[C@H](C#N)C(=O)c1ccccn1 259153510 573660038 /nfs/dbraw/zinc/66/00/38/573660038.db2.gz ODRLTKIRKFOQSD-MRVPVSSYSA-N 0 0 174.203 1.814 10 30 ADEERN C[C@]1(CC=O)N=C1c1ccccc1 238471804 573660065 /nfs/dbraw/zinc/66/00/65/573660065.db2.gz BEVBQFCLPPJGAU-LLVKDONJSA-N 0 0 173.215 1.837 10 30 ADEERN Cc1cncc2c1[C@H](C#N)NCC2 259544895 573660131 /nfs/dbraw/zinc/66/01/31/573660131.db2.gz BDBYSOUAPNRQDC-VIFPVBQESA-N 0 0 173.219 1.100 10 30 ADEERN N#Cc1cc(N2CCCC2)sn1 259544695 573660143 /nfs/dbraw/zinc/66/01/43/573660143.db2.gz CKTAWTZYOZZZJX-UHFFFAOYSA-N 0 0 179.248 1.615 10 30 ADEERN C#CCN[C@]1(C#N)CCCC1(C)C 86866079 573660166 /nfs/dbraw/zinc/66/01/66/573660166.db2.gz AFSPSLOYMVMCKC-NSHDSACASA-N 0 0 176.263 1.682 10 30 ADEERN N#C[C@@H](C[NH3+])Cc1ccsc1 259544299 573660242 /nfs/dbraw/zinc/66/02/42/573660242.db2.gz AYTNAODPVWIQDD-MRVPVSSYSA-N 0 0 166.249 1.389 10 30 ADEERN C[C@]1(CC=O)CCCC[C@H]1O 238471670 573660260 /nfs/dbraw/zinc/66/02/60/573660260.db2.gz BEOZEEMJEZURAM-RKDXNWHRSA-N 0 0 156.225 1.517 10 30 ADEERN CC(C)c1c(C#N)c(C=O)cn1C 259544315 573660275 /nfs/dbraw/zinc/66/02/75/573660275.db2.gz AZBDRMIUYIXIKD-UHFFFAOYSA-N 0 0 176.219 1.833 10 30 ADEERN Cc1ccc2nc(CC#N)nn2c1 107832187 573660279 /nfs/dbraw/zinc/66/02/79/573660279.db2.gz JFCOYLZPMLMQJL-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN N#C[C@H]1CCNc2ccc(O)cc2C1 259544338 573661127 /nfs/dbraw/zinc/66/11/27/573661127.db2.gz CJUMPXFYJQJRNQ-QMMMGPOBSA-N 0 0 188.230 1.890 10 30 ADEERN Cc1ccc(N(C)CCS)o1 258846203 573660399 /nfs/dbraw/zinc/66/03/99/573660399.db2.gz ILIBEKQLOGXINQ-UHFFFAOYSA-N 0 0 171.265 1.954 10 30 ADEERN COc1cccc(CC[NH2+]CC=O)c1 258846298 573661128 /nfs/dbraw/zinc/66/11/28/573661128.db2.gz IMDZZZGLXSZVHH-UHFFFAOYSA-N 0 0 193.246 1.026 10 30 ADEERN N#C[C@@H]1CCC[C@H](C(F)(F)F)N1 259617670 573660478 /nfs/dbraw/zinc/66/04/78/573660478.db2.gz GOCZFUBBCWRLRP-NTSWFWBYSA-N 0 0 178.157 1.583 10 30 ADEERN C[C@H](SC(N)=S)[C@H](C)C=O 238471603 573660507 /nfs/dbraw/zinc/66/05/07/573660507.db2.gz IEFVWUCBWILXTH-UHNVWZDZSA-N 0 0 177.294 1.187 10 30 ADEERN CC1(C)CCC[C@]1(N)C#N 86866000 573660553 /nfs/dbraw/zinc/66/05/53/573660553.db2.gz PNEGPOJHYFVBAB-QMMMGPOBSA-N 0 0 138.214 1.418 10 30 ADEERN Cc1ccccc1CNCS 258851103 573660562 /nfs/dbraw/zinc/66/05/62/573660562.db2.gz DJINEHZFVPIMQN-UHFFFAOYSA-N 0 0 167.277 1.972 10 30 ADEERN CC#CCNCc1ccn(C(F)F)n1 308664737 573660577 /nfs/dbraw/zinc/66/05/77/573660577.db2.gz RXUKHBQDOUTOSX-UHFFFAOYSA-N 0 0 199.204 1.391 10 30 ADEERN C#CCN[C@H](C)c1nnc(C(C)C)[nH]1 308665538 573660585 /nfs/dbraw/zinc/66/05/85/573660585.db2.gz SGBGMZMFJBQLAJ-MRVPVSSYSA-N 0 0 192.266 1.212 10 30 ADEERN O=C[C@@H]1NCCc2cc(F)cc(F)c21 75641511 573660599 /nfs/dbraw/zinc/66/05/99/573660599.db2.gz OCSXYIXSOGXWHR-VIFPVBQESA-N 0 0 197.184 1.351 10 30 ADEERN N#CCc1cc(-c2c[nH]cn2)no1 259544717 573660620 /nfs/dbraw/zinc/66/06/20/573660620.db2.gz BCCUBGMMFTZVKQ-UHFFFAOYSA-N 0 0 174.163 1.131 10 30 ADEERN C=CCNC1=N[C@@H](C)C(=C)S1 238472284 573660634 /nfs/dbraw/zinc/66/06/34/573660634.db2.gz FSTIFLFRCNHPHQ-LURJTMIESA-N 0 0 168.265 1.767 10 30 ADEERN Cc1cc2nn(CC#N)nc2cc1C 107838597 573660637 /nfs/dbraw/zinc/66/06/37/573660637.db2.gz FTAGJNICZALTFW-UHFFFAOYSA-N 0 0 186.218 1.572 10 30 ADEERN C#CCCCc1cn[nH]c1 224515739 573660669 /nfs/dbraw/zinc/66/06/69/573660669.db2.gz HSDWNSBETIRDGQ-UHFFFAOYSA-N 0 0 134.182 1.366 10 30 ADEERN SCNc1cc[nH]c1 258847169 573660676 /nfs/dbraw/zinc/66/06/76/573660676.db2.gz DAJKUDQQGAJVFM-UHFFFAOYSA-N 0 0 128.200 1.314 10 30 ADEERN C=CC#C[C@H](O)CCCC 144619021 573660684 /nfs/dbraw/zinc/66/06/84/573660684.db2.gz ZNCKAYDBZGXJDF-VIFPVBQESA-N 0 0 138.210 1.727 10 30 ADEERN Cc1nc2c(s1)C(=O)C[C@H](C#N)C2 259544202 573660782 /nfs/dbraw/zinc/66/07/82/573660782.db2.gz CUVBBMQNRKWCTN-ZCFIWIBFSA-N 0 0 192.243 1.720 10 30 ADEERN N#C[C@@H]1CCNc2ccc(O)cc2C1 259544325 573660800 /nfs/dbraw/zinc/66/08/00/573660800.db2.gz CJUMPXFYJQJRNQ-MRVPVSSYSA-N 0 0 188.230 1.890 10 30 ADEERN CC1(C)CCC[C@]1(C#N)NCCO 86866101 573660812 /nfs/dbraw/zinc/66/08/12/573660812.db2.gz FQRZVCKLJFPDOP-SNVBAGLBSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@H](C#N)[C@H]1CCCC[C@@H]1O 144522303 573660852 /nfs/dbraw/zinc/66/08/52/573660852.db2.gz ZELCLADRVUCKDR-HLTSFMKQSA-N 0 0 153.225 1.697 10 30 ADEERN CC1(C)CCC[C@@]1(N)C#N 86866001 573660869 /nfs/dbraw/zinc/66/08/69/573660869.db2.gz PNEGPOJHYFVBAB-MRVPVSSYSA-N 0 0 138.214 1.418 10 30 ADEERN C[C@H](C#N)Cn1nc2ccccc2n1 107838519 573660886 /nfs/dbraw/zinc/66/08/86/573660886.db2.gz NURZCCNCSLYIAX-MRVPVSSYSA-N 0 0 186.218 1.591 10 30 ADEERN C[C@H]1NC2=C(C(=O)CCC2)[C@H](C)O1 238471956 573660920 /nfs/dbraw/zinc/66/09/20/573660920.db2.gz BEECPCYCJZFURQ-BQBZGAKWSA-N 0 0 181.235 1.348 10 30 ADEERN C=C[C@@H](O)C[C@H](O)C1CCCCC1 238691948 573660933 /nfs/dbraw/zinc/66/09/33/573660933.db2.gz GWRWTCOBDKZQTO-MNOVXSKESA-N 0 0 184.279 1.865 10 30 ADEERN C[C@H](N)c1nc2c(C#N)cccc2o1 259544432 573660944 /nfs/dbraw/zinc/66/09/44/573660944.db2.gz CKHOFIQUAXMOST-LURJTMIESA-N 0 0 187.202 1.719 10 30 ADEERN C=C[C@H]([NH2+][C@@H]1[C@H]2CCCC[C@H]21)C(=O)[O-] 308665767 573660988 /nfs/dbraw/zinc/66/09/88/573660988.db2.gz SKJSJDYKOYVQGU-QCLAVDOMSA-N 0 0 195.262 1.404 10 30 ADEERN CC(=O)c1cc2cc(C#N)ncc2[nH]1 259544399 573661034 /nfs/dbraw/zinc/66/10/34/573661034.db2.gz CKCNNMVZQIUCQQ-UHFFFAOYSA-N 0 0 185.186 1.637 10 30 ADEERN C=C(C)C(=O)[C@@H](OCC)C1CC1 132173695 573661926 /nfs/dbraw/zinc/66/19/26/573661926.db2.gz NIDGBGANSRBJLW-JTQLQIEISA-N 0 0 168.236 1.947 10 30 ADEERN N#CCc1csc(-n2cccn2)n1 259544151 573661102 /nfs/dbraw/zinc/66/11/02/573661102.db2.gz CTZYIMSVYYIJEW-UHFFFAOYSA-N 0 0 190.231 1.395 10 30 ADEERN C[C@@H](C=O)[C@H](C)SC(N)=S 238471579 573661929 /nfs/dbraw/zinc/66/19/29/573661929.db2.gz IEFVWUCBWILXTH-WHFBIAKZSA-N 0 0 177.294 1.187 10 30 ADEERN C#C[C@](C)(C=C)[C@H](O)/C=C/C 224503631 573661114 /nfs/dbraw/zinc/66/11/14/573661114.db2.gz YRCWRLVBPOBKTP-STFJZOTBSA-N 0 0 150.221 1.749 10 30 ADEERN C[C@]1(CC=O)CCCC[C@@H]1O 238471635 573661145 /nfs/dbraw/zinc/66/11/45/573661145.db2.gz BEOZEEMJEZURAM-DTWKUNHWSA-N 0 0 156.225 1.517 10 30 ADEERN C#CC[C@@H](NN)c1sccc1OC 126737829 573661148 /nfs/dbraw/zinc/66/11/48/573661148.db2.gz KRISUFFDYWJLOI-SSDOTTSWSA-N 0 0 196.275 1.284 10 30 ADEERN Cc1cccn2nc(CC#N)nc12 107832179 573661152 /nfs/dbraw/zinc/66/11/52/573661152.db2.gz LCRSNKMSPIXVJU-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN C[C@@H](O)c1nc2cc(C#N)ccc2[nH]1 96874409 573661280 /nfs/dbraw/zinc/66/12/80/573661280.db2.gz HFVBLZNTVOSCJA-ZCFIWIBFSA-N 0 0 187.202 1.488 10 30 ADEERN O[C@H](Cc1ccccc1)C[C@@H]1CO1 238691671 573661308 /nfs/dbraw/zinc/66/13/08/573661308.db2.gz KUGGGBDPLPBJCU-GHMZBOCLSA-N 0 0 178.231 1.379 10 30 ADEERN O=C[C@H]1CCCc2cccnc21 78885444 573661350 /nfs/dbraw/zinc/66/13/50/573661350.db2.gz LFYJOCVHFRUBLO-SECBINFHSA-N 0 0 161.204 1.700 10 30 ADEERN C#CCN[C@@]1(C#N)CCCC1(C)C 86866080 573661378 /nfs/dbraw/zinc/66/13/78/573661378.db2.gz AFSPSLOYMVMCKC-LLVKDONJSA-N 0 0 176.263 1.682 10 30 ADEERN N#C[C@H]1COc2cc(N)ccc2C1 259544210 573661943 /nfs/dbraw/zinc/66/19/43/573661943.db2.gz AYIDZFHTAFMVDN-ZETCQYMHSA-N 0 0 174.203 1.343 10 30 ADEERN Cc1ccc2nn(CCC#N)nc2c1 107839156 573661388 /nfs/dbraw/zinc/66/13/88/573661388.db2.gz NQOGZPFRRWQSDG-UHFFFAOYSA-N 0 0 186.218 1.653 10 30 ADEERN O=C1C=C2CCCC(=O)[C@@H]2C1 258084350 573661494 /nfs/dbraw/zinc/66/14/94/573661494.db2.gz VXILAEWJIGPVPW-MRVPVSSYSA-N 0 0 150.177 1.255 10 30 ADEERN CN1CCCC[C@@H]2CC(=O)C=C21 96891563 573661558 /nfs/dbraw/zinc/66/15/58/573661558.db2.gz LWVVDYUNICYHNG-MRVPVSSYSA-N 0 0 165.236 1.575 10 30 ADEERN N#Cc1ncc(Cc2cncs2)o1 259544143 573661591 /nfs/dbraw/zinc/66/15/91/573661591.db2.gz CTRZCDTZUKCDBK-UHFFFAOYSA-N 0 0 191.215 1.594 10 30 ADEERN O=C1C=C2CCCC(=O)[C@H]2C1 258084353 573661611 /nfs/dbraw/zinc/66/16/11/573661611.db2.gz VXILAEWJIGPVPW-QMMMGPOBSA-N 0 0 150.177 1.255 10 30 ADEERN C#CC[C@H](NN)c1sccc1OC 126738082 573661628 /nfs/dbraw/zinc/66/16/28/573661628.db2.gz KRISUFFDYWJLOI-ZETCQYMHSA-N 0 0 196.275 1.284 10 30 ADEERN Cc1nc2c(s1)C(=O)C[C@@H](C#N)C2 259544200 573661684 /nfs/dbraw/zinc/66/16/84/573661684.db2.gz CUVBBMQNRKWCTN-LURJTMIESA-N 0 0 192.243 1.720 10 30 ADEERN Cc1ccnc(NC(=N)C#N)c1 238471637 573661700 /nfs/dbraw/zinc/66/17/00/573661700.db2.gz 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ADEERN C=C[C@@H](O)c1ccnc(C)n1 124846341 573664984 /nfs/dbraw/zinc/66/49/84/573664984.db2.gz COMMULWAZMCADU-MRVPVSSYSA-N 0 0 150.181 1.004 10 30 ADEERN N#Cc1ccccc1OCc1ncc[nH]1 308874900 573664998 /nfs/dbraw/zinc/66/49/98/573664998.db2.gz BFSNOXSQDBFZDY-UHFFFAOYSA-N 0 0 199.213 1.860 10 30 ADEERN CC(C)=C[C@](C)(O)C#C/C=C/[C@H](C)O 238476248 573665037 /nfs/dbraw/zinc/66/50/37/573665037.db2.gz WDOIQMHAWWIZFH-GAEWNOSXSA-N 0 0 194.274 1.644 10 30 ADEERN C[C@H]1CCC(=O)C[C@H]1CCC=O 238474554 573664392 /nfs/dbraw/zinc/66/43/92/573664392.db2.gz WTYAKUVUYGVTGW-DTWKUNHWSA-N 0 0 168.236 1.971 10 30 ADEERN Cc1cc(CCC#N)on1 238474860 573664413 /nfs/dbraw/zinc/66/44/13/573664413.db2.gz YCFJIBNEJJQICJ-UHFFFAOYSA-N 0 0 136.154 1.439 10 30 ADEERN C=CCc1cc(C)no1 238474667 573664473 /nfs/dbraw/zinc/66/44/73/573664473.db2.gz CUILXSMTIBTCHY-UHFFFAOYSA-N 0 0 123.155 1.712 10 30 ADEERN C[C@]1(CCCO)CCC=CC1=O 238475121 573664494 /nfs/dbraw/zinc/66/44/94/573664494.db2.gz AHUPSCFZNLSNCC-SNVBAGLBSA-N 0 0 168.236 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BGBAFEXCTWABRI-WPRPVWTQSA-N 0 0 173.219 1.398 10 30 ADEERN CC(C)CN1C[C@@H](C#N)CCC1=O 259153101 573664773 /nfs/dbraw/zinc/66/47/73/573664773.db2.gz NDUAPOUUGAGRJR-SECBINFHSA-N 0 0 180.251 1.405 10 30 ADEERN C=C[C@@H]([NH2+][C@@H]1[C@H]2CCCC[C@H]21)C(=O)[O-] 308665768 573664817 /nfs/dbraw/zinc/66/48/17/573664817.db2.gz SKJSJDYKOYVQGU-RGOKHQFPSA-N 0 0 195.262 1.404 10 30 ADEERN Cc1ccc(CON)cc1C#N 238474883 573664834 /nfs/dbraw/zinc/66/48/34/573664834.db2.gz QJJYWRMDEALEIC-UHFFFAOYSA-N 0 0 162.192 1.257 10 30 ADEERN COCC[C@@]1(C#N)CCC(C)(C)C1=O 86870471 573664837 /nfs/dbraw/zinc/66/48/37/573664837.db2.gz DPEYRHVGIAOHPK-LLVKDONJSA-N 0 0 195.262 1.922 10 30 ADEERN COc1ccc(F)cc1CNCC=O 258857564 573665904 /nfs/dbraw/zinc/66/59/04/573665904.db2.gz JRGIXGZFIQMKHE-UHFFFAOYSA-N 0 0 197.209 1.123 10 30 ADEERN C#Cc1cccc(-c2ncccn2)n1 144512961 573666962 /nfs/dbraw/zinc/66/69/62/573666962.db2.gz YSNWSNNLGMDGEV-UHFFFAOYSA-N 0 0 181.198 1.520 10 30 ADEERN N#CC[C@H]1C[C@]12C(=O)Nc1ccccc12 214933056 573666452 /nfs/dbraw/zinc/66/64/52/573666452.db2.gz JTPSOWQKWFJOCW-UFBFGSQYSA-N 0 0 198.225 1.810 10 30 ADEERN N#CC[C@@H]1C[C@]12C(=O)Nc1ccccc12 214933153 573665827 /nfs/dbraw/zinc/66/58/27/573665827.db2.gz JTPSOWQKWFJOCW-PELKAZGASA-N 0 0 198.225 1.810 10 30 ADEERN C[C@@H]1O[C@@H]1c1ccc2c(c1)OCCO2 258862015 573665842 /nfs/dbraw/zinc/66/58/42/573665842.db2.gz RIZKRJBZKYFISK-CPCISQLKSA-N 0 0 192.214 1.918 10 30 ADEERN CC[C@@H](CC#N)C(=O)c1cnn(C)c1 43368367 573665865 /nfs/dbraw/zinc/66/58/65/573665865.db2.gz WTPZXPXDIZEVJQ-QMMMGPOBSA-N 0 0 191.234 1.543 10 30 ADEERN Cc1cc(=O)c([C@H](N)CC#N)c[nH]1 238475228 573665872 /nfs/dbraw/zinc/66/58/72/573665872.db2.gz LRCSCDORIKMYEK-MRVPVSSYSA-N 0 0 177.207 1.009 10 30 ADEERN C=C(C)[C@]1(O)CCS[C@@H]1C 235632227 573665933 /nfs/dbraw/zinc/66/59/33/573665933.db2.gz KPMRRMJLLBHHHM-HTQZYQBOSA-N 0 0 158.266 1.819 10 30 ADEERN C#C[C@@]1(C)OCC[C@H](C)O1 238474608 573665971 /nfs/dbraw/zinc/66/59/71/573665971.db2.gz TVVCHTCAAWABEQ-YUMQZZPRSA-N 0 0 140.182 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YKBKLJYUUHTOKC-LLVKDONJSA-N 0 0 189.258 1.689 10 30 ADEERN N#C[C@@H]1CC[C@@H]2COC[C@H]2C1 259617127 573666250 /nfs/dbraw/zinc/66/62/50/573666250.db2.gz NFDBUKUNDQTYJN-IWSPIJDZSA-N 0 0 151.209 1.573 10 30 ADEERN Cc1c[nH]c(-c2ccc(C#N)c(C)n2)n1 259546450 573666364 /nfs/dbraw/zinc/66/63/64/573666364.db2.gz DAGWQULVFMFVDI-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN SCc1nccc(-c2cc[nH]c2)n1 259154064 573666368 /nfs/dbraw/zinc/66/63/68/573666368.db2.gz SBBDIYKQKWMJIG-UHFFFAOYSA-N 0 0 191.259 1.902 10 30 ADEERN C[C@H](O)/C=C/C#CC1(O)CCCCC1 238476165 573666402 /nfs/dbraw/zinc/66/64/02/573666402.db2.gz YJHSRNRKUJHMQA-KTROKBFUSA-N 0 0 194.274 1.622 10 30 ADEERN C#C/C=C/C=C/C=C/[C@H](C)O 238476409 573667007 /nfs/dbraw/zinc/66/70/07/573667007.db2.gz SAICXLOTNOBLIF-WDRWMYJASA-N 0 0 148.205 1.669 10 30 ADEERN C[C@H]1C[C@H]2C=C[C@@](C)(C1=O)[C@@H]2CC=O 238474949 573666516 /nfs/dbraw/zinc/66/65/16/573666516.db2.gz YGHRHEAJWUPOMB-BTQIBKBOSA-N 0 0 192.258 1.993 10 30 ADEERN Cc1cccc(-c2nc(C#N)c(C)[nH]2)n1 259545870 573666562 /nfs/dbraw/zinc/66/65/62/573666562.db2.gz VOJXEBYPJSLKPY-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN CC[C@@H](C#N)C(=O)Nc1cc[nH]c1 258857622 573666573 /nfs/dbraw/zinc/66/65/73/573666573.db2.gz VENUZZGFRQEHOK-ZETCQYMHSA-N 0 0 177.207 1.503 10 30 ADEERN Cc1cccc2c1CC[C@@](O)(C=O)C2 257844473 573666591 /nfs/dbraw/zinc/66/65/91/573666591.db2.gz NGWFHQOGABERTJ-LBPRGKRZSA-N 0 0 190.242 1.414 10 30 ADEERN N#CC[C@@H]1C[C@@]12C(=O)Nc1ccccc12 214933200 573666670 /nfs/dbraw/zinc/66/66/70/573666670.db2.gz JTPSOWQKWFJOCW-PRHODGIISA-N 0 0 198.225 1.810 10 30 ADEERN Cc1cc(C)c2c(c1)CCN[C@H]2C=O 75659041 573666676 /nfs/dbraw/zinc/66/66/76/573666676.db2.gz YKBKLJYUUHTOKC-NSHDSACASA-N 0 0 189.258 1.689 10 30 ADEERN N#CC[C@H]1CCCCN1c1ccon1 259546444 573666677 /nfs/dbraw/zinc/66/66/77/573666677.db2.gz DAGJOTYZXHZWSD-SECBINFHSA-N 0 0 191.234 1.947 10 30 ADEERN C[C@H](CC#N)NCc1ccc(F)nc1 308667367 573666844 /nfs/dbraw/zinc/66/68/44/573666844.db2.gz TXDDBCNXRQFWNP-MRVPVSSYSA-N 0 0 193.225 1.612 10 30 ADEERN C#C[C@@H](O)C1=CCCC1 144685209 573670992 /nfs/dbraw/zinc/67/09/92/573670992.db2.gz IGSIQYKDULRIKB-MRVPVSSYSA-N 0 0 122.167 1.091 10 30 ADEERN N#CCNCc1ccc2ncoc2c1 258854475 573669834 /nfs/dbraw/zinc/66/98/34/573669834.db2.gz SFMNHYRUYJRXGD-UHFFFAOYSA-N 0 0 187.202 1.441 10 30 ADEERN CC1=CC(=O)CC12C=CC(=O)C=C2 144683263 573670956 /nfs/dbraw/zinc/67/09/56/573670956.db2.gz RVNTXUDDIXEBMJ-UHFFFAOYSA-N 0 0 174.199 1.587 10 30 ADEERN Cc1ncc([C@@](C)(O)CC#N)s1 259547113 573670980 /nfs/dbraw/zinc/67/09/80/573670980.db2.gz CQVDOSQUUZMZIW-QMMMGPOBSA-N 0 0 182.248 1.573 10 30 ADEERN C#Cc1nc(N)cc2cccnc12 198459417 573672594 /nfs/dbraw/zinc/67/25/94/573672594.db2.gz GHAUTAXXCQAKEK-UHFFFAOYSA-N 0 0 169.187 1.193 10 30 ADEERN COc1cc(C)cc(C)c1[C@@H](N)C#N 259152749 573669282 /nfs/dbraw/zinc/66/92/82/573669282.db2.gz UWQZRJRVGVDGKM-VIFPVBQESA-N 0 0 190.246 1.835 10 30 ADEERN CCOC1=CC(O)=C(C=O)[C@@H](C)C1 224525224 573669284 /nfs/dbraw/zinc/66/92/84/573669284.db2.gz CCRSLIUOUBDOKQ-AXDULGOBSA-N 0 0 182.219 1.958 10 30 ADEERN CCC(C)(C)CCNC(=O)CS 686239285 573669298 /nfs/dbraw/zinc/66/92/98/573669298.db2.gz USWFACUGNHHKBW-UHFFFAOYSA-N 0 0 189.324 1.859 10 30 ADEERN Cc1c[nH]c(-c2ncc(CC#N)o2)n1 259545321 573669318 /nfs/dbraw/zinc/66/93/18/573669318.db2.gz CMHXSBNPDMIROA-UHFFFAOYSA-N 0 0 188.190 1.439 10 30 ADEERN CC1(C)CCCC[C@@H]1N/C(N)=[NH+]/O 86879179 573669325 /nfs/dbraw/zinc/66/93/25/573669325.db2.gz JIUNPNBOMAVMSG-ZETCQYMHSA-N 0 0 185.271 1.249 10 30 ADEERN C[C@H]1CC[C@@H](C(C)(C)C=O)OC1=O 238475914 573669367 /nfs/dbraw/zinc/66/93/67/573669367.db2.gz QKQWKFWZDGKDNH-YUMQZZPRSA-N 0 0 184.235 1.553 10 30 ADEERN C#Cc1cc(C)ncc1C 238475746 573669408 /nfs/dbraw/zinc/66/94/08/573669408.db2.gz IZCBYLAMQGSBPI-UHFFFAOYSA-N 0 0 131.178 1.680 10 30 ADEERN C[C@H](O)[C@@H]1C[C@@H](CC=O)C1(C)C 238475596 573669451 /nfs/dbraw/zinc/66/94/51/573669451.db2.gz TYCNIVYLIXADIT-YIZRAAEISA-N 0 0 170.252 1.619 10 30 ADEERN CC(C)C1=CC[C@@H](C)C(C=O)=C1O 224523894 573669457 /nfs/dbraw/zinc/66/94/57/573669457.db2.gz OPWDYXOOSIXYOB-SCZZXKLOSA-N 0 0 180.247 1.993 10 30 ADEERN C[N@@H+]1CC[C@H](c2ccc(C#N)cn2)C1 259546024 573669487 /nfs/dbraw/zinc/66/94/87/573669487.db2.gz CDWNPKZZOCNBRV-JTQLQIEISA-N 0 0 187.246 1.372 10 30 ADEERN CC(C)CN1C[C@H](C#N)CCC1=O 259153104 573669545 /nfs/dbraw/zinc/66/95/45/573669545.db2.gz NDUAPOUUGAGRJR-VIFPVBQESA-N 0 0 180.251 1.405 10 30 ADEERN Cc1cc(-c2nc(C#N)c[nH]2)ns1 259550608 573672931 /nfs/dbraw/zinc/67/29/31/573672931.db2.gz DHOZBECUWJBQCW-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN C[C@@H]([NH2+][C@@H]1CCCC1(C)C)/C(N)=N/O 86878568 573669582 /nfs/dbraw/zinc/66/95/82/573669582.db2.gz PJTDUTGLIRDIHQ-HTQZYQBOSA-N 0 0 199.298 1.290 10 30 ADEERN CC1(C)CCC[C@@H]1NC(=O)CS 86879394 573669620 /nfs/dbraw/zinc/66/96/20/573669620.db2.gz YVIOGYJNXUQWKZ-ZETCQYMHSA-N 0 0 187.308 1.611 10 30 ADEERN Cc1ccnc2c1c(C#N)c(N)n2C 238475855 573669644 /nfs/dbraw/zinc/66/96/44/573669644.db2.gz NVLSUWJXSZMJPJ-UHFFFAOYSA-N 0 0 186.218 1.336 10 30 ADEERN C#CCCC(=O)NCc1ccc[nH]1 308411813 573669646 /nfs/dbraw/zinc/66/96/46/573669646.db2.gz OQAMEBAWEUOHQS-UHFFFAOYSA-N 0 0 176.219 1.044 10 30 ADEERN CC(C)(C#N)NCCc1ccccn1 258857090 573669698 /nfs/dbraw/zinc/66/96/98/573669698.db2.gz SIFUHCKUJMHCRJ-UHFFFAOYSA-N 0 0 189.262 1.516 10 30 ADEERN N#Cc1cccc(N2OCCC2=O)c1 258075687 573669778 /nfs/dbraw/zinc/66/97/78/573669778.db2.gz MPVLMSNAUCYAPO-UHFFFAOYSA-N 0 0 188.186 1.227 10 30 ADEERN C[C@@](C#N)(CC#N)c1ccc(N)cc1 238476095 573669808 /nfs/dbraw/zinc/66/98/08/573669808.db2.gz FUVLNMGQAGSMLL-NSHDSACASA-N 0 0 185.230 1.964 10 30 ADEERN CCOC(=O)[C@@](C)(C#N)CCOC 126757944 573673625 /nfs/dbraw/zinc/67/36/25/573673625.db2.gz CYLKJTQFWMUJKR-SECBINFHSA-N 0 0 185.223 1.116 10 30 ADEERN C=CCN(CC)C(=O)[C@@H]([NH3+])C(C)C 130725007 573669917 /nfs/dbraw/zinc/66/99/17/573669917.db2.gz ZMCLFKLTVKDDMN-VIFPVBQESA-N 0 0 184.283 1.004 10 30 ADEERN Cc1nc(C#N)c(-c2ocnc2C)o1 259546951 573669959 /nfs/dbraw/zinc/66/99/59/573669959.db2.gz CODGHXXPVKAJMI-UHFFFAOYSA-N 0 0 189.174 1.818 10 30 ADEERN CC(=O)c1nn(C(C)C)cc1C#N 259550642 573669969 /nfs/dbraw/zinc/66/99/69/573669969.db2.gz BPBMNQUIRMHVPH-UHFFFAOYSA-N 0 0 177.207 1.538 10 30 ADEERN N#Cc1cnc(-n2cccc2C#N)cn1 159504747 573670031 /nfs/dbraw/zinc/67/00/31/573670031.db2.gz SKYIDRZGZLZNKA-UHFFFAOYSA-N 0 0 195.185 1.011 10 30 ADEERN C=C[C@]1(O)CCS[C@@H]1C 235632813 573670111 /nfs/dbraw/zinc/67/01/11/573670111.db2.gz UOFYEROZMONBHP-RQJHMYQMSA-N 0 0 144.239 1.429 10 30 ADEERN C[C@H]1CC[C@@H](C(C)(C)C=O)[C@@H]1O 238475927 573670113 /nfs/dbraw/zinc/67/01/13/573670113.db2.gz CDCKQRGXEDJXDR-DJLDLDEBSA-N 0 0 170.252 1.619 10 30 ADEERN CC1(C)O[C@H](C=O)[C@H]2CCC[C@H]2O1 144672927 573670150 /nfs/dbraw/zinc/67/01/50/573670150.db2.gz NOJQCRHGPZNBNH-DJLDLDEBSA-N 0 0 184.235 1.506 10 30 ADEERN C=CC[C@]1(O)CCS[C@@H]1C 235633078 573670166 /nfs/dbraw/zinc/67/01/66/573670166.db2.gz NPOORPKNSFQVMF-SFYZADRCSA-N 0 0 158.266 1.819 10 30 ADEERN CC1(C)CCCC[C@@H]1[NH2+]C/C(N)=N/O 86878621 573670169 /nfs/dbraw/zinc/67/01/69/573670169.db2.gz IOGSEXGRDANMQY-QMMMGPOBSA-N 0 0 199.298 1.291 10 30 ADEERN CSc1cccc([C@H](N)C#N)c1 146096903 573670171 /nfs/dbraw/zinc/67/01/71/573670171.db2.gz CENHNPGOVOZSOB-SECBINFHSA-N 0 0 178.260 1.932 10 30 ADEERN Cc1oncc1[C@H]1CO1 238467235 573670179 /nfs/dbraw/zinc/67/01/79/573670179.db2.gz IXSPXISJJRAEGA-ZCFIWIBFSA-N 0 0 125.127 1.054 10 30 ADEERN CC(C)=C[C@@](C)(O)C#C/C=C/[C@H](C)O 238476306 573670196 /nfs/dbraw/zinc/67/01/96/573670196.db2.gz WDOIQMHAWWIZFH-YILIYONBSA-N 0 0 194.274 1.644 10 30 ADEERN C[C@@H]1C[C@H](C=O)N2C(=O)CCC[C@@H]2C1 238475448 573670219 /nfs/dbraw/zinc/67/02/19/573670219.db2.gz DEDFKUWRIBXXRY-IVZWLZJFSA-N 0 0 195.262 1.365 10 30 ADEERN Cc1nc(CCC#N)nc2c1CCO2 259547024 573670226 /nfs/dbraw/zinc/67/02/26/573670226.db2.gz CPBUCUDIUXGEBF-UHFFFAOYSA-N 0 0 189.218 1.176 10 30 ADEERN C[C@H]1CCC(=O)[C@@H](CC=O)C1 238475614 573670240 /nfs/dbraw/zinc/67/02/40/573670240.db2.gz FBKFLFBEJNPXDL-YUMQZZPRSA-N 0 0 154.209 1.581 10 30 ADEERN CC(C)(C#N)C1COC1 259617332 573670249 /nfs/dbraw/zinc/67/02/49/573670249.db2.gz XKEFVVQNKWWDOC-UHFFFAOYSA-N 0 0 125.171 1.183 10 30 ADEERN C=C[C@@H]1CCC(=O)[C@@]1(C)CCO 238476062 573670284 /nfs/dbraw/zinc/67/02/84/573670284.db2.gz LGHQJYQFTOCDQY-SCZZXKLOSA-N 0 0 168.236 1.540 10 30 ADEERN CC1=CC(=O)[C@](C)([C@@H](C)O)C1 238475499 573670366 /nfs/dbraw/zinc/67/03/66/573670366.db2.gz IXRHCOYMEWUSHK-APPZFPTMSA-N 0 0 154.209 1.293 10 30 ADEERN C[C@H]([NH2+][C@H]1CCCC1(C)C)/C(N)=N/O 86878570 573670312 /nfs/dbraw/zinc/67/03/12/573670312.db2.gz PJTDUTGLIRDIHQ-YUMQZZPRSA-N 0 0 199.298 1.290 10 30 ADEERN C=C[C@H](C)NC(=O)[C@@H](C)C=C 238475922 573670337 /nfs/dbraw/zinc/67/03/37/573670337.db2.gz DOTPMBKQQAVDDP-YUMQZZPRSA-N 0 0 153.225 1.499 10 30 ADEERN CC1=CC(=O)CC[C@@]1(C)[C@@H](C)O 238475550 573670358 /nfs/dbraw/zinc/67/03/58/573670358.db2.gz PNAHTNIJLIBUEW-PSASIEDQSA-N 0 0 168.236 1.683 10 30 ADEERN Cc1oncc1[C@@H]1CO1 238467111 573670363 /nfs/dbraw/zinc/67/03/63/573670363.db2.gz IXSPXISJJRAEGA-LURJTMIESA-N 0 0 125.127 1.054 10 30 ADEERN CCN(CC)c1cc(C#N)ns1 259617275 573670386 /nfs/dbraw/zinc/67/03/86/573670386.db2.gz GMVZOUNOAVLXPH-UHFFFAOYSA-N 0 0 181.264 1.861 10 30 ADEERN CC[C@@H]1CNc2noc(C#N)c2N1C 259550617 573670396 /nfs/dbraw/zinc/67/03/96/573670396.db2.gz DIENKAMSWNBJSF-ZCFIWIBFSA-N 0 0 192.222 1.187 10 30 ADEERN Cc1ncc(Cl)nc1C#N 238476281 573670418 /nfs/dbraw/zinc/67/04/18/573670418.db2.gz VPEZQWFSVDNBAA-UHFFFAOYSA-N 0 0 153.572 1.310 10 30 ADEERN N#Cc1ccc(-n2cccc2C#N)nc1 159494860 573670486 /nfs/dbraw/zinc/67/04/86/573670486.db2.gz GYPSNCNPYSDWRC-UHFFFAOYSA-N 0 0 194.197 1.616 10 30 ADEERN C=CCSCC(=O)NCC=C(C)C 393547197 573670554 /nfs/dbraw/zinc/67/05/54/573670554.db2.gz IOXGXMCJZFKSBW-UHFFFAOYSA-N 0 0 199.319 1.988 10 30 ADEERN CC(C)CC(C#N)C(=O)[C@@H]1CCCO1 43374853 573670665 /nfs/dbraw/zinc/67/06/65/573670665.db2.gz LAOXUGCGLIIAME-UWVGGRQHSA-N 0 0 195.262 1.920 10 30 ADEERN CC[C@@H](C#N)c1ncccn1 259155474 573670683 /nfs/dbraw/zinc/67/06/83/573670683.db2.gz NGWFPYMAYXXZQJ-ZETCQYMHSA-N 0 0 147.181 1.494 10 30 ADEERN O=CCc1nc(-c2cccs2)no1 258075873 573670688 /nfs/dbraw/zinc/67/06/88/573670688.db2.gz QPXOMJAHZJTQSG-UHFFFAOYSA-N 0 0 194.215 1.540 10 30 ADEERN N#C[C@H]1Cc2nc3c(n2C1)CCC3 259550649 573670693 /nfs/dbraw/zinc/67/06/93/573670693.db2.gz BPBRLAGOTAXUOF-SSDOTTSWSA-N 0 0 173.219 1.068 10 30 ADEERN C[C@@H](C(N)=O)[C@@H](C#N)c1ccccc1 238475613 573670718 /nfs/dbraw/zinc/67/07/18/573670718.db2.gz CQELRTJKPFBICR-PSASIEDQSA-N 0 0 188.230 1.415 10 30 ADEERN Cc1cc(-c2cnc(C#N)cn2)n[nH]1 259547139 573670724 /nfs/dbraw/zinc/67/07/24/573670724.db2.gz CRCIQSCEJGPRFL-UHFFFAOYSA-N 0 0 185.190 1.047 10 30 ADEERN NC(=[NH2+])Nc1c(F)cc(F)cc1F 83825629 573673693 /nfs/dbraw/zinc/67/36/93/573673693.db2.gz IUDUUPAMYUFESN-UHFFFAOYSA-N 0 0 189.140 1.009 10 30 ADEERN CC1(C)CCCC[C@H]1[NH2+]C/C(N)=N/O 86878623 573670794 /nfs/dbraw/zinc/67/07/94/573670794.db2.gz IOGSEXGRDANMQY-MRVPVSSYSA-N 0 0 199.298 1.291 10 30 ADEERN C[C@@H](CC#N)NCc1ccc(F)nc1 308667368 573670837 /nfs/dbraw/zinc/67/08/37/573670837.db2.gz TXDDBCNXRQFWNP-QMMMGPOBSA-N 0 0 193.225 1.612 10 30 ADEERN Cc1ccc([C@@H](O)[C@@H](N)C#N)c(C)c1 259550588 573671057 /nfs/dbraw/zinc/67/10/57/573671057.db2.gz DGURRNVDAXRUMF-WDEREUQCSA-N 0 0 190.246 1.188 10 30 ADEERN C[C@H]([NH2+][C@@H]1CCCC1(C)C)/C(N)=N/O 86878565 573671069 /nfs/dbraw/zinc/67/10/69/573671069.db2.gz PJTDUTGLIRDIHQ-JGVFFNPUSA-N 0 0 199.298 1.290 10 30 ADEERN COc1c(C)cccc1C[C@@H](N)C#N 259550607 573671095 /nfs/dbraw/zinc/67/10/95/573671095.db2.gz DHKBRILNNGQGAJ-SNVBAGLBSA-N 0 0 190.246 1.397 10 30 ADEERN CCC1(O)C(C)=CC(=O)C=C1C 144660793 573671147 /nfs/dbraw/zinc/67/11/47/573671147.db2.gz CKQNGFYRKFRSRL-UHFFFAOYSA-N 0 0 166.220 1.603 10 30 ADEERN CC[C@H](C#N)c1ncccn1 259155472 573671680 /nfs/dbraw/zinc/67/16/80/573671680.db2.gz NGWFPYMAYXXZQJ-SSDOTTSWSA-N 0 0 147.181 1.494 10 30 ADEERN CC(C)(C#N)NCc1ccc[nH]1 258859968 573671260 /nfs/dbraw/zinc/67/12/60/573671260.db2.gz 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10 30 ADEERN N#C[C@H]1CCN(C2CCCC2)C(=O)O1 259157939 573687138 /nfs/dbraw/zinc/68/71/38/573687138.db2.gz CEMSEXZOOXXRJA-SECBINFHSA-N 0 0 194.234 1.663 10 30 ADEERN COc1ccc([C@@H](C)C=NN)cc1 308421018 573687139 /nfs/dbraw/zinc/68/71/39/573687139.db2.gz OSFIIIJGUQWFKT-QMMMGPOBSA-N 0 0 178.235 1.743 10 30 ADEERN C#C[C@@H](O)c1cc2c(s1)CCC2 122049553 573687278 /nfs/dbraw/zinc/68/72/78/573687278.db2.gz GHZZPQAZGVABPZ-MRVPVSSYSA-N 0 0 178.256 1.903 10 30 ADEERN CCON=C1CCCc2c[nH]nc21 388251249 573688773 /nfs/dbraw/zinc/68/87/73/573688773.db2.gz WSYGSEHJLLZMCW-UHFFFAOYSA-N 0 0 179.223 1.487 10 30 ADEERN C=C[C@@H]1CCC[C@]1(C)CO 238479464 573688219 /nfs/dbraw/zinc/68/82/19/573688219.db2.gz BRQFBVAMQRVQCW-RKDXNWHRSA-N 0 0 140.226 1.971 10 30 ADEERN C[C@H](CC#N)[NH2+]CCC1(C)OCCO1 308675283 573687972 /nfs/dbraw/zinc/68/79/72/573687972.db2.gz WAHBJQAUJPWCIW-SECBINFHSA-N 0 0 198.266 1.031 10 30 ADEERN CCCCCN1CC[C@@](N)(C#N)C1 259170200 573687979 /nfs/dbraw/zinc/68/79/79/573687979.db2.gz 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FFSHRMFLQQTOAZ-WDEREUQCSA-N 0 0 180.247 1.838 10 30 ADEERN C/C=C/C#CC#CC#C/C=C/CO 237990612 573688415 /nfs/dbraw/zinc/68/84/15/573688415.db2.gz NPLVJUBTYISJQS-MYPVRGOXSA-N 0 0 170.211 1.121 10 30 ADEERN C=C[C@@H](O)c1ccc(C#N)cc1 122040028 573688437 /nfs/dbraw/zinc/68/84/37/573688437.db2.gz IIBPXHXDBISNSC-SNVBAGLBSA-N 0 0 159.188 1.778 10 30 ADEERN C=C[C@H](O)[C@@H](C)c1ccoc1 238478750 573688457 /nfs/dbraw/zinc/68/84/57/573688457.db2.gz PCLNQFVXMIFLCO-CBAPKCEASA-N 0 0 152.193 1.930 10 30 ADEERN N#C[C@@]1(N)CCCN(C2CCCC2)C1 259157676 573688459 /nfs/dbraw/zinc/68/84/59/573688459.db2.gz CCHWRCHSOWJMMH-NSHDSACASA-N 0 0 193.294 1.246 10 30 ADEERN CC(C)Cn1c(C#N)nc2c1CCC2 259556613 573688464 /nfs/dbraw/zinc/68/84/64/573688464.db2.gz DUHYFTFPPWTUSI-UHFFFAOYSA-N 0 0 189.262 1.899 10 30 ADEERN O=CCN1CCC[C@@H](C(F)(F)F)C1 83889996 573688508 /nfs/dbraw/zinc/68/85/08/573688508.db2.gz QPODYNSVTGLFEP-SSDOTTSWSA-N 0 0 195.184 1.460 10 30 ADEERN C[C@H]1OCC[C@]1(C)NC1=CC(=O)CC1 235636817 573688521 /nfs/dbraw/zinc/68/85/21/573688521.db2.gz KGEOGHPYPPIUPW-KCJUWKMLSA-N 0 0 195.262 1.390 10 30 ADEERN CC(C)[C@@H](C)c1nc(C#N)c(N)o1 85016962 573688528 /nfs/dbraw/zinc/68/85/28/573688528.db2.gz JCUJZUIIYZKDLU-ZCFIWIBFSA-N 0 0 179.223 1.888 10 30 ADEERN N#CCC1(CN2CCCCC2=O)CC1 83862391 573688551 /nfs/dbraw/zinc/68/85/51/573688551.db2.gz CLZDOTSHWBNDFQ-UHFFFAOYSA-N 0 0 192.262 1.693 10 30 ADEERN CCCN(CC#N)C[C@@H](C)COC 308421856 573688562 /nfs/dbraw/zinc/68/85/62/573688562.db2.gz PBCZIMFWSAXCNM-SNVBAGLBSA-N 0 0 184.283 1.504 10 30 ADEERN O=C[C@@H]1CCO[C@]2(CCSC2)C1 86909540 573688602 /nfs/dbraw/zinc/68/86/02/573688602.db2.gz IYELQQYFUIQLFG-RKDXNWHRSA-N 0 0 186.276 1.488 10 30 ADEERN C#CC[C@H](CC)NC(=O)NC(C)(C)C 130856617 573688618 /nfs/dbraw/zinc/68/86/18/573688618.db2.gz PURTVCKTHILMQY-VIFPVBQESA-N 0 0 196.294 1.886 10 30 ADEERN NN=Cc1cc(-n2ccnc2)cs1 388252451 573688620 /nfs/dbraw/zinc/68/86/20/573688620.db2.gz XOZJSBGUWVWTMA-UHFFFAOYSA-N 0 0 192.247 1.226 10 30 ADEERN C=CC/C(=C\C)CCO 237984763 573688633 /nfs/dbraw/zinc/68/86/33/573688633.db2.gz PPYPEVXKLAKZDM-XBXARRHUSA-N 0 0 126.199 1.891 10 30 ADEERN C[C@@H](CCC#N)[NH2+]Cc1cccnc1 308675231 573688662 /nfs/dbraw/zinc/68/86/62/573688662.db2.gz VZDZLEYNSFGCIY-JTQLQIEISA-N 0 0 189.262 1.863 10 30 ADEERN N#CCc1cccn2c(C3CC3)nnc12 214937912 573688714 /nfs/dbraw/zinc/68/87/14/573688714.db2.gz JVGXUENIEMZQGL-UHFFFAOYSA-N 0 0 198.229 1.673 10 30 ADEERN C/C=C/C#CC#CC#CC[C@H](C)O 237990567 573688684 /nfs/dbraw/zinc/68/86/84/573688684.db2.gz BVSYNITYHFDVPD-PCAWENJQSA-N 0 0 172.227 1.344 10 30 ADEERN Cc1[nH]cc(-c2nonc2C#N)c1C 259618148 573688777 /nfs/dbraw/zinc/68/87/77/573688777.db2.gz GPLJCNGKJJBGDN-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN C[C@](O)(C=O)[C@@H]1CCOC2(CCC2)C1 86908499 573688755 /nfs/dbraw/zinc/68/87/55/573688755.db2.gz VZVWFALJWKAVGC-ZJUUUORDSA-N 0 0 198.262 1.286 10 30 ADEERN N/C(=N/O)[C@@H]1CCOC2(CCCC2)C1 86903824 573688763 /nfs/dbraw/zinc/68/87/63/573688763.db2.gz OSWVBDAZPREFTH-MRVPVSSYSA-N 0 0 198.266 1.472 10 30 ADEERN O=C[C@H]1CCO[C@@]2(CCSC2)C1 86909545 573688771 /nfs/dbraw/zinc/68/87/71/573688771.db2.gz IYELQQYFUIQLFG-IUCAKERBSA-N 0 0 186.276 1.488 10 30 ADEERN C=C/C=C\C(C)(C)C=O 215623271 573688790 /nfs/dbraw/zinc/68/87/90/573688790.db2.gz STKFYDXQQSRQDD-WAYWQWQTSA-N 0 0 124.183 1.954 10 30 ADEERN CC(C)CCc1nc(C#N)c(N)o1 85016998 573688844 /nfs/dbraw/zinc/68/88/44/573688844.db2.gz FDCSENCXXBNTHA-UHFFFAOYSA-N 0 0 179.223 1.717 10 30 ADEERN O=C[C@H]1CCOC2(CCCC2)C1 86909510 573688859 /nfs/dbraw/zinc/68/88/59/573688859.db2.gz VRWINPGTYAEEKZ-VIFPVBQESA-N 0 0 168.236 1.925 10 30 ADEERN O=CCN1CCC(C(F)(F)F)CC1 83890016 573688875 /nfs/dbraw/zinc/68/88/75/573688875.db2.gz OYXUVHCTUYZTHF-UHFFFAOYSA-N 0 0 195.184 1.460 10 30 ADEERN CCCCCN1CC[C@](N)(C#N)C1 259170198 573689567 /nfs/dbraw/zinc/68/95/67/573689567.db2.gz AQFJXGKAEBKKBO-JTQLQIEISA-N 0 0 181.283 1.103 10 30 ADEERN C=CC[C@@](C)(C(C)=O)[C@H](C)O 238478621 573688946 /nfs/dbraw/zinc/68/89/46/573688946.db2.gz LQGIFFZFPQYYEO-IONNQARKSA-N 0 0 156.225 1.539 10 30 ADEERN CC(C)c1cc(N[C@H](C)C#N)ncn1 259556274 573688947 /nfs/dbraw/zinc/68/89/47/573688947.db2.gz UTTDPWMWMBPBJX-MRVPVSSYSA-N 0 0 190.250 1.924 10 30 ADEERN CC[C@H](C#N)C1(c2cc[nH]c2)COC1 259158200 573688966 /nfs/dbraw/zinc/68/89/66/573688966.db2.gz INDDSLNSPMKWGA-SECBINFHSA-N 0 0 190.246 1.832 10 30 ADEERN CN1CCN(CC2(CC#N)CC2)C1=O 83862410 573688990 /nfs/dbraw/zinc/68/89/90/573688990.db2.gz XJPSMVQXROPRRT-UHFFFAOYSA-N 0 0 193.250 1.048 10 30 ADEERN N#CCc1cccc2nc(C3CC3)nn12 214937846 573689034 /nfs/dbraw/zinc/68/90/34/573689034.db2.gz GMYXKRVXILXICH-UHFFFAOYSA-N 0 0 198.229 1.673 10 30 ADEERN CC(C)c1cc(N[C@@H](C)C#N)ncn1 259556276 573689041 /nfs/dbraw/zinc/68/90/41/573689041.db2.gz UTTDPWMWMBPBJX-QMMMGPOBSA-N 0 0 190.250 1.924 10 30 ADEERN N#Cc1nc(C(F)(F)F)ns1 259618173 573689065 /nfs/dbraw/zinc/68/90/65/573689065.db2.gz GPMXFKKSNXTUFU-UHFFFAOYSA-N 0 0 179.126 1.429 10 30 ADEERN Cc1cc(N)n(-c2ccccc2C#N)n1 214936667 573689109 /nfs/dbraw/zinc/68/91/09/573689109.db2.gz AGIQDOHWISTGDD-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN C=CCc1ncncc1Br 237972710 573689132 /nfs/dbraw/zinc/68/91/32/573689132.db2.gz RENRRVKQKLCDOM-UHFFFAOYSA-N 0 0 199.051 1.968 10 30 ADEERN C=C/C=C/C#C[C@H](C)O 238479108 573689137 /nfs/dbraw/zinc/68/91/37/573689137.db2.gz SIULFUJVTCCEAA-ZJELKQJVSA-N 0 0 122.167 1.113 10 30 ADEERN C[C@H](O)C#C[C@H](O)c1cccs1 238478872 573689144 /nfs/dbraw/zinc/68/91/44/573689144.db2.gz QOZLBGBONVIXCA-YUMQZZPRSA-N 0 0 182.244 1.166 10 30 ADEERN C[C@H](C#N)N1CCOCC2(CC2)C1 306433638 573689157 /nfs/dbraw/zinc/68/91/57/573689157.db2.gz XKVSWVVAXPILMH-SECBINFHSA-N 0 0 180.251 1.011 10 30 ADEERN N#CCc1ccnc2[nH]c(C3CC3)nc12 214937426 573689183 /nfs/dbraw/zinc/68/91/83/573689183.db2.gz FAYPYEFUPWVMDF-UHFFFAOYSA-N 0 0 198.229 1.901 10 30 ADEERN C[C@]1(CO)CC2=C(C1)C(=O)CCC2 238478967 573689194 /nfs/dbraw/zinc/68/91/94/573689194.db2.gz WNPZYVBLVUSRQS-NSHDSACASA-N 0 0 180.247 1.828 10 30 ADEERN N#Cc1nc(CC2CCCC2)oc1N 85017105 573689219 /nfs/dbraw/zinc/68/92/19/573689219.db2.gz UKSRVEZKJUFFOH-UHFFFAOYSA-N 0 0 191.234 1.861 10 30 ADEERN Cc1ccoc1-c1nc(C#N)c(N)o1 85016931 573689266 /nfs/dbraw/zinc/68/92/66/573689266.db2.gz OORLVCQIFAJEJW-UHFFFAOYSA-N 0 0 189.174 1.697 10 30 ADEERN N#Cc1nc(CC(F)(F)F)oc1N 85017014 573689279 /nfs/dbraw/zinc/68/92/79/573689279.db2.gz ACPQMTULJSHLRX-UHFFFAOYSA-N 0 0 191.112 1.233 10 30 ADEERN C=C[C@H](O)[C@@H](C)C(=S)N(C)C 238478653 573689288 /nfs/dbraw/zinc/68/92/88/573689288.db2.gz LVZACGDCHBLQNT-RQJHMYQMSA-N 0 0 173.281 1.058 10 30 ADEERN C=C[C@H]1CC[C@]1(C)CO 238479593 573689317 /nfs/dbraw/zinc/68/93/17/573689317.db2.gz WIKKDODKYKETIF-JGVFFNPUSA-N 0 0 126.199 1.581 10 30 ADEERN N#CCOC(=O)C1(C(F)(F)F)CC1 308421359 573689333 /nfs/dbraw/zinc/68/93/33/573689333.db2.gz SZDFRJHIAFPIPK-UHFFFAOYSA-N 0 0 193.124 1.396 10 30 ADEERN C=CCOC/C=C(/C)CO 238479181 573689342 /nfs/dbraw/zinc/68/93/42/573689342.db2.gz JGPXDVWMPWVPAR-YWEYNIOJSA-N 0 0 142.198 1.128 10 30 ADEERN C=C[C@H](O)CNc1ccccc1C 238479197 573689348 /nfs/dbraw/zinc/68/93/48/573689348.db2.gz SFPBMYMDHZZCIM-JTQLQIEISA-N 0 0 177.247 1.954 10 30 ADEERN Cc1cc(-c2nc(C#N)c(N)o2)on1 85016840 573689352 /nfs/dbraw/zinc/68/93/52/573689352.db2.gz MPMASJIEBOQULN-UHFFFAOYSA-N 0 0 190.162 1.092 10 30 ADEERN O=C[C@@H]1CCO[C@@]2(CCSC2)C1 86909537 573689364 /nfs/dbraw/zinc/68/93/64/573689364.db2.gz IYELQQYFUIQLFG-BDAKNGLRSA-N 0 0 186.276 1.488 10 30 ADEERN C/C=C(/C)[C@H](O)C#CC(C)(C)O 237981666 573689395 /nfs/dbraw/zinc/68/93/95/573689395.db2.gz OZSMEJOHOKBZAL-BZJXQOFCSA-N 0 0 168.236 1.088 10 30 ADEERN Cc1ccncc1[C@H]1C[NH2+]C[C@@H]1C#N 238478599 573689399 /nfs/dbraw/zinc/68/93/99/573689399.db2.gz KIXWPTYTVPFCLK-ONGXEEELSA-N 0 0 187.246 1.217 10 30 ADEERN Cc1nc(N(C)CCC#N)ccc1N 122051894 573689598 /nfs/dbraw/zinc/68/95/98/573689598.db2.gz YHKMNUTUTXHPOF-UHFFFAOYSA-N 0 0 190.250 1.322 10 30 ADEERN CC1=CC(=O)[C@@](C)([C@H](C)O)C1 238479631 573689459 /nfs/dbraw/zinc/68/94/59/573689459.db2.gz IXRHCOYMEWUSHK-IONNQARKSA-N 0 0 154.209 1.293 10 30 ADEERN N#C[C@@H](c1ncc[nH]1)C1CCOCC1 259157795 573689649 /nfs/dbraw/zinc/68/96/49/573689649.db2.gz NKQPJSITKJPIMB-SECBINFHSA-N 0 0 191.234 1.443 10 30 ADEERN Cc1noc(C#N)c1-c1cnco1 259556614 573689652 /nfs/dbraw/zinc/68/96/52/573689652.db2.gz WMZVQUANFNGPHP-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN C[C@]1(CO)CCC2(C=CC(=O)C=C2)C1 238479176 573689655 /nfs/dbraw/zinc/68/96/55/573689655.db2.gz XQARUOZXSOHLOY-NSHDSACASA-N 0 0 192.258 1.850 10 30 ADEERN C=C(C)[C@@H](O)/C(C)=C\C 237981835 573689661 /nfs/dbraw/zinc/68/96/61/573689661.db2.gz NSJNCSGXGYLEFV-GRKOMRHMSA-N 0 0 126.199 1.890 10 30 ADEERN Cc1ccc2c(c1F)CCN[C@@H]2C=O 75749453 573689668 /nfs/dbraw/zinc/68/96/68/573689668.db2.gz IBTJYCJHFXMMMV-SNVBAGLBSA-N 0 0 193.221 1.520 10 30 ADEERN N#C[C@H]1CCO[C@@]2(CCSC2)C1 86903733 573689671 /nfs/dbraw/zinc/68/96/71/573689671.db2.gz OGRYLPPQJWQKQJ-IUCAKERBSA-N 0 0 183.276 1.812 10 30 ADEERN C[C@H]([NH2+]CC1CCOCC1)[C@@H](C)C#N 308675966 573689674 /nfs/dbraw/zinc/68/96/74/573689674.db2.gz WEKWKCSZMFYNQE-UWVGGRQHSA-N 0 0 196.294 1.551 10 30 ADEERN Cc1cc(C#N)c([O-])c(C(F)F)n1 238478593 573689699 /nfs/dbraw/zinc/68/96/99/573689699.db2.gz DTBVYKRXZIBGPX-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN C[C@@](O)(C=O)[C@@H]1CCOC2(CCC2)C1 86908497 573689739 /nfs/dbraw/zinc/68/97/39/573689739.db2.gz VZVWFALJWKAVGC-NXEZZACHSA-N 0 0 198.262 1.286 10 30 ADEERN CNc1cc(C#N)nc(-c2ccc[nH]2)n1 259158132 573689744 /nfs/dbraw/zinc/68/97/44/573689744.db2.gz GFFVNSFQMLWUNF-UHFFFAOYSA-N 0 0 199.217 1.385 10 30 ADEERN Cc1cccc([C@@H](O)C#C[C@H](C)O)c1 238478817 573689763 /nfs/dbraw/zinc/68/97/63/573689763.db2.gz LLTVDFCTSFEEHT-JQWIXIFHSA-N 0 0 190.242 1.413 10 30 ADEERN C=C[C@@H](O)CNc1ccccc1C 238479308 573689800 /nfs/dbraw/zinc/68/98/00/573689800.db2.gz SFPBMYMDHZZCIM-SNVBAGLBSA-N 0 0 177.247 1.954 10 30 ADEERN C#CC[C@@H](CC)NC(=O)NC(C)(C)C 130856829 573689809 /nfs/dbraw/zinc/68/98/09/573689809.db2.gz PURTVCKTHILMQY-SECBINFHSA-N 0 0 196.294 1.886 10 30 ADEERN C=C[C@@H](C)C#C[C@H](C)O 238478581 573689817 /nfs/dbraw/zinc/68/98/17/573689817.db2.gz JETAFFIEUUAOIA-SFYZADRCSA-N 0 0 124.183 1.193 10 30 ADEERN C[C@H](C#N)[C@@H](C)[NH2+]CC1CCOCC1 308675964 573689827 /nfs/dbraw/zinc/68/98/27/573689827.db2.gz WEKWKCSZMFYNQE-NXEZZACHSA-N 0 0 196.294 1.551 10 30 ADEERN C[C@H](O)C#C[C@](C)(O)c1ccccc1 238478963 573689865 /nfs/dbraw/zinc/68/98/65/573689865.db2.gz GRBXHBUFUFGGSX-JQWIXIFHSA-N 0 0 190.242 1.278 10 30 ADEERN COc1cc2c(cc1C#N)OCCO2 258085540 573689901 /nfs/dbraw/zinc/68/99/01/573689901.db2.gz NLUFSZJOAKEBNY-UHFFFAOYSA-N 0 0 191.186 1.338 10 30 ADEERN O=C[C@H]1CCO[C@]2(CCSC2)C1 86909547 573689906 /nfs/dbraw/zinc/68/99/06/573689906.db2.gz IYELQQYFUIQLFG-DTWKUNHWSA-N 0 0 186.276 1.488 10 30 ADEERN C=CCC(=O)C1(O)CCCCC1 236484976 573689955 /nfs/dbraw/zinc/68/99/55/573689955.db2.gz YJHUUMDHNJGSTN-UHFFFAOYSA-N 0 0 168.236 1.827 10 30 ADEERN C=C[C@@H](CO)[NH2+][C@@H](C)c1ccc(C)o1 308675268 573689969 /nfs/dbraw/zinc/68/99/69/573689969.db2.gz VZUXVWIIFSGIFE-UWVGGRQHSA-N 0 0 195.262 1.786 10 30 ADEERN N#C[C@H]1CCO[C@]2(CCSC2)C1 86903737 573689981 /nfs/dbraw/zinc/68/99/81/573689981.db2.gz OGRYLPPQJWQKQJ-DTWKUNHWSA-N 0 0 183.276 1.812 10 30 ADEERN C#CC[N@H+]1CC[C@@H](COC(F)F)C1 308417015 573690013 /nfs/dbraw/zinc/69/00/13/573690013.db2.gz RBUNOOSGOCKUEW-MRVPVSSYSA-N 0 0 189.205 1.181 10 30 ADEERN Cc1cccc(NC(=O)NCC=O)c1 258094048 573690021 /nfs/dbraw/zinc/69/00/21/573690021.db2.gz JVOJKDZIZFNCAA-UHFFFAOYSA-N 0 0 192.218 1.315 10 30 ADEERN O=C[C@@H]1CCOC2(CCCC2)C1 86909506 573690022 /nfs/dbraw/zinc/69/00/22/573690022.db2.gz VRWINPGTYAEEKZ-SECBINFHSA-N 0 0 168.236 1.925 10 30 ADEERN [NH3+][C@@H](CS)c1cccnc1 258094170 573690040 /nfs/dbraw/zinc/69/00/40/573690040.db2.gz JYPXMVAKAAFBER-ZETCQYMHSA-N 0 0 154.238 1.011 10 30 ADEERN CC(C)C(C#N)(NCCO)C(C)C 393551058 573690179 /nfs/dbraw/zinc/69/01/79/573690179.db2.gz YTYNZUQKQWAYQP-UHFFFAOYSA-N 0 0 184.283 1.143 10 30 ADEERN N#C[C@H]1CCOC2(CCOCC2)C1 86903713 573690072 /nfs/dbraw/zinc/69/00/72/573690072.db2.gz PUJOASQSGYLMLH-VIFPVBQESA-N 0 0 181.235 1.486 10 30 ADEERN N#CCc1ccnc2c1ncn2C1CC1 214937498 573690077 /nfs/dbraw/zinc/69/00/77/573690077.db2.gz YIACCZBXJCFXAI-UHFFFAOYSA-N 0 0 198.229 1.832 10 30 ADEERN C[C@@H]1C[C@@]1(C)[C@H](C#N)N1CCOCC1 714731090 573690085 /nfs/dbraw/zinc/69/00/85/573690085.db2.gz REUBMHLHWJZHHE-OUAUKWLOSA-N 0 0 194.278 1.257 10 30 ADEERN C[C@](O)(C=O)[C@H]1CCOC2(CCC2)C1 86908503 573690089 /nfs/dbraw/zinc/69/00/89/573690089.db2.gz VZVWFALJWKAVGC-UWVGGRQHSA-N 0 0 198.262 1.286 10 30 ADEERN Cc1cnn(-c2ccc(CC#N)cc2)n1 214937974 573690095 /nfs/dbraw/zinc/69/00/95/573690095.db2.gz MVHQRPHACUDKFZ-UHFFFAOYSA-N 0 0 198.229 1.642 10 30 ADEERN Cc1ccc(C#C[C@H](C)O)cn1 238479385 573690164 /nfs/dbraw/zinc/69/01/64/573690164.db2.gz LKEULWKLFIJDNB-VIFPVBQESA-N 0 0 161.204 1.122 10 30 ADEERN C[C@H]1CCC(N(C)C)=CC1=O 238479575 573690170 /nfs/dbraw/zinc/69/01/70/573690170.db2.gz ZBLMQQWTABASTE-ZETCQYMHSA-N 0 0 153.225 1.431 10 30 ADEERN C=C(C)[C@@H](CO)N[C@@H](C)c1ccon1 308570828 573690194 /nfs/dbraw/zinc/69/01/94/573690194.db2.gz KFFYIVNOIBZXBP-WCBMZHEXSA-N 0 0 196.250 1.262 10 30 ADEERN N/C(=N/O)[C@H]1CCOC2(CCC2)C1 86903822 573690224 /nfs/dbraw/zinc/69/02/24/573690224.db2.gz VDQOJJIDAHCGFS-ZETCQYMHSA-N 0 0 184.239 1.082 10 30 ADEERN CCCN(CC#N)C[C@H](C)COC 308421854 573690284 /nfs/dbraw/zinc/69/02/84/573690284.db2.gz PBCZIMFWSAXCNM-JTQLQIEISA-N 0 0 184.283 1.504 10 30 ADEERN Cc1ccc([C@@H](O)C#C[C@H](C)O)cc1 238478778 573690323 /nfs/dbraw/zinc/69/03/23/573690323.db2.gz IDBXDTDLFYWNTR-JQWIXIFHSA-N 0 0 190.242 1.413 10 30 ADEERN C#C[C@H](CC)OC(=O)CCC(C)=O 308422376 573690492 /nfs/dbraw/zinc/69/04/92/573690492.db2.gz PDGXMUCZRFERQX-SECBINFHSA-N 0 0 182.219 1.311 10 30 ADEERN C=C[C@](C)(O)[C@H](O)/C(C)=C\C 237979685 573690350 /nfs/dbraw/zinc/69/03/50/573690350.db2.gz IYDAOFZZRIDUTE-ZONUIFDKSA-N 0 0 156.225 1.251 10 30 ADEERN Cc1cc(F)cc2c1CCN[C@@H]2C=O 75737596 573690398 /nfs/dbraw/zinc/69/03/98/573690398.db2.gz DIFCWKUKGQCATC-LLVKDONJSA-N 0 0 193.221 1.520 10 30 ADEERN C[C@H](C#N)c1ccn2cnnc2c1 259556758 573690415 /nfs/dbraw/zinc/69/04/15/573690415.db2.gz CCBWGAPPWQLAKF-SSDOTTSWSA-N 0 0 172.191 1.356 10 30 ADEERN COc1c(F)cc(C)c(C#N)c1O 258093638 573690448 /nfs/dbraw/zinc/69/04/48/573690448.db2.gz XAPWJGKPGHMODQ-UHFFFAOYSA-N 0 0 181.166 1.720 10 30 ADEERN Cc1cnn(-c2cccc(CC#N)c2)n1 214938042 573690475 /nfs/dbraw/zinc/69/04/75/573690475.db2.gz FHIWDPUKCPSNBC-UHFFFAOYSA-N 0 0 198.229 1.642 10 30 ADEERN C#C[C@@H](O)CC1CCCC1 122118535 573701506 /nfs/dbraw/zinc/70/15/06/573701506.db2.gz COWXBDXUYNYHOG-SECBINFHSA-N 0 0 138.210 1.561 10 30 ADEERN N#CCCc1ncn2c1CCCC2 259556782 573691196 /nfs/dbraw/zinc/69/11/96/573691196.db2.gz CCWMWCUXZQXCKK-UHFFFAOYSA-N 0 0 175.235 1.676 10 30 ADEERN CCCC(CC)=NNC[C@H](C)CO 308419109 573691213 /nfs/dbraw/zinc/69/12/13/573691213.db2.gz OCUNAOIZKFHGCI-VIFPVBQESA-N 0 0 186.299 1.771 10 30 ADEERN O=CC[C@H]1CCO[C@@]2(CCOC2)C1 86914099 573691218 /nfs/dbraw/zinc/69/12/18/573691218.db2.gz ONSHESGVAONAFA-UWVGGRQHSA-N 0 0 184.235 1.161 10 30 ADEERN Cc1cc(O)cc([C@H](N)CC#N)c1 238479856 573691219 /nfs/dbraw/zinc/69/12/19/573691219.db2.gz YXYIIQQCPPOWOO-SNVBAGLBSA-N 0 0 176.219 1.614 10 30 ADEERN CC[C@H](CC#N)OC(=O)[C@H](C)OC 308419602 573691232 /nfs/dbraw/zinc/69/12/32/573691232.db2.gz OGIQXCRGQYCZFD-JGVFFNPUSA-N 0 0 185.223 1.257 10 30 ADEERN O=CCC1(O)C2CC3CC(C2)CC1C3 236479235 573691237 /nfs/dbraw/zinc/69/12/37/573691237.db2.gz XEUFWOJVFUFMHT-UHFFFAOYSA-N 0 0 194.274 1.763 10 30 ADEERN N#CCC1(CN2CCOC2=O)CC1 83862389 573691249 /nfs/dbraw/zinc/69/12/49/573691249.db2.gz YPHCBDRUIGBDIM-UHFFFAOYSA-N 0 0 180.207 1.132 10 30 ADEERN N#C[C@H](c1ccncc1)c1ncccn1 259162696 573691314 /nfs/dbraw/zinc/69/13/14/573691314.db2.gz NTSDDHOUQSGOLY-SNVBAGLBSA-N 0 0 196.213 1.527 10 30 ADEERN C[C@H](O)C#Cc1cccc2c1NCC2 238479973 573691325 /nfs/dbraw/zinc/69/13/25/573691325.db2.gz BYQMODZHTOBVJO-VIFPVBQESA-N 0 0 187.242 1.387 10 30 ADEERN O=CCC[C@@H]1CCO[C@]2(CCOC2)C1 86915104 573691328 /nfs/dbraw/zinc/69/13/28/573691328.db2.gz QVVLZZCIQRXNCZ-GHMZBOCLSA-N 0 0 198.262 1.551 10 30 ADEERN CN[C@@H](C#N)c1ccc(C)o1 259161313 573691334 /nfs/dbraw/zinc/69/13/34/573691334.db2.gz CVUFHMMDHBOLFW-ZETCQYMHSA-N 0 0 150.181 1.372 10 30 ADEERN C#C[C@H](O)C/C(C)=C\C=C 238479712 573691356 /nfs/dbraw/zinc/69/13/56/573691356.db2.gz NBJHUNMLXTVHCF-XZLDQRQTSA-N 0 0 136.194 1.503 10 30 ADEERN COc1ccc([C@@H](N)S)c(OC)c1 259164484 573691384 /nfs/dbraw/zinc/69/13/84/573691384.db2.gz CAVNRYYNRQQGAN-VIFPVBQESA-N 0 0 199.275 1.591 10 30 ADEERN N#Cc1cn(C2CCCC2)cn1 258093869 573691389 /nfs/dbraw/zinc/69/13/89/573691389.db2.gz XBKHWWKGJQVHAM-UHFFFAOYSA-N 0 0 161.208 1.870 10 30 ADEERN C=C[C@H]([NH3+])c1cc(C#N)cc(C)c1[O-] 238479850 573691415 /nfs/dbraw/zinc/69/14/15/573691415.db2.gz JBPKASFSLUSYOT-JTQLQIEISA-N 0 0 188.230 1.758 10 30 ADEERN N#CCC(=O)c1ccc2ncoc2c1 259170584 573691431 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/nfs/dbraw/zinc/69/26/49/573692649.db2.gz SSYRHLAWELKPLS-SECBINFHSA-N 0 0 192.262 1.549 10 30 ADEERN C[C@H](O)C#Cc1cccc2c1CCN2 238479994 573692657 /nfs/dbraw/zinc/69/26/57/573692657.db2.gz QILIFGKEYULESR-VIFPVBQESA-N 0 0 187.242 1.387 10 30 ADEERN Cc1cc2ncc(C3(C#N)CC3)cn2n1 214938242 573692680 /nfs/dbraw/zinc/69/26/80/573692680.db2.gz DNYYZVFSANDVTA-UHFFFAOYSA-N 0 0 198.229 1.593 10 30 ADEERN C=C[C@H](O)C#C/C=C/C 237991132 573692711 /nfs/dbraw/zinc/69/27/11/573692711.db2.gz DWTSYMOYVJZOBN-WGAJWPLOSA-N 0 0 122.167 1.113 10 30 ADEERN CCCC(CC)=NNC[C@@H](C)CO 308419108 573692772 /nfs/dbraw/zinc/69/27/72/573692772.db2.gz OCUNAOIZKFHGCI-SECBINFHSA-N 0 0 186.299 1.771 10 30 ADEERN CC[S@](=O)CC1(CC#N)CC1 83862562 573692833 /nfs/dbraw/zinc/69/28/33/573692833.db2.gz RIMKUWQIIVGENA-LLVKDONJSA-N 0 0 171.265 1.449 10 30 ADEERN C=C[C@H](C)[N@H+]1CCC[C@]1(CC)C(=O)[O-] 215632779 573692861 /nfs/dbraw/zinc/69/28/61/573692861.db2.gz JBJOKMMGVZQHPT-GXSJLCMTSA-N 0 0 197.278 1.890 10 30 ADEERN O[C@H](CCS)c1ccc[nH]1 259165424 573692866 /nfs/dbraw/zinc/69/28/66/573692866.db2.gz NZFPVPMJZDFTOP-SSDOTTSWSA-N 0 0 157.238 1.368 10 30 ADEERN N#CCCOC(=O)c1ccccn1 308419352 573692872 /nfs/dbraw/zinc/69/28/72/573692872.db2.gz SAADXRRPNCTCAI-UHFFFAOYSA-N 0 0 176.175 1.152 10 30 ADEERN C[C@@H](C#N)CSC(=S)N(C)C 223259582 573692885 /nfs/dbraw/zinc/69/28/85/573692885.db2.gz SUNWZGNXEORPGU-LURJTMIESA-N 0 0 188.321 1.726 10 30 ADEERN C=CC[C@H]1C[C@@H]1C(=O)OC 197467679 573694439 /nfs/dbraw/zinc/69/44/39/573694439.db2.gz ZATBJFYOVMQWMX-BQBZGAKWSA-N 0 0 140.182 1.372 10 30 ADEERN O=CC[C@@H]1CCOC2(CCOCC2)C1 86914136 573694389 /nfs/dbraw/zinc/69/43/89/573694389.db2.gz LPJAKJNPPDYCBG-SNVBAGLBSA-N 0 0 198.262 1.551 10 30 ADEERN O=CCc1coc(-c2cccnc2)n1 258094517 573694390 /nfs/dbraw/zinc/69/43/90/573694390.db2.gz NCAAJYCKHUNKPR-UHFFFAOYSA-N 0 0 188.186 1.478 10 30 ADEERN C=C[C@H](O)c1ccc(C)cc1O 238480758 573694392 /nfs/dbraw/zinc/69/43/92/573694392.db2.gz AEIBORIIMVWBLE-VIFPVBQESA-N 0 0 164.204 1.920 10 30 ADEERN C=C[C@@H](CO)Nc1ccccc1C 238480946 573693772 /nfs/dbraw/zinc/69/37/72/573693772.db2.gz VPACLRILIXGFDJ-JTQLQIEISA-N 0 0 177.247 1.954 10 30 ADEERN C=C[C@@](C)(O)c1ccc(C#N)cc1 122095276 573693807 /nfs/dbraw/zinc/69/38/07/573693807.db2.gz WVXQIBAGKIGVDK-LLVKDONJSA-N 0 0 173.215 1.952 10 30 ADEERN CC(=NCc1ccc(F)cc1)NC#N 238481768 573693849 /nfs/dbraw/zinc/69/38/49/573693849.db2.gz QZIDQJCCSLAMDB-UHFFFAOYSA-N 0 0 191.209 1.815 10 30 ADEERN C[C@@H](C#N)c1ccn2cnnc2c1 259556761 573693853 /nfs/dbraw/zinc/69/38/53/573693853.db2.gz CCBWGAPPWQLAKF-ZETCQYMHSA-N 0 0 172.191 1.356 10 30 ADEERN O=CCc1coc([C@@H]2CCSC2)n1 258087761 573693875 /nfs/dbraw/zinc/69/38/75/573693875.db2.gz MTHHGFLDTYGTDP-SSDOTTSWSA-N 0 0 197.259 1.637 10 30 ADEERN CC(=NCc1ccco1)NC#N 238481848 573693899 /nfs/dbraw/zinc/69/38/99/573693899.db2.gz DKHYUSGUDVNHNC-UHFFFAOYSA-N 0 0 163.180 1.269 10 30 ADEERN N#Cc1nc(Cl)cc(NC2CC2)n1 247751625 573693901 /nfs/dbraw/zinc/69/39/01/573693901.db2.gz SZEPJKQZQMRSNU-UHFFFAOYSA-N 0 0 194.625 1.576 10 30 ADEERN N#C[C@@H]1C(=O)NC[C@@H]1C1CCCCC1 259557446 573693942 /nfs/dbraw/zinc/69/39/42/573693942.db2.gz ACCKZPUBQZSDPK-VHSXEESVSA-N 0 0 192.262 1.452 10 30 ADEERN C/C(=N/Cl)NC(=O)c1ccccc1 238481955 573693969 /nfs/dbraw/zinc/69/39/69/573693969.db2.gz QACZGAMUHMEZEO-UHFFFAOYSA-N 0 0 196.637 1.989 10 30 ADEERN Cc1cc(C#N)cc2c1C[NH2+]C2 238480853 573693979 /nfs/dbraw/zinc/69/39/79/573693979.db2.gz RZOJRBAFSSLZLI-UHFFFAOYSA-N 0 0 158.204 1.470 10 30 ADEERN C#CCN(CCC)C(=O)OC(C)C 130746924 573693987 /nfs/dbraw/zinc/69/39/87/573693987.db2.gz FUBLTPURPWOJAX-UHFFFAOYSA-N 0 0 183.251 1.877 10 30 ADEERN CC(C)[C@@H](C#N)S(=O)(=O)C(C)C 259164636 573694024 /nfs/dbraw/zinc/69/40/24/573694024.db2.gz GZIHMQDWOPXNDE-MRVPVSSYSA-N 0 0 189.280 1.358 10 30 ADEERN C[C@H]1CCC2=CC(=O)CC[C@@]21O 238481174 573694036 /nfs/dbraw/zinc/69/40/36/573694036.db2.gz AXNTYYLULPLQLY-XVKPBYJWSA-N 0 0 166.220 1.437 10 30 ADEERN CC(C)(C#N)NCc1cc[nH]c1 258881952 573694046 /nfs/dbraw/zinc/69/40/46/573694046.db2.gz VPLWIPMHTFKTCZ-UHFFFAOYSA-N 0 0 163.224 1.406 10 30 ADEERN C#CCN(C)C(=O)N(CC)CC 130744539 573694057 /nfs/dbraw/zinc/69/40/57/573694057.db2.gz FCHSYWDUPPTTJK-UHFFFAOYSA-N 0 0 168.240 1.013 10 30 ADEERN CCc1ccc(C(=O)OCC#N)s1 308418520 573694071 /nfs/dbraw/zinc/69/40/71/573694071.db2.gz NWNVVKZWOCGPSA-UHFFFAOYSA-N 0 0 195.243 1.991 10 30 ADEERN C=C(C)[C@H](O)/C(C)=C\C 237978818 573694077 /nfs/dbraw/zinc/69/40/77/573694077.db2.gz NSJNCSGXGYLEFV-TVSKSKRASA-N 0 0 126.199 1.890 10 30 ADEERN CC(C)C[C@@H](F)CC=O 257851056 573694080 /nfs/dbraw/zinc/69/40/80/573694080.db2.gz RPBMVCUSAWILJT-ZETCQYMHSA-N 0 0 132.178 1.960 10 30 ADEERN N#CCCc1cc2cncnc2o1 259556702 573694129 /nfs/dbraw/zinc/69/41/29/573694129.db2.gz CAFJJPTWELOJNV-UHFFFAOYSA-N 0 0 173.175 1.679 10 30 ADEERN C#C[C@H](O)[C@H](C)C(C)C 122070213 573694160 /nfs/dbraw/zinc/69/41/60/573694160.db2.gz RLTHPUADKCAALN-SFYZADRCSA-N 0 0 126.199 1.273 10 30 ADEERN C/C=C/C#CC#C/C=C/[C@@H](C)O 237990819 573694184 /nfs/dbraw/zinc/69/41/84/573694184.db2.gz MCBMUMREDDVVHI-WLOVEKLZSA-N 0 0 160.216 1.506 10 30 ADEERN CC1=C(C)C(=O)[C@@H](C)CO1 238481500 573694192 /nfs/dbraw/zinc/69/41/92/573694192.db2.gz OTQYZLHDBZXHQH-YFKPBYRVSA-N 0 0 140.182 1.516 10 30 ADEERN Cc1[nH]c2c(N)cccc2c1C#N 238481394 573694200 /nfs/dbraw/zinc/69/42/00/573694200.db2.gz KBOQSVFHOXJMPG-UHFFFAOYSA-N 0 0 171.203 1.930 10 30 ADEERN C[S@](=O)CC1(CC#N)CC1 83862585 573694243 /nfs/dbraw/zinc/69/42/43/573694243.db2.gz RCBXBEJXGQOISN-SNVBAGLBSA-N 0 0 157.238 1.059 10 30 ADEERN O=CC[C@@H]1CCO[C@]2(CCOC2)C1 86914097 573694315 /nfs/dbraw/zinc/69/43/15/573694315.db2.gz ONSHESGVAONAFA-NXEZZACHSA-N 0 0 184.235 1.161 10 30 ADEERN N#CC1(c2cnc3ccnn3c2)CCC1 214938173 573694326 /nfs/dbraw/zinc/69/43/26/573694326.db2.gz ULRNSUGDHWKMAI-UHFFFAOYSA-N 0 0 198.229 1.675 10 30 ADEERN C#C[C@@H](O)c1coc(C)c1 122081783 573695655 /nfs/dbraw/zinc/69/56/55/573695655.db2.gz BJNUWYLPTFQKLH-MRVPVSSYSA-N 0 0 136.150 1.255 10 30 ADEERN CC1(C)C[C@](O)(CC#N)C(C)(C)O1 86928938 573699485 /nfs/dbraw/zinc/69/94/85/573699485.db2.gz HXMGULOQAWMFQD-SNVBAGLBSA-N 0 0 183.251 1.609 10 30 ADEERN N#CCc1c(F)ccc2c1CCO2 258088299 573695168 /nfs/dbraw/zinc/69/51/68/573695168.db2.gz WMHHADJSPOOTSI-UHFFFAOYSA-N 0 0 177.178 1.827 10 30 ADEERN CCCc1cnc(NCCC#N)nc1 259161675 573695213 /nfs/dbraw/zinc/69/52/13/573695213.db2.gz FQHMTRCZRJJCRV-UHFFFAOYSA-N 0 0 190.250 1.755 10 30 ADEERN CSc1ncc([C@@H](N)C#N)c(C)n1 259557543 573695265 /nfs/dbraw/zinc/69/52/65/573695265.db2.gz ADFHJUKLQCQJFN-ZETCQYMHSA-N 0 0 194.263 1.030 10 30 ADEERN C[C@H]1N[C@H](C#N)C(C)(C)S1 238481870 573695328 /nfs/dbraw/zinc/69/53/28/573695328.db2.gz UFFZMYFHDPLSBY-NTSWFWBYSA-N 0 0 156.254 1.340 10 30 ADEERN C[C@H]1COC2=C1C(=O)CCC2 238481599 573696052 /nfs/dbraw/zinc/69/60/52/573696052.db2.gz YNVBKZRDBLNWEY-LURJTMIESA-N 0 0 152.193 1.660 10 30 ADEERN N#CC1(C2(C3CCC3)COC2)COC1 259162433 573695338 /nfs/dbraw/zinc/69/53/38/573695338.db2.gz IRXNOXVCWLCURF-UHFFFAOYSA-N 0 0 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573701213 /nfs/dbraw/zinc/70/12/13/573701213.db2.gz TWMTZYVUSONFDO-ZJUUUORDSA-N 0 0 195.262 1.006 10 30 ADEERN C=C[C@@]1(C)[C@H]2C=CC[C@H]2[C@H]1O 238483270 573701415 /nfs/dbraw/zinc/70/14/15/573701415.db2.gz ILYJSVSMGVCFJN-RGOKHQFPSA-N 0 0 150.221 1.746 10 30 ADEERN N#Cc1cc([C@@H](O)CC=O)ccc1F 236523135 573701232 /nfs/dbraw/zinc/70/12/32/573701232.db2.gz LFEABTIZPZWYMZ-JTQLQIEISA-N 0 0 193.177 1.320 10 30 ADEERN CN(C)c1cccc2c1CC[C@H]2C=O 257848162 573701236 /nfs/dbraw/zinc/70/12/36/573701236.db2.gz OFFJZUCVMSLGEX-VIFPVBQESA-N 0 0 189.258 1.981 10 30 ADEERN C=CC(=O)CCCOC 83944338 573701237 /nfs/dbraw/zinc/70/12/37/573701237.db2.gz HLXNMZGNDQZKIJ-UHFFFAOYSA-N 0 0 128.171 1.168 10 30 ADEERN N#Cc1ccccc1[C@@H](O)CC=O 236523211 573701245 /nfs/dbraw/zinc/70/12/45/573701245.db2.gz QRDOZUSIKSZONC-JTQLQIEISA-N 0 0 175.187 1.181 10 30 ADEERN C=CC(=O)c1cccc(C)n1 83944228 573701255 /nfs/dbraw/zinc/70/12/55/573701255.db2.gz OBJMUGDFEMBBRW-UHFFFAOYSA-N 0 0 147.177 1.759 10 30 ADEERN CC(C)(C)C1(C#N)COC1 259165893 573701338 /nfs/dbraw/zinc/70/13/38/573701338.db2.gz JARBPKLFPUXFBD-UHFFFAOYSA-N 0 0 139.198 1.573 10 30 ADEERN O=C(C1=COCCC1)[C@H](O)C1CC1 236524830 573701449 /nfs/dbraw/zinc/70/14/49/573701449.db2.gz PBHBHPFGRQHXCN-SECBINFHSA-N 0 0 182.219 1.021 10 30 ADEERN Cc1ccc2c(c1)[C@](O)(C=O)CCC2 257848941 573701476 /nfs/dbraw/zinc/70/14/76/573701476.db2.gz OFUXAXIEBKRGFL-GFCCVEGCSA-N 0 0 190.242 1.718 10 30 ADEERN Cc1cccc2c1C[C@H](CC=O)O2 258088849 573701533 /nfs/dbraw/zinc/70/15/33/573701533.db2.gz HUZNQYACGZLFGS-VIFPVBQESA-N 0 0 176.215 1.888 10 30 ADEERN O=CCc1cnc([C@H]2CCCS2)o1 258099618 573701576 /nfs/dbraw/zinc/70/15/76/573701576.db2.gz NKWQAOLYHLWSBQ-MRVPVSSYSA-N 0 0 197.259 1.984 10 30 ADEERN C#CC1(c2ccccn2)CC1 237999197 573701587 /nfs/dbraw/zinc/70/15/87/573701587.db2.gz DHBLETURPKYCQF-UHFFFAOYSA-N 0 0 143.189 1.746 10 30 ADEERN Cc1cc2c(c(C#N)c1O)CCO2 258099811 573701654 /nfs/dbraw/zinc/70/16/54/573701654.db2.gz XQJMJZPJWGOPLS-UHFFFAOYSA-N 0 0 175.187 1.507 10 30 ADEERN C#CCC[C@H](O)C1(O)CCCCCC1 236523337 573701690 /nfs/dbraw/zinc/70/16/90/573701690.db2.gz LWJUPSSTIIGEMX-NSHDSACASA-N 0 0 196.290 1.846 10 30 ADEERN CC1(C)C[C@@]2(CO2)C(C)(C)O1 86928695 573701691 /nfs/dbraw/zinc/70/16/91/573701691.db2.gz RQSRDLJDJQBPTO-SECBINFHSA-N 0 0 156.225 1.733 10 30 ADEERN C[C@@](F)(c1ccccc1)[C@@H](N)C#N 238483285 573701699 /nfs/dbraw/zinc/70/16/99/573701699.db2.gz QQWJLKSSRRKTGH-VHSXEESVSA-N 0 0 178.210 1.722 10 30 ADEERN CN(C)c1cccc2c1CC[C@@H]2C=O 257848160 573701707 /nfs/dbraw/zinc/70/17/07/573701707.db2.gz OFFJZUCVMSLGEX-SECBINFHSA-N 0 0 189.258 1.981 10 30 ADEERN CN[C@@]1(C#N)CC(C)(C)OC1(C)C 86927689 573701710 /nfs/dbraw/zinc/70/17/10/573701710.db2.gz PSHZSMRBECCTMX-SNVBAGLBSA-N 0 0 182.267 1.446 10 30 ADEERN C=C[C@]1(C)C[C@H](CO)[C@@H]1C=O 238483179 573701717 /nfs/dbraw/zinc/70/17/17/573701717.db2.gz WYRVTNLSRUBTDK-HRDYMLBCSA-N 0 0 154.209 1.006 10 30 ADEERN CC(=NCCC(F)=C(F)F)NC#N 238482467 573701728 /nfs/dbraw/zinc/70/17/28/573701728.db2.gz ULMWVWPCQYGPTD-UHFFFAOYSA-N 0 0 191.156 1.943 10 30 ADEERN CCC[C@@H](C#N)N1CCN(CC)C1=O 259618416 573701737 /nfs/dbraw/zinc/70/17/37/573701737.db2.gz HDSXLBNFZSUQBB-VIFPVBQESA-N 0 0 195.266 1.436 10 30 ADEERN C#CC[C@H](O)c1ncccc1Cl 236509308 573701782 /nfs/dbraw/zinc/70/17/82/573701782.db2.gz HENLYJAUZGVPHJ-QMMMGPOBSA-N 0 0 181.622 1.792 10 30 ADEERN C=C1CCC[C@H](C)[C@H](O)[C@@H]1CO 238483338 573701783 /nfs/dbraw/zinc/70/17/83/573701783.db2.gz QBPLLXKMZRKETM-AEJSXWLSSA-N 0 0 170.252 1.332 10 30 ADEERN C=CCOCCOC(=O)/C=C\CC 308425320 573701816 /nfs/dbraw/zinc/70/18/16/573701816.db2.gz WHRIGFGQEOXRMO-WAYWQWQTSA-N 0 0 184.235 1.698 10 30 ADEERN C#C[C@H](O)c1cc(C)cc(F)c1 122111427 573701843 /nfs/dbraw/zinc/70/18/43/573701843.db2.gz RRGLJDQHAVFQOV-JTQLQIEISA-N 0 0 164.179 1.801 10 30 ADEERN C=C[C@@H](CO)NC(=O)C[C@H]1C=CCC1 717539701 573702284 /nfs/dbraw/zinc/70/22/84/573702284.db2.gz TWMTZYVUSONFDO-UWVGGRQHSA-N 0 0 195.262 1.006 10 30 ADEERN Cc1cc2nsnc2cc1C#N 259558342 573701914 /nfs/dbraw/zinc/70/19/14/573701914.db2.gz CDTWWDNPSBAPSA-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN C#CCCNC(=O)[C@H]1C[C@@]1(C)CC 308425534 573701944 /nfs/dbraw/zinc/70/19/44/573701944.db2.gz QZUVNCIDCFGJNX-MWLCHTKSSA-N 0 0 179.263 1.562 10 30 ADEERN C=CC(=O)Cc1ccncc1 83944049 573701961 /nfs/dbraw/zinc/70/19/61/573701961.db2.gz MMMUVDUGPHKCNB-UHFFFAOYSA-N 0 0 147.177 1.379 10 30 ADEERN C#CCCNC(=O)/C=C(\C)CCC 393553077 573701986 /nfs/dbraw/zinc/70/19/86/573701986.db2.gz VXANZUBLAOJAQB-MDZDMXLPSA-N 0 0 179.263 1.872 10 30 ADEERN C=C[C@]1(C)C[C@]12CCC(=O)N2 238483230 573701992 /nfs/dbraw/zinc/70/19/92/573701992.db2.gz GOBFBBFQXWHSTJ-RKDXNWHRSA-N 0 0 151.209 1.231 10 30 ADEERN CC1(C)C[C@H](C=O)C(C)(C)O1 86928258 573702005 /nfs/dbraw/zinc/70/20/05/573702005.db2.gz SFALKNXEQCYYEF-SSDOTTSWSA-N 0 0 156.225 1.779 10 30 ADEERN CC1(C)C[C@@](N)(C#N)C(C)(C)O1 86927686 573702041 /nfs/dbraw/zinc/70/20/41/573702041.db2.gz HBPGWRXKZGCFSA-SECBINFHSA-N 0 0 168.240 1.185 10 30 ADEERN CC(C)c1noc(CNCCC#N)n1 308687174 573702045 /nfs/dbraw/zinc/70/20/45/573702045.db2.gz ZYDQYTHISSNZKU-UHFFFAOYSA-N 0 0 194.238 1.196 10 30 ADEERN CCC[C@H](C#N)N1CCN(CC)C1=O 259618415 573702291 /nfs/dbraw/zinc/70/22/91/573702291.db2.gz HDSXLBNFZSUQBB-SECBINFHSA-N 0 0 195.266 1.436 10 30 ADEERN Cc1nc(C#N)c(C(F)F)cc1O 238482421 573702070 /nfs/dbraw/zinc/70/20/70/573702070.db2.gz SUBRAKLZXYGOQK-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN Cc1cc2c(cn1)C[C@H](C=O)C2 238482447 573702141 /nfs/dbraw/zinc/70/21/41/573702141.db2.gz IHUJKUUYKUFEPE-MRVPVSSYSA-N 0 0 161.204 1.304 10 30 ADEERN C#CC[C@H](O)c1ccoc1Cl 236509255 573702145 /nfs/dbraw/zinc/70/21/45/573702145.db2.gz GSIZZHOZEGPQGF-ZETCQYMHSA-N 0 0 170.595 1.990 10 30 ADEERN C#CC[C@H](O)[C@@H](O)C1CCCCC1 236508547 573702150 /nfs/dbraw/zinc/70/21/50/573702150.db2.gz OLFVSXPUBIIEMG-QWRGUYRKSA-N 0 0 182.263 1.312 10 30 ADEERN C=C[C@@H](O)C#C/C=C/C=C/C 237999370 573702152 /nfs/dbraw/zinc/70/21/52/573702152.db2.gz MFFIZJCTOVMTRJ-LTGRZJNBSA-N 0 0 148.205 1.669 10 30 ADEERN C[C@H](C#N)[C@@]1(O)CC(C)(C)OC1(C)C 86928964 573702168 /nfs/dbraw/zinc/70/21/68/573702168.db2.gz NOMIOCSWDOYGNT-KCJUWKMLSA-N 0 0 197.278 1.855 10 30 ADEERN C#CC#CC[C@H]1CCCOC1 237998529 573702179 /nfs/dbraw/zinc/70/21/79/573702179.db2.gz WUSINOYQVOPWSK-JTQLQIEISA-N 0 0 148.205 1.440 10 30 ADEERN C=CC(=O)[C@@H]1CCCOC1 83944445 573702191 /nfs/dbraw/zinc/70/21/91/573702191.db2.gz HXHBCWBCBNCHEV-SSDOTTSWSA-N 0 0 140.182 1.168 10 30 ADEERN Cc1cc2c(cn1)C[C@@H](C=O)C2 238482842 573702192 /nfs/dbraw/zinc/70/21/92/573702192.db2.gz IHUJKUUYKUFEPE-QMMMGPOBSA-N 0 0 161.204 1.304 10 30 ADEERN N#CC1(C23OCC(CO2)CO3)CCC1 259558259 573702195 /nfs/dbraw/zinc/70/21/95/573702195.db2.gz SBYATPWXJPKXRC-UHFFFAOYSA-N 0 0 195.218 1.027 10 30 ADEERN Cc1cnc([C@@H]2C[C@H](C#N)CCN2)o1 259558341 573702214 /nfs/dbraw/zinc/70/22/14/573702214.db2.gz DXXVHJTUFNFHQJ-BDAKNGLRSA-N 0 0 191.234 1.547 10 30 ADEERN O=C(C1=CCCCC1)[C@@H](O)C1CC1 236519503 573702220 /nfs/dbraw/zinc/70/22/20/573702220.db2.gz UOOARDJIWBJXFZ-NSHDSACASA-N 0 0 180.247 1.827 10 30 ADEERN C#CC[C@H](O)c1ccc(Cl)o1 236509077 573702252 /nfs/dbraw/zinc/70/22/52/573702252.db2.gz LYLSYNYSEKIKNQ-LURJTMIESA-N 0 0 170.595 1.990 10 30 ADEERN C=CC(=O)CSCC 83944343 573702258 /nfs/dbraw/zinc/70/22/58/573702258.db2.gz OTPJHJUVBZWNSP-UHFFFAOYSA-N 0 0 130.212 1.495 10 30 ADEERN C=C[C@]1(C)C[C@H]1C=O 238483208 573702260 /nfs/dbraw/zinc/70/22/60/573702260.db2.gz AYZBSTNSGSTMEQ-NKWVEPMBSA-N 0 0 110.156 1.398 10 30 ADEERN O=C(C1=COCCC1)[C@@H](O)C1CC1 236519534 573702268 /nfs/dbraw/zinc/70/22/68/573702268.db2.gz PBHBHPFGRQHXCN-VIFPVBQESA-N 0 0 182.219 1.021 10 30 ADEERN C#CCC(=O)Nc1cccc(CO)c1 236506144 573702276 /nfs/dbraw/zinc/70/22/76/573702276.db2.gz SGCZYQUQBCIKBG-UHFFFAOYSA-N 0 0 189.214 1.141 10 30 ADEERN C#C[C@H](O)c1cc(F)c(F)cc1F 236507812 573702282 /nfs/dbraw/zinc/70/22/82/573702282.db2.gz SMIBGLGOOQFCRM-VIFPVBQESA-N 0 0 186.132 1.771 10 30 ADEERN C[C@@H]1C[C@@](C#N)(NCC2CC2)CS1 86937178 573704914 /nfs/dbraw/zinc/70/49/14/573704914.db2.gz OOJXEEMISXAJIY-SCZZXKLOSA-N 0 0 196.319 1.774 10 30 ADEERN C#CC[C@H](O)[C@H](O)C1CCCCC1 236508699 573703201 /nfs/dbraw/zinc/70/32/01/573703201.db2.gz OLFVSXPUBIIEMG-WDEREUQCSA-N 0 0 182.263 1.312 10 30 ADEERN C[C@@]1(C=O)CCCC[C@@]12CO2 238483859 573703212 /nfs/dbraw/zinc/70/32/12/573703212.db2.gz FIDVJQLBUOJRMQ-DTWKUNHWSA-N 0 0 154.209 1.535 10 30 ADEERN C=CCO[C@H]1C(=O)CCC[C@@H]1C 238483908 573703140 /nfs/dbraw/zinc/70/31/40/573703140.db2.gz VPIYBBCRBWGRJB-WCBMZHEXSA-N 0 0 168.236 1.947 10 30 ADEERN Cc1cccc2c1C[C@@H](CC=O)O2 258088848 573703168 /nfs/dbraw/zinc/70/31/68/573703168.db2.gz HUZNQYACGZLFGS-SECBINFHSA-N 0 0 176.215 1.888 10 30 ADEERN C=C(Cl)Cn1cnc(CO)c1 236516256 573703171 /nfs/dbraw/zinc/70/31/71/573703171.db2.gz PUSYKOPQJHRPHZ-UHFFFAOYSA-N 0 0 172.615 1.128 10 30 ADEERN C[C@@H](F)[C@H](C#N)C1CC1 257849487 573703241 /nfs/dbraw/zinc/70/32/41/573703241.db2.gz RHBHQTUUBBQDFZ-VDTYLAMSSA-N 0 0 127.162 1.894 10 30 ADEERN CC(C)N[C@@]1(C#N)CS[C@H](C)C1 86937038 573703251 /nfs/dbraw/zinc/70/32/51/573703251.db2.gz QCXWECFTLQSECR-BDAKNGLRSA-N 0 0 184.308 1.772 10 30 ADEERN C[C@@]1(C=O)CCN1Cc1ccccc1 238484000 573703267 /nfs/dbraw/zinc/70/32/67/573703267.db2.gz NCMTVSSRWZDNQT-LBPRGKRZSA-N 0 0 189.258 1.850 10 30 ADEERN C=CC(=O)C1CCOCC1 83944441 573703272 /nfs/dbraw/zinc/70/32/72/573703272.db2.gz FGWALYJQRIGKQY-UHFFFAOYSA-N 0 0 140.182 1.168 10 30 ADEERN Cn1c(CC=O)cc2c(O)cccc21 258088882 573703294 /nfs/dbraw/zinc/70/32/94/573703294.db2.gz HWSKUKYPBQXSIT-UHFFFAOYSA-N 0 0 189.214 1.625 10 30 ADEERN O=CCc1cnc([C@@H]2CCCS2)o1 258099621 573703347 /nfs/dbraw/zinc/70/33/47/573703347.db2.gz NKWQAOLYHLWSBQ-QMMMGPOBSA-N 0 0 197.259 1.984 10 30 ADEERN N#CCOc1ccc(F)cc1CO 236517298 573703374 /nfs/dbraw/zinc/70/33/74/573703374.db2.gz IWHUZZRGCBZQEQ-UHFFFAOYSA-N 0 0 181.166 1.220 10 30 ADEERN C=C(C(=O)OCCC(C)C)[C@H](C)O 14489908 573703419 /nfs/dbraw/zinc/70/34/19/573703419.db2.gz URBTVTZTLQVLCO-VIFPVBQESA-N 0 0 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ADEERN CCN[C@@]1(C#N)CS[C@@H](C)C1 86937030 573707556 /nfs/dbraw/zinc/70/75/56/573707556.db2.gz FMRPVTFXIQHGEJ-YUMQZZPRSA-N 0 0 170.281 1.384 10 30 ADEERN C=CCCC#C[C@H](C)O 238477519 573707677 /nfs/dbraw/zinc/70/76/77/573707677.db2.gz FQBRDVGHRCTMCA-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN C[C@H](O)C#CCCCCC#C[C@H](C)O 238477594 573707680 /nfs/dbraw/zinc/70/76/80/573707680.db2.gz NIAWHOCVFJRUGB-RYUDHWBXSA-N 0 0 194.274 1.315 10 30 ADEERN C#CCC[C@@H](O)C1(O)CCCC1 236535820 573707693 /nfs/dbraw/zinc/70/76/93/573707693.db2.gz PNQKOWDFTVCYPN-SECBINFHSA-N 0 0 168.236 1.066 10 30 ADEERN CC[C@@H](C#N)C(=O)N(C)c1cc[nH]c1 258889168 573707711 /nfs/dbraw/zinc/70/77/11/573707711.db2.gz YNDJPUVTSPUKMS-QMMMGPOBSA-N 0 0 191.234 1.527 10 30 ADEERN Cc1cc(C#N)c(C(F)F)nc1CO 238477482 573707718 /nfs/dbraw/zinc/70/77/18/573707718.db2.gz BRMVCLBEYOMVFT-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN COc1ccc(OC)c(C[C@@H]2CO2)c1 146031156 573707741 /nfs/dbraw/zinc/70/77/41/573707741.db2.gz YRZOAJFPWKSMIS-SNVBAGLBSA-N 0 0 194.230 1.645 10 30 ADEERN CCC(O)(CC)Cn1cc(C#N)cn1 308688986 573707747 /nfs/dbraw/zinc/70/77/47/573707747.db2.gz QSSVHZSSZOPXBG-UHFFFAOYSA-N 0 0 193.250 1.306 10 30 ADEERN C=CCN[C@]1(C#N)CS[C@@H](C)C1 86937225 573707751 /nfs/dbraw/zinc/70/77/51/573707751.db2.gz ACNOBDGDLISNDN-DTWKUNHWSA-N 0 0 182.292 1.550 10 30 ADEERN C[C@H]1CCCCC[C@H]1NC(=O)CC#N 83949906 573707758 /nfs/dbraw/zinc/70/77/58/573707758.db2.gz HAVGGLDLGNOJOQ-VHSXEESVSA-N 0 0 194.278 1.985 10 30 ADEERN CC(=O)[C@@H]1CC[C@H](C)[C@@H]1C#N 238477470 573707781 /nfs/dbraw/zinc/70/77/81/573707781.db2.gz RCWALIXBUZRMEE-XVYDVKMFSA-N 0 0 151.209 1.761 10 30 ADEERN C=C[C@@H](C)c1noc(CNCC)n1 308688370 573707806 /nfs/dbraw/zinc/70/78/06/573707806.db2.gz CVWOBZOVEGRWDT-SSDOTTSWSA-N 0 0 181.239 1.469 10 30 ADEERN Cc1cc(C#N)c(C(F)F)c(=O)[nH]1 238477194 573707832 /nfs/dbraw/zinc/70/78/32/573707832.db2.gz YQCOHHFQPDNJHL-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN N#C[C@@H](N)Cc1ccc2nccnc2c1 259559968 573707923 /nfs/dbraw/zinc/70/79/23/573707923.db2.gz IGSUIVZRUIUZFX-VIFPVBQESA-N 0 0 198.229 1.023 10 30 ADEERN C=C[C@@H](O)[C@@H](C)C(=C)C 197517214 573708092 /nfs/dbraw/zinc/70/80/92/573708092.db2.gz HSJTYNJGVHGDNL-JGVFFNPUSA-N 0 0 126.199 1.746 10 30 ADEERN COc1c(O)cccc1[C@@](C)(F)C=O 257850540 573708105 /nfs/dbraw/zinc/70/81/05/573708105.db2.gz OUXSQCLWSGJALM-JTQLQIEISA-N 0 0 198.193 1.784 10 30 ADEERN Cc1ccc(C2=NOC(=O)NC2)cc1 238477776 573708113 /nfs/dbraw/zinc/70/81/13/573708113.db2.gz JKPITOHLZZBTSX-UHFFFAOYSA-N 0 0 190.202 1.439 10 30 ADEERN C/C(CCO)=N/OCc1ccccc1 238477666 573708119 /nfs/dbraw/zinc/70/81/19/573708119.db2.gz ZWQXETQPFJJMII-BENRWUELSA-N 0 0 193.246 1.962 10 30 ADEERN C#CCC[C@@H](O)C1(O)CCCCCC1 236535835 573708128 /nfs/dbraw/zinc/70/81/28/573708128.db2.gz LWJUPSSTIIGEMX-LLVKDONJSA-N 0 0 196.290 1.846 10 30 ADEERN C[C@H]1C[C@@](C#N)(N2CCCC2)CS1 86940243 573708130 /nfs/dbraw/zinc/70/81/30/573708130.db2.gz PQEJUBZVLSVGNE-UWVGGRQHSA-N 0 0 196.319 1.870 10 30 ADEERN C=C1CCc2occc2C1=O 238022972 573708155 /nfs/dbraw/zinc/70/81/55/573708155.db2.gz GDWZEWDGGTZSSE-UHFFFAOYSA-N 0 0 148.161 1.965 10 30 ADEERN C[C@H]1SCCC[C@]1(C#N)NC1CC1 86946543 573708166 /nfs/dbraw/zinc/70/81/66/573708166.db2.gz CKPZORUKKRZZJK-PSASIEDQSA-N 0 0 196.319 1.916 10 30 ADEERN C=C1CCCN2C(=O)CC[C@@H]12 238010954 573708176 /nfs/dbraw/zinc/70/81/76/573708176.db2.gz KEXZHUBPAABYTD-QMMMGPOBSA-N 0 0 151.209 1.327 10 30 ADEERN C[C@@](N)(C#N)CCCOCC(F)F 130781744 573708177 /nfs/dbraw/zinc/70/81/77/573708177.db2.gz FXIHVSFDYJZXEF-QMMMGPOBSA-N 0 0 192.209 1.289 10 30 ADEERN C=C1CCCC[C@@]12CC(=O)N2 238010342 573708221 /nfs/dbraw/zinc/70/82/21/573708221.db2.gz PWLMQRLEAPSECS-SECBINFHSA-N 0 0 151.209 1.375 10 30 ADEERN C[C@@H]1CCCCC[C@@H]1NC(=O)CC#N 83949903 573708251 /nfs/dbraw/zinc/70/82/51/573708251.db2.gz HAVGGLDLGNOJOQ-ZJUUUORDSA-N 0 0 194.278 1.985 10 30 ADEERN CCN[C@@]1(C#N)CCCS[C@H]1C 86946521 573708255 /nfs/dbraw/zinc/70/82/55/573708255.db2.gz DGJVPIQGVDPDDH-DTWKUNHWSA-N 0 0 184.308 1.774 10 30 ADEERN C=C1CCCN2C(=O)CC[C@H]12 238010924 573708283 /nfs/dbraw/zinc/70/82/83/573708283.db2.gz KEXZHUBPAABYTD-MRVPVSSYSA-N 0 0 151.209 1.327 10 30 ADEERN Cc1nn([C@H](C)[C@H](C)O)cc1C#N 306687828 573708301 /nfs/dbraw/zinc/70/83/01/573708301.db2.gz IGTCSGYYYGJLLE-SFYZADRCSA-N 0 0 179.223 1.005 10 30 ADEERN CC(=O)[C@@H]1CC[C@H](C)[C@@H]1C=O 238477491 573708335 /nfs/dbraw/zinc/70/83/35/573708335.db2.gz SHNHPKCPUPYEQJ-XVYDVKMFSA-N 0 0 154.209 1.437 10 30 ADEERN CC(C)=CC#C[C@H](C)O 238477280 573708343 /nfs/dbraw/zinc/70/83/43/573708343.db2.gz NLSCIAGDGINUAU-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN O=CC[C@@H]1C[C@]12CCSC2 212005901 573709791 /nfs/dbraw/zinc/70/97/91/573709791.db2.gz IQDWINWYGJOFDN-SFYZADRCSA-N 0 0 156.250 1.719 10 30 ADEERN C#CC[C@]1(O)CS[C@@H](C)C1 86939736 573708406 /nfs/dbraw/zinc/70/84/06/573708406.db2.gz RWBXRIUDYXAJLK-JGVFFNPUSA-N 0 0 156.250 1.266 10 30 ADEERN CN[C@@](C)(C#N)CCOCC(F)F 130778127 573708456 /nfs/dbraw/zinc/70/84/56/573708456.db2.gz SRWBISMHJGJQSQ-MRVPVSSYSA-N 0 0 192.209 1.160 10 30 ADEERN C[C@@H](C[C@](C)(N)C#N)OCC(F)F 130799103 573708498 /nfs/dbraw/zinc/70/84/98/573708498.db2.gz CQNSSVXVDDCZGG-XPUUQOCRSA-N 0 0 192.209 1.288 10 30 ADEERN C#CCC(C)(C)[C@H](C)O 238485435 573708541 /nfs/dbraw/zinc/70/85/41/573708541.db2.gz NHSWXJIDGXOLHR-ZETCQYMHSA-N 0 0 126.199 1.417 10 30 ADEERN N#Cc1cc([C@H](O)CC=O)ccc1F 236535647 573708549 /nfs/dbraw/zinc/70/85/49/573708549.db2.gz LFEABTIZPZWYMZ-SNVBAGLBSA-N 0 0 193.177 1.320 10 30 ADEERN C[C@@H]1SCCC[C@]1(C#N)NC1CC1 86946545 573708626 /nfs/dbraw/zinc/70/86/26/573708626.db2.gz CKPZORUKKRZZJK-WCBMZHEXSA-N 0 0 196.319 1.916 10 30 ADEERN C=CCCC[C@H](O)CC1OCCO1 236532747 573708646 /nfs/dbraw/zinc/70/86/46/573708646.db2.gz SJODIMAPYQQPOF-VIFPVBQESA-N 0 0 186.251 1.467 10 30 ADEERN C=C1CCC[C@H]1[C@@H]1OC(=O)C[C@@H]1C=O 238011440 573708673 /nfs/dbraw/zinc/70/86/73/573708673.db2.gz JKUGUVKNYJIXCS-FXPVBKGRSA-N 0 0 194.230 1.473 10 30 ADEERN CCO[C@@]1(C#N)CS[C@H](C)C1 86941540 573708687 /nfs/dbraw/zinc/70/86/87/573708687.db2.gz CMGLSXXKULUCBW-SFYZADRCSA-N 0 0 171.265 1.811 10 30 ADEERN CCN[C@]1(C#N)CCCS[C@@H]1C 86946514 573708795 /nfs/dbraw/zinc/70/87/95/573708795.db2.gz DGJVPIQGVDPDDH-BDAKNGLRSA-N 0 0 184.308 1.774 10 30 ADEERN CN(C)CC#Cc1ccc(C=O)cc1 198502820 573708812 /nfs/dbraw/zinc/70/88/12/573708812.db2.gz FLEZLVCHDKKNIF-UHFFFAOYSA-N 0 0 187.242 1.412 10 30 ADEERN COc1ccccc1CC[C@@H](O)C=O 257850549 573708814 /nfs/dbraw/zinc/70/88/14/573708814.db2.gz OVKIJFJCIMHDRP-SNVBAGLBSA-N 0 0 194.230 1.188 10 30 ADEERN C=C1CCC[C@@H]1[C@H]1OC(=O)C[C@@H]1C=O 238011217 573708829 /nfs/dbraw/zinc/70/88/29/573708829.db2.gz JKUGUVKNYJIXCS-YWVKMMECSA-N 0 0 194.230 1.473 10 30 ADEERN O=C[C@H](O)CCc1ccccc1Cl 257850157 573708836 /nfs/dbraw/zinc/70/88/36/573708836.db2.gz MNMLZNQLUSVFRD-SECBINFHSA-N 0 0 198.649 1.832 10 30 ADEERN C=C1CCC[C@@]12CCC(=O)C2=O 238011272 573708841 /nfs/dbraw/zinc/70/88/41/573708841.db2.gz MFSFIYAULMWCIP-SNVBAGLBSA-N 0 0 164.204 1.645 10 30 ADEERN C[C@H]1SCCC[C@@]1(C#N)NC1CC1 86946548 573708844 /nfs/dbraw/zinc/70/88/44/573708844.db2.gz CKPZORUKKRZZJK-SCZZXKLOSA-N 0 0 196.319 1.916 10 30 ADEERN CCCN[C@H](C#N)COCC(F)F 130787926 573708875 /nfs/dbraw/zinc/70/88/75/573708875.db2.gz ZMOMFEYPRRGKQA-SSDOTTSWSA-N 0 0 192.209 1.160 10 30 ADEERN CS[C@H](C)CCNC(=O)CC#N 130775313 573708890 /nfs/dbraw/zinc/70/88/90/573708890.db2.gz XSOHLTSFTXUIHJ-SSDOTTSWSA-N 0 0 186.280 1.158 10 30 ADEERN C=CC(=O)[C@H]1C[C@H]1C 83944652 573708977 /nfs/dbraw/zinc/70/89/77/573708977.db2.gz LLIMOKPOFVZSMD-RITPCOANSA-N 0 0 110.156 1.398 10 30 ADEERN SCNc1ccc2c(c1)CCO2 258888824 573708992 /nfs/dbraw/zinc/70/89/92/573708992.db2.gz JDRBZHQNTGKARI-UHFFFAOYSA-N 0 0 181.260 1.921 10 30 ADEERN N#C[C@H](N)Cc1ccc2nccnc2c1 259559967 573709068 /nfs/dbraw/zinc/70/90/68/573709068.db2.gz IGSUIVZRUIUZFX-SECBINFHSA-N 0 0 198.229 1.023 10 30 ADEERN C[C@H]1CCC2=C(CCN2C)C1=O 238491201 573709099 /nfs/dbraw/zinc/70/90/99/573709099.db2.gz PSZXTGMJUQNDQP-ZETCQYMHSA-N 0 0 165.236 1.575 10 30 ADEERN C=C1CCCO[C@H]1CC=O 238011035 573709113 /nfs/dbraw/zinc/70/91/13/573709113.db2.gz ZROBKOFTMMRQLN-QMMMGPOBSA-N 0 0 140.182 1.311 10 30 ADEERN CN[C@](C)(C#N)CCOCC(F)F 130778346 573709114 /nfs/dbraw/zinc/70/91/14/573709114.db2.gz SRWBISMHJGJQSQ-QMMMGPOBSA-N 0 0 192.209 1.160 10 30 ADEERN O=C1C=C(Cc2ccccn2)CC1 83951948 573709127 /nfs/dbraw/zinc/70/91/27/573709127.db2.gz HUJCUYPOQXDFJX-UHFFFAOYSA-N 0 0 173.215 1.913 10 30 ADEERN N#Cc1ccccc1[C@H](O)CC=O 236535714 573709179 /nfs/dbraw/zinc/70/91/79/573709179.db2.gz QRDOZUSIKSZONC-SNVBAGLBSA-N 0 0 175.187 1.181 10 30 ADEERN C=C1CCC[C@]12CCC(=O)C2=O 238011514 573709202 /nfs/dbraw/zinc/70/92/02/573709202.db2.gz MFSFIYAULMWCIP-JTQLQIEISA-N 0 0 164.204 1.645 10 30 ADEERN COc1ccccc1CC[C@H](O)C=O 257850548 573709247 /nfs/dbraw/zinc/70/92/47/573709247.db2.gz OVKIJFJCIMHDRP-JTQLQIEISA-N 0 0 194.230 1.188 10 30 ADEERN C[C@H]1C[C@](C#N)(N(C)C)CS1 86940231 573709253 /nfs/dbraw/zinc/70/92/53/573709253.db2.gz RPIJYAVGLTYFCL-JGVFFNPUSA-N 0 0 170.281 1.336 10 30 ADEERN C[C@@H]1C[C@](C#N)(N(C)C)CS1 86940229 573709260 /nfs/dbraw/zinc/70/92/60/573709260.db2.gz RPIJYAVGLTYFCL-HTQZYQBOSA-N 0 0 170.281 1.336 10 30 ADEERN CC(C)(CNCC#N)c1cccnc1 258889188 573709282 /nfs/dbraw/zinc/70/92/82/573709282.db2.gz QYKNLAUALZRUOC-UHFFFAOYSA-N 0 0 189.262 1.472 10 30 ADEERN COc1ccc(OC)c(C[C@H]2CO2)c1 146031334 573709313 /nfs/dbraw/zinc/70/93/13/573709313.db2.gz YRZOAJFPWKSMIS-JTQLQIEISA-N 0 0 194.230 1.645 10 30 ADEERN C=C(C)[C@]12CCC(=O)[C@H]1C2 197509170 573709328 /nfs/dbraw/zinc/70/93/28/573709328.db2.gz MMNWBWIFGOFMOD-VXNVDRBHSA-N 0 0 136.194 1.932 10 30 ADEERN O=C1C=C(Cc2ccncc2)CC1 83951949 573709339 /nfs/dbraw/zinc/70/93/39/573709339.db2.gz GFDHCJCDZIGXDX-UHFFFAOYSA-N 0 0 173.215 1.913 10 30 ADEERN CN[C@@]1(C#N)CCCS[C@H]1C 86946508 573709343 /nfs/dbraw/zinc/70/93/43/573709343.db2.gz HZVWZUBUNZGTJB-JGVFFNPUSA-N 0 0 170.281 1.384 10 30 ADEERN CC[C@H](C#N)C(=O)N(C)c1cc[nH]c1 258889166 573709473 /nfs/dbraw/zinc/70/94/73/573709473.db2.gz YNDJPUVTSPUKMS-MRVPVSSYSA-N 0 0 191.234 1.527 10 30 ADEERN C[C@@H]1SCCC[C@@]1(N)C#N 86946491 573709488 /nfs/dbraw/zinc/70/94/88/573709488.db2.gz PKMIUCRXFBHZOL-NKWVEPMBSA-N 0 0 156.254 1.123 10 30 ADEERN C#CCCC[C@@H]1COCC[C@H]1O 236532919 573709551 /nfs/dbraw/zinc/70/95/51/573709551.db2.gz FWUZKYATVRDAKV-NXEZZACHSA-N 0 0 168.236 1.187 10 30 ADEERN C=C(C)[C@]1(O)CC[C@H](C)C1=O 238490798 573709554 /nfs/dbraw/zinc/70/95/54/573709554.db2.gz MGRUOQCGBKRBAK-IONNQARKSA-N 0 0 154.209 1.293 10 30 ADEERN CO[C@@]1(C#N)CS[C@H](C)C1 86941528 573709592 /nfs/dbraw/zinc/70/95/92/573709592.db2.gz PNKSKYGOGXVNNH-RQJHMYQMSA-N 0 0 157.238 1.421 10 30 ADEERN C[C@H]1CS[C@H](CC=O)S1 238490992 573709594 /nfs/dbraw/zinc/70/95/94/573709594.db2.gz XSFAVUOQHFSWBZ-WDSKDSINSA-N 0 0 162.279 1.770 10 30 ADEERN CO[C@]1(C#N)CS[C@H](C)C1 86941532 573709618 /nfs/dbraw/zinc/70/96/18/573709618.db2.gz PNKSKYGOGXVNNH-RNFRBKRXSA-N 0 0 157.238 1.421 10 30 ADEERN C[C@@H](C#N)N(C)c1cccnc1 258888372 573709639 /nfs/dbraw/zinc/70/96/39/573709639.db2.gz WHCBCZHZOGBFLV-QMMMGPOBSA-N 0 0 161.208 1.430 10 30 ADEERN C[C@H]1C[C@](C#N)(N2CCCC2)CS1 86940249 573710619 /nfs/dbraw/zinc/71/06/19/573710619.db2.gz PQEJUBZVLSVGNE-VHSXEESVSA-N 0 0 196.319 1.870 10 30 ADEERN C[C@](N)(C#N)CCCOCC(F)F 130781529 573709669 /nfs/dbraw/zinc/70/96/69/573709669.db2.gz FXIHVSFDYJZXEF-MRVPVSSYSA-N 0 0 192.209 1.289 10 30 ADEERN C=C=CC(=O)CC1CC1 238022899 573709692 /nfs/dbraw/zinc/70/96/92/573709692.db2.gz VULACOLGANOZDN-UHFFFAOYSA-N 0 0 122.167 1.379 10 30 ADEERN C(=N/Cc1cccnc1)\c1ncc[nH]1 238010293 573709721 /nfs/dbraw/zinc/70/97/21/573709721.db2.gz IIEOJFLBNOIXIU-XYOKQWHBSA-N 0 0 186.218 1.424 10 30 ADEERN C=CC(=O)[C@@H]1C[C@@H]1C 83944661 573709725 /nfs/dbraw/zinc/70/97/25/573709725.db2.gz LLIMOKPOFVZSMD-NTSWFWBYSA-N 0 0 110.156 1.398 10 30 ADEERN C[C@@H]1C[C@](C#N)(N2CCCC2)CS1 86940246 573709736 /nfs/dbraw/zinc/70/97/36/573709736.db2.gz PQEJUBZVLSVGNE-NXEZZACHSA-N 0 0 196.319 1.870 10 30 ADEERN C=CCC[C@H](O)CC1OCCO1 236529211 573709737 /nfs/dbraw/zinc/70/97/37/573709737.db2.gz OMVXWGZZZJZAFZ-QMMMGPOBSA-N 0 0 172.224 1.077 10 30 ADEERN CC(C)(C)OC(=O)CCC(=O)CC#N 259561450 573709739 /nfs/dbraw/zinc/70/97/39/573709739.db2.gz IIJTYPPOCKKSLH-UHFFFAOYSA-N 0 0 197.234 1.591 10 30 ADEERN CCN[C@]1(C#N)CCCS[C@H]1C 86946518 573709753 /nfs/dbraw/zinc/70/97/53/573709753.db2.gz DGJVPIQGVDPDDH-IUCAKERBSA-N 0 0 184.308 1.774 10 30 ADEERN C=C[C@@H](O)c1ccc(C)c2c1OCO2 238490813 573709826 /nfs/dbraw/zinc/70/98/26/573709826.db2.gz FJAXNPGRTXCRPR-SECBINFHSA-N 0 0 192.214 1.943 10 30 ADEERN CCCN[C@@H](C#N)COCC(F)F 130788158 573709947 /nfs/dbraw/zinc/70/99/47/573709947.db2.gz ZMOMFEYPRRGKQA-ZETCQYMHSA-N 0 0 192.209 1.160 10 30 ADEERN C#CCOC(=O)c1cccc(N)c1 198501345 573709957 /nfs/dbraw/zinc/70/99/57/573709957.db2.gz HMWVFTOCTBOGFK-UHFFFAOYSA-N 0 0 175.187 1.059 10 30 ADEERN C[C@]1(O)CC[C@@](C)(C=O)C1 238490563 573710036 /nfs/dbraw/zinc/71/00/36/573710036.db2.gz XZXUHEMVUCZFFT-SFYZADRCSA-N 0 0 142.198 1.127 10 30 ADEERN 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1.801 10 30 ADEERN CCSCCN(CC#N)C(C)C 130930974 573733841 /nfs/dbraw/zinc/73/38/41/573733841.db2.gz WMRGSFVLVSCZGW-UHFFFAOYSA-N 0 0 186.324 1.973 10 30 ADEERN C[C@@H]1C[C@]2(C)C(=O)N/C(=N\O)[C@@]2(C)C1 238489671 573733902 /nfs/dbraw/zinc/73/39/02/573733902.db2.gz BYSQFPRGZIBCHW-WQGWLQIFSA-N 0 0 196.250 1.346 10 30 ADEERN Cc1ccc2c(c1)OCC(=O)C=C2 238488717 573733916 /nfs/dbraw/zinc/73/39/16/573733916.db2.gz BXVRJWFLEQFDFD-UHFFFAOYSA-N 0 0 174.199 1.970 10 30 ADEERN C[C@H]1CCC[C@@H](NC(=O)CS)C1 84003483 573733917 /nfs/dbraw/zinc/73/39/17/573733917.db2.gz MBOLCJKDAROPNJ-JGVFFNPUSA-N 0 0 187.308 1.611 10 30 ADEERN C[C@@H]1CCN(C(=O)CS)[C@H](C)C1 84004673 573733937 /nfs/dbraw/zinc/73/39/37/573733937.db2.gz LEBFFXBABVYRQA-HTQZYQBOSA-N 0 0 187.308 1.563 10 30 ADEERN C[C@@H](NC(=O)CS)c1ccncc1 84003512 573733957 /nfs/dbraw/zinc/73/39/57/573733957.db2.gz CMLPMXXHVAFLRR-SSDOTTSWSA-N 0 0 196.275 1.189 10 30 ADEERN C=C[C@@H](/C=C/C)[C@@H](C)O 238051850 573734517 /nfs/dbraw/zinc/73/45/17/573734517.db2.gz LHZLAQMWYYIEBJ-SLQBNDFVSA-N 0 0 126.199 1.746 10 30 ADEERN CC(C)CN(C)C(=O)CS 84003448 573733980 /nfs/dbraw/zinc/73/39/80/573733980.db2.gz UPDQRLBYMPJYAC-UHFFFAOYSA-N 0 0 161.270 1.031 10 30 ADEERN CC[C@@H](C)Cn1ccnc1CC#N 393557623 573734003 /nfs/dbraw/zinc/73/40/03/573734003.db2.gz XLGGEPXSCUHGFP-SECBINFHSA-N 0 0 177.251 1.995 10 30 ADEERN CONCc1cc(C#N)c(C)cc1C 258111126 573734014 /nfs/dbraw/zinc/73/40/14/573734014.db2.gz PSLQQVWHXWXTBR-UHFFFAOYSA-N 0 0 190.246 1.826 10 30 ADEERN CCCCCNC(=O)CS 84003276 573734062 /nfs/dbraw/zinc/73/40/62/573734062.db2.gz MLKUHBDORIKDKO-UHFFFAOYSA-N 0 0 161.270 1.223 10 30 ADEERN Cc1ncc(C#N)c(Br)n1 84252817 573734067 /nfs/dbraw/zinc/73/40/67/573734067.db2.gz QFGKMZHTMMYVEF-UHFFFAOYSA-N 0 0 198.023 1.419 10 30 ADEERN C=C[C@@H]1C[C@@](C)(O)CCC[C@@H]1O 238489215 573734074 /nfs/dbraw/zinc/73/40/74/573734074.db2.gz XNSRMDPNGDUHCB-UTLUCORTSA-N 0 0 170.252 1.475 10 30 ADEERN C=C(CS)CSc1ncc[nH]1 236606667 573734075 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84004574 573734552 /nfs/dbraw/zinc/73/45/52/573734552.db2.gz JICFPRVUHMGQKM-UHFFFAOYSA-N 0 0 199.250 1.718 10 30 ADEERN Cc1cccc(CNC(=O)CS)c1 84003686 573734559 /nfs/dbraw/zinc/73/45/59/573734559.db2.gz ZTEYCJBKFQEAPU-UHFFFAOYSA-N 0 0 195.287 1.541 10 30 ADEERN CC#Cc1ccc(C#CC=O)s1 238052232 573734562 /nfs/dbraw/zinc/73/45/62/573734562.db2.gz QVMGOBBQVHICAL-UHFFFAOYSA-N 0 0 174.224 1.670 10 30 ADEERN N#C[C@@H]1CSC[C@@H]1F 259618961 573734571 /nfs/dbraw/zinc/73/45/71/573734571.db2.gz GASFFKZEBUCWGN-UHNVWZDZSA-N 0 0 131.175 1.211 10 30 ADEERN CC(C)(C#N)CN1CCC(F)CC1 689909667 573734589 /nfs/dbraw/zinc/73/45/89/573734589.db2.gz RIUTZUBEOVTXML-UHFFFAOYSA-N 0 0 184.258 1.970 10 30 ADEERN C=CCCCC1=CC(=O)NC1 238051756 573734623 /nfs/dbraw/zinc/73/46/23/573734623.db2.gz RYERGCGJWZZPHK-UHFFFAOYSA-N 0 0 151.209 1.399 10 30 ADEERN CCCCC(=Nc1cc(C)[nH]n1)NO 223381440 573734667 /nfs/dbraw/zinc/73/46/67/573734667.db2.gz DMJOGBVCYRCHHG-UHFFFAOYSA-N 0 0 196.254 1.917 10 30 ADEERN CC#C/C=C/[C@@H](O)C(C)C 238051359 573734709 /nfs/dbraw/zinc/73/47/09/573734709.db2.gz FODAFUXJNDMHRN-XCODYQFDSA-N 0 0 138.210 1.583 10 30 ADEERN CN(C(=O)CS)c1cccc(F)c1 84004576 573734884 /nfs/dbraw/zinc/73/48/84/573734884.db2.gz QNUSYRMZSDRGNE-UHFFFAOYSA-N 0 0 199.250 1.718 10 30 ADEERN O=C(CS)NCc1ccccc1F 84003333 573734787 /nfs/dbraw/zinc/73/47/87/573734787.db2.gz NIGXCVLIYXCGCG-UHFFFAOYSA-N 0 0 199.250 1.372 10 30 ADEERN O=C1C=C2CCCC[C@]2(O)CC1 197589327 573734808 /nfs/dbraw/zinc/73/48/08/573734808.db2.gz SZAMFUFDRIYOMV-JTQLQIEISA-N 0 0 166.220 1.581 10 30 ADEERN CC(C)n1cc(NC(=O)CS)cn1 84004783 573734816 /nfs/dbraw/zinc/73/48/16/573734816.db2.gz GBFOFFGSPVZTMO-UHFFFAOYSA-N 0 0 199.279 1.332 10 30 ADEERN O=C1CCC2=C1CCC2=O 223397990 573734831 /nfs/dbraw/zinc/73/48/31/573734831.db2.gz DDPUSFUAJNOWSZ-UHFFFAOYSA-N 0 0 136.150 1.009 10 30 ADEERN C[C@H]1CCN(C(=O)CS)[C@H](C)C1 84004675 573734848 /nfs/dbraw/zinc/73/48/48/573734848.db2.gz LEBFFXBABVYRQA-JGVFFNPUSA-N 0 0 187.308 1.563 10 30 ADEERN Cc1cnc(NC(=O)CS)s1 84003318 573734870 /nfs/dbraw/zinc/73/48/70/573734870.db2.gz OPSKUEAZCQTKNV-UHFFFAOYSA-N 0 0 188.277 1.320 10 30 ADEERN O=C(CS)OCc1cccs1 236608825 573734872 /nfs/dbraw/zinc/73/48/72/573734872.db2.gz HNACOPSKXOTMRA-UHFFFAOYSA-N 0 0 188.273 1.721 10 30 ADEERN C=C(CO)Cc1ccco1 258114211 573735977 /nfs/dbraw/zinc/73/59/77/573735977.db2.gz HWSWDWVEBHDLQC-UHFFFAOYSA-N 0 0 138.166 1.371 10 30 ADEERN C#CCCNC(=O)C1CCCCC1 69791852 573735998 /nfs/dbraw/zinc/73/59/98/573735998.db2.gz JBNLLYCRZUVHJD-UHFFFAOYSA-N 0 0 179.263 1.706 10 30 ADEERN C[C@@H]1CCC[C@H](NC(=O)CS)C1 84003475 573735729 /nfs/dbraw/zinc/73/57/29/573735729.db2.gz MBOLCJKDAROPNJ-SFYZADRCSA-N 0 0 187.308 1.611 10 30 ADEERN C#CCCNC(=O)c1cccc(C)c1 69791941 573735741 /nfs/dbraw/zinc/73/57/41/573735741.db2.gz IRTWATVSJJZGIZ-UHFFFAOYSA-N 0 0 187.242 1.748 10 30 ADEERN C=CC[C@]1(C)C(=O)O[C@H](C)C1=O 238489613 573735746 /nfs/dbraw/zinc/73/57/46/573735746.db2.gz LMMSIMSMHJMPTC-MUWHJKNJSA-N 0 0 168.192 1.083 10 30 ADEERN C[C@@H]([NH3+])c1cc(F)c([O-])c(C#N)c1 258114787 573735771 /nfs/dbraw/zinc/73/57/71/573735771.db2.gz ZHRAJYFERGEYPT-RXMQYKEDSA-N 0 0 180.182 1.423 10 30 ADEERN C[C@H]1CCCN(C(=O)CS)[C@H]1C 84004628 573735804 /nfs/dbraw/zinc/73/58/04/573735804.db2.gz PJUIXJBRRBPMQP-YUMQZZPRSA-N 0 0 187.308 1.563 10 30 ADEERN CC1(NC(=O)CS)CCCCC1 84004485 573735819 /nfs/dbraw/zinc/73/58/19/573735819.db2.gz XTYSDANNNHZGBD-UHFFFAOYSA-N 0 0 187.308 1.755 10 30 ADEERN C#CCCNC(=O)c1ccsc1 69791900 573735842 /nfs/dbraw/zinc/73/58/42/573735842.db2.gz QHHHTSWSBFGEBC-UHFFFAOYSA-N 0 0 179.244 1.501 10 30 ADEERN CC[C@H](CF)CC#N 257860185 573736002 /nfs/dbraw/zinc/73/60/02/573736002.db2.gz VFBBKDABFOYGGW-LURJTMIESA-N 0 0 115.151 1.896 10 30 ADEERN CC[C@@H](C)[C@@H](C)NC(=O)CS 84003944 573735902 /nfs/dbraw/zinc/73/59/02/573735902.db2.gz RDVZGAAQYMKIIA-RNFRBKRXSA-N 0 0 175.297 1.467 10 30 ADEERN CON=CCCc1cncc(F)c1 308430028 573735905 /nfs/dbraw/zinc/73/59/05/573735905.db2.gz SVFMFVSXFIUCHA-UHFFFAOYSA-N 0 0 182.198 1.786 10 30 ADEERN O=C(CS)NCc1cccc(F)c1 84003409 573735916 /nfs/dbraw/zinc/73/59/16/573735916.db2.gz GPQNSRLDJLOVSB-UHFFFAOYSA-N 0 0 199.250 1.372 10 30 ADEERN C[C@@H]1CCC[C@@H](NC(=O)CS)C1 84003480 573735932 /nfs/dbraw/zinc/73/59/32/573735932.db2.gz MBOLCJKDAROPNJ-HTQZYQBOSA-N 0 0 187.308 1.611 10 30 ADEERN CC(C)C[C@H](C)NC(=O)CS 84003487 573735950 /nfs/dbraw/zinc/73/59/50/573735950.db2.gz DFXJILDSZDOXLJ-ZETCQYMHSA-N 0 0 175.297 1.467 10 30 ADEERN Cc1nc(C(F)F)c(C#N)cc1CO 238489914 573735962 /nfs/dbraw/zinc/73/59/62/573735962.db2.gz NDLZTJBKLCKAPP-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN Cc1ccc(CNC(=O)CS)o1 84004722 573738185 /nfs/dbraw/zinc/73/81/85/573738185.db2.gz TZNMHOZVFGVDLT-UHFFFAOYSA-N 0 0 185.248 1.134 10 30 ADEERN C#C[C@H](O)c1cc(OC)ccc1O 143226200 573738263 /nfs/dbraw/zinc/73/82/63/573738263.db2.gz RWDQJQCSGFOERJ-VIFPVBQESA-N 0 0 178.187 1.067 10 30 ADEERN CN1c2cccc(F)c2C[C@@H]1CC=O 258114102 573736743 /nfs/dbraw/zinc/73/67/43/573736743.db2.gz JHDMZESIPYMAJE-QMMMGPOBSA-N 0 0 193.221 1.776 10 30 ADEERN CC(=O)C1=C(C)[C@@H](C(C)=O)CC1 238071680 573738201 /nfs/dbraw/zinc/73/82/01/573738201.db2.gz RAEBDBWCNPXDKW-VIFPVBQESA-N 0 0 166.220 1.891 10 30 ADEERN Cc1nc2c(C)nc(C#N)nc2o1 238488847 573736770 /nfs/dbraw/zinc/73/67/70/573736770.db2.gz SSHNNILMBHCYQY-UHFFFAOYSA-N 0 0 174.163 1.106 10 30 ADEERN C[C@H](NC(=O)CS)c1ccco1 84003543 573736871 /nfs/dbraw/zinc/73/68/71/573736871.db2.gz BKAXMXWUUJLBTR-LURJTMIESA-N 0 0 185.248 1.387 10 30 ADEERN N[NH+]=C(N)c1ccccc1C1CC1 87014635 573737074 /nfs/dbraw/zinc/73/70/74/573737074.db2.gz MLNRPJTVZICNEH-UHFFFAOYSA-N 0 0 175.235 1.143 10 30 ADEERN C[C@@H](NC(=O)CS)c1cccnc1 84003508 573736923 /nfs/dbraw/zinc/73/69/23/573736923.db2.gz SBEPRFVRCNRNSH-SSDOTTSWSA-N 0 0 196.275 1.189 10 30 ADEERN C[C@H](NC(=O)CS)c1ccccn1 84003514 573736937 /nfs/dbraw/zinc/73/69/37/573736937.db2.gz ZFVFQVIYYVHDII-ZETCQYMHSA-N 0 0 196.275 1.189 10 30 ADEERN O=C(CS)N1CCCCCC1 84003224 573736953 /nfs/dbraw/zinc/73/69/53/573736953.db2.gz YXWZSGBEOPHPSB-UHFFFAOYSA-N 0 0 173.281 1.319 10 30 ADEERN O=CCCc1cc(O)c(F)cc1F 258113384 573736961 /nfs/dbraw/zinc/73/69/61/573736961.db2.gz PVHUESBDFWWOCX-UHFFFAOYSA-N 0 0 186.157 1.802 10 30 ADEERN C[C@@](O)(C=O)CCc1ccc(F)cc1 257853224 573736988 /nfs/dbraw/zinc/73/69/88/573736988.db2.gz PLKMNNPXJWLXES-NSHDSACASA-N 0 0 196.221 1.708 10 30 ADEERN CC#Cc1nc(Cl)nc2cc[nH]c12 238053285 573736996 /nfs/dbraw/zinc/73/69/96/573736996.db2.gz YVDQJUKZEIEYOB-UHFFFAOYSA-N 0 0 191.621 1.983 10 30 ADEERN CC#Cc1ncc(Br)o1 238053327 573737009 /nfs/dbraw/zinc/73/70/09/573737009.db2.gz DCFXYXNQGAHZEW-UHFFFAOYSA-N 0 0 186.008 1.809 10 30 ADEERN CCCCC#CC1=C[C@H](CO)OC1=O 223503110 573737022 /nfs/dbraw/zinc/73/70/22/573737022.db2.gz FIAFTCFAPNMZSL-SNVBAGLBSA-N 0 0 194.230 1.024 10 30 ADEERN CC#Cc1cnccc1NC(C)=O 238053172 573737031 /nfs/dbraw/zinc/73/70/31/573737031.db2.gz AUZDYDXIHVBGQN-UHFFFAOYSA-N 0 0 174.203 1.411 10 30 ADEERN N#Cc1ccc(NC(=O)CS)cc1 84003335 573737034 /nfs/dbraw/zinc/73/70/34/573737034.db2.gz SIZRMDGQZUPYIL-UHFFFAOYSA-N 0 0 192.243 1.427 10 30 ADEERN C#C[C@@H](O)c1cccc(O)c1 143197959 573737044 /nfs/dbraw/zinc/73/70/44/573737044.db2.gz KGVFSOOCHJADLR-SECBINFHSA-N 0 0 148.161 1.059 10 30 ADEERN C/C(=N\CCO)OC(C)(C)C 238053231 573737065 /nfs/dbraw/zinc/73/70/65/573737065.db2.gz RIICAVSQQFVVFK-VQHVLOKHSA-N 0 0 159.229 1.212 10 30 ADEERN C[C@H]1C[C@H](C)CN(C(=O)CS)C1 84003341 573737089 /nfs/dbraw/zinc/73/70/89/573737089.db2.gz RSPVAPMMHUNJHX-YUMQZZPRSA-N 0 0 187.308 1.421 10 30 ADEERN O=C(CS)NCC1CCCC1 84003485 573737119 /nfs/dbraw/zinc/73/71/19/573737119.db2.gz XRJUFGNTQGWROL-UHFFFAOYSA-N 0 0 173.281 1.223 10 30 ADEERN CC[C@@H]1CCCN(C(=O)CS)C1 84003611 573737145 /nfs/dbraw/zinc/73/71/45/573737145.db2.gz VRRHKJGRGUEMFA-MRVPVSSYSA-N 0 0 187.308 1.565 10 30 ADEERN N#Cc1ccccc1NC(=O)CS 84003319 573737165 /nfs/dbraw/zinc/73/71/65/573737165.db2.gz LNJFJMSRDTXFEO-UHFFFAOYSA-N 0 0 192.243 1.427 10 30 ADEERN C[C@H]1CCCN(C(=O)CS)[C@@H]1C 84004625 573737178 /nfs/dbraw/zinc/73/71/78/573737178.db2.gz PJUIXJBRRBPMQP-JGVFFNPUSA-N 0 0 187.308 1.563 10 30 ADEERN CC[C@@H](C)N(C)C(=O)CS 84003450 573737183 /nfs/dbraw/zinc/73/71/83/573737183.db2.gz PSVSMPOOOYLAGZ-ZCFIWIBFSA-N 0 0 161.270 1.173 10 30 ADEERN CCCCC#CC1=C[C@@H](CO)OC1=O 223503164 573737188 /nfs/dbraw/zinc/73/71/88/573737188.db2.gz FIAFTCFAPNMZSL-JTQLQIEISA-N 0 0 194.230 1.024 10 30 ADEERN C[C@H]1CCN(C(=O)CS)[C@@H](C)C1 84004680 573737204 /nfs/dbraw/zinc/73/72/04/573737204.db2.gz LEBFFXBABVYRQA-YUMQZZPRSA-N 0 0 187.308 1.563 10 30 ADEERN N#CCN(CC#N)C[C@H]1CCSC1 393559994 573737274 /nfs/dbraw/zinc/73/72/74/573737274.db2.gz YWAPCSHEGXIMPZ-SECBINFHSA-N 0 0 195.291 1.089 10 30 ADEERN C=C(C)[C@@H](O)CC/C(C)=C\CO 205270720 573737324 /nfs/dbraw/zinc/73/73/24/573737324.db2.gz FRUCUVNBDSNCEC-MBACFSSFSA-N 0 0 170.252 1.642 10 30 ADEERN CC[C@H](C)[C@@H](C)NC(=O)CS 84003947 573737330 /nfs/dbraw/zinc/73/73/30/573737330.db2.gz RDVZGAAQYMKIIA-NKWVEPMBSA-N 0 0 175.297 1.467 10 30 ADEERN Cc1cccc(N(C)C(=O)CS)c1 84004572 573737349 /nfs/dbraw/zinc/73/73/49/573737349.db2.gz VUORUSCQWNUOPT-UHFFFAOYSA-N 0 0 195.287 1.888 10 30 ADEERN C=C(C)C1=C[C@H](CO)C[C@@H](CO)C1 238073439 573738265 /nfs/dbraw/zinc/73/82/65/573738265.db2.gz BQCKIFRGLVUUHU-NXEZZACHSA-N 0 0 182.263 1.500 10 30 ADEERN COc1c(C)cc2c(c1C#N)CCO2 258113386 573737383 /nfs/dbraw/zinc/73/73/83/573737383.db2.gz PVIDHJFJEIXYQY-UHFFFAOYSA-N 0 0 189.214 1.810 10 30 ADEERN C#CCCNC(=O)c1ccc(Cl)o1 69791809 573737406 /nfs/dbraw/zinc/73/74/06/573737406.db2.gz OCUKECODOSBXNQ-UHFFFAOYSA-N 0 0 197.621 1.686 10 30 ADEERN C[C@H]1[C@H](C)CCCN1C(=O)CS 84004627 573738268 /nfs/dbraw/zinc/73/82/68/573738268.db2.gz PJUIXJBRRBPMQP-SFYZADRCSA-N 0 0 187.308 1.563 10 30 ADEERN Cc1c(O)ccc2c1O[C@H](C=O)CC2 143213281 573737446 /nfs/dbraw/zinc/73/74/46/573737446.db2.gz WANCXIFBHTYCPI-VIFPVBQESA-N 0 0 192.214 1.593 10 30 ADEERN CN(CC(C)(C)C)C(=O)CS 84004487 573737451 /nfs/dbraw/zinc/73/74/51/573737451.db2.gz WDEUUTOYBHWUQG-UHFFFAOYSA-N 0 0 175.297 1.421 10 30 ADEERN C=CC[C@H](C)n1cc(CCCO)nn1 715006728 573737454 /nfs/dbraw/zinc/73/74/54/573737454.db2.gz VHXWIDUUYMQYNG-VIFPVBQESA-N 0 0 195.266 1.340 10 30 ADEERN C[C@H]1COc2cc(CC=O)ccc21 258114054 573737459 /nfs/dbraw/zinc/73/74/59/573737459.db2.gz OSXHYCLIBKRHNG-QMMMGPOBSA-N 0 0 176.215 1.924 10 30 ADEERN CC1CCC(NC(=O)CS)CC1 84003369 573737779 /nfs/dbraw/zinc/73/77/79/573737779.db2.gz VDWNAFYADNPZIM-UHFFFAOYSA-N 0 0 187.308 1.611 10 30 ADEERN O=CC1(c2cccc(O)c2)CC(F)C1 257860007 573737530 /nfs/dbraw/zinc/73/75/30/573737530.db2.gz QVFKVRHWKCVQFM-UHFFFAOYSA-N 0 0 194.205 1.961 10 30 ADEERN OC[C@@H]1CS[C@H](CS)S1 143215352 573737543 /nfs/dbraw/zinc/73/75/43/573737543.db2.gz WNXBEUMHAMCMSF-UHNVWZDZSA-N 0 0 182.335 1.083 10 30 ADEERN CC[C@@H]1CCCCN1C(=O)CS 84003434 573737561 /nfs/dbraw/zinc/73/75/61/573737561.db2.gz WBXPPKVRRIRDIK-MRVPVSSYSA-N 0 0 187.308 1.707 10 30 ADEERN COC1=CC(O)=C(C=O)CC1(C)C 224997837 573737570 /nfs/dbraw/zinc/73/75/70/573737570.db2.gz VGEVYBKUHOHRGF-ZETCQYMHSA-N 0 0 182.219 1.331 10 30 ADEERN CCn1ncnc1CC1=CC(=O)CC1 83996922 573737571 /nfs/dbraw/zinc/73/75/71/573737571.db2.gz XQCIZBJTZDGPEG-UHFFFAOYSA-N 0 0 191.234 1.130 10 30 ADEERN C#CCCNc1cc([N+](=O)[O-])ccn1 69790792 573737612 /nfs/dbraw/zinc/73/76/12/573737612.db2.gz JGOFWSYUQUMSCW-UHFFFAOYSA-N 0 0 191.190 1.425 10 30 ADEERN Cn1ccn(-c2cccc(C#N)c2)c1=O 258113442 573737624 /nfs/dbraw/zinc/73/76/24/573737624.db2.gz LMFJIWLBHVOKOU-UHFFFAOYSA-N 0 0 199.213 1.048 10 30 ADEERN Cc1ccc([C@@H](C)NC(=O)CS)o1 84004031 573737638 /nfs/dbraw/zinc/73/76/38/573737638.db2.gz GQYVLIJCDGLFPZ-SSDOTTSWSA-N 0 0 199.275 1.695 10 30 ADEERN C=C(C)C1([C@H]2CC(=O)NC2=O)CC1 238074298 573737651 /nfs/dbraw/zinc/73/76/51/573737651.db2.gz IGTJGICLDGGLQD-ZETCQYMHSA-N 0 0 179.219 1.005 10 30 ADEERN CC(=O)[C@H]1CCCC[C@H]1CC=O 238074563 573737685 /nfs/dbraw/zinc/73/76/85/573737685.db2.gz IWYZWGBEUJSIQM-VHSXEESVSA-N 0 0 168.236 1.971 10 30 ADEERN CN(CC1CCC1)C(=O)CS 84004769 573737687 /nfs/dbraw/zinc/73/76/87/573737687.db2.gz ROGYDRJKRYGINL-UHFFFAOYSA-N 0 0 173.281 1.175 10 30 ADEERN C[C@@H]1C[C@@H](C)CN(C(=O)CS)C1 84003343 573737730 /nfs/dbraw/zinc/73/77/30/573737730.db2.gz RSPVAPMMHUNJHX-HTQZYQBOSA-N 0 0 187.308 1.421 10 30 ADEERN N#C[C@@H](C(F)F)C1CC1 257854039 573737732 /nfs/dbraw/zinc/73/77/32/573737732.db2.gz SQOUNRHKPZNOMW-RXMQYKEDSA-N 0 0 131.125 1.801 10 30 ADEERN CC1(NC(=O)CS)CCCC1 84003745 573737739 /nfs/dbraw/zinc/73/77/39/573737739.db2.gz WVMBISSJEYTCIA-UHFFFAOYSA-N 0 0 173.281 1.365 10 30 ADEERN CCN(C(=O)CS)C(C)C 84003431 573737773 /nfs/dbraw/zinc/73/77/73/573737773.db2.gz XEUFCWDWCOBWGW-UHFFFAOYSA-N 0 0 161.270 1.173 10 30 ADEERN C=C(C)C1=CC(=O)C(C)(C)C1=O 238072475 573737805 /nfs/dbraw/zinc/73/78/05/573737805.db2.gz VWQJTRWCTXIIJT-UHFFFAOYSA-N 0 0 164.204 1.667 10 30 ADEERN CC[C@@H](CF)CC#N 257860186 573737830 /nfs/dbraw/zinc/73/78/30/573737830.db2.gz VFBBKDABFOYGGW-ZCFIWIBFSA-N 0 0 115.151 1.896 10 30 ADEERN C#C[C@]1(O)CCCC[C@@H]1C(C)=O 238074411 573737849 /nfs/dbraw/zinc/73/78/49/573737849.db2.gz YOPCSQANESLNAU-ZJUUUORDSA-N 0 0 166.220 1.130 10 30 ADEERN O=C(CS)N1Cc2ccccc2C1 84004650 573738243 /nfs/dbraw/zinc/73/82/43/573738243.db2.gz WLWRPOVZNSGJFO-UHFFFAOYSA-N 0 0 193.271 1.459 10 30 ADEERN CCN(C(=O)CS)C1CCCC1 84003547 573737874 /nfs/dbraw/zinc/73/78/74/573737874.db2.gz JPNHDHQQOJUPQQ-UHFFFAOYSA-N 0 0 187.308 1.707 10 30 ADEERN C[C@H]1C[C@@H](C)CN(C(=O)CS)C1 84003338 573737916 /nfs/dbraw/zinc/73/79/16/573737916.db2.gz RSPVAPMMHUNJHX-OCAPTIKFSA-N 0 0 187.308 1.421 10 30 ADEERN CC(=O)C1=C[C@@H]2C[C@@H](O)C[C@@H]2C1 238073274 573737919 /nfs/dbraw/zinc/73/79/19/573737919.db2.gz XXKCQPONAKQKLS-KXUCPTDWSA-N 0 0 166.220 1.293 10 30 ADEERN C#CC[C@@H]1CC[C@@H](O)[C@@H]1C 224998308 573737923 /nfs/dbraw/zinc/73/79/23/573737923.db2.gz NYBYDKGZXZTKMU-IWSPIJDZSA-N 0 0 138.210 1.417 10 30 ADEERN C/C=C1/CO[C@@H](C)[C@@H]1CC=O 238071329 573737926 /nfs/dbraw/zinc/73/79/26/573737926.db2.gz JCFDLEIRDNUROS-XQPGJMDOSA-N 0 0 154.209 1.557 10 30 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173.215 1.747 10 30 ADEERN C=C(C)C1=CCC[C@@H]1O 238073036 573738040 /nfs/dbraw/zinc/73/80/40/573738040.db2.gz GURUVUDYXHCOCQ-QMMMGPOBSA-N 0 0 124.183 1.644 10 30 ADEERN C=C(C)C1=C[C@@H](CO)C[C@H](CO)C1 238073253 573738049 /nfs/dbraw/zinc/73/80/49/573738049.db2.gz BQCKIFRGLVUUHU-UWVGGRQHSA-N 0 0 182.263 1.500 10 30 ADEERN CC[C@@H](C)CNC(=O)CS 84004739 573738056 /nfs/dbraw/zinc/73/80/56/573738056.db2.gz FWCCGANXFGEFQQ-ZCFIWIBFSA-N 0 0 161.270 1.079 10 30 ADEERN C=C(C)C1(O)CCC(C=O)CC1 238071818 573738065 /nfs/dbraw/zinc/73/80/65/573738065.db2.gz ILTJTLXARRLWGU-UHFFFAOYSA-N 0 0 168.236 1.683 10 30 ADEERN O=C(CS)NC[C@@H]1CC=CCC1 84004524 573738095 /nfs/dbraw/zinc/73/80/95/573738095.db2.gz MBEPFACSUVRKKL-MRVPVSSYSA-N 0 0 185.292 1.389 10 30 ADEERN Cc1cc(-c2cncc(C#N)n2)on1 259619788 573738111 /nfs/dbraw/zinc/73/81/11/573738111.db2.gz GRFKXRUHQSUEDR-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN CC(=O)Nc1cc(C)c(CC#N)cn1 238073337 573738138 /nfs/dbraw/zinc/73/81/38/573738138.db2.gz 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CC(=O)C1=C([O-])c2ccccc2[C@H]1O 238071453 573739801 /nfs/dbraw/zinc/73/98/01/573739801.db2.gz BOYQZKAMMKRELZ-SNVBAGLBSA-N 0 0 190.198 1.592 10 30 ADEERN Cn1cnc(C=NNC(C)(C)C)c1 308430840 573739828 /nfs/dbraw/zinc/73/98/28/573739828.db2.gz ZOBYSGTYQFHPCE-UHFFFAOYSA-N 0 0 180.255 1.142 10 30 ADEERN CC[C@@H](C#N)NCc1nnc(C)s1 308430637 573741027 /nfs/dbraw/zinc/74/10/27/573741027.db2.gz TVCJGVZMOKAYHF-ZETCQYMHSA-N 0 0 196.279 1.238 10 30 ADEERN N/C(=N/O)c1cccc(C2CC2)c1 87012516 573739865 /nfs/dbraw/zinc/73/98/65/573739865.db2.gz ZQPQGIXLPMDJSN-UHFFFAOYSA-N 0 0 176.219 1.659 10 30 ADEERN C=C(C)C1=C2COC[C@@H]2CC1=O 238074345 573739866 /nfs/dbraw/zinc/73/98/66/573739866.db2.gz IQPXTTKHHSLJFR-ZETCQYMHSA-N 0 0 164.204 1.478 10 30 ADEERN C=C1CC(C)=CC1=O 223509167 573739867 /nfs/dbraw/zinc/73/98/67/573739867.db2.gz BISAQEREUNKIGN-UHFFFAOYSA-N 0 0 108.140 1.462 10 30 ADEERN C[C@H]1C[C@@]1(C)CS 714737976 573739868 /nfs/dbraw/zinc/73/98/68/573739868.db2.gz UNNIDLFJUABSBI-WDSKDSINSA-N 0 0 116.229 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C#C[C@](C)(O)c1ccccc1O 143241554 573740332 /nfs/dbraw/zinc/74/03/32/573740332.db2.gz XRGYKVWKINXKHN-JTQLQIEISA-N 0 0 162.188 1.233 10 30 ADEERN C[C@H]1CCC[C@H]1NC(=O)CS 84004947 573740339 /nfs/dbraw/zinc/74/03/39/573740339.db2.gz LNYWCCMVJAGBDQ-NKWVEPMBSA-N 0 0 173.281 1.221 10 30 ADEERN CC(=O)NC1=C(C)C(=O)CCC1 238073454 573740346 /nfs/dbraw/zinc/74/03/46/573740346.db2.gz CKOTWMIETIIWLK-UHFFFAOYSA-N 0 0 167.208 1.150 10 30 ADEERN C=C(C)C1CCC([C@@H](O)CO)CC1 238073956 573740361 /nfs/dbraw/zinc/74/03/61/573740361.db2.gz NBXXMPMARVOIHR-ILDUYXDCSA-N 0 0 184.279 1.722 10 30 ADEERN C#CCCNc1ccc([N+](=O)[O-])cn1 69790799 573740378 /nfs/dbraw/zinc/74/03/78/573740378.db2.gz UHAMQIOQOOWAFM-UHFFFAOYSA-N 0 0 191.190 1.425 10 30 ADEERN C=C(C)C=C=C(C)CO 238074805 573740385 /nfs/dbraw/zinc/74/03/85/573740385.db2.gz ICWGWQXUSMDMMH-UHFFFAOYSA-N 0 0 124.183 1.656 10 30 ADEERN CC(=O)C1=CCC[C@H]2COC[C@H]12 238072332 573740392 /nfs/dbraw/zinc/74/03/92/573740392.db2.gz JPQGFGCPMUAQNQ-WPRPVWTQSA-N 0 0 166.220 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187.308 1.193 10 30 ADEERN c1nc2c(n1C[C@@H]1CO1)CCCC2 76093913 573766267 /nfs/dbraw/zinc/76/62/67/573766267.db2.gz RTWUTPDIMZKPCR-MRVPVSSYSA-N 0 0 178.235 1.161 10 30 ADEERN CC[C@@](C)(CC=O)OC 257871880 573766365 /nfs/dbraw/zinc/76/63/65/573766365.db2.gz YJKBXNIQRHLGGA-ZETCQYMHSA-N 0 0 130.187 1.391 10 30 ADEERN C#Cc1ccccc1CCNC(C)=O 238092003 573766369 /nfs/dbraw/zinc/76/63/69/573766369.db2.gz OCVCAXIWPUHFDR-UHFFFAOYSA-N 0 0 187.242 1.347 10 30 ADEERN CN(CCS)c1ccc(C#N)cc1 87059815 573766382 /nfs/dbraw/zinc/76/63/82/573766382.db2.gz LMXUROIYNHHFCN-UHFFFAOYSA-N 0 0 192.287 1.924 10 30 ADEERN CCC(=O)C1(C#N)CCC1 259177804 573766424 /nfs/dbraw/zinc/76/64/24/573766424.db2.gz MXTBZFFISDADDQ-UHFFFAOYSA-N 0 0 137.182 1.659 10 30 ADEERN N#C[C@@H]1CN[C@H](c2ccccc2F)C1 108340610 573766431 /nfs/dbraw/zinc/76/64/31/573766431.db2.gz XAUCHEPQGBCKDY-KCJUWKMLSA-N 0 0 190.221 2.000 10 30 ADEERN N#CCCN(CCS)C1CC1 87073320 573766496 /nfs/dbraw/zinc/76/64/96/573766496.db2.gz KRWYAOZJVJQPLV-UHFFFAOYSA-N 0 0 170.281 1.294 10 30 ADEERN CC(C)(C#N)c1c(O)cccc1O 238093405 573766530 /nfs/dbraw/zinc/76/65/30/573766530.db2.gz UXDGOKQHDNMEMI-UHFFFAOYSA-N 0 0 177.203 1.899 10 30 ADEERN CC(=O)C1=C(O)CSC1 100050321 573766552 /nfs/dbraw/zinc/76/65/52/573766552.db2.gz UMPJJIJJTUWAER-PLNGDYQASA-N 0 0 144.195 1.134 10 30 ADEERN C[C@@]1(c2ccncc2)C[C@H]1C#N 258928029 573766567 /nfs/dbraw/zinc/76/65/67/573766567.db2.gz AGWNDMIUNTULFP-UWVGGRQHSA-N 0 0 158.204 1.883 10 30 ADEERN C=C1C(=O)[C@@H]2O[C@H]1C=C2Cl 238509687 573766632 /nfs/dbraw/zinc/76/66/32/573766632.db2.gz KKXUYZAVXDKNPY-CAHLUQPWSA-N 0 0 156.568 1.015 10 30 ADEERN C=CC[C@@]12CCC[C@@H]1CC(=O)N2 238092243 573766676 /nfs/dbraw/zinc/76/66/76/573766676.db2.gz CQWATINFMMELCX-PSASIEDQSA-N 0 0 165.236 1.621 10 30 ADEERN C[C@@H]1COCCN1C/C=C/CS 87058034 573766677 /nfs/dbraw/zinc/76/66/77/573766677.db2.gz XYQJDSPZPADNBI-GKQMSVHHSA-N 0 0 187.308 1.193 10 30 ADEERN Cc1cc([C@@H](N)CC#N)c[nH]1 238509213 573766755 /nfs/dbraw/zinc/76/67/55/573766755.db2.gz QZLPYGYWQMIACE-QMMMGPOBSA-N 0 0 149.197 1.237 10 30 ADEERN N#C[C@H]1CN[C@H](c2ccccc2F)C1 108340615 573766823 /nfs/dbraw/zinc/76/68/23/573766823.db2.gz XAUCHEPQGBCKDY-KWQFWETISA-N 0 0 190.221 2.000 10 30 ADEERN C=C(C)C[C@@H](CO)CC#N 238093426 573766946 /nfs/dbraw/zinc/76/69/46/573766946.db2.gz QHQUQIGCBHYPBG-QMMMGPOBSA-N 0 0 139.198 1.475 10 30 ADEERN CC(C)(C#N)c1c(F)ccc(N)c1O 238093182 573766959 /nfs/dbraw/zinc/76/69/59/573766959.db2.gz PMPBBAJUAIDGDA-UHFFFAOYSA-N 0 0 194.209 1.915 10 30 ADEERN CN[C@H](c1cccnc1)C1(C#N)CC1 259177458 573766979 /nfs/dbraw/zinc/76/69/79/573766979.db2.gz DMLWBGGGQIFDKP-SNVBAGLBSA-N 0 0 187.246 1.646 10 30 ADEERN C[C@H]1O[C@H]1NC(=O)c1ccccc1 238510169 573769243 /nfs/dbraw/zinc/76/92/43/573769243.db2.gz JRWYOTBCJQNMAN-GMSGAONNSA-N 0 0 177.203 1.161 10 30 ADEERN CC1=Cc2cc(O)ccc2C1=O 238508468 573769259 /nfs/dbraw/zinc/76/92/59/573769259.db2.gz DHZAFMOCNFKBHZ-UHFFFAOYSA-N 0 0 160.172 1.992 10 30 ADEERN SCC1(Cn2cncn2)CCCC1 87090982 573769267 /nfs/dbraw/zinc/76/92/67/573769267.db2.gz AFBJVAKLLFXZJB-UHFFFAOYSA-N 0 0 197.307 1.768 10 30 ADEERN C=CCOCC1(CS)CC1 87078928 573769283 /nfs/dbraw/zinc/76/92/83/573769283.db2.gz RNMAVWVJEHFJHB-UHFFFAOYSA-N 0 0 158.266 1.899 10 30 ADEERN CC(C)(C=O)Oc1ccccc1C#N 238096768 573769210 /nfs/dbraw/zinc/76/92/10/573769210.db2.gz PZBBAJDVVMXZIE-UHFFFAOYSA-N 0 0 189.214 1.915 10 30 ADEERN CC[C@@H](F)C#N 259181155 573774138 /nfs/dbraw/zinc/77/41/38/573774138.db2.gz IFDHKHNARPXCEQ-SCSAIBSYSA-N 0 0 87.097 1.258 10 30 ADEERN Cc1cc([C@@H](N)CC#N)co1 238509624 573768782 /nfs/dbraw/zinc/76/87/82/573768782.db2.gz JTUMBWWFWNTISY-QMMMGPOBSA-N 0 0 150.181 1.502 10 30 ADEERN C#CC[C@@](C)(C(C)=O)C(C)(C)O 238096626 573768822 /nfs/dbraw/zinc/76/88/22/573768822.db2.gz OJYLQKAKUMGSKT-JTQLQIEISA-N 0 0 168.236 1.376 10 30 ADEERN CC1=C(Cl)C(=O)C=CC1=O 100072310 573769194 /nfs/dbraw/zinc/76/91/94/573769194.db2.gz JGMLZQOCEQPLNC-UHFFFAOYSA-N 0 0 156.568 1.207 10 30 ADEERN N/C(Cc1ccncc1Cl)=N\O 84085170 573768845 /nfs/dbraw/zinc/76/88/45/573768845.db2.gz IKKYCEOUZSIOEM-UHFFFAOYSA-N 0 0 185.614 1.024 10 30 ADEERN COc1ccc(F)cc1NCC=O 258933809 573768874 /nfs/dbraw/zinc/76/88/74/573768874.db2.gz SBDBZWFPNJXXIT-UHFFFAOYSA-N 0 0 183.182 1.445 10 30 ADEERN O=CCN1Cc2ccccc2NC1=O 108340578 573768890 /nfs/dbraw/zinc/76/88/90/573768890.db2.gz XUZIDHZXCJLUOR-UHFFFAOYSA-N 0 0 190.202 1.233 10 30 ADEERN C#CC(C)(C)N1C(=O)[C@@H](C)[C@H](C)C1=O 235646640 573768892 /nfs/dbraw/zinc/76/88/92/573768892.db2.gz XCOBFCWGKZZZHU-YUMQZZPRSA-N 0 0 193.246 1.039 10 30 ADEERN CC(C)COCCCS 87079415 573768894 /nfs/dbraw/zinc/76/88/94/573768894.db2.gz HAYUTDCWLBSEFT-UHFFFAOYSA-N 0 0 148.271 1.979 10 30 ADEERN CC[C@H](C)/C=N/O 100084811 573768922 /nfs/dbraw/zinc/76/89/22/573768922.db2.gz SEWWFHKIKWFJNV-WHEKYOLUSA-N 0 0 101.149 1.493 10 30 in-vitro ADEERN SCCCOc1cccnc1 87081060 573768934 /nfs/dbraw/zinc/76/89/34/573768934.db2.gz HYOVQBLTSMSHJL-UHFFFAOYSA-N 0 0 169.249 1.780 10 30 ADEERN Cc1cc([C@@H](N)CC#N)c(C)cc1N 238508999 573768937 /nfs/dbraw/zinc/76/89/37/573768937.db2.gz DKLVUQQNNSFZKR-JTQLQIEISA-N 0 0 189.262 1.799 10 30 ADEERN CCCc1ncc(CC=O)s1 259177738 573768940 /nfs/dbraw/zinc/76/89/40/573768940.db2.gz JNQDFWSMYCSURW-UHFFFAOYSA-N 0 0 169.249 1.837 10 30 ADEERN C=CC[C@@](C)(CO)C(C)=O 238097031 573768967 /nfs/dbraw/zinc/76/89/67/573768967.db2.gz DFGYVYGNIBOGKH-QMMMGPOBSA-N 0 0 142.198 1.150 10 30 ADEERN CC(C)(C#N)c1cc(N)c(F)cc1O 238097261 573768976 /nfs/dbraw/zinc/76/89/76/573768976.db2.gz UJCSNRWQASAFDN-UHFFFAOYSA-N 0 0 194.209 1.915 10 30 ADEERN OC[C@@H](CS)c1ccc(F)cc1 258125621 573768992 /nfs/dbraw/zinc/76/89/92/573768992.db2.gz GBFXXNVMYOQDRL-QMMMGPOBSA-N 0 0 186.251 1.831 10 30 ADEERN CC[C@H](CS)COC 87079105 573769003 /nfs/dbraw/zinc/76/90/03/573769003.db2.gz PKOZHLLLRULYSY-LURJTMIESA-N 0 0 134.244 1.589 10 30 ADEERN c1nc2c(n1C[C@H]1CO1)CCCC2 76093914 573769006 /nfs/dbraw/zinc/76/90/06/573769006.db2.gz RTWUTPDIMZKPCR-QMMMGPOBSA-N 0 0 178.235 1.161 10 30 ADEERN CC(C)(CS)Cn1ccnc1 87091021 573769029 /nfs/dbraw/zinc/76/90/29/573769029.db2.gz SMIOEDPTBRMUCI-UHFFFAOYSA-N 0 0 170.281 1.839 10 30 ADEERN CC[C@H](CS)Cn1cncn1 87090988 573769202 /nfs/dbraw/zinc/76/92/02/573769202.db2.gz ILLNXYNXSKIKAU-ZETCQYMHSA-N 0 0 171.269 1.234 10 30 ADEERN SCCOC[C@H]1CCCO1 87079593 573769055 /nfs/dbraw/zinc/76/90/55/573769055.db2.gz IMLXDIUENWBWGI-SSDOTTSWSA-N 0 0 162.254 1.112 10 30 ADEERN C[C@@H](CS)CO[C@@H]1CCOC1 87081540 573769062 /nfs/dbraw/zinc/76/90/62/573769062.db2.gz PZWVVSABFGJCGT-HTQZYQBOSA-N 0 0 176.281 1.358 10 30 ADEERN CC(C)(CS)Cn1ccccc1=O 87083389 573769099 /nfs/dbraw/zinc/76/90/99/573769099.db2.gz MXUQOJRFEDPBPH-UHFFFAOYSA-N 0 0 197.303 1.804 10 30 ADEERN C#C/C(C)=C\[C@H](O)[C@H]1C[C@@H]1C 238509508 573769116 /nfs/dbraw/zinc/76/91/16/573769116.db2.gz SLOSQNZOHORDME-ZTOPYRGTSA-N 0 0 150.221 1.583 10 30 ADEERN COCCOC/C=C/CS 87079407 573769120 /nfs/dbraw/zinc/76/91/20/573769120.db2.gz ZYBIDDNAWNNUNQ-NSCUHMNNSA-N 0 0 162.254 1.135 10 30 ADEERN CC(C)(C#N)c1cc(N)cc(F)c1O 238097343 573769134 /nfs/dbraw/zinc/76/91/34/573769134.db2.gz MSQLVSXASHEMAA-UHFFFAOYSA-N 0 0 194.209 1.915 10 30 ADEERN COCC(C)(C)CNC1=CC(=O)CC1 308712243 573769142 /nfs/dbraw/zinc/76/91/42/573769142.db2.gz ZLCYOPROPXVBBL-UHFFFAOYSA-N 0 0 197.278 1.495 10 30 ADEERN SCCOC1CCC1 87080841 573769154 /nfs/dbraw/zinc/76/91/54/573769154.db2.gz GSOBZFKGDWJKGZ-UHFFFAOYSA-N 0 0 132.228 1.485 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@H]1C[C@@H]1OCC 715009750 573769168 /nfs/dbraw/zinc/76/91/68/573769168.db2.gz LIAGXLOMLJDQCQ-NAKRPEOUSA-N 0 0 184.279 1.985 10 30 ADEERN SCCCCn1ccnc1 87091030 573770153 /nfs/dbraw/zinc/77/01/53/573770153.db2.gz UBMGMSHIANEMFU-UHFFFAOYSA-N 0 0 156.254 1.593 10 30 ADEERN SCCOC1CCOCC1 87081902 573770172 /nfs/dbraw/zinc/77/01/72/573770172.db2.gz QSGKLLOBBUMLDQ-UHFFFAOYSA-N 0 0 162.254 1.112 10 30 ADEERN C[C@]12CCCC[C@@H]1C[C@@H](C#N)N2 238509475 573770067 /nfs/dbraw/zinc/77/00/67/573770067.db2.gz LICCSIHLYINBBG-UTLUCORTSA-N 0 0 164.252 1.821 10 30 ADEERN C=CCc1c(C)nc2ccnn2c1N 238508507 573770082 /nfs/dbraw/zinc/77/00/82/573770082.db2.gz UYJKIKKFPTYENY-UHFFFAOYSA-N 0 0 188.234 1.348 10 30 ADEERN C[C@H](CS)CO[C@@H]1CCOC1 87081538 573770185 /nfs/dbraw/zinc/77/01/85/573770185.db2.gz PZWVVSABFGJCGT-JGVFFNPUSA-N 0 0 176.281 1.358 10 30 ADEERN O=c1oc2ccccc2n1CCS 87091712 573771429 /nfs/dbraw/zinc/77/14/29/573771429.db2.gz AOCBNKHTVCJJRN-UHFFFAOYSA-N 0 0 195.243 1.524 10 30 ADEERN OCCC/C=N/OCc1ccccc1 224676378 573771430 /nfs/dbraw/zinc/77/14/30/573771430.db2.gz FNJZLKIEHYTJHX-XYOKQWHBSA-N 0 0 193.246 1.962 10 30 ADEERN CC(C)(C)NC(=S)NCCC#N 238102069 573772369 /nfs/dbraw/zinc/77/23/69/573772369.db2.gz RSGMDLVVFRPMPC-UHFFFAOYSA-N 0 0 185.296 1.163 10 30 ADEERN C=CCCOCCS 87077901 573771514 /nfs/dbraw/zinc/77/15/14/573771514.db2.gz WKKDFAJETJERKU-UHFFFAOYSA-N 0 0 132.228 1.509 10 30 ADEERN N#Cc1conc1Nc1cccnc1 259567544 573771698 /nfs/dbraw/zinc/77/16/98/573771698.db2.gz ADXBUJIULIWJBM-UHFFFAOYSA-N 0 0 186.174 1.685 10 30 ADEERN C=CCc1cccc2[nH]c(=O)oc12 238099455 573772343 /nfs/dbraw/zinc/77/23/43/573772343.db2.gz UQANPIYZMSENEB-UHFFFAOYSA-N 0 0 175.187 1.850 10 30 ADEERN N#C[C@@H](CO)Cc1ccncc1Cl 84088113 573771766 /nfs/dbraw/zinc/77/17/66/573771766.db2.gz KQSCFKASSJWOEF-ZETCQYMHSA-N 0 0 196.637 1.410 10 30 ADEERN CC[C@@H](C)/C=N/O 100084807 573771106 /nfs/dbraw/zinc/77/11/06/573771106.db2.gz SEWWFHKIKWFJNV-YWSOBTQUSA-N 0 0 101.149 1.493 10 30 in-vitro ADEERN CC(C)(CS)Cn1cncn1 87090964 573771126 /nfs/dbraw/zinc/77/11/26/573771126.db2.gz XNQYQTBTXQTYNA-UHFFFAOYSA-N 0 0 171.269 1.234 10 30 ADEERN SCCOCc1ccco1 87079066 573771132 /nfs/dbraw/zinc/77/11/32/573771132.db2.gz JKQPBEYRCAYWGH-UHFFFAOYSA-N 0 0 158.222 1.726 10 30 ADEERN C=CCCCOCCS 87082876 573771138 /nfs/dbraw/zinc/77/11/38/573771138.db2.gz SANDPIKLCKOFLK-UHFFFAOYSA-N 0 0 146.255 1.899 10 30 ADEERN C[C@H](CS)CO[C@H]1CCOC1 87081541 573771195 /nfs/dbraw/zinc/77/11/95/573771195.db2.gz PZWVVSABFGJCGT-YUMQZZPRSA-N 0 0 176.281 1.358 10 30 ADEERN SCCOC[C@H]1CCCCO1 87079521 573771202 /nfs/dbraw/zinc/77/12/02/573771202.db2.gz UAABMUVXVYFVIV-MRVPVSSYSA-N 0 0 176.281 1.502 10 30 ADEERN CC(C)OC/C=C/CS 87079502 573771217 /nfs/dbraw/zinc/77/12/17/573771217.db2.gz QBIPBNHLUFXPNZ-ONEGZZNKSA-N 0 0 146.255 1.897 10 30 ADEERN CC[C@H]1CC(=NN(C)CC)CCO1 308435232 573771231 /nfs/dbraw/zinc/77/12/31/573771231.db2.gz WAEPXJVYQDXQNU-JTQLQIEISA-N 0 0 184.283 1.883 10 30 ADEERN CCCOC[C@H](C)CS 87080459 573771232 /nfs/dbraw/zinc/77/12/32/573771232.db2.gz PVLQNVKDMCKSLY-ZETCQYMHSA-N 0 0 148.271 1.979 10 30 ADEERN SCCCO[C@@H]1CCOC1 87081548 573771257 /nfs/dbraw/zinc/77/12/57/573771257.db2.gz NPMKRQYTDNBRAW-SSDOTTSWSA-N 0 0 162.254 1.112 10 30 ADEERN N#CC[C@H]1SCCC[C@H]1O 259567768 573771261 /nfs/dbraw/zinc/77/12/61/573771261.db2.gz IXBRNMAAQVUVLO-RNFRBKRXSA-N 0 0 157.238 1.157 10 30 ADEERN CC(C)(CS)Cn1cccnc1=O 87091282 573771262 /nfs/dbraw/zinc/77/12/62/573771262.db2.gz UYYKNXZLPXHHPK-UHFFFAOYSA-N 0 0 198.291 1.199 10 30 ADEERN CCOC[C@@H](C)CS 87079112 573771287 /nfs/dbraw/zinc/77/12/87/573771287.db2.gz DTYUPCKIYQDOHI-ZCFIWIBFSA-N 0 0 134.244 1.589 10 30 ADEERN CC(C)(C#N)c1cccc(N)c1N 238101349 573771292 /nfs/dbraw/zinc/77/12/92/573771292.db2.gz YFFNCEIBICGBMQ-UHFFFAOYSA-N 0 0 175.235 1.652 10 30 ADEERN CO/C=C1\C=CC(=O)CC1 224661250 573771299 /nfs/dbraw/zinc/77/12/99/573771299.db2.gz NYKFZMGZLGDJCV-VOTSOKGWSA-N 0 0 138.166 1.436 10 30 ADEERN SC/C=C/COCC1CC1 87080255 573771318 /nfs/dbraw/zinc/77/13/18/573771318.db2.gz XAWHTPQTGHHMAK-OWOJBTEDSA-N 0 0 158.266 1.899 10 30 ADEERN O=C1CCCN1CC1(CS)CC1 87083287 573771323 /nfs/dbraw/zinc/77/13/23/573771323.db2.gz PIGPQFUREDTAFI-UHFFFAOYSA-N 0 0 185.292 1.319 10 30 ADEERN O=C1CCCCN1CCCS 87092215 573771330 /nfs/dbraw/zinc/77/13/30/573771330.db2.gz GQSONAYYELMEDY-UHFFFAOYSA-N 0 0 173.281 1.319 10 30 ADEERN CC[C@H](C)OCCS 87080742 573771354 /nfs/dbraw/zinc/77/13/54/573771354.db2.gz BEEQVDSWJPVTTJ-LURJTMIESA-N 0 0 134.244 1.731 10 30 ADEERN C=C(C)C[C@@]1(C#N)CCC[C@@H](O)O1 238099772 573771370 /nfs/dbraw/zinc/77/13/70/573771370.db2.gz PLZJOQYAPKFABL-VHSXEESVSA-N 0 0 181.235 1.734 10 30 ADEERN C=CCOC[C@H](C)CS 87078918 573771381 /nfs/dbraw/zinc/77/13/81/573771381.db2.gz MOBUBJLWTDYJGZ-ZETCQYMHSA-N 0 0 146.255 1.755 10 30 ADEERN O=CCCc1ccncc1Cl 84088101 573771411 /nfs/dbraw/zinc/77/14/11/573771411.db2.gz DZNRRIGAOHWLOZ-UHFFFAOYSA-N 0 0 169.611 1.867 10 30 ADEERN C=CCOCCCCS 87078920 573771456 /nfs/dbraw/zinc/77/14/56/573771456.db2.gz IVLAIELFQSVGFD-UHFFFAOYSA-N 0 0 146.255 1.899 10 30 ADEERN O=c1ccccn1CCCS 87083399 573771476 /nfs/dbraw/zinc/77/14/76/573771476.db2.gz QYQILPISOBTBRW-UHFFFAOYSA-N 0 0 169.249 1.168 10 30 ADEERN C=CCN(CC)[C@H](CC)C(=O)OC 308436375 573771477 /nfs/dbraw/zinc/77/14/77/573771477.db2.gz WTGSHZDEIRHTBE-SECBINFHSA-N 0 0 185.267 1.446 10 30 ADEERN N#Cc1cc(C=O)ncc1Cl 238510452 573771502 /nfs/dbraw/zinc/77/15/02/573771502.db2.gz USUORGSSQBHWMJ-UHFFFAOYSA-N 0 0 166.567 1.419 10 30 ADEERN C=CCN(CCO)C(=O)C(C)(C)C 127084926 573771523 /nfs/dbraw/zinc/77/15/23/573771523.db2.gz BBCVCYFNGBHULZ-UHFFFAOYSA-N 0 0 185.267 1.039 10 30 ADEERN O=[N+]([O-])c1cnn(C/C=C/CS)c1 87083220 573771525 /nfs/dbraw/zinc/77/15/25/573771525.db2.gz MOUIQJFKUIMFJH-OWOJBTEDSA-N 0 0 199.235 1.277 10 30 ADEERN C=CCOCCOCCS 87078941 573771537 /nfs/dbraw/zinc/77/15/37/573771537.db2.gz WYCVNXRHLWUGDK-UHFFFAOYSA-N 0 0 162.254 1.135 10 30 ADEERN O=C1CCCCCN1C/C=C/CS 87091754 573771541 /nfs/dbraw/zinc/77/15/41/573771541.db2.gz XLPSNZXXJQRNJH-SNAWJCMRSA-N 0 0 199.319 1.875 10 30 ADEERN CCC(N)=C1C=CSC1=O 100136598 573772242 /nfs/dbraw/zinc/77/22/42/573772242.db2.gz MWBQZZIZOIHDLR-WAYWQWQTSA-N 0 0 155.222 1.396 10 30 ADEERN Cc1cc(C)n(C/C=C/CS)n1 87091172 573771561 /nfs/dbraw/zinc/77/15/61/573771561.db2.gz PGYQBWQJOKTSHP-ONEGZZNKSA-N 0 0 182.292 1.986 10 30 ADEERN Cc1cc(C)n(CCCS)n1 87091174 573772243 /nfs/dbraw/zinc/77/22/43/573772243.db2.gz IXHWDQPFSPUQJB-UHFFFAOYSA-N 0 0 170.281 1.820 10 30 ADEERN SCCCCO[C@@H]1CCOC1 87081545 573771583 /nfs/dbraw/zinc/77/15/83/573771583.db2.gz FGAUETLQYLOOCZ-MRVPVSSYSA-N 0 0 176.281 1.502 10 30 ADEERN CCC1=C(C)[C@H](C=O)N=C1C 100134142 573771616 /nfs/dbraw/zinc/77/16/16/573771616.db2.gz WHOMUWRDCXKJBK-VIFPVBQESA-N 0 0 151.209 1.755 10 30 ADEERN CCOC/C=C/CS 87079134 573771622 /nfs/dbraw/zinc/77/16/22/573771622.db2.gz GRNLSZBSYRGXPT-ONEGZZNKSA-N 0 0 132.228 1.509 10 30 ADEERN C#C[C@@H](CC)OC(=O)c1cscn1 308435510 573771627 /nfs/dbraw/zinc/77/16/27/573771627.db2.gz WBLNBGJJTCIPBR-ZETCQYMHSA-N 0 0 195.243 1.712 10 30 ADEERN O=c1ccccn1C/C=C/CS 87083396 573771628 /nfs/dbraw/zinc/77/16/28/573771628.db2.gz YHFKMISJDLBHNM-ONEGZZNKSA-N 0 0 181.260 1.334 10 30 ADEERN C[C@H](CS)CN1CCOC1=O 87092106 573771638 /nfs/dbraw/zinc/77/16/38/573771638.db2.gz ZRFIFJBBEDBICW-LURJTMIESA-N 0 0 175.253 1.005 10 30 ADEERN CC(C)(CS)Cn1cccn1 87090911 573771642 /nfs/dbraw/zinc/77/16/42/573771642.db2.gz AVEJWDLAXSNRMT-UHFFFAOYSA-N 0 0 170.281 1.839 10 30 ADEERN CC(=O)CC[C@H]1C=CC(=O)CC1 238102063 573771651 /nfs/dbraw/zinc/77/16/51/573771651.db2.gz SGETYHUATVOIIY-VIFPVBQESA-N 0 0 166.220 1.891 10 30 ADEERN O=C1OCCN1CCCCS 87092091 573771653 /nfs/dbraw/zinc/77/16/53/573771653.db2.gz NJVIXSFBFOWUMP-UHFFFAOYSA-N 0 0 175.253 1.149 10 30 ADEERN COC[C@H](CS)C(C)C 87079109 573771658 /nfs/dbraw/zinc/77/16/58/573771658.db2.gz KJINPSWMZOQWCV-SSDOTTSWSA-N 0 0 148.271 1.835 10 30 ADEERN C[C@H]1Oc2cccc(O)c2[C@]1(C)C#N 238510353 573772250 /nfs/dbraw/zinc/77/22/50/573772250.db2.gz KYRAMXHVIBODEU-RDDDGLTNSA-N 0 0 189.214 1.954 10 30 ADEERN Cc1nccn1C[C@@H](C)CS 87091249 573772251 /nfs/dbraw/zinc/77/22/51/573772251.db2.gz FMZIJMFWHUOWCV-SSDOTTSWSA-N 0 0 170.281 1.757 10 30 ADEERN O=C1C=CC=CC1=C(O)Cl 100139103 573771680 /nfs/dbraw/zinc/77/16/80/573771680.db2.gz LHRLCSWCIMXEGF-ALCCZGGFSA-N 0 0 156.568 1.690 10 30 ADEERN SCCOCC1CCOCC1 87080969 573771685 /nfs/dbraw/zinc/77/16/85/573771685.db2.gz BAMZGBHCZBNNHZ-UHFFFAOYSA-N 0 0 176.281 1.359 10 30 ADEERN N#Cc1ccccc1OCCS 87078902 573771703 /nfs/dbraw/zinc/77/17/03/573771703.db2.gz GVFDPLNOPFLDTA-UHFFFAOYSA-N 0 0 179.244 1.867 10 30 ADEERN CCOC(=O)[C@@H]1CC[C@H](C=O)C[C@H]1C 308436281 573771710 /nfs/dbraw/zinc/77/17/10/573771710.db2.gz OGENFQGHECQVSU-KXUCPTDWSA-N 0 0 198.262 1.801 10 30 ADEERN Cc1cccc([C@@H]2CO2)c1O 238510808 573771760 /nfs/dbraw/zinc/77/17/60/573771760.db2.gz XXWJZUSHWWEXPP-QMMMGPOBSA-N 0 0 150.177 1.772 10 30 ADEERN CCOCCCCS 87079114 573771761 /nfs/dbraw/zinc/77/17/61/573771761.db2.gz SFDUJXRGJSADCD-UHFFFAOYSA-N 0 0 134.244 1.733 10 30 ADEERN CC(C)(C#N)c1ccc(N)c(C#N)c1 238099757 573771874 /nfs/dbraw/zinc/77/18/74/573771874.db2.gz NZPXRIFPSRTBDI-UHFFFAOYSA-N 0 0 185.230 1.942 10 30 ADEERN CC[C@@H](CS)Cn1ccnc1 87091047 573771915 /nfs/dbraw/zinc/77/19/15/573771915.db2.gz OSLNPTYEFFRMQP-MRVPVSSYSA-N 0 0 170.281 1.839 10 30 ADEERN C[C@H](CS)CN1CCCC1=O 87083304 573771933 /nfs/dbraw/zinc/77/19/33/573771933.db2.gz HBYCUJAOZKDQMP-ZETCQYMHSA-N 0 0 173.281 1.175 10 30 ADEERN C#Cc1cnc2nc(C)c(C)n2c1 238511277 573771958 /nfs/dbraw/zinc/77/19/58/573771958.db2.gz DGFCBTOORWZHKY-UHFFFAOYSA-N 0 0 171.203 1.327 10 30 ADEERN COc1cc([C@@H](C)NCC#N)ccn1 308714581 573771988 /nfs/dbraw/zinc/77/19/88/573771988.db2.gz AOZCNMRPBVTVLX-MRVPVSSYSA-N 0 0 191.234 1.264 10 30 ADEERN CCOC[C@@H](CC)CS 87079133 573772025 /nfs/dbraw/zinc/77/20/25/573772025.db2.gz NCHAXEDQHIAKCA-SSDOTTSWSA-N 0 0 148.271 1.979 10 30 ADEERN N#C[C@H]1CSCCN1CCC1CC1 259567559 573772030 /nfs/dbraw/zinc/77/20/30/573772030.db2.gz ADYXJPZYPUTKFG-JTQLQIEISA-N 0 0 196.319 1.727 10 30 ADEERN COC/C=C/CS 87079107 573772031 /nfs/dbraw/zinc/77/20/31/573772031.db2.gz ILYGBNADSNDXEQ-NSCUHMNNSA-N 0 0 118.201 1.119 10 30 ADEERN SCCCOCC1CC1 87080234 573772038 /nfs/dbraw/zinc/77/20/38/573772038.db2.gz WWEWEEOCHASZRS-UHFFFAOYSA-N 0 0 146.255 1.733 10 30 ADEERN Cc1nccn1C[C@H](C)CS 87091251 573772047 /nfs/dbraw/zinc/77/20/47/573772047.db2.gz FMZIJMFWHUOWCV-ZETCQYMHSA-N 0 0 170.281 1.757 10 30 ADEERN O=C1CCCCCCN1CCS 87091544 573772060 /nfs/dbraw/zinc/77/20/60/573772060.db2.gz BEJGHCDRLHULSB-UHFFFAOYSA-N 0 0 187.308 1.709 10 30 ADEERN COC[C@@H](CS)C(C)C 87079108 573772068 /nfs/dbraw/zinc/77/20/68/573772068.db2.gz KJINPSWMZOQWCV-ZETCQYMHSA-N 0 0 148.271 1.835 10 30 ADEERN CC(C)(C#N)c1ccc(N)cc1CO 238100043 573772074 /nfs/dbraw/zinc/77/20/74/573772074.db2.gz PJSXWUQUROCIHG-UHFFFAOYSA-N 0 0 190.246 1.562 10 30 ADEERN COCCOCCCCS 87079386 573772103 /nfs/dbraw/zinc/77/21/03/573772103.db2.gz PEWGWMJMCAEMFX-UHFFFAOYSA-N 0 0 164.270 1.359 10 30 ADEERN N#CC[C@H]1SCCC[C@@H]1O 259567764 573772357 /nfs/dbraw/zinc/77/23/57/573772357.db2.gz IXBRNMAAQVUVLO-NKWVEPMBSA-N 0 0 157.238 1.157 10 30 ADEERN SCC1(Cn2cncn2)CCC1 87090984 573772110 /nfs/dbraw/zinc/77/21/10/573772110.db2.gz FJAHGBLGUFOAPD-UHFFFAOYSA-N 0 0 183.280 1.378 10 30 ADEERN C#CCCC#C[C@@H](O)CC(=C)C 238101798 573772133 /nfs/dbraw/zinc/77/21/33/573772133.db2.gz NRDGDEZMAGSJLN-LLVKDONJSA-N 0 0 162.232 1.730 10 30 ADEERN Cc1ncoc1-c1noc(C#N)c1C 259568034 573772189 /nfs/dbraw/zinc/77/21/89/573772189.db2.gz XLKJFVQNLNOUKU-UHFFFAOYSA-N 0 0 189.174 1.818 10 30 ADEERN Cc1cc(C)n(CCCS)c(=O)n1 87091132 573772192 /nfs/dbraw/zinc/77/21/92/573772192.db2.gz MDKUMQKPNVFYQT-UHFFFAOYSA-N 0 0 198.291 1.180 10 30 ADEERN CCOC(=O)N[C@H](C#N)C(C)(C)C 308435834 573772199 /nfs/dbraw/zinc/77/21/99/573772199.db2.gz WGLNGYKATIJYQG-SSDOTTSWSA-N 0 0 184.239 1.671 10 30 ADEERN C[C@@H](OCCS)C(F)(F)F 87082950 573772218 /nfs/dbraw/zinc/77/22/18/573772218.db2.gz XGSOOWIREMSAIP-SCSAIBSYSA-N 0 0 174.187 1.884 10 30 ADEERN C[C@H](CS)Cn1ccccc1=O 87090884 573772236 /nfs/dbraw/zinc/77/22/36/573772236.db2.gz FUZJFHJSSAEMPV-QMMMGPOBSA-N 0 0 183.276 1.414 10 30 ADEERN SCC1(Cn2cccn2)CC1 87090926 573772291 /nfs/dbraw/zinc/77/22/91/573772291.db2.gz BWZWRCLPFFXYKG-UHFFFAOYSA-N 0 0 168.265 1.593 10 30 ADEERN CCOC[C@H](C)CS 87079113 573772306 /nfs/dbraw/zinc/77/23/06/573772306.db2.gz DTYUPCKIYQDOHI-LURJTMIESA-N 0 0 134.244 1.589 10 30 ADEERN C=CCOc1ccc(Cl)c(CO)n1 40882570 573772318 /nfs/dbraw/zinc/77/23/18/573772318.db2.gz XAZFZXBURAMDLJ-UHFFFAOYSA-N 0 0 199.637 1.792 10 30 ADEERN C#CC[C@@H]1C=CNC(Cl)=N1 238510525 573774087 /nfs/dbraw/zinc/77/40/87/573774087.db2.gz MFDDZHGADIPCIX-ZCFIWIBFSA-N 0 0 154.600 1.090 10 30 ADEERN C[C@H]1CC(=O)N(C[C@@H](C)CS)C1 87094385 573774092 /nfs/dbraw/zinc/77/40/92/573774092.db2.gz XHKMRSIRTLQJBY-JGVFFNPUSA-N 0 0 187.308 1.421 10 30 ADEERN Cc1ccnn1CC1(CS)CC1 87094868 573774100 /nfs/dbraw/zinc/77/41/00/573774100.db2.gz YIVHXQDAFFKKKF-UHFFFAOYSA-N 0 0 182.292 1.902 10 30 ADEERN C=CCc1cnccc1C=O 238099881 573774126 /nfs/dbraw/zinc/77/41/26/573774126.db2.gz CBDVVPPRZGZCSY-UHFFFAOYSA-N 0 0 147.177 1.623 10 30 ADEERN N#Cc1cc(-c2cnco2)no1 259568024 573774035 /nfs/dbraw/zinc/77/40/35/573774035.db2.gz XKXAUDSLXDAECK-UHFFFAOYSA-N 0 0 161.120 1.201 10 30 ADEERN C[C@H](CS)Cn1ccsc1=O 87093193 573774062 /nfs/dbraw/zinc/77/40/62/573774062.db2.gz XYLOHIDUDVPUBE-LURJTMIESA-N 0 0 189.305 1.476 10 30 ADEERN C[C@@H](CS)CN1CCCCC1=O 87092239 573776131 /nfs/dbraw/zinc/77/61/31/573776131.db2.gz FOBFQZTZGIRMGF-MRVPVSSYSA-N 0 0 187.308 1.565 10 30 ADEERN CC(=O)Nc1csc(/C(C)=N/O)c1 238100310 573776139 /nfs/dbraw/zinc/77/61/39/573776139.db2.gz BIJWTAQCHKQFOM-BJMVGYQFSA-N 0 0 198.247 1.905 10 30 ADEERN Cc1c(C#N)c2ncc(C=O)cn2c1C 308717727 573775848 /nfs/dbraw/zinc/77/58/48/573775848.db2.gz MQHJLMYQJRAZBC-UHFFFAOYSA-N 0 0 199.213 1.635 10 30 ADEERN N#Cc1ncc(Cl)cc1C=O 238510227 573775879 /nfs/dbraw/zinc/77/58/79/573775879.db2.gz XQFCGQUOHKGYSV-UHFFFAOYSA-N 0 0 166.567 1.419 10 30 ADEERN Cc1cnn(CC2(CS)CC2)c1 87092649 573775883 /nfs/dbraw/zinc/77/58/83/573775883.db2.gz GBJRNLOKPIADTK-UHFFFAOYSA-N 0 0 182.292 1.902 10 30 ADEERN Cc1cnc([C@H]2CCN[C@H](C#N)C2)o1 259620713 573775794 /nfs/dbraw/zinc/77/57/94/573775794.db2.gz HHZVNJWPGALHDA-IUCAKERBSA-N 0 0 191.234 1.342 10 30 ADEERN O=c1sccn1CCCCS 87093177 573775797 /nfs/dbraw/zinc/77/57/97/573775797.db2.gz QOLGFPGHQURAGG-UHFFFAOYSA-N 0 0 189.305 1.620 10 30 ADEERN CC(C)(CCO)CCC=O 238100343 573775809 /nfs/dbraw/zinc/77/58/09/573775809.db2.gz AFCIVHGWYHUCEF-UHFFFAOYSA-N 0 0 144.214 1.374 10 30 ADEERN C#C[C@H]1N=C(Cl)NC=C1Cl 238510477 573775830 /nfs/dbraw/zinc/77/58/30/573775830.db2.gz LVAFQBAXZZKXLU-RXMQYKEDSA-N 0 0 175.018 1.266 10 30 ADEERN Cn1cc(SCCS)cn1 87098783 573775752 /nfs/dbraw/zinc/77/57/52/573775752.db2.gz OQPUYBJTUVNACT-UHFFFAOYSA-N 0 0 174.294 1.442 10 30 ADEERN C=CCc1cncc(C=O)c1 238099845 573775776 /nfs/dbraw/zinc/77/57/76/573775776.db2.gz ZGQMRDFXCOVXGE-UHFFFAOYSA-N 0 0 147.177 1.623 10 30 ADEERN CC(=O)[C@]1(C)CC=CC[C@@H]1C=O 238100193 573775782 /nfs/dbraw/zinc/77/57/82/573775782.db2.gz BEOQJLRDFAVEAV-ZJUUUORDSA-N 0 0 166.220 1.747 10 30 ADEERN FC(F)(F)c1cnn(CCS)c1 87093539 573775837 /nfs/dbraw/zinc/77/58/37/573775837.db2.gz OWDVMCCSYLVRIZ-UHFFFAOYSA-N 0 0 196.197 1.832 10 30 ADEERN Cc1cc(=O)n(C[C@@H](C)CS)cn1 87093873 573775909 /nfs/dbraw/zinc/77/59/09/573775909.db2.gz UPVSYPITIMBEFE-SSDOTTSWSA-N 0 0 198.291 1.118 10 30 ADEERN Cc1cccn(C[C@H](C)CS)c1=O 87094627 573775951 /nfs/dbraw/zinc/77/59/51/573775951.db2.gz MEJHSUANZJHLPH-QMMMGPOBSA-N 0 0 197.303 1.723 10 30 ADEERN C=C(C)C[C@@]1(C)CC[C@@H](O)O1 238100077 573775967 /nfs/dbraw/zinc/77/59/67/573775967.db2.gz GSROHKLYJONHJZ-DTWKUNHWSA-N 0 0 156.225 1.840 10 30 ADEERN CCC(=NO)[C@H]1C[C@@H]1C 321158320 573776017 /nfs/dbraw/zinc/77/60/17/573776017.db2.gz NAPQPNSHRFHOJV-WDSKDSINSA-N 0 0 127.187 1.883 10 30 ADEERN Cc1cccn(C/C=C/CS)c1=O 87094606 573776025 /nfs/dbraw/zinc/77/60/25/573776025.db2.gz MORUAYKMQRCDEM-NSCUHMNNSA-N 0 0 195.287 1.643 10 30 ADEERN COCCSC[C@@H](C)CS 87097072 573776033 /nfs/dbraw/zinc/77/60/33/573776033.db2.gz RNDCRGLVRUHZNR-ZETCQYMHSA-N 0 0 180.338 1.932 10 30 ADEERN Cc1ccc(=O)n(C/C=C/CS)n1 87094428 573776045 /nfs/dbraw/zinc/77/60/45/573776045.db2.gz DJMODGGOAPIOFH-NSCUHMNNSA-N 0 0 196.275 1.038 10 30 ADEERN C[C@@H](CS)CSc1nc[nH]n1 87097326 573776051 /nfs/dbraw/zinc/77/60/51/573776051.db2.gz QBGJPYNSZXZUSW-YFKPBYRVSA-N 0 0 189.309 1.463 10 30 ADEERN COc1ccc(O)c(CNCC#N)c1 308714188 573776074 /nfs/dbraw/zinc/77/60/74/573776074.db2.gz ALPXMIDFJOBDTO-UHFFFAOYSA-N 0 0 192.218 1.014 10 30 ADEERN CCCc1nccn1CCS 87093490 573776077 /nfs/dbraw/zinc/77/60/77/573776077.db2.gz XTDGSLHTRIILCL-UHFFFAOYSA-N 0 0 170.281 1.765 10 30 ADEERN O=CC1(c2ccccc2Cl)COC1 258935443 573776096 /nfs/dbraw/zinc/77/60/96/573776096.db2.gz XTAXQEKMRGAYNO-UHFFFAOYSA-N 0 0 196.633 1.807 10 30 ADEERN Cc1ccc(=O)n(C[C@H](C)CS)n1 87094449 573776149 /nfs/dbraw/zinc/77/61/49/573776149.db2.gz SZMDIQKBIOYEQH-ZETCQYMHSA-N 0 0 198.291 1.118 10 30 ADEERN O=c1sccn1CCCS 87093174 573776196 /nfs/dbraw/zinc/77/61/96/573776196.db2.gz GPAWKCNPWIAXBP-UHFFFAOYSA-N 0 0 175.278 1.230 10 30 ADEERN COc1cc([C@H](C)NCC#N)ccn1 308714582 573776203 /nfs/dbraw/zinc/77/62/03/573776203.db2.gz AOZCNMRPBVTVLX-QMMMGPOBSA-N 0 0 191.234 1.264 10 30 ADEERN C=C(C)C[C@@]1(O)CCCCC1=O 238100301 573776209 /nfs/dbraw/zinc/77/62/09/573776209.db2.gz BFQZHCAGRHGIFX-JTQLQIEISA-N 0 0 168.236 1.827 10 30 ADEERN OCC/C=N/OCc1ccccc1 224676490 573776222 /nfs/dbraw/zinc/77/62/22/573776222.db2.gz ZINYUMJWZKPNOB-YRNVUSSQSA-N 0 0 179.219 1.571 10 30 ADEERN CC(C)(C)[C@]1(C)OC=CC1=O 238107859 573777430 /nfs/dbraw/zinc/77/74/30/573777430.db2.gz FWZBBWGXSBQUHL-SECBINFHSA-N 0 0 154.209 1.904 10 30 ADEERN C=C[C@@H]1C=CCC[C@@H]1C=O 238106389 573777447 /nfs/dbraw/zinc/77/74/47/573777447.db2.gz GZFVDTZSSQOVOA-RKDXNWHRSA-N 0 0 136.194 1.954 10 30 ADEERN Cc1c(C#N)cnc(C(F)F)c1N 238513587 573778125 /nfs/dbraw/zinc/77/81/25/573778125.db2.gz ZUZYWGYNWYNUAC-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN Cc1ccc(CCC=O)c(O)c1O 258117869 573777082 /nfs/dbraw/zinc/77/70/82/573777082.db2.gz ZSRNAYIPKVUGRS-UHFFFAOYSA-N 0 0 180.203 1.538 10 30 ADEERN C=C[C@@H]1CC(=O)C[C@@H](C=C)O1 238106599 573777094 /nfs/dbraw/zinc/77/70/94/573777094.db2.gz QFADINNDRPTAPF-RKDXNWHRSA-N 0 0 152.193 1.475 10 30 ADEERN C=C(CC=O)c1cccc(O)c1 258118485 573777148 /nfs/dbraw/zinc/77/71/48/573777148.db2.gz IGBQEDBDFJDBGY-UHFFFAOYSA-N 0 0 162.188 1.994 10 30 ADEERN C[Si](C)(C)C#CCCC#CCO 238513655 573777178 /nfs/dbraw/zinc/77/71/78/573777178.db2.gz XLDFIYWLUJSELP-UHFFFAOYSA-N 0 0 180.323 1.643 10 30 ADEERN C=C[C@@H]1CCCCCC(=O)N1 238107512 573777212 /nfs/dbraw/zinc/77/72/12/573777212.db2.gz MLQVQSNBBPHAAY-MRVPVSSYSA-N 0 0 153.225 1.621 10 30 ADEERN C=C[C@@H]1CC(=O)[C@H]2[C@@H]1[C@H]2C=C 238106763 573777237 /nfs/dbraw/zinc/77/72/37/573777237.db2.gz BFMKWOXNZWYIIS-XFFJFQIUSA-N 0 0 148.205 1.810 10 30 ADEERN C=C[C@@]1(OC(C)=O)CC=CC1=O 238108549 573777262 /nfs/dbraw/zinc/77/72/62/573777262.db2.gz MMHMZQTXGJQPGU-SECBINFHSA-N 0 0 166.176 1.003 10 30 ADEERN C=CC[C@H](C)n1cc(C(C)(C)O)nn1 715010677 573777297 /nfs/dbraw/zinc/77/72/97/573777297.db2.gz PNDDRWIVGUELFN-QMMMGPOBSA-N 0 0 195.266 1.643 10 30 ADEERN CC(=O)O[C@]12C=CC[C@]1(C)C[C@@H]2C=O 238109011 573777332 /nfs/dbraw/zinc/77/73/32/573777332.db2.gz QOPZWVJROFKLMB-MXWKQRLJSA-N 0 0 194.230 1.473 10 30 ADEERN O=CCCc1cccc2[nH]cnc12 258117399 573777336 /nfs/dbraw/zinc/77/73/36/573777336.db2.gz ZPIXQLRPPDWLHS-UHFFFAOYSA-N 0 0 174.203 1.694 10 30 ADEERN N#Cc1cncc(-c2ccccn2)n1 259619984 573777494 /nfs/dbraw/zinc/77/74/94/573777494.db2.gz GSQQKPGZZYDURZ-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN CC(=O)N[C@@H](CC#N)c1ccccc1 238107845 573777516 /nfs/dbraw/zinc/77/75/16/573777516.db2.gz XWPTVPWVMLAARN-NSHDSACASA-N 0 0 188.230 1.777 10 30 ADEERN C=C1C[C@H]2CC[C@@](C(C)=O)(C1)C2=O 238108975 573777653 /nfs/dbraw/zinc/77/76/53/573777653.db2.gz SNFLZXPFSBKTKH-KOLCDFICSA-N 0 0 178.231 1.891 10 30 ADEERN C=C(C)Cc1ccccc(=O)c1O 238107639 573777712 /nfs/dbraw/zinc/77/77/12/573777712.db2.gz NXZMRNUSQYTLOO-UHFFFAOYSA-N 0 0 176.215 1.871 10 30 ADEERN C[C@H](Sc1ccncc1)/C(N)=N/O 87110269 573777724 /nfs/dbraw/zinc/77/77/24/573777724.db2.gz OOCJSFQOVBXARV-LURJTMIESA-N 0 0 197.263 1.309 10 30 ADEERN CC(=O)O[C@]1(C)CC=C(C)C1=O 238108068 573777734 /nfs/dbraw/zinc/77/77/34/573777734.db2.gz PDUSPIWVYNEIPH-SECBINFHSA-N 0 0 168.192 1.227 10 30 ADEERN C[C@H](O)c1cc(F)ccc1OCC#N 87111663 573777739 /nfs/dbraw/zinc/77/77/39/573777739.db2.gz HTUZUTRTCWKXRR-ZETCQYMHSA-N 0 0 195.193 1.781 10 30 ADEERN C=C(C)Cc1ccc(O)c(C(N)=O)c1 238107396 573777767 /nfs/dbraw/zinc/77/77/67/573777767.db2.gz IBNGKWHIFUCHJQ-UHFFFAOYSA-N 0 0 191.230 1.610 10 30 ADEERN Cc1ccc(N)cc1[C@@H](N)CC#N 238513537 573777788 /nfs/dbraw/zinc/77/77/88/573777788.db2.gz NIGIANWTLOMMRO-JTQLQIEISA-N 0 0 175.235 1.491 10 30 ADEERN N#C[C@@H](N)CSc1ccncc1 87110599 573777891 /nfs/dbraw/zinc/77/78/91/573777891.db2.gz DJKDTFNBPSZLCI-SSDOTTSWSA-N 0 0 179.248 1.025 10 30 ADEERN COCc1cc(F)cc(OC)c1C#N 258118800 573777902 /nfs/dbraw/zinc/77/79/02/573777902.db2.gz QLOFATSHOZAYDX-UHFFFAOYSA-N 0 0 195.193 1.852 10 30 ADEERN N#C[C@H](N)CSc1ccncc1 87110600 573777947 /nfs/dbraw/zinc/77/79/47/573777947.db2.gz DJKDTFNBPSZLCI-ZETCQYMHSA-N 0 0 179.248 1.025 10 30 ADEERN Cc1c(C(F)F)cnc(C#N)c1N 238512958 573777962 /nfs/dbraw/zinc/77/79/62/573777962.db2.gz SLCVTMKCVUZFCV-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN C[C@@H](Sc1ccncc1)/C(N)=N/O 87110270 573777988 /nfs/dbraw/zinc/77/79/88/573777988.db2.gz OOCJSFQOVBXARV-ZCFIWIBFSA-N 0 0 197.263 1.309 10 30 ADEERN CCCC[C@@H]1OC(C)C(=O)C1=O 100198961 573777992 /nfs/dbraw/zinc/77/79/92/573777992.db2.gz NSQYDLCQAQCMGE-ZETCQYMHSA-N 0 0 170.208 1.934 10 30 in-vitro ADEERN C[C@](N)(C#N)CSc1ccncc1 87110563 573777998 /nfs/dbraw/zinc/77/79/98/573777998.db2.gz KCYYPJLRMIRCDP-VIFPVBQESA-N 0 0 193.275 1.415 10 30 ADEERN C=C[C@@H]1CC(=O)[C@H]2CC(=O)C[C@@H]12 238106780 573778012 /nfs/dbraw/zinc/77/80/12/573778012.db2.gz MRLSPXNGGDKPRG-YEPSODPASA-N 0 0 164.204 1.357 10 30 ADEERN Cc1cc([C@H](C)CO)cc(C#N)c1O 258118614 573778037 /nfs/dbraw/zinc/77/80/37/573778037.db2.gz QICKVGUOATWKGN-MRVPVSSYSA-N 0 0 191.230 1.668 10 30 ADEERN c1cc(SC[C@@H]2CO2)ccn1 87110311 573778047 /nfs/dbraw/zinc/77/80/47/573778047.db2.gz ZTGSYLLQIAGPBU-ZETCQYMHSA-N 0 0 167.233 1.573 10 30 ADEERN Cc1nn(C)c(C)c1N=[N+]=[N-] 238512195 573778049 /nfs/dbraw/zinc/77/80/49/573778049.db2.gz OFSKMHJEIPRUOS-UHFFFAOYSA-N 0 0 151.173 1.979 10 30 ADEERN C[Si](C)(C)C#CC=C=CCO 238513508 573778072 /nfs/dbraw/zinc/77/80/72/573778072.db2.gz PJGVUXXTUWSBSZ-UHFFFAOYSA-N 0 0 166.296 1.571 10 30 ADEERN Cc1c(C#N)ncc(C(F)F)c1N 238513157 573778158 /nfs/dbraw/zinc/77/81/58/573778158.db2.gz NDWVDSLTFCOILX-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN N#Cc1cccc(-c2c[nH]nc2N)c1 258118736 573778166 /nfs/dbraw/zinc/77/81/66/573778166.db2.gz QKWTZNHBNVVYCV-UHFFFAOYSA-N 0 0 184.202 1.531 10 30 ADEERN O=CCNc1ccc2c(c1)CCCO2 258935557 573778168 /nfs/dbraw/zinc/77/81/68/573778168.db2.gz SISDVHUQTFILPM-UHFFFAOYSA-N 0 0 191.230 1.622 10 30 ADEERN C=C[C@@](C)(CCCO)OC(C)=O 238107446 573778184 /nfs/dbraw/zinc/77/81/84/573778184.db2.gz JGQSWPCZJQBFQU-VIFPVBQESA-N 0 0 172.224 1.267 10 30 ADEERN COc1c(C)ccc(CCC=O)c1O 258118644 573778204 /nfs/dbraw/zinc/77/82/04/573778204.db2.gz QJGHTGVQEMPCSW-UHFFFAOYSA-N 0 0 194.230 1.841 10 30 ADEERN C[C@@H](O)c1cc(F)ccc1OCC#N 87111664 573778219 /nfs/dbraw/zinc/77/82/19/573778219.db2.gz HTUZUTRTCWKXRR-SSDOTTSWSA-N 0 0 195.193 1.781 10 30 ADEERN C=C[C@@H]1CC=C[C@@H]1[C@@H]1O[C@@H]1C=O 238107031 573779154 /nfs/dbraw/zinc/77/91/54/573779154.db2.gz FGTQLJHGVJNDKU-RGOKHQFPSA-N 0 0 164.204 1.331 10 30 ADEERN CC(C)C1=CC(=O)C(=O)C=CC1 238106804 573779179 /nfs/dbraw/zinc/77/91/79/573779179.db2.gz GQSMWHRIGVEYKW-UHFFFAOYSA-N 0 0 164.204 1.667 10 30 ADEERN CC(C)(C)[C@](C)(O)CCC=O 238106275 573779263 /nfs/dbraw/zinc/77/92/63/573779263.db2.gz PXCNWTPLNYDGSY-SECBINFHSA-N 0 0 158.241 1.763 10 30 ADEERN C=CCOC(=O)NC(=C)C 238108682 573779309 /nfs/dbraw/zinc/77/93/09/573779309.db2.gz MSOOYLIFOANRHF-UHFFFAOYSA-N 0 0 141.170 1.432 10 30 ADEERN CC(C)/N=C/c1ccc(CO)o1 238109133 573779376 /nfs/dbraw/zinc/77/93/76/573779376.db2.gz MEKWZDHXRYULOH-BJMVGYQFSA-N 0 0 167.208 1.599 10 30 ADEERN CC[C@H]1CC=CN(C)[C@@H]1C#N 100230916 573779795 /nfs/dbraw/zinc/77/97/95/573779795.db2.gz SULHUTHYNABTAS-DTWKUNHWSA-N 0 0 150.225 1.754 10 30 ADEERN C=C(C)Cc1ccc(C(N)=O)c(O)c1 238107103 573779539 /nfs/dbraw/zinc/77/95/39/573779539.db2.gz HPDWTMQCBSQTPK-UHFFFAOYSA-N 0 0 191.230 1.610 10 30 ADEERN CCC1=CNC=C(C(C)=O)C1 100219797 573779656 /nfs/dbraw/zinc/77/96/56/573779656.db2.gz GUXGDIXZGINIMZ-UHFFFAOYSA-N 0 0 151.209 1.747 10 30 ADEERN Cn1cc2c(C=O)ccc-2cc1C#N 238512536 573779668 /nfs/dbraw/zinc/77/96/68/573779668.db2.gz HMCQXAGXDUVHCR-UHFFFAOYSA-N 0 0 184.198 1.814 10 30 ADEERN CCNC(C)=CC(C)=O 100217654 573779751 /nfs/dbraw/zinc/77/97/51/573779751.db2.gz DXQQRELGFLHFAP-SFECMWDFSA-N 0 0 127.187 1.929 10 30 ADEERN CC[C@H](C#N)NCCOCC1CCC1 308734039 573779758 /nfs/dbraw/zinc/77/97/58/573779758.db2.gz KODMFKJSBWMXIZ-LLVKDONJSA-N 0 0 196.294 1.695 10 30 ADEERN C[Si](C)(C)/C=C/[C@@H]1O[C@@H]1C=O 238512373 573779775 /nfs/dbraw/zinc/77/97/75/573779775.db2.gz XIHQTOYXWMJJFC-ODAVYXMRSA-N 0 0 170.284 1.386 10 30 ADEERN CC(C)(C=O)CN1COCC1(C)C 238106956 573779806 /nfs/dbraw/zinc/77/98/06/573779806.db2.gz ABXZWXFKRQUWFB-UHFFFAOYSA-N 0 0 185.267 1.280 10 30 ADEERN N#C[C@H](N)CSc1cccc(F)c1 87112317 573779841 /nfs/dbraw/zinc/77/98/41/573779841.db2.gz FKANFZZLAPIODA-QMMMGPOBSA-N 0 0 196.250 1.769 10 30 ADEERN C[C@@H]1C(=O)C[C@H](c2ccco2)[C@@H]1C=O 238512601 573779853 /nfs/dbraw/zinc/77/98/53/573779853.db2.gz SELHWZFLXVVORC-XHNCKOQMSA-N 0 0 192.214 1.787 10 30 ADEERN Cc1c(NN)[nH]c2ccccc2c1=O 100212871 573779869 /nfs/dbraw/zinc/77/98/69/573779869.db2.gz LYBQKGNNFTUOOF-ZCFIWIBFSA-N 0 0 189.218 1.203 10 30 ADEERN C=C[C@@H]1CCO[C@@H]1CCC=O 238108137 573779882 /nfs/dbraw/zinc/77/98/82/573779882.db2.gz MATQFPAIENMKQT-RKDXNWHRSA-N 0 0 154.209 1.557 10 30 ADEERN C[C@@H]1C(=O)C2=C(OCOC2)[C@@H]1C 238512354 573779892 /nfs/dbraw/zinc/77/98/92/573779892.db2.gz ZRYBXIOCKPZLTP-NTSWFWBYSA-N 0 0 168.192 1.100 10 30 ADEERN Cc1c(C(F)F)ncc(C#N)c1N 238512940 573779899 /nfs/dbraw/zinc/77/98/99/573779899.db2.gz RIRYPCVISVYWLW-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN CC[C@@H](C#N)NCCOCC1CCC1 308734044 573779904 /nfs/dbraw/zinc/77/99/04/573779904.db2.gz KODMFKJSBWMXIZ-NSHDSACASA-N 0 0 196.294 1.695 10 30 ADEERN CC(C)N=Cc1cc(=O)[nH]c(=S)[nH]1 238109014 573779920 /nfs/dbraw/zinc/77/99/20/573779920.db2.gz NQZXGPMBMZLEKI-RUDMXATFSA-N 0 0 197.263 1.672 10 30 ADEERN O=C1C(Cl)=CC=C[C@H]2C[C@@H]12 238518107 573788556 /nfs/dbraw/zinc/78/85/56/573788556.db2.gz MEIPKOYSMCTGMT-NTSWFWBYSA-N 0 0 154.596 1.884 10 30 ADEERN CN1CCc2c(CCC=O)cccc21 258118599 573779946 /nfs/dbraw/zinc/77/99/46/573779946.db2.gz QHXXIUSKOROQRC-UHFFFAOYSA-N 0 0 189.258 1.810 10 30 ADEERN CC(C)C1=CC(=O)C(C)(C)C1=O 238106859 573779959 /nfs/dbraw/zinc/77/99/59/573779959.db2.gz VIJPVEYQKOSOPT-UHFFFAOYSA-N 0 0 166.220 1.747 10 30 ADEERN C[Si](C)(C)/N=C/c1ncc[nH]1 238512511 573779965 /nfs/dbraw/zinc/77/99/65/573779965.db2.gz IFCBWNXARHJIOF-UXBLZVDNSA-N 0 0 167.288 1.664 10 30 ADEERN O=CCCSc1ccncc1 87110487 573779990 /nfs/dbraw/zinc/77/99/90/573779990.db2.gz OHGPDLCJDJDHCJ-UHFFFAOYSA-N 0 0 167.233 1.763 10 30 ADEERN CC(=O)O[C@]12C=CC[C@@]1(C)C[C@@H]2C=O 238108955 573780024 /nfs/dbraw/zinc/78/00/24/573780024.db2.gz 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/nfs/dbraw/zinc/78/02/71/573780271.db2.gz LQLBIUYZVAEGKU-UHFFFAOYSA-N 0 0 182.248 1.482 10 30 ADEERN CC(C)C1=CCC[C@H](O)CC1=O 238108703 573780276 /nfs/dbraw/zinc/78/02/76/573780276.db2.gz VLSINFZELZSRHT-QMMMGPOBSA-N 0 0 168.236 1.683 10 30 ADEERN C=C(C)CC1=CC(=O)C=CC1=O 238106428 573780285 /nfs/dbraw/zinc/78/02/85/573780285.db2.gz ISEOMHCAYYELLQ-UHFFFAOYSA-N 0 0 162.188 1.587 10 30 ADEERN C=C(C)NC(=O)c1snnc1C 238108935 573780306 /nfs/dbraw/zinc/78/03/06/573780306.db2.gz BQSPHABXYKNBNI-UHFFFAOYSA-N 0 0 183.236 1.110 10 30 ADEERN C#C[C@](O)(c1ccnnc1)C(C)(C)C 238106793 573780315 /nfs/dbraw/zinc/78/03/15/573780315.db2.gz YCIMDIPAYJHSAM-NSHDSACASA-N 0 0 190.246 1.344 10 30 ADEERN C[Si](C)(C)C#CC(=O)CCCO 238513045 573780342 /nfs/dbraw/zinc/78/03/42/573780342.db2.gz XHJNEHZSRQTGGG-UHFFFAOYSA-N 0 0 184.311 1.209 10 30 ADEERN C[Si](C)(C)/C=C/[C@H]1O[C@@H]1C=O 238512473 573780366 /nfs/dbraw/zinc/78/03/66/573780366.db2.gz XIHQTOYXWMJJFC-IVZJMYDKSA-N 0 0 170.284 1.386 10 30 ADEERN 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/nfs/dbraw/zinc/80/53/79/573805379.db2.gz JRURVSZIDCQPNI-YRFGGMSTSA-N 0 0 126.155 1.283 10 30 ADEERN CCO[C@H]1CC(=NN)C1(CC)CC 308439387 573805549 /nfs/dbraw/zinc/80/55/49/573805549.db2.gz YFFQPJZYWGBLNI-VIFPVBQESA-N 0 0 184.283 1.916 10 30 ADEERN N#CCc1c(F)c(O)cc2c1OCO2 258133765 573805586 /nfs/dbraw/zinc/80/55/86/573805586.db2.gz RTVAHUUGZBBMCQ-UHFFFAOYSA-N 0 0 195.149 1.326 10 30 ADEERN N#Cc1cc2c(nc1NO)CCCC2 306184195 573805623 /nfs/dbraw/zinc/80/56/23/573805623.db2.gz CXGNWDYCOCMPMY-UHFFFAOYSA-N 0 0 189.218 1.633 10 30 ADEERN CC(=O)C[C@@H]1CC(=O)C=C(C)C1 238128137 573805658 /nfs/dbraw/zinc/80/56/58/573805658.db2.gz SBSDELVOVHWGRW-SECBINFHSA-N 0 0 166.220 1.891 10 30 ADEERN C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C)C[C@@H]12 238128479 573805684 /nfs/dbraw/zinc/80/56/84/573805684.db2.gz QAWVYFPWCFFLIN-QEYWKRMJSA-N 0 0 152.237 1.970 10 30 ADEERN C[C@]12CCC[C@@]1(C=O)CC[C@@H]2O 238516152 573805751 /nfs/dbraw/zinc/80/57/51/573805751.db2.gz VAYZSZNDTRTELZ-AEJSXWLSSA-N 0 0 168.236 1.517 10 30 ADEERN COC(=O)[C@]1(C)CCCC(C=O)=C1O 308443734 573809069 /nfs/dbraw/zinc/80/90/69/573809069.db2.gz IZUFPYQQSVXXRE-JYESYGNLSA-N 0 0 198.218 1.361 10 30 ADEERN C[C@@H](C#N)[S@@](=O)CC1CCCC1 84267368 573808585 /nfs/dbraw/zinc/80/85/85/573808585.db2.gz PKJBETMIJPMTHQ-QPUJVOFHSA-N 0 0 185.292 1.837 10 30 ADEERN OC[C@H](CS)C1CCSCC1 258138404 573808595 /nfs/dbraw/zinc/80/85/95/573808595.db2.gz MGEWLDZNEPTSDP-MRVPVSSYSA-N 0 0 192.349 1.668 10 30 ADEERN C=CCc1sc(CO)nc1C 238528588 573811043 /nfs/dbraw/zinc/81/10/43/573811043.db2.gz KTWOCPACTUDRRU-UHFFFAOYSA-N 0 0 169.249 1.672 10 30 ADEERN CN[C@@H](C=O)c1cccc(F)c1 222080329 573811044 /nfs/dbraw/zinc/81/10/44/573811044.db2.gz HBMUPHINBAMCCI-VIFPVBQESA-N 0 0 167.183 1.285 10 30 ADEERN CC#CCCNC(=O)/C=C/CCC 308443922 573809168 /nfs/dbraw/zinc/80/91/68/573809168.db2.gz AKAXPQXZMXKSPY-VQHVLOKHSA-N 0 0 179.263 1.872 10 30 ADEERN O=CC#C[C@@H]1CCCSC1 258138708 573809187 /nfs/dbraw/zinc/80/91/87/573809187.db2.gz JOKFUQRUXFLEDE-MRVPVSSYSA-N 0 0 154.234 1.332 10 30 ADEERN C[C@H](C#N)[S@](=O)CC1CCCC1 84267374 573808438 /nfs/dbraw/zinc/80/84/38/573808438.db2.gz PKJBETMIJPMTHQ-PELKAZGASA-N 0 0 185.292 1.837 10 30 ADEERN CC(C)=C1CC[C@H](CO)CC1=O 238122814 573808452 /nfs/dbraw/zinc/80/84/52/573808452.db2.gz KYBMEJGHSHWHKV-QMMMGPOBSA-N 0 0 168.236 1.684 10 30 ADEERN C=C[C@H]1C[C@H]2C[C@@H](C=O)O[C@@]2(C)C1 238529503 573808469 /nfs/dbraw/zinc/80/84/69/573808469.db2.gz BICQVQXKECHEEK-NAKRPEOUSA-N 0 0 180.247 1.945 10 30 ADEERN O=C[C@@H](F)C[C@@H]1CCSC1 258430300 573808481 /nfs/dbraw/zinc/80/84/81/573808481.db2.gz CUOHKDXHDNAZEY-BQBZGAKWSA-N 0 0 162.229 1.667 10 30 ADEERN Cn1ccnc1-c1ccccc1C#N 258138589 573808503 /nfs/dbraw/zinc/80/85/03/573808503.db2.gz SERCQLVDZYVECE-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN CC(C)c1nc(CC=O)co1 258137577 573808549 /nfs/dbraw/zinc/80/85/49/573808549.db2.gz PRLYUDRCHOJVFH-UHFFFAOYSA-N 0 0 153.181 1.539 10 30 ADEERN C[S@@](=O)[C@H]1CCC[C@@H]1C#N 84266581 573809225 /nfs/dbraw/zinc/80/92/25/573809225.db2.gz OTUVUXSKLTZSHW-FWWHASMVSA-N 0 0 157.238 1.057 10 30 ADEERN CC1=CC(=N)C(=O)C=C1 238529551 573808650 /nfs/dbraw/zinc/80/86/50/573808650.db2.gz MLJCVZXVXXKEGG-UHFFFAOYSA-N 0 0 121.139 1.091 10 30 ADEERN Cc1c(N)ncc(CC#N)c1C(F)F 238529208 573808704 /nfs/dbraw/zinc/80/87/04/573808704.db2.gz PAYULGXQHIJWHS-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN N#CCCS(=O)(=O)C1CCCC1 84254930 573808708 /nfs/dbraw/zinc/80/87/08/573808708.db2.gz JEOZGEFJQCJTHM-UHFFFAOYSA-N 0 0 187.264 1.257 10 30 ADEERN Cc1c(CC#N)ccnc1N 238529744 573808728 /nfs/dbraw/zinc/80/87/28/573808728.db2.gz KJVCIPRULQEQIF-UHFFFAOYSA-N 0 0 147.181 1.038 10 30 ADEERN C=C(CCO)CCCOC 258138562 573808758 /nfs/dbraw/zinc/80/87/58/573808758.db2.gz JMKOFIYGXMZYQA-UHFFFAOYSA-N 0 0 144.214 1.352 10 30 ADEERN CC[C@H](C)S(=O)(=O)CCC#N 84251653 573808765 /nfs/dbraw/zinc/80/87/65/573808765.db2.gz LZBCYEXOQGMWCR-ZETCQYMHSA-N 0 0 175.253 1.113 10 30 ADEERN C#CC[C@@H](O)CCC/C=C\C(=O)OC 308443629 573808775 /nfs/dbraw/zinc/80/87/75/573808775.db2.gz IUHFCTPRLKYUSE-ABRRARGCSA-N 0 0 196.246 1.270 10 30 ADEERN C#Cc1cncc(O)c1C 209747504 573808817 /nfs/dbraw/zinc/80/88/17/573808817.db2.gz UTMKCUNKHOVJRF-UHFFFAOYSA-N 0 0 133.150 1.077 10 30 ADEERN O=C[C@@H](F)C[C@H]1CCSC1 258430313 573808848 /nfs/dbraw/zinc/80/88/48/573808848.db2.gz CUOHKDXHDNAZEY-RQJHMYQMSA-N 0 0 162.229 1.667 10 30 ADEERN CCCn1cc(C(C)=CC(C)=O)nn1 715019893 573808869 /nfs/dbraw/zinc/80/88/69/573808869.db2.gz ICYPQTADPDMABT-VURMDHGXSA-N 0 0 193.250 1.680 10 30 ADEERN Cc1c(N)ncc(C(F)F)c1C#N 238528665 573808873 /nfs/dbraw/zinc/80/88/73/573808873.db2.gz NVKZBICQLFFTOX-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN Fc1cccc(CNCS)c1 258959811 573808876 /nfs/dbraw/zinc/80/88/76/573808876.db2.gz SRNLRBSJOZCKMH-UHFFFAOYSA-N 0 0 171.240 1.803 10 30 ADEERN C#Cc1nc(F)c(C)cc1N 209745480 573808907 /nfs/dbraw/zinc/80/89/07/573808907.db2.gz WWAYYVJSMFILOP-UHFFFAOYSA-N 0 0 150.156 1.093 10 30 ADEERN C=C(CC(=O)[O-])[C@H]1CC[N@@H+](C(C)C)C1 258136363 573808946 /nfs/dbraw/zinc/80/89/46/573808946.db2.gz JHNYVBGSLRTBCO-JTQLQIEISA-N 0 0 197.278 1.748 10 30 ADEERN C[C@@H](C#N)[S@](=O)CC1CCCC1 84267372 573809231 /nfs/dbraw/zinc/80/92/31/573809231.db2.gz PKJBETMIJPMTHQ-UFBFGSQYSA-N 0 0 185.292 1.837 10 30 ADEERN C[C@@H](C#N)[S@@](=O)c1ccc(F)cc1 84258631 573809030 /nfs/dbraw/zinc/80/90/30/573809030.db2.gz ZYZXYKLGRPJMNN-CPFSXVBKSA-N 0 0 197.234 1.845 10 30 ADEERN C=C[C@@H]1C[C@@]2(C)C=C[C@@H]1C(=O)[C@@H]2O 238529539 573809032 /nfs/dbraw/zinc/80/90/32/573809032.db2.gz XLCLNAVKJXAJGS-YKDSUIRESA-N 0 0 178.231 1.315 10 30 ADEERN C=C[C@H]1C[C@@]12NC(=O)c1ccccc12 238123270 573811045 /nfs/dbraw/zinc/81/10/45/573811045.db2.gz LGHYWLWCCUGHQC-QPUJVOFHSA-N 0 0 185.226 1.831 10 30 ADEERN Cc1cc(F)cc([C@H](N)CC#N)c1N 238529241 573811185 /nfs/dbraw/zinc/81/11/85/573811185.db2.gz NOOSQQYSJRAMRB-SECBINFHSA-N 0 0 193.225 1.630 10 30 ADEERN OCC#CC[C@@H]1CCCS1 258138530 573811248 /nfs/dbraw/zinc/81/12/48/573811248.db2.gz JLYUBIFTBJWLCV-MRVPVSSYSA-N 0 0 156.250 1.268 10 30 ADEERN CCC[S@@](=O)[C@H](C)CC#N 84262301 573811029 /nfs/dbraw/zinc/81/10/29/573811029.db2.gz FPKKSZDVRCRDRW-XCBNKYQSSA-N 0 0 159.254 1.447 10 30 ADEERN Cc1ccc(O)c(C[C@@H]2CO2)c1 238528458 573811293 /nfs/dbraw/zinc/81/12/93/573811293.db2.gz HDXNWQLJALMCDP-SECBINFHSA-N 0 0 164.204 1.642 10 30 ADEERN CN(c1cc(C#N)ncn1)C(C)(C)C 258935003 573811073 /nfs/dbraw/zinc/81/10/73/573811073.db2.gz XUPFXUONNLCUOQ-UHFFFAOYSA-N 0 0 190.250 1.583 10 30 ADEERN C=C[C@H]1CCO[C@H]1CCC=O 238121821 573811089 /nfs/dbraw/zinc/81/10/89/573811089.db2.gz MATQFPAIENMKQT-IUCAKERBSA-N 0 0 154.209 1.557 10 30 ADEERN C#Cc1nccc([N+](=O)[O-])c1C 209743484 573811102 /nfs/dbraw/zinc/81/11/02/573811102.db2.gz FEMQBFKKXUBPQJ-UHFFFAOYSA-N 0 0 162.148 1.280 10 30 ADEERN COc1c(C#N)ccc2c1OCCO2 258138402 573811116 /nfs/dbraw/zinc/81/11/16/573811116.db2.gz SBPHNGYOHABNBU-UHFFFAOYSA-N 0 0 191.186 1.338 10 30 ADEERN Cn1cnc2cc([C@H](N)C#N)ccc21 238529142 573811152 /nfs/dbraw/zinc/81/11/52/573811152.db2.gz NFTALAAOOUNJCU-MRVPVSSYSA-N 0 0 186.218 1.097 10 30 ADEERN N#C[C@@H](NC[C@@H]1CCCO1)C1CC1 41047380 573811157 /nfs/dbraw/zinc/81/11/57/573811157.db2.gz VAPAKVLXLJDJHN-VHSXEESVSA-N 0 0 180.251 1.057 10 30 ADEERN Cc1cccc([S@](=O)CC#N)c1 84266639 573811167 /nfs/dbraw/zinc/81/11/67/573811167.db2.gz HFBGMVWVYOMRMK-LBPRGKRZSA-N 0 0 179.244 1.626 10 30 ADEERN CC(C)=C1CC[C@H](O)C=CC1=O 238122874 573811300 /nfs/dbraw/zinc/81/13/00/573811300.db2.gz PJGLAARNSMGCOQ-QMMMGPOBSA-N 0 0 166.220 1.603 10 30 ADEERN N#Cc1c(C(F)F)ccnc1[N+](=O)[O-] 238528610 573811318 /nfs/dbraw/zinc/81/13/18/573811318.db2.gz JMINBGRQJGASQW-UHFFFAOYSA-N 0 0 199.116 1.799 10 30 ADEERN C#CCCC(=O)N(C)[C@@H]1CCSC1 308443929 573811350 /nfs/dbraw/zinc/81/13/50/573811350.db2.gz AKLXIFXPLUYZAJ-SECBINFHSA-N 0 0 197.303 1.364 10 30 ADEERN Cn1cnc2cc([C@@H](N)C#N)ccc21 238529082 573811413 /nfs/dbraw/zinc/81/14/13/573811413.db2.gz NFTALAAOOUNJCU-QMMMGPOBSA-N 0 0 186.218 1.097 10 30 ADEERN CC(=O)c1c(C#N)ccc(C)c1O 238123705 573811446 /nfs/dbraw/zinc/81/14/46/573811446.db2.gz STOGTOAFDZASIB-UHFFFAOYSA-N 0 0 175.187 1.775 10 30 ADEERN CC(C)=C1C[C@@H](C(C)(C)O)C1=O 238123583 573811484 /nfs/dbraw/zinc/81/14/84/573811484.db2.gz MIQTXLCJUNKTKO-MRVPVSSYSA-N 0 0 168.236 1.683 10 30 ADEERN C=C[C@H]1CCCCN1CC=O 238121382 573811503 /nfs/dbraw/zinc/81/15/03/573811503.db2.gz GSTANXLPIWVVPN-VIFPVBQESA-N 0 0 153.225 1.226 10 30 ADEERN O=C[C@]1(O)CCCc2ccc(F)cc21 257882555 573811585 /nfs/dbraw/zinc/81/15/85/573811585.db2.gz VTACOEYFGMDHGJ-LLVKDONJSA-N 0 0 194.205 1.549 10 30 ADEERN C/C(=N\CCO)C(=O)c1ccccc1 308443714 573811618 /nfs/dbraw/zinc/81/16/18/573811618.db2.gz IURZVXRHNIBXTJ-FMIVXFBMSA-N 0 0 191.230 1.323 10 30 ADEERN C=CC[C@@H]1CC[C@]2(C)O[C@@H]2C1=O 238522458 573813029 /nfs/dbraw/zinc/81/30/29/573813029.db2.gz RDQBNXRPMYIOMG-QNSHHTMESA-N 0 0 166.220 1.699 10 30 ADEERN N#Cc1csc(-c2cnco2)n1 259572311 573813681 /nfs/dbraw/zinc/81/36/81/573813681.db2.gz DJEZWAHMNIRWAS-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN CN1Cc2cc(C#N)c(F)nc2C1 259572342 573813698 /nfs/dbraw/zinc/81/36/98/573813698.db2.gz DJRKRHOSVOYKGA-UHFFFAOYSA-N 0 0 177.182 1.038 10 30 ADEERN C[C@H](C#N)N(C)Cc1cccc(O)c1 87178048 573812537 /nfs/dbraw/zinc/81/25/37/573812537.db2.gz CIGAGFNHJRHNCW-SECBINFHSA-N 0 0 190.246 1.736 10 30 ADEERN CC(C)CC(=O)O[C@H](C)C#C[C@H](C)O 238123863 573812539 /nfs/dbraw/zinc/81/25/39/573812539.db2.gz ZVRVBBURAAIAHO-VHSXEESVSA-N 0 0 198.262 1.348 10 30 ADEERN N#Cc1ccc(Cl)c2c1OCCO2 258140809 573812588 /nfs/dbraw/zinc/81/25/88/573812588.db2.gz SIKJLGXSUIWHBP-UHFFFAOYSA-N 0 0 195.605 1.983 10 30 ADEERN C=C[C@H]1C[C@@]12CCCC(=O)N2 238123206 573812591 /nfs/dbraw/zinc/81/25/91/573812591.db2.gz RDYLQDJTICZNMT-CBAPKCEASA-N 0 0 151.209 1.231 10 30 ADEERN O=CCc1coc([C@@H]2CCCS2)n1 257881166 573812592 /nfs/dbraw/zinc/81/25/92/573812592.db2.gz AHCRICAQTXKGSC-QMMMGPOBSA-N 0 0 197.259 1.984 10 30 ADEERN COC(=O)C#CC[C@@H]1CCCS1 258144795 573812627 /nfs/dbraw/zinc/81/26/27/573812627.db2.gz KAMHDYNGUGOGNT-MRVPVSSYSA-N 0 0 184.260 1.449 10 30 ADEERN C=C[C@@H]1C[C@@H]2CCC[C@H](C1)NC2=O 238123809 573812655 /nfs/dbraw/zinc/81/26/55/573812655.db2.gz SQPKULMCVNXOII-KXUCPTDWSA-N 0 0 179.263 1.867 10 30 ADEERN CCC(=O)NC1CCC(C#N)CC1 259199625 573812729 /nfs/dbraw/zinc/81/27/29/573812729.db2.gz PQQLCCJXTWGIIU-UHFFFAOYSA-N 0 0 180.251 1.595 10 30 ADEERN CC[C@@H](C#N)c1nccc(C)n1 259198686 573812735 /nfs/dbraw/zinc/81/27/35/573812735.db2.gz WFEOOYJLRLKVTK-QMMMGPOBSA-N 0 0 161.208 1.802 10 30 ADEERN N#C[C@H](CN1CC[C@@H](F)C1)C1CCC1 689823755 573812757 /nfs/dbraw/zinc/81/27/57/573812757.db2.gz APORLJYBGJENTB-GHMZBOCLSA-N 0 0 196.269 1.970 10 30 ADEERN N#CC1(SC2CCCC2)COC1 259198400 573812760 /nfs/dbraw/zinc/81/27/60/573812760.db2.gz KHEJXCCLQWXCON-UHFFFAOYSA-N 0 0 183.276 1.955 10 30 ADEERN CC(=O)C[C@]1(C=O)C[C@H]2CC[C@@H]1C2 238134138 573813713 /nfs/dbraw/zinc/81/37/13/573813713.db2.gz ICNVKMSSJQPGKG-HBNTYKKESA-N 0 0 180.247 1.971 10 30 ADEERN Cc1nn(C)c(CC#N)c1Cl 84270929 573812875 /nfs/dbraw/zinc/81/28/75/573812875.db2.gz MLFVDIGAGYMBAU-UHFFFAOYSA-N 0 0 169.615 1.448 10 30 ADEERN N#CCOC(=O)CSC1CCCC1 393591639 573812888 /nfs/dbraw/zinc/81/28/88/573812888.db2.gz SNLVXRFYVHBYTP-UHFFFAOYSA-N 0 0 199.275 1.729 10 30 ADEERN C=C(C(=O)[O-])[C@H]1CC[N@@H+](C(C)C)C1 258140804 573812993 /nfs/dbraw/zinc/81/29/93/573812993.db2.gz JRSHLBGGFIRADK-VIFPVBQESA-N 0 0 183.251 1.358 10 30 ADEERN Cc1cc2c(o1)CC[C@H](C#N)C2=O 223544737 573813042 /nfs/dbraw/zinc/81/30/42/573813042.db2.gz QXXOGGBAMYZWKQ-SSDOTTSWSA-N 0 0 175.187 1.857 10 30 ADEERN CC(C)=C1C[C@H](C(C)(C)O)C1=O 238124254 573813722 /nfs/dbraw/zinc/81/37/22/573813722.db2.gz MIQTXLCJUNKTKO-QMMMGPOBSA-N 0 0 168.236 1.683 10 30 ADEERN C[C@](F)(C=O)c1ccc(O)cc1 258435339 573813078 /nfs/dbraw/zinc/81/30/78/573813078.db2.gz DJCIUVJBWFQAIS-VIFPVBQESA-N 0 0 168.167 1.776 10 30 ADEERN N#C[C@@H](NCC(F)(F)F)C1CC1 41047455 573813121 /nfs/dbraw/zinc/81/31/21/573813121.db2.gz HIOMRTXFGUQNNS-ZCFIWIBFSA-N 0 0 178.157 1.440 10 30 ADEERN COCCCC=NNC[C@H]1C[C@@H]1C 308444312 573813151 /nfs/dbraw/zinc/81/31/51/573813151.db2.gz AOERIAPXTFLNJR-VHSXEESVSA-N 0 0 184.283 1.644 10 30 ADEERN CC(C)(C)C(=O)/C=C1/CC[C@@H](CO)O1 238133272 573813182 /nfs/dbraw/zinc/81/31/82/573813182.db2.gz MZPHFUCNJFXCSN-XZLDQRQTSA-N 0 0 198.262 1.657 10 30 ADEERN C=C[C@H]([NH3+])c1c(C)cccc1N 238530443 573813227 /nfs/dbraw/zinc/81/32/27/573813227.db2.gz MTCRMXOYXYFUGQ-QMMMGPOBSA-N 0 0 162.236 1.763 10 30 ADEERN C#CCONC(=O)C[C@@H]1C=CCC1 308444033 573813233 /nfs/dbraw/zinc/81/32/33/573813233.db2.gz AMIYDDPYFDYRAP-SECBINFHSA-N 0 0 179.219 1.024 10 30 ADEERN C#C[C@](C)(NC(C)=O)c1ccccc1 238132494 573813730 /nfs/dbraw/zinc/81/37/30/573813730.db2.gz KHNYJVRXVLDXOV-LBPRGKRZSA-N 0 0 187.242 1.671 10 30 ADEERN N#C[C@@H](CN1CC[C@H](F)C1)C1CCC1 689823765 573813371 /nfs/dbraw/zinc/81/33/71/573813371.db2.gz APORLJYBGJENTB-QWRGUYRKSA-N 0 0 196.269 1.970 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccc(O)cc1 87178051 573813395 /nfs/dbraw/zinc/81/33/95/573813395.db2.gz WSEWNVKXXWTOHR-VIFPVBQESA-N 0 0 190.246 1.736 10 30 ADEERN CCCn1cnc(CC)c1CC#N 259572370 573813418 /nfs/dbraw/zinc/81/34/18/573813418.db2.gz DKFYOXGVAHROHQ-UHFFFAOYSA-N 0 0 177.251 1.922 10 30 ADEERN C=C[C@H]1NC(=O)O[C@@H]1C=C1CCC1 238124235 573813745 /nfs/dbraw/zinc/81/37/45/573813745.db2.gz PDEQIWJBNSZWEY-RKDXNWHRSA-N 0 0 179.219 1.760 10 30 ADEERN COC(=O)C[C@H](C)[C@@H](C)CC=O 238354932 573813519 /nfs/dbraw/zinc/81/35/19/573813519.db2.gz MMAAKKWENFNACW-YUMQZZPRSA-N 0 0 172.224 1.411 10 30 ADEERN Cc1nc(C[C@H](C#N)CO)cs1 84276043 573813568 /nfs/dbraw/zinc/81/35/68/573813568.db2.gz ROJZHHAOUAIAIN-SSDOTTSWSA-N 0 0 182.248 1.126 10 30 ADEERN N#C[C@H](NC[C@@H]1CCCO1)C1CC1 41047378 573813603 /nfs/dbraw/zinc/81/36/03/573813603.db2.gz VAPAKVLXLJDJHN-UWVGGRQHSA-N 0 0 180.251 1.057 10 30 ADEERN Cc1ccc([C@@H]2CO2)cc1O 238522817 573813613 /nfs/dbraw/zinc/81/36/13/573813613.db2.gz LFWSRTPIOJGEFE-VIFPVBQESA-N 0 0 150.177 1.772 10 30 ADEERN C#C[C@H](CCO)C(C)(C)C 238131690 573814667 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/nfs/dbraw/zinc/81/62/98/573816298.db2.gz XTZGKNWJPPLVSI-SSDOTTSWSA-N 0 0 156.225 1.539 10 30 ADEERN CC(C)=CC(=O)CC#N 238134120 573816319 /nfs/dbraw/zinc/81/63/19/573816319.db2.gz MQEGPKJWUXFOPS-UHFFFAOYSA-N 0 0 123.155 1.435 10 30 ADEERN O=CC(F)(F)[C@@H]1CCCS1 258433745 573816371 /nfs/dbraw/zinc/81/63/71/573816371.db2.gz DDHGLXRYTHLFKI-YFKPBYRVSA-N 0 0 166.192 1.716 10 30 ADEERN Cc1ncc(-c2ncc(C#N)o2)o1 259572322 573816421 /nfs/dbraw/zinc/81/64/21/573816421.db2.gz DJLKXEGFNGACKF-UHFFFAOYSA-N 0 0 175.147 1.510 10 30 ADEERN N#C[C@H](CN1CC[C@H](F)C1)C1CCC1 689823759 573817344 /nfs/dbraw/zinc/81/73/44/573817344.db2.gz APORLJYBGJENTB-MNOVXSKESA-N 0 0 196.269 1.970 10 30 ADEERN CC(=O)OC1(C#CCO)CCCCC1 238134251 573816437 /nfs/dbraw/zinc/81/64/37/573816437.db2.gz USTGMDBOANXLCV-UHFFFAOYSA-N 0 0 196.246 1.248 10 30 ADEERN CC(C)CC1=CC(=CO)C(=O)O1 238132404 573816552 /nfs/dbraw/zinc/81/65/52/573816552.db2.gz GRIZVLACIMMJQG-SSDOTTSWSA-N 0 0 168.192 1.288 10 30 ADEERN N#C[C@@H]1CCCC[C@@H]1NC1COC1 87195216 573816567 /nfs/dbraw/zinc/81/65/67/573816567.db2.gz BNYNIHLNEBQAFP-WPRPVWTQSA-N 0 0 180.251 1.057 10 30 ADEERN CC(C)[C@@H](C#N)NCC(F)(F)F 41049511 573816601 /nfs/dbraw/zinc/81/66/01/573816601.db2.gz MVZUYFMURNLNNO-ZCFIWIBFSA-N 0 0 180.173 1.686 10 30 ADEERN CCn1nc(C)c(Cl)c1CC#N 84278559 573816607 /nfs/dbraw/zinc/81/66/07/573816607.db2.gz BXAYYBUHEJBMET-UHFFFAOYSA-N 0 0 183.642 1.931 10 30 ADEERN C=C(C)[C@@H]1CC[C@@H](O)O1 238124199 573816608 /nfs/dbraw/zinc/81/66/08/573816608.db2.gz GXBHZCZYTVCZFM-BQBZGAKWSA-N 0 0 128.171 1.060 10 30 ADEERN O=CCc1coc([C@H]2CCCS2)n1 257881164 573816611 /nfs/dbraw/zinc/81/66/11/573816611.db2.gz AHCRICAQTXKGSC-MRVPVSSYSA-N 0 0 197.259 1.984 10 30 ADEERN Cc1ccc2c(N)ncnc2c1C#N 238522519 573816615 /nfs/dbraw/zinc/81/66/15/573816615.db2.gz AXBOPEKZYSKVPL-UHFFFAOYSA-N 0 0 184.202 1.392 10 30 ADEERN Cc1c(C#N)cccc1[C@H](N)CC#N 238521976 573816623 /nfs/dbraw/zinc/81/66/23/573816623.db2.gz KEMVPTDWRQWZKG-LLVKDONJSA-N 0 0 185.230 1.780 10 30 ADEERN O[C@@H](CCS)c1cccnc1 259199618 573816694 /nfs/dbraw/zinc/81/66/94/573816694.db2.gz QERPXFPOVXIQPC-QMMMGPOBSA-N 0 0 169.249 1.435 10 30 ADEERN O=CC(F)(F)[C@H]1CCCS1 258433744 573816723 /nfs/dbraw/zinc/81/67/23/573816723.db2.gz DDHGLXRYTHLFKI-RXMQYKEDSA-N 0 0 166.192 1.716 10 30 ADEERN CCC[C@H](C#N)OC(=O)[C@H]1C[C@H]1C 308443961 573816758 /nfs/dbraw/zinc/81/67/58/573816758.db2.gz ALCOYUYTSDVXRZ-HLTSFMKQSA-N 0 0 181.235 1.878 10 30 ADEERN Cc1ccc([C@@H]2CO2)c(O)c1 238522787 573816849 /nfs/dbraw/zinc/81/68/49/573816849.db2.gz FYKDZZUKZNRSHU-VIFPVBQESA-N 0 0 150.177 1.772 10 30 ADEERN C=CCc1ccc(O)c(C(=O)OC)c1 238355122 573816958 /nfs/dbraw/zinc/81/69/58/573816958.db2.gz LYTIKQHZANUYMW-UHFFFAOYSA-N 0 0 192.214 1.907 10 30 ADEERN CC(C)[C@@H](C#N)NC[C@H]1CCCO1 41049489 573816983 /nfs/dbraw/zinc/81/69/83/573816983.db2.gz VYFSMELNUSEGJO-NXEZZACHSA-N 0 0 182.267 1.303 10 30 ADEERN Cc1cccc(C[C@@H](C#N)C(N)=O)c1 238522083 573816995 /nfs/dbraw/zinc/81/69/95/573816995.db2.gz VQOHSIBRRSMLDY-JTQLQIEISA-N 0 0 188.230 1.163 10 30 ADEERN Cc1cnc(N)c(CC#N)c1 238530392 573817040 /nfs/dbraw/zinc/81/70/40/573817040.db2.gz HFZGNYRUFYTPRY-UHFFFAOYSA-N 0 0 147.181 1.038 10 30 ADEERN CC(C)[C@H](C#N)NCC(F)(F)F 41049512 573817088 /nfs/dbraw/zinc/81/70/88/573817088.db2.gz MVZUYFMURNLNNO-LURJTMIESA-N 0 0 180.173 1.686 10 30 ADEERN COCc1c(C#N)ccc2c1OCO2 258147823 573817099 /nfs/dbraw/zinc/81/70/99/573817099.db2.gz TVEMJHPIAJVXKS-UHFFFAOYSA-N 0 0 191.186 1.433 10 30 ADEERN C=C[C@@H](CO)Nc1ccc(C)cc1 238522188 573817157 /nfs/dbraw/zinc/81/71/57/573817157.db2.gz JGKZNPRLKLBRIB-JTQLQIEISA-N 0 0 177.247 1.954 10 30 ADEERN N#C[C@@H]1CCCC[C@H]1NC1COC1 87195217 573817163 /nfs/dbraw/zinc/81/71/63/573817163.db2.gz BNYNIHLNEBQAFP-WCBMZHEXSA-N 0 0 180.251 1.057 10 30 ADEERN Cc1nn(C)c(CCC=O)c1Cl 84276004 573817209 /nfs/dbraw/zinc/81/72/09/573817209.db2.gz RFLPAIWSUCHAGE-UHFFFAOYSA-N 0 0 186.642 1.513 10 30 ADEERN CC(=O)C[C@]1(C#N)CCCCC1=O 238133383 573817220 /nfs/dbraw/zinc/81/72/20/573817220.db2.gz XWVHFVUWLNJNCC-JTQLQIEISA-N 0 0 179.219 1.619 10 30 ADEERN CC[C@H](O)CCCC=O 79373699 573817227 /nfs/dbraw/zinc/81/72/27/573817227.db2.gz UKFNNBXGHVJQMJ-ZETCQYMHSA-N 0 0 130.187 1.127 10 30 ADEERN CN(CC1(C#N)CC1)c1ccccn1 258963258 573818831 /nfs/dbraw/zinc/81/88/31/573818831.db2.gz RYFMPFFCXPDIJL-UHFFFAOYSA-N 0 0 187.246 1.822 10 30 ADEERN C#CCCC(=O)N(C)[C@H]1CCSC1 308443930 573817228 /nfs/dbraw/zinc/81/72/28/573817228.db2.gz AKLXIFXPLUYZAJ-VIFPVBQESA-N 0 0 197.303 1.364 10 30 ADEERN Cc1nc(CCCC=O)cs1 84276558 573817259 /nfs/dbraw/zinc/81/72/59/573817259.db2.gz MIRUGDZKKJZTHZ-UHFFFAOYSA-N 0 0 169.249 1.973 10 30 ADEERN Cc1nc(Cl)c(C)c(C#N)n1 238530422 573817263 /nfs/dbraw/zinc/81/72/63/573817263.db2.gz DMXFXOVYXAZOKA-UHFFFAOYSA-N 0 0 167.599 1.619 10 30 ADEERN C=C(C)[C@@]1(C)C[C@@H]1NC(N)=O 238134293 573817264 /nfs/dbraw/zinc/81/72/64/573817264.db2.gz FPHCIXHEXUAVNL-POYBYMJQSA-N 0 0 154.213 1.009 10 30 ADEERN CC(=O)C[C@]1(C#N)C[C@@H]2C[C@@H]2C1=O 238134847 573820480 /nfs/dbraw/zinc/82/04/80/573820480.db2.gz ACUVXLJZENFWJE-OYNCUSHFSA-N 0 0 177.203 1.084 10 30 ADEERN N#Cc1cc2[nH]c[nH+]c2cc1[S-] 306930054 573817315 /nfs/dbraw/zinc/81/73/15/573817315.db2.gz BJDYDCDLGMZPCJ-UHFFFAOYSA-N 0 0 175.216 1.723 10 30 ADEERN COCCCC=NNC[C@@H]1C[C@H]1C 308444313 573817384 /nfs/dbraw/zinc/81/73/84/573817384.db2.gz AOERIAPXTFLNJR-ZJUUUORDSA-N 0 0 184.283 1.644 10 30 ADEERN CC(=NN)c1cccc(C#N)c1 388480578 573817407 /nfs/dbraw/zinc/81/74/07/573817407.db2.gz UMENWABCPJJZHU-UHFFFAOYSA-N 0 0 159.192 1.241 10 30 ADEERN Cc1ccc(-c2noc(CC=O)n2)o1 258146659 573817429 /nfs/dbraw/zinc/81/74/29/573817429.db2.gz VVIKSMWVINZFAC-UHFFFAOYSA-N 0 0 192.174 1.379 10 30 ADEERN Cc1cc(N2CCC[C@H]2CC#N)no1 259622623 573818839 /nfs/dbraw/zinc/81/88/39/573818839.db2.gz HIPSBMGLTPRKMN-VIFPVBQESA-N 0 0 191.234 1.866 10 30 ADEERN CSc1cc(NN)ccc1C#N 306921863 573817566 /nfs/dbraw/zinc/81/75/66/573817566.db2.gz SFZGFDMRFPKQLJ-UHFFFAOYSA-N 0 0 179.248 1.566 10 30 ADEERN COCC=Nc1ccccc1CO 393591765 573817588 /nfs/dbraw/zinc/81/75/88/573817588.db2.gz SQWYYEKCRKOZLC-UHFFFAOYSA-N 0 0 179.219 1.528 10 30 ADEERN C#CC[N@H+](CC(=O)[O-])[C@H](C)C1CCC1 393591785 573817630 /nfs/dbraw/zinc/81/76/30/573817630.db2.gz ZIIDCSGZIYOWHT-SECBINFHSA-N 0 0 195.262 1.195 10 30 ADEERN CC[C@H]1NC(=O)CC[C@@H]1CC#N 259622510 573817647 /nfs/dbraw/zinc/81/76/47/573817647.db2.gz HXBPVFPOYVBFCW-HTQZYQBOSA-N 0 0 166.224 1.205 10 30 ADEERN CCn1oc(=O)c2ccc(C#N)cc21 257883523 573817712 /nfs/dbraw/zinc/81/77/12/573817712.db2.gz VXKGWGBKOQVHGE-UHFFFAOYSA-N 0 0 188.186 1.486 10 30 ADEERN COc1ccc([C@H](F)C=O)cc1OC 257885381 573817816 /nfs/dbraw/zinc/81/78/16/573817816.db2.gz WEUNOURBIJRPOE-MRVPVSSYSA-N 0 0 198.193 1.913 10 30 ADEERN C=C1CC(=O)C=C1C 197832761 573817826 /nfs/dbraw/zinc/81/78/26/573817826.db2.gz PCHNTLAOCJZTAZ-UHFFFAOYSA-N 0 0 108.140 1.462 10 30 ADEERN O=CC#CC1CCCC1 258146538 573817862 /nfs/dbraw/zinc/81/78/62/573817862.db2.gz KBSAMXFKIOCJIP-UHFFFAOYSA-N 0 0 122.167 1.379 10 30 ADEERN C=CC#CCCNC(=O)C=C(C)C 238135696 573817886 /nfs/dbraw/zinc/81/78/86/573817886.db2.gz MONGKMVKSNJKHX-UHFFFAOYSA-N 0 0 177.247 1.648 10 30 ADEERN N#C[C@H]1CCCCC[C@@H]1NC1COC1 87195192 573817928 /nfs/dbraw/zinc/81/79/28/573817928.db2.gz XBSKTOIPPIYILF-KOLCDFICSA-N 0 0 194.278 1.447 10 30 ADEERN C=CC[C@@H](C)[N@H+](CC)CC(=O)[O-] 715020471 573817953 /nfs/dbraw/zinc/81/79/53/573817953.db2.gz DDWVDYRSIOBWDY-MRVPVSSYSA-N 0 0 171.240 1.358 10 30 ADEERN N#Cc1oc(Cc2cocn2)cc1N 259622715 573818019 /nfs/dbraw/zinc/81/80/19/573818019.db2.gz GWUSTKVJSMYYGV-UHFFFAOYSA-N 0 0 189.174 1.312 10 30 ADEERN N#Cc1[nH]ccc(=O)c1OC(F)F 306923358 573818054 /nfs/dbraw/zinc/81/80/54/573818054.db2.gz ZRYSJCYVNBJQML-UHFFFAOYSA-N 0 0 186.117 1.260 10 30 ADEERN Cc1csc([C@@H](C#N)CN)n1 259622735 573818056 /nfs/dbraw/zinc/81/80/56/573818056.db2.gz HXTRBBIBJTYKNH-ZCFIWIBFSA-N 0 0 167.237 1.017 10 30 ADEERN Cc1cccc(C[C@H](C#N)C(N)=O)c1 238523053 573818480 /nfs/dbraw/zinc/81/84/80/573818480.db2.gz VQOHSIBRRSMLDY-SNVBAGLBSA-N 0 0 188.230 1.163 10 30 ADEERN N#CCc1ccc2nc(N)cnc2c1 258148077 573818482 /nfs/dbraw/zinc/81/84/82/573818482.db2.gz TYDAGXIGASFBGC-UHFFFAOYSA-N 0 0 184.202 1.278 10 30 ADEERN CC(C)Nc1ncc(C#N)cc1C#N 306924063 573818120 /nfs/dbraw/zinc/81/81/20/573818120.db2.gz HZZALJLPLRPURJ-UHFFFAOYSA-N 0 0 186.218 1.645 10 30 ADEERN O=CCNC(=O)Nc1ccccc1F 258146799 573818164 /nfs/dbraw/zinc/81/81/64/573818164.db2.gz MSUUTJSIENROPT-UHFFFAOYSA-N 0 0 196.181 1.146 10 30 ADEERN CC(C)=CC(=O)[C@@H]1OC1(C)C 238136914 573818305 /nfs/dbraw/zinc/81/83/05/573818305.db2.gz VEUVIICAEJUNFV-QMMMGPOBSA-N 0 0 154.209 1.699 10 30 ADEERN Cc1nc([C@H]2CC[C@H](C#N)N2)oc1C 259622567 573818330 /nfs/dbraw/zinc/81/83/30/573818330.db2.gz HIFYDCPQCQQNOD-RKDXNWHRSA-N 0 0 191.234 1.608 10 30 ADEERN N#C[C@H]1CCCC[C@@H]1NC1COC1 87195218 573818346 /nfs/dbraw/zinc/81/83/46/573818346.db2.gz BNYNIHLNEBQAFP-SCZZXKLOSA-N 0 0 180.251 1.057 10 30 ADEERN CC1(C)C[C@]1(C)C#N 258965702 573818358 /nfs/dbraw/zinc/81/83/58/573818358.db2.gz HKJAHEBAVPXPPW-SSDOTTSWSA-N 0 0 109.172 1.946 10 30 ADEERN CC1=C(N2CCCC2)C(=O)C[C@H]1C 100783311 573822206 /nfs/dbraw/zinc/82/22/06/573822206.db2.gz ASHYMNYOWDHCGV-MRVPVSSYSA-N 0 0 179.263 1.965 10 30 endogenous,in-man ADEERN N#Cc1[nH]c(=S)ccc1F 306930184 573818397 /nfs/dbraw/zinc/81/83/97/573818397.db2.gz BTMRXEARMXUZIS-UHFFFAOYSA-N 0 0 154.169 1.381 10 30 ADEERN C[C@H](F)CCNc1n[nH]cc1C#N 306926387 573818417 /nfs/dbraw/zinc/81/84/17/573818417.db2.gz PVZMNQZPMAIOCN-LURJTMIESA-N 0 0 182.202 1.441 10 30 ADEERN CCCC[C@@H](C#N)NC[C@H]1CCCO1 41053252 573818430 /nfs/dbraw/zinc/81/84/30/573818430.db2.gz BEYLYBYRTVBLMS-WDEREUQCSA-N 0 0 196.294 1.837 10 30 ADEERN N#Cc1cc(=S)cc(F)[n-]1 306929451 573818432 /nfs/dbraw/zinc/81/84/32/573818432.db2.gz AVGOXMBJTMMXPS-UHFFFAOYSA-N 0 0 154.169 1.381 10 30 ADEERN COCc1ccc(C#N)cn1 84308943 573818545 /nfs/dbraw/zinc/81/85/45/573818545.db2.gz FJILNTUQQODQCM-UHFFFAOYSA-N 0 0 148.165 1.100 10 30 ADEERN COc1cccc2c1C[C@@H](C=O)O2 258146882 573818577 /nfs/dbraw/zinc/81/85/77/573818577.db2.gz LDFDPVFORIXIJQ-ZETCQYMHSA-N 0 0 178.187 1.198 10 30 ADEERN Cc1noc(C#N)c1-c1cncs1 259572703 573818591 /nfs/dbraw/zinc/81/85/91/573818591.db2.gz YBULLUKUFLBWBQ-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN COCc1nc(C2(C#N)CCC2)c[nH]1 259622771 573818593 /nfs/dbraw/zinc/81/85/93/573818593.db2.gz HKNAWXNNTRGJLQ-UHFFFAOYSA-N 0 0 191.234 1.501 10 30 ADEERN O=CCN1CCCc2ccccc2C1 108991455 573818628 /nfs/dbraw/zinc/81/86/28/573818628.db2.gz GFUJBTUMSMKASQ-UHFFFAOYSA-N 0 0 189.258 1.634 10 30 ADEERN Cc1cc(C=NN)ccc1C#N 388479273 573818730 /nfs/dbraw/zinc/81/87/30/573818730.db2.gz TUTITWSQQQASQV-UHFFFAOYSA-N 0 0 159.192 1.159 10 30 ADEERN CC[C@H](C)[C@H](C#N)NC[C@@H]1CCCO1 41050076 573818748 /nfs/dbraw/zinc/81/87/48/573818748.db2.gz JSSIGGCLXFTMKG-DCAQKATOSA-N 0 0 196.294 1.693 10 30 ADEERN C[C@H]1Cc2cccc(CC=O)c2N1C 258148305 573818769 /nfs/dbraw/zinc/81/87/69/573818769.db2.gz QUWWAZQFMWXLSN-VIFPVBQESA-N 0 0 189.258 1.809 10 30 ADEERN C=CC[C@H](C)[NH2+]C1(C(=O)[O-])CC1 715021450 573823935 /nfs/dbraw/zinc/82/39/35/573823935.db2.gz GCQBOCSRPZOJKW-ZETCQYMHSA-N 0 0 169.224 1.158 10 30 ADEERN C=C=C[C@@H](CO)C(=C)C 238138467 573820458 /nfs/dbraw/zinc/82/04/58/573820458.db2.gz FVEQYGAXIAYHHH-QMMMGPOBSA-N 0 0 124.183 1.512 10 30 ADEERN CO[C@@H](C=O)Cc1ccc(O)cc1 257883354 573819663 /nfs/dbraw/zinc/81/96/63/573819663.db2.gz MKTFDCLGDQDJIM-SNVBAGLBSA-N 0 0 180.203 1.149 10 30 ADEERN C#C/C=C\C#C[C@@H](O)c1ccccc1 308447444 573819676 /nfs/dbraw/zinc/81/96/76/573819676.db2.gz NRYQHGQGVCEDEB-DHCBQETCSA-N 0 0 182.222 1.913 10 30 ADEERN C=CC[C@H](C)[N@H+](CC)CC(=O)[O-] 715020473 573819678 /nfs/dbraw/zinc/81/96/78/573819678.db2.gz DDWVDYRSIOBWDY-QMMMGPOBSA-N 0 0 171.240 1.358 10 30 ADEERN C=CC[C@H](C)[N@@H+]1C[C@@H]2C[C@]2(C(=O)[O-])C1 715020368 573819691 /nfs/dbraw/zinc/81/96/91/573819691.db2.gz BZQKXTGDQYJLMT-QXEWZRGKSA-N 0 0 195.262 1.358 10 30 ADEERN C=CC[C@@H](C)[NH+]1CC(CC(=O)[O-])C1 715023516 573820577 /nfs/dbraw/zinc/82/05/77/573820577.db2.gz NNIYVGDVMVVYBD-MRVPVSSYSA-N 0 0 183.251 1.358 10 30 ADEERN O=C[C@@H](F)[C@H]1CCCCO1 258435372 573819706 /nfs/dbraw/zinc/81/97/06/573819706.db2.gz DLALVKBHYQBMAL-RNFRBKRXSA-N 0 0 146.161 1.093 10 30 ADEERN N#CCCCCc1ccc(N)nn1 259622691 573819750 /nfs/dbraw/zinc/81/97/50/573819750.db2.gz HXMQAQUVPRZWNE-UHFFFAOYSA-N 0 0 176.223 1.295 10 30 ADEERN CNC(=O)N(CC#N)C1CCCC1 125190553 573819764 /nfs/dbraw/zinc/81/97/64/573819764.db2.gz HRSHOIAILOVGBI-UHFFFAOYSA-N 0 0 181.239 1.094 10 30 ADEERN CC(C)(C)C1=CC(=O)[C@@H](O)C1 238137147 573819787 /nfs/dbraw/zinc/81/97/87/573819787.db2.gz HCHMUJHJTBNWJW-QMMMGPOBSA-N 0 0 154.209 1.293 10 30 ADEERN CC(C)(C)c1nc(CC=O)no1 258146774 573819826 /nfs/dbraw/zinc/81/98/26/573819826.db2.gz VVMNIRTYDKLSIY-UHFFFAOYSA-N 0 0 168.196 1.109 10 30 ADEERN CC(C)=CC1=C(C)C(=O)C[C@H]1O 238139447 573819829 /nfs/dbraw/zinc/81/98/29/573819829.db2.gz PAOJQOAOOKYYFU-SNVBAGLBSA-N 0 0 166.220 1.603 10 30 ADEERN CC(=O)OC1CCCC(=O)C1=O 238135494 573819840 /nfs/dbraw/zinc/81/98/40/573819840.db2.gz KSPRTLOQSVDZOQ-UHFFFAOYSA-N 0 0 170.164 1.072 10 30 ADEERN N#CC1(CNCc2ccc[nH]2)CCC1 258963410 573819896 /nfs/dbraw/zinc/81/98/96/573819896.db2.gz SAJZQCPNQJRTLY-UHFFFAOYSA-N 0 0 189.262 1.798 10 30 ADEERN CNC(=O)NC1(C#N)CCCCCC1 125182684 573819908 /nfs/dbraw/zinc/81/99/08/573819908.db2.gz WLMUKWVEQKIHIW-UHFFFAOYSA-N 0 0 195.266 1.532 10 30 ADEERN Cc1c(C(F)F)cc(CO)nc1C#N 238523701 573819929 /nfs/dbraw/zinc/81/99/29/573819929.db2.gz WCBWCAJNPNXMHE-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN N#C[C@@H]1CCCCC[C@H]1NC1COC1 87195191 573819954 /nfs/dbraw/zinc/81/99/54/573819954.db2.gz XBSKTOIPPIYILF-GXSJLCMTSA-N 0 0 194.278 1.447 10 30 ADEERN C[C@@H]1Cc2cccc(CC=O)c2N1C 258148302 573819963 /nfs/dbraw/zinc/81/99/63/573819963.db2.gz QUWWAZQFMWXLSN-SECBINFHSA-N 0 0 189.258 1.809 10 30 ADEERN C=C(C)[C@@]1(CO)COC(C)(C)O1 238135625 573819983 /nfs/dbraw/zinc/81/99/83/573819983.db2.gz GNOYQSVAPBQDMG-SECBINFHSA-N 0 0 172.224 1.077 10 30 ADEERN Cc1n[nH]cc1-c1ccnc(CC#N)c1 259622727 573820002 /nfs/dbraw/zinc/82/00/02/573820002.db2.gz HKEIDCKPMFTERW-UHFFFAOYSA-N 0 0 198.229 1.846 10 30 ADEERN C[C@H]1C(=O)C2=C(CCCCN2)[C@@H]1C 100783317 573820024 /nfs/dbraw/zinc/82/00/24/573820024.db2.gz BLYRSJVTGQJCQI-HTQZYQBOSA-N 0 0 179.263 1.869 10 30 endogenous,in-man ADEERN C#CC[C@H](C(C)=O)c1ccccn1 238135127 573820073 /nfs/dbraw/zinc/82/00/73/573820073.db2.gz NVPQKYRMSJZYEF-SNVBAGLBSA-N 0 0 173.215 1.778 10 30 ADEERN CN(Cc1cc[nH]c1)CC(C)(C)C#N 258963296 573820204 /nfs/dbraw/zinc/82/02/04/573820204.db2.gz TUTOQWCYNYLXGW-UHFFFAOYSA-N 0 0 191.278 1.996 10 30 ADEERN CC(=O)N[C@H](CC#N)c1ccccc1 238137315 573820214 /nfs/dbraw/zinc/82/02/14/573820214.db2.gz XWPTVPWVMLAARN-LLVKDONJSA-N 0 0 188.230 1.777 10 30 ADEERN C=C[C@@H](CO)C(=C)C 238138434 573820600 /nfs/dbraw/zinc/82/06/00/573820600.db2.gz PHNJDOLEBFWAQG-ZETCQYMHSA-N 0 0 112.172 1.357 10 30 ADEERN C=C(CC[Si](C)(C)C)C(N)=O 238523150 573820227 /nfs/dbraw/zinc/82/02/27/573820227.db2.gz JLEOGWUHJZZQRC-UHFFFAOYSA-N 0 0 171.316 1.756 10 30 ADEERN Cc1c(C#N)c[nH]c(=O)c1C(F)F 238523165 573820247 /nfs/dbraw/zinc/82/02/47/573820247.db2.gz BPMKFJSTNNQBEQ-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN COc1cc(CCC=O)c(F)cc1O 258148071 573820361 /nfs/dbraw/zinc/82/03/61/573820361.db2.gz TXYLEOZZCUAMCX-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN N#Cc1ccc(N=[N+]=[N-])cn1 122771076 573820467 /nfs/dbraw/zinc/82/04/67/573820467.db2.gz LDMDEFXKRAHIEM-UHFFFAOYSA-N 0 0 145.125 1.895 10 30 ADEERN C=C1C=C(C(C)(C)C)[C@@H](O)[C@]1(C)O 238136794 573820403 /nfs/dbraw/zinc/82/04/03/573820403.db2.gz FLHYCDYUXWLCRJ-MWLCHTKSSA-N 0 0 182.263 1.641 10 30 ADEERN Cc1c(-c2ccncn2)noc1C#N 259572595 573820535 /nfs/dbraw/zinc/82/05/35/573820535.db2.gz XZAYJECVEXWHIY-UHFFFAOYSA-N 0 0 186.174 1.312 10 30 ADEERN O=CC[C@H]1Cc2cc(F)ccc2O1 258148327 573820567 /nfs/dbraw/zinc/82/05/67/573820567.db2.gz QVFHMDDWDVALGJ-VIFPVBQESA-N 0 0 180.178 1.718 10 30 ADEERN N#C[C@H]1CCCC[C@H]1NC1COC1 87195219 573820539 /nfs/dbraw/zinc/82/05/39/573820539.db2.gz BNYNIHLNEBQAFP-PSASIEDQSA-N 0 0 180.251 1.057 10 30 ADEERN Cc1cc(N2CCC[C@@H]2CC#N)no1 259622619 573820550 /nfs/dbraw/zinc/82/05/50/573820550.db2.gz HIPSBMGLTPRKMN-SECBINFHSA-N 0 0 191.234 1.866 10 30 ADEERN Cc1c(C#N)ncc(C(F)F)c1CO 238524013 573821715 /nfs/dbraw/zinc/82/17/15/573821715.db2.gz GOYMPQSAGSAJSG-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN CC1=C(N2CCCC2)C(=O)C[C@@H]1C 100783315 573821718 /nfs/dbraw/zinc/82/17/18/573821718.db2.gz ASHYMNYOWDHCGV-QMMMGPOBSA-N 0 0 179.263 1.965 10 30 endogenous,in-man ADEERN N#Cc1sc2ccc(N)cc2c1N 306940483 573821727 /nfs/dbraw/zinc/82/17/27/573821727.db2.gz PNCAONJENYEAFK-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN Cc1c[nH]c(-c2nc(C#N)c(C)[nH]2)n1 259572680 573821728 /nfs/dbraw/zinc/82/17/28/573821728.db2.gz YAUICOHYPMVZFS-UHFFFAOYSA-N 0 0 187.206 1.288 10 30 ADEERN C=C(C)[C@H](F)CCO 238139497 573821473 /nfs/dbraw/zinc/82/14/73/573821473.db2.gz DPTXODUCQSUPSA-ZCFIWIBFSA-N 0 0 118.151 1.283 10 30 ADEERN C=CC[C@H](C)[NH+]1CC(CC(=O)[O-])C1 715023517 573821480 /nfs/dbraw/zinc/82/14/80/573821480.db2.gz NNIYVGDVMVVYBD-QMMMGPOBSA-N 0 0 183.251 1.358 10 30 ADEERN CNC(=O)NC1(C#N)CCCCC1 125182240 573821490 /nfs/dbraw/zinc/82/14/90/573821490.db2.gz DKUMZIQJSREULS-UHFFFAOYSA-N 0 0 181.239 1.142 10 30 ADEERN CCCN[C@H](C#N)[C@H](C)CC 41049992 573821491 /nfs/dbraw/zinc/82/14/91/573821491.db2.gz SCLIHSYBVIGLOI-RKDXNWHRSA-N 0 0 154.257 1.924 10 30 ADEERN COC(OC)[C@@]1(C)CC[C@H](CC#N)O1 686240368 573821502 /nfs/dbraw/zinc/82/15/02/573821502.db2.gz MYLCBMYWEGIKQJ-PSASIEDQSA-N 0 0 199.250 1.457 10 30 ADEERN C=C[C@@H](O)C(C)(C)F 238135802 573821510 /nfs/dbraw/zinc/82/15/10/573821510.db2.gz INUFMQYPROWGNY-RXMQYKEDSA-N 0 0 118.151 1.281 10 30 ADEERN CC(C)CCC#C[C@@H](C)O 238134942 573821544 /nfs/dbraw/zinc/82/15/44/573821544.db2.gz AOAWRSUWRLOJPY-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN C#CCCC[C@H](NN)[C@@H](C)C(C)C 161023983 573821557 /nfs/dbraw/zinc/82/15/57/573821557.db2.gz YSMGFYBJWWHYSK-QWRGUYRKSA-N 0 0 182.311 1.914 10 30 ADEERN COc1ccc([C@@H](F)C=O)cc1OC 257885382 573821559 /nfs/dbraw/zinc/82/15/59/573821559.db2.gz WEUNOURBIJRPOE-QMMMGPOBSA-N 0 0 198.193 1.913 10 30 ADEERN CN1CCC(C#N)(c2cocn2)CC1 259622690 573821601 /nfs/dbraw/zinc/82/16/01/573821601.db2.gz HJOABJWZXPDDOP-UHFFFAOYSA-N 0 0 191.234 1.162 10 30 ADEERN N#Cc1coc2c(Cl)ncnc12 238526421 573824305 /nfs/dbraw/zinc/82/43/05/573824305.db2.gz PIYLRSUEWRHFFN-UHFFFAOYSA-N 0 0 179.566 1.748 10 30 ADEERN CC(C)CCC#C[C@H](C)O 238135013 573821640 /nfs/dbraw/zinc/82/16/40/573821640.db2.gz AOAWRSUWRLOJPY-VIFPVBQESA-N 0 0 140.226 1.807 10 30 ADEERN N#Cc1nc(C#N)n2ccccc12 259622559 573821646 /nfs/dbraw/zinc/82/16/46/573821646.db2.gz XRAAVUKFXODBMK-UHFFFAOYSA-N 0 0 168.159 1.078 10 30 ADEERN O=C[C@H](F)[C@H]1CCCCO1 258435370 573821650 /nfs/dbraw/zinc/82/16/50/573821650.db2.gz DLALVKBHYQBMAL-NKWVEPMBSA-N 0 0 146.161 1.093 10 30 ADEERN C[NH2+][C@@H](S)C(C)(C)C 259202669 573821661 /nfs/dbraw/zinc/82/16/61/573821661.db2.gz FLKBEUGVPCWYDN-YFKPBYRVSA-N 0 0 133.260 1.508 10 30 ADEERN C#CC(=O)c1cccnc1Cl 238523234 573821695 /nfs/dbraw/zinc/82/16/95/573821695.db2.gz CNAHDCDXBUAGDJ-UHFFFAOYSA-N 0 0 165.579 1.551 10 30 ADEERN CCC(CC)[C@@H](C#N)N1CCOCC1 41049899 573821705 /nfs/dbraw/zinc/82/17/05/573821705.db2.gz KCUNMDJBEAVWHL-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN COc1nc(C)c2c(c1C#N)COC2 259622712 573821789 /nfs/dbraw/zinc/82/17/89/573821789.db2.gz HJZBNNDGPOBGAJ-UHFFFAOYSA-N 0 0 190.202 1.301 10 30 ADEERN N#Cc1cc(CCON)c(F)cc1F 258147977 573821793 /nfs/dbraw/zinc/82/17/93/573821793.db2.gz TWTVDOASVYNZHK-UHFFFAOYSA-N 0 0 198.172 1.269 10 30 ADEERN CC[C@@H](C)[C@@H](C#N)NC[C@@H]1CCCO1 41050073 573821805 /nfs/dbraw/zinc/82/18/05/573821805.db2.gz JSSIGGCLXFTMKG-OUAUKWLOSA-N 0 0 196.294 1.693 10 30 ADEERN O=CC[C@@H]1Cc2cc(F)ccc2O1 258148324 573821817 /nfs/dbraw/zinc/82/18/17/573821817.db2.gz QVFHMDDWDVALGJ-SECBINFHSA-N 0 0 180.178 1.718 10 30 ADEERN Cc1c(C(F)F)cc(N)nc1C#N 238523795 573821888 /nfs/dbraw/zinc/82/18/88/573821888.db2.gz ALOFCVXWQYEGJH-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN C=C[C@@]1(C)CC[C@@H]([C@H](C)C=O)O1 100776371 573821945 /nfs/dbraw/zinc/82/19/45/573821945.db2.gz YPZQHCLBLRWNMJ-UTLUCORTSA-N 0 0 168.236 1.945 10 30 endogenous,in-man ADEERN CC(=O)Cc1cccc(C#N)c1C 306934632 573821972 /nfs/dbraw/zinc/82/19/72/573821972.db2.gz HEYZCKAJHMTLRJ-UHFFFAOYSA-N 0 0 173.215 1.998 10 30 ADEERN C[C@@H]1C(=O)C2=C(CCCCN2)[C@H]1C 100783324 573822012 /nfs/dbraw/zinc/82/20/12/573822012.db2.gz BLYRSJVTGQJCQI-YUMQZZPRSA-N 0 0 179.263 1.869 10 30 endogenous,in-man ADEERN CSCC#CCSC 37628854 573822022 /nfs/dbraw/zinc/82/20/22/573822022.db2.gz IKNSMUSTLJOSKI-UHFFFAOYSA-N 0 0 146.280 1.716 10 30 ADEERN Cc1nc([C@@H]2CC[C@H](C#N)N2)oc1C 259622557 573822023 /nfs/dbraw/zinc/82/20/23/573822023.db2.gz HIFYDCPQCQQNOD-BDAKNGLRSA-N 0 0 191.234 1.608 10 30 ADEERN CNC(=O)N[C@H](C#N)C1CCCCC1 125183721 573822029 /nfs/dbraw/zinc/82/20/29/573822029.db2.gz VBZPLEZHPNCVHC-SECBINFHSA-N 0 0 195.266 1.388 10 30 ADEERN C#CCCn1cc(OC(C)C)cn1 393592700 573822042 /nfs/dbraw/zinc/82/20/42/573822042.db2.gz XPXLUJPCTMLHDB-UHFFFAOYSA-N 0 0 178.235 1.694 10 30 ADEERN CCCC[C@H](C#N)NC[C@@H]1CCCO1 41053251 573822092 /nfs/dbraw/zinc/82/20/92/573822092.db2.gz BEYLYBYRTVBLMS-MNOVXSKESA-N 0 0 196.294 1.837 10 30 ADEERN COCc1[nH]sc2nc(C#N)cc1-2 259204338 573822098 /nfs/dbraw/zinc/82/20/98/573822098.db2.gz AEEMIGFHULWQFN-UHFFFAOYSA-N 0 0 193.231 1.642 10 30 ADEERN CC[C@H](C#N)c1cnc(COC)cn1 259622697 573822142 /nfs/dbraw/zinc/82/21/42/573822142.db2.gz HJQOEIAXRQAXRR-MRVPVSSYSA-N 0 0 191.234 1.640 10 30 ADEERN CCn1c(C#N)cnc1-c1ncco1 259204036 573822178 /nfs/dbraw/zinc/82/21/78/573822178.db2.gz AAGFLFGIJKTZDF-UHFFFAOYSA-N 0 0 188.190 1.430 10 30 ADEERN CC[C@H](C)[C@@H](C#N)NC[C@@H]1CCCO1 41050074 573822179 /nfs/dbraw/zinc/82/21/79/573822179.db2.gz JSSIGGCLXFTMKG-GARJFASQSA-N 0 0 196.294 1.693 10 30 ADEERN Cc1cc(C#N)cnc1[N+](=O)[O-] 306930945 573824265 /nfs/dbraw/zinc/82/42/65/573824265.db2.gz CPXZMYLFUVVTLR-UHFFFAOYSA-N 0 0 163.136 1.170 10 30 ADEERN C=CCN1CNc2ncnc(Cl)c21 238526139 573824273 /nfs/dbraw/zinc/82/42/73/573824273.db2.gz QSZYXRDRQKXYRI-UHFFFAOYSA-N 0 0 196.641 1.505 10 30 ADEERN Cc1cnn(CCN(C)[C@@H](C)C#N)c1 308445892 573824275 /nfs/dbraw/zinc/82/42/75/573824275.db2.gz AJLHJWNVWRZMCK-JTQLQIEISA-N 0 0 192.266 1.035 10 30 ADEERN CC(C)=C1C(=O)C(C)=C2COC[C@H]21 238129772 573824170 /nfs/dbraw/zinc/82/41/70/573824170.db2.gz TXFZWJLAGXFSNY-SECBINFHSA-N 0 0 178.231 1.868 10 30 ADEERN CC(=O)c1ccc(C(=O)CC#N)o1 238139518 573825184 /nfs/dbraw/zinc/82/51/84/573825184.db2.gz MBKLYBRVDGCORU-UHFFFAOYSA-N 0 0 177.159 1.579 10 30 ADEERN CC(C)CC1(CC=O)OCCO1 238130804 573824317 /nfs/dbraw/zinc/82/43/17/573824317.db2.gz PTNQPISQWNGHNS-UHFFFAOYSA-N 0 0 172.224 1.365 10 30 ADEERN C[NH2+][C@H](S)C(C)(C)C 259202666 573823940 /nfs/dbraw/zinc/82/39/40/573823940.db2.gz FLKBEUGVPCWYDN-RXMQYKEDSA-N 0 0 133.260 1.508 10 30 ADEERN N#Cc1cccc2oc([N+](=O)[O-])nc12 306932894 573823925 /nfs/dbraw/zinc/82/39/25/573823925.db2.gz FFZBOROMIWFLJU-UHFFFAOYSA-N 0 0 189.130 1.608 10 30 ADEERN CC[C@H](C#N)NC(=O)c1ncc(C)o1 259572213 573823944 /nfs/dbraw/zinc/82/39/44/573823944.db2.gz DKCHKZTYUWJRDS-SSDOTTSWSA-N 0 0 193.206 1.015 10 30 ADEERN C=C[C@]12CCC[C@H]1CC2=O 238130063 573823974 /nfs/dbraw/zinc/82/39/74/573823974.db2.gz RCTPZJSRINVKFI-CBAPKCEASA-N 0 0 136.194 1.932 10 30 ADEERN C=C[C@H](O)C(=O)C(C)(C)C 238130676 573824033 /nfs/dbraw/zinc/82/40/33/573824033.db2.gz RBKLRVNJBPZHTA-LURJTMIESA-N 0 0 142.198 1.149 10 30 ADEERN Cc1ccc([C@@H]2N[C@H](C=O)CO2)cc1 238524872 573824059 /nfs/dbraw/zinc/82/40/59/573824059.db2.gz OOKYOXYULDSOIO-GHMZBOCLSA-N 0 0 191.230 1.181 10 30 ADEERN C=CC1(O)CCC(=O)CC1 84323241 573824082 /nfs/dbraw/zinc/82/40/82/573824082.db2.gz FVLPRWMTJOCUQB-UHFFFAOYSA-N 0 0 140.182 1.047 10 30 ADEERN Cc1ccc([C@@H]2O[C@@H]2C=O)cc1C 238525125 573824105 /nfs/dbraw/zinc/82/41/05/573824105.db2.gz ZRMHFNDHZWWJNS-MNOVXSKESA-N 0 0 176.215 1.942 10 30 ADEERN O=C[C@@H]1CCc2ncnc(Cl)c2C1 238525992 573824235 /nfs/dbraw/zinc/82/42/35/573824235.db2.gz JUHIYNQCGAEEQU-ZCFIWIBFSA-N 0 0 196.637 1.434 10 30 ADEERN CCC(=O)C1=CCCCN1 100823353 573824152 /nfs/dbraw/zinc/82/41/52/573824152.db2.gz DOGZYNACXGUDFW-UHFFFAOYSA-N 0 0 139.198 1.233 10 30 endogenous,in-man ADEERN C[Si](C)(C)CN1C(=O)CC[C@H]1C=O 238525534 573824153 /nfs/dbraw/zinc/82/41/53/573824153.db2.gz YPHXJGPFPYBTLX-QMMMGPOBSA-N 0 0 199.326 1.054 10 30 ADEERN C#C[C@H](O)C1=C(C=C(C)C)COCC1 238139810 573824157 /nfs/dbraw/zinc/82/41/57/573824157.db2.gz DXCVIBWRARXTHM-LBPRGKRZSA-N 0 0 192.258 1.664 10 30 ADEERN CC(=O)C[C@H]1CCC[C@@]1(C)C=O 238129602 573825224 /nfs/dbraw/zinc/82/52/24/573825224.db2.gz ORXHNSAPCLOFEA-ZJUUUORDSA-N 0 0 168.236 1.971 10 30 ADEERN Cc1c(C#N)sc2cc[nH]c(=O)c12 238524580 573825240 /nfs/dbraw/zinc/82/52/40/573825240.db2.gz UQKPYXJKYSULQP-UHFFFAOYSA-N 0 0 190.227 1.770 10 30 ADEERN Cn1nc([C@@H]2CO2)c2ccccc21 238526459 573825187 /nfs/dbraw/zinc/82/51/87/573825187.db2.gz GMCDWLIOCZGCOI-VIFPVBQESA-N 0 0 174.203 1.645 10 30 ADEERN C=C(C)[C@H]1CC(=O)C[C@@H](O)C1 238129121 573825191 /nfs/dbraw/zinc/82/51/91/573825191.db2.gz LGLOYTSYULSRGB-SFYZADRCSA-N 0 0 154.209 1.293 10 30 ADEERN CC[C@@H](C#N)NC(=O)c1ncc(C)o1 259572215 573825127 /nfs/dbraw/zinc/82/51/27/573825127.db2.gz DKCHKZTYUWJRDS-ZETCQYMHSA-N 0 0 193.206 1.015 10 30 ADEERN C#C[C@@H](O)CC[Si](C)(C)C 238525120 573825173 /nfs/dbraw/zinc/82/51/73/573825173.db2.gz AIYPGWWXFVDYOK-MRVPVSSYSA-N 0 0 156.301 1.709 10 30 ADEERN CO[C@@H](C#N)[C@@H]1CCSC1 224708288 573828033 /nfs/dbraw/zinc/82/80/33/573828033.db2.gz SMWWKIVDPQCWHR-RQJHMYQMSA-N 0 0 157.238 1.278 10 30 ADEERN Cc1ccccc1CC[C@@H](O)C=O 257884769 573827732 /nfs/dbraw/zinc/82/77/32/573827732.db2.gz MLORKJRJBJBWTR-LLVKDONJSA-N 0 0 178.231 1.487 10 30 ADEERN C=CC[C@H](C)n1nncc1[C@H](C)O 715021671 573827794 /nfs/dbraw/zinc/82/77/94/573827794.db2.gz GMBJEKYWHJAIAL-YUMQZZPRSA-N 0 0 181.239 1.469 10 30 ADEERN CCCS(=O)(=O)C(C)(C)C#N 258964351 573827844 /nfs/dbraw/zinc/82/78/44/573827844.db2.gz CKHARSPCINHJRG-UHFFFAOYSA-N 0 0 175.253 1.113 10 30 ADEERN C#CCONCc1cccn1CC 308445565 573827977 /nfs/dbraw/zinc/82/79/77/573827977.db2.gz BCAGYPJDCNCJMW-UHFFFAOYSA-N 0 0 178.235 1.162 10 30 ADEERN C/C=C/[C@H](O)[C@H](C#CCC)OCOC 308444485 573828015 /nfs/dbraw/zinc/82/80/15/573828015.db2.gz ADLWQIIJOUGVNS-BZCKNUJPSA-N 0 0 198.262 1.326 10 30 ADEERN Cc1nc(Cl)c(Cl)c(C#N)n1 238531213 573828031 /nfs/dbraw/zinc/82/80/31/573828031.db2.gz RTGWHVADEISXKM-UHFFFAOYSA-N 0 0 188.017 1.964 10 30 ADEERN CCC1(CC)CO[C@H](C#N)CN1 87204607 573828034 /nfs/dbraw/zinc/82/80/34/573828034.db2.gz QGZUUOJPJMBNIB-MRVPVSSYSA-N 0 0 168.240 1.057 10 30 ADEERN N#C[C@H]1CNC2(CCCCC2)CO1 87204620 573828063 /nfs/dbraw/zinc/82/80/63/573828063.db2.gz HWVDIEWVZAPTDX-VIFPVBQESA-N 0 0 180.251 1.201 10 30 ADEERN C[C@H](C#N)NCCc1ccncc1 43515012 573828092 /nfs/dbraw/zinc/82/80/92/573828092.db2.gz PMGOJCAKWHHNNY-SECBINFHSA-N 0 0 175.235 1.126 10 30 ADEERN C=C(C)[C@@H]1C[C@H](C(C)=O)[C@H](O)C1 238149287 573828098 /nfs/dbraw/zinc/82/80/98/573828098.db2.gz PKPPLNVUIHXPEI-OPRDCNLKSA-N 0 0 168.236 1.539 10 30 ADEERN C=CCCCCC(=O)COC 43504862 573828101 /nfs/dbraw/zinc/82/81/01/573828101.db2.gz DQXISEWCIMRXGU-UHFFFAOYSA-N 0 0 156.225 1.948 10 30 ADEERN C[C@@H]1CCC[C@@]2(CNC[C@H](C#N)O2)C1 87204861 573828144 /nfs/dbraw/zinc/82/81/44/573828144.db2.gz MYSSMDWZSLDHMK-VWYCJHECSA-N 0 0 194.278 1.447 10 30 ADEERN CCO[C@@H]1COCC[C@@H]1CC#N 259622871 573828152 /nfs/dbraw/zinc/82/81/52/573828152.db2.gz HYTOSLHXDFKNTR-DTWKUNHWSA-N 0 0 169.224 1.342 10 30 ADEERN C[C@H]1c2cnoc2[C@H](C#N)CN1C 259573859 573828154 /nfs/dbraw/zinc/82/81/54/573828154.db2.gz DNTJXYPHUJOQJD-NKWVEPMBSA-N 0 0 177.207 1.288 10 30 ADEERN Cc1nc(CO)c(C(F)F)cc1C#N 238526653 573828157 /nfs/dbraw/zinc/82/81/57/573828157.db2.gz VYNFCXDQQYGNEI-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN CC[C@H](C#N)NC(=O)c1cnc(C)o1 259573296 573828159 /nfs/dbraw/zinc/82/81/59/573828159.db2.gz DNRCXXSRZZJYIH-SSDOTTSWSA-N 0 0 193.206 1.015 10 30 ADEERN N#Cc1cc(Cl)c[nH]c1=S 85352372 573828181 /nfs/dbraw/zinc/82/81/81/573828181.db2.gz CDYMSWRYVQOCPY-UHFFFAOYSA-N 0 0 170.624 1.895 10 30 ADEERN N#C[C@H](N)c1coc2ccccc12 259205533 573828244 /nfs/dbraw/zinc/82/82/44/573828244.db2.gz ZGBUQHNTOSELKX-VIFPVBQESA-N 0 0 172.187 1.956 10 30 ADEERN C=C(C)[C@H]1CCC(C=O)=C1O 238146582 573828257 /nfs/dbraw/zinc/82/82/57/573828257.db2.gz GGPDPPVPNKHWQV-JGVFFNPUSA-N 0 0 152.193 1.357 10 30 ADEERN O=C[C@]1(F)CCCC2(C1)OCCO2 238531591 573828289 /nfs/dbraw/zinc/82/82/89/573828289.db2.gz JPRLXWSDTMPQGU-QMMMGPOBSA-N 0 0 188.198 1.211 10 30 ADEERN C=C(C)[C@H]1CCC(C=O)=C(O)C1 238146534 573828314 /nfs/dbraw/zinc/82/83/14/573828314.db2.gz TXKLTBBNQOEKTF-IUCAKERBSA-N 0 0 166.220 1.747 10 30 ADEERN C[C@@H]1c2cnoc2[C@H](C#N)CN1C 259573862 573828318 /nfs/dbraw/zinc/82/83/18/573828318.db2.gz DNTJXYPHUJOQJD-RNFRBKRXSA-N 0 0 177.207 1.288 10 30 ADEERN CC(C)(C#N)[C@@H](O)[C@@H]1CCSC1 224711029 573828340 /nfs/dbraw/zinc/82/83/40/573828340.db2.gz WCTXQIWJYGGMML-SFYZADRCSA-N 0 0 185.292 1.650 10 30 ADEERN CCO[C@H](C#N)[C@@H]1CCSC1 224708532 573828372 /nfs/dbraw/zinc/82/83/72/573828372.db2.gz JGQMBTDQBNGFOT-HTQZYQBOSA-N 0 0 171.265 1.668 10 30 ADEERN CO[C@@H](C#N)[C@H]1CCSC1 224708380 573828379 /nfs/dbraw/zinc/82/83/79/573828379.db2.gz SMWWKIVDPQCWHR-BQBZGAKWSA-N 0 0 157.238 1.278 10 30 ADEERN CCCC[C@H](C#N)N1CCOCC1 41053503 573828410 /nfs/dbraw/zinc/82/84/10/573828410.db2.gz JVKLRZRWYPBMQS-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN Cc1c(CC#N)cc(C(F)F)nc1N 238527465 573828468 /nfs/dbraw/zinc/82/84/68/573828468.db2.gz ZGMKJGRGNJUESC-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN N#C[C@@H]1CNCC2(CCCCCC2)O1 87204888 573828475 /nfs/dbraw/zinc/82/84/75/573828475.db2.gz FZZLKQOLHJSGKR-SNVBAGLBSA-N 0 0 194.278 1.591 10 30 ADEERN C[C@@]12C[C@H](C#N)[C@@](C)(C=CC1=O)O2 238531658 573828488 /nfs/dbraw/zinc/82/84/88/573828488.db2.gz SBMKVMHNQAJVOR-SZEHBUNVSA-N 0 0 177.203 1.203 10 30 ADEERN CC(C)=CCC[C@@H]1O[C@@H]1C=O 238147161 573828528 /nfs/dbraw/zinc/82/85/28/573828528.db2.gz HMAVEDYRKWJAJK-DTWKUNHWSA-N 0 0 154.209 1.699 10 30 ADEERN N#C[C@H]1CN[C@@H](c2ccccc2)CO1 87204674 573828546 /nfs/dbraw/zinc/82/85/46/573828546.db2.gz LSPMBDYHDYCTOB-WDEREUQCSA-N 0 0 188.230 1.240 10 30 ADEERN N#CCc1cc(OC(F)F)ccn1 238531474 573828548 /nfs/dbraw/zinc/82/85/48/573828548.db2.gz ZAGUASWBEXHKOB-UHFFFAOYSA-N 0 0 184.145 1.749 10 30 ADEERN O=C1C=CC2=NCCC2=C1Cl 238531217 573828619 /nfs/dbraw/zinc/82/86/19/573828619.db2.gz GOFSBGFMHIWJAK-UHFFFAOYSA-N 0 0 167.595 1.463 10 30 ADEERN C[C@H](C#N)NC(C1CC1)C1CC1 43515460 573828622 /nfs/dbraw/zinc/82/86/22/573828622.db2.gz NFJZCTVXPIAXDV-SSDOTTSWSA-N 0 0 164.252 1.677 10 30 ADEERN CCCNN=C(C)CCC(=O)OC 308446145 573828672 /nfs/dbraw/zinc/82/86/72/573828672.db2.gz BHILYIKEOVKBMZ-UHFFFAOYSA-N 0 0 186.255 1.315 10 30 ADEERN Cc1cccc2c1CC[C@@]2(O)C=O 257886301 573828679 /nfs/dbraw/zinc/82/86/79/573828679.db2.gz MRKOSVZVFUXFRU-LLVKDONJSA-N 0 0 176.215 1.328 10 30 ADEERN Cn1cccc1[C@@](C)(N)CC#N 84330135 573828691 /nfs/dbraw/zinc/82/86/91/573828691.db2.gz GURFTKUEJJGWPB-VIFPVBQESA-N 0 0 163.224 1.113 10 30 ADEERN C#CCCCSCC(=O)OCC 161024951 573828731 /nfs/dbraw/zinc/82/87/31/573828731.db2.gz FIVUFLMWMDPJCT-UHFFFAOYSA-N 0 0 186.276 1.696 10 30 ADEERN C[C@H](C#N)NCC[C@@H]1CCCO1 43515204 573829374 /nfs/dbraw/zinc/82/93/74/573829374.db2.gz WAPUABAQAWEGCX-BDAKNGLRSA-N 0 0 168.240 1.057 10 30 ADEERN C[C@H](C#N)NCCc1cccnc1 43515006 573828846 /nfs/dbraw/zinc/82/88/46/573828846.db2.gz JHGWDUAOVCCJMX-SECBINFHSA-N 0 0 175.235 1.126 10 30 ADEERN O=CC1(Br)CCC1 224705017 573828851 /nfs/dbraw/zinc/82/88/51/573828851.db2.gz WICMDHICIVUCKP-UHFFFAOYSA-N 0 0 163.014 1.503 10 30 ADEERN C=C(CC(=O)[O-])[C@H]1CCCC[N@H+]1C 258142738 573829385 /nfs/dbraw/zinc/82/93/85/573829385.db2.gz JTTKXZPTFXDZRI-SECBINFHSA-N 0 0 183.251 1.502 10 30 ADEERN C=C(C)[C@H]1COC[C@@H]1CC=O 238149008 573828966 /nfs/dbraw/zinc/82/89/66/573828966.db2.gz WZLNHXJBHVBQFC-DTWKUNHWSA-N 0 0 154.209 1.414 10 30 ADEERN CC[C@@H](C)[C@H](C)N[C@@H](C)C#N 43511839 573829008 /nfs/dbraw/zinc/82/90/08/573829008.db2.gz OGXQVKALTJWLME-VGMNWLOBSA-N 0 0 154.257 1.923 10 30 ADEERN Cc1c(C(F)F)cc(C#N)nc1N 238527196 573829049 /nfs/dbraw/zinc/82/90/49/573829049.db2.gz WEWIAEROVZCNRG-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN CC(C)C[C@]1(C)CNC[C@H](C#N)O1 87204899 573829056 /nfs/dbraw/zinc/82/90/56/573829056.db2.gz ZCUDXSHBMNOGTO-VHSXEESVSA-N 0 0 182.267 1.303 10 30 ADEERN C[C@@H]1CCC[C@]2(CNC[C@H](C#N)O2)C1 87204856 573829071 /nfs/dbraw/zinc/82/90/71/573829071.db2.gz MYSSMDWZSLDHMK-OUAUKWLOSA-N 0 0 194.278 1.447 10 30 ADEERN Cc1cccc(N)c1[C@H](N)CC#N 238531420 573829395 /nfs/dbraw/zinc/82/93/95/573829395.db2.gz GMFTVONCXOHYIY-SECBINFHSA-N 0 0 175.235 1.491 10 30 ADEERN CO[C@H](C#N)[C@@H]1CCSC1 224708332 573829110 /nfs/dbraw/zinc/82/91/10/573829110.db2.gz SMWWKIVDPQCWHR-RNFRBKRXSA-N 0 0 157.238 1.278 10 30 ADEERN CC=C(CC)C(=O)Cc1cnn(C)c1 308446322 573829129 /nfs/dbraw/zinc/82/91/29/573829129.db2.gz OOTXWXVKFVGSCI-WMZJFQQLSA-N 0 0 192.262 1.888 10 30 ADEERN Cc1cc(CCC=O)cc2c1OCO2 258142963 573829138 /nfs/dbraw/zinc/82/91/38/573829138.db2.gz SRMSYPFEESPBMJ-UHFFFAOYSA-N 0 0 192.214 1.855 10 30 ADEERN Cc1cc(/C=N/O)nc(C)c1N 238526665 573829195 /nfs/dbraw/zinc/82/91/95/573829195.db2.gz HSKCWBWLNRJVKU-ONNFQVAWSA-N 0 0 165.196 1.089 10 30 ADEERN N#Cc1cc2c(Cl)ncnc2cn1 238526846 573829229 /nfs/dbraw/zinc/82/92/29/573829229.db2.gz RKYRTJGLQDKRRL-UHFFFAOYSA-N 0 0 190.593 1.550 10 30 ADEERN CC(=O)c1cccc([C@@H](N)CC#N)n1 238147530 573829238 /nfs/dbraw/zinc/82/92/38/573829238.db2.gz QWCVWTLCTJDABV-QMMMGPOBSA-N 0 0 189.218 1.198 10 30 ADEERN CC(C)C[C@@]1(C)CNC[C@@H](C#N)O1 87204907 573829256 /nfs/dbraw/zinc/82/92/56/573829256.db2.gz ZCUDXSHBMNOGTO-ZJUUUORDSA-N 0 0 182.267 1.303 10 30 ADEERN C#C[C@@H](NCCC)c1coc(C)n1 393592819 573829266 /nfs/dbraw/zinc/82/92/66/573829266.db2.gz YMKAXZNTOMIQGK-SECBINFHSA-N 0 0 178.235 1.657 10 30 ADEERN Cc1nc(CO)cc(C#N)c1C(F)F 238527428 573829270 /nfs/dbraw/zinc/82/92/70/573829270.db2.gz BNPICONCAUEDCF-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN N#CCc1ccc(OC(F)F)cn1 238526796 573829288 /nfs/dbraw/zinc/82/92/88/573829288.db2.gz OKUWMZKLOKXIPM-UHFFFAOYSA-N 0 0 184.145 1.749 10 30 ADEERN CCO[C@H](C#N)[C@H]1CCSC1 224708608 573829313 /nfs/dbraw/zinc/82/93/13/573829313.db2.gz JGQMBTDQBNGFOT-JGVFFNPUSA-N 0 0 171.265 1.668 10 30 ADEERN C[C@H](C#N)OCCc1ccccn1 43522685 573833249 /nfs/dbraw/zinc/83/32/49/573833249.db2.gz SDXJSWIIFBBLRP-SECBINFHSA-N 0 0 176.219 1.553 10 30 ADEERN CC(C)OCCO[C@@H](C)C#N 43522566 573833315 /nfs/dbraw/zinc/83/33/15/573833315.db2.gz OAXYAHLXZPXAPF-QMMMGPOBSA-N 0 0 157.213 1.340 10 30 ADEERN C=C(C)[C@H]1CC=C(C)C(=O)[C@H]1O 100878742 573833322 /nfs/dbraw/zinc/83/33/22/573833322.db2.gz YNTOEUGPNLOIEP-SCZZXKLOSA-N 0 0 166.220 1.459 10 30 ADEERN N#Cc1cc(Cl)cc2c1OCC2=O 238533534 573833330 /nfs/dbraw/zinc/83/33/30/573833330.db2.gz SHOVMDWSNFWPGK-UHFFFAOYSA-N 0 0 193.589 1.787 10 30 ADEERN CC[C@H]1CC=C(N2CCCC2)C1=O 100828304 573833350 /nfs/dbraw/zinc/83/33/50/573833350.db2.gz IDLBOFBAMNDNFR-VIFPVBQESA-N 0 0 179.263 1.965 10 30 endogenous,in-man ADEERN CCc1ccc(CN(C)CC=O)cc1 258965180 573833359 /nfs/dbraw/zinc/83/33/59/573833359.db2.gz WJYOKLKHGFMIJA-UHFFFAOYSA-N 0 0 191.274 1.880 10 30 ADEERN CCCCOCCN[C@@H](C#N)CC 43540784 573833371 /nfs/dbraw/zinc/83/33/71/573833371.db2.gz MJALASNNJMGJTP-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN SCNCc1ccc2ncoc2c1 258965127 573833374 /nfs/dbraw/zinc/83/33/74/573833374.db2.gz UEMWULVNCDOMJV-UHFFFAOYSA-N 0 0 194.259 1.805 10 30 ADEERN N#Cc1cc(Cl)cn2nccc12 238533738 573834224 /nfs/dbraw/zinc/83/42/24/573834224.db2.gz TXEZGSBFGOLOKE-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN CC[C@H](C#N)N[C@@H](C[NH+](C)C)C(C)C 43541140 573832660 /nfs/dbraw/zinc/83/26/60/573832660.db2.gz HOIYIMZEVLJSRP-MNOVXSKESA-N 0 0 197.326 1.464 10 30 ADEERN CO[C@H](C#N)[C@H]1CCSC1 224708420 573832672 /nfs/dbraw/zinc/83/26/72/573832672.db2.gz SMWWKIVDPQCWHR-NKWVEPMBSA-N 0 0 157.238 1.278 10 30 ADEERN CC[C@H](C#N)NC[C@H]1CCCCO1 43541545 573832716 /nfs/dbraw/zinc/83/27/16/573832716.db2.gz DYZFOTFMCLNJFI-NXEZZACHSA-N 0 0 182.267 1.447 10 30 ADEERN O[C@@H](CS)c1ccco1 258142627 573833295 /nfs/dbraw/zinc/83/32/95/573833295.db2.gz MMPBGQLSIAGUDR-YFKPBYRVSA-N 0 0 144.195 1.243 10 30 ADEERN C=C1C=C(OC)C=CC1=O 143495616 573832759 /nfs/dbraw/zinc/83/27/59/573832759.db2.gz ROXRYYVLIMRDKF-UHFFFAOYSA-N 0 0 136.150 1.212 10 30 ADEERN C[C@H](C#N)N(C)CCc1ccncc1 43522014 573832767 /nfs/dbraw/zinc/83/27/67/573832767.db2.gz TVQCLNUKSWRZNB-SNVBAGLBSA-N 0 0 189.262 1.468 10 30 ADEERN O=C1CCC=C1N1CCCC1 100828299 573832781 /nfs/dbraw/zinc/83/27/81/573832781.db2.gz ZWFIWLWLIXMBEA-UHFFFAOYSA-N 0 0 151.209 1.329 10 30 endogenous,in-man ADEERN C#C[C@@H](NN)C(C1CCC1)C1CCC1 308446468 573832803 /nfs/dbraw/zinc/83/28/03/573832803.db2.gz ATRZTQVWIBUKRH-LLVKDONJSA-N 0 0 192.306 1.668 10 30 ADEERN C=C(C)[C@@H]1CC=C(C)C(=O)[C@@H]1O 100878737 573832827 /nfs/dbraw/zinc/83/28/27/573832827.db2.gz YNTOEUGPNLOIEP-WCBMZHEXSA-N 0 0 166.220 1.459 10 30 ADEERN C=C(C)[C@H]1COC[C@H]1CC=O 238149055 573832862 /nfs/dbraw/zinc/83/28/62/573832862.db2.gz WZLNHXJBHVBQFC-RKDXNWHRSA-N 0 0 154.209 1.414 10 30 ADEERN C=C(C)C(=O)[C@]1(C)CCCO1 87226710 573832872 /nfs/dbraw/zinc/83/28/72/573832872.db2.gz GSBBKYULZFGAHL-VIFPVBQESA-N 0 0 154.209 1.701 10 30 ADEERN CC#C/C=C\Cl 109338236 573834461 /nfs/dbraw/zinc/83/44/61/573834461.db2.gz QFKNVILLFUFTEC-PLNGDYQASA-N 0 0 100.548 1.762 10 30 ADEERN CC[C@@H](C#N)N[C@H](C[NH+](C)C)C(C)C 43541141 573832917 /nfs/dbraw/zinc/83/29/17/573832917.db2.gz HOIYIMZEVLJSRP-WDEREUQCSA-N 0 0 197.326 1.464 10 30 ADEERN CC[C@H](C#N)[C@H](O)[C@@H]1CCSC1 224714762 573832965 /nfs/dbraw/zinc/83/29/65/573832965.db2.gz RJVWOLACHKOHSM-HLTSFMKQSA-N 0 0 185.292 1.650 10 30 ADEERN C#C[C@@H](O)[C@](C)(O)CCC=C(C)C 238148149 573832981 /nfs/dbraw/zinc/83/29/81/573832981.db2.gz VIQDGIBFLFKLCR-GHMZBOCLSA-N 0 0 182.263 1.478 10 30 ADEERN C#Cc1nc2cc(N)ccc2o1 100891718 573832982 /nfs/dbraw/zinc/83/29/82/573832982.db2.gz WROFYJHJGMESOV-UHFFFAOYSA-N 0 0 158.160 1.391 10 30 ADEERN CCCCOCCO[C@H](C)C#N 43522610 573832993 /nfs/dbraw/zinc/83/29/93/573832993.db2.gz QQIQEGQMUNDJQX-SECBINFHSA-N 0 0 171.240 1.732 10 30 ADEERN Cn1ncc2cccc(CCC=O)c21 258142948 573833042 /nfs/dbraw/zinc/83/30/42/573833042.db2.gz SRCFJJHVTUWLIQ-UHFFFAOYSA-N 0 0 188.230 1.705 10 30 ADEERN Cc1cc(C)c(C#N)c(C#N)c1O 238533369 573833302 /nfs/dbraw/zinc/83/33/02/573833302.db2.gz SFEDJFJYOCAQOZ-UHFFFAOYSA-N 0 0 172.187 1.752 10 30 ADEERN CC1=C(N2CCCC2)C(=O)CC1 100828308 573833055 /nfs/dbraw/zinc/83/30/55/573833055.db2.gz SXIDVHLMAKILQP-UHFFFAOYSA-N 0 0 165.236 1.719 10 30 endogenous,in-man ADEERN N#Cc1ccn(-c2cccc(F)c2)n1 258965348 573833061 /nfs/dbraw/zinc/83/30/61/573833061.db2.gz CEIJEGLUROXMBT-UHFFFAOYSA-N 0 0 187.177 1.883 10 30 ADEERN CCCN(CC#N)C(=O)COC(C)C 162357602 573833304 /nfs/dbraw/zinc/83/33/04/573833304.db2.gz FKEURTRAKLWPSU-UHFFFAOYSA-N 0 0 198.266 1.174 10 30 ADEERN CCO[C@@H](C#N)[C@@H]1CCSC1 224708486 573833142 /nfs/dbraw/zinc/83/31/42/573833142.db2.gz JGQMBTDQBNGFOT-SFYZADRCSA-N 0 0 171.265 1.668 10 30 ADEERN CC[C@@H](C#N)NC[C@@H]1CCCCO1 43541542 573833188 /nfs/dbraw/zinc/83/31/88/573833188.db2.gz DYZFOTFMCLNJFI-UWVGGRQHSA-N 0 0 182.267 1.447 10 30 ADEERN CCCCOCCO[C@@H](C)C#N 43522607 573833198 /nfs/dbraw/zinc/83/31/98/573833198.db2.gz QQIQEGQMUNDJQX-VIFPVBQESA-N 0 0 171.240 1.732 10 30 ADEERN C[C@H](C#N)OCCCc1ccncc1 43522690 573834467 /nfs/dbraw/zinc/83/44/67/573834467.db2.gz ITQVSXLWLJSXMQ-SNVBAGLBSA-N 0 0 190.246 1.943 10 30 ADEERN C=C1C(C(N)=O)=C([O-])c2ccccc21 238532709 573833425 /nfs/dbraw/zinc/83/34/25/573833425.db2.gz OACRTIUSKSKCEK-UHFFFAOYSA-N 0 0 187.198 1.142 10 30 ADEERN C[C@H]1CCO[C@H]1c1nc(C#N)c(N)o1 125225198 573833433 /nfs/dbraw/zinc/83/34/33/573833433.db2.gz NBXAEAQYZDEDOL-CAHLUQPWSA-N 0 0 193.206 1.226 10 30 ADEERN C[C@H]1CCO[C@@H]1c1nc(C#N)c(N)o1 125224795 573833445 /nfs/dbraw/zinc/83/34/45/573833445.db2.gz NBXAEAQYZDEDOL-FSPLSTOPSA-N 0 0 193.206 1.226 10 30 ADEERN C=C[C@@H]1C[C@@H]2C[C@@H](C=O)O[C@@]2(C)C1 238531859 573833463 /nfs/dbraw/zinc/83/34/63/573833463.db2.gz BICQVQXKECHEEK-ZNSHCXBVSA-N 0 0 180.247 1.945 10 30 ADEERN CC(=O)N(CC#N)c1ccc(C)cc1 238141405 573834469 /nfs/dbraw/zinc/83/44/69/573834469.db2.gz FOOXSOBDZSBJBE-UHFFFAOYSA-N 0 0 188.230 1.872 10 30 ADEERN Cc1c[nH]c(=O)c(C(F)F)c1C#N 238533176 573834471 /nfs/dbraw/zinc/83/44/71/573834471.db2.gz ZUXVZZMQLMZBOE-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN CCCn1c(C)cc(O)cc1=O 100905836 573833563 /nfs/dbraw/zinc/83/35/63/573833563.db2.gz ZCVJNEYNTYWQOE-UHFFFAOYSA-N 0 0 167.208 1.102 10 30 ADEERN N#C[C@@H](F)C(=O)Nc1ccccc1 238533060 573833595 /nfs/dbraw/zinc/83/35/95/573833595.db2.gz HHWGBJYIFGFYLD-MRVPVSSYSA-N 0 0 178.166 1.487 10 30 ADEERN Cc1ccc2nc(C#N)c(N)nc2c1 238533424 573834411 /nfs/dbraw/zinc/83/44/11/573834411.db2.gz SYMIHHLKYVQUQR-UHFFFAOYSA-N 0 0 184.202 1.392 10 30 ADEERN C=C[C@@H]1C[C@H]2C[C@@H](C=O)O[C@@]2(C)C1 238531875 573833633 /nfs/dbraw/zinc/83/36/33/573833633.db2.gz BICQVQXKECHEEK-RCWTZXSCSA-N 0 0 180.247 1.945 10 30 ADEERN CC[C@H](C#N)NC[C@@H]1CCCCO1 43541543 573833705 /nfs/dbraw/zinc/83/37/05/573833705.db2.gz DYZFOTFMCLNJFI-ZJUUUORDSA-N 0 0 182.267 1.447 10 30 ADEERN CC#C/C=C/Cl 109338238 573833708 /nfs/dbraw/zinc/83/37/08/573833708.db2.gz QFKNVILLFUFTEC-SNAWJCMRSA-N 0 0 100.548 1.762 10 30 ADEERN C=CCC(=O)NCC(C)C 238156133 573833726 /nfs/dbraw/zinc/83/37/26/573833726.db2.gz WBHAQAGXIZEWHW-UHFFFAOYSA-N 0 0 141.214 1.335 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)C[NH+]1CCCC1 43541066 573833753 /nfs/dbraw/zinc/83/37/53/573833753.db2.gz PVGUAZZCFLENOJ-WDEREUQCSA-N 0 0 195.310 1.362 10 30 ADEERN Cc1cc(C#N)c2c(c1N)CCC2=O 238533733 573833761 /nfs/dbraw/zinc/83/37/61/573833761.db2.gz JMXPDSBVXYHMLJ-UHFFFAOYSA-N 0 0 186.214 1.578 10 30 ADEERN C#CCC[C@H](O)[C@]1(C)CCCO1 87227497 573833764 /nfs/dbraw/zinc/83/37/64/573833764.db2.gz IZXKJSFHEUOJGS-UWVGGRQHSA-N 0 0 168.236 1.330 10 30 ADEERN C=C(C)[C@H](O)Cc1ccco1 238141234 573833819 /nfs/dbraw/zinc/83/38/19/573833819.db2.gz HZURMMPLBLFVHV-SECBINFHSA-N 0 0 152.193 1.759 10 30 ADEERN CC[C@H](C#N)NCCc1ccco1 43540647 573833831 /nfs/dbraw/zinc/83/38/31/573833831.db2.gz OYSLSTPPZMOKCO-SECBINFHSA-N 0 0 178.235 1.714 10 30 ADEERN C=CCNc1ncc(C(C)=O)s1 238153838 573833858 /nfs/dbraw/zinc/83/38/58/573833858.db2.gz GEERGOPITIHYIA-UHFFFAOYSA-N 0 0 182.248 1.944 10 30 ADEERN C=C(C)/C=C(/C)CCO 238155376 573833933 /nfs/dbraw/zinc/83/39/33/573833933.db2.gz OUQZFCHZPAUOPT-VURMDHGXSA-N 0 0 126.199 1.891 10 30 ADEERN N#CC[C@@H]1CO[C@@H](C2CCCC2)O1 258517850 573833942 /nfs/dbraw/zinc/83/39/42/573833942.db2.gz GOERCDJDQLDVEW-NXEZZACHSA-N 0 0 181.235 1.832 10 30 ADEERN N#Cc1c(Cl)ccc2[nH]c(=O)[nH]c12 238533289 573833945 /nfs/dbraw/zinc/83/39/45/573833945.db2.gz YTJNJWSKJMSZFS-UHFFFAOYSA-N 0 0 193.593 1.381 10 30 ADEERN CC[C@H](C#N)N[C@H](C)C[NH+]1CCCC1 43541068 573833950 /nfs/dbraw/zinc/83/39/50/573833950.db2.gz PVGUAZZCFLENOJ-GHMZBOCLSA-N 0 0 195.310 1.362 10 30 ADEERN C=C1C(=O)C(=O)C(C)C2=C1CCN2 238531977 573833992 /nfs/dbraw/zinc/83/39/92/573833992.db2.gz GJZRZSDFLCLXGD-UHFFFAOYSA-N 0 0 177.203 1.562 10 30 ADEERN C#Cc1cc(O)c(C)cc1C 238533246 573834014 /nfs/dbraw/zinc/83/40/14/573834014.db2.gz FQVYSCYYPWFFOY-UHFFFAOYSA-N 0 0 146.189 1.990 10 30 ADEERN CC(C)N(CCCC(=O)[O-])[C@@H](C)C#N 43518213 573834031 /nfs/dbraw/zinc/83/40/31/573834031.db2.gz JVCOJIAFCXMBMC-VIFPVBQESA-N 0 0 198.266 1.474 10 30 ADEERN CC[C@@H](C#N)NCc1nc(C)cs1 43540674 573834091 /nfs/dbraw/zinc/83/40/91/573834091.db2.gz IVRFUZUCHNJABV-QMMMGPOBSA-N 0 0 195.291 1.843 10 30 ADEERN C[C@H](C#N)N(CC(F)(F)F)C1CC1 43522411 573834120 /nfs/dbraw/zinc/83/41/20/573834120.db2.gz WWDACORTWFHCNU-ZCFIWIBFSA-N 0 0 192.184 1.925 10 30 ADEERN C=C[C@H](C)[C@H](N[C@H](C)CC)C(=O)OC 308763496 573834125 /nfs/dbraw/zinc/83/41/25/573834125.db2.gz ZFDDKNDCIZPKNS-AEJSXWLSSA-N 0 0 199.294 1.738 10 30 ADEERN C[C@H](N[C@H](C)CC#N)c1cnn(C)c1 308449420 573834168 /nfs/dbraw/zinc/83/41/68/573834168.db2.gz BRAIBMAJBODNCO-BDAKNGLRSA-N 0 0 192.266 1.373 10 30 ADEERN N#Cc1cc(Cl)cc2[nH]c(=O)[nH]c12 238533578 573834191 /nfs/dbraw/zinc/83/41/91/573834191.db2.gz ALOGHCIFQGTGMC-UHFFFAOYSA-N 0 0 193.593 1.381 10 30 ADEERN C#CCN(C(C)=O)c1ccccc1O 238141361 573834413 /nfs/dbraw/zinc/83/44/13/573834413.db2.gz ORYOVIBABBXNEZ-UHFFFAOYSA-N 0 0 189.214 1.378 10 30 ADEERN C=C[C@H](C)[C@H](N[C@@H](C)CC)C(=O)OC 308763497 573834217 /nfs/dbraw/zinc/83/42/17/573834217.db2.gz ZFDDKNDCIZPKNS-GUBZILKMSA-N 0 0 199.294 1.738 10 30 ADEERN CC[C@H](C#N)NCC(C)(C)[NH+](C)C 43541607 573834240 /nfs/dbraw/zinc/83/42/40/573834240.db2.gz YYLZKMHEXMBQAW-SECBINFHSA-N 0 0 183.299 1.218 10 30 ADEERN C=C=CC(C)(C)[C@@H](O)C=C 238155137 573834298 /nfs/dbraw/zinc/83/42/98/573834298.db2.gz PPPZYAFRRXMBOJ-QMMMGPOBSA-N 0 0 138.210 1.901 10 30 ADEERN C=C(C)[C@H](O)CCC1(C)OCCO1 238140675 573834336 /nfs/dbraw/zinc/83/43/36/573834336.db2.gz MSTXQTOALNTRTR-SECBINFHSA-N 0 0 186.251 1.467 10 30 ADEERN Cc1ncsc1CCO[C@@H](C)C#N 43522520 573834477 /nfs/dbraw/zinc/83/44/77/573834477.db2.gz XVOHDQDHOBARNP-ZETCQYMHSA-N 0 0 196.275 1.923 10 30 ADEERN CN[C@@H](C#N)C1CCC(C)CC1 84339556 573836724 /nfs/dbraw/zinc/83/67/24/573836724.db2.gz ZEIOQCOCWJKCOJ-RTBKNWGFSA-N 0 0 166.268 1.924 10 30 ADEERN O=CCc1cnc([C@@H]2CCCO2)s1 258152392 573837293 /nfs/dbraw/zinc/83/72/93/573837293.db2.gz QNOOEDVETHXKCI-QMMMGPOBSA-N 0 0 197.259 1.736 10 30 ADEERN C=C1CCCn2ncc(C(C)=O)c21 238154856 573837298 /nfs/dbraw/zinc/83/72/98/573837298.db2.gz JTWGONVMKWAGFO-UHFFFAOYSA-N 0 0 176.219 1.893 10 30 ADEERN C=CC[C@H](CO)Nc1nccnc1C 308764594 573837302 /nfs/dbraw/zinc/83/73/02/573837302.db2.gz ZSPUMLHSJKNSCS-SECBINFHSA-N 0 0 193.250 1.134 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)Cn1cccn1 43540936 573836074 /nfs/dbraw/zinc/83/60/74/573836074.db2.gz KBXWFCHPEHTFEZ-VHSXEESVSA-N 0 0 192.266 1.163 10 30 ADEERN Cc1cc(CCC=O)c(F)c(O)c1O 258152904 573836093 /nfs/dbraw/zinc/83/60/93/573836093.db2.gz UFKGXYRBEJIOAB-UHFFFAOYSA-N 0 0 198.193 1.677 10 30 ADEERN C[C@@]12C=C[C@@](C)(O1)[C@@H](C=O)C2 238532066 573836094 /nfs/dbraw/zinc/83/60/94/573836094.db2.gz JHJSNTPVKRGGFJ-HRDYMLBCSA-N 0 0 152.193 1.309 10 30 ADEERN O=CC[C@]1(F)CCCC(=O)C1 238531773 573836135 /nfs/dbraw/zinc/83/61/35/573836135.db2.gz WSKHQYBYYVKVAY-MRVPVSSYSA-N 0 0 158.172 1.427 10 30 ADEERN CN[C@H](C#N)C1CCC(C)CC1 84339555 573836199 /nfs/dbraw/zinc/83/61/99/573836199.db2.gz ZEIOQCOCWJKCOJ-UDNWOFFPSA-N 0 0 166.268 1.924 10 30 ADEERN CC[C@@H](C#N)N[C@@H](C)Cn1cccn1 43540935 573836233 /nfs/dbraw/zinc/83/62/33/573836233.db2.gz KBXWFCHPEHTFEZ-UWVGGRQHSA-N 0 0 192.266 1.163 10 30 ADEERN C[C@H](C#N)N(CCC(=O)[O-])C(C)(C)C 43518224 573836262 /nfs/dbraw/zinc/83/62/62/573836262.db2.gz PIZWQGXZCLGMSE-MRVPVSSYSA-N 0 0 198.266 1.474 10 30 ADEERN CC(C)N(CCCC(=O)[O-])[C@H](C)C#N 43518215 573836277 /nfs/dbraw/zinc/83/62/77/573836277.db2.gz JVCOJIAFCXMBMC-SECBINFHSA-N 0 0 198.266 1.474 10 30 ADEERN C#C[C@H](F)CCCC=O 238533559 573836306 /nfs/dbraw/zinc/83/63/06/573836306.db2.gz JCXAKWWUPOVGKP-ZETCQYMHSA-N 0 0 128.146 1.327 10 30 ADEERN CC(C)(C=O)C1=CCCC1=O 238156030 573836312 /nfs/dbraw/zinc/83/63/12/573836312.db2.gz DNYWVWABPPUIER-UHFFFAOYSA-N 0 0 152.193 1.501 10 30 ADEERN N#Cc1nc(C2CC2)c2c(N)c[nH]c2n1 259207262 573836362 /nfs/dbraw/zinc/83/63/62/573836362.db2.gz AJBYAHVKBXBTGD-UHFFFAOYSA-N 0 0 199.217 1.289 10 30 ADEERN C=C(C)/C=C/SCCO 238155718 573836385 /nfs/dbraw/zinc/83/63/85/573836385.db2.gz KHCWZLBWJWZXOE-HWKANZROSA-N 0 0 144.239 1.802 10 30 ADEERN CC/C=C\C(=O)c1c(OC)cnn1C 308451495 573836387 /nfs/dbraw/zinc/83/63/87/573836387.db2.gz TXMXGTRYOVTYBE-WAYWQWQTSA-N 0 0 194.234 1.578 10 30 ADEERN N#CCc1ccc(Cl)c(O)c1O 258152990 573836394 /nfs/dbraw/zinc/83/63/94/573836394.db2.gz UHJGUNBWJNOZOT-UHFFFAOYSA-N 0 0 183.594 1.817 10 30 ADEERN C=C[C@H](C)[C@@H](N[C@@H](C)CC)C(=O)OC 308763499 573836432 /nfs/dbraw/zinc/83/64/32/573836432.db2.gz ZFDDKNDCIZPKNS-LPEHRKFASA-N 0 0 199.294 1.738 10 30 ADEERN Cc1ncsc1CCO[C@H](C)C#N 43522522 573836492 /nfs/dbraw/zinc/83/64/92/573836492.db2.gz XVOHDQDHOBARNP-SSDOTTSWSA-N 0 0 196.275 1.923 10 30 ADEERN C=C(C)[C@H](O)[C@@H](O)C(C)(C)C 238141506 573836554 /nfs/dbraw/zinc/83/65/54/573836554.db2.gz JLWYQTVOIVYTSS-JGVFFNPUSA-N 0 0 158.241 1.330 10 30 ADEERN O=C[C@H]1CCC[C@@]2(F)C=CC(=O)C[C@@H]12 238532230 573836573 /nfs/dbraw/zinc/83/65/73/573836573.db2.gz WEVLSFDKPBLTAE-DVVUODLYSA-N 0 0 196.221 1.839 10 30 ADEERN Cn1c(CO)cc2ccc(C#N)cc21 238532798 573836590 /nfs/dbraw/zinc/83/65/90/573836590.db2.gz OFKPYKRGQSVWNL-UHFFFAOYSA-N 0 0 186.214 1.542 10 30 ADEERN C#CC1=C(C)C=C(C)C(=O)C1=O 238532833 573836621 /nfs/dbraw/zinc/83/66/21/573836621.db2.gz DCRKGRFZAGAIMW-UHFFFAOYSA-N 0 0 160.172 1.034 10 30 ADEERN CC1CCC([C@@H](N)C#N)CC1 84339552 573836653 /nfs/dbraw/zinc/83/66/53/573836653.db2.gz KQABBGWYRGYJJK-HACHORDNSA-N 0 0 152.241 1.664 10 30 ADEERN C[C@@H](C#N)OCCCc1ccncc1 43522687 573836827 /nfs/dbraw/zinc/83/68/27/573836827.db2.gz ITQVSXLWLJSXMQ-JTQLQIEISA-N 0 0 190.246 1.943 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1CCCCC1=O 238141631 573836828 /nfs/dbraw/zinc/83/68/28/573836828.db2.gz JYSXFUHZDBRSCO-SCZZXKLOSA-N 0 0 168.236 1.683 10 30 ADEERN NC(=S)N/N=C/C1CCCCCC1 84330734 573836830 /nfs/dbraw/zinc/83/68/30/573836830.db2.gz USXFOSBECRCZGX-YRNVUSSQSA-N 0 0 199.323 1.776 10 30 ADEERN CC(C)C[C@@H](O)C#CBr 238149477 573836850 /nfs/dbraw/zinc/83/68/50/573836850.db2.gz MDWREVQSIBCNEO-ZETCQYMHSA-N 0 0 191.068 1.749 10 30 ADEERN CC(=O)N(CC#N)c1ccccc1O 238141444 573836861 /nfs/dbraw/zinc/83/68/61/573836861.db2.gz ZYISMCIWNRYLJZ-UHFFFAOYSA-N 0 0 190.202 1.269 10 30 ADEERN C#CC[C@H](C)Nc1cc[nH+]c(CC#N)c1 308896553 573836901 /nfs/dbraw/zinc/83/69/01/573836901.db2.gz ZQDVCYOTRJVUAD-JTQLQIEISA-N 0 0 199.257 1.971 10 30 ADEERN C=C(C)[C@H](O)CCC1OCCO1 238140752 573836921 /nfs/dbraw/zinc/83/69/21/573836921.db2.gz 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/nfs/dbraw/zinc/83/70/88/573837088.db2.gz ZFJVZCPZNNPTOF-HTAVTVPLSA-N 0 0 190.290 1.928 10 30 ADEERN CCC[C@H](C)Cn1cnc(C#N)n1 61842856 573837115 /nfs/dbraw/zinc/83/71/15/573837115.db2.gz RXXZUWWFEQLBHI-QMMMGPOBSA-N 0 0 178.239 1.586 10 30 ADEERN CC(C)=CCCC#CC=O 238142485 573837134 /nfs/dbraw/zinc/83/71/34/573837134.db2.gz VGOMWMGFYUTCQS-UHFFFAOYSA-N 0 0 136.194 1.935 10 30 ADEERN C#CCCCNc1nccnc1OC 308764092 573837186 /nfs/dbraw/zinc/83/71/86/573837186.db2.gz ZNZMWGCWLBPZKS-UHFFFAOYSA-N 0 0 191.234 1.311 10 30 ADEERN Cc1cnc(N=[N+]=[N-])nn1 238532260 573837188 /nfs/dbraw/zinc/83/71/88/573837188.db2.gz JNUWOPGACUEBID-UHFFFAOYSA-N 0 0 136.118 1.122 10 30 ADEERN COCc1ccc(F)c(C#N)c1F 258152914 573837207 /nfs/dbraw/zinc/83/72/07/573837207.db2.gz UFUNBKAGPVFKLO-UHFFFAOYSA-N 0 0 183.157 1.983 10 30 ADEERN CC(C)(C=O)C(=O)N1CCCCC1 238155631 573837254 /nfs/dbraw/zinc/83/72/54/573837254.db2.gz WGERAJZGLMBVDT-UHFFFAOYSA-N 0 0 183.251 1.224 10 30 ADEERN C=CC(C)(C)[C@H](O)C(C)=O 238154844 573837260 /nfs/dbraw/zinc/83/72/60/573837260.db2.gz ZXNWKGNCDKQRKX-SSDOTTSWSA-N 0 0 142.198 1.149 10 30 ADEERN C=C(C)[C@]1(O)CC[C@H]2C(=O)C=C[C@@H]21 238154664 573837266 /nfs/dbraw/zinc/83/72/66/573837266.db2.gz AGSNRUULZXCQBB-WCABBAIRSA-N 0 0 178.231 1.459 10 30 ADEERN CC(C)(C)C1OCC(C=O)CO1 238140851 573837272 /nfs/dbraw/zinc/83/72/72/573837272.db2.gz GXFNREXEABRUJU-UHFFFAOYSA-N 0 0 172.224 1.221 10 30 ADEERN C[C@@H](CC#N)N[C@@H](C)c1cnn(C)c1 308449423 573838155 /nfs/dbraw/zinc/83/81/55/573838155.db2.gz BRAIBMAJBODNCO-IUCAKERBSA-N 0 0 192.266 1.373 10 30 ADEERN CCC(C#N)C(=O)[C@]1(C)CCCO1 87230208 573840653 /nfs/dbraw/zinc/84/06/53/573840653.db2.gz RXYDPDQTZQLJJX-WPRPVWTQSA-N 0 0 181.235 1.674 10 30 ADEERN Cc1oc(C#N)nc1C(F)(F)F 238535527 573838098 /nfs/dbraw/zinc/83/80/98/573838098.db2.gz IESYGJCBDWHWLT-UHFFFAOYSA-N 0 0 176.097 1.874 10 30 ADEERN CC(C)CCN(C[C@H](N)C#N)C1CC1 109964170 573838149 /nfs/dbraw/zinc/83/81/49/573838149.db2.gz DCSPEHUORXFTTC-SNVBAGLBSA-N 0 0 195.310 1.348 10 30 ADEERN COc1cc(C)c(C)cc1[C@H](N)C=O 259210372 573838228 /nfs/dbraw/zinc/83/82/28/573838228.db2.gz GLSKVGNBVDIWOZ-SNVBAGLBSA-N 0 0 193.246 1.511 10 30 ADEERN C=CC=C(OCC)C(=O)C(=O)CCC 223585923 573838261 /nfs/dbraw/zinc/83/82/61/573838261.db2.gz ZTCAEXDDBPQPHA-XFQXDDHMSA-N 0 0 196.246 1.599 10 30 ADEERN CC(C)[C@H](C#N)C(=O)[C@@]1(C)CCCO1 87230215 573838332 /nfs/dbraw/zinc/83/83/32/573838332.db2.gz KBVIFFWUYZDISU-GXSJLCMTSA-N 0 0 195.262 1.920 10 30 ADEERN C=C(C)CCOCCO[C@H](C)C#N 393564919 573838409 /nfs/dbraw/zinc/83/84/09/573838409.db2.gz IJLMJIMJSGAQIT-SNVBAGLBSA-N 0 0 183.251 1.898 10 30 ADEERN CC(C)(C=O)[C@@H]1CC[C@H]2COC(=O)N21 238156748 573841577 /nfs/dbraw/zinc/84/15/77/573841577.db2.gz ALTWNCGARQPWKH-YUMQZZPRSA-N 0 0 197.234 1.195 10 30 ADEERN CC(C)(C#N)C(=O)c1cc[nH]c1 259209146 573841630 /nfs/dbraw/zinc/84/16/30/573841630.db2.gz PCDYHTPXNFLDSM-UHFFFAOYSA-N 0 0 162.192 1.747 10 30 ADEERN CC[C@H](C#N)N[C@H](C)[C@@H]1CCCO1 43540029 573839251 /nfs/dbraw/zinc/83/92/51/573839251.db2.gz UEAJDAIOWBLRKS-BBBLOLIVSA-N 0 0 182.267 1.446 10 30 ADEERN N#Cc1nnn2cc(Cl)ccc12 238535156 573839287 /nfs/dbraw/zinc/83/92/87/573839287.db2.gz NJYOVRBONHAFCL-UHFFFAOYSA-N 0 0 178.582 1.254 10 30 ADEERN C[C@@H]1CCC[C@@H]([C@H](N)C#N)C1 84343603 573839322 /nfs/dbraw/zinc/83/93/22/573839322.db2.gz FLZVYFHOIYUXNR-IWSPIJDZSA-N 0 0 152.241 1.664 10 30 ADEERN C=C(C)C1=CC(=O)C(C)=C(C)C1=O 238156489 573839334 /nfs/dbraw/zinc/83/93/34/573839334.db2.gz CCLIKJFJFCAVGC-UHFFFAOYSA-N 0 0 176.215 1.977 10 30 ADEERN CC(=O)[C@@H](S)C(C)(C)C 238158983 573839342 /nfs/dbraw/zinc/83/93/42/573839342.db2.gz OIJUVWZAFUJBJN-ZCFIWIBFSA-N 0 0 146.255 1.920 10 30 ADEERN Cc1nc(Cl)ncc1C#N 238535087 573839394 /nfs/dbraw/zinc/83/93/94/573839394.db2.gz HBRZDDRQBBKKDT-UHFFFAOYSA-N 0 0 153.572 1.310 10 30 ADEERN CN[C@H](C#N)[C@H]1CCC[C@@H](C)C1 84343634 573839871 /nfs/dbraw/zinc/83/98/71/573839871.db2.gz UDGDIHDLOUMYFQ-KXUCPTDWSA-N 0 0 166.268 1.924 10 30 ADEERN N#C[C@H](C=O)c1ccc(F)c(F)c1 238535346 573839506 /nfs/dbraw/zinc/83/95/06/573839506.db2.gz OHUNOJGWFRSYKZ-SSDOTTSWSA-N 0 0 181.141 1.771 10 30 ADEERN C[C@@H]1CCC[C@H](/C=N/NC(N)=S)C1 84347723 573839544 /nfs/dbraw/zinc/83/95/44/573839544.db2.gz NNNNFAWNINUYBX-GKTFBYNNSA-N 0 0 199.323 1.632 10 30 ADEERN N#CCc1cc(C#N)ncc1C(F)F 238535581 573839548 /nfs/dbraw/zinc/83/95/48/573839548.db2.gz VWCOWCABUAPRJN-UHFFFAOYSA-N 0 0 193.156 1.957 10 30 ADEERN C#CCN[C@H](C#N)[C@@H]1CCC[C@H](C)C1 84343960 573839588 /nfs/dbraw/zinc/83/95/88/573839588.db2.gz JRRSXSQHPSKUOI-QJPTWQEYSA-N 0 0 190.290 1.928 10 30 ADEERN CC(C)(C)[C@H]1C=CC[C@@H](C#N)N1 238158614 573839592 /nfs/dbraw/zinc/83/95/92/573839592.db2.gz SGSMJDJMWOUZEM-DTWKUNHWSA-N 0 0 164.252 1.843 10 30 ADEERN CC(=O)N[C@@H](CS)C(C)C 238156854 573839650 /nfs/dbraw/zinc/83/96/50/573839650.db2.gz HIWICOVJFXOKJD-ZETCQYMHSA-N 0 0 161.270 1.077 10 30 ADEERN CC[C@@H](C#N)N[C@@H](C)[C@@H]1CCCO1 43540026 573839651 /nfs/dbraw/zinc/83/96/51/573839651.db2.gz UEAJDAIOWBLRKS-GUBZILKMSA-N 0 0 182.267 1.446 10 30 ADEERN CC(C)(C=O)[C@H]1CCC(=O)C1 238156990 573839722 /nfs/dbraw/zinc/83/97/22/573839722.db2.gz UFXLFIFHFBQRFG-ZETCQYMHSA-N 0 0 154.209 1.581 10 30 ADEERN C[C@H]1C[C@@]1(C#N)c1cc[nH]c1 258967843 573839726 /nfs/dbraw/zinc/83/97/26/573839726.db2.gz HQBCCKRVYUNIAJ-CBAPKCEASA-N 0 0 146.193 1.816 10 30 ADEERN N#Cc1cc(Cl)cn2cnnc12 238533967 573839741 /nfs/dbraw/zinc/83/97/41/573839741.db2.gz MFIQWNWQPGYURS-UHFFFAOYSA-N 0 0 178.582 1.254 10 30 ADEERN CN1C[C@@H](CC=O)c2c(F)cccc21 258150302 573839753 /nfs/dbraw/zinc/83/97/53/573839753.db2.gz QYLQHPKPZSZCOY-MRVPVSSYSA-N 0 0 193.221 1.948 10 30 ADEERN Cc1cc(C#N)n2nccc2c1 238535433 573839770 /nfs/dbraw/zinc/83/97/70/573839770.db2.gz IUBNJYUSSGWLOH-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN CC[C@@H](C#N)N[C@@H](C(=O)OC)C(C)C 43539902 573839878 /nfs/dbraw/zinc/83/98/78/573839878.db2.gz XURQLLLSNGKEIX-DTWKUNHWSA-N 0 0 198.266 1.076 10 30 ADEERN CC(C)(C=O)[C@@H]1CCC[C@@H]1C=O 238156642 573841642 /nfs/dbraw/zinc/84/16/42/573841642.db2.gz ZACSZMJMZRHPCG-RKDXNWHRSA-N 0 0 168.236 1.827 10 30 ADEERN CC(C)C[C@H]1S/C(=N\O)NC1=O 238156930 573842565 /nfs/dbraw/zinc/84/25/65/573842565.db2.gz LVHIEMHWWQTGHC-RXMQYKEDSA-N 0 0 188.252 1.009 10 30 ADEERN CN[C@H](C#N)[C@H]1CCC[C@H](C)C1 84343637 573841609 /nfs/dbraw/zinc/84/16/09/573841609.db2.gz UDGDIHDLOUMYFQ-LPEHRKFASA-N 0 0 166.268 1.924 10 30 ADEERN Cc1cc(C#N)c2nc(N)[nH]c2c1 238534283 573840817 /nfs/dbraw/zinc/84/08/17/573840817.db2.gz ALKPPHDMIBJDIP-UHFFFAOYSA-N 0 0 172.191 1.325 10 30 ADEERN CCC(C#N)C(=O)[C@@]1(C)CCCO1 87230211 573840593 /nfs/dbraw/zinc/84/05/93/573840593.db2.gz RXYDPDQTZQLJJX-PSASIEDQSA-N 0 0 181.235 1.674 10 30 ADEERN N#Cc1cc(-c2cccc(O)c2)on1 259623049 573840598 /nfs/dbraw/zinc/84/05/98/573840598.db2.gz GZPDLAWAJRHKJI-UHFFFAOYSA-N 0 0 186.170 1.919 10 30 ADEERN CC[C@@H](C#N)NCc1ccncc1 43539516 573840610 /nfs/dbraw/zinc/84/06/10/573840610.db2.gz LKSXPRJOVBLURU-JTQLQIEISA-N 0 0 175.235 1.473 10 30 ADEERN CCC(C#N)C(=O)[C@@]1(C)CCCO1 87230210 573840625 /nfs/dbraw/zinc/84/06/25/573840625.db2.gz RXYDPDQTZQLJJX-WCBMZHEXSA-N 0 0 181.235 1.674 10 30 ADEERN CC[C@@H](C#N)NCCc1ccccn1 43539242 573840723 /nfs/dbraw/zinc/84/07/23/573840723.db2.gz YYUZEIRCDGDNDJ-JTQLQIEISA-N 0 0 189.262 1.516 10 30 ADEERN CC(C)(C)[C@H]1C=CC[C@H](C#N)N1 238158584 573840725 /nfs/dbraw/zinc/84/07/25/573840725.db2.gz SGSMJDJMWOUZEM-RKDXNWHRSA-N 0 0 164.252 1.843 10 30 ADEERN Cc1cc(C#N)c2ncc(N)n2c1 238534813 573840740 /nfs/dbraw/zinc/84/07/40/573840740.db2.gz GSLUZWKNQZVQMO-UHFFFAOYSA-N 0 0 172.191 1.097 10 30 ADEERN CC(=O)N[C@H](C#N)C(C(C)C)C(C)C 308449803 573840774 /nfs/dbraw/zinc/84/07/74/573840774.db2.gz CYZCLKLCVUYHAP-SNVBAGLBSA-N 0 0 196.294 1.943 10 30 ADEERN Cc1cc(C#N)c2c(c1)C(=O)NC2 238533909 573840862 /nfs/dbraw/zinc/84/08/62/573840862.db2.gz ZJNYUWKDYYAOMI-UHFFFAOYSA-N 0 0 172.187 1.110 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)[C@]1(C)CCCO1 87230212 573841591 /nfs/dbraw/zinc/84/15/91/573841591.db2.gz KBVIFFWUYZDISU-KOLCDFICSA-N 0 0 195.262 1.920 10 30 ADEERN COc1ccc([C@H](N)C#N)c(Cl)c1 259207717 573840926 /nfs/dbraw/zinc/84/09/26/573840926.db2.gz ZIPQYHROTQDHCG-SECBINFHSA-N 0 0 196.637 1.872 10 30 ADEERN C[C@@H]1CCC[C@@H](/C=N/NC(N)=S)C1 84347732 573840944 /nfs/dbraw/zinc/84/09/44/573840944.db2.gz NNNNFAWNINUYBX-QACOBJPHSA-N 0 0 199.323 1.632 10 30 ADEERN CN[C@H](C#N)[C@@H]1CCC[C@@H](C)C1 84343639 573841000 /nfs/dbraw/zinc/84/10/00/573841000.db2.gz UDGDIHDLOUMYFQ-OPRDCNLKSA-N 0 0 166.268 1.924 10 30 ADEERN Cn1c(=O)ccc2cc(C#N)ccc21 78684833 573841041 /nfs/dbraw/zinc/84/10/41/573841041.db2.gz AHGMNDYNOIDTJL-UHFFFAOYSA-N 0 0 184.198 1.410 10 30 ADEERN Cc1cc(C#N)c2cncn2c1 238534672 573841067 /nfs/dbraw/zinc/84/10/67/573841067.db2.gz AKUYPBLEMQFHMS-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN SC1(c2ccc[nH]2)COC1 259208255 573841161 /nfs/dbraw/zinc/84/11/61/573841161.db2.gz LGFFVXYHPUDBEC-UHFFFAOYSA-N 0 0 155.222 1.170 10 30 ADEERN N#CC[C@H]1CO[C@@H](C2CCCC2)O1 258517855 573841206 /nfs/dbraw/zinc/84/12/06/573841206.db2.gz GOERCDJDQLDVEW-VHSXEESVSA-N 0 0 181.235 1.832 10 30 ADEERN C[C@@H](O)Cc1cccc(CC#N)c1 259573936 573841255 /nfs/dbraw/zinc/84/12/55/573841255.db2.gz WNGOIQJRVKHNDD-SECBINFHSA-N 0 0 175.231 1.676 10 30 ADEERN CCc1ccc(OC)c(NCC=O)c1 258968098 573841313 /nfs/dbraw/zinc/84/13/13/573841313.db2.gz WQOIOCWIPJBQBY-UHFFFAOYSA-N 0 0 193.246 1.868 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)[C@@H]1CCCO1 43540027 573841598 /nfs/dbraw/zinc/84/15/98/573841598.db2.gz UEAJDAIOWBLRKS-AEJSXWLSSA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@H](C#N)NCc1cccnc1 43539511 573841370 /nfs/dbraw/zinc/84/13/70/573841370.db2.gz SSZHVVYSIDHSIJ-SNVBAGLBSA-N 0 0 175.235 1.473 10 30 ADEERN Cc1c(-c2cc(C#N)cnn2)cnn1C 259623153 573841431 /nfs/dbraw/zinc/84/14/31/573841431.db2.gz CHSZMSORGHTFKU-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN O[C@@H]1OCCC1N=Nc1ccccc1 308450402 573841542 /nfs/dbraw/zinc/84/15/42/573841542.db2.gz QXOVYZZMTOPINH-SNVBAGLBSA-N 0 0 192.218 1.193 10 30 ADEERN C=C[C@H](CO)Nc1cccc(C)c1 238534598 573841550 /nfs/dbraw/zinc/84/15/50/573841550.db2.gz INZHJUOKXRIBQL-SNVBAGLBSA-N 0 0 177.247 1.954 10 30 ADEERN CC[C@@H](C#N)NCc1cccnc1 43539510 573842800 /nfs/dbraw/zinc/84/28/00/573842800.db2.gz SSZHVVYSIDHSIJ-JTQLQIEISA-N 0 0 175.235 1.473 10 30 ADEERN CN1C[C@](N)(CC#N)c2ccccc21 84347670 573842541 /nfs/dbraw/zinc/84/25/41/573842541.db2.gz PHNIONWQKUMGFS-LLVKDONJSA-N 0 0 187.246 1.204 10 30 ADEERN CC(C)(C=O)[C@H]1CCC[C@H]1C=O 238157033 573842551 /nfs/dbraw/zinc/84/25/51/573842551.db2.gz ZACSZMJMZRHPCG-IUCAKERBSA-N 0 0 168.236 1.827 10 30 ADEERN CC(C)(C=O)[C@@H](O)c1ccccc1O 238156547 573842660 /nfs/dbraw/zinc/84/26/60/573842660.db2.gz JZQOLBGYTYAENM-JTQLQIEISA-N 0 0 194.230 1.651 10 30 ADEERN C[C@@H]1CCC[C@H]([C@@H](C#N)NCCO)C1 84344000 573842720 /nfs/dbraw/zinc/84/27/20/573842720.db2.gz YPDRFPSEPWESGS-OUAUKWLOSA-N 0 0 196.294 1.287 10 30 ADEERN C=C(C)c1ccc(N)c(=O)cc1 238157937 573842763 /nfs/dbraw/zinc/84/27/63/573842763.db2.gz NNMSWTPELPRBEO-UHFFFAOYSA-N 0 0 161.204 1.662 10 30 ADEERN CC[C@H](C#N)N[C@@H](C(=O)OC)C(C)C 43539903 573842775 /nfs/dbraw/zinc/84/27/75/573842775.db2.gz XURQLLLSNGKEIX-RKDXNWHRSA-N 0 0 198.266 1.076 10 30 ADEERN C[C@H]1CCC[C@H](/C=N/NC(N)=S)C1 84347728 573842823 /nfs/dbraw/zinc/84/28/23/573842823.db2.gz NNNNFAWNINUYBX-SXDPOWINSA-N 0 0 199.323 1.632 10 30 ADEERN CC[C@H](C#N)NC[C@@H]1CCCOC1 43540635 573842831 /nfs/dbraw/zinc/84/28/31/573842831.db2.gz XESCXUUDQNJITO-VHSXEESVSA-N 0 0 182.267 1.305 10 30 ADEERN C[C@@H]1C[C@]1(C#N)c1cc[nH]c1 258967847 573842888 /nfs/dbraw/zinc/84/28/88/573842888.db2.gz HQBCCKRVYUNIAJ-VXNVDRBHSA-N 0 0 146.193 1.816 10 30 ADEERN CC(C)(C=O)[C@H](O)c1ccccc1O 238156947 573842908 /nfs/dbraw/zinc/84/29/08/573842908.db2.gz JZQOLBGYTYAENM-SNVBAGLBSA-N 0 0 194.230 1.651 10 30 ADEERN C=C(C)c1ccccc(N)c1=O 238158754 573842956 /nfs/dbraw/zinc/84/29/56/573842956.db2.gz MFQBHHKKHIKEHV-UHFFFAOYSA-N 0 0 161.204 1.662 10 30 ADEERN C=CCN(C)C(=O)[C@H](C#N)CCC 131350473 573842963 /nfs/dbraw/zinc/84/29/63/573842963.db2.gz JSFUNINPTCGNSA-VIFPVBQESA-N 0 0 180.251 1.571 10 30 ADEERN CC(C)(C=O)CC#CC1=CC(=O)OC1 238158648 573842982 /nfs/dbraw/zinc/84/29/82/573842982.db2.gz VCMBHLSMDUZCBX-UHFFFAOYSA-N 0 0 192.214 1.088 10 30 ADEERN C#CCNCc1cccc(O)c1OC 308758499 573843008 /nfs/dbraw/zinc/84/30/08/573843008.db2.gz XBNHJHNKLDPWSA-UHFFFAOYSA-N 0 0 191.230 1.124 10 30 ADEERN N#Cc1c(O)c(O)cc(O)c1Cl 258150609 573843021 /nfs/dbraw/zinc/84/30/21/573843021.db2.gz UBNYILBSXZEARW-UHFFFAOYSA-N 0 0 185.566 1.328 10 30 ADEERN C=CCN(C(=O)[C@@H](C)C#N)C(C)(C)C 131358578 573843033 /nfs/dbraw/zinc/84/30/33/573843033.db2.gz XGKYTFUNQRQHBE-VIFPVBQESA-N 0 0 194.278 1.959 10 30 ADEERN CN1OC(=O)c2ccccc2NC1=O 238535963 573843034 /nfs/dbraw/zinc/84/30/34/573843034.db2.gz RJFWLLOQRRKXBI-UHFFFAOYSA-N 0 0 192.174 1.236 10 30 ADEERN [N-]=[N+]=Nc1nnnn1N=C1CCCC1 238537199 573843122 /nfs/dbraw/zinc/84/31/22/573843122.db2.gz MPCIWEJROVHSMV-UHFFFAOYSA-N 0 0 192.186 1.393 10 30 ADEERN C#CCN(CC)C(=O)[C@@H](F)C(C)C 308450556 573843671 /nfs/dbraw/zinc/84/36/71/573843671.db2.gz DHZXNIWJWSECDO-VIFPVBQESA-N 0 0 185.242 1.462 10 30 ADEERN C=CCN(CCC)C(=O)CCC(C)=O 131343348 573843136 /nfs/dbraw/zinc/84/31/36/573843136.db2.gz HAQZJQMLPCXCEZ-UHFFFAOYSA-N 0 0 197.278 1.780 10 30 ADEERN C=C1C=CC=C(F)C1=O 238536751 573843142 /nfs/dbraw/zinc/84/31/42/573843142.db2.gz JUHYFEDGDDKCON-UHFFFAOYSA-N 0 0 124.114 1.535 10 30 ADEERN C=CCN(CC)C(=O)[C@](C)(C#N)CC 131352212 573843173 /nfs/dbraw/zinc/84/31/73/573843173.db2.gz BWNYVCMXEJAZFF-NSHDSACASA-N 0 0 194.278 1.961 10 30 ADEERN CC[C@@H]1CC(=O)N(CCS)C1 87232278 573843272 /nfs/dbraw/zinc/84/32/72/573843272.db2.gz ZFZRFOSJBWXDDT-SSDOTTSWSA-N 0 0 173.281 1.175 10 30 ADEERN C=CC[C@H]1N[C@H](C(C)C)COC1=O 238157063 573843198 /nfs/dbraw/zinc/84/31/98/573843198.db2.gz JCIFWNDNCUYXMP-BDAKNGLRSA-N 0 0 183.251 1.102 10 30 ADEERN CC[C@@H]1CC(=O)N(C[C@H](C)C#N)C1 87232026 573843290 /nfs/dbraw/zinc/84/32/90/573843290.db2.gz KOGUMOFDBCSNKG-RKDXNWHRSA-N 0 0 180.251 1.405 10 30 ADEERN C=CC[C@@H]1CCC(=O)[C@@H]2O[C@]12C 238536951 573843344 /nfs/dbraw/zinc/84/33/44/573843344.db2.gz UZYQXBXWCXLVTL-FKTZTGRPSA-N 0 0 166.220 1.699 10 30 ADEERN C[C@]1(C[C@@H]2CCCO2)CC[C@@H](C=O)O1 689858815 573843389 /nfs/dbraw/zinc/84/33/89/573843389.db2.gz ZYAWWEPGNDZYRZ-GARJFASQSA-N 0 0 198.262 1.692 10 30 ADEERN C=C(C)COCC[NH2+][C@H](C)CC#N 131344522 573843421 /nfs/dbraw/zinc/84/34/21/573843421.db2.gz CYWNEPJQRAFHMH-SNVBAGLBSA-N 0 0 182.267 1.471 10 30 ADEERN N#C[C@@H](C=O)c1ccc(F)c(F)c1 238535642 573843451 /nfs/dbraw/zinc/84/34/51/573843451.db2.gz OHUNOJGWFRSYKZ-ZETCQYMHSA-N 0 0 181.141 1.771 10 30 ADEERN CC[C@@H](C#N)N(C)Cc1ccccn1 43556335 573843548 /nfs/dbraw/zinc/84/35/48/573843548.db2.gz SZOGMHKABFTYEH-NSHDSACASA-N 0 0 189.262 1.816 10 30 ADEERN Cc1oc(C=O)cc1C#N 238537337 573843697 /nfs/dbraw/zinc/84/36/97/573843697.db2.gz LWRQVQOBJFMQPP-UHFFFAOYSA-N 0 0 135.122 1.272 10 30 ADEERN CC[C@@H](C#N)N(CC)C[C@@H]1CCCO1 43556557 573843743 /nfs/dbraw/zinc/84/37/43/573843743.db2.gz CSAFAXPDZIVONL-QWRGUYRKSA-N 0 0 196.294 1.789 10 30 ADEERN CC(=O)N[C@@H](C#N)C(C(C)C)C(C)C 308449800 573843763 /nfs/dbraw/zinc/84/37/63/573843763.db2.gz CYZCLKLCVUYHAP-JTQLQIEISA-N 0 0 196.294 1.943 10 30 ADEERN CC[C@@H]1CC(=O)N(C[C@@H](C)C#N)C1 87232024 573843766 /nfs/dbraw/zinc/84/37/66/573843766.db2.gz KOGUMOFDBCSNKG-DTWKUNHWSA-N 0 0 180.251 1.405 10 30 ADEERN C=C(C)CN[C@@H](CC)c1noc(C)n1 308760789 573843776 /nfs/dbraw/zinc/84/37/76/573843776.db2.gz XXCUDBFWZMYFJW-VIFPVBQESA-N 0 0 195.266 1.995 10 30 ADEERN C#CCN[C@H](C#N)[C@@H]1CCC[C@@H](C)C1 84343957 573843797 /nfs/dbraw/zinc/84/37/97/573843797.db2.gz JRRSXSQHPSKUOI-IJLUTSLNSA-N 0 0 190.290 1.928 10 30 ADEERN CC[C@H](C#N)SCCC(=O)OC 43557670 573843818 /nfs/dbraw/zinc/84/38/18/573843818.db2.gz FTBOSDJEGKOCHW-SSDOTTSWSA-N 0 0 187.264 1.585 10 30 ADEERN CC[C@@H](C#N)Oc1ccc(CO)cc1 43543022 573843889 /nfs/dbraw/zinc/84/38/89/573843889.db2.gz TUQZFLUZLVSHMV-JTQLQIEISA-N 0 0 191.230 1.860 10 30 ADEERN C=CCN(CCC)C(=O)C1(C#N)CC1 131354785 573843901 /nfs/dbraw/zinc/84/39/01/573843901.db2.gz UTGLFCMKANFYAJ-UHFFFAOYSA-N 0 0 192.262 1.715 10 30 ADEERN C=CCN(CC)C(=O)C1(C#N)CC1 131352920 573845650 /nfs/dbraw/zinc/84/56/50/573845650.db2.gz OEYGWUUYMZFVIH-UHFFFAOYSA-N 0 0 178.235 1.325 10 30 ADEERN CCc1cc(C)nc(C2(C#N)CC2)n1 258970773 573845536 /nfs/dbraw/zinc/84/55/36/573845536.db2.gz AGDHUYFONMGJCF-UHFFFAOYSA-N 0 0 187.246 1.903 10 30 ADEERN C=C1CC2(CC1=C)C(=O)CCC2=O 198618982 573845674 /nfs/dbraw/zinc/84/56/74/573845674.db2.gz GGYROBUNLIAOAJ-UHFFFAOYSA-N 0 0 176.215 1.811 10 30 ADEERN CC[C@H](C#N)OCCc1ccccn1 43557273 573844709 /nfs/dbraw/zinc/84/47/09/573844709.db2.gz LBOCAUSDHCBFAV-LLVKDONJSA-N 0 0 190.246 1.943 10 30 ADEERN C=C1C[C@@H](C(C)=O)[C@H](C(C)=O)C1 238160546 573844791 /nfs/dbraw/zinc/84/47/91/573844791.db2.gz RCXHEQPMYKXBAF-UWVGGRQHSA-N 0 0 166.220 1.747 10 30 ADEERN C=CCN(CCC)C(=O)CC(C)=O 131343156 573845678 /nfs/dbraw/zinc/84/56/78/573845678.db2.gz QGRAGQSSATUPRQ-UHFFFAOYSA-N 0 0 183.251 1.390 10 30 ADEERN C=C[C@@H](O)c1c(C)cccc1O 238536965 573844810 /nfs/dbraw/zinc/84/48/10/573844810.db2.gz IGLGTDVXJDWRFO-MRVPVSSYSA-N 0 0 164.204 1.920 10 30 ADEERN C=CCN(CC)C(=O)[C@@](C)(C#N)CC 131352418 573844811 /nfs/dbraw/zinc/84/48/11/573844811.db2.gz BWNYVCMXEJAZFF-LLVKDONJSA-N 0 0 194.278 1.961 10 30 ADEERN N#CCc1ccccc1C1(CO)CC1 259574042 573844838 /nfs/dbraw/zinc/84/48/38/573844838.db2.gz WRBIMBGNGASMKT-UHFFFAOYSA-N 0 0 187.242 1.777 10 30 ADEERN C=CCN(C(=O)CC(C)=O)C(C)(C)C 131343995 573844855 /nfs/dbraw/zinc/84/48/55/573844855.db2.gz JQSXGDNJQJGCTA-UHFFFAOYSA-N 0 0 197.278 1.779 10 30 ADEERN N#Cc1nc(C2CCCC2)[nH]c1C#N 72284426 573844865 /nfs/dbraw/zinc/84/48/65/573844865.db2.gz YSQKLIWHQYQRCK-UHFFFAOYSA-N 0 0 186.218 1.811 10 30 ADEERN CC(C)(O)C#CC(=O)c1ccco1 238167694 573844916 /nfs/dbraw/zinc/84/49/16/573844916.db2.gz FUHQXBUFIZWCOV-UHFFFAOYSA-N 0 0 178.187 1.237 10 30 ADEERN CC[C@@H](C#N)N(C)Cc1ccncc1 43556332 573844927 /nfs/dbraw/zinc/84/49/27/573844927.db2.gz PKPJOBDJZUYWKN-NSHDSACASA-N 0 0 189.262 1.816 10 30 ADEERN CC[C@H](C#N)S(=O)(=O)CC(C)C 43557725 573844955 /nfs/dbraw/zinc/84/49/55/573844955.db2.gz MUPSUHXUORNTII-MRVPVSSYSA-N 0 0 189.280 1.359 10 30 ADEERN C=CCN(CCC)C(=O)[C@H](C#N)CC 131355277 573844971 /nfs/dbraw/zinc/84/49/71/573844971.db2.gz APJVNJMCGLYZQK-JTQLQIEISA-N 0 0 194.278 1.961 10 30 ADEERN Nc1ccc2nc(CS)cn2c1 258159951 573844978 /nfs/dbraw/zinc/84/49/78/573844978.db2.gz BNINLXQDZCTDBE-UHFFFAOYSA-N 0 0 179.248 1.346 10 30 ADEERN [N-]=[N+]=Nc1n[nH]c2nccnc12 238537035 573845032 /nfs/dbraw/zinc/84/50/32/573845032.db2.gz QWUXAKNZPBLPMY-UHFFFAOYSA-N 0 0 161.128 1.295 10 30 ADEERN C=CCN(CC)C(=O)[C@@H](C#N)CC 131353745 573845034 /nfs/dbraw/zinc/84/50/34/573845034.db2.gz XROJCXFIUAEYKJ-SECBINFHSA-N 0 0 180.251 1.571 10 30 ADEERN Cn1c(N)c(CC#N)sc1=S 238535776 573845053 /nfs/dbraw/zinc/84/50/53/573845053.db2.gz DYCRKRAKPZTKQX-UHFFFAOYSA-N 0 0 185.277 1.464 10 30 ADEERN CC[C@H](C#N)N(CCCO)C(C)C 43556735 573845106 /nfs/dbraw/zinc/84/51/06/573845106.db2.gz RJFGAJPQPGMIGL-SNVBAGLBSA-N 0 0 184.283 1.381 10 30 ADEERN CC(C)[C@@H]1C[C@@H](O)C=C[C@@]1(C)C=O 238159897 573845137 /nfs/dbraw/zinc/84/51/37/573845137.db2.gz AOJULUBMODGDJF-DCAQKATOSA-N 0 0 182.263 1.785 10 30 ADEERN CC(C)C[C@@H]1OC[C@H](CC#N)O1 258970674 573845144 /nfs/dbraw/zinc/84/51/44/573845144.db2.gz YDZVWSBSJMPVGV-DTWKUNHWSA-N 0 0 169.224 1.688 10 30 ADEERN CC[C@H](C#N)OC[C@@H]1CCOC1 43557442 573845160 /nfs/dbraw/zinc/84/51/60/573845160.db2.gz CEZQMOLKIOOCCZ-RKDXNWHRSA-N 0 0 169.224 1.342 10 30 ADEERN C[Si](C)(C)CCOCOCC=O 238524443 573845187 /nfs/dbraw/zinc/84/51/87/573845187.db2.gz FSSHNZIHGMFLLB-UHFFFAOYSA-N 0 0 190.315 1.514 10 30 ADEERN CCOC1CCN([C@H](C#N)CC)CC1 43556433 573845201 /nfs/dbraw/zinc/84/52/01/573845201.db2.gz DRDYDIASFFOHOJ-JTQLQIEISA-N 0 0 196.294 1.789 10 30 ADEERN [N-]=[N+]=Nc1nccnc1-n1cccn1 238537122 573845710 /nfs/dbraw/zinc/84/57/10/573845710.db2.gz MBROHXQDBXTOLE-UHFFFAOYSA-N 0 0 187.166 1.604 10 30 ADEERN CC[C@@H](C#N)N(CCOC)CC(C)C 43556659 573845301 /nfs/dbraw/zinc/84/53/01/573845301.db2.gz FWBXZQQPCNDTJA-NSHDSACASA-N 0 0 198.310 1.893 10 30 ADEERN CC[C@@H](C#N)N1CCCC[C@@H]1CCO 43556118 573845318 /nfs/dbraw/zinc/84/53/18/573845318.db2.gz YMQNHRHJLZNSFN-WDEREUQCSA-N 0 0 196.294 1.525 10 30 ADEERN CCC[C@@H](C)Cn1cnc(C#N)n1 61842855 573845350 /nfs/dbraw/zinc/84/53/50/573845350.db2.gz RXXZUWWFEQLBHI-MRVPVSSYSA-N 0 0 178.239 1.586 10 30 ADEERN C=C1C(=O)N[C@@H](CC(C)C)[C@@H]1C 238159969 573845371 /nfs/dbraw/zinc/84/53/71/573845371.db2.gz RNJLFZPECZTKLY-APPZFPTMSA-N 0 0 167.252 1.723 10 30 ADEERN COCc1cc(F)c(OC)c(C#N)c1 258160766 573845419 /nfs/dbraw/zinc/84/54/19/573845419.db2.gz VDLPUOGGKDBSCG-UHFFFAOYSA-N 0 0 195.193 1.852 10 30 ADEERN Cc1c(F)ccc(O)c1CCC=O 258160625 573845429 /nfs/dbraw/zinc/84/54/29/573845429.db2.gz UZWINOKBQRTEOQ-UHFFFAOYSA-N 0 0 182.194 1.971 10 30 ADEERN C=C[C@H](O)c1c(C)cccc1O 238536182 573845496 /nfs/dbraw/zinc/84/54/96/573845496.db2.gz IGLGTDVXJDWRFO-QMMMGPOBSA-N 0 0 164.204 1.920 10 30 ADEERN C=CCN(CC)C(=O)[C@H](C#N)C(C)C 131354130 573845720 /nfs/dbraw/zinc/84/57/20/573845720.db2.gz BAVQJRSPFPYFJK-SNVBAGLBSA-N 0 0 194.278 1.817 10 30 ADEERN CC[C@@]1(C#N)C[C@@H]1C 258970342 573845636 /nfs/dbraw/zinc/84/56/36/573845636.db2.gz ICVXLMFDGQSSKH-BQBZGAKWSA-N 0 0 109.172 1.946 10 30 ADEERN O=CC#CC[C@H]1CCCS1 258158833 573848901 /nfs/dbraw/zinc/84/89/01/573848901.db2.gz KWEBYVAKJLHYLY-QMMMGPOBSA-N 0 0 154.234 1.474 10 30 ADEERN CC[C@H](C#N)N1CCCC[C@@H]1CCO 43556119 573848664 /nfs/dbraw/zinc/84/86/64/573848664.db2.gz YMQNHRHJLZNSFN-GHMZBOCLSA-N 0 0 196.294 1.525 10 30 ADEERN C=C(C)[C@H]1NC(=O)c2ccccc2O1 238152316 573848765 /nfs/dbraw/zinc/84/87/65/573848765.db2.gz PICATBMZPRQOIS-NSHDSACASA-N 0 0 189.214 1.711 10 30 ADEERN CC[C@@H](C#N)OC[C@H]1CCCCO1 43557121 573848784 /nfs/dbraw/zinc/84/87/84/573848784.db2.gz NYNKPNZZGWMBDI-VHSXEESVSA-N 0 0 183.251 1.874 10 30 ADEERN CC[C@H](C#N)N(C)Cc1cscn1 43556841 573847961 /nfs/dbraw/zinc/84/79/61/573847961.db2.gz KWJOEJBXNXUCSI-SECBINFHSA-N 0 0 195.291 1.877 10 30 ADEERN N#Cc1cc(C(F)F)cnc1C=O 238537719 573847988 /nfs/dbraw/zinc/84/79/88/573847988.db2.gz MSCLMKVSAQJBJU-UHFFFAOYSA-N 0 0 182.129 1.703 10 30 ADEERN CC[C@H]1CC(=O)N(CCS)C1 87232279 573848038 /nfs/dbraw/zinc/84/80/38/573848038.db2.gz ZFZRFOSJBWXDDT-ZETCQYMHSA-N 0 0 173.281 1.175 10 30 ADEERN CC[C@H](C#N)N(CCOC)C1CC1 43556637 573848040 /nfs/dbraw/zinc/84/80/40/573848040.db2.gz YEKSCVRVYCBISP-SECBINFHSA-N 0 0 182.267 1.399 10 30 ADEERN C#C/C(Cl)=C\Cl 238537650 573848042 /nfs/dbraw/zinc/84/80/42/573848042.db2.gz OMOOPCBKYFCRHM-ONEGZZNKSA-N 0 0 120.966 1.939 10 30 ADEERN CC(C)CN1C[C@H](CC#N)CC1=O 238152898 573848054 /nfs/dbraw/zinc/84/80/54/573848054.db2.gz OLMNHJJNHHYZLP-SECBINFHSA-N 0 0 180.251 1.405 10 30 ADEERN C=CCN(C)C(=O)[C@@H](C#N)CCC 131350674 573848086 /nfs/dbraw/zinc/84/80/86/573848086.db2.gz JSFUNINPTCGNSA-SECBINFHSA-N 0 0 180.251 1.571 10 30 ADEERN N#CC[C@@H]1CO[C@@H]([C@@H]2CCSC2)O1 258970693 573848096 /nfs/dbraw/zinc/84/80/96/573848096.db2.gz 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191.205 1.908 10 30 ADEERN C=CCN1CCCC[C@H]1CC#N 259212769 573851639 /nfs/dbraw/zinc/85/16/39/573851639.db2.gz JVYGHVFYGQKWMP-JTQLQIEISA-N 0 0 164.252 1.941 10 30 ADEERN O=C[C@@H]1CC=CCCC1 101239281 573851654 /nfs/dbraw/zinc/85/16/54/573851654.db2.gz PACYOUUKCNWIAI-MRVPVSSYSA-N 0 0 124.183 1.932 10 30 ADEERN CC(C)=CCOCC=O 238152814 573851768 /nfs/dbraw/zinc/85/17/68/573851768.db2.gz HGTBRFCKBUWQOP-UHFFFAOYSA-N 0 0 128.171 1.168 10 30 ADEERN C=CCO[C@@H](C)C(=O)O[C@H](C)CC 308454572 573851777 /nfs/dbraw/zinc/85/17/77/573851777.db2.gz FSVDNCKBLIIOBA-BDAKNGLRSA-N 0 0 186.251 1.919 10 30 ADEERN CC#CCCCCOC(=O)COC 308453787 573851857 /nfs/dbraw/zinc/85/18/57/573851857.db2.gz FFZCISQFYKHIRA-UHFFFAOYSA-N 0 0 184.235 1.370 10 30 ADEERN C=CCSc1nnc(CN(C)C)o1 308454452 573851895 /nfs/dbraw/zinc/85/18/95/573851895.db2.gz FOFHBPBMLYOXIY-UHFFFAOYSA-N 0 0 199.279 1.409 10 30 ADEERN O=C[C@H]1COc2ccc(F)cc21 258161792 573851942 /nfs/dbraw/zinc/85/19/42/573851942.db2.gz ROCOFEXEMKKVKX-LURJTMIESA-N 0 0 166.151 1.501 10 30 ADEERN C=CCN(CC)c1ccnc(C#N)c1 131365066 573852061 /nfs/dbraw/zinc/85/20/61/573852061.db2.gz GOWNKKYXTZOUPY-UHFFFAOYSA-N 0 0 187.246 1.966 10 30 ADEERN N#Cc1c2c(nn1C1CC1)CSC2 257887527 573852067 /nfs/dbraw/zinc/85/20/67/573852067.db2.gz WNOWMLJYEVIAJH-UHFFFAOYSA-N 0 0 191.259 1.836 10 30 ADEERN Cc1ccn2c(N)c(C#N)nc2c1 238539529 573852095 /nfs/dbraw/zinc/85/20/95/573852095.db2.gz LLFZNZXWWXZBNW-UHFFFAOYSA-N 0 0 172.191 1.097 10 30 ADEERN C[C@H](C=O)Oc1ccc([N+](=O)[O-])cc1 78222083 573852128 /nfs/dbraw/zinc/85/21/28/573852128.db2.gz GBBBBKJWGWKKIO-SSDOTTSWSA-N 0 0 195.174 1.561 10 30 ADEERN CCOc1ccc(NCC=O)cc1 78219608 573852168 /nfs/dbraw/zinc/85/21/68/573852168.db2.gz BFSWKCMBVMBSKK-UHFFFAOYSA-N 0 0 179.219 1.696 10 30 ADEERN C[C@@H](C#N)C[N@@H+]1CCC(C)(C)C1 87254222 573852173 /nfs/dbraw/zinc/85/21/73/573852173.db2.gz XGOBHKVDPGIUEE-VIFPVBQESA-N 0 0 166.268 1.878 10 30 ADEERN Cn1cnc2c(CCC=O)cccc21 258163084 573852214 /nfs/dbraw/zinc/85/22/14/573852214.db2.gz VFICDZIQHHMXDV-UHFFFAOYSA-N 0 0 188.230 1.705 10 30 ADEERN CN1CC(Oc2ccc(C#N)cc2)C1 258163145 573852298 /nfs/dbraw/zinc/85/22/98/573852298.db2.gz VHCJDYJHRICYHL-UHFFFAOYSA-N 0 0 188.230 1.251 10 30 ADEERN CC[C@H](/C(N)=N/O)[N@@H+]1CCC(C)(C)C1 87254700 573852321 /nfs/dbraw/zinc/85/23/21/573852321.db2.gz RGECLNOJRHXBOY-MRVPVSSYSA-N 0 0 199.298 1.243 10 30 ADEERN Cc1cn([C@@H]2CCOC2)cc1C#N 306456269 573852353 /nfs/dbraw/zinc/85/23/53/573852353.db2.gz SCWBXKINIHTOGE-SNVBAGLBSA-N 0 0 176.219 1.630 10 30 ADEERN N#Cc1c(N)nc2n1CCCCC2 84326705 573852359 /nfs/dbraw/zinc/85/23/59/573852359.db2.gz VLPHWRGINFEFJO-UHFFFAOYSA-N 0 0 176.223 1.063 10 30 ADEERN O=C[C@@H]1CCc2ccc(Cl)nc2O1 238530735 573852386 /nfs/dbraw/zinc/85/23/86/573852386.db2.gz AOYKUABXEFUTQD-ZETCQYMHSA-N 0 0 197.621 1.628 10 30 ADEERN CN(Cc1cc[nH]c1)CC1(C#N)CC1 258969627 573852389 /nfs/dbraw/zinc/85/23/89/573852389.db2.gz SRPFETWUSDGPKZ-UHFFFAOYSA-N 0 0 189.262 1.750 10 30 ADEERN O=C[C@H]1O[C@@H]1c1cccc(F)c1 238539615 573852402 /nfs/dbraw/zinc/85/24/02/573852402.db2.gz MWUWKZQTEIDRAL-RKDXNWHRSA-N 0 0 166.151 1.465 10 30 ADEERN N#CCc1ncc(C(F)F)cc1C#N 238541670 573852446 /nfs/dbraw/zinc/85/24/46/573852446.db2.gz RUYZXVMIMZPSNE-UHFFFAOYSA-N 0 0 193.156 1.957 10 30 ADEERN C=CCN(CC)c1cc(C#N)ccn1 131366760 573852560 /nfs/dbraw/zinc/85/25/60/573852560.db2.gz QASCKKZYIFSPQW-UHFFFAOYSA-N 0 0 187.246 1.966 10 30 ADEERN Cc1nc2c(n1C)C[C@@H](C=O)CC2 238540049 573852463 /nfs/dbraw/zinc/85/24/63/573852463.db2.gz YBCJTYRGETZXGH-QMMMGPOBSA-N 0 0 178.235 1.032 10 30 ADEERN CC(C)CC(=O)C#CN1CCCC1 259212374 573852569 /nfs/dbraw/zinc/85/25/69/573852569.db2.gz NVEJRTVNXBWSOZ-UHFFFAOYSA-N 0 0 179.263 1.658 10 30 ADEERN CNC(=O)Nc1cccc(F)c1C#N 135515933 573852583 /nfs/dbraw/zinc/85/25/83/573852583.db2.gz UUZLLBYCUMWNPR-UHFFFAOYSA-N 0 0 193.181 1.449 10 30 ADEERN Cc1ccc(-c2ncc(CC=O)o2)o1 257889252 573852601 /nfs/dbraw/zinc/85/26/01/573852601.db2.gz AYEGQPRFLPBCSH-UHFFFAOYSA-N 0 0 191.186 1.984 10 30 ADEERN C[C@H](C#N)NC[C@]1(C)CCCO1 87253229 573852611 /nfs/dbraw/zinc/85/26/11/573852611.db2.gz NYQNHEGKNNBDQI-BDAKNGLRSA-N 0 0 168.240 1.057 10 30 ADEERN O=C1CC[C@H](CCCO)C(=O)C1 224725298 573852641 /nfs/dbraw/zinc/85/26/41/573852641.db2.gz LMUJQBNVYFLMTF-ZETCQYMHSA-N 0 0 170.208 1.180 10 30 ADEERN CC#CCNCc1cnccc1OC 308455583 573854513 /nfs/dbraw/zinc/85/45/13/573854513.db2.gz CXIZJRQAYQXPGU-UHFFFAOYSA-N 0 0 190.246 1.203 10 30 ADEERN C=CCN(CC)c1cnc(C#N)cn1 131366973 573853432 /nfs/dbraw/zinc/85/34/32/573853432.db2.gz MWYTVUVLYDRIBU-UHFFFAOYSA-N 0 0 188.234 1.361 10 30 ADEERN N#Cc1nc2c(cc1F)CCN2 238541480 573853446 /nfs/dbraw/zinc/85/34/46/573853446.db2.gz AABHRNMFPZSGFP-UHFFFAOYSA-N 0 0 163.155 1.060 10 30 ADEERN O=C[C@H]1CCc2ccc(Cl)nc2O1 238530803 573853470 /nfs/dbraw/zinc/85/34/70/573853470.db2.gz AOYKUABXEFUTQD-SSDOTTSWSA-N 0 0 197.621 1.628 10 30 ADEERN N#CC(C#N)NNc1ccccc1 238539530 573853489 /nfs/dbraw/zinc/85/34/89/573853489.db2.gz GYTVUVHDMFYKGR-UHFFFAOYSA-N 0 0 172.191 1.019 10 30 ADEERN C=CC(=O)[C@](C)(O)CC(C)C 238167246 573853522 /nfs/dbraw/zinc/85/35/22/573853522.db2.gz SKNYGQBNVIKKQP-SECBINFHSA-N 0 0 156.225 1.539 10 30 ADEERN C=CCO[C@H](C)C(=O)O[C@@H](C)CC 308454574 573853629 /nfs/dbraw/zinc/85/36/29/573853629.db2.gz FSVDNCKBLIIOBA-DTWKUNHWSA-N 0 0 186.251 1.919 10 30 ADEERN CNC1=CC(=O)c2ccccc2OC1 101220987 573853641 /nfs/dbraw/zinc/85/36/41/573853641.db2.gz FQJYQXONIGBDNO-UHFFFAOYSA-N 0 0 189.214 1.365 10 30 ADEERN O=CCc1ccc2c(c1)OCCC2 257889353 573853664 /nfs/dbraw/zinc/85/36/64/573853664.db2.gz NEAVEUKHJOVSAI-UHFFFAOYSA-N 0 0 176.215 1.753 10 30 ADEERN Cc1nn2cc(F)cnc2c1C#N 238539132 573853724 /nfs/dbraw/zinc/85/37/24/573853724.db2.gz YBLWFTNQNVOWRY-UHFFFAOYSA-N 0 0 176.154 1.049 10 30 ADEERN O=C[C@@H]1O[C@@H]1c1cccc(F)c1 238539637 573853799 /nfs/dbraw/zinc/85/37/99/573853799.db2.gz MWUWKZQTEIDRAL-DTWKUNHWSA-N 0 0 166.151 1.465 10 30 ADEERN C[C@@H](C#N)NC[C@]1(C)CCCO1 87253227 573853916 /nfs/dbraw/zinc/85/39/16/573853916.db2.gz NYQNHEGKNNBDQI-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN C=C(C)[C@]1(C)C[C@@H]1NC(N)=O 238153652 573853947 /nfs/dbraw/zinc/85/39/47/573853947.db2.gz FPHCIXHEXUAVNL-XPUUQOCRSA-N 0 0 154.213 1.009 10 30 ADEERN C=CC(C)(C)[C@@H](O)C1=CCCO1 238153441 573854016 /nfs/dbraw/zinc/85/40/16/573854016.db2.gz IIBSACNLBLLKSK-VIFPVBQESA-N 0 0 168.236 1.864 10 30 ADEERN CC(=O)C#C[C@](C)(O)CC(C)C 238167168 573854094 /nfs/dbraw/zinc/85/40/94/573854094.db2.gz BAROZNNKXLAWDG-JTQLQIEISA-N 0 0 168.236 1.376 10 30 ADEERN C=Cc1ccccc1[C@@H](O)[C@@H](O)C=C 308454370 573854137 /nfs/dbraw/zinc/85/41/37/573854137.db2.gz VAGRRWMBBBGIGK-NWDGAFQWSA-N 0 0 190.242 1.910 10 30 ADEERN COc1ccc([C@H](CC=O)OC)cc1 78222054 573854168 /nfs/dbraw/zinc/85/41/68/573854168.db2.gz UFQIWVBDUBTHQM-NSHDSACASA-N 0 0 194.230 1.972 10 30 ADEERN CC(=O)[C@@H]1CC[C@@H]1C#N 238166131 573854275 /nfs/dbraw/zinc/85/42/75/573854275.db2.gz PAVRSKGXRXCRIF-RQJHMYQMSA-N 0 0 123.155 1.125 10 30 ADEERN CCN1CCc2c(CC=O)cccc21 258154241 573854290 /nfs/dbraw/zinc/85/42/90/573854290.db2.gz NIWLKJIAJZUJMK-UHFFFAOYSA-N 0 0 189.258 1.810 10 30 ADEERN O=C[C@H](F)c1ccc2c(c1)CCO2 257889344 573854296 /nfs/dbraw/zinc/85/42/96/573854296.db2.gz NDOJNJGWSKHVBR-VIFPVBQESA-N 0 0 180.178 1.831 10 30 ADEERN O=CCCc1cc(F)c(O)c(F)c1 258163086 573854297 /nfs/dbraw/zinc/85/42/97/573854297.db2.gz VFIMZJMNKMATFQ-UHFFFAOYSA-N 0 0 186.157 1.802 10 30 ADEERN Cc1ccc(C#N)c2c1OCCC2=O 238543029 573854357 /nfs/dbraw/zinc/85/43/57/573854357.db2.gz JGFLTOIYOCFWSQ-UHFFFAOYSA-N 0 0 187.198 1.832 10 30 ADEERN Cc1ccc(C#N)c(NC(N)=O)c1 238542273 573854515 /nfs/dbraw/zinc/85/45/15/573854515.db2.gz LIYPVPPAJDIWER-UHFFFAOYSA-N 0 0 175.191 1.357 10 30 ADEERN C#C[C@H](O)CC=C(C)C 238154577 573855261 /nfs/dbraw/zinc/85/52/61/573855261.db2.gz POIOMGRWSUXEMR-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN C=C1C[C@H]1C(=O)Nc1cc(C)ccn1 238542573 573855270 /nfs/dbraw/zinc/85/52/70/573855270.db2.gz XSSVUSLTQFNREN-SECBINFHSA-N 0 0 188.230 1.905 10 30 ADEERN Cc1ccnc(NC2=CC(=O)CO2)c1 238542818 573855414 /nfs/dbraw/zinc/85/54/14/573855414.db2.gz DFBDFUDEAPDSSC-UHFFFAOYSA-N 0 0 190.202 1.243 10 30 ADEERN O=C1CC[C@@H](CCCO)C(=O)C1 224725251 573855457 /nfs/dbraw/zinc/85/54/57/573855457.db2.gz LMUJQBNVYFLMTF-SSDOTTSWSA-N 0 0 170.208 1.180 10 30 ADEERN Nc1cccn2c(CS)cnc12 258437332 573855469 /nfs/dbraw/zinc/85/54/69/573855469.db2.gz DYSZQPODDMHMCV-UHFFFAOYSA-N 0 0 179.248 1.346 10 30 ADEERN CC(=O)[C@@H]1CC[C@H](C=O)C1 238166735 573855525 /nfs/dbraw/zinc/85/55/25/573855525.db2.gz NYHUBBCBHGLGBB-JGVFFNPUSA-N 0 0 140.182 1.191 10 30 ADEERN C=CCO[C@H](C)C(=O)O[C@H](C)CC 308454577 573855534 /nfs/dbraw/zinc/85/55/34/573855534.db2.gz FSVDNCKBLIIOBA-RKDXNWHRSA-N 0 0 186.251 1.919 10 30 ADEERN CC1=NC(=O)OC1(C)C 238166771 573855562 /nfs/dbraw/zinc/85/55/62/573855562.db2.gz LZTAEONMYUUEOO-UHFFFAOYSA-N 0 0 127.143 1.019 10 30 ADEERN Cc1cccn2nc(CCS)nc12 259624249 573855596 /nfs/dbraw/zinc/85/55/96/573855596.db2.gz WFYWNMGVZOVPHZ-UHFFFAOYSA-N 0 0 193.275 1.510 10 30 ADEERN O=C[C@H]1CC=CCCC1 101239280 573855605 /nfs/dbraw/zinc/85/56/05/573855605.db2.gz PACYOUUKCNWIAI-QMMMGPOBSA-N 0 0 124.183 1.932 10 30 ADEERN COc1ccc([C@@H](CC=O)OC)cc1 78222053 573855620 /nfs/dbraw/zinc/85/56/20/573855620.db2.gz UFQIWVBDUBTHQM-LLVKDONJSA-N 0 0 194.230 1.972 10 30 ADEERN C=C(C)[C@]1(CO)COC(C)(C)O1 238154126 573856216 /nfs/dbraw/zinc/85/62/16/573856216.db2.gz GNOYQSVAPBQDMG-VIFPVBQESA-N 0 0 172.224 1.077 10 30 ADEERN Cc1ccc(C#N)c([C@@H](N)CC#N)c1 238542517 573855692 /nfs/dbraw/zinc/85/56/92/573855692.db2.gz WEPILHQRSJMRMF-NSHDSACASA-N 0 0 185.230 1.780 10 30 ADEERN C=CCCN1C(=O)OC(C)(C)[C@H]1O 238166591 573855697 /nfs/dbraw/zinc/85/56/97/573855697.db2.gz PPPJETTYDAIVGH-SSDOTTSWSA-N 0 0 185.223 1.112 10 30 ADEERN N#CCc1c(F)c([O-])cc(F)c1F 258157985 573855700 /nfs/dbraw/zinc/85/57/00/573855700.db2.gz UTPPWWQGLUSJOQ-UHFFFAOYSA-N 0 0 187.120 1.876 10 30 ADEERN C=CC[C@]1(C)C(=O)N[C@@H](C(C)C)C1=O 238166423 573855711 /nfs/dbraw/zinc/85/57/11/573855711.db2.gz ITOFEOLOYSIJRN-KWQFWETISA-N 0 0 195.262 1.292 10 30 ADEERN C[C@H](C#N)C[N@@H+]1CCC(C)(C)C1 87254220 573855740 /nfs/dbraw/zinc/85/57/40/573855740.db2.gz XGOBHKVDPGIUEE-SECBINFHSA-N 0 0 166.268 1.878 10 30 ADEERN N#Cc1cc(F)cc2c1CNC2 238542061 573855742 /nfs/dbraw/zinc/85/57/42/573855742.db2.gz DUXMZMSLUKYQTR-UHFFFAOYSA-N 0 0 162.167 1.301 10 30 ADEERN Cc1ccc(C#N)c(NN)c1 238542304 573855764 /nfs/dbraw/zinc/85/57/64/573855764.db2.gz ALTNSXITIWIALK-UHFFFAOYSA-N 0 0 147.181 1.152 10 30 ADEERN C=CC[C@@]1(C)C(=O)N[C@@H](C(C)C)C1=O 238166780 573855766 /nfs/dbraw/zinc/85/57/66/573855766.db2.gz ITOFEOLOYSIJRN-GZMMTYOYSA-N 0 0 195.262 1.292 10 30 ADEERN CC(=O)[C@@H]1CC[C@@]1(C)CC=O 238166495 573855804 /nfs/dbraw/zinc/85/58/04/573855804.db2.gz KXHFYKRXYSYDKR-IUCAKERBSA-N 0 0 154.209 1.581 10 30 ADEERN Cc1ccc(C#N)c([C@H](N)CC#N)c1 238542774 573855808 /nfs/dbraw/zinc/85/58/08/573855808.db2.gz WEPILHQRSJMRMF-LLVKDONJSA-N 0 0 185.230 1.780 10 30 ADEERN CC(=O)[C@@H]1CC[C@]1(C)CC=O 238167228 573855864 /nfs/dbraw/zinc/85/58/64/573855864.db2.gz KXHFYKRXYSYDKR-DTWKUNHWSA-N 0 0 154.209 1.581 10 30 ADEERN C=C(C)C(=O)/C=C\C 101234844 573855883 /nfs/dbraw/zinc/85/58/83/573855883.db2.gz GATZTNGEYJDPIG-PLNGDYQASA-N 0 0 110.156 1.708 10 30 ADEERN Cc1ccc(C#N)c(C=O)c1O 238541960 573855909 /nfs/dbraw/zinc/85/59/09/573855909.db2.gz UWXOZASAKNBWPR-UHFFFAOYSA-N 0 0 161.160 1.385 10 30 ADEERN O=CCc1nc(C2CCCCC2)no1 258156450 573855922 /nfs/dbraw/zinc/85/59/22/573855922.db2.gz WNJDAGTZSKHVPO-UHFFFAOYSA-N 0 0 194.234 1.859 10 30 ADEERN C=CCN(CC)c1nccnc1C#N 131365904 573855932 /nfs/dbraw/zinc/85/59/32/573855932.db2.gz SAEZUBAUGOKKDC-UHFFFAOYSA-N 0 0 188.234 1.361 10 30 ADEERN C=C(CCO)[C@H]1CCSC1 258163468 573855934 /nfs/dbraw/zinc/85/59/34/573855934.db2.gz KZTRUKOPLAIXQU-QMMMGPOBSA-N 0 0 158.266 1.678 10 30 ADEERN C=CCN(CC)c1nnccc1C#N 131366129 573856010 /nfs/dbraw/zinc/85/60/10/573856010.db2.gz JJGRUWJCTYXPBK-UHFFFAOYSA-N 0 0 188.234 1.361 10 30 ADEERN C=C(CC(=O)[O-])C[C@H]1CCC[N@@H+](C)C1 258156417 573856027 /nfs/dbraw/zinc/85/60/27/573856027.db2.gz KQKODHXNQVHQFU-SNVBAGLBSA-N 0 0 197.278 1.749 10 30 ADEERN C=CCN(CC)c1cnccc1C#N 131365533 573856028 /nfs/dbraw/zinc/85/60/28/573856028.db2.gz ROGBUCLAFNGJFM-UHFFFAOYSA-N 0 0 187.246 1.966 10 30 ADEERN Cc1ccc(C#N)c2c1NCCC2=O 238542999 573856049 /nfs/dbraw/zinc/85/60/49/573856049.db2.gz ZUVFVXOIUIWYLC-UHFFFAOYSA-N 0 0 186.214 1.865 10 30 ADEERN C=C(C)[C@]1(C)CSC(=O)N1 238153531 573856055 /nfs/dbraw/zinc/85/60/55/573856055.db2.gz HVBAEEBWDPUNIO-ZETCQYMHSA-N 0 0 157.238 1.778 10 30 ADEERN C=C(C)[C@]1(O)CCCCCC1=O 238154265 573856086 /nfs/dbraw/zinc/85/60/86/573856086.db2.gz YPJICNCUMPSZCJ-SNVBAGLBSA-N 0 0 168.236 1.827 10 30 ADEERN C=CC(C)(C)[C@H](O)C1=CCCO1 238154285 573856118 /nfs/dbraw/zinc/85/61/18/573856118.db2.gz IIBSACNLBLLKSK-SECBINFHSA-N 0 0 168.236 1.864 10 30 ADEERN C=C[C@H]([NH3+])c1cccc(C)c1C(=O)[O-] 238542020 573856120 /nfs/dbraw/zinc/85/61/20/573856120.db2.gz PZDNKHIOKGXFQE-VIFPVBQESA-N 0 0 191.230 1.879 10 30 ADEERN 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/nfs/dbraw/zinc/86/24/82/573862482.db2.gz DTIMMOALUJPGGI-UHFFFAOYSA-N 0 0 174.163 1.131 10 30 ADEERN Cc1nc(N)c(C#N)c(C#N)c1C 238546154 573862507 /nfs/dbraw/zinc/86/25/07/573862507.db2.gz WVFWQGMVRRKCHP-UHFFFAOYSA-N 0 0 172.191 1.024 10 30 ADEERN C=CC[C@H](C)[C@]1(CO)CCCOC1 715029256 573862511 /nfs/dbraw/zinc/86/25/11/573862511.db2.gz MNYJERHMSBZNBO-QWRGUYRKSA-N 0 0 184.279 1.988 10 30 ADEERN C=C1C(=O)NC[C@@H]1c1ccc(C)cc1 238546957 573862539 /nfs/dbraw/zinc/86/25/39/573862539.db2.gz KRVIXXHUMJCNST-NSHDSACASA-N 0 0 187.242 1.765 10 30 ADEERN CC(C)[C@@H]1OC(=O)C=C[C@@H]1CC=O 238169954 573862580 /nfs/dbraw/zinc/86/25/80/573862580.db2.gz JKSQUHKALFZWHG-SCZZXKLOSA-N 0 0 182.219 1.329 10 30 ADEERN Cc1c(CC#N)cc[nH]c1=O 238547935 573862638 /nfs/dbraw/zinc/86/26/38/573862638.db2.gz DPLKUZSHJZYLGZ-UHFFFAOYSA-N 0 0 148.165 1.162 10 30 ADEERN Cc1ccc(C(=O)C#N)s1 238547657 573862644 /nfs/dbraw/zinc/86/26/44/573862644.db2.gz PVSNBZCWQYVZBO-UHFFFAOYSA-N 0 0 151.190 1.763 10 30 ADEERN CC(=O)[C@@H]1C[C@H]1C1=CC(=O)CCC1 238170370 573862649 /nfs/dbraw/zinc/86/26/49/573862649.db2.gz OIZSFRGXJZFAJW-QWRGUYRKSA-N 0 0 178.231 1.891 10 30 ADEERN C=CC[C@H](C)[C@@H](O)[C@]1(C)CCOC1 715030250 573862695 /nfs/dbraw/zinc/86/26/95/573862695.db2.gz QCQGADSPOJGWKG-HBNTYKKESA-N 0 0 184.279 1.986 10 30 ADEERN CCCc1c[nH]c(C2(C#N)COC2)n1 259214177 573862700 /nfs/dbraw/zinc/86/27/00/573862700.db2.gz YPFDAEVEMTXZMI-UHFFFAOYSA-N 0 0 191.234 1.154 10 30 ADEERN N#CCc1cnc2cc(F)ccn12 238546369 573862743 /nfs/dbraw/zinc/86/27/43/573862743.db2.gz QDCVROCXRHNSSF-UHFFFAOYSA-N 0 0 175.166 1.539 10 30 ADEERN Cc1c(C#N)c(C(F)F)c[nH]c1=O 238546767 573862767 /nfs/dbraw/zinc/86/27/67/573862767.db2.gz QUVQFNJDXXIWDE-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN Cc1ncc(C#N)n1C[C@H]1CCCO1 259214175 573862788 /nfs/dbraw/zinc/86/27/88/573862788.db2.gz AWADJQKYCYSVRZ-SNVBAGLBSA-N 0 0 191.234 1.242 10 30 ADEERN CC(C)C[C@@]1(C)OC=CC1=O 238171155 573862796 /nfs/dbraw/zinc/86/27/96/573862796.db2.gz 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573867984 /nfs/dbraw/zinc/86/79/84/573867984.db2.gz UGQBNGILQHWCJT-SECBINFHSA-N 0 0 189.218 1.439 10 30 ADEERN Cc1nc(N)cc(C(F)F)c1C#N 238549021 573868039 /nfs/dbraw/zinc/86/80/39/573868039.db2.gz AVWIFUUGVIXWOR-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN CC[C@H](C)[C@@H](C)n1cnc(C#N)n1 306339612 573868040 /nfs/dbraw/zinc/86/80/40/573868040.db2.gz KJWLVQGCAWHEQQ-JGVFFNPUSA-N 0 0 178.239 1.757 10 30 ADEERN CC(C)Nc1nc[nH]c1C#N 238162315 573868045 /nfs/dbraw/zinc/86/80/45/573868045.db2.gz GCABXHYSHMOFEX-UHFFFAOYSA-N 0 0 150.185 1.102 10 30 ADEERN C=CC[C@H](C)[C@@H](O)CCn1cccn1 715032115 573868053 /nfs/dbraw/zinc/86/80/53/573868053.db2.gz ZXTNXLWDPUWNDG-QWRGUYRKSA-N 0 0 194.278 1.846 10 30 ADEERN CC(=O)[C@@H]1CCC=C[C@H]1CC=O 238162759 573868088 /nfs/dbraw/zinc/86/80/88/573868088.db2.gz XERSOYIBPGMNOS-UWVGGRQHSA-N 0 0 166.220 1.747 10 30 ADEERN O=C[C@]1(O)CCCc2cc(O)ccc21 257891670 573868179 /nfs/dbraw/zinc/86/81/79/573868179.db2.gz XEROTKSOQYGXNE-LLVKDONJSA-N 0 0 192.214 1.115 10 30 ADEERN 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573869584 /nfs/dbraw/zinc/86/95/84/573869584.db2.gz GSYKXPIGWHKQPK-ZETCQYMHSA-N 0 0 195.247 1.107 10 30 ADEERN NC=C1Cc2ccc(F)cc2C1=O 238550105 573869659 /nfs/dbraw/zinc/86/96/59/573869659.db2.gz MVVAROQCKGQJFV-FNORWQNLSA-N 0 0 177.178 1.407 10 30 ADEERN C#CC1=C(C#C)C[C@H](C(C)=O)CC1 238161951 573869689 /nfs/dbraw/zinc/86/96/89/573869689.db2.gz XZSZWKNBVVPCEP-GFCCVEGCSA-N 0 0 172.227 1.939 10 30 ADEERN N#C[C@H]1CCCCN1CC1CC1 79811692 573869729 /nfs/dbraw/zinc/86/97/29/573869729.db2.gz ARRGOGAPTLYSQO-SNVBAGLBSA-N 0 0 164.252 1.774 10 30 ADEERN Cc1ccc([C@H]2O[C@@H]2C=O)cc1C 238550101 573869839 /nfs/dbraw/zinc/86/98/39/573869839.db2.gz ZRMHFNDHZWWJNS-GHMZBOCLSA-N 0 0 176.215 1.942 10 30 ADEERN CC(=O)OCc1ccc(F)c(C#N)c1 238172403 573869842 /nfs/dbraw/zinc/86/98/42/573869842.db2.gz HXZXKOOBEUOXEB-UHFFFAOYSA-N 0 0 193.177 1.760 10 30 ADEERN C=CC(=O)[C@@](C)(O)CC(C)C 238162140 573869847 /nfs/dbraw/zinc/86/98/47/573869847.db2.gz SKNYGQBNVIKKQP-VIFPVBQESA-N 0 0 156.225 1.539 10 30 ADEERN 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ADEERN CC1(CC[C@](C)(C#N)C=O)OCCO1 238172394 573870112 /nfs/dbraw/zinc/87/01/12/573870112.db2.gz JBSVXVQHPJQRMK-SECBINFHSA-N 0 0 197.234 1.258 10 30 ADEERN NC=CC(=O)c1cccc(Cl)c1 238549682 573870128 /nfs/dbraw/zinc/87/01/28/573870128.db2.gz DYCLPQIOEPYACW-SNAWJCMRSA-N 0 0 181.622 1.995 10 30 ADEERN C=CC[C@H](C)[N@@H+]1CCC[C@H](C(=O)[O-])C1 715038329 573870991 /nfs/dbraw/zinc/87/09/91/573870991.db2.gz UZWIVZYJLMMAEX-UWVGGRQHSA-N 0 0 197.278 1.748 10 30 ADEERN CC1=C(C)C(=O)C(NC(C)C)=CC1=O 238162787 573870232 /nfs/dbraw/zinc/87/02/32/573870232.db2.gz RVVCADYTJCVJPK-UHFFFAOYSA-N 0 0 193.246 1.357 10 30 ADEERN N#CCc1ccc(C#N)cc1C#N 238550353 573870291 /nfs/dbraw/zinc/87/02/91/573870291.db2.gz ZSKMMSNUSOKUOB-UHFFFAOYSA-N 0 0 167.171 1.496 10 30 ADEERN C#CCCC(=O)c1ccc(OC)nc1 308459571 573870300 /nfs/dbraw/zinc/87/03/00/573870300.db2.gz CWVKOGIRPVWNFC-UHFFFAOYSA-N 0 0 189.214 1.686 10 30 ADEERN Cc1nc(N)ccc1CC#N 238550240 573870304 /nfs/dbraw/zinc/87/03/04/573870304.db2.gz JDCIYBQMYQEIMX-UHFFFAOYSA-N 0 0 147.181 1.038 10 30 ADEERN C=CC[C@H](C)[C@@H](O)c1ccn(C)n1 715036716 573870880 /nfs/dbraw/zinc/87/08/80/573870880.db2.gz PQHLREDWXUOIKL-WCBMZHEXSA-N 0 0 180.251 1.666 10 30 ADEERN Cc1cc(N)ccc1-n1cnc(C#N)n1 61841572 573870413 /nfs/dbraw/zinc/87/04/13/573870413.db2.gz HNUKZAANXIJSCN-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN Cc1ccc([C@H]2N[C@H](C=O)CO2)cc1 238549857 573870587 /nfs/dbraw/zinc/87/05/87/573870587.db2.gz OOKYOXYULDSOIO-MNOVXSKESA-N 0 0 191.230 1.181 10 30 ADEERN CC(C)[C@@H]1C[C@H](CC=O)O[C@@H](C)O1 238161919 573870629 /nfs/dbraw/zinc/87/06/29/573870629.db2.gz OHBWBINEHDYANX-UTLUCORTSA-N 0 0 186.251 1.752 10 30 ADEERN N#Cc1ccnc([N+](=O)[O-])c1C(F)F 238550266 573870642 /nfs/dbraw/zinc/87/06/42/573870642.db2.gz QAYSQZMTSRZVSX-UHFFFAOYSA-N 0 0 199.116 1.799 10 30 ADEERN CC(C)(C=O)CC1(C)OCCO1 238162703 573870673 /nfs/dbraw/zinc/87/06/73/573870673.db2.gz TVWACFSTAZXQAM-UHFFFAOYSA-N 0 0 172.224 1.365 10 30 ADEERN C=C=C(C)C(=O)C=C 238162720 573870715 /nfs/dbraw/zinc/87/07/15/573870715.db2.gz CCRDCEUTJGMTMJ-UHFFFAOYSA-N 0 0 108.140 1.473 10 30 ADEERN N#C[C@](Cl)(C=O)c1ccccc1 238555684 573870779 /nfs/dbraw/zinc/87/07/79/573870779.db2.gz CLQDYPHKOLKYJM-VIFPVBQESA-N 0 0 179.606 1.843 10 30 ADEERN C=CC[N@H+](C)CCNCC(F)(F)F 131433470 573872133 /nfs/dbraw/zinc/87/21/33/573872133.db2.gz QYMYVMBYFIKHPR-UHFFFAOYSA-N 0 0 196.216 1.256 10 30 ADEERN C=CC[C@H](C)[C@@H](O)c1csnn1 715037379 573872052 /nfs/dbraw/zinc/87/20/52/573872052.db2.gz RQBZFYLCCHPFDU-POYBYMJQSA-N 0 0 184.264 1.784 10 30 ADEERN C=CC[C@H](C)[C@H](O)c1csnn1 715037383 573872059 /nfs/dbraw/zinc/87/20/59/573872059.db2.gz RQBZFYLCCHPFDU-XPUUQOCRSA-N 0 0 184.264 1.784 10 30 ADEERN CCOCn1c(C)c(C#N)ccc1=O 306345973 573871886 /nfs/dbraw/zinc/87/18/86/573871886.db2.gz OYHAHUBQLLHCBB-UHFFFAOYSA-N 0 0 192.218 1.022 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@@H](CC)OC 715036621 573872075 /nfs/dbraw/zinc/87/20/75/573872075.db2.gz OKUWSFWLTCIDSQ-AEJSXWLSSA-N 0 0 172.268 1.985 10 30 ADEERN O=C[C@@]1(O)CCCc2cc(O)ccc21 257891674 573871961 /nfs/dbraw/zinc/87/19/61/573871961.db2.gz XEROTKSOQYGXNE-NSHDSACASA-N 0 0 192.214 1.115 10 30 ADEERN CC1(C)OC(=O)C=C(CCC=O)O1 238165279 573872011 /nfs/dbraw/zinc/87/20/11/573872011.db2.gz PQELQQPAVAPYKQ-UHFFFAOYSA-N 0 0 184.191 1.159 10 30 ADEERN CC(=C=O)C(=O)c1ccccc1 238164567 573872021 /nfs/dbraw/zinc/87/20/21/573872021.db2.gz ACLDGZYZEVTEFW-UHFFFAOYSA-N 0 0 160.172 1.647 10 30 ADEERN Cc1ccc([C@H]2O[C@@]2(C#N)CN)cc1 238550212 573872033 /nfs/dbraw/zinc/87/20/33/573872033.db2.gz GGCABDYONIPPCT-GHMZBOCLSA-N 0 0 188.230 1.287 10 30 ADEERN CC1(C)OC[C@H]2C(=O)C=C[C@H]21 238176361 573879123 /nfs/dbraw/zinc/87/91/23/573879123.db2.gz MAKUAPYRVAWAJN-RNFRBKRXSA-N 0 0 152.193 1.167 10 30 ADEERN CC(C)Oc1cncc(CC#N)c1 238163563 573873075 /nfs/dbraw/zinc/87/30/75/573873075.db2.gz XQTYOUIRHSHVDP-UHFFFAOYSA-N 0 0 176.219 1.935 10 30 ADEERN C#C[C@@]1(O)CCCC[C@H]1C(C)=O 238164340 573873148 /nfs/dbraw/zinc/87/31/48/573873148.db2.gz 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/nfs/dbraw/zinc/87/35/22/573873522.db2.gz VYXLOLMWSWXPLZ-SECBINFHSA-N 0 0 198.335 1.662 10 30 ADEERN C=CC[C@H](C)[C@]1(O)COC[C@@H]1CC 715036616 573873546 /nfs/dbraw/zinc/87/35/46/573873546.db2.gz OEKJIDAPJBQUEV-GARJFASQSA-N 0 0 184.279 1.986 10 30 ADEERN C=C=C(C)[C@@](C)(C=O)N1CCOCC1 238163469 573873724 /nfs/dbraw/zinc/87/37/24/573873724.db2.gz WBAAXIREOXVMQB-LLVKDONJSA-N 0 0 195.262 1.007 10 30 ADEERN CC#CC(=O)Nc1ccccc1 37632158 573873772 /nfs/dbraw/zinc/87/37/72/573873772.db2.gz DJPMQZYAASTXEP-UHFFFAOYSA-N 0 0 159.188 1.648 10 30 ADEERN CC(=O)[C@@H]1CCCC[C@@H]1CC=O 238163813 573873773 /nfs/dbraw/zinc/87/37/73/573873773.db2.gz IWYZWGBEUJSIQM-ZJUUUORDSA-N 0 0 168.236 1.971 10 30 ADEERN COc1ccccc1[C@H](CO)CS 258169574 573874790 /nfs/dbraw/zinc/87/47/90/573874790.db2.gz NXGVWPAKVGFBRD-MRVPVSSYSA-N 0 0 198.287 1.701 10 30 ADEERN N#C[C@@H](C(N)=O)C1CCCCCCC1 238551275 573877085 /nfs/dbraw/zinc/87/70/85/573877085.db2.gz NTJWZKYTNMSVBJ-SNVBAGLBSA-N 0 0 194.278 1.972 10 30 ADEERN C=C(C)[C@H](O)CC[C@@H](C)CO 238370789 573877127 /nfs/dbraw/zinc/87/71/27/573877127.db2.gz PZTDZGXLIZIJHP-RKDXNWHRSA-N 0 0 158.241 1.332 10 30 ADEERN CO/C(=C/N(C)C)C(=O)c1ccco1 308460704 573876502 /nfs/dbraw/zinc/87/65/02/573876502.db2.gz QDKOECFSCNDDGT-VQHVLOKHSA-N 0 0 195.218 1.512 10 30 ADEERN C[NH2+][C@H](C)C(C)(C)C#N 259578823 573876515 /nfs/dbraw/zinc/87/65/15/573876515.db2.gz XBYNUXNXHAWOBI-ZCFIWIBFSA-N 0 0 126.203 1.144 10 30 ADEERN N#CCc1nccc2ccoc12 238551363 573876528 /nfs/dbraw/zinc/87/65/28/573876528.db2.gz RYUBCWBDZGLBOM-UHFFFAOYSA-N 0 0 158.160 1.894 10 30 ADEERN C=C[C@@H](O)CC#CCC 238176613 573876542 /nfs/dbraw/zinc/87/65/42/573876542.db2.gz QFVCPWRWPKBLNR-MRVPVSSYSA-N 0 0 124.183 1.337 10 30 ADEERN N#CCc1cc2cnoc2cn1 238552153 573876545 /nfs/dbraw/zinc/87/65/45/573876545.db2.gz XTQSZEWDYURZSS-UHFFFAOYSA-N 0 0 159.148 1.289 10 30 ADEERN C[C@H](C#N)N(C)C(=O)NC1CCCC1 87312193 573876546 /nfs/dbraw/zinc/87/65/46/573876546.db2.gz MOJGAOJJYKMPBI-MRVPVSSYSA-N 0 0 195.266 1.482 10 30 ADEERN C=C(CO)C1CCC(C)(O)CC1 238176240 573876553 /nfs/dbraw/zinc/87/65/53/573876553.db2.gz ABXQUIALISUWHJ-UHFFFAOYSA-N 0 0 170.252 1.476 10 30 ADEERN N#CCc1nccc2cnccc12 238551397 573876633 /nfs/dbraw/zinc/87/66/33/573876633.db2.gz RBZXYRUSAVNTQS-UHFFFAOYSA-N 0 0 169.187 1.696 10 30 ADEERN CC(C)C[C@]1(C)OC=CC1=O 238165508 573876625 /nfs/dbraw/zinc/87/66/25/573876625.db2.gz RGNAYNFIZSVMGP-VIFPVBQESA-N 0 0 154.209 1.904 10 30 ADEERN C[C@@H](C=O)Cc1ncn(CC2CC2)n1 714766178 573877147 /nfs/dbraw/zinc/87/71/47/573877147.db2.gz QWWDWDSVUAANIO-MRVPVSSYSA-N 0 0 193.250 1.066 10 30 ADEERN N#CCc1ccnc(C#N)c1C(F)F 238555973 573876651 /nfs/dbraw/zinc/87/66/51/573876651.db2.gz MROJDLGXEAWATR-UHFFFAOYSA-N 0 0 193.156 1.957 10 30 ADEERN C=C(CC)COC(=O)[C@H](CC)OC 308460401 573876694 /nfs/dbraw/zinc/87/66/94/573876694.db2.gz HHAZAXGMRXSFSZ-VIFPVBQESA-N 0 0 186.251 1.921 10 30 ADEERN N#CCNc1ccn(-c2ccccc2)n1 308897581 573876807 /nfs/dbraw/zinc/87/68/07/573876807.db2.gz ATWKCKMRKGCKGO-UHFFFAOYSA-N 0 0 198.229 1.808 10 30 ADEERN O=C[C@@]1(Cl)CC12CCC2 238555862 573876707 /nfs/dbraw/zinc/87/67/07/573876707.db2.gz DBMGPZXQWOJIEL-ZETCQYMHSA-N 0 0 144.601 1.737 10 30 ADEERN Cc1ccc([C@@H]2O[C@@H]2/C=C\CO)cc1 308460372 573876728 /nfs/dbraw/zinc/87/67/28/573876728.db2.gz BMRCTZVITFEKLL-DQOJRVPBSA-N 0 0 190.242 1.983 10 30 ADEERN CC(C)(C#N)NC(=O)NC1CCCC1 87312160 573876747 /nfs/dbraw/zinc/87/67/47/573876747.db2.gz TZAZUCFQRVKSDF-UHFFFAOYSA-N 0 0 195.266 1.530 10 30 ADEERN O=C[C@H]1C[C@H](C=O)c2c(F)cccc21 238552494 573876754 /nfs/dbraw/zinc/87/67/54/573876754.db2.gz VPGFAIBYFRJHEB-HTQZYQBOSA-N 0 0 192.189 1.794 10 30 ADEERN N#Cc1[nH]c2ccccc2c1/C=N/N 238551949 573876786 /nfs/dbraw/zinc/87/67/86/573876786.db2.gz UWBRFJKHMFKBRV-AWNIVKPZSA-N 0 0 184.202 1.332 10 30 ADEERN CCC#CC[C@H](O)[C@@H](O)CC#CCC 238176689 573876789 /nfs/dbraw/zinc/87/67/89/573876789.db2.gz GQRARUTVLJHVEA-RYUDHWBXSA-N 0 0 194.274 1.315 10 30 ADEERN C/C=C(\C)[C@H](O)C#C[C@H](O)/C(C)=C/C 308460551 573876792 /nfs/dbraw/zinc/87/67/92/573876792.db2.gz KSVRULBNMMWYDP-VOYCKTFBSA-N 0 0 194.274 1.644 10 30 ADEERN C[C@H](C=O)Cc1ncn(CC2CC2)n1 714766179 573876800 /nfs/dbraw/zinc/87/68/00/573876800.db2.gz QWWDWDSVUAANIO-QMMMGPOBSA-N 0 0 193.250 1.066 10 30 ADEERN C#C[C@H](CCC)[NH2+]C/C(C)=C\C(=O)[O-] 308460504 573876804 /nfs/dbraw/zinc/87/68/04/573876804.db2.gz KRWLSYVBWPAHHA-UJICNMFASA-N 0 0 195.262 1.409 10 30 ADEERN Cc1ccsc1CNCC#N 87309859 573876834 /nfs/dbraw/zinc/87/68/34/573876834.db2.gz WEZJWDJHBXLITP-UHFFFAOYSA-N 0 0 166.249 1.670 10 30 ADEERN O[C@H](CS)c1ccncc1 258170523 573876841 /nfs/dbraw/zinc/87/68/41/573876841.db2.gz IBTCGHRONDIFLP-SSDOTTSWSA-N 0 0 155.222 1.045 10 30 ADEERN Cc1cscc1CNCC#N 87310647 573877036 /nfs/dbraw/zinc/87/70/36/573877036.db2.gz IGUPEVHXBFYWAT-UHFFFAOYSA-N 0 0 166.249 1.670 10 30 ADEERN CC[C@H](C#N)NC(=O)NC1CCCC1 87312171 573876895 /nfs/dbraw/zinc/87/68/95/573876895.db2.gz LRIWAYYIXDTTBN-MRVPVSSYSA-N 0 0 195.266 1.530 10 30 ADEERN O=C[C@@H]1CCC[C@]2(F)C=CC(=O)C[C@@H]12 238551523 573876900 /nfs/dbraw/zinc/87/69/00/573876900.db2.gz WEVLSFDKPBLTAE-LSJOCFKGSA-N 0 0 196.221 1.839 10 30 ADEERN C[C@@H]1COc2cccc(CC=O)c21 258171070 573876915 /nfs/dbraw/zinc/87/69/15/573876915.db2.gz SBYAHLHFFRWROJ-MRVPVSSYSA-N 0 0 176.215 1.924 10 30 ADEERN O=C1CCC=C(Cl)C1=O 222761930 573876932 /nfs/dbraw/zinc/87/69/32/573876932.db2.gz DAYOGPWWCRUJFR-UHFFFAOYSA-N 0 0 144.557 1.041 10 30 ADEERN O=C[C@H]1COc2cccc(F)c21 238552229 573876990 /nfs/dbraw/zinc/87/69/90/573876990.db2.gz ZDRUTEIKAAEGEZ-LURJTMIESA-N 0 0 166.151 1.501 10 30 ADEERN N#C[C@H]1C[NH2+]C[C@H]1c1cncc(F)c1 238551633 573877018 /nfs/dbraw/zinc/87/70/18/573877018.db2.gz LDMFGCRQPRYDBH-WPRPVWTQSA-N 0 0 191.209 1.047 10 30 ADEERN N#CCc1nccc2ncccc12 238551426 573877031 /nfs/dbraw/zinc/87/70/31/573877031.db2.gz PBINEDMKSJVIHD-UHFFFAOYSA-N 0 0 169.187 1.696 10 30 ADEERN N#Cc1cc2c(cc1Cl)C(=O)CO2 238553076 573879149 /nfs/dbraw/zinc/87/91/49/573879149.db2.gz DWZAODYBDKUDNG-UHFFFAOYSA-N 0 0 193.589 1.787 10 30 ADEERN N#Cc1c(Cl)ccn2cncc12 238553547 573880336 /nfs/dbraw/zinc/88/03/36/573880336.db2.gz QULMTVLTTGKNLL-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN CC(C)n1nc(C#N)c2c1COC2 257892448 573878811 /nfs/dbraw/zinc/87/88/11/573878811.db2.gz NOABLOOZDIEDJZ-UHFFFAOYSA-N 0 0 177.207 1.366 10 30 ADEERN CN(Cc1ccc[nH]1)CC(C)(C)C#N 258982155 573878817 /nfs/dbraw/zinc/87/88/17/573878817.db2.gz WNMBCLBAQDWLGY-UHFFFAOYSA-N 0 0 191.278 1.996 10 30 ADEERN Cc1ccc(NC(=O)C2(C#N)CC2)o1 258980166 573878899 /nfs/dbraw/zinc/87/88/99/573878899.db2.gz PMXLZECZNXABJG-UHFFFAOYSA-N 0 0 190.202 1.830 10 30 ADEERN COC[C@H](CC#N)c1cn(C)nc1C 259624711 573878907 /nfs/dbraw/zinc/87/89/07/573878907.db2.gz HPESGCAODHGEBY-VIFPVBQESA-N 0 0 193.250 1.372 10 30 ADEERN C[C@H](CC#N)NC(=O)NC1CCCC1 87312207 573878972 /nfs/dbraw/zinc/87/89/72/573878972.db2.gz BLEXXGJZRORCKE-MRVPVSSYSA-N 0 0 195.266 1.530 10 30 ADEERN CC(C)[C@@H]1NC(=O)N=C1NC(C)(C)C 238165599 573879028 /nfs/dbraw/zinc/87/90/28/573879028.db2.gz HMECXIFCROUWCW-ZETCQYMHSA-N 0 0 197.282 1.521 10 30 ADEERN NC(=O)C[C@@H]1O[C@@H]1c1ccccc1 238553987 573881678 /nfs/dbraw/zinc/88/16/78/573881678.db2.gz QOUDZWZPYOWCQN-WCBMZHEXSA-N 0 0 177.203 1.002 10 30 ADEERN N#Cc1ccc2c(c1)NCCN2C#N 259218172 573880302 /nfs/dbraw/zinc/88/03/02/573880302.db2.gz MDQZPRPNTMDAEN-UHFFFAOYSA-N 0 0 184.202 1.271 10 30 ADEERN CC(=O)[C@@H]1[C@@H]2CC(C)(C)[C@@]21C=O 238177577 573880314 /nfs/dbraw/zinc/88/03/14/573880314.db2.gz KJNSQEUBUZCVAE-XKSSXDPKSA-N 0 0 166.220 1.437 10 30 ADEERN CC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C=O 238178680 573880324 /nfs/dbraw/zinc/88/03/24/573880324.db2.gz UGLYLZHKMZHEFH-ZRUFSTJUSA-N 0 0 178.231 1.603 10 30 ADEERN COc1ccc([C@H]2O[C@@H]2C=O)cc1 101768983 573879963 /nfs/dbraw/zinc/87/99/63/573879963.db2.gz UCJODLFJINHIOS-NXEZZACHSA-N 0 0 178.187 1.334 10 30 ADEERN Cc1ccc([N+](=O)[O-])nc1C#N 306753149 573880013 /nfs/dbraw/zinc/88/00/13/573880013.db2.gz OPXQMLWBMQDMNK-UHFFFAOYSA-N 0 0 163.136 1.170 10 30 ADEERN O[C@@H]1Cc2ccccc2[C@@H]1S 223697418 573880014 /nfs/dbraw/zinc/88/00/14/573880014.db2.gz BLYKZOAGCULOAC-BDAKNGLRSA-N 0 0 166.245 1.575 10 30 ADEERN N#Cc1cc(Cl)cc2c1C(=O)NC2 238554033 573880054 /nfs/dbraw/zinc/88/00/54/573880054.db2.gz NPTWAMDXAHQRSS-UHFFFAOYSA-N 0 0 192.605 1.455 10 30 ADEERN Cn1ccc2c(C3CC3)nc(C#N)nc21 259217369 573880341 /nfs/dbraw/zinc/88/03/41/573880341.db2.gz BDCBOCAMBYUBOI-UHFFFAOYSA-N 0 0 198.229 1.717 10 30 ADEERN N#Cc1[nH]c(=S)n2c1CCCC2 259218312 573880343 /nfs/dbraw/zinc/88/03/43/573880343.db2.gz BUJISNTZGIAKNL-UHFFFAOYSA-N 0 0 179.248 1.380 10 30 ADEERN N#CCc1ccc2c(c1)OCCN2 238552663 573880082 /nfs/dbraw/zinc/88/00/82/573880082.db2.gz PWOPTRHPDVUJEH-UHFFFAOYSA-N 0 0 174.203 1.557 10 30 ADEERN CN=C(C)Nc1nc(C)cs1 225032666 573880096 /nfs/dbraw/zinc/88/00/96/573880096.db2.gz BXACRMFCYVNDMO-UHFFFAOYSA-N 0 0 169.253 1.912 10 30 ADEERN COCc1c(F)ccc(C#N)c1F 258171094 573880156 /nfs/dbraw/zinc/88/01/56/573880156.db2.gz VVDNRSMGLQULMS-UHFFFAOYSA-N 0 0 183.157 1.983 10 30 ADEERN C=CC[C@H](C)[C@@H](O)c1cncn1C 715040121 573880162 /nfs/dbraw/zinc/88/01/62/573880162.db2.gz YNADLXGYJBFXKW-WCBMZHEXSA-N 0 0 180.251 1.666 10 30 ADEERN COC[C@@H](CC#N)c1cn(C)nc1C 259624709 573880172 /nfs/dbraw/zinc/88/01/72/573880172.db2.gz HPESGCAODHGEBY-SECBINFHSA-N 0 0 193.250 1.372 10 30 ADEERN Cc1cc(C#N)c(N)nc1[C@H]1C[C@@H]1C 306758732 573880192 /nfs/dbraw/zinc/88/01/92/573880192.db2.gz VHYVMRZPPKBDHN-RCOVLWMOSA-N 0 0 187.246 1.967 10 30 ADEERN Cc1ccnc(CCC#N)n1 258981218 573880292 /nfs/dbraw/zinc/88/02/92/573880292.db2.gz BILZXOCWIMEORV-UHFFFAOYSA-N 0 0 147.181 1.241 10 30 ADEERN C=C[C@H](C)ON[C@H](C)C[C@H]1CCOC1 689863123 573880247 /nfs/dbraw/zinc/88/02/47/573880247.db2.gz HCWNHXGXZIQVKW-OUAUKWLOSA-N 0 0 199.294 1.897 10 30 ADEERN CC1(C)CC(=O)C=C[C@H]1CO 238179041 573881347 /nfs/dbraw/zinc/88/13/47/573881347.db2.gz BAJKVXAMGOHDMD-ZETCQYMHSA-N 0 0 154.209 1.150 10 30 ADEERN COc1ccc(O)cc1[C@H](C)C=O 257892543 573882861 /nfs/dbraw/zinc/88/28/61/573882861.db2.gz NRBPYRIBNQEFON-SSDOTTSWSA-N 0 0 180.203 1.703 10 30 ADEERN C=CCN(CC)C(=O)C[C@@H](C)OC 393567640 573881194 /nfs/dbraw/zinc/88/11/94/573881194.db2.gz WWSBFOJWEVWIQL-SECBINFHSA-N 0 0 185.267 1.446 10 30 ADEERN O[C@@H](CS)c1ccncc1 258170525 573881230 /nfs/dbraw/zinc/88/12/30/573881230.db2.gz IBTCGHRONDIFLP-ZETCQYMHSA-N 0 0 155.222 1.045 10 30 ADEERN N#C[C@H](CCC(N)=O)c1ccccc1 238536621 573882869 /nfs/dbraw/zinc/88/28/69/573882869.db2.gz XJEWYDQMHFCUEQ-JTQLQIEISA-N 0 0 188.230 1.559 10 30 ADEERN C/C(=C1/CCCC1=O)[C@@H](C)CO 205519281 573881265 /nfs/dbraw/zinc/88/12/65/573881265.db2.gz UWWMHBQVXDAZHM-MXMZYCHESA-N 0 0 168.236 1.684 10 30 ADEERN CC1(C)CC(=O)C2=C(C1)NCS2 238177559 573881331 /nfs/dbraw/zinc/88/13/31/573881331.db2.gz GYIIGNASFDPPPW-UHFFFAOYSA-N 0 0 183.276 1.881 10 30 ADEERN Cc1cn2cc(CC#N)sc2n1 238553995 573881322 /nfs/dbraw/zinc/88/13/22/573881322.db2.gz RHHYSHSHTWUYCB-UHFFFAOYSA-N 0 0 177.232 1.770 10 30 ADEERN C=CCC[C@H](C=O)C1(C)OCCO1 238178411 573881324 /nfs/dbraw/zinc/88/13/24/573881324.db2.gz BQMHYBJOGAZWLN-SECBINFHSA-N 0 0 184.235 1.531 10 30 ADEERN C=C[C@@H]1C[C@@H]2CC(=O)[C@@H]2[C@@H]1C(C)=O 238178091 573881371 /nfs/dbraw/zinc/88/13/71/573881371.db2.gz GOXVOUNGLGKQJZ-YJFSRANCSA-N 0 0 178.231 1.603 10 30 ADEERN N#C[C@H]1CCC[C@H]1NCc1cnco1 84415060 573881394 /nfs/dbraw/zinc/88/13/94/573881394.db2.gz SHBALYFKGOOQLA-PSASIEDQSA-N 0 0 191.234 1.456 10 30 ADEERN CC1=CCCN(C(C)(C)C#N)C1 306342378 573881462 /nfs/dbraw/zinc/88/14/62/573881462.db2.gz ZZPODQJAYUBUBI-UHFFFAOYSA-N 0 0 164.252 1.941 10 30 ADEERN C[C@H](C#N)CCC(=O)NC1CC1 76579915 573881463 /nfs/dbraw/zinc/88/14/63/573881463.db2.gz FZFQCIUDIDPJFF-ZETCQYMHSA-N 0 0 166.224 1.205 10 30 ADEERN C=C1CC[C@H](CC(=O)OC)[C@]1(C)C=O 238369720 573881483 /nfs/dbraw/zinc/88/14/83/573881483.db2.gz IKKHJFNZDCNOQO-MWLCHTKSSA-N 0 0 196.246 1.721 10 30 ADEERN Cc1cn2c(C)nc(CC#N)c2o1 238553163 573881667 /nfs/dbraw/zinc/88/16/67/573881667.db2.gz AERXIMFGFBPUDZ-UHFFFAOYSA-N 0 0 175.191 1.610 10 30 ADEERN COc1ccc(O)cc1[C@@H](C)C=O 257892544 573881501 /nfs/dbraw/zinc/88/15/01/573881501.db2.gz NRBPYRIBNQEFON-ZETCQYMHSA-N 0 0 180.203 1.703 10 30 ADEERN CC(C)[C@H]1[C@@H]2C(=O)C=C[C@@H](O)[C@@H]21 238177932 573881669 /nfs/dbraw/zinc/88/16/69/573881669.db2.gz LIRZLSWRMWESQU-QQRDMOCMSA-N 0 0 166.220 1.004 10 30 ADEERN C=CC[C@@H](C)[C@H](O)c1cncn1C 715040118 573881542 /nfs/dbraw/zinc/88/15/42/573881542.db2.gz YNADLXGYJBFXKW-SCZZXKLOSA-N 0 0 180.251 1.666 10 30 ADEERN O=CC#CCc1ccco1 258170392 573881553 /nfs/dbraw/zinc/88/15/53/573881553.db2.gz LKDGBLHJOKGOLM-UHFFFAOYSA-N 0 0 134.134 1.024 10 30 ADEERN N#CCc1ccc2occc2n1 238552777 573881580 /nfs/dbraw/zinc/88/15/80/573881580.db2.gz GUMVKUQJIWFDQR-UHFFFAOYSA-N 0 0 158.160 1.894 10 30 ADEERN CC(C)(C)c1cn2c(n1)C[C@@H](C#N)C2 259624704 573881603 /nfs/dbraw/zinc/88/16/03/573881603.db2.gz HPCAZUGDPATVOY-QMMMGPOBSA-N 0 0 189.262 1.876 10 30 ADEERN Cc1oc2c(C)c[nH]c(=O)c2c1C#N 238552953 573882881 /nfs/dbraw/zinc/88/28/81/573882881.db2.gz FIAWIWGPMKZDLW-UHFFFAOYSA-N 0 0 188.186 1.610 10 30 ADEERN O=C[C@H]1C[C@@H]1C(=O)c1ccc(F)cc1 238554075 573881727 /nfs/dbraw/zinc/88/17/27/573881727.db2.gz NGLJTWYJEOICDL-SCZZXKLOSA-N 0 0 192.189 1.843 10 30 ADEERN Cc1c(-c2ncc(C#N)o2)cnn1C 259624827 573881743 /nfs/dbraw/zinc/88/17/43/573881743.db2.gz HATKLSAXTDVFIW-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN C=C[C@H](C)ON[C@@H](C)C[C@@H]1CCOC1 689863115 573881766 /nfs/dbraw/zinc/88/17/66/573881766.db2.gz HCWNHXGXZIQVKW-DCAQKATOSA-N 0 0 199.294 1.897 10 30 ADEERN [NH3+]C1(C#CC2(C(=O)[O-])CCCC2)CC1 238553236 573881767 /nfs/dbraw/zinc/88/17/67/573881767.db2.gz ACBVBDRDECCTOF-UHFFFAOYSA-N 0 0 193.246 1.126 10 30 ADEERN CC1(C)CC(=O)C2=C(C1)O[C@H](O)CC2 238177736 573881781 /nfs/dbraw/zinc/88/17/81/573881781.db2.gz BHGYVCQKVLXFFO-JTQLQIEISA-N 0 0 196.246 1.758 10 30 ADEERN N#Cc1cc2c(cc1Cl)CNC2=O 238554062 573882883 /nfs/dbraw/zinc/88/28/83/573882883.db2.gz WZRXFECSVSYPGF-UHFFFAOYSA-N 0 0 192.605 1.455 10 30 ADEERN O=C[C@H](F)c1ccc2c(c1)OCCO2 257891868 573881796 /nfs/dbraw/zinc/88/17/96/573881796.db2.gz XHGHQIWHRUPOBE-QMMMGPOBSA-N 0 0 196.177 1.667 10 30 ADEERN C=C(CCO)[C@H]1CCCOC1 258170464 573881797 /nfs/dbraw/zinc/88/17/97/573881797.db2.gz LLEAGMAIIJOCSI-VIFPVBQESA-N 0 0 156.225 1.352 10 30 ADEERN O=C[C@@H]1C[C@H]1C(=O)c1ccc(F)cc1 238554000 573881801 /nfs/dbraw/zinc/88/18/01/573881801.db2.gz NGLJTWYJEOICDL-WCBMZHEXSA-N 0 0 192.189 1.843 10 30 ADEERN CCC1(C(=O)NO)CCCC1 87316754 573881823 /nfs/dbraw/zinc/88/18/23/573881823.db2.gz MKUHBFAVPZBZEU-UHFFFAOYSA-N 0 0 157.213 1.462 10 30 ADEERN N#Cc1cc2nc(Cl)ccn2n1 238553590 573882886 /nfs/dbraw/zinc/88/28/86/573882886.db2.gz NYMWDSAQTGPREB-UHFFFAOYSA-N 0 0 178.582 1.254 10 30 ADEERN CC(C)(C)[C@H](O)C#C[C@]1(C)CO1 238178310 573881848 /nfs/dbraw/zinc/88/18/48/573881848.db2.gz LJYXKNGHCMDPRW-PSASIEDQSA-N 0 0 168.236 1.186 10 30 ADEERN CC1([C@@](C)(C#N)C(N)=O)CCCCC1 238178143 573881871 /nfs/dbraw/zinc/88/18/71/573881871.db2.gz DEGKHSDMWZLXQA-NSHDSACASA-N 0 0 194.278 1.972 10 30 ADEERN CC1(C)OC(C)(C)[C@@H]2O[C@@H]21 238178477 573881902 /nfs/dbraw/zinc/88/19/02/573881902.db2.gz LAWZJYWYFMCHOU-OLQVQODUSA-N 0 0 142.198 1.341 10 30 ADEERN CC1(C)CC(=O)C=C(C(F)F)O1 238177928 573881906 /nfs/dbraw/zinc/88/19/06/573881906.db2.gz CFCILPSNYKVONA-UHFFFAOYSA-N 0 0 176.162 1.903 10 30 ADEERN N#Cc1ccn2cncc2c1F 238556030 573881922 /nfs/dbraw/zinc/88/19/22/573881922.db2.gz YAMXFZPCKDTCPP-UHFFFAOYSA-N 0 0 161.139 1.345 10 30 ADEERN CN(Cc1nccs1)C(C)(C)C#N 306344042 573881953 /nfs/dbraw/zinc/88/19/53/573881953.db2.gz NVYQVAAAETWBPW-UHFFFAOYSA-N 0 0 195.291 1.877 10 30 ADEERN CC(C)[C@H]1OC(=O)C=C[C@@H]1CC=O 238177618 573881968 /nfs/dbraw/zinc/88/19/68/573881968.db2.gz JKSQUHKALFZWHG-PSASIEDQSA-N 0 0 182.219 1.329 10 30 ADEERN CCC#C[C@H]1CCCC[C@@H]1O 238178641 573881972 /nfs/dbraw/zinc/88/19/72/573881972.db2.gz WRDSOUXYJYZGIY-UWVGGRQHSA-N 0 0 152.237 1.951 10 30 ADEERN Cc1cnc(-c2cnco2)c(C#N)c1 259624777 573881980 /nfs/dbraw/zinc/88/19/80/573881980.db2.gz HADPSGQLAHVGSM-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN N#CCc1nc(C2CC2)c[nH]1 238553750 573881989 /nfs/dbraw/zinc/88/19/89/573881989.db2.gz GULMERYIKWLDDN-UHFFFAOYSA-N 0 0 147.181 1.353 10 30 ADEERN C#CCCC#C[C@@H](O)C1(C)CCC1 238178683 573882002 /nfs/dbraw/zinc/88/20/02/573882002.db2.gz ZDXFHLRYFVKHAY-LLVKDONJSA-N 0 0 176.259 1.954 10 30 ADEERN C=C(CCO)Cc1cccc(O)c1 258170383 573882060 /nfs/dbraw/zinc/88/20/60/573882060.db2.gz LKCRASMLJVGNQD-UHFFFAOYSA-N 0 0 178.231 1.873 10 30 ADEERN CC(C)N=Nc1cccccc1=O 238177526 573882118 /nfs/dbraw/zinc/88/21/18/573882118.db2.gz DRMFXMAMGXEWGY-UHFFFAOYSA-N 0 0 176.219 1.855 10 30 ADEERN C=CCn1c(=O)[nH]cc(C)c1=S 238553301 573882151 /nfs/dbraw/zinc/88/21/51/573882151.db2.gz KRBTXQGNPLVRPI-UHFFFAOYSA-N 0 0 182.248 1.400 10 30 ADEERN C[C@H](C#N)CCC(=O)N(C)C 76579752 573882176 /nfs/dbraw/zinc/88/21/76/573882176.db2.gz DOLLFMCRGNZEBP-ZETCQYMHSA-N 0 0 154.213 1.014 10 30 ADEERN C=C[C@H]1OCCCN1C(C)C 238177851 573882187 /nfs/dbraw/zinc/88/21/87/573882187.db2.gz KQJWNEPUCXJFNW-SECBINFHSA-N 0 0 155.241 1.629 10 30 ADEERN CCC[C@H](C#N)C(=O)CC 84426137 573882193 /nfs/dbraw/zinc/88/21/93/573882193.db2.gz WEUZTWQFIWOUHN-SSDOTTSWSA-N 0 0 139.198 1.905 10 30 ADEERN N#CC1(N)C[C@@H]2CC=CC[C@H]2C1 238553576 573882242 /nfs/dbraw/zinc/88/22/42/573882242.db2.gz RNXNYSRUQIQOQL-IUCAKERBSA-N 0 0 162.236 1.584 10 30 ADEERN Cc1c[nH]c(=O)c2c(C#N)csc12 238552972 573882262 /nfs/dbraw/zinc/88/22/62/573882262.db2.gz JUOOLVNXFVWQQY-UHFFFAOYSA-N 0 0 190.227 1.770 10 30 ADEERN C=CC[C@H](C)[C@H](O)c1cncn1C 715040123 573882272 /nfs/dbraw/zinc/88/22/72/573882272.db2.gz YNADLXGYJBFXKW-WPRPVWTQSA-N 0 0 180.251 1.666 10 30 ADEERN CC1(C)CC(=O)C=C(OCCO)C1 238178516 573882342 /nfs/dbraw/zinc/88/23/42/573882342.db2.gz QTIIBJGVRAHSKN-UHFFFAOYSA-N 0 0 184.235 1.268 10 30 ADEERN O=C1C=C[C@@]2(Cl)C=C[C@H]12 238556047 573882357 /nfs/dbraw/zinc/88/23/57/573882357.db2.gz LQSMODGATLKKNS-VDTYLAMSSA-N 0 0 140.569 1.289 10 30 ADEERN N#Cc1cc2c(cc1Cl)C(=O)NC2 238553162 573882363 /nfs/dbraw/zinc/88/23/63/573882363.db2.gz ICBFMYKAHBTZJE-UHFFFAOYSA-N 0 0 192.605 1.455 10 30 ADEERN C=CCSc1[nH]c(=O)ncc1C 238553672 573882387 /nfs/dbraw/zinc/88/23/87/573882387.db2.gz MPUKFYSKKQADNZ-UHFFFAOYSA-N 0 0 182.248 1.356 10 30 ADEERN N#Cc1sccc1[C@H]([NH3+])CC(=O)[O-] 306349487 573882394 /nfs/dbraw/zinc/88/23/94/573882394.db2.gz VAOUZXONGORDTE-ZCFIWIBFSA-N 0 0 196.231 1.094 10 30 ADEERN CC(C)N=Nc1nncs1 238177735 573882406 /nfs/dbraw/zinc/88/24/06/573882406.db2.gz BPPYIJOWKDQPSH-UHFFFAOYSA-N 0 0 156.214 1.346 10 30 ADEERN CC(C)(C)[C@H](O)C#C[C@@]1(C)CO1 238178279 573882412 /nfs/dbraw/zinc/88/24/12/573882412.db2.gz LJYXKNGHCMDPRW-SCZZXKLOSA-N 0 0 168.236 1.186 10 30 ADEERN CC(C)[C@H]1OC(=O)C=C[C@H]1CC=O 238177642 573882416 /nfs/dbraw/zinc/88/24/16/573882416.db2.gz JKSQUHKALFZWHG-WCBMZHEXSA-N 0 0 182.219 1.329 10 30 ADEERN N#CCc1nc(C2CCC2)c[nH]1 238553768 573882439 /nfs/dbraw/zinc/88/24/39/573882439.db2.gz AOLYMCRTXNUERS-UHFFFAOYSA-N 0 0 161.208 1.743 10 30 ADEERN N#C[C@H]1CCN(CC2CCC2)C(=O)C1 258986783 573882447 /nfs/dbraw/zinc/88/24/47/573882447.db2.gz AJXMBKPBRYDASQ-JTQLQIEISA-N 0 0 192.262 1.549 10 30 ADEERN Cc1csc2c1C(=O)C=CC2=O 238554027 573882482 /nfs/dbraw/zinc/88/24/82/573882482.db2.gz BOMIYJVGYSPPGO-UHFFFAOYSA-N 0 0 178.212 1.992 10 30 ADEERN O=CCNCc1ccc(F)cc1F 258984155 573882501 /nfs/dbraw/zinc/88/25/01/573882501.db2.gz YIRQSWOCMOBWJH-UHFFFAOYSA-N 0 0 185.173 1.253 10 30 ADEERN CCc1ncc(CC=O)s1 259220271 573882563 /nfs/dbraw/zinc/88/25/63/573882563.db2.gz LSIZHQYLRJFXLP-UHFFFAOYSA-N 0 0 155.222 1.447 10 30 ADEERN CN[C@H](c1ccccn1)C1(C#N)CC1 259220142 573882601 /nfs/dbraw/zinc/88/26/01/573882601.db2.gz GBHZKAKAXWGXGN-SNVBAGLBSA-N 0 0 187.246 1.646 10 30 ADEERN CCC[C@H](C#N)CC(=O)NCC 76579965 573882798 /nfs/dbraw/zinc/88/27/98/573882798.db2.gz RWTYVARSCBOTMV-QMMMGPOBSA-N 0 0 168.240 1.452 10 30 ADEERN N#CCc1nc(-c2ccncc2)c[nH]1 238553849 573882620 /nfs/dbraw/zinc/88/26/20/573882620.db2.gz GMDIXQRIUQPDJK-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN C=C[C@@H]1OCCCN1C(C)C 238177876 573882639 /nfs/dbraw/zinc/88/26/39/573882639.db2.gz KQJWNEPUCXJFNW-VIFPVBQESA-N 0 0 155.241 1.629 10 30 ADEERN N#Cc1ccnc(C=O)c1C(F)F 238552704 573882672 /nfs/dbraw/zinc/88/26/72/573882672.db2.gz ACRNWCHQNFXITP-UHFFFAOYSA-N 0 0 182.129 1.703 10 30 ADEERN CCC#C[C@@H]1CCC[C@@H]1O 238178014 573882674 /nfs/dbraw/zinc/88/26/74/573882674.db2.gz CFFBDZNWWWSDQM-BDAKNGLRSA-N 0 0 138.210 1.561 10 30 ADEERN C#Cc1ccc(C(=O)C(F)(F)F)nc1 238553028 573882787 /nfs/dbraw/zinc/88/27/87/573882787.db2.gz GJRVOEZAGAJURE-UHFFFAOYSA-N 0 0 199.131 1.808 10 30 ADEERN CC[C@@H](C#N)NCc1cncs1 131473171 573882822 /nfs/dbraw/zinc/88/28/22/573882822.db2.gz AMNWQCYOEUKEOA-ZETCQYMHSA-N 0 0 181.264 1.535 10 30 ADEERN CCC[C@H](C#N)C(=O)C1CC1 84426655 573882830 /nfs/dbraw/zinc/88/28/30/573882830.db2.gz UAZDODUPSSVVAR-MRVPVSSYSA-N 0 0 151.209 1.905 10 30 ADEERN C=C(CO)c1cccn1C 238552687 573882986 /nfs/dbraw/zinc/88/29/86/573882986.db2.gz RSLIIYCLLHXQBG-UHFFFAOYSA-N 0 0 137.182 1.031 10 30 ADEERN CCOC1(CC=O)CCOCC1 257892529 573882998 /nfs/dbraw/zinc/88/29/98/573882998.db2.gz NQWBIGBRMIGIJS-UHFFFAOYSA-N 0 0 172.224 1.161 10 30 ADEERN CCC#C[C@H]1CCCC[C@H]1O 238178662 573883005 /nfs/dbraw/zinc/88/30/05/573883005.db2.gz WRDSOUXYJYZGIY-VHSXEESVSA-N 0 0 152.237 1.951 10 30 ADEERN CC(C)N1CCN(C(C)C)[C@@H](C#N)C1 238178990 573883012 /nfs/dbraw/zinc/88/30/12/573883012.db2.gz UARBEQIUIQHCDK-NSHDSACASA-N 0 0 195.310 1.313 10 30 ADEERN COC(=O)CC[C@H](C)C#N 76574530 573883092 /nfs/dbraw/zinc/88/30/92/573883092.db2.gz NHXMWXDIYYPUEX-LURJTMIESA-N 0 0 141.170 1.099 10 30 ADEERN CC1(C(=O)C(C#N)C#N)CCCC1 87316852 573883126 /nfs/dbraw/zinc/88/31/26/573883126.db2.gz MFDDFHFVVUYARX-UHFFFAOYSA-N 0 0 176.219 1.799 10 30 ADEERN C=C[C@@H]1C(=O)CO[C@@H]1C(C)C 238178609 573883151 /nfs/dbraw/zinc/88/31/51/573883151.db2.gz IWHVPDDBHFRZGU-VXNVDRBHSA-N 0 0 154.209 1.413 10 30 ADEERN N/C(=N\O)c1cc2cc(F)ccc2o1 144905585 573885135 /nfs/dbraw/zinc/88/51/35/573885135.db2.gz XOFMIIQABVJFCJ-UHFFFAOYSA-N 0 0 194.165 1.666 10 30 ADEERN O=C1CC[C@@H]([C@H]2CC=CC2=O)C1 222768752 573885158 /nfs/dbraw/zinc/88/51/58/573885158.db2.gz MHSBSTQMCYELJE-VXNVDRBHSA-N 0 0 164.204 1.501 10 30 ADEERN C=CC[C@H](C)[C@]1(C(=O)[O-])CC[NH2+]C1 715044576 573885186 /nfs/dbraw/zinc/88/51/86/573885186.db2.gz YECGLQRFTJXFJP-WPRPVWTQSA-N 0 0 183.251 1.263 10 30 ADEERN C[C@H](C=O)CC[C@H](C)CC(=O)N(C)C 238373640 573885187 /nfs/dbraw/zinc/88/51/87/573885187.db2.gz QLRUFSXMKBQKNI-UWVGGRQHSA-N 0 0 199.294 1.716 10 30 ADEERN N#CNc1ccc(C(C#N)C#N)cc1 238554647 573884730 /nfs/dbraw/zinc/88/47/30/573884730.db2.gz PDVFDKLMKFOTFT-UHFFFAOYSA-N 0 0 182.186 1.710 10 30 ADEERN CCC(C)=CC(=O)C#N 238182321 573884796 /nfs/dbraw/zinc/88/47/96/573884796.db2.gz UAHYZOKEEIUMSM-UHFFFAOYSA-N 0 0 123.155 1.435 10 30 ADEERN CC1(C)OC2=C(CCCO2)C1=O 238179107 573884839 /nfs/dbraw/zinc/88/48/39/573884839.db2.gz IYBHLSQLXMNZBU-UHFFFAOYSA-N 0 0 168.192 1.386 10 30 ADEERN CN[C@@H](c1ccccn1)C1(C#N)CC1 259220139 573885199 /nfs/dbraw/zinc/88/51/99/573885199.db2.gz GBHZKAKAXWGXGN-JTQLQIEISA-N 0 0 187.246 1.646 10 30 ADEERN CC1(C)OC[C@@H]2C(=O)C=C[C@@H]21 238180033 573884847 /nfs/dbraw/zinc/88/48/47/573884847.db2.gz MAKUAPYRVAWAJN-BQBZGAKWSA-N 0 0 152.193 1.167 10 30 ADEERN Cc1c[nH]c([C@@H](N)CC#N)c1 238555012 573884876 /nfs/dbraw/zinc/88/48/76/573884876.db2.gz GIVOWCJOHRAJQM-ZETCQYMHSA-N 0 0 149.197 1.237 10 30 ADEERN CC(C)=Nn1c(C)cc(=O)cc1C 238179548 573884884 /nfs/dbraw/zinc/88/48/84/573884884.db2.gz ZPQUVQOIIGNFFD-UHFFFAOYSA-N 0 0 178.235 1.709 10 30 ADEERN CC1=C[C@H]2[C@H](CCC[C@H]2O)[C@@H](C=O)C1 238179944 573884891 /nfs/dbraw/zinc/88/48/91/573884891.db2.gz AZXJOUKRULHELC-WISYIIOYSA-N 0 0 194.274 1.929 10 30 ADEERN CC(C)=C1NC(=S)SC1=O 238179940 573884920 /nfs/dbraw/zinc/88/49/20/573884920.db2.gz KWIUBLLMFDFSCF-UHFFFAOYSA-N 0 0 173.262 1.428 10 30 ADEERN N#Cc1ccc2[nH]cnc2c1F 238555204 573884927 /nfs/dbraw/zinc/88/49/27/573884927.db2.gz OVCKPFBNOCMKEY-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN CCc1cc2cnc(C#N)nc2[nH]1 259579562 573884954 /nfs/dbraw/zinc/88/49/54/573884954.db2.gz YRFNYHHBSISGCE-UHFFFAOYSA-N 0 0 172.191 1.392 10 30 ADEERN C=CC[C@H](C)[C@]1(O)CCOC[C@@H]1C 715044615 573884961 /nfs/dbraw/zinc/88/49/61/573884961.db2.gz YRBPFGAARNVPAB-GARJFASQSA-N 0 0 184.279 1.986 10 30 ADEERN c1ccc2c(c1)N[C@@H]1[C@@H]3O[C@@H]3[C@@H]21 238554158 573884980 /nfs/dbraw/zinc/88/49/80/573884980.db2.gz PNMJUEMRZVDOPO-QEYWKRMJSA-N 0 0 159.188 1.345 10 30 ADEERN Cc1c[nH]c([C@H](N)CC#N)c1 238555201 573885016 /nfs/dbraw/zinc/88/50/16/573885016.db2.gz GIVOWCJOHRAJQM-SSDOTTSWSA-N 0 0 149.197 1.237 10 30 ADEERN C=C(C)C(=O)N(CCO)CCCC 144912973 573885037 /nfs/dbraw/zinc/88/50/37/573885037.db2.gz DJKCNAXMTHEWRA-UHFFFAOYSA-N 0 0 185.267 1.184 10 30 ADEERN CC(=O)C#Cc1ccc(C#N)cc1 145043411 573885059 /nfs/dbraw/zinc/88/50/59/573885059.db2.gz XXXFJESHROHUKK-UHFFFAOYSA-N 0 0 169.183 1.499 10 30 ADEERN C[C@H](NC(=O)CC#N)c1nccs1 80275579 573885110 /nfs/dbraw/zinc/88/51/10/573885110.db2.gz WCEVWTJIKDVKJR-LURJTMIESA-N 0 0 195.247 1.234 10 30 ADEERN O=CC(F)(F)C1CCSCC1 257893649 573885114 /nfs/dbraw/zinc/88/51/14/573885114.db2.gz NVHCZULLWBKCCL-UHFFFAOYSA-N 0 0 180.219 1.964 10 30 ADEERN CCOC(=O)c1ncc(CC#N)s1 716328096 573885208 /nfs/dbraw/zinc/88/52/08/573885208.db2.gz HWRVGTLUNRZQJX-UHFFFAOYSA-N 0 0 196.231 1.386 10 30 ADEERN C[C@H](CC#N)[C@@H]1CCCC1=O 76589202 573888248 /nfs/dbraw/zinc/88/82/48/573888248.db2.gz YDGOINVXBXPAMI-SFYZADRCSA-N 0 0 151.209 1.905 10 30 ADEERN N#Cc1cnoc1-c1ccc[nH]1 84427311 573889293 /nfs/dbraw/zinc/88/92/93/573889293.db2.gz WDAQNYXSKUKYHU-UHFFFAOYSA-N 0 0 159.148 1.541 10 30 ADEERN CC[C@](C)(C#N)NC(=O)OC(C)C 44240053 573889297 /nfs/dbraw/zinc/88/92/97/573889297.db2.gz LSQUZWZUXGOEOU-SECBINFHSA-N 0 0 184.239 1.813 10 30 ADEERN CC1=CC(=C(C)C)C(=O)C=NN1C 238180214 573886640 /nfs/dbraw/zinc/88/66/40/573886640.db2.gz XPQODIAWFXCBLZ-UHFFFAOYSA-N 0 0 178.235 1.727 10 30 ADEERN CC[C@H](C#N)c1cc2nccn2o1 259579727 573886693 /nfs/dbraw/zinc/88/66/93/573886693.db2.gz FAFSSSXKINAMGO-SSDOTTSWSA-N 0 0 175.191 1.944 10 30 ADEERN Cc1ncc2cn(C)c(C#N)c2n1 259579736 573886715 /nfs/dbraw/zinc/88/67/15/573886715.db2.gz FAHNHHNANVHGPY-UHFFFAOYSA-N 0 0 172.191 1.148 10 30 ADEERN CC(C)(C)[C@H](O)CCC=O 238179175 573886739 /nfs/dbraw/zinc/88/67/39/573886739.db2.gz DBBOSYNRQFMAIH-SSDOTTSWSA-N 0 0 144.214 1.373 10 30 ADEERN O=C[C@@H]1C[C@@H]1C(=O)c1ccc(F)cc1 238554102 573886797 /nfs/dbraw/zinc/88/67/97/573886797.db2.gz NGLJTWYJEOICDL-WPRPVWTQSA-N 0 0 192.189 1.843 10 30 ADEERN N#Cc1ccc2c(c1F)OCCC2=O 238555092 573886802 /nfs/dbraw/zinc/88/68/02/573886802.db2.gz PDUMXZRDZUIJHK-UHFFFAOYSA-N 0 0 191.161 1.663 10 30 ADEERN C=CC[C@@H](C)[C@H](C#N)C(=O)OCC 715044705 573886842 /nfs/dbraw/zinc/88/68/42/573886842.db2.gz ZLJNEINUWRVPOH-BDAKNGLRSA-N 0 0 181.235 1.901 10 30 ADEERN C[C@@H](/N=C1\CCCC[C@H]1C)C(N)=O 211757689 573886865 /nfs/dbraw/zinc/88/68/65/573886865.db2.gz QMHAQCHEZKOGGV-JNUJICMOSA-N 0 0 182.267 1.511 10 30 ADEERN N#Cc1nc2cccc(F)c2o1 238554999 573886896 /nfs/dbraw/zinc/88/68/96/573886896.db2.gz HAXGEBZWCPTEPV-UHFFFAOYSA-N 0 0 162.123 1.839 10 30 ADEERN N#CC[C@@H](C#N)NCc1ccccc1 238549400 573886960 /nfs/dbraw/zinc/88/69/60/573886960.db2.gz YJWNNCSBKSJISG-NSHDSACASA-N 0 0 185.230 1.582 10 30 ADEERN Cc1nc(N)cc(CC#N)c1C(F)F 238549596 573886996 /nfs/dbraw/zinc/88/69/96/573886996.db2.gz FQCCARLVHZVWDJ-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN Cc1nc(N=[N+]=[N-])n(C)n1 238555520 573887049 /nfs/dbraw/zinc/88/70/49/573887049.db2.gz FYSUFXQJAUFPEC-UHFFFAOYSA-N 0 0 138.134 1.065 10 30 ADEERN CNC(=O)C[C@@H](C#N)C1CCCCC1 76581769 573887056 /nfs/dbraw/zinc/88/70/56/573887056.db2.gz MXWOVECQYZQDNN-JTQLQIEISA-N 0 0 194.278 1.843 10 30 ADEERN C=CC[C@H](C)[C@]1(O)CCOC[C@H]1C 715044616 573887077 /nfs/dbraw/zinc/88/70/77/573887077.db2.gz YRBPFGAARNVPAB-HBNTYKKESA-N 0 0 184.279 1.986 10 30 ADEERN C#C[C@H]1C=CNC(C(F)(F)F)=N1 238555511 573887104 /nfs/dbraw/zinc/88/71/04/573887104.db2.gz MEKGSUHUJBSQTJ-YFKPBYRVSA-N 0 0 174.125 1.066 10 30 ADEERN CC[C@@H](C#N)CC[C@@H](C)O 80299657 573887160 /nfs/dbraw/zinc/88/71/60/573887160.db2.gz PZDNJWXREFKKJQ-HTQZYQBOSA-N 0 0 141.214 1.697 10 30 ADEERN N#C[C@H]1CCCc2nccnc21 238562687 573889349 /nfs/dbraw/zinc/88/93/49/573889349.db2.gz NGBUQBSAUJHXDN-SSDOTTSWSA-N 0 0 159.192 1.420 10 30 ADEERN O=C[C@@]1(C(F)(F)C(F)(F)F)CO1 238554852 573887214 /nfs/dbraw/zinc/88/72/14/573887214.db2.gz KQCOIRNLJLQBNP-VKHMYHEASA-N 0 0 190.067 1.152 10 30 ADEERN CC(C)(C)[C@@H]1OC[C@H](CC#N)O1 258985228 573887268 /nfs/dbraw/zinc/88/72/68/573887268.db2.gz YWLMHZHIQRYUCT-JGVFFNPUSA-N 0 0 169.224 1.688 10 30 ADEERN C=C(C[N@H+]1CCCCC[C@@H]1C)C(=O)[O-] 69945207 573887306 /nfs/dbraw/zinc/88/73/06/573887306.db2.gz AQEKLGXNDREHNC-JTQLQIEISA-N 0 0 197.278 1.892 10 30 ADEERN N#Cc1cc(Cl)cc2c1CNC2 238554141 573887322 /nfs/dbraw/zinc/88/73/22/573887322.db2.gz OWQWJHDQXKKAAB-UHFFFAOYSA-N 0 0 178.622 1.815 10 30 ADEERN C=CC[C@H](C)[C@H](C#N)C(=O)OCC 715044710 573887406 /nfs/dbraw/zinc/88/74/06/573887406.db2.gz ZLJNEINUWRVPOH-IUCAKERBSA-N 0 0 181.235 1.901 10 30 ADEERN CC12C=CC(=O)CC1CC(=O)C=C2 238179512 573887446 /nfs/dbraw/zinc/88/74/46/573887446.db2.gz VWSDGLBSDDUBDU-UHFFFAOYSA-N 0 0 176.215 1.667 10 30 ADEERN C#C[C@@H]1C=CN=C(C(F)(F)F)N1 238555494 573887462 /nfs/dbraw/zinc/88/74/62/573887462.db2.gz MEKGSUHUJBSQTJ-RXMQYKEDSA-N 0 0 174.125 1.066 10 30 ADEERN N#Cc1nccn1[C@H]1CCC[C@@H]1C#N 87338552 573887536 /nfs/dbraw/zinc/88/75/36/573887536.db2.gz AEUBUZOFHQZJHJ-BDAKNGLRSA-N 0 0 186.218 1.620 10 30 ADEERN N#C[C@H]1C(=O)NC(=N)C12CCCCC2 238560674 573887553 /nfs/dbraw/zinc/88/75/53/573887553.db2.gz OGFQDVCWBNOJFT-ZETCQYMHSA-N 0 0 191.234 1.184 10 30 ADEERN Cc1cc(C#CCO)nc(C(C)C)n1 238179132 573888209 /nfs/dbraw/zinc/88/82/09/573888209.db2.gz HEGZHFYBSSXFDA-UHFFFAOYSA-N 0 0 190.246 1.252 10 30 ADEERN CC1=C[C@H]2[C@H](CC[C@H]2O)[C@@H](C=O)C1 238179965 573887631 /nfs/dbraw/zinc/88/76/31/573887631.db2.gz LHIZBWNJAGBRND-CHWFTXMASA-N 0 0 180.247 1.539 10 30 ADEERN C=C(CC(=O)OC)C1CC1 258172705 573887649 /nfs/dbraw/zinc/88/76/49/573887649.db2.gz LNAAWYUQDUFYMK-UHFFFAOYSA-N 0 0 140.182 1.516 10 30 ADEERN O=C[C@@H]1CCC[C@@H]1F 102065534 573887667 /nfs/dbraw/zinc/88/76/67/573887667.db2.gz ANUGPNRJXAMKNN-WDSKDSINSA-N 0 0 116.135 1.324 10 30 ADEERN CC12CC(=O)C(C#N)(C1)C2 238179568 573887679 /nfs/dbraw/zinc/88/76/79/573887679.db2.gz QBEHQJNHYGWMDO-UHFFFAOYSA-N 0 0 135.166 1.269 10 30 ADEERN CC(=O)[C@@](C)(Br)C#N 238179716 573887693 /nfs/dbraw/zinc/88/76/93/573887693.db2.gz KFZPDBWRXWRIDT-YFKPBYRVSA-N 0 0 176.013 1.253 10 30 ADEERN N#CCc1cnc2cccc(F)n12 238555414 573887719 /nfs/dbraw/zinc/88/77/19/573887719.db2.gz PLVIEPVVUYDPAP-UHFFFAOYSA-N 0 0 175.166 1.539 10 30 ADEERN Cc1csc2c(CC#N)ncn12 238554291 573887801 /nfs/dbraw/zinc/88/78/01/573887801.db2.gz SWGBHXOWZIYDGU-UHFFFAOYSA-N 0 0 177.232 1.770 10 30 ADEERN C[C@@H](NC(=O)CC#N)c1nccs1 80275582 573887820 /nfs/dbraw/zinc/88/78/20/573887820.db2.gz WCEVWTJIKDVKJR-ZCFIWIBFSA-N 0 0 195.247 1.234 10 30 ADEERN C=CCC[S@@](=O)CC 80301577 573887904 /nfs/dbraw/zinc/88/79/04/573887904.db2.gz LGTFPBVSDUBXOU-MRVPVSSYSA-N 0 0 132.228 1.331 10 30 ADEERN O=C[C@@H]1CCC[C@H]1F 102065529 573887926 /nfs/dbraw/zinc/88/79/26/573887926.db2.gz ANUGPNRJXAMKNN-NTSWFWBYSA-N 0 0 116.135 1.324 10 30 ADEERN CN(C)[C@@H](C#N)c1ccsn1 259579620 573887959 /nfs/dbraw/zinc/88/79/59/573887959.db2.gz DYMZJYQGYQJXBI-ZETCQYMHSA-N 0 0 167.237 1.269 10 30 ADEERN C=CCC[S@](=O)CC 80301574 573887985 /nfs/dbraw/zinc/88/79/85/573887985.db2.gz LGTFPBVSDUBXOU-QMMMGPOBSA-N 0 0 132.228 1.331 10 30 ADEERN C=C(C)C1=CC(=C(C)C)NC1=O 238180173 573887986 /nfs/dbraw/zinc/88/79/86/573887986.db2.gz HSCGGYHWRKQKIK-UHFFFAOYSA-N 0 0 163.220 1.913 10 30 ADEERN CC(=O)[C@@](C)(Cl)C#N 238180154 573887998 /nfs/dbraw/zinc/88/79/98/573887998.db2.gz HLOBYCKLOBWHDT-YFKPBYRVSA-N 0 0 131.562 1.096 10 30 ADEERN COc1ccc([C@@H]2O[C@@H]2C=O)cc1 144916646 573888228 /nfs/dbraw/zinc/88/82/28/573888228.db2.gz UCJODLFJINHIOS-ZJUUUORDSA-N 0 0 178.187 1.334 10 30 ADEERN N#C[C@@H]1CCN(CC2CCC2)C(=O)C1 258986785 573888115 /nfs/dbraw/zinc/88/81/15/573888115.db2.gz AJXMBKPBRYDASQ-SNVBAGLBSA-N 0 0 192.262 1.549 10 30 ADEERN CNC(=O)C[C@H](C#N)C1CCCCC1 76581771 573888237 /nfs/dbraw/zinc/88/82/37/573888237.db2.gz MXWOVECQYZQDNN-SNVBAGLBSA-N 0 0 194.278 1.843 10 30 ADEERN N#C[C@H]1CCCc2cncnc21 238562647 573889363 /nfs/dbraw/zinc/88/93/63/573889363.db2.gz ZKVGPGFEAVQIAC-SSDOTTSWSA-N 0 0 159.192 1.420 10 30 ADEERN Cc1cncc(-c2nc(C#N)c(C)[nH]2)c1 259577105 573888256 /nfs/dbraw/zinc/88/82/56/573888256.db2.gz YOJCLWGKRYTALW-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN CC(C)C[C@H](C)[C@H](C#N)CO 238179747 573888280 /nfs/dbraw/zinc/88/82/80/573888280.db2.gz APAQVBMOCXYLDU-DTWKUNHWSA-N 0 0 155.241 1.801 10 30 ADEERN C=CCN1CCC(=O)CC1(C)C 238179649 573888330 /nfs/dbraw/zinc/88/83/30/573888330.db2.gz BFQFYWOSFNBRTQ-UHFFFAOYSA-N 0 0 167.252 1.616 10 30 ADEERN CC[C@@H](CC#N)n1ccnc1C#N 87338547 573888342 /nfs/dbraw/zinc/88/83/42/573888342.db2.gz 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/nfs/dbraw/zinc/88/85/60/573888560.db2.gz JYMPAXQWCBYRRS-SSDOTTSWSA-N 0 0 154.209 1.581 10 30 ADEERN Nc1ccc(N2C=CC(=O)CC2)cc1 144917723 573888625 /nfs/dbraw/zinc/88/86/25/573888625.db2.gz DWIBMOJXQWMERL-UHFFFAOYSA-N 0 0 188.230 1.562 10 30 ADEERN N#Cc1nccc(C=O)c1Cl 238561015 573888645 /nfs/dbraw/zinc/88/86/45/573888645.db2.gz WNIHUNJKMQORDI-UHFFFAOYSA-N 0 0 166.567 1.419 10 30 ADEERN C[C@H](CS)Cn1ccnc1C#N 87344625 573888764 /nfs/dbraw/zinc/88/87/64/573888764.db2.gz PDBKOQIGXQKXBV-ZETCQYMHSA-N 0 0 181.264 1.321 10 30 ADEERN C=C(C)C(=O)c1ncc[nH]1 87339447 573888780 /nfs/dbraw/zinc/88/87/80/573888780.db2.gz IBUCWFAQJINUGP-UHFFFAOYSA-N 0 0 136.154 1.169 10 30 ADEERN C#CC[C@](C)(C(C)=O)C(C)(C)O 238179852 573888788 /nfs/dbraw/zinc/88/87/88/573888788.db2.gz OJYLQKAKUMGSKT-SNVBAGLBSA-N 0 0 168.236 1.376 10 30 ADEERN CC1(C)OC[C@]2(C)[C@@H](C=O)[C@H]12 238180291 573888812 /nfs/dbraw/zinc/88/88/12/573888812.db2.gz CCWVOZAUCQGCTA-LKEWCRSYSA-N 0 0 154.209 1.246 10 30 ADEERN CC1=CC(=O)C(=C(C)C)C=NN1C 238180387 573888886 /nfs/dbraw/zinc/88/88/86/573888886.db2.gz RRXKVLSNOLLGNM-UHFFFAOYSA-N 0 0 178.235 1.727 10 30 ADEERN N#C[C@H](N)Cc1cc(Cl)ccc1F 258990103 573888877 /nfs/dbraw/zinc/88/88/77/573888877.db2.gz FXPVYKRVADSJKE-MRVPVSSYSA-N 0 0 198.628 1.872 10 30 ADEERN C=CC[C@@H](C)[C@@H](C#N)C(=O)OCC 715044715 573888945 /nfs/dbraw/zinc/88/89/45/573888945.db2.gz ZLJNEINUWRVPOH-RKDXNWHRSA-N 0 0 181.235 1.901 10 30 ADEERN CCc1ccc(C[C@@H](N)C#N)cc1 258990172 573888950 /nfs/dbraw/zinc/88/89/50/573888950.db2.gz FZFONQXLYRJPSM-LLVKDONJSA-N 0 0 174.247 1.642 10 30 ADEERN C=CCC(=O)C=C 102174395 573888978 /nfs/dbraw/zinc/88/89/78/573888978.db2.gz IFNMFFFINNZGER-UHFFFAOYSA-N 0 0 96.129 1.318 10 30 ADEERN C[C@H](CC#N)n1ccnc1C#N 87338541 573888985 /nfs/dbraw/zinc/88/89/85/573888985.db2.gz XSJQRJIQCKNAHK-SSDOTTSWSA-N 0 0 160.180 1.229 10 30 ADEERN N#Cc1ccc(C2CC(O)C2)cc1 80226037 573889053 /nfs/dbraw/zinc/88/90/53/573889053.db2.gz DYEVHBPCLWICIC-UHFFFAOYSA-N 0 0 173.215 1.797 10 30 ADEERN CN(CCCS)c1ccccn1 258988331 573889145 /nfs/dbraw/zinc/88/91/45/573889145.db2.gz YXBKDSIVOJWNLG-UHFFFAOYSA-N 0 0 182.292 1.838 10 30 ADEERN C[C@@H]1CN(C(C)(C)C#N)C(=O)N1C 259221267 573889186 /nfs/dbraw/zinc/88/91/86/573889186.db2.gz BYSDQMQDNZTSQF-SSDOTTSWSA-N 0 0 181.239 1.044 10 30 ADEERN C[C@H](C#N)[C@@H]1Cc2cc(N)ccc2O1 144996556 573892240 /nfs/dbraw/zinc/89/22/40/573892240.db2.gz XYFDKRZRTCTSFW-HQJQHLMTSA-N 0 0 188.230 1.732 10 30 ADEERN CC(C)C#C[C@@](C)(O)[C@@H](C)CO 238181927 573892254 /nfs/dbraw/zinc/89/22/54/573892254.db2.gz CDDVEZJONNONAL-VHSXEESVSA-N 0 0 170.252 1.025 10 30 ADEERN CC12CCC(CC1)[C@](C)(C=O)O2 238181105 573892262 /nfs/dbraw/zinc/89/22/62/573892262.db2.gz XXCKGQHEOJNDHX-RTBKNWGFSA-N 0 0 168.236 1.923 10 30 ADEERN Cn1cccc1CCC=O 144982664 573892353 /nfs/dbraw/zinc/89/23/53/573892353.db2.gz HNVSDQYXIOGHEG-UHFFFAOYSA-N 0 0 137.182 1.157 10 30 ADEERN CC#CC[NH2+][C@@H](C)Cc1ccncc1 131609208 573891730 /nfs/dbraw/zinc/89/17/30/573891730.db2.gz UPNGEESGIBMEIP-NSHDSACASA-N 0 0 188.274 1.626 10 30 ADEERN N#CCC1(CCO)CC1 259577817 573891878 /nfs/dbraw/zinc/89/18/78/573891878.db2.gz JXJKIAGOCYVWIG-UHFFFAOYSA-N 0 0 125.171 1.063 10 30 ADEERN C[C@@H](C#N)[C@H]1Cc2cc(N)ccc2O1 144996764 573891885 /nfs/dbraw/zinc/89/18/85/573891885.db2.gz XYFDKRZRTCTSFW-WRWORJQWSA-N 0 0 188.230 1.732 10 30 ADEERN C[C@H](NC(=O)CC#N)c1ccns1 716342785 573891888 /nfs/dbraw/zinc/89/18/88/573891888.db2.gz RMKRHOHCKZSRNB-LURJTMIESA-N 0 0 195.247 1.234 10 30 ADEERN CC(C)(O)CCCC=O 197112148 573891927 /nfs/dbraw/zinc/89/19/27/573891927.db2.gz JUVVKENSCDKWRI-UHFFFAOYSA-N 0 0 130.187 1.127 10 30 ADEERN C=C[C@H](O)C(C)(C=C)C=C 238199510 573891981 /nfs/dbraw/zinc/89/19/81/573891981.db2.gz MBBUROAOHWDCDZ-QMMMGPOBSA-N 0 0 138.210 1.912 10 30 ADEERN N#Cc1ccsc1[C@H]([NH3+])CC(=O)[O-] 306360408 573891986 /nfs/dbraw/zinc/89/19/86/573891986.db2.gz MODFNPTXUYJTOH-ZCFIWIBFSA-N 0 0 196.231 1.094 10 30 ADEERN CC1=C[C@@]2(CCC(=O)O2)C(=O)C=C1 238181063 573891991 /nfs/dbraw/zinc/89/19/91/573891991.db2.gz NOOVAKRRTDETKP-JTQLQIEISA-N 0 0 178.187 1.147 10 30 ADEERN N#CCC[C@H]1Cc2cc(N)ccc2O1 144997158 573892019 /nfs/dbraw/zinc/89/20/19/573892019.db2.gz YCSWTDJCZQSVPU-JTQLQIEISA-N 0 0 188.230 1.876 10 30 ADEERN C[C@@H]1CC[C@@H]([C@@H](C)C=O)C(=O)C1 197117500 573892032 /nfs/dbraw/zinc/89/20/32/573892032.db2.gz JKARQGODPJXPSQ-VGMNWLOBSA-N 0 0 168.236 1.827 10 30 ADEERN CC12CCC(CC1)[C@@](C)(C=O)O2 238180732 573892126 /nfs/dbraw/zinc/89/21/26/573892126.db2.gz XXCKGQHEOJNDHX-UDNWOFFPSA-N 0 0 168.236 1.923 10 30 ADEERN C[C@@H](CO)COc1cccc(C#N)c1 135518182 573892043 /nfs/dbraw/zinc/89/20/43/573892043.db2.gz SBSBXPXSJYHPTR-VIFPVBQESA-N 0 0 191.230 1.565 10 30 ADEERN O=CCNCc1ccc(F)c(F)c1 258986093 573892052 /nfs/dbraw/zinc/89/20/52/573892052.db2.gz YPWNHUDMMODSFC-UHFFFAOYSA-N 0 0 185.173 1.253 10 30 ADEERN CCCc1cc(C)nc(C#N)n1 258987380 573892059 /nfs/dbraw/zinc/89/20/59/573892059.db2.gz BYYBNUQNNTZSRK-UHFFFAOYSA-N 0 0 161.208 1.609 10 30 ADEERN C=CC[NH2+]CCNCc1cncs1 131607464 573892099 /nfs/dbraw/zinc/89/20/99/573892099.db2.gz SSURFCVLOOCSTI-UHFFFAOYSA-N 0 0 197.307 1.008 10 30 ADEERN CC#CC[NH2+][C@@H](CC)c1cnn(C)c1 131617284 573892148 /nfs/dbraw/zinc/89/21/48/573892148.db2.gz FCGIDIFZYYCEMU-NSHDSACASA-N 0 0 191.278 1.484 10 30 ADEERN O=C(C#CCO)c1ccc(Cl)cc1 80396936 573892365 /nfs/dbraw/zinc/89/23/65/573892365.db2.gz LBGDMCMFZUWEQZ-UHFFFAOYSA-N 0 0 194.617 1.518 10 30 ADEERN CC[C@@H](C#N)NC(=O)OC(C)C 44240022 573892371 /nfs/dbraw/zinc/89/23/71/573892371.db2.gz RVSNBVYQBDFZED-ZETCQYMHSA-N 0 0 170.212 1.423 10 30 ADEERN C[C@H](C#N)[C@H]1Cc2cc(N)ccc2O1 144996961 573892408 /nfs/dbraw/zinc/89/24/08/573892408.db2.gz XYFDKRZRTCTSFW-RDDDGLTNSA-N 0 0 188.230 1.732 10 30 ADEERN N#Cc1nccn1CC1(CS)CC1 87344673 573892472 /nfs/dbraw/zinc/89/24/72/573892472.db2.gz BJHOVEADRXJJJM-UHFFFAOYSA-N 0 0 193.275 1.465 10 30 ADEERN CO[C@H](C=O)CCc1cccc(F)c1 257894835 573892483 /nfs/dbraw/zinc/89/24/83/573892483.db2.gz XTVHOWVSUYKENQ-NSHDSACASA-N 0 0 196.221 1.972 10 30 ADEERN CC(C)Cc1onc(N)c1C#N 84427983 573892487 /nfs/dbraw/zinc/89/24/87/573892487.db2.gz GYXKQTAKUSODSP-UHFFFAOYSA-N 0 0 165.196 1.327 10 30 ADEERN C=CC[C@H](C)[C@H](O)c1cn(C)nc1C 715048544 573892509 /nfs/dbraw/zinc/89/25/09/573892509.db2.gz YMNXEXHJFSORKD-KWQFWETISA-N 0 0 194.278 1.974 10 30 ADEERN CC(C)C#C[C@](C)(O)C(C)(C)CO 238182351 573892516 /nfs/dbraw/zinc/89/25/16/573892516.db2.gz FLGONVRJQHMCJX-NSHDSACASA-N 0 0 184.279 1.415 10 30 ADEERN CC1(C)CC(=O)C[C@H]1C#N 238180515 573892595 /nfs/dbraw/zinc/89/25/95/573892595.db2.gz JZGGJGRMJKUKLF-LURJTMIESA-N 0 0 137.182 1.515 10 30 ADEERN C=C[C@@H]1OC(C)(C)O[C@@]1(C)CC=O 238180863 573892604 /nfs/dbraw/zinc/89/26/04/573892604.db2.gz APXXVUSUYKFBLK-WPRPVWTQSA-N 0 0 184.235 1.672 10 30 ADEERN CCC(=O)[C@@H](C#N)c1ccccn1 84443967 573892716 /nfs/dbraw/zinc/89/27/16/573892716.db2.gz DAKOBTNEBCTHFT-QMMMGPOBSA-N 0 0 174.203 1.668 10 30 ADEERN N#C[C@H](c1cccnn1)c1ccc[nH]1 259221409 573892767 /nfs/dbraw/zinc/89/27/67/573892767.db2.gz RKHRGUHAANYUIJ-QMMMGPOBSA-N 0 0 184.202 1.460 10 30 ADEERN C=CC(=O)Cc1cc(C)nn1C 235762719 573892780 /nfs/dbraw/zinc/89/27/80/573892780.db2.gz VJVFTLZNLRBMDU-UHFFFAOYSA-N 0 0 164.208 1.026 10 30 ADEERN C=CC[C@H]1OC(C)(C)O[C@H]1O 238183078 573892803 /nfs/dbraw/zinc/89/28/03/573892803.db2.gz IFUBMYIRLFITHX-RNFRBKRXSA-N 0 0 158.197 1.032 10 30 ADEERN N#C[C@@H](N)Cc1cc(Cl)ccc1F 258990106 573892839 /nfs/dbraw/zinc/89/28/39/573892839.db2.gz FXPVYKRVADSJKE-QMMMGPOBSA-N 0 0 198.628 1.872 10 30 ADEERN CCC(F)(F)C=O 80317193 573892872 /nfs/dbraw/zinc/89/28/72/573892872.db2.gz CJOXVLREMABKOM-UHFFFAOYSA-N 0 0 108.087 1.231 10 30 ADEERN CC#CC[NH2+][C@H](CC)c1cnn(C)c1 131617493 573892918 /nfs/dbraw/zinc/89/29/18/573892918.db2.gz FCGIDIFZYYCEMU-LLVKDONJSA-N 0 0 191.278 1.484 10 30 ADEERN Cc1ccc(CCN(C)CC=O)cc1 258989945 573892924 /nfs/dbraw/zinc/89/29/24/573892924.db2.gz ZAQQUJBEXBBJDK-UHFFFAOYSA-N 0 0 191.274 1.668 10 30 ADEERN C[C@@H](NC(=O)CC#N)c1ccns1 716342786 573892962 /nfs/dbraw/zinc/89/29/62/573892962.db2.gz RMKRHOHCKZSRNB-ZCFIWIBFSA-N 0 0 195.247 1.234 10 30 ADEERN CC(C)c1nc(Cl)nc(N)c1C#N 238181067 573893078 /nfs/dbraw/zinc/89/30/78/573893078.db2.gz RBHNHDSFLRBGHF-UHFFFAOYSA-N 0 0 196.641 1.707 10 30 ADEERN C[C@@H]1CC[C@H]([C@@H](C)C=O)C(=O)C1 197117477 573893082 /nfs/dbraw/zinc/89/30/82/573893082.db2.gz JKARQGODPJXPSQ-HRDYMLBCSA-N 0 0 168.236 1.827 10 30 ADEERN CCc1ccc(C[C@H](N)C#N)cc1 258990175 573893092 /nfs/dbraw/zinc/89/30/92/573893092.db2.gz FZFONQXLYRJPSM-NSHDSACASA-N 0 0 174.247 1.642 10 30 ADEERN C#CCN[C@@](C)(C#N)C1(C)CC1 87364390 573893971 /nfs/dbraw/zinc/89/39/71/573893971.db2.gz DUZUZKDBQPAVQJ-JTQLQIEISA-N 0 0 162.236 1.292 10 30 ADEERN C#CCC(=O)Nc1cccc(O)c1C 235777929 573893936 /nfs/dbraw/zinc/89/39/36/573893936.db2.gz GRHQQDJTVOCBJF-UHFFFAOYSA-N 0 0 189.214 1.662 10 30 ADEERN N#Cc1ncc(C(F)F)c(N)c1F 238563074 573894014 /nfs/dbraw/zinc/89/40/14/573894014.db2.gz OXDOSEMOFQDNAR-UHFFFAOYSA-N 0 0 187.124 1.612 10 30 ADEERN COCCN[C@](C)(C#N)C1(C)CC1 87364392 573894019 /nfs/dbraw/zinc/89/40/19/573894019.db2.gz YUJLMUVSONSEHI-SNVBAGLBSA-N 0 0 182.267 1.305 10 30 ADEERN CC[C@H](C#N)CN(C)Cc1cc[nH]c1 258990689 573894148 /nfs/dbraw/zinc/89/41/48/573894148.db2.gz NAAHXHKISHBAMR-SNVBAGLBSA-N 0 0 191.278 1.996 10 30 ADEERN N#Cc1ccc(N)c2sc(N)cc12 306769592 573894237 /nfs/dbraw/zinc/89/42/37/573894237.db2.gz FPMDGAODQYFEAZ-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN C#CCCCNC(=O)CCC(F)F 393568691 573894275 /nfs/dbraw/zinc/89/42/75/573894275.db2.gz RKKBSOJQYFWOTN-UHFFFAOYSA-N 0 0 189.205 1.561 10 30 ADEERN C#CCN[C@](C)(C#N)C1(C)CC1 87364388 573894301 /nfs/dbraw/zinc/89/43/01/573894301.db2.gz DUZUZKDBQPAVQJ-SNVBAGLBSA-N 0 0 162.236 1.292 10 30 ADEERN N#Cc1cnc(C(F)F)c(N)c1F 238563051 573894306 /nfs/dbraw/zinc/89/43/06/573894306.db2.gz ZAWFNSOILBPDBT-UHFFFAOYSA-N 0 0 187.124 1.612 10 30 ADEERN CCc1cc(C)nc(CCS)n1 259222249 573894362 /nfs/dbraw/zinc/89/43/62/573894362.db2.gz YDDQPQJIZAWHLS-UHFFFAOYSA-N 0 0 182.292 1.820 10 30 ADEERN C[C@H](O)[C@@H](C)Nc1ccnc(C#N)c1 306352364 573894364 /nfs/dbraw/zinc/89/43/64/573894364.db2.gz AESDJOJIZKIUPR-SFYZADRCSA-N 0 0 191.234 1.134 10 30 ADEERN Cc1nn(C2COC2)c(C)c1CC#N 257895004 573894368 /nfs/dbraw/zinc/89/43/68/573894368.db2.gz XWTVZZNPLXLMQN-UHFFFAOYSA-N 0 0 191.234 1.137 10 30 ADEERN N#Cc1cnn([C@H]2CCCOC2)c1 257822680 573894883 /nfs/dbraw/zinc/89/48/83/573894883.db2.gz GDRZQEDGGXODOS-VIFPVBQESA-N 0 0 177.207 1.106 10 30 ADEERN C=CC[C@H](CO)CC1(C)OCCO1 238174080 573894491 /nfs/dbraw/zinc/89/44/91/573894491.db2.gz LJNVETWHKICIDA-VIFPVBQESA-N 0 0 186.251 1.324 10 30 ADEERN N#Cn1ncc(N=[N+]=[N-])c(Cl)c1=O 238563169 573894547 /nfs/dbraw/zinc/89/45/47/573894547.db2.gz ZKXBLZLCVURGTH-UHFFFAOYSA-N 0 0 196.557 1.168 10 30 ADEERN COC(O)=CC(=O)c1ccccc1 102428639 573894606 /nfs/dbraw/zinc/89/46/06/573894606.db2.gz SPFXLLNQNFPWGO-JXMROGBWSA-N 0 0 178.187 1.915 10 30 ADEERN COc1cc(O)ccc1C(C)(C)C=O 257894987 573894615 /nfs/dbraw/zinc/89/46/15/573894615.db2.gz XWENBTWUCYUMOQ-UHFFFAOYSA-N 0 0 194.230 1.877 10 30 ADEERN NC(=S)/N=C/c1cccs1 238563449 573894673 /nfs/dbraw/zinc/89/46/73/573894673.db2.gz DPXOCOGMSBFBIG-XBXARRHUSA-N 0 0 170.262 1.411 10 30 ADEERN NC(=S)/C(=N\O)Nc1ccccc1 238563529 573894679 /nfs/dbraw/zinc/89/46/79/573894679.db2.gz AVCJKMFICRXRFH-UHFFFAOYSA-N 0 0 195.247 1.172 10 30 ADEERN CCC(=O)[C@@H](C#N)c1ccncc1 84443976 573894727 /nfs/dbraw/zinc/89/47/27/573894727.db2.gz IYBRDCGZFXQACZ-VIFPVBQESA-N 0 0 174.203 1.668 10 30 ADEERN N#C[C@H]1C[NH2+]C[C@@H]1c1ccoc1 238563128 573894730 /nfs/dbraw/zinc/89/47/30/573894730.db2.gz QETXBESKECPDOA-DTWKUNHWSA-N 0 0 162.192 1.106 10 30 ADEERN O=CCCc1cc(F)c2c(c1)OCO2 258173619 573894763 /nfs/dbraw/zinc/89/47/63/573894763.db2.gz VYWTYMJRZLPNBF-UHFFFAOYSA-N 0 0 196.177 1.686 10 30 ADEERN CCCOC(=O)CCCS 80383967 573894769 /nfs/dbraw/zinc/89/47/69/573894769.db2.gz ZNTQGPDWPSEWQW-UHFFFAOYSA-N 0 0 162.254 1.650 10 30 ADEERN C=C1CNC(=O)CC(C)(C)C1 238174886 573894771 /nfs/dbraw/zinc/89/47/71/573894771.db2.gz RJYGFFSVASQRTC-UHFFFAOYSA-N 0 0 153.225 1.479 10 30 ADEERN N#Cc1c(N)noc1C1CCOCC1 84453674 573894792 /nfs/dbraw/zinc/89/47/92/573894792.db2.gz DNRBJPFZFYFPCJ-UHFFFAOYSA-N 0 0 193.206 1.022 10 30 ADEERN CC(C)=N/N=C(/N)C(F)(F)F 238175122 573894800 /nfs/dbraw/zinc/89/48/00/573894800.db2.gz OBAMWKCRUWMYNH-UHFFFAOYSA-N 0 0 167.134 1.302 10 30 ADEERN N#Cc1cnoc1-c1ccncc1 84443118 573894815 /nfs/dbraw/zinc/89/48/15/573894815.db2.gz PFESGVBVUASIMX-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN C=CC[C@@H](O)CC1(C)OCCO1 238174755 573894817 /nfs/dbraw/zinc/89/48/17/573894817.db2.gz GXLPWXULWMJPTB-MRVPVSSYSA-N 0 0 172.224 1.077 10 30 ADEERN CC1=CC[C@H]2[C@H](C=O)[C@@H]12 238174013 573894825 /nfs/dbraw/zinc/89/48/25/573894825.db2.gz IBXXRHPDQRALOF-FXQIFTODSA-N 0 0 122.167 1.398 10 30 ADEERN C[C@H](C#N)[C@](C)(O)C1(C)CC1 87369156 573897596 /nfs/dbraw/zinc/89/75/96/573897596.db2.gz GYXKJSKMRXIICL-APPZFPTMSA-N 0 0 153.225 1.697 10 30 ADEERN CC1(C[C@H](N)C#N)CCCC1 238174573 573895798 /nfs/dbraw/zinc/89/57/98/573895798.db2.gz BGUMDZMILZQDPE-QMMMGPOBSA-N 0 0 152.241 1.808 10 30 ADEERN N#CC1(CNCc2cc[nH]c2)CC1 258993148 573897133 /nfs/dbraw/zinc/89/71/33/573897133.db2.gz VRUWBNXTQDYHCM-UHFFFAOYSA-N 0 0 175.235 1.408 10 30 ADEERN C=CC[C@@H](CO)CC1(C)OCCO1 238174541 573897156 /nfs/dbraw/zinc/89/71/56/573897156.db2.gz LJNVETWHKICIDA-SECBINFHSA-N 0 0 186.251 1.324 10 30 ADEERN CC(C)(CO)SC1N=C=CS1 642835831 573896810 /nfs/dbraw/zinc/89/68/10/573896810.db2.gz DFMVEQAOLAGSPJ-UHFFFAOYSA-N 0 0 188.297 1.192 10 30 ADEERN C=C[C@H](O)CC1(C)CC1 238174410 573896843 /nfs/dbraw/zinc/89/68/43/573896843.db2.gz FAXLUFADHSELPO-ZETCQYMHSA-N 0 0 126.199 1.724 10 30 ADEERN CC(C)C#C[C@H](O)C(C)(C)[C@@H](C)O 238182168 573896882 /nfs/dbraw/zinc/89/68/82/573896882.db2.gz GWWCHMCOCQGDRW-ZJUUUORDSA-N 0 0 184.279 1.414 10 30 ADEERN C=CC[C@@]1(C)C(=O)N[C@H](C(C)C)C1=O 238174689 573896957 /nfs/dbraw/zinc/89/69/57/573896957.db2.gz ITOFEOLOYSIJRN-LDYMZIIASA-N 0 0 195.262 1.292 10 30 ADEERN CC1=CC[C@@H]2[C@H]1[C@@H]2C=O 238173878 573896970 /nfs/dbraw/zinc/89/69/70/573896970.db2.gz IBXXRHPDQRALOF-RNJXMRFFSA-N 0 0 122.167 1.398 10 30 ADEERN C=CC[C@H](O)CC1(C)OCCO1 238174439 573897028 /nfs/dbraw/zinc/89/70/28/573897028.db2.gz GXLPWXULWMJPTB-QMMMGPOBSA-N 0 0 172.224 1.077 10 30 ADEERN Cn1ccnc1[C@@H](C#N)c1ccccn1 258990856 573897067 /nfs/dbraw/zinc/89/70/67/573897067.db2.gz AQFOGJGQVGZZLB-VIFPVBQESA-N 0 0 198.229 1.471 10 30 ADEERN CO/N=C(/CO)c1ccccc1 145047505 573897069 /nfs/dbraw/zinc/89/70/69/573897069.db2.gz AYWWVRYMCRLLBS-KTKRTIGZSA-N 0 0 165.192 1.029 10 30 ADEERN C[C@@H](CC#N)N(C)C(=O)c1ncco1 259578464 573897111 /nfs/dbraw/zinc/89/71/11/573897111.db2.gz FHSXGTFCQRJGQX-ZETCQYMHSA-N 0 0 193.206 1.049 10 30 ADEERN CC(=O)Cc1c(F)cccc1C#N 306768922 573897118 /nfs/dbraw/zinc/89/71/18/573897118.db2.gz FEQRDENPXCWMSE-UHFFFAOYSA-N 0 0 177.178 1.829 10 30 ADEERN C=C[C@@H](O)CC1(C)CC1 238174729 573897119 /nfs/dbraw/zinc/89/71/19/573897119.db2.gz FAXLUFADHSELPO-SSDOTTSWSA-N 0 0 126.199 1.724 10 30 ADEERN N#Cc1cnoc1-c1cccnc1 84443116 573897160 /nfs/dbraw/zinc/89/71/60/573897160.db2.gz FUDDKLRKFJKIFD-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN C[C@H]1O[C@@]1(C)C(=O)NC(C)(C)C 76598534 573897685 /nfs/dbraw/zinc/89/76/85/573897685.db2.gz KKOOHNODDVQQJI-HZGVNTEJSA-N 0 0 171.240 1.079 10 30 ADEERN C=C1COC[C@H](O)C(C)(C)C1 238174924 573897198 /nfs/dbraw/zinc/89/71/98/573897198.db2.gz OFEAZPOYFPVQKF-QMMMGPOBSA-N 0 0 156.225 1.350 10 30 ADEERN N#Cc1cnc(OC(F)F)c(O)c1 306767925 573897208 /nfs/dbraw/zinc/89/72/08/573897208.db2.gz CZXNLKVYCSZMDM-UHFFFAOYSA-N 0 0 186.117 1.260 10 30 ADEERN C=C[C@H](C)[C@H]1OC(=O)N[C@@H]1C(C)C 238173852 573897281 /nfs/dbraw/zinc/89/72/81/573897281.db2.gz LLLCVFAQBLAGBG-DJLDLDEBSA-N 0 0 183.251 1.942 10 30 ADEERN CC1(C[C@@H](N)C#N)CCCC1 238174151 573897315 /nfs/dbraw/zinc/89/73/15/573897315.db2.gz BGUMDZMILZQDPE-MRVPVSSYSA-N 0 0 152.241 1.808 10 30 ADEERN C=CCC[C@H](O)/C=C/C 80439421 573897386 /nfs/dbraw/zinc/89/73/86/573897386.db2.gz CMKXPOHMMWHJSS-YZCDNWJKSA-N 0 0 126.199 1.890 10 30 ADEERN C=CC[C@@H]1CCC(O)=C1C(C)=O 238174257 573897399 /nfs/dbraw/zinc/89/73/99/573897399.db2.gz VKFHVGSWGYCJQJ-PSASIEDQSA-N 0 0 166.220 1.747 10 30 ADEERN N#Cc1cc(N2CCCC2)ccc1N 123027241 573897405 /nfs/dbraw/zinc/89/74/05/573897405.db2.gz NTQPIKFUENOKDH-UHFFFAOYSA-N 0 0 187.246 1.741 10 30 ADEERN CCC[S@@+](C)CCC(=O)[O-] 145047733 573897463 /nfs/dbraw/zinc/89/74/63/573897463.db2.gz MDHQWUYQDLUCFV-JTQLQIEISA-O 0 0 163.262 1.119 10 30 ADEERN N#Cc1c(-c2ccc[nH]2)noc1N 84443918 573897478 /nfs/dbraw/zinc/89/74/78/573897478.db2.gz AYJMSXRHNRWHQP-UHFFFAOYSA-N 0 0 174.163 1.124 10 30 ADEERN C=C[C@@H](O)CCC#CCC 238174688 573897483 /nfs/dbraw/zinc/89/74/83/573897483.db2.gz WQSJFISTGHPIIF-SECBINFHSA-N 0 0 138.210 1.727 10 30 ADEERN Cc1ccc(-c2noc(N)c2C#N)o1 84451200 573897730 /nfs/dbraw/zinc/89/77/30/573897730.db2.gz GEQSSDAGJMTIFI-UHFFFAOYSA-N 0 0 189.174 1.697 10 30 ADEERN CC1=C[C@@](C)(C=O)CS1 45793413 573897551 /nfs/dbraw/zinc/89/75/51/573897551.db2.gz GACXFMOHGWTWFN-ZETCQYMHSA-N 0 0 142.223 1.842 10 30 ADEERN CCC#CCCCCC(N)=O 238174160 573897570 /nfs/dbraw/zinc/89/75/70/573897570.db2.gz QOONQKKTQXXQNP-UHFFFAOYSA-N 0 0 153.225 1.446 10 30 ADEERN CC(C)[C@H]1O[C@]1(Cl)C=O 238182170 573897578 /nfs/dbraw/zinc/89/75/78/573897578.db2.gz ACPUWGQPOVZGLM-PHDIDXHHSA-N 0 0 148.589 1.175 10 30 ADEERN C=C1CC(C)(C)NC1=S 238174805 573897587 /nfs/dbraw/zinc/89/75/87/573897587.db2.gz GCAVDDBXFCAHKG-UHFFFAOYSA-N 0 0 141.239 1.642 10 30 ADEERN CC(=O)N(C)C1CCC(CC#N)CC1 258988812 573897598 /nfs/dbraw/zinc/89/75/98/573897598.db2.gz BEKITWUCJZFANS-UHFFFAOYSA-N 0 0 194.278 1.937 10 30 ADEERN O=CCNCc1coc2ccccc12 258993546 573897650 /nfs/dbraw/zinc/89/76/50/573897650.db2.gz ZKPNVNDNLFROMV-UHFFFAOYSA-N 0 0 189.214 1.721 10 30 ADEERN C=C[C@H](O)CCC#CCC 238174630 573897676 /nfs/dbraw/zinc/89/76/76/573897676.db2.gz WQSJFISTGHPIIF-VIFPVBQESA-N 0 0 138.210 1.727 10 30 ADEERN N#C[C@@H](c1cc[nH]c1)c1ncc[nH]1 258992902 573897722 /nfs/dbraw/zinc/89/77/22/573897722.db2.gz AUOBCMDTZIFQNG-QMMMGPOBSA-N 0 0 172.191 1.393 10 30 ADEERN CC1([C@@](C)(O)[C@@]2(C#N)CCOC2)CC1 87369214 573899669 /nfs/dbraw/zinc/89/96/69/573899669.db2.gz GMRLQFXVWKOQLX-GHMZBOCLSA-N 0 0 195.262 1.468 10 30 ADEERN CC1(C)CC2(C=CC(=O)C=C2)O1 238190379 573899635 /nfs/dbraw/zinc/89/96/35/573899635.db2.gz SNXWRVZBRSSSNP-UHFFFAOYSA-N 0 0 164.204 1.619 10 30 ADEERN C[C@@H](C#N)n1cc(C2CC2)cn1 401996565 573899648 /nfs/dbraw/zinc/89/96/48/573899648.db2.gz BYCPSHAACKMUAJ-ZETCQYMHSA-N 0 0 161.208 1.845 10 30 ADEERN CC(C)c1nnc([C@H](N)CS)o1 238190242 573899577 /nfs/dbraw/zinc/89/95/77/573899577.db2.gz YJIKJYGRFSBDIJ-RXMQYKEDSA-N 0 0 187.268 1.123 10 30 ADEERN C=CC(=O)/C=C/C 102310953 573899449 /nfs/dbraw/zinc/89/94/49/573899449.db2.gz ZMYSGNXLIXWNDV-HWKANZROSA-N 0 0 96.129 1.318 10 30 ADEERN N#Cc1c2c(nn1C1CC1)CCC2 257902734 573899451 /nfs/dbraw/zinc/89/94/51/573899451.db2.gz PEGWYVRFRBRUMS-UHFFFAOYSA-N 0 0 173.219 1.578 10 30 ADEERN CC1=C(C(C)(C)C)C[C@@H](O)C1=O 238189275 573899452 /nfs/dbraw/zinc/89/94/52/573899452.db2.gz MHOLBZQWSZLIDV-MRVPVSSYSA-N 0 0 168.236 1.683 10 30 ADEERN CCN(C)N=C(COC)CC(C)C 308460909 573899497 /nfs/dbraw/zinc/89/94/97/573899497.db2.gz HLWKFMPFASXUOZ-UHFFFAOYSA-N 0 0 186.299 1.987 10 30 ADEERN CC[C@@H](C#N)CN(C)Cc1cc[nH]c1 258990688 573899500 /nfs/dbraw/zinc/89/95/00/573899500.db2.gz NAAHXHKISHBAMR-JTQLQIEISA-N 0 0 191.278 1.996 10 30 ADEERN C[C@]12CCCCC1=CC(=O)C[C@H]2O 102298960 573899518 /nfs/dbraw/zinc/89/95/18/573899518.db2.gz MAMBRSMXTIHAFI-MNOVXSKESA-N 0 0 180.247 1.827 10 30 ADEERN C=C[C@@H](O)CC(=O)C(C)C 238190679 573899596 /nfs/dbraw/zinc/89/95/96/573899596.db2.gz ILBLMNADZXHBFO-SSDOTTSWSA-N 0 0 142.198 1.149 10 30 ADEERN CC1=C(C)[C@H](C(C)C)[C@@H](O)C1=O 238175559 573899566 /nfs/dbraw/zinc/89/95/66/573899566.db2.gz WNGQZJSKMYECQB-WCBMZHEXSA-N 0 0 168.236 1.539 10 30 ADEERN CC1([C@@]2(C)CO2)CC1 87367789 573899568 /nfs/dbraw/zinc/89/95/68/573899568.db2.gz 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175.216 1.757 10 30 ADEERN N#C[C@@]1(Cc2nccs2)CCOC1 87398169 573903739 /nfs/dbraw/zinc/90/37/39/573903739.db2.gz ZKRVIZMNJVNVHF-VIFPVBQESA-N 0 0 194.259 1.616 10 30 ADEERN C[C@H](C=NO)[C@H](O)c1ccccc1 393569518 573903764 /nfs/dbraw/zinc/90/37/64/573903764.db2.gz TUORLSBLOKPBRK-SCZZXKLOSA-N 0 0 179.219 1.816 10 30 ADEERN Cc1noc(C#N)c1-c1ncoc1C 259584263 573904125 /nfs/dbraw/zinc/90/41/25/573904125.db2.gz ZGLXOEYCSOPFHH-UHFFFAOYSA-N 0 0 189.174 1.818 10 30 ADEERN N#Cc1ccc(CN2CCCN2)cc1 306771782 573903800 /nfs/dbraw/zinc/90/38/00/573903800.db2.gz GWXVRMHVISXDOE-UHFFFAOYSA-N 0 0 187.246 1.269 10 30 ADEERN CC(C)(O)[C@]1(C)CCC=CC1=O 238192535 573903829 /nfs/dbraw/zinc/90/38/29/573903829.db2.gz ADSMUMAUFSPIQJ-SNVBAGLBSA-N 0 0 168.236 1.683 10 30 ADEERN Cc1cc2c(cc1[C@@H]1CO1)OCO2 259231717 573903874 /nfs/dbraw/zinc/90/38/74/573903874.db2.gz JSJANDAVHAFKNQ-JTQLQIEISA-N 0 0 178.187 1.795 10 30 ADEERN C=CCSCCCn1ccc(N)n1 393569015 573903908 /nfs/dbraw/zinc/90/39/08/573903908.db2.gz 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/nfs/dbraw/zinc/90/50/76/573905076.db2.gz GEYXAYGDTOKCEY-YFKPBYRVSA-N 0 0 195.247 1.093 10 30 ADEERN C[C@H](O)CNc1ccc(C#N)c(F)c1 306367092 573905100 /nfs/dbraw/zinc/90/51/00/573905100.db2.gz KDSKNXNCDNDXFQ-ZETCQYMHSA-N 0 0 194.209 1.490 10 30 ADEERN C=C1C(=O)C(C)=C(C)[C@@H]1CO 238192671 573905117 /nfs/dbraw/zinc/90/51/17/573905117.db2.gz ORAWUEFISRSUKX-QMMMGPOBSA-N 0 0 152.193 1.070 10 30 ADEERN Cc1csc(CN(C)[C@@H](C)C#N)n1 87376707 573905130 /nfs/dbraw/zinc/90/51/30/573905130.db2.gz RSKFOLKWAMITIN-QMMMGPOBSA-N 0 0 195.291 1.795 10 30 ADEERN CC[C@H](C#N)N(CC)CCC#N 44427826 573905138 /nfs/dbraw/zinc/90/51/38/573905138.db2.gz BHRFWKZNAWPJHG-SECBINFHSA-N 0 0 165.240 1.524 10 30 ADEERN SCc1nnc2cc(Cl)ccn12 257904424 573905159 /nfs/dbraw/zinc/90/51/59/573905159.db2.gz ASKGCLDYJQBZLS-UHFFFAOYSA-N 0 0 199.666 1.813 10 30 ADEERN C=CC[C@H](C)c1cnc(N)s1 642822784 573905196 /nfs/dbraw/zinc/90/51/96/573905196.db2.gz OTKKEIJRJHWRNW-LURJTMIESA-N 0 0 167.257 1.905 10 30 ADEERN Cc1csc(CN(C)[C@H](C)C#N)n1 87376711 573905334 /nfs/dbraw/zinc/90/53/34/573905334.db2.gz RSKFOLKWAMITIN-MRVPVSSYSA-N 0 0 195.291 1.795 10 30 ADEERN C#CCNc1cccc(C)c1[N+](=O)[O-] 235780978 573905341 /nfs/dbraw/zinc/90/53/41/573905341.db2.gz JQGKWXDVUMPPAB-UHFFFAOYSA-N 0 0 190.202 1.948 10 30 ADEERN C=C1C(=O)C(C)(C#N)C(=O)C1C 238192701 573906017 /nfs/dbraw/zinc/90/60/17/573906017.db2.gz AQZWZCUOLUANSS-UHFFFAOYSA-N 0 0 163.176 1.004 10 30 ADEERN N#CCc1ccnn1C1CCC1 258450164 573905421 /nfs/dbraw/zinc/90/54/21/573905421.db2.gz FSAORFBXUMCIAA-UHFFFAOYSA-N 0 0 161.208 1.674 10 30 ADEERN Cc1csc(CCCC=O)n1 87397469 573905452 /nfs/dbraw/zinc/90/54/52/573905452.db2.gz ZZNDJOOCQBNIGG-UHFFFAOYSA-N 0 0 169.249 1.973 10 30 ADEERN CC1(C)CC=C[C@H]1OCC=O 238192565 573905464 /nfs/dbraw/zinc/90/54/64/573905464.db2.gz SJUFGIOVSNDYDK-MRVPVSSYSA-N 0 0 154.209 1.557 10 30 ADEERN CCC1(C)CN(C(=O)CCC=O)C1 393568959 573905471 /nfs/dbraw/zinc/90/54/71/573905471.db2.gz ZNKFFEIIZCHBGX-UHFFFAOYSA-N 0 0 183.251 1.224 10 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/nfs/dbraw/zinc/90/77/01/573907701.db2.gz NOJQCRHGPZNBNH-XHNCKOQMSA-N 0 0 184.235 1.506 10 30 ADEERN O=CC(F)(F)C[C@H]1CCCO1 258521221 573907762 /nfs/dbraw/zinc/90/77/62/573907762.db2.gz MHHLFCCRSJXGIE-ZCFIWIBFSA-N 0 0 164.151 1.390 10 30 ADEERN CCCN(CC#N)C(=O)c1ccco1 44372865 573907777 /nfs/dbraw/zinc/90/77/77/573907777.db2.gz RKYYSYTVYNZNER-UHFFFAOYSA-N 0 0 192.218 1.655 10 30 ADEERN C#C[C@]12O[C@H]1C(C)(C)CCC2=O 238194578 573907818 /nfs/dbraw/zinc/90/78/18/573907818.db2.gz RZSRTKAOQXBXCE-WCBMZHEXSA-N 0 0 164.204 1.146 10 30 ADEERN CN[C@H](C#N)COCCC(F)(F)F 131712021 573907878 /nfs/dbraw/zinc/90/78/78/573907878.db2.gz LMSSYOFSYYLSRA-ZCFIWIBFSA-N 0 0 196.172 1.067 10 30 ADEERN Cc1cc(N(C)C)c(C#N)c(=S)[nH]1 150194107 573907880 /nfs/dbraw/zinc/90/78/80/573907880.db2.gz KYQVXCIMGDNBDZ-UHFFFAOYSA-N 0 0 193.275 1.990 10 30 ADEERN CCCN(CC#N)C(=O)[C@H]1C[C@H]1C 44373121 573907888 /nfs/dbraw/zinc/90/78/88/573907888.db2.gz ZNXJQOUZDWDZTP-BDAKNGLRSA-N 0 0 180.251 1.405 10 30 ADEERN C=CC[NH2+][C@@](C)(CC(C)C)C(=O)[O-] 41731795 573907892 /nfs/dbraw/zinc/90/78/92/573907892.db2.gz RZIWZOFQLXMCGI-JTQLQIEISA-N 0 0 185.267 1.651 10 30 ADEERN CCC(=O)C=C(OC)OC 238193507 573907916 /nfs/dbraw/zinc/90/79/16/573907916.db2.gz DACDMKQKCFFNQR-UHFFFAOYSA-N 0 0 144.170 1.100 10 30 ADEERN C[C@]1(C#N)C[C@@H]1C1CCOCC1 258999745 573907959 /nfs/dbraw/zinc/90/79/59/573907959.db2.gz MOFGIKGSHCAHBU-NXEZZACHSA-N 0 0 165.236 1.963 10 30 ADEERN N#C[C@H]1CNCc2sccc21 259580210 573908010 /nfs/dbraw/zinc/90/80/10/573908010.db2.gz KESPNXZMZUSWLS-LURJTMIESA-N 0 0 164.233 1.458 10 30 ADEERN CCC(=O)C=C=CC(C)(C)O 238193655 573908269 /nfs/dbraw/zinc/90/82/69/573908269.db2.gz DTIAXXINPLWARG-UHFFFAOYSA-N 0 0 154.209 1.448 10 30 ADEERN CCCN(CC#N)C(=O)[C@@H]1C[C@H]1C 44373117 573908105 /nfs/dbraw/zinc/90/81/05/573908105.db2.gz ZNXJQOUZDWDZTP-RKDXNWHRSA-N 0 0 180.251 1.405 10 30 ADEERN CCN(CCC#N)c1ccccn1 44413430 573908111 /nfs/dbraw/zinc/90/81/11/573908111.db2.gz IWLWRJLWHWITIV-UHFFFAOYSA-N 0 0 175.235 1.822 10 30 ADEERN CC(C)(O)c1cccc(CC#N)c1 238194482 573908156 /nfs/dbraw/zinc/90/81/56/573908156.db2.gz QRXCXTBJGZXJSV-UHFFFAOYSA-N 0 0 175.231 1.980 10 30 ADEERN COc1cccc2c1C[C@@H]2C=O 258521242 573908225 /nfs/dbraw/zinc/90/82/25/573908225.db2.gz MHPWMADZJSSXOK-SSDOTTSWSA-N 0 0 162.188 1.534 10 30 ADEERN C#C[C@@H](O)/C=C/CCCC 238193479 573908235 /nfs/dbraw/zinc/90/82/35/573908235.db2.gz SLCJNYVCYHAXSK-FCZSHJHJSA-N 0 0 138.210 1.727 10 30 ADEERN C=CCOc1nccc(C)c1N 235792967 573908241 /nfs/dbraw/zinc/90/82/41/573908241.db2.gz UUYUPEURRUUFOX-UHFFFAOYSA-N 0 0 164.208 1.537 10 30 ADEERN CC1(C)O[C@H]2C(=O)C=C[C@]2(C)O1 238194574 573909791 /nfs/dbraw/zinc/90/97/91/573909791.db2.gz TWQRQVWWYRDIDR-CBAPKCEASA-N 0 0 168.192 1.036 10 30 ADEERN C#C/C(C)=C/[C@@H](O)C#Cc1ccccc1 308780300 573909802 /nfs/dbraw/zinc/90/98/02/573909802.db2.gz XRGHFYLMGBUNRR-GETOMWPZSA-N 0 0 196.249 1.979 10 30 ADEERN CC1(C)O[C@H]2C(=O)C=C[C@@]2(C)O1 238194559 573909865 /nfs/dbraw/zinc/90/98/65/573909865.db2.gz TWQRQVWWYRDIDR-IONNQARKSA-N 0 0 168.192 1.036 10 30 ADEERN COc1ccc2c(c1)C[C@@H](CC#N)O2 259580382 573909322 /nfs/dbraw/zinc/90/93/22/573909322.db2.gz XGNDVLZFMQUIDL-SNVBAGLBSA-N 0 0 189.214 1.912 10 30 ADEERN C[C@@]1(C=O)CCCCS1 258454889 573909334 /nfs/dbraw/zinc/90/93/34/573909334.db2.gz GJBUOWPXGPFAQW-ZETCQYMHSA-N 0 0 144.239 1.861 10 30 ADEERN N#C[C@@H]1CNCc2sccc21 259580211 573909867 /nfs/dbraw/zinc/90/98/67/573909867.db2.gz KESPNXZMZUSWLS-ZCFIWIBFSA-N 0 0 164.233 1.458 10 30 ADEERN CON(C)c1ccc(N)c(C#N)c1 123053539 573909436 /nfs/dbraw/zinc/90/94/36/573909436.db2.gz VCHOCYKJTODMSX-UHFFFAOYSA-N 0 0 177.207 1.138 10 30 ADEERN CCC[C@H]1CN(CC#N)C(=O)N1C 259584652 573909456 /nfs/dbraw/zinc/90/94/56/573909456.db2.gz VXDILIGPUUMVFH-QMMMGPOBSA-N 0 0 181.239 1.046 10 30 ADEERN C[C@]1(C=O)CCCCS1 258454888 573909522 /nfs/dbraw/zinc/90/95/22/573909522.db2.gz GJBUOWPXGPFAQW-SSDOTTSWSA-N 0 0 144.239 1.861 10 30 ADEERN CC=C=CC(=O)CC 238193634 573909524 /nfs/dbraw/zinc/90/95/24/573909524.db2.gz NRVMCKXHPVVELJ-UHFFFAOYSA-N 0 0 110.156 1.697 10 30 ADEERN CCCN(CC#N)C(=O)[C@@H]1C[C@@H]1C 44373107 573909538 /nfs/dbraw/zinc/90/95/38/573909538.db2.gz ZNXJQOUZDWDZTP-DTWKUNHWSA-N 0 0 180.251 1.405 10 30 ADEERN CC1=C(C)C(=O)[C@H](C#N)C1 238194309 573909539 /nfs/dbraw/zinc/90/95/39/573909539.db2.gz ZNBJGMPZRBWQED-ZETCQYMHSA-N 0 0 135.166 1.435 10 30 ADEERN C[C@@]1(C#N)C[C@H]1C1CCOCC1 258999749 573909606 /nfs/dbraw/zinc/90/96/06/573909606.db2.gz MOFGIKGSHCAHBU-UWVGGRQHSA-N 0 0 165.236 1.963 10 30 ADEERN N#Cc1ccc(C2CC2)c(CO)n1 150191762 573909627 /nfs/dbraw/zinc/90/96/27/573909627.db2.gz PNYWDOPRMCYILE-UHFFFAOYSA-N 0 0 174.203 1.323 10 30 ADEERN CC1=C(C)C(=O)[C@@H](C#N)C1 238193700 573909644 /nfs/dbraw/zinc/90/96/44/573909644.db2.gz ZNBJGMPZRBWQED-SSDOTTSWSA-N 0 0 135.166 1.435 10 30 ADEERN CCCN(CC#N)C(=O)C1CCCC1 44372990 573909795 /nfs/dbraw/zinc/90/97/95/573909795.db2.gz UYPBRXXMYXMCCE-UHFFFAOYSA-N 0 0 194.278 1.939 10 30 ADEERN CCOC(=O)C1CCC(C#N)CC1 80766445 573909660 /nfs/dbraw/zinc/90/96/60/573909660.db2.gz ZBBUATJCJLZTCX-UHFFFAOYSA-N 0 0 181.235 1.879 10 30 ADEERN C=CCOc1ccc(N)c(C)n1 235792641 573909749 /nfs/dbraw/zinc/90/97/49/573909749.db2.gz VBSOECSVUBKVBG-UHFFFAOYSA-N 0 0 164.208 1.537 10 30 ADEERN CCCN(CC#N)C(=O)c1ccoc1 44372548 573910730 /nfs/dbraw/zinc/91/07/30/573910730.db2.gz ACRWELFGKFGNQK-UHFFFAOYSA-N 0 0 192.218 1.655 10 30 ADEERN Cn1ccc(Nc2ccncc2C#N)n1 259580820 573910711 /nfs/dbraw/zinc/91/07/11/573910711.db2.gz BKPWTMLCLYUJIT-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN CO[C@@H]1CCC[C@@H]1n1cc(C#N)cn1 306367440 573910731 /nfs/dbraw/zinc/91/07/31/573910731.db2.gz DDFGALUQCGCRKE-VHSXEESVSA-N 0 0 191.234 1.495 10 30 ADEERN O=C[C@]1(O)CCCc2c(F)cccc21 257898132 573912740 /nfs/dbraw/zinc/91/27/40/573912740.db2.gz YFYCTZSSORSQBV-LLVKDONJSA-N 0 0 194.205 1.549 10 30 ADEERN CN(CS)Cc1ccncc1 259004415 573912697 /nfs/dbraw/zinc/91/26/97/573912697.db2.gz ZJRDCDPAXHSDEO-UHFFFAOYSA-N 0 0 168.265 1.401 10 30 ADEERN CCCn1c(C#N)nc2c1CCC2 259581166 573911562 /nfs/dbraw/zinc/91/15/62/573911562.db2.gz FERAIPURMBBITH-UHFFFAOYSA-N 0 0 175.235 1.653 10 30 ADEERN CC(C)[C@]1(C)OC[C@@H](CC#N)O1 259003347 573911566 /nfs/dbraw/zinc/91/15/66/573911566.db2.gz ZNJYJIUSCQCELV-RKDXNWHRSA-N 0 0 169.224 1.688 10 30 ADEERN CC(C)[C@@H]1[C@@H](C=O)[C@@H]1C 238183920 573911570 /nfs/dbraw/zinc/91/15/70/573911570.db2.gz ZDWTYPNKUWZGHX-FXQIFTODSA-N 0 0 126.199 1.723 10 30 ADEERN CC(C)N(CCC#N)CCCC#N 44414950 573911575 /nfs/dbraw/zinc/91/15/75/573911575.db2.gz LYQSUTCCLGQFLB-UHFFFAOYSA-N 0 0 179.267 1.914 10 30 ADEERN Cc1onc2c(CC#N)nccc12 259581076 573911598 /nfs/dbraw/zinc/91/15/98/573911598.db2.gz FDTITAKNFJHNOP-UHFFFAOYSA-N 0 0 173.175 1.597 10 30 ADEERN N#Cc1ccc(-c2cc[nH]n2)c(N)c1 306362430 573911627 /nfs/dbraw/zinc/91/16/27/573911627.db2.gz SROPEWIRHVJHED-UHFFFAOYSA-N 0 0 184.202 1.531 10 30 ADEERN O=C[C@@H](O)CCc1cccc(Cl)c1 257897001 573911671 /nfs/dbraw/zinc/91/16/71/573911671.db2.gz VGSNLYTUDMQJKT-JTQLQIEISA-N 0 0 198.649 1.832 10 30 ADEERN C=CC[C@H](C)SC[C@@H](O)CO 715057742 573911692 /nfs/dbraw/zinc/91/16/92/573911692.db2.gz JINRTYRLGPACPO-YUMQZZPRSA-N 0 0 176.281 1.037 10 30 ADEERN C#CC[NH2+][C@@](C)(CCC(C)C)C(=O)[O-] 41730491 573911735 /nfs/dbraw/zinc/91/17/35/573911735.db2.gz MAXKOTHAZOTNHW-NSHDSACASA-N 0 0 197.278 1.489 10 30 ADEERN CC1(C=NN[C@@H]2CCSC2)CC1 388456880 573911778 /nfs/dbraw/zinc/91/17/78/573911778.db2.gz DIJGBFFNRGYSLK-MRVPVSSYSA-N 0 0 184.308 1.867 10 30 ADEERN C#CC[NH2+][C@](C)(CCC(C)C)C(=O)[O-] 41730495 573911832 /nfs/dbraw/zinc/91/18/32/573911832.db2.gz MAXKOTHAZOTNHW-LLVKDONJSA-N 0 0 197.278 1.489 10 30 ADEERN CC1(C)CC(=O)[C@@H](S)C(C)(C)[NH2+]1 238182628 573911838 /nfs/dbraw/zinc/91/18/38/573911838.db2.gz GDIOQQLWWJIDJZ-SSDOTTSWSA-N 0 0 187.308 1.404 10 30 ADEERN CC(C)[C@]1(C)OC[C@H](CC#N)O1 259003342 573911846 /nfs/dbraw/zinc/91/18/46/573911846.db2.gz ZNJYJIUSCQCELV-DTWKUNHWSA-N 0 0 169.224 1.688 10 30 ADEERN C=CC[C@@H]1OC(C)(C)O[C@H]1O 238183211 573911931 /nfs/dbraw/zinc/91/19/31/573911931.db2.gz IFUBMYIRLFITHX-NKWVEPMBSA-N 0 0 158.197 1.032 10 30 ADEERN CN(CCCC#N)c1ccccn1 259004401 573911940 /nfs/dbraw/zinc/91/19/40/573911940.db2.gz ZJDBJHOYJBFIPJ-UHFFFAOYSA-N 0 0 175.235 1.822 10 30 ADEERN N#Cc1nccn1[C@@H]1CCCO1 306526476 573911943 /nfs/dbraw/zinc/91/19/43/573911943.db2.gz UTVSAMLYYDYWAR-QMMMGPOBSA-N 0 0 163.180 1.064 10 30 ADEERN C=CC[NH2+][C@H](C(=O)[O-])C1(C)CCC1 686131941 573911948 /nfs/dbraw/zinc/91/19/48/573911948.db2.gz XCFJCCVDWAYTCD-MRVPVSSYSA-N 0 0 183.251 1.405 10 30 ADEERN C=CC(=O)C(=C)C(C)C 238183402 573911954 /nfs/dbraw/zinc/91/19/54/573911954.db2.gz WNTLTFSECKFREY-UHFFFAOYSA-N 0 0 124.183 1.954 10 30 ADEERN C#CC[NH2+][C@](C)(CC(C)C)C(=O)[O-] 41730872 573911959 /nfs/dbraw/zinc/91/19/59/573911959.db2.gz MWZDOBKBECPFRP-SNVBAGLBSA-N 0 0 183.251 1.099 10 30 ADEERN CC1C[C@@](C)(C#N)N[C@](C)(C#N)C1 238184112 573911962 /nfs/dbraw/zinc/91/19/62/573911962.db2.gz BNFVGZJSPQKZJW-UWVGGRQHSA-N 0 0 177.251 1.570 10 30 ADEERN C=C(OCC(C)=O)C(C)C 238184124 573912002 /nfs/dbraw/zinc/91/20/02/573912002.db2.gz UXZJMXFEQIVYIU-UHFFFAOYSA-N 0 0 142.198 1.762 10 30 ADEERN Cn1nccc1Nc1ccc(C#N)cn1 259584840 573912028 /nfs/dbraw/zinc/91/20/28/573912028.db2.gz BUGCRNMYIKUTDA-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN N#CCc1nccn1Cc1cccnc1 308780168 573912080 /nfs/dbraw/zinc/91/20/80/573912080.db2.gz JDFCLZOXEAGSRR-UHFFFAOYSA-N 0 0 198.229 1.392 10 30 ADEERN C#Cc1nc2c(o1)CCCC2 259236476 573912093 /nfs/dbraw/zinc/91/20/93/573912093.db2.gz KMSLMTJLYOTIHE-UHFFFAOYSA-N 0 0 147.177 1.535 10 30 ADEERN CC(C)Cc1c[nH]nc1CC#N 259581296 573912142 /nfs/dbraw/zinc/91/21/42/573912142.db2.gz FGDMCSDWOMWPKC-UHFFFAOYSA-N 0 0 163.224 1.674 10 30 ADEERN Cc1conc1C(=O)CCC#N 259581219 573912166 /nfs/dbraw/zinc/91/21/66/573912166.db2.gz FFHBRQVXLRZWHL-UHFFFAOYSA-N 0 0 164.164 1.470 10 30 ADEERN C[C@H](O)[C@H](C)Nc1ncccc1C#N 306523948 573912170 /nfs/dbraw/zinc/91/21/70/573912170.db2.gz WEHUDIBUQQXFJG-YUMQZZPRSA-N 0 0 191.234 1.134 10 30 ADEERN CC1=C(C)[C@@H](C(C)C)C(C=O)=C1O 238184090 573912201 /nfs/dbraw/zinc/91/22/01/573912201.db2.gz ZPQKRSJNRIIZTB-NXEZZACHSA-N 0 0 180.247 1.993 10 30 ADEERN C#CC(C)(C)Oc1ncc(C)cc1N 235784412 573912226 /nfs/dbraw/zinc/91/22/26/573912226.db2.gz QMABLNQFUFQLMF-UHFFFAOYSA-N 0 0 190.246 1.763 10 30 ADEERN C#CC[NH2+]C(CCC)(CCC)C(=O)[O-] 41731187 573912238 /nfs/dbraw/zinc/91/22/38/573912238.db2.gz MILMGVXCHFYZSK-UHFFFAOYSA-N 0 0 197.278 1.633 10 30 ADEERN C=CC[C@@H](C)SC[C@@H](O)CO 715057741 573912278 /nfs/dbraw/zinc/91/22/78/573912278.db2.gz JINRTYRLGPACPO-SFYZADRCSA-N 0 0 176.281 1.037 10 30 ADEERN C=CC[NH2+][C@@H](C(=O)[O-])C1(C)CCC1 686131947 573912280 /nfs/dbraw/zinc/91/22/80/573912280.db2.gz XCFJCCVDWAYTCD-QMMMGPOBSA-N 0 0 183.251 1.405 10 30 ADEERN Cc1cc(CNC[C@H](C)C#N)no1 44724723 573912319 /nfs/dbraw/zinc/91/23/19/573912319.db2.gz SWLQNHYDWCDRTH-SSDOTTSWSA-N 0 0 179.223 1.232 10 30 ADEERN C#CC(C)(C)Oc1nccc(C)c1N 235792545 573912764 /nfs/dbraw/zinc/91/27/64/573912764.db2.gz FFPOQMTWUJASNT-UHFFFAOYSA-N 0 0 190.246 1.763 10 30 ADEERN O=C[C@@H](F)C[C@@H]1CCCCO1 258451590 573912366 /nfs/dbraw/zinc/91/23/66/573912366.db2.gz FYKHMFHAWKVGGC-YUMQZZPRSA-N 0 0 160.188 1.483 10 30 ADEERN N#Cc1nc(C2CCC2)c[nH]1 259003854 573912442 /nfs/dbraw/zinc/91/24/42/573912442.db2.gz CGWHPVPSAANALG-UHFFFAOYSA-N 0 0 147.181 1.549 10 30 ADEERN CC1(C)OC[C@H]([C@@H]2CCC[C@@H]2C=O)O1 238183776 573912444 /nfs/dbraw/zinc/91/24/44/573912444.db2.gz FXITXPAUDXXNRI-OPRDCNLKSA-N 0 0 198.262 1.753 10 30 ADEERN Cc1cc2c(n1C)C[C@H](C#N)CC2 259581229 573912769 /nfs/dbraw/zinc/91/27/69/573912769.db2.gz FFNNVABEUZCJLN-SECBINFHSA-N 0 0 174.247 1.962 10 30 ADEERN C#CC(C)(C)Oc1ccc(N)c(C)n1 235792218 573912492 /nfs/dbraw/zinc/91/24/92/573912492.db2.gz LLCYMWSXGYGCPB-UHFFFAOYSA-N 0 0 190.246 1.763 10 30 ADEERN N#Cc1cc(O[C@@H]2CCOC2)ccn1 84686345 573912500 /nfs/dbraw/zinc/91/25/00/573912500.db2.gz ABXJSAHZMOOBBB-SNVBAGLBSA-N 0 0 190.202 1.121 10 30 ADEERN C#CC[C@@H](NN)c1c(C)cccc1C 235784695 573912519 /nfs/dbraw/zinc/91/25/19/573912519.db2.gz MDOSYIFPPRUKQI-LLVKDONJSA-N 0 0 188.274 1.831 10 30 ADEERN C#C/C(C)=C/[C@H](O)C#Cc1ccccc1 308780296 573912571 /nfs/dbraw/zinc/91/25/71/573912571.db2.gz XRGHFYLMGBUNRR-GCZGRYASSA-N 0 0 196.249 1.979 10 30 ADEERN N#C[C@H](c1ncccn1)C1CCC1 259238673 573912592 /nfs/dbraw/zinc/91/25/92/573912592.db2.gz SKOYFQNEMZVGMP-VIFPVBQESA-N 0 0 173.219 1.884 10 30 ADEERN Cc1nc(C(C)C)ncc1C#CCO 238183052 573912612 /nfs/dbraw/zinc/91/26/12/573912612.db2.gz PCQIGGIAWVDUAV-UHFFFAOYSA-N 0 0 190.246 1.252 10 30 ADEERN CC[C@@H](C(=O)[O-])[N@H+](C)CCCC#N 44622354 573912636 /nfs/dbraw/zinc/91/26/36/573912636.db2.gz LPTPVINMAAQBAP-QMMMGPOBSA-N 0 0 184.239 1.085 10 30 ADEERN O=C[C@H](F)C[C@@H]1CCCCO1 258451588 573912673 /nfs/dbraw/zinc/91/26/73/573912673.db2.gz FYKHMFHAWKVGGC-SFYZADRCSA-N 0 0 160.188 1.483 10 30 ADEERN CC1=C(C)[C@@H](C(C)C)[C@@H](O)C1=O 238184751 573916142 /nfs/dbraw/zinc/91/61/42/573916142.db2.gz WNGQZJSKMYECQB-PSASIEDQSA-N 0 0 168.236 1.539 10 30 ADEERN N#C[C@@H](N)c1c[nH]c2ccsc12 259581439 573916093 /nfs/dbraw/zinc/91/60/93/573916093.db2.gz FHMQWRAEDJXNKB-ZCFIWIBFSA-N 0 0 177.232 1.753 10 30 ADEERN N#C[C@H](N)c1c[nH]c2ccsc12 259581435 573916103 /nfs/dbraw/zinc/91/61/03/573916103.db2.gz FHMQWRAEDJXNKB-LURJTMIESA-N 0 0 177.232 1.753 10 30 ADEERN CC1=C(C#CC=O)CC1 238185488 573916150 /nfs/dbraw/zinc/91/61/50/573916150.db2.gz OZQCJGCFFVNPOO-UHFFFAOYSA-N 0 0 120.151 1.299 10 30 ADEERN N#C[C@H](N)CCOCCC(F)(F)F 131720277 573916151 /nfs/dbraw/zinc/91/61/51/573916151.db2.gz LXSDDSWXBNWDTI-ZCFIWIBFSA-N 0 0 196.172 1.196 10 30 ADEERN N#CCCC1=N[C@H]2CCC[C@H]2O1 259581387 573916159 /nfs/dbraw/zinc/91/61/59/573916159.db2.gz FGYYTDMEFHBLFD-JGVFFNPUSA-N 0 0 164.208 1.640 10 30 ADEERN C[C@@H](S)C(=O)Nc1cccnc1 84826998 573916164 /nfs/dbraw/zinc/91/61/64/573916164.db2.gz DGBCBLVXGIRTPS-ZCFIWIBFSA-N 0 0 182.248 1.338 10 30 ADEERN N#Cc1ncc(-c2cncs2)o1 259581455 573916409 /nfs/dbraw/zinc/91/64/09/573916409.db2.gz FHRIRONYXJABOH-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN C=C(CC)[C@@]1(O)CCCC1=O 238184305 573916372 /nfs/dbraw/zinc/91/63/72/573916372.db2.gz XLQNQYUESNNPOP-VIFPVBQESA-N 0 0 154.209 1.437 10 30 ADEERN CC1C[C@](C)(C#N)N[C@@](C)(C#N)C1 238185097 573916376 /nfs/dbraw/zinc/91/63/76/573916376.db2.gz BNFVGZJSPQKZJW-NXEZZACHSA-N 0 0 177.251 1.570 10 30 ADEERN CCOC(=O)[C@@H](C#N)C1CCC1 44544767 573915674 /nfs/dbraw/zinc/91/56/74/573915674.db2.gz IFZOQVIIABLAQG-QMMMGPOBSA-N 0 0 167.208 1.489 10 30 ADEERN CCOC(=O)[C@H](C#N)C1CCC1 44544770 573915735 /nfs/dbraw/zinc/91/57/35/573915735.db2.gz IFZOQVIIABLAQG-MRVPVSSYSA-N 0 0 167.208 1.489 10 30 ADEERN Cc1cc2c(c(C#N)c1C)OCCO2 258181725 573915751 /nfs/dbraw/zinc/91/57/51/573915751.db2.gz WPBYKIQSFZMXBP-UHFFFAOYSA-N 0 0 189.214 1.946 10 30 ADEERN CC1=C(C#CCCO)CCC1=O 238185518 573915766 /nfs/dbraw/zinc/91/57/66/573915766.db2.gz BHXYACWKNWLBJO-UHFFFAOYSA-N 0 0 164.204 1.052 10 30 ADEERN N#CCCc1nc(-c2cccnc2)c[nH]1 259005672 573915776 /nfs/dbraw/zinc/91/57/76/573915776.db2.gz 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0 153.181 1.869 10 30 ADEERN COC(=O)[C@@]1(CC=O)CC=CC[C@@H]1C 238395168 573930900 /nfs/dbraw/zinc/93/09/00/573930900.db2.gz CSBMYBPAGOSZGM-GXSJLCMTSA-N 0 0 196.246 1.721 10 30 ADEERN C=CC[C@@H](N)c1nc(CCC)no1 127749284 573930937 /nfs/dbraw/zinc/93/09/37/573930937.db2.gz RRSZMFHHLYPTKR-SSDOTTSWSA-N 0 0 181.239 1.598 10 30 ADEERN COC[C@@]1(C2CC2)CC(=O)C=CO1 87499263 573930958 /nfs/dbraw/zinc/93/09/58/573930958.db2.gz IXSASYADOBMESS-SNVBAGLBSA-N 0 0 182.219 1.285 10 30 ADEERN CC(C)[C@@H](C)CN[C@@H](C)C#N 81058375 573930959 /nfs/dbraw/zinc/93/09/59/573930959.db2.gz CXVOPZLETFBGEU-IUCAKERBSA-N 0 0 154.257 1.780 10 30 ADEERN N#Cc1cc(CF)cc2c1OCCO2 258181895 573930967 /nfs/dbraw/zinc/93/09/67/573930967.db2.gz WQNAKWSPHYEXOD-UHFFFAOYSA-N 0 0 193.177 1.799 10 30 ADEERN CC[C@@H](C#N)C(=O)N(C)[C@H](C)COC 44824788 573930994 /nfs/dbraw/zinc/93/09/94/573930994.db2.gz FAWZLXGGNLOCFA-BDAKNGLRSA-N 0 0 198.266 1.029 10 30 ADEERN Cc1ncc(C#N)cc1OC(F)F 306816634 573931002 /nfs/dbraw/zinc/93/10/02/573931002.db2.gz BYFMFSBDFOHHOT-UHFFFAOYSA-N 0 0 184.145 1.863 10 30 ADEERN CC[C@H](C#N)C(=O)N(C)[C@@H](C)COC 44824787 573931020 /nfs/dbraw/zinc/93/10/20/573931020.db2.gz FAWZLXGGNLOCFA-DTWKUNHWSA-N 0 0 198.266 1.029 10 30 ADEERN C#CC[C@H](NN)c1c(C)cccc1C 235808111 573931026 /nfs/dbraw/zinc/93/10/26/573931026.db2.gz MDOSYIFPPRUKQI-NSHDSACASA-N 0 0 188.274 1.831 10 30 ADEERN CC1(C)[C@@H](C(N)=O)CC[C@]1(C)C#N 238198840 573931028 /nfs/dbraw/zinc/93/10/28/573931028.db2.gz DUJHCWJHHMPACP-GMSGAONNSA-N 0 0 180.251 1.438 10 30 ADEERN O=CCCc1cncs1 81125430 573931795 /nfs/dbraw/zinc/93/17/95/573931795.db2.gz NVLQFEXDCYJOPR-UHFFFAOYSA-N 0 0 141.195 1.275 10 30 ADEERN CCC[C@H](C#N)C(=O)N1CCCC1 44808609 573931796 /nfs/dbraw/zinc/93/17/96/573931796.db2.gz SPXJAHGKBWXKBF-SECBINFHSA-N 0 0 180.251 1.549 10 30 ADEERN C=CC[C@@H](N)c1nc(C(C)(C)C)no1 127746535 573931109 /nfs/dbraw/zinc/93/11/09/573931109.db2.gz POJODIPTWRHOHQ-SSDOTTSWSA-N 0 0 195.266 1.943 10 30 ADEERN C=CC[C@H](N)c1nc(CC)no1 127742505 573931135 /nfs/dbraw/zinc/93/11/35/573931135.db2.gz WTOXDGYGVJGOMH-LURJTMIESA-N 0 0 167.212 1.208 10 30 ADEERN CC[C@H](C#N)[C@](O)(COC)C(C)C 87501854 573931167 /nfs/dbraw/zinc/93/11/67/573931167.db2.gz XHHDKVSPLPSCRG-ZJUUUORDSA-N 0 0 185.267 1.570 10 30 ADEERN COCCCNN=C(C)CC1CC1 308471122 573931182 /nfs/dbraw/zinc/93/11/82/573931182.db2.gz KLVOTCJYOXKYCY-UHFFFAOYSA-N 0 0 184.283 1.789 10 30 ADEERN CC(C)c1cc([C@@H]2CO2)no1 238198697 573931191 /nfs/dbraw/zinc/93/11/91/573931191.db2.gz KSQFZAMFVHTNNK-QMMMGPOBSA-N 0 0 153.181 1.869 10 30 ADEERN Cc1nn(C)cc1/C(Cl)=N/O 235812906 573931195 /nfs/dbraw/zinc/93/11/95/573931195.db2.gz YVAQJKMUCUAZOY-TWGQIWQCSA-N 0 0 173.603 1.103 10 30 ADEERN CCCCCN(C)C(=O)[C@@H](C)C#N 44822403 573931198 /nfs/dbraw/zinc/93/11/98/573931198.db2.gz QUJFRYUDGAYMRF-VIFPVBQESA-N 0 0 182.267 1.795 10 30 ADEERN C#CCCC(=O)N(C)[C@@H]1CC1(C)C 308470907 573931249 /nfs/dbraw/zinc/93/12/49/573931249.db2.gz KLCIKRAZGVGYAB-SECBINFHSA-N 0 0 179.263 1.657 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)N[C@H](C)C(C)C 44814495 573931293 /nfs/dbraw/zinc/93/12/93/573931293.db2.gz FXRXUKYIYCVTPI-NXEZZACHSA-N 0 0 196.294 1.943 10 30 ADEERN N#Cc1[nH]ccc(=O)c1Br 306819733 573931298 /nfs/dbraw/zinc/93/12/98/573931298.db2.gz HRPRTPHIEDWTNB-UHFFFAOYSA-N 0 0 199.007 1.421 10 30 ADEERN C=C(C)[C@@](O)(COC)C(C)C 87496217 573931413 /nfs/dbraw/zinc/93/14/13/573931413.db2.gz XLYZYEHPHHUXRS-VIFPVBQESA-N 0 0 158.241 1.596 10 30 ADEERN Cc1cc(NO)nc(C)c1C#N 306812959 573931416 /nfs/dbraw/zinc/93/14/16/573931416.db2.gz HNHKLWICXMEGSQ-UHFFFAOYSA-N 0 0 163.180 1.371 10 30 ADEERN Cc1cccc2c1NC[C@@H](C#N)O2 87504587 573931434 /nfs/dbraw/zinc/93/14/34/573931434.db2.gz LNLPREHCQWAWPE-MRVPVSSYSA-N 0 0 174.203 1.692 10 30 ADEERN COC[C@@H](C#N)C1CC1 87495767 573931446 /nfs/dbraw/zinc/93/14/46/573931446.db2.gz PJQYWIUYGVFERE-SSDOTTSWSA-N 0 0 125.171 1.183 10 30 ADEERN CC(C)[C@H](C#N)C(=O)N(C)CCC#N 44813214 573931453 /nfs/dbraw/zinc/93/14/53/573931453.db2.gz SEGFKRDIUFIHCY-VIFPVBQESA-N 0 0 193.250 1.154 10 30 ADEERN C#CCCC(=O)N(C)[C@H]1CC1(C)C 308470908 573931469 /nfs/dbraw/zinc/93/14/69/573931469.db2.gz KLCIKRAZGVGYAB-VIFPVBQESA-N 0 0 179.263 1.657 10 30 ADEERN C[C@]1(c2ccccn2)C[C@@H]1C#N 259015072 573931531 /nfs/dbraw/zinc/93/15/31/573931531.db2.gz OSFMYKIMRSZFOJ-SCZZXKLOSA-N 0 0 158.204 1.883 10 30 ADEERN C#CC1=C(C)[C@H](O)CSC1 211327374 573931566 /nfs/dbraw/zinc/93/15/66/573931566.db2.gz AJZCZIKQJPSLTG-MRVPVSSYSA-N 0 0 154.234 1.044 10 30 ADEERN COC[C@]1(C2CC2)CC(=O)C=CO1 87499260 573931612 /nfs/dbraw/zinc/93/16/12/573931612.db2.gz IXSASYADOBMESS-JTQLQIEISA-N 0 0 182.219 1.285 10 30 ADEERN CC[C@@H](C#N)[C@@](O)(COC)C(C)C 87501843 573931617 /nfs/dbraw/zinc/93/16/17/573931617.db2.gz XHHDKVSPLPSCRG-VHSXEESVSA-N 0 0 185.267 1.570 10 30 ADEERN N#C[C@H](c1cccnc1)c1ncc[nH]1 259243804 573931618 /nfs/dbraw/zinc/93/16/18/573931618.db2.gz SOZDKGZACFKERQ-SECBINFHSA-N 0 0 184.202 1.460 10 30 ADEERN CCCC1=C(C)C(=O)[C@@](C)(O)O1 238199954 573931643 /nfs/dbraw/zinc/93/16/43/573931643.db2.gz XYTVCKRNYACSJJ-VIFPVBQESA-N 0 0 170.208 1.368 10 30 ADEERN C#CC[C@@H](N)c1nc(CC(C)C)no1 127739028 573931659 /nfs/dbraw/zinc/93/16/59/573931659.db2.gz DFMKNRCLCGOXTM-MRVPVSSYSA-N 0 0 193.250 1.291 10 30 ADEERN CCC(CC)N(C)C(=O)[C@H](C)C#N 44823310 573931664 /nfs/dbraw/zinc/93/16/64/573931664.db2.gz CRPLAACDZAAABY-MRVPVSSYSA-N 0 0 182.267 1.793 10 30 ADEERN C=C[C@@H](NN)c1c(C)cccc1C 235818081 573931677 /nfs/dbraw/zinc/93/16/77/573931677.db2.gz FRDXNQLZNPQGKJ-SNVBAGLBSA-N 0 0 176.263 1.994 10 30 ADEERN CC#CCCC(=O)[C@H]1C[C@@H]1OCC 690075073 573931706 /nfs/dbraw/zinc/93/17/06/573931706.db2.gz KETBCADSNTVESY-KOLCDFICSA-N 0 0 180.247 1.784 10 30 ADEERN CCN[C@@](C)(C#N)CN(C)C1CCC1 127743832 573931707 /nfs/dbraw/zinc/93/17/07/573931707.db2.gz XNTRKPPVVHYASL-NSHDSACASA-N 0 0 195.310 1.362 10 30 ADEERN CC[C@H](C)NC(=O)[C@@H](C#N)C(C)C 44808775 573931711 /nfs/dbraw/zinc/93/17/11/573931711.db2.gz OQOFURNDTUEBNU-IUCAKERBSA-N 0 0 182.267 1.697 10 30 ADEERN CCCC1(C2(C=O)CC2)OCCO1 81118959 573931727 /nfs/dbraw/zinc/93/17/27/573931727.db2.gz QOXAKUJIMCMLPI-UHFFFAOYSA-N 0 0 184.235 1.509 10 30 ADEERN CN(C[C@](N)(C#N)C1CC1)C1CCC1 127748722 573931739 /nfs/dbraw/zinc/93/17/39/573931739.db2.gz XRPIRHZCCQMHTH-LLVKDONJSA-N 0 0 193.294 1.102 10 30 ADEERN C=CCN(C)c1ncc(C=O)cc1C 131736891 573931752 /nfs/dbraw/zinc/93/17/52/573931752.db2.gz OUEHUPUJVUKVTB-UHFFFAOYSA-N 0 0 190.246 1.825 10 30 ADEERN COC[C@@H](C=O)C(C)C 87500672 573932691 /nfs/dbraw/zinc/93/26/91/573932691.db2.gz HEBIDMRWFXZSTK-SSDOTTSWSA-N 0 0 130.187 1.104 10 30 ADEERN C#C[C@@H](O)/C=C/C(C)C 238220036 573932761 /nfs/dbraw/zinc/93/27/61/573932761.db2.gz VGJYAEOYNKALTA-HQZHTGGTSA-N 0 0 124.183 1.193 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)N(C)CCC#N 44813210 573932958 /nfs/dbraw/zinc/93/29/58/573932958.db2.gz SEGFKRDIUFIHCY-SECBINFHSA-N 0 0 193.250 1.154 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)NCC(C)(C)C 44823981 573932928 /nfs/dbraw/zinc/93/29/28/573932928.db2.gz WJTJDJOUQWCNOM-SECBINFHSA-N 0 0 196.294 1.944 10 30 ADEERN COC[C@@](Cl)(C#N)C1CC1 87498544 573932639 /nfs/dbraw/zinc/93/26/39/573932639.db2.gz ZHGXDUJEELRGAO-ZETCQYMHSA-N 0 0 159.616 1.544 10 30 ADEERN N#CCc1ccc([N+](=O)[O-])cc1C#N 123133312 573932640 /nfs/dbraw/zinc/93/26/40/573932640.db2.gz XQPRFQBEKHSYPT-UHFFFAOYSA-N 0 0 187.158 1.533 10 30 ADEERN CCc1ccc2c(c1)NC[C@H](C#N)O2 87503911 573932646 /nfs/dbraw/zinc/93/26/46/573932646.db2.gz XAVNQSKTZQVRFB-VIFPVBQESA-N 0 0 188.230 1.945 10 30 ADEERN CC[C@H](C#N)NC[C@](C)(OC)C1CC1 308465512 573932652 /nfs/dbraw/zinc/93/26/52/573932652.db2.gz GBKNFDRRNQPRFU-MNOVXSKESA-N 0 0 196.294 1.693 10 30 ADEERN CCCC(C#N)(CCC)C(N)=O 44811848 573932697 /nfs/dbraw/zinc/93/26/97/573932697.db2.gz SSKOGFNXVLXFJD-UHFFFAOYSA-N 0 0 168.240 1.582 10 30 ADEERN CC[C@@H](C)N[C@@](C#N)(COC)C(C)C 87494805 573932936 /nfs/dbraw/zinc/93/29/36/573932936.db2.gz BZMCTJGTEZOYLI-MNOVXSKESA-N 0 0 198.310 1.939 10 30 ADEERN N#CC(c1cc[nH]c1)c1cc[nH]c1 259243903 573932769 /nfs/dbraw/zinc/93/27/69/573932769.db2.gz SRNAYZGFMYHAGU-UHFFFAOYSA-N 0 0 171.203 1.998 10 30 ADEERN Cc1nc([C@H](N)C#N)c2ccccc2n1 259586083 573932777 /nfs/dbraw/zinc/93/27/77/573932777.db2.gz KWASDVZQVOXOCG-SECBINFHSA-N 0 0 198.229 1.462 10 30 ADEERN Nc1cc(CS)ccc1F 258183318 573932790 /nfs/dbraw/zinc/93/27/90/573932790.db2.gz SUEDIZODJJCOFX-UHFFFAOYSA-N 0 0 157.213 1.838 10 30 ADEERN CC[C@@H](C)[C@H](C)NC(=O)[C@@H](C)C#N 44824932 573932803 /nfs/dbraw/zinc/93/28/03/573932803.db2.gz SJEYQHGWKMJACQ-VGMNWLOBSA-N 0 0 182.267 1.697 10 30 ADEERN C=CCN(C)c1ccc(C=O)cn1 131738198 573932813 /nfs/dbraw/zinc/93/28/13/573932813.db2.gz LFYHQTZARSDLTH-UHFFFAOYSA-N 0 0 176.219 1.516 10 30 ADEERN CN(CCS)c1ccccc1C#N 87503379 573932838 /nfs/dbraw/zinc/93/28/38/573932838.db2.gz YZPKMCQWSUWGSA-UHFFFAOYSA-N 0 0 192.287 1.924 10 30 ADEERN C#C[C@@H](CCO)CCCC 238211237 573936093 /nfs/dbraw/zinc/93/60/93/573936093.db2.gz PAYQARZPSHKBSN-SECBINFHSA-N 0 0 140.226 1.808 10 30 ADEERN O=C[C@@H](O)c1cccc(Cl)c1 84990627 573936097 /nfs/dbraw/zinc/93/60/97/573936097.db2.gz UNHKXCUPZCQPBM-MRVPVSSYSA-N 0 0 170.595 1.572 10 30 ADEERN CCN[C@](C)(C#N)CN(C)C1CCC1 127743609 573934696 /nfs/dbraw/zinc/93/46/96/573934696.db2.gz XNTRKPPVVHYASL-LLVKDONJSA-N 0 0 195.310 1.362 10 30 ADEERN C#C[C@@H](C)C(=O)C(C)C 238202192 573936104 /nfs/dbraw/zinc/93/61/04/573936104.db2.gz DHWCJGUULXZFSX-SSDOTTSWSA-N 0 0 124.183 1.481 10 30 ADEERN CC(C)CCN1CCS[C@@H](C#N)C1 259586216 573936347 /nfs/dbraw/zinc/93/63/47/573936347.db2.gz BWBAJNQUUSKEAA-JTQLQIEISA-N 0 0 198.335 1.973 10 30 ADEERN C=C1CC(C)(C)C(CO)=CC1=O 81149676 573934777 /nfs/dbraw/zinc/93/47/77/573934777.db2.gz MFBRDGOAOINKSZ-UHFFFAOYSA-N 0 0 166.220 1.460 10 30 ADEERN CC#CCCC(=O)[C@@H]1C[C@@H]1OCC 690075083 573934781 /nfs/dbraw/zinc/93/47/81/573934781.db2.gz KETBCADSNTVESY-ONGXEEELSA-N 0 0 180.247 1.784 10 30 ADEERN CC(C)C[C@H](O)CCC=O 81138607 573934790 /nfs/dbraw/zinc/93/47/90/573934790.db2.gz OKGONOMDDOCYHS-MRVPVSSYSA-N 0 0 144.214 1.373 10 30 ADEERN CC(C)[C@H](O)C#Cc1ccccc1N 238208377 573934835 /nfs/dbraw/zinc/93/48/35/573934835.db2.gz MPZVXDVPOKUBJG-GFCCVEGCSA-N 0 0 189.258 1.637 10 30 ADEERN CN(C[C@H](C#N)NC1CC1)C1CCC1 127744337 573934868 /nfs/dbraw/zinc/93/48/68/573934868.db2.gz ACGVMOFLFFSAIX-JTQLQIEISA-N 0 0 193.294 1.115 10 30 ADEERN Cn1cc(-c2ncco2)nc1CC#N 259586505 573934870 /nfs/dbraw/zinc/93/48/70/573934870.db2.gz ZKWSXTGKOUBMIM-UHFFFAOYSA-N 0 0 188.190 1.141 10 30 ADEERN CC1(C)CCC2=C1C(O)=C(C=O)C2 238197302 573934950 /nfs/dbraw/zinc/93/49/50/573934950.db2.gz VFKOKOJYGHTSNL-MRVPVSSYSA-N 0 0 178.231 1.891 10 30 ADEERN CC[C@@H](C=O)CCC1(C)OCCO1 81137722 573934955 /nfs/dbraw/zinc/93/49/55/573934955.db2.gz AVZHIEGDJORCPN-SECBINFHSA-N 0 0 186.251 1.755 10 30 ADEERN N#CC1CN(c2ccccc2)C1 259586047 573934956 /nfs/dbraw/zinc/93/49/56/573934956.db2.gz KVCIIAYIDAOTHJ-UHFFFAOYSA-N 0 0 158.204 1.646 10 30 ADEERN Cc1cccc(=O)n1C/C=C\CS 211599141 573935000 /nfs/dbraw/zinc/93/50/00/573935000.db2.gz FPXZSAVMMNXOLO-IHWYPQMZSA-N 0 0 195.287 1.643 10 30 ADEERN Cc1noc(-c2noc(C#N)c2C)n1 259586427 573935063 /nfs/dbraw/zinc/93/50/63/573935063.db2.gz ZJSCMGOVIYPBSB-UHFFFAOYSA-N 0 0 190.162 1.213 10 30 ADEERN C#C[C@@](C)(C=O)NC(=O)OC(C)(C)C 238196598 573935131 /nfs/dbraw/zinc/93/51/31/573935131.db2.gz RWJZHLYGNXQELX-JTQLQIEISA-N 0 0 197.234 1.102 10 30 ADEERN CCCC1(C)C(=O)C=CC1=O 238196455 573935187 /nfs/dbraw/zinc/93/51/87/573935187.db2.gz FGZXNOBASHOPHG-UHFFFAOYSA-N 0 0 152.193 1.501 10 30 ADEERN N#Cc1cc(N)c(N)c2sccc12 306825706 573935199 /nfs/dbraw/zinc/93/51/99/573935199.db2.gz YHDHUPXQMKBSLF-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN C=CC[C@H](N)c1nc(C(C)(C)C)no1 127746733 573935206 /nfs/dbraw/zinc/93/52/06/573935206.db2.gz POJODIPTWRHOHQ-ZETCQYMHSA-N 0 0 195.266 1.943 10 30 ADEERN COc1ccc(O)cc1[C@H](F)C=O 257905063 573935260 /nfs/dbraw/zinc/93/52/60/573935260.db2.gz PNUBSKJDBQZKNI-MRVPVSSYSA-N 0 0 184.166 1.610 10 30 ADEERN C=CCN(/C=C\C(=O)OC)CC=C 211599695 573935286 /nfs/dbraw/zinc/93/52/86/573935286.db2.gz KBGBOVWAHJNHPY-TWGQIWQCSA-N 0 0 181.235 1.347 10 30 ADEERN CCC=C=CC#CCO 238216544 573935323 /nfs/dbraw/zinc/93/53/23/573935323.db2.gz TWRBUPANZAHSJD-UHFFFAOYSA-N 0 0 122.167 1.103 10 30 ADEERN C#CCCSc1ncns1 87515871 573935370 /nfs/dbraw/zinc/93/53/70/573935370.db2.gz DGDXHJOQJDCFTB-UHFFFAOYSA-N 0 0 170.262 1.654 10 30 ADEERN O[C@@H](CS)c1ccc2ncoc2c1 259245672 573935379 /nfs/dbraw/zinc/93/53/79/573935379.db2.gz PJJWYPIQIQBDOE-QMMMGPOBSA-N 0 0 195.243 1.791 10 30 ADEERN C#CCNCc1cc(F)ccc1OC 308465553 573935391 /nfs/dbraw/zinc/93/53/91/573935391.db2.gz GFFGIEZZSGOHCG-UHFFFAOYSA-N 0 0 193.221 1.557 10 30 ADEERN CC1(C)CCC2=C1C(O)=C(C=O)C2 238197326 573935402 /nfs/dbraw/zinc/93/54/02/573935402.db2.gz VFKOKOJYGHTSNL-QMMMGPOBSA-N 0 0 178.231 1.891 10 30 ADEERN CO[C@@](C)(C=O)Cc1ccc(F)cc1 257905340 573935441 /nfs/dbraw/zinc/93/54/41/573935441.db2.gz ZJJUYUSSCWWURE-LLVKDONJSA-N 0 0 196.221 1.972 10 30 ADEERN c1nsc(SC[C@@H]2CO2)n1 87514440 573935466 /nfs/dbraw/zinc/93/54/66/573935466.db2.gz SIZAVFGXJFGLRH-BYPYZUCNSA-N 0 0 174.250 1.029 10 30 ADEERN CC(C)[C@@](C)(O)[C@@H](C)C=O 238196357 573935522 /nfs/dbraw/zinc/93/55/22/573935522.db2.gz DDCXLFMTXZSRRP-JGVFFNPUSA-N 0 0 144.214 1.228 10 30 ADEERN CO[C@](C)(C=O)Cc1ccc(F)cc1 257905342 573935569 /nfs/dbraw/zinc/93/55/69/573935569.db2.gz ZJJUYUSSCWWURE-NSHDSACASA-N 0 0 196.221 1.972 10 30 ADEERN O=C[C@H](O)CC1CCCC1 84990558 573935739 /nfs/dbraw/zinc/93/57/39/573935739.db2.gz QJIIYQFFFCEXLD-MRVPVSSYSA-N 0 0 142.198 1.127 10 30 ADEERN C[C@]1(CSc2ncns2)CO1 87514436 573935748 /nfs/dbraw/zinc/93/57/48/573935748.db2.gz YGLIZRFYFLSONX-ZCFIWIBFSA-N 0 0 188.277 1.419 10 30 ADEERN N#CCCSc1ncns1 87514130 573935755 /nfs/dbraw/zinc/93/57/55/573935755.db2.gz RAQGNPFILKJCJQ-UHFFFAOYSA-N 0 0 171.250 1.544 10 30 ADEERN CO[C@@H](CC=O)c1ccccc1O 257904935 573935800 /nfs/dbraw/zinc/93/58/00/573935800.db2.gz PMBJSXKSUMMJIN-JTQLQIEISA-N 0 0 180.203 1.669 10 30 ADEERN O[C@H](CS)c1ccc2ncoc2c1 259245669 573935818 /nfs/dbraw/zinc/93/58/18/573935818.db2.gz PJJWYPIQIQBDOE-MRVPVSSYSA-N 0 0 195.243 1.791 10 30 ADEERN C[C@H](C#N)N1CCC(CCC#N)CC1 306832023 573935917 /nfs/dbraw/zinc/93/59/17/573935917.db2.gz LLXWSDNIUAYITJ-SNVBAGLBSA-N 0 0 191.278 1.914 10 30 ADEERN CC[C@@H](C#N)NC[C@](C)(OC)C1CC1 308465513 573936003 /nfs/dbraw/zinc/93/60/03/573936003.db2.gz GBKNFDRRNQPRFU-QWRGUYRKSA-N 0 0 196.294 1.693 10 30 ADEERN Cc1ncc(Br)nc1C#N 150296385 573936006 /nfs/dbraw/zinc/93/60/06/573936006.db2.gz VWBVGMHNZRKNKJ-UHFFFAOYSA-N 0 0 198.023 1.419 10 30 ADEERN CC(C)CCN1CCS[C@H](C#N)C1 259586218 573936020 /nfs/dbraw/zinc/93/60/20/573936020.db2.gz BWBAJNQUUSKEAA-SNVBAGLBSA-N 0 0 198.335 1.973 10 30 ADEERN Cc1cc(F)ccc1[C@@H](O)C=O 84990516 573936027 /nfs/dbraw/zinc/93/60/27/573936027.db2.gz MRADEDTVQZPRBO-VIFPVBQESA-N 0 0 168.167 1.366 10 30 ADEERN CNc1ccc([N+](=O)[O-])c(C#N)c1 123121591 573936045 /nfs/dbraw/zinc/93/60/45/573936045.db2.gz ODZZVUCAPOLFTL-UHFFFAOYSA-N 0 0 177.163 1.508 10 30 ADEERN O=C[C@@H](O)Cc1ccc2c(c1)CCC2 84990686 573936114 /nfs/dbraw/zinc/93/61/14/573936114.db2.gz IMRDSOSGCFARCN-LBPRGKRZSA-N 0 0 190.242 1.278 10 30 ADEERN CC(C)[C@@H](C)CN1C[C@@H](C#N)CC1=O 81121541 573936146 /nfs/dbraw/zinc/93/61/46/573936146.db2.gz NSRQQRHYJINXMU-VHSXEESVSA-N 0 0 194.278 1.651 10 30 ADEERN SCCSc1ncns1 87521246 573936169 /nfs/dbraw/zinc/93/61/69/573936169.db2.gz UBMUCCKWYKYCAN-UHFFFAOYSA-N 0 0 178.307 1.560 10 30 ADEERN CC#C[C@@H](CO)CCCC 238212585 573936179 /nfs/dbraw/zinc/93/61/79/573936179.db2.gz UZFZSYRBNMAMOS-SECBINFHSA-N 0 0 140.226 1.808 10 30 ADEERN Cc1ccc(C[C@@H](O)C=O)cc1 84990475 573936189 /nfs/dbraw/zinc/93/61/89/573936189.db2.gz NATNBRVDEWUNBE-SNVBAGLBSA-N 0 0 164.204 1.097 10 30 ADEERN CC1=C(C)C[C@@H](C=O)[C@@H](CO)C1 238196798 573936238 /nfs/dbraw/zinc/93/62/38/573936238.db2.gz ICTGAEAXUZZHJF-VHSXEESVSA-N 0 0 168.236 1.540 10 30 ADEERN Cc1nsc(SCC#N)n1 87514093 573936278 /nfs/dbraw/zinc/93/62/78/573936278.db2.gz WMMLXBKUQAWLPE-UHFFFAOYSA-N 0 0 171.250 1.462 10 30 ADEERN O=CCCSc1ncns1 87515653 573936288 /nfs/dbraw/zinc/93/62/88/573936288.db2.gz KGDBIDJQNSQYHV-UHFFFAOYSA-N 0 0 174.250 1.219 10 30 ADEERN C[C@@H](CC=O)c1ccncc1 81141397 573936309 /nfs/dbraw/zinc/93/63/09/573936309.db2.gz JCWKBCMRPATGFU-QMMMGPOBSA-N 0 0 149.193 1.774 10 30 ADEERN CC(C)[C@H](C)CN1C[C@@H](C#N)CC1=O 81121545 573936316 /nfs/dbraw/zinc/93/63/16/573936316.db2.gz NSRQQRHYJINXMU-NXEZZACHSA-N 0 0 194.278 1.651 10 30 ADEERN O=C[C@@H](O)c1ccccc1Cl 84990621 573936322 /nfs/dbraw/zinc/93/63/22/573936322.db2.gz NSJVGFAAWJLXDJ-MRVPVSSYSA-N 0 0 170.595 1.572 10 30 ADEERN CC[C@H](C#N)Sc1ncns1 87514115 573938120 /nfs/dbraw/zinc/93/81/20/573938120.db2.gz OQNZFPHKPJSAOB-RXMQYKEDSA-N 0 0 185.277 1.932 10 30 ADEERN C[C@]1(C2CCOCC2)C[C@H]1C#N 259018411 573938138 /nfs/dbraw/zinc/93/81/38/573938138.db2.gz PKGBWCIUJKDMRB-VHSXEESVSA-N 0 0 165.236 1.963 10 30 ADEERN O=C[C@H](O)c1cncc2ccccc12 84990648 573938169 /nfs/dbraw/zinc/93/81/69/573938169.db2.gz OBEFIWMQEZPHKE-NSHDSACASA-N 0 0 187.198 1.467 10 30 ADEERN C#CCNCc1cnoc1C1CC1 585365307 573938173 /nfs/dbraw/zinc/93/81/73/573938173.db2.gz LLCTUQQIKRQIHB-UHFFFAOYSA-N 0 0 176.219 1.275 10 30 ADEERN O=C[C@H](O)Cc1ccc2c(c1)CCC2 84990688 573938228 /nfs/dbraw/zinc/93/82/28/573938228.db2.gz IMRDSOSGCFARCN-GFCCVEGCSA-N 0 0 190.242 1.278 10 30 ADEERN C=C(C)CC(C(C)=O)C(C)=O 118572215 573939053 /nfs/dbraw/zinc/93/90/53/573939053.db2.gz MGCVEZHLLFRPRZ-UHFFFAOYSA-N 0 0 154.209 1.747 10 30 ADEERN C=C1C[C@H]1C(=O)C(C)C 238200978 573939063 /nfs/dbraw/zinc/93/90/63/573939063.db2.gz SYIUUJPXEOXPOY-SSDOTTSWSA-N 0 0 124.183 1.788 10 30 ADEERN CC12COC(C3(C#N)CC3)(OC1)OC2 259245324 573939129 /nfs/dbraw/zinc/93/91/29/573939129.db2.gz ABSWFFPQNDOCMX-UHFFFAOYSA-N 0 0 195.218 1.027 10 30 ADEERN C=CCNC(=O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1C 716473683 573939160 /nfs/dbraw/zinc/93/91/60/573939160.db2.gz AJHKAXMSYCTWBC-UTINFBMNSA-N 0 0 179.263 1.581 10 30 ADEERN CC[C@@H](C#N)NCc1cc(C)no1 44990956 573939192 /nfs/dbraw/zinc/93/91/92/573939192.db2.gz CIRDBPGTMWNYEH-QMMMGPOBSA-N 0 0 179.223 1.375 10 30 ADEERN COc1cc(C#N)cc([C@@H](C)O)c1O 258184289 573939224 /nfs/dbraw/zinc/93/92/24/573939224.db2.gz WUVSFUJBJNTMQC-ZCFIWIBFSA-N 0 0 193.202 1.326 10 30 ADEERN Cc1ccc(C)c([C@@H](O)C=O)c1 84990637 573939226 /nfs/dbraw/zinc/93/92/26/573939226.db2.gz DZNFMCGOFUKVQW-JTQLQIEISA-N 0 0 164.204 1.536 10 30 ADEERN CC1=C2C(=O)C=CC(=O)[C@H]2C1C 238200890 573939246 /nfs/dbraw/zinc/93/92/46/573939246.db2.gz IAHYLNGQHJTCKI-AOOOYVTPSA-N 0 0 162.188 1.277 10 30 ADEERN CC1=C2C(=O)CC[C@H](C=O)[C@@H]2CC1 238215185 573939301 /nfs/dbraw/zinc/93/93/01/573939301.db2.gz KLDCJDVZWQZESE-BDAKNGLRSA-N 0 0 178.231 1.891 10 30 ADEERN Cc1cccc([C@@H](N)C=O)c1 259244233 573939367 /nfs/dbraw/zinc/93/93/67/573939367.db2.gz HXFHIBBXSUMYLG-VIFPVBQESA-N 0 0 149.193 1.194 10 30 ADEERN N#CC1(Cc2cc[nH]c2)COC1 259023769 573939500 /nfs/dbraw/zinc/93/95/00/573939500.db2.gz AQWPWQYHHVXVGS-UHFFFAOYSA-N 0 0 162.192 1.097 10 30 ADEERN CCCCC#CC1=C(C)[C@H](O)CC1=O 238214695 573939505 /nfs/dbraw/zinc/93/95/05/573939505.db2.gz LTZUPYIBTQAGHD-LLVKDONJSA-N 0 0 192.258 1.830 10 30 ADEERN OCC#CCNc1ccc(Cl)cc1 258184571 573939549 /nfs/dbraw/zinc/93/95/49/573939549.db2.gz VHSXXGVIZUXCGJ-UHFFFAOYSA-N 0 0 195.649 1.748 10 30 ADEERN CC[C@H](C#N)NCc1cc(C)no1 44990958 573939554 /nfs/dbraw/zinc/93/95/54/573939554.db2.gz CIRDBPGTMWNYEH-MRVPVSSYSA-N 0 0 179.223 1.375 10 30 ADEERN C=CCNC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C 716473687 573939571 /nfs/dbraw/zinc/93/95/71/573939571.db2.gz AJHKAXMSYCTWBC-ZYUZMQFOSA-N 0 0 179.263 1.581 10 30 ADEERN Cc1ccc(C)c([C@H](O)C=O)c1 84990635 573939599 /nfs/dbraw/zinc/93/95/99/573939599.db2.gz DZNFMCGOFUKVQW-SNVBAGLBSA-N 0 0 164.204 1.536 10 30 ADEERN Cc1ccccc1[C@@](C)(O)CC=O 84996636 573941842 /nfs/dbraw/zinc/94/18/42/573941842.db2.gz DPCWAUPAGFVLQQ-NSHDSACASA-N 0 0 178.231 1.792 10 30 ADEERN C[C@H](CO)c1cc(C#N)c(F)cc1F 258184245 573941878 /nfs/dbraw/zinc/94/18/78/573941878.db2.gz WUBOSXCBQGDRBM-ZCFIWIBFSA-N 0 0 197.184 1.932 10 30 ADEERN Cc1cccc(C[C@@H](O)C=O)c1 84991018 573941914 /nfs/dbraw/zinc/94/19/14/573941914.db2.gz MZOPSCJYPQAEBF-SNVBAGLBSA-N 0 0 164.204 1.097 10 30 ADEERN Cc1ccc(C)c(C[C@H](O)C=O)c1 84991024 573941899 /nfs/dbraw/zinc/94/18/99/573941899.db2.gz TYIWYUZBZDCXJO-NSHDSACASA-N 0 0 178.231 1.406 10 30 ADEERN N#Cc1ccc(OCC=O)cc1F 87542759 573941905 /nfs/dbraw/zinc/94/19/05/573941905.db2.gz VSMWCYMLVPNVGG-UHFFFAOYSA-N 0 0 179.150 1.275 10 30 ADEERN COCC[C@@](C)(C#N)N1CCCC1 45044880 573941918 /nfs/dbraw/zinc/94/19/18/573941918.db2.gz YOAKPRFVKJLRRZ-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN Cc1cc(C)cc(C[C@@H](O)C=O)c1 84991235 573941945 /nfs/dbraw/zinc/94/19/45/573941945.db2.gz QIJFVTUVPHKWCO-LLVKDONJSA-N 0 0 178.231 1.406 10 30 ADEERN Cc1ccccc1[C@](C)(O)CC=O 84996634 573941954 /nfs/dbraw/zinc/94/19/54/573941954.db2.gz DPCWAUPAGFVLQQ-LLVKDONJSA-N 0 0 178.231 1.792 10 30 ADEERN Cc1cc([C@H](O)C=O)ccc1F 84991162 573941930 /nfs/dbraw/zinc/94/19/30/573941930.db2.gz JTIUUMNXKYWXHT-SECBINFHSA-N 0 0 168.167 1.366 10 30 ADEERN COCC[C@](C)(C#N)NCC(C)C 45043920 573941957 /nfs/dbraw/zinc/94/19/57/573941957.db2.gz SZINHNOOXDKNSN-SNVBAGLBSA-N 0 0 184.283 1.551 10 30 ADEERN CCC1=C[C@@H]2COC[C@@H]2CC1=O 238201482 573941960 /nfs/dbraw/zinc/94/19/60/573941960.db2.gz QGOCMBJYIFPETI-BDAKNGLRSA-N 0 0 166.220 1.558 10 30 ADEERN CCC1=C[C@@H]2COC[C@H]2CC1=O 238201503 573941966 /nfs/dbraw/zinc/94/19/66/573941966.db2.gz QGOCMBJYIFPETI-RKDXNWHRSA-N 0 0 166.220 1.558 10 30 ADEERN C#C[C@H](O)c1cnc(C)s1 235838049 573941816 /nfs/dbraw/zinc/94/18/16/573941816.db2.gz SMJAXUSHUXIYRX-LURJTMIESA-N 0 0 153.206 1.118 10 30 ADEERN Cc1ccc([C@H](O)C=O)cc1C 84990766 573941837 /nfs/dbraw/zinc/94/18/37/573941837.db2.gz WUECTVCHQFBLAJ-SNVBAGLBSA-N 0 0 164.204 1.536 10 30 ADEERN Cc1cccc([C@@](C)(O)CC=O)c1 84996252 573941980 /nfs/dbraw/zinc/94/19/80/573941980.db2.gz KODKULZOQGRQFZ-NSHDSACASA-N 0 0 178.231 1.792 10 30 ADEERN CCCC1C(=O)C(=O)CC1OC 238200769 573941851 /nfs/dbraw/zinc/94/18/51/573941851.db2.gz NKEJRIVBBYFOPK-SSDOTTSWSA-N 0 0 170.208 1.021 10 30 ADEERN C[C@@](O)(CC=O)c1ccco1 84996055 573941859 /nfs/dbraw/zinc/94/18/59/573941859.db2.gz INWSSOZUSFNAFW-MRVPVSSYSA-N 0 0 154.165 1.076 10 30 ADEERN CCCC=C=CC(=O)[C@@H]1CO1 238214489 573941862 /nfs/dbraw/zinc/94/18/62/573941862.db2.gz DKMRYKXUARUPBM-VIFPVBQESA-N 0 0 152.193 1.148 10 30 ADEERN O=CC(F)(F)Cc1ccc(O)cc1 257907596 573942772 /nfs/dbraw/zinc/94/27/72/573942772.db2.gz PVQFNYYKVLELEI-UHFFFAOYSA-N 0 0 186.157 1.769 10 30 ADEERN C[C@](O)(CC=O)C1CCCC1 84996423 573942833 /nfs/dbraw/zinc/94/28/33/573942833.db2.gz WVZDPKRKRLHRNW-VIFPVBQESA-N 0 0 156.225 1.517 10 30 ADEERN CC(C)C[C@](C)(O)CC=O 84996223 573944411 /nfs/dbraw/zinc/94/44/11/573944411.db2.gz SRPWZFPDNGKQCK-MRVPVSSYSA-N 0 0 144.214 1.373 10 30 ADEERN C=C[C@@H]1C(C)(C)C(=O)[C@]1(C)O 238203347 573943788 /nfs/dbraw/zinc/94/37/88/573943788.db2.gz AIOLXKONFGENOZ-HZGVNTEJSA-N 0 0 154.209 1.149 10 30 ADEERN CC1(C)[C@@H](C=O)C1(F)F 238203412 573943883 /nfs/dbraw/zinc/94/38/83/573943883.db2.gz MGRGSENPOUBWIW-SCSAIBSYSA-N 0 0 134.125 1.477 10 30 ADEERN CC(=C=CC#C[Si](C)(C)C)CO 238203831 573943922 /nfs/dbraw/zinc/94/39/22/573943922.db2.gz DVCRSRSGHCFPDG-UHFFFAOYSA-N 0 0 180.323 1.961 10 30 ADEERN CC(C)C[C@H](O)C#CBr 238201685 573943908 /nfs/dbraw/zinc/94/39/08/573943908.db2.gz MDWREVQSIBCNEO-SSDOTTSWSA-N 0 0 191.068 1.749 10 30 ADEERN Cc1ccc(C[C@H](O)C=O)cc1C 84991238 573943799 /nfs/dbraw/zinc/94/37/99/573943799.db2.gz VKLITUBTGSYMCB-NSHDSACASA-N 0 0 178.231 1.406 10 30 ADEERN C[C@H]1CC([C@H](O)C=O)C[C@H](C)C1 84991289 573943667 /nfs/dbraw/zinc/94/36/67/573943667.db2.gz GJEHCEGNENPLGT-NQMVMOMDSA-N 0 0 170.252 1.619 10 30 ADEERN C=C[C@H](C)[C@H](C)c1nc(CNC)no1 308880946 573943685 /nfs/dbraw/zinc/94/36/85/573943685.db2.gz QDVBENVTEYQQHT-YUMQZZPRSA-N 0 0 195.266 1.715 10 30 ADEERN C#CCC#C[C@@H](O)CC(C)C 238201763 573943731 /nfs/dbraw/zinc/94/37/31/573943731.db2.gz JLYJGFILCMWFTG-SNVBAGLBSA-N 0 0 150.221 1.420 10 30 ADEERN O=C[C@H](O)c1cnc2ccccc2c1 84991021 573943753 /nfs/dbraw/zinc/94/37/53/573943753.db2.gz CIOZLVGWZKDIEU-NSHDSACASA-N 0 0 187.198 1.467 10 30 ADEERN C=CC(=O)C1(C)CC1 87549308 573943768 /nfs/dbraw/zinc/94/37/68/573943768.db2.gz PUKKXPLTAQZSOC-UHFFFAOYSA-N 0 0 110.156 1.542 10 30 ADEERN C[C@](O)(CC=O)c1cncc(F)c1 84995897 573943822 /nfs/dbraw/zinc/94/38/22/573943822.db2.gz DJPKOCOIADDCIN-VIFPVBQESA-N 0 0 183.182 1.017 10 30 ADEERN CC(C)c1cnc(NCCC#N)nc1 259246404 573943824 /nfs/dbraw/zinc/94/38/24/573943824.db2.gz LBUFYNYKJTZVHV-UHFFFAOYSA-N 0 0 190.250 1.926 10 30 ADEERN C=C(C)C(=O)C1(C)CC1 87548905 573943842 /nfs/dbraw/zinc/94/38/42/573943842.db2.gz AHSXXROURSBJKJ-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN CC(C)O[C@@H]1O[C@H](C=O)C[C@@H]1C 238202169 573943859 /nfs/dbraw/zinc/94/38/59/573943859.db2.gz CMVBXDQZILYJSC-XHNCKOQMSA-N 0 0 172.224 1.361 10 30 ADEERN CCC1CCC([C@@H](O)C=O)CC1 84991078 573943870 /nfs/dbraw/zinc/94/38/70/573943870.db2.gz LVXBLIGBELQQCR-RTBKNWGFSA-N 0 0 170.252 1.763 10 30 ADEERN C=C[C@](C)(O)C(=O)C(C)C 238201864 573943927 /nfs/dbraw/zinc/94/39/27/573943927.db2.gz NHQUOGGRIUVFGR-QMMMGPOBSA-N 0 0 142.198 1.149 10 30 ADEERN N#Cc1ccc2c(c1)SC(=O)C2 306848198 573943934 /nfs/dbraw/zinc/94/39/34/573943934.db2.gz KZPJJPOBAZFUKC-UHFFFAOYSA-N 0 0 175.212 1.733 10 30 ADEERN Cc1cc(C)cc([C@H](O)C=O)c1 84991230 573943949 /nfs/dbraw/zinc/94/39/49/573943949.db2.gz HWYCGJHRMYWXFP-SNVBAGLBSA-N 0 0 164.204 1.536 10 30 ADEERN O=C[C@H](O)Cc1ccc(F)cc1F 84991242 573943963 /nfs/dbraw/zinc/94/39/63/573943963.db2.gz ZXJRKPXHIHARHH-MRVPVSSYSA-N 0 0 186.157 1.067 10 30 ADEERN O=C[C@H](O)c1ccc(F)c(F)c1F 84990775 573943984 /nfs/dbraw/zinc/94/39/84/573943984.db2.gz ASAFUHLWVGZEHS-LURJTMIESA-N 0 0 190.120 1.336 10 30 ADEERN CC(C)O[C@@H]1C=CC(=O)C1 238203495 573943987 /nfs/dbraw/zinc/94/39/87/573943987.db2.gz XYDPFMOULWYENJ-MRVPVSSYSA-N 0 0 140.182 1.309 10 30 ADEERN CC1(C)C(=O)CC[C@@H]1C=O 238203511 573944050 /nfs/dbraw/zinc/94/40/50/573944050.db2.gz TXDIHLGQYYUSRY-ZCFIWIBFSA-N 0 0 140.182 1.191 10 30 ADEERN O=C[C@H](O)c1ccccc1F 84991040 573944066 /nfs/dbraw/zinc/94/40/66/573944066.db2.gz HNDWKZXRIWTCPN-QMMMGPOBSA-N 0 0 154.140 1.058 10 30 ADEERN Cc1ccc([C@@](C)(O)CC=O)cn1 84996352 573944071 /nfs/dbraw/zinc/94/40/71/573944071.db2.gz JSZLCNFBRYNJDD-JTQLQIEISA-N 0 0 179.219 1.187 10 30 ADEERN C=C(CC(=O)[O-])C[C@H]1CCCC[N@H+]1C 258187103 573944178 /nfs/dbraw/zinc/94/41/78/573944178.db2.gz MJJMZNZXCWHXIZ-SNVBAGLBSA-N 0 0 197.278 1.892 10 30 ADEERN CC1=C[C@H](OC(C)C)O[C@H](C=O)C1 238202152 573944182 /nfs/dbraw/zinc/94/41/82/573944182.db2.gz UGKJGSNDUPBAHF-VHSXEESVSA-N 0 0 184.235 1.672 10 30 ADEERN C#Cc1ccc(NC(=O)CC)nc1 238215257 573944187 /nfs/dbraw/zinc/94/41/87/573944187.db2.gz QOERXLJPRMMDEU-UHFFFAOYSA-N 0 0 174.203 1.411 10 30 ADEERN C#C[C@H](O)c1sc(C)nc1C 235831665 573944211 /nfs/dbraw/zinc/94/42/11/573944211.db2.gz KWCZCIGJFWYXLZ-ZETCQYMHSA-N 0 0 167.233 1.427 10 30 ADEERN CC1CCC([C@H](O)C=O)CC1 84991082 573944229 /nfs/dbraw/zinc/94/42/29/573944229.db2.gz FTMFUJGVAJXOJH-AMDVSUOASA-N 0 0 156.225 1.373 10 30 ADEERN C[C@](O)(CC=O)c1cccc(F)c1 84996531 573944250 /nfs/dbraw/zinc/94/42/50/573944250.db2.gz OMBUHHVSZOOZPQ-JTQLQIEISA-N 0 0 182.194 1.622 10 30 ADEERN Cc1cc(F)ccc1[C@](C)(O)CC=O 84995926 573944262 /nfs/dbraw/zinc/94/42/62/573944262.db2.gz OSQHSAAMJSFOAB-LLVKDONJSA-N 0 0 196.221 1.931 10 30 ADEERN N#Cc1cnn([C@H]2CCCSC2)c1 257907604 573944263 /nfs/dbraw/zinc/94/42/63/573944263.db2.gz ZQJVOPWXGYUYNK-VIFPVBQESA-N 0 0 193.275 1.823 10 30 ADEERN CC[C@@H]1CCC[C@H]([C@H](O)C=O)C1 84991179 573944386 /nfs/dbraw/zinc/94/43/86/573944386.db2.gz FCRTVWFEZRMNNH-KXUCPTDWSA-N 0 0 170.252 1.763 10 30 ADEERN Cc1cc(C)cc([C@@H](O)C=O)c1 84991232 573944268 /nfs/dbraw/zinc/94/42/68/573944268.db2.gz HWYCGJHRMYWXFP-JTQLQIEISA-N 0 0 164.204 1.536 10 30 ADEERN C#CCONC[C@H]1CCC[C@H](C)C1 308469900 573944276 /nfs/dbraw/zinc/94/42/76/573944276.db2.gz KDYMVOJJDLWQEJ-QWRGUYRKSA-N 0 0 181.279 1.967 10 30 ADEERN O=C[C@H](O)Cc1cccc(F)c1F 84990886 573944292 /nfs/dbraw/zinc/94/42/92/573944292.db2.gz 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/nfs/dbraw/zinc/94/43/55/573944355.db2.gz QUXDFINXBGMLNM-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN CC(C)O[C@H]1C=CC(C)(C)[C@@H](C=O)O1 238202140 573944394 /nfs/dbraw/zinc/94/43/94/573944394.db2.gz YTDFNUYZQFHLPF-NXEZZACHSA-N 0 0 198.262 1.918 10 30 ADEERN CC(C)(CF)Nc1ccc(C#N)nn1 306841048 573945239 /nfs/dbraw/zinc/94/52/39/573945239.db2.gz AYRKYVRZQSRAFG-UHFFFAOYSA-N 0 0 194.213 1.508 10 30 ADEERN CC1(C)OC2=C(O1)C(=O)C=C2 238203123 573945246 /nfs/dbraw/zinc/94/52/46/573945246.db2.gz MTCGXMVXYAKWHE-UHFFFAOYSA-N 0 0 152.149 1.120 10 30 ADEERN N#Cc1cccc(N2C=NCC2)c1 257907436 573945357 /nfs/dbraw/zinc/94/53/57/573945357.db2.gz AFMNTCIPYORHAV-UHFFFAOYSA-N 0 0 171.203 1.407 10 30 ADEERN CCO[C@H]1CCCN(C[C@@H](C)C#N)C1 42422291 573945290 /nfs/dbraw/zinc/94/52/90/573945290.db2.gz YGXWOOOOGMRBHE-QWRGUYRKSA-N 0 0 196.294 1.647 10 30 ADEERN CC#Cc1cncc(Cl)n1 118744621 573945327 /nfs/dbraw/zinc/94/53/27/573945327.db2.gz HMYRBXCMCRGUJI-UHFFFAOYSA-N 0 0 152.584 1.501 10 30 ADEERN CC(C)[C@@H](C#N)NC(C)(C)C#N 238202431 573945345 /nfs/dbraw/zinc/94/53/45/573945345.db2.gz FVRLFKFLVNVCEJ-MRVPVSSYSA-N 0 0 165.240 1.426 10 30 ADEERN CCc1nccn1[C@H](C)C/C(N)=N\O 42419882 573945351 /nfs/dbraw/zinc/94/53/51/573945351.db2.gz HTCUVVHMMJOUQX-SSDOTTSWSA-N 0 0 196.254 1.143 10 30 ADEERN CC1(C)C(CO)=CC[C@@H]1CC=O 238205228 573948591 /nfs/dbraw/zinc/94/85/91/573948591.db2.gz QNKZDIRPROSZRK-MRVPVSSYSA-N 0 0 168.236 1.540 10 30 ADEERN N#C[C@H]1C[C@H]1C1CCOCC1 259247189 573946751 /nfs/dbraw/zinc/94/67/51/573946751.db2.gz SXDYDARJSHSLJO-BDAKNGLRSA-N 0 0 151.209 1.573 10 30 ADEERN C=C1CC[C@](C=O)(C(C)C)[C@@H](O)C1 238204436 573948825 /nfs/dbraw/zinc/94/88/25/573948825.db2.gz TZIVJHYBRMGBQX-QWRGUYRKSA-N 0 0 182.263 1.929 10 30 ADEERN C=C[C@H](O)C#CC(O)(CC)CC 238205741 573946801 /nfs/dbraw/zinc/94/68/01/573946801.db2.gz YUYPFZOIKSPZSO-VIFPVBQESA-N 0 0 168.236 1.088 10 30 ADEERN CC1(C)[C@@H](CC#N)CC[C@@]1(C)C(N)=O 238203976 573946816 /nfs/dbraw/zinc/94/68/16/573946816.db2.gz 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C=CCO[C@H](O)C(C)(Cl)Cl 238205259 573948305 /nfs/dbraw/zinc/94/83/05/573948305.db2.gz IRCQBNICWVLRBT-YFKPBYRVSA-N 0 0 185.050 1.701 10 30 ADEERN C#C[C@H](O)C1CC(C)C1 642825057 573948313 /nfs/dbraw/zinc/94/83/13/573948313.db2.gz LUOLJWVEZPHZMG-RRQHEKLDSA-N 0 0 124.183 1.027 10 30 ADEERN CCCN(CC#N)C(=O)OC(C)C 45092392 573948318 /nfs/dbraw/zinc/94/83/18/573948318.db2.gz KNLPDJZBVQGHBI-UHFFFAOYSA-N 0 0 184.239 1.767 10 30 ADEERN C=CCC[C@H]1NC(=O)C1(C)C 238205789 573948328 /nfs/dbraw/zinc/94/83/28/573948328.db2.gz VFPFASMIHMVKHJ-SSDOTTSWSA-N 0 0 153.225 1.477 10 30 ADEERN Cc1cc(C)c(CCO)cc1C#N 257913652 573948377 /nfs/dbraw/zinc/94/83/77/573948377.db2.gz BEJUAJSAXAVUTJ-UHFFFAOYSA-N 0 0 175.231 1.710 10 30 ADEERN CCOc1ccc([C@@H](N)C=O)cc1 259249297 573948381 /nfs/dbraw/zinc/94/83/81/573948381.db2.gz IBBYIENKBFBUGW-JTQLQIEISA-N 0 0 179.219 1.284 10 30 ADEERN CC=C=CC(=O)c1cncs1 87572778 573948382 /nfs/dbraw/zinc/94/83/82/573948382.db2.gz IFPBVAVTEHRFNR-UHFFFAOYSA-N 0 0 165.217 1.739 10 30 ADEERN C=CC(C)(C)[C@@H](O)C(C)=O 238206329 573948428 /nfs/dbraw/zinc/94/84/28/573948428.db2.gz ZXNWKGNCDKQRKX-ZETCQYMHSA-N 0 0 142.198 1.149 10 30 ADEERN CCC(O)(C#CC(C)=O)CC 238205611 573948439 /nfs/dbraw/zinc/94/84/39/573948439.db2.gz VOVGOZQVYNKHPT-UHFFFAOYSA-N 0 0 154.209 1.130 10 30 ADEERN C[C@@](O)(CC=O)Cc1cccs1 84996711 573948451 /nfs/dbraw/zinc/94/84/51/573948451.db2.gz MPGLUJBKDLSVBP-SECBINFHSA-N 0 0 184.260 1.631 10 30 ADEERN CC(C)[C@@H](C)/C=N/NC(N)=S 238205924 573948527 /nfs/dbraw/zinc/94/85/27/573948527.db2.gz GKCDZJJKSIPPDR-UYHMVEIHSA-N 0 0 173.285 1.098 10 30 ADEERN C[C@H](C#N)NCCCCn1ccnc1 45107019 573948537 /nfs/dbraw/zinc/94/85/37/573948537.db2.gz DPEIIVCPNMDSSG-SNVBAGLBSA-N 0 0 192.266 1.165 10 30 ADEERN Cc1ccc([C@@](C)(O)CC=O)s1 84996733 573948614 /nfs/dbraw/zinc/94/86/14/573948614.db2.gz NJUYGWAXEKOTIF-VIFPVBQESA-N 0 0 184.260 1.853 10 30 ADEERN CC(C)[C@]1(CO)C=CC(=O)CC1 238205209 573948616 /nfs/dbraw/zinc/94/86/16/573948616.db2.gz JUKJWZRYOHXNMU-SNVBAGLBSA-N 0 0 168.236 1.540 10 30 ADEERN CC(C)[C@](C)(O)[C@H](C)C=O 238204925 573948632 /nfs/dbraw/zinc/94/86/32/573948632.db2.gz DDCXLFMTXZSRRP-SFYZADRCSA-N 0 0 144.214 1.228 10 30 ADEERN C[C@H]1SCC[C@@]1(C#N)NCC1CC1 235672551 573948681 /nfs/dbraw/zinc/94/86/81/573948681.db2.gz JEEXZNXYZSLYJT-SCZZXKLOSA-N 0 0 196.319 1.774 10 30 ADEERN CC(C)C(C)(C=O)C=O 238207766 573950426 /nfs/dbraw/zinc/95/04/26/573950426.db2.gz XJFQXIGASLBZIU-UHFFFAOYSA-N 0 0 128.171 1.047 10 30 ADEERN CC(C)[C@](C)(O)[C@@H](C)C=O 238204822 573948685 /nfs/dbraw/zinc/94/86/85/573948685.db2.gz DDCXLFMTXZSRRP-YUMQZZPRSA-N 0 0 144.214 1.228 10 30 ADEERN CC/C=C(/C)C(=O)[C@@H](C)CO 238215321 573948709 /nfs/dbraw/zinc/94/87/09/573948709.db2.gz ZXGZUFPPWBLWGO-TVSKSKRASA-N 0 0 156.225 1.540 10 30 ADEERN CC(C)CCOCCNCC#N 45106899 573948727 /nfs/dbraw/zinc/94/87/27/573948727.db2.gz CJWIHDSACZFEMA-UHFFFAOYSA-N 0 0 170.256 1.162 10 30 ADEERN N#CC1C[C@@H]2C[C@@H]2C1 87566783 573948768 /nfs/dbraw/zinc/94/87/68/573948768.db2.gz 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/nfs/dbraw/zinc/94/92/70/573949270.db2.gz ZXGZUFPPWBLWGO-GRKOMRHMSA-N 0 0 156.225 1.540 10 30 ADEERN C#CCC[C@@H](O)c1cncs1 87573708 573949271 /nfs/dbraw/zinc/94/92/71/573949271.db2.gz LVZZUZHGYRUAFF-SSDOTTSWSA-N 0 0 167.233 1.590 10 30 ADEERN CCc1cnn([C@@H](C)C#N)c1 402181223 573949337 /nfs/dbraw/zinc/94/93/37/573949337.db2.gz OMYSSVKAMWUPQB-ZETCQYMHSA-N 0 0 149.197 1.530 10 30 ADEERN CC1(C)C(=O)C=CC[C@@H]1CC=O 238205248 573949350 /nfs/dbraw/zinc/94/93/50/573949350.db2.gz GVJDXLUGRRPAHH-MRVPVSSYSA-N 0 0 166.220 1.747 10 30 ADEERN CC1=C2C(=O)CC[C@@H](C=O)[C@H]2CC1 238215295 573949357 /nfs/dbraw/zinc/94/93/57/573949357.db2.gz KLDCJDVZWQZESE-DTWKUNHWSA-N 0 0 178.231 1.891 10 30 ADEERN CC(C)[C@@]1(O)CC(=O)C=C1Cl 238206032 573949406 /nfs/dbraw/zinc/94/94/06/573949406.db2.gz VDEMVBWYMKYJTI-QMMMGPOBSA-N 0 0 174.627 1.469 10 30 ADEERN C=CC[C@]1(O)C(=O)C(C=C)=C1C 238204411 573949430 /nfs/dbraw/zinc/94/94/30/573949430.db2.gz ITZSKOCTFCSBTA-SNVBAGLBSA-N 0 0 164.204 1.379 10 30 ADEERN CC1(C)[C@@H](CC#N)CC[C@]1(C)C(N)=O 238204008 573949514 /nfs/dbraw/zinc/94/95/14/573949514.db2.gz ZQRDMRQPBRVQTC-LDYMZIIASA-N 0 0 194.278 1.828 10 30 ADEERN CC(C)O[C@@H]1C=CC(C)(C)[C@H](C=O)O1 238204220 573949523 /nfs/dbraw/zinc/94/95/23/573949523.db2.gz YTDFNUYZQFHLPF-UWVGGRQHSA-N 0 0 198.262 1.918 10 30 ADEERN C=CCC[N@H+]1CCCC[C@]1(C)C(=O)[O-] 127646284 573949524 /nfs/dbraw/zinc/94/95/24/573949524.db2.gz YTQNZGUCIIKFRJ-LLVKDONJSA-N 0 0 197.278 1.892 10 30 ADEERN CCCN(CC#N)Cc1cccnc1 45092625 573949525 /nfs/dbraw/zinc/94/95/25/573949525.db2.gz ULHBJASUKZRKOM-UHFFFAOYSA-N 0 0 189.262 1.817 10 30 ADEERN Cc1cccc2nc(CCC#N)nn12 259249071 573949685 /nfs/dbraw/zinc/94/96/85/573949685.db2.gz AHFGYIQJLTWJCM-UHFFFAOYSA-N 0 0 186.218 1.494 10 30 ADEERN CCc1oc(C#N)c2nc[nH]c(=O)c12 259248950 573949735 /nfs/dbraw/zinc/94/97/35/573949735.db2.gz DOMJEQQYSDFRMI-UHFFFAOYSA-N 0 0 189.174 1.362 10 30 ADEERN Nc1cccc2oc(CS)nc12 104072239 573949775 /nfs/dbraw/zinc/94/97/75/573949775.db2.gz FCXJIZJCJGLWGJ-UHFFFAOYSA-N 0 0 180.232 1.840 10 30 ADEERN N#CCN1Cc2ccc(N)cc2C1 85005056 573949844 /nfs/dbraw/zinc/94/98/44/573949844.db2.gz CYWYKMZWTZWROW-UHFFFAOYSA-N 0 0 173.219 1.108 10 30 ADEERN C=CCOC(=O)NC(C)C 104082856 573949851 /nfs/dbraw/zinc/94/98/51/573949851.db2.gz UGRJZMYRYKSQFE-UHFFFAOYSA-N 0 0 143.186 1.307 10 30 ADEERN CCCCNC(=O)N(CC)CC#N 45049563 573949978 /nfs/dbraw/zinc/94/99/78/573949978.db2.gz ZWUVPUDUYDBERH-UHFFFAOYSA-N 0 0 183.255 1.342 10 30 ADEERN O=CCCc1ccc(O)c(F)c1O 258186826 573950060 /nfs/dbraw/zinc/95/00/60/573950060.db2.gz WZHTWLNWRDXYDR-UHFFFAOYSA-N 0 0 184.166 1.368 10 30 ADEERN Cc1nc(C#N)nc2c1ccn2C 259248810 573950129 /nfs/dbraw/zinc/95/01/29/573950129.db2.gz DLXNCLGPRZLHFV-UHFFFAOYSA-N 0 0 172.191 1.148 10 30 ADEERN Nc1ccc2oc(CS)nc2c1 104072234 573950153 /nfs/dbraw/zinc/95/01/53/573950153.db2.gz KIHFRROJCIXBAB-UHFFFAOYSA-N 0 0 180.232 1.840 10 30 ADEERN Cn1cc(C=O)c(C2CC2)c1C#N 259587312 573950184 /nfs/dbraw/zinc/95/01/84/573950184.db2.gz KWWWAAFPPCKGHS-UHFFFAOYSA-N 0 0 174.203 1.587 10 30 ADEERN CCCN(CC#N)CCCC(=O)OC 45092559 573950186 /nfs/dbraw/zinc/95/01/86/573950186.db2.gz ZVENKUZWTKLWAC-UHFFFAOYSA-N 0 0 198.266 1.175 10 30 ADEERN O=CC(F)(F)Cc1cccc(O)c1 257907742 573950246 /nfs/dbraw/zinc/95/02/46/573950246.db2.gz PYELHMDLNMNHPS-UHFFFAOYSA-N 0 0 186.157 1.769 10 30 ADEERN CCCN(CC#N)CCCOC 45092631 573950259 /nfs/dbraw/zinc/95/02/59/573950259.db2.gz HJJWTEJHTGBTND-UHFFFAOYSA-N 0 0 170.256 1.258 10 30 ADEERN N#C[C@H]1CC[C@H](O)C2(CCC2)C1 259587285 573950295 /nfs/dbraw/zinc/95/02/95/573950295.db2.gz KWLPOWJURODQPI-IUCAKERBSA-N 0 0 165.236 1.841 10 30 ADEERN CC(C)[C@H](O)C#CC1(O)CCCCC1 238207815 573950326 /nfs/dbraw/zinc/95/03/26/573950326.db2.gz BMRKYTODYZEUBE-LLVKDONJSA-N 0 0 196.290 1.702 10 30 ADEERN O=C[C@H](O)CCc1ccccc1F 257913923 573950353 /nfs/dbraw/zinc/95/03/53/573950353.db2.gz QQFCMSQDKHYOSI-SECBINFHSA-N 0 0 182.194 1.318 10 30 ADEERN N#Cc1nc(-c2ccc[nH]2)c[nH]1 259026279 573950967 /nfs/dbraw/zinc/95/09/67/573950967.db2.gz FXMSYZWYIPLRSM-UHFFFAOYSA-N 0 0 158.164 1.276 10 30 ADEERN CC(C)n1cc2cncnc2c1C#N 259249005 573950578 /nfs/dbraw/zinc/95/05/78/573950578.db2.gz DPSRDYWJPXIXOL-UHFFFAOYSA-N 0 0 186.218 1.884 10 30 ADEERN C=C/C=C/C#C[C@@H](O)C(C)C 238208208 573950617 /nfs/dbraw/zinc/95/06/17/573950617.db2.gz NKZUESUECZIGQZ-BRAIEQGRSA-N 0 0 150.221 1.749 10 30 ADEERN Nc1ccc2nc(CS)oc2c1 104072267 573950654 /nfs/dbraw/zinc/95/06/54/573950654.db2.gz DSXXDUYHRRLGER-UHFFFAOYSA-N 0 0 180.232 1.840 10 30 ADEERN C=C(C)CNC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C 716489325 573950753 /nfs/dbraw/zinc/95/07/53/573950753.db2.gz YBVVGXBQAOKMLT-LNFKQOIKSA-N 0 0 193.290 1.971 10 30 ADEERN CCCCNC(=O)N(CC#N)CCC 45092375 573950786 /nfs/dbraw/zinc/95/07/86/573950786.db2.gz VEODOMKYALTACY-UHFFFAOYSA-N 0 0 197.282 1.732 10 30 ADEERN C=C[C@@H](O)c1ccc(O)cc1O 118721843 573950816 /nfs/dbraw/zinc/95/08/16/573950816.db2.gz RNOILIMCKHFJRY-MRVPVSSYSA-N 0 0 166.176 1.317 10 30 ADEERN CC(C)C(CC=O)CC=O 238208183 573950850 /nfs/dbraw/zinc/95/08/50/573950850.db2.gz PUPWXTQAKLCESR-UHFFFAOYSA-N 0 0 142.198 1.437 10 30 ADEERN N#C[C@H]1CC[C@@H](O)C2(CCC2)C1 259587284 573950862 /nfs/dbraw/zinc/95/08/62/573950862.db2.gz KWLPOWJURODQPI-DTWKUNHWSA-N 0 0 165.236 1.841 10 30 ADEERN Cc1nc(C#N)nc2scc(N)c12 259248993 573950914 /nfs/dbraw/zinc/95/09/14/573950914.db2.gz DPIZDIMSOKJRSD-UHFFFAOYSA-N 0 0 190.231 1.454 10 30 ADEERN CCCc1nn(C)cc1CC#N 85017889 573952893 /nfs/dbraw/zinc/95/28/93/573952893.db2.gz FPKZRSPIEXNFDH-UHFFFAOYSA-N 0 0 163.224 1.439 10 30 ADEERN COc1c(O)cccc1CC=O 257909782 573953180 /nfs/dbraw/zinc/95/31/80/573953180.db2.gz AHDSSOWPJMYDFV-UHFFFAOYSA-N 0 0 166.176 1.142 10 30 ADEERN N#CCCn1nc2c(c1Cl)CCC2 85018895 573953158 /nfs/dbraw/zinc/95/31/58/573953158.db2.gz FOLPTHGINBSOCC-UHFFFAOYSA-N 0 0 195.653 1.939 10 30 ADEERN C#CC[C@@H](OC(N)=O)C(C)C 238207556 573953163 /nfs/dbraw/zinc/95/31/63/573953163.db2.gz BELYOLRDGCVGDD-SSDOTTSWSA-N 0 0 155.197 1.130 10 30 ADEERN O=C(CCS)c1cccnc1 259027223 573952558 /nfs/dbraw/zinc/95/25/58/573952558.db2.gz DMNSEWVMKVNMEH-UHFFFAOYSA-N 0 0 167.233 1.584 10 30 ADEERN CC[C@H](C#N)NCCOCCC(C)C 45106659 573952583 /nfs/dbraw/zinc/95/25/83/573952583.db2.gz BLAYDHOSRISKKA-LLVKDONJSA-N 0 0 198.310 1.941 10 30 ADEERN CC(C)[C@H](O)C#COC(C)(C)C 238208080 573952628 /nfs/dbraw/zinc/95/26/28/573952628.db2.gz XQVLFAZETYUYLD-SECBINFHSA-N 0 0 170.252 1.779 10 30 ADEERN CC(C)[C@H](O)C#CC#C[C@@H](O)C(C)C 238207699 573952639 /nfs/dbraw/zinc/95/26/39/573952639.db2.gz TYOYPGBMUAGZHG-VXGBXAGGSA-N 0 0 194.274 1.027 10 30 ADEERN CO[C@H](C=O)CC1CCC1 257909800 573952650 /nfs/dbraw/zinc/95/26/50/573952650.db2.gz AHHLYPPAQRTYQY-QMMMGPOBSA-N 0 0 142.198 1.391 10 30 ADEERN N#Cc1nc(CC2CC2)oc1N 85017138 573952654 /nfs/dbraw/zinc/95/26/54/573952654.db2.gz JQQSCBWAACYAPB-UHFFFAOYSA-N 0 0 163.180 1.081 10 30 ADEERN O=C(CS)c1ccc2ncoc2c1 259249291 573952658 /nfs/dbraw/zinc/95/26/58/573952658.db2.gz PRCXKBJLLXOSDJ-UHFFFAOYSA-N 0 0 193.227 1.940 10 30 ADEERN CCCCNC1=CC(=O)C(=O)C(C)=C1 238208082 573952716 /nfs/dbraw/zinc/95/27/16/573952716.db2.gz ZHMJRCYYACLVSS-UHFFFAOYSA-N 0 0 193.246 1.358 10 30 ADEERN CC[C@H](C)n1ncc(CC#N)c1N 87579936 573952758 /nfs/dbraw/zinc/95/27/58/573952758.db2.gz RQJFILIAXXLODT-ZETCQYMHSA-N 0 0 178.239 1.502 10 30 ADEERN CC(C)COC(=O)N(C)CC#N 45049541 573952762 /nfs/dbraw/zinc/95/27/62/573952762.db2.gz KBWZUGDYQOFPSS-UHFFFAOYSA-N 0 0 170.212 1.234 10 30 ADEERN SCc1nnc2cccc(Cl)n12 258461578 573952765 /nfs/dbraw/zinc/95/27/65/573952765.db2.gz HBAPOTJEKFMGRT-UHFFFAOYSA-N 0 0 199.666 1.813 10 30 ADEERN C#C[C@]1(Cl)[C@H](CO)C1(C)C 238207004 573952838 /nfs/dbraw/zinc/95/28/38/573952838.db2.gz KSSOAEDZNSSJAX-SVRRBLITSA-N 0 0 158.628 1.246 10 30 ADEERN O=C[C@@]1(O)CCc2ccccc21 257910014 573952861 /nfs/dbraw/zinc/95/28/61/573952861.db2.gz AJFRRIHHDTYWRM-JTQLQIEISA-N 0 0 162.188 1.019 10 30 ADEERN Cn1cc(CC#N)c(C(C)(C)C)n1 85017965 573952899 /nfs/dbraw/zinc/95/28/99/573952899.db2.gz XEZVKADHLPTTHG-UHFFFAOYSA-N 0 0 177.251 1.784 10 30 ADEERN CC(C)Cn1ncc(CC#N)c1N 87579906 573952912 /nfs/dbraw/zinc/95/29/12/573952912.db2.gz MUPZCFFLWHAZKF-UHFFFAOYSA-N 0 0 178.239 1.187 10 30 ADEERN CC(C)CCOCCN[C@@H](C)C#N 45106660 573952937 /nfs/dbraw/zinc/95/29/37/573952937.db2.gz FIYZBBVOCHQIPV-JTQLQIEISA-N 0 0 184.283 1.551 10 30 ADEERN C#C[C@@H](O)c1cnc(C)s1 235839545 573952983 /nfs/dbraw/zinc/95/29/83/573952983.db2.gz SMJAXUSHUXIYRX-ZCFIWIBFSA-N 0 0 153.206 1.118 10 30 ADEERN CCOC[C@](C)(C#N)NC1CC1 45209405 573956844 /nfs/dbraw/zinc/95/68/44/573956844.db2.gz OMHHMCNDXHCCKD-VIFPVBQESA-N 0 0 168.240 1.057 10 30 ADEERN CCCN[C@@](C)(C#N)COCC 45209391 573958228 /nfs/dbraw/zinc/95/82/28/573958228.db2.gz CUGVDXXEPUDDAX-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN CSc1cc(N)n(CCC#N)n1 87584242 573954442 /nfs/dbraw/zinc/95/44/42/573954442.db2.gz CZVXJHSFVJEYCR-UHFFFAOYSA-N 0 0 182.252 1.101 10 30 ADEERN CC(C)COC[C@@](C)(C#N)NC(C)C 45208226 573954067 /nfs/dbraw/zinc/95/40/67/573954067.db2.gz XNXFEOWPDKUOJA-LLVKDONJSA-N 0 0 198.310 1.939 10 30 ADEERN CCCCOCC[C@@](C)(N)C#N 45213485 573954122 /nfs/dbraw/zinc/95/41/22/573954122.db2.gz BNMUFARXRJSXIT-SECBINFHSA-N 0 0 170.256 1.434 10 30 ADEERN N#C[C@]1(N)CCC[C@@H](C2CC2)C1 81642391 573954126 /nfs/dbraw/zinc/95/41/26/573954126.db2.gz UPAIPYXLIHIZFD-ZJUUUORDSA-N 0 0 164.252 1.808 10 30 ADEERN CCCN[C@H](C#N)C1CCC1 87585170 573954155 /nfs/dbraw/zinc/95/41/55/573954155.db2.gz QYGQUJRDJQCYPE-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN CC(C)[C@]1(O)CC(=O)C=C1Cl 238210732 573954211 /nfs/dbraw/zinc/95/42/11/573954211.db2.gz VDEMVBWYMKYJTI-MRVPVSSYSA-N 0 0 174.627 1.469 10 30 ADEERN CC[C@H](C)OC[C@](C)(C#N)NC 45213914 573954311 /nfs/dbraw/zinc/95/43/11/573954311.db2.gz GIJFJMRSBHMLDT-IUCAKERBSA-N 0 0 170.256 1.303 10 30 ADEERN C=C(CC(=O)OC)C[C@@H]1CCCO1 258189171 573954312 /nfs/dbraw/zinc/95/43/12/573954312.db2.gz MMONAPUVFBLCRV-VIFPVBQESA-N 0 0 184.235 1.675 10 30 ADEERN N#C[C@@H](c1cccnc1)c1ncccn1 259027059 573954315 /nfs/dbraw/zinc/95/43/15/573954315.db2.gz DLQGJXBRUOEEOM-JTQLQIEISA-N 0 0 196.213 1.527 10 30 ADEERN CC(C)C[C@@H](C)OC[C@](C)(N)C#N 45208466 573954322 /nfs/dbraw/zinc/95/43/22/573954322.db2.gz LFFKIFMCQHSFKT-NXEZZACHSA-N 0 0 184.283 1.679 10 30 ADEERN CC1=C(CO)C(=O)CC(C)(C)C1 238209514 573954338 /nfs/dbraw/zinc/95/43/38/573954338.db2.gz XJYPGZGGMJXRKH-UHFFFAOYSA-N 0 0 168.236 1.684 10 30 ADEERN C[C@@](N)(C#N)CCOC1CCCCC1 45209033 573954345 /nfs/dbraw/zinc/95/43/45/573954345.db2.gz IHNCEWOXDYUTFZ-NSHDSACASA-N 0 0 196.294 1.967 10 30 ADEERN CC(C)[C@@H](CC=O)C1OCCO1 238209330 573954370 /nfs/dbraw/zinc/95/43/70/573954370.db2.gz JJAPISTZKDWHAL-MRVPVSSYSA-N 0 0 172.224 1.221 10 30 ADEERN C=C1CCC2(OCCO2)C(C)(C)[C@H]1O 238208997 573956857 /nfs/dbraw/zinc/95/68/57/573956857.db2.gz ZXSRGMJRIJPRLZ-VIFPVBQESA-N 0 0 198.262 1.467 10 30 ADEERN CC[C@H]1CO[C@@H](C)CN1[C@@H](C)CC#N 42450736 573957062 /nfs/dbraw/zinc/95/70/62/573957062.db2.gz HGJFTHZUMUDSFA-DCAQKATOSA-N 0 0 196.294 1.788 10 30 ADEERN N#C[C@]1([C@@H](O)C2CCC2)CCOC1 87586529 573957067 /nfs/dbraw/zinc/95/70/67/573957067.db2.gz LGPRCZULOVRPJU-VHSXEESVSA-N 0 0 181.235 1.078 10 30 ADEERN CC[C@@H](C)OCC[C@@](C)(N)C#N 45214031 573957039 /nfs/dbraw/zinc/95/70/39/573957039.db2.gz HQECARXDBCFJQW-RKDXNWHRSA-N 0 0 170.256 1.433 10 30 ADEERN CCC[C@@H]1CC(=O)N(CCS)C1 127848625 573957121 /nfs/dbraw/zinc/95/71/21/573957121.db2.gz FDBYGJMBOPZSMK-MRVPVSSYSA-N 0 0 187.308 1.565 10 30 ADEERN N#C[C@@H]1CCO[C@@H]1C1CCC1 87586302 573957110 /nfs/dbraw/zinc/95/71/10/573957110.db2.gz ADGCTRCPUNGRDH-DTWKUNHWSA-N 0 0 151.209 1.715 10 30 ADEERN CC1=C(CCO)C(=O)CCC1 238208996 573956095 /nfs/dbraw/zinc/95/60/95/573956095.db2.gz YPBWTVNARSXRTB-UHFFFAOYSA-N 0 0 154.209 1.438 10 30 ADEERN CC[C@@H](C)OC[C@](C)(C#N)NC1CC1 45213954 573956105 /nfs/dbraw/zinc/95/61/05/573956105.db2.gz DHAWDMHSWXWXJO-KOLCDFICSA-N 0 0 196.294 1.836 10 30 ADEERN CC(C)C[C@@H](C)OC[C@@](C)(N)C#N 45208470 573956110 /nfs/dbraw/zinc/95/61/10/573956110.db2.gz LFFKIFMCQHSFKT-ZJUUUORDSA-N 0 0 184.283 1.679 10 30 ADEERN C[C@](N)(C#N)CCOC1CCCCC1 45209030 573956119 /nfs/dbraw/zinc/95/61/19/573956119.db2.gz IHNCEWOXDYUTFZ-LLVKDONJSA-N 0 0 196.294 1.967 10 30 ADEERN N#Cc1c(F)cc2c(c1F)CCO2 257911692 573956136 /nfs/dbraw/zinc/95/61/36/573956136.db2.gz AVBUJEMCJFAAFA-UHFFFAOYSA-N 0 0 181.141 1.771 10 30 ADEERN CC(C)[C@H](C#N)CCCO 238210704 573956150 /nfs/dbraw/zinc/95/61/50/573956150.db2.gz ZPJSNWYOKZLSTL-QMMMGPOBSA-N 0 0 141.214 1.555 10 30 ADEERN CCCCCOC[C@@](C)(C#N)NC 45213523 573956158 /nfs/dbraw/zinc/95/61/58/573956158.db2.gz WLJCZJWOWDSRJP-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN C#CCC[C@@H](C(N)=O)C(C)C 238209666 573956220 /nfs/dbraw/zinc/95/62/20/573956220.db2.gz JTBULWGVAOLZRY-MRVPVSSYSA-N 0 0 153.225 1.157 10 30 ADEERN COc1cc(CC#N)cc(C#N)c1O 258189690 573956226 /nfs/dbraw/zinc/95/62/26/573956226.db2.gz XJDVGBHHQHSHLA-UHFFFAOYSA-N 0 0 188.186 1.339 10 30 ADEERN O=C[C@@]1(F)CCCOCC1 257911617 573956243 /nfs/dbraw/zinc/95/62/43/573956243.db2.gz ANNSIVFBWAIOPE-SSDOTTSWSA-N 0 0 146.161 1.094 10 30 ADEERN CC[C@H](C)OCC[C@@](C)(C#N)NC 45214039 573956277 /nfs/dbraw/zinc/95/62/77/573956277.db2.gz QPYZHQWBVJPGCE-UWVGGRQHSA-N 0 0 184.283 1.693 10 30 ADEERN CC(C)OCC[C@@](C)(C#N)NC1CC1 45208288 573956300 /nfs/dbraw/zinc/95/63/00/573956300.db2.gz KIZJEVUOZCMPEV-NSHDSACASA-N 0 0 196.294 1.836 10 30 ADEERN CCCCCOC[C@@](C)(N)C#N 45213520 573957132 /nfs/dbraw/zinc/95/71/32/573957132.db2.gz GFXUYOHTCSMLFS-VIFPVBQESA-N 0 0 170.256 1.434 10 30 ADEERN CC(C)/C(=N\O)[C@@H](O)C(C)C 238208782 573956390 /nfs/dbraw/zinc/95/63/90/573956390.db2.gz AJTDOADPKGNNED-INTFFVIUSA-N 0 0 159.229 1.490 10 30 ADEERN C[C@](N)(C#N)CCOc1ccccc1 45212067 573956415 /nfs/dbraw/zinc/95/64/15/573956415.db2.gz WKBUWVKSACNXIK-LLVKDONJSA-N 0 0 190.246 1.696 10 30 ADEERN CC[C@H](C)OCC[C@](C)(C#N)NC 45214045 573956451 /nfs/dbraw/zinc/95/64/51/573956451.db2.gz QPYZHQWBVJPGCE-VHSXEESVSA-N 0 0 184.283 1.693 10 30 ADEERN CC1(C)CCCC2(OCCO2)[C@@H]1C=O 238209865 573956466 /nfs/dbraw/zinc/95/64/66/573956466.db2.gz BLORAPCJBBGASP-SECBINFHSA-N 0 0 198.262 1.755 10 30 ADEERN O=C[C@H](F)CC1CCOCC1 257911516 573956470 /nfs/dbraw/zinc/95/64/70/573956470.db2.gz ALLSYXPWOGYOIT-MRVPVSSYSA-N 0 0 160.188 1.340 10 30 ADEERN CC(C)OCC[C@](C)(C#N)NC1CC1 45208289 573956471 /nfs/dbraw/zinc/95/64/71/573956471.db2.gz KIZJEVUOZCMPEV-LLVKDONJSA-N 0 0 196.294 1.836 10 30 ADEERN C=C1CC[C@H](NC(N)=O)C1(C)C 238208956 573956472 /nfs/dbraw/zinc/95/64/72/573956472.db2.gz QPOIJEPHEOCIIB-ZETCQYMHSA-N 0 0 168.240 1.400 10 30 ADEERN CC1=C(CO)C(=O)CCC1 238209537 573956476 /nfs/dbraw/zinc/95/64/76/573956476.db2.gz BEIAVSZUZMOQGZ-UHFFFAOYSA-N 0 0 140.182 1.048 10 30 ADEERN C=C1[C@H](O)C(C)(C)C1(C)C 238208977 573956495 /nfs/dbraw/zinc/95/64/95/573956495.db2.gz RURNYMGYEQGPPH-ZETCQYMHSA-N 0 0 140.226 1.970 10 30 ADEERN N#Cc1cc(CCCO)c(F)cc1F 258189642 573956503 /nfs/dbraw/zinc/95/65/03/573956503.db2.gz XHTNCJWHMAAJRL-UHFFFAOYSA-N 0 0 197.184 1.761 10 30 ADEERN CC[C@H](C#N)[C@@H](O)C1CCC1 87586498 573956565 /nfs/dbraw/zinc/95/65/65/573956565.db2.gz XNTNQKNLUVATOQ-VXNVDRBHSA-N 0 0 153.225 1.697 10 30 ADEERN CC1=C(CCCO)C(=O)CCC1 238208746 573956609 /nfs/dbraw/zinc/95/66/09/573956609.db2.gz AWZYKWMGESHLLL-UHFFFAOYSA-N 0 0 168.236 1.828 10 30 ADEERN N#C[C@]1(N)CCC[C@H](C2CC2)C1 81642386 573956615 /nfs/dbraw/zinc/95/66/15/573956615.db2.gz UPAIPYXLIHIZFD-UWVGGRQHSA-N 0 0 164.252 1.808 10 30 ADEERN N#C[C@@H](C1CCC1)N1CCOCC1 87585775 573956827 /nfs/dbraw/zinc/95/68/27/573956827.db2.gz CATBNMLCBCBZHK-JTQLQIEISA-N 0 0 180.251 1.011 10 30 ADEERN CC1=C(Cl)C(C)(C)C(=O)C1=O 238210671 573956828 /nfs/dbraw/zinc/95/68/28/573956828.db2.gz KFQWGCPIDTZPLF-UHFFFAOYSA-N 0 0 172.611 1.677 10 30 ADEERN C[C@H](C#N)[C@@H](O)C1CCC1 87586514 573956650 /nfs/dbraw/zinc/95/66/50/573956650.db2.gz OBZCXKNOGXZCSF-HTRCEHHLSA-N 0 0 139.198 1.307 10 30 ADEERN CC(C)[C@@H](CC=O)CC1OCCO1 238209386 573956680 /nfs/dbraw/zinc/95/66/80/573956680.db2.gz UWQOGCVBFVMJRN-VIFPVBQESA-N 0 0 186.251 1.611 10 30 ADEERN C[C@H]1C[C@H](C)N(C(=O)CCS)C1 235675987 573956706 /nfs/dbraw/zinc/95/67/06/573956706.db2.gz DHBRFZALRDFVGW-YUMQZZPRSA-N 0 0 187.308 1.563 10 30 ADEERN N#C[C@H](C1CCC1)N1CCCC1 87585771 573956833 /nfs/dbraw/zinc/95/68/33/573956833.db2.gz ROYDWBMXENODPR-SNVBAGLBSA-N 0 0 164.252 1.774 10 30 ADEERN CC(C)N[C@@](C)(C#N)COCC1CC1 45208792 573956726 /nfs/dbraw/zinc/95/67/26/573956726.db2.gz VHEXQSXIFQZSCZ-NSHDSACASA-N 0 0 196.294 1.693 10 30 ADEERN N#C[C@@]1(N)CCC[C@@H](C2CC2)C1 81642398 573956791 /nfs/dbraw/zinc/95/67/91/573956791.db2.gz UPAIPYXLIHIZFD-NXEZZACHSA-N 0 0 164.252 1.808 10 30 ADEERN CC1(C)C(=O)CC(=O)C(C)(C)C1O 238209098 573956876 /nfs/dbraw/zinc/95/68/76/573956876.db2.gz ZIUWIVAXAYHHCW-MRVPVSSYSA-N 0 0 184.235 1.424 10 30 ADEERN CC1=C(CCO)CCCC1=O 238209169 573956894 /nfs/dbraw/zinc/95/68/94/573956894.db2.gz QOTMJWDGCIIEJF-UHFFFAOYSA-N 0 0 154.209 1.438 10 30 ADEERN C[C@@H](C#N)[C@H](O)C1CCC1 87586511 573956900 /nfs/dbraw/zinc/95/69/00/573956900.db2.gz OBZCXKNOGXZCSF-XPUUQOCRSA-N 0 0 139.198 1.307 10 30 ADEERN C[N@@H+]1CC[C@H](C(=O)C(C)(C)C#N)C1 259250862 573956929 /nfs/dbraw/zinc/95/69/29/573956929.db2.gz SBWQJPLMTKWTON-QMMMGPOBSA-N 0 0 180.251 1.057 10 30 ADEERN CCCCCOC[C@](C)(N)C#N 45213517 573956958 /nfs/dbraw/zinc/95/69/58/573956958.db2.gz GFXUYOHTCSMLFS-SECBINFHSA-N 0 0 170.256 1.434 10 30 ADEERN CC1=C(Cl)[C@H]2C(=O)C=C[C@H]12 238211292 573958579 /nfs/dbraw/zinc/95/85/79/573958579.db2.gz KTLQWVCBNJPYLP-IYSWYEEDSA-N 0 0 154.596 1.884 10 30 ADEERN O=C[C@@H](F)CC1CCOCC1 257911518 573958004 /nfs/dbraw/zinc/95/80/04/573958004.db2.gz ALLSYXPWOGYOIT-QMMMGPOBSA-N 0 0 160.188 1.340 10 30 ADEERN CC1CC[C@](C)(CO)C(=O)C1=O 238212471 573958018 /nfs/dbraw/zinc/95/80/18/573958018.db2.gz JJEZTGCWEAZORP-SECBINFHSA-N 0 0 170.208 1.180 10 30 ADEERN CC(C)OCCN(C)[C@@H](C)C#N 45144443 573958028 /nfs/dbraw/zinc/95/80/28/573958028.db2.gz NPTVXRMXWAFRPO-VIFPVBQESA-N 0 0 170.256 1.255 10 30 ADEERN O[C@@H](CCS)c1ccccn1 259249690 573958041 /nfs/dbraw/zinc/95/80/41/573958041.db2.gz TUOGNIUHVUVRAA-QMMMGPOBSA-N 0 0 169.249 1.435 10 30 ADEERN C[C@@](N)(C#N)CCOC1CCCC1 45209142 573958057 /nfs/dbraw/zinc/95/80/57/573958057.db2.gz GNSCABHYUHUHEK-JTQLQIEISA-N 0 0 182.267 1.577 10 30 ADEERN Cc1nccn1CCN(C)[C@@H](C)C#N 45144588 573958124 /nfs/dbraw/zinc/95/81/24/573958124.db2.gz AQRRARQSDXLJGF-VIFPVBQESA-N 0 0 192.266 1.035 10 30 ADEERN O=C1C=CO[C@@H](C2CCC2)C1 87586218 573958130 /nfs/dbraw/zinc/95/81/30/573958130.db2.gz SYQOOAJPZAFSKQ-SECBINFHSA-N 0 0 152.193 1.658 10 30 ADEERN CCCCOC[C@](C)(N)C#N 45213416 573958178 /nfs/dbraw/zinc/95/81/78/573958178.db2.gz RWGLKNAJQWQFFR-MRVPVSSYSA-N 0 0 156.229 1.044 10 30 ADEERN N#CC1([C@H](O)C2CCC2)CCOCC1 87586506 573958198 /nfs/dbraw/zinc/95/81/98/573958198.db2.gz OGNSFAORTDYOIL-SNVBAGLBSA-N 0 0 195.262 1.468 10 30 ADEERN CCCCOC[C@@](C)(N)C#N 45213419 573958262 /nfs/dbraw/zinc/95/82/62/573958262.db2.gz RWGLKNAJQWQFFR-QMMMGPOBSA-N 0 0 156.229 1.044 10 30 ADEERN CCCCOCC[C@](C)(N)C#N 45213482 573958312 /nfs/dbraw/zinc/95/83/12/573958312.db2.gz BNMUFARXRJSXIT-VIFPVBQESA-N 0 0 170.256 1.434 10 30 ADEERN CC(C)OCCN(C)[C@H](C)C#N 45144446 573958335 /nfs/dbraw/zinc/95/83/35/573958335.db2.gz NPTVXRMXWAFRPO-SECBINFHSA-N 0 0 170.256 1.255 10 30 ADEERN CC(C)[C@H](O)C1=CCC(C)(C)C1=O 238210908 573958338 /nfs/dbraw/zinc/95/83/38/573958338.db2.gz WONAZJKAYJJJEI-VIFPVBQESA-N 0 0 182.263 1.929 10 30 ADEERN CC(C)C[C@H](C)OC[C@](C)(N)C#N 45208468 573958356 /nfs/dbraw/zinc/95/83/56/573958356.db2.gz LFFKIFMCQHSFKT-VHSXEESVSA-N 0 0 184.283 1.679 10 30 ADEERN CC(C)(C#N)[C@@H](O)C1CCC1 87586536 573958377 /nfs/dbraw/zinc/95/83/77/573958377.db2.gz WHZCLHQMHWBRAZ-QMMMGPOBSA-N 0 0 153.225 1.697 10 30 ADEERN CC[C@@H](CC#N)N(C)CCOC 42459218 573958389 /nfs/dbraw/zinc/95/83/89/573958389.db2.gz UDQPZVXAVUOLOC-VIFPVBQESA-N 0 0 170.256 1.257 10 30 ADEERN C[C@H](C#N)CC(=O)C1CCC1 87585693 573958404 /nfs/dbraw/zinc/95/84/04/573958404.db2.gz OUFBSHRQUHMPAO-ZETCQYMHSA-N 0 0 151.209 1.905 10 30 ADEERN CC(C)CCOC[C@](C)(N)C#N 45208126 573958435 /nfs/dbraw/zinc/95/84/35/573958435.db2.gz LUJGAJKGWAUTHN-SECBINFHSA-N 0 0 170.256 1.290 10 30 ADEERN CN(C)[C@H](C#N)C1CCC1 87585767 573958568 /nfs/dbraw/zinc/95/85/68/573958568.db2.gz KYANKEZJDRYIRT-MRVPVSSYSA-N 0 0 138.214 1.240 10 30 ADEERN N#C[C@H]1CCO[C@@H]1C1CCC1 87586304 573958523 /nfs/dbraw/zinc/95/85/23/573958523.db2.gz ADGCTRCPUNGRDH-RKDXNWHRSA-N 0 0 151.209 1.715 10 30 ADEERN CC[C@H](C)N(C)C[C@@](C)(C#N)NC 45175775 573960526 /nfs/dbraw/zinc/96/05/26/573960526.db2.gz RVGRPPUXBJDCJK-VHSXEESVSA-N 0 0 183.299 1.218 10 30 ADEERN CN[C@H](C#N)COC1CCC(C)CC1 45325770 573960630 /nfs/dbraw/zinc/96/06/30/573960630.db2.gz AYXJATPSBFPAEN-HSOILSAZSA-N 0 0 196.294 1.693 10 30 ADEERN CC(C)CCCOC[C@](C)(N)C#N 45207752 573960652 /nfs/dbraw/zinc/96/06/52/573960652.db2.gz ZPVJDXZMDVMNGW-SNVBAGLBSA-N 0 0 184.283 1.680 10 30 ADEERN C#CCC[C@H](NN)[C@H]1C[C@@H]2C[C@@H]2C1 253010811 573960659 /nfs/dbraw/zinc/96/06/59/573960659.db2.gz RQRRQAVXUMLJJI-VLEAKVRGSA-N 0 0 178.279 1.278 10 30 ADEERN CCCN[C@@H](C#N)COCCC(C)C 45325650 573960955 /nfs/dbraw/zinc/96/09/55/573960955.db2.gz HKCLNVCNNWYABM-NSHDSACASA-N 0 0 198.310 1.941 10 30 ADEERN N#CCCC(=O)C1CCC1 87585690 573959557 /nfs/dbraw/zinc/95/95/57/573959557.db2.gz UOCUMRVTJDPODY-UHFFFAOYSA-N 0 0 137.182 1.659 10 30 ADEERN C[C@H](C#N)[C@H](O)C1CCC1 87586512 573959569 /nfs/dbraw/zinc/95/95/69/573959569.db2.gz OBZCXKNOGXZCSF-SVRRBLITSA-N 0 0 139.198 1.307 10 30 ADEERN CC(C)=NOC[C@@H](O)C(C)C 238212928 573959605 /nfs/dbraw/zinc/95/96/05/573959605.db2.gz QOLXJHDVGVFDGR-MRVPVSSYSA-N 0 0 159.229 1.416 10 30 ADEERN CS/C(=N\C#N)N(C)C1CC1 87587337 573961760 /nfs/dbraw/zinc/96/17/60/573961760.db2.gz VWLRYFCIUSYGKW-CLFYSBASSA-N 0 0 169.253 1.281 10 30 ADEERN C=CCCNc1ncnc(C)c1F 235849559 573959632 /nfs/dbraw/zinc/95/96/32/573959632.db2.gz PNAWOKPVQQEDCS-UHFFFAOYSA-N 0 0 181.214 1.912 10 30 ADEERN CC(C)C[C@@H](C)OC[C@H](N)C#N 45326207 573959633 /nfs/dbraw/zinc/95/96/33/573959633.db2.gz HVDTUZCCZRTIMF-RKDXNWHRSA-N 0 0 170.256 1.288 10 30 ADEERN O=C1C=CO[C@H](C2CCC2)C1 87586217 573959635 /nfs/dbraw/zinc/95/96/35/573959635.db2.gz SYQOOAJPZAFSKQ-VIFPVBQESA-N 0 0 152.193 1.658 10 30 ADEERN C[C@@H](C#N)[C@@H](O)C1CCC1 87586513 573959672 /nfs/dbraw/zinc/95/96/72/573959672.db2.gz OBZCXKNOGXZCSF-POYBYMJQSA-N 0 0 139.198 1.307 10 30 ADEERN CCCCN(CC)C[C@](C)(C#N)NC 45174869 573959720 /nfs/dbraw/zinc/95/97/20/573959720.db2.gz JDLWNTKQLHIISU-NSHDSACASA-N 0 0 197.326 1.610 10 30 ADEERN C=C1C=C(C)C[C@H](CO)C1 238215549 573959741 /nfs/dbraw/zinc/95/97/41/573959741.db2.gz PFHARBAZCOIQHJ-SECBINFHSA-N 0 0 138.210 1.891 10 30 ADEERN CC[C@H](C)CN(C)C[C@@](C)(C#N)NC 45176106 573959742 /nfs/dbraw/zinc/95/97/42/573959742.db2.gz IBOUIAFOHBDDMX-WDEREUQCSA-N 0 0 197.326 1.466 10 30 ADEERN CC1=C(Cl)[C@H]2C(=O)C=C[C@@H]12 238211309 573959766 /nfs/dbraw/zinc/95/97/66/573959766.db2.gz KTLQWVCBNJPYLP-CAHLUQPWSA-N 0 0 154.596 1.884 10 30 ADEERN CN(CC(=O)CC#N)CC1CCCC1 259251216 573959784 /nfs/dbraw/zinc/95/97/84/573959784.db2.gz PBBPYFOEPWKOIN-UHFFFAOYSA-N 0 0 194.278 1.591 10 30 ADEERN CCCCN(CC)C[C@@](C)(C#N)NC 45174867 573959801 /nfs/dbraw/zinc/95/98/01/573959801.db2.gz JDLWNTKQLHIISU-LLVKDONJSA-N 0 0 197.326 1.610 10 30 ADEERN CCN[C@H](C#N)COCCC(C)C 45325644 573959815 /nfs/dbraw/zinc/95/98/15/573959815.db2.gz XKUSMXYHTNEFFM-SNVBAGLBSA-N 0 0 184.283 1.551 10 30 ADEERN CC1=C(Cl)[C@@H]2C(=O)C=C[C@@H]12 238211446 573959835 /nfs/dbraw/zinc/95/98/35/573959835.db2.gz KTLQWVCBNJPYLP-FSPLSTOPSA-N 0 0 154.596 1.884 10 30 ADEERN C[C@@H](CC#N)C(=O)C1CCC1 87585691 573959844 /nfs/dbraw/zinc/95/98/44/573959844.db2.gz LTEPQEIJFPHLCX-ZETCQYMHSA-N 0 0 151.209 1.905 10 30 ADEERN CC(C)COC[C@H](C#N)NC1CC1 45325856 573959870 /nfs/dbraw/zinc/95/98/70/573959870.db2.gz QBDKNEZEFOPLOM-JTQLQIEISA-N 0 0 182.267 1.303 10 30 ADEERN CCN[C@](C)(C#N)Cn1ccnc1C 45183669 573959916 /nfs/dbraw/zinc/95/99/16/573959916.db2.gz ZVGTWJMSWGDICR-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN N#CC1([C@@H](O)C2CCC2)CCC1 87586525 573959887 /nfs/dbraw/zinc/95/98/87/573959887.db2.gz SGTYPWIKTKUHGB-VIFPVBQESA-N 0 0 165.236 1.841 10 30 ADEERN CO[C@H](C#N)C1CCC1 87586404 573959888 /nfs/dbraw/zinc/95/98/88/573959888.db2.gz OYPARBQHTVZMOQ-SSDOTTSWSA-N 0 0 125.171 1.325 10 30 ADEERN CCCN(CC)C[C@](C)(C#N)NC 45176034 573959941 /nfs/dbraw/zinc/95/99/41/573959941.db2.gz NSTSIQZDBPFYDH-JTQLQIEISA-N 0 0 183.299 1.220 10 30 ADEERN N#C[C@@]1([C@H](O)C2CCC2)CCOC1 87586528 573959982 /nfs/dbraw/zinc/95/99/82/573959982.db2.gz LGPRCZULOVRPJU-ZJUUUORDSA-N 0 0 181.235 1.078 10 30 ADEERN CC/C(C#C[C@@](C)(O)CC)=C\CO 238212441 573960008 /nfs/dbraw/zinc/96/00/08/573960008.db2.gz LLKFIWBPMAVDEI-HUYFXPKMSA-N 0 0 182.263 1.480 10 30 ADEERN CCC[C@H]1CC(=O)N(CCS)C1 127848870 573960033 /nfs/dbraw/zinc/96/00/33/573960033.db2.gz FDBYGJMBOPZSMK-QMMMGPOBSA-N 0 0 187.308 1.565 10 30 ADEERN C=C(C)[C@H](O)C1CCC1 87585716 573960043 /nfs/dbraw/zinc/96/00/43/573960043.db2.gz GYMPBHAYYTYPRF-QMMMGPOBSA-N 0 0 126.199 1.724 10 30 ADEERN CC(C)OCCCC[C@@](C)(N)C#N 45325884 573960044 /nfs/dbraw/zinc/96/00/44/573960044.db2.gz ADFREIXBGNFDOH-SNVBAGLBSA-N 0 0 184.283 1.823 10 30 ADEERN CCC(C)(C)OC[C@@](C)(C#N)NC 45207790 573960075 /nfs/dbraw/zinc/96/00/75/573960075.db2.gz GARTWUIGRRZBIO-SNVBAGLBSA-N 0 0 184.283 1.693 10 30 ADEERN C[C@H]1C[C@@](Cl)(C#N)CO1 401920599 573960100 /nfs/dbraw/zinc/96/01/00/573960100.db2.gz ISICOHAHASXXDS-NTSWFWBYSA-N 0 0 145.589 1.296 10 30 ADEERN N#CC1([C@@H](O)C2CCC2)CCOCC1 87586505 573960108 /nfs/dbraw/zinc/96/01/08/573960108.db2.gz OGNSFAORTDYOIL-JTQLQIEISA-N 0 0 195.262 1.468 10 30 ADEERN CCCN(C[C@@](C)(C#N)NC)C(C)C 45175984 573960135 /nfs/dbraw/zinc/96/01/35/573960135.db2.gz SPQJQGPICGLNDX-LLVKDONJSA-N 0 0 197.326 1.608 10 30 ADEERN CCCCN(C)C[C@](C)(C#N)NC 45174625 573960162 /nfs/dbraw/zinc/96/01/62/573960162.db2.gz RZAIWJPGPHYCLX-JTQLQIEISA-N 0 0 183.299 1.220 10 30 ADEERN CC1(C)CCC[C@@](C)(C=O)O1 238211305 573960312 /nfs/dbraw/zinc/96/03/12/573960312.db2.gz 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/nfs/dbraw/zinc/96/04/18/573960418.db2.gz QORBKAWDTDBRPD-NSHDSACASA-N 0 0 197.326 1.608 10 30 ADEERN CN[C@H](C#N)CO[C@@H]1CCCC[C@@H]1C 45325546 573960450 /nfs/dbraw/zinc/96/04/50/573960450.db2.gz ATJXZPBMYMCYJP-HBNTYKKESA-N 0 0 196.294 1.693 10 30 ADEERN CS/C(=N\C#N)N[C@@H]1C[C@@H]1C 87587588 573960560 /nfs/dbraw/zinc/96/05/60/573960560.db2.gz HUUDMOWHJSJQGM-NTSWFWBYSA-N 0 0 169.253 1.184 10 30 ADEERN C#CC[C@H](N)C(=O)OCCCCC 127851246 573960597 /nfs/dbraw/zinc/96/05/97/573960597.db2.gz WQHSDKUXHRCUHE-VIFPVBQESA-N 0 0 183.251 1.070 10 30 ADEERN CC(C)CCOC[C@@H](C#N)NC(C)C 45325652 573960600 /nfs/dbraw/zinc/96/06/00/573960600.db2.gz VYQKKDFIBOBVIH-LLVKDONJSA-N 0 0 198.310 1.939 10 30 ADEERN CC(C)OCCCNC(C)(C)C#N 58520371 573960649 /nfs/dbraw/zinc/96/06/49/573960649.db2.gz RYCKDHLTYCCYEZ-UHFFFAOYSA-N 0 0 184.283 1.693 10 30 ADEERN CC(C)CCOC[C@@H](C#N)NC1CC1 45325655 573962137 /nfs/dbraw/zinc/96/21/37/573962137.db2.gz OJRVGKBDTXPNDJ-LLVKDONJSA-N 0 0 196.294 1.693 10 30 ADEERN 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1.885 10 30 ADEERN N#C[C@H](COCC1CC1)NC1CC1 45326367 573960829 /nfs/dbraw/zinc/96/08/29/573960829.db2.gz OKUJVGOUPHLODW-SNVBAGLBSA-N 0 0 180.251 1.057 10 30 ADEERN CC[C@@H](C)N(C)C[C@@](C)(C#N)NC 45175773 573960842 /nfs/dbraw/zinc/96/08/42/573960842.db2.gz RVGRPPUXBJDCJK-NXEZZACHSA-N 0 0 183.299 1.218 10 30 ADEERN C[C@@H]1C[C@@](Cl)(C#N)CO1 401920601 573960844 /nfs/dbraw/zinc/96/08/44/573960844.db2.gz ISICOHAHASXXDS-PHDIDXHHSA-N 0 0 145.589 1.296 10 30 ADEERN CC(C)N[C@](C)(C#N)Cn1cccn1 45206878 573962143 /nfs/dbraw/zinc/96/21/43/573962143.db2.gz ZHMQKIJUXYOUTQ-SNVBAGLBSA-N 0 0 192.266 1.163 10 30 ADEERN CCc1nccn1CC[C@](C)(N)C#N 45207230 573960894 /nfs/dbraw/zinc/96/08/94/573960894.db2.gz HDMHWZKLDXOBIA-JTQLQIEISA-N 0 0 192.266 1.077 10 30 ADEERN C#CC[C@@H](N)C(=O)OCCCCC 127850984 573960912 /nfs/dbraw/zinc/96/09/12/573960912.db2.gz WQHSDKUXHRCUHE-SECBINFHSA-N 0 0 183.251 1.070 10 30 ADEERN CSC(=NCC(C)(C)C)NC#N 87587438 573960915 /nfs/dbraw/zinc/96/09/15/573960915.db2.gz 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/nfs/dbraw/zinc/96/10/25/573961025.db2.gz OQKKPXVBHVXINI-LLVKDONJSA-N 0 0 197.326 1.610 10 30 ADEERN CC[C@H](C)N=C(NC#N)SC 87587272 573961033 /nfs/dbraw/zinc/96/10/33/573961033.db2.gz YZBKVAWEASDPQG-LURJTMIESA-N 0 0 171.269 1.575 10 30 ADEERN CC[C@@H](C)N=C(NC#N)SC 87587271 573961221 /nfs/dbraw/zinc/96/12/21/573961221.db2.gz YZBKVAWEASDPQG-ZCFIWIBFSA-N 0 0 171.269 1.575 10 30 ADEERN CCCCN(C)C[C@@](C)(C#N)NCC 45174627 573961111 /nfs/dbraw/zinc/96/11/11/573961111.db2.gz IKCFWDAGZCYTRQ-LLVKDONJSA-N 0 0 197.326 1.610 10 30 ADEERN CN[C@@H](C#N)COCCC(C)C 45325642 573961132 /nfs/dbraw/zinc/96/11/32/573961132.db2.gz SUOKGFTXXHGDMX-VIFPVBQESA-N 0 0 170.256 1.161 10 30 ADEERN CC(C)COC[C@@H](C#N)NC(C)C 45325851 573961138 /nfs/dbraw/zinc/96/11/38/573961138.db2.gz HHRLJVMLBCAWKG-SNVBAGLBSA-N 0 0 184.283 1.549 10 30 ADEERN CCCN(C[C@@](C)(C#N)NC)C1CC1 45176056 573961149 /nfs/dbraw/zinc/96/11/49/573961149.db2.gz CMQZTOXIEJPNOW-LLVKDONJSA-N 0 0 195.310 1.362 10 30 ADEERN CO[C@](C)(CC=O)C1CCC1 257913309 573961150 /nfs/dbraw/zinc/96/11/50/573961150.db2.gz ATNIVQMVZARKSN-SECBINFHSA-N 0 0 156.225 1.781 10 30 ADEERN CCCN=CNc1cccnc1 238211941 573961163 /nfs/dbraw/zinc/96/11/63/573961163.db2.gz QGDDTWLTMPYHCS-UHFFFAOYSA-N 0 0 163.224 1.741 10 30 ADEERN CCCN(C[C@](C)(C#N)NC)C1CC1 45176058 573961212 /nfs/dbraw/zinc/96/12/12/573961212.db2.gz CMQZTOXIEJPNOW-NSHDSACASA-N 0 0 195.310 1.362 10 30 ADEERN CC1=C(N=[N+]=[N-])CCC1=O 238211948 573961248 /nfs/dbraw/zinc/96/12/48/573961248.db2.gz UECPLPZDDMDBBT-UHFFFAOYSA-N 0 0 137.142 1.934 10 30 ADEERN CC1(C)C(=O)C[C@@H]1OCCC#N 238210878 573961273 /nfs/dbraw/zinc/96/12/73/573961273.db2.gz OZOVQFZFPCUDQT-QMMMGPOBSA-N 0 0 167.208 1.284 10 30 ADEERN CCCN(CC)C[C@](C)(C#N)NCC 45176038 573961317 /nfs/dbraw/zinc/96/13/17/573961317.db2.gz PPCOJMWNZZAQAH-NSHDSACASA-N 0 0 197.326 1.610 10 30 ADEERN CC(C)[C@H](O)CC#CBr 238211157 573961324 /nfs/dbraw/zinc/96/13/24/573961324.db2.gz GZIQFMDYZPBKAW-SSDOTTSWSA-N 0 0 191.068 1.749 10 30 ADEERN CCCN[C@H](C#N)COCC1CC1 45326363 573961330 /nfs/dbraw/zinc/96/13/30/573961330.db2.gz WIJWEFDXKINDKX-SNVBAGLBSA-N 0 0 182.267 1.305 10 30 ADEERN CCN[C@](C)(C#N)CCn1ccnc1 45183646 573961338 /nfs/dbraw/zinc/96/13/38/573961338.db2.gz LPJFIPPHBVTKRD-JTQLQIEISA-N 0 0 192.266 1.165 10 30 ADEERN CC[C@H](CC#N)N(C)CCOC 42459220 573961419 /nfs/dbraw/zinc/96/14/19/573961419.db2.gz UDQPZVXAVUOLOC-SECBINFHSA-N 0 0 170.256 1.257 10 30 ADEERN CC1(C)CCC[C@@](C)(C#CCO)O1 238210963 573961433 /nfs/dbraw/zinc/96/14/33/573961433.db2.gz ALVOYZOCIMSGCU-NSHDSACASA-N 0 0 182.263 1.720 10 30 ADEERN CC[C@H](CC#N)N(C)C[C@@H]1CCCO1 42464086 573961473 /nfs/dbraw/zinc/96/14/73/573961473.db2.gz UKKCHDUTUBRQQT-MNOVXSKESA-N 0 0 196.294 1.789 10 30 ADEERN CC(C)CN(C[C@@](C)(N)C#N)C1CC1 45177244 573962169 /nfs/dbraw/zinc/96/21/69/573962169.db2.gz BBUKAFSSPZPLOQ-NSHDSACASA-N 0 0 195.310 1.348 10 30 ADEERN COc1cc(CCC=O)cc(C)c1O 258189469 573962172 /nfs/dbraw/zinc/96/21/72/573962172.db2.gz XEFUCGBJCGZESY-UHFFFAOYSA-N 0 0 194.230 1.841 10 30 ADEERN CSC(=NCC1CCC1)NC#N 87587355 573961556 /nfs/dbraw/zinc/96/15/56/573961556.db2.gz OJTXKCGZYOFUAE-UHFFFAOYSA-N 0 0 183.280 1.576 10 30 ADEERN CCCCCN(C)C[C@@](C)(C#N)NC 45176080 573962082 /nfs/dbraw/zinc/96/20/82/573962082.db2.gz HFILIAFDZWLPDN-LLVKDONJSA-N 0 0 197.326 1.610 10 30 ADEERN C=CCc1oc(C)cc(=O)c1O 238215813 573961603 /nfs/dbraw/zinc/96/16/03/573961603.db2.gz RNEBVFOMOPGCFP-QMMMGPOBSA-N 0 0 166.176 1.003 10 30 ADEERN C#C[C@H](CCO)CCCC 238211626 573961606 /nfs/dbraw/zinc/96/16/06/573961606.db2.gz PAYQARZPSHKBSN-VIFPVBQESA-N 0 0 140.226 1.808 10 30 ADEERN C[C@@](C#N)(CN1CCCC1)NC1CC1 45175202 573961615 /nfs/dbraw/zinc/96/16/15/573961615.db2.gz DVTYEIJVJFSBJW-LLVKDONJSA-N 0 0 193.294 1.116 10 30 ADEERN CCCN[C@@](C)(C#N)CSC 45220333 573961694 /nfs/dbraw/zinc/96/16/94/573961694.db2.gz JBDBHPICKWAVME-QMMMGPOBSA-N 0 0 172.297 1.631 10 30 ADEERN C[C@](N)(C#N)CCCCOCC1CC1 45326345 573961707 /nfs/dbraw/zinc/96/17/07/573961707.db2.gz SYLYSOMLEVGWBW-LLVKDONJSA-N 0 0 196.294 1.824 10 30 ADEERN 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CCCCCN(C)C[C@](C)(C#N)NC 45176082 573964912 /nfs/dbraw/zinc/96/49/12/573964912.db2.gz HFILIAFDZWLPDN-NSHDSACASA-N 0 0 197.326 1.610 10 30 ADEERN C#CCCC(=O)C[C@H](C)OC 127891172 573964922 /nfs/dbraw/zinc/96/49/22/573964922.db2.gz NYCUSAODHLVTNG-QMMMGPOBSA-N 0 0 154.209 1.394 10 30 ADEERN CCSC[C@@](C)(C#N)NC1CC1 45216784 573964937 /nfs/dbraw/zinc/96/49/37/573964937.db2.gz KLTAFTQSXQDWMR-SECBINFHSA-N 0 0 184.308 1.774 10 30 ADEERN CC(C)/C=C/[C@@H]1OC(C)(C)O[C@@H]1C=O 238219647 573964957 /nfs/dbraw/zinc/96/49/57/573964957.db2.gz GZUBEDBRHHYPPQ-FQNVXPIYSA-N 0 0 198.262 1.918 10 30 ADEERN C[C@@](N)(C#N)CSCc1ccco1 45215951 573965005 /nfs/dbraw/zinc/96/50/05/573965005.db2.gz KTBNBOKSYDXGLA-SECBINFHSA-N 0 0 196.275 1.754 10 30 ADEERN CC(C)CN[C@@](C)(C#N)CC[NH+](C)C 715218557 573965042 /nfs/dbraw/zinc/96/50/42/573965042.db2.gz YLGTVPZHMBOFPR-LLVKDONJSA-N 0 0 197.326 1.466 10 30 ADEERN CC1=CC(=O)[C@@H](CCC(N)=O)C1(C)C 238219679 573965082 /nfs/dbraw/zinc/96/50/82/573965082.db2.gz ZJMRVGUFLSIWTM-MRVPVSSYSA-N 0 0 195.262 1.423 10 30 ADEERN CC(C)[N@H+](CCC#N)[C@@H](C)C(=O)[O-] 42529417 573965085 /nfs/dbraw/zinc/96/50/85/573965085.db2.gz WHEONFQZPINZIV-QMMMGPOBSA-N 0 0 184.239 1.084 10 30 ADEERN CC(C)N[C@H](C#N)COCC1CC1 45326365 573965093 /nfs/dbraw/zinc/96/50/93/573965093.db2.gz DEOZBWNBVGFAQB-SNVBAGLBSA-N 0 0 182.267 1.303 10 30 ADEERN CN(C[C@@](C)(C#N)NC1CC1)C1CC1 45175887 573965098 /nfs/dbraw/zinc/96/50/98/573965098.db2.gz RXRIBBNEJCLDFX-LLVKDONJSA-N 0 0 193.294 1.115 10 30 ADEERN CC(C)N(CCC#N)C[C@H]1CO1 42528634 573965150 /nfs/dbraw/zinc/96/51/50/573965150.db2.gz DBICHTQIFRZDBZ-VIFPVBQESA-N 0 0 168.240 1.009 10 30 ADEERN CC(C)COCCC[C@](C)(N)C#N 45325858 573965211 /nfs/dbraw/zinc/96/52/11/573965211.db2.gz WXZXEMHJBKTHKR-JTQLQIEISA-N 0 0 184.283 1.680 10 30 ADEERN CCCN(C)C[C@@](C)(C#N)NC(C)C 45175833 573965229 /nfs/dbraw/zinc/96/52/29/573965229.db2.gz QORBKAWDTDBRPD-LLVKDONJSA-N 0 0 197.326 1.608 10 30 ADEERN CC(C)CCOC[C@H](C#N)NC1CC1 45325657 573965291 /nfs/dbraw/zinc/96/52/91/573965291.db2.gz OJRVGKBDTXPNDJ-NSHDSACASA-N 0 0 196.294 1.693 10 30 ADEERN CCC/C=N/OC[C@H](C)O 238218907 573965292 /nfs/dbraw/zinc/96/52/92/573965292.db2.gz PGKQBFTXMUITJY-QAZRXNLGSA-N 0 0 145.202 1.170 10 30 ADEERN CCCN[C@H](C#N)COCCC(C)C 45325648 573965298 /nfs/dbraw/zinc/96/52/98/573965298.db2.gz HKCLNVCNNWYABM-LLVKDONJSA-N 0 0 198.310 1.941 10 30 ADEERN C=C[C@H](O)CC#CCCC 238219166 573965303 /nfs/dbraw/zinc/96/53/03/573965303.db2.gz NMFMTCLSDRBOAC-VIFPVBQESA-N 0 0 138.210 1.727 10 30 ADEERN C=CC[C@@H](N)c1nc([C@H](C)OC)no1 127793633 573965343 /nfs/dbraw/zinc/96/53/43/573965343.db2.gz KBNZFVGFZNHLMQ-NKWVEPMBSA-N 0 0 197.238 1.353 10 30 ADEERN C[C@@](O)(C=O)Cc1ccc(Cl)cc1 85073692 573965377 /nfs/dbraw/zinc/96/53/77/573965377.db2.gz UGPQTQBYLNXVJO-JTQLQIEISA-N 0 0 198.649 1.832 10 30 ADEERN O=C(C1CCCC1)[C@@H]1CO1 259253031 573966803 /nfs/dbraw/zinc/96/68/03/573966803.db2.gz PWYQTZCNVUPZPM-ZETCQYMHSA-N 0 0 140.182 1.145 10 30 ADEERN C=C(CC)CN(C)CC#N 85059084 573966292 /nfs/dbraw/zinc/96/62/92/573966292.db2.gz YUMZNPMENCTUTI-UHFFFAOYSA-N 0 0 138.214 1.408 10 30 ADEERN CCCN[C@H](C#N)CO[C@@H](C)CC 45330822 573966293 /nfs/dbraw/zinc/96/62/93/573966293.db2.gz BFSIQNBGNOOIGR-VHSXEESVSA-N 0 0 184.283 1.693 10 30 ADEERN Cc1cccc([C@](C)(O)C=O)c1 85073812 573966329 /nfs/dbraw/zinc/96/63/29/573966329.db2.gz GBUOOMUFBPZDRS-SNVBAGLBSA-N 0 0 164.204 1.401 10 30 ADEERN C#CC[C@H](N)c1nc(CCCC)no1 127792051 573966396 /nfs/dbraw/zinc/96/63/96/573966396.db2.gz FAKZQCXHMCXDIJ-QMMMGPOBSA-N 0 0 193.250 1.435 10 30 ADEERN CC(C)c1nc2c([nH]1)CN[C@H]2C#N 259588327 573966400 /nfs/dbraw/zinc/96/64/00/573966400.db2.gz FVBAOKQWZQSDLR-LURJTMIESA-N 0 0 176.223 1.201 10 30 ADEERN CCCC#CCCCC(N)=O 238218338 573966781 /nfs/dbraw/zinc/96/67/81/573966781.db2.gz XWZVLFDCVNYAOG-UHFFFAOYSA-N 0 0 153.225 1.446 10 30 ADEERN CCCCC#C[C@H](O)[C@@H]1CCCC1=O 238218177 573966784 /nfs/dbraw/zinc/96/67/84/573966784.db2.gz SHYJHVDZOWSKFP-QWRGUYRKSA-N 0 0 194.274 1.910 10 30 ADEERN C=C(CC)CN(C)[C@H](C)C#N 85059095 573966431 /nfs/dbraw/zinc/96/64/31/573966431.db2.gz FFNGWKPIHMYLSH-SECBINFHSA-N 0 0 152.241 1.796 10 30 ADEERN Cc1ccc([C@@](C)(O)C=O)cc1 85073858 573966438 /nfs/dbraw/zinc/96/64/38/573966438.db2.gz LTTAROMURXPIFV-JTQLQIEISA-N 0 0 164.204 1.401 10 30 ADEERN C[C@@](O)(C=O)c1ccc(F)cc1 85073809 573966454 /nfs/dbraw/zinc/96/64/54/573966454.db2.gz PKYUTOGMYORLDP-SECBINFHSA-N 0 0 168.167 1.232 10 30 ADEERN CCCCC#C[C@H](O)[C@@H]1CCOC1=O 238218195 573966463 /nfs/dbraw/zinc/96/64/63/573966463.db2.gz MVIWWDFBTQIKQC-UWVGGRQHSA-N 0 0 196.246 1.104 10 30 ADEERN CC1=CC(O)=C(C=O)C1(C)C 238219586 573966475 /nfs/dbraw/zinc/96/64/75/573966475.db2.gz AEUGNCSDHNOXEB-SSDOTTSWSA-N 0 0 152.193 1.357 10 30 ADEERN N#Cc1cccnc1N1CCSC1 306948579 573966590 /nfs/dbraw/zinc/96/65/90/573966590.db2.gz UBODRLZNTQBIQM-UHFFFAOYSA-N 0 0 191.259 1.464 10 30 ADEERN CCCC#CCCC=O 238218291 573966633 /nfs/dbraw/zinc/96/66/33/573966633.db2.gz OAZWATINNLDAQC-UHFFFAOYSA-N 0 0 124.183 1.769 10 30 ADEERN CCCCN(CCCC)C[C@H](N)C#N 45308419 573966650 /nfs/dbraw/zinc/96/66/50/573966650.db2.gz CVAOPNLCWDRLHJ-LLVKDONJSA-N 0 0 197.326 1.739 10 30 ADEERN CC(C)CC[C@@](C)(O)C=O 85073807 573966667 /nfs/dbraw/zinc/96/66/67/573966667.db2.gz XYXCNVSWDIKBPT-MRVPVSSYSA-N 0 0 144.214 1.373 10 30 ADEERN C[C@](O)(C=O)C1CCCCC1 85073698 573966673 /nfs/dbraw/zinc/96/66/73/573966673.db2.gz YOZRDYJSGFVTPF-VIFPVBQESA-N 0 0 156.225 1.517 10 30 ADEERN CCc1onc(C#N)c1Cl 82320510 573966718 /nfs/dbraw/zinc/96/67/18/573966718.db2.gz ZIWKFGJSAUAMHE-UHFFFAOYSA-N 0 0 156.572 1.762 10 30 ADEERN CCCCN1C(NC#N)=NCC1(C)C 238218775 573966721 /nfs/dbraw/zinc/96/67/21/573966721.db2.gz CSDZQTYLNKNZJR-UHFFFAOYSA-N 0 0 194.282 1.307 10 30 ADEERN N#Cc1cc(NN)ccc1C(F)F 306942806 573966734 /nfs/dbraw/zinc/96/67/34/573966734.db2.gz UICGZSPIEAEMLO-UHFFFAOYSA-N 0 0 183.161 1.781 10 30 ADEERN CC(C)/C=C/[C@@H]1OC(C)(C)O[C@H]1C=O 238219667 573966766 /nfs/dbraw/zinc/96/67/66/573966766.db2.gz GZUBEDBRHHYPPQ-QEBMPYFUSA-N 0 0 198.262 1.918 10 30 ADEERN C=CC[C@H](N)c1nc(COCC)no1 127789790 573966834 /nfs/dbraw/zinc/96/68/34/573966834.db2.gz WZPGICLJKPXFRW-ZETCQYMHSA-N 0 0 197.238 1.182 10 30 ADEERN CC1(C)CC[C@@H]2O[C@]2(C#N)C1=O 238218803 573966878 /nfs/dbraw/zinc/96/68/78/573966878.db2.gz RGLHQLSBNYTICH-RCOVLWMOSA-N 0 0 165.192 1.037 10 30 ADEERN Cc1ccc(F)c([C@](C)(O)C=O)c1 85073842 573966898 /nfs/dbraw/zinc/96/68/98/573966898.db2.gz GJGJHCPLZYJMIF-SNVBAGLBSA-N 0 0 182.194 1.541 10 30 ADEERN CC(C)[C@H](O)[C@H](C)/C=N/O 238218189 573966955 /nfs/dbraw/zinc/96/69/55/573966955.db2.gz YYAAMIZBDXXTLF-XSRVNQBZSA-N 0 0 145.202 1.099 10 30 ADEERN CCc1ccc([C@@](C)(O)C=O)cc1 85073925 573967006 /nfs/dbraw/zinc/96/70/06/573967006.db2.gz ZLHGIGQQSMDUJE-NSHDSACASA-N 0 0 178.231 1.655 10 30 ADEERN CCN[C@@H](C#N)CN1CCCCCC1 45307236 573967016 /nfs/dbraw/zinc/96/70/16/573967016.db2.gz TXVWWFMGILGHAK-NSHDSACASA-N 0 0 195.310 1.364 10 30 ADEERN CC/C=C/CC#C[C@H](C)O 238219484 573967271 /nfs/dbraw/zinc/96/72/71/573967271.db2.gz NFPNUMDENGEQCW-MOVJSRMASA-N 0 0 138.210 1.727 10 30 ADEERN CCSC[C@@H](C#N)NC(C)C 45333441 573967043 /nfs/dbraw/zinc/96/70/43/573967043.db2.gz ZEEHWKJMLNLYCE-MRVPVSSYSA-N 0 0 172.297 1.630 10 30 ADEERN CC(C)N[C@@H](C#N)COC1CCCC1 45326513 573967049 /nfs/dbraw/zinc/96/70/49/573967049.db2.gz WNOWWRQHJCEYMG-JTQLQIEISA-N 0 0 196.294 1.836 10 30 ADEERN CCN(C[C@@H](N)C#N)c1ccccc1 45308107 573967069 /nfs/dbraw/zinc/96/70/69/573967069.db2.gz YRVNHNZOZGEDSS-JTQLQIEISA-N 0 0 189.262 1.364 10 30 ADEERN C[C@](O)(C=O)c1ccc(F)cc1 85073810 573967089 /nfs/dbraw/zinc/96/70/89/573967089.db2.gz PKYUTOGMYORLDP-VIFPVBQESA-N 0 0 168.167 1.232 10 30 ADEERN N#Cc1ncc2sccc2n1 223722407 573967098 /nfs/dbraw/zinc/96/70/98/573967098.db2.gz KZKNVRMSUCMMAR-UHFFFAOYSA-N 0 0 161.189 1.563 10 30 ADEERN CCCCC#C[C@H](O)[C@H]1CCOC1=O 238218330 573967106 /nfs/dbraw/zinc/96/71/06/573967106.db2.gz MVIWWDFBTQIKQC-ZJUUUORDSA-N 0 0 196.246 1.104 10 30 ADEERN CCCN(CCC)C[C@H](C#N)NCC 45307510 573967122 /nfs/dbraw/zinc/96/71/22/573967122.db2.gz KWRHFVYKBAPDCG-NSHDSACASA-N 0 0 197.326 1.610 10 30 ADEERN CCCN[C@H](C#N)CSCC 45333438 573967144 /nfs/dbraw/zinc/96/71/44/573967144.db2.gz SYAQSSGWBOICIA-MRVPVSSYSA-N 0 0 172.297 1.631 10 30 ADEERN COCCN(C1CC1)[C@@H](C)CC#N 42518266 573968253 /nfs/dbraw/zinc/96/82/53/573968253.db2.gz WONSTPJJHBDKBQ-VIFPVBQESA-N 0 0 182.267 1.399 10 30 ADEERN Cc1ccc(C[C@](C)(O)C=O)cc1C 85074334 573968295 /nfs/dbraw/zinc/96/82/95/573968295.db2.gz XTVWNJYZGFFAHQ-LBPRGKRZSA-N 0 0 192.258 1.796 10 30 ADEERN COc1cccc([C@](C)(O)C=O)c1 85074497 573969083 /nfs/dbraw/zinc/96/90/83/573969083.db2.gz WPSHAMQWHWGQEO-SNVBAGLBSA-N 0 0 180.203 1.102 10 30 ADEERN COc1ccc([C@@](C)(O)C=O)c(C)c1 85074299 573968225 /nfs/dbraw/zinc/96/82/25/573968225.db2.gz WBKCCYDGEWFWQT-NSHDSACASA-N 0 0 194.230 1.410 10 30 ADEERN CCCCCOC[C@H](N)C#N 45330390 573968227 /nfs/dbraw/zinc/96/82/27/573968227.db2.gz JEUQQCIAHRTISY-MRVPVSSYSA-N 0 0 156.229 1.044 10 30 ADEERN CCCCOC[C@@H](C#N)NC1CC1 45330320 573968250 /nfs/dbraw/zinc/96/82/50/573968250.db2.gz ZJYQEQCPDDETSR-SNVBAGLBSA-N 0 0 182.267 1.447 10 30 ADEERN C[C@](O)(C=O)c1ccc(F)cc1F 85074403 573968379 /nfs/dbraw/zinc/96/83/79/573968379.db2.gz FMEQCRNLXMKSAO-VIFPVBQESA-N 0 0 186.157 1.371 10 30 ADEERN C/C=C/CNc1ccc(N)c(C#N)n1 306944789 573968408 /nfs/dbraw/zinc/96/84/08/573968408.db2.gz JSGKRDHGARKHIK-NSCUHMNNSA-N 0 0 188.234 1.523 10 30 ADEERN Cc1ccc(C[C@@](C)(O)C=O)cc1 85074331 573968425 /nfs/dbraw/zinc/96/84/25/573968425.db2.gz AJYQFZUIUDJSDW-LLVKDONJSA-N 0 0 178.231 1.487 10 30 ADEERN CCO/C=C\C(=O)c1nccs1 212603468 573968432 /nfs/dbraw/zinc/96/84/32/573968432.db2.gz PURKYYIRMBFFCZ-HYXAFXHYSA-N 0 0 183.232 1.876 10 30 ADEERN CCN1c2cccc(C)c2C[C@@H]1C=O 258192575 573968476 /nfs/dbraw/zinc/96/84/76/573968476.db2.gz NKSWOSQWLIWHAK-SNVBAGLBSA-N 0 0 189.258 1.945 10 30 ADEERN CCOC(=O)c1cc(C)cc(C#N)n1 306941762 573968497 /nfs/dbraw/zinc/96/84/97/573968497.db2.gz REJRXLORTUMQLF-UHFFFAOYSA-N 0 0 190.202 1.438 10 30 ADEERN C[C@@](O)(C=O)Cc1cccs1 85074355 573968514 /nfs/dbraw/zinc/96/85/14/573968514.db2.gz KLHTVIUGWVGJHL-QMMMGPOBSA-N 0 0 170.233 1.241 10 30 ADEERN CC[C@H](C)OCCC[C@@](C)(N)C#N 45330864 573968523 /nfs/dbraw/zinc/96/85/23/573968523.db2.gz GOFRXTXMWOATSQ-VHSXEESVSA-N 0 0 184.283 1.823 10 30 ADEERN C[C@](O)(C=O)Cc1cccs1 85074353 573968546 /nfs/dbraw/zinc/96/85/46/573968546.db2.gz KLHTVIUGWVGJHL-MRVPVSSYSA-N 0 0 170.233 1.241 10 30 ADEERN CCCN[C@H](C#N)COCCC 45330212 573968557 /nfs/dbraw/zinc/96/85/57/573968557.db2.gz BRJHWGKDLOGZGV-SECBINFHSA-N 0 0 170.256 1.305 10 30 ADEERN C[C@](O)(C=O)c1cccc(Cl)c1 85074267 573968581 /nfs/dbraw/zinc/96/85/81/573968581.db2.gz KQTFPYCFRXJCDR-VIFPVBQESA-N 0 0 184.622 1.746 10 30 ADEERN Cc1cccc(C[C@](C)(O)C=O)c1 85074548 573968617 /nfs/dbraw/zinc/96/86/17/573968617.db2.gz DWUZIMSHFJHNNP-NSHDSACASA-N 0 0 178.231 1.487 10 30 ADEERN C[C@@H]1CCC[C@@H]([C@](C)(O)C=O)C1 85074139 573968663 /nfs/dbraw/zinc/96/86/63/573968663.db2.gz GEKIPJVNVZAODT-OPRDCNLKSA-N 0 0 170.252 1.763 10 30 ADEERN CCCN(CCC)C[C@@H](C#N)NC 45307504 573968667 /nfs/dbraw/zinc/96/86/67/573968667.db2.gz QFDMJDLZGXLREX-SNVBAGLBSA-N 0 0 183.299 1.220 10 30 ADEERN Cc1cc(C#N)cc(NC#N)c1 306382912 573968686 /nfs/dbraw/zinc/96/86/86/573968686.db2.gz XSBIZYVOCKLEOZ-UHFFFAOYSA-N 0 0 157.176 1.760 10 30 ADEERN CCCCC[C@](C)(O)C=O 85074045 573968691 /nfs/dbraw/zinc/96/86/91/573968691.db2.gz DMVYGZCRUAGVQI-QMMMGPOBSA-N 0 0 144.214 1.517 10 30 ADEERN CCC(=O)[C@@](C)(O)CCC#N 238228752 573969164 /nfs/dbraw/zinc/96/91/64/573969164.db2.gz YYXAIIILISPEJW-QMMMGPOBSA-N 0 0 155.197 1.020 10 30 ADEERN Cc1ccc(C[C@@](C)(O)C=O)cc1C 85074336 573968784 /nfs/dbraw/zinc/96/87/84/573968784.db2.gz XTVWNJYZGFFAHQ-GFCCVEGCSA-N 0 0 192.258 1.796 10 30 ADEERN COc1ccc([C@](C)(O)C=O)cc1F 85074053 573968786 /nfs/dbraw/zinc/96/87/86/573968786.db2.gz SACTULXCBATCLL-SNVBAGLBSA-N 0 0 198.193 1.241 10 30 ADEERN Cc1ccc(C[C@](C)(O)C=O)cc1 85074330 573968844 /nfs/dbraw/zinc/96/88/44/573968844.db2.gz AJYQFZUIUDJSDW-NSHDSACASA-N 0 0 178.231 1.487 10 30 ADEERN CN[C@H](C#N)CSCc1ccco1 45332659 573968857 /nfs/dbraw/zinc/96/88/57/573968857.db2.gz FWHSRUWWBAQQMH-MRVPVSSYSA-N 0 0 196.275 1.624 10 30 ADEERN O=C(C1CCCC1)[C@H]1CO1 259253028 573968864 /nfs/dbraw/zinc/96/88/64/573968864.db2.gz PWYQTZCNVUPZPM-SSDOTTSWSA-N 0 0 140.182 1.145 10 30 ADEERN C[C@](O)(C=O)c1cc(F)cc(F)c1 85074351 573968928 /nfs/dbraw/zinc/96/89/28/573968928.db2.gz ZFYIFZUTNIHQKP-VIFPVBQESA-N 0 0 186.157 1.371 10 30 ADEERN C[C@@](O)(C=O)c1ccc(F)c(F)c1 85074257 573968934 /nfs/dbraw/zinc/96/89/34/573968934.db2.gz GGWFEEPBHSAEPS-SECBINFHSA-N 0 0 186.157 1.371 10 30 ADEERN OCC#CCc1ccccc1Cl 258193344 573969174 /nfs/dbraw/zinc/96/91/74/573969174.db2.gz MWOWMEOUGGWCNF-UHFFFAOYSA-N 0 0 180.634 1.878 10 30 ADEERN N#CC1(Nc2ccccc2)COC1 87597475 573968989 /nfs/dbraw/zinc/96/89/89/573968989.db2.gz IHLKBMFFKZQFIS-UHFFFAOYSA-N 0 0 174.203 1.391 10 30 ADEERN Cc1cccc([C@](C)(O)C=O)c1C 85074526 573968997 /nfs/dbraw/zinc/96/89/97/573968997.db2.gz YUPBWEXDBHYQMC-LLVKDONJSA-N 0 0 178.231 1.710 10 30 ADEERN CC(C)N[C@H](C#N)CN1CCCCC1 45307446 573969007 /nfs/dbraw/zinc/96/90/07/573969007.db2.gz PVLLUCRUUKYUMC-LLVKDONJSA-N 0 0 195.310 1.362 10 30 ADEERN Cc1ccccc1[C@](C)(O)C=O 85074323 573969037 /nfs/dbraw/zinc/96/90/37/573969037.db2.gz CQVIOJZJBNKWNQ-SNVBAGLBSA-N 0 0 164.204 1.401 10 30 ADEERN CC1=CCCC(C=O)=C1O 238228220 573969038 /nfs/dbraw/zinc/96/90/38/573969038.db2.gz RBRRESQFCBROPY-FNORWQNLSA-N 0 0 138.166 1.738 10 30 ADEERN CCCOC[C@H](C#N)NC1CC1 45330227 573969039 /nfs/dbraw/zinc/96/90/39/573969039.db2.gz WQIRBJJVBNLAHT-VIFPVBQESA-N 0 0 168.240 1.057 10 30 ADEERN Cc1cc([C@](C)(O)C=O)cs1 85074290 573969155 /nfs/dbraw/zinc/96/91/55/573969155.db2.gz ZNHUBPWXFWSQKS-MRVPVSSYSA-N 0 0 170.233 1.463 10 30 ADEERN Cc1ccc([C@@](C)(O)C=O)c(C)c1 85074524 573969061 /nfs/dbraw/zinc/96/90/61/573969061.db2.gz NHNBNZAOOIRXME-NSHDSACASA-N 0 0 178.231 1.710 10 30 ADEERN C[C@](O)(C=O)c1ccc(F)c(F)c1 85074258 573969074 /nfs/dbraw/zinc/96/90/74/573969074.db2.gz GGWFEEPBHSAEPS-VIFPVBQESA-N 0 0 186.157 1.371 10 30 ADEERN C[C@@](O)(C=O)c1ccc(Cl)cc1 85074515 573969078 /nfs/dbraw/zinc/96/90/78/573969078.db2.gz XJESOZADYRXVOF-SECBINFHSA-N 0 0 184.622 1.746 10 30 ADEERN CCCCCOC[C@@H](N)C#N 45330394 573969108 /nfs/dbraw/zinc/96/91/08/573969108.db2.gz JEUQQCIAHRTISY-QMMMGPOBSA-N 0 0 156.229 1.044 10 30 ADEERN COc1ccc([C@@](C)(O)C=O)cc1F 85074055 573969124 /nfs/dbraw/zinc/96/91/24/573969124.db2.gz SACTULXCBATCLL-JTQLQIEISA-N 0 0 198.193 1.241 10 30 ADEERN CCCCOC[C@H](C#N)NC1CC1 45330322 573969141 /nfs/dbraw/zinc/96/91/41/573969141.db2.gz ZJYQEQCPDDETSR-JTQLQIEISA-N 0 0 182.267 1.447 10 30 ADEERN C[C@](O)(C=O)c1cc(F)ccc1F 85074236 573969142 /nfs/dbraw/zinc/96/91/42/573969142.db2.gz LIBBTURPZSEPSD-VIFPVBQESA-N 0 0 186.157 1.371 10 30 ADEERN C=CC[C@H](C)[C@H](COC1CC1)NN 716879891 573971528 /nfs/dbraw/zinc/97/15/28/573971528.db2.gz ANAXPNPPKCWMKA-WPRPVWTQSA-N 0 0 184.283 1.210 10 30 ADEERN N#Cc1cnccc1OC1CCC1 306945575 573970132 /nfs/dbraw/zinc/97/01/32/573970132.db2.gz KOMPDJXMFWEXNH-UHFFFAOYSA-N 0 0 174.203 1.885 10 30 ADEERN CCC(=O)[C@@](C)(Cl)C#N 238228569 573970148 /nfs/dbraw/zinc/97/01/48/573970148.db2.gz LXELGDDJOBNNLW-LURJTMIESA-N 0 0 145.589 1.487 10 30 ADEERN Cc1ccccc1C[C@@](C)(O)C=O 85074407 573970210 /nfs/dbraw/zinc/97/02/10/573970210.db2.gz YIJPJECSOZXXDH-LLVKDONJSA-N 0 0 178.231 1.487 10 30 ADEERN C[C@@](O)(C=O)Cc1ccccc1Cl 85074215 573970220 /nfs/dbraw/zinc/97/02/20/573970220.db2.gz KVDKAPWWLCPVLR-JTQLQIEISA-N 0 0 198.649 1.832 10 30 ADEERN C[C@](O)(C=O)c1ccccc1Cl 85074071 573970283 /nfs/dbraw/zinc/97/02/83/573970283.db2.gz DIRBTAMANOZAHS-VIFPVBQESA-N 0 0 184.622 1.746 10 30 ADEERN C[C@@](O)(C=O)c1c(F)cccc1F 85074466 573970350 /nfs/dbraw/zinc/97/03/50/573970350.db2.gz DSTHGKLZUVKXQN-SECBINFHSA-N 0 0 186.157 1.371 10 30 ADEERN C[C@](O)(C=O)c1cccc(F)c1 85074224 573970383 /nfs/dbraw/zinc/97/03/83/573970383.db2.gz XEXOTEAZUPNUHV-VIFPVBQESA-N 0 0 168.167 1.232 10 30 ADEERN CC1(C#N)CC(=O)C=CC(=O)C1 238227665 573970400 /nfs/dbraw/zinc/97/04/00/573970400.db2.gz KUQOLCURALYALK-UHFFFAOYSA-N 0 0 163.176 1.004 10 30 ADEERN CC(=O)Cc1cccc(C#N)c1N 306944516 573970426 /nfs/dbraw/zinc/97/04/26/573970426.db2.gz YETPGYCWJYXKIT-UHFFFAOYSA-N 0 0 174.203 1.272 10 30 ADEERN C[C@@](O)(C=O)c1cccc(F)c1 85074222 573970441 /nfs/dbraw/zinc/97/04/41/573970441.db2.gz XEXOTEAZUPNUHV-SECBINFHSA-N 0 0 168.167 1.232 10 30 ADEERN COc1ccc([C@](C)(O)C=O)c(C)c1 85074297 573970522 /nfs/dbraw/zinc/97/05/22/573970522.db2.gz WBKCCYDGEWFWQT-LLVKDONJSA-N 0 0 194.230 1.410 10 30 ADEERN Cc1cc([C@@](C)(O)C=O)cs1 85074291 573970530 /nfs/dbraw/zinc/97/05/30/573970530.db2.gz ZNHUBPWXFWSQKS-QMMMGPOBSA-N 0 0 170.233 1.463 10 30 ADEERN CCCN[C@@](C)(C#N)CCCOC 45326681 573970551 /nfs/dbraw/zinc/97/05/51/573970551.db2.gz OPFGAYDTPUMDJK-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN CCCN[C@H](C#N)COC1CCCC1 45326507 573970579 /nfs/dbraw/zinc/97/05/79/573970579.db2.gz FYJXEDKVOMKNHI-SNVBAGLBSA-N 0 0 196.294 1.837 10 30 ADEERN C[C@@](O)(C=O)Cc1ccsc1 85074271 573970580 /nfs/dbraw/zinc/97/05/80/573970580.db2.gz UBSQHNPZWNZMLC-QMMMGPOBSA-N 0 0 170.233 1.241 10 30 ADEERN C=C1CC[C@H](C(C)C)[C@H]1O 238228113 573970587 /nfs/dbraw/zinc/97/05/87/573970587.db2.gz DEOGIUBZORCHNY-BDAKNGLRSA-N 0 0 140.226 1.970 10 30 ADEERN Cc1ccc([C@](C)(O)C=O)s1 85074357 573970588 /nfs/dbraw/zinc/97/05/88/573970588.db2.gz ICMUOOWRXNTSJE-MRVPVSSYSA-N 0 0 170.233 1.463 10 30 ADEERN CC[C@H](C)OC[C@@H](C#N)NC1CC1 45330848 573970590 /nfs/dbraw/zinc/97/05/90/573970590.db2.gz XXFAGJHYERUNAQ-WCBMZHEXSA-N 0 0 182.267 1.446 10 30 ADEERN Cc1ccc([C@@](C)(O)C=O)s1 85074359 573970617 /nfs/dbraw/zinc/97/06/17/573970617.db2.gz ICMUOOWRXNTSJE-QMMMGPOBSA-N 0 0 170.233 1.463 10 30 ADEERN CC(C)[C@H](CC=O)CC1OCCO1 238227515 573970731 /nfs/dbraw/zinc/97/07/31/573970731.db2.gz UWQOGCVBFVMJRN-SECBINFHSA-N 0 0 186.251 1.611 10 30 ADEERN CCSCCC[C@@](C)(N)C#N 45333452 573970791 /nfs/dbraw/zinc/97/07/91/573970791.db2.gz VQBZNWJVOMGTHI-MRVPVSSYSA-N 0 0 172.297 1.761 10 30 ADEERN CCCCCOC[C@H](C#N)NC 45330398 573970800 /nfs/dbraw/zinc/97/08/00/573970800.db2.gz ABYXIABTMGUBDS-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN CC[C@@H](C)SC[C@@H](C#N)NC 45333539 573970816 /nfs/dbraw/zinc/97/08/16/573970816.db2.gz HIMFVYCSMYWNGM-HTQZYQBOSA-N 0 0 172.297 1.630 10 30 ADEERN CCSC[C@H](C#N)NC1CC1 45333447 573970872 /nfs/dbraw/zinc/97/08/72/573970872.db2.gz LIBYWQDTHLORBO-QMMMGPOBSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@@H]1CCC[C@H]([C@](C)(O)C=O)C1 85074136 573970888 /nfs/dbraw/zinc/97/08/88/573970888.db2.gz GEKIPJVNVZAODT-KXUCPTDWSA-N 0 0 170.252 1.763 10 30 ADEERN CC[C@H](C)SC[C@H](C#N)NC 45333545 573970920 /nfs/dbraw/zinc/97/09/20/573970920.db2.gz HIMFVYCSMYWNGM-YUMQZZPRSA-N 0 0 172.297 1.630 10 30 ADEERN CCCCCOC[C@@H](C#N)NC1CC1 45330417 573970934 /nfs/dbraw/zinc/97/09/34/573970934.db2.gz KZYANAKBERJURB-LLVKDONJSA-N 0 0 196.294 1.837 10 30 ADEERN C[C@@](O)(C=O)c1ccccc1Cl 85074070 573970938 /nfs/dbraw/zinc/97/09/38/573970938.db2.gz DIRBTAMANOZAHS-SECBINFHSA-N 0 0 184.622 1.746 10 30 ADEERN CC(C)(C#N)c1cnc2n1CCO2 259590212 573970948 /nfs/dbraw/zinc/97/09/48/573970948.db2.gz FWQULCIOOAVMRO-UHFFFAOYSA-N 0 0 177.207 1.077 10 30 ADEERN CC1CCC([C@](C)(O)C=O)CC1 85074570 573971001 /nfs/dbraw/zinc/97/10/01/573971001.db2.gz MSRZNWNCRXAVCH-UDNWOFFPSA-N 0 0 170.252 1.763 10 30 ADEERN Cc1cc([C@](C)(O)C=O)ccc1F 85074245 573971006 /nfs/dbraw/zinc/97/10/06/573971006.db2.gz LMZAQVCZEMHQLJ-SNVBAGLBSA-N 0 0 182.194 1.541 10 30 ADEERN Cc1cc(C)cc(C[C@](C)(O)C=O)c1 85074338 573971023 /nfs/dbraw/zinc/97/10/23/573971023.db2.gz YNMDDNYSCGENGQ-LBPRGKRZSA-N 0 0 192.258 1.796 10 30 ADEERN Cc1ccccc1C[C@](C)(O)C=O 85074405 573971042 /nfs/dbraw/zinc/97/10/42/573971042.db2.gz YIJPJECSOZXXDH-NSHDSACASA-N 0 0 178.231 1.487 10 30 ADEERN C[C@@](O)(C=O)c1cccc(Cl)c1 85074265 573971047 /nfs/dbraw/zinc/97/10/47/573971047.db2.gz KQTFPYCFRXJCDR-SECBINFHSA-N 0 0 184.622 1.746 10 30 ADEERN Cc1cc(C)cc([C@](C)(O)C=O)c1 85074361 573971071 /nfs/dbraw/zinc/97/10/71/573971071.db2.gz GWTBYGNGBARYOQ-LLVKDONJSA-N 0 0 178.231 1.710 10 30 ADEERN C[C@](N)(C#N)CCCOC1CCCC1 45326519 573971085 /nfs/dbraw/zinc/97/10/85/573971085.db2.gz YPSIQEDWIZTEQI-LLVKDONJSA-N 0 0 196.294 1.967 10 30 ADEERN CCCN[C@@H](C#N)CN1CCCCC1 45307444 573971091 /nfs/dbraw/zinc/97/10/91/573971091.db2.gz BNXZMZSHSXSBCV-NSHDSACASA-N 0 0 195.310 1.364 10 30 ADEERN C#C[C@@H](CCCO)C(C)C 238228463 573971103 /nfs/dbraw/zinc/97/11/03/573971103.db2.gz FBRHWZUNTOUGBJ-VIFPVBQESA-N 0 0 140.226 1.664 10 30 ADEERN CCCCOCCC[C@@](C)(N)C#N 45330328 573971149 /nfs/dbraw/zinc/97/11/49/573971149.db2.gz MEPVAXGWXBSKBZ-SNVBAGLBSA-N 0 0 184.283 1.824 10 30 ADEERN C[C@](O)(C=O)CCc1ccsc1 85074552 573971150 /nfs/dbraw/zinc/97/11/50/573971150.db2.gz VCWZWQIUHHONBE-SECBINFHSA-N 0 0 184.260 1.631 10 30 ADEERN CC1(C)CC[C@]2(C=O)CC[C@H](O)[C@@H]12 238228099 573971176 /nfs/dbraw/zinc/97/11/76/573971176.db2.gz KXSYODJSSBMTQT-QXEWZRGKSA-N 0 0 182.263 1.763 10 30 ADEERN CCC(=O)[C@](C)(C#N)CC 238228446 573971189 /nfs/dbraw/zinc/97/11/89/573971189.db2.gz HFMCKYRJRXYMIZ-QMMMGPOBSA-N 0 0 139.198 1.905 10 30 ADEERN CCN[C@H](C#N)CN1CCCCCC1 45307234 573971199 /nfs/dbraw/zinc/97/11/99/573971199.db2.gz TXVWWFMGILGHAK-LLVKDONJSA-N 0 0 195.310 1.364 10 30 ADEERN CCC1(CC)OC=CC1=O 238228846 573971209 /nfs/dbraw/zinc/97/12/09/573971209.db2.gz MFFCKOLYRWVKFQ-UHFFFAOYSA-N 0 0 140.182 1.658 10 30 ADEERN C=C1CC[C@H](C(C)C)C(=O)[C@@H]1O 238228092 573971235 /nfs/dbraw/zinc/97/12/35/573971235.db2.gz LCAIFHXELHRCJJ-RKDXNWHRSA-N 0 0 168.236 1.539 10 30 ADEERN Cc1ccc(C)c([C@](C)(O)C=O)c1 85074049 573971243 /nfs/dbraw/zinc/97/12/43/573971243.db2.gz YGCGBKTYVDHOCN-LLVKDONJSA-N 0 0 178.231 1.710 10 30 ADEERN CCSC[C@H](C#N)NC(C)C 45333443 573971258 /nfs/dbraw/zinc/97/12/58/573971258.db2.gz ZEEHWKJMLNLYCE-QMMMGPOBSA-N 0 0 172.297 1.630 10 30 ADEERN C[C@](O)(C=O)Cc1ccncc1Cl 85074036 573971265 /nfs/dbraw/zinc/97/12/65/573971265.db2.gz FOPRJLRFZAEAID-SECBINFHSA-N 0 0 199.637 1.227 10 30 ADEERN CC[C@H](C)SC[C@@H](C#N)NC 45333541 573971310 /nfs/dbraw/zinc/97/13/10/573971310.db2.gz HIMFVYCSMYWNGM-JGVFFNPUSA-N 0 0 172.297 1.630 10 30 ADEERN CC[C@@H](C)OC[C@@H](C#N)NC1CC1 45330846 573971314 /nfs/dbraw/zinc/97/13/14/573971314.db2.gz XXFAGJHYERUNAQ-PSASIEDQSA-N 0 0 182.267 1.446 10 30 ADEERN Cc1nc2c([nH]1)[C@H](C#N)CCC2 259590057 573971339 /nfs/dbraw/zinc/97/13/39/573971339.db2.gz BVQLPBCEABXVCH-ZETCQYMHSA-N 0 0 161.208 1.662 10 30 ADEERN Cc1cc(C)cc(C[C@@](C)(O)C=O)c1 85074339 573971353 /nfs/dbraw/zinc/97/13/53/573971353.db2.gz YNMDDNYSCGENGQ-GFCCVEGCSA-N 0 0 192.258 1.796 10 30 ADEERN C[C@](O)(C=O)c1c(F)cccc1F 85074468 573971390 /nfs/dbraw/zinc/97/13/90/573971390.db2.gz DSTHGKLZUVKXQN-VIFPVBQESA-N 0 0 186.157 1.371 10 30 ADEERN Cc1ccccc1[C@@](C)(O)C=O 85074325 573971454 /nfs/dbraw/zinc/97/14/54/573971454.db2.gz CQVIOJZJBNKWNQ-JTQLQIEISA-N 0 0 164.204 1.401 10 30 ADEERN C[C@@](O)(C=O)c1cc(F)ccc1F 85074234 573971465 /nfs/dbraw/zinc/97/14/65/573971465.db2.gz LIBBTURPZSEPSD-SECBINFHSA-N 0 0 186.157 1.371 10 30 ADEERN CCSCCC[C@](C)(N)C#N 45333450 573971477 /nfs/dbraw/zinc/97/14/77/573971477.db2.gz VQBZNWJVOMGTHI-QMMMGPOBSA-N 0 0 172.297 1.761 10 30 ADEERN C[C@](O)(C=O)c1ccccc1F 85074543 573971492 /nfs/dbraw/zinc/97/14/92/573971492.db2.gz LFALIYZPQRFWHP-VIFPVBQESA-N 0 0 168.167 1.232 10 30 ADEERN CCCN(CCC)C[C@@H](C#N)NCC 45307508 573971508 /nfs/dbraw/zinc/97/15/08/573971508.db2.gz KWRHFVYKBAPDCG-LLVKDONJSA-N 0 0 197.326 1.610 10 30 ADEERN CCCCOC[C@@H](C#N)NC(C)C 45330315 573971608 /nfs/dbraw/zinc/97/16/08/573971608.db2.gz MRKIKVHUUXBWJO-SNVBAGLBSA-N 0 0 184.283 1.693 10 30 ADEERN CCCCOCCC[C@](C)(N)C#N 45330325 573971618 /nfs/dbraw/zinc/97/16/18/573971618.db2.gz MEPVAXGWXBSKBZ-JTQLQIEISA-N 0 0 184.283 1.824 10 30 ADEERN CCC(=O)[C@@](C)(O)CC(C)=O 238228732 573971623 /nfs/dbraw/zinc/97/16/23/573971623.db2.gz LEPRURGNWVXKPB-QMMMGPOBSA-N 0 0 158.197 1.178 10 30 ADEERN CC1=CCC2(C=CC(=O)C=C2)O1 238228297 573971629 /nfs/dbraw/zinc/97/16/29/573971629.db2.gz MLPHKMRVEAHUTO-UHFFFAOYSA-N 0 0 162.188 1.744 10 30 ADEERN C#CCC[C@H](C(N)=O)C(C)C 238227708 573971653 /nfs/dbraw/zinc/97/16/53/573971653.db2.gz JTBULWGVAOLZRY-QMMMGPOBSA-N 0 0 153.225 1.157 10 30 ADEERN CCCCCOC[C@@H](C#N)NC 45330396 573971685 /nfs/dbraw/zinc/97/16/85/573971685.db2.gz ABYXIABTMGUBDS-SECBINFHSA-N 0 0 170.256 1.305 10 30 ADEERN CC[C@H](C)OCCC[C@](C)(N)C#N 45330858 573971742 /nfs/dbraw/zinc/97/17/42/573971742.db2.gz GOFRXTXMWOATSQ-UWVGGRQHSA-N 0 0 184.283 1.823 10 30 ADEERN C[C@@](N)(C#N)CCCOCC1CC1 45326370 573971756 /nfs/dbraw/zinc/97/17/56/573971756.db2.gz YRFASZBCWLFDOT-JTQLQIEISA-N 0 0 182.267 1.434 10 30 ADEERN CC[C@@H](C)OC[C@H](C#N)NC1CC1 45330850 573971773 /nfs/dbraw/zinc/97/17/73/573971773.db2.gz XXFAGJHYERUNAQ-SCZZXKLOSA-N 0 0 182.267 1.446 10 30 ADEERN N#Cc1cccc2c(N)ccnc12 104391060 573972071 /nfs/dbraw/zinc/97/20/71/573972071.db2.gz RPYQZXDGQPMEPI-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN 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C=CC[C@]1(C)CCO[C@@H]1O 197921709 574040327 /nfs/dbraw/zinc/04/03/27/574040327.db2.gz PGKGTKPBKHGJTF-JGVFFNPUSA-N 0 0 142.198 1.308 10 30 ADEERN COC(=O)c1ccnc(C)c1C#N 306987651 574040397 /nfs/dbraw/zinc/04/03/97/574040397.db2.gz ZHAFJCSTQIMYCB-UHFFFAOYSA-N 0 0 176.175 1.048 10 30 ADEERN N#Cc1c[nH]c(Cl)c1C#N 306981779 574040415 /nfs/dbraw/zinc/04/04/15/574040415.db2.gz QRPCBKABLNTOFA-UHFFFAOYSA-N 0 0 151.556 1.411 10 30 ADEERN C=CC[C@@]1(C)CCO[C@@H]1O 197921706 574040419 /nfs/dbraw/zinc/04/04/19/574040419.db2.gz PGKGTKPBKHGJTF-YUMQZZPRSA-N 0 0 142.198 1.308 10 30 ADEERN N#Cc1cc(-c2cc[nH]c2)ncc1O 259297360 574041033 /nfs/dbraw/zinc/04/10/33/574041033.db2.gz NBUWVCALDVPHPM-UHFFFAOYSA-N 0 0 185.186 1.654 10 30 ADEERN O[C@H](CCS)C1CCC1 259294813 574040689 /nfs/dbraw/zinc/04/06/89/574040689.db2.gz WMTKVJLUAYYEAB-SSDOTTSWSA-N 0 0 146.255 1.467 10 30 ADEERN C#CCC[C@H](O)C[C@@H]1CCCCO1 128241870 574040691 /nfs/dbraw/zinc/04/06/91/574040691.db2.gz ZKNOPINJYLRWOA-QWRGUYRKSA-N 0 0 182.263 1.720 10 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152.241 1.678 10 30 ADEERN CC#CCC[C@@H](O)C(C)(C)OC 161019784 574042883 /nfs/dbraw/zinc/04/28/83/574042883.db2.gz XPKWYTBOGYIMHQ-SECBINFHSA-N 0 0 170.252 1.576 10 30 ADEERN Cc1ccc(N(C)CCCC#N)nn1 259295111 574042950 /nfs/dbraw/zinc/04/29/50/574042950.db2.gz DHNMUDLZWYYLIW-UHFFFAOYSA-N 0 0 190.250 1.525 10 30 ADEERN CC(C)c1onc(C#N)c1N(C)C 259300531 574046876 /nfs/dbraw/zinc/04/68/76/574046876.db2.gz BQDBEMDLZUVPCC-UHFFFAOYSA-N 0 0 179.223 1.736 10 30 ADEERN CC(=O)C=C(C)NCc1ccccn1 197959220 574046887 /nfs/dbraw/zinc/04/68/87/574046887.db2.gz UPSXOFRWGCACKG-CLFYSBASSA-N 0 0 190.246 1.664 10 30 ADEERN FC(F)C[C@@H]1CO1 113220211 574046900 /nfs/dbraw/zinc/04/69/00/574046900.db2.gz OGCQSACSIMYBNG-GSVOUGTGSA-N 0 0 108.087 1.040 10 30 ADEERN CC1=CC(=O)[C@@H](C)[C@@H](C)C1=O 112963557 574045205 /nfs/dbraw/zinc/04/52/05/574045205.db2.gz MOHLDGNSKDPSMV-NKWVEPMBSA-N 0 0 152.193 1.357 10 30 ADEERN C=CC[Si](C)(C)C#CC=O 197950791 574047084 /nfs/dbraw/zinc/04/70/84/574047084.db2.gz 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/nfs/dbraw/zinc/04/60/69/574046069.db2.gz CDYASQVVGJAAIH-LURJTMIESA-N 0 0 191.202 1.048 10 30 ADEERN CN(CCC1CCC1)CC(=O)CC#N 259299679 574046096 /nfs/dbraw/zinc/04/60/96/574046096.db2.gz UEAFTADTAASAAO-UHFFFAOYSA-N 0 0 194.278 1.591 10 30 ADEERN C=CCN(CC)C(=O)c1c[nH]nc1C 113125808 574046184 /nfs/dbraw/zinc/04/61/84/574046184.db2.gz DIOGNYTZISYSSW-UHFFFAOYSA-N 0 0 193.250 1.366 10 30 ADEERN C#CCCNc1ncnc2ncccc12 308833434 574046375 /nfs/dbraw/zinc/04/63/75/574046375.db2.gz KICQWRNURSWPDG-UHFFFAOYSA-N 0 0 198.229 1.460 10 30 ADEERN COc1cc([C@H](C#N)OC)ccc1O 113082662 574046441 /nfs/dbraw/zinc/04/64/41/574046441.db2.gz RLYQFATZTXRZOL-JTQLQIEISA-N 0 0 193.202 1.612 10 30 ADEERN SCc1ncco1 113176268 574046573 /nfs/dbraw/zinc/04/65/73/574046573.db2.gz SSCIZSUJFHRFAF-UHFFFAOYSA-N 0 0 115.157 1.104 10 30 ADEERN COc1cc([C@@H](C#N)OC)ccc1O 113082664 574046601 /nfs/dbraw/zinc/04/66/01/574046601.db2.gz RLYQFATZTXRZOL-SNVBAGLBSA-N 0 0 193.202 1.612 10 30 ADEERN C=C[Si](C)(C)C#C[C@H](C)O 197950978 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/nfs/dbraw/zinc/46/89/24/582468924.db2.gz LJIXFWGLCZTVAV-UHFFFAOYSA-N 0 0 171.269 1.463 10 30 ADEERN COc1cccc2c1NC(=O)[C@H]2S 757163203 582468938 /nfs/dbraw/zinc/46/89/38/582468938.db2.gz LVWQEKNZGAFKBJ-QMMMGPOBSA-N 0 0 195.243 1.618 10 30 ADEERN S[C@H]1C[C@@H]2OCCC[C@H]12 757165596 582468942 /nfs/dbraw/zinc/46/89/42/582468942.db2.gz MLBBRNJEBVDJNG-ACZMJKKPSA-N 0 0 144.239 1.484 10 30 ADEERN S[C@@H]1C[C@@H]2OCCC[C@H]21 757165598 582468945 /nfs/dbraw/zinc/46/89/45/582468945.db2.gz MLBBRNJEBVDJNG-DSYKOEDSSA-N 0 0 144.239 1.484 10 30 ADEERN S[C@@H]1C[C@@H]2OCCC[C@@H]21 757165601 582468974 /nfs/dbraw/zinc/46/89/74/582468974.db2.gz MLBBRNJEBVDJNG-LYFYHCNISA-N 0 0 144.239 1.484 10 30 ADEERN CO[C@@]12CCC[C@]1(CS)CCO2 757162950 582468978 /nfs/dbraw/zinc/46/89/78/582468978.db2.gz JWNRLGQGZIBZFH-RKDXNWHRSA-N 0 0 188.292 1.850 10 30 ADEERN SCc1c[nH]c2ncccc12 757165582 582468987 /nfs/dbraw/zinc/46/89/87/582468987.db2.gz MKHQABWQIZOREA-UHFFFAOYSA-N 0 0 164.233 1.993 10 30 ADEERN C[C@H](S)C1CCS(=O)(=O)CC1 757164316 582468990 /nfs/dbraw/zinc/46/89/90/582468990.db2.gz ZXCTYDMMRWWQBC-LURJTMIESA-N 0 0 194.321 1.130 10 30 ADEERN Cn1ccc(CS)c1 757164457 582468994 /nfs/dbraw/zinc/46/89/94/582468994.db2.gz GQQLETXAKAXYEL-UHFFFAOYSA-N 0 0 127.212 1.455 10 30 ADEERN S[C@H]1C[C@@H]2OCC[C@H]12 757164349 582469007 /nfs/dbraw/zinc/46/90/07/582469007.db2.gz FMXSSFMIEPNWCU-ZLUOBGJFSA-N 0 0 130.212 1.094 10 30 ADEERN CCn1ccc(CS)c1 757164043 582469008 /nfs/dbraw/zinc/46/90/08/582469008.db2.gz XQWCCYGMCSMRKI-UHFFFAOYSA-N 0 0 141.239 1.938 10 30 ADEERN COc1ncc(CS)s1 757164754 582469015 /nfs/dbraw/zinc/46/90/15/582469015.db2.gz IOIOELKLDYZMEL-UHFFFAOYSA-N 0 0 161.251 1.582 10 30 ADEERN COc1ccc2c(c1)[C@@H](S)C(=O)N2 757164293 582469039 /nfs/dbraw/zinc/46/90/39/582469039.db2.gz ZKDGWEAFOOJVNZ-MRVPVSSYSA-N 0 0 195.243 1.618 10 30 ADEERN COc1cc(CS)sn1 757164761 582469105 /nfs/dbraw/zinc/46/91/05/582469105.db2.gz IRRRLOBONWXPKU-UHFFFAOYSA-N 0 0 161.251 1.582 10 30 ADEERN S[C@@H]1C[C@H]2OCCC[C@H]12 757165603 582469107 /nfs/dbraw/zinc/46/91/07/582469107.db2.gz MLBBRNJEBVDJNG-RRKCRQDMSA-N 0 0 144.239 1.484 10 30 ADEERN CNC(=O)c1ccc(CS)cc1 757164987 582469149 /nfs/dbraw/zinc/46/91/49/582469149.db2.gz KEOUAHUQORUKEE-UHFFFAOYSA-N 0 0 181.260 1.476 10 30 ADEERN CC(C)c1nn(C)cc1CS 757164314 582469155 /nfs/dbraw/zinc/46/91/55/582469155.db2.gz ZRIGFEXQICXPES-UHFFFAOYSA-N 0 0 170.281 1.973 10 30 ADEERN COC(=O)c1occc1CS 757163925 582469158 /nfs/dbraw/zinc/46/91/58/582469158.db2.gz UVWHJOCVBQYLJC-UHFFFAOYSA-N 0 0 172.205 1.496 10 30 ADEERN CC(C)[C@@H](S)Cn1cccn1 757164207 582469170 /nfs/dbraw/zinc/46/91/70/582469170.db2.gz YJPKKOFYYFMUDT-QMMMGPOBSA-N 0 0 170.281 1.838 10 30 ADEERN C[C@@H](S)C1CCS(=O)(=O)CC1 757164318 582469182 /nfs/dbraw/zinc/46/91/82/582469182.db2.gz ZXCTYDMMRWWQBC-ZCFIWIBFSA-N 0 0 194.321 1.130 10 30 ADEERN SCc1cnsc1 757164005 582469189 /nfs/dbraw/zinc/46/91/89/582469189.db2.gz XDWJOKBDGLDLBT-UHFFFAOYSA-N 0 0 131.225 1.573 10 30 ADEERN S[C@@H]1CCOC12CCOCC2 757167084 582469317 /nfs/dbraw/zinc/46/93/17/582469317.db2.gz ZQOADTYTHYEQFI-SSDOTTSWSA-N 0 0 174.265 1.254 10 30 ADEERN C[C@@H](S)C1CSC1 757165459 582469359 /nfs/dbraw/zinc/46/93/59/582469359.db2.gz LCPHCXQOUWKNDO-SCSAIBSYSA-N 0 0 134.269 1.668 10 30 ADEERN Cc1c(CS)cc(C#N)n1C 757166134 582469421 /nfs/dbraw/zinc/46/94/21/582469421.db2.gz QPNYKCKIZFBLQL-UHFFFAOYSA-N 0 0 166.249 1.635 10 30 ADEERN CSC1(CS)CC1 757165732 582469481 /nfs/dbraw/zinc/46/94/81/582469481.db2.gz NUENUVIWDRIRMM-UHFFFAOYSA-N 0 0 134.269 1.812 10 30 ADEERN S[C@H]1CCC[C@@]23C[C@@H](CO2)[C@@H]13 757166416 582469482 /nfs/dbraw/zinc/46/94/82/582469482.db2.gz VDGDKOJYSXXMRW-JBDRJPRFSA-N 0 0 170.277 1.874 10 30 ADEERN C[C@H](S)C1CSC1 757165450 582469485 /nfs/dbraw/zinc/46/94/85/582469485.db2.gz LCPHCXQOUWKNDO-BYPYZUCNSA-N 0 0 134.269 1.668 10 30 ADEERN S[C@H]1CCC[C@@]23C[C@@H](CO2)[C@H]13 757166431 582469506 /nfs/dbraw/zinc/46/95/06/582469506.db2.gz VDGDKOJYSXXMRW-MAUMQABQSA-N 0 0 170.277 1.874 10 30 ADEERN S[C@@H]1CCC[C@@]23C[C@@H](CO2)[C@H]13 757166423 582469548 /nfs/dbraw/zinc/46/95/48/582469548.db2.gz VDGDKOJYSXXMRW-KDXUFGMBSA-N 0 0 170.277 1.874 10 30 ADEERN S[C@H]1CCOC12CCOCC2 757167087 582469552 /nfs/dbraw/zinc/46/95/52/582469552.db2.gz ZQOADTYTHYEQFI-ZETCQYMHSA-N 0 0 174.265 1.254 10 30 ADEERN S[C@@H]1CCC[C@@]23C[C@@H](CO2)[C@@H]13 757166427 582469751 /nfs/dbraw/zinc/46/97/51/582469751.db2.gz VDGDKOJYSXXMRW-KZVJFYERSA-N 0 0 170.277 1.874 10 30 ADEERN Cn1cc(CS)cc1C#N 757165803 582469768 /nfs/dbraw/zinc/46/97/68/582469768.db2.gz PQUVYMQAUSRTBR-UHFFFAOYSA-N 0 0 152.222 1.327 10 30 ADEERN C=CC(C)(C)NC(=O)c1nccs1 891268063 582476212 /nfs/dbraw/zinc/47/62/12/582476212.db2.gz JOMLCWUXRSPQAN-UHFFFAOYSA-N 0 0 196.275 1.838 10 30 ADEERN C=CC[C@@H](C)OC(=O)CCOCC 860903980 582470592 /nfs/dbraw/zinc/47/05/92/582470592.db2.gz KAJQUWKJJWLLOY-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN CCCCc1c[nH]c(N)c1C#N 757171520 582470798 /nfs/dbraw/zinc/47/07/98/582470798.db2.gz RWBKXYUCXQLXSA-UHFFFAOYSA-N 0 0 163.224 1.811 10 30 ADEERN C#CC(=O)N[C@@H]1CC=CC[C@H]1C 890769713 582470819 /nfs/dbraw/zinc/47/08/19/582470819.db2.gz GVBFHXITOICFGL-RKDXNWHRSA-N 0 0 163.220 1.091 10 30 ADEERN C=CC[C@H](C)OC(=O)CCOCC 860903981 582470826 /nfs/dbraw/zinc/47/08/26/582470826.db2.gz KAJQUWKJJWLLOY-VIFPVBQESA-N 0 0 186.251 1.921 10 30 ADEERN C[C@H]1CCC(=O)C[C@H]1C#N 140545784 582471024 /nfs/dbraw/zinc/47/10/24/582471024.db2.gz BABVSOGCUQNIOQ-BQBZGAKWSA-N 0 0 137.182 1.515 10 30 ADEERN C=CCN(C)C(=O)N1CCCC1 127613338 582471241 /nfs/dbraw/zinc/47/12/41/582471241.db2.gz DJAXHNMJJOFGPS-UHFFFAOYSA-N 0 0 168.240 1.320 10 30 ADEERN C=CC[C@H](C)OC(=O)c1cnccn1 860906554 582471254 /nfs/dbraw/zinc/47/12/54/582471254.db2.gz MCHSBRPWQCQQPX-QMMMGPOBSA-N 0 0 192.218 1.598 10 30 ADEERN C=CC[C@@H](C)OC(=O)COCC 860906892 582471442 /nfs/dbraw/zinc/47/14/42/582471442.db2.gz ABOVTVSNFFFLJB-MRVPVSSYSA-N 0 0 172.224 1.531 10 30 ADEERN C=CC[C@H](C)OC(=O)COCC 860906900 582471535 /nfs/dbraw/zinc/47/15/35/582471535.db2.gz ABOVTVSNFFFLJB-QMMMGPOBSA-N 0 0 172.224 1.531 10 30 ADEERN C=CC[C@@H](C)OC(=O)c1cnccn1 860906550 582471637 /nfs/dbraw/zinc/47/16/37/582471637.db2.gz MCHSBRPWQCQQPX-MRVPVSSYSA-N 0 0 192.218 1.598 10 30 ADEERN Cc1cccc(-n2cc(C#N)c(C)n2)n1 757192023 582471841 /nfs/dbraw/zinc/47/18/41/582471841.db2.gz SHSJDSWIIUYKHO-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN Cc1nn(C(C)(C)C)cc1C#N 757191424 582472053 /nfs/dbraw/zinc/47/20/53/582472053.db2.gz OVFMYKXPNXISFA-UHFFFAOYSA-N 0 0 163.224 1.818 10 30 ADEERN C=C[C@@H](C)NC(=O)C1(F)CC1 843564109 582472557 /nfs/dbraw/zinc/47/25/57/582472557.db2.gz ABMJDWNAKBFQLU-ZCFIWIBFSA-N 0 0 157.188 1.179 10 30 ADEERN C=C[C@H](C)NC(=O)C1(F)CC1 843564108 582472574 /nfs/dbraw/zinc/47/25/74/582472574.db2.gz ABMJDWNAKBFQLU-LURJTMIESA-N 0 0 157.188 1.179 10 30 ADEERN C#CCONC(=O)CC1(C)CCCC1 812781971 582472873 /nfs/dbraw/zinc/47/28/73/582472873.db2.gz KZHARXSMSNKBAT-UHFFFAOYSA-N 0 0 195.262 1.638 10 30 ADEERN C=CCCCN(CC)C(=O)C#CC 890812136 582473274 /nfs/dbraw/zinc/47/32/74/582473274.db2.gz FVSTUTBHKUQQPA-UHFFFAOYSA-N 0 0 179.263 1.824 10 30 ADEERN C=CCCCN(CC)C(=O)[C@H](C)C#N 890812730 582473319 /nfs/dbraw/zinc/47/33/19/582473319.db2.gz BOXUVWWKKGIUBL-SNVBAGLBSA-N 0 0 194.278 1.961 10 30 ADEERN C=CCCCN(CC)C(=O)[C@H](C)O 890811723 582473334 /nfs/dbraw/zinc/47/33/34/582473334.db2.gz MGWWGSVQCKLLKI-VIFPVBQESA-N 0 0 185.267 1.182 10 30 ADEERN C=CCCCN(CC)C(=O)[C@H](O)C=C 890813226 582473348 /nfs/dbraw/zinc/47/33/48/582473348.db2.gz XDGJZOYPJHEOGV-SNVBAGLBSA-N 0 0 197.278 1.348 10 30 ADEERN C=CCCCN(CC)C(=O)[C@@H](C)O 890811722 582473351 /nfs/dbraw/zinc/47/33/51/582473351.db2.gz MGWWGSVQCKLLKI-SECBINFHSA-N 0 0 185.267 1.182 10 30 ADEERN C=CCCCN(CC)C(=O)CC#N 890812156 582473371 /nfs/dbraw/zinc/47/33/71/582473371.db2.gz GFYOTNJVQRITSP-UHFFFAOYSA-N 0 0 180.251 1.715 10 30 ADEERN C=CCCCN(CC)C(=O)[C@@H](C)C#N 890812728 582473374 /nfs/dbraw/zinc/47/33/74/582473374.db2.gz BOXUVWWKKGIUBL-JTQLQIEISA-N 0 0 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/nfs/dbraw/zinc/52/41/55/582524155.db2.gz GUUIHRKHCJVLQC-UHFFFAOYSA-N 0 0 189.140 1.707 10 30 ADEERN CCCCOCCn1ccnc1C#N 87343174 582524212 /nfs/dbraw/zinc/52/42/12/582524212.db2.gz RXCLVBFFGCTDMH-UHFFFAOYSA-N 0 0 193.250 1.571 10 30 ADEERN N#Cc1nccn1C[C@H]1CCCCO1 87343142 582524395 /nfs/dbraw/zinc/52/43/95/582524395.db2.gz DNCDQCKEVHMERH-SECBINFHSA-N 0 0 191.234 1.324 10 30 ADEERN C#CC(C)(C)NC(=O)OCCF 142482333 582524507 /nfs/dbraw/zinc/52/45/07/582524507.db2.gz HXMWGFWKBKVQSD-UHFFFAOYSA-N 0 0 173.187 1.094 10 30 ADEERN C=C(C)C[C@H](CO)Nc1nccs1 895173237 582524621 /nfs/dbraw/zinc/52/46/21/582524621.db2.gz XGORNRZVNDZYMZ-MRVPVSSYSA-N 0 0 198.291 1.882 10 30 ADEERN C=C(C)C[C@@H](CO)Nc1nccs1 895173238 582524704 /nfs/dbraw/zinc/52/47/04/582524704.db2.gz XGORNRZVNDZYMZ-QMMMGPOBSA-N 0 0 198.291 1.882 10 30 ADEERN C#CC(C)(C)[N@@H+](C)CCC(=O)OCC 794574153 582525126 /nfs/dbraw/zinc/52/51/26/582525126.db2.gz ACRRPRLPJCZHKY-UHFFFAOYSA-N 0 0 197.278 1.283 10 30 ADEERN C#CC(C)(C)N(C)Cc1cncn1C 794578572 582525188 /nfs/dbraw/zinc/52/51/88/582525188.db2.gz AAPZVEBKHXPZLR-UHFFFAOYSA-N 0 0 191.278 1.264 10 30 ADEERN C#CC[C@H]1CCN(c2nccs2)C1 895191922 582525357 /nfs/dbraw/zinc/52/53/57/582525357.db2.gz VEYKWKATHSAMNL-VIFPVBQESA-N 0 0 192.287 1.993 10 30 ADEERN C#CC[C@@H]1CCN(c2nccs2)C1 895191920 582525425 /nfs/dbraw/zinc/52/54/25/582525425.db2.gz VEYKWKATHSAMNL-SECBINFHSA-N 0 0 192.287 1.993 10 30 ADEERN C=CCNN=Cc1ccc(F)nc1C 794993813 582525825 /nfs/dbraw/zinc/52/58/25/582525825.db2.gz IODOSQXUXOZDAM-UHFFFAOYSA-N 0 0 193.225 1.639 10 30 ADEERN Cc1ncoc1CN1CC(CC#N)C1 895253965 582525871 /nfs/dbraw/zinc/52/58/71/582525871.db2.gz MTXIHNFNGBYYHG-UHFFFAOYSA-N 0 0 191.234 1.329 10 30 ADEERN Cc1coc(CN2CC(CC#N)C2)c1 895253788 582526031 /nfs/dbraw/zinc/52/60/31/582526031.db2.gz JYCOUYFZTBIHDO-UHFFFAOYSA-N 0 0 190.246 1.934 10 30 ADEERN C[C@H](CC#N)C(=O)N(C)CCCF 895304408 582526481 /nfs/dbraw/zinc/52/64/81/582526481.db2.gz IPMBPCQSGYJZMK-MRVPVSSYSA-N 0 0 186.230 1.354 10 30 ADEERN CN(CCCF)C(=O)CC1(C#N)CC1 895302949 582526746 /nfs/dbraw/zinc/52/67/46/582526746.db2.gz XMXXVJOQXKDOOU-UHFFFAOYSA-N 0 0 198.241 1.498 10 30 ADEERN C[C@@H](CC#N)C(=O)N(C)CCCF 895304413 582526824 /nfs/dbraw/zinc/52/68/24/582526824.db2.gz IPMBPCQSGYJZMK-QMMMGPOBSA-N 0 0 186.230 1.354 10 30 ADEERN C=CCCC(=O)N1CCN(C)C[C@H]1C 335890890 582527142 /nfs/dbraw/zinc/52/71/42/582527142.db2.gz AJOKWZKLXSIPJA-SNVBAGLBSA-N 0 0 196.294 1.115 10 30 ADEERN C=CCCC(=O)N1CCN(C)C[C@@H]1C 335890889 582527414 /nfs/dbraw/zinc/52/74/14/582527414.db2.gz AJOKWZKLXSIPJA-JTQLQIEISA-N 0 0 196.294 1.115 10 30 ADEERN C#Cc1ccc(C(=O)N2CCCC2)cc1 895439553 582528516 /nfs/dbraw/zinc/52/85/16/582528516.db2.gz HARXGENIKVLSEZ-UHFFFAOYSA-N 0 0 199.253 1.904 10 30 ADEERN C=C[C@H](C)ONC(=O)NC(C)(C)C=C 895578903 582528889 /nfs/dbraw/zinc/52/88/89/582528889.db2.gz ULSYASSQVRWVIO-QMMMGPOBSA-N 0 0 198.266 1.756 10 30 ADEERN C=CC(C)(C)NC(=O)NOCC(=C)C 895579523 582529135 /nfs/dbraw/zinc/52/91/35/582529135.db2.gz XSKSWVFVSQDPKS-UHFFFAOYSA-N 0 0 198.266 1.758 10 30 ADEERN C=C(C)C[C@@H](NC(C)C)C(=O)OCC 895597035 582529312 /nfs/dbraw/zinc/52/93/12/582529312.db2.gz CMUSBDBVUKUGHB-SNVBAGLBSA-N 0 0 199.294 1.882 10 30 ADEERN C=C[C@@H](C)ONC(=O)NC(C)(C)C=C 895578902 582529325 /nfs/dbraw/zinc/52/93/25/582529325.db2.gz ULSYASSQVRWVIO-MRVPVSSYSA-N 0 0 198.266 1.756 10 30 ADEERN C=C(C)C[C@H](NC(C)C)C(=O)OCC 895597034 582529381 /nfs/dbraw/zinc/52/93/81/582529381.db2.gz CMUSBDBVUKUGHB-JTQLQIEISA-N 0 0 199.294 1.882 10 30 ADEERN C=C(C)C[C@@H](CO)NCc1ccon1 895712645 582530102 /nfs/dbraw/zinc/53/01/02/582530102.db2.gz BZEGNOZPYSGGFP-JTQLQIEISA-N 0 0 196.250 1.091 10 30 ADEERN C=C(C)C[C@H](CO)NCc1ccon1 895712646 582530111 /nfs/dbraw/zinc/53/01/11/582530111.db2.gz BZEGNOZPYSGGFP-SNVBAGLBSA-N 0 0 196.250 1.091 10 30 ADEERN C=CC(C)(C)NC(=O)N[C@H]1C=CCC1 895718298 582530130 /nfs/dbraw/zinc/53/01/30/582530130.db2.gz MJZCIMUDVUEAHX-VIFPVBQESA-N 0 0 194.278 1.969 10 30 ADEERN Cn1ccnc1C=NNC1CCCC1 727651699 582530367 /nfs/dbraw/zinc/53/03/67/582530367.db2.gz MESUAENAHJWQEX-UHFFFAOYSA-N 0 0 192.266 1.286 10 30 ADEERN C=CC(C)(C)NC(=O)N[C@@H]1C=CCC1 895718297 582530541 /nfs/dbraw/zinc/53/05/41/582530541.db2.gz MJZCIMUDVUEAHX-SECBINFHSA-N 0 0 194.278 1.969 10 30 ADEERN C[C@@H]1C[C@H]1/N=C\c1cccc(O)c1O 727685743 582531022 /nfs/dbraw/zinc/53/10/22/582531022.db2.gz YUXDDXHNTWJWLE-YPLJRPJBSA-N 0 0 191.230 1.925 10 30 ADEERN C[C@@H]1C[C@H]1/N=C/c1cccc(O)c1O 727685741 582531059 /nfs/dbraw/zinc/53/10/59/582531059.db2.gz YUXDDXHNTWJWLE-OWTLPEFRSA-N 0 0 191.230 1.925 10 30 ADEERN C=CC[C@H](C)C(C)=NN1CCOCC1 727776683 582531948 /nfs/dbraw/zinc/53/19/48/582531948.db2.gz FGBWFQQZYFMWMG-JTQLQIEISA-N 0 0 196.294 1.907 10 30 ADEERN CC(=O)OCc1ccc(C#N)c(F)c1 147941110 582533383 /nfs/dbraw/zinc/53/33/83/582533383.db2.gz MTQADTOAGKCOKW-UHFFFAOYSA-N 0 0 193.177 1.760 10 30 ADEERN C#Cc1ccc(C(=O)N[C@@H]2C[C@H]2C)cc1 896131903 582532161 /nfs/dbraw/zinc/53/21/61/582532161.db2.gz CSPACBFLAUJAKE-BXKDBHETSA-N 0 0 199.253 1.806 10 30 ADEERN C#CCCc1noc(COC2CC2)n1 896079339 582532173 /nfs/dbraw/zinc/53/21/73/582532173.db2.gz CXUQRJGKPIAJKJ-UHFFFAOYSA-N 0 0 192.218 1.314 10 30 ADEERN C=CC[C@@H](C)C(C)=NN1CCOCC1 727776757 582532761 /nfs/dbraw/zinc/53/27/61/582532761.db2.gz FGBWFQQZYFMWMG-SNVBAGLBSA-N 0 0 196.294 1.907 10 30 ADEERN C#CC[C@H](OC(C)=O)c1ccccn1 727776171 582532838 /nfs/dbraw/zinc/53/28/38/582532838.db2.gz VIRZDHLVNKAAQH-NSHDSACASA-N 0 0 189.214 1.709 10 30 ADEERN C=CC[C@H](C)NC(=O)[C@H]1C[C@H](C)CO1 896415267 582533023 /nfs/dbraw/zinc/53/30/23/582533023.db2.gz ZUNZPHVHSYBTDM-LPEHRKFASA-N 0 0 197.278 1.492 10 30 ADEERN C=CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)CO1 896415266 582533122 /nfs/dbraw/zinc/53/31/22/582533122.db2.gz ZUNZPHVHSYBTDM-KXUCPTDWSA-N 0 0 197.278 1.492 10 30 ADEERN N#CCCCOC(=O)[C@H]1CCCOC1 727905918 582533132 /nfs/dbraw/zinc/53/31/32/582533132.db2.gz BPDONMSPPGHEJR-VIFPVBQESA-N 0 0 197.234 1.260 10 30 ADEERN N#C[C@H]1CCCN(CC2(F)CC2)C1 896502798 582533149 /nfs/dbraw/zinc/53/31/49/582533149.db2.gz HSCKQQFPFOYIMS-SECBINFHSA-N 0 0 182.242 1.724 10 30 ADEERN C=CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)CO1 896415268 582533321 /nfs/dbraw/zinc/53/33/21/582533321.db2.gz ZUNZPHVHSYBTDM-UTLUCORTSA-N 0 0 197.278 1.492 10 30 ADEERN C=CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)CO1 896415265 582533338 /nfs/dbraw/zinc/53/33/38/582533338.db2.gz ZUNZPHVHSYBTDM-GUBZILKMSA-N 0 0 197.278 1.492 10 30 ADEERN N#CCCCOC(=O)[C@@H]1CCCOC1 727905917 582533350 /nfs/dbraw/zinc/53/33/50/582533350.db2.gz BPDONMSPPGHEJR-SECBINFHSA-N 0 0 197.234 1.260 10 30 ADEERN N#C[C@@H]1CCCN(CC2(F)CC2)C1 896502799 582533430 /nfs/dbraw/zinc/53/34/30/582533430.db2.gz HSCKQQFPFOYIMS-VIFPVBQESA-N 0 0 182.242 1.724 10 30 ADEERN C=CCCc1noc(COC2CC2)n1 896387458 582533534 /nfs/dbraw/zinc/53/35/34/582533534.db2.gz YJDCBOKTCBLICE-UHFFFAOYSA-N 0 0 194.234 1.867 10 30 ADEERN C[C@@H](C(=O)N[C@H](C#N)C1CC1)C1CC1 148024777 582533781 /nfs/dbraw/zinc/53/37/81/582533781.db2.gz HLRVEUNNSKDAJM-GMSGAONNSA-N 0 0 192.262 1.451 10 30 ADEERN C=CCNC(=O)/C=C(\C)CC 148009474 582533824 /nfs/dbraw/zinc/53/38/24/582533824.db2.gz GHYAKNNMWSZEPL-BQYQJAHWSA-N 0 0 153.225 1.645 10 30 ADEERN C[C@@H](C#N)CNC(=O)C1(C2CC2)CC1 896743070 582533827 /nfs/dbraw/zinc/53/38/27/582533827.db2.gz RDIVXHABEYPDCU-QMMMGPOBSA-N 0 0 192.262 1.452 10 30 ADEERN C[C@H](C(=O)N[C@@H](C#N)C1CC1)C1CC1 148024123 582533934 /nfs/dbraw/zinc/53/39/34/582533934.db2.gz HLRVEUNNSKDAJM-XVKPBYJWSA-N 0 0 192.262 1.451 10 30 ADEERN C[C@@H](C(=O)N[C@@H](C#N)C1CC1)C1CC1 148024335 582533982 /nfs/dbraw/zinc/53/39/82/582533982.db2.gz HLRVEUNNSKDAJM-XCBNKYQSSA-N 0 0 192.262 1.451 10 30 ADEERN C[C@H](C#N)CNC(=O)C1(C2CC2)CC1 896743069 582534059 /nfs/dbraw/zinc/53/40/59/582534059.db2.gz RDIVXHABEYPDCU-MRVPVSSYSA-N 0 0 192.262 1.452 10 30 ADEERN C#CCCNC(=O)[C@H](C)C1CC1 147982348 582534140 /nfs/dbraw/zinc/53/41/40/582534140.db2.gz GMVPOWLAANTORR-MRVPVSSYSA-N 0 0 165.236 1.172 10 30 ADEERN C[C@H](C(=O)N[C@H](C#N)C1CC1)C1CC1 148024556 582534151 /nfs/dbraw/zinc/53/41/51/582534151.db2.gz HLRVEUNNSKDAJM-OIBJUYFYSA-N 0 0 192.262 1.451 10 30 ADEERN C#CCCCOC(=O)[C@@H]1CCCOC1 727954640 582534561 /nfs/dbraw/zinc/53/45/61/582534561.db2.gz CARUIZBDWHMEHV-SNVBAGLBSA-N 0 0 196.246 1.370 10 30 ADEERN CON=C1CCCC2=C1CCC(=O)N2 788016967 582534864 /nfs/dbraw/zinc/53/48/64/582534864.db2.gz ZIJGQQBZDJYQEA-UHFFFAOYSA-N 0 0 194.234 1.337 10 30 ADEERN C#CCCCOC(=O)[C@H]1CCCOC1 727954639 582535131 /nfs/dbraw/zinc/53/51/31/582535131.db2.gz CARUIZBDWHMEHV-JTQLQIEISA-N 0 0 196.246 1.370 10 30 ADEERN C=C1CC(c2noc(CCOC)n2)C1 896883310 582535858 /nfs/dbraw/zinc/53/58/58/582535858.db2.gz BPIHIJJJQRMSAW-UHFFFAOYSA-N 0 0 194.234 1.692 10 30 ADEERN C=C1CC(C)(c2noc(COC)n2)C1 896909483 582536750 /nfs/dbraw/zinc/53/67/50/582536750.db2.gz AXRAKKYJPBOUKV-UHFFFAOYSA-N 0 0 194.234 1.824 10 30 ADEERN C#C[C@@H](C)OC(=O)CC(C)C 202859766 582537030 /nfs/dbraw/zinc/53/70/30/582537030.db2.gz CHIKWKWAEQXFCZ-MRVPVSSYSA-N 0 0 154.209 1.597 10 30 ADEERN C#CCOC(=O)C(C)(C)CC 201451488 582537033 /nfs/dbraw/zinc/53/70/33/582537033.db2.gz GMRAXGOPACJWHK-UHFFFAOYSA-N 0 0 154.209 1.599 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)N(C)C 201445836 582537043 /nfs/dbraw/zinc/53/70/43/582537043.db2.gz UWDMUNSLVCOPAS-MRVPVSSYSA-N 0 0 155.241 1.677 10 30 ADEERN C#CCOC(=O)Cc1cccc(O)c1 728335696 582537792 /nfs/dbraw/zinc/53/77/92/582537792.db2.gz QMVXCEYTNDFHPO-UHFFFAOYSA-N 0 0 190.198 1.111 10 30 ADEERN N#C[C@H](OC(=O)c1cocn1)C1CC1 751177992 582538296 /nfs/dbraw/zinc/53/82/96/582538296.db2.gz ZAANLJXOVLUSBN-QMMMGPOBSA-N 0 0 192.174 1.134 10 30 ADEERN C=Cn1cc(CN(C)CC#CC)cn1 897166971 582538770 /nfs/dbraw/zinc/53/87/70/582538770.db2.gz FVGUNGHQPIZRKJ-UHFFFAOYSA-N 0 0 189.262 1.439 10 30 ADEERN CC#CCN(C)CC1(F)CC1 897167284 582538777 /nfs/dbraw/zinc/53/87/77/582538777.db2.gz JGAZFPSVVUSCMA-UHFFFAOYSA-N 0 0 155.216 1.444 10 30 ADEERN C#Cc1cccc(N(C)CCOC)c1 728574214 582539185 /nfs/dbraw/zinc/53/91/85/582539185.db2.gz GPUCPFTXOHBIPM-UHFFFAOYSA-N 0 0 189.258 1.751 10 30 ADEERN C[C@@H](C#N)OC(=O)C1CCC(=O)CC1 751678316 582539571 /nfs/dbraw/zinc/53/95/71/582539571.db2.gz ABVZZLNEOJVPLD-ZETCQYMHSA-N 0 0 195.218 1.201 10 30 ADEERN C[C@H](C#N)OC(=O)C1CCC(=O)CC1 751678310 582539656 /nfs/dbraw/zinc/53/96/56/582539656.db2.gz ABVZZLNEOJVPLD-SSDOTTSWSA-N 0 0 195.218 1.201 10 30 ADEERN CC#CCOC(=O)[C@@H]1CCO[C@H]1CC 797211983 582539668 /nfs/dbraw/zinc/53/96/68/582539668.db2.gz MONQZUBNHPJHRN-ZJUUUORDSA-N 0 0 196.246 1.368 10 30 ADEERN C=CCOCCOC(=O)/C=C/C=C\C 797311181 582539673 /nfs/dbraw/zinc/53/96/73/582539673.db2.gz GGHRHGIGDXSULE-AIJKMKQJSA-N 0 0 196.246 1.865 10 30 ADEERN C=CCOCCOC(=O)/C=C/C=C/C 797311182 582540032 /nfs/dbraw/zinc/54/00/32/582540032.db2.gz GGHRHGIGDXSULE-TWTPFVCWSA-N 0 0 196.246 1.865 10 30 ADEERN C=CCOCCOC(=O)[C@@H]1CC1(C)C 797323959 582540237 /nfs/dbraw/zinc/54/02/37/582540237.db2.gz RYEWWCCFCIHPIQ-VIFPVBQESA-N 0 0 198.262 1.778 10 30 ADEERN C#C[C@@H](C)OC(=O)CC(C)(C)C 144760121 582541053 /nfs/dbraw/zinc/54/10/53/582541053.db2.gz NLEKQOCCDAIPKH-MRVPVSSYSA-N 0 0 168.236 1.988 10 30 ADEERN C#C[C@H](C)OC(=O)CC(C)(C)C 144760325 582541068 /nfs/dbraw/zinc/54/10/68/582541068.db2.gz NLEKQOCCDAIPKH-QMMMGPOBSA-N 0 0 168.236 1.988 10 30 ADEERN C#C[C@H](CC)OC(=O)/C(C)=C\C 144906836 582541595 /nfs/dbraw/zinc/54/15/95/582541595.db2.gz VXZRSORJKMHMKV-BZJXQOFCSA-N 0 0 166.220 1.908 10 30 ADEERN C=CCOC(=O)c1ccc(C#N)nc1 144920974 582541737 /nfs/dbraw/zinc/54/17/37/582541737.db2.gz UCRZMWYUUPNNJL-UHFFFAOYSA-N 0 0 188.186 1.296 10 30 ADEERN CN(CC#N)C(=O)/C=C\C(C)(C)C 206670751 582541832 /nfs/dbraw/zinc/54/18/32/582541832.db2.gz MTFQWZJCGRMWKD-WAYWQWQTSA-N 0 0 180.251 1.571 10 30 ADEERN C=C(C)CONC(=O)OCC 145603992 582542136 /nfs/dbraw/zinc/54/21/36/582542136.db2.gz BWIRKDYPGYLKLU-UHFFFAOYSA-N 0 0 159.185 1.240 10 30 ADEERN N#Cc1ccncc1NCC1COC1 527531565 582542206 /nfs/dbraw/zinc/54/22/06/582542206.db2.gz DJXOOHMQYVOZHB-UHFFFAOYSA-N 0 0 189.218 1.012 10 30 ADEERN C#C[C@@H]1CCCCN1c1ncccn1 897360077 582542537 /nfs/dbraw/zinc/54/25/37/582542537.db2.gz VQYNWFCKEUBNTN-SNVBAGLBSA-N 0 0 187.246 1.469 10 30 ADEERN C#C[C@@H]1CCCCN1c1ncc(C)o1 897360330 582542559 /nfs/dbraw/zinc/54/25/59/582542559.db2.gz CZYILTPRTHWBKF-SNVBAGLBSA-N 0 0 190.246 1.975 10 30 ADEERN C#C[C@@H]1CCCCN1c1nnc(C)o1 897360821 582542579 /nfs/dbraw/zinc/54/25/79/582542579.db2.gz RBKVKMQQUGQZGJ-SECBINFHSA-N 0 0 191.234 1.370 10 30 ADEERN C#C[C@H]1CCCCN1c1ncccn1 897360076 582542605 /nfs/dbraw/zinc/54/26/05/582542605.db2.gz VQYNWFCKEUBNTN-JTQLQIEISA-N 0 0 187.246 1.469 10 30 ADEERN C#C[C@@H]1CCCCN1c1cccnn1 897360551 582542757 /nfs/dbraw/zinc/54/27/57/582542757.db2.gz JSVUNESDRYSTQZ-SNVBAGLBSA-N 0 0 187.246 1.469 10 30 ADEERN C#C[C@H]1CCCCN1c1cnccn1 897359888 582542764 /nfs/dbraw/zinc/54/27/64/582542764.db2.gz OJLAJPMMDVVZPL-JTQLQIEISA-N 0 0 187.246 1.469 10 30 ADEERN C#C[C@H]1CCCCN1c1cccnn1 897360550 582542792 /nfs/dbraw/zinc/54/27/92/582542792.db2.gz JSVUNESDRYSTQZ-JTQLQIEISA-N 0 0 187.246 1.469 10 30 ADEERN C#C[C@H]1CCCCN1c1nnc(C)o1 897360822 582542837 /nfs/dbraw/zinc/54/28/37/582542837.db2.gz RBKVKMQQUGQZGJ-VIFPVBQESA-N 0 0 191.234 1.370 10 30 ADEERN C#C[C@@H]1CCCCN1c1cnccn1 897359889 582542840 /nfs/dbraw/zinc/54/28/40/582542840.db2.gz OJLAJPMMDVVZPL-SNVBAGLBSA-N 0 0 187.246 1.469 10 30 ADEERN C#C[C@H]1CCCCN1c1ncc(C)o1 897360329 582542952 /nfs/dbraw/zinc/54/29/52/582542952.db2.gz CZYILTPRTHWBKF-JTQLQIEISA-N 0 0 190.246 1.975 10 30 ADEERN C=CCCOC(=O)c1cc(C)n(C)n1 729074270 582543679 /nfs/dbraw/zinc/54/36/79/582543679.db2.gz NUDDYGMKBRMJIP-UHFFFAOYSA-N 0 0 194.234 1.461 10 30 ADEERN C=CCCOCC(=O)O[C@H](C)C1CC1 729081074 582543816 /nfs/dbraw/zinc/54/38/16/582543816.db2.gz BBLMSAFYSFEHEM-SECBINFHSA-N 0 0 198.262 1.921 10 30 ADEERN C=CCCOCC(=O)O[C@@H](C)C1CC1 729081075 582543874 /nfs/dbraw/zinc/54/38/74/582543874.db2.gz BBLMSAFYSFEHEM-VIFPVBQESA-N 0 0 198.262 1.921 10 30 ADEERN C=CCCOC(=O)[C@H](C)OCC1CC1 729074125 582543885 /nfs/dbraw/zinc/54/38/85/582543885.db2.gz CKIKRWHEOKQMFR-VIFPVBQESA-N 0 0 198.262 1.921 10 30 ADEERN C=CCCOC(=O)[C@@H](C)OCC1CC1 729074124 582543977 /nfs/dbraw/zinc/54/39/77/582543977.db2.gz CKIKRWHEOKQMFR-SECBINFHSA-N 0 0 198.262 1.921 10 30 ADEERN C#CCCOC(=O)[C@H](C)OCCCC 729074158 582544092 /nfs/dbraw/zinc/54/40/92/582544092.db2.gz FLYHDYLMBQUCTN-JTQLQIEISA-N 0 0 198.262 1.758 10 30 ADEERN C#CCCOC(=O)[C@@H](C)OCCCC 729074159 582544250 /nfs/dbraw/zinc/54/42/50/582544250.db2.gz FLYHDYLMBQUCTN-SNVBAGLBSA-N 0 0 198.262 1.758 10 30 ADEERN C=CCCOC(=O)Cc1cnn(C)c1 729074114 582544260 /nfs/dbraw/zinc/54/42/60/582544260.db2.gz BQXIAXCZNSTBCU-UHFFFAOYSA-N 0 0 194.234 1.082 10 30 ADEERN C=CCCOCC(=O)OC[C@@H]1C[C@H]1C 729088175 582544346 /nfs/dbraw/zinc/54/43/46/582544346.db2.gz WBWIXDJSXDYSCC-ZJUUUORDSA-N 0 0 198.262 1.778 10 30 ADEERN C=CCCOCC(=O)OC[C@H]1C[C@@H]1C 729088174 582544710 /nfs/dbraw/zinc/54/47/10/582544710.db2.gz WBWIXDJSXDYSCC-VHSXEESVSA-N 0 0 198.262 1.778 10 30 ADEERN C=CCCOCC(=O)OC[C@@H]1C[C@@H]1C 729088173 582544923 /nfs/dbraw/zinc/54/49/23/582544923.db2.gz WBWIXDJSXDYSCC-UWVGGRQHSA-N 0 0 198.262 1.778 10 30 ADEERN C=CCCOCC(=O)OC[C@H]1C[C@H]1C 729088171 582545026 /nfs/dbraw/zinc/54/50/26/582545026.db2.gz WBWIXDJSXDYSCC-NXEZZACHSA-N 0 0 198.262 1.778 10 30 ADEERN CC#CCCN1C(=O)[C@H](C)[C@@H](C)C1=O 231330014 582545189 /nfs/dbraw/zinc/54/51/89/582545189.db2.gz BHAJFRQLJDKVLN-RKDXNWHRSA-N 0 0 193.246 1.041 10 30 ADEERN CC#CCCN1C(=O)[C@@H](C)[C@H](C)C1=O 231330017 582545196 /nfs/dbraw/zinc/54/51/96/582545196.db2.gz BHAJFRQLJDKVLN-IUCAKERBSA-N 0 0 193.246 1.041 10 30 ADEERN Cc1nnc(C=NOC2CCC2)s1 863114085 582546019 /nfs/dbraw/zinc/54/60/19/582546019.db2.gz APYRCWMFLWDOPH-UHFFFAOYSA-N 0 0 197.263 1.750 10 30 ADEERN C=C(C)CNN=Cc1ccnc(C)c1 863113507 582546076 /nfs/dbraw/zinc/54/60/76/582546076.db2.gz WPGPUOHIVPEUTK-UHFFFAOYSA-N 0 0 189.262 1.890 10 30 ADEERN O=c1cc(C=NOCC2CC2)cc[nH]1 863115644 582546141 /nfs/dbraw/zinc/54/61/41/582546141.db2.gz TYYDCCZWWAEPJR-UHFFFAOYSA-N 0 0 192.218 1.548 10 30 ADEERN C=C(C)CNN=Cc1nnc(C)s1 863113320 582546154 /nfs/dbraw/zinc/54/61/54/582546154.db2.gz UIYDYIGKBRKICI-UHFFFAOYSA-N 0 0 196.279 1.346 10 30 ADEERN CC(C)ON=Cc1cc[nH]c(=O)c1 863116314 582546158 /nfs/dbraw/zinc/54/61/58/582546158.db2.gz MJVOTTVKWLHBEM-UHFFFAOYSA-N 0 0 180.207 1.546 10 30 ADEERN C=C(C)CN(CC)[C@@H](CC)C(=O)OC 611203664 582547526 /nfs/dbraw/zinc/54/75/26/582547526.db2.gz IDHJIUWPTIKHDU-JTQLQIEISA-N 0 0 199.294 1.836 10 30 ADEERN C=CC(C)(C)Nc1ncccn1 897533729 582547851 /nfs/dbraw/zinc/54/78/51/582547851.db2.gz VVDSUWZRLWTQTN-UHFFFAOYSA-N 0 0 163.224 1.853 10 30 ADEERN C=CC(C)(C)Nc1cncc(C#N)n1 897532782 582547853 /nfs/dbraw/zinc/54/78/53/582547853.db2.gz DSZGVRLGDAQRHT-UHFFFAOYSA-N 0 0 188.234 1.725 10 30 ADEERN C=CC(C)(C)Nc1nccn(C)c1=O 897533182 582547856 /nfs/dbraw/zinc/54/78/56/582547856.db2.gz KVCHECGAXHSKEP-UHFFFAOYSA-N 0 0 193.250 1.157 10 30 ADEERN C=CC(C)(C)Nc1ncc(F)cn1 897532936 582547857 /nfs/dbraw/zinc/54/78/57/582547857.db2.gz HAXYEXYBXNENEJ-UHFFFAOYSA-N 0 0 181.214 1.992 10 30 ADEERN C=CC(C)(C)Nc1cc(C#N)ncn1 897533532 582547859 /nfs/dbraw/zinc/54/78/59/582547859.db2.gz SDRVMOILHRVYRC-UHFFFAOYSA-N 0 0 188.234 1.725 10 30 ADEERN C=CC(C)(C)Nc1cc(F)ncn1 897532741 582547880 /nfs/dbraw/zinc/54/78/80/582547880.db2.gz CKIHBJYGXXQINA-UHFFFAOYSA-N 0 0 181.214 1.992 10 30 ADEERN C=CC(C)(C)Nc1nccc(OC)n1 897532731 582547951 /nfs/dbraw/zinc/54/79/51/582547951.db2.gz CDGOTUZHTLDNMT-UHFFFAOYSA-N 0 0 193.250 1.862 10 30 ADEERN C=CC(C)(C)Nc1cc(C#N)cnn1 897533888 582547961 /nfs/dbraw/zinc/54/79/61/582547961.db2.gz ZRWSRBYHNQBEGO-UHFFFAOYSA-N 0 0 188.234 1.725 10 30 ADEERN C=CC(C)(C)Nc1nccnc1F 897533234 582548005 /nfs/dbraw/zinc/54/80/05/582548005.db2.gz NGJLIKGWIHKUSB-UHFFFAOYSA-N 0 0 181.214 1.992 10 30 ADEERN C=CC(C)(C)Nc1cnccn1 897533697 582548021 /nfs/dbraw/zinc/54/80/21/582548021.db2.gz VEOFNXXSVPITON-UHFFFAOYSA-N 0 0 163.224 1.853 10 30 ADEERN C=CC(C)(C)Nc1cnc(F)cn1 897533230 582548037 /nfs/dbraw/zinc/54/80/37/582548037.db2.gz NAZDRRLAXYPAMR-UHFFFAOYSA-N 0 0 181.214 1.992 10 30 ADEERN C=CC(C)(C)Nc1ncc(C=O)cn1 897533165 582548041 /nfs/dbraw/zinc/54/80/41/582548041.db2.gz KARPZHZUMIVZIU-UHFFFAOYSA-N 0 0 191.234 1.666 10 30 ADEERN C[C@@H](C#N)C(=O)Nc1c[nH]nc1Cl 897647110 582548489 /nfs/dbraw/zinc/54/84/89/582548489.db2.gz IUBGIPOHLBAUSN-BYPYZUCNSA-N 0 0 198.613 1.161 10 30 ADEERN C[C@H](C#N)C(=O)Nc1c[nH]nc1Cl 897647111 582549013 /nfs/dbraw/zinc/54/90/13/582549013.db2.gz IUBGIPOHLBAUSN-SCSAIBSYSA-N 0 0 198.613 1.161 10 30 ADEERN C#CCSCC(=O)N1[C@@H](C)C[C@H]1C 897614145 582548967 /nfs/dbraw/zinc/54/89/67/582548967.db2.gz VHDPJXOPAWUXFB-DTORHVGOSA-N 0 0 197.303 1.362 10 30 ADEERN C#CCSCC(=O)N1[C@@H](C)C[C@@H]1C 897614146 582548990 /nfs/dbraw/zinc/54/89/90/582548990.db2.gz VHDPJXOPAWUXFB-IUCAKERBSA-N 0 0 197.303 1.362 10 30 ADEERN C#CCSCC(=O)N1[C@H](C)C[C@H]1C 897614147 582549032 /nfs/dbraw/zinc/54/90/32/582549032.db2.gz VHDPJXOPAWUXFB-RKDXNWHRSA-N 0 0 197.303 1.362 10 30 ADEERN CC#CCN(C)C(=O)C1(C2CC2)CC1 897861042 582549616 /nfs/dbraw/zinc/54/96/16/582549616.db2.gz BUTZZNPAKJNKLD-UHFFFAOYSA-N 0 0 191.274 1.658 10 30 ADEERN C#CCSCC(=O)N1C[C@H](C)[C@@H]1C 897853712 582549704 /nfs/dbraw/zinc/54/97/04/582549704.db2.gz OHVOXQBWAFDACZ-IUCAKERBSA-N 0 0 197.303 1.220 10 30 ADEERN N#CC1CN(C(=O)C2(C3CC3)CC2)C1 897842216 582549718 /nfs/dbraw/zinc/54/97/18/582549718.db2.gz ANZOWVMQDRZAHO-UHFFFAOYSA-N 0 0 190.246 1.159 10 30 ADEERN C#CCSCC(=O)N1C[C@@H](C)[C@H]1C 897853713 582549719 /nfs/dbraw/zinc/54/97/19/582549719.db2.gz OHVOXQBWAFDACZ-RKDXNWHRSA-N 0 0 197.303 1.220 10 30 ADEERN C#CCSCC(=O)N1CC(CC)C1 897945790 582549776 /nfs/dbraw/zinc/54/97/76/582549776.db2.gz FURFNCHNVVVHNY-UHFFFAOYSA-N 0 0 197.303 1.221 10 30 ADEERN C#CCSCC(=O)N1C[C@@H](C)[C@@H]1C 897853707 582549861 /nfs/dbraw/zinc/54/98/61/582549861.db2.gz OHVOXQBWAFDACZ-BDAKNGLRSA-N 0 0 197.303 1.220 10 30 ADEERN C#CCSCC(=O)N1C[C@H](C)[C@H]1C 897853710 582549942 /nfs/dbraw/zinc/54/99/42/582549942.db2.gz OHVOXQBWAFDACZ-DTWKUNHWSA-N 0 0 197.303 1.220 10 30 ADEERN C#CCSCC(=O)N[C@@H]1CC12CC2 898009539 582550277 /nfs/dbraw/zinc/55/02/77/582550277.db2.gz SKIPUHWTIIGQSH-MRVPVSSYSA-N 0 0 195.287 1.022 10 30 ADEERN C#CCSCC(=O)N[C@H]1CC12CC2 898009540 582550614 /nfs/dbraw/zinc/55/06/14/582550614.db2.gz SKIPUHWTIIGQSH-QMMMGPOBSA-N 0 0 195.287 1.022 10 30 ADEERN C=C[C@@H](C)ONC(=O)C1(C2CC2)CC1 898280944 582550995 /nfs/dbraw/zinc/55/09/95/582550995.db2.gz LGJWFTVTVQZJLV-MRVPVSSYSA-N 0 0 195.262 1.799 10 30 ADEERN C=C[C@H](C)ONC(=O)C1(C2CC2)CC1 898280945 582551148 /nfs/dbraw/zinc/55/11/48/582551148.db2.gz LGJWFTVTVQZJLV-QMMMGPOBSA-N 0 0 195.262 1.799 10 30 ADEERN C=C(C)CONC(=O)C1(C2CC2)CC1 898280824 582551466 /nfs/dbraw/zinc/55/14/66/582551466.db2.gz KMDKDBAVWJDFAA-UHFFFAOYSA-N 0 0 195.262 1.801 10 30 ADEERN C=CCCCNC(=O)[C@H](CC)OC 379370215 582552803 /nfs/dbraw/zinc/55/28/03/582552803.db2.gz GBXAJDBHNHGODO-VIFPVBQESA-N 0 0 185.267 1.494 10 30 ADEERN C=CCCCNC(=O)[C@@H](CC)OC 379370214 582552905 /nfs/dbraw/zinc/55/29/05/582552905.db2.gz GBXAJDBHNHGODO-SECBINFHSA-N 0 0 185.267 1.494 10 30 ADEERN C=CC(C)(C)NCc1cnn(CC)n1 898460529 582554841 /nfs/dbraw/zinc/55/48/41/582554841.db2.gz NGWGKAXAGXIKDW-UHFFFAOYSA-N 0 0 194.282 1.352 10 30 ADEERN C=CC(C)(C)NCc1ncnn1CC 898460225 582555059 /nfs/dbraw/zinc/55/50/59/582555059.db2.gz HTEKVLCFAAYRAZ-UHFFFAOYSA-N 0 0 194.282 1.352 10 30 ADEERN C=CC(C)(C)NCc1ccon1 898460279 582555101 /nfs/dbraw/zinc/55/51/01/582555101.db2.gz JOCBQZQUCDBBQT-UHFFFAOYSA-N 0 0 166.224 1.729 10 30 ADEERN C=CC(C)(C)NCc1csnn1 898458148 582555144 /nfs/dbraw/zinc/55/51/44/582555144.db2.gz XPTQXZQZLYMTHH-UHFFFAOYSA-N 0 0 183.280 1.592 10 30 ADEERN C=CC(C)(C)NCc1nnc(C)s1 898460865 582555419 /nfs/dbraw/zinc/55/54/19/582555419.db2.gz VSKPAVVEQBJIAP-UHFFFAOYSA-N 0 0 197.307 1.901 10 30 ADEERN C=C1CN(C(=O)CC[C@@H](C)SC)C1 898699310 582555441 /nfs/dbraw/zinc/55/54/41/582555441.db2.gz GITSWLRJYJBUBC-SECBINFHSA-N 0 0 199.319 1.917 10 30 ADEERN C=CC(C)(C)NCc1cn(CC)nn1 898462582 582555464 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IOTPBMVPXFXISB-LBPRGKRZSA-N 0 0 195.306 1.757 10 30 ADEERN C#C[C@H]1COCCN1CCC1CC1 839197016 582727102 /nfs/dbraw/zinc/72/71/02/582727102.db2.gz YGMUEKICGPQLFL-NSHDSACASA-N 0 0 179.263 1.121 10 30 ADEERN C#C[C@H]1COCCN1Cc1ccoc1 839186610 582727126 /nfs/dbraw/zinc/72/71/26/582727126.db2.gz LTKZABASDKUFPQ-NSHDSACASA-N 0 0 191.230 1.114 10 30 ADEERN C#C[C@@H]1COCCN1CCSCC 839189620 582727140 /nfs/dbraw/zinc/72/71/40/582727140.db2.gz WTYSWEVOJKCLKH-SNVBAGLBSA-N 0 0 199.319 1.074 10 30 ADEERN C#C[C@@H]1COCCN1CCC1CC1 839197015 582727184 /nfs/dbraw/zinc/72/71/84/582727184.db2.gz YGMUEKICGPQLFL-LLVKDONJSA-N 0 0 179.263 1.121 10 30 ADEERN C#C[C@@H]1COCCN1[C@@H]1C=CCCC1 839196260 582727216 /nfs/dbraw/zinc/72/72/16/582727216.db2.gz BDNMCZQBQSYRPH-VXGBXAGGSA-N 0 0 191.274 1.429 10 30 ADEERN C#C[C@H]1COCCN1CC1CCC1 839196484 582727221 /nfs/dbraw/zinc/72/72/21/582727221.db2.gz IKVFMOUIQZOSOL-NSHDSACASA-N 0 0 179.263 1.121 10 30 ADEERN C#C[C@H]1COCC[N@H+]1CC(CC)CC 839186653 582727310 /nfs/dbraw/zinc/72/73/10/582727310.db2.gz NPABBMSHOMEBKH-LBPRGKRZSA-N 0 0 195.306 1.757 10 30 ADEERN C#C[C@H]1COCCN1CCCSC 839196545 582727332 /nfs/dbraw/zinc/72/73/32/582727332.db2.gz KJOGWEHRWXWPEP-JTQLQIEISA-N 0 0 199.319 1.074 10 30 ADEERN C#C[C@@H]1COCCN1CCCSC 839196546 582727341 /nfs/dbraw/zinc/72/73/41/582727341.db2.gz KJOGWEHRWXWPEP-SNVBAGLBSA-N 0 0 199.319 1.074 10 30 ADEERN C#C[C@@H]1COCCN1CCC(C)C 839189597 582727354 /nfs/dbraw/zinc/72/73/54/582727354.db2.gz WDYIRJSUAPYZQM-LLVKDONJSA-N 0 0 181.279 1.367 10 30 ADEERN C#C[C@H]1COCCN1CCCCCC 839196564 582727369 /nfs/dbraw/zinc/72/73/69/582727369.db2.gz MJMOUWLRUCRDHI-LBPRGKRZSA-N 0 0 195.306 1.901 10 30 ADEERN C#C[C@H]1COCCN1CCCCC#N 839196286 582727391 /nfs/dbraw/zinc/72/73/91/582727391.db2.gz BKXLTJBNYDISGW-NSHDSACASA-N 0 0 192.262 1.014 10 30 ADEERN C#C[C@H]1COCCN1CCCC=C 839196838 582727516 /nfs/dbraw/zinc/72/75/16/582727516.db2.gz QQKBPZAVIARPMB-NSHDSACASA-N 0 0 179.263 1.287 10 30 ADEERN C#C[C@@H]1COCCN1CCCCCC 839196563 582727558 /nfs/dbraw/zinc/72/75/58/582727558.db2.gz MJMOUWLRUCRDHI-GFCCVEGCSA-N 0 0 195.306 1.901 10 30 ADEERN C#C[C@@H]1COCC[N@H+]1CC(CC)CC 839186652 582727666 /nfs/dbraw/zinc/72/76/66/582727666.db2.gz NPABBMSHOMEBKH-GFCCVEGCSA-N 0 0 195.306 1.757 10 30 ADEERN C#C[C@H]1COCCN1CC(=C)Cl 839194660 582727688 /nfs/dbraw/zinc/72/76/88/582727688.db2.gz BYRIBRWDAZUKCE-VIFPVBQESA-N 0 0 185.654 1.073 10 30 ADEERN C#C[C@@H]1COCCN1CC1CCC1 839196483 582727706 /nfs/dbraw/zinc/72/77/06/582727706.db2.gz IKVFMOUIQZOSOL-LLVKDONJSA-N 0 0 179.263 1.121 10 30 ADEERN C#C[C@@H]1COCCN1[C@H]1C=CCCC1 839196256 582727743 /nfs/dbraw/zinc/72/77/43/582727743.db2.gz BDNMCZQBQSYRPH-NEPJUHHUSA-N 0 0 191.274 1.429 10 30 ADEERN C#C[C@H]1COCCN1Cc1ccco1 839186312 582727814 /nfs/dbraw/zinc/72/78/14/582727814.db2.gz HBVQGOFWEZGBCJ-JTQLQIEISA-N 0 0 191.230 1.114 10 30 ADEERN C#C[C@H]1COCCN1CCCCC 839196898 582727822 /nfs/dbraw/zinc/72/78/22/582727822.db2.gz VMKGBVSLNHTHAE-NSHDSACASA-N 0 0 181.279 1.511 10 30 ADEERN C#C[C@H]1COCCN1CCC(C)C 839189598 582727832 /nfs/dbraw/zinc/72/78/32/582727832.db2.gz WDYIRJSUAPYZQM-NSHDSACASA-N 0 0 181.279 1.367 10 30 ADEERN C#C[C@@H]1COCCN1Cc1ccoc1 839186608 582727886 /nfs/dbraw/zinc/72/78/86/582727886.db2.gz LTKZABASDKUFPQ-LLVKDONJSA-N 0 0 191.230 1.114 10 30 ADEERN C#C[C@@H]1COCCN1CC(=C)Cl 839194649 582727894 /nfs/dbraw/zinc/72/78/94/582727894.db2.gz BYRIBRWDAZUKCE-SECBINFHSA-N 0 0 185.654 1.073 10 30 ADEERN C#C[C@H]1COCCN1[C@@H]1C=CCCC1 839196257 582727905 /nfs/dbraw/zinc/72/79/05/582727905.db2.gz BDNMCZQBQSYRPH-NWDGAFQWSA-N 0 0 191.274 1.429 10 30 ADEERN C#C[C@@H]1COCCN1CCCC=C 839196837 582727911 /nfs/dbraw/zinc/72/79/11/582727911.db2.gz QQKBPZAVIARPMB-LLVKDONJSA-N 0 0 179.263 1.287 10 30 ADEERN C#C[C@@H]1COCCN1Cc1ccco1 839186313 582727914 /nfs/dbraw/zinc/72/79/14/582727914.db2.gz HBVQGOFWEZGBCJ-SNVBAGLBSA-N 0 0 191.230 1.114 10 30 ADEERN C#C[C@@H]1COCCN1CCCC(C)C 839188788 582727915 /nfs/dbraw/zinc/72/79/15/582727915.db2.gz IOTPBMVPXFXISB-GFCCVEGCSA-N 0 0 195.306 1.757 10 30 ADEERN C#C[C@@H]1COCCN1CCCCC 839196897 582727922 /nfs/dbraw/zinc/72/79/22/582727922.db2.gz VMKGBVSLNHTHAE-LLVKDONJSA-N 0 0 181.279 1.511 10 30 ADEERN C#C[C@@H]1COCCN1CCCCCF 839199785 582728017 /nfs/dbraw/zinc/72/80/17/582728017.db2.gz VJKAVMVWJQZRLB-LLVKDONJSA-N 0 0 199.269 1.460 10 30 ADEERN C=CCCCOC(=O)C[C@@H]1CCOC1 740383678 582728034 /nfs/dbraw/zinc/72/80/34/582728034.db2.gz DTNKEXDPNZOSNL-JTQLQIEISA-N 0 0 198.262 1.922 10 30 ADEERN C#C[C@H]1COCCN1CC/C=C/CC 839199832 582728085 /nfs/dbraw/zinc/72/80/85/582728085.db2.gz YCNOIHUHCKCPEO-FYJFLYSWSA-N 0 0 193.290 1.677 10 30 ADEERN C#C[C@@H](NC(=O)C1=CCC1)C(C)C 839351425 582728140 /nfs/dbraw/zinc/72/81/40/582728140.db2.gz RWLJOUVKTHBCPK-SNVBAGLBSA-N 0 0 177.247 1.481 10 30 ADEERN C#C[C@@H]1COCCN1CC/C=C/CC 839199829 582728167 /nfs/dbraw/zinc/72/81/67/582728167.db2.gz YCNOIHUHCKCPEO-BTDICHCPSA-N 0 0 193.290 1.677 10 30 ADEERN C=CCC(F)(F)C(=O)N(C)C#N 839330984 582728189 /nfs/dbraw/zinc/72/81/89/582728189.db2.gz CDBONBGZYXHQDQ-UHFFFAOYSA-N 0 0 174.150 1.137 10 30 ADEERN C#C[C@H]1COCCN1CCCCCF 839199786 582728206 /nfs/dbraw/zinc/72/82/06/582728206.db2.gz VJKAVMVWJQZRLB-NSHDSACASA-N 0 0 199.269 1.460 10 30 ADEERN C#C[C@@H]1COCCN1CCCCC=C 839198264 582728222 /nfs/dbraw/zinc/72/82/22/582728222.db2.gz KGDXIIBPRDHRQM-GFCCVEGCSA-N 0 0 193.290 1.677 10 30 ADEERN C=CC(C)(C)C(=O)N[C@H](C#N)C1CC1 839318539 582728249 /nfs/dbraw/zinc/72/82/49/582728249.db2.gz LRXSFZOZZLSTLM-SECBINFHSA-N 0 0 192.262 1.617 10 30 ADEERN C=CC(C)(C)C(=O)N[C@@H](C#N)C1CC1 839318540 582728255 /nfs/dbraw/zinc/72/82/55/582728255.db2.gz LRXSFZOZZLSTLM-VIFPVBQESA-N 0 0 192.262 1.617 10 30 ADEERN C#C[C@H]1COCCN1CCCCC=C 839198265 582728257 /nfs/dbraw/zinc/72/82/57/582728257.db2.gz KGDXIIBPRDHRQM-LBPRGKRZSA-N 0 0 193.290 1.677 10 30 ADEERN CC(C(=O)N(C)[C@@H](C)C#N)=C1CCC1 839362488 582728343 /nfs/dbraw/zinc/72/83/43/582728343.db2.gz HFZFMXZFYIHCGN-QMMMGPOBSA-N 0 0 192.262 1.857 10 30 ADEERN C=C[C@H](OC(=O)C1CC1)C(=O)OCC 842968021 582728355 /nfs/dbraw/zinc/72/83/55/582728355.db2.gz MGSQYAYVVSXCRM-QMMMGPOBSA-N 0 0 198.218 1.057 10 30 ADEERN C#C[C@H](NC(=O)C1=CCC1)C(C)C 839351424 582728358 /nfs/dbraw/zinc/72/83/58/582728358.db2.gz RWLJOUVKTHBCPK-JTQLQIEISA-N 0 0 177.247 1.481 10 30 ADEERN C#C[C@H](C)N(C)C(=O)C(C)(C)C=C 839338944 582728366 /nfs/dbraw/zinc/72/83/66/582728366.db2.gz FYWMISGIYGEZHG-VIFPVBQESA-N 0 0 179.263 1.679 10 30 ADEERN C#C[C@H]1COCCN1CC/C=C\CC 839199830 582728371 /nfs/dbraw/zinc/72/83/71/582728371.db2.gz YCNOIHUHCKCPEO-FJOGCWAESA-N 0 0 193.290 1.677 10 30 ADEERN C#C[C@H]1COCCN1CCCCF 839198617 582728389 /nfs/dbraw/zinc/72/83/89/582728389.db2.gz SERHIVJPRLSPKQ-JTQLQIEISA-N 0 0 185.242 1.070 10 30 ADEERN C=C(Cl)CN1C[C@@H]2C[C@H]1CS2 839201407 582728404 /nfs/dbraw/zinc/72/84/04/582728404.db2.gz KEEAQURSRXJWFM-YUMQZZPRSA-N 0 0 189.711 1.929 10 30 ADEERN C#C[C@H]1COCCN1CC(=C)CC 839199214 582728412 /nfs/dbraw/zinc/72/84/12/582728412.db2.gz CHZNXLFRMJGUDI-NSHDSACASA-N 0 0 179.263 1.287 10 30 ADEERN CC/C(C)=C\C(=O)N(C)[C@@H](C)C#N 839362405 582728452 /nfs/dbraw/zinc/72/84/52/582728452.db2.gz FDNMPOFPKIWFJK-XZLDQRQTSA-N 0 0 180.251 1.713 10 30 ADEERN CC/C(C)=C/C(=O)N(C)[C@H](C)C#N 839362400 582728477 /nfs/dbraw/zinc/72/84/77/582728477.db2.gz FDNMPOFPKIWFJK-BNICOGTQSA-N 0 0 180.251 1.713 10 30 ADEERN C=CCCCOC(=O)C[C@H]1CCOC1 740383679 582728508 /nfs/dbraw/zinc/72/85/08/582728508.db2.gz DTNKEXDPNZOSNL-SNVBAGLBSA-N 0 0 198.262 1.922 10 30 ADEERN C#C[C@H]1COCCN1CCC(=C)C 839199294 582728583 /nfs/dbraw/zinc/72/85/83/582728583.db2.gz FBNHLPLNAYUQBB-NSHDSACASA-N 0 0 179.263 1.287 10 30 ADEERN C#C[C@@H]1COCCN1CC/C=C\CC 839199831 582728591 /nfs/dbraw/zinc/72/85/91/582728591.db2.gz YCNOIHUHCKCPEO-FOQNGQEVSA-N 0 0 193.290 1.677 10 30 ADEERN C#C[C@@H]1COCCN1CC(=C)CC 839199207 582728597 /nfs/dbraw/zinc/72/85/97/582728597.db2.gz CHZNXLFRMJGUDI-LLVKDONJSA-N 0 0 179.263 1.287 10 30 ADEERN C#C[C@@H]1COCCN1CCCCF 839198619 582728628 /nfs/dbraw/zinc/72/86/28/582728628.db2.gz SERHIVJPRLSPKQ-SNVBAGLBSA-N 0 0 185.242 1.070 10 30 ADEERN CC/C(C)=C\C(=O)N(C)[C@H](C)C#N 839362401 582728643 /nfs/dbraw/zinc/72/86/43/582728643.db2.gz FDNMPOFPKIWFJK-JGAIRUGNSA-N 0 0 180.251 1.713 10 30 ADEERN C#C[C@@H]1COCCN1CCC(=C)C 839199292 582728645 /nfs/dbraw/zinc/72/86/45/582728645.db2.gz FBNHLPLNAYUQBB-LLVKDONJSA-N 0 0 179.263 1.287 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)C(C)(C)C=C 839338943 582728737 /nfs/dbraw/zinc/72/87/37/582728737.db2.gz FYWMISGIYGEZHG-SECBINFHSA-N 0 0 179.263 1.679 10 30 ADEERN C#C[C@@H]1COCCN1CC1(C)CCC1 839199475 582728809 /nfs/dbraw/zinc/72/88/09/582728809.db2.gz NARQJGSWVOZKCW-LLVKDONJSA-N 0 0 193.290 1.511 10 30 ADEERN C#C[C@H]1COCCN1CC1(C)CCC1 839199476 582728834 /nfs/dbraw/zinc/72/88/34/582728834.db2.gz NARQJGSWVOZKCW-NSHDSACASA-N 0 0 193.290 1.511 10 30 ADEERN CC/C(C)=C/C(=O)N(C)[C@@H](C)C#N 839362403 582728856 /nfs/dbraw/zinc/72/88/56/582728856.db2.gz FDNMPOFPKIWFJK-ORZBULNSSA-N 0 0 180.251 1.713 10 30 ADEERN O=C(NO)[C@H]1C[C@@]1(F)c1ccccc1 839499313 582729091 /nfs/dbraw/zinc/72/90/91/582729091.db2.gz XDVUZUIKICCJKA-PSASIEDQSA-N 0 0 195.193 1.377 10 30 ADEERN C#C[C@@H](CC)NC(=O)C1=CCC1 839450996 582729139 /nfs/dbraw/zinc/72/91/39/582729139.db2.gz XAHNMPNXTXMGTH-VIFPVBQESA-N 0 0 163.220 1.235 10 30 ADEERN C[C@H](C#N)N(C)C(=O)/C=C/C1CC1 839366070 582729169 /nfs/dbraw/zinc/72/91/69/582729169.db2.gz GXFRMBFGRVVPAF-HQZHTGGTSA-N 0 0 178.235 1.323 10 30 ADEERN C[C@H](C#N)N(C)C(=O)C1(F)CCCC1 839366137 582729188 /nfs/dbraw/zinc/72/91/88/582729188.db2.gz IDQIIRVIZZYCMB-MRVPVSSYSA-N 0 0 198.241 1.639 10 30 ADEERN C#C[C@@H](CCC)NC(=O)C1=CCC1 839448221 582729193 /nfs/dbraw/zinc/72/91/93/582729193.db2.gz HIXZRVLWCNFJEQ-JTQLQIEISA-N 0 0 177.247 1.625 10 30 ADEERN O=C(NO)[C@@H]1C[C@]1(F)c1ccccc1 839499323 582729213 /nfs/dbraw/zinc/72/92/13/582729213.db2.gz XDVUZUIKICCJKA-WPRPVWTQSA-N 0 0 195.193 1.377 10 30 ADEERN C[C@H](C#N)N(C)C(=O)/C=C\C1CC1 839366071 582729226 /nfs/dbraw/zinc/72/92/26/582729226.db2.gz GXFRMBFGRVVPAF-RPSMYOMKSA-N 0 0 178.235 1.323 10 30 ADEERN C#C[C@H](CCC)NC(=O)C1=CCC1 839448222 582729261 /nfs/dbraw/zinc/72/92/61/582729261.db2.gz HIXZRVLWCNFJEQ-SNVBAGLBSA-N 0 0 177.247 1.625 10 30 ADEERN C#CCN(CC#C)[C@H](C)c1cnccn1 839500435 582729271 /nfs/dbraw/zinc/72/92/71/582729271.db2.gz JQBDXGGMJIFLFW-LLVKDONJSA-N 0 0 199.257 1.106 10 30 ADEERN C[C@H](CC#N)OC(=O)C[C@@H]1CCOC1 740558729 582729283 /nfs/dbraw/zinc/72/92/83/582729283.db2.gz SKRSZPPDDXOGJA-BDAKNGLRSA-N 0 0 197.234 1.258 10 30 ADEERN C#CCN(CC#C)[C@H]1CC[C@H](C#N)C1 839500244 582729305 /nfs/dbraw/zinc/72/93/05/582729305.db2.gz DGMJSLSPGBRBJQ-RYUDHWBXSA-N 0 0 186.258 1.247 10 30 ADEERN CC(C)(C)C1CC(C(=O)NO)C1 839499295 582729333 /nfs/dbraw/zinc/72/93/33/582729333.db2.gz WZDGGXINXOMCPY-UHFFFAOYSA-N 0 0 171.240 1.564 10 30 ADEERN O=C(NO)[C@H]1C[C@]1(F)c1ccccc1 839499321 582729341 /nfs/dbraw/zinc/72/93/41/582729341.db2.gz XDVUZUIKICCJKA-SCZZXKLOSA-N 0 0 195.193 1.377 10 30 ADEERN C#CCN(CC#C)[C@@H]1CC[C@@H](C#N)C1 839500246 582729343 /nfs/dbraw/zinc/72/93/43/582729343.db2.gz DGMJSLSPGBRBJQ-VXGBXAGGSA-N 0 0 186.258 1.247 10 30 ADEERN C#C[C@@H](NC(=O)C1=CCC1)C(C)(C)C 839445950 582729381 /nfs/dbraw/zinc/72/93/81/582729381.db2.gz HSXQRTDOJJELBB-SNVBAGLBSA-N 0 0 191.274 1.871 10 30 ADEERN O=C(NO)[C@@H]1C[C@@]1(F)c1ccccc1 839499322 582729394 /nfs/dbraw/zinc/72/93/94/582729394.db2.gz XDVUZUIKICCJKA-WCBMZHEXSA-N 0 0 195.193 1.377 10 30 ADEERN C#C[C@H](CC)NC(=O)C1=CCC1 839450994 582729400 /nfs/dbraw/zinc/72/94/00/582729400.db2.gz XAHNMPNXTXMGTH-SECBINFHSA-N 0 0 163.220 1.235 10 30 ADEERN C=C[C@H](OC(=O)CC)C(=O)OCC 842979772 582729401 /nfs/dbraw/zinc/72/94/01/582729401.db2.gz LEWOIQXUCWOZMO-ZETCQYMHSA-N 0 0 186.207 1.057 10 30 ADEERN C=C[C@@H](OC(=O)CC)C(=O)OCC 842979769 582729422 /nfs/dbraw/zinc/72/94/22/582729422.db2.gz LEWOIQXUCWOZMO-SSDOTTSWSA-N 0 0 186.207 1.057 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)C1(F)CCCC1 839366138 582729453 /nfs/dbraw/zinc/72/94/53/582729453.db2.gz IDQIIRVIZZYCMB-QMMMGPOBSA-N 0 0 198.241 1.639 10 30 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744181508 582740211 /nfs/dbraw/zinc/74/02/11/582740211.db2.gz SSDZHEDDAQQTCH-BDAKNGLRSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](C)OC(=O)CC1CCOCC1 744178193 582740229 /nfs/dbraw/zinc/74/02/29/582740229.db2.gz NWRFWPBUWPHICR-SECBINFHSA-N 0 0 196.246 1.368 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H](C)c1ccco1 744181161 582740287 /nfs/dbraw/zinc/74/02/87/582740287.db2.gz IKBZAQFTAYBCNM-RKDXNWHRSA-N 0 0 192.214 1.948 10 30 ADEERN C#C[C@@H](C)OC(=O)c1n[nH]c(C)c1C 744179165 582740289 /nfs/dbraw/zinc/74/02/89/582740289.db2.gz ZGGOUEZZYMCOIN-ZCFIWIBFSA-N 0 0 192.218 1.205 10 30 ADEERN C#C[C@H](C)OC(=O)C1(C)CCOCC1 744181661 582740324 /nfs/dbraw/zinc/74/03/24/582740324.db2.gz VINLYYBAGOPANN-VIFPVBQESA-N 0 0 196.246 1.368 10 30 ADEERN C[C@@H](CC#N)OC(=O)C1=COCCC1 744135096 582740343 /nfs/dbraw/zinc/74/03/43/582740343.db2.gz IXEAOHDOBDIVTJ-QMMMGPOBSA-N 0 0 195.218 1.526 10 30 ADEERN C#C[C@H](C)OC(=O)CC[C@H]1CCCO1 744181732 582740348 /nfs/dbraw/zinc/74/03/48/582740348.db2.gz VWMDNVZMXMWISL-VHSXEESVSA-N 0 0 196.246 1.511 10 30 ADEERN C#C[C@@H](C)OC(=O)C1(C)CCOCC1 744181660 582740400 /nfs/dbraw/zinc/74/04/00/582740400.db2.gz VINLYYBAGOPANN-SECBINFHSA-N 0 0 196.246 1.368 10 30 ADEERN C#C[C@H](C)OC(=O)CC1CCOCC1 744178194 582740402 /nfs/dbraw/zinc/74/04/02/582740402.db2.gz NWRFWPBUWPHICR-VIFPVBQESA-N 0 0 196.246 1.368 10 30 ADEERN C#C[C@H](C)OC(=O)c1c(C)noc1C 744179004 582740410 /nfs/dbraw/zinc/74/04/10/582740410.db2.gz SXPMUPSHZPRJSK-LURJTMIESA-N 0 0 193.202 1.470 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H](C)c1ccco1 744181159 582740434 /nfs/dbraw/zinc/74/04/34/582740434.db2.gz IKBZAQFTAYBCNM-DTWKUNHWSA-N 0 0 192.214 1.948 10 30 ADEERN C#C[C@@H](C)OC(=O)CC[C@@H]1CCCO1 744181733 582740490 /nfs/dbraw/zinc/74/04/90/582740490.db2.gz VWMDNVZMXMWISL-ZJUUUORDSA-N 0 0 196.246 1.511 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H](C)OCC1CC1 744181509 582740541 /nfs/dbraw/zinc/74/05/41/582740541.db2.gz SSDZHEDDAQQTCH-DTWKUNHWSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](C)OC(=O)c1c(C)noc1C 744179005 582740543 /nfs/dbraw/zinc/74/05/43/582740543.db2.gz SXPMUPSHZPRJSK-ZCFIWIBFSA-N 0 0 193.202 1.470 10 30 ADEERN C#C[C@H](C)OC(=O)c1n[nH]c(C)c1C 744179164 582740546 /nfs/dbraw/zinc/74/05/46/582740546.db2.gz ZGGOUEZZYMCOIN-LURJTMIESA-N 0 0 192.218 1.205 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H](C)OCCCC 744178131 582740548 /nfs/dbraw/zinc/74/05/48/582740548.db2.gz LEPQRRDDJZLSJW-NXEZZACHSA-N 0 0 198.262 1.757 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H](C)c1ccco1 744181160 582740552 /nfs/dbraw/zinc/74/05/52/582740552.db2.gz IKBZAQFTAYBCNM-IUCAKERBSA-N 0 0 192.214 1.948 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H](C)OCCCC 744178133 582740555 /nfs/dbraw/zinc/74/05/55/582740555.db2.gz LEPQRRDDJZLSJW-VHSXEESVSA-N 0 0 198.262 1.757 10 30 ADEERN C#C[C@@H](C)OC(=O)c1ncoc1CC 744177495 582740566 /nfs/dbraw/zinc/74/05/66/582740566.db2.gz LNGXIMXYNJJLSQ-SSDOTTSWSA-N 0 0 193.202 1.416 10 30 ADEERN C#C[C@H](C)OC(=O)Cc1cccnc1 744177977 582740612 /nfs/dbraw/zinc/74/06/12/582740612.db2.gz HRCWFUKYVJAFLK-VIFPVBQESA-N 0 0 189.214 1.189 10 30 ADEERN C=C(C)CCOC(=O)[C@@H]1C[C@@H]1OCC 744304375 582740618 /nfs/dbraw/zinc/74/06/18/582740618.db2.gz SPXQYMUAEGPGRR-ZJUUUORDSA-N 0 0 198.262 1.921 10 30 ADEERN C#C[C@@H](C)OC(=O)CC[C@H]1CCCO1 744181730 582740637 /nfs/dbraw/zinc/74/06/37/582740637.db2.gz VWMDNVZMXMWISL-NXEZZACHSA-N 0 0 196.246 1.511 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H](C)c1ccco1 744181158 582740669 /nfs/dbraw/zinc/74/06/69/582740669.db2.gz IKBZAQFTAYBCNM-BDAKNGLRSA-N 0 0 192.214 1.948 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H](C)OCC1CC1 744181511 582740686 /nfs/dbraw/zinc/74/06/86/582740686.db2.gz SSDZHEDDAQQTCH-RKDXNWHRSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H](C)OCCCC 744178134 582740692 /nfs/dbraw/zinc/74/06/92/582740692.db2.gz LEPQRRDDJZLSJW-ZJUUUORDSA-N 0 0 198.262 1.757 10 30 ADEERN CCN(CCC#N)C(=O)/C=C\C1CC1 744348595 582741165 /nfs/dbraw/zinc/74/11/65/582741165.db2.gz VENIGKKQPHGJFI-SREVYHEPSA-N 0 0 192.262 1.715 10 30 ADEERN C=C(C)CCOC(=O)[C@H]1C[C@@H]1OCC 744304373 582741169 /nfs/dbraw/zinc/74/11/69/582741169.db2.gz SPXQYMUAEGPGRR-UWVGGRQHSA-N 0 0 198.262 1.921 10 30 ADEERN C=C(C)CCOC(=O)[C@@H]1CCCOC1 744303935 582741236 /nfs/dbraw/zinc/74/12/36/582741236.db2.gz GKSWLIHNFXTKSN-SNVBAGLBSA-N 0 0 198.262 1.922 10 30 ADEERN C=C(C)CCOC(=O)[C@@H](C)NC(C)=O 744304302 582741315 /nfs/dbraw/zinc/74/13/15/582741315.db2.gz KIILIRLDYPIZBE-MRVPVSSYSA-N 0 0 199.250 1.020 10 30 ADEERN C=C(C)CCOC(=O)[C@H]1CCCOC1 744303934 582741343 /nfs/dbraw/zinc/74/13/43/582741343.db2.gz GKSWLIHNFXTKSN-JTQLQIEISA-N 0 0 198.262 1.922 10 30 ADEERN C=C(C)CCOC(=O)c1cc(C)[nH]n1 744303150 582741412 /nfs/dbraw/zinc/74/14/12/582741412.db2.gz OFZLGXKTXZUYAR-UHFFFAOYSA-N 0 0 194.234 1.841 10 30 ADEERN C=C(C)CCOC(=O)c1cnn(C)c1 744304226 582741437 /nfs/dbraw/zinc/74/14/37/582741437.db2.gz QUYKEUCALMIHKD-UHFFFAOYSA-N 0 0 194.234 1.543 10 30 ADEERN CC#CCOC(=O)CCOCC(C)C 744745542 582741903 /nfs/dbraw/zinc/74/19/03/582741903.db2.gz XCHSCEYHLKIHCC-UHFFFAOYSA-N 0 0 198.262 1.616 10 30 ADEERN C=CCCC(=O)OCc1ncc(C)o1 744919785 582741950 /nfs/dbraw/zinc/74/19/50/582741950.db2.gz FFIYNEDQPXFHLC-UHFFFAOYSA-N 0 0 195.218 1.992 10 30 ADEERN CC#CCOC(=O)c1cc(C)[nH]c1C 744700651 582742131 /nfs/dbraw/zinc/74/21/31/582742131.db2.gz IRPJSIDYPVVJOY-UHFFFAOYSA-N 0 0 191.230 1.812 10 30 ADEERN CC#CCOC(=O)c1ccnc(F)c1 744878110 582742220 /nfs/dbraw/zinc/74/22/20/582742220.db2.gz HBYMDUZKQQJMHY-UHFFFAOYSA-N 0 0 193.177 1.401 10 30 ADEERN CC#CCOC(=O)[C@@H](C)OCCCC 744874181 582742423 /nfs/dbraw/zinc/74/24/23/582742423.db2.gz DSFFQVMSBXWRMK-SNVBAGLBSA-N 0 0 198.262 1.758 10 30 ADEERN C#CCOC(=O)CCc1ccccn1 744880013 582742456 /nfs/dbraw/zinc/74/24/56/582742456.db2.gz BVYPMBFXZBDEBY-UHFFFAOYSA-N 0 0 189.214 1.191 10 30 ADEERN CC#CCOC(=O)[C@H](C)OCCCC 744874179 582742662 /nfs/dbraw/zinc/74/26/62/582742662.db2.gz DSFFQVMSBXWRMK-JTQLQIEISA-N 0 0 198.262 1.758 10 30 ADEERN CC#CCOC(=O)c1ccc(C#N)cc1 744475398 582742694 /nfs/dbraw/zinc/74/26/94/582742694.db2.gz HFXPZHDIHBIRGZ-UHFFFAOYSA-N 0 0 199.209 1.738 10 30 ADEERN CC#CCOC(=O)c1cccc(O)c1 744477463 582742797 /nfs/dbraw/zinc/74/27/97/582742797.db2.gz JYOQCESXEQEFHV-UHFFFAOYSA-N 0 0 190.198 1.572 10 30 ADEERN C=CCCCOC(=O)[C@@H]1CCC[C@H]1O 745327589 582743154 /nfs/dbraw/zinc/74/31/54/582743154.db2.gz SRFSHFMLZNSMSH-NXEZZACHSA-N 0 0 198.262 1.657 10 30 ADEERN CC#CCOC(=O)c1n[nH]c(C)c1C 745043550 582743188 /nfs/dbraw/zinc/74/31/88/582743188.db2.gz RNUXCWJYMJJACU-UHFFFAOYSA-N 0 0 192.218 1.207 10 30 ADEERN N#CCOC(=O)[C@H]1Cc2ccccc21 745372540 582743240 /nfs/dbraw/zinc/74/32/40/582743240.db2.gz AWUXEIDVPPPCGE-JTQLQIEISA-N 0 0 187.198 1.393 10 30 ADEERN C=CCOCCCC(=O)OCC#CC 745529833 582743342 /nfs/dbraw/zinc/74/33/42/582743342.db2.gz DGRMHVCCEIFDHH-UHFFFAOYSA-N 0 0 196.246 1.536 10 30 ADEERN C=C(C)COC(=O)[C@H]1CCCCN1C 745078072 582743349 /nfs/dbraw/zinc/74/33/49/582743349.db2.gz AEEYRXYIMVMCJG-SNVBAGLBSA-N 0 0 197.278 1.590 10 30 ADEERN CC#CCOC(=O)[C@H](C)c1ccco1 745131049 582743360 /nfs/dbraw/zinc/74/33/60/582743360.db2.gz CHLMNEGAABMUIQ-SECBINFHSA-N 0 0 192.214 1.950 10 30 ADEERN C=CCOCCCC(=O)O[C@@H](C)C#N 745529826 582743389 /nfs/dbraw/zinc/74/33/89/582743389.db2.gz DDHNOJLOMVUYOM-VIFPVBQESA-N 0 0 197.234 1.424 10 30 ADEERN N#CCOC(=O)[C@@H]1Cc2ccccc21 745372541 582743462 /nfs/dbraw/zinc/74/34/62/582743462.db2.gz AWUXEIDVPPPCGE-SNVBAGLBSA-N 0 0 187.198 1.393 10 30 ADEERN C=CCCCOC(=O)[C@H]1CCC[C@H]1O 745327591 582743623 /nfs/dbraw/zinc/74/36/23/582743623.db2.gz SRFSHFMLZNSMSH-VHSXEESVSA-N 0 0 198.262 1.657 10 30 ADEERN C=CCCCOC(=O)[C@H]1CCC[C@@H]1O 745327590 582743749 /nfs/dbraw/zinc/74/37/49/582743749.db2.gz SRFSHFMLZNSMSH-UWVGGRQHSA-N 0 0 198.262 1.657 10 30 ADEERN C=CCOCCCC(=O)O[C@H](C)C#N 745529825 582743785 /nfs/dbraw/zinc/74/37/85/582743785.db2.gz DDHNOJLOMVUYOM-SECBINFHSA-N 0 0 197.234 1.424 10 30 ADEERN C=CCCCOC(=O)[C@@H]1CCC[C@@H]1O 745327592 582743822 /nfs/dbraw/zinc/74/38/22/582743822.db2.gz SRFSHFMLZNSMSH-ZJUUUORDSA-N 0 0 198.262 1.657 10 30 ADEERN CC#CCOC(=O)c1cnn(CC)c1 745038425 582743903 /nfs/dbraw/zinc/74/39/03/582743903.db2.gz CTDSSHZZUIKYPW-UHFFFAOYSA-N 0 0 192.218 1.083 10 30 ADEERN CC#CCOC(=O)[C@@H](C)c1ccco1 745131050 582743990 /nfs/dbraw/zinc/74/39/90/582743990.db2.gz CHLMNEGAABMUIQ-VIFPVBQESA-N 0 0 192.214 1.950 10 30 ADEERN C#CCN(CC)C(=O)C1=CCCCO1 746159027 582744994 /nfs/dbraw/zinc/74/49/94/582744994.db2.gz DCMTXNOGENFAIM-UHFFFAOYSA-N 0 0 193.246 1.162 10 30 ADEERN C#CCCNC(=O)CCn1cccc1 746261470 582745577 /nfs/dbraw/zinc/74/55/77/582745577.db2.gz WBYNENLIJGLTGY-UHFFFAOYSA-N 0 0 190.246 1.018 10 30 ADEERN C#CCN(CC)Cc1ncc(CC)o1 746456585 582745682 /nfs/dbraw/zinc/74/56/82/582745682.db2.gz AYVAQLWHQDJEOQ-UHFFFAOYSA-N 0 0 192.262 1.692 10 30 ADEERN C#CCN(CC)Cc1nc(C)c(C)o1 746457537 582745927 /nfs/dbraw/zinc/74/59/27/582745927.db2.gz HMBZOEFAABSBBI-UHFFFAOYSA-N 0 0 192.262 1.747 10 30 ADEERN C#CCOC(=O)Cc1ccc(C)cc1 746240486 582746156 /nfs/dbraw/zinc/74/61/56/582746156.db2.gz BAFJGJPCLFSPAW-UHFFFAOYSA-N 0 0 188.226 1.714 10 30 ADEERN C#CCN(CC)Cc1cc(C)on1 746456598 582746238 /nfs/dbraw/zinc/74/62/38/582746238.db2.gz BETUTGOKKYPGFT-UHFFFAOYSA-N 0 0 178.235 1.438 10 30 ADEERN C#CCCNC(=O)N(C)CCC1CC1 746728343 582746918 /nfs/dbraw/zinc/74/69/18/582746918.db2.gz MSPDXCVCEZPGOC-UHFFFAOYSA-N 0 0 194.278 1.451 10 30 ADEERN C#CCNC(=O)CCc1ccc(C)o1 746582315 582747633 /nfs/dbraw/zinc/74/76/33/582747633.db2.gz UXYFUMRSFAJCRT-UHFFFAOYSA-N 0 0 191.230 1.270 10 30 ADEERN Cc1ccc(CCC(=O)OCC#N)o1 747037093 582747885 /nfs/dbraw/zinc/74/78/85/582747885.db2.gz XWRUBPKZDOIBEX-UHFFFAOYSA-N 0 0 193.202 1.587 10 30 ADEERN C#CCCNC(=O)[C@H]1CC12CCCC2 747306370 582747991 /nfs/dbraw/zinc/74/79/91/582747991.db2.gz JYTYWMRPGHJGQD-SNVBAGLBSA-N 0 0 191.274 1.706 10 30 ADEERN C#CC[C@@H](OC(=O)COCC)C(C)C 747189427 582748017 /nfs/dbraw/zinc/74/80/17/582748017.db2.gz LMAASWBPLSTHDE-SNVBAGLBSA-N 0 0 198.262 1.614 10 30 ADEERN CCN(C)C(=O)C#Cc1ccccc1 747204433 582748026 /nfs/dbraw/zinc/74/80/26/582748026.db2.gz FDRVCUZJCHZQKD-UHFFFAOYSA-N 0 0 187.242 1.516 10 30 ADEERN C#CC[C@H](OC(=O)[C@@H](C)OC)C(C)C 747193786 582748234 /nfs/dbraw/zinc/74/82/34/582748234.db2.gz HIZWLEDIVPCGLY-ZJUUUORDSA-N 0 0 198.262 1.612 10 30 ADEERN C=CCN(C(=O)c1ccon1)C(C)C 747226569 582748303 /nfs/dbraw/zinc/74/83/03/582748303.db2.gz HJSOJGKSVBGQFX-UHFFFAOYSA-N 0 0 194.234 1.711 10 30 ADEERN C#CCCNC(=O)[C@@H]1CC12CCCC2 747306369 582748371 /nfs/dbraw/zinc/74/83/71/582748371.db2.gz JYTYWMRPGHJGQD-JTQLQIEISA-N 0 0 191.274 1.706 10 30 ADEERN C#CC[C@H](OC(=O)COCC)C(C)C 747189426 582748376 /nfs/dbraw/zinc/74/83/76/582748376.db2.gz LMAASWBPLSTHDE-JTQLQIEISA-N 0 0 198.262 1.614 10 30 ADEERN C=CCCCOC(=O)[C@@H](C)NC(C)=O 747138659 582748378 /nfs/dbraw/zinc/74/83/78/582748378.db2.gz IAHSNSNXERTGJT-MRVPVSSYSA-N 0 0 199.250 1.020 10 30 ADEERN C#CC[C@H](OC(=O)[C@H](C)OC)C(C)C 747193783 582748426 /nfs/dbraw/zinc/74/84/26/582748426.db2.gz HIZWLEDIVPCGLY-UWVGGRQHSA-N 0 0 198.262 1.612 10 30 ADEERN C#CC[C@@H](OC(=O)[C@H](C)OC)C(C)C 747193784 582748447 /nfs/dbraw/zinc/74/84/47/582748447.db2.gz HIZWLEDIVPCGLY-VHSXEESVSA-N 0 0 198.262 1.612 10 30 ADEERN C#CC[C@@H](OC(=O)[C@@H](C)OC)C(C)C 747193781 582748541 /nfs/dbraw/zinc/74/85/41/582748541.db2.gz HIZWLEDIVPCGLY-NXEZZACHSA-N 0 0 198.262 1.612 10 30 ADEERN C#CCOC(=O)CCc1ccc(C)o1 747036344 582748553 /nfs/dbraw/zinc/74/85/53/582748553.db2.gz PUOYPXAWLWLQCM-UHFFFAOYSA-N 0 0 192.214 1.697 10 30 ADEERN CCC(=O)OCc1ccnc(C#N)c1 746967633 582748635 /nfs/dbraw/zinc/74/86/35/582748635.db2.gz YTWWQYNFTDPUFG-UHFFFAOYSA-N 0 0 190.202 1.406 10 30 ADEERN C[C@@H]1C[C@H]1NC(=O)C#Cc1ccccc1 747380767 582749294 /nfs/dbraw/zinc/74/92/94/582749294.db2.gz SAEPYZBPJCLPDI-ZYHUDNBSSA-N 0 0 199.253 1.563 10 30 ADEERN C=CCOCC(=O)O[C@@H](C)C1CCC1 747486395 582749439 /nfs/dbraw/zinc/74/94/39/582749439.db2.gz KMJNUHBJURFOOR-VIFPVBQESA-N 0 0 198.262 1.921 10 30 ADEERN C#CCN(CC#C)Cc1ccc(C)cn1 747618689 582749497 /nfs/dbraw/zinc/74/94/97/582749497.db2.gz BKEODWWXTMPLOL-UHFFFAOYSA-N 0 0 198.269 1.458 10 30 ADEERN CN(C(=O)C#Cc1ccccc1)C1CC1 747358656 582749503 /nfs/dbraw/zinc/74/95/03/582749503.db2.gz CFISXVIQYYPKHN-UHFFFAOYSA-N 0 0 199.253 1.659 10 30 ADEERN C#CCN(CC#C)Cc1cnccc1C 747619603 582749512 /nfs/dbraw/zinc/74/95/12/582749512.db2.gz PXVJMWZGYKHAFX-UHFFFAOYSA-N 0 0 198.269 1.458 10 30 ADEERN O=C(C#Cc1ccccc1)N1CCC1 747349648 582749534 /nfs/dbraw/zinc/74/95/34/582749534.db2.gz GYZQLWQGXJQPNK-UHFFFAOYSA-N 0 0 185.226 1.270 10 30 ADEERN CC(C)[C@@H](C#N)OC(=O)c1ccoc1 747743757 582749784 /nfs/dbraw/zinc/74/97/84/582749784.db2.gz SBIGWXUZQOIMID-SECBINFHSA-N 0 0 193.202 1.985 10 30 ADEERN N#C[C@@H](OC(=O)C1=COCC1)C1CC1 747788726 582749794 /nfs/dbraw/zinc/74/97/94/582749794.db2.gz RVJHNEQXJQGXIJ-SECBINFHSA-N 0 0 193.202 1.136 10 30 ADEERN N#C[C@H](OC(=O)c1ccco1)C1CC1 747785902 582749800 /nfs/dbraw/zinc/74/98/00/582749800.db2.gz JPYYDWSKEWHQAB-VIFPVBQESA-N 0 0 191.186 1.739 10 30 ADEERN N#C[C@H](OC(=O)c1ccoc1)C1CC1 747785964 582749807 /nfs/dbraw/zinc/74/98/07/582749807.db2.gz LPTIEWDVYWIPTI-VIFPVBQESA-N 0 0 191.186 1.739 10 30 ADEERN C#C[C@H](C)OC(=O)c1cnccc1C 747808393 582749810 /nfs/dbraw/zinc/74/98/10/582749810.db2.gz YKYAHUYOGGTWCQ-VIFPVBQESA-N 0 0 189.214 1.569 10 30 ADEERN N#C[C@@H](OC(=O)c1ccoc1)C1CC1 747785963 582749992 /nfs/dbraw/zinc/74/99/92/582749992.db2.gz LPTIEWDVYWIPTI-SECBINFHSA-N 0 0 191.186 1.739 10 30 ADEERN N#C[C@H](OC(=O)C1CC=CC1)C1CC1 747786320 582750026 /nfs/dbraw/zinc/75/00/26/582750026.db2.gz OLZYHSOBEYFZIU-JTQLQIEISA-N 0 0 191.230 1.798 10 30 ADEERN CC(C)[C@H](C#N)OC(=O)c1ccoc1 747743760 582750084 /nfs/dbraw/zinc/75/00/84/582750084.db2.gz SBIGWXUZQOIMID-VIFPVBQESA-N 0 0 193.202 1.985 10 30 ADEERN CC(C)[C@H](C#N)OC(=O)C1=COCC1 747745028 582750100 /nfs/dbraw/zinc/75/01/00/582750100.db2.gz XHASVNPLNZWNCI-VIFPVBQESA-N 0 0 195.218 1.382 10 30 ADEERN C=CCCC(=O)OCc1cncn1C 747782856 582750117 /nfs/dbraw/zinc/75/01/17/582750117.db2.gz LTYUMRJKGMDUBU-UHFFFAOYSA-N 0 0 194.234 1.430 10 30 ADEERN N#C[C@@H](OC(=O)c1ccco1)C1CC1 747785896 582750189 /nfs/dbraw/zinc/75/01/89/582750189.db2.gz JPYYDWSKEWHQAB-SECBINFHSA-N 0 0 191.186 1.739 10 30 ADEERN C#CCNC(=O)c1ccc(C#N)cc1C 747725551 582750272 /nfs/dbraw/zinc/75/02/72/582750272.db2.gz MHOJMSYFOYZNHJ-UHFFFAOYSA-N 0 0 198.225 1.230 10 30 ADEERN CC(C)[C@@H](C#N)OC(=O)C1=COCC1 747745027 582750280 /nfs/dbraw/zinc/75/02/80/582750280.db2.gz XHASVNPLNZWNCI-SECBINFHSA-N 0 0 195.218 1.382 10 30 ADEERN N#C[C@H](OC(=O)C1=COCC1)C1CC1 747788728 582750289 /nfs/dbraw/zinc/75/02/89/582750289.db2.gz RVJHNEQXJQGXIJ-VIFPVBQESA-N 0 0 193.202 1.136 10 30 ADEERN N#C[C@@H](OC(=O)C1CC=CC1)C1CC1 747786325 582750352 /nfs/dbraw/zinc/75/03/52/582750352.db2.gz OLZYHSOBEYFZIU-SNVBAGLBSA-N 0 0 191.230 1.798 10 30 ADEERN CONC(=O)c1ccc(C#N)cc1C 747769066 582750354 /nfs/dbraw/zinc/75/03/54/582750354.db2.gz JNIYPFCYHXVQDJ-UHFFFAOYSA-N 0 0 190.202 1.158 10 30 ADEERN C#C[C@@H](C)OC(=O)c1cnccc1C 747808392 582750433 /nfs/dbraw/zinc/75/04/33/582750433.db2.gz YKYAHUYOGGTWCQ-SECBINFHSA-N 0 0 189.214 1.569 10 30 ADEERN C=CCCCC(=O)OCC1(C)COC1 748239450 582751941 /nfs/dbraw/zinc/75/19/41/582751941.db2.gz GTEGWDBKYNYOFQ-UHFFFAOYSA-N 0 0 198.262 1.922 10 30 ADEERN C=CCCCC(=O)N[C@@H]1CCCOC1 748309451 582751965 /nfs/dbraw/zinc/75/19/65/582751965.db2.gz HSBOMQHSXRHRRX-SNVBAGLBSA-N 0 0 197.278 1.638 10 30 ADEERN C=CCCCC(=O)OCC(=O)C1CC1 748227480 582751978 /nfs/dbraw/zinc/75/19/78/582751978.db2.gz SSIBMGSKEUSPMH-UHFFFAOYSA-N 0 0 196.246 1.865 10 30 ADEERN C=CCCCC(=O)N[C@H]1CCCOC1 748309450 582752147 /nfs/dbraw/zinc/75/21/47/582752147.db2.gz HSBOMQHSXRHRRX-JTQLQIEISA-N 0 0 197.278 1.638 10 30 ADEERN C=CCCCC(=O)N(CC)CCOC 748297123 582752305 /nfs/dbraw/zinc/75/23/05/582752305.db2.gz BKJIWNYEPSFQCK-UHFFFAOYSA-N 0 0 199.294 1.838 10 30 ADEERN C=CCCCC(=O)N1CCCOCC1 748299714 582752525 /nfs/dbraw/zinc/75/25/25/582752525.db2.gz GJNVLNDNMMBEQA-UHFFFAOYSA-N 0 0 197.278 1.592 10 30 ADEERN C=CCCCC(=O)N[C@@H](C#N)C1CC1 748539056 582752795 /nfs/dbraw/zinc/75/27/95/582752795.db2.gz KKGOWUBTBRMOTM-JTQLQIEISA-N 0 0 192.262 1.761 10 30 ADEERN C=CCCC(=O)O[C@H](COC)C1CC1 748932590 582752993 /nfs/dbraw/zinc/75/29/93/582752993.db2.gz NNFPEDXJRYTGDH-SNVBAGLBSA-N 0 0 198.262 1.921 10 30 ADEERN C#CCOC(=O)c1ccc(C#N)cc1C 748420437 582753196 /nfs/dbraw/zinc/75/31/96/582753196.db2.gz PCIZXCCDXSNFGK-UHFFFAOYSA-N 0 0 199.209 1.657 10 30 ADEERN C=CCCCC(=O)N[C@H](C#N)C1CC1 748539062 582753223 /nfs/dbraw/zinc/75/32/23/582753223.db2.gz KKGOWUBTBRMOTM-SNVBAGLBSA-N 0 0 192.262 1.761 10 30 ADEERN C=CCCCC(=O)N(C)[C@@H]1CCOC1 748539688 582753349 /nfs/dbraw/zinc/75/33/49/582753349.db2.gz UCRKQBAYVPSRTB-SNVBAGLBSA-N 0 0 197.278 1.590 10 30 ADEERN COCCON=Cc1ccc(C#N)o1 748789451 582753365 /nfs/dbraw/zinc/75/33/65/582753365.db2.gz HQQVWPZXNGPUPW-UHFFFAOYSA-N 0 0 194.190 1.148 10 30 ADEERN C=CCCC(=O)O[C@@H](COC)C1CC1 748932589 582753614 /nfs/dbraw/zinc/75/36/14/582753614.db2.gz NNFPEDXJRYTGDH-JTQLQIEISA-N 0 0 198.262 1.921 10 30 ADEERN C=CCCCC(=O)N(C)[C@H]1CCOC1 748539685 582753642 /nfs/dbraw/zinc/75/36/42/582753642.db2.gz UCRKQBAYVPSRTB-JTQLQIEISA-N 0 0 197.278 1.590 10 30 ADEERN COCCON=C(C)c1ccccn1 748790876 582753869 /nfs/dbraw/zinc/75/38/69/582753869.db2.gz BJSHCEJMXYUDTE-UHFFFAOYSA-N 0 0 194.234 1.469 10 30 ADEERN C#CCN(CC)Cc1csc(C)n1 749154590 582754156 /nfs/dbraw/zinc/75/41/56/582754156.db2.gz DFUZOHSRNMPSNY-UHFFFAOYSA-N 0 0 194.303 1.907 10 30 ADEERN C=CCCCC(=O)OCCC(=O)NC 749045554 582754169 /nfs/dbraw/zinc/75/41/69/582754169.db2.gz ACUXVCDTNJILGQ-UHFFFAOYSA-N 0 0 199.250 1.022 10 30 ADEERN C=CCN(C(=O)C[C@H](C)OC)C(C)C 749482307 582754641 /nfs/dbraw/zinc/75/46/41/582754641.db2.gz FLFOIKPLYRKFNS-JTQLQIEISA-N 0 0 199.294 1.834 10 30 ADEERN C=CCN(C(=O)C[C@@H](C)OC)C(C)C 749482308 582755072 /nfs/dbraw/zinc/75/50/72/582755072.db2.gz FLFOIKPLYRKFNS-SNVBAGLBSA-N 0 0 199.294 1.834 10 30 ADEERN C#CCN(CCC#N)Cc1ccccn1 749800920 582755237 /nfs/dbraw/zinc/75/52/37/582755237.db2.gz BEQPUHQNSWFBQW-UHFFFAOYSA-N 0 0 199.257 1.430 10 30 ADEERN Cc1ccc(N=NC(C)CCO)nc1 749855587 582755776 /nfs/dbraw/zinc/75/57/76/582755776.db2.gz QCLHFRQUWDQKHK-UHFFFAOYSA-N 0 0 193.250 1.560 10 30 ADEERN CC(CCO)N=Nc1ccc(F)cn1 749857588 582756058 /nfs/dbraw/zinc/75/60/58/582756058.db2.gz CDYSATXJLDAVBU-UHFFFAOYSA-N 0 0 197.213 1.391 10 30 ADEERN C#CCOC(=O)Cc1cccc(C#N)c1 750431639 582757021 /nfs/dbraw/zinc/75/70/21/582757021.db2.gz UOXYOLCGRXUPDY-UHFFFAOYSA-N 0 0 199.209 1.277 10 30 ADEERN C=CCOCC(=O)OCC1CC=CC1 750360393 582757052 /nfs/dbraw/zinc/75/70/52/582757052.db2.gz MKHTVQOPVPFYJF-UHFFFAOYSA-N 0 0 196.246 1.698 10 30 ADEERN C=CCN(Cc1nncn1C)C(C)C 750517492 582757592 /nfs/dbraw/zinc/75/75/92/582757592.db2.gz GAMCSLLLKZHIGS-UHFFFAOYSA-N 0 0 194.282 1.212 10 30 ADEERN CC#CCOC(=O)c1ncccc1C 750515304 582757756 /nfs/dbraw/zinc/75/77/56/582757756.db2.gz BNFLQOGCVWSUSN-UHFFFAOYSA-N 0 0 189.214 1.570 10 30 ADEERN CCCOCC(=O)O[C@@H](C#N)C(C)C 750647169 582757982 /nfs/dbraw/zinc/75/79/82/582757982.db2.gz JSYLNOLAZKEUHQ-VIFPVBQESA-N 0 0 199.250 1.504 10 30 ADEERN CC(C)OCC(=O)O[C@H](C#N)C(C)C 750648440 582758054 /nfs/dbraw/zinc/75/80/54/582758054.db2.gz 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582832389 /nfs/dbraw/zinc/83/23/89/582832389.db2.gz NHRDBOAKAAVQPI-SCZZXKLOSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](OC(=O)c1cocn1)C1CC1 767516599 582832421 /nfs/dbraw/zinc/83/24/21/582832421.db2.gz UVCDPCCKIBAWQH-SECBINFHSA-N 0 0 191.186 1.243 10 30 ADEERN C#C[C@@H](OC(=O)[C@H](C)OCC)C1CC1 767524163 582832440 /nfs/dbraw/zinc/83/24/40/582832440.db2.gz NHRDBOAKAAVQPI-WCBMZHEXSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](OC(=O)C[C@@H](C)OC)C1CC1 767525233 582832456 /nfs/dbraw/zinc/83/24/56/582832456.db2.gz WBKREAPILARASI-PSASIEDQSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](OC(=O)[C@H](CC)OC)C1CC1 767525264 582832481 /nfs/dbraw/zinc/83/24/81/582832481.db2.gz WQOWIUSRGCHDDW-ZJUUUORDSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](OC(=O)COC(C)C)C1CC1 767523403 582832483 /nfs/dbraw/zinc/83/24/83/582832483.db2.gz KVMCZPMSVBZSTP-SNVBAGLBSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](OC(=O)[C@@H](CC)OC)C1CC1 767525260 582832529 /nfs/dbraw/zinc/83/25/29/582832529.db2.gz 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/nfs/dbraw/zinc/83/28/54/582832854.db2.gz HWPVFYDNPUOVRP-VIFPVBQESA-N 0 0 196.246 1.557 10 30 ADEERN COCCON=Cc1cc(C)oc1C 767900192 582833045 /nfs/dbraw/zinc/83/30/45/582833045.db2.gz GJIDVBIDXHIXIN-UHFFFAOYSA-N 0 0 197.234 1.893 10 30 ADEERN C#C[C@@H](CC)OC(=O)C1=COCCC1 768059348 582833499 /nfs/dbraw/zinc/83/34/99/582833499.db2.gz LSFWWOJNGWWFNK-JTQLQIEISA-N 0 0 194.230 1.636 10 30 ADEERN C#C[C@H](CC)OC(=O)c1cccnc1 768050378 582833473 /nfs/dbraw/zinc/83/34/73/582833473.db2.gz QUHIEVPTACMNTN-SNVBAGLBSA-N 0 0 189.214 1.650 10 30 ADEERN C#C[C@@H](CC)OC(=O)COCCCC 768061344 582833490 /nfs/dbraw/zinc/83/34/90/582833490.db2.gz KEOGLGJBSQKQSD-JTQLQIEISA-N 0 0 198.262 1.758 10 30 ADEERN C#C[C@H](CC)OC(=O)Cc1ccco1 768061304 582833492 /nfs/dbraw/zinc/83/34/92/582833492.db2.gz JCTFQSIRKNYCGC-SECBINFHSA-N 0 0 192.214 1.777 10 30 ADEERN C#C[C@@H](CC)OC(=O)c1cccnc1 768050375 582833493 /nfs/dbraw/zinc/83/34/93/582833493.db2.gz QUHIEVPTACMNTN-JTQLQIEISA-N 0 0 189.214 1.650 10 30 ADEERN 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768048304 582833728 /nfs/dbraw/zinc/83/37/28/582833728.db2.gz MDNBCYJCSMXQLK-NXEZZACHSA-N 0 0 196.246 1.368 10 30 ADEERN C#C[C@@H](CC)OC(=O)Cc1ccco1 768061305 582833731 /nfs/dbraw/zinc/83/37/31/582833731.db2.gz JCTFQSIRKNYCGC-VIFPVBQESA-N 0 0 192.214 1.777 10 30 ADEERN C#C[C@@H](CC)OC(=O)[C@@]1(C)CCOC1 768048214 582833746 /nfs/dbraw/zinc/83/37/46/582833746.db2.gz JBFAGQAMZRKFKG-ONGXEEELSA-N 0 0 196.246 1.368 10 30 ADEERN C#C[C@H](CC)OC(=O)C[C@@H]1CCCO1 768058229 582833785 /nfs/dbraw/zinc/83/37/85/582833785.db2.gz GBYQHGYGBBGSRC-ZJUUUORDSA-N 0 0 196.246 1.511 10 30 ADEERN C#C[C@H](CC)OC(=O)c1ncoc1C 768063648 582833813 /nfs/dbraw/zinc/83/38/13/582833813.db2.gz UBLNOPRZZHAAEB-MRVPVSSYSA-N 0 0 193.202 1.552 10 30 ADEERN C#C[C@H](CC)OC(=O)[C@H]1C[C@H]1OCC 768057271 582833837 /nfs/dbraw/zinc/83/38/37/582833837.db2.gz WBAGEBXPOYHGJK-KXUCPTDWSA-N 0 0 196.246 1.366 10 30 ADEERN C#C[C@@H](CC)OC(=O)C[C@@H]1CCCO1 768058227 582833864 /nfs/dbraw/zinc/83/38/64/582833864.db2.gz 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C#C[C@H](C)OC(=O)COC1(C)CCC1 772975880 582852943 /nfs/dbraw/zinc/85/29/43/582852943.db2.gz OJFCTKYGKJAKJL-VIFPVBQESA-N 0 0 196.246 1.511 10 30 ADEERN C#C[C@@H](C)NC(=O)CCOCC(C)C 772969142 582852954 /nfs/dbraw/zinc/85/29/54/582852954.db2.gz MVZRFIMKPXMXMQ-SNVBAGLBSA-N 0 0 197.278 1.187 10 30 ADEERN C[C@H](C#N)OC(=O)COC1(C)CCC1 773205138 582853103 /nfs/dbraw/zinc/85/31/03/582853103.db2.gz BFNVTXFXYDJRJY-MRVPVSSYSA-N 0 0 197.234 1.401 10 30 ADEERN C=C(CC)COC(=O)c1cnccn1 773430166 582853386 /nfs/dbraw/zinc/85/33/86/582853386.db2.gz GTRTYTVYLAFJNP-UHFFFAOYSA-N 0 0 192.218 1.600 10 30 ADEERN C[C@@H](C#N)OC(=O)COC1(C)CCC1 773205140 582853407 /nfs/dbraw/zinc/85/34/07/582853407.db2.gz BFNVTXFXYDJRJY-QMMMGPOBSA-N 0 0 197.234 1.401 10 30 ADEERN C#CCCNC(=O)COC1(C)CCC1 773061089 582853470 /nfs/dbraw/zinc/85/34/70/582853470.db2.gz VWPFTKCSTGOUIJ-UHFFFAOYSA-N 0 0 195.262 1.085 10 30 ADEERN C#CC(C)(C)NC(=O)[C@H]1C[C@H]1C(C)C 772992746 582853498 /nfs/dbraw/zinc/85/34/98/582853498.db2.gz MMCZGMLYIHJNEU-UWVGGRQHSA-N 0 0 193.290 1.807 10 30 ADEERN C=C(CC)COC(=O)C1(CC)COC1 773528928 582854418 /nfs/dbraw/zinc/85/44/18/582854418.db2.gz HXWCSHBTVDGLEH-UHFFFAOYSA-N 0 0 198.262 1.922 10 30 ADEERN C#CC(C)(C)NC(=O)[C@H]1C[C@@H]1C(C)C 772992752 582853628 /nfs/dbraw/zinc/85/36/28/582853628.db2.gz MMCZGMLYIHJNEU-ZJUUUORDSA-N 0 0 193.290 1.807 10 30 ADEERN C#CC(C)(C)NC(=O)[C@@H]1C[C@H]1C(C)C 772992749 582853657 /nfs/dbraw/zinc/85/36/57/582853657.db2.gz MMCZGMLYIHJNEU-VHSXEESVSA-N 0 0 193.290 1.807 10 30 ADEERN C[C@H]1CC(=NN[C@H](C)CC#N)CCO1 773210768 582853659 /nfs/dbraw/zinc/85/36/59/582853659.db2.gz XZZLNFTVMJVXFY-BDAKNGLRSA-N 0 0 195.266 1.433 10 30 ADEERN C[C@@H](CC#N)NN=C1CCO[C@H](C)C1 773210769 582853679 /nfs/dbraw/zinc/85/36/79/582853679.db2.gz XZZLNFTVMJVXFY-DTWKUNHWSA-N 0 0 195.266 1.433 10 30 ADEERN C#CCCCCc1nc(N(C)C)no1 773178098 582853681 /nfs/dbraw/zinc/85/36/81/582853681.db2.gz RNYJFAJRJIZIRF-UHFFFAOYSA-N 0 0 193.250 1.482 10 30 ADEERN C#CC(C)(C)NC(=O)[C@@H]1C[C@@H]1C(C)C 772992745 582853815 /nfs/dbraw/zinc/85/38/15/582853815.db2.gz MMCZGMLYIHJNEU-NXEZZACHSA-N 0 0 193.290 1.807 10 30 ADEERN C[C@@H](CC#N)NN=C1CCO[C@@H](C)C1 773210771 582853869 /nfs/dbraw/zinc/85/38/69/582853869.db2.gz XZZLNFTVMJVXFY-IUCAKERBSA-N 0 0 195.266 1.433 10 30 ADEERN C#CCN(CC#C)C(=O)OCC1CC1 773348616 582853897 /nfs/dbraw/zinc/85/38/97/582853897.db2.gz LPJOLGOIZMXZHE-UHFFFAOYSA-N 0 0 191.230 1.101 10 30 ADEERN C=C(CC)COC(=O)[C@H]1CCC(=O)O1 773544072 582854319 /nfs/dbraw/zinc/85/43/19/582854319.db2.gz XTYLBBVPJQUYOA-MRVPVSSYSA-N 0 0 198.218 1.201 10 30 ADEERN C#C[C@H](C)NC(=O)NCCCC1CC1 773586279 582854384 /nfs/dbraw/zinc/85/43/84/582854384.db2.gz ALZHEIHRHNJLSL-VIFPVBQESA-N 0 0 194.278 1.498 10 30 ADEERN CC#CCOC(=O)C#Cc1ccccc1 773457124 582854396 /nfs/dbraw/zinc/85/43/96/582854396.db2.gz BCIRIXYYQMALLR-UHFFFAOYSA-N 0 0 198.221 1.605 10 30 ADEERN C=C(CC)COC(=O)C[C@@H]1CCOC1 773513653 582854397 /nfs/dbraw/zinc/85/43/97/582854397.db2.gz HYZJZBWGHYSFEN-JTQLQIEISA-N 0 0 198.262 1.922 10 30 ADEERN C=C(CC)COC(=O)[C@@H]1CCC[C@@H]1O 773521993 582854399 /nfs/dbraw/zinc/85/43/99/582854399.db2.gz JRMQYOZRQVAHOU-ZJUUUORDSA-N 0 0 198.262 1.657 10 30 ADEERN C=C(CC)COC(=O)[C@@H]1CCCOC1 773504748 582854461 /nfs/dbraw/zinc/85/44/61/582854461.db2.gz HFFFZQJRANDMPG-SNVBAGLBSA-N 0 0 198.262 1.922 10 30 ADEERN C=C(CC)COC(=O)[C@@H]1CCC[C@H]1O 773521988 582854652 /nfs/dbraw/zinc/85/46/52/582854652.db2.gz JRMQYOZRQVAHOU-NXEZZACHSA-N 0 0 198.262 1.657 10 30 ADEERN C=C(CC)COC(=O)[C@H]1CCC[C@H]1O 773521991 582854683 /nfs/dbraw/zinc/85/46/83/582854683.db2.gz JRMQYOZRQVAHOU-VHSXEESVSA-N 0 0 198.262 1.657 10 30 ADEERN C=C(CC)COC(=O)[C@H]1CCC[C@@H]1O 773521990 582854719 /nfs/dbraw/zinc/85/47/19/582854719.db2.gz JRMQYOZRQVAHOU-UWVGGRQHSA-N 0 0 198.262 1.657 10 30 ADEERN C=C(CC)COC(=O)[C@H]1CCCOC1 773504747 582854725 /nfs/dbraw/zinc/85/47/25/582854725.db2.gz HFFFZQJRANDMPG-JTQLQIEISA-N 0 0 198.262 1.922 10 30 ADEERN C#C[C@@H](C)NC(=O)NCCCC1CC1 773586277 582854860 /nfs/dbraw/zinc/85/48/60/582854860.db2.gz ALZHEIHRHNJLSL-SECBINFHSA-N 0 0 194.278 1.498 10 30 ADEERN CC(=O)c1ccc(C(=O)OCC#N)o1 773691193 582855218 /nfs/dbraw/zinc/85/52/18/582855218.db2.gz GTWUARDJNTUVGZ-UHFFFAOYSA-N 0 0 193.158 1.163 10 30 ADEERN C#CCCCCC(=O)OCC(=O)CC 773634554 582855257 /nfs/dbraw/zinc/85/52/57/582855257.db2.gz AUOXBKGEGVWQGG-UHFFFAOYSA-N 0 0 196.246 1.702 10 30 ADEERN C#CCCCCC(=O)O[C@H](C)C(C)=O 773634608 582855271 /nfs/dbraw/zinc/85/52/71/582855271.db2.gz CTIHGPYTSLPPFT-SNVBAGLBSA-N 0 0 196.246 1.701 10 30 ADEERN C#CCCCCC(=O)O[C@@H](C)C(C)=O 773634607 582855456 /nfs/dbraw/zinc/85/54/56/582855456.db2.gz CTIHGPYTSLPPFT-JTQLQIEISA-N 0 0 196.246 1.701 10 30 ADEERN C#CCCNC(=O)[C@H]1C[C@]1(C)C(C)C 773823472 582855909 /nfs/dbraw/zinc/85/59/09/582855909.db2.gz RAFDXBZEKVCLGV-ZYHUDNBSSA-N 0 0 193.290 1.808 10 30 ADEERN C#CCCNC(=O)[C@@H]1C[C@]1(C)C(C)C 773823464 582855847 /nfs/dbraw/zinc/85/58/47/582855847.db2.gz RAFDXBZEKVCLGV-CMPLNLGQSA-N 0 0 193.290 1.808 10 30 ADEERN C#CCCCCC(=O)O[C@@H](C)COC 773778948 582855926 /nfs/dbraw/zinc/85/59/26/582855926.db2.gz HLKYKXFWRITLMH-JTQLQIEISA-N 0 0 198.262 1.758 10 30 ADEERN CC[C@H]1CCCN(C(=O)C=NOC)C1 773775467 582855956 /nfs/dbraw/zinc/85/59/56/582855956.db2.gz DGVMZBHTPSVFEX-VIFPVBQESA-N 0 0 198.266 1.267 10 30 ADEERN C#CCCNC(=O)[C@@H]1C[C@@]1(C)C(C)C 773823467 582855961 /nfs/dbraw/zinc/85/59/61/582855961.db2.gz RAFDXBZEKVCLGV-JQWIXIFHSA-N 0 0 193.290 1.808 10 30 ADEERN C#CCCCCC(=O)OC[C@H](C)OC 773800396 582855966 /nfs/dbraw/zinc/85/59/66/582855966.db2.gz IENTXHXBABGQJD-JTQLQIEISA-N 0 0 198.262 1.758 10 30 ADEERN C#CCCCCC(=O)O[C@H](C)COC 773779486 582856005 /nfs/dbraw/zinc/85/60/05/582856005.db2.gz HLKYKXFWRITLMH-SNVBAGLBSA-N 0 0 198.262 1.758 10 30 ADEERN CC#CCOC(=O)Cc1cccnc1 773865375 582856008 /nfs/dbraw/zinc/85/60/08/582856008.db2.gz WTTYCJRXMZEQCX-UHFFFAOYSA-N 0 0 189.214 1.191 10 30 ADEERN CC[C@@H]1CCCN(C(=O)C=NOC)C1 773775465 582856085 /nfs/dbraw/zinc/85/60/85/582856085.db2.gz DGVMZBHTPSVFEX-SECBINFHSA-N 0 0 198.266 1.267 10 30 ADEERN C#CCCCCC(=O)OC[C@H](C)C#N 773804471 582856135 /nfs/dbraw/zinc/85/61/35/582856135.db2.gz VUEUBRFCSOMNKB-SNVBAGLBSA-N 0 0 193.246 1.883 10 30 ADEERN C#CCCCCC(=O)OC[C@@H](C)C#N 773804459 582856276 /nfs/dbraw/zinc/85/62/76/582856276.db2.gz VUEUBRFCSOMNKB-JTQLQIEISA-N 0 0 193.246 1.883 10 30 ADEERN C#CCCCCC(=O)OC[C@@H](C)OC 773800401 582856282 /nfs/dbraw/zinc/85/62/82/582856282.db2.gz IENTXHXBABGQJD-SNVBAGLBSA-N 0 0 198.262 1.758 10 30 ADEERN C#CCCNC(=O)[C@H]1C[C@@]1(C)C(C)C 773823470 582856289 /nfs/dbraw/zinc/85/62/89/582856289.db2.gz RAFDXBZEKVCLGV-PWSUYJOCSA-N 0 0 193.290 1.808 10 30 ADEERN C=C[C@@H](C)OC(=O)Cc1ccnn1C 774224183 582857373 /nfs/dbraw/zinc/85/73/73/582857373.db2.gz IGMAQYXZQGOMNP-MRVPVSSYSA-N 0 0 194.234 1.080 10 30 ADEERN C#CCCOC(=O)c1ccnn1CC 773997750 582856752 /nfs/dbraw/zinc/85/67/52/582856752.db2.gz GWHBZHYAHZSTJZ-UHFFFAOYSA-N 0 0 192.218 1.083 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H]1CCOC[C@@H]1C 774109930 582857397 /nfs/dbraw/zinc/85/73/97/582857397.db2.gz ITJJUPXTROOSFR-LPEHRKFASA-N 0 0 196.246 1.224 10 30 ADEERN C=CCCOC(=O)c1ccnn1CC 773997792 582857006 /nfs/dbraw/zinc/85/70/06/582857006.db2.gz HOYZNWUNIJXWJY-UHFFFAOYSA-N 0 0 194.234 1.636 10 30 ADEERN C=CCOC(=O)c1coc(COC)n1 773995888 582857052 /nfs/dbraw/zinc/85/70/52/582857052.db2.gz HWRXDBQCUUXVMC-UHFFFAOYSA-N 0 0 197.190 1.164 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H]1CCOC[C@@H]1C 774109926 582857418 /nfs/dbraw/zinc/85/74/18/582857418.db2.gz ITJJUPXTROOSFR-GUBZILKMSA-N 0 0 196.246 1.224 10 30 ADEERN C=CCOC(=O)c1coc(OCC)n1 773995880 582857166 /nfs/dbraw/zinc/85/71/66/582857166.db2.gz HQNGFVUILIVYIH-UHFFFAOYSA-N 0 0 197.190 1.416 10 30 ADEERN C#C[C@H](C)OC(=O)c1ccnn1CC 774107116 582857340 /nfs/dbraw/zinc/85/73/40/582857340.db2.gz VEDUIFKZZOYZMB-QMMMGPOBSA-N 0 0 192.218 1.082 10 30 ADEERN C[C@@H](C#N)COC(=O)Cc1ccoc1 774214127 582857473 /nfs/dbraw/zinc/85/74/73/582857473.db2.gz FBJIQNQDCFIBKQ-QMMMGPOBSA-N 0 0 193.202 1.525 10 30 ADEERN CC(C)(C#N)OC(=O)Cc1ccoc1 774190534 582857496 /nfs/dbraw/zinc/85/74/96/582857496.db2.gz BYLNZSOSOMDBES-UHFFFAOYSA-N 0 0 193.202 1.667 10 30 ADEERN C=C[C@H](C)OC(=O)Cc1ccnn1C 774224185 582857530 /nfs/dbraw/zinc/85/75/30/582857530.db2.gz IGMAQYXZQGOMNP-QMMMGPOBSA-N 0 0 194.234 1.080 10 30 ADEERN C=C[C@H](C)OC(=O)[C@H]1CCOC[C@@H]1C 774231629 582857593 /nfs/dbraw/zinc/85/75/93/582857593.db2.gz XEHKEFNCFVAVJN-GUBZILKMSA-N 0 0 198.262 1.777 10 30 ADEERN C[C@H](CC#N)OC(=O)Cc1ccoc1 774086486 582857624 /nfs/dbraw/zinc/85/76/24/582857624.db2.gz ITBSPHPVACBWNI-MRVPVSSYSA-N 0 0 193.202 1.667 10 30 ADEERN C[C@@H](C#N)COC(=O)C1(F)CCCC1 774217587 582857699 /nfs/dbraw/zinc/85/76/99/582857699.db2.gz YPPOUPXAOKTZJX-QMMMGPOBSA-N 0 0 199.225 1.972 10 30 ADEERN C=C[C@H](C)OC(=O)[C@H]1CCOC[C@H]1C 774232375 582857706 /nfs/dbraw/zinc/85/77/06/582857706.db2.gz XEHKEFNCFVAVJN-UTLUCORTSA-N 0 0 198.262 1.777 10 30 ADEERN CC(C)[C@H]1C[C@@H]1C(=O)OC[C@H](C)C#N 774215484 582857709 /nfs/dbraw/zinc/85/77/09/582857709.db2.gz OOUMJQIGTLWGLZ-BBBLOLIVSA-N 0 0 195.262 1.981 10 30 ADEERN C[C@H](C#N)COC(=O)C1(F)CCCC1 774217580 582857740 /nfs/dbraw/zinc/85/77/40/582857740.db2.gz YPPOUPXAOKTZJX-MRVPVSSYSA-N 0 0 199.225 1.972 10 30 ADEERN C=C[C@H](C)OC(=O)[C@@H]1CCOC[C@@H]1C 774231631 582857747 /nfs/dbraw/zinc/85/77/47/582857747.db2.gz XEHKEFNCFVAVJN-LPEHRKFASA-N 0 0 198.262 1.777 10 30 ADEERN CC(C)[C@@H]1C[C@@H]1C(=O)OC[C@H](C)C#N 774215487 582857787 /nfs/dbraw/zinc/85/77/87/582857787.db2.gz OOUMJQIGTLWGLZ-UTLUCORTSA-N 0 0 195.262 1.981 10 30 ADEERN C[C@H](C#N)COC(=O)Cc1ccoc1 774214126 582857809 /nfs/dbraw/zinc/85/78/09/582857809.db2.gz FBJIQNQDCFIBKQ-MRVPVSSYSA-N 0 0 193.202 1.525 10 30 ADEERN C=C[C@H](C)OC(=O)[C@@H]1CCOC[C@H]1C 774231630 582857826 /nfs/dbraw/zinc/85/78/26/582857826.db2.gz XEHKEFNCFVAVJN-KXUCPTDWSA-N 0 0 198.262 1.777 10 30 ADEERN C#C[C@H](C)OC(=O)c1coc(CC)n1 774103982 582857839 /nfs/dbraw/zinc/85/78/39/582857839.db2.gz KIFDCHLLUATLGR-ZETCQYMHSA-N 0 0 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/nfs/dbraw/zinc/97/28/68/582972868.db2.gz LRRCCHVOONJJNO-UTLUCORTSA-N 0 0 198.262 1.470 10 30 ADEERN N#CCCCC(=O)OC1CCOCC1 813080474 582972869 /nfs/dbraw/zinc/97/28/69/582972869.db2.gz ZMYAZEBHXJUHAV-UHFFFAOYSA-N 0 0 197.234 1.402 10 30 ADEERN C=C[C@H](C)OC(=O)[C@@](C)(OC)C1CC1 813088440 582972878 /nfs/dbraw/zinc/97/28/78/582972878.db2.gz RDGQYWHOYVHXPP-KWQFWETISA-N 0 0 198.262 1.919 10 30 ADEERN C[C@H]1OCC[C@H]1OC(=O)CCCC#N 813087335 582972888 /nfs/dbraw/zinc/97/28/88/582972888.db2.gz ZMYBAEVMXMRCSP-RKDXNWHRSA-N 0 0 197.234 1.401 10 30 ADEERN CC[C@H](CC#N)OC(=O)CCCC#N 813090279 582972902 /nfs/dbraw/zinc/97/29/02/582972902.db2.gz JGURQKFKZHGFFG-SECBINFHSA-N 0 0 194.234 1.916 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H](C)[C@@H](C)COC 813070818 582972909 /nfs/dbraw/zinc/97/29/09/582972909.db2.gz LRRCCHVOONJJNO-GUBZILKMSA-N 0 0 198.262 1.470 10 30 ADEERN C=C[C@@H](C)OC(=O)[C@@](C)(OC)C1CC1 813088439 582972921 /nfs/dbraw/zinc/97/29/21/582972921.db2.gz RDGQYWHOYVHXPP-KCJUWKMLSA-N 0 0 198.262 1.919 10 30 ADEERN C#Cc1ccccc1CC(=O)N(C)C#N 813210245 582973238 /nfs/dbraw/zinc/97/32/38/582973238.db2.gz KULIOOHQZVBZDS-UHFFFAOYSA-N 0 0 198.225 1.150 10 30 ADEERN C=CCCOCC(=O)OC1CC(C)C1 813231596 582973545 /nfs/dbraw/zinc/97/35/45/582973545.db2.gz OMHDBMFUFFOMSX-UHFFFAOYSA-N 0 0 198.262 1.921 10 30 ADEERN C#CCOCCC(=O)OC1CC(C)C1 813231390 582973821 /nfs/dbraw/zinc/97/38/21/582973821.db2.gz FFLHLKSAANAGNH-UHFFFAOYSA-N 0 0 196.246 1.368 10 30 ADEERN C#CC(C)(C)NC(=O)C1(CCF)CC1 813451835 582974424 /nfs/dbraw/zinc/97/44/24/582974424.db2.gz DRJZMWNKEPLXAZ-UHFFFAOYSA-N 0 0 197.253 1.654 10 30 ADEERN CC(=O)CCN(C)C(=O)CCCC#N 813503560 582974540 /nfs/dbraw/zinc/97/45/40/582974540.db2.gz NZPBRXZOVOAUKV-UHFFFAOYSA-N 0 0 196.250 1.118 10 30 ADEERN C=CCCCN(C)C(=O)/C=C/OCC 813400375 582974634 /nfs/dbraw/zinc/97/46/34/582974634.db2.gz OPDLXOZRAHKVKK-CSKARUKUSA-N 0 0 197.278 1.961 10 30 ADEERN C=CCCCN(C)C(=O)/C=C\OCC 813400376 582974692 /nfs/dbraw/zinc/97/46/92/582974692.db2.gz OPDLXOZRAHKVKK-NTMALXAHSA-N 0 0 197.278 1.961 10 30 ADEERN Cc1nc(N2CCCO2)ccc1C#N 813599265 582975158 /nfs/dbraw/zinc/97/51/58/582975158.db2.gz RLCXVYAFSBCRMA-UHFFFAOYSA-N 0 0 189.218 1.403 10 30 ADEERN C#CCCCC(=O)Nc1n[nH]cc1C 813538712 582975484 /nfs/dbraw/zinc/97/54/84/582975484.db2.gz QROFKNIJFMZGBP-UHFFFAOYSA-N 0 0 191.234 1.460 10 30 ADEERN C#CCCCNC(=O)N1CC[C@H]1CC 813662603 582975501 /nfs/dbraw/zinc/97/55/01/582975501.db2.gz MWBZCIKGINBBEJ-SNVBAGLBSA-N 0 0 194.278 1.594 10 30 ADEERN C#CCCCNC(=O)N1CC[C@@H]1CC 813662587 582975537 /nfs/dbraw/zinc/97/55/37/582975537.db2.gz MWBZCIKGINBBEJ-JTQLQIEISA-N 0 0 194.278 1.594 10 30 ADEERN C#CCNC(=O)NC(C)(C)C(C)(C)C 814187163 582975709 /nfs/dbraw/zinc/97/57/09/582975709.db2.gz BFGFDTLIPROAQQ-UHFFFAOYSA-N 0 0 196.294 1.744 10 30 ADEERN COC(=O)[C@@H](C)CC=NOC1CCC1 814229413 582975875 /nfs/dbraw/zinc/97/58/75/582975875.db2.gz XXADEIVAITVTGF-QMMMGPOBSA-N 0 0 199.250 1.741 10 30 ADEERN CC(=NOCC1CC1)c1ccnn1C 814241201 582976093 /nfs/dbraw/zinc/97/60/93/582976093.db2.gz FYOAKKXQWZHSEL-UHFFFAOYSA-N 0 0 193.250 1.571 10 30 ADEERN Cc1nn(C)cc1C=NOCC1CC1 814243121 582976142 /nfs/dbraw/zinc/97/61/42/582976142.db2.gz GQYICAJXEMVUGD-UHFFFAOYSA-N 0 0 193.250 1.489 10 30 ADEERN COC(=O)[C@H](C)CC=NOC1CCC1 814229412 582976149 /nfs/dbraw/zinc/97/61/49/582976149.db2.gz XXADEIVAITVTGF-MRVPVSSYSA-N 0 0 199.250 1.741 10 30 ADEERN C=CCCC(=O)OCc1ocnc1C 814100176 582976355 /nfs/dbraw/zinc/97/63/55/582976355.db2.gz PQZGHQPFSQHMTH-UHFFFAOYSA-N 0 0 195.218 1.992 10 30 ADEERN COC(=O)[C@@H](C)CC=NOCC1CC1 814244929 582976785 /nfs/dbraw/zinc/97/67/85/582976785.db2.gz OEPVRELMRNVIGN-QMMMGPOBSA-N 0 0 199.250 1.598 10 30 ADEERN Cn1nccc1C=NOCCC1CC1 814244840 582976802 /nfs/dbraw/zinc/97/68/02/582976802.db2.gz DNKKIPLIWJNXFF-UHFFFAOYSA-N 0 0 193.250 1.571 10 30 ADEERN Cn1ccnc1C=NOCCC1CC1 814247146 582977159 /nfs/dbraw/zinc/97/71/59/582977159.db2.gz SYGXMPVMCLNRAF-UHFFFAOYSA-N 0 0 193.250 1.571 10 30 ADEERN C1CC1CON=C1C[NH+]2CCC1CC2 814244055 582977345 /nfs/dbraw/zinc/97/73/45/582977345.db2.gz CFIMZENEGGBMDR-UHFFFAOYSA-N 0 0 194.278 1.495 10 30 ADEERN COC(=O)[C@H](C)CC=NOCC1CC1 814244925 582977366 /nfs/dbraw/zinc/97/73/66/582977366.db2.gz OEPVRELMRNVIGN-MRVPVSSYSA-N 0 0 199.250 1.598 10 30 ADEERN C=CCCC[C@@H](C)OC(=O)[C@H](O)C=C 814545784 582977705 /nfs/dbraw/zinc/97/77/05/582977705.db2.gz WONZYXVVMVVFOW-NXEZZACHSA-N 0 0 198.262 1.821 10 30 ADEERN C=CCCC[C@H](C)OC(=O)[C@H](O)C=C 814545787 582977736 /nfs/dbraw/zinc/97/77/36/582977736.db2.gz WONZYXVVMVVFOW-VHSXEESVSA-N 0 0 198.262 1.821 10 30 ADEERN C#CCOC(=O)[C@H]1CC2CCC1CC2 814497221 582977758 /nfs/dbraw/zinc/97/77/58/582977758.db2.gz HIUXGAGUSACCHD-ILDUYXDCSA-N 0 0 192.258 1.989 10 30 ADEERN C#C[C@@H](CC)NC(=O)N1CC[C@H]1CC 814324517 582977777 /nfs/dbraw/zinc/97/77/77/582977777.db2.gz LSNJQZROMCJVAW-VHSXEESVSA-N 0 0 194.278 1.592 10 30 ADEERN C=CCCC[C@H](C)OC(=O)[C@@H](O)C=C 814545785 582977904 /nfs/dbraw/zinc/97/79/04/582977904.db2.gz WONZYXVVMVVFOW-UWVGGRQHSA-N 0 0 198.262 1.821 10 30 ADEERN C#CCOC(=O)[C@@H]1CC2CCC1CC2 814497222 582977931 /nfs/dbraw/zinc/97/79/31/582977931.db2.gz HIUXGAGUSACCHD-VQXHTEKXSA-N 0 0 192.258 1.989 10 30 ADEERN C#C[C@@H](CC)NC(=O)N1CC[C@@H]1CC 814324516 582977976 /nfs/dbraw/zinc/97/79/76/582977976.db2.gz LSNJQZROMCJVAW-UWVGGRQHSA-N 0 0 194.278 1.592 10 30 ADEERN Cc1nc(C(=O)O[C@H](C)C#N)c(C)o1 814503615 582978083 /nfs/dbraw/zinc/97/80/83/582978083.db2.gz HJBCAVRNOQCHTK-RXMQYKEDSA-N 0 0 194.190 1.360 10 30 ADEERN C=CCCC[C@@H](C)OC(=O)[C@@H](O)C=C 814545789 582978133 /nfs/dbraw/zinc/97/81/33/582978133.db2.gz WONZYXVVMVVFOW-ZJUUUORDSA-N 0 0 198.262 1.821 10 30 ADEERN Cc1nc(C(=O)O[C@@H](C)C#N)c(C)o1 814503627 582978149 /nfs/dbraw/zinc/97/81/49/582978149.db2.gz HJBCAVRNOQCHTK-YFKPBYRVSA-N 0 0 194.190 1.360 10 30 ADEERN CC#CCOC(=O)c1nc(C)oc1C 814499935 582978182 /nfs/dbraw/zinc/97/81/82/582978182.db2.gz ABYMSTLCMVKLRC-UHFFFAOYSA-N 0 0 193.202 1.472 10 30 ADEERN C#C[C@H](CC)NC(=O)N1CC[C@H]1CC 814324515 582978221 /nfs/dbraw/zinc/97/82/21/582978221.db2.gz LSNJQZROMCJVAW-NXEZZACHSA-N 0 0 194.278 1.592 10 30 ADEERN C#C[C@H](CC)NC(=O)N1CC[C@@H]1CC 814324518 582978294 /nfs/dbraw/zinc/97/82/94/582978294.db2.gz LSNJQZROMCJVAW-ZJUUUORDSA-N 0 0 194.278 1.592 10 30 ADEERN C[C@@H]1CC(=NN2CCN(C)CC2)[C@@H]1C 814685305 582979293 /nfs/dbraw/zinc/97/92/93/582979293.db2.gz KEBJTUAOHYREIO-NXEZZACHSA-N 0 0 195.310 1.266 10 30 ADEERN C[C@H]1CC(N=Nc2ncccn2)[C@@H]1C 814797515 582978614 /nfs/dbraw/zinc/97/86/14/582978614.db2.gz PTVZKGBGDJRDDA-JGVFFNPUSA-N 0 0 190.250 1.920 10 30 ADEERN CC(C)[C@@H]1CCC1=NN1CCOCC1 814696365 582978710 /nfs/dbraw/zinc/97/87/10/582978710.db2.gz MRVIYKHWIWHNJU-JTQLQIEISA-N 0 0 196.294 1.741 10 30 ADEERN C[C@H]1CC(=NN2CCN(C)CC2)[C@@H]1C 814685307 582978757 /nfs/dbraw/zinc/97/87/57/582978757.db2.gz KEBJTUAOHYREIO-VHSXEESVSA-N 0 0 195.310 1.266 10 30 ADEERN C1CN(N=C2CC[C@@H]2C2CC2)CCO1 814696163 582978818 /nfs/dbraw/zinc/97/88/18/582978818.db2.gz IFUWPFMHLQENGJ-SNVBAGLBSA-N 0 0 194.278 1.495 10 30 ADEERN CC(C)[C@H]1CCC1=NN1CCOCC1 814696366 582978822 /nfs/dbraw/zinc/97/88/22/582978822.db2.gz MRVIYKHWIWHNJU-SNVBAGLBSA-N 0 0 196.294 1.741 10 30 ADEERN COCC(Cc1ccccc1)=NOC 814795406 582978842 /nfs/dbraw/zinc/97/88/42/582978842.db2.gz DBNMXNJXHCVFNI-UHFFFAOYSA-N 0 0 193.246 1.878 10 30 ADEERN CN1CCN(N=C2CC(C)(C)C2)CC1 814685076 582978913 /nfs/dbraw/zinc/97/89/13/582978913.db2.gz HTKVEFVKTXRODN-UHFFFAOYSA-N 0 0 195.310 1.410 10 30 ADEERN C(=NNc1ccccc1)c1cncnc1 814684562 582978943 /nfs/dbraw/zinc/97/89/43/582978943.db2.gz YTKVGBXYNQEAJA-UHFFFAOYSA-N 0 0 198.229 1.923 10 30 ADEERN C[C@H]1CCC(=NN2CCN(C)CC2)C1 814684829 582978921 /nfs/dbraw/zinc/97/89/21/582978921.db2.gz CIOHYGXXIOFOKY-JTQLQIEISA-N 0 0 195.310 1.410 10 30 ADEERN CCC(=O)CCN(C)CC(C)(C)C#N 814668809 582978932 /nfs/dbraw/zinc/97/89/32/582978932.db2.gz DLZMDKKPDHRTEI-UHFFFAOYSA-N 0 0 196.294 1.837 10 30 ADEERN C[C@@H]1C(=NN2CCN(C)CC2)C[C@H]1C 814685308 582978937 /nfs/dbraw/zinc/97/89/37/582978937.db2.gz KEBJTUAOHYREIO-ZJUUUORDSA-N 0 0 195.310 1.266 10 30 ADEERN C[C@@H]1CC(N=Nc2ncccn2)[C@@H]1C 814797514 582978956 /nfs/dbraw/zinc/97/89/56/582978956.db2.gz PTVZKGBGDJRDDA-HTQZYQBOSA-N 0 0 190.250 1.920 10 30 ADEERN C[C@H]1CC(=NN2CCN(C)CC2)[C@H]1C 814685306 582978959 /nfs/dbraw/zinc/97/89/59/582978959.db2.gz KEBJTUAOHYREIO-UWVGGRQHSA-N 0 0 195.310 1.266 10 30 ADEERN C(=NNc1ccccn1)c1cocn1 814731996 582978971 /nfs/dbraw/zinc/97/89/71/582978971.db2.gz SUCLMQZSEFWLFY-UHFFFAOYSA-N 0 0 188.190 1.516 10 30 ADEERN C[C@@H]1C(N=Nc2ncccn2)C[C@H]1C 814797516 582978974 /nfs/dbraw/zinc/97/89/74/582978974.db2.gz PTVZKGBGDJRDDA-SFYZADRCSA-N 0 0 190.250 1.920 10 30 ADEERN CC(=NN1CCOCC1)[C@H]1CC1(C)C 814696736 582979106 /nfs/dbraw/zinc/97/91/06/582979106.db2.gz UTHQCNTXSTYFEN-SNVBAGLBSA-N 0 0 196.294 1.741 10 30 ADEERN C[C@@H]1CCC(=NN2CCN(C)CC2)C1 814684832 582979152 /nfs/dbraw/zinc/97/91/52/582979152.db2.gz CIOHYGXXIOFOKY-SNVBAGLBSA-N 0 0 195.310 1.410 10 30 ADEERN C[C@H]1CC(N=Nc2ncccn2)[C@H]1C 814797517 582979178 /nfs/dbraw/zinc/97/91/78/582979178.db2.gz PTVZKGBGDJRDDA-YUMQZZPRSA-N 0 0 190.250 1.920 10 30 ADEERN CC(C)C1CC(=NN2CCOCC2)C1 814696375 582979248 /nfs/dbraw/zinc/97/92/48/582979248.db2.gz NBIZOENQWQLLQQ-UHFFFAOYSA-N 0 0 196.294 1.741 10 30 ADEERN CC(=NN1CCOCC1)[C@@H]1CC1(C)C 814696735 582979308 /nfs/dbraw/zinc/97/93/08/582979308.db2.gz UTHQCNTXSTYFEN-JTQLQIEISA-N 0 0 196.294 1.741 10 30 ADEERN CCCNN=C1CCCc2n[nH]cc21 814804293 582979310 /nfs/dbraw/zinc/97/93/10/582979310.db2.gz IVFDRANKLKIWSN-UHFFFAOYSA-N 0 0 192.266 1.450 10 30 ADEERN C(=NNc1ccccn1)c1cncnc1 814732094 582979353 /nfs/dbraw/zinc/97/93/53/582979353.db2.gz XHIRATVVYPEIIE-UHFFFAOYSA-N 0 0 199.217 1.318 10 30 ADEERN C1CN(N=C2CC[C@H]2C2CC2)CCO1 814696162 582979364 /nfs/dbraw/zinc/97/93/64/582979364.db2.gz IFUWPFMHLQENGJ-JTQLQIEISA-N 0 0 194.278 1.495 10 30 ADEERN CCCCNN=Cc1ccnc(C)n1 814805625 582979454 /nfs/dbraw/zinc/97/94/54/582979454.db2.gz JRYUMJGKRORPLK-UHFFFAOYSA-N 0 0 192.266 1.509 10 30 ADEERN 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CCN(CC1CC1)C(=O)C#CC1CC1 837411214 583108511 /nfs/dbraw/zinc/10/85/11/583108511.db2.gz AWBIGZIJXQNMRZ-UHFFFAOYSA-N 0 0 191.274 1.658 10 30 ADEERN C[C@@H]1CN(C(=O)C#CC2CC2)C[C@H]1C 837443678 583108561 /nfs/dbraw/zinc/10/85/61/583108561.db2.gz GNJDQIVTEKFVOL-NXEZZACHSA-N 0 0 191.274 1.514 10 30 ADEERN COCCC(=O)OCC1(C#N)CCC1 837495138 583108644 /nfs/dbraw/zinc/10/86/44/583108644.db2.gz BAUUEJOARFZYNL-UHFFFAOYSA-N 0 0 197.234 1.260 10 30 ADEERN CC(C)C1CN(C(=O)C#CC2CC2)C1 837492996 583108674 /nfs/dbraw/zinc/10/86/74/583108674.db2.gz CIGWZCMEZNEBIO-UHFFFAOYSA-N 0 0 191.274 1.514 10 30 ADEERN CC1(C)CCN(C(=O)C#CC2CC2)C1 837443226 583108742 /nfs/dbraw/zinc/10/87/42/583108742.db2.gz IFAVXKYKYBCUTQ-UHFFFAOYSA-N 0 0 191.274 1.658 10 30 ADEERN CCC1(NC(=O)C#CC2CC2)CCC1 837450975 583108803 /nfs/dbraw/zinc/10/88/03/583108803.db2.gz DXUQAPZHTFVXIA-UHFFFAOYSA-N 0 0 191.274 1.849 10 30 ADEERN C[C@H]1CN(C(=O)C#CC2CC2)C[C@@H]1C 837443679 583108842 /nfs/dbraw/zinc/10/88/42/583108842.db2.gz 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/nfs/dbraw/zinc/10/92/59/583109259.db2.gz NWMPFAAOODWTCD-UHFFFAOYSA-N 0 0 189.258 1.268 10 30 ADEERN CC(C)(C)C#CC(=O)NCCCCF 837663468 583109288 /nfs/dbraw/zinc/10/92/88/583109288.db2.gz RHUWHXPGLTWCCV-UHFFFAOYSA-N 0 0 199.269 1.902 10 30 ADEERN C[C@@H](CF)NC(=O)C#CC(C)(C)C 837668125 583109312 /nfs/dbraw/zinc/10/93/12/583109312.db2.gz AXSUWJXDJBOSQP-QMMMGPOBSA-N 0 0 185.242 1.510 10 30 ADEERN CC[C@H]1CCN1C(=O)C#CC1CC1 837668893 583109319 /nfs/dbraw/zinc/10/93/19/583109319.db2.gz PFPFMJZUOZLNAS-JTQLQIEISA-N 0 0 177.247 1.411 10 30 ADEERN CC[C@@H]1CCN1C(=O)C#CC1CC1 837668968 583109321 /nfs/dbraw/zinc/10/93/21/583109321.db2.gz PFPFMJZUOZLNAS-SNVBAGLBSA-N 0 0 177.247 1.411 10 30 ADEERN CC(C)CCCC(=O)OCC#N 837830086 583109521 /nfs/dbraw/zinc/10/95/21/583109521.db2.gz UWWPPLUMQOPIGX-UHFFFAOYSA-N 0 0 169.224 1.879 10 30 ADEERN CC[C@@H]1C[C@H]1C(=O)O[C@H](C#N)COC 837976084 583109532 /nfs/dbraw/zinc/10/95/32/583109532.db2.gz JHXCAWUDKAMVOV-IWSPIJDZSA-N 0 0 197.234 1.114 10 30 ADEERN 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/nfs/dbraw/zinc/10/97/08/583109708.db2.gz PEVGTYXVSWPRBG-XLPZGREQSA-N 0 0 167.208 1.488 10 30 ADEERN CC[C@H]1CCC[C@H]1C(=O)OCC#N 837846455 583109747 /nfs/dbraw/zinc/10/97/47/583109747.db2.gz DESRBOVCJCLEQX-DTWKUNHWSA-N 0 0 181.235 1.879 10 30 ADEERN C=CC(C)(C)C(=O)OCc1cc[nH]n1 837862608 583109754 /nfs/dbraw/zinc/10/97/54/583109754.db2.gz UAUMFUKAUPNKQP-UHFFFAOYSA-N 0 0 194.234 1.665 10 30 ADEERN CC[C@@H]1CCC[C@@H]1C(=O)OCC#N 837846450 583109789 /nfs/dbraw/zinc/10/97/89/583109789.db2.gz DESRBOVCJCLEQX-BDAKNGLRSA-N 0 0 181.235 1.879 10 30 ADEERN C=CCOC(=O)c1cc(OCC)no1 837919253 583109822 /nfs/dbraw/zinc/10/98/22/583109822.db2.gz BLWJSFRKKMRNFC-UHFFFAOYSA-N 0 0 197.190 1.416 10 30 ADEERN CC[C@@H]1C[C@H]1C(=O)O[C@H](C)C#N 837973728 583109834 /nfs/dbraw/zinc/10/98/34/583109834.db2.gz PEVGTYXVSWPRBG-BWZBUEFSSA-N 0 0 167.208 1.488 10 30 ADEERN C=C(C)CCOC(=O)C[C@H](O)CC 837812186 583109876 /nfs/dbraw/zinc/10/98/76/583109876.db2.gz YKIWOGZSBZNABO-SECBINFHSA-N 0 0 186.251 1.657 10 30 ADEERN C=C(CC)COC(=O)C[C@@H](O)CC 837810782 583109899 /nfs/dbraw/zinc/10/98/99/583109899.db2.gz WBLYTXAMRQTPNR-VIFPVBQESA-N 0 0 186.251 1.657 10 30 ADEERN CC[C@@H]1C[C@H]1C(=O)OCC#N 837976300 583109938 /nfs/dbraw/zinc/10/99/38/583109938.db2.gz NTHAMAHTEWUGFX-RNFRBKRXSA-N 0 0 153.181 1.099 10 30 ADEERN C=C(CC)COC(=O)C[C@H](O)CC 837810780 583109944 /nfs/dbraw/zinc/10/99/44/583109944.db2.gz WBLYTXAMRQTPNR-SECBINFHSA-N 0 0 186.251 1.657 10 30 ADEERN CC[C@@H]1C[C@H]1C(=O)OCC#CCOC 837976508 583109951 /nfs/dbraw/zinc/10/99/51/583109951.db2.gz QUIYMZNLPFUQLG-NXEZZACHSA-N 0 0 196.246 1.226 10 30 ADEERN C=C(Cl)COC(=O)/C=C/OCC 840592548 583110125 /nfs/dbraw/zinc/11/01/25/583110125.db2.gz WWKKIQKAPDNYJF-SNAWJCMRSA-N 0 0 190.626 1.832 10 30 ADEERN CCO/C=C\C(=O)O[C@H](C#N)CC 840592685 583110303 /nfs/dbraw/zinc/11/03/03/583110303.db2.gz XYJSUNVXITZNKR-SLGIHZDVSA-N 0 0 183.207 1.382 10 30 ADEERN CCO/C=C/C(=O)O[C@@H](C#N)CC 840592682 583110313 /nfs/dbraw/zinc/11/03/13/583110313.db2.gz XYJSUNVXITZNKR-HQZHTGGTSA-N 0 0 183.207 1.382 10 30 ADEERN CCO/C=C/C(=O)OCCCCC#N 840592102 583110341 /nfs/dbraw/zinc/11/03/41/583110341.db2.gz XCCXJYJBIHPSRS-RMKNXTFCSA-N 0 0 197.234 1.774 10 30 ADEERN CCO/C=C\C(=O)OCCCCC#N 840592103 583110362 /nfs/dbraw/zinc/11/03/62/583110362.db2.gz XCCXJYJBIHPSRS-TWGQIWQCSA-N 0 0 197.234 1.774 10 30 ADEERN C=C(Cl)COC(=O)/C=C\OCC 840592547 583110368 /nfs/dbraw/zinc/11/03/68/583110368.db2.gz WWKKIQKAPDNYJF-PLNGDYQASA-N 0 0 190.626 1.832 10 30 ADEERN C#CC(=O)N(CC)C1CC(C)(C)C1 840537513 583110372 /nfs/dbraw/zinc/11/03/72/583110372.db2.gz HJBRDMWTPBRNHT-UHFFFAOYSA-N 0 0 179.263 1.657 10 30 ADEERN COCC(C)(C)CC(=O)O[C@H](C)C#N 840594202 583110386 /nfs/dbraw/zinc/11/03/86/583110386.db2.gz VJTKVJVSKOSTFN-MRVPVSSYSA-N 0 0 199.250 1.504 10 30 ADEERN C=CCCOC(=O)c1nn(C)cc1C 840689369 583110551 /nfs/dbraw/zinc/11/05/51/583110551.db2.gz BYMVRXRGTGWYDS-UHFFFAOYSA-N 0 0 194.234 1.461 10 30 ADEERN COCC(C)(C)CC(=O)OCC#N 840592277 583110577 /nfs/dbraw/zinc/11/05/77/583110577.db2.gz OLSGQOUQXKJUIX-UHFFFAOYSA-N 0 0 185.223 1.116 10 30 ADEERN COCC(C)(C)CC(=O)O[C@@H](C)C#N 840594212 583110594 /nfs/dbraw/zinc/11/05/94/583110594.db2.gz VJTKVJVSKOSTFN-QMMMGPOBSA-N 0 0 199.250 1.504 10 30 ADEERN CCO/C=C/C(=O)O[C@H](C#N)CC 840592681 583110618 /nfs/dbraw/zinc/11/06/18/583110618.db2.gz XYJSUNVXITZNKR-GJIOHYHPSA-N 0 0 183.207 1.382 10 30 ADEERN C=CCCCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 840670159 583110620 /nfs/dbraw/zinc/11/06/20/583110620.db2.gz CBNMEHJYOHCDED-HTQZYQBOSA-N 0 0 199.206 1.161 10 30 ADEERN CCO/C=C\C(=O)O[C@@H](C#N)CC 840592684 583110629 /nfs/dbraw/zinc/11/06/29/583110629.db2.gz XYJSUNVXITZNKR-RPSMYOMKSA-N 0 0 183.207 1.382 10 30 ADEERN C=CCN(C)Cc1ccc(C)nn1 840937034 583111262 /nfs/dbraw/zinc/11/12/62/583111262.db2.gz DRISNNZWCYDCLB-UHFFFAOYSA-N 0 0 177.251 1.403 10 30 ADEERN C#CCON=C(C)[C@@H]1CC1(F)F 841639041 583115899 /nfs/dbraw/zinc/11/58/99/583115899.db2.gz JCQZZYCJVLXEBD-ZETCQYMHSA-N 0 0 173.162 1.667 10 30 ADEERN C#CCNN=C(C)CCCCC#N 841640089 583116959 /nfs/dbraw/zinc/11/69/59/583116959.db2.gz CNWNVESYZNYAAZ-UHFFFAOYSA-N 0 0 177.251 1.669 10 30 ADEERN C=CCN(C(=O)/C=C\OCC)C1CC1 841170358 583113106 /nfs/dbraw/zinc/11/31/06/583113106.db2.gz DEYCNUSARRACNC-CLFYSBASSA-N 0 0 195.262 1.714 10 30 ADEERN C=CCN(C(=O)/C=C/OCC)C1CC1 841170359 583113607 /nfs/dbraw/zinc/11/36/07/583113607.db2.gz DEYCNUSARRACNC-VQHVLOKHSA-N 0 0 195.262 1.714 10 30 ADEERN C=CCN(C)C(=O)/C=C\OCC 841189985 583113618 /nfs/dbraw/zinc/11/36/18/583113618.db2.gz CJKKXHZLLWEAIB-VURMDHGXSA-N 0 0 169.224 1.181 10 30 ADEERN C=CCN(C)C(=O)/C=C/OCC 841189982 583113632 /nfs/dbraw/zinc/11/36/32/583113632.db2.gz CJKKXHZLLWEAIB-SOFGYWHQSA-N 0 0 169.224 1.181 10 30 ADEERN C=CCCCC(=O)N[C@H]1C[C@@](C)(O)C1 841449832 583113788 /nfs/dbraw/zinc/11/37/88/583113788.db2.gz AYJLYKMWNNVNBY-JGZJWPJOSA-N 0 0 197.278 1.372 10 30 ADEERN CC#CC(=O)N1C[C@H](C)[C@@H](C)[C@@H]1C 841458582 583113814 /nfs/dbraw/zinc/11/38/14/583113814.db2.gz 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INBSWBWQTVURSD-ZETCQYMHSA-N 0 0 166.180 1.600 10 30 ADEERN C=C[C@@H](C)ON=Cc1cncn1CC 844619854 583145328 /nfs/dbraw/zinc/14/53/28/583145328.db2.gz FAYGCBPMVGSZFU-SECBINFHSA-N 0 0 193.250 1.828 10 30 ADEERN C=C(C)CON=C1CO[C@@H](C)[C@@H]1C 844620666 583145306 /nfs/dbraw/zinc/14/53/06/583145306.db2.gz OAYSENKRCOMITI-IUCAKERBSA-N 0 0 183.251 1.990 10 30 ADEERN C=C[C@H](C)ON=C1CO[C@H](C)[C@H]1C 844619740 583145319 /nfs/dbraw/zinc/14/53/19/583145319.db2.gz CNOATPJZYVWSMD-DJLDLDEBSA-N 0 0 183.251 1.988 10 30 ADEERN C=C[C@H](C)ON=C1CO[C@@H](C)[C@@H]1C 844619734 583145321 /nfs/dbraw/zinc/14/53/21/583145321.db2.gz CNOATPJZYVWSMD-CIUDSAMLSA-N 0 0 183.251 1.988 10 30 ADEERN C=C[C@H](C)ON=C(C)Cn1cccn1 844620073 583145366 /nfs/dbraw/zinc/14/53/66/583145366.db2.gz HHWPFNALLWUXAD-JTQLQIEISA-N 0 0 193.250 1.850 10 30 ADEERN C=C[C@H](C)ON=C(C)c1cc[nH]n1 844620065 583145406 /nfs/dbraw/zinc/14/54/06/583145406.db2.gz HAXRGZNRRJNFCL-ZETCQYMHSA-N 0 0 179.223 1.725 10 30 ADEERN C=C[C@@H](C)ON=Cc1ccn(C)n1 844619822 583145472 /nfs/dbraw/zinc/14/54/72/583145472.db2.gz DHVFIIPFJOTLFG-MRVPVSSYSA-N 0 0 179.223 1.345 10 30 ADEERN C=C(C)CON=CC[C@H](C)C(=O)OC 844619506 583145510 /nfs/dbraw/zinc/14/55/10/583145510.db2.gz GEMXMSAROGUFJZ-VIFPVBQESA-N 0 0 199.250 1.764 10 30 ADEERN C=C[C@H](C)ON=Cc1ccn(C)n1 844619823 583145513 /nfs/dbraw/zinc/14/55/13/583145513.db2.gz DHVFIIPFJOTLFG-QMMMGPOBSA-N 0 0 179.223 1.345 10 30 ADEERN C=C(C)CON=Cc1ncc(C)o1 844619535 583145515 /nfs/dbraw/zinc/14/55/15/583145515.db2.gz GZMKRFUFAGSDGA-UHFFFAOYSA-N 0 0 180.207 1.910 10 30 ADEERN C=C[C@@H](C)ON=C1COCC1(C)C 844619573 583145537 /nfs/dbraw/zinc/14/55/37/583145537.db2.gz BACANZMGUHJDGZ-MRVPVSSYSA-N 0 0 183.251 1.990 10 30 ADEERN C=C[C@H](C)ON=Cc1conc1C 844619579 583145589 /nfs/dbraw/zinc/14/55/89/583145589.db2.gz BCYFPSHPITXRAF-ZETCQYMHSA-N 0 0 180.207 1.908 10 30 ADEERN C=C(C)CON=Cc1cocn1 844620369 583145598 /nfs/dbraw/zinc/14/55/98/583145598.db2.gz VBPDPRIXBVOJLS-UHFFFAOYSA-N 0 0 166.180 1.601 10 30 ADEERN C=C[C@@H](C)ON=C(C)c1cc[nH]n1 844620064 583145599 /nfs/dbraw/zinc/14/55/99/583145599.db2.gz HAXRGZNRRJNFCL-SSDOTTSWSA-N 0 0 179.223 1.725 10 30 ADEERN C=C(C)CON=CC[C@@H](C)C(=O)OC 844619492 583145612 /nfs/dbraw/zinc/14/56/12/583145612.db2.gz GEMXMSAROGUFJZ-SECBINFHSA-N 0 0 199.250 1.764 10 30 ADEERN C=C[C@@H](C)ON=Cc1conc1C 844619578 583145626 /nfs/dbraw/zinc/14/56/26/583145626.db2.gz BCYFPSHPITXRAF-SSDOTTSWSA-N 0 0 180.207 1.908 10 30 ADEERN C=C[C@@H](C)ON=Cc1cocn1 844620232 583145628 /nfs/dbraw/zinc/14/56/28/583145628.db2.gz INBSWBWQTVURSD-SSDOTTSWSA-N 0 0 166.180 1.600 10 30 ADEERN C=C(C)CON=C(C)c1cnnn1C 844619602 583145666 /nfs/dbraw/zinc/14/56/66/583145666.db2.gz HTHYONPHXQKDDN-UHFFFAOYSA-N 0 0 194.238 1.132 10 30 ADEERN C=C[C@H](C)ON=C(C)c1cnn(C)n1 844620016 583145673 /nfs/dbraw/zinc/14/56/73/583145673.db2.gz FWNCVTYWPZBRKG-ZETCQYMHSA-N 0 0 194.238 1.130 10 30 ADEERN C=C[C@H](C)ON=C1CO[C@@H](C)[C@H]1C 844619742 583145696 /nfs/dbraw/zinc/14/56/96/583145696.db2.gz CNOATPJZYVWSMD-YIZRAAEISA-N 0 0 183.251 1.988 10 30 ADEERN C=C(C)CON=C1COCC1(C)C 844619688 583145714 /nfs/dbraw/zinc/14/57/14/583145714.db2.gz JHFSXBGOPMVZTE-UHFFFAOYSA-N 0 0 183.251 1.992 10 30 ADEERN C=C(C)CON=C[C@]1(OC)CCOC1 844619472 583145733 /nfs/dbraw/zinc/14/57/33/583145733.db2.gz FQBFVHNPSJLVRG-SNVBAGLBSA-N 0 0 199.250 1.370 10 30 ADEERN C=C[C@@H](C)ON=C(C)c1cnn(C)n1 844620015 583145736 /nfs/dbraw/zinc/14/57/36/583145736.db2.gz FWNCVTYWPZBRKG-SSDOTTSWSA-N 0 0 194.238 1.130 10 30 ADEERN C=C[C@@H](C)ON=C(C)c1ncccn1 844619605 583145740 /nfs/dbraw/zinc/14/57/40/583145740.db2.gz BPDXIDOEASZUSY-MRVPVSSYSA-N 0 0 191.234 1.792 10 30 ADEERN C=C[C@H](C)ON=C1COCC1(C)C 844619574 583145744 /nfs/dbraw/zinc/14/57/44/583145744.db2.gz BACANZMGUHJDGZ-QMMMGPOBSA-N 0 0 183.251 1.990 10 30 ADEERN C=C[C@H](C)ON=C1CO[C@H](C)[C@@H]1C 844619741 583145753 /nfs/dbraw/zinc/14/57/53/583145753.db2.gz CNOATPJZYVWSMD-XHNCKOQMSA-N 0 0 183.251 1.988 10 30 ADEERN C=C[C@H](C)ON=C(C)c1ncccn1 844619606 583145756 /nfs/dbraw/zinc/14/57/56/583145756.db2.gz BPDXIDOEASZUSY-QMMMGPOBSA-N 0 0 191.234 1.792 10 30 ADEERN C=C[C@@H](C)ON=Cc1cc(C)on1 844620070 583145777 /nfs/dbraw/zinc/14/57/77/583145777.db2.gz HGVGWRDLJMYRMB-SSDOTTSWSA-N 0 0 180.207 1.908 10 30 ADEERN C=C[C@@H](C)ON=C(C)Cn1cccn1 844620074 583145812 /nfs/dbraw/zinc/14/58/12/583145812.db2.gz HHWPFNALLWUXAD-SNVBAGLBSA-N 0 0 193.250 1.850 10 30 ADEERN C=C[C@@H](C)ON=Cc1cncn1C 844621264 583145885 /nfs/dbraw/zinc/14/58/85/583145885.db2.gz FPFXXWBBNZFJOC-MRVPVSSYSA-N 0 0 179.223 1.345 10 30 ADEERN C=C[C@H](C)ON=C[C@H](C)COC 844620847 583145917 /nfs/dbraw/zinc/14/59/17/583145917.db2.gz AEDLGCOLLVTIIF-IUCAKERBSA-N 0 0 171.240 1.846 10 30 ADEERN C=C[C@H](C)ON=C(C)CCC(=O)OC 844620835 583146035 /nfs/dbraw/zinc/14/60/35/583146035.db2.gz ACORWFAPCJWLCO-VIFPVBQESA-N 0 0 199.250 1.907 10 30 ADEERN C=C[C@@H](C)ON=Cc1ccnn1CC 844620856 583146141 /nfs/dbraw/zinc/14/61/41/583146141.db2.gz AGXVZSHBDMLNBT-SECBINFHSA-N 0 0 193.250 1.828 10 30 ADEERN C=C[C@H](C)ON=Cc1cncn1C 844621265 583146181 /nfs/dbraw/zinc/14/61/81/583146181.db2.gz FPFXXWBBNZFJOC-QMMMGPOBSA-N 0 0 179.223 1.345 10 30 ADEERN C=C(C)CON=C1CO[C@H](C)[C@H]1C 844620667 583146259 /nfs/dbraw/zinc/14/62/59/583146259.db2.gz OAYSENKRCOMITI-RKDXNWHRSA-N 0 0 183.251 1.990 10 30 ADEERN C=C[C@H](C)ON=C[C@@H](C)COC 844620844 583146266 /nfs/dbraw/zinc/14/62/66/583146266.db2.gz AEDLGCOLLVTIIF-BDAKNGLRSA-N 0 0 171.240 1.846 10 30 ADEERN C=C[C@@H](C)ON=C[C@@H](C)COC 844620848 583146283 /nfs/dbraw/zinc/14/62/83/583146283.db2.gz AEDLGCOLLVTIIF-RKDXNWHRSA-N 0 0 171.240 1.846 10 30 ADEERN C=C(C)CON=C1CO[C@@H](C)[C@H]1C 844620664 583146307 /nfs/dbraw/zinc/14/63/07/583146307.db2.gz OAYSENKRCOMITI-BDAKNGLRSA-N 0 0 183.251 1.990 10 30 ADEERN C=C(C)CON=C1CO[C@H](C)[C@@H]1C 844620665 583146321 /nfs/dbraw/zinc/14/63/21/583146321.db2.gz OAYSENKRCOMITI-DTWKUNHWSA-N 0 0 183.251 1.990 10 30 ADEERN C=C[C@H](C)ON=Cc1ccnc(C)n1 844620625 583146364 /nfs/dbraw/zinc/14/63/64/583146364.db2.gz MWFYDYHRRODSER-QMMMGPOBSA-N 0 0 191.234 1.710 10 30 ADEERN C=C[C@@H](C)ON=C[C@H](C)COC 844620845 583146381 /nfs/dbraw/zinc/14/63/81/583146381.db2.gz AEDLGCOLLVTIIF-DTWKUNHWSA-N 0 0 171.240 1.846 10 30 ADEERN C=C[C@@H](C)ON=C(C)CCC(=O)OC 844620833 583146407 /nfs/dbraw/zinc/14/64/07/583146407.db2.gz ACORWFAPCJWLCO-SECBINFHSA-N 0 0 199.250 1.907 10 30 ADEERN C=C[C@@H](C)ON=C(C)COCC 844623125 583146619 /nfs/dbraw/zinc/14/66/19/583146619.db2.gz FGIDTEQBLIJWSU-SECBINFHSA-N 0 0 171.240 1.990 10 30 ADEERN C=C[C@H](C)ON=C1CCCOC1 844622178 583146699 /nfs/dbraw/zinc/14/66/99/583146699.db2.gz WBIAGTPJKMPOJY-QMMMGPOBSA-N 0 0 169.224 1.744 10 30 ADEERN C=C[C@H](C)ON=C(C)COCC 844623126 583146879 /nfs/dbraw/zinc/14/68/79/583146879.db2.gz FGIDTEQBLIJWSU-VIFPVBQESA-N 0 0 171.240 1.990 10 30 ADEERN C=C[C@@H](C)ON=C1CCCOC1 844622177 583146881 /nfs/dbraw/zinc/14/68/81/583146881.db2.gz WBIAGTPJKMPOJY-MRVPVSSYSA-N 0 0 169.224 1.744 10 30 ADEERN C=C[C@H](C)ON=CC[C@H](C)C(=O)OC 844624341 583147040 /nfs/dbraw/zinc/14/70/40/583147040.db2.gz IBRBZUYZMPYMDO-IUCAKERBSA-N 0 0 199.250 1.763 10 30 ADEERN C=C[C@@H](C)ON=CC[C@@H](C)C(=O)OC 844624346 583147115 /nfs/dbraw/zinc/14/71/15/583147115.db2.gz IBRBZUYZMPYMDO-RKDXNWHRSA-N 0 0 199.250 1.763 10 30 ADEERN C=C[C@@H](C)ON=CCCCOC 844626326 583147234 /nfs/dbraw/zinc/14/72/34/583147234.db2.gz ULUYJFYPQSVPQZ-SECBINFHSA-N 0 0 171.240 1.990 10 30 ADEERN C=C[C@H](C)ON=CC[C@@H](C)C(=O)OC 844624333 583147264 /nfs/dbraw/zinc/14/72/64/583147264.db2.gz IBRBZUYZMPYMDO-BDAKNGLRSA-N 0 0 199.250 1.763 10 30 ADEERN C=C[C@@H](C)ON=CC[C@H](C)C(=O)OC 844624338 583147272 /nfs/dbraw/zinc/14/72/72/583147272.db2.gz IBRBZUYZMPYMDO-DTWKUNHWSA-N 0 0 199.250 1.763 10 30 ADEERN C=C[C@H](C)ON=CCCCOC 844626327 583147329 /nfs/dbraw/zinc/14/73/29/583147329.db2.gz ULUYJFYPQSVPQZ-VIFPVBQESA-N 0 0 171.240 1.990 10 30 ADEERN C=C[C@H](C)ON=Cc1nccn1C 844624852 583147373 /nfs/dbraw/zinc/14/73/73/583147373.db2.gz OADVDDGFOVHWEC-QMMMGPOBSA-N 0 0 179.223 1.345 10 30 ADEERN C=C[C@@H](C)ON=Cc1nccn1C 844624850 583147501 /nfs/dbraw/zinc/14/75/01/583147501.db2.gz OADVDDGFOVHWEC-MRVPVSSYSA-N 0 0 179.223 1.345 10 30 ADEERN C#CCOCCNC(=O)/C(F)=C\CC 867369792 583147661 /nfs/dbraw/zinc/14/76/61/583147661.db2.gz GDPIVIVQGFMMSS-WEVVVXLNSA-N 0 0 199.225 1.016 10 30 ADEERN C#CCCCOCc1n[nH]cc1C 844771573 583147680 /nfs/dbraw/zinc/14/76/80/583147680.db2.gz SCAMAAWBKLHBHI-UHFFFAOYSA-N 0 0 178.235 1.648 10 30 ADEERN COC(=O)CCCON=C1CCC1 844763768 583147681 /nfs/dbraw/zinc/14/76/81/583147681.db2.gz DTEQAEBRWPIMPT-UHFFFAOYSA-N 0 0 185.223 1.496 10 30 ADEERN C#CCCOCc1n[nH]cc1C 844771273 583147686 /nfs/dbraw/zinc/14/76/86/583147686.db2.gz LNRBFLZUCYRTLS-UHFFFAOYSA-N 0 0 164.208 1.258 10 30 ADEERN C=C[C@@H](C)ON=C(C)c1cn[nH]c1 844626615 583147821 /nfs/dbraw/zinc/14/78/21/583147821.db2.gz YHVZRPKUBUNLFR-SSDOTTSWSA-N 0 0 179.223 1.725 10 30 ADEERN C=C[C@H](C)ON=C(C)c1cn[nH]c1 844626616 583148204 /nfs/dbraw/zinc/14/82/04/583148204.db2.gz YHVZRPKUBUNLFR-ZETCQYMHSA-N 0 0 179.223 1.725 10 30 ADEERN C#CCNC(=O)[C@H]1C[C@@H]1C1CCCC1 845096875 583148435 /nfs/dbraw/zinc/14/84/35/583148435.db2.gz MNDGSTKFDBUPPB-MNOVXSKESA-N 0 0 191.274 1.562 10 30 ADEERN C#CCNC(=O)[C@@H]1C[C@@H]1C1CCCC1 845096873 583148566 /nfs/dbraw/zinc/14/85/66/583148566.db2.gz MNDGSTKFDBUPPB-GHMZBOCLSA-N 0 0 191.274 1.562 10 30 ADEERN CC#CCOC(=O)[C@@H]1C[C@H]1C1CCC1 845220357 583148647 /nfs/dbraw/zinc/14/86/47/583148647.db2.gz GMLHZIXIIADWKV-WDEREUQCSA-N 0 0 192.258 1.989 10 30 ADEERN C#CCNC(=O)[C@@H]1C[C@H]1C1CCCC1 845096881 583148652 /nfs/dbraw/zinc/14/86/52/583148652.db2.gz MNDGSTKFDBUPPB-WDEREUQCSA-N 0 0 191.274 1.562 10 30 ADEERN N#CCCNC(=O)N1CCCCCO1 845155302 583148800 /nfs/dbraw/zinc/14/88/00/583148800.db2.gz LTDLIMMPRVBZSJ-UHFFFAOYSA-N 0 0 197.238 1.027 10 30 ADEERN C[C@@H](NC(=O)NCCC#N)C(C)(C)C 845155303 583148845 /nfs/dbraw/zinc/14/88/45/583148845.db2.gz LTPCLMJOFDYITC-MRVPVSSYSA-N 0 0 197.282 1.634 10 30 ADEERN C#CCNC(=O)[C@H]1C[C@H]1C1CCCC1 845096877 583148957 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848404040 583167087 /nfs/dbraw/zinc/16/70/87/583167087.db2.gz DLMWLSGKALQPFU-UHFFFAOYSA-N 0 0 165.196 1.155 10 30 ADEERN C#C[C@@H]1CCCN(C(=O)/C(C)=C/C)C1 848281645 583167100 /nfs/dbraw/zinc/16/71/00/583167100.db2.gz FMEKTLLFAWZMDZ-LLMHMKPQSA-N 0 0 191.274 1.824 10 30 ADEERN C#CC[C@@H]1CCN(C(=O)N(C)CC)C1 885471803 583167117 /nfs/dbraw/zinc/16/71/17/583167117.db2.gz WPVOVMIXTNJFNI-SNVBAGLBSA-N 0 0 194.278 1.403 10 30 ADEERN C=CCCCCCNC(=O)C=NOC 848293797 583167127 /nfs/dbraw/zinc/16/71/27/583167127.db2.gz BIWXOXYZFZHCFU-UHFFFAOYSA-N 0 0 198.266 1.481 10 30 ADEERN C#CC(=O)N[C@@H](CC)[C@@H]1CCCCO1 848349227 583167134 /nfs/dbraw/zinc/16/71/34/583167134.db2.gz IIQXMOHWQHRDQE-UWVGGRQHSA-N 0 0 195.262 1.084 10 30 ADEERN O=C(C[C@H]1OCc2ccccc21)NO 848371120 583167155 /nfs/dbraw/zinc/16/71/55/583167155.db2.gz PKCSDYRIYATFPE-SECBINFHSA-N 0 0 193.202 1.153 10 30 ADEERN N#CCCCCC(=O)NOC1CCC1 848162857 583167175 /nfs/dbraw/zinc/16/71/75/583167175.db2.gz UEZYBNCHLDXQST-UHFFFAOYSA-N 0 0 196.250 1.671 10 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/nfs/dbraw/zinc/22/25/65/583222565.db2.gz KQPIIAQGCAXKBZ-UHFFFAOYSA-N 0 0 190.250 1.276 10 30 ADEERN C=C[C@@H](C)ON=C(C)c1c[nH]cn1 853369007 583222572 /nfs/dbraw/zinc/22/25/72/583222572.db2.gz FYNJHZDVGHMEMH-SSDOTTSWSA-N 0 0 179.223 1.725 10 30 ADEERN CCCON=Cc1cc2n(n1)CCC2 853368166 583222610 /nfs/dbraw/zinc/22/26/10/583222610.db2.gz DDNWAFDLUOIXQB-UHFFFAOYSA-N 0 0 193.250 1.590 10 30 ADEERN Fc1cnccc1N=NC1CCCC1 853401200 583222869 /nfs/dbraw/zinc/22/28/69/583222869.db2.gz KKNAJCHETLTHCJ-UHFFFAOYSA-N 0 0 193.225 1.985 10 30 ADEERN C[C@H]1C[C@@H]1CN=Nc1ccncc1F 853401772 583222922 /nfs/dbraw/zinc/22/29/22/583222922.db2.gz CMGAFIBHBCZJSC-JGVFFNPUSA-N 0 0 193.225 1.696 10 30 ADEERN C[C@@H]1C[C@H]1CN=Nc1ccncc1F 853401773 583222997 /nfs/dbraw/zinc/22/29/97/583222997.db2.gz CMGAFIBHBCZJSC-SFYZADRCSA-N 0 0 193.225 1.696 10 30 ADEERN C[C@@H]1C[C@@H]1CN=Nc1ccncc1F 853401771 583223038 /nfs/dbraw/zinc/22/30/38/583223038.db2.gz CMGAFIBHBCZJSC-HTQZYQBOSA-N 0 0 193.225 1.696 10 30 ADEERN C[C@H]1C[C@H]1CN=Nc1ccncc1F 853401774 583223055 /nfs/dbraw/zinc/22/30/55/583223055.db2.gz CMGAFIBHBCZJSC-YUMQZZPRSA-N 0 0 193.225 1.696 10 30 ADEERN CCC(C)N=Nc1ccncc1F 853400629 583223292 /nfs/dbraw/zinc/22/32/92/583223292.db2.gz AIAAVWAKSHBQQP-UHFFFAOYSA-N 0 0 181.214 1.840 10 30 ADEERN C[C@@H]1CCCCN1N=Cc1cocn1 853381769 583223307 /nfs/dbraw/zinc/22/33/07/583223307.db2.gz LARMWUKSXSKMFI-SECBINFHSA-N 0 0 193.250 1.883 10 30 ADEERN C[C@H]1CCCCN1N=Cc1cocn1 853381770 583223524 /nfs/dbraw/zinc/22/35/24/583223524.db2.gz LARMWUKSXSKMFI-VIFPVBQESA-N 0 0 193.250 1.883 10 30 ADEERN Cc1nnc(N=NC[C@H]2C[C@@H]2C)n1C 853432749 583223805 /nfs/dbraw/zinc/22/38/05/583223805.db2.gz IGWNSVSCWOKPQJ-POYBYMJQSA-N 0 0 193.254 1.177 10 30 ADEERN Cn1nccc1C=NOCC1CCC1 853439256 583223882 /nfs/dbraw/zinc/22/38/82/583223882.db2.gz BWMIGMWQVILIHM-UHFFFAOYSA-N 0 0 193.250 1.571 10 30 ADEERN CCC(C)N=Nc1nnc(C)n1C 853433887 583223889 /nfs/dbraw/zinc/22/38/89/583223889.db2.gz WEDNEJHMOIUKIO-UHFFFAOYSA-N 0 0 181.243 1.321 10 30 ADEERN Cc1nnc(N=NC[C@H]2C[C@H]2C)n1C 853432748 583224130 /nfs/dbraw/zinc/22/41/30/583224130.db2.gz IGWNSVSCWOKPQJ-HTRCEHHLSA-N 0 0 193.254 1.177 10 30 ADEERN Cc1nnc(N=NC2CCCC2)n1C 853433640 583224164 /nfs/dbraw/zinc/22/41/64/583224164.db2.gz NSPPEENLFXXEQT-UHFFFAOYSA-N 0 0 193.254 1.465 10 30 ADEERN Cn1ccnc1C=NOCC1CCC1 853440212 583224175 /nfs/dbraw/zinc/22/41/75/583224175.db2.gz XZTPKEJUMNQXRO-UHFFFAOYSA-N 0 0 193.250 1.571 10 30 ADEERN CCC(CC)N=Nc1nnc(C)n1C 853433638 583224259 /nfs/dbraw/zinc/22/42/59/583224259.db2.gz NPEFRULQZLJUDQ-UHFFFAOYSA-N 0 0 195.270 1.711 10 30 ADEERN Cc1nnc(N=NC[C@@H]2C[C@H]2C)n1C 853432750 583224273 /nfs/dbraw/zinc/22/42/73/583224273.db2.gz IGWNSVSCWOKPQJ-SVRRBLITSA-N 0 0 193.254 1.177 10 30 ADEERN Cc1nnc(N=NC[C@@H]2C[C@@H]2C)n1C 853432751 583224355 /nfs/dbraw/zinc/22/43/55/583224355.db2.gz IGWNSVSCWOKPQJ-XPUUQOCRSA-N 0 0 193.254 1.177 10 30 ADEERN C(=NOCC1CCC1)c1cnon1 853440274 583224366 /nfs/dbraw/zinc/22/43/66/583224366.db2.gz BGVQQEJOETXKOA-UHFFFAOYSA-N 0 0 181.195 1.220 10 30 ADEERN C1COCC(=NOCC2CCC2)C1 853439806 583224471 /nfs/dbraw/zinc/22/44/71/583224471.db2.gz RIUARSVCZCEDJT-UHFFFAOYSA-N 0 0 183.251 1.970 10 30 ADEERN C(=NOCC1CCC1)c1cncnc1 853440831 583224487 /nfs/dbraw/zinc/22/44/87/583224487.db2.gz JVAVPSPSQVUCGQ-UHFFFAOYSA-N 0 0 191.234 1.627 10 30 ADEERN C=CCN(C)c1cnc(F)cn1 853485188 583224820 /nfs/dbraw/zinc/22/48/20/583224820.db2.gz CUEOCUWKWPKSQE-UHFFFAOYSA-N 0 0 167.187 1.238 10 30 ADEERN C#CCN(c1cnc(F)cn1)C1CC1 853479440 583225004 /nfs/dbraw/zinc/22/50/04/583225004.db2.gz FYLLEKWEUMTMLX-UHFFFAOYSA-N 0 0 191.209 1.218 10 30 ADEERN C=CCN(c1cnc(F)cn1)C1CC1 853467431 583225071 /nfs/dbraw/zinc/22/50/71/583225071.db2.gz CSIWXFHXICJLIT-UHFFFAOYSA-N 0 0 193.225 1.771 10 30 ADEERN C=C(C)CNc1cnc(F)cn1 853485387 583225082 /nfs/dbraw/zinc/22/50/82/583225082.db2.gz GZVVBPKDRRXNQU-UHFFFAOYSA-N 0 0 167.187 1.604 10 30 ADEERN CC#CCCNc1cnc(F)cn1 853471056 583225106 /nfs/dbraw/zinc/22/51/06/583225106.db2.gz BVBDFBFPYYJGKR-UHFFFAOYSA-N 0 0 179.198 1.441 10 30 ADEERN C#CCN(c1cc(F)ncn1)C1CC1 853479293 583225238 /nfs/dbraw/zinc/22/52/38/583225238.db2.gz CERRLXLTSGKVSV-UHFFFAOYSA-N 0 0 191.209 1.218 10 30 ADEERN C=C[C@H](C)Nc1cnc(F)cn1 853441811 583225291 /nfs/dbraw/zinc/22/52/91/583225291.db2.gz CCOIDJHTZBWJCY-LURJTMIESA-N 0 0 167.187 1.602 10 30 ADEERN C=C[C@@H](C)Nc1cnc(F)cn1 853441812 583225528 /nfs/dbraw/zinc/22/55/28/583225528.db2.gz CCOIDJHTZBWJCY-ZCFIWIBFSA-N 0 0 167.187 1.602 10 30 ADEERN C=CCCN(C)c1cnc(F)cn1 853519244 583226396 /nfs/dbraw/zinc/22/63/96/583226396.db2.gz FCEIMAPHJQMNJC-UHFFFAOYSA-N 0 0 181.214 1.628 10 30 ADEERN C#CCOCCOc1ccc(C)nc1 853658995 583227497 /nfs/dbraw/zinc/22/74/97/583227497.db2.gz WZOVEWBUOSVLJS-UHFFFAOYSA-N 0 0 191.230 1.419 10 30 ADEERN CCN1CC[C@H](ON=C2CCC2)C1=O 853669270 583227586 /nfs/dbraw/zinc/22/75/86/583227586.db2.gz GQNAFTNLCOSVOT-VIFPVBQESA-N 0 0 196.250 1.164 10 30 ADEERN CCn1ncnc1CON=C1CCC1 853669217 583228105 /nfs/dbraw/zinc/22/81/05/583228105.db2.gz FIARKKAJVMYTFF-UHFFFAOYSA-N 0 0 194.238 1.355 10 30 ADEERN C=C(Cl)COc1cc(C)n(C)n1 853674783 583228175 /nfs/dbraw/zinc/22/81/75/583228175.db2.gz IKGNKIOJGHOFOK-UHFFFAOYSA-N 0 0 186.642 1.860 10 30 ADEERN COC[C@@H](CON=C1CCC1)OC 853669427 583228210 /nfs/dbraw/zinc/22/82/10/583228210.db2.gz IRVBUELNSZSYQC-VIFPVBQESA-N 0 0 187.239 1.204 10 30 ADEERN C#CCOCCOc1cccnc1C 853676466 583228451 /nfs/dbraw/zinc/22/84/51/583228451.db2.gz CWSSSISHYFLSEQ-UHFFFAOYSA-N 0 0 191.230 1.419 10 30 ADEERN COC[C@H](CON=C1CCC1)OC 853669426 583228763 /nfs/dbraw/zinc/22/87/63/583228763.db2.gz IRVBUELNSZSYQC-SECBINFHSA-N 0 0 187.239 1.204 10 30 ADEERN COC(=O)C1(CON=C2CCC2)CC1 853669015 583228793 /nfs/dbraw/zinc/22/87/93/583228793.db2.gz AVZCSDIHIJUXHZ-UHFFFAOYSA-N 0 0 197.234 1.496 10 30 ADEERN CCN1CC[C@@H](ON=C2CCC2)C1=O 853669269 583228798 /nfs/dbraw/zinc/22/87/98/583228798.db2.gz GQNAFTNLCOSVOT-SECBINFHSA-N 0 0 196.250 1.164 10 30 ADEERN C=C(Cl)Cn1ccc(C(C)=O)n1 853680467 583229057 /nfs/dbraw/zinc/22/90/57/583229057.db2.gz DXYJZLWTIXZHQC-UHFFFAOYSA-N 0 0 184.626 1.838 10 30 ADEERN C#CCCCn1cc2c(n1)CCOC2 853707165 583229297 /nfs/dbraw/zinc/22/92/97/583229297.db2.gz CWVZPKIQTICOTG-UHFFFAOYSA-N 0 0 190.246 1.369 10 30 ADEERN C=C(Cl)COCCc1cn[nH]n1 853706360 583229393 /nfs/dbraw/zinc/22/93/93/583229393.db2.gz JAYQGBYVMZEYIG-UHFFFAOYSA-N 0 0 187.630 1.116 10 30 ADEERN CC(C)(C)NC(=O)CON=CC1CC1 853736946 583229456 /nfs/dbraw/zinc/22/94/56/583229456.db2.gz UZCULKBQQCOODW-UHFFFAOYSA-N 0 0 198.266 1.314 10 30 ADEERN C=C(Cl)Cn1cc(C)nn1 853718263 583229483 /nfs/dbraw/zinc/22/94/83/583229483.db2.gz FRASITTUIOSFSR-UHFFFAOYSA-N 0 0 157.604 1.339 10 30 ADEERN C=C(CC)Cn1c(Cl)cncc1=O 853705031 583229514 /nfs/dbraw/zinc/22/95/14/583229514.db2.gz FTQMFEVJSRTVNW-UHFFFAOYSA-N 0 0 198.653 1.863 10 30 ADEERN C=C(C)Cn1c(Cl)cncc1=O 853705083 583229789 /nfs/dbraw/zinc/22/97/89/583229789.db2.gz HZZLZHZMZOGBCY-UHFFFAOYSA-N 0 0 184.626 1.473 10 30 ADEERN C#CCCCn1ncc2ncccc21 853714982 583229801 /nfs/dbraw/zinc/22/98/01/583229801.db2.gz FRCFLPQDXWXMBC-UHFFFAOYSA-N 0 0 185.230 1.845 10 30 ADEERN C=C(C)CCn1c(Cl)cncc1=O 853706253 583229814 /nfs/dbraw/zinc/22/98/14/583229814.db2.gz YTTFWKGUOKGBGZ-UHFFFAOYSA-N 0 0 198.653 1.863 10 30 ADEERN C#CCCCOc1ccnnc1 853711985 583229864 /nfs/dbraw/zinc/22/98/64/583229864.db2.gz CKCIANLYJKKZKI-UHFFFAOYSA-N 0 0 162.192 1.269 10 30 ADEERN CC1(CON=CC2CC2)COC1 853735998 583230225 /nfs/dbraw/zinc/23/02/25/583230225.db2.gz IAMRVIXZLZIVDU-UHFFFAOYSA-N 0 0 169.224 1.435 10 30 ADEERN OC1(CCON=CC2CC2)CC1 853735188 583230274 /nfs/dbraw/zinc/23/02/74/583230274.db2.gz PRGDTEWFDLVUOB-UHFFFAOYSA-N 0 0 169.224 1.314 10 30 ADEERN Cc1nnc(CON=CC2CC2)s1 853735844 583230336 /nfs/dbraw/zinc/23/03/36/583230336.db2.gz BOCORKSKHOQXGX-UHFFFAOYSA-N 0 0 197.263 1.759 10 30 ADEERN C=C(Cl)COCc1n[nH]cc1C 853732314 583230455 /nfs/dbraw/zinc/23/04/55/583230455.db2.gz YRPMEFVIXFNAAT-UHFFFAOYSA-N 0 0 186.642 1.987 10 30 ADEERN Cc1nc(CON=CC2CC2)co1 853735964 583230464 /nfs/dbraw/zinc/23/04/64/583230464.db2.gz GMJNVKAYTCMWTJ-UHFFFAOYSA-N 0 0 180.207 1.895 10 30 ADEERN C=C(Cl)CON=C(N)[C@@H]1C[C@H]1C 853732060 583230519 /nfs/dbraw/zinc/23/05/19/583230519.db2.gz VVHOYPPGWKRZJD-IYSWYEEDSA-N 0 0 188.658 1.893 10 30 ADEERN CCn1nncc1CON=CC1CC1 853735881 583230549 /nfs/dbraw/zinc/23/05/49/583230549.db2.gz CZUIYPYCKRQUPV-UHFFFAOYSA-N 0 0 194.238 1.210 10 30 ADEERN C=C(Cl)CON=C(N)[C@H]1C[C@H]1C 853732111 583230573 /nfs/dbraw/zinc/23/05/73/583230573.db2.gz VVHOYPPGWKRZJD-VDTYLAMSSA-N 0 0 188.658 1.893 10 30 ADEERN Cn1nccc1CON=CC1CC1 853734514 583230588 /nfs/dbraw/zinc/23/05/88/583230588.db2.gz DYWZXLNDTIYCAB-UHFFFAOYSA-N 0 0 179.223 1.333 10 30 ADEERN CN1CCC[C@@H](ON=CC2CC2)C1=O 853734353 583230595 /nfs/dbraw/zinc/23/05/95/583230595.db2.gz BBYUPKFZBFXQLG-SECBINFHSA-N 0 0 196.250 1.020 10 30 ADEERN Cc1cc(CON=CC2CC2)nn1C 853735922 583230600 /nfs/dbraw/zinc/23/06/00/583230600.db2.gz FHFKALGTNHJQAV-UHFFFAOYSA-N 0 0 193.250 1.641 10 30 ADEERN C#CCOCCn1cc(C2CC2)cn1 853732050 583230641 /nfs/dbraw/zinc/23/06/41/583230641.db2.gz VNTDYZJIAVPCDO-UHFFFAOYSA-N 0 0 190.246 1.410 10 30 ADEERN COC[C@@H](CON=CC1CC1)OC 853736086 583230713 /nfs/dbraw/zinc/23/07/13/583230713.db2.gz LCCYSUYMLURECJ-VIFPVBQESA-N 0 0 187.239 1.060 10 30 ADEERN COC[C@H](CON=CC1CC1)OC 853736085 583230781 /nfs/dbraw/zinc/23/07/81/583230781.db2.gz LCCYSUYMLURECJ-SECBINFHSA-N 0 0 187.239 1.060 10 30 ADEERN Cc1nnc(CON=CC2CC2)o1 853735983 583230808 /nfs/dbraw/zinc/23/08/08/583230808.db2.gz HJCKQSDYDIRQJI-UHFFFAOYSA-N 0 0 181.195 1.290 10 30 ADEERN CCc1nnc(CON=CC2CC2)o1 853734579 583230814 /nfs/dbraw/zinc/23/08/14/583230814.db2.gz FYBAFVDRDSILCO-UHFFFAOYSA-N 0 0 195.222 1.544 10 30 ADEERN C(=NOC[C@H]1CCCOC1)C1CC1 853734459 583230818 /nfs/dbraw/zinc/23/08/18/583230818.db2.gz DKLDVNSFJLPHIU-JTQLQIEISA-N 0 0 183.251 1.825 10 30 ADEERN C#CCCOc1c(C)[nH]ccc1=O 853726223 583230845 /nfs/dbraw/zinc/23/08/45/583230845.db2.gz GLHQDYWYQPOVND-UHFFFAOYSA-N 0 0 177.203 1.085 10 30 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/nfs/dbraw/zinc/28/52/70/583285270.db2.gz BAVSOKYAPHJBGF-ZNFPMYQNSA-N 0 0 164.204 1.351 10 30 ADEERN C=CCOC(=O)c1conc1C 860429660 583285339 /nfs/dbraw/zinc/28/53/39/583285339.db2.gz AFHGEEZVVQYPJB-UHFFFAOYSA-N 0 0 167.164 1.326 10 30 ADEERN C#C[C@H](C)OC(=O)C12CC(C1)C2 860560053 583285390 /nfs/dbraw/zinc/28/53/90/583285390.db2.gz BAVSOKYAPHJBGF-JEUQWKINSA-N 0 0 164.204 1.351 10 30 ADEERN C#C[C@H](C)OC(=O)c1conc1C 860560354 583285404 /nfs/dbraw/zinc/28/54/04/583285404.db2.gz GSCXSRKAJJOJDM-LURJTMIESA-N 0 0 179.175 1.162 10 30 ADEERN C=CCCOC(=O)c1conc1CC 860433496 583285409 /nfs/dbraw/zinc/28/54/09/583285409.db2.gz GYAADXYTFXWXHN-UHFFFAOYSA-N 0 0 195.218 1.970 10 30 ADEERN C=C(C)COC(=O)c1conc1C 860431034 583285454 /nfs/dbraw/zinc/28/54/54/583285454.db2.gz HFMKDAYTOWMOMG-UHFFFAOYSA-N 0 0 181.191 1.716 10 30 ADEERN CC[C@@H](C#N)OC(=O)c1conc1C 860432500 583285458 /nfs/dbraw/zinc/28/54/58/583285458.db2.gz DUXYUZIKGWHZAP-ZETCQYMHSA-N 0 0 194.190 1.442 10 30 ADEERN CC#CCCOC(=O)c1conc1C 860432563 583285589 /nfs/dbraw/zinc/28/55/89/583285589.db2.gz GNVIUICSJVLWSP-UHFFFAOYSA-N 0 0 193.202 1.553 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H](OCC)C(C)C 860560974 583285612 /nfs/dbraw/zinc/28/56/12/583285612.db2.gz LYYRJKIDZINQNJ-VHSXEESVSA-N 0 0 198.262 1.612 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H](OCC)C(C)C 860560972 583285623 /nfs/dbraw/zinc/28/56/23/583285623.db2.gz LYYRJKIDZINQNJ-NXEZZACHSA-N 0 0 198.262 1.612 10 30 ADEERN C#C[C@@H](C)OC(=O)c1conc1C 860560355 583285660 /nfs/dbraw/zinc/28/56/60/583285660.db2.gz GSCXSRKAJJOJDM-ZCFIWIBFSA-N 0 0 179.175 1.162 10 30 ADEERN C#CCOC(=O)c1conc1CC 860436165 583285697 /nfs/dbraw/zinc/28/56/97/583285697.db2.gz DGCFAZABJQEGAP-UHFFFAOYSA-N 0 0 179.175 1.027 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H](OCC)C(C)C 860560975 583285716 /nfs/dbraw/zinc/28/57/16/583285716.db2.gz LYYRJKIDZINQNJ-ZJUUUORDSA-N 0 0 198.262 1.612 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H](OCC)C(C)C 860560973 583285754 /nfs/dbraw/zinc/28/57/54/583285754.db2.gz LYYRJKIDZINQNJ-UWVGGRQHSA-N 0 0 198.262 1.612 10 30 ADEERN C#CCOC(=O)[C@@H]1C[C@H]1c1ccco1 860438544 583285812 /nfs/dbraw/zinc/28/58/12/583285812.db2.gz AMIPRTPQIRWQKP-RKDXNWHRSA-N 0 0 190.198 1.560 10 30 ADEERN C=CC[C@H](C)OC(=O)C1(COC)CC1 860901501 583288421 /nfs/dbraw/zinc/28/84/21/583288421.db2.gz RGIMZGZTZIQEJW-VIFPVBQESA-N 0 0 198.262 1.921 10 30 ADEERN C=C[C@H](C)OC(=O)C1CC(OC)C1 860681084 583286331 /nfs/dbraw/zinc/28/63/31/583286331.db2.gz BMRAKINTMUXPCZ-UEJVZZJDSA-N 0 0 184.235 1.529 10 30 ADEERN C=C(C)[C@H](C)OC(=O)c1cccnn1 860654351 583286333 /nfs/dbraw/zinc/28/63/33/583286333.db2.gz RHXGCBDLTLKDRX-QMMMGPOBSA-N 0 0 192.218 1.598 10 30 ADEERN C=C[C@H](C)OC(=O)C12CC(C1)C2 860681138 583286335 /nfs/dbraw/zinc/28/63/35/583286335.db2.gz CQINBSPRNOVLJD-JEUQWKINSA-N 0 0 166.220 1.904 10 30 ADEERN C=CCOCCCC(=O)OCC=C 201683851 583286337 /nfs/dbraw/zinc/28/63/37/583286337.db2.gz CMBSQQYVWMSPLD-UHFFFAOYSA-N 0 0 184.235 1.698 10 30 ADEERN C#C[C@H](OC(=O)C12CC(C1)C2)C1CC1 860628847 583286406 /nfs/dbraw/zinc/28/64/06/583286406.db2.gz BVUKCSOKWZNQJV-BSTRBVHOSA-N 0 0 190.242 1.742 10 30 ADEERN C#C[C@H](CC)OC(=O)c1cccnn1 860663570 583286419 /nfs/dbraw/zinc/28/64/19/583286419.db2.gz PHNPVJCMZOSUSA-MRVPVSSYSA-N 0 0 190.202 1.045 10 30 ADEERN C#C[C@@H](OC(=O)C12CC(C1)C2)C1CC1 860628848 583286450 /nfs/dbraw/zinc/28/64/50/583286450.db2.gz BVUKCSOKWZNQJV-KRBLXSNTSA-N 0 0 190.242 1.742 10 30 ADEERN C#C[C@H](CC)OC(=O)C12CC(C1)C2 860662995 583286524 /nfs/dbraw/zinc/28/65/24/583286524.db2.gz HYINECPZGHVFOL-INWMGODYSA-N 0 0 178.231 1.742 10 30 ADEERN C#C[C@@H](CC)OC(=O)C12CC(C1)C2 860662997 583286610 /nfs/dbraw/zinc/28/66/10/583286610.db2.gz HYINECPZGHVFOL-YUCVTWSNSA-N 0 0 178.231 1.742 10 30 ADEERN C=C[C@@H](C)OC(=O)C12CC(C1)C2 860681139 583286621 /nfs/dbraw/zinc/28/66/21/583286621.db2.gz CQINBSPRNOVLJD-ZNFPMYQNSA-N 0 0 166.220 1.904 10 30 ADEERN C=C[C@@H](C)OC(=O)C1CC(OC)C1 860681083 583286677 /nfs/dbraw/zinc/28/66/77/583286677.db2.gz BMRAKINTMUXPCZ-AFPNSQJFSA-N 0 0 184.235 1.529 10 30 ADEERN C#C[C@@H](CC)OC(=O)C1CC(OC)C1 860663018 583286681 /nfs/dbraw/zinc/28/66/81/583286681.db2.gz HZLWOMKYSLGDHZ-KYHHOPLUSA-N 0 0 196.246 1.366 10 30 ADEERN C=C[C@H](C)OC(=O)Cn1cncc1C 860680981 583286716 /nfs/dbraw/zinc/28/67/16/583286716.db2.gz AHKIXUGAKNSRED-VIFPVBQESA-N 0 0 194.234 1.309 10 30 ADEERN C=C[C@H](C)OC(=O)COCC(F)F 860681940 583286794 /nfs/dbraw/zinc/28/67/94/583286794.db2.gz NOUBOXHPJDUYFA-LURJTMIESA-N 0 0 194.177 1.386 10 30 ADEERN C=C[C@@H](C)OC(=O)Cn1cncc1C 860680980 583286826 /nfs/dbraw/zinc/28/68/26/583286826.db2.gz AHKIXUGAKNSRED-SECBINFHSA-N 0 0 194.234 1.309 10 30 ADEERN C#C[C@H](CC)OC(=O)C1CC(OC)C1 860663017 583286961 /nfs/dbraw/zinc/28/69/61/583286961.db2.gz HZLWOMKYSLGDHZ-HWOCKDDLSA-N 0 0 196.246 1.366 10 30 ADEERN C=C(C)[C@@H](C)OC(=O)c1cccnn1 860654350 583287015 /nfs/dbraw/zinc/28/70/15/583287015.db2.gz RHXGCBDLTLKDRX-MRVPVSSYSA-N 0 0 192.218 1.598 10 30 ADEERN C#C[C@@H](CC)OC(=O)c1cccnn1 860663571 583287024 /nfs/dbraw/zinc/28/70/24/583287024.db2.gz PHNPVJCMZOSUSA-QMMMGPOBSA-N 0 0 190.202 1.045 10 30 ADEERN Cc1nocc1C(=O)OC(C)(C)C#N 860605234 583287036 /nfs/dbraw/zinc/28/70/36/583287036.db2.gz FYPCVXXQHLVEGX-UHFFFAOYSA-N 0 0 194.190 1.442 10 30 ADEERN C=C[C@@H](C)OC(=O)COCC(F)F 860681941 583287144 /nfs/dbraw/zinc/28/71/44/583287144.db2.gz NOUBOXHPJDUYFA-ZCFIWIBFSA-N 0 0 194.177 1.386 10 30 ADEERN CC1(C)CCCC[C@@H]1C(=O)NO 117794833 583287356 /nfs/dbraw/zinc/28/73/56/583287356.db2.gz YKXGANOUNBUTOD-SSDOTTSWSA-N 0 0 171.240 1.708 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@H](CC)OC 860907749 583287407 /nfs/dbraw/zinc/28/74/07/583287407.db2.gz HSPJOTJDRDFCSO-IUCAKERBSA-N 0 0 186.251 1.919 10 30 ADEERN C=CC[C@@H](C)OC(=O)C[C@@H](C)OC 860903314 583287487 /nfs/dbraw/zinc/28/74/87/583287487.db2.gz XGFXZPYDFZKBIC-RKDXNWHRSA-N 0 0 186.251 1.919 10 30 ADEERN C#CCN(C(=O)C12CC(C1)C2)C1CC1 860840654 583287490 /nfs/dbraw/zinc/28/74/90/583287490.db2.gz NGMNOGPVXCIUBQ-UHFFFAOYSA-N 0 0 189.258 1.411 10 30 ADEERN C=CC[C@@H](C)OC(=O)[C@@H]1OCC[C@@H]1C 860897296 583287530 /nfs/dbraw/zinc/28/75/30/583287530.db2.gz WBGIVUCCOQZDIL-IVZWLZJFSA-N 0 0 198.262 1.919 10 30 ADEERN C=CC[C@@H](C)OC(=O)[C@]1(C)CCOC1 860900238 583287557 /nfs/dbraw/zinc/28/75/57/583287557.db2.gz BIVNPIXWVJPZPD-MWLCHTKSSA-N 0 0 198.262 1.921 10 30 ADEERN C=CC[C@@H](C)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 860896001 583287729 /nfs/dbraw/zinc/28/77/29/583287729.db2.gz DMLPJXVXHVYBHQ-BWZBUEFSSA-N 0 0 199.206 1.159 10 30 ADEERN C=CC[C@H](C)OC(=O)C[C@H](C)OC 860903313 583287755 /nfs/dbraw/zinc/28/77/55/583287755.db2.gz XGFXZPYDFZKBIC-IUCAKERBSA-N 0 0 186.251 1.919 10 30 ADEERN C=CC[C@@H](C)OC(=O)[C@@]1(C)CCOC1 860900237 583287839 /nfs/dbraw/zinc/28/78/39/583287839.db2.gz BIVNPIXWVJPZPD-KOLCDFICSA-N 0 0 198.262 1.921 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@@H](CC)OC 860907748 583287849 /nfs/dbraw/zinc/28/78/49/583287849.db2.gz HSPJOTJDRDFCSO-DTWKUNHWSA-N 0 0 186.251 1.919 10 30 ADEERN CC1(C)CCCC[C@H]1C(=O)NO 117794834 583287865 /nfs/dbraw/zinc/28/78/65/583287865.db2.gz YKXGANOUNBUTOD-ZETCQYMHSA-N 0 0 171.240 1.708 10 30 ADEERN C=CC[C@@H](C)OC(=O)[C@@H](CC)OC 860907750 583287899 /nfs/dbraw/zinc/28/78/99/583287899.db2.gz HSPJOTJDRDFCSO-RKDXNWHRSA-N 0 0 186.251 1.919 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 860896002 583287968 /nfs/dbraw/zinc/28/79/68/583287968.db2.gz DMLPJXVXHVYBHQ-XLPZGREQSA-N 0 0 199.206 1.159 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@@]1(C)CCOC1 860900239 583288014 /nfs/dbraw/zinc/28/80/14/583288014.db2.gz BIVNPIXWVJPZPD-ONGXEEELSA-N 0 0 198.262 1.921 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@@H]1OCC[C@@H]1C 860897297 583288025 /nfs/dbraw/zinc/28/80/25/583288025.db2.gz WBGIVUCCOQZDIL-LPEHRKFASA-N 0 0 198.262 1.919 10 30 ADEERN C=CC[C@@H](C)OC(=O)C1CC(OC)C1 860899428 583288139 /nfs/dbraw/zinc/28/81/39/583288139.db2.gz KTAVLVVPOUKLBN-XNWIYYODSA-N 0 0 198.262 1.919 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@@H]1[C@H]2COC[C@H]21 860900039 583288150 /nfs/dbraw/zinc/28/81/50/583288150.db2.gz WNFBFRMUCUMRPB-AXTSPUMRSA-N 0 0 196.246 1.387 10 30 ADEERN C#CCO[C@H](C)C(=O)O[C@H](C)CC=C 860896206 583288181 /nfs/dbraw/zinc/28/81/81/583288181.db2.gz JEBYRRSUWRAZKM-NXEZZACHSA-N 0 0 196.246 1.533 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@H](OC)C1CC1 860899187 583288184 /nfs/dbraw/zinc/28/81/84/583288184.db2.gz TWPZIHJCTGPPDR-WCBMZHEXSA-N 0 0 198.262 1.919 10 30 ADEERN C=CC[C@@H](C)OC(=O)c1ccnn1C 860902784 583288188 /nfs/dbraw/zinc/28/81/88/583288188.db2.gz LNIONCKGQAWUCY-MRVPVSSYSA-N 0 0 194.234 1.542 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@@H]1CO[C@@H](C)C1 860902054 583288198 /nfs/dbraw/zinc/28/81/98/583288198.db2.gz WKUNRSHOCSHMDY-GUBZILKMSA-N 0 0 198.262 1.919 10 30 ADEERN C=CC[C@H](C)OC(=O)c1ccnnc1 860900846 583288266 /nfs/dbraw/zinc/28/82/66/583288266.db2.gz ITUDWNPFIMFTKX-QMMMGPOBSA-N 0 0 192.218 1.598 10 30 ADEERN C=CC[C@H](C)OC(=O)c1cncnc1 860901184 583288258 /nfs/dbraw/zinc/28/82/58/583288258.db2.gz NTTHUDYYXRYICZ-QMMMGPOBSA-N 0 0 192.218 1.598 10 30 ADEERN C=CC[C@H](C)OC(=O)c1cncn1C 860898264 583288283 /nfs/dbraw/zinc/28/82/83/583288283.db2.gz HFEBYCYUENPVOB-QMMMGPOBSA-N 0 0 194.234 1.542 10 30 ADEERN C=CC[C@@H](C)OC(=O)c1cccnn1 860896760 583288292 /nfs/dbraw/zinc/28/82/92/583288292.db2.gz GJIULPKTZSRJHY-MRVPVSSYSA-N 0 0 192.218 1.598 10 30 ADEERN C=CC[C@@H](C)OC(=O)c1cncn1C 860898263 583288300 /nfs/dbraw/zinc/28/83/00/583288300.db2.gz HFEBYCYUENPVOB-MRVPVSSYSA-N 0 0 194.234 1.542 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@@H]1CO[C@H](C)C1 860902053 583288336 /nfs/dbraw/zinc/28/83/36/583288336.db2.gz WKUNRSHOCSHMDY-AEJSXWLSSA-N 0 0 198.262 1.919 10 30 ADEERN C#CCO[C@@H](C)C(=O)O[C@@H](C)CC=C 860896207 583288342 /nfs/dbraw/zinc/28/83/42/583288342.db2.gz JEBYRRSUWRAZKM-UWVGGRQHSA-N 0 0 196.246 1.533 10 30 ADEERN C=CC[C@H](C)OC(=O)[C@H]1CCC(=O)C1 860898805 583288348 /nfs/dbraw/zinc/28/83/48/583288348.db2.gz FKDPEQNZFALKEO-IUCAKERBSA-N 0 0 196.246 1.863 10 30 ADEERN C=CC[C@H](C)OC(=O)C1CC(OC)C1 860899426 583288377 /nfs/dbraw/zinc/28/83/77/583288377.db2.gz KTAVLVVPOUKLBN-IDKOKCKLSA-N 0 0 198.262 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/nfs/dbraw/zinc/29/23/79/583292379.db2.gz WEWHSZCDWKCHFA-SNVBAGLBSA-N 0 0 196.246 1.368 10 30 ADEERN C#CC[C@H](COC)OC(=O)C(C)C 861285626 583292413 /nfs/dbraw/zinc/29/24/13/583292413.db2.gz RQOTUYRWPFGBLJ-SECBINFHSA-N 0 0 184.235 1.224 10 30 ADEERN C#CC[C@@H](COC)OC(=O)CCCC 861285543 583292448 /nfs/dbraw/zinc/29/24/48/583292448.db2.gz PPTNTGKZVWDVPE-JTQLQIEISA-N 0 0 198.262 1.758 10 30 ADEERN C#CC[C@H](COC)OC(=O)[C@H]1C[C@H]1C 861282043 583292461 /nfs/dbraw/zinc/29/24/61/583292461.db2.gz HRQXYZKBMVBTHI-BBBLOLIVSA-N 0 0 196.246 1.224 10 30 ADEERN C#CC[C@@H](COC)OC(=O)CCC 861285003 583292470 /nfs/dbraw/zinc/29/24/70/583292470.db2.gz DBGGYKWZGJSRQG-VIFPVBQESA-N 0 0 184.235 1.368 10 30 ADEERN C#C[C@@H](CC)NC(=O)C12CC(C1)C2 861309406 583292473 /nfs/dbraw/zinc/29/24/73/583292473.db2.gz RFGXNVNRPYSDFN-YUCVTWSNSA-N 0 0 177.247 1.315 10 30 ADEERN C#C[C@H](CCC)NC(=O)C12CC(C1)C2 861299390 583292477 /nfs/dbraw/zinc/29/24/77/583292477.db2.gz OXSOUEYMDGGDMZ-SQLBVSGCSA-N 0 0 191.274 1.705 10 30 ADEERN C#CC[C@H](COC)OC(=O)C(C)(C)C 861284873 583292501 /nfs/dbraw/zinc/29/25/01/583292501.db2.gz AIPOUIQHKDSJPC-SECBINFHSA-N 0 0 198.262 1.614 10 30 ADEERN C#CC[C@H](COC)OC(=O)/C(C)=C\C 861279991 583292551 /nfs/dbraw/zinc/29/25/51/583292551.db2.gz QEEGFUBDUWFGDK-ABRRARGCSA-N 0 0 196.246 1.534 10 30 ADEERN C#CC[C@@H](COC)OC(=O)C1CCC1 861288188 583292571 /nfs/dbraw/zinc/29/25/71/583292571.db2.gz WEWHSZCDWKCHFA-JTQLQIEISA-N 0 0 196.246 1.368 10 30 ADEERN C#CC[C@H](COC)OC(=O)[C@H](C)CC 861283726 583292602 /nfs/dbraw/zinc/29/26/02/583292602.db2.gz WAVLJVIQTUTSTQ-NXEZZACHSA-N 0 0 198.262 1.614 10 30 ADEERN C#C[C@H](CC)NC(=O)C12CC(C1)C2 861309405 583292605 /nfs/dbraw/zinc/29/26/05/583292605.db2.gz RFGXNVNRPYSDFN-INWMGODYSA-N 0 0 177.247 1.315 10 30 ADEERN C#CC[C@@H](COC)OC(=O)[C@@H]1C[C@H]1C 861277310 583292607 /nfs/dbraw/zinc/29/26/07/583292607.db2.gz HRQXYZKBMVBTHI-KXUCPTDWSA-N 0 0 196.246 1.224 10 30 ADEERN C#CC[C@@H](COC)OC(=O)/C(C)=C/C 861279994 583292628 /nfs/dbraw/zinc/29/26/28/583292628.db2.gz QEEGFUBDUWFGDK-ZKXNXJMVSA-N 0 0 196.246 1.534 10 30 ADEERN C#CC[C@@H](COC)OC(=O)[C@H]1C[C@@H]1C 861277309 583292678 /nfs/dbraw/zinc/29/26/78/583292678.db2.gz HRQXYZKBMVBTHI-GUBZILKMSA-N 0 0 196.246 1.224 10 30 ADEERN C#CC[C@H](COC)OC(=O)CCC 861285002 583292697 /nfs/dbraw/zinc/29/26/97/583292697.db2.gz DBGGYKWZGJSRQG-SECBINFHSA-N 0 0 184.235 1.368 10 30 ADEERN C#CC[C@@H](COC)OC(=O)C(C)(C)C 861284874 583292795 /nfs/dbraw/zinc/29/27/95/583292795.db2.gz AIPOUIQHKDSJPC-VIFPVBQESA-N 0 0 198.262 1.614 10 30 ADEERN C#CC[C@H](COC)OC(=O)[C@@H]1C[C@H]1C 861277311 583292822 /nfs/dbraw/zinc/29/28/22/583292822.db2.gz HRQXYZKBMVBTHI-OPRDCNLKSA-N 0 0 196.246 1.224 10 30 ADEERN C#CC[C@H](COC)OC(=O)CCC=C 861283054 583292846 /nfs/dbraw/zinc/29/28/46/583292846.db2.gz DVYMGLFFSISSFF-SNVBAGLBSA-N 0 0 196.246 1.534 10 30 ADEERN C#CC[C@@H](COC)OC(=O)[C@@H](C)CC 861283727 583292860 /nfs/dbraw/zinc/29/28/60/583292860.db2.gz WAVLJVIQTUTSTQ-UWVGGRQHSA-N 0 0 198.262 1.614 10 30 ADEERN C#CC[C@@H](COC)OC(=O)C(C)C 861285627 583292876 /nfs/dbraw/zinc/29/28/76/583292876.db2.gz RQOTUYRWPFGBLJ-VIFPVBQESA-N 0 0 184.235 1.224 10 30 ADEERN C#CC[C@H](COC)OC(=O)CC(C)C 861288026 583292894 /nfs/dbraw/zinc/29/28/94/583292894.db2.gz QWCCSCSRQNGWNC-SNVBAGLBSA-N 0 0 198.262 1.614 10 30 ADEERN C#CC[C@H](COC)OC(=O)C=C(C)C 861288017 583292908 /nfs/dbraw/zinc/29/29/08/583292908.db2.gz QQPDTOGQMUKPND-SNVBAGLBSA-N 0 0 196.246 1.534 10 30 ADEERN C#CC[C@@H](COC)OC(=O)C=C(C)C 861288016 583292954 /nfs/dbraw/zinc/29/29/54/583292954.db2.gz QQPDTOGQMUKPND-JTQLQIEISA-N 0 0 196.246 1.534 10 30 ADEERN C#CCN(C)C(=O)[C@H](OCC)C(C)C 861270604 583293034 /nfs/dbraw/zinc/29/30/34/583293034.db2.gz BPWVHEGDFXURPV-SNVBAGLBSA-N 0 0 197.278 1.139 10 30 ADEERN C#CC[C@H](COC)OC(=O)[C@@H](C)CC 861283728 583293037 /nfs/dbraw/zinc/29/30/37/583293037.db2.gz WAVLJVIQTUTSTQ-VHSXEESVSA-N 0 0 198.262 1.614 10 30 ADEERN C#CCN(C)C(=O)[C@@H](OCC)C(C)C 861270595 583293052 /nfs/dbraw/zinc/29/30/52/583293052.db2.gz BPWVHEGDFXURPV-JTQLQIEISA-N 0 0 197.278 1.139 10 30 ADEERN C#CC[C@H](COC)OC(=O)CCCC 861285544 583293085 /nfs/dbraw/zinc/29/30/85/583293085.db2.gz PPTNTGKZVWDVPE-SNVBAGLBSA-N 0 0 198.262 1.758 10 30 ADEERN C#C[C@@H](CCC)NC(=O)C12CC(C1)C2 861299391 583293087 /nfs/dbraw/zinc/29/30/87/583293087.db2.gz OXSOUEYMDGGDMZ-YZRBJQDESA-N 0 0 191.274 1.705 10 30 ADEERN C#CC[C@@H](COC)OC(=O)/C(C)=C\C 861279992 583293091 /nfs/dbraw/zinc/29/30/91/583293091.db2.gz QEEGFUBDUWFGDK-MBACFSSFSA-N 0 0 196.246 1.534 10 30 ADEERN C#CC[C@H](COC)OC(=O)[C@H]1C[C@@H]1C 861277308 583293095 /nfs/dbraw/zinc/29/30/95/583293095.db2.gz HRQXYZKBMVBTHI-AEJSXWLSSA-N 0 0 196.246 1.224 10 30 ADEERN C#CC[C@@H](COC)OC(=O)[C@H](C)CC 861283729 583293105 /nfs/dbraw/zinc/29/31/05/583293105.db2.gz WAVLJVIQTUTSTQ-ZJUUUORDSA-N 0 0 198.262 1.614 10 30 ADEERN C#CC[C@H](COC)OC(=O)/C(C)=C/C 861279993 583293109 /nfs/dbraw/zinc/29/31/09/583293109.db2.gz QEEGFUBDUWFGDK-OLKPEBQYSA-N 0 0 196.246 1.534 10 30 ADEERN C#CC[C@@H](COC)OC(=O)CCC=C 861283053 583293113 /nfs/dbraw/zinc/29/31/13/583293113.db2.gz DVYMGLFFSISSFF-JTQLQIEISA-N 0 0 196.246 1.534 10 30 ADEERN C#CC[C@H](COC)OC(=O)[C@@H]1C[C@@H]1C 861282044 583293119 /nfs/dbraw/zinc/29/31/19/583293119.db2.gz HRQXYZKBMVBTHI-IVZWLZJFSA-N 0 0 196.246 1.224 10 30 ADEERN C#C[C@@H](NC(=O)C12CC(C1)C2)C(C)C 861513541 583293299 /nfs/dbraw/zinc/29/32/99/583293299.db2.gz JPCPIQUGWJSKRH-SQLBVSGCSA-N 0 0 191.274 1.561 10 30 ADEERN CC#CC(=O)NC[C@@H](COC)C(C)C 885800039 583293499 /nfs/dbraw/zinc/29/34/99/583293499.db2.gz BOALZSINHFSWIT-JTQLQIEISA-N 0 0 197.278 1.045 10 30 ADEERN C#C[C@H](NC(=O)C12CC(C1)C2)C(C)C 861513542 583293722 /nfs/dbraw/zinc/29/37/22/583293722.db2.gz JPCPIQUGWJSKRH-YZRBJQDESA-N 0 0 191.274 1.561 10 30 ADEERN C=C[C@H](C)OC(=O)CCC 118271160 583293833 /nfs/dbraw/zinc/29/38/33/583293833.db2.gz DLFPFFJQUAZKBR-ZETCQYMHSA-N 0 0 142.198 1.904 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)C12CC(C1)C2 861342779 583293891 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/nfs/dbraw/zinc/38/58/86/583385886.db2.gz RBMDDYMGFAJKIL-PGBBXKAQSA-N 0 0 180.251 1.226 10 30 ADEERN CC#CC(=O)N[C@H]1CCCC2(CC2)C1 888696024 583386014 /nfs/dbraw/zinc/38/60/14/583386014.db2.gz MJERUJKBRWPQKD-JTQLQIEISA-N 0 0 191.274 1.849 10 30 ADEERN CC#CC(=O)N[C@@H]1CCCC2(CC2)C1 888696025 583386165 /nfs/dbraw/zinc/38/61/65/583386165.db2.gz MJERUJKBRWPQKD-SNVBAGLBSA-N 0 0 191.274 1.849 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)NC/C=C/C 875876668 583386169 /nfs/dbraw/zinc/38/61/69/583386169.db2.gz RBMDDYMGFAJKIL-VPIOIWJLSA-N 0 0 180.251 1.226 10 30 ADEERN C#CCN(C(=O)NC/C=C\C)C1CC1 875874996 583386183 /nfs/dbraw/zinc/38/61/83/583386183.db2.gz DPBKVJKDKXWUBR-HYXAFXHYSA-N 0 0 192.262 1.370 10 30 ADEERN C#CC[C@@H]1CCN(C(=O)C2=CCC2)C1 875878276 583386190 /nfs/dbraw/zinc/38/61/90/583386190.db2.gz GGUSXQVDGNENOX-SNVBAGLBSA-N 0 0 189.258 1.578 10 30 ADEERN C#C[C@H](C)N(C)C(=O)NC/C=C/C 875876666 583386350 /nfs/dbraw/zinc/38/63/50/583386350.db2.gz RBMDDYMGFAJKIL-IWGCBNPKSA-N 0 0 180.251 1.226 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)NC/C=C\C 875876670 583386420 /nfs/dbraw/zinc/38/64/20/583386420.db2.gz RBMDDYMGFAJKIL-WILPJHFFSA-N 0 0 180.251 1.226 10 30 ADEERN C#CCN(C(=O)NC/C=C/C)C1CC1 875874995 583386441 /nfs/dbraw/zinc/38/64/41/583386441.db2.gz DPBKVJKDKXWUBR-HWKANZROSA-N 0 0 192.262 1.370 10 30 ADEERN CS/C=C\C(=O)N(C)[C@@H](C)C#N 876448780 583386609 /nfs/dbraw/zinc/38/66/09/583386609.db2.gz BYPZWVGSQZMMFH-MJSGSUOKSA-N 0 0 184.264 1.234 10 30 ADEERN CS/C=C/C(=O)N(C)[C@H](C)C#N 876448781 583386628 /nfs/dbraw/zinc/38/66/28/583386628.db2.gz BYPZWVGSQZMMFH-SMMXGFFBSA-N 0 0 184.264 1.234 10 30 ADEERN CS/C=C/C(=O)N(C)[C@@H](C)C#N 876448779 583386655 /nfs/dbraw/zinc/38/66/55/583386655.db2.gz BYPZWVGSQZMMFH-KPJROHGDSA-N 0 0 184.264 1.234 10 30 ADEERN CS/C=C\C(=O)N(C)[C@H](C)C#N 876448778 583386686 /nfs/dbraw/zinc/38/66/86/583386686.db2.gz BYPZWVGSQZMMFH-IQXGSHKSSA-N 0 0 184.264 1.234 10 30 ADEERN CN(CC#N)Cc1ccc(Cl)nn1 876589051 583388006 /nfs/dbraw/zinc/38/80/06/583388006.db2.gz 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/nfs/dbraw/zinc/39/45/40/583394540.db2.gz FZUDZUNUVATNTN-QMMMGPOBSA-N 0 0 190.246 1.663 10 30 ADEERN CN(CCF)Cc1cccc(C#N)n1 877550552 583395184 /nfs/dbraw/zinc/39/51/84/583395184.db2.gz INZLPMMMGQCZLU-UHFFFAOYSA-N 0 0 193.225 1.355 10 30 ADEERN CC1CC(Cn2ccnc2C#N)C1 877888597 583399030 /nfs/dbraw/zinc/39/90/30/583399030.db2.gz DDEOXUPTTUJSNN-UHFFFAOYSA-N 0 0 175.235 1.801 10 30 ADEERN C#CCNC(=O)[C@]1(C)CCC[C@H]1CC 877966549 583401578 /nfs/dbraw/zinc/40/15/78/583401578.db2.gz OGNOMTLQDLAWSA-ZYHUDNBSSA-N 0 0 193.290 1.952 10 30 ADEERN C=CC[C@@H](C)[N@@H+](C)CC(=O)NCC 877974171 583401668 /nfs/dbraw/zinc/40/16/68/583401668.db2.gz PFBPRHZBVVDNPN-SECBINFHSA-N 0 0 184.283 1.019 10 30 ADEERN C#CCNC(=O)[C@@]1(C)CCC[C@@H]1CC 877966547 583401690 /nfs/dbraw/zinc/40/16/90/583401690.db2.gz OGNOMTLQDLAWSA-JQWIXIFHSA-N 0 0 193.290 1.952 10 30 ADEERN C#CCNC(=O)[C@@]1(C)CCC[C@H]1CC 877966548 583401691 /nfs/dbraw/zinc/40/16/91/583401691.db2.gz OGNOMTLQDLAWSA-PWSUYJOCSA-N 0 0 193.290 1.952 10 30 ADEERN C=CC[N@@H+](CCN(C#N)CC)C(C)C 877977538 583401704 /nfs/dbraw/zinc/40/17/04/583401704.db2.gz ZUUBUVBJXPPHRO-UHFFFAOYSA-N 0 0 195.310 1.686 10 30 ADEERN C=CC[C@@H](C(=O)OC)[N@H+](C)CC1CC1 877973031 583401865 /nfs/dbraw/zinc/40/18/65/583401865.db2.gz TWDSGEJXZZHCRF-JTQLQIEISA-N 0 0 197.278 1.446 10 30 ADEERN C=CC[C@@H](C)[N@H+](CC)CC(=O)NC 877987066 583401941 /nfs/dbraw/zinc/40/19/41/583401941.db2.gz ZCMCCJFTEVIEOI-SECBINFHSA-N 0 0 184.283 1.019 10 30 ADEERN C=CC[C@H](C)[N@@H+](C)CC(=O)NCC 877974172 583402021 /nfs/dbraw/zinc/40/20/21/583402021.db2.gz PFBPRHZBVVDNPN-VIFPVBQESA-N 0 0 184.283 1.019 10 30 ADEERN C=CC[C@H](C)[N@H+](CC)CC(=O)NC 877987067 583402243 /nfs/dbraw/zinc/40/22/43/583402243.db2.gz ZCMCCJFTEVIEOI-VIFPVBQESA-N 0 0 184.283 1.019 10 30 ADEERN C#CCNC(=O)[C@]1(C)CCC[C@@H]1CC 877966546 583402283 /nfs/dbraw/zinc/40/22/83/583402283.db2.gz OGNOMTLQDLAWSA-CMPLNLGQSA-N 0 0 193.290 1.952 10 30 ADEERN C=C(C)CN(CC)C(=O)COC1CC1 878006928 583403200 /nfs/dbraw/zinc/40/32/00/583403200.db2.gz DYVHUKTYEMWULK-UHFFFAOYSA-N 0 0 197.278 1.590 10 30 ADEERN C=CC(C)(C)CC(=O)NOCC 878008400 583403364 /nfs/dbraw/zinc/40/33/64/583403364.db2.gz HEVYFNCTAZRMAJ-UHFFFAOYSA-N 0 0 171.240 1.656 10 30 ADEERN C#CCN(CC#C)CC1(CC#N)CC1 878152024 583406244 /nfs/dbraw/zinc/40/62/44/583406244.db2.gz GQTHPOZDRQYATK-UHFFFAOYSA-N 0 0 186.258 1.249 10 30 ADEERN C=CC[C@@H](C)N(C)Cc1noc(C)n1 878381146 583409478 /nfs/dbraw/zinc/40/94/78/583409478.db2.gz KIFFHZGWEVTHOK-MRVPVSSYSA-N 0 0 195.266 1.774 10 30 ADEERN C=CC[C@H](C)N1CCS(=O)CC1 878093148 583404888 /nfs/dbraw/zinc/40/48/88/583404888.db2.gz GJRFTWUBNVGGIA-VIFPVBQESA-N 0 0 187.308 1.015 10 30 ADEERN C=CC[C@@H](C)N1CCS(=O)CC1 878093147 583405193 /nfs/dbraw/zinc/40/51/93/583405193.db2.gz GJRFTWUBNVGGIA-SECBINFHSA-N 0 0 187.308 1.015 10 30 ADEERN C[C@]1(c2ccccc2)C[C@H]1C(=O)NO 878096467 583405364 /nfs/dbraw/zinc/40/53/64/583405364.db2.gz RTJSTVLQQFTSTA-GXSJLCMTSA-N 0 0 191.230 1.470 10 30 ADEERN C=CC[C@H](C(=O)OC)[N@@H+]1CCC[C@H]1C 878150967 583405936 /nfs/dbraw/zinc/40/59/36/583405936.db2.gz RCRVTJSFFNOGFV-NXEZZACHSA-N 0 0 197.278 1.588 10 30 ADEERN C#CC[N@H+](CC)CC[C@@H](O)C(C)C 878167295 583406066 /nfs/dbraw/zinc/40/60/66/583406066.db2.gz RVXQVGUNZSUFSN-LLVKDONJSA-N 0 0 183.295 1.349 10 30 ADEERN C#CC[N@@H+](CC)C[C@H]1CC(C)(C)CO1 878167345 583406156 /nfs/dbraw/zinc/40/61/56/583406156.db2.gz SPSNBRNFUKYNPG-LLVKDONJSA-N 0 0 195.306 1.757 10 30 ADEERN C#CC[N@@H+](CC)C[C@@H]1CC(C)(C)CO1 878167347 583406169 /nfs/dbraw/zinc/40/61/69/583406169.db2.gz SPSNBRNFUKYNPG-NSHDSACASA-N 0 0 195.306 1.757 10 30 ADEERN C#CCN(CC#C)CC(F)(F)CC 878152312 583406193 /nfs/dbraw/zinc/40/61/93/583406193.db2.gz JFHBHMLLNMPKES-UHFFFAOYSA-N 0 0 185.217 1.600 10 30 ADEERN C=CC[C@H](C(=O)OC)[N@@H+]1CCC[C@@H]1C 878150969 583406196 /nfs/dbraw/zinc/40/61/96/583406196.db2.gz RCRVTJSFFNOGFV-VHSXEESVSA-N 0 0 197.278 1.588 10 30 ADEERN C=CC[C@@H](C(=O)OC)[N@@H+]1CCC[C@H]1C 878150970 583406216 /nfs/dbraw/zinc/40/62/16/583406216.db2.gz RCRVTJSFFNOGFV-ZJUUUORDSA-N 0 0 197.278 1.588 10 30 ADEERN C#CCN(CC)CC(F)(F)CC 878167158 583406345 /nfs/dbraw/zinc/40/63/45/583406345.db2.gz ONJHZQTWSVQNPQ-UHFFFAOYSA-N 0 0 175.222 1.987 10 30 ADEERN C=CC[C@@H](C(=O)OC)[N@@H+]1CCC[C@@H]1C 878150968 583406385 /nfs/dbraw/zinc/40/63/85/583406385.db2.gz RCRVTJSFFNOGFV-UWVGGRQHSA-N 0 0 197.278 1.588 10 30 ADEERN C#CC[N@H+](CC)CC[C@H](O)C(C)C 878167297 583406480 /nfs/dbraw/zinc/40/64/80/583406480.db2.gz RVXQVGUNZSUFSN-NSHDSACASA-N 0 0 183.295 1.349 10 30 ADEERN C=CC[C@@H](C)[N@@H+]1C[C@@H]2CC[C@H](C1)O2 878152357 583406721 /nfs/dbraw/zinc/40/67/21/583406721.db2.gz KBLUWRPGIWWCBD-MXWKQRLJSA-N 0 0 181.279 1.814 10 30 ADEERN C#CCN(CC#C)Cc1nocc1C 878152288 583406793 /nfs/dbraw/zinc/40/67/93/583406793.db2.gz IMTOCQLGQURQAU-UHFFFAOYSA-N 0 0 188.230 1.051 10 30 ADEERN C#CCN(CC#CC)CC(F)(F)CC 878136446 583406820 /nfs/dbraw/zinc/40/68/20/583406820.db2.gz ZFJJZJJAXNTFPV-UHFFFAOYSA-N 0 0 199.244 1.990 10 30 ADEERN C=CC[C@H](C)[N@@H+]1C[C@@H]2CC[C@H](C1)O2 878152356 583406855 /nfs/dbraw/zinc/40/68/55/583406855.db2.gz KBLUWRPGIWWCBD-GARJFASQSA-N 0 0 181.279 1.814 10 30 ADEERN C=CC[C@H](C)N(C)Cc1nc[nH]n1 878176493 583407365 /nfs/dbraw/zinc/40/73/65/583407365.db2.gz LOYAHXGWRHXTFE-QMMMGPOBSA-N 0 0 180.255 1.201 10 30 ADEERN C=CC[C@@H](C)N(C)Cc1nc[nH]n1 878176492 583407401 /nfs/dbraw/zinc/40/74/01/583407401.db2.gz LOYAHXGWRHXTFE-MRVPVSSYSA-N 0 0 180.255 1.201 10 30 ADEERN C#CCN(CC)Cc1nocc1C 878167473 583407429 /nfs/dbraw/zinc/40/74/29/583407429.db2.gz UJCPVSNULKVRFH-UHFFFAOYSA-N 0 0 178.235 1.438 10 30 ADEERN C=CC[C@H](C)N(C)Cc1noc(C)n1 878381149 583409427 /nfs/dbraw/zinc/40/94/27/583409427.db2.gz KIFFHZGWEVTHOK-QMMMGPOBSA-N 0 0 195.266 1.774 10 30 ADEERN C=CC[C@@H](C)N1CC(=O)N(C2CC2)C1 878532660 583411470 /nfs/dbraw/zinc/41/14/70/583411470.db2.gz VGZJLFYRGVHFDQ-SECBINFHSA-N 0 0 194.278 1.215 10 30 ADEERN C=CC[C@H](C(=O)OC)N(C)CC(=C)C 878383340 583409691 /nfs/dbraw/zinc/40/96/91/583409691.db2.gz NSRXYCLICHIJAC-SNVBAGLBSA-N 0 0 197.278 1.612 10 30 ADEERN C=CC[C@@H](C(=O)OC)N1CC=CCC1 878385249 583409980 /nfs/dbraw/zinc/40/99/80/583409980.db2.gz WRRIWFLXMBEYFL-JTQLQIEISA-N 0 0 195.262 1.366 10 30 ADEERN C=C(C)CN(C)Cc1nocc1C 878383155 583409996 /nfs/dbraw/zinc/40/99/96/583409996.db2.gz JTUMPSSSVHHDMO-UHFFFAOYSA-N 0 0 180.251 1.991 10 30 ADEERN C=CC[C@@H](C(=O)OC)N(C)CC(=C)C 878383339 583410064 /nfs/dbraw/zinc/41/00/64/583410064.db2.gz NSRXYCLICHIJAC-JTQLQIEISA-N 0 0 197.278 1.612 10 30 ADEERN C=CC[C@H](C(=O)OC)N1CC=CCC1 878385250 583410105 /nfs/dbraw/zinc/41/01/05/583410105.db2.gz WRRIWFLXMBEYFL-SNVBAGLBSA-N 0 0 195.262 1.366 10 30 ADEERN C=CC[C@@H](C)N(C)c1ccn(C)n1 878450142 583410338 /nfs/dbraw/zinc/41/03/38/583410338.db2.gz IWJRMWWJORICDD-SECBINFHSA-N 0 0 179.267 1.821 10 30 ADEERN C=CC[C@H](C(=O)OC)N(C)CC=C 878461246 583410504 /nfs/dbraw/zinc/41/05/04/583410504.db2.gz JBENOGQNSIVNNZ-SECBINFHSA-N 0 0 183.251 1.222 10 30 ADEERN 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/nfs/dbraw/zinc/07/33/57/491073357.db2.gz OLLXXJCMJKPMMQ-UHFFFAOYSA-N 0 0 166.224 1.893 10 30 ADEERN C=CCCCNS(=O)(=O)CCC 307962244 491073361 /nfs/dbraw/zinc/07/33/61/491073361.db2.gz MZPJWPGKAJRNJY-UHFFFAOYSA-N 0 0 191.296 1.282 10 30 ADEERN C=CC[C@@H](CC)NC(=O)N(C)C 307965707 491073417 /nfs/dbraw/zinc/07/34/17/491073417.db2.gz BTVDUMLAZAEJGT-MRVPVSSYSA-N 0 0 170.256 1.612 10 30 ADEERN C=C(C)C[C@H](C)C(=O)NCCF 307966019 491073423 /nfs/dbraw/zinc/07/34/23/491073423.db2.gz RDGWTLUUEYQOOI-QMMMGPOBSA-N 0 0 173.231 1.674 10 30 ADEERN C=CC[C@H](CC)NC(=O)N(C)C 307965708 491073448 /nfs/dbraw/zinc/07/34/48/491073448.db2.gz BTVDUMLAZAEJGT-QMMMGPOBSA-N 0 0 170.256 1.612 10 30 ADEERN C=CCC1(C(=O)NCC)CCC1 307966338 491073535 /nfs/dbraw/zinc/07/35/35/491073535.db2.gz CDKVIQISSJNBKM-UHFFFAOYSA-N 0 0 167.252 1.869 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)NCCF 307966018 491073555 /nfs/dbraw/zinc/07/35/55/491073555.db2.gz RDGWTLUUEYQOOI-MRVPVSSYSA-N 0 0 173.231 1.674 10 30 ADEERN C=CCCCNC(=O)[C@H](C)OC 307969274 491073643 /nfs/dbraw/zinc/07/36/43/491073643.db2.gz WAROZINCQGFZKX-QMMMGPOBSA-N 0 0 171.240 1.104 10 30 ADEERN C=CCN(C)C(=O)NCC1CC1 307967706 491073717 /nfs/dbraw/zinc/07/37/17/491073717.db2.gz DHYJQVWVQNKNPJ-UHFFFAOYSA-N 0 0 168.240 1.224 10 30 ADEERN C=CCCCNC(=O)[C@@H](C)OC 307969273 491073775 /nfs/dbraw/zinc/07/37/75/491073775.db2.gz WAROZINCQGFZKX-MRVPVSSYSA-N 0 0 171.240 1.104 10 30 ADEERN C=CC[C@@H](CC)NC(=O)C1CC1 307970643 491073831 /nfs/dbraw/zinc/07/38/31/491073831.db2.gz GUHYCXXZCNYJJO-SECBINFHSA-N 0 0 167.252 1.867 10 30 ADEERN C=CCOCCNC(=O)CCC 307971756 491073875 /nfs/dbraw/zinc/07/38/75/491073875.db2.gz YJBCTLRIXYBJAY-UHFFFAOYSA-N 0 0 171.240 1.105 10 30 ADEERN C=CC[C@H](CC)NC(=O)C1CC1 307970644 491073972 /nfs/dbraw/zinc/07/39/72/491073972.db2.gz GUHYCXXZCNYJJO-VIFPVBQESA-N 0 0 167.252 1.867 10 30 ADEERN C=CCN(C)C(=O)CCC(F)F 307972694 491074008 /nfs/dbraw/zinc/07/40/08/491074008.db2.gz IFNFKYXODUPDDF-UHFFFAOYSA-N 0 0 177.194 1.676 10 30 ADEERN C=C(CC)CSc1nnnn1C 308012852 491076075 /nfs/dbraw/zinc/07/60/75/491076075.db2.gz GKXPFBZLDABTPD-UHFFFAOYSA-N 0 0 184.268 1.268 10 30 ADEERN C=CCCCNC(=O)NC(C)C 308014816 491076107 /nfs/dbraw/zinc/07/61/07/491076107.db2.gz QZZYBQJSUWGAPP-UHFFFAOYSA-N 0 0 170.256 1.660 10 30 ADEERN C=CCCN(C)Cc1cocn1 307992811 491074935 /nfs/dbraw/zinc/07/49/35/491074935.db2.gz URCJLSPUYTYUCO-UHFFFAOYSA-N 0 0 166.224 1.683 10 30 ADEERN C=CCCCNC(=O)N(C)CC 308028826 491076233 /nfs/dbraw/zinc/07/62/33/491076233.db2.gz YQFOSUQIYUBYCB-UHFFFAOYSA-N 0 0 170.256 1.614 10 30 ADEERN C=CCCCCNC(=O)C1CC1 308027653 491076235 /nfs/dbraw/zinc/07/62/35/491076235.db2.gz HVCXIHMLTBROGC-UHFFFAOYSA-N 0 0 167.252 1.869 10 30 ADEERN C=C[C@H](C)NC(=O)N(C)CCC 308003867 491075569 /nfs/dbraw/zinc/07/55/69/491075569.db2.gz CINYSPPZQLMNPP-QMMMGPOBSA-N 0 0 170.256 1.612 10 30 ADEERN C=CCN(C)C(=O)[C@H](C)C(C)C 308001806 491075578 /nfs/dbraw/zinc/07/55/78/491075578.db2.gz BGZZOOOKSWQQOV-SECBINFHSA-N 0 0 169.268 1.923 10 30 ADEERN C=C[C@@](C)(CC)C(=O)NCCF 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C=CCCCNC(=O)[C@@H]1C[C@H]1C 308052969 491076914 /nfs/dbraw/zinc/07/69/14/491076914.db2.gz SUBZJDLNOXAVHA-RKDXNWHRSA-N 0 0 167.252 1.725 10 30 ADEERN C=CCCCNC(=O)[C@H]1C[C@H]1C 308052963 491077040 /nfs/dbraw/zinc/07/70/40/491077040.db2.gz SUBZJDLNOXAVHA-BDAKNGLRSA-N 0 0 167.252 1.725 10 30 ADEERN C=CCCCNC(=O)[C@H]1C[C@@H]1C 308052968 491077050 /nfs/dbraw/zinc/07/70/50/491077050.db2.gz SUBZJDLNOXAVHA-IUCAKERBSA-N 0 0 167.252 1.725 10 30 ADEERN C=CCCCNC(=O)[C@@H]1C[C@@H]1C 308052967 491077062 /nfs/dbraw/zinc/07/70/62/491077062.db2.gz SUBZJDLNOXAVHA-DTWKUNHWSA-N 0 0 167.252 1.725 10 30 ADEERN C=C(C)[C@H](CO)Sc1ncco1 308075896 491077505 /nfs/dbraw/zinc/07/75/05/491077505.db2.gz DJCNRFSJBJKBEW-ZETCQYMHSA-N 0 0 185.248 1.704 10 30 ADEERN C=C(C)[C@@H](CO)Sc1ncco1 308075895 491077606 /nfs/dbraw/zinc/07/76/06/491077606.db2.gz DJCNRFSJBJKBEW-SSDOTTSWSA-N 0 0 185.248 1.704 10 30 ADEERN C=CCN(C)C(=O)CCOCC 308072114 491077635 /nfs/dbraw/zinc/07/76/35/491077635.db2.gz BFTXOFHPZSQSGG-UHFFFAOYSA-N 0 0 171.240 1.057 10 30 ADEERN C=CCCCNC(=O)NCCF 308090049 491078136 /nfs/dbraw/zinc/07/81/36/491078136.db2.gz SHSLVTCIONGBRU-UHFFFAOYSA-N 0 0 174.219 1.221 10 30 ADEERN C=CCCCOCc1ncc[nH]1 308100845 491078231 /nfs/dbraw/zinc/07/82/31/491078231.db2.gz GCHLFOOTHMNTTJ-UHFFFAOYSA-N 0 0 166.224 1.893 10 30 ADEERN C=CCCCNC(=O)CC1CC1 308124195 491078745 /nfs/dbraw/zinc/07/87/45/491078745.db2.gz UATPBEUHZPCXAD-UHFFFAOYSA-N 0 0 167.252 1.869 10 30 ADEERN CC#CCNC(=O)CCC(F)F 308121238 491078812 /nfs/dbraw/zinc/07/88/12/491078812.db2.gz QGBJTBRXEYWABB-UHFFFAOYSA-N 0 0 175.178 1.171 10 30 ADEERN C=C(C)C[C@H](C)C(=O)NCCCO 308129728 491079071 /nfs/dbraw/zinc/07/90/71/491079071.db2.gz AAAKMSQYWGGTQX-VIFPVBQESA-N 0 0 185.267 1.087 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)NCCCO 308129725 491079099 /nfs/dbraw/zinc/07/90/99/491079099.db2.gz AAAKMSQYWGGTQX-SECBINFHSA-N 0 0 185.267 1.087 10 30 ADEERN C=C[C@H](C)NC(=O)N[C@H](C)C(C)C 308134469 491079371 /nfs/dbraw/zinc/07/93/71/491079371.db2.gz DJTDDADJVWAKTI-DTWKUNHWSA-N 0 0 184.283 1.905 10 30 ADEERN C=C[C@@H](C)NC(=O)N[C@H](C)C(C)C 308134471 491079393 /nfs/dbraw/zinc/07/93/93/491079393.db2.gz DJTDDADJVWAKTI-RKDXNWHRSA-N 0 0 184.283 1.905 10 30 ADEERN C=C[C@@H](C)NC(=O)N[C@@H](C)C(C)C 308134468 491079428 /nfs/dbraw/zinc/07/94/28/491079428.db2.gz DJTDDADJVWAKTI-BDAKNGLRSA-N 0 0 184.283 1.905 10 30 ADEERN CC#CCCNC(=O)C1(CC)CC1 308133226 491079471 /nfs/dbraw/zinc/07/94/71/491079471.db2.gz GJWMPRMIWVBMLK-UHFFFAOYSA-N 0 0 179.263 1.706 10 30 ADEERN C=C[C@H](C)NC(=O)N[C@@H](C)C(C)C 308134470 491079526 /nfs/dbraw/zinc/07/95/26/491079526.db2.gz DJTDDADJVWAKTI-IUCAKERBSA-N 0 0 184.283 1.905 10 30 ADEERN C=CCOCCNc1nc(C)ns1 308139636 491079975 /nfs/dbraw/zinc/07/99/75/491079975.db2.gz KIHGHUXPDGEYPS-UHFFFAOYSA-N 0 0 199.279 1.461 10 30 ADEERN C=C[C@H](C)NC(=O)CCOCC 308139176 491079987 /nfs/dbraw/zinc/07/99/87/491079987.db2.gz GFWOPRUFUPPFHY-QMMMGPOBSA-N 0 0 171.240 1.104 10 30 ADEERN C=CCCN(C)c1cccnn1 308140037 491079989 /nfs/dbraw/zinc/07/99/89/491079989.db2.gz GVDHRRMZRADRNA-UHFFFAOYSA-N 0 0 163.224 1.489 10 30 ADEERN C=C[C@@H](C)NC(=O)CCOCC 308139175 491080011 /nfs/dbraw/zinc/08/00/11/491080011.db2.gz GFWOPRUFUPPFHY-MRVPVSSYSA-N 0 0 171.240 1.104 10 30 ADEERN C=C(C)CN(C)Cc1csnn1 308139546 491080127 /nfs/dbraw/zinc/08/01/27/491080127.db2.gz GLDRJJYTPNVMIM-UHFFFAOYSA-N 0 0 183.280 1.546 10 30 ADEERN C=CC[C@@H](CO)NC(=O)C(C)(C)C 308142036 491080240 /nfs/dbraw/zinc/08/02/40/491080240.db2.gz JGZSPTKIBNJHME-QMMMGPOBSA-N 0 0 185.267 1.086 10 30 ADEERN C=CCOCCNc1ncccn1 308140820 491080254 /nfs/dbraw/zinc/08/02/54/491080254.db2.gz LBYINMZYKOYGNM-UHFFFAOYSA-N 0 0 179.223 1.091 10 30 ADEERN C=CCN(C)C(=O)N[C@H](C)C(C)C 308143264 491080339 /nfs/dbraw/zinc/08/03/39/491080339.db2.gz ACZJUQJMIYAYSU-SECBINFHSA-N 0 0 184.283 1.858 10 30 ADEERN C=CCN(C)C(=O)N[C@@H](C)C(C)C 308143265 491080374 /nfs/dbraw/zinc/08/03/74/491080374.db2.gz ACZJUQJMIYAYSU-VIFPVBQESA-N 0 0 184.283 1.858 10 30 ADEERN C=CC[C@H](CO)NC(=O)C(C)(C)C 308142034 491080383 /nfs/dbraw/zinc/08/03/83/491080383.db2.gz JGZSPTKIBNJHME-MRVPVSSYSA-N 0 0 185.267 1.086 10 30 ADEERN C=CCS(=O)(=O)N(C)CC(=C)C 308143519 491080591 /nfs/dbraw/zinc/08/05/91/491080591.db2.gz IPOUWJVXWHSNLQ-UHFFFAOYSA-N 0 0 189.280 1.010 10 30 ADEERN C=C(C)CN(C)C(=O)[C@H](CC)OC 308145475 491080696 /nfs/dbraw/zinc/08/06/96/491080696.db2.gz AFQOOXLVVNESRC-VIFPVBQESA-N 0 0 185.267 1.446 10 30 ADEERN C=C(C)CN(C)C(=O)[C@@H](CC)OC 308145474 491080712 /nfs/dbraw/zinc/08/07/12/491080712.db2.gz AFQOOXLVVNESRC-SECBINFHSA-N 0 0 185.267 1.446 10 30 ADEERN C=CCCOc1cc(C)n(C)n1 308159131 491081743 /nfs/dbraw/zinc/08/17/43/491081743.db2.gz QJBNUJLSARKITP-UHFFFAOYSA-N 0 0 166.224 1.683 10 30 ADEERN C=CCOCCNc1ccccn1 308159440 491081779 /nfs/dbraw/zinc/08/17/79/491081779.db2.gz VVMNINXSSRXCJB-UHFFFAOYSA-N 0 0 178.235 1.696 10 30 ADEERN C=CCOCCNc1nnc(C)s1 308161697 491081812 /nfs/dbraw/zinc/08/18/12/491081812.db2.gz XBFQTDXGEKEXMI-UHFFFAOYSA-N 0 0 199.279 1.461 10 30 ADEERN C=CCNC(=O)NC(C)(C)C(F)F 308164768 491082256 /nfs/dbraw/zinc/08/22/56/491082256.db2.gz WZVOITKEZNLXBX-UHFFFAOYSA-N 0 0 192.209 1.515 10 30 ADEERN C=CCCN(C)C(=O)N(CC)CC 308170034 491082289 /nfs/dbraw/zinc/08/22/89/491082289.db2.gz CFJBSUKZFKZDIK-UHFFFAOYSA-N 0 0 184.283 1.956 10 30 ADEERN C=CCOCCNC(=O)CCCC 308171700 491082565 /nfs/dbraw/zinc/08/25/65/491082565.db2.gz BRNBQTNEGWVXHE-UHFFFAOYSA-N 0 0 185.267 1.495 10 30 ADEERN C=C[C@@](C)(CCOC)C(=O)N(C)C 308183200 491082915 /nfs/dbraw/zinc/08/29/15/491082915.db2.gz HQWGJFKWUBHOGA-JTQLQIEISA-N 0 0 185.267 1.303 10 30 ADEERN C=C[C@](C)(CCOC)C(=O)N(C)C 308183201 491082964 /nfs/dbraw/zinc/08/29/64/491082964.db2.gz HQWGJFKWUBHOGA-SNVBAGLBSA-N 0 0 185.267 1.303 10 30 ADEERN C=CCCCNC(=O)C(C)(C)OC 308191615 491083404 /nfs/dbraw/zinc/08/34/04/491083404.db2.gz ODMRGWXVSNCYIN-UHFFFAOYSA-N 0 0 185.267 1.494 10 30 ADEERN C=CCOCCNC(=O)C(C)(C)C 308198411 491083896 /nfs/dbraw/zinc/08/38/96/491083896.db2.gz SQDRPQZTUCJVDZ-UHFFFAOYSA-N 0 0 185.267 1.351 10 30 ADEERN C=CCCCNC(=O)c1cscn1 308197492 491084017 /nfs/dbraw/zinc/08/40/17/491084017.db2.gz SCJZVRNTVWDTHZ-UHFFFAOYSA-N 0 0 196.275 1.839 10 30 ADEERN C=CCNC(=O)c1ncc(CC)s1 308217360 491085083 /nfs/dbraw/zinc/08/50/83/491085083.db2.gz ASMJTPZOQODIHI-UHFFFAOYSA-N 0 0 196.275 1.621 10 30 ADEERN C=C(C)CN(C)C(=O)COC(F)F 308217272 491085128 /nfs/dbraw/zinc/08/51/28/491085128.db2.gz ARASVPVUULQWCF-UHFFFAOYSA-N 0 0 193.193 1.260 10 30 ADEERN C=CCCCNC(=O)[C@H]1CCCS1 308216679 491085159 /nfs/dbraw/zinc/08/51/59/491085159.db2.gz AKSZEZWQPXMRCF-SECBINFHSA-N 0 0 199.319 1.964 10 30 ADEERN C=C(C)CCn1cc(CCO)cn1 308217725 491085164 /nfs/dbraw/zinc/08/51/64/491085164.db2.gz AUNQBPKALWDNPN-UHFFFAOYSA-N 0 0 180.251 1.384 10 30 ADEERN C=CCCCNC(=O)[C@@H]1CCCS1 308216682 491085241 /nfs/dbraw/zinc/08/52/41/491085241.db2.gz AKSZEZWQPXMRCF-VIFPVBQESA-N 0 0 199.319 1.964 10 30 ADEERN C=CCCCN(C)c1nnc(C)o1 308219439 491085427 /nfs/dbraw/zinc/08/54/27/491085427.db2.gz BTKROKZTONEENQ-UHFFFAOYSA-N 0 0 181.239 1.780 10 30 ADEERN C=CCN[C@@](C)(COC)C(F)(F)F 308219411 491085432 /nfs/dbraw/zinc/08/54/32/491085432.db2.gz BSZUYQYHIFUORX-ZETCQYMHSA-N 0 0 197.200 1.729 10 30 ADEERN C=CCN[C@](C)(COC)C(F)(F)F 308219409 491085440 /nfs/dbraw/zinc/08/54/40/491085440.db2.gz BSZUYQYHIFUORX-SSDOTTSWSA-N 0 0 197.200 1.729 10 30 ADEERN C=CC[C@@H](CO)NC(=O)CCCC 308222290 491085578 /nfs/dbraw/zinc/08/55/78/491085578.db2.gz LSYNUYFBMVPBKB-VIFPVBQESA-N 0 0 185.267 1.230 10 30 ADEERN CC#CCNC(=O)N(C)CC1CC1 308220861 491085640 /nfs/dbraw/zinc/08/56/40/491085640.db2.gz CHTFYQQOMNZNFA-UHFFFAOYSA-N 0 0 180.251 1.061 10 30 ADEERN C=CC[C@H](CO)NC(=O)CCCC 308222289 491085670 /nfs/dbraw/zinc/08/56/70/491085670.db2.gz LSYNUYFBMVPBKB-SECBINFHSA-N 0 0 185.267 1.230 10 30 ADEERN C=CCNC(=O)N[C@H]1C[C@H]1CCC 308248496 491088073 /nfs/dbraw/zinc/08/80/73/491088073.db2.gz ZMTQJZDICPVARR-BDAKNGLRSA-N 0 0 182.267 1.660 10 30 ADEERN C=CCNC(=O)N[C@@H]1C[C@@H]1CCC 308248497 491088136 /nfs/dbraw/zinc/08/81/36/491088136.db2.gz ZMTQJZDICPVARR-DTWKUNHWSA-N 0 0 182.267 1.660 10 30 ADEERN C=CCNC(=O)N[C@H]1C[C@@H]1CCC 308248498 491088163 /nfs/dbraw/zinc/08/81/63/491088163.db2.gz ZMTQJZDICPVARR-IUCAKERBSA-N 0 0 182.267 1.660 10 30 ADEERN C=CCN(C)C(=O)NC[C@H]1C[C@H]1C 308250558 491088313 /nfs/dbraw/zinc/08/83/13/491088313.db2.gz HFFWESXFRALYRY-RKDXNWHRSA-N 0 0 182.267 1.470 10 30 ADEERN C=C[C@@H](C)NC(=O)N(C)CC1CC1 308250664 491088326 /nfs/dbraw/zinc/08/83/26/491088326.db2.gz HGRBFCMKZLBAAG-MRVPVSSYSA-N 0 0 182.267 1.612 10 30 ADEERN C=C[C@H](C)NC(=O)N(C)CC1CC1 308250667 491088341 /nfs/dbraw/zinc/08/83/41/491088341.db2.gz HGRBFCMKZLBAAG-QMMMGPOBSA-N 0 0 182.267 1.612 10 30 ADEERN C=CCN(C)C(=O)NC[C@@H]1C[C@H]1C 308250547 491088348 /nfs/dbraw/zinc/08/83/48/491088348.db2.gz HFFWESXFRALYRY-BDAKNGLRSA-N 0 0 182.267 1.470 10 30 ADEERN C=CCN(C)C(=O)NC[C@H]1C[C@@H]1C 308250551 491088373 /nfs/dbraw/zinc/08/83/73/491088373.db2.gz HFFWESXFRALYRY-DTWKUNHWSA-N 0 0 182.267 1.470 10 30 ADEERN C=CCN(C)C(=O)NC[C@@H]1C[C@@H]1C 308250554 491088385 /nfs/dbraw/zinc/08/83/85/491088385.db2.gz HFFWESXFRALYRY-IUCAKERBSA-N 0 0 182.267 1.470 10 30 ADEERN C=C[C@H](C)NC(=O)[C@H]1C[C@@H]1C(C)C 308251455 491088576 /nfs/dbraw/zinc/08/85/76/491088576.db2.gz HNBXXENYWOXEJU-AEJSXWLSSA-N 0 0 181.279 1.969 10 30 ADEERN C=C[C@H](C)NC(=O)[C@@H]1C[C@@H]1C(C)C 308251457 491088593 /nfs/dbraw/zinc/08/85/93/491088593.db2.gz HNBXXENYWOXEJU-IVZWLZJFSA-N 0 0 181.279 1.969 10 30 ADEERN C=C[C@H](C)NC(=O)[C@@H]1C[C@H]1C(C)C 308251458 491088606 /nfs/dbraw/zinc/08/86/06/491088606.db2.gz HNBXXENYWOXEJU-LPEHRKFASA-N 0 0 181.279 1.969 10 30 ADEERN C=C[C@H](C)NC(=O)[C@H]1C[C@H]1C(C)C 308251456 491088607 /nfs/dbraw/zinc/08/86/07/491088607.db2.gz HNBXXENYWOXEJU-GUBZILKMSA-N 0 0 181.279 1.969 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)NCC#CC 308252561 491088740 /nfs/dbraw/zinc/08/87/40/491088740.db2.gz GLOJKUDXGZVXCV-SNVBAGLBSA-N 0 0 179.263 1.728 10 30 ADEERN C=C(C)C[C@H](C)C(=O)NCC#CC 308252560 491088785 /nfs/dbraw/zinc/08/87/85/491088785.db2.gz GLOJKUDXGZVXCV-JTQLQIEISA-N 0 0 179.263 1.728 10 30 ADEERN C=C(C)CNC(=O)N(C)CC1CC1 308253970 491088970 /nfs/dbraw/zinc/08/89/70/491088970.db2.gz HOCIRSNFBOASNG-UHFFFAOYSA-N 0 0 182.267 1.614 10 30 ADEERN C=CCCCNC(=O)CCCOC 308255607 491089227 /nfs/dbraw/zinc/08/92/27/491089227.db2.gz IYLXVHMXFWGYNO-UHFFFAOYSA-N 0 0 185.267 1.495 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)N(C)CCO 308256297 491089242 /nfs/dbraw/zinc/08/92/42/491089242.db2.gz KUVAXUULLJWGAA-SECBINFHSA-N 0 0 185.267 1.039 10 30 ADEERN C=CCCCNC(=O)N(C)CC=C 308256862 491089254 /nfs/dbraw/zinc/08/92/54/491089254.db2.gz JXPKHKMMIPHEOF-UHFFFAOYSA-N 0 0 182.267 1.780 10 30 ADEERN C=CCCCNC(=O)[C@H](O)C(C)C 308257269 491089299 /nfs/dbraw/zinc/08/92/99/491089299.db2.gz LJZCNTVSZYXEPO-SECBINFHSA-N 0 0 185.267 1.086 10 30 ADEERN C=C(C)C[C@H](C)C(=O)N(C)CCO 308256298 491089301 /nfs/dbraw/zinc/08/93/01/491089301.db2.gz KUVAXUULLJWGAA-VIFPVBQESA-N 0 0 185.267 1.039 10 30 ADEERN C=C(CC)CN(C)c1ccn(C)n1 308286062 491092486 /nfs/dbraw/zinc/09/24/86/491092486.db2.gz DNJREEZIOHPYSY-UHFFFAOYSA-N 0 0 179.267 1.823 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)NC[C@H](C)O 308257773 491089435 /nfs/dbraw/zinc/08/94/35/491089435.db2.gz LWCRFDYUWBXEQX-BDAKNGLRSA-N 0 0 185.267 1.086 10 30 ADEERN C=C(C)C[C@H](C)C(=O)NC[C@@H](C)O 308257775 491089469 /nfs/dbraw/zinc/08/94/69/491089469.db2.gz LWCRFDYUWBXEQX-DTWKUNHWSA-N 0 0 185.267 1.086 10 30 ADEERN C=C(C)C[C@H](C)C(=O)NC[C@H](C)O 308257777 491089480 /nfs/dbraw/zinc/08/94/80/491089480.db2.gz LWCRFDYUWBXEQX-IUCAKERBSA-N 0 0 185.267 1.086 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)NC[C@@H](C)O 308257779 491089516 /nfs/dbraw/zinc/08/95/16/491089516.db2.gz LWCRFDYUWBXEQX-RKDXNWHRSA-N 0 0 185.267 1.086 10 30 ADEERN C=CCCCNC(=O)CC(C)(C)O 308261518 491089665 /nfs/dbraw/zinc/08/96/65/491089665.db2.gz NOSGENHQGKRUCA-UHFFFAOYSA-N 0 0 185.267 1.230 10 30 ADEERN C=CCCN(C)Cc1nnc(C)s1 308261818 491089724 /nfs/dbraw/zinc/08/97/24/491089724.db2.gz MWNANMHYRBFCGP-UHFFFAOYSA-N 0 0 197.307 1.854 10 30 ADEERN C=CCCCNC(=O)COCC=C 308264202 491090002 /nfs/dbraw/zinc/09/00/02/491090002.db2.gz OFKXDCUEXONVEW-UHFFFAOYSA-N 0 0 183.251 1.271 10 30 ADEERN C=CCCCNC(=O)N[C@H](C)C=C 308266302 491090295 /nfs/dbraw/zinc/09/02/95/491090295.db2.gz PZMGLRUOVMPRSE-SECBINFHSA-N 0 0 182.267 1.826 10 30 ADEERN C=CCCCNC(=O)N[C@@H](C)C=C 308266303 491090303 /nfs/dbraw/zinc/09/03/03/491090303.db2.gz PZMGLRUOVMPRSE-VIFPVBQESA-N 0 0 182.267 1.826 10 30 ADEERN C=C[C@H](C)NC(=O)NC[C@@H]1C[C@@H]1C 308268917 491090643 /nfs/dbraw/zinc/09/06/43/491090643.db2.gz RARJBEXRJJMVGQ-CIUDSAMLSA-N 0 0 182.267 1.516 10 30 ADEERN C=C[C@H](C)NC(=O)NC[C@@H]1C[C@H]1C 308268919 491090685 /nfs/dbraw/zinc/09/06/85/491090685.db2.gz RARJBEXRJJMVGQ-VGMNWLOBSA-N 0 0 182.267 1.516 10 30 ADEERN C=C[C@H](C)NC(=O)NC[C@H]1C[C@@H]1C 308268920 491090727 /nfs/dbraw/zinc/09/07/27/491090727.db2.gz RARJBEXRJJMVGQ-XHNCKOQMSA-N 0 0 182.267 1.516 10 30 ADEERN C=C[C@H](C)NC(=O)NC[C@H]1C[C@H]1C 308268918 491090747 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/nfs/dbraw/zinc/76/70/40/1188767040.db2.gz SLAPIDGQRZWZOM-QMMMGPOBSA-N 0 0 141.214 1.961 10 30 ADEERN CCN(CCC#N)c1cccnn1 52815700 1188769205 /nfs/dbraw/zinc/76/92/05/1188769205.db2.gz RCUNJLMSRMJBND-UHFFFAOYSA-N 0 0 176.223 1.217 10 30 ADEERN CC(C)Cc1nnc(CCC#N)o1 58519326 1188769621 /nfs/dbraw/zinc/76/96/21/1188769621.db2.gz PFWGTBIEPSLCJZ-UHFFFAOYSA-N 0 0 179.223 1.724 10 30 ADEERN Cn1cc(Nc2ccnc(C#N)c2)cn1 61811690 1188772775 /nfs/dbraw/zinc/77/27/75/1188772775.db2.gz PUPALEVOZMVIFL-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN CC(C)OCc1cccnc1C#N 61664802 1188773027 /nfs/dbraw/zinc/77/30/27/1188773027.db2.gz WBJUMTNQLOJMBT-UHFFFAOYSA-N 0 0 176.219 1.878 10 30 ADEERN COCCOCc1cccnc1C#N 61664795 1188773047 /nfs/dbraw/zinc/77/30/47/1188773047.db2.gz ZXOWWIILAKSFSQ-UHFFFAOYSA-N 0 0 192.218 1.116 10 30 ADEERN COC[C@H](C)Oc1ncccc1C#N 69736180 1188773905 /nfs/dbraw/zinc/77/39/05/1188773905.db2.gz UGGVYUNGSKXNFZ-QMMMGPOBSA-N 0 0 192.218 1.367 10 30 ADEERN COC[C@H](C)Oc1ccccc1C#N 69736188 1188773936 /nfs/dbraw/zinc/77/39/36/1188773936.db2.gz BXNJTHNRXGXTBQ-VIFPVBQESA-N 0 0 191.230 1.972 10 30 ADEERN CN(C)Cc1cccc(C#N)c1F 75927820 1188774345 /nfs/dbraw/zinc/77/43/45/1188774345.db2.gz FWCYNPXPPDHOMI-UHFFFAOYSA-N 0 0 178.210 1.759 10 30 ADEERN Cc1n[nH]cc1-c1ccc(C#N)cn1 74283884 1188774981 /nfs/dbraw/zinc/77/49/81/1188774981.db2.gz ZJYMQBOJGRINSC-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN C=CCc1cscn1 78579437 1188776144 /nfs/dbraw/zinc/77/61/44/1188776144.db2.gz YPRQQCDPPRENKN-UHFFFAOYSA-N 0 0 125.196 1.872 10 30 ADEERN CC(C)OCc1ccnc(C#N)c1 82668858 1188776854 /nfs/dbraw/zinc/77/68/54/1188776854.db2.gz GLXNDZCWYSHPHR-UHFFFAOYSA-N 0 0 176.219 1.878 10 30 ADEERN C=CCCO[C@H](CC)C(=O)OCC 82760790 1188776920 /nfs/dbraw/zinc/77/69/20/1188776920.db2.gz KEPKTEDSBMMAJE-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN COCCOCc1ccnc(C#N)c1 82668856 1188777162 /nfs/dbraw/zinc/77/71/62/1188777162.db2.gz IOWIQTLUTNJRHS-UHFFFAOYSA-N 0 0 192.218 1.116 10 30 ADEERN C=CCCO[C@@H](CC)C(=O)OCC 82760789 1188777191 /nfs/dbraw/zinc/77/71/91/1188777191.db2.gz KEPKTEDSBMMAJE-VIFPVBQESA-N 0 0 186.251 1.921 10 30 ADEERN Cn1ccc(Nc2ncccc2C#N)n1 82685252 1188777214 /nfs/dbraw/zinc/77/72/14/1188777214.db2.gz SMEUTTIDYXLAQC-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN C#CC(C)(C)NC(=O)NC1CCCC1 87099313 1188777365 /nfs/dbraw/zinc/77/73/65/1188777365.db2.gz PDFLUDWZZWJHES-UHFFFAOYSA-N 0 0 194.278 1.640 10 30 ADEERN CC(C)(C#N)CNCc1ncc[nH]1 164669960 1188781314 /nfs/dbraw/zinc/78/13/14/1188781314.db2.gz IZMQEYXRVQRFMG-UHFFFAOYSA-N 0 0 178.239 1.049 10 30 ADEERN C#CCO[C@H]1CCCCC1=O 196280077 1188782762 /nfs/dbraw/zinc/78/27/62/1188782762.db2.gz UEIQCVPLQMQIOY-VIFPVBQESA-N 0 0 152.193 1.148 10 30 ADEERN C=CCO[C@H](CCC)C(=O)OCC 196241229 1188782871 /nfs/dbraw/zinc/78/28/71/1188782871.db2.gz PMGKVRCMNXDNNT-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN C=CCO[C@@H](CCC)C(=O)OCC 196241220 1188782935 /nfs/dbraw/zinc/78/29/35/1188782935.db2.gz PMGKVRCMNXDNNT-VIFPVBQESA-N 0 0 186.251 1.921 10 30 ADEERN C=C(C)CN(C)C(=O)CSC 196225556 1188782947 /nfs/dbraw/zinc/78/29/47/1188782947.db2.gz FCWUEIOMYVDLLY-UHFFFAOYSA-N 0 0 173.281 1.384 10 30 ADEERN C#CCO[C@@H]1CCCCC1=O 196280070 1188783012 /nfs/dbraw/zinc/78/30/12/1188783012.db2.gz UEIQCVPLQMQIOY-SECBINFHSA-N 0 0 152.193 1.148 10 30 ADEERN C#CCO[C@H](C)C=C 196671503 1188783210 /nfs/dbraw/zinc/78/32/10/1188783210.db2.gz QOCFGNMLOJUGNJ-SSDOTTSWSA-N 0 0 110.156 1.211 10 30 ADEERN C#CCO[C@@H](C)C=C 196671493 1188783240 /nfs/dbraw/zinc/78/32/40/1188783240.db2.gz QOCFGNMLOJUGNJ-ZETCQYMHSA-N 0 0 110.156 1.211 10 30 ADEERN N#Cc1c[nH]c2ncc(N)cc12 214899593 1188785682 /nfs/dbraw/zinc/78/56/82/1188785682.db2.gz ZALHHYFDDMWUPR-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN CC[C@@H](C#N)NC1CCSCC1 220727002 1188786780 /nfs/dbraw/zinc/78/67/80/1188786780.db2.gz GAFOLFXXAQYEPG-QMMMGPOBSA-N 0 0 184.308 1.774 10 30 ADEERN CC[C@H](C#N)NC1CCSCC1 220727069 1188786839 /nfs/dbraw/zinc/78/68/39/1188786839.db2.gz GAFOLFXXAQYEPG-MRVPVSSYSA-N 0 0 184.308 1.774 10 30 ADEERN N#Cc1cc(F)cc(OC2COC2)c1 227637322 1188789519 /nfs/dbraw/zinc/78/95/19/1188789519.db2.gz UWJVSNVUJSNFAY-UHFFFAOYSA-N 0 0 193.177 1.475 10 30 ADEERN CSCC[C@@H](C)N[C@H](C)C#N 228911294 1188789783 /nfs/dbraw/zinc/78/97/83/1188789783.db2.gz DVHWKAOMDFVCEB-HTQZYQBOSA-N 0 0 172.297 1.630 10 30 ADEERN CSCC[C@H](C)N[C@@H](C)C#N 228911281 1188789831 /nfs/dbraw/zinc/78/98/31/1188789831.db2.gz DVHWKAOMDFVCEB-YUMQZZPRSA-N 0 0 172.297 1.630 10 30 ADEERN CSCC[C@H](C)NCC#N 228917865 1188789875 /nfs/dbraw/zinc/78/98/75/1188789875.db2.gz JQXGQJNRJKELPA-ZETCQYMHSA-N 0 0 158.270 1.241 10 30 ADEERN CSCC[C@@H](C)NCC#N 228917860 1188789943 /nfs/dbraw/zinc/78/99/43/1188789943.db2.gz JQXGQJNRJKELPA-SSDOTTSWSA-N 0 0 158.270 1.241 10 30 ADEERN CSCC[C@@H](C)N[C@@H](C)C#N 228911270 1188790049 /nfs/dbraw/zinc/79/00/49/1188790049.db2.gz DVHWKAOMDFVCEB-SFYZADRCSA-N 0 0 172.297 1.630 10 30 ADEERN CSCC[C@H](C)N[C@H](C)C#N 228911305 1188790181 /nfs/dbraw/zinc/79/01/81/1188790181.db2.gz DVHWKAOMDFVCEB-JGVFFNPUSA-N 0 0 172.297 1.630 10 30 ADEERN CC[C@@H](CC#N)[NH2+]C(C)(C)C(C)(C)O 229166847 1188790945 /nfs/dbraw/zinc/79/09/45/1188790945.db2.gz GMKLWMPXJRVFOR-VIFPVBQESA-N 0 0 198.310 1.818 10 30 ADEERN CC[C@H](CC#N)[NH2+]C(C)(C)C(C)(C)O 229166860 1188791026 /nfs/dbraw/zinc/79/10/26/1188791026.db2.gz GMKLWMPXJRVFOR-SECBINFHSA-N 0 0 198.310 1.818 10 30 ADEERN C#CCNc1nc(C)cc(C(C)C)n1 229927737 1188791953 /nfs/dbraw/zinc/79/19/53/1188791953.db2.gz KSRLQBJDTYTONY-UHFFFAOYSA-N 0 0 189.262 1.954 10 30 ADEERN C=CCOC(=O)Nc1ncccn1 244540097 1188793757 /nfs/dbraw/zinc/79/37/57/1188793757.db2.gz ZYBQFTZQQMYEAF-UHFFFAOYSA-N 0 0 179.179 1.211 10 30 ADEERN CCCCCNC(=S)NCCC#N 244511280 1188793845 /nfs/dbraw/zinc/79/38/45/1188793845.db2.gz ZMYPWOJUEYQQGL-UHFFFAOYSA-N 0 0 199.323 1.554 10 30 ADEERN CC[C@H](C)NC(=S)NCCC#N 244236327 1188793865 /nfs/dbraw/zinc/79/38/65/1188793865.db2.gz WEQDKQBDSVAGOZ-ZETCQYMHSA-N 0 0 185.296 1.163 10 30 ADEERN C=CCOC(=O)N[C@H](C)CC 243817299 1188793869 /nfs/dbraw/zinc/79/38/69/1188793869.db2.gz QTEMYPFMWMFJCA-SSDOTTSWSA-N 0 0 157.213 1.697 10 30 ADEERN C=CCOC(=O)NCc1ccco1 244149955 1188793903 /nfs/dbraw/zinc/79/39/03/1188793903.db2.gz UUHKOKQXPXOIJN-UHFFFAOYSA-N 0 0 181.191 1.692 10 30 ADEERN C=CCNC(=O)Nc1cnc(C)cn1 243072775 1188793921 /nfs/dbraw/zinc/79/39/21/1188793921.db2.gz IMCKQCVPHJYUTL-UHFFFAOYSA-N 0 0 192.222 1.093 10 30 ADEERN C=CCOC(=O)N1C[C@@H](C)O[C@H](C)C1 243495822 1188793944 /nfs/dbraw/zinc/79/39/44/1188793944.db2.gz NSOGGPQLIPKOKE-RKDXNWHRSA-N 0 0 199.250 1.418 10 30 ADEERN C=CCNC(=O)Nc1ccc[nH]c1=O 244093197 1188794048 /nfs/dbraw/zinc/79/40/48/1188794048.db2.gz UEYWHRHIDRTZPY-UHFFFAOYSA-N 0 0 193.206 1.095 10 30 ADEERN C=CCOC(=O)NC[C@H]1CCCO1 244277126 1188794088 /nfs/dbraw/zinc/79/40/88/1188794088.db2.gz WRXAIXZHFCRRDX-MRVPVSSYSA-N 0 0 185.223 1.078 10 30 ADEERN C=CCOC(=O)NC[C@@H]1CCCO1 244277127 1188794140 /nfs/dbraw/zinc/79/41/40/1188794140.db2.gz WRXAIXZHFCRRDX-QMMMGPOBSA-N 0 0 185.223 1.078 10 30 ADEERN C=CCOC(=O)NCc1ccccn1 243657718 1188794194 /nfs/dbraw/zinc/79/41/94/1188794194.db2.gz PAYUFNNOFCTAMG-UHFFFAOYSA-N 0 0 192.218 1.494 10 30 ADEERN CC[C@@H](C)COC(=O)NCCC#N 244540716 1188794287 /nfs/dbraw/zinc/79/42/87/1188794287.db2.gz ZYKQTZSVIXZLBZ-MRVPVSSYSA-N 0 0 184.239 1.672 10 30 ADEERN CCCCNC(=S)NCCC#N 244016205 1188794306 /nfs/dbraw/zinc/79/43/06/1188794306.db2.gz SNTDDOARZUSUTL-UHFFFAOYSA-N 0 0 185.296 1.164 10 30 ADEERN C=CCOC(=O)N[C@@H](C)CC 243817300 1188794379 /nfs/dbraw/zinc/79/43/79/1188794379.db2.gz QTEMYPFMWMFJCA-ZETCQYMHSA-N 0 0 157.213 1.697 10 30 ADEERN C=CCOC(=O)N1C[C@H](C)O[C@H](C)C1 243495820 1188794503 /nfs/dbraw/zinc/79/45/03/1188794503.db2.gz NSOGGPQLIPKOKE-DTORHVGOSA-N 0 0 199.250 1.418 10 30 ADEERN C=CCOC(=O)NC1CCCC1 243442342 1188794510 /nfs/dbraw/zinc/79/45/10/1188794510.db2.gz NCNAZSXQEYTCCG-UHFFFAOYSA-N 0 0 169.224 1.841 10 30 ADEERN C=CCOC(=O)N1C[C@H](C)O[C@@H](C)C1 243495821 1188794517 /nfs/dbraw/zinc/79/45/17/1188794517.db2.gz NSOGGPQLIPKOKE-IUCAKERBSA-N 0 0 199.250 1.418 10 30 ADEERN C=CCOC(=O)Nc1cnccn1 244506045 1188794526 /nfs/dbraw/zinc/79/45/26/1188794526.db2.gz ZLNDJUOVZSXJAV-UHFFFAOYSA-N 0 0 179.179 1.211 10 30 ADEERN C=CCOC(=O)NC1CC1 243094265 1188794583 /nfs/dbraw/zinc/79/45/83/1188794583.db2.gz IYGZRRZPEUHVCF-UHFFFAOYSA-N 0 0 141.170 1.061 10 30 ADEERN C=CCNC(=O)Nc1ncccc1O 243750177 1188794587 /nfs/dbraw/zinc/79/45/87/1188794587.db2.gz PWHHQGAGRHXDSY-UHFFFAOYSA-N 0 0 193.206 1.095 10 30 ADEERN C=CCOC(=O)NCCC(C)C 243857468 1188794606 /nfs/dbraw/zinc/79/46/06/1188794606.db2.gz RHEUPCUTLFRLNK-UHFFFAOYSA-N 0 0 171.240 1.945 10 30 ADEERN CC[C@@H](C)NC(=S)NCCC#N 244236326 1188794627 /nfs/dbraw/zinc/79/46/27/1188794627.db2.gz WEQDKQBDSVAGOZ-SSDOTTSWSA-N 0 0 185.296 1.163 10 30 ADEERN C=CCOC(=O)Nc1cccnn1 243815279 1188794634 /nfs/dbraw/zinc/79/46/34/1188794634.db2.gz QSBJBHSGPKRGJW-UHFFFAOYSA-N 0 0 179.179 1.211 10 30 ADEERN C=CCOC(=O)Nc1cnc(C)cn1 243263786 1188794654 /nfs/dbraw/zinc/79/46/54/1188794654.db2.gz KUPMQOJIQOKJKL-UHFFFAOYSA-N 0 0 193.206 1.520 10 30 ADEERN C=CCOC(=O)NCCCOCC 243730378 1188794671 /nfs/dbraw/zinc/79/46/71/1188794671.db2.gz PTDQDUUNGMJNBZ-UHFFFAOYSA-N 0 0 187.239 1.325 10 30 ADEERN CC[C@H](C)COC(=O)NCCC#N 244540717 1188794683 /nfs/dbraw/zinc/79/46/83/1188794683.db2.gz ZYKQTZSVIXZLBZ-QMMMGPOBSA-N 0 0 184.239 1.672 10 30 ADEERN COC[C@@H](C)N1CCCC[C@H]1C#N 250983182 1188795085 /nfs/dbraw/zinc/79/50/85/1188795085.db2.gz JIWYQNGPCPKCKL-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN N#C[C@H]1CCCCN1C[C@H]1CCCO1 250798598 1188795183 /nfs/dbraw/zinc/79/51/83/1188795183.db2.gz AZEBXRKGBIZXOD-GHMZBOCLSA-N 0 0 194.278 1.543 10 30 ADEERN N#C[C@@H]1CCCCN1C[C@H]1CCCO1 250798603 1188795190 /nfs/dbraw/zinc/79/51/90/1188795190.db2.gz AZEBXRKGBIZXOD-WDEREUQCSA-N 0 0 194.278 1.543 10 30 ADEERN COC[C@@H](C)N1CCC[C@H]1C#N 250995526 1188795201 /nfs/dbraw/zinc/79/52/01/1188795201.db2.gz NRCVHZFOOVBTTG-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN COC[C@H](C)N1CCCC[C@H]1C#N 250983179 1188795211 /nfs/dbraw/zinc/79/52/11/1188795211.db2.gz JIWYQNGPCPKCKL-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN COC[C@H](C)N1CCC[C@H]1C#N 250995528 1188795237 /nfs/dbraw/zinc/79/52/37/1188795237.db2.gz NRCVHZFOOVBTTG-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN CC#CCOC(=O)[C@@H]1[C@@H](C)C1(F)F 306173679 1188796322 /nfs/dbraw/zinc/79/63/22/1188796322.db2.gz BOAQZHXFAWXTLE-RQJHMYQMSA-N 0 0 188.173 1.454 10 30 ADEERN C=C(C)CC(=O)N1CCCC1 306293070 1188797629 /nfs/dbraw/zinc/79/76/29/1188797629.db2.gz WKJRDKYMSFCKSA-UHFFFAOYSA-N 0 0 153.225 1.575 10 30 ADEERN CC#CCSCc1ncccn1 306292089 1188797803 /nfs/dbraw/zinc/79/78/03/1188797803.db2.gz UQRDSGZUDPFZRI-UHFFFAOYSA-N 0 0 178.260 1.733 10 30 ADEERN CN(CC#N)C[C@@H]1CCC=CO1 306548383 1188799592 /nfs/dbraw/zinc/79/95/92/1188799592.db2.gz GIQFRZFMKSUEJN-VIFPVBQESA-N 0 0 166.224 1.134 10 30 ADEERN CN(CC#N)C[C@H]1CCC=CO1 306548382 1188799785 /nfs/dbraw/zinc/79/97/85/1188799785.db2.gz GIQFRZFMKSUEJN-SECBINFHSA-N 0 0 166.224 1.134 10 30 ADEERN C[C@H]1C[C@@H](NCCC#N)c2nccn21 306731374 1188800473 /nfs/dbraw/zinc/80/04/73/1188800473.db2.gz LQMHVFIQIOBCPW-DTWKUNHWSA-N 0 0 190.250 1.392 10 30 ADEERN C[C@H]1C[C@H](NCCC#N)c2nccn21 306731376 1188800723 /nfs/dbraw/zinc/80/07/23/1188800723.db2.gz LQMHVFIQIOBCPW-IUCAKERBSA-N 0 0 190.250 1.392 10 30 ADEERN C[C@@H]1C[C@@H](NCCC#N)c2nccn21 306731378 1188800696 /nfs/dbraw/zinc/80/06/96/1188800696.db2.gz LQMHVFIQIOBCPW-RKDXNWHRSA-N 0 0 190.250 1.392 10 30 ADEERN C[C@@H]1C[C@H](NCCC#N)c2nccn21 306731373 1188800902 /nfs/dbraw/zinc/80/09/02/1188800902.db2.gz LQMHVFIQIOBCPW-BDAKNGLRSA-N 0 0 190.250 1.392 10 30 ADEERN C=CCc1cc(OC)ncc1F 306786554 1188801873 /nfs/dbraw/zinc/80/18/73/1188801873.db2.gz VGFUHUHDWXTRHM-UHFFFAOYSA-N 0 0 167.183 1.958 10 30 ADEERN C[C@@H](C#N)c1nnc(C2CCC2)o1 306816786 1188802132 /nfs/dbraw/zinc/80/21/32/1188802132.db2.gz BIHYHEUXMMKBNV-LURJTMIESA-N 0 0 177.207 1.964 10 30 ADEERN C[C@H](C#N)c1nnc(C2CCC2)o1 306816789 1188802688 /nfs/dbraw/zinc/80/26/88/1188802688.db2.gz BIHYHEUXMMKBNV-ZCFIWIBFSA-N 0 0 177.207 1.964 10 30 ADEERN N#CCCc1cccc(O)c1F 307010498 1188803175 /nfs/dbraw/zinc/80/31/75/1188803175.db2.gz IVTSQLIFGBRPGI-UHFFFAOYSA-N 0 0 165.167 1.987 10 30 ADEERN Cc1cc(CO)cc(CCC#N)c1 306973724 1188803442 /nfs/dbraw/zinc/80/34/42/1188803442.db2.gz VVBDDKBZRFNCSX-UHFFFAOYSA-N 0 0 175.231 1.944 10 30 ADEERN N#CCCc1ccc(O)c(CO)c1 307009827 1188803481 /nfs/dbraw/zinc/80/34/81/1188803481.db2.gz IIIDIKAGJNKKMX-UHFFFAOYSA-N 0 0 177.203 1.341 10 30 ADEERN C[C@@H](C#N)OC(=O)[C@H]1C[C@@H]1C 307041443 1188804362 /nfs/dbraw/zinc/80/43/62/1188804362.db2.gz RNVKAVINPMKGCE-ACZMJKKPSA-N 0 0 153.181 1.098 10 30 ADEERN C#CCCNC(=O)[C@@H]1CCC[C@H](C)C1 307037827 1188804500 /nfs/dbraw/zinc/80/45/00/1188804500.db2.gz PBWOCBXRCMCCQD-WDEREUQCSA-N 0 0 193.290 1.952 10 30 ADEERN COC(=O)Nc1ccc(C#N)c(F)c1 307044236 1188804911 /nfs/dbraw/zinc/80/49/11/1188804911.db2.gz NSSDJOZTHYTMMO-UHFFFAOYSA-N 0 0 194.165 1.876 10 30 ADEERN CC#CC(=O)N1CC[C@H](CC)[C@H]1C 307282551 1188806709 /nfs/dbraw/zinc/80/67/09/1188806709.db2.gz LEFJIQPPMNELAN-ZJUUUORDSA-N 0 0 179.263 1.657 10 30 ADEERN CC#CC(=O)N1CC[C@@H](CC)[C@H]1C 307282546 1188806895 /nfs/dbraw/zinc/80/68/95/1188806895.db2.gz LEFJIQPPMNELAN-NXEZZACHSA-N 0 0 179.263 1.657 10 30 ADEERN CN(CC#N)c1ccc(Cl)cn1 307291283 1188807053 /nfs/dbraw/zinc/80/70/53/1188807053.db2.gz BBZITASGRANLLN-UHFFFAOYSA-N 0 0 181.626 1.695 10 30 ADEERN CCc1nnc([C@@H](C)C#N)o1 307318245 1188807537 /nfs/dbraw/zinc/80/75/37/1188807537.db2.gz MAHYFLKXXNOKSN-YFKPBYRVSA-N 0 0 151.169 1.259 10 30 ADEERN CCc1nnc([C@H](C)C#N)o1 307318244 1188807544 /nfs/dbraw/zinc/80/75/44/1188807544.db2.gz MAHYFLKXXNOKSN-RXMQYKEDSA-N 0 0 151.169 1.259 10 30 ADEERN C[C@H]1CC(N(C)CC#N)C[C@H](C)O1 307685192 1188808926 /nfs/dbraw/zinc/80/89/26/1188808926.db2.gz XRPCPRHJMAELGO-IUCAKERBSA-N 0 0 182.267 1.398 10 30 ADEERN C[C@@H]1CC(N(C)CC#N)C[C@@H](C)O1 307685193 1188808964 /nfs/dbraw/zinc/80/89/64/1188808964.db2.gz XRPCPRHJMAELGO-RKDXNWHRSA-N 0 0 182.267 1.398 10 30 ADEERN Cc1ncc(CN(C)[C@H](C)C#N)s1 307691926 1188808894 /nfs/dbraw/zinc/80/88/94/1188808894.db2.gz QKYGPXXUYWOSGE-SSDOTTSWSA-N 0 0 195.291 1.795 10 30 ADEERN Cc1ncc(CN(C)[C@@H](C)C#N)s1 307691927 1188809271 /nfs/dbraw/zinc/80/92/71/1188809271.db2.gz QKYGPXXUYWOSGE-ZETCQYMHSA-N 0 0 195.291 1.795 10 30 ADEERN C/C=C(C)/C=C/C(=O)N(C)CC#N 308304936 1188811422 /nfs/dbraw/zinc/81/14/22/1188811422.db2.gz NXTHEFDOUUCIRQ-BZNITXMSSA-N 0 0 178.235 1.491 10 30 ADEERN Cc1nnc(NCC#N)c2ccccc12 309206232 1188813333 /nfs/dbraw/zinc/81/33/33/1188813333.db2.gz SDMKGABYQSYIFV-UHFFFAOYSA-N 0 0 198.229 1.874 10 30 ADEERN C#CCNc1nc(C)nc2ccccc12 309237616 1188813628 /nfs/dbraw/zinc/81/36/28/1188813628.db2.gz XVXXDWGIZBMAPD-UHFFFAOYSA-N 0 0 197.241 1.983 10 30 ADEERN C=CCC(F)(F)C(=O)OC1CC1 378807757 1188815081 /nfs/dbraw/zinc/81/50/81/1188815081.db2.gz ZLBBTLGODKTCQR-UHFFFAOYSA-N 0 0 176.162 1.903 10 30 ADEERN FC(F)CON=Cc1cocn1 378807714 1188815295 /nfs/dbraw/zinc/81/52/95/1188815295.db2.gz ZIBWPWHBOQLMKE-UHFFFAOYSA-N 0 0 176.122 1.290 10 30 ADEERN CC[C@H](CC#N)NC1CN(C(C)C)C1 379087239 1188815443 /nfs/dbraw/zinc/81/54/43/1188815443.db2.gz FOIDBMYUOBOJBY-SNVBAGLBSA-N 0 0 195.310 1.361 10 30 ADEERN CC[C@@H](CC#N)NC1CN(C(C)C)C1 379087236 1188815508 /nfs/dbraw/zinc/81/55/08/1188815508.db2.gz FOIDBMYUOBOJBY-JTQLQIEISA-N 0 0 195.310 1.361 10 30 ADEERN C=C[C@H](COC)NC(=O)CCC 379331808 1188815829 /nfs/dbraw/zinc/81/58/29/1188815829.db2.gz FEBIMTJGILWSLL-MRVPVSSYSA-N 0 0 171.240 1.104 10 30 ADEERN C=CCn1cnnc1SCOC 379331636 1188816001 /nfs/dbraw/zinc/81/60/01/1188816001.db2.gz DPVPPYLNYFLATG-UHFFFAOYSA-N 0 0 185.252 1.160 10 30 ADEERN C=C[C@@H](COC)NC(=O)CCC 379331809 1188816119 /nfs/dbraw/zinc/81/61/19/1188816119.db2.gz FEBIMTJGILWSLL-QMMMGPOBSA-N 0 0 171.240 1.104 10 30 ADEERN C=CCNCc1ncc(CC)s1 379332279 1188816277 /nfs/dbraw/zinc/81/62/77/1188816277.db2.gz GYHNDNUPESEPCS-UHFFFAOYSA-N 0 0 182.292 1.981 10 30 ADEERN CCCOC(=O)NC(C)(C)C#N 379336568 1188816622 /nfs/dbraw/zinc/81/66/22/1188816622.db2.gz RBONMPSPTWGGMJ-UHFFFAOYSA-N 0 0 170.212 1.425 10 30 ADEERN C=CCNC(=O)N(C)CCSC 379335135 1188816814 /nfs/dbraw/zinc/81/68/14/1188816814.db2.gz RRZLYNCHQLSHBL-UHFFFAOYSA-N 0 0 188.296 1.177 10 30 ADEERN C=C(C)CCOC(=O)c1cocn1 379393942 1188818006 /nfs/dbraw/zinc/81/80/06/1188818006.db2.gz WBCWOGVGRURQNT-UHFFFAOYSA-N 0 0 181.191 1.798 10 30 ADEERN Cc1cccc2ncnc(NCC#N)c12 379948174 1188819106 /nfs/dbraw/zinc/81/91/06/1188819106.db2.gz RUOASAYUZZTENC-UHFFFAOYSA-N 0 0 198.229 1.296 10 30 ADEERN C#CC(=O)N1CC=C(c2ccccc2)C1 779680113 1188826054 /nfs/dbraw/zinc/82/60/54/1188826054.db2.gz AJEGYMHQTGGWOC-UHFFFAOYSA-N 0 0 197.237 1.545 10 30 ADEERN CC#CCCNCc1nnc(C)s1 392060368 1188821039 /nfs/dbraw/zinc/82/10/39/1188821039.db2.gz TWNWLGBZDSRKPL-UHFFFAOYSA-N 0 0 195.291 1.350 10 30 ADEERN COC1(C=NNCC(C)C)CCC1 393719869 1188822533 /nfs/dbraw/zinc/82/25/33/1188822533.db2.gz PJKUOCNYXBCKDV-UHFFFAOYSA-N 0 0 184.283 1.787 10 30 ADEERN Cc1cc(CN[C@@H](C)CC#N)[nH]n1 393719904 1188822608 /nfs/dbraw/zinc/82/26/08/1188822608.db2.gz ANMQWERPUASDBG-ZETCQYMHSA-N 0 0 178.239 1.110 10 30 ADEERN Cc1cc(CN[C@H](C)CC#N)[nH]n1 393719902 1188822641 /nfs/dbraw/zinc/82/26/41/1188822641.db2.gz ANMQWERPUASDBG-SSDOTTSWSA-N 0 0 178.239 1.110 10 30 ADEERN C=CCOC(=O)Nc1ccc(F)cn1 586482723 1188823418 /nfs/dbraw/zinc/82/34/18/1188823418.db2.gz YRPCCZGLPIYWCT-UHFFFAOYSA-N 0 0 196.181 1.955 10 30 ADEERN C=CCOC(=O)Nc1ccnc(C)c1 586479506 1188823442 /nfs/dbraw/zinc/82/34/42/1188823442.db2.gz CYMNPZIQYXUAKI-UHFFFAOYSA-N 0 0 192.218 1.546 10 30 ADEERN C=C1CN(C(=O)C(C)C)C1 606243024 1188823918 /nfs/dbraw/zinc/82/39/18/1188823918.db2.gz QVOMEIRRPXJRKK-UHFFFAOYSA-N 0 0 139.198 1.041 10 30 ADEERN C=C(C)Cc1ccn(C)n1 606244527 1188823975 /nfs/dbraw/zinc/82/39/75/1188823975.db2.gz ABFTULLRNJHUAX-UHFFFAOYSA-N 0 0 136.198 1.539 10 30 ADEERN C=C(C)Cc1cnn(C)c1 606244826 1188824040 /nfs/dbraw/zinc/82/40/40/1188824040.db2.gz NVLGYCSGATXFGB-UHFFFAOYSA-N 0 0 136.198 1.539 10 30 ADEERN C=C(C)Cc1cncn1C 606244832 1188824073 /nfs/dbraw/zinc/82/40/73/1188824073.db2.gz OUOMRSXZAPBGLK-UHFFFAOYSA-N 0 0 136.198 1.539 10 30 ADEERN C=CCc1cc(C)nn1C 606244797 1188824121 /nfs/dbraw/zinc/82/41/21/1188824121.db2.gz MEKCYEHWJZSIMQ-UHFFFAOYSA-N 0 0 136.198 1.457 10 30 ADEERN C=C(C)Cc1cn(C)nc1C 606246053 1188824169 /nfs/dbraw/zinc/82/41/69/1188824169.db2.gz JDBNKRSDVAOUET-UHFFFAOYSA-N 0 0 150.225 1.847 10 30 ADEERN C=C(C)Cc1cnccn1 606242443 1188824179 /nfs/dbraw/zinc/82/41/79/1188824179.db2.gz GIHHMOWGNRTVQK-UHFFFAOYSA-N 0 0 134.182 1.595 10 30 ADEERN C=C(C)Cc1ccnn1C 606244605 1188824213 /nfs/dbraw/zinc/82/42/13/1188824213.db2.gz CNIVPVRTBKOWJS-UHFFFAOYSA-N 0 0 136.198 1.539 10 30 ADEERN N#C[C@@H]1CCCN(c2ccncc2)C1 606258575 1188824385 /nfs/dbraw/zinc/82/43/85/1188824385.db2.gz INRCKUKWGCGTIC-JTQLQIEISA-N 0 0 187.246 1.822 10 30 ADEERN C[C@@]1(C#N)CCN(c2ccncc2)C1 606258718 1188824393 /nfs/dbraw/zinc/82/43/93/1188824393.db2.gz LZTADPNPIRVZQX-NSHDSACASA-N 0 0 187.246 1.822 10 30 ADEERN C[C@]1(C#N)CCN(c2ccncc2)C1 606258716 1188824431 /nfs/dbraw/zinc/82/44/31/1188824431.db2.gz LZTADPNPIRVZQX-LLVKDONJSA-N 0 0 187.246 1.822 10 30 ADEERN N#C[C@H]1CCCN(c2ccncc2)C1 606258578 1188824485 /nfs/dbraw/zinc/82/44/85/1188824485.db2.gz INRCKUKWGCGTIC-SNVBAGLBSA-N 0 0 187.246 1.822 10 30 ADEERN C#CC(=O)NCC1CCC2(CC1)CC2 696222697 1188824678 /nfs/dbraw/zinc/82/46/78/1188824678.db2.gz CHVGYFSZXGNJAD-UHFFFAOYSA-N 0 0 191.274 1.706 10 30 ADEERN C=CCOC(=O)N1CCC[C@H]1C#N 701229749 1188824932 /nfs/dbraw/zinc/82/49/32/1188824932.db2.gz HVALUEMPMCZZDI-QMMMGPOBSA-N 0 0 180.207 1.297 10 30 ADEERN C=CCOC(=O)N[C@@H](C#N)CC 701227102 1188824958 /nfs/dbraw/zinc/82/49/58/1188824958.db2.gz DAQAVFLDJBUBAS-SSDOTTSWSA-N 0 0 168.196 1.201 10 30 ADEERN C=CCOC(=O)N[C@H](C#N)CC 701227106 1188824965 /nfs/dbraw/zinc/82/49/65/1188824965.db2.gz DAQAVFLDJBUBAS-ZETCQYMHSA-N 0 0 168.196 1.201 10 30 ADEERN C=CCOC(=O)N1CCC(C#N)CC1 701231968 1188824971 /nfs/dbraw/zinc/82/49/71/1188824971.db2.gz WFKRZGCIGSXNGO-UHFFFAOYSA-N 0 0 194.234 1.545 10 30 ADEERN C=CCOC(=O)N[C@@H](C)CC#N 701229152 1188824982 /nfs/dbraw/zinc/82/49/82/1188824982.db2.gz BQMZDYGNMAQJAL-ZETCQYMHSA-N 0 0 168.196 1.201 10 30 ADEERN C=CCOC(=O)N(CC)CCC#N 701229198 1188824991 /nfs/dbraw/zinc/82/49/91/1188824991.db2.gz CAYVSRHHSAONCL-UHFFFAOYSA-N 0 0 182.223 1.545 10 30 ADEERN C=CCOC(=O)NC(C#N)(CC)CC 701228443 1188825010 /nfs/dbraw/zinc/82/50/10/1188825010.db2.gz QHQPTXLXABZICG-UHFFFAOYSA-N 0 0 196.250 1.981 10 30 ADEERN C=CCOC(=O)N1CC[C@](C)(C#N)C1 701231895 1188825024 /nfs/dbraw/zinc/82/50/24/1188825024.db2.gz PMLRHNKYMPBMQH-SNVBAGLBSA-N 0 0 194.234 1.545 10 30 ADEERN C=CCOC(=O)N[C@H](CC)CC#N 701231201 1188825030 /nfs/dbraw/zinc/82/50/30/1188825030.db2.gz RKLKXLTUOWSMQK-MRVPVSSYSA-N 0 0 182.223 1.591 10 30 ADEERN C=CCOC(=O)N(C)[C@@H](C)C#N 701217984 1188825035 /nfs/dbraw/zinc/82/50/35/1188825035.db2.gz IFKLIYBVCQNJJX-ZETCQYMHSA-N 0 0 168.196 1.153 10 30 ADEERN C=CCOC(=O)N(C)[C@H](C)C#N 701217982 1188825039 /nfs/dbraw/zinc/82/50/39/1188825039.db2.gz IFKLIYBVCQNJJX-SSDOTTSWSA-N 0 0 168.196 1.153 10 30 ADEERN C=CCOC(=O)N[C@@H](CC)CC#N 701231203 1188825053 /nfs/dbraw/zinc/82/50/53/1188825053.db2.gz RKLKXLTUOWSMQK-QMMMGPOBSA-N 0 0 182.223 1.591 10 30 ADEERN C=CCOC(=O)N1CC[C@@](C)(C#N)C1 701231894 1188825065 /nfs/dbraw/zinc/82/50/65/1188825065.db2.gz PMLRHNKYMPBMQH-JTQLQIEISA-N 0 0 194.234 1.545 10 30 ADEERN C=CCOC(=O)NC(C)(C)C#N 701229210 1188825076 /nfs/dbraw/zinc/82/50/76/1188825076.db2.gz CEIHDQRTCBDLLI-UHFFFAOYSA-N 0 0 168.196 1.201 10 30 ADEERN C=CCOC(=O)NCCCC#N 701229154 1188825087 /nfs/dbraw/zinc/82/50/87/1188825087.db2.gz BRXLQWWSMGWFFA-UHFFFAOYSA-N 0 0 168.196 1.202 10 30 ADEERN C#CCN(CC)Cc1noc(CC)n1 749154527 1188825252 /nfs/dbraw/zinc/82/52/52/1188825252.db2.gz BJQWDFZQBRKOTQ-UHFFFAOYSA-N 0 0 193.250 1.087 10 30 ADEERN C#CCCCC(=O)O[C@@H](C#C)C1CC1 759614605 1188825311 /nfs/dbraw/zinc/82/53/11/1188825311.db2.gz 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779230274 1188825981 /nfs/dbraw/zinc/82/59/81/1188825981.db2.gz CPLNOYIBAVWNLR-MRVPVSSYSA-N 0 0 197.234 1.116 10 30 ADEERN COCC1(C(=O)OC[C@@H](C)C#N)CC1 779230275 1188826005 /nfs/dbraw/zinc/82/60/05/1188826005.db2.gz CPLNOYIBAVWNLR-QMMMGPOBSA-N 0 0 197.234 1.116 10 30 ADEERN CCO[C@H]1C[C@H]1C(=O)OC(C)(C)C#N 779227575 1188826010 /nfs/dbraw/zinc/82/60/10/1188826010.db2.gz RYJKPHKBLAJVDQ-SFYZADRCSA-N 0 0 197.234 1.257 10 30 ADEERN CCO[C@H]1C[C@@H]1C(=O)OC(C)(C)C#N 779227576 1188826035 /nfs/dbraw/zinc/82/60/35/1188826035.db2.gz RYJKPHKBLAJVDQ-YUMQZZPRSA-N 0 0 197.234 1.257 10 30 ADEERN CC(C)(C)OCC(=O)OC(C)(C)C#N 779227388 1188826081 /nfs/dbraw/zinc/82/60/81/1188826081.db2.gz HKKCKCFVQWGIGY-UHFFFAOYSA-N 0 0 199.250 1.647 10 30 ADEERN COC[C@@H](C)CC(=O)OC(C)(C)C#N 779227348 1188826102 /nfs/dbraw/zinc/82/61/02/1188826102.db2.gz FKUQTESKPLMNSP-QMMMGPOBSA-N 0 0 199.250 1.504 10 30 ADEERN CC(C)(C)/C=C\C(=O)N1CC(C#N)C1 817558653 1188826888 /nfs/dbraw/zinc/82/68/88/1188826888.db2.gz 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/nfs/dbraw/zinc/82/85/64/1188828564.db2.gz NFUZZTXIJFKMOQ-UHFFFAOYSA-N 0 0 152.197 1.282 10 30 ADEERN CN(C#N)C(=O)CC#Cc1ccccc1 1128166761 1188828583 /nfs/dbraw/zinc/82/85/83/1188828583.db2.gz FZNSCOVIUASPHA-UHFFFAOYSA-N 0 0 198.225 1.368 10 30 ADEERN C=C(C)CNc1ncc(C)nc1C#N 1155661198 1188828916 /nfs/dbraw/zinc/82/89/16/1188828916.db2.gz XKZANCCHFBCXSO-UHFFFAOYSA-N 0 0 188.234 1.645 10 30 ADEERN C=C(C)CNc1cncc(C)n1 1155655269 1188828997 /nfs/dbraw/zinc/82/89/97/1188828997.db2.gz ZILVSIXMCJSKPI-UHFFFAOYSA-N 0 0 163.224 1.773 10 30 ADEERN CN(CC1=NOCC1)CC(C)(C)C#N 1170548644 1188830332 /nfs/dbraw/zinc/83/03/32/1188830332.db2.gz IHQYXIRDBCMLBA-UHFFFAOYSA-N 0 0 195.266 1.244 10 30 ADEERN COCC#CC(=O)Nc1ccccc1 1187121892 1188830891 /nfs/dbraw/zinc/83/08/91/1188830891.db2.gz KNKNRIRLHNPFLA-UHFFFAOYSA-N 0 0 189.214 1.275 10 30 ADEERN COCC#CC(=O)Nc1ccsc1 1187122338 1188830949 /nfs/dbraw/zinc/83/09/49/1188830949.db2.gz PMILMESZCNAASN-UHFFFAOYSA-N 0 0 195.243 1.336 10 30 ADEERN N#CCCCCOC1CC2(COC2)C1 1205664106 1188831468 /nfs/dbraw/zinc/83/14/68/1188831468.db2.gz NVADUZFWHYSWHZ-UHFFFAOYSA-N 0 0 195.262 1.876 10 30 ADEERN CO[C@H](C)COCCCCC#N 1205663255 1188831487 /nfs/dbraw/zinc/83/14/87/1188831487.db2.gz HBDGRWLXPCHOLZ-SECBINFHSA-N 0 0 171.240 1.732 10 30 ADEERN C=C(CC)C(=O)NC1(C(F)F)CC1 1263818194 1188834973 /nfs/dbraw/zinc/83/49/73/1188834973.db2.gz OGRFIWYYBDKVRR-UHFFFAOYSA-N 0 0 189.205 1.867 10 30 ADEERN C[C@H](CC1CC1)N1CCO[C@@H](C#N)C1 1258472089 1188833932 /nfs/dbraw/zinc/83/39/32/1188833932.db2.gz IWVGYWLCRMELHI-KOLCDFICSA-N 0 0 194.278 1.399 10 30 ADEERN C[C@@H](CC1CC1)N1CCOC[C@H]1C#N 1258472608 1188833965 /nfs/dbraw/zinc/83/39/65/1188833965.db2.gz KZIMRWGOJNFDMR-GXSJLCMTSA-N 0 0 194.278 1.399 10 30 ADEERN C[C@@H](CC1CC1)N1CCOC[C@@H]1C#N 1258472611 1188833969 /nfs/dbraw/zinc/83/39/69/1188833969.db2.gz KZIMRWGOJNFDMR-ONGXEEELSA-N 0 0 194.278 1.399 10 30 ADEERN C[C@@H](CC1CC1)N1CCO[C@@H](C#N)C1 1258472094 1188834022 /nfs/dbraw/zinc/83/40/22/1188834022.db2.gz IWVGYWLCRMELHI-ONGXEEELSA-N 0 0 194.278 1.399 10 30 ADEERN C[C@H](CC1CC1)N1CCO[C@H](C#N)C1 1258472092 1188834143 /nfs/dbraw/zinc/83/41/43/1188834143.db2.gz IWVGYWLCRMELHI-MWLCHTKSSA-N 0 0 194.278 1.399 10 30 ADEERN C[C@H](CC1CC1)N1CCOC[C@@H]1C#N 1258472609 1188834154 /nfs/dbraw/zinc/83/41/54/1188834154.db2.gz KZIMRWGOJNFDMR-KOLCDFICSA-N 0 0 194.278 1.399 10 30 ADEERN C[C@@H](CC1CC1)N1CCO[C@H](C#N)C1 1258472064 1188834186 /nfs/dbraw/zinc/83/41/86/1188834186.db2.gz IWVGYWLCRMELHI-GXSJLCMTSA-N 0 0 194.278 1.399 10 30 ADEERN C[C@H](CC1CC1)N1CCOC[C@H]1C#N 1258472610 1188834236 /nfs/dbraw/zinc/83/42/36/1188834236.db2.gz KZIMRWGOJNFDMR-MWLCHTKSSA-N 0 0 194.278 1.399 10 30 ADEERN C=C(CC(C)C)C(=O)O[C@H]1CNOC1 1263821873 1188834299 /nfs/dbraw/zinc/83/42/99/1188834299.db2.gz CJALMQQXIMZJDQ-VIFPVBQESA-N 0 0 199.250 1.035 10 30 ADEERN C=C(CC(C)C)C(=O)N1CCCOC1 1263821865 1188834821 /nfs/dbraw/zinc/83/48/21/1188834821.db2.gz CBLFKOPPDHMICG-UHFFFAOYSA-N 0 0 197.278 1.795 10 30 ADEERN N#Cc1ccc(F)cc1N1CC(F)C1 1307076450 1188835127 /nfs/dbraw/zinc/83/51/27/1188835127.db2.gz AFGPBKKRVZGCBN-UHFFFAOYSA-N 0 0 194.184 1.855 10 30 ADEERN C#CC(=O)Nc1nn(C)c2ccccc12 1306908786 1188835177 /nfs/dbraw/zinc/83/51/77/1188835177.db2.gz WIPAINSDWBXUBL-UHFFFAOYSA-N 0 0 199.213 1.145 10 30 ADEERN C=CCNc1ncc([N+](=O)[O-])cc1F 1306915609 1188835183 /nfs/dbraw/zinc/83/51/83/1188835183.db2.gz HWXUFTFUTDCABX-UHFFFAOYSA-N 0 0 197.169 1.727 10 30 ADEERN CN(CCO)c1cc(F)ccc1C#N 1306915901 1188835192 /nfs/dbraw/zinc/83/51/92/1188835192.db2.gz QLUYRFCRXHGJOF-UHFFFAOYSA-N 0 0 194.209 1.126 10 30 ADEERN C#CC(=O)N1CC[C@H]1C(C)(C)C 1306907343 1188835228 /nfs/dbraw/zinc/83/52/28/1188835228.db2.gz RYJYTBZECIKUBL-QMMMGPOBSA-N 0 0 165.236 1.267 10 30 ADEERN CCNc1cc(C)c(C#N)cn1 1306921371 1188835241 /nfs/dbraw/zinc/83/52/41/1188835241.db2.gz PRBBKGHLCJVCOW-UHFFFAOYSA-N 0 0 161.208 1.694 10 30 ADEERN C#CC(=O)N1CC[C@@H]1C(C)(C)C 1306907342 1188835244 /nfs/dbraw/zinc/83/52/44/1188835244.db2.gz RYJYTBZECIKUBL-MRVPVSSYSA-N 0 0 165.236 1.267 10 30 ADEERN C#CCC(CC#C)C(=O)NC1(C)CC1 1323491018 1188835377 /nfs/dbraw/zinc/83/53/77/1188835377.db2.gz UMRPLVAQKOPHIJ-UHFFFAOYSA-N 0 0 189.258 1.318 10 30 ADEERN CC(=NOC(C)C)[C@@H]1COCCO1 1328092115 1188835833 /nfs/dbraw/zinc/83/58/33/1188835833.db2.gz VMEHXHPUVVZZON-VIFPVBQESA-N 0 0 187.239 1.203 10 30 ADEERN CC(=NOC(C)C)[C@H]1COCCO1 1328092114 1188835836 /nfs/dbraw/zinc/83/58/36/1188835836.db2.gz VMEHXHPUVVZZON-SECBINFHSA-N 0 0 187.239 1.203 10 30 ADEERN C#CCN(CC1CC1)c1nccs1 1335464685 1188837082 /nfs/dbraw/zinc/83/70/82/1188837082.db2.gz GKQBIDNFEQSNGL-UHFFFAOYSA-N 0 0 192.287 1.993 10 30 ADEERN C#CCN(Cc1cncnc1)C(C)C 1335564997 1188838239 /nfs/dbraw/zinc/83/82/39/1188838239.db2.gz CZBJWKODTRKXQL-UHFFFAOYSA-N 0 0 189.262 1.320 10 30 ADEERN C=C(C)CCC(=O)N1CCC(=O)CC1 1335588264 1188838713 /nfs/dbraw/zinc/83/87/13/1188838713.db2.gz GQWYVRFZMGJLNN-UHFFFAOYSA-N 0 0 195.262 1.534 10 30 ADEERN CCN(CC#N)[C@H](C)c1nnc(C)o1 1459392175 1188842131 /nfs/dbraw/zinc/84/21/31/1188842131.db2.gz LTZSIXZFGXBTFS-SSDOTTSWSA-N 0 0 194.238 1.285 10 30 ADEERN C#C[C@@H](C)N(C)c1cc(F)cc(C)n1 1339692693 1188839378 /nfs/dbraw/zinc/83/93/78/1188839378.db2.gz VLKWMELQOBKUIV-SECBINFHSA-N 0 0 192.237 1.987 10 30 ADEERN C#C[C@H](C)N(C)c1cc(F)cc(C)n1 1339692694 1188839439 /nfs/dbraw/zinc/83/94/39/1188839439.db2.gz VLKWMELQOBKUIV-VIFPVBQESA-N 0 0 192.237 1.987 10 30 ADEERN C#CC[C@@H](C)OC(=O)CC1(C)COC1 1343538010 1188839645 /nfs/dbraw/zinc/83/96/45/1188839645.db2.gz JREOVZUQEZSCPX-SECBINFHSA-N 0 0 196.246 1.368 10 30 ADEERN C#CC[C@H](C)OC(=O)CC1(C)COC1 1343538011 1188840290 /nfs/dbraw/zinc/84/02/90/1188840290.db2.gz JREOVZUQEZSCPX-VIFPVBQESA-N 0 0 196.246 1.368 10 30 ADEERN COC[C@H](C)CN=Nc1ccn(C)n1 1343529165 1188840294 /nfs/dbraw/zinc/84/02/94/1188840294.db2.gz IVLGBSSLWYDWHR-MRVPVSSYSA-N 0 0 196.254 1.100 10 30 ADEERN COC[C@@H](C)CN=Nc1ccn(C)n1 1343529166 1188840526 /nfs/dbraw/zinc/84/05/26/1188840526.db2.gz IVLGBSSLWYDWHR-QMMMGPOBSA-N 0 0 196.254 1.100 10 30 ADEERN C=C(CC(C)C)C(=O)N(C)CCOC 1345653983 1188840972 /nfs/dbraw/zinc/84/09/72/1188840972.db2.gz SOJVIBNKSLGMLO-UHFFFAOYSA-N 0 0 199.294 1.694 10 30 ADEERN C=C(CC)C(=O)N1CC(=O)CC[C@H]1C 1350678917 1188841158 /nfs/dbraw/zinc/84/11/58/1188841158.db2.gz GJHCZTJIRYBLIX-SECBINFHSA-N 0 0 195.262 1.533 10 30 ADEERN C=C(CC)C(=O)N1CC(=O)CC[C@@H]1C 1350678919 1188841210 /nfs/dbraw/zinc/84/12/10/1188841210.db2.gz GJHCZTJIRYBLIX-VIFPVBQESA-N 0 0 195.262 1.533 10 30 ADEERN CCN(CC#N)[C@@H](C)c1nnc(C)o1 1459392221 1188841877 /nfs/dbraw/zinc/84/18/77/1188841877.db2.gz LTZSIXZFGXBTFS-ZETCQYMHSA-N 0 0 194.238 1.285 10 30 ADEERN C=CCCn1cnc(C2CC2)cc1=O 1459301777 1188842491 /nfs/dbraw/zinc/84/24/91/1188842491.db2.gz LJGULZSOKIAMQE-UHFFFAOYSA-N 0 0 190.246 1.697 10 30 ADEERN N#Cc1csc(Cn2ccnc2)n1 1459684290 1188842706 /nfs/dbraw/zinc/84/27/06/1188842706.db2.gz KSROZHGVAIMALU-UHFFFAOYSA-N 0 0 190.231 1.260 10 30 ADEERN C=CCCSc1ncnc(N)n1 1459299142 1188842956 /nfs/dbraw/zinc/84/29/56/1188842956.db2.gz DDJDOUKOCRKUFE-UHFFFAOYSA-N 0 0 182.252 1.122 10 30 ADEERN CCN(CC#N)[C@H](C)c1ncc(C)o1 1459398863 1188843070 /nfs/dbraw/zinc/84/30/70/1188843070.db2.gz YUDPWYPVJOVJEO-SECBINFHSA-N 0 0 193.250 1.890 10 30 ADEERN CCN(CC#N)[C@@H](C)c1ncc(C)o1 1459398866 1188843238 /nfs/dbraw/zinc/84/32/38/1188843238.db2.gz YUDPWYPVJOVJEO-VIFPVBQESA-N 0 0 193.250 1.890 10 30 ADEERN CC(C)=CCCN1CC(O)(CC#N)C1 1473414869 1188844075 /nfs/dbraw/zinc/84/40/75/1188844075.db2.gz ULBSCXAHTBHJEU-UHFFFAOYSA-N 0 0 194.278 1.303 10 30 ADEERN N#CCCNc1ncc(C#N)cc1F 1559178089 1188845769 /nfs/dbraw/zinc/84/57/69/1188845769.db2.gz YVCKNQKKTBEBLS-UHFFFAOYSA-N 0 0 190.181 1.418 10 30 ADEERN N#Cc1cccc(C#N)c1N1CC=CC1 1559208675 1188845745 /nfs/dbraw/zinc/84/57/45/1188845745.db2.gz RPBCPOTXGHBCCQ-UHFFFAOYSA-N 0 0 195.225 1.806 10 30 ADEERN C=C/C=C\CC(=O)NC1(C#N)CC1 1565743079 1188845876 /nfs/dbraw/zinc/84/58/76/1188845876.db2.gz OBIKSFCJURPABE-ARJAWSKDSA-N 0 0 176.219 1.291 10 30 ADEERN N#Cc1ccccc1C(F)(F)C(N)=O 1586946279 1188846788 /nfs/dbraw/zinc/84/67/88/1188846788.db2.gz MZZFPHWBLMEEPH-UHFFFAOYSA-N 0 0 196.156 1.135 10 30 ADEERN C=C(CC)C(=O)Nc1cccnc1 1587001613 1188846887 /nfs/dbraw/zinc/84/68/87/1188846887.db2.gz QAAMNKQIYOPHPA-UHFFFAOYSA-N 0 0 176.219 1.986 10 30 ADEERN C=C(CO)C(=O)N(CC)C[C@H](C)CC 1587417548 1188846978 /nfs/dbraw/zinc/84/69/78/1188846978.db2.gz YYSABVUTSUVXEJ-SECBINFHSA-N 0 0 199.294 1.430 10 30 ADEERN C=C(CO)C(=O)N(CC)C[C@@H](C)CC 1587417549 1188847002 /nfs/dbraw/zinc/84/70/02/1188847002.db2.gz YYSABVUTSUVXEJ-VIFPVBQESA-N 0 0 199.294 1.430 10 30 ADEERN C=CCNC(=O)c1ncc(Cl)cn1 1587111527 1188847138 /nfs/dbraw/zinc/84/71/38/1188847138.db2.gz TXYNJJSOQVXYLM-UHFFFAOYSA-N 0 0 197.625 1.046 10 30 ADEERN C=C[C@@H](O)C(=O)N(C)c1ccccc1 1587121293 1188847208 /nfs/dbraw/zinc/84/72/08/1188847208.db2.gz ZEMPEHNJTVJUCF-SNVBAGLBSA-N 0 0 191.230 1.196 10 30 ADEERN C=C[C@H](O)C(=O)N(C)c1ccccc1 1587121292 1188847291 /nfs/dbraw/zinc/84/72/91/1188847291.db2.gz ZEMPEHNJTVJUCF-JTQLQIEISA-N 0 0 191.230 1.196 10 30 ADEERN C#CCNC(=O)c1ccc(F)s1 1586892285 1188847298 /nfs/dbraw/zinc/84/72/98/1188847298.db2.gz DARZGXVLZQFSML-UHFFFAOYSA-N 0 0 183.207 1.250 10 30 ADEERN C=C(CO)C(=O)N1CC(C)(C)C1(C)C 1587288090 1188847329 /nfs/dbraw/zinc/84/73/29/1188847329.db2.gz VTFZZMUWPAGSNV-UHFFFAOYSA-N 0 0 197.278 1.182 10 30 ADEERN C=CCNC(=O)c1coc(C=O)c1 1587111046 1188847352 /nfs/dbraw/zinc/84/73/52/1188847352.db2.gz CESLRFBKZHRRMU-UHFFFAOYSA-N 0 0 179.175 1.008 10 30 ADEERN C=CCNC(=O)c1ccc(C=O)s1 1587111201 1188847406 /nfs/dbraw/zinc/84/74/06/1188847406.db2.gz FKTMCQUUFXVGQF-UHFFFAOYSA-N 0 0 195.243 1.476 10 30 ADEERN C#CC(=O)N1CCC[C@H]1CCC=C 1611680025 1188848002 /nfs/dbraw/zinc/84/80/02/1188848002.db2.gz NDVGCABHIXCYPY-SNVBAGLBSA-N 0 0 177.247 1.577 10 30 ADEERN C#CC(=O)NCc1cscc1Cl 1611655826 1188848013 /nfs/dbraw/zinc/84/80/13/1188848013.db2.gz SXPYKEFCMWIQNE-UHFFFAOYSA-N 0 0 199.662 1.651 10 30 ADEERN C#CC(=O)N1CCC[C@@H]1CCC=C 1611680024 1188848026 /nfs/dbraw/zinc/84/80/26/1188848026.db2.gz NDVGCABHIXCYPY-JTQLQIEISA-N 0 0 177.247 1.577 10 30 ADEERN N#CC[S@@](=O)c1ccccc1 4642406 697617976 /nfs/dbraw/zinc/61/79/76/697617976.db2.gz CLVGMMLZSNSJCO-NSHDSACASA-N 0 0 165.217 1.318 10 30 ADEERN N#CC[S@](=O)c1ccccc1 4642405 697617983 /nfs/dbraw/zinc/61/79/83/697617983.db2.gz CLVGMMLZSNSJCO-LLVKDONJSA-N 0 0 165.217 1.318 10 30 ADEERN C#C[C@@H](NC(C)=O)c1ccc(F)cc1 38973839 697620357 /nfs/dbraw/zinc/62/03/57/697620357.db2.gz MXBKTPKPEFQAQJ-LLVKDONJSA-N 0 0 191.205 1.636 10 30 ADEERN C=CCOCCCCOC(C)=O 38363171 697620362 /nfs/dbraw/zinc/62/03/62/697620362.db2.gz ALAQLIDLNHZJER-UHFFFAOYSA-N 0 0 172.224 1.532 10 30 ADEERN C#C[C@H](NC(C)=O)c1ccc(F)cc1 38363472 697620403 /nfs/dbraw/zinc/62/04/03/697620403.db2.gz MXBKTPKPEFQAQJ-NSHDSACASA-N 0 0 191.205 1.636 10 30 ADEERN N#CCCNC(=O)c1cccc(O)c1 48151566 697620800 /nfs/dbraw/zinc/62/08/00/697620800.db2.gz SCYXBSMWVJMLSL-UHFFFAOYSA-N 0 0 190.202 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/nfs/dbraw/zinc/62/58/65/697625865.db2.gz PVQUJFIPPZWDSX-SCZZXKLOSA-N 0 0 194.278 1.841 10 30 ADEERN CCC[C@H](C)C(=O)N[C@@H](C#N)C1CC1 70650676 697625874 /nfs/dbraw/zinc/62/58/74/697625874.db2.gz PVQUJFIPPZWDSX-WPRPVWTQSA-N 0 0 194.278 1.841 10 30 ADEERN CCC[C@H](C)C(=O)N[C@H](C#N)C1CC1 70650678 697625884 /nfs/dbraw/zinc/62/58/84/697625884.db2.gz PVQUJFIPPZWDSX-WCBMZHEXSA-N 0 0 194.278 1.841 10 30 ADEERN C=C(C)CN1CCC[C@@H](C#N)C1 70663291 697625887 /nfs/dbraw/zinc/62/58/87/697625887.db2.gz CVNVWVUQLFDICA-JTQLQIEISA-N 0 0 164.252 1.798 10 30 ADEERN CC(C)[C@@H](C)C(=O)N[C@@H](C#N)C1CC1 70651183 697625894 /nfs/dbraw/zinc/62/58/94/697625894.db2.gz BDHWWLAYSRPKJM-SCZZXKLOSA-N 0 0 194.278 1.697 10 30 ADEERN CC[C@H](C)C(=O)N[C@H](C#N)C1CC1 70650670 697625897 /nfs/dbraw/zinc/62/58/97/697625897.db2.gz QISVQTIHAJWBIX-IONNQARKSA-N 0 0 180.251 1.451 10 30 ADEERN CCC[C@@H](C)C(=O)N[C@H](C#N)C1CC1 70650677 697625900 /nfs/dbraw/zinc/62/59/00/697625900.db2.gz PVQUJFIPPZWDSX-PSASIEDQSA-N 0 0 194.278 1.841 10 30 ADEERN C#CCCNc1nc(C)cnc1C 83813018 697627463 /nfs/dbraw/zinc/62/74/63/697627463.db2.gz RBWWTNOXDXESAP-UHFFFAOYSA-N 0 0 175.235 1.529 10 30 ADEERN CC(C)[C@H](C#N)OC(=O)c1ccco1 84453630 697628108 /nfs/dbraw/zinc/62/81/08/697628108.db2.gz JQHLPAVVUWDHCV-VIFPVBQESA-N 0 0 193.202 1.985 10 30 ADEERN C[C@H](C#N)OC(=O)c1ccc(F)cc1 84453615 697628468 /nfs/dbraw/zinc/62/84/68/697628468.db2.gz DIRFRGSBOGESDY-SSDOTTSWSA-N 0 0 193.177 1.895 10 30 ADEERN CC(C)[C@@H](C#N)OC(=O)C1CCC1 84446664 697628530 /nfs/dbraw/zinc/62/85/30/697628530.db2.gz MSNBNPSUEOEDFO-SECBINFHSA-N 0 0 181.235 1.878 10 30 ADEERN CC(C)[C@@H](C#N)OC(=O)c1ccco1 84453627 697628543 /nfs/dbraw/zinc/62/85/43/697628543.db2.gz JQHLPAVVUWDHCV-SECBINFHSA-N 0 0 193.202 1.985 10 30 ADEERN CC(C)[C@H](C#N)OC(=O)C1CCC1 84446666 697628612 /nfs/dbraw/zinc/62/86/12/697628612.db2.gz MSNBNPSUEOEDFO-VIFPVBQESA-N 0 0 181.235 1.878 10 30 ADEERN C[C@@H](C#N)OC(=O)c1ccc(F)cc1 84453612 697628642 /nfs/dbraw/zinc/62/86/42/697628642.db2.gz DIRFRGSBOGESDY-ZETCQYMHSA-N 0 0 193.177 1.895 10 30 ADEERN C#CCCN[C@@H](CCC)C(=O)OCC 97988482 697629840 /nfs/dbraw/zinc/62/98/40/697629840.db2.gz XLAZIIKQQCIVBX-JTQLQIEISA-N 0 0 197.278 1.331 10 30 ADEERN C=CCOC(=O)CCSC 90557168 697629880 /nfs/dbraw/zinc/62/98/80/697629880.db2.gz UDCDRMHQMJRQHS-UHFFFAOYSA-N 0 0 160.238 1.469 10 30 ADEERN C#CCCN[C@H](CCC)C(=O)OCC 97988483 697629926 /nfs/dbraw/zinc/62/99/26/697629926.db2.gz XLAZIIKQQCIVBX-SNVBAGLBSA-N 0 0 197.278 1.331 10 30 ADEERN C#CCCNC(=O)c1oc(C)nc1C 92175753 697629952 /nfs/dbraw/zinc/62/99/52/697629952.db2.gz KKVXEDIIFDTYHZ-UHFFFAOYSA-N 0 0 192.218 1.045 10 30 ADEERN COC(=O)C(O)=CC(=O)c1ccco1 100231918 697630689 /nfs/dbraw/zinc/63/06/89/697630689.db2.gz ZUXWAJGYRUSISS-FNORWQNLSA-N 0 0 196.158 1.077 10 30 ADEERN C#CCN(CC)C(=O)OC(C)(C)C 113556774 697636712 /nfs/dbraw/zinc/63/67/12/697636712.db2.gz FXDJVQDREJHDMD-UHFFFAOYSA-N 0 0 183.251 1.877 10 30 ADEERN C=C[C@@H](C)OC(=O)CCC 118271162 697637519 /nfs/dbraw/zinc/63/75/19/697637519.db2.gz DLFPFFJQUAZKBR-SSDOTTSWSA-N 0 0 142.198 1.904 10 30 ADEERN C#CCN(CC)C(=O)[C@@H]1CCSC1 132158945 697642045 /nfs/dbraw/zinc/64/20/45/697642045.db2.gz DMBZEHSMJPHMIF-SECBINFHSA-N 0 0 197.303 1.221 10 30 ADEERN C#CCN(C)C(=O)N1CCC(C)CC1 130743496 697642121 /nfs/dbraw/zinc/64/21/21/697642121.db2.gz NEBYGUPTPLELBG-UHFFFAOYSA-N 0 0 194.278 1.403 10 30 ADEERN CN(C[C@H](O)CC#N)c1ccccc1 141844054 697649978 /nfs/dbraw/zinc/64/99/78/697649978.db2.gz OKTHOHXKWKEPIF-LLVKDONJSA-N 0 0 190.246 1.397 10 30 ADEERN N#Cc1ncccc1NCC(F)F 147751691 697653844 /nfs/dbraw/zinc/65/38/44/697653844.db2.gz RCZCZSWRYQZVDW-UHFFFAOYSA-N 0 0 183.161 1.630 10 30 ADEERN C=CCCC(=O)Nc1n[nH]cc1C 157188717 697657761 /nfs/dbraw/zinc/65/77/61/697657761.db2.gz PPJUQPFMLRYNPU-UHFFFAOYSA-N 0 0 179.223 1.623 10 30 ADEERN Cc1cc([N+](=O)[O-])ccc1OCC#N 159442437 697659547 /nfs/dbraw/zinc/65/95/47/697659547.db2.gz DWUBCLORUHAZBG-UHFFFAOYSA-N 0 0 192.174 1.806 10 30 ADEERN C#Cc1cccc(NC[C@@H](C)CO)c1 160881604 697661760 /nfs/dbraw/zinc/66/17/60/697661760.db2.gz OQUJGEBZTYMREA-SNVBAGLBSA-N 0 0 189.258 1.708 10 30 ADEERN C#Cc1cccc(NC[C@H](C)CO)c1 160881486 697661934 /nfs/dbraw/zinc/66/19/34/697661934.db2.gz OQUJGEBZTYMREA-JTQLQIEISA-N 0 0 189.258 1.708 10 30 ADEERN C#CCCCN(C)CC(F)F 160942844 697662174 /nfs/dbraw/zinc/66/21/74/697662174.db2.gz AACIYGDRMMCPHV-UHFFFAOYSA-N 0 0 161.195 1.597 10 30 ADEERN C#CCCCSC[C@@H](C)CO 161042031 697663186 /nfs/dbraw/zinc/66/31/86/697663186.db2.gz AAOAQNITTGCMQO-VIFPVBQESA-N 0 0 172.293 1.761 10 30 ADEERN C#CCCCn1cc(Cl)cn1 161041112 697663205 /nfs/dbraw/zinc/66/32/05/697663205.db2.gz FQLFSFTVBBMCDR-UHFFFAOYSA-N 0 0 168.627 1.950 10 30 ADEERN C#CCCCSC[C@H](C)CO 161042162 697663212 /nfs/dbraw/zinc/66/32/12/697663212.db2.gz AAOAQNITTGCMQO-SECBINFHSA-N 0 0 172.293 1.761 10 30 ADEERN C#CCCCN(C)Cc1nccn1C 161152196 697666322 /nfs/dbraw/zinc/66/63/22/697666322.db2.gz GLCXFQLFCSXPBS-UHFFFAOYSA-N 0 0 191.278 1.265 10 30 ADEERN C#CCCCNc1ccn(C)n1 161152661 697666788 /nfs/dbraw/zinc/66/67/88/697666788.db2.gz BIPZXDYEYMZSCQ-UHFFFAOYSA-N 0 0 163.224 1.245 10 30 ADEERN C#CCCCn1ccnc1C#N 161174017 697666795 /nfs/dbraw/zinc/66/67/95/697666795.db2.gz WMASWJLKKHPLFK-UHFFFAOYSA-N 0 0 159.192 1.168 10 30 ADEERN C#CCCNC(=O)C[C@H](C)CC 162785195 697667580 /nfs/dbraw/zinc/66/75/80/697667580.db2.gz MQQTYBHDICTGDL-SECBINFHSA-N 0 0 167.252 1.562 10 30 ADEERN C#CCCOc1cnn(C(C)C)c1 162101918 697667700 /nfs/dbraw/zinc/66/77/00/697667700.db2.gz LMXFAXSUOQNVIF-UHFFFAOYSA-N 0 0 178.235 1.866 10 30 ADEERN Cc1ccncc1CNCCC#N 162423069 697667958 /nfs/dbraw/zinc/66/79/58/697667958.db2.gz MRCJCTZXYVIVTO-UHFFFAOYSA-N 0 0 175.235 1.393 10 30 ADEERN N#CCN1CC[C@H](O)c2ccccc21 163074125 697668307 /nfs/dbraw/zinc/66/83/07/697668307.db2.gz ODZADCVRIBIEER-NSHDSACASA-N 0 0 188.230 1.454 10 30 ADEERN N#CCN1CC[C@@H](O)c2ccccc21 163074009 697668502 /nfs/dbraw/zinc/66/85/02/697668502.db2.gz ODZADCVRIBIEER-LLVKDONJSA-N 0 0 188.230 1.454 10 30 ADEERN 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177.251 1.014 10 30 ADEERN C#C[C@@H](C)NCc1nccn1CC 166413040 697672782 /nfs/dbraw/zinc/67/27/82/697672782.db2.gz CFYVIPODWODBPK-SECBINFHSA-N 0 0 177.251 1.014 10 30 ADEERN C#C[C@@H](C)N[C@H](C)c1cnccn1 166414629 697672838 /nfs/dbraw/zinc/67/28/38/697672838.db2.gz GUMUQBJOTZJNMO-RKDXNWHRSA-N 0 0 175.235 1.149 10 30 ADEERN C#C[C@H](C)N[C@@H](C)c1cnccn1 166414272 697672852 /nfs/dbraw/zinc/67/28/52/697672852.db2.gz GUMUQBJOTZJNMO-IUCAKERBSA-N 0 0 175.235 1.149 10 30 ADEERN C#C[C@H](C)N[C@H](C)c1cnccn1 166414515 697672873 /nfs/dbraw/zinc/67/28/73/697672873.db2.gz GUMUQBJOTZJNMO-DTWKUNHWSA-N 0 0 175.235 1.149 10 30 ADEERN C#C[C@@H](C)NC(=O)Nc1ccccc1 167038651 697675469 /nfs/dbraw/zinc/67/54/69/697675469.db2.gz NILXKNYFYDRTSS-SECBINFHSA-N 0 0 188.230 1.830 10 30 ADEERN C#C[C@H](C)NC(=O)Nc1ccccc1 167038547 697675574 /nfs/dbraw/zinc/67/55/74/697675574.db2.gz NILXKNYFYDRTSS-VIFPVBQESA-N 0 0 188.230 1.830 10 30 ADEERN CCC(C)(C)C(=O)OCC#N 167038677 697675653 /nfs/dbraw/zinc/67/56/53/697675653.db2.gz FZMDJVXDNXMTQA-UHFFFAOYSA-N 0 0 155.197 1.489 10 30 ADEERN CCC(C)(C)CC(=O)NO 167886764 697676703 /nfs/dbraw/zinc/67/67/03/697676703.db2.gz HULPNRWPVFLVMF-UHFFFAOYSA-N 0 0 145.202 1.318 10 30 ADEERN O=C(CC/C=C/c1ccccc1)NO 200734641 697681683 /nfs/dbraw/zinc/68/16/83/697681683.db2.gz KGHGJVPMHXTGOC-XBXARRHUSA-N 0 0 191.230 1.985 10 30 ADEERN C#CC(=O)NC/C=C\c1ccccc1 213526259 697683168 /nfs/dbraw/zinc/68/31/68/697683168.db2.gz VZMZMFDIKCSGTB-TWGQIWQCSA-N 0 0 185.226 1.449 10 30 ADEERN C=CC(C)(C)NC(=O)OC 214651606 697683623 /nfs/dbraw/zinc/68/36/23/697683623.db2.gz FWRIKIZVFSCFGD-UHFFFAOYSA-N 0 0 143.186 1.307 10 30 ADEERN N#Cc1cc(C=O)ccc1-n1ccnc1 217687578 697685172 /nfs/dbraw/zinc/68/51/72/697685172.db2.gz HONMNJFMHWCRTC-UHFFFAOYSA-N 0 0 197.197 1.556 10 30 ADEERN CC#CCN[C@H](C)c1nccnc1C 219211552 697685594 /nfs/dbraw/zinc/68/55/94/697685594.db2.gz SMBUGWJHALZJTL-SECBINFHSA-N 0 0 189.262 1.459 10 30 ADEERN C#C[C@H](C)OC(=O)C(C)C 219206711 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/nfs/dbraw/zinc/74/76/03/697747603.db2.gz GMULBGBCOKJSCI-SFYZADRCSA-N 0 0 152.193 1.209 10 30 ADEERN C#CCOC(=O)c1ccncc1C 307619955 697747972 /nfs/dbraw/zinc/74/79/72/697747972.db2.gz FDFQYFPNTUVPKW-UHFFFAOYSA-N 0 0 175.187 1.180 10 30 ADEERN C#CCN(C)Cc1occc1C 307640094 697748008 /nfs/dbraw/zinc/74/80/08/697748008.db2.gz GLZGHJRQKQHZQI-UHFFFAOYSA-N 0 0 163.220 1.653 10 30 ADEERN N#Cc1ccc(C(=O)OC2CC2)[nH]1 307615563 697748041 /nfs/dbraw/zinc/74/80/41/697748041.db2.gz QFBZBQWTJACTGU-UHFFFAOYSA-N 0 0 176.175 1.206 10 30 ADEERN CCC1(C(=O)OCC#N)CC1 307667006 697748492 /nfs/dbraw/zinc/74/84/92/697748492.db2.gz GFEPWSODWICMJK-UHFFFAOYSA-N 0 0 153.181 1.243 10 30 ADEERN CC(C)C(=O)O[C@@H](C)CC#N 307670099 697748574 /nfs/dbraw/zinc/74/85/74/697748574.db2.gz PCAAUIWHGZERPZ-ZETCQYMHSA-N 0 0 155.197 1.488 10 30 ADEERN CC(C)C(=O)O[C@H](C)CC#N 307670097 697748580 /nfs/dbraw/zinc/74/85/80/697748580.db2.gz PCAAUIWHGZERPZ-SSDOTTSWSA-N 0 0 155.197 1.488 10 30 ADEERN C#CC(=O)N(CC)CC(C)C 307682766 697749122 /nfs/dbraw/zinc/74/91/22/697749122.db2.gz GCEGEKKYQPNADN-UHFFFAOYSA-N 0 0 153.225 1.124 10 30 ADEERN CC#CC(=O)NC(C)(CC)CC 307682349 697749154 /nfs/dbraw/zinc/74/91/54/697749154.db2.gz RDMRJJXBCQHULQ-UHFFFAOYSA-N 0 0 167.252 1.705 10 30 ADEERN COCCON=C1CCCC1 307683306 697749302 /nfs/dbraw/zinc/74/93/02/697749302.db2.gz GWLOSCMPGYPMMF-UHFFFAOYSA-N 0 0 157.213 1.579 10 30 ADEERN C=C(C)CNN=C1CCC(O)CC1 307683179 697749320 /nfs/dbraw/zinc/74/93/20/697749320.db2.gz TWAPUSMIQCRONH-UHFFFAOYSA-N 0 0 182.267 1.443 10 30 ADEERN CC1CC(C(=O)OCC#N)C1 307683103 697749401 /nfs/dbraw/zinc/74/94/01/697749401.db2.gz GPSVDLGMKSGMQQ-UHFFFAOYSA-N 0 0 153.181 1.099 10 30 ADEERN CC(C)=CC(=O)OC(C)(C)C#N 307684357 697749681 /nfs/dbraw/zinc/74/96/81/697749681.db2.gz IUCJFSOVLFDHHW-UHFFFAOYSA-N 0 0 167.208 1.798 10 30 ADEERN CC[C@H](C#N)Sc1cccc[n+]1[O-] 307685875 697750358 /nfs/dbraw/zinc/75/03/58/697750358.db2.gz CQSYEROLIZFJNU-MRVPVSSYSA-N 0 0 194.259 1.714 10 30 ADEERN CC[C@@H](C#N)Sc1cccc[n+]1[O-] 307685880 697750463 /nfs/dbraw/zinc/75/04/63/697750463.db2.gz CQSYEROLIZFJNU-QMMMGPOBSA-N 0 0 194.259 1.714 10 30 ADEERN Cc1ccc(C(=O)OCC#N)nc1 307689439 697750472 /nfs/dbraw/zinc/75/04/72/697750472.db2.gz GPFKQVDYAWRSHN-UHFFFAOYSA-N 0 0 176.175 1.070 10 30 ADEERN C#CCON=C1CC2(CC2)C1 307686284 697750550 /nfs/dbraw/zinc/75/05/50/697750550.db2.gz CTRFRRGWZRDJMG-UHFFFAOYSA-N 0 0 149.193 1.566 10 30 ADEERN C#CCCNc1nc(C(C)C)no1 307692054 697750871 /nfs/dbraw/zinc/75/08/71/697750871.db2.gz QUXGIVTVWINSNQ-UHFFFAOYSA-N 0 0 179.223 1.628 10 30 ADEERN C#CCN(CC#C)CC(=C)Cl 307690673 697750881 /nfs/dbraw/zinc/75/08/81/697750881.db2.gz PCMADYHICLCFLP-UHFFFAOYSA-N 0 0 167.639 1.307 10 30 ADEERN C[C@@H](C#N)OC(=O)[C@@H]1CCCCO1 307716303 697751408 /nfs/dbraw/zinc/75/14/08/697751408.db2.gz HKPQDGNVHGHJHQ-YUMQZZPRSA-N 0 0 183.207 1.011 10 30 ADEERN C[C@H](C#N)OC(=O)[C@@H]1CCCCO1 307716302 697751424 /nfs/dbraw/zinc/75/14/24/697751424.db2.gz HKPQDGNVHGHJHQ-SFYZADRCSA-N 0 0 183.207 1.011 10 30 ADEERN 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379337697 697831316 /nfs/dbraw/zinc/83/13/16/697831316.db2.gz YXMNBNALINUPMF-NKWVEPMBSA-N 0 0 187.264 1.583 10 30 ADEERN CC[C@@H](C#N)OC(=O)[C@H](C)SC 379337696 697831336 /nfs/dbraw/zinc/83/13/36/697831336.db2.gz YXMNBNALINUPMF-BQBZGAKWSA-N 0 0 187.264 1.583 10 30 ADEERN C=CCN(C)C(=O)/C=C/CCC 379338136 697831519 /nfs/dbraw/zinc/83/15/19/697831519.db2.gz DGYJXKQQKCVQMZ-BQYQJAHWSA-N 0 0 167.252 1.987 10 30 ADEERN C=CCN(C)C(=O)/C=C\CCC 379338137 697831583 /nfs/dbraw/zinc/83/15/83/697831583.db2.gz DGYJXKQQKCVQMZ-FPLPWBNLSA-N 0 0 167.252 1.987 10 30 ADEERN C#CCN(CC#N)C[Si](C)(C)C 379338266 697831815 /nfs/dbraw/zinc/83/18/15/697831815.db2.gz HAUGGPFVRYSFJR-UHFFFAOYSA-N 0 0 180.327 1.323 10 30 ADEERN CCON=CC1CC(OCC)C1 379339221 697832838 /nfs/dbraw/zinc/83/28/38/697832838.db2.gz ZFSOFZAIXPQYIB-UHFFFAOYSA-N 0 0 171.240 1.824 10 30 ADEERN C=CCON=C(N)c1ccccc1 379351443 697833889 /nfs/dbraw/zinc/83/38/89/697833889.db2.gz AJRUYJSKSLHBJA-UHFFFAOYSA-N 0 0 176.219 1.719 10 30 ADEERN C#CCOC(=O)C1(C(F)(F)F)CC1 379351563 697834004 /nfs/dbraw/zinc/83/40/04/697834004.db2.gz AKULQNYWXFXQGK-UHFFFAOYSA-N 0 0 192.136 1.505 10 30 ADEERN Cc1cnn(CCO[C@H](C)C#N)c1 379352490 697834364 /nfs/dbraw/zinc/83/43/64/697834364.db2.gz BOLLIOPXHKRCOV-SECBINFHSA-N 0 0 179.223 1.120 10 30 ADEERN C#C[C@@H](C)OC(=O)C1(SC)CCC1 379352425 697834398 /nfs/dbraw/zinc/83/43/98/697834398.db2.gz BIMIPRYMMYHAFG-MRVPVSSYSA-N 0 0 198.287 1.837 10 30 ADEERN N#CCCCOC(=O)[C@H]1CCCS1 379352173 697834461 /nfs/dbraw/zinc/83/44/61/697834461.db2.gz APCJCVJVQNTUND-MRVPVSSYSA-N 0 0 199.275 1.729 10 30 ADEERN N#CCCCOC(=O)[C@@H]1CCCS1 379352174 697834550 /nfs/dbraw/zinc/83/45/50/697834550.db2.gz APCJCVJVQNTUND-QMMMGPOBSA-N 0 0 199.275 1.729 10 30 ADEERN C=CCOCC(=O)OC[C@H](C)CC 379352652 697834561 /nfs/dbraw/zinc/83/45/61/697834561.db2.gz CDYWNTGTZAVIMT-SECBINFHSA-N 0 0 186.251 1.778 10 30 ADEERN Cc1cnn(CCO[C@@H](C)C#N)c1 379352491 697834585 /nfs/dbraw/zinc/83/45/85/697834585.db2.gz BOLLIOPXHKRCOV-VIFPVBQESA-N 0 0 179.223 1.120 10 30 ADEERN C=CCOCC(=O)OC[C@@H](C)CC 379352653 697834591 /nfs/dbraw/zinc/83/45/91/697834591.db2.gz CDYWNTGTZAVIMT-VIFPVBQESA-N 0 0 186.251 1.778 10 30 ADEERN C#C[C@H](C)OC(=O)C1(SC)CCC1 379352426 697834607 /nfs/dbraw/zinc/83/46/07/697834607.db2.gz BIMIPRYMMYHAFG-QMMMGPOBSA-N 0 0 198.287 1.837 10 30 ADEERN C#CCOC(=O)Cc1ncc(C)s1 379352941 697835215 /nfs/dbraw/zinc/83/52/15/697835215.db2.gz DIJPWLOEYOPOTL-UHFFFAOYSA-N 0 0 195.243 1.170 10 30 ADEERN C#CCCNC(=S)NC(C)(C)CC 379352789 697835253 /nfs/dbraw/zinc/83/52/53/697835253.db2.gz CQVHUWIPLHBGTQ-UHFFFAOYSA-N 0 0 198.335 1.662 10 30 ADEERN CCC(=O)COC(=O)CCCC#N 379352905 697835273 /nfs/dbraw/zinc/83/52/73/697835273.db2.gz DDYNLOQCUHVCHO-UHFFFAOYSA-N 0 0 183.207 1.203 10 30 ADEERN C=CCNN=Cc1cnccc1C 379354004 697835456 /nfs/dbraw/zinc/83/54/56/697835456.db2.gz HDLBNQMKMLOXRE-UHFFFAOYSA-N 0 0 175.235 1.500 10 30 ADEERN C=C(CC)COC(=O)COC(C)C 379353973 697835473 /nfs/dbraw/zinc/83/54/73/697835473.db2.gz HACCNMLGRUJCGV-UHFFFAOYSA-N 0 0 186.251 1.921 10 30 ADEERN CC[C@@H](C)C(=O)O[C@H](C#N)C1CC1 379353472 697835555 /nfs/dbraw/zinc/83/55/55/697835555.db2.gz FMNSBPSTJJEAAJ-VXNVDRBHSA-N 0 0 181.235 1.878 10 30 ADEERN C=CCOC(=O)[C@@H]1CCO[C@H]1CC 379353425 697835573 /nfs/dbraw/zinc/83/55/73/697835573.db2.gz FHJXENFFHVAFBR-BDAKNGLRSA-N 0 0 184.235 1.531 10 30 ADEERN C=CCOC(=O)[C@H]1CCO[C@@H]1CC 379353426 697835604 /nfs/dbraw/zinc/83/56/04/697835604.db2.gz FHJXENFFHVAFBR-DTWKUNHWSA-N 0 0 184.235 1.531 10 30 ADEERN CC[C@H](C)C(=O)O[C@@H](C#N)C1CC1 379353470 697835641 /nfs/dbraw/zinc/83/56/41/697835641.db2.gz FMNSBPSTJJEAAJ-CBAPKCEASA-N 0 0 181.235 1.878 10 30 ADEERN C=CCOC(=O)[C@@H]1CCO[C@@H]1CC 379353428 697835666 /nfs/dbraw/zinc/83/56/66/697835666.db2.gz FHJXENFFHVAFBR-RKDXNWHRSA-N 0 0 184.235 1.531 10 30 ADEERN CC[C@H](C)C(=O)O[C@H](C#N)C1CC1 379353471 697835677 /nfs/dbraw/zinc/83/56/77/697835677.db2.gz FMNSBPSTJJEAAJ-IONNQARKSA-N 0 0 181.235 1.878 10 30 ADEERN N#CCCCOC(=O)COC(F)F 379353839 697835679 /nfs/dbraw/zinc/83/56/79/697835679.db2.gz GNLQNQIVMYKSRB-UHFFFAOYSA-N 0 0 193.149 1.073 10 30 ADEERN C=C(CC)COC(=O)C1(C)COC1 379353830 697835718 /nfs/dbraw/zinc/83/57/18/697835718.db2.gz GMFQQMBYWPOSTG-UHFFFAOYSA-N 0 0 184.235 1.532 10 30 ADEERN C=CCOC(=O)[C@H]1CCO[C@H]1CC 379353427 697835722 /nfs/dbraw/zinc/83/57/22/697835722.db2.gz FHJXENFFHVAFBR-IUCAKERBSA-N 0 0 184.235 1.531 10 30 ADEERN C#CCON=Cc1ccc(C)cn1 379353813 697835731 /nfs/dbraw/zinc/83/57/31/697835731.db2.gz GKSHZXVWFHZWBQ-UHFFFAOYSA-N 0 0 174.203 1.374 10 30 ADEERN C#CCOC(=O)CC1CCSCC1 379353580 697835737 /nfs/dbraw/zinc/83/57/37/697835737.db2.gz FWSVGMXPXOEJRR-UHFFFAOYSA-N 0 0 198.287 1.696 10 30 ADEERN CC[C@@H](C)C(=O)O[C@@H](C#N)C1CC1 379353469 697835743 /nfs/dbraw/zinc/83/57/43/697835743.db2.gz FMNSBPSTJJEAAJ-APPZFPTMSA-N 0 0 181.235 1.878 10 30 ADEERN C=C[C@@](C)(CC)C(=O)OCCOC 379354037 697836124 /nfs/dbraw/zinc/83/61/24/697836124.db2.gz HGOILFUJMLWTOV-JTQLQIEISA-N 0 0 186.251 1.778 10 30 ADEERN Fc1cccc(C=NNC2CC2)c1 379354254 697836180 /nfs/dbraw/zinc/83/61/80/697836180.db2.gz HYYKKCJUAVZWGB-UHFFFAOYSA-N 0 0 178.210 1.912 10 30 ADEERN C=C[C@](C)(CC)C(=O)OCCOC 379354038 697836267 /nfs/dbraw/zinc/83/62/67/697836267.db2.gz HGOILFUJMLWTOV-SNVBAGLBSA-N 0 0 186.251 1.778 10 30 ADEERN C=CCN(CCC#N)CCC(C)=O 379355048 697836805 /nfs/dbraw/zinc/83/68/05/697836805.db2.gz KHPLAZLKMLBSKI-UHFFFAOYSA-N 0 0 180.251 1.367 10 30 ADEERN C#CCCNC(=O)NCCC1CC1 379356092 697837303 /nfs/dbraw/zinc/83/73/03/697837303.db2.gz NEJHASSHDZMBBT-UHFFFAOYSA-N 0 0 180.251 1.109 10 30 ADEERN C#CCCNC(=O)N(C)CCCC 379356235 697837437 /nfs/dbraw/zinc/83/74/37/697837437.db2.gz NKWYBBSSLNZIIQ-UHFFFAOYSA-N 0 0 182.267 1.451 10 30 ADEERN C#C[C@H](OC(=O)[C@H](C)CC)C1CC1 379356904 697837944 /nfs/dbraw/zinc/83/79/44/697837944.db2.gz PTLMTPCYJPGJIP-SCZZXKLOSA-N 0 0 180.247 1.988 10 30 ADEERN C#C[C@@H](OC(=O)[C@@H](C)CC)C1CC1 379356905 697837985 /nfs/dbraw/zinc/83/79/85/697837985.db2.gz PTLMTPCYJPGJIP-WCBMZHEXSA-N 0 0 180.247 1.988 10 30 ADEERN C#C[C@@H](OC(=O)[C@H](C)CC)C1CC1 379356903 697837990 /nfs/dbraw/zinc/83/79/90/697837990.db2.gz PTLMTPCYJPGJIP-PSASIEDQSA-N 0 0 180.247 1.988 10 30 ADEERN C#CCN(CC#C)C(=O)[C@H](C)CC 379356877 697838029 /nfs/dbraw/zinc/83/80/29/697838029.db2.gz PRKGIJKRZPZJKX-SNVBAGLBSA-N 0 0 177.247 1.128 10 30 ADEERN C#C[C@H](OC(=O)[C@@H](C)CC)C1CC1 379356906 697838112 /nfs/dbraw/zinc/83/81/12/697838112.db2.gz PTLMTPCYJPGJIP-WPRPVWTQSA-N 0 0 180.247 1.988 10 30 ADEERN C#CCN(CC#C)C(=O)[C@@H](C)CC 379356876 697838116 /nfs/dbraw/zinc/83/81/16/697838116.db2.gz PRKGIJKRZPZJKX-JTQLQIEISA-N 0 0 177.247 1.128 10 30 ADEERN C#CCCNC(=O)C=C(CC)CC 379357921 697839252 /nfs/dbraw/zinc/83/92/52/697839252.db2.gz TWADQDBBDWXIFS-UHFFFAOYSA-N 0 0 179.263 1.872 10 30 ADEERN C=C(CO)C(=O)NC(C)(CC)CC 379358186 697839691 /nfs/dbraw/zinc/83/96/91/697839691.db2.gz UQUAMBNPKSJZOT-UHFFFAOYSA-N 0 0 185.267 1.230 10 30 ADEERN N#CCSC[C@@H](O)c1ccccc1 379358898 697840244 /nfs/dbraw/zinc/84/02/44/697840244.db2.gz WULIFFRSYOOCJH-SNVBAGLBSA-N 0 0 193.271 1.977 10 30 ADEERN C#CCN(CC#C)C(=O)CCCC 379358874 697840286 /nfs/dbraw/zinc/84/02/86/697840286.db2.gz WSBKSKTVLOTFIG-UHFFFAOYSA-N 0 0 177.247 1.272 10 30 ADEERN N#CCSC[C@H](O)c1ccccc1 379358897 697840304 /nfs/dbraw/zinc/84/03/04/697840304.db2.gz WULIFFRSYOOCJH-JTQLQIEISA-N 0 0 193.271 1.977 10 30 ADEERN C=C(C)COC(=O)[C@H]1OCC[C@H]1C 379359684 697840759 /nfs/dbraw/zinc/84/07/59/697840759.db2.gz ZMLDMRFSCWKJEC-BDAKNGLRSA-N 0 0 184.235 1.531 10 30 ADEERN C#C[C@@H](CC)NC(=O)CCCC=C 379360284 697841200 /nfs/dbraw/zinc/84/12/00/697841200.db2.gz BWLYZJRYNPFGJN-JTQLQIEISA-N 0 0 179.263 1.871 10 30 ADEERN C#CCCCC(=O)N[C@@H](C#C)CC 379360125 697841256 /nfs/dbraw/zinc/84/12/56/697841256.db2.gz BNNNXOVUIJUTBJ-JTQLQIEISA-N 0 0 177.247 1.318 10 30 ADEERN C#CCOC(=O)CCc1cscn1 379360466 697841342 /nfs/dbraw/zinc/84/13/42/697841342.db2.gz CDXUVFFQGUEQCN-UHFFFAOYSA-N 0 0 195.243 1.252 10 30 ADEERN CCON=C(C)c1cc(C)nn1C 379360054 697841419 /nfs/dbraw/zinc/84/14/19/697841419.db2.gz ARJRZAITRVUPDI-UHFFFAOYSA-N 0 0 181.239 1.489 10 30 ADEERN C#C[C@H](CC)NC(=O)CCCC=C 379360286 697841465 /nfs/dbraw/zinc/84/14/65/697841465.db2.gz BWLYZJRYNPFGJN-SNVBAGLBSA-N 0 0 179.263 1.871 10 30 ADEERN N#CCOC(=O)C[C@@H]1CCCCO1 379360469 697841473 /nfs/dbraw/zinc/84/14/73/697841473.db2.gz CEGLDTLXZNQKIQ-QMMMGPOBSA-N 0 0 183.207 1.012 10 30 ADEERN FC(F)CON=CC[C@H]1CCOC1 379360065 697841479 /nfs/dbraw/zinc/84/14/79/697841479.db2.gz BLILJXWRJUGALH-ZETCQYMHSA-N 0 0 193.193 1.681 10 30 ADEERN C#CCCCC(=O)N[C@H](C#C)CC 379360133 697841528 /nfs/dbraw/zinc/84/15/28/697841528.db2.gz BNNNXOVUIJUTBJ-SNVBAGLBSA-N 0 0 177.247 1.318 10 30 ADEERN C#CCN(CC(F)F)CC1CCC1 379359904 697841546 /nfs/dbraw/zinc/84/15/46/697841546.db2.gz BDZFZZKLEMWQPG-UHFFFAOYSA-N 0 0 187.233 1.987 10 30 ADEERN FC(F)CON=CC[C@@H]1CCOC1 379360061 697841560 /nfs/dbraw/zinc/84/15/60/697841560.db2.gz BLILJXWRJUGALH-SSDOTTSWSA-N 0 0 193.193 1.681 10 30 ADEERN Cn1cc(C=NOC2CCC2)cn1 379359863 697841579 /nfs/dbraw/zinc/84/15/79/697841579.db2.gz BATXVFOYSRTRSU-UHFFFAOYSA-N 0 0 179.223 1.323 10 30 ADEERN N#CCOC(=O)C[C@H]1CCCCO1 379360468 697841582 /nfs/dbraw/zinc/84/15/82/697841582.db2.gz CEGLDTLXZNQKIQ-MRVPVSSYSA-N 0 0 183.207 1.012 10 30 ADEERN C[C@@H]1CC(=NOCC2CC2)C[N@@H+]1C 379361177 697842032 /nfs/dbraw/zinc/84/20/32/697842032.db2.gz CEZXKJFCRAAUCO-MRVPVSSYSA-N 0 0 182.267 1.493 10 30 ADEERN CSCCON=Cc1cnccn1 379360631 697842086 /nfs/dbraw/zinc/84/20/86/697842086.db2.gz BOBMNIVCCBWACA-UHFFFAOYSA-N 0 0 197.263 1.190 10 30 ADEERN C[C@H]1CC(=NOCC2CC2)C[N@@H+]1C 379361178 697842098 /nfs/dbraw/zinc/84/20/98/697842098.db2.gz CEZXKJFCRAAUCO-QMMMGPOBSA-N 0 0 182.267 1.493 10 30 ADEERN C=CCCOC(=O)[C@@](C)(CC)OC 379361079 697842111 /nfs/dbraw/zinc/84/21/11/697842111.db2.gz BYTSITFDMZAETL-SNVBAGLBSA-N 0 0 186.251 1.921 10 30 ADEERN C=CCCOC(=O)[C@](C)(CC)OC 379361078 697842118 /nfs/dbraw/zinc/84/21/18/697842118.db2.gz BYTSITFDMZAETL-JTQLQIEISA-N 0 0 186.251 1.921 10 30 ADEERN 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/nfs/dbraw/zinc/66/12/09/325661209.db2.gz UBIJZXYFMVKQDM-UHFFFAOYSA-N 0 0 194.278 1.795 10 30 ADEERN C=CCOCCn1ccnc1C1CC1 530128898 325664216 /nfs/dbraw/zinc/66/42/16/325664216.db2.gz DASNBGDGOARALH-UHFFFAOYSA-N 0 0 192.262 1.963 10 30 ADEERN N#CCN1CCOc2ccccc21 41581037 132176925 /nfs/dbraw/zinc/17/69/25/132176925.db2.gz IGGUXNMOZPYERO-UHFFFAOYSA-N 0 0 174.203 1.409 10 30 ADEERN O=C1COc2ccc(Cl)cc2N1O 5844458 132177367 /nfs/dbraw/zinc/17/73/67/132177367.db2.gz YULGZUDKZCSWDA-UHFFFAOYSA-N 0 0 199.593 1.455 10 30 ADEERN N#Cc1cncc(N2CCCCC2)n1 2392090 132179460 /nfs/dbraw/zinc/17/94/60/132179460.db2.gz ASKXEICLYXJXGF-UHFFFAOYSA-N 0 0 188.234 1.339 10 30 ADEERN CN1CCN(C)c2cc(C#N)ccc21 12370220 132182323 /nfs/dbraw/zinc/18/23/23/132182323.db2.gz NBANRNWRIHAGBJ-UHFFFAOYSA-N 0 0 187.246 1.444 10 30 in-vitro ADEERN ON=C1CCN(c2ccccn2)CC1 19424279 132183272 /nfs/dbraw/zinc/18/32/72/132183272.db2.gz WHFKMKCTZIHYQQ-UHFFFAOYSA-N 0 0 191.234 1.512 10 30 ADEERN N#CCN1C(=O)CCc2ccccc21 19475477 132183363 /nfs/dbraw/zinc/18/33/63/132183363.db2.gz XUDFAUQQKOFFND-UHFFFAOYSA-N 0 0 186.214 1.489 10 30 ADEERN N#CCN1CCCc2cc(N)ccc21 19875222 132184838 /nfs/dbraw/zinc/18/48/38/132184838.db2.gz RFQHYWQYTXHSDE-UHFFFAOYSA-N 0 0 187.246 1.545 10 30 ADEERN c1ccc2c(c1)CCCN2C[C@@H]1CO1 22178040 132185469 /nfs/dbraw/zinc/18/54/69/132185469.db2.gz MVLWWFMAOYCAMF-LLVKDONJSA-N 0 0 189.258 1.838 10 30 ADEERN c1ccc2c(c1)CCCN2C[C@H]1CO1 22178043 132185628 /nfs/dbraw/zinc/18/56/28/132185628.db2.gz MVLWWFMAOYCAMF-NSHDSACASA-N 0 0 189.258 1.838 10 30 ADEERN CC[C@@H]1Oc2ccccc2N(O)C1=O 32189796 132186490 /nfs/dbraw/zinc/18/64/90/132186490.db2.gz VVTRVUOMIPLROC-QMMMGPOBSA-N 0 0 193.202 1.580 10 30 ADEERN CC[C@H]1Oc2ccccc2N(O)C1=O 32189797 132186714 /nfs/dbraw/zinc/18/67/14/132186714.db2.gz VVTRVUOMIPLROC-MRVPVSSYSA-N 0 0 193.202 1.580 10 30 ADEERN N#CCN1CCCc2c(N)cccc21 37906201 132188691 /nfs/dbraw/zinc/18/86/91/132188691.db2.gz RSXRADJUFFBVFQ-UHFFFAOYSA-N 0 0 187.246 1.545 10 30 ADEERN CC1(C)Cc2ccccc2N(O)C1=O 38337781 132188924 /nfs/dbraw/zinc/18/89/24/132188924.db2.gz KJZCUWSVPBZFMS-UHFFFAOYSA-N 0 0 191.230 1.991 10 30 ADEERN C#CCN1CCCc2c(N)cccc21 37906038 132189001 /nfs/dbraw/zinc/18/90/01/132189001.db2.gz QGFZTIFDXQSCTI-UHFFFAOYSA-N 0 0 186.258 1.655 10 30 ADEERN CN1C[C@@H](C=O)Oc2ccccc21 39185032 132189146 /nfs/dbraw/zinc/18/91/46/132189146.db2.gz XLHRVOFXTCRWAI-QMMMGPOBSA-N 0 0 177.203 1.083 10 30 ADEERN CN1C[C@H](C=O)Oc2ccccc21 39185031 132189526 /nfs/dbraw/zinc/18/95/26/132189526.db2.gz XLHRVOFXTCRWAI-MRVPVSSYSA-N 0 0 177.203 1.083 10 30 ADEERN CN1CCCc2cc(/C=N/O)ccc21 39168828 132189606 /nfs/dbraw/zinc/18/96/06/132189606.db2.gz UGHMYKBKLDOGHC-XYOKQWHBSA-N 0 0 190.246 1.877 10 30 ADEERN CN1CC/C(=N/O)c2ccccc21 39253311 132190152 /nfs/dbraw/zinc/19/01/52/132190152.db2.gz WCLMVRQMQZRRMU-LUAWRHEFSA-N 0 0 176.219 1.705 10 30 ADEERN Cc1ccc2c(c1)N(CC#N)CCO2 41581050 132190771 /nfs/dbraw/zinc/19/07/71/132190771.db2.gz WNXAVIOOEKEHRD-UHFFFAOYSA-N 0 0 188.230 1.717 10 30 ADEERN CN1CCNc2c(C#N)cccc21 39113897 132190811 /nfs/dbraw/zinc/19/08/11/132190811.db2.gz PBCBDWNREWDYMC-UHFFFAOYSA-N 0 0 173.219 1.420 10 30 ADEERN N#CCCN1CCOc2ccccc21 41581064 132190853 /nfs/dbraw/zinc/19/08/53/132190853.db2.gz WSKQTRGURPIOGY-UHFFFAOYSA-N 0 0 188.230 1.799 10 30 ADEERN Cc1ccc2c(c1)CCCN2CC=O 43803132 132191328 /nfs/dbraw/zinc/19/13/28/132191328.db2.gz QMZGPFWJMBZTQM-UHFFFAOYSA-N 0 0 189.258 1.947 10 30 ADEERN O=CCN1CCCc2ccccc21 43803215 132191473 /nfs/dbraw/zinc/19/14/73/132191473.db2.gz CYVHJHMVZVLKFS-UHFFFAOYSA-N 0 0 175.231 1.638 10 30 ADEERN O=CCN1C(=O)CCc2ccccc21 50127775 132191944 /nfs/dbraw/zinc/19/19/44/132191944.db2.gz WJGYQLJTWCQWJU-UHFFFAOYSA-N 0 0 189.214 1.165 10 30 ADEERN CN1CCCc2cc(C#N)ccc21 50286013 132192146 /nfs/dbraw/zinc/19/21/46/132192146.db2.gz ZUEOHWIJNVOIRG-UHFFFAOYSA-N 0 0 172.231 1.941 10 30 ADEERN N#CCN1CCCc2ccc(N)cc21 51296773 132192349 /nfs/dbraw/zinc/19/23/49/132192349.db2.gz XJTNARCQBRDNHG-UHFFFAOYSA-N 0 0 187.246 1.545 10 30 ADEERN O=C[C@@H]1CCCCN1c1ccccn1 54268074 132192655 /nfs/dbraw/zinc/19/26/55/132192655.db2.gz ZVRUWQFCAZAIOP-JTQLQIEISA-N 0 0 190.246 1.639 10 30 ADEERN O=C[C@H]1CCCCN1c1ccccn1 54268073 132192717 /nfs/dbraw/zinc/19/27/17/132192717.db2.gz ZVRUWQFCAZAIOP-SNVBAGLBSA-N 0 0 190.246 1.639 10 30 ADEERN O=C[C@H]1CCCN(c2ccccn2)C1 54268560 132192750 /nfs/dbraw/zinc/19/27/50/132192750.db2.gz CBNZGLFDHBYFPZ-JTQLQIEISA-N 0 0 190.246 1.497 10 30 ADEERN O=C[C@@H]1CCCN(c2ccccn2)C1 54268561 132193136 /nfs/dbraw/zinc/19/31/36/132193136.db2.gz CBNZGLFDHBYFPZ-SNVBAGLBSA-N 0 0 190.246 1.497 10 30 ADEERN Cc1ccc2c(c1)OCCN2CC#N 57788729 132193291 /nfs/dbraw/zinc/19/32/91/132193291.db2.gz GUVKELDYCDSUDL-UHFFFAOYSA-N 0 0 188.230 1.717 10 30 ADEERN C[C@H]1Oc2ccccc2N(O)C1=O 4648853 132193318 /nfs/dbraw/zinc/19/33/18/132193318.db2.gz ZLWRCWXTDTUWRE-ZCFIWIBFSA-N 0 0 179.175 1.190 10 30 ADEERN C[C@@H]1Oc2ccccc2N(O)C1=O 4648854 132193521 /nfs/dbraw/zinc/19/35/21/132193521.db2.gz ZLWRCWXTDTUWRE-LURJTMIESA-N 0 0 179.175 1.190 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1CC1 61889261 133419078 /nfs/dbraw/zinc/41/90/78/133419078.db2.gz NHGULDRMMAYEHN-BDAKNGLRSA-N 0 0 178.235 1.205 10 30 ADEERN CC1(C)CCCN1C(=O)CC#N 63072161 133419090 /nfs/dbraw/zinc/41/90/90/133419090.db2.gz NZSSAHOHZPUTSI-UHFFFAOYSA-N 0 0 166.224 1.301 10 30 ADEERN C[C@H](C#N)C(=O)N1CCCC1(C)C 63072196 133419179 /nfs/dbraw/zinc/41/91/79/133419179.db2.gz WTWNCDHFAPZMGT-MRVPVSSYSA-N 0 0 180.251 1.547 10 30 ADEERN C[C@H]1CN([C@@H](C)C#N)CCCO1 61918337 133419181 /nfs/dbraw/zinc/41/91/81/133419181.db2.gz CWZXKZOOXPABSP-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN N#C[C@H]1CCC[C@H]1NC(=O)NC1CC1 61889427 133419189 /nfs/dbraw/zinc/41/91/89/133419189.db2.gz IDBDCRVBRVPCFU-VXNVDRBHSA-N 0 0 193.250 1.140 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NC(=O)NC1CC1 61889430 133419191 /nfs/dbraw/zinc/41/91/91/133419191.db2.gz IDBDCRVBRVPCFU-CBAPKCEASA-N 0 0 193.250 1.140 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NC(=O)NC1CC1 61889429 133419219 /nfs/dbraw/zinc/41/92/19/133419219.db2.gz IDBDCRVBRVPCFU-APPZFPTMSA-N 0 0 193.250 1.140 10 30 ADEERN CSCC(=O)N[C@H]1CCC[C@H]1C#N 69982497 133419507 /nfs/dbraw/zinc/41/95/07/133419507.db2.gz UKCDJRGPAPYLCY-YUMQZZPRSA-N 0 0 198.291 1.158 10 30 ADEERN C=CCNC(=O)c1ccc(C)nc1C 70227104 133419732 /nfs/dbraw/zinc/41/97/32/133419732.db2.gz DJUNIKJQWJHXAM-UHFFFAOYSA-N 0 0 190.246 1.614 10 30 ADEERN C(#Cc1ccccc1)Cn1ccnc1 82615225 133420593 /nfs/dbraw/zinc/42/05/93/133420593.db2.gz VPYAESBSHBOXQG-UHFFFAOYSA-N 0 0 182.226 1.935 10 30 ADEERN C[C@H](C#N)N(C)C(=O)C1(C)CCCC1 87316558 133420926 /nfs/dbraw/zinc/42/09/26/133420926.db2.gz CDMNXMZIOBGGDK-SECBINFHSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)C1(C)CCCC1 87316556 133420973 /nfs/dbraw/zinc/42/09/73/133420973.db2.gz CDMNXMZIOBGGDK-VIFPVBQESA-N 0 0 194.278 1.937 10 30 ADEERN N#CCCCn1cc(C#N)cn1 108284739 133421352 /nfs/dbraw/zinc/42/13/52/133421352.db2.gz JYQKUYJPDYHMBD-UHFFFAOYSA-N 0 0 160.180 1.059 10 30 ADEERN C=C[C@@H](C)Nc1nccc(C)n1 130625359 133421566 /nfs/dbraw/zinc/42/15/66/133421566.db2.gz DEWUOXFZLDLIPW-SSDOTTSWSA-N 0 0 163.224 1.771 10 30 ADEERN C=C[C@H](C)Nc1ccc(C#N)nc1 135506367 133421579 /nfs/dbraw/zinc/42/15/79/133421579.db2.gz HWJJRKATXMFECB-QMMMGPOBSA-N 0 0 173.219 1.940 10 30 ADEERN C[C@@H](C#N)N1CCSC(C)(C)C1 135097921 133421590 /nfs/dbraw/zinc/42/15/90/133421590.db2.gz OGZIHUVPCBCYHH-QMMMGPOBSA-N 0 0 184.308 1.726 10 30 ADEERN C[C@H](C#N)N1CCSC(C)(C)C1 135097940 133421681 /nfs/dbraw/zinc/42/16/81/133421681.db2.gz OGZIHUVPCBCYHH-MRVPVSSYSA-N 0 0 184.308 1.726 10 30 ADEERN C=C[C@H](C)Nc1ccc(C#N)cn1 130627641 133421738 /nfs/dbraw/zinc/42/17/38/133421738.db2.gz HCPMARBBNJSXOU-QMMMGPOBSA-N 0 0 173.219 1.940 10 30 ADEERN C=C[C@@H](C)Nc1ccc(C#N)nc1 135506384 133421755 /nfs/dbraw/zinc/42/17/55/133421755.db2.gz HWJJRKATXMFECB-MRVPVSSYSA-N 0 0 173.219 1.940 10 30 ADEERN CC[C@@H]1CN([C@@H](C)C#N)CCS1 164190623 133422064 /nfs/dbraw/zinc/42/20/64/133422064.db2.gz WALWUBJHOQMOCK-DTWKUNHWSA-N 0 0 184.308 1.726 10 30 ADEERN C[C@H]1CCC[C@H]1C(=O)NCCC#N 226406698 133422726 /nfs/dbraw/zinc/42/27/26/133422726.db2.gz MESCDCCBUZLQRQ-DTWKUNHWSA-N 0 0 180.251 1.452 10 30 ADEERN CCN(CC#N)C(=O)[C@H]1CC1(C)C 228662197 133422972 /nfs/dbraw/zinc/42/29/72/133422972.db2.gz HALQNKVDXMVMAO-MRVPVSSYSA-N 0 0 180.251 1.405 10 30 ADEERN C[C@@H](C#N)NC(=O)[C@H]1CC1(C)C 228662319 133423137 /nfs/dbraw/zinc/42/31/37/133423137.db2.gz BOMDRXFFMGVAEM-NKWVEPMBSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@H](C#N)NC(=O)[C@H]1CC1(C)C 228662330 133423147 /nfs/dbraw/zinc/42/31/47/133423147.db2.gz BOMDRXFFMGVAEM-RNFRBKRXSA-N 0 0 166.224 1.061 10 30 ADEERN CC1(CNC(=O)CC#N)CCC1 229000090 133423376 /nfs/dbraw/zinc/42/33/76/133423376.db2.gz UPJDGAICWUWIRR-UHFFFAOYSA-N 0 0 166.224 1.206 10 30 ADEERN CCN(CC#N)C(=O)[C@@H]1CCC[C@H]1C 230057426 133423695 /nfs/dbraw/zinc/42/36/95/133423695.db2.gz VZCYZUFJIAKNSP-NXEZZACHSA-N 0 0 194.278 1.795 10 30 ADEERN CCN(CC#N)C(=O)[C@H]1CCC[C@@H]1C 230057423 133423721 /nfs/dbraw/zinc/42/37/21/133423721.db2.gz 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155.197 1.094 10 30 ADEERN C[C@H](C#N)Oc1cccc(F)c1C#N 43522716 343254265 /nfs/dbraw/zinc/25/42/65/343254265.db2.gz NZFMFNNVEKPJON-SSDOTTSWSA-N 0 0 190.177 1.988 10 30 ADEERN Cc1cc(C)n([C@H](C)C#N)n1 43522453 343254581 /nfs/dbraw/zinc/25/45/81/343254581.db2.gz NVGMRSOPKBLBDA-MRVPVSSYSA-N 0 0 149.197 1.585 10 30 ADEERN CCc1ccc(C(=NN)NC)s1 43642143 343257753 /nfs/dbraw/zinc/25/77/53/343257753.db2.gz VOOOSAVRTFYTKY-UHFFFAOYSA-N 0 0 183.280 1.150 10 30 ADEERN CC[C@H](C#N)n1ccc([N+](=O)[O-])n1 43639563 343257775 /nfs/dbraw/zinc/25/77/75/343257775.db2.gz YVKAHEWOARZNTG-ZCFIWIBFSA-N 0 0 180.167 1.266 10 30 ADEERN Cc1nn(CCC#N)c(N)c1Cl 43665000 343258752 /nfs/dbraw/zinc/25/87/52/343258752.db2.gz NSIAWLABDUPMFN-UHFFFAOYSA-N 0 0 184.630 1.341 10 30 ADEERN CC[C@H]1CN([C@H](C#N)CC)CCO1 43556326 343255031 /nfs/dbraw/zinc/25/50/31/343255031.db2.gz DILGCWAFJHTWPH-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](C#N)N1CCOC(C)(C)C1 43556375 343255033 /nfs/dbraw/zinc/25/50/33/343255033.db2.gz 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/nfs/dbraw/zinc/26/39/89/343263989.db2.gz ZMQQZTSWIIDLLV-UHFFFAOYSA-N 0 0 160.151 1.763 10 30 ADEERN Cc1ccc(CC#N)c(C)n1 44369239 343264002 /nfs/dbraw/zinc/26/40/02/343264002.db2.gz UJPXNHLFSHJHNY-UHFFFAOYSA-N 0 0 146.193 1.765 10 30 ADEERN CC(C)[C@H](C)NC(=O)C(C)(C)C#N 44351128 343264026 /nfs/dbraw/zinc/26/40/26/343264026.db2.gz IWCJUFFXVNLNLV-QMMMGPOBSA-N 0 0 182.267 1.697 10 30 ADEERN CC(C)[C@@H](C)NC(=O)C(C)(C)C#N 44351126 343264029 /nfs/dbraw/zinc/26/40/29/343264029.db2.gz IWCJUFFXVNLNLV-MRVPVSSYSA-N 0 0 182.267 1.697 10 30 ADEERN C[C@H](C#N)N(C)C(=O)c1cccs1 44411350 343265095 /nfs/dbraw/zinc/26/50/95/343265095.db2.gz CPPFZPNJDXAATM-SSDOTTSWSA-N 0 0 194.259 1.732 10 30 ADEERN CC[C@H](C)N(C)[C@@H](C)C#N 44427513 343265355 /nfs/dbraw/zinc/26/53/55/343265355.db2.gz DFYUAVSCNYQLBU-YUMQZZPRSA-N 0 0 140.230 1.629 10 30 ADEERN CCN(CCC#N)CCCC#N 44413331 343265374 /nfs/dbraw/zinc/26/53/74/343265374.db2.gz FZEAWBFZVDHNST-UHFFFAOYSA-N 0 0 165.240 1.526 10 30 ADEERN CCCN(C)[C@H](C)C#N 44427507 343265428 /nfs/dbraw/zinc/26/54/28/343265428.db2.gz SYOFHTCURPUNJR-SSDOTTSWSA-N 0 0 126.203 1.240 10 30 ADEERN C[C@H]1CN(CC#N)CC(C)(C)O1 44477725 343266145 /nfs/dbraw/zinc/26/61/45/343266145.db2.gz HELNCPGYWYOQPS-QMMMGPOBSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@H]1CN([C@@H](C)CC#N)CC(C)(C)O1 44477655 343266179 /nfs/dbraw/zinc/26/61/79/343266179.db2.gz WHRPYUJSPVVXEA-UWVGGRQHSA-N 0 0 196.294 1.788 10 30 ADEERN Cc1cccc(C#N)c1[N+](=O)[O-] 44699956 343268042 /nfs/dbraw/zinc/26/80/42/343268042.db2.gz MIDHYAOVUFWYPU-UHFFFAOYSA-N 0 0 162.148 1.775 10 30 in-vitro ADEERN C[C@H](C#N)Sc1nccn1C 47822146 343273133 /nfs/dbraw/zinc/27/31/33/343273133.db2.gz HFDCDXGRBIUZET-ZCFIWIBFSA-N 0 0 167.237 1.424 10 30 ADEERN COc1cnc2[nH]ccc2c1C#N 44712761 343268380 /nfs/dbraw/zinc/26/83/80/343268380.db2.gz XVJKKNJJBODMEJ-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN Cc1cc(CNC[C@@H](C)C#N)on1 44991278 343270179 /nfs/dbraw/zinc/27/01/79/343270179.db2.gz HCVDJSUQFWVCNS-ZETCQYMHSA-N 0 0 179.223 1.232 10 30 ADEERN C[C@H](C#N)C(=O)N1CCCSCC1 44824344 343270252 /nfs/dbraw/zinc/27/02/52/343270252.db2.gz CJLVTXCOLPELEP-MRVPVSSYSA-N 0 0 198.291 1.112 10 30 ADEERN Cc1cc(CNC[C@H](C)C#N)on1 44991280 343270281 /nfs/dbraw/zinc/27/02/81/343270281.db2.gz HCVDJSUQFWVCNS-SSDOTTSWSA-N 0 0 179.223 1.232 10 30 ADEERN CN(CC#N)Cc1ccccc1C#N 45050193 343270957 /nfs/dbraw/zinc/27/09/57/343270957.db2.gz AVKPOBUBMDSGPL-UHFFFAOYSA-N 0 0 185.230 1.514 10 30 ADEERN CC[C@H](C)C(=O)N(C)CC#N 45049093 343270983 /nfs/dbraw/zinc/27/09/83/343270983.db2.gz BQCVKFWIAWQDJQ-ZETCQYMHSA-N 0 0 154.213 1.014 10 30 ADEERN CN(CC#N)C(=O)C1CCCCC1 45049112 343270994 /nfs/dbraw/zinc/27/09/94/343270994.db2.gz GVKYNOPHAPORAF-UHFFFAOYSA-N 0 0 180.251 1.549 10 30 ADEERN CN(CC#N)C(=O)Cc1cccs1 45049206 343270996 /nfs/dbraw/zinc/27/09/96/343270996.db2.gz BEPOXZIOTJDEDQ-UHFFFAOYSA-N 0 0 194.259 1.273 10 30 ADEERN CCN(CC#N)C[C@@H]1CCCCO1 45060590 343271000 /nfs/dbraw/zinc/27/10/00/343271000.db2.gz HYWAGRUMRBTQLZ-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN CCCN(CC#N)CC(F)F 45092627 343271303 /nfs/dbraw/zinc/27/13/03/343271303.db2.gz ABUHSFGUGOXCLB-UHFFFAOYSA-N 0 0 162.183 1.487 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)N(C)[C@@H](C)C#N 45142483 343271309 /nfs/dbraw/zinc/27/13/09/343271309.db2.gz NABPTVYZQKMHIS-FXQIFTODSA-N 0 0 166.224 1.013 10 30 ADEERN CCCN(CC#N)C[C@@H]1CCCCO1 45092469 343271330 /nfs/dbraw/zinc/27/13/30/343271330.db2.gz KFSRTXIOKAPUHL-NSHDSACASA-N 0 0 196.294 1.791 10 30 ADEERN C[C@H](C#N)C(=O)N[C@@H]1CC1(C)C 45136827 343271371 /nfs/dbraw/zinc/27/13/71/343271371.db2.gz CWTMZXRTWDAPNW-RNFRBKRXSA-N 0 0 166.224 1.061 10 30 ADEERN CC(C)NC(=O)[C@H](C)CC#N 49804596 343276583 /nfs/dbraw/zinc/27/65/83/343276583.db2.gz MXVKSCUNMLYYOX-SSDOTTSWSA-N 0 0 154.213 1.061 10 30 ADEERN CC[C@H](C)NC(=O)[C@H](C)CC#N 49804908 343276586 /nfs/dbraw/zinc/27/65/86/343276586.db2.gz WRXUVOZNSDEOHL-SFYZADRCSA-N 0 0 168.240 1.451 10 30 ADEERN CCCNC(=O)[C@@H](C)CC#N 49804593 343276596 /nfs/dbraw/zinc/27/65/96/343276596.db2.gz DZAZJBNEMBCTPX-ZETCQYMHSA-N 0 0 154.213 1.062 10 30 ADEERN CCCNC(=O)[C@H](C)CC#N 49804594 343276608 /nfs/dbraw/zinc/27/66/08/343276608.db2.gz DZAZJBNEMBCTPX-SSDOTTSWSA-N 0 0 154.213 1.062 10 30 ADEERN CCCCNC(=O)[C@H](C)CC#N 49804902 343276610 /nfs/dbraw/zinc/27/66/10/343276610.db2.gz CKHAWFWHWYSBTM-MRVPVSSYSA-N 0 0 168.240 1.452 10 30 ADEERN CC[C@H](C)NC(=O)[C@@H](C)CC#N 49804906 343276619 /nfs/dbraw/zinc/27/66/19/343276619.db2.gz WRXUVOZNSDEOHL-YUMQZZPRSA-N 0 0 168.240 1.451 10 30 ADEERN C[C@H](CC#N)C(=O)NC(C)(C)C 49804912 343276621 /nfs/dbraw/zinc/27/66/21/343276621.db2.gz ZQLHROGDDMXWHF-SSDOTTSWSA-N 0 0 168.240 1.451 10 30 ADEERN CC(C)CCNC(=O)[C@H](C)CC#N 49805773 343276912 /nfs/dbraw/zinc/27/69/12/343276912.db2.gz OUACTYZNGYLNPA-SECBINFHSA-N 0 0 182.267 1.698 10 30 ADEERN C#CCN(C)c1cccc(OC)c1 49971113 343277190 /nfs/dbraw/zinc/27/71/90/343277190.db2.gz PWBRDTPCAVKUFK-UHFFFAOYSA-N 0 0 175.231 1.765 10 30 ADEERN CC1CCN(C(=O)[C@H](C)CC#N)CC1 49811379 343277320 /nfs/dbraw/zinc/27/73/20/343277320.db2.gz KUKDKJFASPYKGY-SNVBAGLBSA-N 0 0 194.278 1.795 10 30 ADEERN CN(C[C@H](N)C#N)c1ccccc1F 50007214 343277641 /nfs/dbraw/zinc/27/76/41/343277641.db2.gz VUNTXBZGKHTXSV-MRVPVSSYSA-N 0 0 193.225 1.113 10 30 ADEERN CN(CC#N)c1ccccc1N 50015003 343277648 /nfs/dbraw/zinc/27/76/48/343277648.db2.gz RXWVLXOUBCGOAD-UHFFFAOYSA-N 0 0 161.208 1.229 10 30 ADEERN Cc1ccc(N(C)C[C@H](N)C#N)cc1 50007093 343277662 /nfs/dbraw/zinc/27/76/62/343277662.db2.gz SNHKFJHSSUUWEF-SNVBAGLBSA-N 0 0 189.262 1.282 10 30 ADEERN CN(C[C@H]1CO1)c1cccc(F)c1 50003966 343277669 /nfs/dbraw/zinc/27/76/69/343277669.db2.gz ASBJDSBKEJQDQQ-JTQLQIEISA-N 0 0 181.210 1.661 10 30 ADEERN CN(C[C@@H]1CO1)c1ccccc1F 50003962 343277670 /nfs/dbraw/zinc/27/76/70/343277670.db2.gz JYEUXWKBOWTALO-MRVPVSSYSA-N 0 0 181.210 1.661 10 30 ADEERN CN1CCc2cc([C@@H](N)C#N)ccc21 50287389 343281102 /nfs/dbraw/zinc/28/11/02/343281102.db2.gz YVCAIEBTUJJSEX-JTQLQIEISA-N 0 0 187.246 1.202 10 30 ADEERN N#C[C@H](C1CCCC1)N1CCOCC1 50272960 343281111 /nfs/dbraw/zinc/28/11/11/343281111.db2.gz HPQCBLWHZRBEQW-LLVKDONJSA-N 0 0 194.278 1.401 10 30 ADEERN CN(C)[C@@H](C#N)C1CCCC1 50272952 343281124 /nfs/dbraw/zinc/28/11/24/343281124.db2.gz ILXAKMYJHZEZJE-VIFPVBQESA-N 0 0 152.241 1.630 10 30 ADEERN CN1CCc2cc([C@H](N)C#N)ccc21 50287387 343281135 /nfs/dbraw/zinc/28/11/35/343281135.db2.gz YVCAIEBTUJJSEX-SNVBAGLBSA-N 0 0 187.246 1.202 10 30 ADEERN Cc1ccc([C@@H](O)C=O)c(C)c1 50161271 343278765 /nfs/dbraw/zinc/27/87/65/343278765.db2.gz NFQJYEMGBPUPCY-JTQLQIEISA-N 0 0 164.204 1.536 10 30 ADEERN Cc1ccc(CNCC#N)s1 50225553 343280212 /nfs/dbraw/zinc/28/02/12/343280212.db2.gz IXHNEYRKRWQTSF-UHFFFAOYSA-N 0 0 166.249 1.670 10 30 ADEERN CCC(C#N)C(=O)[C@H]1CCCCO1 50963973 343287227 /nfs/dbraw/zinc/28/72/27/343287227.db2.gz WRRFGWJNTQNETJ-DTWKUNHWSA-N 0 0 181.235 1.674 10 30 ADEERN C[C@H](CC#N)NC(=O)NC(C)(C)C 50391403 343282157 /nfs/dbraw/zinc/28/21/57/343282157.db2.gz ZWPOBPVOTPIXMA-SSDOTTSWSA-N 0 0 183.255 1.386 10 30 ADEERN C#CC[NH2+]Cc1ccc(C(=O)[O-])cc1 50920273 343287116 /nfs/dbraw/zinc/28/71/16/343287116.db2.gz CUZCGDGGEBSTLP-UHFFFAOYSA-N 0 0 189.214 1.108 10 30 ADEERN CCC(C#N)C(=O)[C@@H]1CCCCO1 50963969 343287182 /nfs/dbraw/zinc/28/71/82/343287182.db2.gz WRRFGWJNTQNETJ-IUCAKERBSA-N 0 0 181.235 1.674 10 30 ADEERN C#CC[C@H](O)C1CCCC1 51074444 343288671 /nfs/dbraw/zinc/28/86/71/343288671.db2.gz XQRUBDJQLFJSMU-VIFPVBQESA-N 0 0 138.210 1.561 10 30 ADEERN C#CC[C@H](O)CC(C)C 51074418 343288673 /nfs/dbraw/zinc/28/86/73/343288673.db2.gz CGFMPFSGADAKSD-QMMMGPOBSA-N 0 0 126.199 1.417 10 30 ADEERN C#CCC(=O)C1CCCC1 51074343 343288704 /nfs/dbraw/zinc/28/87/04/343288704.db2.gz QXIQEKFNWGGJBU-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN C#CC[C@@H](O)C1CCCC1 51074445 343288709 /nfs/dbraw/zinc/28/87/09/343288709.db2.gz XQRUBDJQLFJSMU-SECBINFHSA-N 0 0 138.210 1.561 10 30 ADEERN C#CCC(=O)C(C)C 51074327 343288710 /nfs/dbraw/zinc/28/87/10/343288710.db2.gz LDFJONDWAVIECT-UHFFFAOYSA-N 0 0 110.156 1.235 10 30 ADEERN C#CC[C@@H](O)CC(F)(F)F 51074457 343288715 /nfs/dbraw/zinc/28/87/15/343288715.db2.gz YDYSVBRMMCSVKI-RXMQYKEDSA-N 0 0 152.115 1.323 10 30 ADEERN C#CC[C@H](O)Cc1cc(F)cc(F)c1 51074460 343288716 /nfs/dbraw/zinc/28/87/16/343288716.db2.gz FLTKXKMWWAQJHX-NSHDSACASA-N 0 0 196.196 1.892 10 30 ADEERN C#CCC(=O)c1ccsc1 51074316 343288719 /nfs/dbraw/zinc/28/87/19/343288719.db2.gz STDIZWXMVMXKSW-UHFFFAOYSA-N 0 0 150.202 1.954 10 30 ADEERN C#CC[C@H](O)Cc1ccccc1C 51074473 343288720 /nfs/dbraw/zinc/28/87/20/343288720.db2.gz WSQWNLSGCBQIEU-LBPRGKRZSA-N 0 0 174.243 1.922 10 30 ADEERN C#CC[C@@H](O)CC(C)C 51074417 343288722 /nfs/dbraw/zinc/28/87/22/343288722.db2.gz CGFMPFSGADAKSD-MRVPVSSYSA-N 0 0 126.199 1.417 10 30 ADEERN C#CC[C@H](O)CC(F)(F)F 51074456 343288732 /nfs/dbraw/zinc/28/87/32/343288732.db2.gz YDYSVBRMMCSVKI-YFKPBYRVSA-N 0 0 152.115 1.323 10 30 ADEERN C#CC[C@@H](O)Cc1ccccc1C 51074472 343288739 /nfs/dbraw/zinc/28/87/39/343288739.db2.gz WSQWNLSGCBQIEU-GFCCVEGCSA-N 0 0 174.243 1.922 10 30 ADEERN C#CC[C@@H](O)Cc1ccccc1F 51074463 343288741 /nfs/dbraw/zinc/28/87/41/343288741.db2.gz VQFQJEYXZKHQAB-SNVBAGLBSA-N 0 0 178.206 1.752 10 30 ADEERN CCC[C@@H](C#N)n1cnnc1 51332719 343289555 /nfs/dbraw/zinc/28/95/55/343289555.db2.gz IQRXZNOKLRLUHZ-ZETCQYMHSA-N 0 0 150.185 1.143 10 30 ADEERN N#CC1(n2cnnc2)CCCCCC1 51332725 343289556 /nfs/dbraw/zinc/28/95/56/343289556.db2.gz NFHAACFJYUMJCN-UHFFFAOYSA-N 0 0 190.250 1.851 10 30 ADEERN Cc1ccnc(SCC=O)n1 51331865 343289565 /nfs/dbraw/zinc/28/95/65/343289565.db2.gz HKGFARXUGWXGMO-UHFFFAOYSA-N 0 0 168.221 1.076 10 30 ADEERN Cc1cccc(CNCC#N)n1 51576438 343290123 /nfs/dbraw/zinc/29/01/23/343290123.db2.gz MCKOPUJFMWCGMV-UHFFFAOYSA-N 0 0 161.208 1.003 10 30 ADEERN Cc1cccc(CNCCC#N)n1 51576406 343290250 /nfs/dbraw/zinc/29/02/50/343290250.db2.gz CCSPBMMWLLZVCB-UHFFFAOYSA-N 0 0 175.235 1.393 10 30 ADEERN CC=C=CC(=O)c1ncccn1 51664589 343291202 /nfs/dbraw/zinc/29/12/02/343291202.db2.gz UAQDPYCDLHPUNT-UHFFFAOYSA-N 0 0 160.176 1.073 10 30 ADEERN C[C@@H]1CCN(C[C@](C)(N)C#N)[C@H](C)C1 51747420 343292844 /nfs/dbraw/zinc/29/28/44/343292844.db2.gz CLFHBUFDCIFJLE-GMTAPVOTSA-N 0 0 195.310 1.348 10 30 ADEERN C=C(C)Cn1ccnc1C=O 51003502 343287904 /nfs/dbraw/zinc/28/79/04/343287904.db2.gz VODWKBISMXLAMX-UHFFFAOYSA-N 0 0 150.181 1.272 10 30 ADEERN C=C(Cl)Cn1ccnc1CO 51003931 343287929 /nfs/dbraw/zinc/28/79/29/343287929.db2.gz VJMAWTSXMSCXLC-UHFFFAOYSA-N 0 0 172.615 1.128 10 30 ADEERN C#CCC(=O)c1ccccc1OC 51074297 343288301 /nfs/dbraw/zinc/28/83/01/343288301.db2.gz LQSSWBGLYISPAY-UHFFFAOYSA-N 0 0 174.199 1.901 10 30 ADEERN C=C=CC(=O)c1cccs1 51074306 343288318 /nfs/dbraw/zinc/28/83/18/343288318.db2.gz CLXPXELIEUFCLG-UHFFFAOYSA-N 0 0 150.202 1.954 10 30 ADEERN Cc1ncn(CC[C@](C)(N)C#N)c1C 51928031 343296586 /nfs/dbraw/zinc/29/65/86/343296586.db2.gz XRPXZDWUUBMAIV-JTQLQIEISA-N 0 0 192.266 1.131 10 30 ADEERN C#CCNC1(C#N)CCCC1 51962789 343297299 /nfs/dbraw/zinc/29/72/99/343297299.db2.gz UHOOIHBMCBEBIL-UHFFFAOYSA-N 0 0 148.209 1.046 10 30 ADEERN C#CCN[C@@H](C#N)c1ccc(C)cc1 51962832 343297304 /nfs/dbraw/zinc/29/73/04/343297304.db2.gz GCUORUMUACAODI-LBPRGKRZSA-N 0 0 184.242 1.783 10 30 ADEERN C=C[C@H](C)N1CCC(=O)CC1 52142208 343301331 /nfs/dbraw/zinc/30/13/31/343301331.db2.gz PXLJYKKNQYSIEF-QMMMGPOBSA-N 0 0 153.225 1.226 10 30 ADEERN C=C[C@H](C)N(C)CC#N 52142154 343301342 /nfs/dbraw/zinc/30/13/42/343301342.db2.gz GXJRFWXWRMSLCB-ZETCQYMHSA-N 0 0 124.187 1.016 10 30 ADEERN C=C[C@@H](C)N(C)CC#N 52142157 343301355 /nfs/dbraw/zinc/30/13/55/343301355.db2.gz GXJRFWXWRMSLCB-SSDOTTSWSA-N 0 0 124.187 1.016 10 30 ADEERN CC(C)N[C@@H](C#N)C1CCOCC1 52178701 343301693 /nfs/dbraw/zinc/30/16/93/343301693.db2.gz IRHJAQINBGZNOQ-JTQLQIEISA-N 0 0 182.267 1.303 10 30 ADEERN C[C@H](C#N)CC(=O)C1CCOCC1 52175999 343301701 /nfs/dbraw/zinc/30/17/01/343301701.db2.gz LSOVBPUXWZVHID-QMMMGPOBSA-N 0 0 181.235 1.532 10 30 ADEERN C[C@H]1C[C@H]1Nc1ncc(N)cc1C#N 52273606 343303369 /nfs/dbraw/zinc/30/33/69/343303369.db2.gz ZMPNUBLLZZVADD-IMTBSYHQSA-N 0 0 188.234 1.356 10 30 ADEERN CCC(C#N)(CC)C(=O)N[C@H]1C[C@H]1C 52290630 343304647 /nfs/dbraw/zinc/30/46/47/343304647.db2.gz YNSIZGDXRYMNAN-BDAKNGLRSA-N 0 0 194.278 1.841 10 30 ADEERN CCC(C#N)(CC)C(=O)N[C@@H]1C[C@@H]1C 52290623 343304698 /nfs/dbraw/zinc/30/46/98/343304698.db2.gz YNSIZGDXRYMNAN-DTWKUNHWSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@H](C#N)N[C@@H]1C[C@@H]1C 52276920 343303761 /nfs/dbraw/zinc/30/37/61/343303761.db2.gz MYSVMARFIPGWIU-XLPZGREQSA-N 0 0 138.214 1.287 10 30 ADEERN CC[C@H](C#N)N[C@H]1C[C@@H]1C 52276924 343303774 /nfs/dbraw/zinc/30/37/74/343303774.db2.gz MYSVMARFIPGWIU-RNJXMRFFSA-N 0 0 138.214 1.287 10 30 ADEERN N#CNc1ccccc1C#N 52832172 343307749 /nfs/dbraw/zinc/30/77/49/343307749.db2.gz MQOOYZUTOVWLSD-UHFFFAOYSA-N 0 0 143.149 1.451 10 30 ADEERN N#CNCc1cccc(C#N)c1 52832488 343308075 /nfs/dbraw/zinc/30/80/75/343308075.db2.gz MIJQQPUPJABIEM-UHFFFAOYSA-N 0 0 157.176 1.129 10 30 ADEERN C[C@H](NC#N)c1ccc(C#N)cc1 52832490 343308180 /nfs/dbraw/zinc/30/81/80/343308180.db2.gz 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/nfs/dbraw/zinc/30/92/86/343309286.db2.gz ZJONXDPENVRAQY-UHFFFAOYSA-N 0 0 179.223 1.419 10 30 ADEERN Cc1ccc(N/C(N)=N/O)c(F)c1 52833374 343309288 /nfs/dbraw/zinc/30/92/88/343309288.db2.gz SJYXZBUIDURDNM-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN C#CCC(=O)Cc1cccnc1 53130198 343312892 /nfs/dbraw/zinc/31/28/92/343312892.db2.gz DRNBHJIYKPXCMW-UHFFFAOYSA-N 0 0 159.188 1.217 10 30 ADEERN C#CC[C@@H](O)Cc1cccnc1 53130273 343312894 /nfs/dbraw/zinc/31/28/94/343312894.db2.gz TWZXZYXIQOKPCI-SNVBAGLBSA-N 0 0 161.204 1.008 10 30 ADEERN CC1CCC(CO)(N[C@@H](C)C#N)CC1 53117980 343312908 /nfs/dbraw/zinc/31/29/08/343312908.db2.gz AWOQLYSARKSVDZ-YVNMAJEFSA-N 0 0 196.294 1.429 10 30 ADEERN C#CC[C@H](O)Cc1ccncc1 53134133 343312915 /nfs/dbraw/zinc/31/29/15/343312915.db2.gz ZRMFRUZPLKLEHD-JTQLQIEISA-N 0 0 161.204 1.008 10 30 ADEERN N/C(=N\O)NCc1cccc(Cl)c1 53162204 343312916 /nfs/dbraw/zinc/31/29/16/343312916.db2.gz ISUVMOPFEXVYIH-UHFFFAOYSA-N 0 0 199.641 1.134 10 30 ADEERN CC#CC[C@@H](O)Cc1cccnc1 53130455 343312944 /nfs/dbraw/zinc/31/29/44/343312944.db2.gz VTJRIISAGKBJRB-LLVKDONJSA-N 0 0 175.231 1.398 10 30 ADEERN COC[C@@](C)(C#N)N1CCCCCC1 53199846 343313272 /nfs/dbraw/zinc/31/32/72/343313272.db2.gz RUJYJOAVHBIMPT-LLVKDONJSA-N 0 0 196.294 1.791 10 30 ADEERN COC[C@](C)(C#N)N1CCCCCC1 53199845 343313288 /nfs/dbraw/zinc/31/32/88/343313288.db2.gz RUJYJOAVHBIMPT-NSHDSACASA-N 0 0 196.294 1.791 10 30 ADEERN COC[C@@](C)(C#N)N1CCCCC1 53199842 343313310 /nfs/dbraw/zinc/31/33/10/343313310.db2.gz IWSCOTHOBXVGET-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN CCOCCC(=O)N(C)C[C@@H](C)C#N 53733167 343315496 /nfs/dbraw/zinc/31/54/96/343315496.db2.gz FTEHBZYCLLCCCH-VIFPVBQESA-N 0 0 198.266 1.031 10 30 ADEERN C#CC[C@@H](O)Cc1ccncc1 53134137 343312840 /nfs/dbraw/zinc/31/28/40/343312840.db2.gz ZRMFRUZPLKLEHD-SNVBAGLBSA-N 0 0 161.204 1.008 10 30 ADEERN C#CC[C@H](O)Cc1cccnc1 53130270 343312841 /nfs/dbraw/zinc/31/28/41/343312841.db2.gz TWZXZYXIQOKPCI-JTQLQIEISA-N 0 0 161.204 1.008 10 30 ADEERN CC(=O)c1cnc(CC#N)s1 54159112 343318953 /nfs/dbraw/zinc/31/89/53/343318953.db2.gz QSCNAPUGSCXCRI-UHFFFAOYSA-N 0 0 166.205 1.412 10 30 ADEERN C=C(Cl)CN1CCC[C@H](C=O)C1 54219199 343320560 /nfs/dbraw/zinc/32/05/60/343320560.db2.gz SDEJHUUMAATISH-VIFPVBQESA-N 0 0 187.670 1.650 10 30 ADEERN C=C(Cl)CN1CCCC[C@@H]1C=O 54238008 343320638 /nfs/dbraw/zinc/32/06/38/343320638.db2.gz JHLSHTUUXXOGBS-SECBINFHSA-N 0 0 187.670 1.792 10 30 ADEERN CC[C@H](C#N)N1CCC[C@H](C=O)C1 54218920 343320660 /nfs/dbraw/zinc/32/06/60/343320660.db2.gz PVORFTNAZMNKDW-VHSXEESVSA-N 0 0 180.251 1.199 10 30 ADEERN O=C[C@H]1CCCCN1c1ccncc1 54268191 343320897 /nfs/dbraw/zinc/32/08/97/343320897.db2.gz JQQQTRXYVTXGLJ-LLVKDONJSA-N 0 0 190.246 1.639 10 30 ADEERN O=C[C@@H]1CCCCN1c1cnccn1 54268166 343320961 /nfs/dbraw/zinc/32/09/61/343320961.db2.gz QVXFXFIRTBXUND-VIFPVBQESA-N 0 0 191.234 1.034 10 30 ADEERN O=C[C@@H]1CCCCN1c1ncccn1 54268170 343321059 /nfs/dbraw/zinc/32/10/59/343321059.db2.gz SAOIZTITVOLSEJ-VIFPVBQESA-N 0 0 191.234 1.034 10 30 ADEERN C[C@H]1O[C@@H]1c1ccco1 54083812 343318004 /nfs/dbraw/zinc/31/80/04/343318004.db2.gz YGTVOCRJSGQTGW-VDTYLAMSSA-N 0 0 124.139 1.739 10 30 ADEERN CCCC(=O)NCCCC#N 54137702 343318316 /nfs/dbraw/zinc/31/83/16/343318316.db2.gz FMBAVYNOSKVBEY-UHFFFAOYSA-N 0 0 154.213 1.206 10 30 ADEERN CC1(C)C[C@H]1Nc1nccnc1C#N 54378237 343322475 /nfs/dbraw/zinc/32/24/75/343322475.db2.gz PQAOOZRSUVSJKN-MRVPVSSYSA-N 0 0 188.234 1.559 10 30 ADEERN C=CCC(=O)Nc1ccc(O)cc1 54400295 343322515 /nfs/dbraw/zinc/32/25/15/343322515.db2.gz JSOMNEJIRVHSMW-UHFFFAOYSA-N 0 0 177.203 1.907 10 30 ADEERN CCC(CC)[C@H]1CO1 55026999 343332938 /nfs/dbraw/zinc/33/29/38/343332938.db2.gz AQOUWWUQSJUIOL-SSDOTTSWSA-N 0 0 114.188 1.821 10 30 ADEERN c1ccc2c(c1)CC[C@]21CO1 55027075 343332941 /nfs/dbraw/zinc/33/29/41/343332941.db2.gz JDPDZIGYFWUCHQ-JTQLQIEISA-N 0 0 146.189 1.858 10 30 ADEERN c1ccc2c(c1)OCC[C@]21CO1 55026935 343332943 /nfs/dbraw/zinc/33/29/43/343332943.db2.gz MCAQEKGPURCEPR-JTQLQIEISA-N 0 0 162.188 1.695 10 30 ADEERN C[C@H]1CCCC[C@]12CO2 55026992 343332947 /nfs/dbraw/zinc/33/29/47/343332947.db2.gz OEZJCNRSWITYNU-YUMQZZPRSA-N 0 0 126.199 1.966 10 30 ADEERN COC(C)(C)C[C@]1(C)CO1 55027104 343332951 /nfs/dbraw/zinc/33/29/51/343332951.db2.gz OEHVELJJTGDKSV-MRVPVSSYSA-N 0 0 144.214 1.590 10 30 ADEERN CC(C)C[C@]1(C)CO1 55027058 343332953 /nfs/dbraw/zinc/33/29/53/343332953.db2.gz FUVFXUQKJGDAIH-SSDOTTSWSA-N 0 0 114.188 1.821 10 30 ADEERN CC[C@]1(C(C)C)CO1 55027084 343332954 /nfs/dbraw/zinc/33/29/54/343332954.db2.gz CZDLFDOHSBFLRD-SSDOTTSWSA-N 0 0 114.188 1.821 10 30 ADEERN CCC(CC)[C@@H]1CO1 55026996 343332974 /nfs/dbraw/zinc/33/29/74/343332974.db2.gz AQOUWWUQSJUIOL-ZETCQYMHSA-N 0 0 114.188 1.821 10 30 ADEERN C[C@@H]1CCCC[C@]12CO2 55026990 343332984 /nfs/dbraw/zinc/33/29/84/343332984.db2.gz OEZJCNRSWITYNU-SFYZADRCSA-N 0 0 126.199 1.966 10 30 ADEERN CC(C)C[C@@]1(C)CO1 55027060 343332991 /nfs/dbraw/zinc/33/29/91/343332991.db2.gz FUVFXUQKJGDAIH-ZETCQYMHSA-N 0 0 114.188 1.821 10 30 ADEERN c1ccc2c(c1)OCC[C@@]21CO1 55026934 343333000 /nfs/dbraw/zinc/33/30/00/343333000.db2.gz MCAQEKGPURCEPR-SNVBAGLBSA-N 0 0 162.188 1.695 10 30 ADEERN N#CC1(N)C2CC3CC(C2)CC1C3 57532486 343337616 /nfs/dbraw/zinc/33/76/16/343337616.db2.gz HNHLSTMADQVMMP-UHFFFAOYSA-N 0 0 176.263 1.664 10 30 ADEERN O=CCc1ccc2c(c1)OCCCO2 55230472 343334876 /nfs/dbraw/zinc/33/48/76/343334876.db2.gz YRHGCTXJYIJQPJ-UHFFFAOYSA-N 0 0 192.214 1.589 10 30 ADEERN C#CC[C@H](O)Cc1csc(C)n1 55294466 343335198 /nfs/dbraw/zinc/33/51/98/343335198.db2.gz XCQSITMLLILPKM-VIFPVBQESA-N 0 0 181.260 1.378 10 30 ADEERN CC#CCC(=O)Cc1csc(C)n1 55294261 343335277 /nfs/dbraw/zinc/33/52/77/343335277.db2.gz AWWVTQYAJYPLOQ-UHFFFAOYSA-N 0 0 193.271 1.977 10 30 ADEERN O=C(C1=CCCC1)[C@H]1COCCO1 55298371 343335716 /nfs/dbraw/zinc/33/57/16/343335716.db2.gz XUFZUSHXCPUDCP-SECBINFHSA-N 0 0 182.219 1.081 10 30 ADEERN O=C(C1=CCCCC1)[C@@H]1COCCO1 55298366 343335737 /nfs/dbraw/zinc/33/57/37/343335737.db2.gz HRWVOTDOOJVLGZ-JTQLQIEISA-N 0 0 196.246 1.471 10 30 ADEERN CCCCS(=O)(=O)CCCC#N 58263360 343338935 /nfs/dbraw/zinc/33/89/35/343338935.db2.gz FZFVQVVUHGKTHS-UHFFFAOYSA-N 0 0 189.280 1.505 10 30 ADEERN C#CCSc1nnc2ccccn12 58052144 343339196 /nfs/dbraw/zinc/33/91/96/343339196.db2.gz CWBOMIDBEULLPA-UHFFFAOYSA-N 0 0 189.243 1.455 10 30 ADEERN CC(C)(C)NC(CC(F)(F)F)=NN 58565371 343341215 /nfs/dbraw/zinc/34/12/15/343341215.db2.gz BLQJMXAERNXNOA-UHFFFAOYSA-N 0 0 197.204 1.599 10 30 ADEERN Cc1c[nH]c(CS)c(C)c1=O 58827290 343341472 /nfs/dbraw/zinc/34/14/72/343341472.db2.gz TWHAVEBMYKMZLQ-UHFFFAOYSA-N 0 0 169.249 1.422 10 30 ADEERN CCCNC1=CC(=O)C[C@H](C)C1 58836403 343341483 /nfs/dbraw/zinc/34/14/83/343341483.db2.gz WZRJUCINEANZQY-MRVPVSSYSA-N 0 0 167.252 1.869 10 30 ADEERN N#CCN1CCOc2ccccc2C1 58003162 343338587 /nfs/dbraw/zinc/33/85/87/343338587.db2.gz ABKSPNFSACEUFF-UHFFFAOYSA-N 0 0 188.230 1.405 10 30 ADEERN CC(C)(C)c1ncc(C#N)c(N)n1 58038543 343338624 /nfs/dbraw/zinc/33/86/24/343338624.db2.gz KVPTWYKKLIPRRT-UHFFFAOYSA-N 0 0 176.223 1.228 10 30 ADEERN N#CCOc1cc(N)ccc1Cl 59563424 343345746 /nfs/dbraw/zinc/34/57/46/343345746.db2.gz WDWZKDSIKMGTOR-UHFFFAOYSA-N 0 0 182.610 1.825 10 30 ADEERN CC1(C)N[C@@](C)(C#N)CS1 59571531 343345866 /nfs/dbraw/zinc/34/58/66/343345866.db2.gz AZGCJRXGVUZOSJ-ZETCQYMHSA-N 0 0 156.254 1.341 10 30 ADEERN CCNc1nc(N)c(C#N)s1 59607200 343346172 /nfs/dbraw/zinc/34/61/72/343346172.db2.gz GJRVBFDKKWJTNH-UHFFFAOYSA-N 0 0 168.225 1.029 10 30 ADEERN COc1cc(CC#N)ccc1N 59673056 343346701 /nfs/dbraw/zinc/34/67/01/343346701.db2.gz OKNYRROYLKFCSX-UHFFFAOYSA-N 0 0 162.192 1.343 10 30 ADEERN Cc1cc(CC#N)ccc1N 59673027 343346943 /nfs/dbraw/zinc/34/69/43/343346943.db2.gz ACZFZZFUGILAFM-UHFFFAOYSA-N 0 0 146.193 1.643 10 30 ADEERN CSCC[C@H]1CO1 59711468 343347301 /nfs/dbraw/zinc/34/73/01/343347301.db2.gz AMKXVMGVCFMLBT-YFKPBYRVSA-N 0 0 118.201 1.138 10 30 ADEERN C[C@H](C#N)N(C)CC1CCC1 61457948 343356646 /nfs/dbraw/zinc/35/66/46/343356646.db2.gz SYVVIUAZUCDFOF-MRVPVSSYSA-N 0 0 152.241 1.630 10 30 ADEERN 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C[C@@H](C#N)N[C@@H]1COc2ccccc21 70068913 343473695 /nfs/dbraw/zinc/47/36/95/343473695.db2.gz XAFDXSIRGATYHY-WCBMZHEXSA-N 0 0 188.230 1.622 10 30 ADEERN C#CC(C)(C)Nc1ccc(C#N)cn1 70119446 343474413 /nfs/dbraw/zinc/47/44/13/343474413.db2.gz LQSSUADXBHLSDS-UHFFFAOYSA-N 0 0 185.230 1.777 10 30 ADEERN Cc1nnc(SC[C@@H](C)C#N)n1C 70130809 343474426 /nfs/dbraw/zinc/47/44/26/343474426.db2.gz IPMOAFJVVAWXHS-LURJTMIESA-N 0 0 196.279 1.375 10 30 ADEERN CC[C@H](C)CN1C[C@@H](C#N)CC1=O 70051656 343470688 /nfs/dbraw/zinc/47/06/88/343470688.db2.gz LZGGLYGLRKTUOA-DTWKUNHWSA-N 0 0 180.251 1.405 10 30 ADEERN CC[C@H](C)[C@@H](C)N1C[C@H](C#N)CC1=O 70051851 343470694 /nfs/dbraw/zinc/47/06/94/343470694.db2.gz YPNJJPUCDWIUMU-AEJSXWLSSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H](CC1CC1)N1C[C@H](C#N)CC1=O 70051736 343470699 /nfs/dbraw/zinc/47/06/99/343470699.db2.gz MFEDOFDIHJXFQK-WPRPVWTQSA-N 0 0 192.262 1.547 10 30 ADEERN CC(=O)Nc1cc(C#N)cc(F)c1C 70227040 343481698 /nfs/dbraw/zinc/48/16/98/343481698.db2.gz 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/nfs/dbraw/zinc/50/28/19/343502819.db2.gz GEDKRVSGMHYCRB-UHFFFAOYSA-N 0 0 173.219 1.155 10 30 ADEERN CC[C@@H]1CCCN(C[C@H](N)C#N)CC1 70614147 343502829 /nfs/dbraw/zinc/50/28/29/343502829.db2.gz XALCOWNGBVHROL-GHMZBOCLSA-N 0 0 195.310 1.349 10 30 ADEERN CC1(C)CCC[C@@](C#N)(NCCO)C1 70629130 343508712 /nfs/dbraw/zinc/50/87/12/343508712.db2.gz AROMXGKOFAMSFB-LLVKDONJSA-N 0 0 196.294 1.431 10 30 ADEERN C[C@@H](C#N)N[C@H](C)c1nccs1 70634431 343511180 /nfs/dbraw/zinc/51/11/80/343511180.db2.gz ZLXVJGGJGRZDHL-NKWVEPMBSA-N 0 0 181.264 1.706 10 30 ADEERN C[C@H]1CC[C@](N)(C#N)C1 70644531 343515594 /nfs/dbraw/zinc/51/55/94/343515594.db2.gz BBQHETXKUMTVMK-NKWVEPMBSA-N 0 0 124.187 1.027 10 30 ADEERN C[C@@H]1CC[C@@](N)(C#N)C1 70644532 343515598 /nfs/dbraw/zinc/51/55/98/343515598.db2.gz BBQHETXKUMTVMK-RQJHMYQMSA-N 0 0 124.187 1.027 10 30 ADEERN CC[C@H]1CC[C@](N)(C#N)C1 70644527 343515620 /nfs/dbraw/zinc/51/56/20/343515620.db2.gz BLWGVIHLGYMFAO-JGVFFNPUSA-N 0 0 138.214 1.418 10 30 ADEERN C#CCN[C@]1(C#N)CC[C@H](C)C1 70644771 343516188 /nfs/dbraw/zinc/51/61/88/343516188.db2.gz CEQWLLUYJQPENA-VHSXEESVSA-N 0 0 162.236 1.292 10 30 ADEERN C#CCN[C@]1(C#N)CC[C@@H](C)C1 70644770 343516189 /nfs/dbraw/zinc/51/61/89/343516189.db2.gz CEQWLLUYJQPENA-NXEZZACHSA-N 0 0 162.236 1.292 10 30 ADEERN C#CCN[C@@]1(C#N)CC[C@@H](C)C1 70644772 343516194 /nfs/dbraw/zinc/51/61/94/343516194.db2.gz CEQWLLUYJQPENA-ZJUUUORDSA-N 0 0 162.236 1.292 10 30 ADEERN C[C@H]1CC[C@](C#N)(NC2CC2)C1 70644581 343516211 /nfs/dbraw/zinc/51/62/11/343516211.db2.gz ZRRNLVZVNQFSPN-WPRPVWTQSA-N 0 0 164.252 1.821 10 30 ADEERN C#CCN[C@]1(C#N)CC[C@H](CC)C1 70644767 343516224 /nfs/dbraw/zinc/51/62/24/343516224.db2.gz XOXFFBKVYUEJKB-WDEREUQCSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@@]1(C#N)CC[C@H](C)C1 70644773 343516225 /nfs/dbraw/zinc/51/62/25/343516225.db2.gz CEQWLLUYJQPENA-UWVGGRQHSA-N 0 0 162.236 1.292 10 30 ADEERN C[C@H]1CC[C@@](C#N)(NC2CC2)C1 70644579 343516228 /nfs/dbraw/zinc/51/62/28/343516228.db2.gz 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343522042 /nfs/dbraw/zinc/52/20/42/343522042.db2.gz ZAOLICNCZBWURL-SECBINFHSA-N 0 0 178.235 1.301 10 30 ADEERN Cc1cnc(N)c(CCC=O)c1 70738992 343528049 /nfs/dbraw/zinc/52/80/49/343528049.db2.gz FSKJOOJUVHMEDC-UHFFFAOYSA-N 0 0 164.208 1.104 10 30 ADEERN C#CCC[C@]1(O)CC[C@H](C)C1 70764473 343529297 /nfs/dbraw/zinc/52/92/97/343529297.db2.gz SWTANTGMRBCAIP-UWVGGRQHSA-N 0 0 152.237 1.951 10 30 ADEERN COC(=O)C#Cc1sccc1C 70835250 343535551 /nfs/dbraw/zinc/53/55/51/343535551.db2.gz ZLEYREDXUCOGPF-UHFFFAOYSA-N 0 0 180.228 1.581 10 30 ADEERN O=CCCOc1cc(F)ccc1F 70820072 343533442 /nfs/dbraw/zinc/53/34/42/343533442.db2.gz TYRLVUPAZQIAGP-UHFFFAOYSA-N 0 0 186.157 1.933 10 30 ADEERN N#C[C@@H](N)COc1cc(F)ccc1F 70820145 343533467 /nfs/dbraw/zinc/53/34/67/343533467.db2.gz GUVIVDNUYFGPLS-SSDOTTSWSA-N 0 0 198.172 1.194 10 30 ADEERN Cc1ccncc1NC1=NCCS1 70959004 343544951 /nfs/dbraw/zinc/54/49/51/343544951.db2.gz VYUOYPASLWSUNH-UHFFFAOYSA-N 0 0 193.275 1.714 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCCOC1 71012933 343548484 /nfs/dbraw/zinc/54/84/84/343548484.db2.gz WWFBKPXWIRMRSY-BDAKNGLRSA-N 0 0 168.240 1.057 10 30 ADEERN C[C@H](C#N)[C@H](C)C#N 75517706 343576824 /nfs/dbraw/zinc/57/68/24/343576824.db2.gz UJEJQKVERRRQQD-PHDIDXHHSA-N 0 0 108.144 1.306 10 30 ADEERN CCCC(=O)/C(=C\OCC)C(C)=O 72417030 343570376 /nfs/dbraw/zinc/57/03/76/343570376.db2.gz QOLMHYDARPBYLL-CLFYSBASSA-N 0 0 184.235 1.865 10 30 ADEERN C[C@H]1CCc2c(c[nH]c(=O)c2C#N)C1 72416851 343570394 /nfs/dbraw/zinc/57/03/94/343570394.db2.gz WHHJIXVPAPXJIF-ZETCQYMHSA-N 0 0 188.230 1.371 10 30 ADEERN C[C@H]1CCc2c[nH]c(=O)c(C#N)c2C1 72416527 343570414 /nfs/dbraw/zinc/57/04/14/343570414.db2.gz GLMAKDXQQJIKIC-ZETCQYMHSA-N 0 0 188.230 1.371 10 30 ADEERN CCOC(=O)C[C@H](C)CC=O 78372347 343582383 /nfs/dbraw/zinc/58/23/83/343582383.db2.gz XVAVKOSXRMHAEP-SSDOTTSWSA-N 0 0 158.197 1.165 10 30 ADEERN O=C[C@@H]1COCc2ccccc21 79598330 343589091 /nfs/dbraw/zinc/58/90/91/343589091.db2.gz LGRNTDGHFKCLDL-SECBINFHSA-N 0 0 162.188 1.499 10 30 in-vitro ADEERN O=C1C=CC(=O)C(C2CCCC2)=C1 79566871 343589232 /nfs/dbraw/zinc/58/92/32/343589232.db2.gz PJCSMJIVMXDABQ-UHFFFAOYSA-N 0 0 176.215 1.811 10 30 ADEERN CC(C)[C@H](C)CNC(=O)C(C)(C)C#N 81062817 343592382 /nfs/dbraw/zinc/59/23/82/343592382.db2.gz PZJPXQZISDSTSU-SECBINFHSA-N 0 0 196.294 1.944 10 30 ADEERN CC[C@H](C#N)C(=O)NC[C@@H](C)C(C)C 81062883 343592383 /nfs/dbraw/zinc/59/23/83/343592383.db2.gz WQYCILFLQDZDPS-NXEZZACHSA-N 0 0 196.294 1.944 10 30 ADEERN CCOCCN(CC)[C@@H](C)C#N 82537149 343605990 /nfs/dbraw/zinc/60/59/90/343605990.db2.gz AZYZGOHKBLXOEB-VIFPVBQESA-N 0 0 170.256 1.257 10 30 ADEERN CCOC(=O)Nc1ncccc1C#N 82276723 343598069 /nfs/dbraw/zinc/59/80/69/343598069.db2.gz KTKDMDFBINEPSX-UHFFFAOYSA-N 0 0 191.190 1.522 10 30 ADEERN C[C@@H](C#N)C(=O)N1C[C@H](C)CC[C@@H]1C 84050199 343630106 /nfs/dbraw/zinc/63/01/06/343630106.db2.gz KJFIZSJIKCSGQX-UTLUCORTSA-N 0 0 194.278 1.793 10 30 ADEERN C=CCCSC[C@H](C)CO 85139570 343640336 /nfs/dbraw/zinc/64/03/36/343640336.db2.gz HBDAJSWKCHLGPA-MRVPVSSYSA-N 0 0 160.282 1.924 10 30 ADEERN N#CC1([C@@]2(O)CCCOC2)CCC1 85893904 343647792 /nfs/dbraw/zinc/64/77/92/343647792.db2.gz TYPDYOLYNMLJOT-SNVBAGLBSA-N 0 0 181.235 1.222 10 30 ADEERN C#CCCC(=O)C(OCC)OCC 86452778 343652021 /nfs/dbraw/zinc/65/20/21/343652021.db2.gz TXGUIZNHHIUHKM-UHFFFAOYSA-N 0 0 184.235 1.368 10 30 ADEERN N#Cc1nccn1CC1CC1 87343032 343659883 /nfs/dbraw/zinc/65/98/83/343659883.db2.gz ORCOBLNWMYEPQS-UHFFFAOYSA-N 0 0 147.181 1.165 10 30 ADEERN Cc1ncoc1CS 95089690 343680578 /nfs/dbraw/zinc/68/05/78/343680578.db2.gz RCSGNPHGXWISSN-UHFFFAOYSA-N 0 0 129.184 1.413 10 30 ADEERN Cc1cccc2[nH]nc(CC#N)c12 89195798 343672342 /nfs/dbraw/zinc/67/23/42/343672342.db2.gz LHWORGRWMKXBBM-UHFFFAOYSA-N 0 0 171.203 1.937 10 30 ADEERN Cc1ncn2ccnc(CC#N)c12 89195447 343672351 /nfs/dbraw/zinc/67/23/51/343672351.db2.gz OCCBMSLYRLGSKU-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1ccc2c(CC#N)n[nH]c2c1 89195951 343672354 /nfs/dbraw/zinc/67/23/54/343672354.db2.gz JYTKMKWZTVKDOJ-UHFFFAOYSA-N 0 0 171.203 1.937 10 30 ADEERN Cc1cn2cncc2c(CC#N)n1 89195437 343672358 /nfs/dbraw/zinc/67/23/58/343672358.db2.gz LBPKKRYYDKFUCP-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1ccc2[nH]nc(CC#N)c2c1 89195878 343672360 /nfs/dbraw/zinc/67/23/60/343672360.db2.gz HMKZTFKGQDTRBL-UHFFFAOYSA-N 0 0 171.203 1.937 10 30 ADEERN CCCCOS(=O)(=O)C1(C)CC1 90447922 343675753 /nfs/dbraw/zinc/67/57/53/343675753.db2.gz BOQYDQSIUHEEHG-UHFFFAOYSA-N 0 0 192.280 1.685 10 30 ADEERN C=C(C(=O)OCC)[C@H](O)CC(C)C 90461914 343675784 /nfs/dbraw/zinc/67/57/84/343675784.db2.gz UTSHPRHFOZZPRD-SECBINFHSA-N 0 0 186.251 1.513 10 30 ADEERN C=CC[P@](=O)(OCC)N(C)C 90475201 343675803 /nfs/dbraw/zinc/67/58/03/343675803.db2.gz GKIKZHBPRCKBFQ-NSHDSACASA-N 0 0 177.184 1.964 10 30 ADEERN COc1cnc(C#N)c(F)c1 95628551 343684404 /nfs/dbraw/zinc/68/44/04/343684404.db2.gz QDHJPLARVISCJF-UHFFFAOYSA-N 0 0 152.128 1.101 10 30 ADEERN Cc1c(F)cccc1[C@@H](N)C#N 95682708 343685518 /nfs/dbraw/zinc/68/55/18/343685518.db2.gz ZTDQITPVDUPQJC-VIFPVBQESA-N 0 0 164.183 1.658 10 30 ADEERN N#Cc1cc2c(F)c[nH]c2cn1 96320894 343696490 /nfs/dbraw/zinc/69/64/90/343696490.db2.gz FSIZDHJQXBVBQJ-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN CCCC[C@H]1CN[C@@H](CC#N)C[NH2+]1 96330697 343696920 /nfs/dbraw/zinc/69/69/20/343696920.db2.gz LORCECZSZZLSHT-UWVGGRQHSA-N 0 0 181.283 1.020 10 30 ADEERN CCCC[C@H]1CN[C@H](CC#N)C[NH2+]1 96330695 343696923 /nfs/dbraw/zinc/69/69/23/343696923.db2.gz LORCECZSZZLSHT-VHSXEESVSA-N 0 0 181.283 1.020 10 30 ADEERN COc1cc2[nH]cc(C#N)c2cn1 95919803 343689624 /nfs/dbraw/zinc/68/96/24/343689624.db2.gz RHDFVAUBAHYIIA-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN COc1ccc2[nH]cc(C#N)c2n1 95919816 343689628 /nfs/dbraw/zinc/68/96/28/343689628.db2.gz QKUZSJMUXFYBOV-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN COc1ccnc2[nH]cc(C#N)c12 95919820 343689707 /nfs/dbraw/zinc/68/97/07/343689707.db2.gz AVKDVQOIYFVKDA-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN N#Cc1ccc(O)c2c1CCC2 98183809 343707260 /nfs/dbraw/zinc/70/72/60/343707260.db2.gz AYTGPQYALDFTSI-UHFFFAOYSA-N 0 0 159.188 1.753 10 30 ADEERN CN(C)/C=[NH+]/c1ccccc1C(=O)[O-] 100041942 343709614 /nfs/dbraw/zinc/70/96/14/343709614.db2.gz MOHBFAUFWMGFIP-YRNVUSSQSA-N 0 0 192.218 1.606 10 30 ADEERN C=C[C@H](NN)C1CCCCC1 97501750 343702063 /nfs/dbraw/zinc/70/20/63/343702063.db2.gz HFXVFVXBPHKAAR-VIFPVBQESA-N 0 0 154.257 1.585 10 30 ADEERN C=C[C@H](NN)c1cc(C)cc(F)c1 97615180 343702587 /nfs/dbraw/zinc/70/25/87/343702587.db2.gz FNMBLNHBMLBKKP-JTQLQIEISA-N 0 0 180.226 1.825 10 30 ADEERN C=C[C@H](NN)c1ccc(C)cc1C 97752828 343703553 /nfs/dbraw/zinc/70/35/53/343703553.db2.gz FGXJEUHKPASUGO-NSHDSACASA-N 0 0 176.263 1.994 10 30 ADEERN CCCCC#C[C@@H](O)CC 102079890 343725282 /nfs/dbraw/zinc/72/52/82/343725282.db2.gz AKAXZYAXOMPQRG-VIFPVBQESA-N 0 0 140.226 1.951 10 30 ADEERN CCC(O)=CC(=O)c1ccccn1 101794919 343725305 /nfs/dbraw/zinc/72/53/05/343725305.db2.gz LEBGYKSLKZXFCQ-YFHOEESVSA-N 0 0 177.203 1.960 10 30 ADEERN C#Cc1ccc(OC(C)C)cn1 113410581 343758658 /nfs/dbraw/zinc/75/86/58/343758658.db2.gz DCJZZOAIQFMABF-UHFFFAOYSA-N 0 0 161.204 1.850 10 30 ADEERN Oc1cccc(OC[C@@H]2CO2)c1 115005296 343765464 /nfs/dbraw/zinc/76/54/64/343765464.db2.gz ZQUWQGHAAIMMFF-SECBINFHSA-N 0 0 166.176 1.170 10 30 ADEERN CNC(C)=CC(=O)c1ccccc1 111331813 343754191 /nfs/dbraw/zinc/75/41/91/343754191.db2.gz AYAHPVFYLSWGGO-CMDGGOBGSA-N 0 0 175.231 1.993 10 30 ADEERN CO/N=C/c1ccc(O)cc1 111352366 343754217 /nfs/dbraw/zinc/75/42/17/343754217.db2.gz DAJIRPMNQQGGJN-RMKNXTFCSA-N 0 0 151.165 1.373 10 30 ADEERN CC(=O)/C=C/c1ccc(CO)cc1 117498153 343772931 /nfs/dbraw/zinc/77/29/31/343772931.db2.gz WYGLACIOVBFUPQ-NSCUHMNNSA-N 0 0 176.215 1.781 10 30 ADEERN CC(C)Oc1ccc(C#N)nc1 122475778 343780045 /nfs/dbraw/zinc/78/00/45/343780045.db2.gz XWENIMFFLBIXKK-UHFFFAOYSA-N 0 0 162.192 1.740 10 30 ADEERN N#Cc1c(N)c(F)cc(F)c1F 126860870 343798620 /nfs/dbraw/zinc/79/86/20/343798620.db2.gz WQSXFYAQRZDEOP-UHFFFAOYSA-N 0 0 172.109 1.558 10 30 ADEERN C#C[C@](C)(O)c1c(F)cccc1OC 126936129 343800907 /nfs/dbraw/zinc/80/09/07/343800907.db2.gz GAZAUQRXUNYKND-NSHDSACASA-N 0 0 194.205 1.675 10 30 ADEERN Cn1cc(C#N)c(N2CCCCC2)n1 127148927 343805695 /nfs/dbraw/zinc/80/56/95/343805695.db2.gz VDIVJKCUUSJVKB-UHFFFAOYSA-N 0 0 190.250 1.282 10 30 ADEERN C#CC[C@@H](CC)Nc1nccc(C)n1 127220808 343807302 /nfs/dbraw/zinc/80/73/02/343807302.db2.gz WDJNZSZXNNUHQH-SNVBAGLBSA-N 0 0 189.262 1.999 10 30 ADEERN C#CC[C@H](CC)Nc1cncc(N)n1 127225389 343807845 /nfs/dbraw/zinc/80/78/45/343807845.db2.gz DJICXVCQKSCFAY-QMMMGPOBSA-N 0 0 190.250 1.273 10 30 ADEERN C#CC[C@@H](C)Nc1nc(C)cc(C)n1 127307928 343809729 /nfs/dbraw/zinc/80/97/29/343809729.db2.gz XQJCSJFKKWECBW-MRVPVSSYSA-N 0 0 189.262 1.917 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCCC[C@@]1(C)C(=O)[O-] 127623221 343815916 /nfs/dbraw/zinc/81/59/16/343815916.db2.gz QPCCJWDLCUUJJV-ONGXEEELSA-N 0 0 197.278 1.890 10 30 ADEERN C#CC[C@H](C)NC(=O)c1ccncc1 127688565 343816949 /nfs/dbraw/zinc/81/69/49/343816949.db2.gz XQURYEDDECQSKC-VIFPVBQESA-N 0 0 188.230 1.223 10 30 ADEERN C#CC[C@H](N)c1nc(C2CCC2)no1 127767566 343818180 /nfs/dbraw/zinc/81/81/80/343818180.db2.gz MHIHWRQQFFRDCN-QMMMGPOBSA-N 0 0 191.234 1.360 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@@H]1CC=CCC1 127779612 343819273 /nfs/dbraw/zinc/81/92/73/343819273.db2.gz UWIPDRAAELWUSF-GHMZBOCLSA-N 0 0 191.274 1.871 10 30 ADEERN C#CCCNC(=O)[C@@]1(C)CCCS1 127341938 343810276 /nfs/dbraw/zinc/81/02/76/343810276.db2.gz JYAOZZGJULSJMY-SNVBAGLBSA-N 0 0 197.303 1.412 10 30 ADEERN C#CCCNC(=O)[C@]1(C)CCCS1 127342151 343810306 /nfs/dbraw/zinc/81/03/06/343810306.db2.gz JYAOZZGJULSJMY-JTQLQIEISA-N 0 0 197.303 1.412 10 30 ADEERN C#CC[C@@H](C)Nc1ncccn1 127335360 343810552 /nfs/dbraw/zinc/81/05/52/343810552.db2.gz FJRKTYJKYJSFPN-MRVPVSSYSA-N 0 0 161.208 1.300 10 30 ADEERN C#CC[C@H](C)Nc1cc(C)ncn1 127332756 343810614 /nfs/dbraw/zinc/81/06/14/343810614.db2.gz AWASWSZIHFMUNP-QMMMGPOBSA-N 0 0 175.235 1.609 10 30 ADEERN C[C@H](CC#N)Sc1ncnn1C 127912348 343821077 /nfs/dbraw/zinc/82/10/77/343821077.db2.gz SAOMNNKXOSTXJP-ZCFIWIBFSA-N 0 0 182.252 1.209 10 30 ADEERN C#CCC(=O)C[C@@H]1CCCCO1 128027215 343823796 /nfs/dbraw/zinc/82/37/96/343823796.db2.gz RDPQJICNIWOWNE-JTQLQIEISA-N 0 0 166.220 1.538 10 30 ADEERN CCCNc1cc(C#N)ccc1N 128080860 343824317 /nfs/dbraw/zinc/82/43/17/343824317.db2.gz BXAAOMAKKFPYNZ-UHFFFAOYSA-N 0 0 175.235 1.962 10 30 ADEERN N#Cc1ccc(N)c(NCC2CC2)c1 128079632 343824321 /nfs/dbraw/zinc/82/43/21/343824321.db2.gz ZEJAJZMXJWBKJR-UHFFFAOYSA-N 0 0 187.246 1.962 10 30 ADEERN Cc1nn(C)cc1[C@H](C#N)NC(C)C 128105537 343824805 /nfs/dbraw/zinc/82/48/05/343824805.db2.gz AOOKTURNVHDNHD-JTQLQIEISA-N 0 0 192.266 1.291 10 30 ADEERN Cn1cc([C@@H](N)C#N)c(C(C)(C)C)n1 128100480 343824825 /nfs/dbraw/zinc/82/48/25/343824825.db2.gz UUDLYEMFZILFOS-QMMMGPOBSA-N 0 0 192.266 1.241 10 30 ADEERN C#CCC(=O)CC=C 128201185 343826464 /nfs/dbraw/zinc/82/64/64/343826464.db2.gz JKISLLUEBAYLSU-UHFFFAOYSA-N 0 0 108.140 1.155 10 30 ADEERN C#CC[C@H](O)[C@@H]1COc2ccccc21 128861540 343838581 /nfs/dbraw/zinc/83/85/81/343838581.db2.gz VBDLVCCKCSOSOB-MNOVXSKESA-N 0 0 188.226 1.547 10 30 ADEERN C=CC[C@@H](O)CC#CC 128309585 343828919 /nfs/dbraw/zinc/82/89/19/343828919.db2.gz BQDWISQKMVHRGN-MRVPVSSYSA-N 0 0 124.183 1.337 10 30 ADEERN Cc1nn(C)cc1C(=O)[C@H](C)CC#N 128359986 343829350 /nfs/dbraw/zinc/82/93/50/343829350.db2.gz HNQAGZHSYGWMMJ-SSDOTTSWSA-N 0 0 191.234 1.461 10 30 ADEERN CC1(C)CC[C@H](NCC#N)C1 129000178 343842552 /nfs/dbraw/zinc/84/25/52/343842552.db2.gz VWSBKYNIRQKBKX-QMMMGPOBSA-N 0 0 152.241 1.678 10 30 ADEERN CSC(=N[C@@H]1CC[C@@H](C)C1)NC#N 129201825 343845669 /nfs/dbraw/zinc/84/56/69/343845669.db2.gz JHBWUPQXZCKKCQ-HTQZYQBOSA-N 0 0 197.307 1.965 10 30 ADEERN C[C@@](O)(C=O)C1CCCCCC1 129383881 343849540 /nfs/dbraw/zinc/84/95/40/343849540.db2.gz LVQZLVXJGFBRGH-SNVBAGLBSA-N 0 0 170.252 1.907 10 30 ADEERN Cc1ccc2c(c1)[C@@](N)(C#N)CC2 129374216 343849544 /nfs/dbraw/zinc/84/95/44/343849544.db2.gz HJEBKVPUBOMOHD-NSHDSACASA-N 0 0 172.231 1.619 10 30 ADEERN CC#CC[C@@H](NN)[C@]1(C)CCCS1 129426184 343849967 /nfs/dbraw/zinc/84/99/67/343849967.db2.gz QZAGWVHUSVUJJD-ZJUUUORDSA-N 0 0 198.335 1.517 10 30 ADEERN CCN(C)c1cccnc1C#N 129864103 343858313 /nfs/dbraw/zinc/85/83/13/343858313.db2.gz FTEUKTVWPCJHDW-UHFFFAOYSA-N 0 0 161.208 1.409 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@@]1(C)CCCO1 130034190 343860500 /nfs/dbraw/zinc/86/05/00/343860500.db2.gz RXQCEAJXQMIWCK-GXSJLCMTSA-N 0 0 195.262 1.084 10 30 ADEERN C=CCNc1cccc(OC)c1N 129613353 343853741 /nfs/dbraw/zinc/85/37/41/343853741.db2.gz NKWNKFPKNHPLQD-UHFFFAOYSA-N 0 0 178.235 1.875 10 30 ADEERN CCOCCOc1cccnc1C#N 130099445 343862042 /nfs/dbraw/zinc/86/20/42/343862042.db2.gz HYSHJOAGTCTUMG-UHFFFAOYSA-N 0 0 192.218 1.369 10 30 ADEERN Cc1ccc(N[C@H](C#N)CO)cc1 130180439 343863731 /nfs/dbraw/zinc/86/37/31/343863731.db2.gz QANUTYAOAYUCIR-SNVBAGLBSA-N 0 0 176.219 1.291 10 30 ADEERN Cc1ccccc1N[C@@H](C#N)CO 130185149 343864425 /nfs/dbraw/zinc/86/44/25/343864425.db2.gz ZIUHFNDPRPUDNQ-VIFPVBQESA-N 0 0 176.219 1.291 10 30 ADEERN CON(C)c1cc(C#N)ccc1N 130324494 343867001 /nfs/dbraw/zinc/86/70/01/343867001.db2.gz YSOFIXQCTRLJJL-UHFFFAOYSA-N 0 0 177.207 1.138 10 30 ADEERN C#CCN(C)c1ccc([C@@H](C)O)cc1 130511993 343869663 /nfs/dbraw/zinc/86/96/63/343869663.db2.gz QUAWJCDBKZZEQV-SNVBAGLBSA-N 0 0 189.258 1.809 10 30 ADEERN [N-]=[N+]=Nc1ccn2nccc2n1 130610541 343870884 /nfs/dbraw/zinc/87/08/84/343870884.db2.gz HNJHQUASVXQOQF-UHFFFAOYSA-N 0 0 160.140 1.671 10 30 ADEERN Cc1ccc(C#N)c(OCC(F)F)n1 130628742 343871528 /nfs/dbraw/zinc/87/15/28/343871528.db2.gz YXEPZHKHIDVXKC-UHFFFAOYSA-N 0 0 198.172 1.906 10 30 ADEERN C=C[C@H](C)Nc1cccnn1 130640794 343871679 /nfs/dbraw/zinc/87/16/79/343871679.db2.gz IVJFANZQQCBUQC-ZETCQYMHSA-N 0 0 149.197 1.463 10 30 ADEERN C[C@H]1C[C@@H]1Nc1cccc(C#N)c1N 130977505 343878342 /nfs/dbraw/zinc/87/83/42/343878342.db2.gz VNRNMPXBHBPXPT-XVKPBYJWSA-N 0 0 187.246 1.961 10 30 ADEERN C=CCNc1cccc(C#N)c1N 130979249 343878360 /nfs/dbraw/zinc/87/83/60/343878360.db2.gz FVHASSLSUKRCRB-UHFFFAOYSA-N 0 0 173.219 1.738 10 30 ADEERN N#Cc1ncccc1Nn1cccc1 130989971 343878870 /nfs/dbraw/zinc/87/88/70/343878870.db2.gz TUSMCHLCAUDWKB-UHFFFAOYSA-N 0 0 184.202 1.630 10 30 ADEERN C[S@](=O)Cc1cccc(N)c1C#N 131862643 343889876 /nfs/dbraw/zinc/88/98/76/343889876.db2.gz TZPLFLKRBWFZGF-CYBMUJFWSA-N 0 0 194.259 1.019 10 30 ADEERN CCOc1ccc(OC)c(C#N)c1N 131858510 343889877 /nfs/dbraw/zinc/88/98/77/343889877.db2.gz FKEIKNCYQGIXME-UHFFFAOYSA-N 0 0 192.218 1.548 10 30 ADEERN Cc1ccc2ccc(C#N)c(N)c2n1 131854923 343889882 /nfs/dbraw/zinc/88/98/82/343889882.db2.gz ABKPZFPEZFFLPG-UHFFFAOYSA-N 0 0 183.214 1.997 10 30 ADEERN COc1cc(OC)c(F)c(C#N)c1N 131873843 343890399 /nfs/dbraw/zinc/89/03/99/343890399.db2.gz SQGVEBOOUIVBCO-UHFFFAOYSA-N 0 0 196.181 1.297 10 30 ADEERN COCc1c(Cl)ccc(C#N)c1N 131876548 343890448 /nfs/dbraw/zinc/89/04/48/343890448.db2.gz UJJLUJRNTMXLCE-UHFFFAOYSA-N 0 0 196.637 1.940 10 30 ADEERN COc1c(F)cc(F)c(C#N)c1N 131877347 343890460 /nfs/dbraw/zinc/89/04/60/343890460.db2.gz LREIGWLHUQLDMS-UHFFFAOYSA-N 0 0 184.145 1.427 10 30 ADEERN CN(CC1CC1)c1ccc(C#N)nc1 131891764 343890464 /nfs/dbraw/zinc/89/04/64/343890464.db2.gz XDJURIRLAYXIQS-UHFFFAOYSA-N 0 0 187.246 1.799 10 30 ADEERN N#Cc1ccc2c(c1N)OCCC2 131877583 343890466 /nfs/dbraw/zinc/89/04/66/343890466.db2.gz NKPXJBISNSPXBZ-UHFFFAOYSA-N 0 0 174.203 1.465 10 30 ADEERN COc1ccc(C)c(N)c1C#N 131875533 343890467 /nfs/dbraw/zinc/89/04/67/343890467.db2.gz GWKXYSQDUNSUTK-UHFFFAOYSA-N 0 0 162.192 1.458 10 30 ADEERN C=CC(=O)Nc1ccc(F)cc1C#N 131891754 343890477 /nfs/dbraw/zinc/89/04/77/343890477.db2.gz DEUQIOWAVCSJOD-UHFFFAOYSA-N 0 0 190.177 1.822 10 30 ADEERN C#CC(=O)[C@H](OC)C(C)(C)C 132197882 343895608 /nfs/dbraw/zinc/89/56/08/343895608.db2.gz BZYCYYHXVKXLRX-QMMMGPOBSA-N 0 0 154.209 1.250 10 30 ADEERN C=CCN(C)c1ccc(C#N)nc1 131361690 343884591 /nfs/dbraw/zinc/88/45/91/343884591.db2.gz NJKZEFOMWKBIJB-UHFFFAOYSA-N 0 0 173.219 1.575 10 30 ADEERN C#C[C@H](NC)c1ncccc1F 131441390 343886039 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/nfs/dbraw/zinc/01/83/43/166018343.db2.gz QBHGTUXZLSAMSI-UHFFFAOYSA-N 0 0 146.193 1.151 10 30 ADEERN C#CCC[C@H](CC)[C@H](C)O 82498804 166018369 /nfs/dbraw/zinc/01/83/69/166018369.db2.gz HXYRNGOGNYAKHV-IUCAKERBSA-N 0 0 140.226 1.807 10 30 ADEERN C#CCCOc1cccc(N)c1 38054806 166018371 /nfs/dbraw/zinc/01/83/71/166018371.db2.gz GIJIDRRITPSSFJ-UHFFFAOYSA-N 0 0 161.204 1.671 10 30 ADEERN C#CCCc1ccccc1CO 39120328 166018382 /nfs/dbraw/zinc/01/83/82/166018382.db2.gz PUBWRBDEJCZMHT-UHFFFAOYSA-N 0 0 160.216 1.745 10 30 ADEERN C#CCC[C@@H]1CCC[C@]12CO2 39111480 166018386 /nfs/dbraw/zinc/01/83/86/166018386.db2.gz DKIHAUFTFYCIPD-ZJUUUORDSA-N 0 0 150.221 1.969 10 30 ADEERN C#CCC[C@@H](NC)C(F)(F)F 18684813 166018422 /nfs/dbraw/zinc/01/84/22/166018422.db2.gz ATBFNGLBWJZILY-ZCFIWIBFSA-N 0 0 165.158 1.550 10 30 ADEERN C#CCN(C)Cc1cccn1C 14959106 166018427 /nfs/dbraw/zinc/01/84/27/166018427.db2.gz JMIQTVVTXCRGJS-UHFFFAOYSA-N 0 0 162.236 1.090 10 30 ADEERN C#CCC[C@H](CC)[C@@H](C)O 82498801 166018431 /nfs/dbraw/zinc/01/84/31/166018431.db2.gz HXYRNGOGNYAKHV-BDAKNGLRSA-N 0 0 140.226 1.807 10 30 ADEERN C#CCCSc1cnccn1 34224177 166018450 /nfs/dbraw/zinc/01/84/50/166018450.db2.gz BVSUFGZPBLJAJW-UHFFFAOYSA-N 0 0 164.233 1.592 10 30 ADEERN C#CCCc1occc1C=O 39061699 166018586 /nfs/dbraw/zinc/01/85/86/166018586.db2.gz OFNAJDMDCYTLJL-UHFFFAOYSA-N 0 0 148.161 1.658 10 30 ADEERN C#CCCc1c(C)noc1C 75421469 166018619 /nfs/dbraw/zinc/01/86/19/166018619.db2.gz BQWFSAFMHFEGMP-UHFFFAOYSA-N 0 0 149.193 1.857 10 30 ADEERN C#CCC[C@H]1CCC[C@@]12CO2 39111479 166018666 /nfs/dbraw/zinc/01/86/66/166018666.db2.gz DKIHAUFTFYCIPD-VHSXEESVSA-N 0 0 150.221 1.969 10 30 ADEERN C#CCC[C@H](O)CC=C 38292320 166018669 /nfs/dbraw/zinc/01/86/69/166018669.db2.gz KSWNZTXYXRDYAM-MRVPVSSYSA-N 0 0 124.183 1.337 10 30 ADEERN C#CCN(CC)c1cc(C)no1 39113169 166018717 /nfs/dbraw/zinc/01/87/17/166018717.db2.gz GHSNYPQWSUJFGA-UHFFFAOYSA-N 0 0 164.208 1.443 10 30 ADEERN C#CCCc1ccc2c(c1)OCO2 75421196 166018857 /nfs/dbraw/zinc/01/88/57/166018857.db2.gz MSLCZRUWVZXKGX-UHFFFAOYSA-N 0 0 174.199 1.981 10 30 ADEERN C#CCC[C@@H](O)C(C)C 43657892 166018869 /nfs/dbraw/zinc/01/88/69/166018869.db2.gz IIKFWBUPQULFOE-MRVPVSSYSA-N 0 0 126.199 1.417 10 30 ADEERN C#CCCOc1cccc(CO)c1 20031572 166018919 /nfs/dbraw/zinc/01/89/19/166018919.db2.gz CNYPFQJZMANUKS-UHFFFAOYSA-N 0 0 176.215 1.581 10 30 ADEERN C#CCN(CC(F)(F)F)C(C)C 42779632 166019025 /nfs/dbraw/zinc/01/90/25/166019025.db2.gz BXKUWDVHZNXRDF-UHFFFAOYSA-N 0 0 179.185 1.892 10 30 ADEERN C#CCC[C@H](O)CCC 43657322 166019045 /nfs/dbraw/zinc/01/90/45/166019045.db2.gz RIWDMMJFVMXOQU-MRVPVSSYSA-N 0 0 126.199 1.561 10 30 ADEERN C#CCCc1ccccn1 72231260 166019077 /nfs/dbraw/zinc/01/90/77/166019077.db2.gz NKMPWZALCOYXDR-UHFFFAOYSA-N 0 0 131.178 1.647 10 30 ADEERN C#CCN1C(=O)CCCc2ccccc21 42012027 166019390 /nfs/dbraw/zinc/01/93/90/166019390.db2.gz IYINJFAZBTYLEP-UHFFFAOYSA-N 0 0 199.253 1.989 10 30 ADEERN C#CCN1C(=O)C[C@H]1SC(C)(C)C 104841926 166019590 /nfs/dbraw/zinc/01/95/90/166019590.db2.gz VTKQAMBXOMEVHA-SECBINFHSA-N 0 0 197.303 1.710 10 30 ADEERN C#CCN1C(=O)C[C@](C)(C(C)C)C1=O 41654691 166019692 /nfs/dbraw/zinc/01/96/92/166019692.db2.gz MARVZLIQPUQAJJ-LLVKDONJSA-N 0 0 193.246 1.041 10 30 ADEERN C#CCN(O)c1ccc(C)cc1 34327496 166019791 /nfs/dbraw/zinc/01/97/91/166019791.db2.gz MDWYWCZJMBYKDC-UHFFFAOYSA-N 0 0 161.204 1.824 10 30 ADEERN C#CCN(N)CCc1ccccc1 19168944 166020036 /nfs/dbraw/zinc/02/00/36/166020036.db2.gz YRSPDBZZQRNQQV-UHFFFAOYSA-N 0 0 174.247 1.038 10 30 ADEERN C#CCN1C(=O)C(C)(C)c2ccccc21 48546985 166020128 /nfs/dbraw/zinc/02/01/28/166020128.db2.gz VHRKPZZDIAYODP-UHFFFAOYSA-N 0 0 199.253 1.944 10 30 ADEERN C#CCN1C(=O)c2ccc(C)cc2C1=O 42011842 166020131 /nfs/dbraw/zinc/02/01/31/166020131.db2.gz REPULAUFRCLDKQ-UHFFFAOYSA-N 0 0 199.209 1.224 10 30 ADEERN C#CCN1C(=O)C[C@@](C)(C(C)C)C1=O 41654684 166020149 /nfs/dbraw/zinc/02/01/49/166020149.db2.gz MARVZLIQPUQAJJ-NSHDSACASA-N 0 0 193.246 1.041 10 30 ADEERN C#CCN1C(=O)C[C@@H]1SC(C)(C)C 104841929 166020234 /nfs/dbraw/zinc/02/02/34/166020234.db2.gz VTKQAMBXOMEVHA-VIFPVBQESA-N 0 0 197.303 1.710 10 30 ADEERN C#CCNC(=O)c1cccn1C1CC1 42011799 166021040 /nfs/dbraw/zinc/02/10/40/166021040.db2.gz ZWBQUIWUQUAJAG-UHFFFAOYSA-N 0 0 188.230 1.186 10 30 ADEERN C#CCNC1(C#N)Cc2ccccc2C1 51963115 166021202 /nfs/dbraw/zinc/02/12/02/166021202.db2.gz ASQBJXAAVSGZAY-UHFFFAOYSA-N 0 0 196.253 1.270 10 30 ADEERN C#CCNC(=O)c1cnccc1Cl 88109233 166021636 /nfs/dbraw/zinc/02/16/36/166021636.db2.gz BEYOMMABQIHRHK-UHFFFAOYSA-N 0 0 194.621 1.098 10 30 ADEERN C#CCNC1(C#N)CCCCC1 51962565 166021992 /nfs/dbraw/zinc/02/19/92/166021992.db2.gz YADHQXPXNMYYJK-UHFFFAOYSA-N 0 0 162.236 1.436 10 30 ADEERN C#CCNC1(C#N)CCCCCC1 51962769 166022192 /nfs/dbraw/zinc/02/21/92/166022192.db2.gz SQLNRSBPLCPBOZ-UHFFFAOYSA-N 0 0 176.263 1.826 10 30 ADEERN C#CCNC(=O)c1cccn1CCC 42011791 166022194 /nfs/dbraw/zinc/02/21/94/166022194.db2.gz CHXQMWTYNQSMSQ-UHFFFAOYSA-N 0 0 190.246 1.261 10 30 ADEERN C#CCNC(=O)c1cc(N)c(C)s1 40308633 166022351 /nfs/dbraw/zinc/02/23/51/166022351.db2.gz UEXJTKIQSIEATN-UHFFFAOYSA-N 0 0 194.259 1.002 10 30 ADEERN C#CCNC(=O)c1ccc(C)nc1C 48318840 166022380 /nfs/dbraw/zinc/02/23/80/166022380.db2.gz PUGCVLSGLSXGKY-UHFFFAOYSA-N 0 0 188.230 1.061 10 30 ADEERN C#CCNCC(=C)Br 37680838 166022434 /nfs/dbraw/zinc/02/24/34/166022434.db2.gz CHSMZMODKMPWRK-UHFFFAOYSA-N 0 0 174.041 1.118 10 30 ADEERN C#CC[NH2+]C1(C(=O)[O-])CCC(C)CC1 41730841 166022532 /nfs/dbraw/zinc/02/25/32/166022532.db2.gz HKFKCVFDRBLCLW-UHFFFAOYSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCNC(C#N)(CC)CC 51962966 166022636 /nfs/dbraw/zinc/02/26/36/166022636.db2.gz HXERPLXOJPSWLU-UHFFFAOYSA-N 0 0 150.225 1.292 10 30 ADEERN C#CCNC1(C#N)CCC(C)CC1 51962765 166022661 /nfs/dbraw/zinc/02/26/61/166022661.db2.gz FXEMZWFKHXXCGP-UHFFFAOYSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCNC(=O)c1c[nH]c2ccccc12 35134686 166022815 /nfs/dbraw/zinc/02/28/15/166022815.db2.gz YTDAXJFOTWPZBV-UHFFFAOYSA-N 0 0 198.225 1.531 10 30 ADEERN C#CCNCc1ccc(CC)o1 51721132 166023354 /nfs/dbraw/zinc/02/33/54/166023354.db2.gz QCNIVTSYSSDHFK-UHFFFAOYSA-N 0 0 163.220 1.565 10 30 ADEERN C#CCN[C@@H](C#N)c1ccccc1 49801008 166023358 /nfs/dbraw/zinc/02/33/58/166023358.db2.gz AVKULBXLSFWSJH-NSHDSACASA-N 0 0 170.215 1.474 10 30 ADEERN C#CCN[C@@H](C#N)[C@@H]1CC=CCC1 51962976 166023374 /nfs/dbraw/zinc/02/33/74/166023374.db2.gz BVFYCMMIJRGWHZ-MNOVXSKESA-N 0 0 174.247 1.458 10 30 ADEERN C#CCN[C@@H](C#N)[C@@H](C)CC 51963195 166023376 /nfs/dbraw/zinc/02/33/76/166023376.db2.gz ZTEKQJVSACZWCK-IUCAKERBSA-N 0 0 150.225 1.147 10 30 ADEERN C#CCN[C@@H](C)c1csc(C)n1 36914340 166023448 /nfs/dbraw/zinc/02/34/48/166023448.db2.gz DDCOOHQNRLAJRY-ZETCQYMHSA-N 0 0 180.276 1.735 10 30 ADEERN C#CCNCc1cn2ccccc2n1 20033466 166023465 /nfs/dbraw/zinc/02/34/65/166023465.db2.gz DVBZAAGACCJQQD-UHFFFAOYSA-N 0 0 185.230 1.057 10 30 ADEERN C#CCN[C@@H](C#N)c1ccc(C#N)cc1 51962834 166023589 /nfs/dbraw/zinc/02/35/89/166023589.db2.gz VFFLCBDZBZQGID-LBPRGKRZSA-N 0 0 195.225 1.346 10 30 ADEERN C#CCNCc1nc(C)cs1 50521992 166023642 /nfs/dbraw/zinc/02/36/42/166023642.db2.gz BXZCLNRNUBEESW-UHFFFAOYSA-N 0 0 166.249 1.174 10 30 ADEERN C#CCN[C@@H](C#N)c1ccccc1F 51962988 166023711 /nfs/dbraw/zinc/02/37/11/166023711.db2.gz JSBPOGMCBPWTEB-NSHDSACASA-N 0 0 188.205 1.613 10 30 ADEERN C#CCN[C@@H](C#N)C1CCCCC1 51962664 166023759 /nfs/dbraw/zinc/02/37/59/166023759.db2.gz UJZZZUVNOASEET-NSHDSACASA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@@H](C#N)c1cccc(F)c1 51962581 166023771 /nfs/dbraw/zinc/02/37/71/166023771.db2.gz INPLGXZEDPVDEW-NSHDSACASA-N 0 0 188.205 1.613 10 30 ADEERN C#CCN[C@@H](C#N)c1ccsc1 51962597 166023785 /nfs/dbraw/zinc/02/37/85/166023785.db2.gz VKLVGCLSSULLGP-VIFPVBQESA-N 0 0 176.244 1.536 10 30 ADEERN CCc1nnc(C)cc1C#N 132619433 343901921 /nfs/dbraw/zinc/90/19/21/343901921.db2.gz CAZCMKGDNFIBOG-UHFFFAOYSA-N 0 0 147.181 1.219 10 30 ADEERN C#CCNCc1cnc2ccccc2n1 37184860 166023933 /nfs/dbraw/zinc/02/39/33/166023933.db2.gz AYTYKSYRSZZKET-UHFFFAOYSA-N 0 0 197.241 1.353 10 30 ADEERN C#CCN[C@@H](C#N)c1ccc(C)s1 51963216 166023960 /nfs/dbraw/zinc/02/39/60/166023960.db2.gz JKVPMXVVAIEVOG-VIFPVBQESA-N 0 0 190.271 1.844 10 30 ADEERN C#CCNCc1ccccc1[N+](=O)[O-] 20033315 166023975 /nfs/dbraw/zinc/02/39/75/166023975.db2.gz IBVZQKMXZCXCGU-UHFFFAOYSA-N 0 0 190.202 1.318 10 30 ADEERN C#CCNCc1nc(C)c(C)o1 37909156 166024022 /nfs/dbraw/zinc/02/40/22/166024022.db2.gz CCJHLAIWWBPUEM-UHFFFAOYSA-N 0 0 164.208 1.014 10 30 ADEERN C#CCN[C@@H](C#N)Cc1ccccc1 51962706 166024101 /nfs/dbraw/zinc/02/41/01/166024101.db2.gz URGMPFRDGROVHG-GFCCVEGCSA-N 0 0 184.242 1.344 10 30 ADEERN C#CCNCc1csc(C)n1 20252780 166024108 /nfs/dbraw/zinc/02/41/08/166024108.db2.gz ZWRYGGQOBMMYFE-UHFFFAOYSA-N 0 0 166.249 1.174 10 30 ADEERN C#CCN[C@@H](C#N)C1CCCC1 51963161 166024155 /nfs/dbraw/zinc/02/41/55/166024155.db2.gz TZOQKUPNVIQXBQ-JTQLQIEISA-N 0 0 162.236 1.292 10 30 ADEERN C#CCNCc1cc(C#N)ccc1F 20033336 166024156 /nfs/dbraw/zinc/02/41/56/166024156.db2.gz MGFQLXMYRAROSN-UHFFFAOYSA-N 0 0 188.205 1.420 10 30 ADEERN C#CCNCc1cccc(F)c1F 35054740 166024179 /nfs/dbraw/zinc/02/41/79/166024179.db2.gz ZAJGWFSVKJOXBW-UHFFFAOYSA-N 0 0 181.185 1.688 10 30 ADEERN C#CCNCc1cc(F)ccc1F 37228219 166024181 /nfs/dbraw/zinc/02/41/81/166024181.db2.gz KTXVOCPFYLCWQB-UHFFFAOYSA-N 0 0 181.185 1.688 10 30 ADEERN C#CCNCc1ccccc1C#N 20033327 166024183 /nfs/dbraw/zinc/02/41/83/166024183.db2.gz GOMCVHLPZICNNC-UHFFFAOYSA-N 0 0 170.215 1.281 10 30 ADEERN C#CC[NH2+][C@@H](C(=O)[O-])C1CCCCC1 51963505 166024195 /nfs/dbraw/zinc/02/41/95/166024195.db2.gz IUZBZPINYHGHQM-SNVBAGLBSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCN[C@@H](C#N)c1ccccc1C 51962825 166024204 /nfs/dbraw/zinc/02/42/04/166024204.db2.gz WKJFFBQYPZMBPU-LBPRGKRZSA-N 0 0 184.242 1.783 10 30 ADEERN C#CCNCc1nccn1C(F)F 36804877 166024219 /nfs/dbraw/zinc/02/42/19/166024219.db2.gz AWDTZLWYVBUUII-UHFFFAOYSA-N 0 0 185.177 1.001 10 30 ADEERN C#CCN[C@@H](C#N)c1cccc(C)c1 51962593 166024236 /nfs/dbraw/zinc/02/42/36/166024236.db2.gz IUDHMWRPWJVIHB-LBPRGKRZSA-N 0 0 184.242 1.783 10 30 ADEERN C#CCN[C@@H](C#N)c1ccc(O)cc1 51962895 166024266 /nfs/dbraw/zinc/02/42/66/166024266.db2.gz HEXGKXTVEYBMKN-NSHDSACASA-N 0 0 186.214 1.180 10 30 ADEERN C#CCN[C@@H](C#N)c1cccs1 51962939 166024303 /nfs/dbraw/zinc/02/43/03/166024303.db2.gz YJQNAUMXGCFSHB-QMMMGPOBSA-N 0 0 176.244 1.536 10 30 ADEERN C#CC[NH2+][C@@H](C(=O)[O-])[C@H]1CC=CCC1 51963399 166024453 /nfs/dbraw/zinc/02/44/53/166024453.db2.gz WNYMQEYAMSFKEO-VHSXEESVSA-N 0 0 193.246 1.019 10 30 ADEERN C#CCN[C@@H](C#N)[C@H](C)CC 51963193 166024471 /nfs/dbraw/zinc/02/44/71/166024471.db2.gz ZTEKQJVSACZWCK-BDAKNGLRSA-N 0 0 150.225 1.147 10 30 ADEERN C#CCN[C@@H](C#N)CC(C)C 51962914 166024501 /nfs/dbraw/zinc/02/45/01/166024501.db2.gz ITBPGYYIZLOWLU-SECBINFHSA-N 0 0 150.225 1.147 10 30 ADEERN C#CCNCc1ccc(C#N)cc1F 20033331 166024520 /nfs/dbraw/zinc/02/45/20/166024520.db2.gz PFMSAXBBSFTSMK-UHFFFAOYSA-N 0 0 188.205 1.420 10 30 ADEERN C#CCNCc1csc([N+](=O)[O-])c1 37472303 166024526 /nfs/dbraw/zinc/02/45/26/166024526.db2.gz IPXMTBLPRZHCGZ-UHFFFAOYSA-N 0 0 196.231 1.379 10 30 ADEERN C#CCN[C@@H](C#N)c1cccc(C#N)c1 51962752 166024601 /nfs/dbraw/zinc/02/46/01/166024601.db2.gz ASEPOWAZMFPPKC-LBPRGKRZSA-N 0 0 195.225 1.346 10 30 ADEERN C#CCN[C@@H](CC#N)c1ccccc1 55014789 166024729 /nfs/dbraw/zinc/02/47/29/166024729.db2.gz REVWFLURBOPYDS-LBPRGKRZSA-N 0 0 184.242 1.864 10 30 ADEERN C#CCN[C@@H](C#N)[C@H]1CC=CCC1 51962971 166024801 /nfs/dbraw/zinc/02/48/01/166024801.db2.gz BVFYCMMIJRGWHZ-QWRGUYRKSA-N 0 0 174.247 1.458 10 30 ADEERN C#CCNCc1ccc(Cl)o1 37487131 166024895 /nfs/dbraw/zinc/02/48/95/166024895.db2.gz BJIFLPYAGXURKK-UHFFFAOYSA-N 0 0 169.611 1.656 10 30 ADEERN C#CCN[C@@H](C#N)CCCCC 51962550 166025061 /nfs/dbraw/zinc/02/50/61/166025061.db2.gz RKHRIRCKRHYKIN-SNVBAGLBSA-N 0 0 164.252 1.682 10 30 ADEERN C#CCN[C@@H](C#N)CC(C)(C)C 61840249 166025095 /nfs/dbraw/zinc/02/50/95/166025095.db2.gz JKFMIZNXGHWOPF-SECBINFHSA-N 0 0 164.252 1.538 10 30 ADEERN C#CC[NH2+][C@@H](C)c1ccc(F)cc1[O-] 62744674 166025101 /nfs/dbraw/zinc/02/51/01/166025101.db2.gz QHRSDWFUNORIGO-QMMMGPOBSA-N 0 0 193.221 1.815 10 30 ADEERN C#CCN[C@@H](C#N)C(CC)CC 51962639 166025162 /nfs/dbraw/zinc/02/51/62/166025162.db2.gz PEIXHMOEFZQEOT-JTQLQIEISA-N 0 0 164.252 1.538 10 30 ADEERN C#CCNCc1ccc(F)cc1F 19875347 166025231 /nfs/dbraw/zinc/02/52/31/166025231.db2.gz SATFDXYCWGWBTH-UHFFFAOYSA-N 0 0 181.185 1.688 10 30 ADEERN C#CCN[C@@H](C#N)c1cccc(O)c1 51962890 166025243 /nfs/dbraw/zinc/02/52/43/166025243.db2.gz HACZAZQWMWOIKZ-NSHDSACASA-N 0 0 186.214 1.180 10 30 ADEERN C#CC[NH2+][C@@H](C(=O)[O-])[C@@H]1CC=CCC1 51963403 166025376 /nfs/dbraw/zinc/02/53/76/166025376.db2.gz WNYMQEYAMSFKEO-NXEZZACHSA-N 0 0 193.246 1.019 10 30 ADEERN C#CCNCc1ccc(C)o1 19875406 166025576 /nfs/dbraw/zinc/02/55/76/166025576.db2.gz YIVVEEMLVCFMAW-UHFFFAOYSA-N 0 0 149.193 1.311 10 30 ADEERN C#CCNCc1c(F)cccc1F 19875368 166025587 /nfs/dbraw/zinc/02/55/87/166025587.db2.gz HKLMLMDDYPIWRJ-UHFFFAOYSA-N 0 0 181.185 1.688 10 30 ADEERN C#CCN[C@@](C)(C#N)CCC 51962997 166025945 /nfs/dbraw/zinc/02/59/45/166025945.db2.gz RKRCFDFVNMLGMG-SECBINFHSA-N 0 0 150.225 1.292 10 30 ADEERN C#CCN[C@H](C#N)c1cccs1 51962940 166025947 /nfs/dbraw/zinc/02/59/47/166025947.db2.gz YJQNAUMXGCFSHB-MRVPVSSYSA-N 0 0 176.244 1.536 10 30 ADEERN C#CCN[C@H](C#N)c1cccc(C#N)c1 51962754 166025961 /nfs/dbraw/zinc/02/59/61/166025961.db2.gz ASEPOWAZMFPPKC-GFCCVEGCSA-N 0 0 195.225 1.346 10 30 ADEERN C#CCN[C@H](C#N)CC(C)C 51962912 166025989 /nfs/dbraw/zinc/02/59/89/166025989.db2.gz ITBPGYYIZLOWLU-VIFPVBQESA-N 0 0 150.225 1.147 10 30 ADEERN C#CCN[C@H](C#N)c1cccc(C)c1 51962592 166026026 /nfs/dbraw/zinc/02/60/26/166026026.db2.gz IUDHMWRPWJVIHB-GFCCVEGCSA-N 0 0 184.242 1.783 10 30 ADEERN C#CCN[C@H](C#N)[C@@H]1CC=CCC1 51962978 166026027 /nfs/dbraw/zinc/02/60/27/166026027.db2.gz BVFYCMMIJRGWHZ-GHMZBOCLSA-N 0 0 174.247 1.458 10 30 ADEERN C#CCN[C@H]1c2ccccc2C[C@@H]1F 84619999 166026032 /nfs/dbraw/zinc/02/60/32/166026032.db2.gz NYDFHNRLRLOAGB-RYUDHWBXSA-N 0 0 189.233 1.845 10 30 ADEERN C#CC[NH2+][C@]1(C(=O)[O-])CCCC[C@H]1C 41730581 166026036 /nfs/dbraw/zinc/02/60/36/166026036.db2.gz GBSNBQQOWWEMQN-MWLCHTKSSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCN[C@H](C#N)[C@@H](C)CC 51963191 166026064 /nfs/dbraw/zinc/02/60/64/166026064.db2.gz ZTEKQJVSACZWCK-DTWKUNHWSA-N 0 0 150.225 1.147 10 30 ADEERN C#CCN[C@@H]1CCCC[C@H]1C#N 54822713 166026120 /nfs/dbraw/zinc/02/61/20/166026120.db2.gz DUJRUAMKSIUEHP-VHSXEESVSA-N 0 0 162.236 1.292 10 30 ADEERN C#CCN[C@H](C#N)c1ccc(O)cc1 51962896 166026139 /nfs/dbraw/zinc/02/61/39/166026139.db2.gz HEXGKXTVEYBMKN-LLVKDONJSA-N 0 0 186.214 1.180 10 30 ADEERN C#CCN[C@H](C#N)c1ccc(C#N)cc1 51962835 166026154 /nfs/dbraw/zinc/02/61/54/166026154.db2.gz VFFLCBDZBZQGID-GFCCVEGCSA-N 0 0 195.225 1.346 10 30 ADEERN C#CCN[C@H](C#N)C(CC)CC 51962637 166026265 /nfs/dbraw/zinc/02/62/65/166026265.db2.gz PEIXHMOEFZQEOT-SNVBAGLBSA-N 0 0 164.252 1.538 10 30 ADEERN C#CCN[C@]1(C#N)CCc2ccccc21 51962827 166026313 /nfs/dbraw/zinc/02/63/13/166026313.db2.gz LDHQZQGSRMKROD-ZDUSSCGKSA-N 0 0 196.253 1.574 10 30 ADEERN C#CCNc1cc(C)ccn1 50522647 166026317 /nfs/dbraw/zinc/02/63/17/166026317.db2.gz RWWZCAIYKOJIJC-UHFFFAOYSA-N 0 0 146.193 1.435 10 30 ADEERN C#CCN[C@@](C)(C(=O)OCC)C(C)C 52883943 166026338 /nfs/dbraw/zinc/02/63/38/166026338.db2.gz REDSRGPGMYATIZ-LLVKDONJSA-N 0 0 197.278 1.187 10 30 ADEERN C#CCN[C@](C)(C(=O)OCC)C(C)C 52883944 166026360 /nfs/dbraw/zinc/02/63/60/166026360.db2.gz REDSRGPGMYATIZ-NSHDSACASA-N 0 0 197.278 1.187 10 30 ADEERN C#CCN[C@]1(C#N)CCC[C@H](C)C1 51962654 166026406 /nfs/dbraw/zinc/02/64/06/166026406.db2.gz SMRPCPNDKAOBLP-WDEREUQCSA-N 0 0 176.263 1.682 10 30 ADEERN C#CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H](C)C1 41730632 166026466 /nfs/dbraw/zinc/02/64/66/166026466.db2.gz QQWRKISLPVANOI-ONGXEEELSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCN[C@H](C#N)c1ccc(C)s1 51963214 166026527 /nfs/dbraw/zinc/02/65/27/166026527.db2.gz JKVPMXVVAIEVOG-SECBINFHSA-N 0 0 190.271 1.844 10 30 ADEERN C#CCN[C@@](C)(C#N)[C@H](C)CC 51962531 166026545 /nfs/dbraw/zinc/02/65/45/166026545.db2.gz BHUYROVQVLCMGT-ZJUUUORDSA-N 0 0 164.252 1.538 10 30 ADEERN C#CCNc1cc(F)cc([N+](=O)[O-])c1 50522621 166026547 /nfs/dbraw/zinc/02/65/47/166026547.db2.gz WOYCVYNJDVYWPZ-UHFFFAOYSA-N 0 0 194.165 1.779 10 30 ADEERN C#CCN[C@H](C#N)[C@H]1CC=CCC1 51962974 166026578 /nfs/dbraw/zinc/02/65/78/166026578.db2.gz BVFYCMMIJRGWHZ-WDEREUQCSA-N 0 0 174.247 1.458 10 30 ADEERN C#CC[NH2+][C@]1(C(=O)[O-])CCC[C@H](C)C1 41730624 166026645 /nfs/dbraw/zinc/02/66/45/166026645.db2.gz QQWRKISLPVANOI-GXSJLCMTSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCN[C@@]1(C#N)CCCC[C@H]1C 51962628 166026652 /nfs/dbraw/zinc/02/66/52/166026652.db2.gz SHCNDDNVFXNDJL-GHMZBOCLSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@](C)(C#N)C(C)C 51962604 166026698 /nfs/dbraw/zinc/02/66/98/166026698.db2.gz MERQSURSPYRHOW-SECBINFHSA-N 0 0 150.225 1.147 10 30 ADEERN C#CC[NH2+][C@@]1(C(=O)[O-])CCC[C@@H](C)C1 41730628 166026724 /nfs/dbraw/zinc/02/67/24/166026724.db2.gz QQWRKISLPVANOI-KOLCDFICSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCN[C@@](C)(C#N)C1CCCC1 54081953 166026765 /nfs/dbraw/zinc/02/67/65/166026765.db2.gz LDCHRTYWMFVEDH-NSHDSACASA-N 0 0 176.263 1.682 10 30 ADEERN C#CCNc1c(C)noc1C 39112820 166026768 /nfs/dbraw/zinc/02/67/68/166026768.db2.gz KXBRKZIVTJIQBT-UHFFFAOYSA-N 0 0 150.181 1.337 10 30 ADEERN C#CCN[C@H](C#N)C1CCCC1 51963164 166026780 /nfs/dbraw/zinc/02/67/80/166026780.db2.gz TZOQKUPNVIQXBQ-SNVBAGLBSA-N 0 0 162.236 1.292 10 30 ADEERN C#CCN[C@H](C#N)C(C)(C)C 18687373 166026786 /nfs/dbraw/zinc/02/67/86/166026786.db2.gz HAKFFDIOUXTCML-MRVPVSSYSA-N 0 0 150.225 1.147 10 30 ADEERN C#CCNc1cc(C#N)ccc1C 50522430 166026791 /nfs/dbraw/zinc/02/67/91/166026791.db2.gz HBQLLSSMMPKFBW-UHFFFAOYSA-N 0 0 170.215 1.912 10 30 ADEERN C#CCN[C@H]1CCCCC[C@H]1C#N 54822718 166026793 /nfs/dbraw/zinc/02/67/93/166026793.db2.gz WQTAVXDMXSHBJR-QWRGUYRKSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@](C)(C#N)C1CCCC1 54081950 166026797 /nfs/dbraw/zinc/02/67/97/166026797.db2.gz LDCHRTYWMFVEDH-LLVKDONJSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@H](C#N)c1ccccc1C 51962823 166026798 /nfs/dbraw/zinc/02/67/98/166026798.db2.gz WKJFFBQYPZMBPU-GFCCVEGCSA-N 0 0 184.242 1.783 10 30 ADEERN C#CCN[C@]1(C#N)CCCC[C@H]1C 51962624 166026808 /nfs/dbraw/zinc/02/68/08/166026808.db2.gz SHCNDDNVFXNDJL-MNOVXSKESA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@H](C#N)c1ccc(F)cc1 49900616 166026811 /nfs/dbraw/zinc/02/68/11/166026811.db2.gz JOOFWTIIVBDYJK-LLVKDONJSA-N 0 0 188.205 1.613 10 30 ADEERN C#CCN[C@@](C)(C#N)CC(C)C 51962772 166026813 /nfs/dbraw/zinc/02/68/13/166026813.db2.gz NNBZPIGZGJCAPK-SNVBAGLBSA-N 0 0 164.252 1.538 10 30 ADEERN C#CCNc1ccc(C#N)cc1F 36886621 166026836 /nfs/dbraw/zinc/02/68/36/166026836.db2.gz AYMGUFGPPKONMW-UHFFFAOYSA-N 0 0 174.178 1.742 10 30 ADEERN C#CC[NH2+][C@@]1(C(=O)[O-])CCCC[C@H]1C 41730590 166026860 /nfs/dbraw/zinc/02/68/60/166026860.db2.gz GBSNBQQOWWEMQN-KOLCDFICSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCN[C@@](C)(C#N)CC(C)(C)OC 51962553 166026865 /nfs/dbraw/zinc/02/68/65/166026865.db2.gz NEIBOKOCHALNQH-LLVKDONJSA-N 0 0 194.278 1.307 10 30 ADEERN C#CCN[C@H](C#N)CCCCC 51962547 166026880 /nfs/dbraw/zinc/02/68/80/166026880.db2.gz RKHRIRCKRHYKIN-JTQLQIEISA-N 0 0 164.252 1.682 10 30 ADEERN C#CC[NH2+][C@]1(C(=O)[O-])CCCC[C@@H]1C 41730586 166026882 /nfs/dbraw/zinc/02/68/82/166026882.db2.gz GBSNBQQOWWEMQN-GXSJLCMTSA-N 0 0 195.262 1.243 10 30 ADEERN C#CC[NH2+][C@H](C(=O)[O-])[C@@H]1CC=CCC1 51963401 166026899 /nfs/dbraw/zinc/02/68/99/166026899.db2.gz WNYMQEYAMSFKEO-ZJUUUORDSA-N 0 0 193.246 1.019 10 30 ADEERN C#CCN[C@@](C#N)(CC)C(C)C 51962524 166026917 /nfs/dbraw/zinc/02/69/17/166026917.db2.gz XGTFGIPUENZOAN-SNVBAGLBSA-N 0 0 164.252 1.538 10 30 ADEERN C#CCN[C@@H]1CCCCC[C@H]1C#N 54822717 166026949 /nfs/dbraw/zinc/02/69/49/166026949.db2.gz WQTAVXDMXSHBJR-WDEREUQCSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@@]1(C#N)CCC[C@H](C)C1 51962658 166026964 /nfs/dbraw/zinc/02/69/64/166026964.db2.gz SMRPCPNDKAOBLP-QWRGUYRKSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@](C)(C#N)CC(C)(C)OC 51962552 166027016 /nfs/dbraw/zinc/02/70/16/166027016.db2.gz NEIBOKOCHALNQH-NSHDSACASA-N 0 0 194.278 1.307 10 30 ADEERN C#CCN[C@H](C#N)c1cccc(O)c1 51962891 166027018 /nfs/dbraw/zinc/02/70/18/166027018.db2.gz HACZAZQWMWOIKZ-LLVKDONJSA-N 0 0 186.214 1.180 10 30 ADEERN C#CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H](C)C1 41730620 166027034 /nfs/dbraw/zinc/02/70/34/166027034.db2.gz QQWRKISLPVANOI-MWLCHTKSSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCN[C@](C)(C#N)CC(C)C 51962771 166027072 /nfs/dbraw/zinc/02/70/72/166027072.db2.gz NNBZPIGZGJCAPK-JTQLQIEISA-N 0 0 164.252 1.538 10 30 ADEERN C#CCN[C@H](C#N)[C@H](C)CC 51963189 166027081 /nfs/dbraw/zinc/02/70/81/166027081.db2.gz ZTEKQJVSACZWCK-RKDXNWHRSA-N 0 0 150.225 1.147 10 30 ADEERN C#CC[NH2+][C@H](C)c1ccc(F)cc1[O-] 62744675 166027105 /nfs/dbraw/zinc/02/71/05/166027105.db2.gz QHRSDWFUNORIGO-MRVPVSSYSA-N 0 0 193.221 1.815 10 30 ADEERN C#CCN[C@H](C#N)c1sccc1C 51962803 166027167 /nfs/dbraw/zinc/02/71/67/166027167.db2.gz MKIZRZGTWQHDGF-SECBINFHSA-N 0 0 190.271 1.844 10 30 ADEERN C#CCN[C@H](C#N)Cc1ccccc1 51962704 166027188 /nfs/dbraw/zinc/02/71/88/166027188.db2.gz URGMPFRDGROVHG-LBPRGKRZSA-N 0 0 184.242 1.344 10 30 ADEERN C#CCN[C@](C)(C#N)[C@@H](C)CC 51962529 166027223 /nfs/dbraw/zinc/02/72/23/166027223.db2.gz BHUYROVQVLCMGT-VHSXEESVSA-N 0 0 164.252 1.538 10 30 ADEERN C#CC[NH2+][C@H](C(=O)[O-])[C@H]1CC=CCC1 51963398 166027248 /nfs/dbraw/zinc/02/72/48/166027248.db2.gz WNYMQEYAMSFKEO-UWVGGRQHSA-N 0 0 193.246 1.019 10 30 ADEERN C#CCN[C@H](CC#N)c1ccccc1 55014792 166027262 /nfs/dbraw/zinc/02/72/62/166027262.db2.gz REVWFLURBOPYDS-GFCCVEGCSA-N 0 0 184.242 1.864 10 30 ADEERN C#CCN[C@H](C#N)c1cccc(F)c1 51962583 166027270 /nfs/dbraw/zinc/02/72/70/166027270.db2.gz INPLGXZEDPVDEW-LLVKDONJSA-N 0 0 188.205 1.613 10 30 ADEERN C#CC[NH2+][C@@]1(C(=O)[O-])CCCC[C@@H]1C 41730593 166027398 /nfs/dbraw/zinc/02/73/98/166027398.db2.gz GBSNBQQOWWEMQN-ONGXEEELSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCN[C@@]1(C#N)CCC[C@@H](C)C1 51962656 166027408 /nfs/dbraw/zinc/02/74/08/166027408.db2.gz SMRPCPNDKAOBLP-MNOVXSKESA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@H](C#N)c1ccccc1 49801009 166027467 /nfs/dbraw/zinc/02/74/67/166027467.db2.gz AVKULBXLSFWSJH-LLVKDONJSA-N 0 0 170.215 1.474 10 30 ADEERN C#CCN[C@H](C#N)c1ccccc1F 51962989 166027526 /nfs/dbraw/zinc/02/75/26/166027526.db2.gz JSBPOGMCBPWTEB-LLVKDONJSA-N 0 0 188.205 1.613 10 30 ADEERN C#CCN[C@H](C)c1csc(C)n1 36914339 166027568 /nfs/dbraw/zinc/02/75/68/166027568.db2.gz DDCOOHQNRLAJRY-SSDOTTSWSA-N 0 0 180.276 1.735 10 30 ADEERN C#CCN[C@](C)(C#N)[C@H](C)CC 51962527 166027652 /nfs/dbraw/zinc/02/76/52/166027652.db2.gz BHUYROVQVLCMGT-NXEZZACHSA-N 0 0 164.252 1.538 10 30 ADEERN C#CCN[C@@]1(C#N)CCCC[C@@H]1C 51962630 166027654 /nfs/dbraw/zinc/02/76/54/166027654.db2.gz SHCNDDNVFXNDJL-WDEREUQCSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@H]1COc2cc(O)ccc21 19875633 166027657 /nfs/dbraw/zinc/02/76/57/166027657.db2.gz ZQLYBNRKPFWDLL-JTQLQIEISA-N 0 0 189.214 1.049 10 30 ADEERN C#CCN[C@@H]1CCCC[C@@H]1C#N 54822711 166027676 /nfs/dbraw/zinc/02/76/76/166027676.db2.gz DUJRUAMKSIUEHP-NXEZZACHSA-N 0 0 162.236 1.292 10 30 ADEERN C#CCN[C@@](C)(C#N)[C@@H](C)CC 51962532 166027687 /nfs/dbraw/zinc/02/76/87/166027687.db2.gz BHUYROVQVLCMGT-UWVGGRQHSA-N 0 0 164.252 1.538 10 30 ADEERN C#CCN[C@](C#N)(CC)C(C)C 51962526 166027710 /nfs/dbraw/zinc/02/77/10/166027710.db2.gz XGTFGIPUENZOAN-JTQLQIEISA-N 0 0 164.252 1.538 10 30 ADEERN C#CCN[C@@H]1COc2cc(O)ccc21 19875634 166027718 /nfs/dbraw/zinc/02/77/18/166027718.db2.gz ZQLYBNRKPFWDLL-SNVBAGLBSA-N 0 0 189.214 1.049 10 30 ADEERN C#CCN[C@H](C#N)c1ccsc1 51962598 166027773 /nfs/dbraw/zinc/02/77/73/166027773.db2.gz VKLVGCLSSULLGP-SECBINFHSA-N 0 0 176.244 1.536 10 30 ADEERN C#CCNc1cc(C)cc2ncnn12 49933841 166027775 /nfs/dbraw/zinc/02/77/75/166027775.db2.gz XFOMXGZLQASADC-UHFFFAOYSA-N 0 0 186.218 1.083 10 30 ADEERN C#CCN[C@]1(C#N)CCCC[C@@H]1C 51962626 166027776 /nfs/dbraw/zinc/02/77/76/166027776.db2.gz SHCNDDNVFXNDJL-QWRGUYRKSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@@](C)(C#N)C(C)C 51962605 166027800 /nfs/dbraw/zinc/02/78/00/166027800.db2.gz MERQSURSPYRHOW-VIFPVBQESA-N 0 0 150.225 1.147 10 30 ADEERN C#CCN[C@](C)(C#N)CCC 51962995 166027836 /nfs/dbraw/zinc/02/78/36/166027836.db2.gz RKRCFDFVNMLGMG-VIFPVBQESA-N 0 0 150.225 1.292 10 30 ADEERN C#CCN[C@]1(C#N)CCC[C@@H](C)C1 51962653 166027840 /nfs/dbraw/zinc/02/78/40/166027840.db2.gz SMRPCPNDKAOBLP-GHMZBOCLSA-N 0 0 176.263 1.682 10 30 ADEERN C#CC[NH2+][C@H](C(=O)[O-])C1CCCCC1 51963503 166027852 /nfs/dbraw/zinc/02/78/52/166027852.db2.gz IUZBZPINYHGHQM-JTQLQIEISA-N 0 0 195.262 1.243 10 30 ADEERN C#CCNc1cc2ccccc2c(=O)[nH]1 50522517 166027865 /nfs/dbraw/zinc/02/78/65/166027865.db2.gz HIBJFIPRIHPJDT-UHFFFAOYSA-N 0 0 198.225 1.573 10 30 ADEERN C#CCN[C@@H]1CCCCC[C@@H]1C#N 54822715 166027872 /nfs/dbraw/zinc/02/78/72/166027872.db2.gz WQTAVXDMXSHBJR-GHMZBOCLSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@H](C#N)CC(C)(C)C 61840248 166027885 /nfs/dbraw/zinc/02/78/85/166027885.db2.gz JKFMIZNXGHWOPF-VIFPVBQESA-N 0 0 164.252 1.538 10 30 ADEERN C#CCN[C@H](C#N)C1CCCCC1 51962665 166027912 /nfs/dbraw/zinc/02/79/12/166027912.db2.gz UJZZZUVNOASEET-LLVKDONJSA-N 0 0 176.263 1.682 10 30 ADEERN C#CCNc1ncccc1Cl 50522522 166028205 /nfs/dbraw/zinc/02/82/05/166028205.db2.gz DTPNGEKTAUSBKS-UHFFFAOYSA-N 0 0 166.611 1.780 10 30 ADEERN C#CCNc1cccc(OC)c1 48937185 166028224 /nfs/dbraw/zinc/02/82/24/166028224.db2.gz BOERIUAMMZDVSR-UHFFFAOYSA-N 0 0 161.204 1.740 10 30 ADEERN C#CCNc1cccc(C#N)c1 49136911 166028255 /nfs/dbraw/zinc/02/82/55/166028255.db2.gz GGOJZWQSQXRBQB-UHFFFAOYSA-N 0 0 156.188 1.603 10 30 ADEERN C#CCNc1ccc(Cl)nn1 48727888 166028279 /nfs/dbraw/zinc/02/82/79/166028279.db2.gz BUCYGOYVXBCCFN-UHFFFAOYSA-N 0 0 167.599 1.175 10 30 ADEERN C#CCNc1nncc2ccccc12 50522611 166028289 /nfs/dbraw/zinc/02/82/89/166028289.db2.gz DJXIPXJQKHFPTO-UHFFFAOYSA-N 0 0 183.214 1.675 10 30 ADEERN C#CCNc1nc(C)cc(C)c1C#N 40418597 166028302 /nfs/dbraw/zinc/02/83/02/166028302.db2.gz QFRPNTBJXFGAJN-UHFFFAOYSA-N 0 0 185.230 1.615 10 30 ADEERN C#CCNc1ccncc1[N+](=O)[O-] 50522519 166028327 /nfs/dbraw/zinc/02/83/27/166028327.db2.gz QXSGJFIGZHNOBN-UHFFFAOYSA-N 0 0 177.163 1.035 10 30 ADEERN C#CCO/N=C/c1ccncc1 206576511 166028355 /nfs/dbraw/zinc/02/83/55/166028355.db2.gz KEEAFVMAIZFELR-DHZHZOJOSA-N 0 0 160.176 1.065 10 30 ADEERN C#CCNc1ccc(C)cn1 50522538 166028358 /nfs/dbraw/zinc/02/83/58/166028358.db2.gz OHRJMNBPJUJXIC-UHFFFAOYSA-N 0 0 146.193 1.435 10 30 ADEERN C#CCNc1ccc(F)cn1 50522638 166028391 /nfs/dbraw/zinc/02/83/91/166028391.db2.gz XIOCTHZHBLOOGZ-UHFFFAOYSA-N 0 0 150.156 1.266 10 30 ADEERN C#CCNc1nc2c(cc1C#N)CCC2 43406361 166028399 /nfs/dbraw/zinc/02/83/99/166028399.db2.gz FLYOOQYDRCTOMV-UHFFFAOYSA-N 0 0 197.241 1.487 10 30 ADEERN C#CCNc1ccccc1C#N 20077327 166028415 /nfs/dbraw/zinc/02/84/15/166028415.db2.gz GKTOXGKHUBPHJN-UHFFFAOYSA-N 0 0 156.188 1.603 10 30 ADEERN C#CCNn1cnc2ccccc21 45238353 166028421 /nfs/dbraw/zinc/02/84/21/166028421.db2.gz UTCCMCYEHDDDDT-UHFFFAOYSA-N 0 0 171.203 1.213 10 30 ADEERN C#CCNc1ncccc1F 54700909 166028451 /nfs/dbraw/zinc/02/84/51/166028451.db2.gz HCPUQOOGNUPZJW-UHFFFAOYSA-N 0 0 150.156 1.266 10 30 ADEERN C#CCNc1cccc(C)n1 50522623 166028461 /nfs/dbraw/zinc/02/84/61/166028461.db2.gz OTUYXEIAYQRRBJ-UHFFFAOYSA-N 0 0 146.193 1.435 10 30 ADEERN C#CCNc1ccc2cc[nH]c2n1 79032507 166028471 /nfs/dbraw/zinc/02/84/71/166028471.db2.gz BOQNDHAJJLUJPH-UHFFFAOYSA-N 0 0 171.203 1.608 10 30 ADEERN C#CCNc1ncccc1C 51041215 166028499 /nfs/dbraw/zinc/02/84/99/166028499.db2.gz IKTWQOCXZOSVMI-UHFFFAOYSA-N 0 0 146.193 1.435 10 30 ADEERN C#CCNc1ccc2c(c1)OCO2 48936965 166028522 /nfs/dbraw/zinc/02/85/22/166028522.db2.gz DEWLKZDJVUEEMZ-UHFFFAOYSA-N 0 0 175.187 1.460 10 30 ADEERN C#CCNc1nc(C)cs1 50522531 166028527 /nfs/dbraw/zinc/02/85/27/166028527.db2.gz XKTJSZSMIXUTOZ-UHFFFAOYSA-N 0 0 152.222 1.497 10 30 ADEERN C#CCNc1ccc(OC)nc1 50521748 166028536 /nfs/dbraw/zinc/02/85/36/166028536.db2.gz IUMYNSOCXUSPER-UHFFFAOYSA-N 0 0 162.192 1.135 10 30 ADEERN C#CCNc1nc2ccccc2[nH]1 53674274 166028541 /nfs/dbraw/zinc/02/85/41/166028541.db2.gz QBQHRJLGYQHEJB-UHFFFAOYSA-N 0 0 171.203 1.608 10 30 ADEERN C#CCNc1ccccc1C=O 39063359 166028552 /nfs/dbraw/zinc/02/85/52/166028552.db2.gz OFHFQEKDCUJKBN-UHFFFAOYSA-N 0 0 159.188 1.544 10 30 ADEERN C#CCNc1nnc(C)c2ccccc12 50522606 166028558 /nfs/dbraw/zinc/02/85/58/166028558.db2.gz FEVJDSSHZWASCU-UHFFFAOYSA-N 0 0 197.241 1.983 10 30 ADEERN C#CCNc1noc(C)c1Cl 39113368 166028586 /nfs/dbraw/zinc/02/85/86/166028586.db2.gz HURGMUIBDCARJV-UHFFFAOYSA-N 0 0 170.599 1.682 10 30 ADEERN C#CCNc1ccc(Cl)cn1 50522525 166028624 /nfs/dbraw/zinc/02/86/24/166028624.db2.gz NHUWPNGINZIUAQ-UHFFFAOYSA-N 0 0 166.611 1.780 10 30 ADEERN C#CCNc1onc(C)c1C 39112822 166028648 /nfs/dbraw/zinc/02/86/48/166028648.db2.gz SXPGFDKQDFCHRB-UHFFFAOYSA-N 0 0 150.181 1.337 10 30 ADEERN C#CCNc1cccc(F)c1[N+](=O)[O-] 50522617 166028649 /nfs/dbraw/zinc/02/86/49/166028649.db2.gz BTRMHQGXOVSLOL-UHFFFAOYSA-N 0 0 194.165 1.779 10 30 ADEERN C#CCOc1nc2c(cc1C#N)CCC2 43407736 166028960 /nfs/dbraw/zinc/02/89/60/166028960.db2.gz XQJZKFXIBMBBEJ-UHFFFAOYSA-N 0 0 198.225 1.454 10 30 ADEERN C#CCOc1cc(Cl)nc(C)n1 52834961 166029019 /nfs/dbraw/zinc/02/90/19/166029019.db2.gz NZZUMDPHZSNHLP-UHFFFAOYSA-N 0 0 182.610 1.450 10 30 ADEERN C#CCS(=O)(=O)Cc1ccccc1 75492620 166029040 /nfs/dbraw/zinc/02/90/40/166029040.db2.gz YDEOCBNMAIFIBU-UHFFFAOYSA-N 0 0 194.255 1.235 10 30 ADEERN C#CCSCCC#N 58256647 166029044 /nfs/dbraw/zinc/02/90/44/166029044.db2.gz PYTLYENIUWKRCV-UHFFFAOYSA-N 0 0 125.196 1.266 10 30 ADEERN C#CCOc1ccc([N+](=O)[O-])c(C)c1 41635029 166029085 /nfs/dbraw/zinc/02/90/85/166029085.db2.gz KRJVEXBOVJXASJ-UHFFFAOYSA-N 0 0 191.186 1.915 10 30 ADEERN C#CCOc1ccc(OC)cc1N 52855980 166029126 /nfs/dbraw/zinc/02/91/26/166029126.db2.gz UTLLESMKPWZZCC-UHFFFAOYSA-N 0 0 177.203 1.289 10 30 ADEERN C#CCSCCC 32163250 166029139 /nfs/dbraw/zinc/02/91/39/166029139.db2.gz SQQQEZUUYNQZBQ-UHFFFAOYSA-N 0 0 114.213 1.763 10 30 ADEERN C#CCSC(=S)N1CCCC1 6644690 166029176 /nfs/dbraw/zinc/02/91/76/166029176.db2.gz XFDJUJICIQDXKW-UHFFFAOYSA-N 0 0 185.317 1.734 10 30 ADEERN C#CCOc1ccc(CCOC)cc1 41634764 166029187 /nfs/dbraw/zinc/02/91/87/166029187.db2.gz LWRZZLSDVBGVAE-UHFFFAOYSA-N 0 0 190.242 1.888 10 30 ADEERN C#CCOc1ccc(N)c(F)c1 52856049 166029198 /nfs/dbraw/zinc/02/91/98/166029198.db2.gz UPPPESGVZQDEBD-UHFFFAOYSA-N 0 0 165.167 1.420 10 30 ADEERN C#CCOc1cc(N)ccc1OC 52855994 166029231 /nfs/dbraw/zinc/02/92/31/166029231.db2.gz FCFHAJKLFBWYKT-UHFFFAOYSA-N 0 0 177.203 1.289 10 30 ADEERN C#CCS(=O)(=O)c1ccccc1C 75491967 166029247 /nfs/dbraw/zinc/02/92/47/166029247.db2.gz GKHSCBPLSMVXMW-UHFFFAOYSA-N 0 0 194.255 1.402 10 30 ADEERN C#CCOc1ccc(C)cc1N 52856034 166029260 /nfs/dbraw/zinc/02/92/60/166029260.db2.gz GLVGAUVPHMZNFS-UHFFFAOYSA-N 0 0 161.204 1.589 10 30 ADEERN C#CCOc1cc(N)ccc1Cl 69635118 166029324 /nfs/dbraw/zinc/02/93/24/166029324.db2.gz YRONKLRKGVSAII-UHFFFAOYSA-N 0 0 181.622 1.934 10 30 ADEERN C#CCOc1ccc(C)cc1[N+](=O)[O-] 41635023 166029331 /nfs/dbraw/zinc/02/93/31/166029331.db2.gz HMLSXDGRKHLTSZ-UHFFFAOYSA-N 0 0 191.186 1.915 10 30 ADEERN C#CCOc1c(C)ccc(N)c1C 52856053 166029486 /nfs/dbraw/zinc/02/94/86/166029486.db2.gz PAOLEVCKKWMMNT-UHFFFAOYSA-N 0 0 175.231 1.898 10 30 ADEERN C#CCSc1ccc(N)nc1 37192701 166029515 /nfs/dbraw/zinc/02/95/15/166029515.db2.gz PYGWCZHELOEBEE-UHFFFAOYSA-N 0 0 164.233 1.389 10 30 ADEERN C#CCOc1cccc(F)c1C#N 42012005 166029563 /nfs/dbraw/zinc/02/95/63/166029563.db2.gz DUZHZHLUUXQBFH-UHFFFAOYSA-N 0 0 175.162 1.709 10 30 ADEERN C#CCOc1ccnc(Cl)n1 51848935 166029593 /nfs/dbraw/zinc/02/95/93/166029593.db2.gz BTYMREZFNZUGET-UHFFFAOYSA-N 0 0 168.583 1.142 10 30 ADEERN C#CCOc1ccc(N)c2cccnc12 52856028 166029644 /nfs/dbraw/zinc/02/96/44/166029644.db2.gz VTYLKWBVFFVWOE-UHFFFAOYSA-N 0 0 198.225 1.829 10 30 ADEERN C#CCS(=O)(=O)c1cccc(C)c1 75491964 166029739 /nfs/dbraw/zinc/02/97/39/166029739.db2.gz UDJORUQQEOQXEN-UHFFFAOYSA-N 0 0 194.255 1.402 10 30 ADEERN C#CCOc1ccc(N)cc1OC 52856066 166029750 /nfs/dbraw/zinc/02/97/50/166029750.db2.gz YBJLRZDOIJRYQI-UHFFFAOYSA-N 0 0 177.203 1.289 10 30 ADEERN C#CCS/C(=N\C#N)SC 4290405 166029764 /nfs/dbraw/zinc/02/97/64/166029764.db2.gz RRYUNCQCVCNQKD-VURMDHGXSA-N 0 0 170.262 1.553 10 30 ADEERN C#CCOc1ccc(N)c(Cl)c1 52856062 166029771 /nfs/dbraw/zinc/02/97/71/166029771.db2.gz QZDGRUDBBAVPRN-UHFFFAOYSA-N 0 0 181.622 1.934 10 30 ADEERN C#CCOc1ccccc1/C=N\C 39089825 166029804 /nfs/dbraw/zinc/02/98/04/166029804.db2.gz NKOUIWXCIFMBDQ-XFXZXTDPSA-N 0 0 173.215 1.747 10 30 ADEERN C#CCOc1nsnc1Cl 37371913 166029823 /nfs/dbraw/zinc/02/98/23/166029823.db2.gz LWJPYRFOSYZGKP-UHFFFAOYSA-N 0 0 174.612 1.204 10 30 ADEERN C#CCOc1cc(C)ccc1[N+](=O)[O-] 41635025 166029829 /nfs/dbraw/zinc/02/98/29/166029829.db2.gz JBIUZAXZBZPOMI-UHFFFAOYSA-N 0 0 191.186 1.915 10 30 ADEERN C#CCOc1ccc(O)cc1 36896760 166029857 /nfs/dbraw/zinc/02/98/57/166029857.db2.gz INSNDGAXTKABBR-UHFFFAOYSA-N 0 0 148.161 1.404 10 30 ADEERN C#CCOc1ccc(N)cc1F 52856009 166029872 /nfs/dbraw/zinc/02/98/72/166029872.db2.gz NEVAJJSSUYHCFM-UHFFFAOYSA-N 0 0 165.167 1.420 10 30 ADEERN C#CCOc1cccc([N+](=O)[O-])c1C 34515102 166029881 /nfs/dbraw/zinc/02/98/81/166029881.db2.gz NFYQNNQSVAIDQM-UHFFFAOYSA-N 0 0 191.186 1.915 10 30 ADEERN C#CCS(=O)(=O)c1ccccc1F 75491886 166029893 /nfs/dbraw/zinc/02/98/93/166029893.db2.gz HFGYTILWCVIUQU-UHFFFAOYSA-N 0 0 198.218 1.233 10 30 ADEERN C#CCOc1ccc(C=O)cc1F 26515980 166029906 /nfs/dbraw/zinc/02/99/06/166029906.db2.gz NYWXSPNTFBAZGB-UHFFFAOYSA-N 0 0 178.162 1.650 10 30 ADEERN C#CCOc1cc(N)cc([N+](=O)[O-])c1 2538733 166029909 /nfs/dbraw/zinc/02/99/09/166029909.db2.gz FUPRTAJLUWFILI-UHFFFAOYSA-N 0 0 192.174 1.189 10 30 ADEERN C#CCOc1cccc(F)n1 40711359 166029932 /nfs/dbraw/zinc/02/99/32/166029932.db2.gz CUSSKOBOFWHWFV-UHFFFAOYSA-N 0 0 151.140 1.233 10 30 ADEERN C#CCOc1nc(C)cc(C)c1C#N 40509169 166029947 /nfs/dbraw/zinc/02/99/47/166029947.db2.gz FJLKMPGGCOBIND-UHFFFAOYSA-N 0 0 186.214 1.582 10 30 ADEERN C#CCSCCC(N)=S 58259825 166029972 /nfs/dbraw/zinc/02/99/72/166029972.db2.gz NCYOYRXQYFBLBY-UHFFFAOYSA-N 0 0 159.279 1.029 10 30 ADEERN C#CCOc1ncc(Cl)cc1OC 90628337 166029973 /nfs/dbraw/zinc/02/99/73/166029973.db2.gz DUIKBNSDPKMHMF-UHFFFAOYSA-N 0 0 197.621 1.756 10 30 ADEERN C#CCOc1ccc(N)c(C)c1 52855982 166029976 /nfs/dbraw/zinc/02/99/76/166029976.db2.gz KUGWSNKIYNLNHJ-UHFFFAOYSA-N 0 0 161.204 1.589 10 30 ADEERN C#CCOc1cncc(Cl)n1 26515734 166029987 /nfs/dbraw/zinc/02/99/87/166029987.db2.gz WBVIVIOAWVQYNO-UHFFFAOYSA-N 0 0 168.583 1.142 10 30 ADEERN C#CCSc1ccc(N)cc1 37182570 166029990 /nfs/dbraw/zinc/02/99/90/166029990.db2.gz PFODWLHMSLJJBU-UHFFFAOYSA-N 0 0 163.245 1.994 10 30 ADEERN C#CCOc1cccc(N)c1C 52856021 166030004 /nfs/dbraw/zinc/03/00/04/166030004.db2.gz GCYOQFWQXMQWMR-UHFFFAOYSA-N 0 0 161.204 1.589 10 30 ADEERN C#CCSc1ccc(N)cn1 37191891 166030007 /nfs/dbraw/zinc/03/00/07/166030007.db2.gz ITHIHSVFHPXNGP-UHFFFAOYSA-N 0 0 164.233 1.389 10 30 ADEERN C#CCOc1cc(C)ccc1C#N 51598431 166030009 /nfs/dbraw/zinc/03/00/09/166030009.db2.gz DZAIMHQDQHSOJI-UHFFFAOYSA-N 0 0 171.199 1.879 10 30 ADEERN C#CCOc1cccnc1[N+](=O)[O-] 41634739 166030050 /nfs/dbraw/zinc/03/00/50/166030050.db2.gz BVMUWSQKCCNWFT-UHFFFAOYSA-N 0 0 178.147 1.002 10 30 ADEERN C#CCOc1cc(N)ccc1C 34344905 166030094 /nfs/dbraw/zinc/03/00/94/166030094.db2.gz GNGAVNCMJQDPAU-UHFFFAOYSA-N 0 0 161.204 1.589 10 30 ADEERN C#CCOc1c(C)cc(C)cc1N 52856059 166030097 /nfs/dbraw/zinc/03/00/97/166030097.db2.gz YPOLCXNMZUEEAX-UHFFFAOYSA-N 0 0 175.231 1.898 10 30 ADEERN C#CCOc1c(C)cc(CO)cc1C 20425151 166030132 /nfs/dbraw/zinc/03/01/32/166030132.db2.gz FNAOQOJWQSGVHA-UHFFFAOYSA-N 0 0 190.242 1.808 10 30 ADEERN C#CCOc1cc(=O)[nH]c2ccccc12 49067719 166030136 /nfs/dbraw/zinc/03/01/36/166030136.db2.gz PLHHVQGUDYWXQT-UHFFFAOYSA-N 0 0 199.209 1.540 10 30 ADEERN C#CCOc1ccc(Cl)nn1 34958361 166030232 /nfs/dbraw/zinc/03/02/32/166030232.db2.gz GHBHMNPKAAHHIN-UHFFFAOYSA-N 0 0 168.583 1.142 10 30 ADEERN C#CCOc1cc(Cl)ncn1 38875197 166030243 /nfs/dbraw/zinc/03/02/43/166030243.db2.gz SYDGNXYENGLEQZ-UHFFFAOYSA-N 0 0 168.583 1.142 10 30 ADEERN C#CCOc1ccc(CC#N)cc1 19508400 166030262 /nfs/dbraw/zinc/03/02/62/166030262.db2.gz HMKHWJNLQVOTLT-UHFFFAOYSA-N 0 0 171.199 1.765 10 30 ADEERN C#CCOc1ccc(N)cc1Cl 52855990 166030327 /nfs/dbraw/zinc/03/03/27/166030327.db2.gz VALIYBQJPXMFJH-UHFFFAOYSA-N 0 0 181.622 1.934 10 30 ADEERN C#CCS(=O)(=O)c1ccccc1 1677734 166030370 /nfs/dbraw/zinc/03/03/70/166030370.db2.gz XRZMPJGMAIXQRM-UHFFFAOYSA-N 0 0 180.228 1.094 10 30 ADEERN C#CCOc1nccnc1Cl 43536687 166030478 /nfs/dbraw/zinc/03/04/78/166030478.db2.gz FXVJPRQHKMZELA-UHFFFAOYSA-N 0 0 168.583 1.142 10 30 ADEERN C#CCOc1ccc(C#N)cc1N 52856038 166030535 /nfs/dbraw/zinc/03/05/35/166030535.db2.gz BKYXMIPGFHZSIJ-UHFFFAOYSA-N 0 0 172.187 1.152 10 30 ADEERN C#CCOc1cc([N+](=O)[O-])ccc1C 34515113 166030560 /nfs/dbraw/zinc/03/05/60/166030560.db2.gz IJDCHZJGWGUWSC-UHFFFAOYSA-N 0 0 191.186 1.915 10 30 ADEERN C#CCOc1ccncc1 39213204 166030564 /nfs/dbraw/zinc/03/05/64/166030564.db2.gz NVLXETAVCCTIKC-UHFFFAOYSA-N 0 0 133.150 1.094 10 30 ADEERN C#CCOc1ccc([N+](=O)[O-])c(F)c1 43472859 166030591 /nfs/dbraw/zinc/03/05/91/166030591.db2.gz DULPDVSIUFSIBT-UHFFFAOYSA-N 0 0 195.149 1.746 10 30 ADEERN C#CCOc1cc(C=O)cc(OC)c1 5661022 166030602 /nfs/dbraw/zinc/03/06/02/166030602.db2.gz SIEGBXSZRSTBDO-UHFFFAOYSA-N 0 0 190.198 1.520 10 30 ADEERN C#CCS(=O)(=O)c1cccc(F)c1 75491899 166030614 /nfs/dbraw/zinc/03/06/14/166030614.db2.gz ONRTYKJECBUPPE-UHFFFAOYSA-N 0 0 198.218 1.233 10 30 ADEERN C#CCOc1nc(C)ccc1C#N 43400438 166030743 /nfs/dbraw/zinc/03/07/43/166030743.db2.gz GMHNNQLUOJBONU-UHFFFAOYSA-N 0 0 172.187 1.274 10 30 ADEERN C#CCSC(C)C 1732652 166030763 /nfs/dbraw/zinc/03/07/63/166030763.db2.gz LIIXPZMKZWEJRJ-UHFFFAOYSA-N 0 0 114.213 1.761 10 30 ADEERN C#CCS(=O)(=O)CCC(C)C 75492712 166030764 /nfs/dbraw/zinc/03/07/64/166030764.db2.gz XKBOZCNHADLJCG-UHFFFAOYSA-N 0 0 174.265 1.081 10 30 ADEERN C#CCOc1cc(OC)ccc1CO 40887884 166030766 /nfs/dbraw/zinc/03/07/66/166030766.db2.gz KNHTUWSOUJPKBO-UHFFFAOYSA-N 0 0 192.214 1.200 10 30 ADEERN C#CCOc1cccc(Cl)c1CO 20519016 166030770 /nfs/dbraw/zinc/03/07/70/166030770.db2.gz KMSFYTUFIONDFD-UHFFFAOYSA-N 0 0 196.633 1.844 10 30 ADEERN C#CCOc1ccc(F)cc1OC 22112708 166030776 /nfs/dbraw/zinc/03/07/76/166030776.db2.gz DGCNNTWVFCIVMP-UHFFFAOYSA-N 0 0 180.178 1.846 10 30 ADEERN C#CCOc1ccc(F)cc1[N+](=O)[O-] 52064625 166030792 /nfs/dbraw/zinc/03/07/92/166030792.db2.gz KAXAOOGIPPFKSN-UHFFFAOYSA-N 0 0 195.149 1.746 10 30 ADEERN C#CCOc1ccc(Cl)cc1N 52855986 166030795 /nfs/dbraw/zinc/03/07/95/166030795.db2.gz UVWJONOFKHTYRJ-UHFFFAOYSA-N 0 0 181.622 1.934 10 30 ADEERN C#CCSCCCC#N 58263149 166030807 /nfs/dbraw/zinc/03/08/07/166030807.db2.gz GXHBYCIDGGWXGC-UHFFFAOYSA-N 0 0 139.223 1.657 10 30 ADEERN C#CC[C@@H](CC)C(C)=O 38004203 166030947 /nfs/dbraw/zinc/03/09/47/166030947.db2.gz SPYKSWLSSWBTJH-MRVPVSSYSA-N 0 0 124.183 1.625 10 30 ADEERN C#CC[C@@H](O)CCCC 5821705 166030977 /nfs/dbraw/zinc/03/09/77/166030977.db2.gz CNKOTDLNZPTGOY-MRVPVSSYSA-N 0 0 126.199 1.561 10 30 ADEERN C#CC[C@H](C)C(=O)OC(C)C 75421396 166031009 /nfs/dbraw/zinc/03/10/09/166031009.db2.gz SPJCPTSYDNULGN-QMMMGPOBSA-N 0 0 154.209 1.597 10 30 ADEERN C#CCSc1ncccc1N 37191090 166031046 /nfs/dbraw/zinc/03/10/46/166031046.db2.gz PKVGABSQKUBOCT-UHFFFAOYSA-N 0 0 164.233 1.389 10 30 ADEERN C#CC[C@@H](O)[C@@H](C)C1CC1 21406981 166031184 /nfs/dbraw/zinc/03/11/84/166031184.db2.gz NTJMYKNQHMRWMH-IONNQARKSA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@H]1CC[C@H](C(=O)OC)CC1 101696979 166031289 /nfs/dbraw/zinc/03/12/89/166031289.db2.gz VFOQETNBTUILTQ-AOOOYVTPSA-N 0 0 180.247 1.989 10 30 in-vitro ADEERN C#CC[C@@H](O)c1ccncc1 34539943 166031295 /nfs/dbraw/zinc/03/12/95/166031295.db2.gz HRMRFTFZGIVTLE-SECBINFHSA-N 0 0 147.177 1.138 10 30 ADEERN C#CC[C@@H](O)c1ccc(O)cc1 75421042 166031529 /nfs/dbraw/zinc/03/15/29/166031529.db2.gz ZEQPLTXXILBPSG-SNVBAGLBSA-N 0 0 162.188 1.449 10 30 ADEERN C#CC[C@@H](O)c1ccccc1F 39089085 166031617 /nfs/dbraw/zinc/03/16/17/166031617.db2.gz ARYQDLHORJOYPG-SNVBAGLBSA-N 0 0 164.179 1.882 10 30 ADEERN C#CC[C@@H](O)c1cccn1C 39080014 166031640 /nfs/dbraw/zinc/03/16/40/166031640.db2.gz TXBGKCGCIKYKRC-SECBINFHSA-N 0 0 149.193 1.082 10 30 ADEERN C#CCSc1cnn(C)c1 42406764 166031646 /nfs/dbraw/zinc/03/16/46/166031646.db2.gz SIRQTEYLEJXWQJ-UHFFFAOYSA-N 0 0 152.222 1.145 10 30 ADEERN C#CC[C@@](C)(O)CC(C)C 135175895 166031661 /nfs/dbraw/zinc/03/16/61/166031661.db2.gz QAUZCLFAAJZNCT-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN C#CC[C@@H](O)c1cccs1 38220274 166031674 /nfs/dbraw/zinc/03/16/74/166031674.db2.gz VDOHWCQECZTZCO-SSDOTTSWSA-N 0 0 152.218 1.805 10 30 ADEERN C#CC[C@@H](O)c1cccc(O)c1 34638644 166031689 /nfs/dbraw/zinc/03/16/89/166031689.db2.gz YLBNWZFDUYTJER-SNVBAGLBSA-N 0 0 162.188 1.449 10 30 ADEERN C#CCSc1nnc(C(C)C)o1 33701300 166031700 /nfs/dbraw/zinc/03/17/00/166031700.db2.gz REGOGKVCPZUMNG-UHFFFAOYSA-N 0 0 182.248 1.918 10 30 ADEERN C#CC[C@@H]1Cc2ccccc2[C@@H]1O 43659109 166031713 /nfs/dbraw/zinc/03/17/13/166031713.db2.gz XVVCPSNSRDEQAL-ZYHUDNBSSA-N 0 0 172.227 1.916 10 30 ADEERN C#CC[C@H](C(=C)C)C(C)=O 39068744 166031729 /nfs/dbraw/zinc/03/17/29/166031729.db2.gz KCOCHJLYVKGSAM-SECBINFHSA-N 0 0 136.194 1.791 10 30 ADEERN C#CC[C@@H](C)CC(C)=O 39068121 166031747 /nfs/dbraw/zinc/03/17/47/166031747.db2.gz AEYQFXYOCZHEAD-SSDOTTSWSA-N 0 0 124.183 1.625 10 30 ADEERN C#CC[C@@H](O)c1ccc(OC)cc1 38363237 166031753 /nfs/dbraw/zinc/03/17/53/166031753.db2.gz JDHXSRVTDOQNPE-LLVKDONJSA-N 0 0 176.215 1.752 10 30 ADEERN C#CC[C@@H](O)c1ccc(F)cc1 34540243 166031793 /nfs/dbraw/zinc/03/17/93/166031793.db2.gz WXZKPBYQXSDQGJ-SNVBAGLBSA-N 0 0 164.179 1.882 10 30 ADEERN C#CC[C@@H](C(=C)C)C(C)=O 100218439 166031822 /nfs/dbraw/zinc/03/18/22/166031822.db2.gz KCOCHJLYVKGSAM-VIFPVBQESA-N 0 0 136.194 1.791 10 30 ADEERN C#CC[C@@H]1Cc2ccccc2[C@H]1O 43659111 166031880 /nfs/dbraw/zinc/03/18/80/166031880.db2.gz XVVCPSNSRDEQAL-PWSUYJOCSA-N 0 0 172.227 1.916 10 30 ADEERN C#CC[C@@H](C(C)=O)C(C)C 39068875 166031947 /nfs/dbraw/zinc/03/19/47/166031947.db2.gz MMFAGBNBPWGKFR-SECBINFHSA-N 0 0 138.210 1.871 10 30 ADEERN C#CC[C@@H](O)CCC 21991298 166031956 /nfs/dbraw/zinc/03/19/56/166031956.db2.gz LYXYBSYXGARUEA-SSDOTTSWSA-N 0 0 112.172 1.171 10 30 ADEERN C#CC[C@@H](C#N)NC(=O)OC(C)(C)C 39091124 166032015 /nfs/dbraw/zinc/03/20/15/166032015.db2.gz USBKAIOAQSWRPU-QMMMGPOBSA-N 0 0 194.234 1.427 10 30 ADEERN C#CCSc1ncc(C)cn1 42405029 166032027 /nfs/dbraw/zinc/03/20/27/166032027.db2.gz IDVHZWZZQHELAW-UHFFFAOYSA-N 0 0 164.233 1.510 10 30 ADEERN C#CC[C@@H](NCC)c1ncccn1 51074998 166032049 /nfs/dbraw/zinc/03/20/49/166032049.db2.gz IZYTYIVTQJKHAN-SECBINFHSA-N 0 0 175.235 1.151 10 30 ADEERN C#CC[C@@H](CC=C)C(C)=O 39068725 166032162 /nfs/dbraw/zinc/03/21/62/166032162.db2.gz BQILDBBGUQJUMY-VIFPVBQESA-N 0 0 136.194 1.791 10 30 ADEERN C#CC[C@@H](O)c1ccco1 38250912 166032170 /nfs/dbraw/zinc/03/21/70/166032170.db2.gz HMTYJEBHTKFYGP-SSDOTTSWSA-N 0 0 136.150 1.336 10 30 ADEERN C#CCSc1sc(N)nc1C 19434438 166032251 /nfs/dbraw/zinc/03/22/51/166032251.db2.gz XYQJQKSTQNDGJD-UHFFFAOYSA-N 0 0 184.289 1.759 10 30 ADEERN C#CC[C@@H](O)Cc1ccc(C)cc1 51752720 166032332 /nfs/dbraw/zinc/03/23/32/166032332.db2.gz YAJJQDXUGXJIAP-GFCCVEGCSA-N 0 0 174.243 1.922 10 30 ADEERN C#CCSc1ccccc1N 19506853 166032362 /nfs/dbraw/zinc/03/23/62/166032362.db2.gz UTYCPAKHBAYYMH-UHFFFAOYSA-N 0 0 163.245 1.994 10 30 ADEERN C#CC[C@@H]1CC1(F)F 95774559 166032369 /nfs/dbraw/zinc/03/23/69/166032369.db2.gz YSOHXSHPEVRKTO-RXMQYKEDSA-N 0 0 116.110 1.665 10 30 ADEERN C#CC[C@@H](O)C1CCCCC1 34588686 166032383 /nfs/dbraw/zinc/03/23/83/166032383.db2.gz KDDLRGNXIZNNJO-SNVBAGLBSA-N 0 0 152.237 1.951 10 30 ADEERN C#CC[C@@H](O)[C@H](C)C1CC1 21406978 166032413 /nfs/dbraw/zinc/03/24/13/166032413.db2.gz NTJMYKNQHMRWMH-VXNVDRBHSA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@@H](O)c1ccc2c(c1)OCO2 38292969 166032450 /nfs/dbraw/zinc/03/24/50/166032450.db2.gz SCAQCHFBFJZIDZ-SECBINFHSA-N 0 0 190.198 1.472 10 30 ADEERN C#CC[C@H](C(C)=O)C(C)C 39068876 166032460 /nfs/dbraw/zinc/03/24/60/166032460.db2.gz MMFAGBNBPWGKFR-VIFPVBQESA-N 0 0 138.210 1.871 10 30 ADEERN C#CC[C@@H](O)[C@H](C)CCC 34550247 166032479 /nfs/dbraw/zinc/03/24/79/166032479.db2.gz QGXNWGUYRHGQKQ-RKDXNWHRSA-N 0 0 140.226 1.807 10 30 ADEERN C#CC[C@H](C)C(C)=O 37947235 166032521 /nfs/dbraw/zinc/03/25/21/166032521.db2.gz NQKLWGLHPGVNAI-LURJTMIESA-N 0 0 110.156 1.235 10 30 ADEERN C#CC[C@H](C)CC(C)=O 39068120 166032534 /nfs/dbraw/zinc/03/25/34/166032534.db2.gz AEYQFXYOCZHEAD-ZETCQYMHSA-N 0 0 124.183 1.625 10 30 ADEERN C#CC[C@@H](O)c1cccc([N+](=O)[O-])c1 75421080 166032542 /nfs/dbraw/zinc/03/25/42/166032542.db2.gz ASJMYJGLGJOKEW-SNVBAGLBSA-N 0 0 191.186 1.652 10 30 ADEERN C#CC[C@@H](O)c1ccc([N+](=O)[O-])cc1 75421034 166032562 /nfs/dbraw/zinc/03/25/62/166032562.db2.gz RPIMUJOTKHMQIL-SNVBAGLBSA-N 0 0 191.186 1.652 10 30 ADEERN C#CC[C@@H]1C(=O)Nc2ccccc21 196043157 166032564 /nfs/dbraw/zinc/03/25/64/166032564.db2.gz BWYRPCDSUIHJJZ-VIFPVBQESA-N 0 0 171.199 1.746 10 30 ADEERN C#CC[C@@](C)(O)CCC 39234770 166032601 /nfs/dbraw/zinc/03/26/01/166032601.db2.gz DPZSISAWBIQWLF-MRVPVSSYSA-N 0 0 126.199 1.561 10 30 ADEERN C#CC[C@@H](CC)[C@@H](C)O 43656900 166032603 /nfs/dbraw/zinc/03/26/03/166032603.db2.gz HGMGLEIVEGEDGD-HTQZYQBOSA-N 0 0 126.199 1.417 10 30 ADEERN C#CC[C@H]1CC[C@H](C(=O)OC)CC1 257373134 166032662 /nfs/dbraw/zinc/03/26/62/166032662.db2.gz VFOQETNBTUILTQ-MGCOHNPYSA-N 0 0 180.247 1.989 10 30 ADEERN C#CC[C@@H](C)C(C)=O 37947236 166032680 /nfs/dbraw/zinc/03/26/80/166032680.db2.gz NQKLWGLHPGVNAI-ZCFIWIBFSA-N 0 0 110.156 1.235 10 30 ADEERN C#CC[C@@H](O)[C@@H](C)CCC 34550248 166032685 /nfs/dbraw/zinc/03/26/85/166032685.db2.gz QGXNWGUYRHGQKQ-DTWKUNHWSA-N 0 0 140.226 1.807 10 30 ADEERN C#CC[C@@H](CC)[C@H](C)O 43656904 166032699 /nfs/dbraw/zinc/03/26/99/166032699.db2.gz HGMGLEIVEGEDGD-JGVFFNPUSA-N 0 0 126.199 1.417 10 30 ADEERN C#CC[C@@H](O)c1ccc(O)c(OC)c1 75421039 166032755 /nfs/dbraw/zinc/03/27/55/166032755.db2.gz DPNJKOIPGPHGKH-SECBINFHSA-N 0 0 192.214 1.458 10 30 ADEERN C#CC[C@@]1(C=O)C=CCCC1 39061770 166032759 /nfs/dbraw/zinc/03/27/59/166032759.db2.gz VWUZJAAHLVZMQT-SNVBAGLBSA-N 0 0 148.205 1.935 10 30 ADEERN C#CC[C@@H](C)C(=O)OC(C)C 75421397 166032767 /nfs/dbraw/zinc/03/27/67/166032767.db2.gz SPJCPTSYDNULGN-MRVPVSSYSA-N 0 0 154.209 1.597 10 30 ADEERN C#CC[C@@]1(C(C)=O)CCCCC1=O 38810362 166032794 /nfs/dbraw/zinc/03/27/94/166032794.db2.gz RQKZOMGMRPGQJW-NSHDSACASA-N 0 0 178.231 1.728 10 30 ADEERN C#CCSc1ccncc1N 37190285 166032956 /nfs/dbraw/zinc/03/29/56/166032956.db2.gz DMZJOXBEPAGWNS-UHFFFAOYSA-N 0 0 164.233 1.389 10 30 ADEERN C#CCSc1cccc[n+]1[O-] 205420093 166032961 /nfs/dbraw/zinc/03/29/61/166032961.db2.gz MLEICUXNGFOBCV-UHFFFAOYSA-N 0 0 165.217 1.045 10 30 ADEERN C#CC[C@H](N)c1nnc([C@@H](C)S)o1 83342782 166033311 /nfs/dbraw/zinc/03/33/11/166033311.db2.gz UVOWYBJGDHFDMZ-RITPCOANSA-N 0 0 197.263 1.084 10 30 ADEERN C#CCc1ccccn1 82142768 166033313 /nfs/dbraw/zinc/03/33/13/166033313.db2.gz USFLAYOHILWZLJ-UHFFFAOYSA-N 0 0 117.151 1.257 10 30 ADEERN C#CC[C@H](NCC)c1ncccn1 51074997 166033321 /nfs/dbraw/zinc/03/33/21/166033321.db2.gz IZYTYIVTQJKHAN-VIFPVBQESA-N 0 0 175.235 1.151 10 30 ADEERN C#CCc1c[nH]c2ncsc12 144383538 166033324 /nfs/dbraw/zinc/03/33/24/166033324.db2.gz GNTNTBASHJOUFT-UHFFFAOYSA-N 0 0 162.217 1.800 10 30 ADEERN C#CCn1c(=O)ccc2ccccc21 34406099 166033331 /nfs/dbraw/zinc/03/33/31/166033331.db2.gz AYYNRDDFCUVLNV-UHFFFAOYSA-N 0 0 183.210 1.635 10 30 ADEERN C#CC[C@H]1Cc2ccccc2[C@@H]1O 43659110 166033332 /nfs/dbraw/zinc/03/33/32/166033332.db2.gz XVVCPSNSRDEQAL-CMPLNLGQSA-N 0 0 172.227 1.916 10 30 ADEERN C#CC[C@H](O)[C@@H](C)C1CC1 21406975 166033362 /nfs/dbraw/zinc/03/33/62/166033362.db2.gz NTJMYKNQHMRWMH-CBAPKCEASA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@H]1CC1(F)F 95774561 166033364 /nfs/dbraw/zinc/03/33/64/166033364.db2.gz YSOHXSHPEVRKTO-YFKPBYRVSA-N 0 0 116.110 1.665 10 30 ADEERN C#CC[C@H](O)[C@H](C)CCC 34550249 166033403 /nfs/dbraw/zinc/03/34/03/166033403.db2.gz QGXNWGUYRHGQKQ-BDAKNGLRSA-N 0 0 140.226 1.807 10 30 ADEERN C#CCc1ccc(Cl)nc1 95761594 166033467 /nfs/dbraw/zinc/03/34/67/166033467.db2.gz BDAOWDLVIIKTLP-UHFFFAOYSA-N 0 0 151.596 1.911 10 30 ADEERN C#CCc1cccc(C=O)c1 95757827 166033516 /nfs/dbraw/zinc/03/35/16/166033516.db2.gz UJHAAAOTXXXBKU-UHFFFAOYSA-N 0 0 144.173 1.675 10 30 ADEERN C#CC[C@H](O)c1cccn1C 39080016 166033620 /nfs/dbraw/zinc/03/36/20/166033620.db2.gz TXBGKCGCIKYKRC-VIFPVBQESA-N 0 0 149.193 1.082 10 30 ADEERN C#CC[C@H](O)c1ccc([N+](=O)[O-])cc1 75421033 166033673 /nfs/dbraw/zinc/03/36/73/166033673.db2.gz RPIMUJOTKHMQIL-JTQLQIEISA-N 0 0 191.186 1.652 10 30 ADEERN C#CCc1ccc(F)cn1 95762408 166033718 /nfs/dbraw/zinc/03/37/18/166033718.db2.gz NSKWTCATHZBPCS-UHFFFAOYSA-N 0 0 135.141 1.396 10 30 ADEERN C#CC[C@H]1C(=O)Nc2ccccc21 196043144 166033729 /nfs/dbraw/zinc/03/37/29/166033729.db2.gz BWYRPCDSUIHJJZ-SECBINFHSA-N 0 0 171.199 1.746 10 30 ADEERN C#CC[C@H](O)c1cccc(OC)c1 51074377 166033830 /nfs/dbraw/zinc/03/38/30/166033830.db2.gz HYWAAKYDSBCSKN-NSHDSACASA-N 0 0 176.215 1.752 10 30 ADEERN C#CC[C@H](O)C1CCCCC1 34588684 166033856 /nfs/dbraw/zinc/03/38/56/166033856.db2.gz KDDLRGNXIZNNJO-JTQLQIEISA-N 0 0 152.237 1.951 10 30 ADEERN C#CC[C@H](O)c1ccc(O)cc1 75421041 166033928 /nfs/dbraw/zinc/03/39/28/166033928.db2.gz ZEQPLTXXILBPSG-JTQLQIEISA-N 0 0 162.188 1.449 10 30 ADEERN C#CC[C@H](N)c1nnc(/C=C/C)o1 83340307 166033940 /nfs/dbraw/zinc/03/39/40/166033940.db2.gz BXEQIUJMBLBLKT-KNIZRNDPSA-N 0 0 177.207 1.126 10 30 ADEERN C#CC[C@H](O)c1cccs1 34518887 166033952 /nfs/dbraw/zinc/03/39/52/166033952.db2.gz VDOHWCQECZTZCO-ZETCQYMHSA-N 0 0 152.218 1.805 10 30 ADEERN C#CCc1ncc(C(F)(F)F)cn1 95762479 166034053 /nfs/dbraw/zinc/03/40/53/166034053.db2.gz NNATXUAFKLFHPS-UHFFFAOYSA-N 0 0 186.136 1.671 10 30 ADEERN C#CC[C@H]1CC[C@H](CO)CC1 100225623 166034066 /nfs/dbraw/zinc/03/40/66/166034066.db2.gz AUOSNWRMEZTDNZ-AOOOYVTPSA-N 0 0 152.237 1.808 10 30 in-vitro ADEERN C#CCc1ccc([N+](=O)[O-])cc1 39133619 166034102 /nfs/dbraw/zinc/03/41/02/166034102.db2.gz QEXATVFEDHQPKW-UHFFFAOYSA-N 0 0 161.160 1.771 10 30 ADEERN C#CC[C@H](O)CCCCC 34582404 166034130 /nfs/dbraw/zinc/03/41/30/166034130.db2.gz DNHMBZFEOTWFKP-VIFPVBQESA-N 0 0 140.226 1.951 10 30 ADEERN C#CC[C@](C)(O)CC(C)C 135175914 166034134 /nfs/dbraw/zinc/03/41/34/166034134.db2.gz QAUZCLFAAJZNCT-VIFPVBQESA-N 0 0 140.226 1.807 10 30 ADEERN C#CC[C@H](N)c1nnc(C=C(C)C)o1 83341661 166034154 /nfs/dbraw/zinc/03/41/54/166034154.db2.gz BOQROVCRHMTBPY-QMMMGPOBSA-N 0 0 191.234 1.516 10 30 ADEERN C#CCc1ccc(OC)nc1 95761593 166034161 /nfs/dbraw/zinc/03/41/61/166034161.db2.gz XUYUFAHMCCCPRY-UHFFFAOYSA-N 0 0 147.177 1.266 10 30 ADEERN C#CC[C@H](O)c1cccc(F)c1 51074384 166034196 /nfs/dbraw/zinc/03/41/96/166034196.db2.gz RVWLAUVHGKWNFJ-JTQLQIEISA-N 0 0 164.179 1.882 10 30 ADEERN C#CC[C@H](O)c1cccc([N+](=O)[O-])c1 75421079 166034213 /nfs/dbraw/zinc/03/42/13/166034213.db2.gz ASJMYJGLGJOKEW-JTQLQIEISA-N 0 0 191.186 1.652 10 30 ADEERN C#CC[C@](C)(O)CCC 2570026 166034226 /nfs/dbraw/zinc/03/42/26/166034226.db2.gz DPZSISAWBIQWLF-QMMMGPOBSA-N 0 0 126.199 1.561 10 30 ADEERN C#CC[C@H](O)CCCC 5822025 166034243 /nfs/dbraw/zinc/03/42/43/166034243.db2.gz CNKOTDLNZPTGOY-QMMMGPOBSA-N 0 0 126.199 1.561 10 30 ADEERN C#CCc1ccccc1C=O 32299346 166034250 /nfs/dbraw/zinc/03/42/50/166034250.db2.gz HOEONRAESZJIQP-UHFFFAOYSA-N 0 0 144.173 1.675 10 30 ADEERN C#CC[C@H](O)Cc1ccc(C)cc1 51752721 166034262 /nfs/dbraw/zinc/03/42/62/166034262.db2.gz YAJJQDXUGXJIAP-LBPRGKRZSA-N 0 0 174.243 1.922 10 30 ADEERN C#CCc1cccn1C(=O)OC 39081767 166034272 /nfs/dbraw/zinc/03/42/72/166034272.db2.gz UBZUWHJZSFGMRO-UHFFFAOYSA-N 0 0 163.176 1.278 10 30 ADEERN C#CCc1c(C)nc(N)nc1Cl 95932733 166034282 /nfs/dbraw/zinc/03/42/82/166034282.db2.gz QWBJSLGKMVRROO-UHFFFAOYSA-N 0 0 181.626 1.196 10 30 ADEERN C#CC[C@H]1Cc2ccccc2[C@H]1O 43659112 166034285 /nfs/dbraw/zinc/03/42/85/166034285.db2.gz XVVCPSNSRDEQAL-JQWIXIFHSA-N 0 0 172.227 1.916 10 30 ADEERN C#CC[C@H](O)[C@@H](C)CCC 34550250 166034294 /nfs/dbraw/zinc/03/42/94/166034294.db2.gz QGXNWGUYRHGQKQ-IUCAKERBSA-N 0 0 140.226 1.807 10 30 ADEERN C#CCc1ncc(Cl)cn1 95762478 166034297 /nfs/dbraw/zinc/03/42/97/166034297.db2.gz DSWFIPPNNQBQIC-UHFFFAOYSA-N 0 0 152.584 1.306 10 30 ADEERN C#CC[C@H](O)c1ccc2c(c1)OCO2 38292968 166034308 /nfs/dbraw/zinc/03/43/08/166034308.db2.gz SCAQCHFBFJZIDZ-VIFPVBQESA-N 0 0 190.198 1.472 10 30 ADEERN C#CC[C@H](N)c1nnc(C(C)C)o1 83340386 166034355 /nfs/dbraw/zinc/03/43/55/166034355.db2.gz FLUDEFZVUINHFZ-ZETCQYMHSA-N 0 0 179.223 1.216 10 30 ADEERN C#CC[C@H](CC)[C@H](C)O 43656902 166034366 /nfs/dbraw/zinc/03/43/66/166034366.db2.gz HGMGLEIVEGEDGD-YUMQZZPRSA-N 0 0 126.199 1.417 10 30 ADEERN C#CC[C@H](CC)C(C)=O 38004202 166034396 /nfs/dbraw/zinc/03/43/96/166034396.db2.gz SPYKSWLSSWBTJH-QMMMGPOBSA-N 0 0 124.183 1.625 10 30 ADEERN C#CC[C@H](N)c1nnc(C2CCC2)o1 83341658 166034402 /nfs/dbraw/zinc/03/44/02/166034402.db2.gz WBOOVEJDCZLMRX-QMMMGPOBSA-N 0 0 191.234 1.360 10 30 ADEERN C#CCc1cc(C=O)c(C)o1 39061795 166034422 /nfs/dbraw/zinc/03/44/22/166034422.db2.gz FWAJNBMKDBEWTM-UHFFFAOYSA-N 0 0 148.161 1.576 10 30 ADEERN C#CC[C@H](O)c1ccc(OC)cc1 39218697 166034461 /nfs/dbraw/zinc/03/44/61/166034461.db2.gz JDHXSRVTDOQNPE-NSHDSACASA-N 0 0 176.215 1.752 10 30 ADEERN C#CC[C@H](N)c1nnc([C@H](C)S)o1 83342781 166034473 /nfs/dbraw/zinc/03/44/73/166034473.db2.gz UVOWYBJGDHFDMZ-WDSKDSINSA-N 0 0 197.263 1.084 10 30 ADEERN C#CC[C@H](CC=C)C(C)=O 39068724 166034490 /nfs/dbraw/zinc/03/44/90/166034490.db2.gz BQILDBBGUQJUMY-SECBINFHSA-N 0 0 136.194 1.791 10 30 ADEERN C#CC[C@H](O)c1ccc(F)cc1 34540241 166034493 /nfs/dbraw/zinc/03/44/93/166034493.db2.gz WXZKPBYQXSDQGJ-JTQLQIEISA-N 0 0 164.179 1.882 10 30 ADEERN C#CCc1ccc(Cl)cn1 95762410 166034512 /nfs/dbraw/zinc/03/45/12/166034512.db2.gz SBPQLZOGUZVRJB-UHFFFAOYSA-N 0 0 151.596 1.911 10 30 ADEERN C#CC[C@]1(C=O)C=CCCC1 39061772 166034531 /nfs/dbraw/zinc/03/45/31/166034531.db2.gz VWUZJAAHLVZMQT-JTQLQIEISA-N 0 0 148.205 1.935 10 30 ADEERN C#CC[C@H]1CC[C@H](CO)CC1 248205574 166034550 /nfs/dbraw/zinc/03/45/50/166034550.db2.gz AUOSNWRMEZTDNZ-MGCOHNPYSA-N 0 0 152.237 1.808 10 30 ADEERN C#CC[C@H](CC)[C@@H](C)O 43656898 166034611 /nfs/dbraw/zinc/03/46/11/166034611.db2.gz HGMGLEIVEGEDGD-SFYZADRCSA-N 0 0 126.199 1.417 10 30 ADEERN C#CCc1ccc(OC)cn1 95762411 166034639 /nfs/dbraw/zinc/03/46/39/166034639.db2.gz RPFUPFZYWCCKBW-UHFFFAOYSA-N 0 0 147.177 1.266 10 30 ADEERN C#CCc1cccnc1 95642237 166034660 /nfs/dbraw/zinc/03/46/60/166034660.db2.gz YEIHGIZQPJBGNA-UHFFFAOYSA-N 0 0 117.151 1.257 10 30 ADEERN C#CC[C@H](O)c1ccccc1F 62774168 166034692 /nfs/dbraw/zinc/03/46/92/166034692.db2.gz ARYQDLHORJOYPG-JTQLQIEISA-N 0 0 164.179 1.882 10 30 ADEERN C#CCn1c(=O)cnc2ccccc21 41634689 166034709 /nfs/dbraw/zinc/03/47/09/166034709.db2.gz DGKOFMLBEWYZLR-UHFFFAOYSA-N 0 0 184.198 1.030 10 30 ADEERN C#CC[C@]1(C(C)=O)CCCCC1=O 38810363 166034715 /nfs/dbraw/zinc/03/47/15/166034715.db2.gz RQKZOMGMRPGQJW-LLVKDONJSA-N 0 0 178.231 1.728 10 30 ADEERN C#CC[C@H](O)c1ccc(O)c(OC)c1 75421040 166034817 /nfs/dbraw/zinc/03/48/17/166034817.db2.gz DPNJKOIPGPHGKH-VIFPVBQESA-N 0 0 192.214 1.458 10 30 ADEERN C#CC[C@H](N)c1nnc(C(C)(C)C)o1 83341989 166034881 /nfs/dbraw/zinc/03/48/81/166034881.db2.gz GXDRTIXCXIIZQY-ZETCQYMHSA-N 0 0 193.250 1.390 10 30 ADEERN C#CC[C@H](O)c1ccncc1 34539941 166034900 /nfs/dbraw/zinc/03/49/00/166034900.db2.gz HRMRFTFZGIVTLE-VIFPVBQESA-N 0 0 147.177 1.138 10 30 ADEERN C#CC[C@H](O)[C@H](C)C1CC1 21406971 166034915 /nfs/dbraw/zinc/03/49/15/166034915.db2.gz NTJMYKNQHMRWMH-APPZFPTMSA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@H](N)c1nnc(C(=C)C)o1 83340308 166035011 /nfs/dbraw/zinc/03/50/11/166035011.db2.gz ZONUCIIVGBMZMK-ZETCQYMHSA-N 0 0 177.207 1.126 10 30 ADEERN C#CC[C@H](O)c1cccc(O)c1 34638643 166035053 /nfs/dbraw/zinc/03/50/53/166035053.db2.gz YLBNWZFDUYTJER-JTQLQIEISA-N 0 0 162.188 1.449 10 30 ADEERN C#CCc1ccc(C=O)cc1 34122858 166035148 /nfs/dbraw/zinc/03/51/48/166035148.db2.gz UZLXZISQPUIHQT-UHFFFAOYSA-N 0 0 144.173 1.675 10 30 ADEERN C#CCn1c(C)cc2c1CCC[C@@H]2O 41716985 166035170 /nfs/dbraw/zinc/03/51/70/166035170.db2.gz GRWFKIKEQJLCLI-LBPRGKRZSA-N 0 0 189.258 1.799 10 30 ADEERN C#CN1C(=O)OC[C@@H]1C(C)C 38362918 166035178 /nfs/dbraw/zinc/03/51/78/166035178.db2.gz IYQAQSDSUOIYJW-SSDOTTSWSA-N 0 0 153.181 1.054 10 30 ADEERN C#CSCCO[C@@H]1CCCCO1 38283297 166035180 /nfs/dbraw/zinc/03/51/80/166035180.db2.gz GURZAPVSLLQXQD-SECBINFHSA-N 0 0 186.276 1.854 10 30 ADEERN C#CCn1nc2c(c1C)CCC2 39133786 166035199 /nfs/dbraw/zinc/03/51/99/166035199.db2.gz QQMJZBGWYDNART-UHFFFAOYSA-N 0 0 160.220 1.313 10 30 ADEERN C#CCn1nc(C)c(Cl)c1C 50587824 166035230 /nfs/dbraw/zinc/03/52/30/166035230.db2.gz BGTVYRYICRJYQQ-UHFFFAOYSA-N 0 0 168.627 1.787 10 30 ADEERN C#COc1ccccc1C=O 39061582 166035269 /nfs/dbraw/zinc/03/52/69/166035269.db2.gz FVHMICYPBJJKRS-UHFFFAOYSA-N 0 0 146.145 1.469 10 30 ADEERN C#CCn1ncc(=O)c2ccccc21 42012035 166035335 /nfs/dbraw/zinc/03/53/35/166035335.db2.gz CDULYKATSLGHPS-UHFFFAOYSA-N 0 0 184.198 1.030 10 30 ADEERN C#CCn1c(C=O)nc2ccccc21 34454324 166035345 /nfs/dbraw/zinc/03/53/45/166035345.db2.gz ZCIFDFIUYYOGPO-UHFFFAOYSA-N 0 0 184.198 1.482 10 30 ADEERN C#CCn1ccc2ccccc2c1=O 34384145 166035350 /nfs/dbraw/zinc/03/53/50/166035350.db2.gz KOZJGHVVRNSSIZ-UHFFFAOYSA-N 0 0 183.210 1.635 10 30 ADEERN C#CSCCO[C@H]1CCCCO1 38283298 166035404 /nfs/dbraw/zinc/03/54/04/166035404.db2.gz GURZAPVSLLQXQD-VIFPVBQESA-N 0 0 186.276 1.854 10 30 ADEERN C#CN(C(=O)OC)c1ccccc1 39139492 166035416 /nfs/dbraw/zinc/03/54/16/166035416.db2.gz IIZJWALIZJOSPB-UHFFFAOYSA-N 0 0 175.187 1.850 10 30 ADEERN C#CCn1c(C)c(C)c(C#N)c1N 95952644 166035441 /nfs/dbraw/zinc/03/54/41/166035441.db2.gz OMVPWHYFDJDTIW-UHFFFAOYSA-N 0 0 173.219 1.192 10 30 ADEERN C#CCn1c(C)cc(=O)c2ccccc21 404911 166035459 /nfs/dbraw/zinc/03/54/59/166035459.db2.gz LEYPNSJUEHHOLE-UHFFFAOYSA-N 0 0 197.237 1.943 10 30 ADEERN C#CCn1ccc2c1CCC[C@H]2O 41717004 166035463 /nfs/dbraw/zinc/03/54/63/166035463.db2.gz MRPBECCGONPVKK-LLVKDONJSA-N 0 0 175.231 1.491 10 30 ADEERN C#CCn1nc(C)c2c1CCC2 39133785 166035508 /nfs/dbraw/zinc/03/55/08/166035508.db2.gz HGCJKUNCIWYTDR-UHFFFAOYSA-N 0 0 160.220 1.313 10 30 ADEERN C#CCn1ccc2c1CCC[C@@H]2O 41717000 166035548 /nfs/dbraw/zinc/03/55/48/166035548.db2.gz MRPBECCGONPVKK-NSHDSACASA-N 0 0 175.231 1.491 10 30 ADEERN C#CCn1ccc(=O)c2ccccc21 43373687 166035580 /nfs/dbraw/zinc/03/55/80/166035580.db2.gz CYGUXJAGDFIKPT-UHFFFAOYSA-N 0 0 183.210 1.635 10 30 ADEERN C#CCn1c(C)cc2c1CCC[C@H]2O 41716988 166035650 /nfs/dbraw/zinc/03/56/50/166035650.db2.gz GRWFKIKEQJLCLI-GFCCVEGCSA-N 0 0 189.258 1.799 10 30 ADEERN C#CCn1cnc(-c2cccnc2)c1N 104907650 166035737 /nfs/dbraw/zinc/03/57/37/166035737.db2.gz GFFQVCTVRHBVKY-UHFFFAOYSA-N 0 0 198.229 1.161 10 30 ADEERN C#CCn1ccnc1C(C)C 42012019 166035747 /nfs/dbraw/zinc/03/57/47/166035747.db2.gz HVAHKBPHSFRVAC-UHFFFAOYSA-N 0 0 148.209 1.640 10 30 ADEERN C#CCn1ncc2ccccc21 39189770 166035765 /nfs/dbraw/zinc/03/57/65/166035765.db2.gz YCHNWJUHMFZPIG-UHFFFAOYSA-N 0 0 156.188 1.670 10 30 ADEERN C#CN1C(=O)OC[C@H]1C(C)C 138737901 166035773 /nfs/dbraw/zinc/03/57/73/166035773.db2.gz IYQAQSDSUOIYJW-ZETCQYMHSA-N 0 0 153.181 1.054 10 30 ADEERN C#CCn1c(NC)nc2ccccc21 75416238 166035797 /nfs/dbraw/zinc/03/57/97/166035797.db2.gz XZGIUBXWHAVFOI-UHFFFAOYSA-N 0 0 185.230 1.711 10 30 ADEERN C#CCn1c(C)cc2c1CCCC2=O 41706833 166035832 /nfs/dbraw/zinc/03/58/32/166035832.db2.gz GTMMJCCNHVDEDY-UHFFFAOYSA-N 0 0 187.242 1.949 10 30 ADEERN C#CCn1c(=O)sc2ccccc21 39118967 166035848 /nfs/dbraw/zinc/03/58/48/166035848.db2.gz BQXFRBURJCDRLY-UHFFFAOYSA-N 0 0 189.239 1.696 10 30 ADEERN C#CCn1c(N(C)C)nc2ccccc21 95924330 166035852 /nfs/dbraw/zinc/03/58/52/166035852.db2.gz GLFFEMKEYVLFNI-UHFFFAOYSA-N 0 0 199.257 1.736 10 30 ADEERN C#CCn1ccc2c(Cl)ncnc21 40847989 166035865 /nfs/dbraw/zinc/03/58/65/166035865.db2.gz LVYSXDGSKIVICS-UHFFFAOYSA-N 0 0 191.621 1.718 10 30 ADEERN C#CCn1ccc2c1CCCC2=O 41706836 166035885 /nfs/dbraw/zinc/03/58/85/166035885.db2.gz LPZDOJWNLIBIHQ-UHFFFAOYSA-N 0 0 173.215 1.640 10 30 ADEERN C#COC(=O)c1ccccc1 34615554 166035965 /nfs/dbraw/zinc/03/59/65/166035965.db2.gz OUXAMGADSWZSFV-UHFFFAOYSA-N 0 0 146.145 1.434 10 30 ADEERN C#CCn1c(N)cc2ccccc2c1=O 36333681 166036120 /nfs/dbraw/zinc/03/61/20/166036120.db2.gz FQBZMVAWBGSFPM-UHFFFAOYSA-N 0 0 198.225 1.217 10 30 ADEERN C#C[C@@H](OC(N)=O)C1CCCCC1 3598521 166036440 /nfs/dbraw/zinc/03/64/40/166036440.db2.gz SZRPREBYFLNHLL-SECBINFHSA-N 0 0 181.235 1.664 10 30 ADEERN C#C[C@@H]1C=CC=CN1C(=O)OCC 39139060 166036453 /nfs/dbraw/zinc/03/64/53/166036453.db2.gz LXAUJPAMFZJDJH-SECBINFHSA-N 0 0 177.203 1.530 10 30 ADEERN C#C[C@@]1(C)OC(C)(C)O[C@H]1C 196360347 166036493 /nfs/dbraw/zinc/03/64/93/166036493.db2.gz YXFYHRQFQYGSOP-IONNQARKSA-N 0 0 154.209 1.550 10 30 ADEERN C#C[C@@](C)(CCC)OC(N)=O 17781423 166036510 /nfs/dbraw/zinc/03/65/10/166036510.db2.gz PMYTUZBDEMUVIG-QMMMGPOBSA-N 0 0 155.197 1.274 10 30 ADEERN C#C[C@@]1(C)CCC/C1=N/O 100184474 166036519 /nfs/dbraw/zinc/03/65/19/166036519.db2.gz HOSPKUOFWSKYRL-FZGDARCMSA-N 0 0 137.182 1.640 10 30 ADEERN C#C[C@@]1(C)COC(C)(C)O1 34478664 166036557 /nfs/dbraw/zinc/03/65/57/166036557.db2.gz IGTOTVQSFSXJIN-QMMMGPOBSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@@](C)(O)c1sccc1C 83053181 166036573 /nfs/dbraw/zinc/03/65/73/166036573.db2.gz NQHGFRDQOSQWSG-SECBINFHSA-N 0 0 166.245 1.897 10 30 ADEERN C#C[C@@]1(O)[C@@H](C)C(C)(C)OC1(C)C 62719235 166036606 /nfs/dbraw/zinc/03/66/06/166036606.db2.gz COTZHTSQSQVUOM-GZMMTYOYSA-N 0 0 182.263 1.574 10 30 ADEERN C#C[C@@H]1CC(=O)C=C(OC)C1 39049881 166036614 /nfs/dbraw/zinc/03/66/14/166036614.db2.gz GJMJVIQLBCULGK-SSDOTTSWSA-N 0 0 150.177 1.129 10 30 ADEERN C#C[C@@]1(C)O[C@H](C)OC1(C)C 197211773 166036653 /nfs/dbraw/zinc/03/66/53/166036653.db2.gz SNJGKYRYOHGDDY-VXNVDRBHSA-N 0 0 154.209 1.550 10 30 ADEERN C#C[C@@](O)(/C=C/Cl)CC 267 166036669 /nfs/dbraw/zinc/03/66/69/166036669.db2.gz ZEHYJZXQEQOSON-XPPMVYLVSA-N 0 0 144.601 1.513 10 30 world ADEERN C#C[C@H](C)OCC#CCC 238175146 166036674 /nfs/dbraw/zinc/03/66/74/166036674.db2.gz SJVPVHWWZPGIIT-VIFPVBQESA-N 0 0 136.194 1.438 10 30 ADEERN C#C[C@@]1(C)CCC=C(C)C1=O 39049702 166036691 /nfs/dbraw/zinc/03/66/91/166036691.db2.gz WPPYKGOWSOBGEJ-JTQLQIEISA-N 0 0 148.205 1.935 10 30 ADEERN C#C[C@@H]1CCC[C@H](OC)O1 39049502 166036716 /nfs/dbraw/zinc/03/67/16/166036716.db2.gz NTGGPPNELOVELW-HTQZYQBOSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@H](C)/N=C\c1cc(C)on1 39113113 166036742 /nfs/dbraw/zinc/03/67/42/166036742.db2.gz PXFAJZXJUYMWGR-LOBLAWFCSA-N 0 0 162.192 1.424 10 30 ADEERN C#C[C@H](C)OC(=O)c1ccccc1N 39083436 166036786 /nfs/dbraw/zinc/03/67/86/166036786.db2.gz GRHFTRSRFDUKGL-QMMMGPOBSA-N 0 0 189.214 1.447 10 30 ADEERN C#C[C@@H]1CC=CC[C@H]1[N+](=O)[O-] 39048819 166036803 /nfs/dbraw/zinc/03/68/03/166036803.db2.gz BYGIYKCKKVTOOL-HTQZYQBOSA-N 0 0 151.165 1.231 10 30 ADEERN C#C[C@H](CCC)CCO 37628764 166036807 /nfs/dbraw/zinc/03/68/07/166036807.db2.gz NGGLKCUDRSEGSF-MRVPVSSYSA-N 0 0 126.199 1.418 10 30 ADEERN C#C[C@@H]1C[C@H]2CC[C@@H]1C2=O 39049150 166036876 /nfs/dbraw/zinc/03/68/76/166036876.db2.gz YUAMGYASLSTFFK-PRJMDXOYSA-N 0 0 134.178 1.235 10 30 ADEERN C#C[C@@]1(C)C=CC(=O)CC1 39049110 166036879 /nfs/dbraw/zinc/03/68/79/166036879.db2.gz CLCVLGLTDIQURP-VIFPVBQESA-N 0 0 134.178 1.545 10 30 ADEERN C#C[C@@H]1CCC[C@@H](OC)O1 39049500 166036918 /nfs/dbraw/zinc/03/69/18/166036918.db2.gz NTGGPPNELOVELW-SFYZADRCSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@@H]1CC(C(C)=O)=C(C)O1 39049909 166036985 /nfs/dbraw/zinc/03/69/85/166036985.db2.gz GCFDUENSDPVSFP-MRVPVSSYSA-N 0 0 150.177 1.272 10 30 ADEERN C#C[C@@H]1C[C@H]1OC(C)(C)C 39049382 166036993 /nfs/dbraw/zinc/03/69/93/166036993.db2.gz ZFJQSMGUIRPQKX-HTQZYQBOSA-N 0 0 138.210 1.823 10 30 ADEERN C#C[C@@]12CCC[C@@H]1CN=N2 39049163 166037011 /nfs/dbraw/zinc/03/70/11/166037011.db2.gz FVQOYWXAKHDTFS-HTQZYQBOSA-N 0 0 134.182 1.624 10 30 ADEERN C#C[C@@H]1C[C@H]1OCCCC 19069855 166037110 /nfs/dbraw/zinc/03/71/10/166037110.db2.gz RNSDBKOXSMYEFY-RKDXNWHRSA-N 0 0 138.210 1.825 10 30 ADEERN C#C[C@@H]1CN(c2ccccc2)C(=O)O1 39294094 166037117 /nfs/dbraw/zinc/03/71/17/166037117.db2.gz QBMPYPZHCDCGJL-SNVBAGLBSA-N 0 0 187.198 1.645 10 30 ADEERN C#C[C@H](C#CC(=C)C)N(C)C 39079710 166037173 /nfs/dbraw/zinc/03/71/73/166037173.db2.gz QTKIWKQGKQAVEE-SNVBAGLBSA-N 0 0 147.221 1.129 10 30 ADEERN C#C[C@@H]1CC=CC[C@@H]1[N+](=O)[O-] 39048815 166037185 /nfs/dbraw/zinc/03/71/85/166037185.db2.gz BYGIYKCKKVTOOL-SFYZADRCSA-N 0 0 151.165 1.231 10 30 ADEERN C#C[C@@]1(O)CC[C@@H]1C=C(C)C 39049821 166037207 /nfs/dbraw/zinc/03/72/07/166037207.db2.gz XAALLZUKKAOHGA-NXEZZACHSA-N 0 0 150.221 1.727 10 30 ADEERN C#C[C@@]1(O)[C@H](C)C(C)(C)OC1(C)C 62719232 166037226 /nfs/dbraw/zinc/03/72/26/166037226.db2.gz COTZHTSQSQVUOM-LDYMZIIASA-N 0 0 182.263 1.574 10 30 ADEERN C#C[C@@H]1CCc2cccnc21 24324299 166037271 /nfs/dbraw/zinc/03/72/71/166037271.db2.gz HMKTWJDRMPNZGE-MRVPVSSYSA-N 0 0 143.189 1.745 10 30 ADEERN C#C[C@H](C)n1ncc2ccc(N)cc21 89197486 166037313 /nfs/dbraw/zinc/03/73/13/166037313.db2.gz MJANDNYYYMUFFG-QMMMGPOBSA-N 0 0 185.230 1.813 10 30 ADEERN C#C[C@@H]1O[C@H]1c1ccccc1 36419694 166037347 /nfs/dbraw/zinc/03/73/47/166037347.db2.gz VQMLIYNSAGLXAT-UWVGGRQHSA-N 0 0 144.173 1.760 10 30 ADEERN C#C[C@@]1(Cl)[C@@H](C)[C@H]1C 100050100 166037370 /nfs/dbraw/zinc/03/73/70/166037370.db2.gz WDVYSBBDWGZEAZ-ZMONIFLSSA-N 0 0 128.602 1.883 10 30 ADEERN C#C[C@@](C)(O)C1(C)CC1 32157303 166037380 /nfs/dbraw/zinc/03/73/80/166037380.db2.gz MWOFUOAWMMDAHZ-MRVPVSSYSA-N 0 0 124.183 1.171 10 30 ADEERN C#C[C@@H]1[C@@H](C=C)N1C(C)(C)C 39049755 166037434 /nfs/dbraw/zinc/03/74/34/166037434.db2.gz GHRSMMXIUOGTCU-RUZZIDMASA-N 0 0 149.237 1.657 10 30 ADEERN C#C[C@@H]1C[C@H](C(C)C)NC(=O)O1 39104167 166037461 /nfs/dbraw/zinc/03/74/61/166037461.db2.gz RKQSCOKGKSPHLU-HTQZYQBOSA-N 0 0 167.208 1.143 10 30 ADEERN C#C[C@@]12CCC[C@H]1CN=N2 39049167 166037475 /nfs/dbraw/zinc/03/74/75/166037475.db2.gz FVQOYWXAKHDTFS-JGVFFNPUSA-N 0 0 134.182 1.624 10 30 ADEERN C#C[C@@H]1CCCC[C@@]1(O)C#C 39049648 166037477 /nfs/dbraw/zinc/03/74/77/166037477.db2.gz LPYJFLQJJQHFAB-ZJUUUORDSA-N 0 0 148.205 1.174 10 30 ADEERN C#C[C@@H]1CCCCCN1C(C)=O 39071786 166037535 /nfs/dbraw/zinc/03/75/35/166037535.db2.gz ZCWSFIIJZBUQQQ-SNVBAGLBSA-N 0 0 165.236 1.411 10 30 ADEERN C#C[C@@]1(C)CCCCC1=O 39049300 166037565 /nfs/dbraw/zinc/03/75/65/166037565.db2.gz CSUBVVBEOVMRMR-VIFPVBQESA-N 0 0 136.194 1.769 10 30 ADEERN C#C[C@@H]1CC=C(C)C(=O)C1 39049147 166037590 /nfs/dbraw/zinc/03/75/90/166037590.db2.gz QFXRNMNUTCMKIF-MRVPVSSYSA-N 0 0 134.178 1.545 10 30 ADEERN C#C[C@@H]1CCC[C@H]1C(C)=O 39049227 166037614 /nfs/dbraw/zinc/03/76/14/166037614.db2.gz IRVCGZWYHYJZTB-BDAKNGLRSA-N 0 0 136.194 1.625 10 30 ADEERN C#C[C@@H]1CCCN1C(=O)CC 39048777 166037688 /nfs/dbraw/zinc/03/76/88/166037688.db2.gz JIGYSSHLFFNIAH-MRVPVSSYSA-N 0 0 151.209 1.021 10 30 ADEERN C#C[C@@](O)(c1cncnc1)C(C)(C)C 95092934 166037837 /nfs/dbraw/zinc/03/78/37/166037837.db2.gz PVJSBRHGTBGBRR-LLVKDONJSA-N 0 0 190.246 1.344 10 30 ADEERN C#C[C@@]1(C)O[C@@H](C)OC1(C)C 197211788 166037853 /nfs/dbraw/zinc/03/78/53/166037853.db2.gz SNJGKYRYOHGDDY-IONNQARKSA-N 0 0 154.209 1.550 10 30 ADEERN C#C[C@@H]1C=CC=NN1C(=O)OCC 39139072 166037859 /nfs/dbraw/zinc/03/78/59/166037859.db2.gz UFGDBDCHFARDTL-MRVPVSSYSA-N 0 0 178.191 1.002 10 30 ADEERN C#C[C@@H]1CCCCC(=O)C1 39049228 166037933 /nfs/dbraw/zinc/03/79/33/166037933.db2.gz LXMDZJYIYVSWTH-MRVPVSSYSA-N 0 0 136.194 1.769 10 30 ADEERN C#C[C@H](C)CC(C)=O 39067027 166037998 /nfs/dbraw/zinc/03/79/98/166037998.db2.gz YDDORDUHFZIVCR-LURJTMIESA-N 0 0 110.156 1.235 10 30 ADEERN C#C[C@@H]1Cc2cc(C)sc2C(=[NH2+])N1 25983152 166038014 /nfs/dbraw/zinc/03/80/14/166038014.db2.gz YZFZKTWAMLXSPG-MRVPVSSYSA-N 0 0 190.271 1.320 10 30 ADEERN C#C[C@@]1(C)CN1C(C)(C)C 39049403 166038039 /nfs/dbraw/zinc/03/80/39/166038039.db2.gz XIJPTCLLLYAZJK-RGURZIINSA-N 0 0 137.226 1.492 10 30 ADEERN C#C[C@@H]1CCCC[C@]1(O)C#C 39049646 166038087 /nfs/dbraw/zinc/03/80/87/166038087.db2.gz LPYJFLQJJQHFAB-NXEZZACHSA-N 0 0 148.205 1.174 10 30 ADEERN C#C[C@@]1(O)CC(C)(C)OC1(C)C 2014832 166038157 /nfs/dbraw/zinc/03/81/57/166038157.db2.gz IFTDFENRDYQEEN-SNVBAGLBSA-N 0 0 168.236 1.328 10 30 ADEERN C#C[C@@]1(C)OC(C)(C)O[C@@H]1C 196360335 166038171 /nfs/dbraw/zinc/03/81/71/166038171.db2.gz YXFYHRQFQYGSOP-VXNVDRBHSA-N 0 0 154.209 1.550 10 30 ADEERN C#C[C@@H]1O[C@@H]1c1ccccc1 38220233 166038196 /nfs/dbraw/zinc/03/81/96/166038196.db2.gz VQMLIYNSAGLXAT-VHSXEESVSA-N 0 0 144.173 1.760 10 30 ADEERN C#C[C@@]1(C)C=CC2(CC1)OCCO2 137443064 166038215 /nfs/dbraw/zinc/03/82/15/166038215.db2.gz DMQIRQOKOMWGRF-JTQLQIEISA-N 0 0 178.231 1.719 10 30 ADEERN C#C[C@@H]1OCCC(C)(C)O1 39049477 166038218 /nfs/dbraw/zinc/03/82/18/166038218.db2.gz LLXWUIPMSFJKDR-SSDOTTSWSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@@]1(O)CC[C@H]1C=C(C)C 39049819 166038226 /nfs/dbraw/zinc/03/82/26/166038226.db2.gz XAALLZUKKAOHGA-VHSXEESVSA-N 0 0 150.221 1.727 10 30 ADEERN C#C[C@@]1(O)CCCC=C1C 62715335 166038240 /nfs/dbraw/zinc/03/82/40/166038240.db2.gz ZOBVUJSNMGWIMG-SECBINFHSA-N 0 0 136.194 1.481 10 30 ADEERN C#C[C@@H]1Cc2sccc2C(=[NH2+])N1 25983003 166038257 /nfs/dbraw/zinc/03/82/57/166038257.db2.gz NNUPDBFRVPMTCH-ZCFIWIBFSA-N 0 0 176.244 1.011 10 30 ADEERN C#C[C@]1(O)CC(C)(C)OC1(C)C 2014831 166038372 /nfs/dbraw/zinc/03/83/72/166038372.db2.gz IFTDFENRDYQEEN-JTQLQIEISA-N 0 0 168.236 1.328 10 30 ADEERN C#C[C@H](NC(C)=O)c1ccccc1C 39126354 166038392 /nfs/dbraw/zinc/03/83/92/166038392.db2.gz HNDMCTRQLIDLIK-LBPRGKRZSA-N 0 0 187.242 1.805 10 30 ADEERN C#C[C@]1(C)CN1C(C)(C)C 39049404 166038430 /nfs/dbraw/zinc/03/84/30/166038430.db2.gz XIJPTCLLLYAZJK-YHMJZVADSA-N 0 0 137.226 1.492 10 30 ADEERN C#C[C@](C)(CCC)OC(N)=O 17781428 166038464 /nfs/dbraw/zinc/03/84/64/166038464.db2.gz PMYTUZBDEMUVIG-MRVPVSSYSA-N 0 0 155.197 1.274 10 30 ADEERN C#C[C@H]1CC=CC[C@H]1[N+](=O)[O-] 39048821 166038506 /nfs/dbraw/zinc/03/85/06/166038506.db2.gz BYGIYKCKKVTOOL-JGVFFNPUSA-N 0 0 151.165 1.231 10 30 ADEERN C#C[C@]1(C)OC(C)(C)O[C@H]1C 196360361 166038520 /nfs/dbraw/zinc/03/85/20/166038520.db2.gz YXFYHRQFQYGSOP-CBAPKCEASA-N 0 0 154.209 1.550 10 30 ADEERN C#C[C@H](O)c1ccc(C=O)cc1 39060520 166038522 /nfs/dbraw/zinc/03/85/22/166038522.db2.gz NMMBVNXSEIEVPD-JTQLQIEISA-N 0 0 160.172 1.166 10 30 ADEERN C#C[C@H]1CC=C(C)C(=O)C1 39049145 166038542 /nfs/dbraw/zinc/03/85/42/166038542.db2.gz QFXRNMNUTCMKIF-QMMMGPOBSA-N 0 0 134.178 1.545 10 30 ADEERN C#C[C@]1(C)CCCCC1=O 39049302 166038553 /nfs/dbraw/zinc/03/85/53/166038553.db2.gz CSUBVVBEOVMRMR-SECBINFHSA-N 0 0 136.194 1.769 10 30 ADEERN C#C[C@H](NC(C)=O)c1ccc(C)cc1 39126175 166038584 /nfs/dbraw/zinc/03/85/84/166038584.db2.gz IIKRHBSMMJMBTF-LBPRGKRZSA-N 0 0 187.242 1.805 10 30 ADEERN C#C[C@H]1CCc2cccnc21 24324304 166038590 /nfs/dbraw/zinc/03/85/90/166038590.db2.gz HMKTWJDRMPNZGE-QMMMGPOBSA-N 0 0 143.189 1.745 10 30 ADEERN C#C[C@](O)(c1cncnc1)C(C)(C)C 95092935 166038607 /nfs/dbraw/zinc/03/86/07/166038607.db2.gz PVJSBRHGTBGBRR-NSHDSACASA-N 0 0 190.246 1.344 10 30 ADEERN C#C[C@]1(C)C=CC(=O)CC1 39049109 166038640 /nfs/dbraw/zinc/03/86/40/166038640.db2.gz CLCVLGLTDIQURP-SECBINFHSA-N 0 0 134.178 1.545 10 30 ADEERN C#C[C@]1(C)C=CC2(CC1)OCCO2 137442992 166038675 /nfs/dbraw/zinc/03/86/75/166038675.db2.gz DMQIRQOKOMWGRF-SNVBAGLBSA-N 0 0 178.231 1.719 10 30 ADEERN C#C[C@H]1O[C@H]1c1ccccc1 39132024 166038732 /nfs/dbraw/zinc/03/87/32/166038732.db2.gz VQMLIYNSAGLXAT-ZJUUUORDSA-N 0 0 144.173 1.760 10 30 ADEERN C#C[C@](C)(C=O)NC(=O)OC(C)(C)C 39091218 166038736 /nfs/dbraw/zinc/03/87/36/166038736.db2.gz RWJZHLYGNXQELX-SNVBAGLBSA-N 0 0 197.234 1.102 10 30 ADEERN C#C[C@](C)(O)c1sccc1C 83053182 166038761 /nfs/dbraw/zinc/03/87/61/166038761.db2.gz NQHGFRDQOSQWSG-VIFPVBQESA-N 0 0 166.245 1.897 10 30 ADEERN C#C[C@H](NCCC)C(F)(F)F 18687647 166038775 /nfs/dbraw/zinc/03/87/75/166038775.db2.gz IWYHJUNTCVFRPD-LURJTMIESA-N 0 0 165.158 1.550 10 30 ADEERN C#C[C@]1(C)O[C@H](C)OC1(C)C 197211797 166038837 /nfs/dbraw/zinc/03/88/37/166038837.db2.gz SNJGKYRYOHGDDY-APPZFPTMSA-N 0 0 154.209 1.550 10 30 ADEERN C#C[C@]1(O)CCCC=C1C 62715337 166038859 /nfs/dbraw/zinc/03/88/59/166038859.db2.gz ZOBVUJSNMGWIMG-VIFPVBQESA-N 0 0 136.194 1.481 10 30 ADEERN C#C[C@H](O)C#CC(C)(C)C 62715320 166038900 /nfs/dbraw/zinc/03/89/00/166038900.db2.gz OQYNGGCAAJJDDW-QMMMGPOBSA-N 0 0 136.194 1.030 10 30 ADEERN C#C[C@H]1C(C)=CC(=O)[C@@H]1C 39049143 166038910 /nfs/dbraw/zinc/03/89/10/166038910.db2.gz GLFMJUKPPGMYAB-SFYZADRCSA-N 0 0 134.178 1.401 10 30 ADEERN C#C[C@H](O)[C@@H]1CC=CCC1 35784036 166038914 /nfs/dbraw/zinc/03/89/14/166038914.db2.gz BBNBBONFRSBWPI-BDAKNGLRSA-N 0 0 136.194 1.337 10 30 ADEERN C#C[C@H]1CCC[C@H](OC)O1 39049498 166038919 /nfs/dbraw/zinc/03/89/19/166038919.db2.gz NTGGPPNELOVELW-JGVFFNPUSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@H]1C[C@H]2CC[C@@H]1[C@@H]2O 39049212 166038980 /nfs/dbraw/zinc/03/89/80/166038980.db2.gz LZYONXZDIFSSQY-UYXSQOIJSA-N 0 0 136.194 1.027 10 30 ADEERN C#C[C@H](O)c1ccc(CC)cc1 34454912 166038982 /nfs/dbraw/zinc/03/89/82/166038982.db2.gz KPWIEMBKLVRLLW-NSHDSACASA-N 0 0 160.216 1.916 10 30 ADEERN C#C[C@H]1[C@@H](C(=O)OC)C1(C)C 39087698 166038987 /nfs/dbraw/zinc/03/89/87/166038987.db2.gz IFUVWLFPQYTZHA-BQBZGAKWSA-N 0 0 152.193 1.065 10 30 ADEERN C#C[C@H]1CCC[C@@H](OC)O1 39049496 166039011 /nfs/dbraw/zinc/03/90/11/166039011.db2.gz NTGGPPNELOVELW-YUMQZZPRSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@H](O)c1ccc(O)cc1 39059112 166039038 /nfs/dbraw/zinc/03/90/38/166039038.db2.gz IQGRDOOZCQXVIC-VIFPVBQESA-N 0 0 148.161 1.059 10 30 ADEERN C#C[C@H](O)c1ccccc1NC(C)=O 39128707 166039127 /nfs/dbraw/zinc/03/91/27/166039127.db2.gz UTHSITQLWKRGCX-NSHDSACASA-N 0 0 189.214 1.312 10 30 ADEERN C#C[C@H]1C[C@H]2C=C[C@@H]1C2=O 39049041 166039162 /nfs/dbraw/zinc/03/91/62/166039162.db2.gz QMCBTHOEBVBHSI-RNJXMRFFSA-N 0 0 132.162 1.011 10 30 ADEERN C#C[C@H]1CC(=O)C=C(OC)C1 39049880 166039175 /nfs/dbraw/zinc/03/91/75/166039175.db2.gz GJMJVIQLBCULGK-ZETCQYMHSA-N 0 0 150.177 1.129 10 30 ADEERN C#C[C@H](O)c1cccc(OC)c1OC 34212804 166039203 /nfs/dbraw/zinc/03/92/03/166039203.db2.gz SFVGIOCAIBDDOH-VIFPVBQESA-N 0 0 192.214 1.370 10 30 ADEERN C#C[C@H]1CCCCCN1C(C)=O 39071784 166039205 /nfs/dbraw/zinc/03/92/05/166039205.db2.gz ZCWSFIIJZBUQQQ-JTQLQIEISA-N 0 0 165.236 1.411 10 30 ADEERN C#C[C@H]1OC(C)(C)O[C@@H]1C 39049453 166039222 /nfs/dbraw/zinc/03/92/22/166039222.db2.gz WMYINBBZTHWKOC-RNFRBKRXSA-N 0 0 140.182 1.160 10 30 ADEERN C#C[C@H]1C=CC=CN1C(=O)OCC 39139058 166039223 /nfs/dbraw/zinc/03/92/23/166039223.db2.gz LXAUJPAMFZJDJH-VIFPVBQESA-N 0 0 177.203 1.530 10 30 ADEERN C#C[C@H]1CC(C(C)=O)=C(C)O1 39049908 166039227 /nfs/dbraw/zinc/03/92/27/166039227.db2.gz GCFDUENSDPVSFP-QMMMGPOBSA-N 0 0 150.177 1.272 10 30 ADEERN C#C[C@H]1CO[C@H](c2ccccc2)O1 38312360 166039240 /nfs/dbraw/zinc/03/92/40/166039240.db2.gz KICXGGIOPOWKSU-QWRGUYRKSA-N 0 0 174.199 1.734 10 30 ADEERN C#C[C@H]1CCC[C@@H](C=O)C1 39049247 166039246 /nfs/dbraw/zinc/03/92/46/166039246.db2.gz BELUCSIOMQCUII-DTWKUNHWSA-N 0 0 136.194 1.625 10 30 ADEERN C#C[C@]1(C)CCC/C1=N/O 100184478 166039247 /nfs/dbraw/zinc/03/92/47/166039247.db2.gz HOSPKUOFWSKYRL-XZZQCUQZSA-N 0 0 137.182 1.640 10 30 ADEERN C#C[C@]1(Cl)[C@@H](C)[C@H]1C 100183698 166039254 /nfs/dbraw/zinc/03/92/54/166039254.db2.gz WDVYSBBDWGZEAZ-KVSKUHBBSA-N 0 0 128.602 1.883 10 30 ADEERN C#C[C@H]1CCCC[C@@]1(O)C#C 39049649 166039255 /nfs/dbraw/zinc/03/92/55/166039255.db2.gz LPYJFLQJJQHFAB-UWVGGRQHSA-N 0 0 148.205 1.174 10 30 ADEERN C#C[C@H]1OCCC(C)(C)O1 39049475 166039266 /nfs/dbraw/zinc/03/92/66/166039266.db2.gz LLXWUIPMSFJKDR-ZETCQYMHSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@H]1Cc2ccsc2C(=N)N1 25979309 166039272 /nfs/dbraw/zinc/03/92/72/166039272.db2.gz ASLZDSGYTVWLOQ-ZETCQYMHSA-N 0 0 176.244 1.011 10 30 ADEERN C#C[C@H](O)CSc1ccccc1 36456010 166039283 /nfs/dbraw/zinc/03/92/83/166039283.db2.gz DUXKVYXYSQNKBJ-VIFPVBQESA-N 0 0 178.256 1.773 10 30 ADEERN C#C[C@]1(C)OCC[C@@H](C)O1 39049503 166039303 /nfs/dbraw/zinc/03/93/03/166039303.db2.gz TVVCHTCAAWABEQ-HTQZYQBOSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@H](O)c1cc(F)cc(F)c1 35975642 166039325 /nfs/dbraw/zinc/03/93/25/166039325.db2.gz VAVGDTPCYXESRF-VIFPVBQESA-N 0 0 168.142 1.631 10 30 ADEERN C#C[C@H](O)CCC(C)C 39167982 166039336 /nfs/dbraw/zinc/03/93/36/166039336.db2.gz LPQDXVNLIUZKKH-QMMMGPOBSA-N 0 0 126.199 1.417 10 30 ADEERN C#C[C@]1(C)CCC=C(C)C1=O 39049701 166039340 /nfs/dbraw/zinc/03/93/40/166039340.db2.gz WPPYKGOWSOBGEJ-SNVBAGLBSA-N 0 0 148.205 1.935 10 30 ADEERN C#C[C@H](O)c1ccc(NC(C)=O)cc1 39126329 166039342 /nfs/dbraw/zinc/03/93/42/166039342.db2.gz UNJWVVJSFUIFBQ-NSHDSACASA-N 0 0 189.214 1.312 10 30 ADEERN C#C[C@H]1C[C@@H]1c1c[nH]cn1 39049021 166039374 /nfs/dbraw/zinc/03/93/74/166039374.db2.gz HFNJFQVCTKLBTE-BQBZGAKWSA-N 0 0 132.166 1.146 10 30 ADEERN C#C[C@H](O)[C@H]1CC=CCC1 35784031 166039411 /nfs/dbraw/zinc/03/94/11/166039411.db2.gz BBNBBONFRSBWPI-IUCAKERBSA-N 0 0 136.194 1.337 10 30 ADEERN C#C[C@H]1[C@@H](C=C)N1C(C)(C)C 39049757 166039437 /nfs/dbraw/zinc/03/94/37/166039437.db2.gz GHRSMMXIUOGTCU-VUHGHZMFSA-N 0 0 149.237 1.657 10 30 ADEERN C#C[C@]1(C)COC(C)(C)O1 39049569 166039476 /nfs/dbraw/zinc/03/94/76/166039476.db2.gz IGTOTVQSFSXJIN-MRVPVSSYSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@H](O)CC1CCCCC1 34259742 166039489 /nfs/dbraw/zinc/03/94/89/166039489.db2.gz KKAIQVLSRFYLKK-JTQLQIEISA-N 0 0 152.237 1.951 10 30 ADEERN C#C[C@](C)(O)C1(C)CC1 32157307 166039592 /nfs/dbraw/zinc/03/95/92/166039592.db2.gz MWOFUOAWMMDAHZ-QMMMGPOBSA-N 0 0 124.183 1.171 10 30 ADEERN C#C[C@H]1CO[C@@H](c2ccccc2)O1 38324965 166039632 /nfs/dbraw/zinc/03/96/32/166039632.db2.gz KICXGGIOPOWKSU-WDEREUQCSA-N 0 0 174.199 1.734 10 30 ADEERN C#C[C@]1(C)O[C@@H](C)OC1(C)C 197211809 166039641 /nfs/dbraw/zinc/03/96/41/166039641.db2.gz SNJGKYRYOHGDDY-CBAPKCEASA-N 0 0 154.209 1.550 10 30 ADEERN C#C[C@H](O)c1c(F)cccc1F 34363316 166039646 /nfs/dbraw/zinc/03/96/46/166039646.db2.gz CIBMTAAXRLQQOC-QMMMGPOBSA-N 0 0 168.142 1.631 10 30 ADEERN C#C[C@H]1CN(c2ccccc2)C(=O)O1 39294096 166039678 /nfs/dbraw/zinc/03/96/78/166039678.db2.gz QBMPYPZHCDCGJL-JTQLQIEISA-N 0 0 187.198 1.645 10 30 ADEERN C#C[C@H](O)c1csc(C)n1 39134705 166039702 /nfs/dbraw/zinc/03/97/02/166039702.db2.gz HPUFEQFDYOHESQ-ZETCQYMHSA-N 0 0 153.206 1.118 10 30 ADEERN C#C[C@H]1C[C@H](C(C)C)NC(=O)O1 39104166 166039708 /nfs/dbraw/zinc/03/97/08/166039708.db2.gz RKQSCOKGKSPHLU-JGVFFNPUSA-N 0 0 167.208 1.143 10 30 ADEERN C#C[C@H](O)c1ccc2c(c1)OCO2 36438107 166039725 /nfs/dbraw/zinc/03/97/25/166039725.db2.gz CDLISZQDFZDWQT-QMMMGPOBSA-N 0 0 176.171 1.082 10 30 ADEERN C#C[C@H]1C(C)=CC(=O)[C@H]1C 39049138 166039748 /nfs/dbraw/zinc/03/97/48/166039748.db2.gz GLFMJUKPPGMYAB-YUMQZZPRSA-N 0 0 134.178 1.401 10 30 ADEERN C#C[C@H](O)c1cccs1 39369747 166039754 /nfs/dbraw/zinc/03/97/54/166039754.db2.gz HAKCCTKIFUQXHM-LURJTMIESA-N 0 0 138.191 1.415 10 30 ADEERN C#C[C@H]1CCCC[C@]1(O)C#C 39049647 166039853 /nfs/dbraw/zinc/03/98/53/166039853.db2.gz LPYJFLQJJQHFAB-VHSXEESVSA-N 0 0 148.205 1.174 10 30 ADEERN C#C[C@H]1C[C@H]1OCCCC 19069851 166039862 /nfs/dbraw/zinc/03/98/62/166039862.db2.gz RNSDBKOXSMYEFY-DTWKUNHWSA-N 0 0 138.210 1.825 10 30 ADEERN C#C[C@H]1C[C@H]1OC(C)(C)C 39049383 166039870 /nfs/dbraw/zinc/03/98/70/166039870.db2.gz ZFJQSMGUIRPQKX-JGVFFNPUSA-N 0 0 138.210 1.823 10 30 ADEERN C#C[C@](O)(/C=C/Cl)CC 897283 166039899 /nfs/dbraw/zinc/03/98/99/166039899.db2.gz ZEHYJZXQEQOSON-WEWAHIQMSA-N 0 0 144.601 1.513 10 30 world ADEERN C#C[C@H]1C=CC=NN1C(=O)OCC 39139073 166039914 /nfs/dbraw/zinc/03/99/14/166039914.db2.gz UFGDBDCHFARDTL-QMMMGPOBSA-N 0 0 178.191 1.002 10 30 ADEERN C#C[C@H](NC(C)=O)c1cccc(C)c1 39126355 166039979 /nfs/dbraw/zinc/03/99/79/166039979.db2.gz AUPVBILMLZZDHB-LBPRGKRZSA-N 0 0 187.242 1.805 10 30 ADEERN C#C[C@H]1C[C@H]2CC[C@@H]1C2=O 39049152 166040022 /nfs/dbraw/zinc/04/00/22/166040022.db2.gz YUAMGYASLSTFFK-RNJXMRFFSA-N 0 0 134.178 1.235 10 30 ADEERN C#C[C@]1(C)OC(C)(C)O[C@@H]1C 196360356 166040023 /nfs/dbraw/zinc/04/00/23/166040023.db2.gz YXFYHRQFQYGSOP-APPZFPTMSA-N 0 0 154.209 1.550 10 30 ADEERN C#C[C@H](O)/C=C/c1ccccc1 5725068 166040060 /nfs/dbraw/zinc/04/00/60/166040060.db2.gz FZGJGBSLOXLHAL-FBOQAHMBSA-N 0 0 158.200 1.694 10 30 ADEERN C#C[C@H]1O[C@@H]1c1ccccc1 39132025 166040067 /nfs/dbraw/zinc/04/00/67/166040067.db2.gz VQMLIYNSAGLXAT-NXEZZACHSA-N 0 0 144.173 1.760 10 30 ADEERN C#C[C@H]1CCCCC(=O)C1 39049229 166040074 /nfs/dbraw/zinc/04/00/74/166040074.db2.gz LXMDZJYIYVSWTH-QMMMGPOBSA-N 0 0 136.194 1.769 10 30 ADEERN C#C[C@H]1CC=CC[C@@H]1[N+](=O)[O-] 39048817 166040079 /nfs/dbraw/zinc/04/00/79/166040079.db2.gz BYGIYKCKKVTOOL-YUMQZZPRSA-N 0 0 151.165 1.231 10 30 ADEERN C#C[C@H](OC(N)=O)C1CCCCC1 31601092 166040101 /nfs/dbraw/zinc/04/01/01/166040101.db2.gz SZRPREBYFLNHLL-VIFPVBQESA-N 0 0 181.235 1.664 10 30 ADEERN C#C[C@H](O)c1cccc(OC)c1 79316373 166040109 /nfs/dbraw/zinc/04/01/09/166040109.db2.gz RNULYPCVVHDEFF-JTQLQIEISA-N 0 0 162.188 1.362 10 30 ADEERN C#Cc1cc(F)c(N)cc1F 36533531 166040263 /nfs/dbraw/zinc/04/02/63/166040263.db2.gz GBMBFEDAMSUJLD-UHFFFAOYSA-N 0 0 153.131 1.528 10 30 ADEERN C#Cc1c(OC)cc(OC)cc1OC 406386 166040269 /nfs/dbraw/zinc/04/02/69/166040269.db2.gz BZPCPFPUKMTTAA-UHFFFAOYSA-N 0 0 192.214 1.694 10 30 ADEERN C#Cc1ccc(NC(C)=O)c(F)c1 36533522 166040280 /nfs/dbraw/zinc/04/02/80/166040280.db2.gz JUUBIPACUFTENW-UHFFFAOYSA-N 0 0 177.178 1.765 10 30 ADEERN C#Cc1cc(C#C)cc(C=O)c1 39062670 166040283 /nfs/dbraw/zinc/04/02/83/166040283.db2.gz SHASLAOFDLIIRK-UHFFFAOYSA-N 0 0 154.168 1.462 10 30 ADEERN C#Cc1c(C)cc(=O)oc1C 39049683 166040350 /nfs/dbraw/zinc/04/03/50/166040350.db2.gz DQNYBCWKLMFMOE-UHFFFAOYSA-N 0 0 148.161 1.238 10 30 ADEERN C#Cc1c(C)coc1C=O 19057799 166040358 /nfs/dbraw/zinc/04/03/58/166040358.db2.gz AKMQRCGQNNAOON-UHFFFAOYSA-N 0 0 134.134 1.382 10 30 ADEERN C#Cc1cc(C)ccc1O 38948648 166040399 /nfs/dbraw/zinc/04/03/99/166040399.db2.gz YGIBPZOCPTYZCL-UHFFFAOYSA-N 0 0 132.162 1.682 10 30 ADEERN C#Cc1ccc(-n2cnc(C)c2)nc1 146956717 166040402 /nfs/dbraw/zinc/04/04/02/166040402.db2.gz YBGQDCAZGBMGJT-UHFFFAOYSA-N 0 0 183.214 1.557 10 30 ADEERN C#Cc1cc(O)ccc1O 39049120 166040426 /nfs/dbraw/zinc/04/04/26/166040426.db2.gz QDKKMBYDKIBAME-UHFFFAOYSA-N 0 0 134.134 1.079 10 30 ADEERN C#Cc1cc(N(C)C)cc(C#C)n1 90628057 166040446 /nfs/dbraw/zinc/04/04/46/166040446.db2.gz JXTJSMAFIRNHPU-UHFFFAOYSA-N 0 0 170.215 1.110 10 30 ADEERN C#C[C@]12CCC[C@@H]1CN=N2 39049165 166040488 /nfs/dbraw/zinc/04/04/88/166040488.db2.gz FVQOYWXAKHDTFS-SFYZADRCSA-N 0 0 134.182 1.624 10 30 ADEERN C#Cc1ccc(CC)cn1 39048993 166040501 /nfs/dbraw/zinc/04/05/01/166040501.db2.gz PBDJEUYWOQFBFC-UHFFFAOYSA-N 0 0 131.178 1.625 10 30 ADEERN C#Cc1c(C)c(C=O)n(C)c1C 34722902 166040527 /nfs/dbraw/zinc/04/05/27/166040527.db2.gz OARHPMLAZCVXST-UHFFFAOYSA-N 0 0 161.204 1.436 10 30 ADEERN C#Cc1cc(OC)ccc1O 39049697 166040545 /nfs/dbraw/zinc/04/05/45/166040545.db2.gz XZEUTVRVSFCIKW-UHFFFAOYSA-N 0 0 148.161 1.382 10 30 ADEERN C#Cc1cc(F)ccc1OCOC 39090058 166040564 /nfs/dbraw/zinc/04/05/64/166040564.db2.gz MPXOXJRTASNEOF-UHFFFAOYSA-N 0 0 180.178 1.790 10 30 ADEERN C#Cc1cc(F)c(OC)cc1F 36533576 166040581 /nfs/dbraw/zinc/04/05/81/166040581.db2.gz VDFGWEZCXGSRHY-UHFFFAOYSA-N 0 0 168.142 1.955 10 30 ADEERN C#Cc1ccc(C=O)cc1OC 39017384 166040590 /nfs/dbraw/zinc/04/05/90/166040590.db2.gz AMBBYARRGQRQOW-UHFFFAOYSA-N 0 0 160.172 1.489 10 30 ADEERN C#Cc1cc(C=O)cc(C=O)c1 39063186 166040621 /nfs/dbraw/zinc/04/06/21/166040621.db2.gz BYZDVHVYWADRID-UHFFFAOYSA-N 0 0 158.156 1.293 10 30 ADEERN C#C[C@]1(O)C[C@H]2CCC[C@@H]21 39049187 166040737 /nfs/dbraw/zinc/04/07/37/166040737.db2.gz OOIUPOAWSDRRAQ-VGMNWLOBSA-N 0 0 136.194 1.171 10 30 ADEERN C#Cc1cc(C)nnc1C 39049059 166040803 /nfs/dbraw/zinc/04/08/03/166040803.db2.gz WPYKYGMCRDAOOF-UHFFFAOYSA-N 0 0 132.166 1.075 10 30 ADEERN C#Cc1cc(C)cc(C)n1 39048992 166040816 /nfs/dbraw/zinc/04/08/16/166040816.db2.gz KCXWYJUGTSUPPB-UHFFFAOYSA-N 0 0 131.178 1.680 10 30 ADEERN C#Cc1ccc(F)cc1OCOC 39090027 166040825 /nfs/dbraw/zinc/04/08/25/166040825.db2.gz XFISOXHJPNIBDN-UHFFFAOYSA-N 0 0 180.178 1.790 10 30 ADEERN C#Cc1cc(F)ccc1CO 34599027 166040836 /nfs/dbraw/zinc/04/08/36/166040836.db2.gz AUNFAUCCAPEMQU-UHFFFAOYSA-N 0 0 150.152 1.299 10 30 ADEERN C#C[C@]1(O)CC[C@H]1C=C(C)C 39049823 166040846 /nfs/dbraw/zinc/04/08/46/166040846.db2.gz XAALLZUKKAOHGA-UWVGGRQHSA-N 0 0 150.221 1.727 10 30 ADEERN C#Cc1ccc(F)c(OC)n1 95764079 166040878 /nfs/dbraw/zinc/04/08/78/166040878.db2.gz ZKUZJTLWILAOCA-UHFFFAOYSA-N 0 0 151.140 1.211 10 30 ADEERN C#Cc1cc(C#C)cc(C(=O)OC)c1 96330757 166040903 /nfs/dbraw/zinc/04/09/03/166040903.db2.gz VQONRVJETVMHAG-UHFFFAOYSA-N 0 0 184.194 1.436 10 30 ADEERN C#C[C@]12CCC[C@H]1CN=N2 39049169 166040909 /nfs/dbraw/zinc/04/09/09/166040909.db2.gz FVQOYWXAKHDTFS-YUMQZZPRSA-N 0 0 134.182 1.624 10 30 ADEERN C#Cc1ccc(C)c(N)c1C 95922476 166040920 /nfs/dbraw/zinc/04/09/20/166040920.db2.gz ZFQGHNSTXQSFLB-UHFFFAOYSA-N 0 0 145.205 1.867 10 30 ADEERN C#Cc1c(O)cccc1O 39049087 166040929 /nfs/dbraw/zinc/04/09/29/166040929.db2.gz VXAREKOIINMFAF-UHFFFAOYSA-N 0 0 134.134 1.079 10 30 ADEERN C#Cc1cc(C)c(C)cc1N 35881854 166040955 /nfs/dbraw/zinc/04/09/55/166040955.db2.gz FMESGHYTHUPPJB-UHFFFAOYSA-N 0 0 145.205 1.867 10 30 ADEERN C#Cc1ccc(C#N)s1 39049105 166040973 /nfs/dbraw/zinc/04/09/73/166040973.db2.gz DNPWNXMZXPEZGI-UHFFFAOYSA-N 0 0 133.175 1.601 10 30 ADEERN C#Cc1ccc(Cl)cc1N 38282112 166040998 /nfs/dbraw/zinc/04/09/98/166040998.db2.gz DMUYVLZLFJDJCG-UHFFFAOYSA-N 0 0 151.596 1.904 10 30 ADEERN C#Cc1ccc(C)c(N)c1 39048980 166041014 /nfs/dbraw/zinc/04/10/14/166041014.db2.gz UASVPQOWYLTXIE-UHFFFAOYSA-N 0 0 131.178 1.559 10 30 ADEERN C#Cc1ccc(C2OCCO2)cc1 59705833 166041043 /nfs/dbraw/zinc/04/10/43/166041043.db2.gz IMBXCYXDOGCLNO-UHFFFAOYSA-N 0 0 174.199 1.713 10 30 ADEERN C#Cc1ccc(C=O)cc1C#C 39062526 166041062 /nfs/dbraw/zinc/04/10/62/166041062.db2.gz VZMCGJWDQVRFEG-UHFFFAOYSA-N 0 0 154.168 1.462 10 30 ADEERN C#Cc1ccc(N)c(C#N)c1 36533530 166041093 /nfs/dbraw/zinc/04/10/93/166041093.db2.gz MSZDFKPRIVFKTA-UHFFFAOYSA-N 0 0 142.161 1.122 10 30 ADEERN C#Cc1cc(OC)ccc1OC 36533567 166041098 /nfs/dbraw/zinc/04/10/98/166041098.db2.gz XYJAHKATEAXAOA-UHFFFAOYSA-N 0 0 162.188 1.685 10 30 ADEERN C#Cc1n[nH]c2ccc(C)cc12 204919515 166041112 /nfs/dbraw/zinc/04/11/12/166041112.db2.gz BFIMTMGPJONZIY-UHFFFAOYSA-N 0 0 156.188 1.853 10 30 ADEERN C#Cc1ccc(N(CC)CC)nc1 95761560 166041137 /nfs/dbraw/zinc/04/11/37/166041137.db2.gz XPHPMFXSMCCRHO-UHFFFAOYSA-N 0 0 174.247 1.909 10 30 ADEERN C#C[C@]1(O)CC[C@@H]1C=C(C)C 39049825 166041174 /nfs/dbraw/zinc/04/11/74/166041174.db2.gz XAALLZUKKAOHGA-ZJUUUORDSA-N 0 0 150.221 1.727 10 30 ADEERN C#Cc1ccc(C#C)c2nsnc12 90628084 166041180 /nfs/dbraw/zinc/04/11/80/166041180.db2.gz MCKUTUAYYLJECU-UHFFFAOYSA-N 0 0 184.223 1.654 10 30 ADEERN C#Cc1n[nH]c2cc(C)ccc12 222914295 166041196 /nfs/dbraw/zinc/04/11/96/166041196.db2.gz UBNAORJFXBOSFM-UHFFFAOYSA-N 0 0 156.188 1.853 10 30 ADEERN C#Cc1cc(C#N)ccc1N 35986241 166041203 /nfs/dbraw/zinc/04/12/03/166041203.db2.gz GSBZUHOOEVXYCF-UHFFFAOYSA-N 0 0 142.161 1.122 10 30 ADEERN C#Cc1ccc(N)c([N+](=O)[O-])c1 36533540 166041220 /nfs/dbraw/zinc/04/12/20/166041220.db2.gz ZYKXXTRGRCOWJO-UHFFFAOYSA-N 0 0 162.148 1.158 10 30 ADEERN C#Cc1cc(CC)ccn1 33965999 166041240 /nfs/dbraw/zinc/04/12/40/166041240.db2.gz YYHIQXPJUNLHHD-UHFFFAOYSA-N 0 0 131.178 1.625 10 30 ADEERN C#Cc1ccc(F)cc1CO 39049835 166041281 /nfs/dbraw/zinc/04/12/81/166041281.db2.gz BOSPTBBSPUVOSE-UHFFFAOYSA-N 0 0 150.152 1.299 10 30 ADEERN C#Cc1ccc(C(C)(C)O)cc1 95934897 166041321 /nfs/dbraw/zinc/04/13/21/166041321.db2.gz GHUOSULLWUTZOW-UHFFFAOYSA-N 0 0 160.216 1.895 10 30 ADEERN C#Cc1c(C)[nH]c(C=O)c1C 39061685 166041336 /nfs/dbraw/zinc/04/13/36/166041336.db2.gz KPNRNRJGQXHAGO-UHFFFAOYSA-N 0 0 147.177 1.425 10 30 ADEERN C#Cc1cc(OC)cc(C#C)n1 39089345 166041411 /nfs/dbraw/zinc/04/14/11/166041411.db2.gz SLJTVBPOSHRHTP-UHFFFAOYSA-N 0 0 157.172 1.053 10 30 ADEERN C#Cc1ccc(F)cc1N 39049198 166041416 /nfs/dbraw/zinc/04/14/16/166041416.db2.gz WCWJEBFJXNTGSB-UHFFFAOYSA-N 0 0 135.141 1.389 10 30 ADEERN C#Cc1[nH]c(C=O)c(CC)c1CC 39116297 166041448 /nfs/dbraw/zinc/04/14/48/166041448.db2.gz HWBGAPLQMVFXEI-UHFFFAOYSA-N 0 0 175.231 1.933 10 30 ADEERN C#C[C@]1(O)[C@@H](C)C(C)(C)OC1(C)C 62719229 166041455 /nfs/dbraw/zinc/04/14/55/166041455.db2.gz COTZHTSQSQVUOM-KWQFWETISA-N 0 0 182.263 1.574 10 30 ADEERN C#C[C@]1(O)[C@H](C)C(C)(C)OC1(C)C 62719227 166041468 /nfs/dbraw/zinc/04/14/68/166041468.db2.gz COTZHTSQSQVUOM-KCJUWKMLSA-N 0 0 182.263 1.574 10 30 ADEERN C#Cc1cc([N+](=O)[O-])cc(Cl)c1N 21987765 166041486 /nfs/dbraw/zinc/04/14/86/166041486.db2.gz ZWAWEBUZFAXTSX-UHFFFAOYSA-N 0 0 196.593 1.812 10 30 ADEERN C#Cc1c(C=O)[nH]c(C)c1C 39061682 166041527 /nfs/dbraw/zinc/04/15/27/166041527.db2.gz XXYVADWLFNPSPY-UHFFFAOYSA-N 0 0 147.177 1.425 10 30 ADEERN C#Cc1cc(C)c(N)c(C)c1 39038162 166041533 /nfs/dbraw/zinc/04/15/33/166041533.db2.gz MBTBDBQILQSJMM-UHFFFAOYSA-N 0 0 145.205 1.867 10 30 ADEERN C#C[C@]1(O)C[C@@H]2CCC[C@@H]21 39049190 166041582 /nfs/dbraw/zinc/04/15/82/166041582.db2.gz OOIUPOAWSDRRAQ-CIUDSAMLSA-N 0 0 136.194 1.171 10 30 ADEERN C#Cc1c(CC)ccnc1N 95774246 166041597 /nfs/dbraw/zinc/04/15/97/166041597.db2.gz AZOULMLSZUKCLE-UHFFFAOYSA-N 0 0 146.193 1.208 10 30 ADEERN C#Cc1ccc(C)c(O)c1 95933120 166041625 /nfs/dbraw/zinc/04/16/25/166041625.db2.gz AASVRASIMAZCNX-UHFFFAOYSA-N 0 0 132.162 1.682 10 30 ADEERN C#Cc1cc(C)c(C)cn1 39048971 166041667 /nfs/dbraw/zinc/04/16/67/166041667.db2.gz DULFEJCGYNGYIZ-UHFFFAOYSA-N 0 0 131.178 1.680 10 30 ADEERN C#Cc1ccc(C#N)cc1C#C 39048765 166041710 /nfs/dbraw/zinc/04/17/10/166041710.db2.gz IQCFQNDZSVNUFD-UHFFFAOYSA-N 0 0 151.168 1.521 10 30 ADEERN C#Cc1cc(C=O)ccc1OC 38265549 166041735 /nfs/dbraw/zinc/04/17/35/166041735.db2.gz INPZFPPUSUFCNT-UHFFFAOYSA-N 0 0 160.172 1.489 10 30 ADEERN C#Cc1cc2cc(N)cnc2[nH]1 95936848 166041737 /nfs/dbraw/zinc/04/17/37/166041737.db2.gz UXCSPLVYXJDLEA-UHFFFAOYSA-N 0 0 157.176 1.126 10 30 ADEERN C#Cc1[nH]c(C=O)c(CC)c1C 39115792 166041739 /nfs/dbraw/zinc/04/17/39/166041739.db2.gz TYDPTAOHLTYWEH-UHFFFAOYSA-N 0 0 161.204 1.679 10 30 ADEERN C#Cc1ccc(C#N)c(F)c1F 39089028 166041780 /nfs/dbraw/zinc/04/17/80/166041780.db2.gz INVJUMHUIROYSF-UHFFFAOYSA-N 0 0 163.126 1.818 10 30 ADEERN C#Cc1ccc(C#C)s1 2541494 166041792 /nfs/dbraw/zinc/04/17/92/166041792.db2.gz RFMSIVGKBOVYMW-UHFFFAOYSA-N 0 0 132.187 1.711 10 30 ADEERN C#Cc1cc(N)cc(C#C)c1 38324773 166041806 /nfs/dbraw/zinc/04/18/06/166041806.db2.gz XRGBJBOYNHXWPA-UHFFFAOYSA-N 0 0 141.173 1.231 10 30 ADEERN C#Cc1ccc(CCO)cc1 148881153 166041819 /nfs/dbraw/zinc/04/18/19/166041819.db2.gz QJFGPLQSJZKZRC-UHFFFAOYSA-N 0 0 146.189 1.203 10 30 ADEERN C#Cc1cc(OC)ccc1C=O 32299361 166041824 /nfs/dbraw/zinc/04/18/24/166041824.db2.gz PVLFWCXKVUWHQW-UHFFFAOYSA-N 0 0 160.172 1.489 10 30 ADEERN C#Cc1ccc(N(C)CC#N)cc1 95931857 166041838 /nfs/dbraw/zinc/04/18/38/166041838.db2.gz MSHGTSPMKWQDSW-UHFFFAOYSA-N 0 0 170.215 1.628 10 30 ADEERN C#Cc1[nH]c(C=O)c(C)c1C 39049653 166041876 /nfs/dbraw/zinc/04/18/76/166041876.db2.gz NXHUAPUCITTYBZ-UHFFFAOYSA-N 0 0 147.177 1.425 10 30 ADEERN C#Cc1ccc(N)nc1CC 95924240 166041890 /nfs/dbraw/zinc/04/18/90/166041890.db2.gz JCVWAXRYYJYSFF-UHFFFAOYSA-N 0 0 146.193 1.208 10 30 ADEERN C#Cc1ccc(C)cc1[N+](=O)[O-] 36533588 166041900 /nfs/dbraw/zinc/04/19/00/166041900.db2.gz RJPKYJUAXQGVAQ-UHFFFAOYSA-N 0 0 161.160 1.885 10 30 ADEERN C#Cc1c[nH]c(C=O)c1C 38887358 166041915 /nfs/dbraw/zinc/04/19/15/166041915.db2.gz SETQGJWGEJYQTH-UHFFFAOYSA-N 0 0 133.150 1.117 10 30 ADEERN C#Cc1ccc(C(C)=O)cc1C#C 39072320 166041918 /nfs/dbraw/zinc/04/19/18/166041918.db2.gz WHVGPBZFFHISFZ-UHFFFAOYSA-N 0 0 168.195 1.852 10 30 ADEERN C#Cc1cc(F)ccc1OC 36533578 166041919 /nfs/dbraw/zinc/04/19/19/166041919.db2.gz FCSZVHYDFHSYSO-UHFFFAOYSA-N 0 0 150.152 1.816 10 30 ADEERN C#Cc1cc(NC(C)=O)ccn1 299890151 166041923 /nfs/dbraw/zinc/04/19/23/166041923.db2.gz UVNUVVPJCGDYMQ-UHFFFAOYSA-N 0 0 160.176 1.021 10 30 ADEERN C#Cc1cc(C)c(O)c(C)c1 39058991 166041935 /nfs/dbraw/zinc/04/19/35/166041935.db2.gz YELAAEXFTUBGOH-UHFFFAOYSA-N 0 0 146.189 1.990 10 30 ADEERN C#Cc1ccc(C#C)o1 39270294 166041967 /nfs/dbraw/zinc/04/19/67/166041967.db2.gz RJMLQDJXSLTMLQ-UHFFFAOYSA-N 0 0 116.119 1.242 10 30 ADEERN C#C[C@]12CCC[C@H]1[C@H](O)CC2 39049928 166041980 /nfs/dbraw/zinc/04/19/80/166041980.db2.gz QUEPXSMCUZKZJV-IVZWLZJFSA-N 0 0 150.221 1.561 10 30 ADEERN C#Cc1ccc([N+](=O)[O-])c(C)n1 66309133 166042291 /nfs/dbraw/zinc/04/22/91/166042291.db2.gz IAYDXNCJWXAFHW-UHFFFAOYSA-N 0 0 162.148 1.280 10 30 ADEERN C#CC[C@@H](NC)c1ncc(C)cn1 132692312 343902429 /nfs/dbraw/zinc/90/24/29/343902429.db2.gz GRBNHUNTUZDZKG-SECBINFHSA-N 0 0 175.235 1.069 10 30 ADEERN C#Cc1cccc(N2CCNC2=O)c1 42011925 166042332 /nfs/dbraw/zinc/04/23/32/166042332.db2.gz AOQWVHUEAFCBMF-UHFFFAOYSA-N 0 0 186.214 1.198 10 30 ADEERN C#Cc1ccc(OC)cc1O 104155579 166042375 /nfs/dbraw/zinc/04/23/75/166042375.db2.gz OXOONUQMEBUCOZ-UHFFFAOYSA-N 0 0 148.161 1.382 10 30 ADEERN C#Cc1ccc2nc(C)cn2c1 89201638 166042384 /nfs/dbraw/zinc/04/23/84/166042384.db2.gz ITCVUDGIEDYUMX-UHFFFAOYSA-N 0 0 156.188 1.624 10 30 ADEERN C#Cc1cccc(CC#N)n1 66309128 166042409 /nfs/dbraw/zinc/04/24/09/166042409.db2.gz IEZRVAZEEZYKJG-UHFFFAOYSA-N 0 0 142.161 1.129 10 30 ADEERN C#Cc1ccc([N+](=O)[O-])o1 104399297 166042535 /nfs/dbraw/zinc/04/25/35/166042535.db2.gz GJXYAJOKVJCOCT-UHFFFAOYSA-N 0 0 137.094 1.169 10 30 ADEERN C#Cc1ccc2cc[nH]c2n1 45786962 166042603 /nfs/dbraw/zinc/04/26/03/166042603.db2.gz ZUCRVWKDOKGUPW-UHFFFAOYSA-N 0 0 142.161 1.544 10 30 ADEERN C#Cc1ccc(O)c(OC)c1 39204499 166042605 /nfs/dbraw/zinc/04/26/05/166042605.db2.gz WMNRKIVJDZUMOE-UHFFFAOYSA-N 0 0 148.161 1.382 10 30 ADEERN C#Cc1ccc2[nH]nc(N)c2c1 89195888 166042637 /nfs/dbraw/zinc/04/26/37/166042637.db2.gz GALPQUFNPKFBOR-UHFFFAOYSA-N 0 0 157.176 1.126 10 30 ADEERN C#Cc1cccc(COC)n1 39049640 166042653 /nfs/dbraw/zinc/04/26/53/166042653.db2.gz IIDHXPSEMHHMTG-UHFFFAOYSA-N 0 0 147.177 1.209 10 30 ADEERN C#Cc1ccc([N+](=O)[O-])cc1C 36533586 166042710 /nfs/dbraw/zinc/04/27/10/166042710.db2.gz WUVBDTWJYYKPMN-UHFFFAOYSA-N 0 0 161.160 1.885 10 30 ADEERN C#Cc1cccc(CC)n1 39048969 166042721 /nfs/dbraw/zinc/04/27/21/166042721.db2.gz GEHRQMUFIUAODY-UHFFFAOYSA-N 0 0 131.178 1.625 10 30 ADEERN C#Cc1ccc(NC=O)cc1 38880240 166042780 /nfs/dbraw/zinc/04/27/80/166042780.db2.gz WKEAYWDKXLIXGM-UHFFFAOYSA-N 0 0 145.161 1.236 10 30 ADEERN C#Cc1cccc(NCCC#N)c1 36730514 166042788 /nfs/dbraw/zinc/04/27/88/166042788.db2.gz NOKLZBCQNCZNBD-UHFFFAOYSA-N 0 0 170.215 1.993 10 30 ADEERN C#Cc1ccc(OC(C)=O)cc1 36437776 166042808 /nfs/dbraw/zinc/04/28/08/166042808.db2.gz FIUFMPJPALRVKV-UHFFFAOYSA-N 0 0 160.172 1.593 10 30 ADEERN C#Cc1cccc(N2CCOC2=O)c1 42011927 166042845 /nfs/dbraw/zinc/04/28/45/166042845.db2.gz WTHGDDZVLQFPIP-UHFFFAOYSA-N 0 0 187.198 1.625 10 30 ADEERN C#Cc1cccc(C)c1O 39049047 166042959 /nfs/dbraw/zinc/04/29/59/166042959.db2.gz SWABGPFJQJUCRB-UHFFFAOYSA-N 0 0 132.162 1.682 10 30 ADEERN C#Cc1cccc(C#N)c1C#C 39048762 166043067 /nfs/dbraw/zinc/04/30/67/166043067.db2.gz GKJQPDZFFWXZSA-UHFFFAOYSA-N 0 0 151.168 1.521 10 30 ADEERN C#Cc1ccc(OC)cc1OC 34494038 166043089 /nfs/dbraw/zinc/04/30/89/166043089.db2.gz IVORCBKUUYGUOL-UHFFFAOYSA-N 0 0 162.188 1.685 10 30 ADEERN C#Cc1ccc(OC)c(C=O)c1 45793332 166043119 /nfs/dbraw/zinc/04/31/19/166043119.db2.gz VCOCSKZHQUNZAL-UHFFFAOYSA-N 0 0 160.172 1.489 10 30 ADEERN C#Cc1ccc(OC)c(O)c1 125154759 166043123 /nfs/dbraw/zinc/04/31/23/166043123.db2.gz ZZLUNXFWWXMOKF-UHFFFAOYSA-N 0 0 148.161 1.382 10 30 ADEERN C#Cc1cccc(CCNC(C)=O)c1 39126487 166043126 /nfs/dbraw/zinc/04/31/26/166043126.db2.gz PBSSKLCSACBAAV-UHFFFAOYSA-N 0 0 187.242 1.347 10 30 ADEERN C#Cc1cccc(C=O)c1C#C 39062528 166043157 /nfs/dbraw/zinc/04/31/57/166043157.db2.gz XMMFITMHGUVLSY-UHFFFAOYSA-N 0 0 154.168 1.462 10 30 ADEERN C#Cc1ccc(OCOC)cc1 96308486 166043162 /nfs/dbraw/zinc/04/31/62/166043162.db2.gz NQGXVRVPETZAKN-UHFFFAOYSA-N 0 0 162.188 1.651 10 30 ADEERN C#Cc1cccc(NCC#N)c1 20034444 166043165 /nfs/dbraw/zinc/04/31/65/166043165.db2.gz BODWVUMXSXWZKV-UHFFFAOYSA-N 0 0 156.188 1.603 10 30 ADEERN C#Cc1ccc(O)c(C)c1 95932745 166043178 /nfs/dbraw/zinc/04/31/78/166043178.db2.gz ZGWMWUAKTFHAKF-UHFFFAOYSA-N 0 0 132.162 1.682 10 30 ADEERN C#Cc1ccc([C@H]2CO2)cc1 73633028 166043183 /nfs/dbraw/zinc/04/31/83/166043183.db2.gz ZHAFFVIZRHJFQL-SNVBAGLBSA-N 0 0 144.173 1.739 10 30 ADEERN C#Cc1cccc(NCC(C)(C)O)c1 37692165 166043214 /nfs/dbraw/zinc/04/32/14/166043214.db2.gz GCRYCLMVLSNKGR-UHFFFAOYSA-N 0 0 189.258 1.851 10 30 ADEERN C#Cc1ccc([C@@H]2CO2)cc1 73633026 166043241 /nfs/dbraw/zinc/04/32/41/166043241.db2.gz ZHAFFVIZRHJFQL-JTQLQIEISA-N 0 0 144.173 1.739 10 30 ADEERN C#Cc1cnccc1NC(C)=O 299889437 166043303 /nfs/dbraw/zinc/04/33/03/166043303.db2.gz JKSKRUCNQODSSF-UHFFFAOYSA-N 0 0 160.176 1.021 10 30 ADEERN C(#Cn1ccnc1)c1ccccc1 72176039 166043323 /nfs/dbraw/zinc/04/33/23/166043323.db2.gz LOTINBXYYHAHAS-UHFFFAOYSA-N 0 0 168.199 1.740 10 30 ADEERN C#Cc1csc(NC(C)C)n1 35962237 166043393 /nfs/dbraw/zinc/04/33/93/166043393.db2.gz VQVNXPLVHAMUQC-UHFFFAOYSA-N 0 0 166.249 1.945 10 30 ADEERN C#Cc1csc(C#C)n1 39049116 166043559 /nfs/dbraw/zinc/04/35/59/166043559.db2.gz QUHRDTLAUPQJHS-UHFFFAOYSA-N 0 0 133.175 1.106 10 30 ADEERN C#Cc1cnc2c(C(N)=O)cccc2c1 40425177 166043606 /nfs/dbraw/zinc/04/36/06/166043606.db2.gz FVYCGVPNXRWDOH-UHFFFAOYSA-N 0 0 196.209 1.315 10 30 in-vivo ADEERN C#Cc1cnc(C)s1 98179566 166043676 /nfs/dbraw/zinc/04/36/76/166043676.db2.gz WZMBLKUDOKULMC-UHFFFAOYSA-N 0 0 123.180 1.433 10 30 ADEERN C(#CN1CCCC1)c1ccno1 39113106 166043713 /nfs/dbraw/zinc/04/37/13/166043713.db2.gz YNLYBEMWKBOPBB-UHFFFAOYSA-N 0 0 162.192 1.079 10 30 ADEERN C#Cn1ccnc1C#Cc1ccccc1 72176667 166043727 /nfs/dbraw/zinc/04/37/27/166043727.db2.gz QQSXKYPMNYPXQF-UHFFFAOYSA-N 0 0 192.221 1.722 10 30 ADEERN C#Cc1nc(Cl)ccc1OC 146629761 166043874 /nfs/dbraw/zinc/04/38/74/166043874.db2.gz XEOZBPUBUZPDCT-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN C#Cc1nccn1C#Cc1ccccc1 72175346 166043925 /nfs/dbraw/zinc/04/39/25/166043925.db2.gz WYRZZAXVYSUELY-UHFFFAOYSA-N 0 0 192.221 1.722 10 30 ADEERN C#Cc1cnc2cc[nH]c2c1NC(C)=O 89221093 166043964 /nfs/dbraw/zinc/04/39/64/166043964.db2.gz UTZAIXNCDNAZFA-UHFFFAOYSA-N 0 0 199.213 1.503 10 30 ADEERN C#Cc1cnc2c(c1)CCN2 35570181 166044000 /nfs/dbraw/zinc/04/40/00/166044000.db2.gz DUYCRVWSLCXOKM-UHFFFAOYSA-N 0 0 144.177 1.031 10 30 ADEERN C(#Cc1ccccc1)/C=N/n1cnnc1 4350412 166044027 /nfs/dbraw/zinc/04/40/27/166044027.db2.gz BRDAFGSZMNOLBK-RIYZIHGNSA-N 0 0 196.213 1.164 10 30 ADEERN C#Cc1cnccc1Br 95761561 166044070 /nfs/dbraw/zinc/04/40/70/166044070.db2.gz ZGDNGZMBBCLAES-UHFFFAOYSA-N 0 0 182.020 1.825 10 30 ADEERN C#Cc1nc(F)cs1 39134544 166044086 /nfs/dbraw/zinc/04/40/86/166044086.db2.gz SWRLZWHJISBEEM-UHFFFAOYSA-N 0 0 127.143 1.264 10 30 ADEERN C#Cc1csc(C=O)c1C 39049891 166044111 /nfs/dbraw/zinc/04/41/11/166044111.db2.gz HUYLBFPDXYCBCH-UHFFFAOYSA-N 0 0 150.202 1.850 10 30 ADEERN C(#Cc1cccnc1)c1cccnc1 6923064 166044138 /nfs/dbraw/zinc/04/41/38/166044138.db2.gz YNJQEBCSNJSSET-UHFFFAOYSA-N 0 0 180.210 1.876 10 30 ADEERN C#Cc1nc(C)ccc1O 39049089 166044157 /nfs/dbraw/zinc/04/41/57/166044157.db2.gz IJEMLEVPGVCWGK-UHFFFAOYSA-N 0 0 133.150 1.077 10 30 ADEERN C#Cc1nc2ccccc2n1C#C 72176280 166044193 /nfs/dbraw/zinc/04/41/93/166044193.db2.gz YAXJEXWURPLOBF-UHFFFAOYSA-N 0 0 166.183 1.456 10 30 ADEERN C#Cc1nc(-c2ccccc2)cn1C#C 72176597 166044253 /nfs/dbraw/zinc/04/42/53/166044253.db2.gz QTMDEIRVQCRCQU-UHFFFAOYSA-N 0 0 192.221 1.970 10 30 ADEERN C#Cc1cnc2cc[nH]c2c1 89221056 166044350 /nfs/dbraw/zinc/04/43/50/166044350.db2.gz MHDBZOMBGCHBKI-UHFFFAOYSA-N 0 0 142.161 1.544 10 30 ADEERN C#Cn1cnc2ccccc21 45238375 166044490 /nfs/dbraw/zinc/04/44/90/166044490.db2.gz UIODBSMWUQOOIJ-UHFFFAOYSA-N 0 0 142.161 1.475 10 30 ADEERN C#Cc1cnc(Cl)cn1 72265847 166044567 /nfs/dbraw/zinc/04/45/67/166044567.db2.gz DMJYCNHBBHKMPC-UHFFFAOYSA-N 0 0 138.557 1.111 10 30 ADEERN C#Cc1nccc(C(F)F)n1 95761586 166044844 /nfs/dbraw/zinc/04/48/44/166044844.db2.gz QTOMBXCKIQPXJQ-UHFFFAOYSA-N 0 0 154.119 1.396 10 30 ADEERN C#Cc1nc(C)c(C#C)nc1C 211661773 166044875 /nfs/dbraw/zinc/04/48/75/166044875.db2.gz JLFHGLSBRNFHRZ-UHFFFAOYSA-N 0 0 156.188 1.056 10 30 ADEERN C#Cc1coc(C#C)c1 90628168 166044921 /nfs/dbraw/zinc/04/49/21/166044921.db2.gz AOTUYKVTEQHCDV-UHFFFAOYSA-N 0 0 116.119 1.242 10 30 ADEERN C#Cc1nn(C)c2ccccc12 95932231 166044931 /nfs/dbraw/zinc/04/49/31/166044931.db2.gz DYEHTESMRPQFPM-UHFFFAOYSA-N 0 0 156.188 1.555 10 30 ADEERN C#Cc1ncccc1CC 39048984 166044967 /nfs/dbraw/zinc/04/49/67/166044967.db2.gz VWVSNBBBQILZEG-UHFFFAOYSA-N 0 0 131.178 1.625 10 30 ADEERN C(#CC1OCCO1)c1ccccc1 5946321 166044979 /nfs/dbraw/zinc/04/49/79/166044979.db2.gz VGROAOLBRZDRTG-UHFFFAOYSA-N 0 0 174.199 1.411 10 30 ADEERN C#Cc1nc2ccccc2nc1N 39134303 166044997 /nfs/dbraw/zinc/04/49/97/166044997.db2.gz IFVFEJLWLXNXPT-UHFFFAOYSA-N 0 0 169.187 1.193 10 30 ADEERN C#Cc1csc(C#C)c1 39049035 166045010 /nfs/dbraw/zinc/04/50/10/166045010.db2.gz JHFWBSLNSAIXQY-UHFFFAOYSA-N 0 0 132.187 1.711 10 30 ADEERN C#Cn1cnc(-c2ccccc2)c1 72176484 166045081 /nfs/dbraw/zinc/04/50/81/166045081.db2.gz KSLVHTRRVPTUDK-UHFFFAOYSA-N 0 0 168.199 1.989 10 30 ADEERN C#Cc1nc(CC)cs1 39049366 166045092 /nfs/dbraw/zinc/04/50/92/166045092.db2.gz SBERZVWMSWGSCK-UHFFFAOYSA-N 0 0 137.207 1.687 10 30 ADEERN C#Cc1cnccc1OC 95761563 166045099 /nfs/dbraw/zinc/04/50/99/166045099.db2.gz ZAMNIPFBYTXZDR-UHFFFAOYSA-N 0 0 133.150 1.072 10 30 ADEERN C#Cc1cscc1C#C 39049043 166045173 /nfs/dbraw/zinc/04/51/73/166045173.db2.gz GPLGBVQMZPWOEX-UHFFFAOYSA-N 0 0 132.187 1.711 10 30 ADEERN C#Cc1cnc(SC)nc1 39049895 166045199 /nfs/dbraw/zinc/04/51/99/166045199.db2.gz ZOXFIHJYIJLIDT-UHFFFAOYSA-N 0 0 150.206 1.180 10 30 ADEERN C#Cc1cnc(C)nc1C 39049053 166045230 /nfs/dbraw/zinc/04/52/30/166045230.db2.gz RLMJZGXBPBJFPG-UHFFFAOYSA-N 0 0 132.166 1.075 10 30 ADEERN C#Cc1cncc(NC(C)=O)c1 299889295 166045288 /nfs/dbraw/zinc/04/52/88/166045288.db2.gz HDABVEDPHZIOJY-UHFFFAOYSA-N 0 0 160.176 1.021 10 30 ADEERN C#Cc1coc(C)c1CO 19043106 166045292 /nfs/dbraw/zinc/04/52/92/166045292.db2.gz VJTRCEGJPHSEPN-UHFFFAOYSA-N 0 0 136.150 1.062 10 30 ADEERN C#Cc1nc(OC)cs1 39049466 166045313 /nfs/dbraw/zinc/04/53/13/166045313.db2.gz UVTCBYIMSVITGL-UHFFFAOYSA-N 0 0 139.179 1.133 10 30 ADEERN C#Cc1sccc1CO 238728384 166045375 /nfs/dbraw/zinc/04/53/75/166045375.db2.gz OBPXHBOEBKXSNK-UHFFFAOYSA-N 0 0 138.191 1.222 10 30 ADEERN C#Cn1ccnc1C#CCCC 39081116 166045417 /nfs/dbraw/zinc/04/54/17/166045417.db2.gz CLYMHIHHIKMBIK-UHFFFAOYSA-N 0 0 158.204 1.474 10 30 ADEERN C#Cc1nc2ccccc2nc1C#C 39134304 166045423 /nfs/dbraw/zinc/04/54/23/166045423.db2.gz HRPSROGUYINECB-UHFFFAOYSA-N 0 0 178.194 1.592 10 30 ADEERN C(/C=C/c1ccco1)=N/n1cnnc1 13127741 166045430 /nfs/dbraw/zinc/04/54/30/166045430.db2.gz KXTUPSKHVKCXSB-AVFBQEPNSA-N 0 0 188.190 1.418 10 30 ADEERN C(=N\C1CC1)\c1ccccn1 34582490 166045815 /nfs/dbraw/zinc/04/58/15/166045815.db2.gz IKXXCWGFFYUSQP-XFFZJAGNSA-N 0 0 146.193 1.663 10 30 ADEERN C(=N/c1ncccn1)\c1ccco1 109458041 166045882 /nfs/dbraw/zinc/04/58/82/166045882.db2.gz GLBBRJUROMYFLH-KPKJPENVSA-N 0 0 173.175 1.820 10 30 ADEERN C/C(=C/C(=O)c1cnccn1)N(C)C 8729737 166046001 /nfs/dbraw/zinc/04/60/01/166046001.db2.gz QSYTXEPSDSOBIQ-VURMDHGXSA-N 0 0 191.234 1.125 10 30 ADEERN C(=N/C[C@H]1CCCO1)\c1ccccn1 5521841 166046014 /nfs/dbraw/zinc/04/60/14/166046014.db2.gz FJLOKUKXAWRERV-OYGDSYQHSA-N 0 0 190.246 1.680 10 30 ADEERN C(=N/C1CC1)\c1cccnc1 38362881 166046032 /nfs/dbraw/zinc/04/60/32/166046032.db2.gz ZQDAIYGFEBLPFS-YRNVUSSQSA-N 0 0 146.193 1.663 10 30 ADEERN C/C(=C/C(=O)c1nccs1)N(C)C 95904876 166046051 /nfs/dbraw/zinc/04/60/51/166046051.db2.gz SYZYSQDQMRKJPR-SREVYHEPSA-N 0 0 196.275 1.791 10 30 ADEERN C/C(=C/C(=O)c1ccccn1)N(C)C 11535945 166046138 /nfs/dbraw/zinc/04/61/38/166046138.db2.gz GOTBUKNFUAHDLE-HJWRWDBZSA-N 0 0 190.246 1.730 10 30 ADEERN C(=N/C1CC1)\c1ccncc1 140812128 166046490 /nfs/dbraw/zinc/04/64/90/166046490.db2.gz MHLAAIVWWDGOKN-YRNVUSSQSA-N 0 0 146.193 1.663 10 30 ADEERN C(=N\n1cnnc1)\c1cccs1 229097 166046637 /nfs/dbraw/zinc/04/66/37/166046637.db2.gz PJAGEXMIPIJTKK-WMZJFQQLSA-N 0 0 178.220 1.222 10 30 ADEERN C(=N/C[C@@H]1CCCO1)\c1ccccn1 5521839 166046688 /nfs/dbraw/zinc/04/66/88/166046688.db2.gz FJLOKUKXAWRERV-SERMCNLOSA-N 0 0 190.246 1.680 10 30 ADEERN C(=N\C1CC1)\c1cccnc1 100187350 166046743 /nfs/dbraw/zinc/04/67/43/166046743.db2.gz ZQDAIYGFEBLPFS-XFFZJAGNSA-N 0 0 146.193 1.663 10 30 ADEERN C(=N\n1cnnc1)\c1ccccc1 229075 166046820 /nfs/dbraw/zinc/04/68/20/166046820.db2.gz VBIZJJNFYLXNBK-SDQBBNPISA-N 0 0 172.191 1.160 10 30 ADEERN c1ccc(N=NCC2OCCO2)cc1 44230130 166046919 /nfs/dbraw/zinc/04/69/19/166046919.db2.gz SUCIXAIRDGOPJQ-DHZHZOJOSA-N 0 0 192.218 1.457 10 30 ADEERN C(=N/C1CC1)\c1ccccn1 135950927 166047078 /nfs/dbraw/zinc/04/70/78/166047078.db2.gz IKXXCWGFFYUSQP-YRNVUSSQSA-N 0 0 146.193 1.663 10 30 ADEERN C(=N/n1cncn1)\c1ccccc1 248278 166047102 /nfs/dbraw/zinc/04/71/02/166047102.db2.gz CXYNAVGOSKIZJQ-IZZDOVSWSA-N 0 0 172.191 1.160 10 30 ADEERN C(C#CC1C=C1)#CC1C=C1 59075595 166047643 /nfs/dbraw/zinc/04/76/43/166047643.db2.gz WJXGICHJBVQSDK-UHFFFAOYSA-N 0 0 126.158 1.365 10 30 ADEERN C(=N\C1CC1)\c1ccncc1 39051181 166047666 /nfs/dbraw/zinc/04/76/66/166047666.db2.gz MHLAAIVWWDGOKN-XFFZJAGNSA-N 0 0 146.193 1.663 10 30 ADEERN C/C(=C/CO)CC[C@H]1OC1(C)C 38292647 166048339 /nfs/dbraw/zinc/04/83/39/166048339.db2.gz SWYACUITMIHYDS-JGAIRUGNSA-N 0 0 170.252 1.883 10 30 ADEERN CC(=C1OC=CC1=O)C1OC=CC1=O 111441170 166049204 /nfs/dbraw/zinc/04/92/04/166049204.db2.gz FTNOUPYETMHASW-UXBLZVDNSA-N 0 0 192.170 1.829 10 30 ADEERN C/C(=C/CO)CC[C@@H]1OC1(C)C 38292648 166049738 /nfs/dbraw/zinc/04/97/38/166049738.db2.gz SWYACUITMIHYDS-XZLDQRQTSA-N 0 0 170.252 1.883 10 30 ADEERN c1cc2c(c(C[C@@H]3CO3)c1)OCC2 132670046 343902454 /nfs/dbraw/zinc/90/24/54/343902454.db2.gz JVQARBAEAOJNCZ-SNVBAGLBSA-N 0 0 176.215 1.563 10 30 ADEERN C/C(=N/NC(N)=S)c1ccc(C)o1 33246540 166050392 /nfs/dbraw/zinc/05/03/92/166050392.db2.gz OVSXILBRPUDHIY-POHAHGRESA-N 0 0 197.263 1.145 10 30 ADEERN CC(=NN)c1cccc(O)c1 83253663 166050442 /nfs/dbraw/zinc/05/04/42/166050442.db2.gz USMISKWPNHPNQE-POHAHGRESA-N 0 0 150.181 1.075 10 30 ADEERN C#CC[C@H](NC)c1ncc(C)cn1 132692513 343902460 /nfs/dbraw/zinc/90/24/60/343902460.db2.gz GRBNHUNTUZDZKG-VIFPVBQESA-N 0 0 175.235 1.069 10 30 ADEERN C/C(=N/C(C)C)[C@H](C)O 39068410 166050824 /nfs/dbraw/zinc/05/08/24/166050824.db2.gz AVDKRFPHYFCYTK-VQKCLUMFSA-N 0 0 129.203 1.237 10 30 ADEERN C/C(=N/O)C(C)(C)C 17021519 166050874 /nfs/dbraw/zinc/05/08/74/166050874.db2.gz UNSDDJQNHCSVSW-ALCCZGGFSA-N 0 0 115.176 1.883 10 30 ADEERN C/C(=N/N)c1cccs1 33717642 166051061 /nfs/dbraw/zinc/05/10/61/166051061.db2.gz PHGXPZJZBQJPCO-YVMONPNESA-N 0 0 140.211 1.431 10 30 ADEERN C/C(=C\CO)CC1=CC(=O)C(C)(C)O1 26724886 166051308 /nfs/dbraw/zinc/05/13/08/166051308.db2.gz AZXBZNVFIXNCET-XBXARRHUSA-N 0 0 196.246 1.577 10 30 ADEERN C/C(=N/CCO)c1ccccc1O 105953700 166051516 /nfs/dbraw/zinc/05/15/16/166051516.db2.gz HCKRCDKBTNEERR-FLIBITNWSA-N 0 0 179.219 1.194 10 30 ADEERN C/C(=N/C(C)(C)C)[C@@H](C)O 39069303 166051535 /nfs/dbraw/zinc/05/15/35/166051535.db2.gz ACBSGQVTTPVWDO-WRDFDADTSA-N 0 0 143.230 1.627 10 30 ADEERN C/C(=N/C(C)(C)C)[C@H](C)O 39069302 166051735 /nfs/dbraw/zinc/05/17/35/166051735.db2.gz ACBSGQVTTPVWDO-AXDULGOBSA-N 0 0 143.230 1.627 10 30 ADEERN C=C(C)[C@H](N)c1ncc(C)cn1 132657555 343902470 /nfs/dbraw/zinc/90/24/70/343902470.db2.gz WIXVHEKQYASENU-QMMMGPOBSA-N 0 0 163.224 1.361 10 30 ADEERN C/C(=N/CCO)c1ccco1 39091000 166051921 /nfs/dbraw/zinc/05/19/21/166051921.db2.gz IYXDCWVCFQVVAC-CLFYSBASSA-N 0 0 153.181 1.081 10 30 ADEERN C/C(=N/N)c1ccc(C)cc1 35153457 166051977 /nfs/dbraw/zinc/05/19/77/166051977.db2.gz BAQJPIGWBCMBDQ-FLIBITNWSA-N 0 0 148.209 1.678 10 30 ADEERN C/C(=N/C(C)C)[C@@H](C)O 39068408 166052112 /nfs/dbraw/zinc/05/21/12/166052112.db2.gz AVDKRFPHYFCYTK-QHRPWQPMSA-N 0 0 129.203 1.237 10 30 ADEERN CC(N=NC(N)=S)c1cccnc1 15923491 166052297 /nfs/dbraw/zinc/05/22/97/166052297.db2.gz PFDWFNDHRREIDD-WDZFZDKYSA-N 0 0 194.263 1.050 10 30 in-vivo ADEERN C/C(=N/O)c1nc2ccccc2n1C 100177014 166052746 /nfs/dbraw/zinc/05/27/46/166052746.db2.gz RVQBDRBJSRUURF-GHXNOFRVSA-N 0 0 189.218 1.772 10 30 ADEERN C/C(=N\O)[C@@H]1OC(C)(C)OC1(C)C 100067495 166052759 /nfs/dbraw/zinc/05/27/59/166052759.db2.gz KTBNKLBFIKIPOY-FSEMZKDTSA-N 0 0 187.239 1.767 10 30 ADEERN C/C(=N\O)c1cccc(OCCO)c1 19429817 166052808 /nfs/dbraw/zinc/05/28/08/166052808.db2.gz INROIGJBUAUYPW-DHZHZOJOSA-N 0 0 195.218 1.256 10 30 ADEERN C/C(=N/O)c1cncc(C)c1 39050562 166052834 /nfs/dbraw/zinc/05/28/34/166052834.db2.gz LVBMXVBCGMKAKW-YFHOEESVSA-N 0 0 150.181 1.588 10 30 ADEERN C/C(=N\O)c1cccc(OCC#N)c1 19510701 166052941 /nfs/dbraw/zinc/05/29/41/166052941.db2.gz JXUUZHHJJFBVKH-XYOKQWHBSA-N 0 0 190.202 1.787 10 30 ADEERN C/C(=N/O)c1ccoc1 38281961 166052999 /nfs/dbraw/zinc/05/29/99/166052999.db2.gz GZKAVGTVBPEXFE-ALCCZGGFSA-N 0 0 125.127 1.478 10 30 ADEERN C/C(=N\O)[C@H]1OC(C)(C)OC1(C)C 100067497 166053015 /nfs/dbraw/zinc/05/30/15/166053015.db2.gz KTBNKLBFIKIPOY-VSUWBIFXSA-N 0 0 187.239 1.767 10 30 ADEERN C/C(=N/n1cnnc1)c1ccco1 100061972 166053022 /nfs/dbraw/zinc/05/30/22/166053022.db2.gz SDYSOEVDUHATRW-XFFZJAGNSA-N 0 0 176.179 1.143 10 30 ADEERN C/C(=N\O)c1ccn(C)c1 39078395 166053025 /nfs/dbraw/zinc/05/30/25/166053025.db2.gz LEWZYWXWBPNCEB-SOFGYWHQSA-N 0 0 138.170 1.223 10 30 ADEERN CC(N=Nc1nonc1N)C(C)(C)C 5341972 166053050 /nfs/dbraw/zinc/05/30/50/166053050.db2.gz PBEXVZIJDFOJML-BJMVGYQFSA-N 0 0 197.242 1.486 10 30 ADEERN C/C(=N\O)c1cccc(NC(N)=O)c1 19502441 166053198 /nfs/dbraw/zinc/05/31/98/166053198.db2.gz VPECXBDAJOVZAK-WUXMJOGZSA-N 0 0 193.206 1.375 10 30 ADEERN C/C(=N\O)c1ccccc1OCCO 19431179 166053205 /nfs/dbraw/zinc/05/32/05/166053205.db2.gz JCHZLPLNNSPUPO-DHZHZOJOSA-N 0 0 195.218 1.256 10 30 ADEERN C/C(=N/O)c1cccn1C 135878619 166053299 /nfs/dbraw/zinc/05/32/99/166053299.db2.gz TUSYBTWTUQOAOF-VURMDHGXSA-N 0 0 138.170 1.223 10 30 ADEERN C/C(=N\O)c1ccc(C)nc1 17286436 166053353 /nfs/dbraw/zinc/05/33/53/166053353.db2.gz JMZQEHWZPQHYDN-JXMROGBWSA-N 0 0 150.181 1.588 10 30 ADEERN C/C(=N\O)c1ccc(OCC#N)cc1 19442520 166053379 /nfs/dbraw/zinc/05/33/79/166053379.db2.gz JMTFXVKFMJHBMP-XYOKQWHBSA-N 0 0 190.202 1.787 10 30 ADEERN C/C(=N\[O-])C(=O)Nc1ccccc1 12410544 166053387 /nfs/dbraw/zinc/05/33/87/166053387.db2.gz QAGPSTDRGJRMJM-YRNVUSSQSA-N 0 0 178.191 1.475 10 30 ADEERN C/C(=N\O)c1ccccc1OCC#N 19489310 166053459 /nfs/dbraw/zinc/05/34/59/166053459.db2.gz HKVIGDXSJDUFME-XYOKQWHBSA-N 0 0 190.202 1.787 10 30 ADEERN C/C(=N\O)c1ccc(OCCO)cc1 100059158 166053509 /nfs/dbraw/zinc/05/35/09/166053509.db2.gz DDWMIDRTWBABLN-DHZHZOJOSA-N 0 0 195.218 1.256 10 30 ADEERN C/C(=N\O)c1ccsc1 17142597 166053563 /nfs/dbraw/zinc/05/35/63/166053563.db2.gz KXCHBSNEAXRGCM-FNORWQNLSA-N 0 0 141.195 1.946 10 30 ADEERN C/C(=N\N)c1nc(C)cs1 136814797 166053620 /nfs/dbraw/zinc/05/36/20/166053620.db2.gz CEDHOCANBPQSTN-WEVVVXLNSA-N 0 0 155.226 1.134 10 30 ADEERN C/C(=N\O)[C@@H]1/C(=N\O)C[C@H]2[C@@H]1C2(C)C 103558709 166053863 /nfs/dbraw/zinc/05/38/63/166053863.db2.gz HZNCCVUDDGMZDN-HAZNXARYSA-N 0 0 196.250 1.959 10 30 ADEERN C/C(=N/[O-])c1nccs1 100067465 166054243 /nfs/dbraw/zinc/05/42/43/166054243.db2.gz MARLTXFMRHPTOA-DAXSKMNVSA-N 0 0 142.183 1.341 10 30 ADEERN C/C(=N\O)c1ccccc1NC(N)=O 19503142 166054247 /nfs/dbraw/zinc/05/42/47/166054247.db2.gz DCPNNAWEBPCDCQ-WUXMJOGZSA-N 0 0 193.206 1.375 10 30 ADEERN C/C(=N/O)c1cc[nH]c1 100067451 166054339 /nfs/dbraw/zinc/05/43/39/166054339.db2.gz PWYUEUHYVARBCL-YVMONPNESA-N 0 0 124.143 1.213 10 30 ADEERN C/C(=N\O)[C@@H]1/C(=N/O)C[C@@H]2[C@H]1C2(C)C 108523335 166054341 /nfs/dbraw/zinc/05/43/41/166054341.db2.gz HZNCCVUDDGMZDN-DYVZYOJYSA-N 0 0 196.250 1.959 10 30 ADEERN C/C(=N\O)c1ccncc1F 238850941 166054375 /nfs/dbraw/zinc/05/43/75/166054375.db2.gz DKYNBJXGUORJKF-UHFFFAOYSA-N 0 0 154.144 1.419 10 30 ADEERN C/C(=N\O)c1cccn1C 5046662 166054545 /nfs/dbraw/zinc/05/45/45/166054545.db2.gz TUSYBTWTUQOAOF-SOFGYWHQSA-N 0 0 138.170 1.223 10 30 ADEERN CC(=NO)c1nc2ccccc2[nH]1 5289685 166054618 /nfs/dbraw/zinc/05/46/18/166054618.db2.gz QHHXVPXFIHXECO-SDQBBNPISA-N 0 0 175.191 1.761 10 30 ADEERN C/C(=N\O)[C@@H]1/C(=N/O)C[C@H]2[C@@H]1C2(C)C 17730654 166054680 /nfs/dbraw/zinc/05/46/80/166054680.db2.gz HZNCCVUDDGMZDN-NWWNDEDNSA-N 0 0 196.250 1.959 10 30 ADEERN C/C(=[NH+]\N(C)C)c1cccc(N)c1 16978678 166054698 /nfs/dbraw/zinc/05/46/98/166054698.db2.gz ZXYTXDBRBFHXDK-XYOKQWHBSA-N 0 0 177.251 1.554 10 30 ADEERN C/C(=N\O)[C@H]1/C(=N\O)C[C@H]2[C@@H]1C2(C)C 12416427 166054707 /nfs/dbraw/zinc/05/47/07/166054707.db2.gz HZNCCVUDDGMZDN-ZAIKBWLJSA-N 0 0 196.250 1.959 10 30 ADEERN C/C(=N\N(C)C)c1cccnc1 104158571 166054718 /nfs/dbraw/zinc/05/47/18/166054718.db2.gz DRMRMKUTHYINBD-DHZHZOJOSA-N 0 0 163.224 1.367 10 30 ADEERN C/C(=N\OC(=O)NC(C)C)C1CC1 40166267 166055447 /nfs/dbraw/zinc/05/54/47/166055447.db2.gz FFSIYOGBLVHDEX-YRNVUSSQSA-N 0 0 184.239 1.907 10 30 ADEERN C/C(=N\O)c1csc(C)n1 16249003 166055470 /nfs/dbraw/zinc/05/54/70/166055470.db2.gz FWROCYSXRUFAEY-XBXARRHUSA-N 0 0 156.210 1.650 10 30 ADEERN C/C(C[C@H](O)c1ccccn1)=N\O 4750643 166055859 /nfs/dbraw/zinc/05/58/59/166055859.db2.gz CLZORCDAQRCYCK-FKVCUQLRSA-N 0 0 180.207 1.355 10 30 ADEERN C/C(=N\O)c1oc(C)nc1C 107550 166055923 /nfs/dbraw/zinc/05/59/23/166055923.db2.gz VSNVEEVOMXOIMP-WEVVVXLNSA-N 0 0 154.169 1.490 10 30 ADEERN C/C(Cc1ccncc1)=N/O 100187794 166055932 /nfs/dbraw/zinc/05/59/32/166055932.db2.gz GBPBAJJYRYMVAA-YFHOEESVSA-N 0 0 150.181 1.474 10 30 ADEERN C/C(C[C@@H](O)c1ccccn1)=N\O 4750644 166055966 /nfs/dbraw/zinc/05/59/66/166055966.db2.gz CLZORCDAQRCYCK-MXFUOJGSSA-N 0 0 180.207 1.355 10 30 ADEERN C/C(Cc1cccnc1)=N/O 39051288 166056067 /nfs/dbraw/zinc/05/60/67/166056067.db2.gz NDQZVJDBUZHCHW-YFHOEESVSA-N 0 0 150.181 1.474 10 30 ADEERN C/C(C=O)=N\NCc1ccccc1 75566631 166056070 /nfs/dbraw/zinc/05/60/70/166056070.db2.gz GAYLTMJUMGWCCB-FMIVXFBMSA-N 0 0 176.219 1.351 10 30 ADEERN C/C(Cc1cc(C)no1)=N/O 45813952 166056108 /nfs/dbraw/zinc/05/61/08/166056108.db2.gz BZQGOWZZAOIMKA-YVMONPNESA-N 0 0 154.169 1.376 10 30 ADEERN C/C(Cc1ccc2c(c1)OCO2)=N\O 38823534 166056226 /nfs/dbraw/zinc/05/62/26/166056226.db2.gz OHIFAOJHDDQCEV-YRNVUSSQSA-N 0 0 193.202 1.808 10 30 ADEERN C/C(CC(=O)c1ccncc1)=N\O 96327944 166056293 /nfs/dbraw/zinc/05/62/93/166056293.db2.gz IUTODWBSAVNRGS-YRNVUSSQSA-N 0 0 178.191 1.505 10 30 ADEERN C/C(C=O)=N\N(C)c1ccccc1 75566648 166056854 /nfs/dbraw/zinc/05/68/54/166056854.db2.gz GDNDNVKXKJSAMU-PKNBQFBNSA-N 0 0 176.219 1.698 10 30 ADEERN CC(C=O)=NNc1ccccc1 14620049 166056948 /nfs/dbraw/zinc/05/69/48/166056948.db2.gz DQZULXBHJIRKNZ-CSKARUKUSA-N 0 0 162.192 1.673 10 30 ADEERN C/C(Cc1cccc(O)c1)=N/O 2572789 166057140 /nfs/dbraw/zinc/05/71/40/166057140.db2.gz RYSOAFADKJJHKF-YFHOEESVSA-N 0 0 165.192 1.785 10 30 ADEERN CC(N)=CC(=O)C(C)C 21304119 166057600 /nfs/dbraw/zinc/05/76/00/166057600.db2.gz JMPAPJGGXOIEET-XQRVVYSFSA-N 0 0 127.187 1.074 10 30 ADEERN CC(=O)CC(C)=NO 100216707 166057846 /nfs/dbraw/zinc/05/78/46/166057846.db2.gz FPIOAVXZDUTUTO-GLIMQPGKSA-N 0 0 115.132 1.298 10 30 ADEERN CC(=O)C=C(C)NC#N 100217375 166057897 /nfs/dbraw/zinc/05/78/97/166057897.db2.gz QRBWAEXCKJZNPV-RSJAUWCVSA-N 0 0 124.143 1.390 10 30 ADEERN C/C(Cn1nc(C)cc1C)=N/O 104305851 166057921 /nfs/dbraw/zinc/05/79/21/166057921.db2.gz SMSZXJUIBZVLLN-YFHOEESVSA-N 0 0 167.212 1.350 10 30 ADEERN C/C(Cn1cc(C)cn1)=N/O 12398541 166057926 /nfs/dbraw/zinc/05/79/26/166057926.db2.gz NVDSFDWLXDCRFA-CLFYSBASSA-N 0 0 153.185 1.042 10 30 ADEERN CC(N)=CC(=O)c1ccccc1 100385130 166057935 /nfs/dbraw/zinc/05/79/35/166057935.db2.gz GHPWHAXKMNDINZ-BQYQJAHWSA-N 0 0 161.204 1.732 10 30 ADEERN C/C(Cl)=N\O 103842047 166057963 /nfs/dbraw/zinc/05/79/63/166057963.db2.gz RNSUNNOEBOGKHG-DUXPYHPUSA-N 0 0 93.513 1.033 10 30 ADEERN CC(N)=NC(=O)c1ccccc1 5282365 166058073 /nfs/dbraw/zinc/05/80/73/166058073.db2.gz QUDWTEHEXMAGLT-UHFFFAOYSA-N 0 0 162.192 1.204 10 30 ADEERN CCCCNC1=CC(=O)CC1 132723739 343902988 /nfs/dbraw/zinc/90/29/88/343902988.db2.gz DMXXRFAHKHOSEN-UHFFFAOYSA-N 0 0 153.225 1.623 10 30 ADEERN CC(N)=CC(=O)c1ccccn1 102388826 166058349 /nfs/dbraw/zinc/05/83/49/166058349.db2.gz ZOYVGZYONWUAFJ-SREVYHEPSA-N 0 0 162.192 1.127 10 30 ADEERN C/C=C(\C)[C@H](C#N)N(C)C 36466143 166058788 /nfs/dbraw/zinc/05/87/88/166058788.db2.gz UDTCCEUVOJSNCP-IVGLGHLBSA-N 0 0 138.214 1.406 10 30 ADEERN C/C=C(\CC)C(C)=O 100216422 166059206 /nfs/dbraw/zinc/05/92/06/166059206.db2.gz KRJQGIMOLPOGQY-QPJJXVBHSA-N 0 0 112.172 1.932 10 30 ADEERN C/C=C(/CC)C(C)=O 39067158 166059397 /nfs/dbraw/zinc/05/93/97/166059397.db2.gz KRJQGIMOLPOGQY-DAXSKMNVSA-N 0 0 112.172 1.932 10 30 ADEERN C/C=C(\C)CCC=O 75518378 166059406 /nfs/dbraw/zinc/05/94/06/166059406.db2.gz JAVUNMMCXZREGY-XVNBXDOJSA-N 0 0 112.172 1.932 10 30 ADEERN C/C=C(\C)CC=O 38482030 166059545 /nfs/dbraw/zinc/05/95/45/166059545.db2.gz RUIHHSRBHSWDAL-ZZXKWVIFSA-N 0 0 98.145 1.542 10 30 ADEERN C/C=C(\C)CC#N 75516937 166059652 /nfs/dbraw/zinc/05/96/52/166059652.db2.gz JZRREUKVKMMRQH-ZZXKWVIFSA-N 0 0 95.145 1.866 10 30 ADEERN C/C=C(C)/C(C)=N/O 29553273 166059830 /nfs/dbraw/zinc/05/98/30/166059830.db2.gz BFTRXKSWPRFRFL-YTXTXJHMSA-N 0 0 113.160 1.803 10 30 ADEERN C/C=C(\OC)C(C)=O 36458496 166059956 /nfs/dbraw/zinc/05/99/56/166059956.db2.gz SKKAVEOCPKZDFP-XQRVVYSFSA-N 0 0 114.144 1.126 10 30 ADEERN C/C=C(\C(C)=O)C(=O)OCC 100205560 166060236 /nfs/dbraw/zinc/06/02/36/166060236.db2.gz IYFLZFKSDCNELJ-QPJJXVBHSA-N 0 0 156.181 1.085 10 30 in-vitro ADEERN C/C=C(\C)[C@@H](C#N)N(C)C 36466142 166060318 /nfs/dbraw/zinc/06/03/18/166060318.db2.gz UDTCCEUVOJSNCP-WVXIBAHESA-N 0 0 138.214 1.406 10 30 ADEERN C/C=C(\CCC#N)C(C)=O 39068772 166060335 /nfs/dbraw/zinc/06/03/35/166060335.db2.gz MMMGEAKMJLWRFU-FPYGCLRLSA-N 0 0 137.182 1.825 10 30 ADEERN C/C=C/C=C/c1nc(C#N)c(N)o1 1649648 166060828 /nfs/dbraw/zinc/06/08/28/166060828.db2.gz DNBZIBWOJPDNQY-MQQKCMAXSA-N 0 0 175.191 1.718 10 30 ADEERN C/C=C/C=C\C(=O)[C@@H]1OC1(C)C 255997242 166060845 /nfs/dbraw/zinc/06/08/45/166060845.db2.gz QMYIFOYBFLOHRR-IEFSYOPKSA-N 0 0 166.220 1.865 10 30 ADEERN CC=CC=CC1=CC(=O)CCN1 13480152 166061016 /nfs/dbraw/zinc/06/10/16/166061016.db2.gz JQRBQNKJVCLWIK-MQQKCMAXSA-N 0 0 163.220 1.565 10 30 in-vitro ADEERN C/C=C/C1=C(C)C[C@H](O)C1=O 105333252 166061137 /nfs/dbraw/zinc/06/11/37/166061137.db2.gz NEKDCDXMUKZQMF-RTMURIBGSA-N 0 0 152.193 1.213 10 30 ADEERN C/C=C/C1=C(C)C(=O)[C@@](C)(O)O1 34754013 166061793 /nfs/dbraw/zinc/06/17/93/166061793.db2.gz BHEAKUVYOCUIDH-MOVJSRMASA-N 0 0 168.192 1.144 10 30 ADEERN C/C=C/C1=C(C)C(=O)[C@](C)(O)O1 34754014 166061831 /nfs/dbraw/zinc/06/18/31/166061831.db2.gz BHEAKUVYOCUIDH-XNPJLODASA-N 0 0 168.192 1.144 10 30 ADEERN C/C=C/C=C/C=N/O 4683038 166061837 /nfs/dbraw/zinc/06/18/37/166061837.db2.gz JVAZBPIFVPVRSK-ICDJNDDTSA-N 0 0 111.144 1.579 10 30 ADEERN C/C=C/C1=C(C)C[C@@H](O)C1=O 62715669 166061909 /nfs/dbraw/zinc/06/19/09/166061909.db2.gz NEKDCDXMUKZQMF-MPJRPATESA-N 0 0 152.193 1.213 10 30 ADEERN CC[C@@H](C)NC1=CC(=O)CC1 132723088 343903002 /nfs/dbraw/zinc/90/30/02/343903002.db2.gz KQJUGTMCBDMIHL-SSDOTTSWSA-N 0 0 153.225 1.621 10 30 ADEERN C/C=C/COCCC#N 38415654 166062305 /nfs/dbraw/zinc/06/23/05/166062305.db2.gz RIGFYGBEGUWUOP-NSCUHMNNSA-N 0 0 125.171 1.493 10 30 ADEERN C/C=C/CN(C)C[C@@H](C)C#N 42324444 166062409 /nfs/dbraw/zinc/06/24/09/166062409.db2.gz HZYNDDHSDJFGHM-MOVJSRMASA-N 0 0 152.241 1.654 10 30 ADEERN C/C=C/CNc1ncccc1C#N 39252776 166062651 /nfs/dbraw/zinc/06/26/51/166062651.db2.gz RCLAPGRVEJQZQE-NSCUHMNNSA-N 0 0 173.219 1.941 10 30 ADEERN C/C=C/CO[C@H](C)C#N 51173896 166062708 /nfs/dbraw/zinc/06/27/08/166062708.db2.gz HMGLOTHUWQIGBN-KGGZQZJCSA-N 0 0 125.171 1.491 10 30 ADEERN C/C=C/CN(CC)CC#N 45060557 166063090 /nfs/dbraw/zinc/06/30/90/166063090.db2.gz XLSINFOPMRTKLS-HWKANZROSA-N 0 0 138.214 1.408 10 30 ADEERN C/C=C/C[C@H](C)C=O 62715066 166063545 /nfs/dbraw/zinc/06/35/45/166063545.db2.gz QGHYUPCCGBNRMU-SDLBARTOSA-N 0 0 112.172 1.788 10 30 ADEERN C/C=C/C[C@H](C#N)C(=O)OCC 75555245 166063584 /nfs/dbraw/zinc/06/35/84/166063584.db2.gz YPLQWPUVDUOBKJ-RYEJSQLPSA-N 0 0 167.208 1.655 10 30 ADEERN C/C=C/C[C@@H](C#N)C(=O)OCC 75555240 166063641 /nfs/dbraw/zinc/06/36/41/166063641.db2.gz YPLQWPUVDUOBKJ-WGAJWPLOSA-N 0 0 167.208 1.655 10 30 ADEERN C/C=C/CO[C@@H](C#N)CC 51173892 166063826 /nfs/dbraw/zinc/06/38/26/166063826.db2.gz HSVZAXBQTAWXRX-RYEJSQLPSA-N 0 0 139.198 1.881 10 30 ADEERN C/C=C/CN(C)CCC#N 19834219 166063846 /nfs/dbraw/zinc/06/38/46/166063846.db2.gz LNRBGSJSFHRILG-ONEGZZNKSA-N 0 0 138.214 1.408 10 30 ADEERN C/C=C/CN(C)[C@@H](C)C#N 45143622 166063888 /nfs/dbraw/zinc/06/38/88/166063888.db2.gz UZOOIWPSAFOIID-ZJELKQJVSA-N 0 0 138.214 1.406 10 30 ADEERN C/C=C/C[C@@H](C)C=O 62715064 166064047 /nfs/dbraw/zinc/06/40/47/166064047.db2.gz QGHYUPCCGBNRMU-KGGZQZJCSA-N 0 0 112.172 1.788 10 30 ADEERN C/C=C/CO[C@@H](C)C#N 51173894 166064049 /nfs/dbraw/zinc/06/40/49/166064049.db2.gz HMGLOTHUWQIGBN-SDLBARTOSA-N 0 0 125.171 1.491 10 30 ADEERN 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CC=C1C=CC2=C1C(=O)CCN2 14717279 166067175 /nfs/dbraw/zinc/06/71/75/166067175.db2.gz GPMLOKDWIQLIST-FARCUNLSSA-N 0 0 161.204 1.319 10 30 ADEERN CC=C1NC(=S)SC1=O 39134541 166067178 /nfs/dbraw/zinc/06/71/78/166067178.db2.gz IIFCAOPDBLIULA-IHWYPQMZSA-N 0 0 159.235 1.449 10 30 ADEERN C/C=C1/C(=O)C[C@@H]2OCC[C@@H]12 256008237 166067205 /nfs/dbraw/zinc/06/72/05/166067205.db2.gz WARSQMVCHHVUDW-ASAAQYOASA-N 0 0 152.193 1.311 10 30 ADEERN C/C=C1\C(=O)CO[C@@H]1C(C)C 38251025 166067217 /nfs/dbraw/zinc/06/72/17/166067217.db2.gz KQCOOTPMESAWSA-ILFKPUCNSA-N 0 0 154.209 1.557 10 30 ADEERN C/C=C/c1nc(C#N)c(N)nc1Cl 75597281 166067222 /nfs/dbraw/zinc/06/72/22/166067222.db2.gz JDPYGIYRRCNYKH-NSCUHMNNSA-N 0 0 194.625 1.617 10 30 ADEERN C/C=C1\C(=O)C[C@@H]2OCC[C@@H]12 39059360 166067305 /nfs/dbraw/zinc/06/73/05/166067305.db2.gz WARSQMVCHHVUDW-GQMADEIUSA-N 0 0 152.193 1.311 10 30 ADEERN C/C=C1/C(=O)C[C@@H]2OCC[C@H]12 256008238 166067354 /nfs/dbraw/zinc/06/73/54/166067354.db2.gz WARSQMVCHHVUDW-XKUXLUPASA-N 0 0 152.193 1.311 10 30 ADEERN C/C=C1\C(=O)C[C@@H]2OCC[C@H]12 39059361 166067389 /nfs/dbraw/zinc/06/73/89/166067389.db2.gz WARSQMVCHHVUDW-JQOKTNPQSA-N 0 0 152.193 1.311 10 30 ADEERN CC=C1NC(=S)SC1=O 197545704 166067446 /nfs/dbraw/zinc/06/74/46/166067446.db2.gz IIFCAOPDBLIULA-NSCUHMNNSA-N 0 0 159.235 1.038 10 30 ADEERN N#C[C@@]1(c2cccc(F)c2)C[C@@H]1CO 132781608 343904236 /nfs/dbraw/zinc/90/42/36/343904236.db2.gz OXULQWAGKQZCRG-MWLCHTKSSA-N 0 0 191.205 1.599 10 30 ADEERN C/C=C\C=C\C(C)=O 13535665 166068224 /nfs/dbraw/zinc/06/82/24/166068224.db2.gz SWGLACWOVFCDQS-DNVGVPOPSA-N 0 0 110.156 1.708 10 30 ADEERN C/C=C\C=C/C(C)=O 13535656 166068340 /nfs/dbraw/zinc/06/83/40/166068340.db2.gz SWGLACWOVFCDQS-OUPQRBNQSA-N 0 0 110.156 1.708 10 30 ADEERN C/C=C\C(=O)c1ccncc1 39051361 166068368 /nfs/dbraw/zinc/06/83/68/166068368.db2.gz FEZMXSBUKACZFP-IHWYPQMZSA-N 0 0 147.177 1.840 10 30 ADEERN C/C=N\c1ccccc1C(N)=O 39065653 166068918 /nfs/dbraw/zinc/06/89/18/166068918.db2.gz HONCYUUVOMWCJI-FUQNDXKWSA-N 0 0 162.192 1.508 10 30 ADEERN C/N=C(\Cl)C(=O)C(C)(C)C 100094133 166068989 /nfs/dbraw/zinc/06/89/89/166068989.db2.gz PKDZIMRUNPZGDW-TWGQIWQCSA-N 0 0 161.632 1.869 10 30 ADEERN C/C=N/Cc1ccncc1 72231185 166069044 /nfs/dbraw/zinc/06/90/44/166069044.db2.gz PLIMLIYDIZYDOY-XNWCZRBMSA-N 0 0 134.182 1.672 10 30 ADEERN CNC(N=N)Nc1ccc(C)cc1C 5277154 166069164 /nfs/dbraw/zinc/06/91/64/166069164.db2.gz LWFWDTILLVNYAV-UHFFFAOYSA-N 0 0 192.266 1.164 10 30 ADEERN C/N=C(/C)c1ccccn1 39351342 166069191 /nfs/dbraw/zinc/06/91/91/166069191.db2.gz IHOSZVRZVKLCSX-CLFYSBASSA-N 0 0 134.182 1.520 10 30 ADEERN CNC(=S)NCCc1ccccc1 13658771 166069267 /nfs/dbraw/zinc/06/92/67/166069267.db2.gz GTVQFANYVOCBMZ-UHFFFAOYSA-N 0 0 194.303 1.734 10 30 ADEERN C/N=C(\C)c1c(O)cc(C)oc1=O 60021264 166069480 /nfs/dbraw/zinc/06/94/80/166069480.db2.gz DWSFDPZWPVACJN-UXBLZVDNSA-N 0 0 181.191 1.093 10 30 ADEERN CCN=Nc1nc2ccccc2[nH]1 95922119 166069728 /nfs/dbraw/zinc/06/97/28/166069728.db2.gz VYAHNLLJQQPSGV-SGAXSIHGSA-N 0 0 174.207 1.981 10 30 ADEERN CNC(=S)c1ccc[nH]c1=S 26167047 166069811 /nfs/dbraw/zinc/06/98/11/166069811.db2.gz BONFNDOFOMHWEU-UHFFFAOYSA-N 0 0 184.289 1.677 10 30 ADEERN C/N=C(\SC)N(C)c1cccnc1 39122096 166069948 /nfs/dbraw/zinc/06/99/48/166069948.db2.gz PGBIXOVWSJWIEL-KTKRTIGZSA-N 0 0 195.291 1.867 10 30 ADEERN C/C=N\c1cc(O)ccc1O 39059268 166069954 /nfs/dbraw/zinc/06/99/54/166069954.db2.gz IHYWETJETULFPN-MBXJOHMKSA-N 0 0 151.165 1.820 10 30 ADEERN CNC(C)=CC(C)=O 100097452 166069968 /nfs/dbraw/zinc/06/99/68/166069968.db2.gz PYAOQKGLAPOAIK-XGXWUAJZSA-N 0 0 113.160 1.539 10 30 ADEERN C/N=C(\C)NN=C(C)C 39332757 166070004 /nfs/dbraw/zinc/07/00/04/166070004.db2.gz NTSJRFQQWYZQGK-UHFFFAOYSA-N 0 0 127.191 1.020 10 30 ADEERN C/C=N/c1ncccn1 39052861 166070019 /nfs/dbraw/zinc/07/00/19/166070019.db2.gz GECNNJQYXAXEER-FARCUNLSSA-N 0 0 121.143 1.199 10 30 ADEERN C/C=N/NC1=NCCc2ccccc21 39212510 166070024 /nfs/dbraw/zinc/07/00/24/166070024.db2.gz MSHOYEBFYGDZRO-XNJYKOPJSA-N 0 0 187.246 1.585 10 30 ADEERN C/C=N\c1cccnc1 39050147 166070032 /nfs/dbraw/zinc/07/00/32/166070032.db2.gz GHDVZCZPGIGEIR-MBXJOHMKSA-N 0 0 120.155 1.804 10 30 ADEERN CCN=Nc1nc2ccccc2n1C 45238490 166070051 /nfs/dbraw/zinc/07/00/51/166070051.db2.gz PTMIVFCREHGHFS-QDEBKDIKSA-N 0 0 188.234 1.991 10 30 ADEERN C[NH+]=C(C)Nc1ccccc1C(=O)[O-] 39083817 166070056 /nfs/dbraw/zinc/07/00/56/166070056.db2.gz JOOTVURYOOHGQA-UHFFFAOYSA-N 0 0 192.218 1.845 10 30 ADEERN C/N=C(\C)c1ccccc1O 38220262 166070246 /nfs/dbraw/zinc/07/02/46/166070246.db2.gz ZTFWAKPIMFYDAO-JXMROGBWSA-N 0 0 149.193 1.831 10 30 ADEERN C/N=C(/C)c1ccncc1 72231239 166070271 /nfs/dbraw/zinc/07/02/71/166070271.db2.gz WCOXUIKORYPTAF-CLFYSBASSA-N 0 0 134.182 1.520 10 30 ADEERN C/C=N/c1ccccc1C(N)=O 100242510 166070326 /nfs/dbraw/zinc/07/03/26/166070326.db2.gz HONCYUUVOMWCJI-BIIKFXOESA-N 0 0 162.192 1.508 10 30 ADEERN C/N=C(/C)c1cccnc1 72231240 166070432 /nfs/dbraw/zinc/07/04/32/166070432.db2.gz UUQYKTFMLCVWIY-CLFYSBASSA-N 0 0 134.182 1.520 10 30 ADEERN CN=C(NC#N)Nc1ccc(C#N)cc1 13777060 166070445 /nfs/dbraw/zinc/07/04/45/166070445.db2.gz MBBXNSSLTRYCGK-UHFFFAOYSA-N 0 0 199.217 1.027 10 30 ADEERN C/C=N\C(=O)c1ccccc1 95922118 166070552 /nfs/dbraw/zinc/07/05/52/166070552.db2.gz VMCKMEBRAAEQHG-SGAXSIHGSA-N 0 0 147.177 1.918 10 30 ADEERN C/N=C\c1cncc(Br)c1 100378633 166070847 /nfs/dbraw/zinc/07/08/47/166070847.db2.gz LITPNNOCCFPTAA-OQFOIZHKSA-N 0 0 199.051 1.893 10 30 ADEERN C/N=C/c1cc(C)ccc1O 38291084 166070866 /nfs/dbraw/zinc/07/08/66/166070866.db2.gz HYERGRHEJJNGDO-UXBLZVDNSA-N 0 0 149.193 1.749 10 30 ADEERN C/N=C\[C@@H]1CC1(Cl)Cl 100239665 166071024 /nfs/dbraw/zinc/07/10/24/166071024.db2.gz OCHIRCBAWLECKZ-PKGHQEQGSA-N 0 0 152.024 1.881 10 30 ADEERN C/N=C/c1ccncc1 32150073 166071142 /nfs/dbraw/zinc/07/11/42/166071142.db2.gz GHJXYELCGKCLEJ-SOFGYWHQSA-N 0 0 120.155 1.130 10 30 ADEERN C/N=C\c1ccc(OC)c(OC)c1 109901886 166071166 /nfs/dbraw/zinc/07/11/66/166071166.db2.gz KEXUHJWIXIKGOS-XFFZJAGNSA-N 0 0 179.219 1.753 10 30 ADEERN 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/nfs/dbraw/zinc/18/91/37/166189137.db2.gz LEPOHGGYDVZOQN-JTQLQIEISA-N 0 0 185.267 1.494 10 30 ADEERN C=CC[NH2+][C@@H](CCCC)C(=O)[O-] 51960775 166189194 /nfs/dbraw/zinc/18/91/94/166189194.db2.gz CPGIQZLCQUUDQF-QMMMGPOBSA-N 0 0 171.240 1.405 10 30 ADEERN C=CC[NH2+][C@@]1(C(=O)[O-])CCCC[C@@H]1C 41731525 166189236 /nfs/dbraw/zinc/18/92/36/166189236.db2.gz WPZDEEMRRVOTKT-ONGXEEELSA-N 0 0 197.278 1.796 10 30 ADEERN C=CCN[C@@H](C(=O)OCC)C(C)C 51962433 166189253 /nfs/dbraw/zinc/18/92/53/166189253.db2.gz CWLHSZUHORIOCI-SECBINFHSA-N 0 0 185.267 1.350 10 30 ADEERN C=CCN[C@@]1(C#N)CCCSC1 61590476 166189264 /nfs/dbraw/zinc/18/92/64/166189264.db2.gz AHTAFSUETOASFQ-SECBINFHSA-N 0 0 182.292 1.551 10 30 ADEERN C=CCN[C@@H](C#N)[C@@H](C)CC 51960311 166189308 /nfs/dbraw/zinc/18/93/08/166189308.db2.gz AWJQHFQWAIIVTR-IUCAKERBSA-N 0 0 152.241 1.700 10 30 ADEERN C=CCN[C@@H](C(=O)OC)[C@@H](C)CC 49801993 166189322 /nfs/dbraw/zinc/18/93/22/166189322.db2.gz YTVPEKCHRLWDJU-DTWKUNHWSA-N 0 0 185.267 1.350 10 30 ADEERN C=CCN[C@@H]1OC(=O)c2ccccc21 82689714 166189327 /nfs/dbraw/zinc/18/93/27/166189327.db2.gz SQLUARKWMRWMSH-SNVBAGLBSA-N 0 0 189.214 1.631 10 30 ADEERN C=CC[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 70502141 166189336 /nfs/dbraw/zinc/18/93/36/166189336.db2.gz AVAOIQFZGRFGHZ-RKDXNWHRSA-N 0 0 183.251 1.405 10 30 ADEERN C=CC[NH2+][C@@H](C(=O)[O-])C1CCCC1 51960752 166189383 /nfs/dbraw/zinc/18/93/83/166189383.db2.gz RKMNAGMMPIEWBF-SECBINFHSA-N 0 0 183.251 1.405 10 30 ADEERN C=CCN[C@@](C)(CC(C)C)C(=O)OC 51961194 166189424 /nfs/dbraw/zinc/18/94/24/166189424.db2.gz QFYUYWCQCZMQKU-NSHDSACASA-N 0 0 199.294 1.740 10 30 ADEERN C=CCN[C@@H](CCC)C(=O)OCC 51961726 166189433 /nfs/dbraw/zinc/18/94/33/166189433.db2.gz FNMARWDYYOBCGG-VIFPVBQESA-N 0 0 185.267 1.494 10 30 ADEERN C=CCN[C@@H](C#N)Cc1ccccc1 51959983 166189525 /nfs/dbraw/zinc/18/95/25/166189525.db2.gz PJQHRMTVZQCMRQ-GFCCVEGCSA-N 0 0 186.258 1.897 10 30 ADEERN C=CCN[C@@H](CC)C(=O)OCC 51961722 166189531 /nfs/dbraw/zinc/18/95/31/166189531.db2.gz 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166189666 /nfs/dbraw/zinc/18/96/66/166189666.db2.gz WNXVEGBTYUNRNL-QMMMGPOBSA-N 0 0 171.240 1.261 10 30 ADEERN C=CCN[C@@H](C(=O)OC)[C@H](C)CCC 51961621 166189702 /nfs/dbraw/zinc/18/97/02/166189702.db2.gz CTDUURBJMXBSGU-NXEZZACHSA-N 0 0 199.294 1.740 10 30 ADEERN C=CCN[C@H](C#N)[C@@H](C)CC 51960307 166189714 /nfs/dbraw/zinc/18/97/14/166189714.db2.gz AWJQHFQWAIIVTR-DTWKUNHWSA-N 0 0 152.241 1.700 10 30 ADEERN C=CCNS(=O)(=O)C1CCCC1 40642718 166189722 /nfs/dbraw/zinc/18/97/22/166189722.db2.gz RJQURCTYYAVGST-UHFFFAOYSA-N 0 0 189.280 1.034 10 30 ADEERN C=CCN[C@H](C#N)c1ccc(O)cc1 51960105 166189747 /nfs/dbraw/zinc/18/97/47/166189747.db2.gz DVDAUDJPPKGPDU-LLVKDONJSA-N 0 0 188.230 1.732 10 30 ADEERN C=CCN[C@@](C)(C#N)CCC 51960145 166189750 /nfs/dbraw/zinc/18/97/50/166189750.db2.gz DOZYHNGQIMJKFG-SECBINFHSA-N 0 0 152.241 1.844 10 30 ADEERN C=CC[NH2+][C@@H]1CCCC[C@@H]1C(=O)[O-] 8698801 166189751 /nfs/dbraw/zinc/18/97/51/166189751.db2.gz QFLQBFSEWCDAOG-DTWKUNHWSA-N 0 0 183.251 1.405 10 30 ADEERN C=CCNCc1cscn1 40420190 166189752 /nfs/dbraw/zinc/18/97/52/166189752.db2.gz BLWSFWDFYAPZMY-UHFFFAOYSA-N 0 0 154.238 1.419 10 30 ADEERN C=CCN[C@@H](C#N)c1cccc(O)c1 51960099 166189775 /nfs/dbraw/zinc/18/97/75/166189775.db2.gz RSXWWSWFWLXFLA-NSHDSACASA-N 0 0 188.230 1.732 10 30 ADEERN C=CCN[C@@H](C(=O)OC)C(C)(C)C 51961598 166189792 /nfs/dbraw/zinc/18/97/92/166189792.db2.gz NLVOJTVRVJSBLU-QMMMGPOBSA-N 0 0 185.267 1.350 10 30 ADEERN C=CCN[C@@H](C(=O)OCC)C(C)(C)C 51962451 166189799 /nfs/dbraw/zinc/18/97/99/166189799.db2.gz JWGWYPCXSMWFRX-VIFPVBQESA-N 0 0 199.294 1.740 10 30 ADEERN C=CCNCc1csc(C)n1 20252781 166189807 /nfs/dbraw/zinc/18/98/07/166189807.db2.gz TYWGOFNSGHPZQA-UHFFFAOYSA-N 0 0 168.265 1.727 10 30 ADEERN C=CC[NH2+][C@@H](CCCCC)C(=O)[O-] 51960538 166189824 /nfs/dbraw/zinc/18/98/24/166189824.db2.gz LUWRWJJKLCZKSY-VIFPVBQESA-N 0 0 185.267 1.796 10 30 ADEERN C=CCNCc1csc(N)n1 82529186 166189830 /nfs/dbraw/zinc/18/98/30/166189830.db2.gz LGGURSLHGJKDCP-UHFFFAOYSA-N 0 0 169.253 1.001 10 30 ADEERN C=CCN[C@H](C#N)c1ccc(C#N)cc1 51960069 166189834 /nfs/dbraw/zinc/18/98/34/166189834.db2.gz ZQDDLCVFRKJTOQ-GFCCVEGCSA-N 0 0 197.241 1.899 10 30 ADEERN C=CCN[C@@H](C#N)CC(C)C 51960114 166189838 /nfs/dbraw/zinc/18/98/38/166189838.db2.gz XUFLUGZJQJLWEY-SECBINFHSA-N 0 0 152.241 1.700 10 30 ADEERN C=CCN[C@H](C#N)c1cccc(C#N)c1 51960023 166189877 /nfs/dbraw/zinc/18/98/77/166189877.db2.gz QCDAZSBFEZBXSW-GFCCVEGCSA-N 0 0 197.241 1.899 10 30 ADEERN C=CCN[C@@H](C#N)CC 43539057 166189918 /nfs/dbraw/zinc/18/99/18/166189918.db2.gz ZMOPOAASRZXVNH-SSDOTTSWSA-N 0 0 124.187 1.064 10 30 ADEERN C=CCN[C@@H](C#N)[C@H](C)CC 51960309 166190046 /nfs/dbraw/zinc/19/00/46/166190046.db2.gz AWJQHFQWAIIVTR-BDAKNGLRSA-N 0 0 152.241 1.700 10 30 ADEERN C=CCN[C@@H](CC(C)C)C(=O)OC 38301741 166190057 /nfs/dbraw/zinc/19/00/57/166190057.db2.gz WEIWEPKUNKYJCT-VIFPVBQESA-N 0 0 185.267 1.350 10 30 ADEERN C=CCN[C@@](C)(C(=O)OCC)C1CC1 51962053 166190068 /nfs/dbraw/zinc/19/00/68/166190068.db2.gz QVNDNSJNGOFLAJ-LLVKDONJSA-N 0 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10 30 ADEERN C=CCn1cnc2cc(N)ccc21 8699367 166210209 /nfs/dbraw/zinc/21/02/09/166210209.db2.gz YJDIUHKFWZJQSI-UHFFFAOYSA-N 0 0 173.219 1.805 10 30 ADEERN C=CCn1nnc(C#N)c1C1CC1 62288672 166210230 /nfs/dbraw/zinc/21/02/30/166210230.db2.gz XOJWNMCAQCSMSK-UHFFFAOYSA-N 0 0 174.207 1.213 10 30 ADEERN C=CCn1cnc(C)c1C 72190236 166210347 /nfs/dbraw/zinc/21/03/47/166210347.db2.gz RVDOTMBBIKZOIC-UHFFFAOYSA-N 0 0 136.198 1.686 10 30 ADEERN C=CCn1nnc2cc(C=O)ccc21 77019036 166210444 /nfs/dbraw/zinc/21/04/44/166210444.db2.gz IRRHXNGERDFVIP-UHFFFAOYSA-N 0 0 187.202 1.430 10 30 ADEERN C=CCn1ccnc1CC 41392129 166210480 /nfs/dbraw/zinc/21/04/80/166210480.db2.gz IPRUYNUSMDGXCX-UHFFFAOYSA-N 0 0 136.198 1.632 10 30 ADEERN C=CCn1cccc1C(C)=O 39069608 166210571 /nfs/dbraw/zinc/21/05/71/166210571.db2.gz CVBQXIJIMKSJSR-UHFFFAOYSA-N 0 0 149.193 1.877 10 30 ADEERN C=CCn1cncc1C=C 39078080 166210676 /nfs/dbraw/zinc/21/06/76/166210676.db2.gz AOILSTWHMSRZQP-UHFFFAOYSA-N 0 0 134.182 1.712 10 30 ADEERN C=CCn1nnc(C#N)c1C(C)(C)C 62288663 166210789 /nfs/dbraw/zinc/21/07/89/166210789.db2.gz HHCAUWZMHPHBGS-UHFFFAOYSA-N 0 0 190.250 1.633 10 30 ADEERN C=CCn1nc(C)cc1C=O 72209918 166210800 /nfs/dbraw/zinc/21/08/00/166210800.db2.gz ALKWPOSQMOCTNO-UHFFFAOYSA-N 0 0 150.181 1.190 10 30 ADEERN C=CCn1nnc(C#N)c1C(C)C 62288659 166210833 /nfs/dbraw/zinc/21/08/33/166210833.db2.gz QJDPFMIIXGSQAE-UHFFFAOYSA-N 0 0 176.223 1.459 10 30 ADEERN C=COC(=O)N1CCC(C#N)CC1 75569998 166210873 /nfs/dbraw/zinc/21/08/73/166210873.db2.gz ONFOTEHIMRBNDC-UHFFFAOYSA-N 0 0 180.207 1.502 10 30 ADEERN C=CCn1nc(C2CC2)ccc1=O 306148261 166210920 /nfs/dbraw/zinc/21/09/20/166210920.db2.gz AMPLIMQJYLGSQJ-UHFFFAOYSA-N 0 0 176.219 1.307 10 30 ADEERN C=CCn1ccnc1Br 58520538 166210921 /nfs/dbraw/zinc/21/09/21/166210921.db2.gz NMBVJXCZOUFFBD-UHFFFAOYSA-N 0 0 187.040 1.832 10 30 ADEERN C=CCn1ccncc1=S 39124495 166210997 /nfs/dbraw/zinc/21/09/97/166210997.db2.gz MYKKECCQYASDSM-UHFFFAOYSA-N 0 0 152.222 1.799 10 30 ADEERN C=CCn1cnc2ccccc2c1=O 226363 166211027 /nfs/dbraw/zinc/21/10/27/166211027.db2.gz FDFBFFOVAJHQIT-UHFFFAOYSA-N 0 0 186.214 1.583 10 30 ADEERN C=CCn1nnc(C#N)c1C1CCC1 62289092 166211050 /nfs/dbraw/zinc/21/10/50/166211050.db2.gz MWXQQXDYCGLVNB-UHFFFAOYSA-N 0 0 188.234 1.603 10 30 ADEERN C=CCn1cnc2c(Cl)ncnc21 4887370 166211053 /nfs/dbraw/zinc/21/10/53/166211053.db2.gz NWYUAMYVLXYJNQ-UHFFFAOYSA-N 0 0 194.625 1.666 10 30 ADEERN C=COc1ccc(C#N)c(C#N)c1 39089720 166212137 /nfs/dbraw/zinc/21/21/37/166212137.db2.gz FVSXHOQQAVWFLP-UHFFFAOYSA-N 0 0 170.171 1.952 10 30 ADEERN C=COCCC#N 75517066 166212233 /nfs/dbraw/zinc/21/22/33/166212233.db2.gz YKNZKOHIKKTXPC-UHFFFAOYSA-N 0 0 97.117 1.060 10 30 ADEERN C=C[C@@H](C)Sc1nc(N)cc(=O)[nH]1 49572713 166212582 /nfs/dbraw/zinc/21/25/82/166212582.db2.gz NANYBQVILSRPEZ-RXMQYKEDSA-N 0 0 197.263 1.019 10 30 ADEERN C=C[C@@H](C)N(CC)CC(=O)OCC 52144746 166212595 /nfs/dbraw/zinc/21/25/95/166212595.db2.gz YBXROMLSYBZBDZ-SECBINFHSA-N 0 0 185.267 1.446 10 30 ADEERN C=C[C@@H](C)[NH2+][C@H](C(=O)[O-])C(C)C 52143480 166212632 /nfs/dbraw/zinc/21/26/32/166212632.db2.gz WJFKIAKKNLGJEL-SFYZADRCSA-N 0 0 171.240 1.260 10 30 ADEERN C=C[C@@H](C)[NH2+][C@H](CC(C)C)C(=O)[O-] 52143709 166212655 /nfs/dbraw/zinc/21/26/55/166212655.db2.gz CYAACHAASCBYFD-RKDXNWHRSA-N 0 0 185.267 1.650 10 30 ADEERN C=C[C@@H](C)C[C@@H](O)CC 52144596 166212664 /nfs/dbraw/zinc/21/26/64/166212664.db2.gz SITARXSKKLYWRW-SFYZADRCSA-N 0 0 128.215 1.970 10 30 ADEERN C=C[C@@H](C)Sc1nnc(N)n1C 52142570 166212739 /nfs/dbraw/zinc/21/27/39/166212739.db2.gz PTOUDCHYIJLGDP-RXMQYKEDSA-N 0 0 184.268 1.064 10 30 ADEERN C=C[C@@H](C)N(CC(=O)OCC)C1CC1 49573366 166212748 /nfs/dbraw/zinc/21/27/48/166212748.db2.gz MKIRDULLCPCESJ-SECBINFHSA-N 0 0 197.278 1.588 10 30 ADEERN C=C[C@@H](CO)CO[C@@H]1CCCCO1 150268543 166212759 /nfs/dbraw/zinc/21/27/59/166212759.db2.gz UFYDMQCKEYPUOD-VHSXEESVSA-N 0 0 186.251 1.324 10 30 ADEERN C=C[C@@H](C)SCCO 52143794 166212774 /nfs/dbraw/zinc/21/27/74/166212774.db2.gz 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/nfs/dbraw/zinc/21/28/25/166212825.db2.gz OYPQPXZLQPYHNU-SECBINFHSA-N 0 0 185.267 1.446 10 30 ADEERN C=C[C@@H](C)Sc1nnc(N)s1 49572711 166212828 /nfs/dbraw/zinc/21/28/28/166212828.db2.gz LRLCZXRKKHKOND-SCSAIBSYSA-N 0 0 187.293 1.787 10 30 ADEERN C=C[C@@H](C)[N@H+](CC(=O)[O-])C1CCCC1 52143600 166212830 /nfs/dbraw/zinc/21/28/30/166212830.db2.gz GVMSDLQJTWCQQS-SECBINFHSA-N 0 0 197.278 1.890 10 30 ADEERN C=C[C@@H](C)C[C@H](O)CC 52144600 166212833 /nfs/dbraw/zinc/21/28/33/166212833.db2.gz SITARXSKKLYWRW-HTQZYQBOSA-N 0 0 128.215 1.970 10 30 ADEERN C=C[C@@H](CO)COCc1ccccc1 196874145 166212866 /nfs/dbraw/zinc/21/28/66/166212866.db2.gz QXZTXQVRDPVCDJ-NSHDSACASA-N 0 0 192.258 1.998 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCC[C@H](C(=O)[O-])C1 52143499 166212871 /nfs/dbraw/zinc/21/28/71/166212871.db2.gz PLZBGPZLMAHTMQ-BDAKNGLRSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@@H](C)N1CCC[C@@H]1C(=O)OC 52144735 166212875 /nfs/dbraw/zinc/21/28/75/166212875.db2.gz SEXVTTVXRSZYMH-RKDXNWHRSA-N 0 0 183.251 1.198 10 30 ADEERN C=C[C@@H](C)N(CCC)CC(=O)OCC 52144752 166212894 /nfs/dbraw/zinc/21/28/94/166212894.db2.gz JFIFCYPQVOLHLE-SNVBAGLBSA-N 0 0 199.294 1.836 10 30 ADEERN C=C[C@@H](C)[N@@H+](CC(=O)[O-])CC1CC1 52143539 166212898 /nfs/dbraw/zinc/21/28/98/166212898.db2.gz OHPQLGCTCWYIJU-MRVPVSSYSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@@H](C)C[C@@H](O)COC 52144728 166212902 /nfs/dbraw/zinc/21/29/02/166212902.db2.gz LDTRRZGILWMRBP-HTQZYQBOSA-N 0 0 144.214 1.206 10 30 ADEERN C=C[C@@H](C)CC#N 39317754 166212909 /nfs/dbraw/zinc/21/29/09/166212909.db2.gz YTRFECUANDWSMV-ZCFIWIBFSA-N 0 0 95.145 1.722 10 30 ADEERN C=C[C@@H](C)NC(C)=S 17157246 166212921 /nfs/dbraw/zinc/21/29/21/166212921.db2.gz CCHPJFBNJYFAAM-RXMQYKEDSA-N 0 0 129.228 1.498 10 30 ADEERN C=C[C@@H](CC(C)=O)OC 34156276 166212932 /nfs/dbraw/zinc/21/29/32/166212932.db2.gz KKTNCVGKDACVDE-ZETCQYMHSA-N 0 0 128.171 1.167 10 30 ADEERN C=C[C@@H](C)CC=O 2039254 166212942 /nfs/dbraw/zinc/21/29/42/166212942.db2.gz MWSZRPZREJBOIP-ZCFIWIBFSA-N 0 0 98.145 1.398 10 30 ADEERN C=C[C@@H](C)[NH2+][C@](C)(CCC)C(=O)[O-] 52143529 166212944 /nfs/dbraw/zinc/21/29/44/166212944.db2.gz DZKGJPWXNGWXNN-PSASIEDQSA-N 0 0 185.267 1.794 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCC[C@@H]1C(=O)[O-] 52143493 166212945 /nfs/dbraw/zinc/21/29/45/166212945.db2.gz JZIFOLWFLSAYSK-HTQZYQBOSA-N 0 0 169.224 1.110 10 30 ADEERN C=C[C@@H](C)[N@H+](C)CCCC(=O)[O-] 52143689 166212960 /nfs/dbraw/zinc/21/29/60/166212960.db2.gz UNSOKTSKMOXREI-MRVPVSSYSA-N 0 0 171.240 1.358 10 30 ADEERN C=C[C@@H](C)[NH2+][C@@H](CCC)C(=O)[O-] 52143534 166212968 /nfs/dbraw/zinc/21/29/68/166212968.db2.gz UMNXEFWIEJVWHB-SFYZADRCSA-N 0 0 171.240 1.404 10 30 ADEERN C=C[C@@H](C)CC(C)=O 39067150 166212972 /nfs/dbraw/zinc/21/29/72/166212972.db2.gz MXGGBUKCVFGCAG-ZCFIWIBFSA-N 0 0 112.172 1.788 10 30 ADEERN C=C[C@@H](C)CC(=O)COC 52143450 166212989 /nfs/dbraw/zinc/21/29/89/166212989.db2.gz FJLNGRDAAQBCFK-SSDOTTSWSA-N 0 0 142.198 1.414 10 30 ADEERN C=C[C@@H](C)[NH2+]C1CCC(C(=O)[O-])CC1 52143542 166212992 /nfs/dbraw/zinc/21/29/92/166212992.db2.gz NJSJOGQJDLGOOQ-XNWIYYODSA-N 0 0 197.278 1.794 10 30 ADEERN C=C[C@@H](C)[N@H+](CC(=O)[O-])C1CC1 52143620 166212993 /nfs/dbraw/zinc/21/29/93/166212993.db2.gz VTKUFFPYJMFBTE-SSDOTTSWSA-N 0 0 169.224 1.110 10 30 ADEERN C=C[C@@H](C)[NH2+][C@H](CCC)C(=O)[O-] 52143536 166213003 /nfs/dbraw/zinc/21/30/03/166213003.db2.gz UMNXEFWIEJVWHB-HTQZYQBOSA-N 0 0 171.240 1.404 10 30 ADEERN C=C[C@@H](C)[C@H](C#N)C(=O)OCC 34200244 166213014 /nfs/dbraw/zinc/21/30/14/166213014.db2.gz UVCCROCQNMRNNP-SFYZADRCSA-N 0 0 167.208 1.511 10 30 ADEERN C=C[C@@H](C)[N@H+](CCC)CC(=O)[O-] 52143646 166213015 /nfs/dbraw/zinc/21/30/15/166213015.db2.gz IAQBSYSHPLNWOE-MRVPVSSYSA-N 0 0 171.240 1.358 10 30 ADEERN C=C[C@@H](C)[NH2+]C(C)(C)C(=O)[O-] 17534603 166213018 /nfs/dbraw/zinc/21/30/18/166213018.db2.gz OGAXCYDGDYHXTJ-ZCFIWIBFSA-N 0 0 157.213 1.014 10 30 ADEERN C=C[C@@H](C)[C@H](F)C(=O)N1CCCC1 197029006 166213038 /nfs/dbraw/zinc/21/30/38/166213038.db2.gz UIBBWDRTKVLSEF-BDAKNGLRSA-N 0 0 185.242 1.769 10 30 ADEERN C=C[C@@H](C)NC(=O)c1ccn(C)c1 307171910 166213054 /nfs/dbraw/zinc/21/30/54/166213054.db2.gz HGWHUGMRFHDKDO-MRVPVSSYSA-N 0 0 178.235 1.329 10 30 ADEERN C=C[C@@H](C)[C@@H](F)C(=O)N1CCCC1 39054979 166213059 /nfs/dbraw/zinc/21/30/59/166213059.db2.gz UIBBWDRTKVLSEF-RKDXNWHRSA-N 0 0 185.242 1.769 10 30 ADEERN C=C[C@@H](C)N(CC(=O)OC)C(C)C 49573029 166213072 /nfs/dbraw/zinc/21/30/72/166213072.db2.gz DFZLRBDZHOPZDI-SECBINFHSA-N 0 0 185.267 1.444 10 30 ADEERN C=C[C@@H](C)[C@H]1CCC[C@@H]1O 52144539 166213087 /nfs/dbraw/zinc/21/30/87/166213087.db2.gz SMRYNAWGXVSQGE-HLTSFMKQSA-N 0 0 140.226 1.970 10 30 ADEERN C=C[C@@H](C)CCC=O 33605187 166213088 /nfs/dbraw/zinc/21/30/88/166213088.db2.gz ONNBZNJCHJAMQS-SSDOTTSWSA-N 0 0 112.172 1.788 10 30 ADEERN C=C[C@@H](C)[C@H](C)[C@@H](C)O 52144630 166213091 /nfs/dbraw/zinc/21/30/91/166213091.db2.gz OBFQIDWDZWZMGD-GJMOJQLCSA-N 0 0 128.215 1.825 10 30 ADEERN C=C[C@@H](C)[N@H+](C)C(C)(C)C(=O)[O-] 61171619 166213093 /nfs/dbraw/zinc/21/30/93/166213093.db2.gz UGQMTDYIFRZQSH-SSDOTTSWSA-N 0 0 171.240 1.356 10 30 ADEERN C=C[C@@H](C)[C@](C)(O)CC 20231431 166213112 /nfs/dbraw/zinc/21/31/12/166213112.db2.gz VQOIEBBAEXCVRV-HTQZYQBOSA-N 0 0 128.215 1.970 10 30 ADEERN C=C[C@@H](C)[N@H+](CCC(=O)[O-])C1CC1 52143545 166213118 /nfs/dbraw/zinc/21/31/18/166213118.db2.gz PTJVHSPISLVQRX-MRVPVSSYSA-N 0 0 183.251 1.500 10 30 ADEERN C=C[C@@H](C=O)CCC 39250809 166213148 /nfs/dbraw/zinc/21/31/48/166213148.db2.gz KPGOUCFKROOYTQ-SSDOTTSWSA-N 0 0 112.172 1.788 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCC[C@@H]1CC(=O)[O-] 52143667 166213156 /nfs/dbraw/zinc/21/31/56/166213156.db2.gz FTAQUWNVQUCVFT-RKDXNWHRSA-N 0 0 183.251 1.500 10 30 ADEERN C=C[C@@H](C)[C@H](F)C(C)=O 39068513 166213161 /nfs/dbraw/zinc/21/31/61/166213161.db2.gz LZKMXZLQIDECTE-VDTYLAMSSA-N 0 0 130.162 1.736 10 30 ADEERN C=C[C@@H](C)[C@@H](C=C)C=O 62715154 166213204 /nfs/dbraw/zinc/21/32/04/166213204.db2.gz XGSKJNIKYTYMMG-SFYZADRCSA-N 0 0 124.183 1.810 10 30 ADEERN C=C[C@@H](C)N[C@H](CC(C)C)C(=O)OC 52143720 166213214 /nfs/dbraw/zinc/21/32/14/166213214.db2.gz DZAAZKJCDAVVML-NXEZZACHSA-N 0 0 199.294 1.738 10 30 ADEERN C=C[C@@H](C)[N@@H+](CC(=O)[O-])C(C)C 52143585 166213232 /nfs/dbraw/zinc/21/32/32/166213232.db2.gz BFIHHCKBAADCHD-MRVPVSSYSA-N 0 0 171.240 1.356 10 30 ADEERN C=C[C@@H](C)[N@@H+](CCC(=O)[O-])C(C)C 52143589 166213238 /nfs/dbraw/zinc/21/32/38/166213238.db2.gz CRAVTJAUPYHTAG-SECBINFHSA-N 0 0 185.267 1.746 10 30 ADEERN C=C[C@@H](C)C[C@@H](C)O 2508070 166213241 /nfs/dbraw/zinc/21/32/41/166213241.db2.gz RKXRAFMFAMIVLI-RNFRBKRXSA-N 0 0 114.188 1.579 10 30 ADEERN C=C[C@@H](C)[NH2+][C@@H](C(=O)[O-])C(C)C 52143484 166213244 /nfs/dbraw/zinc/21/32/44/166213244.db2.gz WJFKIAKKNLGJEL-HTQZYQBOSA-N 0 0 171.240 1.260 10 30 ADEERN C=C[C@@H](C)C[C@H](C)O 52144557 166213252 /nfs/dbraw/zinc/21/32/52/166213252.db2.gz RKXRAFMFAMIVLI-RQJHMYQMSA-N 0 0 114.188 1.579 10 30 ADEERN C=C[C@@H](CO)CO[C@H]1CCCCO1 150268955 166213256 /nfs/dbraw/zinc/21/32/56/166213256.db2.gz UFYDMQCKEYPUOD-UWVGGRQHSA-N 0 0 186.251 1.324 10 30 ADEERN C=C[C@@H](C)N[C@H](C(=O)OC)C(C)C 52143696 166213271 /nfs/dbraw/zinc/21/32/71/166213271.db2.gz HMQFUBRKVOIIGW-BDAKNGLRSA-N 0 0 185.267 1.348 10 30 ADEERN C=C[C@@H](C)[C@@H](F)C(C)=O 39068515 166213273 /nfs/dbraw/zinc/21/32/73/166213273.db2.gz LZKMXZLQIDECTE-IYSWYEEDSA-N 0 0 130.162 1.736 10 30 ADEERN C=C[C@@H](C)[NH+]1CCC(C(=O)[O-])CC1 52143504 166213274 /nfs/dbraw/zinc/21/32/74/166213274.db2.gz LRMUJMABHLUPNI-MRVPVSSYSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@@H](C)Sc1nc(N)n[nH]1 49572709 166213278 /nfs/dbraw/zinc/21/32/78/166213278.db2.gz KEIZUFOGTYAWRK-SCSAIBSYSA-N 0 0 170.241 1.054 10 30 ADEERN C=C[C@@H](C)[N@H+](CC)CCC(=O)[O-] 52143652 166213293 /nfs/dbraw/zinc/21/32/93/166213293.db2.gz IPCGDPWVFHBLSP-MRVPVSSYSA-N 0 0 171.240 1.358 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCCC[C@@H]1C(=O)[O-] 52143509 166213295 /nfs/dbraw/zinc/21/32/95/166213295.db2.gz DRMUVIDRWBISBI-RKDXNWHRSA-N 0 0 183.251 1.500 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCCC[C@@H]1CC(=O)[O-] 52143656 166213297 /nfs/dbraw/zinc/21/32/97/166213297.db2.gz DLQFTAROIGXZGW-NXEZZACHSA-N 0 0 197.278 1.890 10 30 ADEERN C=C[C@@H](C)C[C@H](O)COC 52144722 166213299 /nfs/dbraw/zinc/21/32/99/166213299.db2.gz LDTRRZGILWMRBP-SFYZADRCSA-N 0 0 144.214 1.206 10 30 ADEERN C=C[C@@H](C)[NH2+][C@@](C)(CCC)C(=O)[O-] 52143526 166213300 /nfs/dbraw/zinc/21/33/00/166213300.db2.gz DZKGJPWXNGWXNN-SCZZXKLOSA-N 0 0 185.267 1.794 10 30 ADEERN C=C[C@@H](C)[C@@H](C#N)C(=O)OCC 34200246 166213303 /nfs/dbraw/zinc/21/33/03/166213303.db2.gz UVCCROCQNMRNNP-HTQZYQBOSA-N 0 0 167.208 1.511 10 30 ADEERN C=C[C@@H](C)[NH2+][C@@H](CC(C)C)C(=O)[O-] 52143707 166213316 /nfs/dbraw/zinc/21/33/16/166213316.db2.gz CYAACHAASCBYFD-BDAKNGLRSA-N 0 0 185.267 1.650 10 30 ADEERN C=C[C@@H](C)N(CC)CC(=O)OC 52144778 166213319 /nfs/dbraw/zinc/21/33/19/166213319.db2.gz SNQQUSNBSGXVCU-MRVPVSSYSA-N 0 0 171.240 1.056 10 30 ADEERN C=C[C@@H](O)[C@H](CCC)C(=O)OCC 38600305 166214272 /nfs/dbraw/zinc/21/42/72/166214272.db2.gz PMLDEXGHONSIST-DTWKUNHWSA-N 0 0 186.251 1.513 10 30 in-vitro ADEERN C=C[C@@H](O)c1cccc(C#N)c1 122064795 166214284 /nfs/dbraw/zinc/21/42/84/166214284.db2.gz HOWPYAYKBZTZCR-SNVBAGLBSA-N 0 0 159.188 1.778 10 30 ADEERN C=C[C@@H]1CC(C(C)=O)=C(C)O1 39069891 166214338 /nfs/dbraw/zinc/21/43/38/166214338.db2.gz RLPODDUYUDTWCE-MRVPVSSYSA-N 0 0 152.193 1.824 10 30 ADEERN C=C[C@@H]1CN(C)C(=O)/C1=C\C 39059274 166214451 /nfs/dbraw/zinc/21/44/51/166214451.db2.gz PIYUMVQYLDRITF-BESBCXERSA-N 0 0 151.209 1.207 10 30 ADEERN C=C[C@@H](O)c1cccnc1 39051433 166214507 /nfs/dbraw/zinc/21/45/07/166214507.db2.gz IBIMKOBOBMXBBH-MRVPVSSYSA-N 0 0 135.166 1.301 10 30 ADEERN C=C[C@@H]1COC(=O)N1C(C)C 39103358 166214545 /nfs/dbraw/zinc/21/45/45/166214545.db2.gz BQTFCPOGQLDLDW-SSDOTTSWSA-N 0 0 155.197 1.402 10 30 ADEERN C=C[C@@H]1CCC[C@@H]1C=O 75521120 166214560 /nfs/dbraw/zinc/21/45/60/166214560.db2.gz KTBGQPYIHSZPIM-HTQZYQBOSA-N 0 0 124.183 1.788 10 30 ADEERN C=C[C@@H](O)c1ccc2c(c1)OCO2 2037363 166214567 /nfs/dbraw/zinc/21/45/67/166214567.db2.gz VVBJNJFYBCLUAH-MRVPVSSYSA-N 0 0 178.187 1.635 10 30 biogenic,in-vitro ADEERN C=C[C@@H](O)c1nccs1 39134751 166214579 /nfs/dbraw/zinc/21/45/79/166214579.db2.gz WKUOSZBLFAKIFY-RXMQYKEDSA-N 0 0 141.195 1.363 10 30 ADEERN C=C[C@@H](OC)C1(O)CCCCC1 104840249 166214617 /nfs/dbraw/zinc/21/46/17/166214617.db2.gz XJWCZIJLMMJYTB-SECBINFHSA-N 0 0 170.252 1.883 10 30 ADEERN C=C[C@@H](O)C[C@@H]1CCCO1 34144074 166214647 /nfs/dbraw/zinc/21/46/47/166214647.db2.gz BTAZGMMNPLRTLM-SFYZADRCSA-N 0 0 142.198 1.102 10 30 ADEERN C=C[C@@H]1CC[C@@H](O)[C@@H]1CC(C)(C)O 222400935 166214708 /nfs/dbraw/zinc/21/47/08/166214708.db2.gz ZPAPSLNCLCQZGU-OPRDCNLKSA-N 0 0 184.279 1.721 10 30 ADEERN C=C[C@@H](O)C[C@H]1CCCO1 34144076 166214729 /nfs/dbraw/zinc/21/47/29/166214729.db2.gz BTAZGMMNPLRTLM-HTQZYQBOSA-N 0 0 142.198 1.102 10 30 ADEERN C=C[C@@H](O)c1cccc(O)c1 28334246 166214754 /nfs/dbraw/zinc/21/47/54/166214754.db2.gz AKBICXNCRYOVOP-SECBINFHSA-N 0 0 150.177 1.612 10 30 ADEERN C=C[C@@H](O)c1ccsc1 83813459 166214767 /nfs/dbraw/zinc/21/47/67/166214767.db2.gz VDSSFVWDWRWNLV-SSDOTTSWSA-N 0 0 140.207 1.968 10 30 ADEERN C=C[C@@H](O)[C@@H](CCC)C(=O)OCC 38600309 166214783 /nfs/dbraw/zinc/21/47/83/166214783.db2.gz PMLDEXGHONSIST-RKDXNWHRSA-N 0 0 186.251 1.513 10 30 in-vitro ADEERN C=C[C@@H]1CCCN1C(=O)OC 196214503 166214922 /nfs/dbraw/zinc/21/49/22/166214922.db2.gz XLLWNJWYLGZYQN-SSDOTTSWSA-N 0 0 155.197 1.403 10 30 ADEERN C=C[C@@H](O)c1ccccn1 39050802 166214939 /nfs/dbraw/zinc/21/49/39/166214939.db2.gz ALCRMTFJJRJLRV-MRVPVSSYSA-N 0 0 135.166 1.301 10 30 ADEERN C=C[C@@H](Cc1ccccc1)NC(C)=O 45820442 166214957 /nfs/dbraw/zinc/21/49/57/166214957.db2.gz GMYNWLHHAQXZAI-LBPRGKRZSA-N 0 0 189.258 1.920 10 30 ADEERN C=C[C@@H]1CC(=O)C(=C(C)C)O1 145241024 166214965 /nfs/dbraw/zinc/21/49/65/166214965.db2.gz OEWJGGFVNWGWEV-SSDOTTSWSA-N 0 0 152.193 1.824 10 30 ADEERN C=C[C@@H](O)C/C=C/CC 3630807 166215001 /nfs/dbraw/zinc/21/50/01/166215001.db2.gz APFBWMGEGSELQP-HQZHTGGTSA-N 0 0 126.199 1.890 10 30 endogenous,in-man ADEERN C=C[C@@H]1CC=C[C@@H]1CC=O 75525207 166215027 /nfs/dbraw/zinc/21/50/27/166215027.db2.gz AYQQEKGUJISVSJ-RKDXNWHRSA-N 0 0 136.194 1.954 10 30 ADEERN C=C[C@@H](O)C(F)(F)F 39437122 166215031 /nfs/dbraw/zinc/21/50/31/166215031.db2.gz WYTUDWNSOPEAIA-GSVOUGTGSA-N 0 0 126.077 1.096 10 30 ADEERN C=C[C@@H](O)c1ccccc1O 28133422 166215053 /nfs/dbraw/zinc/21/50/53/166215053.db2.gz CWHOMRAMOKBXFA-MRVPVSSYSA-N 0 0 150.177 1.612 10 30 ADEERN C=C[C@@H]1CCC[C@H](CO)S1 196442259 166215064 /nfs/dbraw/zinc/21/50/64/166215064.db2.gz WCYRFCXJEGAEOV-HTQZYQBOSA-N 0 0 158.266 1.819 10 30 ADEERN C=C[C@@H](O)c1ccoc1 38234574 166215075 /nfs/dbraw/zinc/21/50/75/166215075.db2.gz JMIRTRGJNXANJU-SSDOTTSWSA-N 0 0 124.139 1.499 10 30 ADEERN C=C[C@@H]1CCC[C@H]1C=O 34598877 166215079 /nfs/dbraw/zinc/21/50/79/166215079.db2.gz KTBGQPYIHSZPIM-SFYZADRCSA-N 0 0 124.183 1.788 10 30 ADEERN C=C[C@@H](O)[C@@H](C)CC 38891070 166215084 /nfs/dbraw/zinc/21/50/84/166215084.db2.gz FLQMUDTVHWBSDL-NKWVEPMBSA-N 0 0 114.188 1.579 10 30 ADEERN C=C[C@@H](O)CC[C@@H]1OC1(C)C 104835362 166215094 /nfs/dbraw/zinc/21/50/94/166215094.db2.gz ONYGAMGRMQYKBN-SFYZADRCSA-N 0 0 156.225 1.491 10 30 ADEERN C=C[C@@H](O)CC(=C)C 2563338 166215095 /nfs/dbraw/zinc/21/50/95/166215095.db2.gz AVMGRIXBDWUWFN-SSDOTTSWSA-N 0 0 112.172 1.500 10 30 ADEERN C=C[C@@H](OCC)C(C)=O 39068340 166215108 /nfs/dbraw/zinc/21/51/08/166215108.db2.gz XYEXCBLMLGKCKX-SSDOTTSWSA-N 0 0 128.171 1.167 10 30 ADEERN C=C[C@@H]1CCCC(=O)[C@H]1C(=O)OC 104838229 166215112 /nfs/dbraw/zinc/21/51/12/166215112.db2.gz UTMIHVUEVZSDOH-APPZFPTMSA-N 0 0 182.219 1.331 10 30 ADEERN C=C[C@@H](O)/C=C/C 39278618 166215118 /nfs/dbraw/zinc/21/51/18/166215118.db2.gz WCJAFRYVCLHKTK-MXTDHUQFSA-N 0 0 98.145 1.109 10 30 ADEERN C=C[C@@H]1CCCCN1C(=O)CC 39074400 166215119 /nfs/dbraw/zinc/21/51/19/166215119.db2.gz BKIUKRWVJDFANJ-SECBINFHSA-N 0 0 167.252 1.964 10 30 ADEERN C=C[C@@H](O)C[C@@H](O)C#C[Si](C)(C)C 169997360 166215128 /nfs/dbraw/zinc/21/51/28/166215128.db2.gz KFCJHEYEIRBOSM-ZJUUUORDSA-N 0 0 198.338 1.165 10 30 ADEERN C=C[C@@H]1CCCCN1C(C)=O 39069945 166215131 /nfs/dbraw/zinc/21/51/31/166215131.db2.gz AERRQUBTXDYAFA-SECBINFHSA-N 0 0 153.225 1.573 10 30 ADEERN C=C[C@@H](O)Cc1cc(C)no1 39112899 166215156 /nfs/dbraw/zinc/21/51/56/166215156.db2.gz NXOKQZMMWTVFSQ-SSDOTTSWSA-N 0 0 153.181 1.072 10 30 ADEERN C=C[C@@H](O)c1cccs1 29060660 166215171 /nfs/dbraw/zinc/21/51/71/166215171.db2.gz KBOCSKAFLHCJRP-ZCFIWIBFSA-N 0 0 140.207 1.968 10 30 ADEERN C=C[C@@H]1CC=C[C@H]1CC=O 75525214 166215179 /nfs/dbraw/zinc/21/51/79/166215179.db2.gz AYQQEKGUJISVSJ-BDAKNGLRSA-N 0 0 136.194 1.954 10 30 ADEERN C=C[C@@H](O)c1c(C)noc1C 45813915 166215202 /nfs/dbraw/zinc/21/52/02/166215202.db2.gz GEHAJXLHUXMGHX-SSDOTTSWSA-N 0 0 153.181 1.511 10 30 ADEERN C=C[C@@H]1CCCO1 38338278 166215209 /nfs/dbraw/zinc/21/52/09/166215209.db2.gz XIXWTBLGKIRXOP-ZCFIWIBFSA-N 0 0 98.145 1.351 10 30 ADEERN C=C[C@@H]1CCCN(C=C)C(=O)C1 39082089 166215216 /nfs/dbraw/zinc/21/52/16/166215216.db2.gz BWVRUWDSINSRLF-SECBINFHSA-N 0 0 165.236 1.945 10 30 ADEERN C=C[C@@H]1CC=CC[C@H]1C=O 75525267 166215234 /nfs/dbraw/zinc/21/52/34/166215234.db2.gz ZWHVCHJMNLQCEI-BDAKNGLRSA-N 0 0 136.194 1.954 10 30 ADEERN C=C[C@@H](O)c1ccc(N(C)C)cc1 34583022 166215235 /nfs/dbraw/zinc/21/52/35/166215235.db2.gz SMSQKTQQHGMZPR-LLVKDONJSA-N 0 0 177.247 1.972 10 30 ADEERN C=C[C@@H]1CN(C(C)=O)C[C@H]1C 215555994 166215240 /nfs/dbraw/zinc/21/52/40/166215240.db2.gz ZSWOZGFHXRRVHI-VXNVDRBHSA-N 0 0 153.225 1.287 10 30 ADEERN C=C[C@@H](O)c1ccccc1OC 34085635 166215248 /nfs/dbraw/zinc/21/52/48/166215248.db2.gz UDISEZDNDZXDTA-SECBINFHSA-N 0 0 164.204 1.915 10 30 ADEERN C=C[C@@H](OC)C1CCC(=O)CC1 104839411 166215263 /nfs/dbraw/zinc/21/52/63/166215263.db2.gz QITYPFAEEXHEJQ-SNVBAGLBSA-N 0 0 168.236 1.947 10 30 ADEERN C=C[C@@H](O)CC[C@H]1OC1(C)C 104835365 166215286 /nfs/dbraw/zinc/21/52/86/166215286.db2.gz ONYGAMGRMQYKBN-HTQZYQBOSA-N 0 0 156.225 1.491 10 30 ADEERN C=C[C@@H]1COC(=O)/C1=C(\C)Cl 21993244 166215288 /nfs/dbraw/zinc/21/52/88/166215288.db2.gz XGSKBJKWCFEVNC-LUFONEFESA-N 0 0 172.611 1.858 10 30 ADEERN C=C[C@@H]1CC[C@H]1C(=O)OC 39087252 166215289 /nfs/dbraw/zinc/21/52/89/166215289.db2.gz UZXJYRRXWMGRTI-RNFRBKRXSA-N 0 0 140.182 1.372 10 30 ADEERN C=C[C@@H]1CCC[C@@H]2O[C@H]12 39131959 166215307 /nfs/dbraw/zinc/21/53/07/166215307.db2.gz FDWQGNULGGFFDP-GJMOJQLCSA-N 0 0 124.183 1.740 10 30 ADEERN C=C[C@@H](O)[C@H](C)CC 38891068 166215322 /nfs/dbraw/zinc/21/53/22/166215322.db2.gz FLQMUDTVHWBSDL-RNFRBKRXSA-N 0 0 114.188 1.579 10 30 ADEERN C=C[C@@H]1CCC=C1C(=O)OC 39087695 166215326 /nfs/dbraw/zinc/21/53/26/166215326.db2.gz SEHGIVGSXGODRD-SSDOTTSWSA-N 0 0 152.193 1.682 10 30 ADEERN C=C[C@@H]1CC=CC[C@@H]1C=O 75525259 166215333 /nfs/dbraw/zinc/21/53/33/166215333.db2.gz ZWHVCHJMNLQCEI-RKDXNWHRSA-N 0 0 136.194 1.954 10 30 ADEERN C=C[C@@H](O)c1ccc(O)cc1 14505074 166215336 /nfs/dbraw/zinc/21/53/36/166215336.db2.gz UGNPXYBKDPBTAZ-SECBINFHSA-N 0 0 150.177 1.612 10 30 ADEERN C=C[C@@H](O)c1ccc([N+](=O)[O-])cc1 5158004 166215338 /nfs/dbraw/zinc/21/53/38/166215338.db2.gz GZYWUWDTKLRMKY-SECBINFHSA-N 0 0 179.175 1.814 10 30 ADEERN C=C[C@@H]1CC(=O)/C(=C\CC)O1 205070587 166215340 /nfs/dbraw/zinc/21/53/40/166215340.db2.gz FDIIQHLXXHQQKH-AJQDLKILSA-N 0 0 152.193 1.824 10 30 ADEERN C=C[C@@H]1CCCC(=O)[C@@H]1C(=O)OC 104838226 166215350 /nfs/dbraw/zinc/21/53/50/166215350.db2.gz UTMIHVUEVZSDOH-VXNVDRBHSA-N 0 0 182.219 1.331 10 30 ADEERN C=C[C@@H](O)c1ccc(OC)c(OC)c1 3643908 166215354 /nfs/dbraw/zinc/21/53/54/166215354.db2.gz DFQDENBMPURIHD-SECBINFHSA-N 0 0 194.230 1.923 10 30 biogenic,in-vitro ADEERN C=C[C@@H](O)c1nc(C)cs1 160789282 166215359 /nfs/dbraw/zinc/21/53/59/166215359.db2.gz AQNRULLGNILZFO-ZCFIWIBFSA-N 0 0 155.222 1.671 10 30 ADEERN C=C[C@@H]1CN(C(C)=O)C[C@@H]1C 201371294 166215381 /nfs/dbraw/zinc/21/53/81/166215381.db2.gz ZSWOZGFHXRRVHI-IONNQARKSA-N 0 0 153.225 1.287 10 30 ADEERN C=C[C@@H]1CC[C@H]1C#CCO 39049283 166215383 /nfs/dbraw/zinc/21/53/83/166215383.db2.gz ATOHNAXQIHGZMH-RKDXNWHRSA-N 0 0 136.194 1.194 10 30 ADEERN C=C[C@@H]1CCC[C@@H](CO)S1 196442285 166215395 /nfs/dbraw/zinc/21/53/95/166215395.db2.gz WCYRFCXJEGAEOV-SFYZADRCSA-N 0 0 158.266 1.819 10 30 ADEERN C=C[C@@H]1COC(C)(C)O1 388633 166215430 /nfs/dbraw/zinc/21/54/30/166215430.db2.gz SQXNZBLNWGWIHZ-ZCFIWIBFSA-N 0 0 128.171 1.324 10 30 ADEERN C=C[C@@H](O)c1ccccc1CO 39120381 166215431 /nfs/dbraw/zinc/21/54/31/166215431.db2.gz IQHGYWOGVZQSEV-SNVBAGLBSA-N 0 0 164.204 1.398 10 30 ADEERN C=C[C@@H](O)[C@H]1CC=CCC1 39184584 166215434 /nfs/dbraw/zinc/21/54/34/166215434.db2.gz IPKJWMLMLWWINZ-DTWKUNHWSA-N 0 0 138.210 1.890 10 30 ADEERN C=C[C@@H](O)C/C=C\CC 33952267 166215437 /nfs/dbraw/zinc/21/54/37/166215437.db2.gz APFBWMGEGSELQP-RPSMYOMKSA-N 0 0 126.199 1.890 10 30 ADEERN C=C[C@@H]1C[C@@]1(C)C(=O)OC 66351468 166215482 /nfs/dbraw/zinc/21/54/82/166215482.db2.gz VCNLVMGFXWYULY-HTRCEHHLSA-N 0 0 140.182 1.372 10 30 ADEERN C=C[C@@H]1NC(=O)[C@@H]1CCCC 104840325 166215485 /nfs/dbraw/zinc/21/54/85/166215485.db2.gz MGMLBIDJGPSWTO-SFYZADRCSA-N 0 0 153.225 1.477 10 30 ADEERN C=C[C@@H]1NC(=S)N[C@H]1C(C)C 39104468 166215498 /nfs/dbraw/zinc/21/54/98/166215498.db2.gz HSRZWSUETFALPA-BQBZGAKWSA-N 0 0 170.281 1.043 10 30 ADEERN C=C[C@@H]1C[C@]1(C)C(=O)N(C)C 39064872 166215507 /nfs/dbraw/zinc/21/55/07/166215507.db2.gz CUOASPKKRPFYIN-APPZFPTMSA-N 0 0 153.225 1.287 10 30 ADEERN C=C[C@@H]1C[S@@](=O)O[C@H]1C(C)C 39104756 166215538 /nfs/dbraw/zinc/21/55/38/166215538.db2.gz MHXCAYVRARGCMM-VHSKPIJISA-N 0 0 174.265 1.507 10 30 ADEERN C=C[C@@H]1NCCc2c(O)ccc(F)c21 75707805 166215624 /nfs/dbraw/zinc/21/56/24/166215624.db2.gz UWTKDGBYMYFKLM-VIFPVBQESA-N 0 0 193.221 1.904 10 30 ADEERN C=C[C@@H]1C[C@@](C)(C#CC)O1 39049252 166215729 /nfs/dbraw/zinc/21/57/29/166215729.db2.gz UOJHZPNKPGPOJN-RKDXNWHRSA-N 0 0 136.194 1.743 10 30 ADEERN C=C[C@@H]1C[C@@H]1C(=O)OCC 39087223 166215747 /nfs/dbraw/zinc/21/57/47/166215747.db2.gz RKAUCEKHTPZRLC-RQJHMYQMSA-N 0 0 140.182 1.372 10 30 ADEERN C=C[C@@H]1C[C@@H](O)CCC1(C#N)C#N 39111375 166215770 /nfs/dbraw/zinc/21/57/70/166215770.db2.gz VSNCKZQDFYLLDS-BDAKNGLRSA-N 0 0 176.219 1.367 10 30 ADEERN C=C[C@@H]1C[C@H]1C(C)=O 33641180 166215798 /nfs/dbraw/zinc/21/57/98/166215798.db2.gz PJZNWOZWRMDBHQ-RQJHMYQMSA-N 0 0 110.156 1.398 10 30 ADEERN C=C[C@@H]1C[C@@H](C(C)C)NC(=O)O1 39104389 166215861 /nfs/dbraw/zinc/21/58/61/166215861.db2.gz SNRDVROLEHIFQM-SFYZADRCSA-N 0 0 169.224 1.696 10 30 ADEERN C=C[C@@H]1COC=C[C@H]1CCO 15204661 166215882 /nfs/dbraw/zinc/21/58/82/166215882.db2.gz TXWANLDEQZRRMG-RKDXNWHRSA-N 0 0 154.209 1.331 10 30 ADEERN C=C[C@@H]1C[C@]1(C)C(=O)OC 66351466 166215910 /nfs/dbraw/zinc/21/59/10/166215910.db2.gz VCNLVMGFXWYULY-SVRRBLITSA-N 0 0 140.182 1.372 10 30 ADEERN C=C[C@@H]1NC(=O)[C@H]1CCCC 104840327 166215949 /nfs/dbraw/zinc/21/59/49/166215949.db2.gz MGMLBIDJGPSWTO-YUMQZZPRSA-N 0 0 153.225 1.477 10 30 ADEERN C=C[C@@H]1NCCc2ccc(O)c(F)c21 75644913 166216056 /nfs/dbraw/zinc/21/60/56/166216056.db2.gz DBKIZFMBPANSMW-QMMMGPOBSA-N 0 0 193.221 1.904 10 30 ADEERN C=C[C@@H]1C[C@H]1C(=O)OCC 34617625 166216128 /nfs/dbraw/zinc/21/61/28/166216128.db2.gz RKAUCEKHTPZRLC-RNFRBKRXSA-N 0 0 140.182 1.372 10 30 ADEERN C=C[C@@H]1NC(=S)N[C@@H]1C(C)C 210216845 166216224 /nfs/dbraw/zinc/21/62/24/166216224.db2.gz HSRZWSUETFALPA-NKWVEPMBSA-N 0 0 170.281 1.043 10 30 ADEERN C=C[C@@H]1C[C@](C)(C#CC)O1 39049253 166216338 /nfs/dbraw/zinc/21/63/38/166216338.db2.gz UOJHZPNKPGPOJN-BDAKNGLRSA-N 0 0 136.194 1.743 10 30 ADEERN C=C[C@@H]1C[C@@H]1C(C)=O 33641181 166216384 /nfs/dbraw/zinc/21/63/84/166216384.db2.gz PJZNWOZWRMDBHQ-RNFRBKRXSA-N 0 0 110.156 1.398 10 30 ADEERN C=C[C@@H]1C[C@H](O)CCC1(C#N)C#N 39111373 166216400 /nfs/dbraw/zinc/21/64/00/166216400.db2.gz VSNCKZQDFYLLDS-RKDXNWHRSA-N 0 0 176.219 1.367 10 30 ADEERN C=C[C@@H]1COC=C[C@@H]1CCO 15204662 166216414 /nfs/dbraw/zinc/21/64/14/166216414.db2.gz TXWANLDEQZRRMG-BDAKNGLRSA-N 0 0 154.209 1.331 10 30 ADEERN C=C[C@@H]1C[C@@]1(C)C(=O)N(C)C 39064873 166216519 /nfs/dbraw/zinc/21/65/19/166216519.db2.gz CUOASPKKRPFYIN-VXNVDRBHSA-N 0 0 153.225 1.287 10 30 ADEERN C=C[C@@H]1C[S@@](=O)O[C@@H]1C(C)C 39104755 166216523 /nfs/dbraw/zinc/21/65/23/166216523.db2.gz MHXCAYVRARGCMM-SOCHQFKDSA-N 0 0 174.265 1.507 10 30 ADEERN C=C[C@H](C)N[C@H](CC(C)C)C(=O)OC 52143714 166216559 /nfs/dbraw/zinc/21/65/59/166216559.db2.gz DZAAZKJCDAVVML-VHSXEESVSA-N 0 0 199.294 1.738 10 30 ADEERN C=C[C@H](C)CC(=O)COC 52143453 166216578 /nfs/dbraw/zinc/21/65/78/166216578.db2.gz FJLNGRDAAQBCFK-ZETCQYMHSA-N 0 0 142.198 1.414 10 30 ADEERN C=C[C@H](C)[C@@H](C=C)C=O 62715152 166216617 /nfs/dbraw/zinc/21/66/17/166216617.db2.gz XGSKJNIKYTYMMG-YUMQZZPRSA-N 0 0 124.183 1.810 10 30 ADEERN C=C[C@H](C)SCCO 52143792 166216636 /nfs/dbraw/zinc/21/66/36/166216636.db2.gz QTBHUNYOWMQISU-LURJTMIESA-N 0 0 132.228 1.286 10 30 ADEERN C=C[C@H](C)CCC=O 33605188 166216639 /nfs/dbraw/zinc/21/66/39/166216639.db2.gz ONNBZNJCHJAMQS-ZETCQYMHSA-N 0 0 112.172 1.788 10 30 ADEERN C=C[C@H](C)CC[C@@H]1O[C@@H](O)C=CC1=O 207133412 166216721 /nfs/dbraw/zinc/21/67/21/166216721.db2.gz YFFAJBKXBPJUPQ-INTQDDNPSA-N 0 0 196.246 1.431 10 30 ADEERN C=C[C@H](C)[N@H+](C)C(C)(C)C(=O)[O-] 61171617 166216740 /nfs/dbraw/zinc/21/67/40/166216740.db2.gz UGQMTDYIFRZQSH-ZETCQYMHSA-N 0 0 171.240 1.356 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCC[C@H](C(=O)[O-])C1 52143496 166216767 /nfs/dbraw/zinc/21/67/67/166216767.db2.gz PLZBGPZLMAHTMQ-IUCAKERBSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@@]12CCC(=O)[C@]1(C(C)=O)C2 39071527 166216794 /nfs/dbraw/zinc/21/67/94/166216794.db2.gz JJLQOLVBNTZLTC-VHSXEESVSA-N 0 0 164.204 1.501 10 30 ADEERN C=C[C@H](C)[NH2+][C@H](CCC)C(=O)[O-] 52143533 166216867 /nfs/dbraw/zinc/21/68/67/166216867.db2.gz UMNXEFWIEJVWHB-JGVFFNPUSA-N 0 0 171.240 1.404 10 30 ADEERN C=C[C@H](C)NC(=O)c1ccn(C)c1 307171912 166216949 /nfs/dbraw/zinc/21/69/49/166216949.db2.gz HGWHUGMRFHDKDO-QMMMGPOBSA-N 0 0 178.235 1.329 10 30 ADEERN C=C[C@H](C)Sc1nnc(N)s1 49572710 166216986 /nfs/dbraw/zinc/21/69/86/166216986.db2.gz LRLCZXRKKHKOND-BYPYZUCNSA-N 0 0 187.293 1.787 10 30 ADEERN C=C[C@H](C)N[C@@H](C(=O)OC)C(C)C 52143694 166217056 /nfs/dbraw/zinc/21/70/56/166217056.db2.gz HMQFUBRKVOIIGW-DTWKUNHWSA-N 0 0 185.267 1.348 10 30 ADEERN C=C[C@H](C)[N@H+](CCC(=O)[O-])C1CC1 52143544 166217066 /nfs/dbraw/zinc/21/70/66/166217066.db2.gz PTJVHSPISLVQRX-QMMMGPOBSA-N 0 0 183.251 1.500 10 30 ADEERN C=C[C@H](C)N1CCC[C@@H]1C(=O)OC 52144732 166217073 /nfs/dbraw/zinc/21/70/73/166217073.db2.gz SEXVTTVXRSZYMH-DTWKUNHWSA-N 0 0 183.251 1.198 10 30 ADEERN C=C[C@H](C)[NH2+][C@@H](CCC)C(=O)[O-] 52143531 166217120 /nfs/dbraw/zinc/21/71/20/166217120.db2.gz UMNXEFWIEJVWHB-YUMQZZPRSA-N 0 0 171.240 1.404 10 30 ADEERN C=C[C@H](C)Sc1nc(N)cc(=O)[nH]1 49572712 166217134 /nfs/dbraw/zinc/21/71/34/166217134.db2.gz NANYBQVILSRPEZ-YFKPBYRVSA-N 0 0 197.263 1.019 10 30 ADEERN C=C[C@H](C)[NH2+][C@H](C(=O)[O-])C(C)C 52143477 166217145 /nfs/dbraw/zinc/21/71/45/166217145.db2.gz WJFKIAKKNLGJEL-YUMQZZPRSA-N 0 0 171.240 1.260 10 30 ADEERN C=C[C@H](C)[N@@H+](CC(=O)[O-])CC1CC1 52143537 166217231 /nfs/dbraw/zinc/21/72/31/166217231.db2.gz OHPQLGCTCWYIJU-QMMMGPOBSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@H](C)CC[C@H]1O[C@H](O)C=CC1=O 256013016 166217265 /nfs/dbraw/zinc/21/72/65/166217265.db2.gz YFFAJBKXBPJUPQ-GDPRMGEGSA-N 0 0 196.246 1.431 10 30 ADEERN C=C[C@H](C)N[C@@H](CC(C)C)C(=O)OC 52143712 166217291 /nfs/dbraw/zinc/21/72/91/166217291.db2.gz DZAAZKJCDAVVML-UWVGGRQHSA-N 0 0 199.294 1.738 10 30 ADEERN C=C[C@H](C)C(=O)C(OCC)OCC 43504141 166217301 /nfs/dbraw/zinc/21/73/01/166217301.db2.gz CLOXHSMSCODMHD-QMMMGPOBSA-N 0 0 186.251 1.777 10 30 ADEERN C=C[C@H](C)N(CCC)CC(=O)OC 52144770 166217391 /nfs/dbraw/zinc/21/73/91/166217391.db2.gz OYPQPXZLQPYHNU-VIFPVBQESA-N 0 0 185.267 1.446 10 30 ADEERN C=C[C@H](C)[N@H+](CC(=O)[O-])C1CC1 52143617 166217410 /nfs/dbraw/zinc/21/74/10/166217410.db2.gz VTKUFFPYJMFBTE-ZETCQYMHSA-N 0 0 169.224 1.110 10 30 ADEERN C=C[C@H](C)[C@@H](C#N)C(=O)OCC 34200243 166217451 /nfs/dbraw/zinc/21/74/51/166217451.db2.gz UVCCROCQNMRNNP-JGVFFNPUSA-N 0 0 167.208 1.511 10 30 ADEERN C=C[C@H](C#N)OC(=O)C(C)(C)C 103276700 166217460 /nfs/dbraw/zinc/21/74/60/166217460.db2.gz AXPLNBQLPDERGQ-SSDOTTSWSA-N 0 0 167.208 1.654 10 30 ADEERN C=C[C@H](C)[N@H+](CCC)CC(=O)[O-] 52143643 166217487 /nfs/dbraw/zinc/21/74/87/166217487.db2.gz IAQBSYSHPLNWOE-QMMMGPOBSA-N 0 0 171.240 1.358 10 30 ADEERN C=C[C@H](C)CC(C)=O 39067152 166217516 /nfs/dbraw/zinc/21/75/16/166217516.db2.gz MXGGBUKCVFGCAG-LURJTMIESA-N 0 0 112.172 1.788 10 30 ADEERN C=C[C@H](C)N(C)C[C@@H](C)C#N 49574208 166217601 /nfs/dbraw/zinc/21/76/01/166217601.db2.gz CPMAZJWNVUZMGZ-IUCAKERBSA-N 0 0 152.241 1.652 10 30 ADEERN C=C[C@H](C)CC=O 2039255 166217623 /nfs/dbraw/zinc/21/76/23/166217623.db2.gz MWSZRPZREJBOIP-LURJTMIESA-N 0 0 98.145 1.398 10 30 ADEERN C=C[C@H](C)N(CCC)CC(=O)OCC 52144747 166217638 /nfs/dbraw/zinc/21/76/38/166217638.db2.gz JFIFCYPQVOLHLE-JTQLQIEISA-N 0 0 199.294 1.836 10 30 ADEERN C=C[C@H](C)C[C@@H](O)COC 52144731 166217661 /nfs/dbraw/zinc/21/76/61/166217661.db2.gz LDTRRZGILWMRBP-JGVFFNPUSA-N 0 0 144.214 1.206 10 30 ADEERN C=C[C@H](C)[NH2+]C(C)(C)C(=O)[O-] 17534604 166217746 /nfs/dbraw/zinc/21/77/46/166217746.db2.gz OGAXCYDGDYHXTJ-LURJTMIESA-N 0 0 157.213 1.014 10 30 ADEERN C=C[C@H](C#N)NC(=O)c1ccccc1 45820072 166217747 /nfs/dbraw/zinc/21/77/47/166217747.db2.gz ZYVJXLIRLXFVIO-SNVBAGLBSA-N 0 0 186.214 1.495 10 30 ADEERN C=C[C@H](C)[N@H+](C)CCCC(=O)[O-] 52143687 166217792 /nfs/dbraw/zinc/21/77/92/166217792.db2.gz UNSOKTSKMOXREI-QMMMGPOBSA-N 0 0 171.240 1.358 10 30 ADEERN C=C[C@H](C)CC#N 39317755 166217794 /nfs/dbraw/zinc/21/77/94/166217794.db2.gz YTRFECUANDWSMV-LURJTMIESA-N 0 0 95.145 1.722 10 30 ADEERN C=C[C@H](C)N(C)C[C@H](C)C#N 49574207 166217797 /nfs/dbraw/zinc/21/77/97/166217797.db2.gz CPMAZJWNVUZMGZ-BDAKNGLRSA-N 0 0 152.241 1.652 10 30 ADEERN C=C[C@H](C)[N@@H+](CC(=O)[O-])[C@@H](C)CC 52143625 166217812 /nfs/dbraw/zinc/21/78/12/166217812.db2.gz MPRMNCHNXWLRPE-IUCAKERBSA-N 0 0 185.267 1.746 10 30 ADEERN C=C[C@H](C)N[C@H](C(=O)OC)C(C)C 52143692 166217814 /nfs/dbraw/zinc/21/78/14/166217814.db2.gz HMQFUBRKVOIIGW-IUCAKERBSA-N 0 0 185.267 1.348 10 30 ADEERN C=C[C@H](C)C[C@H](O)CC 52144593 166217829 /nfs/dbraw/zinc/21/78/29/166217829.db2.gz SITARXSKKLYWRW-JGVFFNPUSA-N 0 0 128.215 1.970 10 30 ADEERN C=C[C@H](C)[N@H+](C)C[C@@H](C)C(=O)[O-] 52143684 166217833 /nfs/dbraw/zinc/21/78/33/166217833.db2.gz SHWOEIOLBHDBLA-SFYZADRCSA-N 0 0 171.240 1.213 10 30 ADEERN C=C[C@H](C)[NH2+]C1CCC(C(=O)[O-])CC1 52143541 166217835 /nfs/dbraw/zinc/21/78/35/166217835.db2.gz NJSJOGQJDLGOOQ-IDKOKCKLSA-N 0 0 197.278 1.794 10 30 ADEERN C=C[C@H](C)[C@@H](F)C(=O)N1CCCC1 39054978 166217840 /nfs/dbraw/zinc/21/78/40/166217840.db2.gz UIBBWDRTKVLSEF-DTWKUNHWSA-N 0 0 185.242 1.769 10 30 ADEERN C=C[C@H](C)N1CCC[C@@H]1C(=O)OCC 52144763 166217843 /nfs/dbraw/zinc/21/78/43/166217843.db2.gz WQVYHMUOZYTWNU-VHSXEESVSA-N 0 0 197.278 1.588 10 30 ADEERN C=C[C@H](C)[N@@H+](C)[C@@H](CC)C(=O)[O-] 52143742 166217881 /nfs/dbraw/zinc/21/78/81/166217881.db2.gz LRPSIKCNYRMGPY-YUMQZZPRSA-N 0 0 171.240 1.356 10 30 ADEERN C=C[C@H](C)[NH2+][C@@H](C(=O)[O-])C(C)C 52143478 166217889 /nfs/dbraw/zinc/21/78/89/166217889.db2.gz WJFKIAKKNLGJEL-JGVFFNPUSA-N 0 0 171.240 1.260 10 30 ADEERN C=C[C@H](C)C[C@@H](C)O 52144555 166217891 /nfs/dbraw/zinc/21/78/91/166217891.db2.gz RKXRAFMFAMIVLI-NKWVEPMBSA-N 0 0 114.188 1.579 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCCC[C@@H]1C(=O)[O-] 52143506 166217892 /nfs/dbraw/zinc/21/78/92/166217892.db2.gz DRMUVIDRWBISBI-DTWKUNHWSA-N 0 0 183.251 1.500 10 30 ADEERN C=C[C@H](C)[NH2+][C@](C)(CCC)C(=O)[O-] 52143523 166217920 /nfs/dbraw/zinc/21/79/20/166217920.db2.gz DZKGJPWXNGWXNN-WCBMZHEXSA-N 0 0 185.267 1.794 10 30 ADEERN C=C[C@H](C)C[C@H](C)O 52144560 166217933 /nfs/dbraw/zinc/21/79/33/166217933.db2.gz RKXRAFMFAMIVLI-BQBZGAKWSA-N 0 0 114.188 1.579 10 30 ADEERN C=C[C@H](C)Sc1nc(N)n[nH]1 49572708 166217961 /nfs/dbraw/zinc/21/79/61/166217961.db2.gz KEIZUFOGTYAWRK-BYPYZUCNSA-N 0 0 170.241 1.054 10 30 ADEERN C=C[C@H](C)[N@H+](CC)CCC(=O)[O-] 52143648 166217962 /nfs/dbraw/zinc/21/79/62/166217962.db2.gz IPCGDPWVFHBLSP-QMMMGPOBSA-N 0 0 171.240 1.358 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCCC[C@@H]1CC(=O)[O-] 52143654 166217964 /nfs/dbraw/zinc/21/79/64/166217964.db2.gz DLQFTAROIGXZGW-VHSXEESVSA-N 0 0 197.278 1.890 10 30 ADEERN C=C[C@H](C)[NH+]1CCC(C(=O)[O-])CC1 52143502 166217966 /nfs/dbraw/zinc/21/79/66/166217966.db2.gz LRMUJMABHLUPNI-QMMMGPOBSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@H](C)[NH2+][C@H](CC(C)C)C(=O)[O-] 52143704 166217974 /nfs/dbraw/zinc/21/79/74/166217974.db2.gz CYAACHAASCBYFD-DTWKUNHWSA-N 0 0 185.267 1.650 10 30 ADEERN C=C[C@H](C)CC[C@@H]1O[C@H](O)C=CC1=O 256013017 166217981 /nfs/dbraw/zinc/21/79/81/166217981.db2.gz YFFAJBKXBPJUPQ-LSJOCFKGSA-N 0 0 196.246 1.431 10 30 ADEERN C=C[C@H](C)[NH2+][C@@](C)(CCC)C(=O)[O-] 52143522 166218001 /nfs/dbraw/zinc/21/80/01/166218001.db2.gz DZKGJPWXNGWXNN-WPRPVWTQSA-N 0 0 185.267 1.794 10 30 ADEERN C=C[C@H](C)N(CC(=O)OCC)C1CC1 49573365 166218007 /nfs/dbraw/zinc/21/80/07/166218007.db2.gz MKIRDULLCPCESJ-VIFPVBQESA-N 0 0 197.278 1.588 10 30 ADEERN C=C[C@H](C)[N@@H+](CCC(=O)[O-])C(C)C 52143586 166218015 /nfs/dbraw/zinc/21/80/15/166218015.db2.gz CRAVTJAUPYHTAG-VIFPVBQESA-N 0 0 185.267 1.746 10 30 ADEERN C=C[C@H](C)CC[C@H]1O[C@@H](O)C=CC1=O 207133332 166218027 /nfs/dbraw/zinc/21/80/27/166218027.db2.gz YFFAJBKXBPJUPQ-JMJZKYOTSA-N 0 0 196.246 1.431 10 30 ADEERN C=C[C@H](C)[N@H+](CC(=O)[O-])C1CCCC1 52143597 166218028 /nfs/dbraw/zinc/21/80/28/166218028.db2.gz GVMSDLQJTWCQQS-VIFPVBQESA-N 0 0 197.278 1.890 10 30 ADEERN C=C[C@H](C)[NH2+][C@@H](CC(C)C)C(=O)[O-] 52143702 166218033 /nfs/dbraw/zinc/21/80/33/166218033.db2.gz CYAACHAASCBYFD-IUCAKERBSA-N 0 0 185.267 1.650 10 30 ADEERN C=C[C@H](C)[N@@H+](CC(=O)[O-])C(C)C 52143582 166218034 /nfs/dbraw/zinc/21/80/34/166218034.db2.gz BFIHHCKBAADCHD-QMMMGPOBSA-N 0 0 171.240 1.356 10 30 ADEERN C=C[C@H](C)C[C@@H](O)CC 52144592 166218043 /nfs/dbraw/zinc/21/80/43/166218043.db2.gz SITARXSKKLYWRW-YUMQZZPRSA-N 0 0 128.215 1.970 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCC[C@@H]1CC(=O)[O-] 52143664 166218053 /nfs/dbraw/zinc/21/80/53/166218053.db2.gz FTAQUWNVQUCVFT-DTWKUNHWSA-N 0 0 183.251 1.500 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCC[C@@H]1C(=O)[O-] 52143491 166218058 /nfs/dbraw/zinc/21/80/58/166218058.db2.gz JZIFOLWFLSAYSK-JGVFFNPUSA-N 0 0 169.224 1.110 10 30 ADEERN C=C[C@H](C)[C@@H](C)[C@@H](C)O 52144623 166218060 /nfs/dbraw/zinc/21/80/60/166218060.db2.gz OBFQIDWDZWZMGD-XLPZGREQSA-N 0 0 128.215 1.825 10 30 ADEERN C=C[C@H](C)N(CC)CC(=O)OC 52144775 166218061 /nfs/dbraw/zinc/21/80/61/166218061.db2.gz SNQQUSNBSGXVCU-QMMMGPOBSA-N 0 0 171.240 1.056 10 30 ADEERN C=C[C@H](C)Sc1nnc(N)n1C 52142568 166218064 /nfs/dbraw/zinc/21/80/64/166218064.db2.gz PTOUDCHYIJLGDP-YFKPBYRVSA-N 0 0 184.268 1.064 10 30 ADEERN C=C[C@H](C)[C@@H](F)C(C)=O 39068514 166218065 /nfs/dbraw/zinc/21/80/65/166218065.db2.gz LZKMXZLQIDECTE-CAHLUQPWSA-N 0 0 130.162 1.736 10 30 ADEERN C=C[C@H](C)N(CC(=O)OC)C(C)C 49573028 166218068 /nfs/dbraw/zinc/21/80/68/166218068.db2.gz DFZLRBDZHOPZDI-VIFPVBQESA-N 0 0 185.267 1.444 10 30 ADEERN C=C[C@@]1(OCC)[C@@H](C(=O)OC)[C@H]1C 5335840 166218084 /nfs/dbraw/zinc/21/80/84/166218084.db2.gz IOXOQNIDNQBHIC-MRTMQBJTSA-N 0 0 184.235 1.387 10 30 ADEERN C=C[C@@]12CCCC[C@H]1NC(=O)O2 39094267 166218087 /nfs/dbraw/zinc/21/80/87/166218087.db2.gz ONKWZZSONHJLAP-VXNVDRBHSA-N 0 0 167.208 1.594 10 30 ADEERN C=C[C@H](C)C[C@H](O)COC 52144725 166218105 /nfs/dbraw/zinc/21/81/05/166218105.db2.gz LDTRRZGILWMRBP-YUMQZZPRSA-N 0 0 144.214 1.206 10 30 ADEERN C=C[C@H](C)N(CC)CC(=O)OCC 52144742 166218110 /nfs/dbraw/zinc/21/81/10/166218110.db2.gz YBXROMLSYBZBDZ-VIFPVBQESA-N 0 0 185.267 1.446 10 30 ADEERN C=C[C@H]1CC=CC[C@@H]1C=O 75525263 166218939 /nfs/dbraw/zinc/21/89/39/166218939.db2.gz ZWHVCHJMNLQCEI-DTWKUNHWSA-N 0 0 136.194 1.954 10 30 ADEERN C=C[C@H](O)c1ccc2c(c1)OCO2 2037362 166218942 /nfs/dbraw/zinc/21/89/42/166218942.db2.gz VVBJNJFYBCLUAH-QMMMGPOBSA-N 0 0 178.187 1.635 10 30 biogenic,in-vitro ADEERN C=C[C@H](C)[C@H](F)C(C)=O 39068512 166218952 /nfs/dbraw/zinc/21/89/52/166218952.db2.gz LZKMXZLQIDECTE-FSPLSTOPSA-N 0 0 130.162 1.736 10 30 ADEERN C=C[C@H](O)[C@H](CCCC)C(=O)OC 38523496 166218958 /nfs/dbraw/zinc/21/89/58/166218958.db2.gz UCKJFRKOTVXICQ-IUCAKERBSA-N 0 0 186.251 1.513 10 30 ADEERN C=C[C@H](O)c1ccc(OC)c(OC)c1 3643910 166218967 /nfs/dbraw/zinc/21/89/67/166218967.db2.gz DFQDENBMPURIHD-VIFPVBQESA-N 0 0 194.230 1.923 10 30 biogenic,in-vitro ADEERN C=C[C@H](CO)CO[C@H]1CCCCO1 150269171 166218992 /nfs/dbraw/zinc/21/89/92/166218992.db2.gz UFYDMQCKEYPUOD-ZJUUUORDSA-N 0 0 186.251 1.324 10 30 ADEERN C=C[C@H](OC)C1(O)CCCCC1 104840246 166219017 /nfs/dbraw/zinc/21/90/17/166219017.db2.gz XJWCZIJLMMJYTB-VIFPVBQESA-N 0 0 170.252 1.883 10 30 ADEERN C=C[C@H]1CC=CC[C@H]1C=O 38220171 166219031 /nfs/dbraw/zinc/21/90/31/166219031.db2.gz ZWHVCHJMNLQCEI-IUCAKERBSA-N 0 0 136.194 1.954 10 30 ADEERN C=C[C@H](O)c1ccccc1O 28133416 166219051 /nfs/dbraw/zinc/21/90/51/166219051.db2.gz CWHOMRAMOKBXFA-QMMMGPOBSA-N 0 0 150.177 1.612 10 30 ADEERN C=C[C@H](O)c1c(C)noc1C 45813918 166219071 /nfs/dbraw/zinc/21/90/71/166219071.db2.gz GEHAJXLHUXMGHX-ZETCQYMHSA-N 0 0 153.181 1.511 10 30 ADEERN C=C[C@H](O)C[C@@H]1CCCO1 34144073 166219087 /nfs/dbraw/zinc/21/90/87/166219087.db2.gz BTAZGMMNPLRTLM-YUMQZZPRSA-N 0 0 142.198 1.102 10 30 ADEERN C=C[C@H](O)[C@@H](CCC)C(=O)OCC 38600318 166219129 /nfs/dbraw/zinc/21/91/29/166219129.db2.gz PMLDEXGHONSIST-BDAKNGLRSA-N 0 0 186.251 1.513 10 30 in-vitro ADEERN C=C[C@H](O)c1cccc(O)c1 28334240 166219133 /nfs/dbraw/zinc/21/91/33/166219133.db2.gz AKBICXNCRYOVOP-VIFPVBQESA-N 0 0 150.177 1.612 10 30 ADEERN C=C[C@H](O)c1ccccc1CO 39120380 166219143 /nfs/dbraw/zinc/21/91/43/166219143.db2.gz IQHGYWOGVZQSEV-JTQLQIEISA-N 0 0 164.204 1.398 10 30 ADEERN 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/nfs/dbraw/zinc/22/19/87/166221987.db2.gz LBNXYWJKDVVDBV-VKHMYHEASA-N 0 0 124.061 1.461 10 30 ADEERN C=C[C@](O)(C#CCl)CC 5954744 166222017 /nfs/dbraw/zinc/22/20/17/166222017.db2.gz FBIVTBYHXAWRQD-SSDOTTSWSA-N 0 0 144.601 1.513 10 30 ADEERN C=C[C@]1(C)CC[C@H](C(C)=O)O1 13372141 166222050 /nfs/dbraw/zinc/22/20/50/166222050.db2.gz FBFSXARBCWGXJL-RKDXNWHRSA-N 0 0 154.209 1.699 10 30 ADEERN C=C[C@]1(C)CC[C@@H]([C@@H](C)C=O)O1 4097621 166222051 /nfs/dbraw/zinc/22/20/51/166222051.db2.gz YPZQHCLBLRWNMJ-LPEHRKFASA-N 0 0 168.236 1.945 10 30 endogenous,in-man ADEERN C=C[C@]1(C)OC(=O)N[C@H]1C(C)C 39094241 166222077 /nfs/dbraw/zinc/22/20/77/166222077.db2.gz WVJXAJFBBIJWPT-CBAPKCEASA-N 0 0 169.224 1.696 10 30 ADEERN C=C[C@](C)(O)CCCC(C)(C)O 5356395 166222094 /nfs/dbraw/zinc/22/20/94/166222094.db2.gz SRPFYGUVQUDURC-JTQLQIEISA-N 0 0 172.268 1.865 10 30 endogenous,in-man ADEERN C=C[C@]1(C)CC[C@@H](C(C)=O)O1 13372140 166222113 /nfs/dbraw/zinc/22/21/13/166222113.db2.gz FBFSXARBCWGXJL-DTWKUNHWSA-N 0 0 154.209 1.699 10 30 ADEERN C=C[C@]1(C)C[C@@H]1C(=O)N(C)C 39064867 166222126 /nfs/dbraw/zinc/22/21/26/166222126.db2.gz WZZSMNFUMYBZTL-VXNVDRBHSA-N 0 0 153.225 1.287 10 30 ADEERN C=C[C@]1(OCC)[C@@H](C)[C@@H]1C(=O)OC 5335842 166222134 /nfs/dbraw/zinc/22/21/34/166222134.db2.gz IOXOQNIDNQBHIC-XKSSXDPKSA-N 0 0 184.235 1.387 10 30 ADEERN C=C[C@]1(C)CC(=O)N1C 100226995 166222136 /nfs/dbraw/zinc/22/21/36/166222136.db2.gz HQNQXJNNLIPLLE-SSDOTTSWSA-N 0 0 125.171 1.276 10 30 ADEERN C=C[C@](C)(O)c1ccccc1O 75546057 166222149 /nfs/dbraw/zinc/22/21/49/166222149.db2.gz SDOYLAIVMWSIJM-JTQLQIEISA-N 0 0 164.204 1.786 10 30 ADEERN C=Cc1ncccc1C#N 39052038 166223700 /nfs/dbraw/zinc/22/37/00/166223700.db2.gz UQNWOZPTLQJAOI-UHFFFAOYSA-N 0 0 130.150 1.596 10 30 ADEERN C=Cc1cncc(C#N)c1 116291956 166224312 /nfs/dbraw/zinc/22/43/12/166224312.db2.gz PJRNJFVNTFSYSX-UHFFFAOYSA-N 0 0 130.150 1.596 10 30 ADEERN C=Cn1cccc1[C@H](C)C=O 39080008 166224371 /nfs/dbraw/zinc/22/43/71/166224371.db2.gz GRUBIHYBFCPVJW-MRVPVSSYSA-N 0 0 149.193 1.891 10 30 ADEERN C=Cn1ccc(CCC=O)c1 39080010 166224557 /nfs/dbraw/zinc/22/45/57/166224557.db2.gz QRRQZIWLYWQLLO-UHFFFAOYSA-N 0 0 149.193 1.720 10 30 ADEERN C=Cc1nc2c(C#N)cccn2n1 82743120 166224619 /nfs/dbraw/zinc/22/46/19/166224619.db2.gz WGLPGJBTDVADOD-UHFFFAOYSA-N 0 0 170.175 1.244 10 30 ADEERN C=Cc1ccnc(C#N)c1 78327120 166224628 /nfs/dbraw/zinc/22/46/28/166224628.db2.gz VWBSHELHBHKBCF-UHFFFAOYSA-N 0 0 130.150 1.596 10 30 ADEERN C=Cn1cccc1[C@@H](C)C=O 39080006 166224780 /nfs/dbraw/zinc/22/47/80/166224780.db2.gz GRUBIHYBFCPVJW-QMMMGPOBSA-N 0 0 149.193 1.891 10 30 ADEERN C=Cn1ccc([C@@H](C)C=O)c1 38220260 166224825 /nfs/dbraw/zinc/22/48/25/166224825.db2.gz RMRHYGYAAMNFNX-QMMMGPOBSA-N 0 0 149.193 1.891 10 30 ADEERN C=Cn1ccc([C@H](C)C=O)c1 38220261 166224848 /nfs/dbraw/zinc/22/48/48/166224848.db2.gz RMRHYGYAAMNFNX-MRVPVSSYSA-N 0 0 149.193 1.891 10 30 ADEERN C=Cn1cccc1CCC=O 39080005 166224849 /nfs/dbraw/zinc/22/48/49/166224849.db2.gz CKURIGHTSCCXFF-UHFFFAOYSA-N 0 0 149.193 1.720 10 30 ADEERN C=Cc1ccncc1C#N 39050404 166224853 /nfs/dbraw/zinc/22/48/53/166224853.db2.gz KWTIXZMJYDTFJM-UHFFFAOYSA-N 0 0 130.150 1.596 10 30 ADEERN C=Cn1ccnc1-c1nc(C#N)c[nH]1 26986656 166224911 /nfs/dbraw/zinc/22/49/11/166224911.db2.gz BFBPALDXTOOCEA-UHFFFAOYSA-N 0 0 185.190 1.245 10 30 ADEERN C=NCc1ccncc1 39050566 166226016 /nfs/dbraw/zinc/22/60/16/166226016.db2.gz MMLGSWQDCWKSNB-UHFFFAOYSA-N 0 0 120.155 1.282 10 30 ADEERN CCOC(=O)c1ccccc1N=NC 39083787 166226082 /nfs/dbraw/zinc/22/60/82/166226082.db2.gz LARHAYHUGATILY-UHFFFAOYSA-N 0 0 192.218 1.891 10 30 ADEERN C=N/N=c1\ccc2ccccc2n1C 5936347 166226156 /nfs/dbraw/zinc/22/61/56/166226156.db2.gz TYTSERQSGITZTM-ACCUITESSA-N 0 0 185.230 1.695 10 30 ADEERN C=N[C@@H](C)C(=O)OC(C)(C)C 39072906 166226195 /nfs/dbraw/zinc/22/61/95/166226195.db2.gz RIDFCQGOWWQHQK-LURJTMIESA-N 0 0 157.213 1.417 10 30 ADEERN C=Nc1ccc(CO)cc1 62715299 166226207 /nfs/dbraw/zinc/22/62/07/166226207.db2.gz WUMQGXJBOONEMH-UHFFFAOYSA-N 0 0 135.166 1.511 10 30 ADEERN C=NC(C(=O)OCC)=C(C)C 39057796 166226228 /nfs/dbraw/zinc/22/62/28/166226228.db2.gz GTKHRMVPEWZNDY-UHFFFAOYSA-N 0 0 155.197 1.544 10 30 ADEERN C=NCc1cccnc1 39050569 166226238 /nfs/dbraw/zinc/22/62/38/166226238.db2.gz IEXKSDINAJBINE-UHFFFAOYSA-N 0 0 120.155 1.282 10 30 ADEERN C=N[C@H](C)C(=O)OC(C)(C)C 71792279 166226284 /nfs/dbraw/zinc/22/62/84/166226284.db2.gz RIDFCQGOWWQHQK-ZCFIWIBFSA-N 0 0 157.213 1.417 10 30 ADEERN C=NN1CCCCC1 39319587 166226308 /nfs/dbraw/zinc/22/63/08/166226308.db2.gz IMYCCGJUZBTONO-UHFFFAOYSA-N 0 0 112.176 1.088 10 30 ADEERN C=NCc1nccs1 216060217 166226314 /nfs/dbraw/zinc/22/63/14/166226314.db2.gz OEBWBNHNKRCUOY-SNAWJCMRSA-N 0 0 126.184 1.294 10 30 ADEERN C=NCS(=O)(=O)c1ccc(C)cc1 32241817 166226326 /nfs/dbraw/zinc/22/63/26/166226326.db2.gz IWTMRYLZIDOZHL-UHFFFAOYSA-N 0 0 197.259 1.427 10 30 ADEERN C=N[C@H](CC(C)C)C(=O)OC 210182238 166226332 /nfs/dbraw/zinc/22/63/32/166226332.db2.gz MUORDACPKKNJIO-SSDOTTSWSA-N 0 0 157.213 1.275 10 30 ADEERN C=N[C@H](C)c1ccccn1 39051268 166226357 /nfs/dbraw/zinc/22/63/57/166226357.db2.gz RLKLJLWOYLPMOU-SSDOTTSWSA-N 0 0 134.182 1.843 10 30 ADEERN C=NCc1nccs1 39134821 166226380 /nfs/dbraw/zinc/22/63/80/166226380.db2.gz MEFGTCXDVMUYJG-UHFFFAOYSA-N 0 0 126.184 1.344 10 30 ADEERN C=Nc1ccccc1C(N)=O 39064557 166226428 /nfs/dbraw/zinc/22/64/28/166226428.db2.gz JMFUERDJDAKRDP-UHFFFAOYSA-N 0 0 148.165 1.118 10 30 ADEERN C=NCc1nccs1 138016771 166226433 /nfs/dbraw/zinc/22/64/33/166226433.db2.gz OEBWBNHNKRCUOY-PLNGDYQASA-N 0 0 126.184 1.294 10 30 ADEERN CN=Nc1nc(C)cc(C)n1 39053436 166226435 /nfs/dbraw/zinc/22/64/35/166226435.db2.gz CDECCLYUFWQVPU-UHFFFAOYSA-N 0 0 150.185 1.121 10 30 ADEERN C=Nc1c(Cl)ncnc1NC 21984851 166226446 /nfs/dbraw/zinc/22/64/46/166226446.db2.gz OQSNKPKVCKUAGW-UHFFFAOYSA-N 0 0 170.603 1.504 10 30 ADEERN C=Nc1ccc(O)cc1 34617243 166226464 /nfs/dbraw/zinc/22/64/64/166226464.db2.gz VVKFZFBGPIGOHG-UHFFFAOYSA-N 0 0 121.139 1.724 10 30 ADEERN C=N[C@@H](CC(C)C)C(=O)OC 39057965 166226475 /nfs/dbraw/zinc/22/64/75/166226475.db2.gz MUORDACPKKNJIO-ZETCQYMHSA-N 0 0 157.213 1.275 10 30 ADEERN C=NCC(=O)OC(C)(C)C 2511008 166226476 /nfs/dbraw/zinc/22/64/76/166226476.db2.gz YHNRYRBZRJFPAM-UHFFFAOYSA-N 0 0 143.186 1.029 10 30 ADEERN C=N[C@@H](C)c1ccccn1 39051266 166226485 /nfs/dbraw/zinc/22/64/85/166226485.db2.gz RLKLJLWOYLPMOU-ZETCQYMHSA-N 0 0 134.182 1.843 10 30 ADEERN CC#CCC[C@H](O)CCC 51666185 166226760 /nfs/dbraw/zinc/22/67/60/166226760.db2.gz AKDBQUNVFOYXMP-SECBINFHSA-N 0 0 140.226 1.951 10 30 ADEERN CC#CCC[C@H](C)O 38301374 166226800 /nfs/dbraw/zinc/22/68/00/166226800.db2.gz GDTBEBCJWDXQIF-ZETCQYMHSA-N 0 0 112.172 1.171 10 30 ADEERN CC#CCC[C@@H](O)CCC 51666184 166226828 /nfs/dbraw/zinc/22/68/28/166226828.db2.gz AKDBQUNVFOYXMP-VIFPVBQESA-N 0 0 140.226 1.951 10 30 ADEERN CC#CCC[C@@H](O)CC 51666191 166226875 /nfs/dbraw/zinc/22/68/75/166226875.db2.gz JMURPASBZIZOAR-QMMMGPOBSA-N 0 0 126.199 1.561 10 30 ADEERN CC#CCC[C@@H](O)C(C)C 51666196 166226889 /nfs/dbraw/zinc/22/68/89/166226889.db2.gz XZVDUMZIMBAAIP-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN CC#CCC[C@@H](C)O 38301373 166226933 /nfs/dbraw/zinc/22/69/33/166226933.db2.gz GDTBEBCJWDXQIF-SSDOTTSWSA-N 0 0 112.172 1.171 10 30 ADEERN CC#CCC[C@H]1CCCCNC1=O 1623170 166226942 /nfs/dbraw/zinc/22/69/42/166226942.db2.gz YCJQOEYBEOZSQI-JTQLQIEISA-N 0 0 179.263 1.706 10 30 ADEERN CC#CCC[C@H](O)CC 51666192 166226980 /nfs/dbraw/zinc/22/69/80/166226980.db2.gz JMURPASBZIZOAR-MRVPVSSYSA-N 0 0 126.199 1.561 10 30 ADEERN CC#CCC[C@@H]1CCCCNC1=O 5601233 166227001 /nfs/dbraw/zinc/22/70/01/166227001.db2.gz YCJQOEYBEOZSQI-SNVBAGLBSA-N 0 0 179.263 1.706 10 30 ADEERN CC#CCC[C@H](O)C(C)C 51666194 166227040 /nfs/dbraw/zinc/22/70/40/166227040.db2.gz XZVDUMZIMBAAIP-VIFPVBQESA-N 0 0 140.226 1.807 10 30 ADEERN CC#CC[NH2+]C1CCC(C(=O)[O-])CC1 51664346 166227554 /nfs/dbraw/zinc/22/75/54/166227554.db2.gz HYJSEEVSUKWXRM-UHFFFAOYSA-N 0 0 195.262 1.243 10 30 ADEERN 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/nfs/dbraw/zinc/25/25/88/166252588.db2.gz UYAZANPSXBBERH-QMMMGPOBSA-N 0 0 178.191 1.323 10 30 ADEERN CC(=O)N(C)[C@@H](C#N)C(C)C 58517670 166252796 /nfs/dbraw/zinc/25/27/96/166252796.db2.gz NZBKRWSYRCIUGN-QMMMGPOBSA-N 0 0 154.213 1.013 10 30 ADEERN CC(=O)N(C)[C@@H](C#N)c1ccncc1 49806389 166252836 /nfs/dbraw/zinc/25/28/36/166252836.db2.gz HJOBFQDAVBDTKE-JTQLQIEISA-N 0 0 189.218 1.125 10 30 ADEERN CC(=O)N(C)[C@@H](C#N)c1ccccc1 49806245 166252981 /nfs/dbraw/zinc/25/29/81/166252981.db2.gz QTUDMOOAHNUYBE-NSHDSACASA-N 0 0 188.230 1.730 10 30 ADEERN CC(=O)N(O)c1cccnc1Cl 39129186 166254573 /nfs/dbraw/zinc/25/45/73/166254573.db2.gz YVAXXJPRTCWUPZ-UHFFFAOYSA-N 0 0 186.598 1.477 10 30 ADEERN CC(=O)N(O)Cc1ccccc1 5496985 166254653 /nfs/dbraw/zinc/25/46/53/166254653.db2.gz AXLWZCHBAVVXRU-UHFFFAOYSA-N 0 0 165.192 1.424 10 30 ADEERN CC(=O)N(O)c1ccc(C)cc1 2012446 166254803 /nfs/dbraw/zinc/25/48/03/166254803.db2.gz DKXQDOLWLOYQOK-UHFFFAOYSA-N 0 0 165.192 1.737 10 30 ADEERN CC(=O)N(CC#N)C1CCCCC1 58519651 166254806 /nfs/dbraw/zinc/25/48/06/166254806.db2.gz YELOJDPVHPDCSZ-UHFFFAOYSA-N 0 0 180.251 1.691 10 30 ADEERN CC(=O)N(O)c1ccc(O)cc1 1999070 166254855 /nfs/dbraw/zinc/25/48/55/166254855.db2.gz CCYHKRWGLAJQTB-UHFFFAOYSA-N 0 0 167.164 1.134 10 30 ADEERN CC(=O)N(O)C1CCCCC1 17125592 166255478 /nfs/dbraw/zinc/25/54/78/166255478.db2.gz IFABDGRTJZLSBR-UHFFFAOYSA-N 0 0 157.213 1.557 10 30 ADEERN CC(=O)N(O)CCc1ccccc1 28219908 166255565 /nfs/dbraw/zinc/25/55/65/166255565.db2.gz HMPMPDUKHGMZEE-UHFFFAOYSA-N 0 0 179.219 1.467 10 30 ADEERN CC(=O)N(CCC#N)c1ccccc1 5186698 166255776 /nfs/dbraw/zinc/25/57/76/166255776.db2.gz XPTMZUGVSAGQME-UHFFFAOYSA-N 0 0 188.230 1.953 10 30 ADEERN CC(=O)N1CCC2(CC(CS)C2)C1 95082808 166258739 /nfs/dbraw/zinc/25/87/39/166258739.db2.gz ZAKAQGPZZHCOED-UHFFFAOYSA-N 0 0 199.319 1.565 10 30 ADEERN COc1ccc2ccc(C#N)c(N)c2n1 133426893 343918841 /nfs/dbraw/zinc/91/88/41/343918841.db2.gz ZGNVSLZSHRWALC-UHFFFAOYSA-N 0 0 199.213 1.697 10 30 ADEERN CC(=O)N1CCc2cccc(C#N)c21 34278389 166267416 /nfs/dbraw/zinc/26/74/16/166267416.db2.gz NTCYDLUZVPWOOS-UHFFFAOYSA-N 0 0 186.214 1.467 10 30 ADEERN CC(=O)N=C1C=CC(O)(Cl)C=C1 39128708 166269026 /nfs/dbraw/zinc/26/90/26/166269026.db2.gz QGFTWNPHICHVPW-UHFFFAOYSA-N 0 0 185.610 1.027 10 30 ADEERN CC(=O)NC1=CC(=O)CC(C)(C)C1 100395275 166269084 /nfs/dbraw/zinc/26/90/84/166269084.db2.gz NCNLTUKZSHYPJI-UHFFFAOYSA-N 0 0 181.235 1.396 10 30 ADEERN CC(=O)NC1=Cc2ccccc2C1=O 104834894 166269764 /nfs/dbraw/zinc/26/97/64/166269764.db2.gz GNXBNEHUXQTCJB-UHFFFAOYSA-N 0 0 187.198 1.360 10 30 ADEERN CC(=O)N=C1C=C(F)C(=O)C(F)=C1 39128567 166269874 /nfs/dbraw/zinc/26/98/74/166269874.db2.gz PEYPMJLNCIBXPM-UHFFFAOYSA-N 0 0 185.129 1.263 10 30 ADEERN CC(=O)N=C1C=CC(=NC(C)=O)C=C1 39126269 166270023 /nfs/dbraw/zinc/27/00/23/166270023.db2.gz HJRMPAHBWYMNNI-UHFFFAOYSA-N 0 0 190.202 1.087 10 30 ADEERN CC(=O)NCC/N=C/c1ccccc1 18067067 166271138 /nfs/dbraw/zinc/27/11/38/166271138.db2.gz ADEHXNGPNMIYHE-FMIVXFBMSA-N 0 0 190.246 1.242 10 30 ADEERN CC(=O)NCCC#Cc1ccccc1 39126376 166273533 /nfs/dbraw/zinc/27/35/33/166273533.db2.gz GPBVWZZEMHMBSG-UHFFFAOYSA-N 0 0 187.242 1.564 10 30 ADEERN CC(=O)NCc1ccc(CC#N)cc1 39125828 166275549 /nfs/dbraw/zinc/27/55/49/166275549.db2.gz ZEZWTZSHKNQHIM-UHFFFAOYSA-N 0 0 188.230 1.389 10 30 ADEERN CC(=O)N[C@@H](C#N)c1cccc(C)c1 49806242 166276691 /nfs/dbraw/zinc/27/66/91/166276691.db2.gz YMISOMYIXJSXPI-NSHDSACASA-N 0 0 188.230 1.696 10 30 ADEERN CC(=O)N[C@@H](C#N)c1ccc(F)cc1 49806804 166277368 /nfs/dbraw/zinc/27/73/68/166277368.db2.gz DHSHSASBBIUBOD-JTQLQIEISA-N 0 0 192.193 1.526 10 30 ADEERN CC(=O)N[C@@H](C#N)c1cccs1 49805629 166277390 /nfs/dbraw/zinc/27/73/90/166277390.db2.gz PNGYFKZQSHJCHN-ZETCQYMHSA-N 0 0 180.232 1.449 10 30 ADEERN CC(=O)N[C@@H](C#N)Cc1ccccc1 34500611 166277403 /nfs/dbraw/zinc/27/74/03/166277403.db2.gz QVXLUXTYHOISLH-LLVKDONJSA-N 0 0 188.230 1.257 10 30 ADEERN CC(=O)NCc1ccccc1C#N 39202029 166277532 /nfs/dbraw/zinc/27/75/32/166277532.db2.gz NJXSDSFZSCJPJI-UHFFFAOYSA-N 0 0 174.203 1.194 10 30 ADEERN CC(=O)NCc1sccc1CC#N 149557051 166277583 /nfs/dbraw/zinc/27/75/83/166277583.db2.gz MKRMPQZBZQDUBD-UHFFFAOYSA-N 0 0 194.259 1.450 10 30 ADEERN CC(=O)N[C@@H](C#N)c1cccc(O)c1 49806550 166277594 /nfs/dbraw/zinc/27/75/94/166277594.db2.gz QEUYQKRUEZUGOT-JTQLQIEISA-N 0 0 190.202 1.093 10 30 ADEERN CC(=O)N[C@@H](C#N)c1ccccc1F 49806802 166277751 /nfs/dbraw/zinc/27/77/51/166277751.db2.gz FGVAGJHRROUGHS-JTQLQIEISA-N 0 0 192.193 1.526 10 30 ADEERN CC(=O)NOc1ccc(C#N)c(F)c1 71864438 166278000 /nfs/dbraw/zinc/27/80/00/166278000.db2.gz YYHDQUMDGPRMBZ-UHFFFAOYSA-N 0 0 194.165 1.127 10 30 ADEERN CC(=O)N[C@@H](C#N)c1ccc(O)cc1 1410255 166278138 /nfs/dbraw/zinc/27/81/38/166278138.db2.gz AOQRKEFICYXKGR-JTQLQIEISA-N 0 0 190.202 1.093 10 30 ADEERN CC(=O)N[C@@H](C#N)c1ccc(C)cc1 49806244 166278437 /nfs/dbraw/zinc/27/84/37/166278437.db2.gz GBWKVDHAQYECBD-NSHDSACASA-N 0 0 188.230 1.696 10 30 ADEERN CC(=O)N[C@@H](C)CCCC#N 39598807 166278628 /nfs/dbraw/zinc/27/86/28/166278628.db2.gz 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44814832 167126679 /nfs/dbraw/zinc/12/66/79/167126679.db2.gz JZINEBZTGALBGN-JTQLQIEISA-N 0 0 194.278 1.793 10 30 ADEERN CCN(C(=O)[C@@H](C)C#N)[C@@H](C)COC 44827471 167127022 /nfs/dbraw/zinc/12/70/22/167127022.db2.gz AJZNENZGNIEXLO-IUCAKERBSA-N 0 0 198.266 1.029 10 30 ADEERN CCN(C(=O)[C@H](C)C#N)[C@H](C)COC 44827481 167127775 /nfs/dbraw/zinc/12/77/75/167127775.db2.gz AJZNENZGNIEXLO-RKDXNWHRSA-N 0 0 198.266 1.029 10 30 ADEERN CCN(C(=O)[C@H](C)C#N)[C@@H](C)COC 44827478 167128459 /nfs/dbraw/zinc/12/84/59/167128459.db2.gz AJZNENZGNIEXLO-BDAKNGLRSA-N 0 0 198.266 1.029 10 30 ADEERN CCN(C(=O)[C@H](C#N)C(C)C)C1CC1 44814834 167128717 /nfs/dbraw/zinc/12/87/17/167128717.db2.gz JZINEBZTGALBGN-SNVBAGLBSA-N 0 0 194.278 1.793 10 30 ADEERN CCN(C(=O)[C@@H](C)C#N)[C@H](C)COC 44827474 167128829 /nfs/dbraw/zinc/12/88/29/167128829.db2.gz AJZNENZGNIEXLO-DTWKUNHWSA-N 0 0 198.266 1.029 10 30 ADEERN CCN(C(N)=O)c1ccccc1C#N 75579173 167130328 /nfs/dbraw/zinc/13/03/28/167130328.db2.gz XLBXMKUWPKMTRR-UHFFFAOYSA-N 0 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/nfs/dbraw/zinc/94/53/79/343945379.db2.gz TWWRZVXBOJZQOL-SSDOTTSWSA-N 0 0 156.250 1.885 10 30 ADEERN C#CCC[C@H]1CSCC1=O 134560568 343945396 /nfs/dbraw/zinc/94/53/96/343945396.db2.gz OCBNQOQBWSLEAS-ZETCQYMHSA-N 0 0 154.234 1.332 10 30 ADEERN C=CC[C@H]1CSCC1=O 134565435 343945399 /nfs/dbraw/zinc/94/53/99/343945399.db2.gz DBNFGEIECXRYNB-LURJTMIESA-N 0 0 142.223 1.495 10 30 ADEERN C=CCC[C@H]1CSCC1=O 134562245 343945402 /nfs/dbraw/zinc/94/54/02/343945402.db2.gz TWWRZVXBOJZQOL-ZETCQYMHSA-N 0 0 156.250 1.885 10 30 ADEERN C#CCC[C@@H]1CSCC1=O 134560542 343945412 /nfs/dbraw/zinc/94/54/12/343945412.db2.gz OCBNQOQBWSLEAS-SSDOTTSWSA-N 0 0 154.234 1.332 10 30 ADEERN CCN1CCc2cc(C#N)ccc21 169612155 167222893 /nfs/dbraw/zinc/22/28/93/167222893.db2.gz OTGQTEBIZZWLDI-UHFFFAOYSA-N 0 0 172.231 1.941 10 30 ADEERN C=CC[C@@H]1CSCC1=O 134565411 343945434 /nfs/dbraw/zinc/94/54/34/343945434.db2.gz DBNFGEIECXRYNB-ZCFIWIBFSA-N 0 0 142.223 1.495 10 30 ADEERN CCN1Cc2ccc(C#N)cc2C1 58011884 167228591 /nfs/dbraw/zinc/22/85/91/167228591.db2.gz VESXNEWUJKKZRE-UHFFFAOYSA-N 0 0 172.231 1.894 10 30 ADEERN CCN=C=C(C)C(C)=O 39068126 167232127 /nfs/dbraw/zinc/23/21/27/167232127.db2.gz WJHCZJZXDJZRMY-UHFFFAOYSA-N 0 0 125.171 1.211 10 30 ADEERN CCNC(=O)CC[C@@H](C)C#N 76579749 167234008 /nfs/dbraw/zinc/23/40/08/167234008.db2.gz YIJSCIOFGDGIEE-SSDOTTSWSA-N 0 0 154.213 1.062 10 30 ADEERN CCNC(=O)CC[C@H](C)C#N 76579750 167234150 /nfs/dbraw/zinc/23/41/50/167234150.db2.gz YIJSCIOFGDGIEE-ZETCQYMHSA-N 0 0 154.213 1.062 10 30 ADEERN CCNC(=O)C1(C#N)CCCCCC1 44764564 167234219 /nfs/dbraw/zinc/23/42/19/167234219.db2.gz ONCBLBSXIUROBQ-UHFFFAOYSA-N 0 0 194.278 1.987 10 30 ADEERN CCNC(=O)N1CCC(C)(C#N)CC1 227198233 167240452 /nfs/dbraw/zinc/24/04/52/167240452.db2.gz OWUHHBFLBITCGF-UHFFFAOYSA-N 0 0 195.266 1.342 10 30 ADEERN CCNC(=O)NC1(C#N)CCCC1 40214863 167243497 /nfs/dbraw/zinc/24/34/97/167243497.db2.gz YDIPMCDASJVZQG-UHFFFAOYSA-N 0 0 181.239 1.142 10 30 ADEERN CCNC(=O)c1cc(C#N)cs1 307755103 167251282 /nfs/dbraw/zinc/25/12/82/167251282.db2.gz CKBLOMBXYCSCRJ-UHFFFAOYSA-N 0 0 180.232 1.369 10 30 ADEERN CCNC(=O)c1cc(C#N)oc1C 306233681 167251530 /nfs/dbraw/zinc/25/15/30/167251530.db2.gz CVTCSLHYIPAOHI-UHFFFAOYSA-N 0 0 178.191 1.209 10 30 ADEERN CCNC(=O)c1ccc(C#N)c(O)c1 335883493 167251942 /nfs/dbraw/zinc/25/19/42/167251942.db2.gz AKAUUAUEVMNGFI-UHFFFAOYSA-N 0 0 190.202 1.014 10 30 ADEERN CCNC(=O)c1cccc(CC#N)c1 58241780 167251964 /nfs/dbraw/zinc/25/19/64/167251964.db2.gz DZZOMGPKIUOTAI-UHFFFAOYSA-N 0 0 188.230 1.502 10 30 ADEERN CCNC(=O)c1cc(C)c(C#N)cn1 335124971 167252157 /nfs/dbraw/zinc/25/21/57/167252157.db2.gz VLEMEFSBDDUNRD-UHFFFAOYSA-N 0 0 189.218 1.011 10 30 ADEERN CCNC(=O)c1ccc(C#N)cc1C 334181004 167252939 /nfs/dbraw/zinc/25/29/39/167252939.db2.gz DVFMDBDSCGJAKY-UHFFFAOYSA-N 0 0 188.230 1.616 10 30 ADEERN CCNC(=O)c1ccc(CC#N)cc1 58241126 167253223 /nfs/dbraw/zinc/25/32/23/167253223.db2.gz IAAKTYROKYHMHC-UHFFFAOYSA-N 0 0 188.230 1.502 10 30 ADEERN CCNC(C#N)(CC)CC 26515358 167254481 /nfs/dbraw/zinc/25/44/81/167254481.db2.gz ZAAXJCNFYRFJJT-UHFFFAOYSA-N 0 0 140.230 1.678 10 30 ADEERN CCNC1(C#N)CCC1 37466218 167254925 /nfs/dbraw/zinc/25/49/25/167254925.db2.gz ZRIULYQLTXYSOW-UHFFFAOYSA-N 0 0 124.187 1.042 10 30 ADEERN CCNC1(C#N)Cc2ccccc2C1 37374839 167254938 /nfs/dbraw/zinc/25/49/38/167254938.db2.gz CFDKUDXUYNASLN-UHFFFAOYSA-N 0 0 186.258 1.657 10 30 ADEERN CCNC1(C#N)CCSCC1 41048762 167255895 /nfs/dbraw/zinc/25/58/95/167255895.db2.gz PRCWNWNWIKYEFY-UHFFFAOYSA-N 0 0 170.281 1.385 10 30 ADEERN CCNC1(C#N)CCCC1 20177761 167256445 /nfs/dbraw/zinc/25/64/45/167256445.db2.gz UKCQYJUOURCGSD-UHFFFAOYSA-N 0 0 138.214 1.432 10 30 ADEERN CCNC(=O)c1cscc1C#N 306885372 167256983 /nfs/dbraw/zinc/25/69/83/167256983.db2.gz RHAWLMGDRRUROB-UHFFFAOYSA-N 0 0 180.232 1.369 10 30 ADEERN C[C@@H]1OCC[C@]1(C#N)NC1CCCC1 134418779 343942561 /nfs/dbraw/zinc/94/25/61/343942561.db2.gz SVZRCKXUXXDVCU-GXSJLCMTSA-N 0 0 194.278 1.590 10 30 ADEERN C[C@H]1OCC[C@@]1(C#N)NC1CCCC1 134418799 343942592 /nfs/dbraw/zinc/94/25/92/343942592.db2.gz SVZRCKXUXXDVCU-KOLCDFICSA-N 0 0 194.278 1.590 10 30 ADEERN CCN[C@@H](C#N)CN(C)CCC(C)C 45319875 167279439 /nfs/dbraw/zinc/27/94/39/167279439.db2.gz ASSPSSZQPOMINY-NSHDSACASA-N 0 0 197.326 1.466 10 30 ADEERN CCN[C@@H](C#N)c1ccc(F)cc1 19988756 167279487 /nfs/dbraw/zinc/27/94/87/167279487.db2.gz ZGYPLFDGDULQJA-JTQLQIEISA-N 0 0 178.210 2.000 10 30 ADEERN CCN[C@@H](C#N)CSCC 45333436 167279557 /nfs/dbraw/zinc/27/95/57/167279557.db2.gz PKFJRWDLMAWHJU-ZETCQYMHSA-N 0 0 158.270 1.241 10 30 ADEERN CCN[C@@H](C#N)CSCC(C)C 45332590 167279584 /nfs/dbraw/zinc/27/95/84/167279584.db2.gz HXDQAYXSEOWRHX-VIFPVBQESA-N 0 0 186.324 1.877 10 30 ADEERN CCN[C@@H](C#N)C(CC)CC 41049684 167279625 /nfs/dbraw/zinc/27/96/25/167279625.db2.gz ZRPWFHLIJOQHQJ-VIFPVBQESA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@@H](C#N)CN(C)C(CC)CC 45310808 167279634 /nfs/dbraw/zinc/27/96/34/167279634.db2.gz GAJUFVVXUHZYAI-JTQLQIEISA-N 0 0 197.326 1.608 10 30 ADEERN CCN[C@@H](C#N)COCC(F)(F)F 45326579 167279721 /nfs/dbraw/zinc/27/97/21/167279721.db2.gz XYNBIGMKEGAEKW-LURJTMIESA-N 0 0 196.172 1.067 10 30 ADEERN CCN[C@@H](C#N)Cn1cnc(C)c1C 51928048 167279800 /nfs/dbraw/zinc/27/98/00/167279800.db2.gz REIKNJIZXBMZJF-JTQLQIEISA-N 0 0 192.266 1.002 10 30 ADEERN CCN[C@@H](C#N)c1ccccc1F 19988364 167279848 /nfs/dbraw/zinc/27/98/48/167279848.db2.gz LRZKDYHSUFHVJK-JTQLQIEISA-N 0 0 178.210 2.000 10 30 ADEERN CCN[C@@H](C#N)c1cccc(O)c1 20378985 167279914 /nfs/dbraw/zinc/27/99/14/167279914.db2.gz LLXGQDZNCUEPGC-JTQLQIEISA-N 0 0 176.219 1.566 10 30 ADEERN CCN[C@@H](C#N)CO[C@H](C)CC(C)C 45326218 167279920 /nfs/dbraw/zinc/27/99/20/167279920.db2.gz MUZVIDIQZSZTIS-MNOVXSKESA-N 0 0 198.310 1.939 10 30 ADEERN CCN[C@@H](C#N)c1ccsc1 34939493 167279948 /nfs/dbraw/zinc/27/99/48/167279948.db2.gz RLEZDOUQHTZHHA-QMMMGPOBSA-N 0 0 166.249 1.922 10 30 ADEERN CCN[C@@H](C#N)CN(C)[C@@H](C)C(C)C 45310938 167280029 /nfs/dbraw/zinc/28/00/29/167280029.db2.gz RDVPENNZCRKJDN-QWRGUYRKSA-N 0 0 197.326 1.464 10 30 ADEERN CCN[C@@H](C#N)C(C)C 41049450 167280107 /nfs/dbraw/zinc/28/01/07/167280107.db2.gz TVZGGOSUQTXNBI-ZETCQYMHSA-N 0 0 126.203 1.144 10 30 ADEERN CCN[C@@H](C#N)[C@@H](C)CC 41049988 167280163 /nfs/dbraw/zinc/28/01/63/167280163.db2.gz CDDWHUUWUJJXRZ-YUMQZZPRSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@@H](C#N)c1cccc(C#N)c1 20379224 167280251 /nfs/dbraw/zinc/28/02/51/167280251.db2.gz WYUWIRDHLVTIFH-NSHDSACASA-N 0 0 185.230 1.732 10 30 ADEERN CCN[C@@H](C#N)[C@H]1CC=CCC1 36336223 167280291 /nfs/dbraw/zinc/28/02/91/167280291.db2.gz WMKONBCOVPXDEN-UWVGGRQHSA-N 0 0 164.252 1.844 10 30 ADEERN CCN[C@@H](C#N)c1cccnc1 19985768 167280433 /nfs/dbraw/zinc/28/04/33/167280433.db2.gz KUNIOTASRGXTHO-VIFPVBQESA-N 0 0 161.208 1.256 10 30 ADEERN CCN[C@@H](C#N)CO[C@@H](C)CC(C)C 45326216 167280499 /nfs/dbraw/zinc/28/04/99/167280499.db2.gz MUZVIDIQZSZTIS-QWRGUYRKSA-N 0 0 198.310 1.939 10 30 ADEERN CCN[C@@H](C#N)c1ccc(C#N)cc1 20379128 167280614 /nfs/dbraw/zinc/28/06/14/167280614.db2.gz DUJXJGVNOUSRSR-NSHDSACASA-N 0 0 185.230 1.732 10 30 ADEERN CCN[C@@H](C#N)COC1CCCC1 45326505 167280659 /nfs/dbraw/zinc/28/06/59/167280659.db2.gz ZIQPUQGXJFCKRT-VIFPVBQESA-N 0 0 182.267 1.447 10 30 ADEERN CCN[C@@H](C#N)c1c(C)nn(C)c1C 35611619 167280702 /nfs/dbraw/zinc/28/07/02/167280702.db2.gz FZTNIKHVULDYLW-VIFPVBQESA-N 0 0 192.266 1.211 10 30 ADEERN CCN[C@@H](C#N)CC(C)C 26515362 167280753 /nfs/dbraw/zinc/28/07/53/167280753.db2.gz YWQDUXUMJVKFQU-MRVPVSSYSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@@H](C#N)CC(C)(C)C 61840101 167280760 /nfs/dbraw/zinc/28/07/60/167280760.db2.gz OAQCEWVQWKEZIJ-MRVPVSSYSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@@H](C#N)C(C)(C)C 41051646 167280776 /nfs/dbraw/zinc/28/07/76/167280776.db2.gz VPBTYSBDXBRRGQ-ZETCQYMHSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@@H](C#N)c1ccco1 19984416 167280815 /nfs/dbraw/zinc/28/08/15/167280815.db2.gz IUKRZTIFMSHVNV-ZETCQYMHSA-N 0 0 150.181 1.454 10 30 ADEERN CCN[C@@H](C#N)C1CCCC1 50272460 167280885 /nfs/dbraw/zinc/28/08/85/167280885.db2.gz YDXZLKIXZWSMHQ-VIFPVBQESA-N 0 0 152.241 1.678 10 30 ADEERN CCN[C@@H](C#N)COC1CCCCC1 45326442 167280932 /nfs/dbraw/zinc/28/09/32/167280932.db2.gz IORZGOWKLYJIBF-JTQLQIEISA-N 0 0 196.294 1.837 10 30 ADEERN CCN[C@@H](C#N)CCSC 37472225 167281107 /nfs/dbraw/zinc/28/11/07/167281107.db2.gz AGZAVHPYQGAIRK-SSDOTTSWSA-N 0 0 158.270 1.241 10 30 ADEERN CCN[C@@H](C#N)COCC(C)C 45325845 167281123 /nfs/dbraw/zinc/28/11/23/167281123.db2.gz SEWICOINKDOIBI-VIFPVBQESA-N 0 0 170.256 1.161 10 30 ADEERN CCN[C@@H](C#N)CO[C@H](C)CC 45330818 167281173 /nfs/dbraw/zinc/28/11/73/167281173.db2.gz CGVUTLVRNJQDCV-BDAKNGLRSA-N 0 0 170.256 1.303 10 30 ADEERN CCN[C@@H](C#N)CN1CCC(C)CC1 45306555 167281328 /nfs/dbraw/zinc/28/13/28/167281328.db2.gz ODNJPENBSBATMG-NSHDSACASA-N 0 0 195.310 1.220 10 30 ADEERN CCN[C@@H](C#N)COc1ccccc1 45328804 167281433 /nfs/dbraw/zinc/28/14/33/167281433.db2.gz RHLYQOBUGSRTAH-JTQLQIEISA-N 0 0 190.246 1.567 10 30 ADEERN CCN[C@@H](C#N)CN1CCCC[C@@H]1C 45306836 167281485 /nfs/dbraw/zinc/28/14/85/167281485.db2.gz WXPBYZRXFGBFGV-QWRGUYRKSA-N 0 0 195.310 1.362 10 30 ADEERN CCN[C@@H](C#N)c1cccc(OC)c1 20173240 167281499 /nfs/dbraw/zinc/28/14/99/167281499.db2.gz AYXWABXWHLPKHS-NSHDSACASA-N 0 0 190.246 1.869 10 30 ADEERN CCN[C@@H](C#N)c1ccccc1OC 19989591 167281520 /nfs/dbraw/zinc/28/15/20/167281520.db2.gz AGYUTGZMLISLGQ-JTQLQIEISA-N 0 0 190.246 1.869 10 30 ADEERN CCN[C@@H](C#N)c1cccs1 19984885 167281826 /nfs/dbraw/zinc/28/18/26/167281826.db2.gz CRNAOGKCXXJYAE-ZETCQYMHSA-N 0 0 166.249 1.922 10 30 ADEERN CCN[C@@H](C#N)Cc1ccccc1 20379752 167281897 /nfs/dbraw/zinc/28/18/97/167281897.db2.gz YBTWVKDZHURJBU-LLVKDONJSA-N 0 0 174.247 1.731 10 30 ADEERN CCN[C@@H](C#N)[C@@H]1CC=CCC1 36336225 167281914 /nfs/dbraw/zinc/28/19/14/167281914.db2.gz WMKONBCOVPXDEN-ZJUUUORDSA-N 0 0 164.252 1.844 10 30 ADEERN CCN[C@@H](C#N)c1ccc(O)c(O)c1 20379670 167281972 /nfs/dbraw/zinc/28/19/72/167281972.db2.gz VOVYWYMVLCWFFU-QMMMGPOBSA-N 0 0 192.218 1.272 10 30 ADEERN CCN[C@@H](C#N)[C@H](C)CC 41049987 167282026 /nfs/dbraw/zinc/28/20/26/167282026.db2.gz CDDWHUUWUJJXRZ-SFYZADRCSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@@H](C#N)c1cccc(F)c1 20379678 167282051 /nfs/dbraw/zinc/28/20/51/167282051.db2.gz DEPOEHHSBIINHA-JTQLQIEISA-N 0 0 178.210 2.000 10 30 ADEERN CCN[C@@H](C#N)CO[C@@H](C)CC 45330820 167282089 /nfs/dbraw/zinc/28/20/89/167282089.db2.gz CGVUTLVRNJQDCV-IUCAKERBSA-N 0 0 170.256 1.303 10 30 ADEERN CCN[C@@H](C#N)CN(C)[C@@H](C)C1CC1 45311191 167282104 /nfs/dbraw/zinc/28/21/04/167282104.db2.gz XTELNQRKZRHABB-ONGXEEELSA-N 0 0 195.310 1.218 10 30 ADEERN CCN[C@@H](C#N)CN(C)CC(C)(C)C 45317996 167282132 /nfs/dbraw/zinc/28/21/32/167282132.db2.gz XGQXEIGLCRXPKD-JTQLQIEISA-N 0 0 197.326 1.466 10 30 ADEERN CCN[C@@H](C#N)c1ccc(O)cc1 20379738 167282253 /nfs/dbraw/zinc/28/22/53/167282253.db2.gz PLJKVFQPANJFDW-JTQLQIEISA-N 0 0 176.219 1.566 10 30 ADEERN CCN[C@@](C)(C#N)c1ccncc1 40177167 167292610 /nfs/dbraw/zinc/29/26/10/167292610.db2.gz YGOSCBQNUAFIJL-JTQLQIEISA-N 0 0 175.235 1.430 10 30 ADEERN CCN[C@H](C#N)c1ccccc1OC 19989596 167292670 /nfs/dbraw/zinc/29/26/70/167292670.db2.gz AGYUTGZMLISLGQ-SNVBAGLBSA-N 0 0 190.246 1.869 10 30 ADEERN CCN[C@@](C)(C#N)C(C)C 34960619 167292727 /nfs/dbraw/zinc/29/27/27/167292727.db2.gz HVFVJUPEBBNUMI-QMMMGPOBSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@H](C#N)CN(C)[C@@H](C)C(C)C 45310935 167292734 /nfs/dbraw/zinc/29/27/34/167292734.db2.gz RDVPENNZCRKJDN-WDEREUQCSA-N 0 0 197.326 1.464 10 30 ADEERN CCN[C@H](C#N)c1cccc(OC)c1 20173242 167292780 /nfs/dbraw/zinc/29/27/80/167292780.db2.gz AYXWABXWHLPKHS-LLVKDONJSA-N 0 0 190.246 1.869 10 30 ADEERN CCN[C@H](C#N)Cc1ccccc1 20379748 167292803 /nfs/dbraw/zinc/29/28/03/167292803.db2.gz YBTWVKDZHURJBU-NSHDSACASA-N 0 0 174.247 1.731 10 30 ADEERN CCN[C@@](C)(C#N)CO[C@H](C)CC 45213922 167292828 /nfs/dbraw/zinc/29/28/28/167292828.db2.gz ZKLZKWYYJFIRHU-ZJUUUORDSA-N 0 0 184.283 1.693 10 30 ADEERN CCN[C@H](C#N)CO[C@@H](C)CC(C)C 45326215 167292838 /nfs/dbraw/zinc/29/28/38/167292838.db2.gz MUZVIDIQZSZTIS-WDEREUQCSA-N 0 0 198.310 1.939 10 30 ADEERN CCN[C@@](C)(C#N)CN1CCCCC1 45175463 167292936 /nfs/dbraw/zinc/29/29/36/167292936.db2.gz RVPZPFFOFMPFAY-NSHDSACASA-N 0 0 195.310 1.364 10 30 ADEERN CCN[C@H](C#N)COCC(F)(F)F 45326577 167292950 /nfs/dbraw/zinc/29/29/50/167292950.db2.gz XYNBIGMKEGAEKW-ZCFIWIBFSA-N 0 0 196.172 1.067 10 30 ADEERN CCN[C@H](C#N)[C@H]1CC=CCC1 36336224 167292953 /nfs/dbraw/zinc/29/29/53/167292953.db2.gz WMKONBCOVPXDEN-VHSXEESVSA-N 0 0 164.252 1.844 10 30 ADEERN CCN[C@@](C)(C#N)CCOCC1CC1 45208830 167292979 /nfs/dbraw/zinc/29/29/79/167292979.db2.gz FYBHBHQGKLAQRD-LLVKDONJSA-N 0 0 196.294 1.695 10 30 ADEERN CCN[C@@](C)(C#N)c1ccccn1 26515925 167293020 /nfs/dbraw/zinc/29/30/20/167293020.db2.gz QKZBFXHXYHFCDC-JTQLQIEISA-N 0 0 175.235 1.430 10 30 ADEERN CCN[C@H](C#N)CN1CCC(C)CC1 45306553 167293024 /nfs/dbraw/zinc/29/30/24/167293024.db2.gz ODNJPENBSBATMG-LLVKDONJSA-N 0 0 195.310 1.220 10 30 ADEERN CCN[C@H](C#N)[C@@H]1CC=CCC1 36336226 167293040 /nfs/dbraw/zinc/29/30/40/167293040.db2.gz WMKONBCOVPXDEN-NXEZZACHSA-N 0 0 164.252 1.844 10 30 ADEERN CCN[C@H](C#N)C(C)C 41049451 167293056 /nfs/dbraw/zinc/29/30/56/167293056.db2.gz TVZGGOSUQTXNBI-SSDOTTSWSA-N 0 0 126.203 1.144 10 30 ADEERN CCN[C@@](C)(C#N)CN(C)CC1CC1 45176637 167293074 /nfs/dbraw/zinc/29/30/74/167293074.db2.gz KCCXKRWKAHHVNL-NSHDSACASA-N 0 0 195.310 1.220 10 30 ADEERN CCN[C@H](C#N)c1ccc(C#N)cc1 20379132 167293167 /nfs/dbraw/zinc/29/31/67/167293167.db2.gz DUJXJGVNOUSRSR-LLVKDONJSA-N 0 0 185.230 1.732 10 30 ADEERN CCN[C@@](C)(C#N)CO[C@@H](C)CC 45213924 167293229 /nfs/dbraw/zinc/29/32/29/167293229.db2.gz ZKLZKWYYJFIRHU-UWVGGRQHSA-N 0 0 184.283 1.693 10 30 ADEERN CCN[C@@](C)(C#N)CC(C)C 34939477 167293242 /nfs/dbraw/zinc/29/32/42/167293242.db2.gz LYZXOAHWHQSKBZ-SECBINFHSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@H](C#N)CN(C)CCC(C)C 45319871 167293256 /nfs/dbraw/zinc/29/32/56/167293256.db2.gz ASSPSSZQPOMINY-LLVKDONJSA-N 0 0 197.326 1.466 10 30 ADEERN CCN[C@@](C)(C#N)CC 26515287 167293281 /nfs/dbraw/zinc/29/32/81/167293281.db2.gz PNPYVKCOPRXZQF-SSDOTTSWSA-N 0 0 126.203 1.288 10 30 ADEERN CCN[C@@](C)(C#N)[C@@H](C)CC 37745344 167293284 /nfs/dbraw/zinc/29/32/84/167293284.db2.gz XZYDYNBBYIXCFT-IUCAKERBSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@H](C#N)CN(C)[C@@H](C)C1CC1 45311187 167293318 /nfs/dbraw/zinc/29/33/18/167293318.db2.gz XTELNQRKZRHABB-GXSJLCMTSA-N 0 0 195.310 1.218 10 30 ADEERN CCN[C@H](C#N)c1ccccc1F 19988367 167293343 /nfs/dbraw/zinc/29/33/43/167293343.db2.gz LRZKDYHSUFHVJK-SNVBAGLBSA-N 0 0 178.210 2.000 10 30 ADEERN CCN[C@@](C)(C#N)CSCC 45216772 167293345 /nfs/dbraw/zinc/29/33/45/167293345.db2.gz ULSMCSOFNXUONL-QMMMGPOBSA-N 0 0 172.297 1.631 10 30 ADEERN CCN[C@@](C)(C#N)c1cccnc1 40177165 167293383 /nfs/dbraw/zinc/29/33/83/167293383.db2.gz DKSOVWRJUXUTHO-JTQLQIEISA-N 0 0 175.235 1.430 10 30 ADEERN CCN[C@H](C#N)c1ccc(F)cc1 19988760 167293403 /nfs/dbraw/zinc/29/34/03/167293403.db2.gz ZGYPLFDGDULQJA-SNVBAGLBSA-N 0 0 178.210 2.000 10 30 ADEERN CCN[C@@](C)(C#N)COCCC(C)C 45208131 167293424 /nfs/dbraw/zinc/29/34/24/167293424.db2.gz NHAGDZPZVFIKFZ-NSHDSACASA-N 0 0 198.310 1.941 10 30 ADEERN CCN[C@@](C)(C#N)C1CC1 34939474 167293508 /nfs/dbraw/zinc/29/35/08/167293508.db2.gz FRMPESQYNAVGOQ-QMMMGPOBSA-N 0 0 138.214 1.288 10 30 ADEERN CCN[C@@](C)(C#N)CCCOC 45326677 167293515 /nfs/dbraw/zinc/29/35/15/167293515.db2.gz KERRXUIQISESHY-SECBINFHSA-N 0 0 170.256 1.305 10 30 ADEERN CCN[C@@]1(C#N)CCCSC1 61590330 167293572 /nfs/dbraw/zinc/29/35/72/167293572.db2.gz DVVJEYFPGIGNRI-MRVPVSSYSA-N 0 0 170.281 1.385 10 30 ADEERN CCN[C@H](C#N)c1cccs1 19984889 167293582 /nfs/dbraw/zinc/29/35/82/167293582.db2.gz CRNAOGKCXXJYAE-SSDOTTSWSA-N 0 0 166.249 1.922 10 30 ADEERN CCN[C@@](C)(C#N)COC1CCCC1 45209082 167293617 /nfs/dbraw/zinc/29/36/17/167293617.db2.gz REOFNWKAJAIDAP-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN CCN[C@H](C#N)c1cccnc1 19985772 167293624 /nfs/dbraw/zinc/29/36/24/167293624.db2.gz KUNIOTASRGXTHO-SECBINFHSA-N 0 0 161.208 1.256 10 30 ADEERN CCN[C@@](C)(C#N)Cn1cc(C)cn1 45206957 167293653 /nfs/dbraw/zinc/29/36/53/167293653.db2.gz ISPJCTUYOBLSBN-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN CCN[C@H](C#N)CO[C@@H](C)CC 45330815 167293660 /nfs/dbraw/zinc/29/36/60/167293660.db2.gz CGVUTLVRNJQDCV-DTWKUNHWSA-N 0 0 170.256 1.303 10 30 ADEERN CCN[C@@](C)(C#N)CCn1cccn1 45206899 167293667 /nfs/dbraw/zinc/29/36/67/167293667.db2.gz MPKZVYKVJXNNJJ-SNVBAGLBSA-N 0 0 192.266 1.165 10 30 ADEERN CCN[C@@](C)(C#N)CCCOCC 45326750 167293684 /nfs/dbraw/zinc/29/36/84/167293684.db2.gz KNCXNGIWCULRRQ-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN CCN[C@H](C#N)c1cccc(O)c1 20378989 167293687 /nfs/dbraw/zinc/29/36/87/167293687.db2.gz LLXGQDZNCUEPGC-SNVBAGLBSA-N 0 0 176.219 1.566 10 30 ADEERN CCN[C@@](C)(C#N)CCOCC 45209460 167293706 /nfs/dbraw/zinc/29/37/06/167293706.db2.gz BBLGIFQAAMCRRK-SECBINFHSA-N 0 0 170.256 1.305 10 30 ADEERN CCN[C@H](C#N)CN1CCCC[C@@H]1C 45306834 167293814 /nfs/dbraw/zinc/29/38/14/167293814.db2.gz WXPBYZRXFGBFGV-WDEREUQCSA-N 0 0 195.310 1.362 10 30 ADEERN CCN[C@H](C#N)COC1CCC1 50521394 167293835 /nfs/dbraw/zinc/29/38/35/167293835.db2.gz QORMRXBGIFQQSS-MRVPVSSYSA-N 0 0 168.240 1.057 10 30 ADEERN CCN[C@@](C)(C#N)CN(C)C(C)C 45175440 167293843 /nfs/dbraw/zinc/29/38/43/167293843.db2.gz CAQRPXFOXUQZJG-JTQLQIEISA-N 0 0 183.299 1.218 10 30 ADEERN CCN[C@@](C)(C#N)CN(CC)CC 45175238 167293852 /nfs/dbraw/zinc/29/38/52/167293852.db2.gz ICVATOZHEIMLMH-JTQLQIEISA-N 0 0 183.299 1.220 10 30 ADEERN CCN[C@@](C)(C#N)CN(CC)C1CC1 45176014 167293877 /nfs/dbraw/zinc/29/38/77/167293877.db2.gz UKWMAJSVXLTBJT-NSHDSACASA-N 0 0 195.310 1.362 10 30 ADEERN CCN[C@H](C#N)CO[C@H](C)CC(C)C 45326217 167293924 /nfs/dbraw/zinc/29/39/24/167293924.db2.gz MUZVIDIQZSZTIS-GHMZBOCLSA-N 0 0 198.310 1.939 10 30 ADEERN CCN[C@H](C#N)[C@H](C)CC 41049985 167293926 /nfs/dbraw/zinc/29/39/26/167293926.db2.gz CDDWHUUWUJJXRZ-HTQZYQBOSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@@](C)(C#N)COC(C)C 45208259 167293976 /nfs/dbraw/zinc/29/39/76/167293976.db2.gz UUEVTHCOBRFCQE-VIFPVBQESA-N 0 0 170.256 1.303 10 30 ADEERN CCN[C@H](C#N)c1ccco1 19984420 167293984 /nfs/dbraw/zinc/29/39/84/167293984.db2.gz IUKRZTIFMSHVNV-SSDOTTSWSA-N 0 0 150.181 1.454 10 30 ADEERN CCN[C@@](C)(C#N)CN(CC)C(C)C 45175899 167294030 /nfs/dbraw/zinc/29/40/30/167294030.db2.gz RTNARUWCQMCOQV-NSHDSACASA-N 0 0 197.326 1.608 10 30 ADEERN CCN[C@H](C#N)CCSC 37472224 167294067 /nfs/dbraw/zinc/29/40/67/167294067.db2.gz AGZAVHPYQGAIRK-ZETCQYMHSA-N 0 0 158.270 1.241 10 30 ADEERN CCN[C@H](C#N)c1ccsc1 34939494 167294096 /nfs/dbraw/zinc/29/40/96/167294096.db2.gz RLEZDOUQHTZHHA-MRVPVSSYSA-N 0 0 166.249 1.922 10 30 ADEERN CCN[C@H](C#N)CSCC 45333434 167294121 /nfs/dbraw/zinc/29/41/21/167294121.db2.gz PKFJRWDLMAWHJU-SSDOTTSWSA-N 0 0 158.270 1.241 10 30 ADEERN CCN[C@@](C)(C#N)CCOC(C)C 45208283 167294146 /nfs/dbraw/zinc/29/41/46/167294146.db2.gz XUOPCPZHMCRNRR-SNVBAGLBSA-N 0 0 184.283 1.693 10 30 ADEERN CCN[C@@](C)(C#N)CCCCOC 45326629 167294182 /nfs/dbraw/zinc/29/41/82/167294182.db2.gz RJWPCIWDDQRATM-SNVBAGLBSA-N 0 0 184.283 1.695 10 30 ADEERN CCN[C@@](C)(C#N)CSC 45220327 167294247 /nfs/dbraw/zinc/29/42/47/167294247.db2.gz YVFMCGPNPNGDNG-ZETCQYMHSA-N 0 0 158.270 1.241 10 30 ADEERN CCN[C@H](C#N)c1ccc(O)c(O)c1 20379674 167294264 /nfs/dbraw/zinc/29/42/64/167294264.db2.gz VOVYWYMVLCWFFU-MRVPVSSYSA-N 0 0 192.218 1.272 10 30 ADEERN CCN[C@@](C)(C#N)CN1CCC[C@@H]1C 45174597 167294317 /nfs/dbraw/zinc/29/43/17/167294317.db2.gz DQTYOMOUAHYBPF-QWRGUYRKSA-N 0 0 195.310 1.362 10 30 ADEERN CCN[C@H](C#N)COC1CCCCC1 45326441 167294328 /nfs/dbraw/zinc/29/43/28/167294328.db2.gz IORZGOWKLYJIBF-SNVBAGLBSA-N 0 0 196.294 1.837 10 30 ADEERN CCN[C@H](C#N)c1ccc(O)cc1 20379741 167294399 /nfs/dbraw/zinc/29/43/99/167294399.db2.gz PLJKVFQPANJFDW-SNVBAGLBSA-N 0 0 176.219 1.566 10 30 ADEERN CCN[C@@]1(C#N)CCc2ccccc21 34939473 167294425 /nfs/dbraw/zinc/29/44/25/167294425.db2.gz UQWBGEOHZNOMIH-GFCCVEGCSA-N 0 0 186.258 1.961 10 30 ADEERN CCN[C@H](C#N)CN1CCC[C@@H]1CC 45282718 167294429 /nfs/dbraw/zinc/29/44/29/167294429.db2.gz RMADMDKGLPMKHV-MNOVXSKESA-N 0 0 195.310 1.362 10 30 ADEERN CCN[C@H](C#N)CO[C@H](C)CC 45330813 167294452 /nfs/dbraw/zinc/29/44/52/167294452.db2.gz CGVUTLVRNJQDCV-RKDXNWHRSA-N 0 0 170.256 1.303 10 30 ADEERN CCN[C@H](C#N)CC(C)(C)C 61840100 167294457 /nfs/dbraw/zinc/29/44/57/167294457.db2.gz OAQCEWVQWKEZIJ-QMMMGPOBSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@H](C#N)COc1ccccc1 45328800 167294477 /nfs/dbraw/zinc/29/44/77/167294477.db2.gz RHLYQOBUGSRTAH-SNVBAGLBSA-N 0 0 190.246 1.567 10 30 ADEERN CCN[C@@](C#N)(CC)C(C)C 37755110 167294571 /nfs/dbraw/zinc/29/45/71/167294571.db2.gz IIJQXCHOUVQETH-SECBINFHSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@H](C#N)[C@@H](C)CC 41049986 167294615 /nfs/dbraw/zinc/29/46/15/167294615.db2.gz CDDWHUUWUJJXRZ-JGVFFNPUSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@H](C#N)c1c(C)nn(C)c1C 35611620 167294623 /nfs/dbraw/zinc/29/46/23/167294623.db2.gz FZTNIKHVULDYLW-SECBINFHSA-N 0 0 192.266 1.211 10 30 ADEERN CCN[C@@](C)(C#N)[C@H](C)CC 37745343 167294630 /nfs/dbraw/zinc/29/46/30/167294630.db2.gz XZYDYNBBYIXCFT-BDAKNGLRSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@@](C)(C#N)COCC(C)C 45208223 167294655 /nfs/dbraw/zinc/29/46/55/167294655.db2.gz ZYIOXGXPHSXMDN-JTQLQIEISA-N 0 0 184.283 1.551 10 30 ADEERN CCN[C@H](C#N)c1cccc(C#N)c1 20379228 167294682 /nfs/dbraw/zinc/29/46/82/167294682.db2.gz WYUWIRDHLVTIFH-LLVKDONJSA-N 0 0 185.230 1.732 10 30 ADEERN CCN[C@H](C#N)C(CC)CC 41049683 167294725 /nfs/dbraw/zinc/29/47/25/167294725.db2.gz ZRPWFHLIJOQHQJ-SECBINFHSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@H](C#N)CN(C)C(CC)CC 45310804 167294733 /nfs/dbraw/zinc/29/47/33/167294733.db2.gz GAJUFVVXUHZYAI-SNVBAGLBSA-N 0 0 197.326 1.608 10 30 ADEERN CCN[C@H](C#N)COCC(C)C 45325843 167294779 /nfs/dbraw/zinc/29/47/79/167294779.db2.gz SEWICOINKDOIBI-SECBINFHSA-N 0 0 170.256 1.161 10 30 ADEERN CCN[C@H](C#N)CN(C)CC(C)(C)C 45317992 167294798 /nfs/dbraw/zinc/29/47/98/167294798.db2.gz XGQXEIGLCRXPKD-SNVBAGLBSA-N 0 0 197.326 1.466 10 30 ADEERN CCN[C@@](C)(C#N)COCC1CC1 45208784 167294810 /nfs/dbraw/zinc/29/48/10/167294810.db2.gz YFQNYFBHCPEXLC-JTQLQIEISA-N 0 0 182.267 1.305 10 30 ADEERN CCN[C@H](C#N)c1cccc(F)c1 20379681 167294897 /nfs/dbraw/zinc/29/48/97/167294897.db2.gz DEPOEHHSBIINHA-SNVBAGLBSA-N 0 0 178.210 2.000 10 30 ADEERN CCN[C@H](C#N)C1CCCC1 50272461 167294905 /nfs/dbraw/zinc/29/49/05/167294905.db2.gz YDXZLKIXZWSMHQ-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN CCN[C@H](C#N)CC(C)C 26515360 167294913 /nfs/dbraw/zinc/29/49/13/167294913.db2.gz YWQDUXUMJVKFQU-QMMMGPOBSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@H](C#N)C(C)(C)C 41051647 167294938 /nfs/dbraw/zinc/29/49/38/167294938.db2.gz VPBTYSBDXBRRGQ-SSDOTTSWSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@H](C#N)CSC(C)C 45366293 167294967 /nfs/dbraw/zinc/29/49/67/167294967.db2.gz LYVHNDCLGZZFRR-MRVPVSSYSA-N 0 0 172.297 1.630 10 30 ADEERN CCN[C@H](C#N)CSCC(C)C 45332588 167295004 /nfs/dbraw/zinc/29/50/04/167295004.db2.gz HXDQAYXSEOWRHX-SECBINFHSA-N 0 0 186.324 1.877 10 30 ADEERN CCN[C@@](C)(C#N)CN(C)CC(C)C 45175755 167295009 /nfs/dbraw/zinc/29/50/09/167295009.db2.gz JOLDNWZSCHVEIR-NSHDSACASA-N 0 0 197.326 1.466 10 30 ADEERN CCN[C@H](C#N)Cn1cnc(C)c1C 51928047 167295101 /nfs/dbraw/zinc/29/51/01/167295101.db2.gz REIKNJIZXBMZJF-SNVBAGLBSA-N 0 0 192.266 1.002 10 30 ADEERN CCN[C@@](C)(C#N)CCOCC(C)C 45208247 167295116 /nfs/dbraw/zinc/29/51/16/167295116.db2.gz NKTSMFAHTULNBP-LLVKDONJSA-N 0 0 198.310 1.941 10 30 ADEERN CCN[C@H](C#N)COC1CCCC1 45326503 167295144 /nfs/dbraw/zinc/29/51/44/167295144.db2.gz ZIQPUQGXJFCKRT-SECBINFHSA-N 0 0 182.267 1.447 10 30 ADEERN CCN[C@@](C)(C#N)COC(C)(C)C 45207665 167295153 /nfs/dbraw/zinc/29/51/53/167295153.db2.gz QFBVEGIIWABYMV-JTQLQIEISA-N 0 0 184.283 1.693 10 30 ADEERN CCN[C@](C)(C#N)CN(C)C(C)C 45175438 167303352 /nfs/dbraw/zinc/30/33/52/167303352.db2.gz CAQRPXFOXUQZJG-SNVBAGLBSA-N 0 0 183.299 1.218 10 30 ADEERN CCN[C@](C)(C#N)CCOCC1CC1 45208828 167303358 /nfs/dbraw/zinc/30/33/58/167303358.db2.gz FYBHBHQGKLAQRD-NSHDSACASA-N 0 0 196.294 1.695 10 30 ADEERN CCN[C@](C)(C#N)CN1CCCCC1 45175461 167303589 /nfs/dbraw/zinc/30/35/89/167303589.db2.gz RVPZPFFOFMPFAY-LLVKDONJSA-N 0 0 195.310 1.364 10 30 ADEERN CCN[C@](C)(C#N)C(C)C 34960621 167303611 /nfs/dbraw/zinc/30/36/11/167303611.db2.gz HVFVJUPEBBNUMI-MRVPVSSYSA-N 0 0 140.230 1.534 10 30 ADEERN CCN[C@](C)(C#N)CSCC 45216770 167303624 /nfs/dbraw/zinc/30/36/24/167303624.db2.gz ULSMCSOFNXUONL-MRVPVSSYSA-N 0 0 172.297 1.631 10 30 ADEERN CCN[C@](C#N)(CC)C(C)C 37755111 167303636 /nfs/dbraw/zinc/30/36/36/167303636.db2.gz IIJQXCHOUVQETH-VIFPVBQESA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@](C)(C#N)COCC1CC1 45208782 167303695 /nfs/dbraw/zinc/30/36/95/167303695.db2.gz YFQNYFBHCPEXLC-SNVBAGLBSA-N 0 0 182.267 1.305 10 30 ADEERN CCN[C@](C)(C#N)CCOCC 45209457 167303723 /nfs/dbraw/zinc/30/37/23/167303723.db2.gz BBLGIFQAAMCRRK-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN CCN[C@](C)(C#N)C1CC1 34939475 167303749 /nfs/dbraw/zinc/30/37/49/167303749.db2.gz FRMPESQYNAVGOQ-MRVPVSSYSA-N 0 0 138.214 1.288 10 30 ADEERN CCN[C@](C)(C#N)Cn1cc(C)cn1 45206956 167303759 /nfs/dbraw/zinc/30/37/59/167303759.db2.gz ISPJCTUYOBLSBN-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN CCN[C@](C)(C#N)CCCOCC 45326747 167303800 /nfs/dbraw/zinc/30/38/00/167303800.db2.gz KNCXNGIWCULRRQ-JTQLQIEISA-N 0 0 184.283 1.695 10 30 ADEERN CCN[C@](C)(C#N)CN(CC)C(C)C 45175897 167303865 /nfs/dbraw/zinc/30/38/65/167303865.db2.gz RTNARUWCQMCOQV-LLVKDONJSA-N 0 0 197.326 1.608 10 30 ADEERN CCN[C@](C)(C#N)CCCOC 45326674 167303932 /nfs/dbraw/zinc/30/39/32/167303932.db2.gz KERRXUIQISESHY-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN CCN[C@](C)(C#N)c1ccccn1 26515927 167304005 /nfs/dbraw/zinc/30/40/05/167304005.db2.gz QKZBFXHXYHFCDC-SNVBAGLBSA-N 0 0 175.235 1.430 10 30 ADEERN CCN[C@](C)(C#N)COCC(C)C 45208222 167304065 /nfs/dbraw/zinc/30/40/65/167304065.db2.gz ZYIOXGXPHSXMDN-SNVBAGLBSA-N 0 0 184.283 1.551 10 30 ADEERN CCN[C@](C)(C#N)CC 26515285 167304108 /nfs/dbraw/zinc/30/41/08/167304108.db2.gz PNPYVKCOPRXZQF-ZETCQYMHSA-N 0 0 126.203 1.288 10 30 ADEERN CCN[C@](C)(C#N)CCOC1CCC1 50521454 167304216 /nfs/dbraw/zinc/30/42/16/167304216.db2.gz GMUNXVIHKNRUEX-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN CCN[C@](C)(C#N)CCSC 45220395 167304280 /nfs/dbraw/zinc/30/42/80/167304280.db2.gz KDSFBHNKANFJKQ-QMMMGPOBSA-N 0 0 172.297 1.631 10 30 ADEERN CCN[C@](C)(C#N)CO[C@H](C)CC 45213917 167304288 /nfs/dbraw/zinc/30/42/88/167304288.db2.gz ZKLZKWYYJFIRHU-NXEZZACHSA-N 0 0 184.283 1.693 10 30 ADEERN CCN[C@](C)(C#N)CCCCOC 45326628 167304325 /nfs/dbraw/zinc/30/43/25/167304325.db2.gz RJWPCIWDDQRATM-JTQLQIEISA-N 0 0 184.283 1.695 10 30 ADEERN CCN[C@](C)(C#N)COC(C)C 45208258 167304332 /nfs/dbraw/zinc/30/43/32/167304332.db2.gz UUEVTHCOBRFCQE-SECBINFHSA-N 0 0 170.256 1.303 10 30 ADEERN CCN[C@](C)(C#N)CCn1cccn1 45206898 167304450 /nfs/dbraw/zinc/30/44/50/167304450.db2.gz MPKZVYKVJXNNJJ-JTQLQIEISA-N 0 0 192.266 1.165 10 30 ADEERN CCN[C@](C)(C#N)COCCC(C)C 45208130 167304573 /nfs/dbraw/zinc/30/45/73/167304573.db2.gz NHAGDZPZVFIKFZ-LLVKDONJSA-N 0 0 198.310 1.941 10 30 ADEERN CCN[C@](C)(C#N)CCOCC(C)C 45208246 167304587 /nfs/dbraw/zinc/30/45/87/167304587.db2.gz NKTSMFAHTULNBP-NSHDSACASA-N 0 0 198.310 1.941 10 30 ADEERN CCN[C@](C)(C#N)CN(C)[C@@H](C)CC 45175779 167304632 /nfs/dbraw/zinc/30/46/32/167304632.db2.gz NUECDOAIGXVNFC-WDEREUQCSA-N 0 0 197.326 1.608 10 30 ADEERN CCN[C@](C)(C#N)CN(CC)CC 45175236 167304665 /nfs/dbraw/zinc/30/46/65/167304665.db2.gz ICVATOZHEIMLMH-SNVBAGLBSA-N 0 0 183.299 1.220 10 30 ADEERN CCN[C@](C)(C#N)CN(CC)C1CC1 45176012 167304746 /nfs/dbraw/zinc/30/47/46/167304746.db2.gz UKWMAJSVXLTBJT-LLVKDONJSA-N 0 0 195.310 1.362 10 30 ADEERN CCN[C@](C)(C#N)c1ccncc1 40177168 167304956 /nfs/dbraw/zinc/30/49/56/167304956.db2.gz YGOSCBQNUAFIJL-SNVBAGLBSA-N 0 0 175.235 1.430 10 30 ADEERN CCN[C@](C)(C#N)COC1CCCC1 45209079 167304973 /nfs/dbraw/zinc/30/49/73/167304973.db2.gz REOFNWKAJAIDAP-LLVKDONJSA-N 0 0 196.294 1.837 10 30 ADEERN CCN[C@](C)(C#N)c1cccnc1 40177166 167305002 /nfs/dbraw/zinc/30/50/02/167305002.db2.gz DKSOVWRJUXUTHO-SNVBAGLBSA-N 0 0 175.235 1.430 10 30 ADEERN CCN[C@](C)(C#N)CN(C)CC1CC1 45176635 167305155 /nfs/dbraw/zinc/30/51/55/167305155.db2.gz KCCXKRWKAHHVNL-LLVKDONJSA-N 0 0 195.310 1.220 10 30 ADEERN CCN[C@](C)(C#N)CN1CCC[C@@H]1C 45174595 167305231 /nfs/dbraw/zinc/30/52/31/167305231.db2.gz DQTYOMOUAHYBPF-WDEREUQCSA-N 0 0 195.310 1.362 10 30 ADEERN CCN[C@]1(C#N)CCc2ccccc21 34939472 167305248 /nfs/dbraw/zinc/30/52/48/167305248.db2.gz UQWBGEOHZNOMIH-LBPRGKRZSA-N 0 0 186.258 1.961 10 30 ADEERN CCN[C@](C)(C#N)COC(C)(C)C 45207664 167305404 /nfs/dbraw/zinc/30/54/04/167305404.db2.gz QFBVEGIIWABYMV-SNVBAGLBSA-N 0 0 184.283 1.693 10 30 ADEERN CCN[C@](C)(C#N)CCOC(C)C 45208282 167305603 /nfs/dbraw/zinc/30/56/03/167305603.db2.gz XUOPCPZHMCRNRR-JTQLQIEISA-N 0 0 184.283 1.693 10 30 ADEERN CCN[C@](C)(C#N)CC(C)C 34939476 167305608 /nfs/dbraw/zinc/30/56/08/167305608.db2.gz LYZXOAHWHQSKBZ-VIFPVBQESA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@]1(C#N)CCCSC1 61590329 167305626 /nfs/dbraw/zinc/30/56/26/167305626.db2.gz DVVJEYFPGIGNRI-QMMMGPOBSA-N 0 0 170.281 1.385 10 30 ADEERN CCN[C@](C)(C#N)[C@@H](C)CC 37745342 167305649 /nfs/dbraw/zinc/30/56/49/167305649.db2.gz XZYDYNBBYIXCFT-DTWKUNHWSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@](C)(C#N)CN(C)CC(C)C 45175752 167305653 /nfs/dbraw/zinc/30/56/53/167305653.db2.gz JOLDNWZSCHVEIR-LLVKDONJSA-N 0 0 197.326 1.466 10 30 ADEERN CCN[C@](C)(C#N)[C@H](C)CC 37745341 167305663 /nfs/dbraw/zinc/30/56/63/167305663.db2.gz XZYDYNBBYIXCFT-RKDXNWHRSA-N 0 0 154.257 1.924 10 30 ADEERN CCN[C@](C)(C#N)CO[C@@H](C)CC 45213920 167305700 /nfs/dbraw/zinc/30/57/00/167305700.db2.gz ZKLZKWYYJFIRHU-VHSXEESVSA-N 0 0 184.283 1.693 10 30 ADEERN CCNc1ccc(OC)cc1C#N 72417455 167309828 /nfs/dbraw/zinc/30/98/28/167309828.db2.gz FCLLSMUGZLKBOX-UHFFFAOYSA-N 0 0 176.219 1.999 10 30 ADEERN CCNc1cccc(N)c1C#N 39135587 167310019 /nfs/dbraw/zinc/31/00/19/167310019.db2.gz XIDLKNXPGSMUDN-UHFFFAOYSA-N 0 0 161.208 1.572 10 30 ADEERN CCNc1cncc(C#N)c1 36458611 167311556 /nfs/dbraw/zinc/31/15/56/167311556.db2.gz HPBASIKREVFIBM-UHFFFAOYSA-N 0 0 147.181 1.385 10 30 ADEERN CCNc1nc2c(cc1C#N)CCC2 44346797 167311903 /nfs/dbraw/zinc/31/19/03/167311903.db2.gz CPUWXOQGJDTGJL-UHFFFAOYSA-N 0 0 187.246 1.874 10 30 ADEERN CCNc1ncc(C#N)cc1F 334810115 167312583 /nfs/dbraw/zinc/31/25/83/167312583.db2.gz DCTYNSBFIJFDMI-UHFFFAOYSA-N 0 0 165.171 1.524 10 30 ADEERN CCNc1ncc(C#N)cc1[N+](=O)[O-] 39956534 167313254 /nfs/dbraw/zinc/31/32/54/167313254.db2.gz BOFBXONECFWEJB-UHFFFAOYSA-N 0 0 192.178 1.293 10 30 ADEERN CCNc1ncc(CC)cc1C#N 54159077 167313400 /nfs/dbraw/zinc/31/34/00/167313400.db2.gz BSMBHGAPNNZDHN-UHFFFAOYSA-N 0 0 175.235 1.947 10 30 ADEERN CCNc1nc2cc(C#N)ccc2[nH]1 82741704 167313919 /nfs/dbraw/zinc/31/39/19/167313919.db2.gz LIVFFCINTJQYSN-UHFFFAOYSA-N 0 0 186.218 1.866 10 30 ADEERN CCNc1ncc(C)cc1C#N 54159004 167314722 /nfs/dbraw/zinc/31/47/22/167314722.db2.gz OKKSVLPPSOSKFS-UHFFFAOYSA-N 0 0 161.208 1.694 10 30 ADEERN 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83304616 167316095 /nfs/dbraw/zinc/31/60/95/167316095.db2.gz VSEUYEAKIAUEHZ-GQCTYLIASA-N 0 0 193.040 1.848 10 30 ADEERN CCNc1snc(N)c1C#N 6667087 167316335 /nfs/dbraw/zinc/31/63/35/167316335.db2.gz BEURHOAFQKHNNQ-UHFFFAOYSA-N 0 0 168.225 1.029 10 30 ADEERN CCO/C=C(/C(C)=O)C(=O)C(C)C 72417031 167316431 /nfs/dbraw/zinc/31/64/31/167316431.db2.gz HMXCGVFUPBWHOO-TWGQIWQCSA-N 0 0 184.235 1.721 10 30 ADEERN CCOC(=N)c1ccc(C#N)cn1 62718744 167317600 /nfs/dbraw/zinc/31/76/00/167317600.db2.gz BWNZQSHQIDVZAT-UHFFFAOYSA-N 0 0 175.191 1.315 10 30 ADEERN CCOC(=O)/C(Cl)=N\C1CC1 101800324 167317742 /nfs/dbraw/zinc/31/77/42/167317742.db2.gz MFEHZTBKRQVZLX-RMKNXTFCSA-N 0 0 175.615 1.349 10 30 ADEERN CCOC(=O)/C=C/C(=O)c1ccco1 32099163 167319143 /nfs/dbraw/zinc/31/91/43/167319143.db2.gz AYGGXIICBGOISY-AATRIKPKSA-N 0 0 194.186 1.582 10 30 ADEERN CCOC(=O)C(O)=C(C)C(=O)CC 103610467 167319440 /nfs/dbraw/zinc/31/94/40/167319440.db2.gz GOEGWZDMDBHYSL-VURMDHGXSA-N 0 0 186.207 1.361 10 30 ADEERN CCOC(=O)/C=C/CS 39603349 167320009 /nfs/dbraw/zinc/32/00/09/167320009.db2.gz KCTUZVOCEAGBBQ-ONEGZZNKSA-N 0 0 146.211 1.036 10 30 ADEERN CCOC(=O)C#CC(C)C 19045936 167320045 /nfs/dbraw/zinc/32/00/45/167320045.db2.gz VYXQGOIIOVRLKW-UHFFFAOYSA-N 0 0 140.182 1.209 10 30 ADEERN CCOC(=O)C(=O)/C=C/c1ccc[nH]1 32099172 167320385 /nfs/dbraw/zinc/32/03/85/167320385.db2.gz LLPXCSLYBOVRRD-AATRIKPKSA-N 0 0 193.202 1.160 10 30 ADEERN CCOC(=O)/C=N\OC1CCCC1 39090175 167321075 /nfs/dbraw/zinc/32/10/75/167321075.db2.gz CDLRDARMEDGQCV-YFHOEESVSA-N 0 0 185.223 1.495 10 30 ADEERN CCOC(=O)/C=C/CCCC=O 3132428 167322018 /nfs/dbraw/zinc/32/20/18/167322018.db2.gz PCWFTLPHDUBEJX-FNORWQNLSA-N 0 0 170.208 1.475 10 30 ADEERN CCOC(=O)C(=O)/C=C/c1ccoc1 32099168 167322038 /nfs/dbraw/zinc/32/20/38/167322038.db2.gz PPPUYPNDVJPGOL-ONEGZZNKSA-N 0 0 194.186 1.425 10 30 ADEERN CCOC(=O)C#Cc1ccccc1F 95629857 167322170 /nfs/dbraw/zinc/32/21/70/167322170.db2.gz DKOTWOAQTFIQGP-UHFFFAOYSA-N 0 0 192.189 1.740 10 30 ADEERN CCOC(=O)C(=O)/C=C/c1ccco1 32099167 167322201 /nfs/dbraw/zinc/32/22/01/167322201.db2.gz MQSIKTJCAWZPRP-AATRIKPKSA-N 0 0 194.186 1.425 10 30 ADEERN CCOC(=O)N=CNc1c[nH]cn1 36459103 167322220 /nfs/dbraw/zinc/32/22/20/167322220.db2.gz LXHJNNVTAZALHT-UHFFFAOYSA-N 0 0 182.183 1.006 10 30 ADEERN CCOC(=O)/C=C\C(=O)c1ccco1 90461176 167322348 /nfs/dbraw/zinc/32/23/48/167322348.db2.gz AYGGXIICBGOISY-WAYWQWQTSA-N 0 0 194.186 1.582 10 30 ADEERN CCOC(=O)C1(C#N)C[C@@H]2CC[C@H]2C1 39112331 167323152 /nfs/dbraw/zinc/32/31/52/167323152.db2.gz WDSGODLRWHDMMD-IUCAKERBSA-N 0 0 193.246 1.879 10 30 ADEERN CCOC(=O)C1(C#N)C[C@H]2CC[C@@H]2C1 39112330 167324141 /nfs/dbraw/zinc/32/41/41/167324141.db2.gz WDSGODLRWHDMMD-RKDXNWHRSA-N 0 0 193.246 1.879 10 30 ADEERN CCOC(=O)C1(C=O)CCCCC1 71614985 167324928 /nfs/dbraw/zinc/32/49/28/167324928.db2.gz BOXSHJOQEQOGML-UHFFFAOYSA-N 0 0 184.235 1.699 10 30 ADEERN CCOC(=O)C=Nc1ccccc1 242495536 167327663 /nfs/dbraw/zinc/32/76/63/167327663.db2.gz GIWMBICOBYIWDN-UHFFFAOYSA-N 0 0 177.203 1.952 10 30 ADEERN CCOC(=O)C1=CCCCCC1=O 62719196 167327836 /nfs/dbraw/zinc/32/78/36/167327836.db2.gz IUESZEIQOYGMML-UHFFFAOYSA-N 0 0 182.219 1.619 10 30 ADEERN CCOC(=O)C1=CCCCC1=O 62718323 167328344 /nfs/dbraw/zinc/32/83/44/167328344.db2.gz ICIWIKLINLQALI-UHFFFAOYSA-N 0 0 168.192 1.229 10 30 ADEERN CCOC(=O)C=C1CC(C#N)C1 90395288 167328600 /nfs/dbraw/zinc/32/86/00/167328600.db2.gz QTGOCOALYVWIMN-UHFFFAOYSA-N 0 0 165.192 1.409 10 30 ADEERN CC#CC[C@@H]1CSCC1=O 134568746 343945876 /nfs/dbraw/zinc/94/58/76/343945876.db2.gz XBXMEVSVUSUEPA-SSDOTTSWSA-N 0 0 154.234 1.332 10 30 ADEERN CCOC(=O)CCN(C)[C@@H](C#N)CC 50067240 167329624 /nfs/dbraw/zinc/32/96/24/167329624.db2.gz LCVJJYXEWPWNFX-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN CCOC(=O)CCN(C)[C@H](C#N)CC 50067239 167329857 /nfs/dbraw/zinc/32/98/57/167329857.db2.gz LCVJJYXEWPWNFX-VIFPVBQESA-N 0 0 198.266 1.174 10 30 ADEERN CCOC(=O)CCN(C)C[C@@H](C)C#N 42455944 167330221 /nfs/dbraw/zinc/33/02/21/167330221.db2.gz HOSQLGPABRJKLB-VIFPVBQESA-N 0 0 198.266 1.031 10 30 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IJBBQOAURDSEAC-DTWKUNHWSA-N 0 0 198.266 1.077 10 30 ADEERN CCOC[C@H](C)N[C@@H](C#N)CC 44723292 167396503 /nfs/dbraw/zinc/39/65/03/167396503.db2.gz VLQWDALBWBQHEO-DTWKUNHWSA-N 0 0 170.256 1.303 10 30 ADEERN CCOC[C@@](C)(C#N)NC1CC1 45209402 167396802 /nfs/dbraw/zinc/39/68/02/167396802.db2.gz OMHHMCNDXHCCKD-SECBINFHSA-N 0 0 168.240 1.057 10 30 ADEERN CCOC[C@@](C)(C#N)NC(C)C 45209395 167396835 /nfs/dbraw/zinc/39/68/35/167396835.db2.gz IAJDEXNMRNVPMJ-SECBINFHSA-N 0 0 170.256 1.303 10 30 ADEERN CCOC[C@H](C)C#N 36677103 167396983 /nfs/dbraw/zinc/39/69/83/167396983.db2.gz WQYNBFXFAIAGOA-ZCFIWIBFSA-N 0 0 113.160 1.183 10 30 ADEERN CCOC[C@@](N)(C#N)c1ccccc1 45209408 167397558 /nfs/dbraw/zinc/39/75/58/167397558.db2.gz LWRHVVRDBPAAKQ-NSHDSACASA-N 0 0 190.246 1.401 10 30 ADEERN CCOC[C@H](C)NC(=O)C(C)(C)C#N 44413849 167397584 /nfs/dbraw/zinc/39/75/84/167397584.db2.gz WGTATDAOHNONOR-QMMMGPOBSA-N 0 0 198.266 1.077 10 30 ADEERN CCOC[C@H](C)N[C@H](C#N)CC 44723289 167397592 /nfs/dbraw/zinc/39/75/92/167397592.db2.gz VLQWDALBWBQHEO-IUCAKERBSA-N 0 0 170.256 1.303 10 30 ADEERN CCOC[C@H](C)NC(=O)[C@H](C#N)CC 44828254 167397981 /nfs/dbraw/zinc/39/79/81/167397981.db2.gz IJBBQOAURDSEAC-IUCAKERBSA-N 0 0 198.266 1.077 10 30 ADEERN CCOP(=O)(OCC)OCC#N 33506780 167398556 /nfs/dbraw/zinc/39/85/56/167398556.db2.gz IGMWDYQIKLLYQH-UHFFFAOYSA-N 0 0 193.139 1.708 10 30 ADEERN CCOCc1ccccc1C#CCO 49620011 167398922 /nfs/dbraw/zinc/39/89/22/167398922.db2.gz QPKPKBNNGYRKNS-UHFFFAOYSA-N 0 0 190.242 1.567 10 30 ADEERN CCOCc1cccc(/C(N)=N/O)c1 19475432 167399143 /nfs/dbraw/zinc/39/91/43/167399143.db2.gz ICZZPGDPXUCXQN-UHFFFAOYSA-N 0 0 194.234 1.318 10 30 ADEERN CCOCc1ccccc1/C(N)=N/O 19470421 167399474 /nfs/dbraw/zinc/39/94/74/167399474.db2.gz RGUPAQDYAOKSCH-UHFFFAOYSA-N 0 0 194.234 1.318 10 30 ADEERN CCOCc1sccc1C#CCO 43682436 167399619 /nfs/dbraw/zinc/39/96/19/167399619.db2.gz HRWNCSZMQBNELT-UHFFFAOYSA-N 0 0 196.271 1.628 10 30 ADEERN CCON=CNc1ccccc1 5859398 167399867 /nfs/dbraw/zinc/39/98/67/167399867.db2.gz LMTFDHWCPOJQGE-UHFFFAOYSA-N 0 0 164.208 1.888 10 30 ADEERN CCO[C@@H]1C=CC[C@@H](C)[C@H]1C=O 256787545 167401331 /nfs/dbraw/zinc/40/13/31/167401331.db2.gz YEBJHLDQFWXVQX-OPRDCNLKSA-N 0 0 168.236 1.803 10 30 ADEERN CCO[C@@H](C)[C@H](C=O)CC 75529655 167401409 /nfs/dbraw/zinc/40/14/09/167401409.db2.gz ZWNKFFSNRPALFJ-YUMQZZPRSA-N 0 0 144.214 1.637 10 30 ADEERN CCO[C@@H](C)[C@@H](C=O)CC 75529659 167401510 /nfs/dbraw/zinc/40/15/10/167401510.db2.gz ZWNKFFSNRPALFJ-JGVFFNPUSA-N 0 0 144.214 1.637 10 30 ADEERN CCO[C@@H]1C=C[C@@H](C)[C@@H](C=O)O1 238300120 167402705 /nfs/dbraw/zinc/40/27/05/167402705.db2.gz FLZMGRDESPZSFB-HLTSFMKQSA-N 0 0 170.208 1.139 10 30 ADEERN CCO[C@@]12C=C[C@H]1C=CC2=O 39089118 167403861 /nfs/dbraw/zinc/40/38/61/167403861.db2.gz HIASIPIFMQUWIR-APPZFPTMSA-N 0 0 150.177 1.087 10 30 ADEERN CCO[C@H](C)[C@@H](C)C=O 75523814 167407298 /nfs/dbraw/zinc/40/72/98/167407298.db2.gz CLWJCZGYNDVUFA-NKWVEPMBSA-N 0 0 130.187 1.246 10 30 ADEERN CCO[C@H](CC=O)C(C)C 5861289 167407492 /nfs/dbraw/zinc/40/74/92/167407492.db2.gz BJRVNLMGJUBQLM-MRVPVSSYSA-N 0 0 144.214 1.637 10 30 ADEERN CCO[C@]12C=C[C@H]1C=CC2=O 39089119 167408791 /nfs/dbraw/zinc/40/87/91/167408791.db2.gz HIASIPIFMQUWIR-VXNVDRBHSA-N 0 0 150.177 1.087 10 30 ADEERN CCO[P@]1(=O)C[C@H]2O[C@@]2(C)C1 22199327 167408906 /nfs/dbraw/zinc/40/89/06/167408906.db2.gz NTLPEHKMUUZLGA-PTZCXBDSSA-N 0 0 176.152 1.472 10 30 ADEERN CCOc1cc(C#N)nc(Cl)n1 299889371 167410796 /nfs/dbraw/zinc/41/07/96/167410796.db2.gz IILVSACJECGDIO-UHFFFAOYSA-N 0 0 183.598 1.400 10 30 ADEERN CCOc1cc(C)nc(C#N)c1 247886517 167411134 /nfs/dbraw/zinc/41/11/34/167411134.db2.gz SYBOOSJFFDVTLW-UHFFFAOYSA-N 0 0 162.192 1.660 10 30 ADEERN CCOc1cc(/C=N\O)ccc1OC 100225317 167411920 /nfs/dbraw/zinc/41/19/20/167411920.db2.gz FVYXOGUMKIMTAT-XFFZJAGNSA-N 0 0 195.218 1.902 10 30 ADEERN CCOc1c(C=O)sc(N)c1C#N 148380410 167412014 /nfs/dbraw/zinc/41/20/14/167412014.db2.gz RBSQDXIVISSZSM-UHFFFAOYSA-N 0 0 196.231 1.413 10 30 ADEERN CCOc1cc(OC)ccc1C#N 11864249 167413787 /nfs/dbraw/zinc/41/37/87/167413787.db2.gz ARCIRLBUCOJLBV-UHFFFAOYSA-N 0 0 177.203 1.966 10 30 ADEERN CCOc1ccc(C)cc1C#CCO 37470814 167418209 /nfs/dbraw/zinc/41/82/09/167418209.db2.gz LOGSXHFVJCSTIE-UHFFFAOYSA-N 0 0 190.242 1.738 10 30 ADEERN CCOc1ccc([C@H](C#N)C=O)cc1 5465969 167419056 /nfs/dbraw/zinc/41/90/56/167419056.db2.gz PJWACEXJBPNSSO-SNVBAGLBSA-N 0 0 189.214 1.891 10 30 ADEERN CCOc1cccc(C#CCO)c1 37470800 167422290 /nfs/dbraw/zinc/42/22/90/167422290.db2.gz FATIVZCVUZIUME-UHFFFAOYSA-N 0 0 176.215 1.429 10 30 ADEERN CCOc1ccccc1[C@H](O)C=O 50161286 167427077 /nfs/dbraw/zinc/42/70/77/167427077.db2.gz SKNGOUFPEAZYJR-SECBINFHSA-N 0 0 180.203 1.318 10 30 ADEERN CCOc1cc[nH]c(=S)c1C#N 44552003 167427168 /nfs/dbraw/zinc/42/71/68/167427168.db2.gz UVKAJILKULXHND-UHFFFAOYSA-N 0 0 180.232 1.641 10 30 ADEERN CCOc1ccnc(C#N)c1C 95751482 167427276 /nfs/dbraw/zinc/42/72/76/167427276.db2.gz NTPCSZQTAPALDJ-UHFFFAOYSA-N 0 0 162.192 1.660 10 30 ADEERN CCOc1ccccc1[C@H](N)C#N 20174728 167428279 /nfs/dbraw/zinc/42/82/79/167428279.db2.gz RUBWUVSKTKXJQW-SECBINFHSA-N 0 0 176.219 1.609 10 30 ADEERN CCOc1nc(C#N)nc2ccccc12 26402468 167429412 /nfs/dbraw/zinc/42/94/12/167429412.db2.gz JKJWLKNFPRLJOQ-UHFFFAOYSA-N 0 0 199.213 1.900 10 30 ADEERN CCOc1nc(C)ncc1C#N 95930010 167429868 /nfs/dbraw/zinc/42/98/68/167429868.db2.gz XZQDAFYKLGHMDN-UHFFFAOYSA-N 0 0 163.180 1.055 10 30 ADEERN CCSC[C@@H](C#N)NC1CC1 45333445 167435687 /nfs/dbraw/zinc/43/56/87/167435687.db2.gz LIBYWQDTHLORBO-MRVPVSSYSA-N 0 0 170.281 1.384 10 30 ADEERN CCSC[C@](C)(C#N)NC1CC1 45216786 167435742 /nfs/dbraw/zinc/43/57/42/167435742.db2.gz KLTAFTQSXQDWMR-VIFPVBQESA-N 0 0 184.308 1.774 10 30 ADEERN CCSCn1cccc(C#N)c1=O 306471127 167436183 /nfs/dbraw/zinc/43/61/83/167436183.db2.gz RIYJVVSSLQZZIF-UHFFFAOYSA-N 0 0 194.259 1.431 10 30 ADEERN CCSC[C@](C)(C#N)NC 45216767 167436475 /nfs/dbraw/zinc/43/64/75/167436475.db2.gz XJXJFGODJYTGQM-ZETCQYMHSA-N 0 0 158.270 1.241 10 30 ADEERN CCSCC[C@](C)(N)C#N 45216816 167436673 /nfs/dbraw/zinc/43/66/73/167436673.db2.gz JZLFXMUSJCHPIM-ZETCQYMHSA-N 0 0 158.270 1.371 10 30 ADEERN CCSc1cc(/C(N)=N/O)ccn1 19870277 167439004 /nfs/dbraw/zinc/43/90/04/167439004.db2.gz DYTAJUBKQJTJPV-UHFFFAOYSA-N 0 0 197.263 1.288 10 30 ADEERN CC[C@@H](C#N)C(=O)N1C[C@H]2CC[C@@H]1C2 44826125 167441412 /nfs/dbraw/zinc/44/14/12/167441412.db2.gz TVXSRAJANYFWKJ-LPEHRKFASA-N 0 0 192.262 1.547 10 30 ADEERN CCSc1ccccc1/C(N)=N/O 20077146 167441539 /nfs/dbraw/zinc/44/15/39/167441539.db2.gz JXBZYMHPKCJYLM-UHFFFAOYSA-N 0 0 196.275 1.893 10 30 ADEERN CC[C@@H](C#N)NC1(CO)CCCCC1 53096776 167441897 /nfs/dbraw/zinc/44/18/97/167441897.db2.gz FJLMQVTVJHAZBN-JTQLQIEISA-N 0 0 196.294 1.573 10 30 ADEERN CC[C@@H](C#N)N[C@@H]1CCC[C@@H]1OC 50372704 167441926 /nfs/dbraw/zinc/44/19/26/167441926.db2.gz KTNSGHDXGSFCFH-AEJSXWLSSA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@@H](C#N)NCc1ccc(C)o1 53037178 167441943 /nfs/dbraw/zinc/44/19/43/167441943.db2.gz YIOIVFGYPKHHSG-VIFPVBQESA-N 0 0 178.235 1.980 10 30 ADEERN CC[C@@H](C#N)NC[C@@H]1CCCOC1 43540634 167441985 /nfs/dbraw/zinc/44/19/85/167441985.db2.gz XESCXUUDQNJITO-UWVGGRQHSA-N 0 0 182.267 1.305 10 30 ADEERN CC[C@@H](C#N)N[C@@H](CO)CC(C)C 43540855 167442146 /nfs/dbraw/zinc/44/21/46/167442146.db2.gz RCPZCOPBEDUEBT-VHSXEESVSA-N 0 0 184.283 1.285 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@@H]1C[C@@H]1C 52290483 167442189 /nfs/dbraw/zinc/44/21/89/167442189.db2.gz YXABFLUJSUFAFK-BIIVOSGPSA-N 0 0 166.224 1.061 10 30 ADEERN CC[C@@H](C#N)NCCc1ccncc1 43540332 167442212 /nfs/dbraw/zinc/44/22/12/167442212.db2.gz DZZTYHHKRJQSNN-NSHDSACASA-N 0 0 189.262 1.516 10 30 ADEERN CC[C@@H](C#N)NCc1ccccn1 43539304 167442285 /nfs/dbraw/zinc/44/22/85/167442285.db2.gz YSQYPCZEUKOONA-VIFPVBQESA-N 0 0 175.235 1.473 10 30 ADEERN CC[C@@H](C#N)NC[C@H]1CCCO1 37940178 167442566 /nfs/dbraw/zinc/44/25/66/167442566.db2.gz LTSFBTLHTILPJC-DTWKUNHWSA-N 0 0 168.240 1.057 10 30 ADEERN CC[C@@H](C#N)NCc1cnc(C)cn1 61320937 167442620 /nfs/dbraw/zinc/44/26/20/167442620.db2.gz YKBSHEKOYHTSQZ-VIFPVBQESA-N 0 0 190.250 1.177 10 30 ADEERN CC[C@@H](C#N)NCCc1ccco1 43540646 167442657 /nfs/dbraw/zinc/44/26/57/167442657.db2.gz OYSLSTPPZMOKCO-VIFPVBQESA-N 0 0 178.235 1.714 10 30 ADEERN CC[C@@H](C#N)N(CCC#N)C1CC1 43542242 167442704 /nfs/dbraw/zinc/44/27/04/167442704.db2.gz GBFLHLMEODJPNG-VIFPVBQESA-N 0 0 177.251 1.667 10 30 ADEERN CC[C@@H](C#N)N(CC)CC#N 45061824 167442737 /nfs/dbraw/zinc/44/27/37/167442737.db2.gz PFPDJAMLIUQVCE-QMMMGPOBSA-N 0 0 151.213 1.134 10 30 ADEERN CC[C@@H](C#N)NCc1ccc(C)nc1 62052974 167442818 /nfs/dbraw/zinc/44/28/18/167442818.db2.gz PPRBSLMQAHSVNM-NSHDSACASA-N 0 0 189.262 1.782 10 30 ADEERN CC[C@@H](C#N)N(CC(=O)OC)C(C)C 50063483 167442859 /nfs/dbraw/zinc/44/28/59/167442859.db2.gz PNEPEECRIFPDEL-VIFPVBQESA-N 0 0 198.266 1.172 10 30 ADEERN CC[C@@H](C#N)NCc1ccc(C#N)cc1 43540392 167443113 /nfs/dbraw/zinc/44/31/13/167443113.db2.gz BXIGCDSPHDIITB-LBPRGKRZSA-N 0 0 199.257 1.950 10 30 ADEERN CC[C@@H](C#N)NCCOCCC(C)C 45106658 167443370 /nfs/dbraw/zinc/44/33/70/167443370.db2.gz BLAYDHOSRISKKA-NSHDSACASA-N 0 0 198.310 1.941 10 30 ADEERN CC[C@@H](C#N)CC(C)=O 33922555 167443502 /nfs/dbraw/zinc/44/35/02/167443502.db2.gz WYQXGJUSBMXNEN-SSDOTTSWSA-N 0 0 125.171 1.515 10 30 ADEERN CC[C@@H](C#N)NCc1csc(C)n1 43540871 167443760 /nfs/dbraw/zinc/44/37/60/167443760.db2.gz NYEHAJOZGCPAFV-QMMMGPOBSA-N 0 0 195.291 1.843 10 30 ADEERN CC[C@@H](C#N)N[C@H](C(=O)OC)C(C)C 43539900 167443892 /nfs/dbraw/zinc/44/38/92/167443892.db2.gz XURQLLLSNGKEIX-IUCAKERBSA-N 0 0 198.266 1.076 10 30 ADEERN CC[C@@H](C#N)N1C(=O)CCCCC1=O 40365907 167443905 /nfs/dbraw/zinc/44/39/05/167443905.db2.gz DADBUEQGKARZEG-QMMMGPOBSA-N 0 0 194.234 1.218 10 30 ADEERN CC[C@@H](C#N)N(C)c1ccncc1N 43543020 167444036 /nfs/dbraw/zinc/44/40/36/167444036.db2.gz MDPKRNVBGMNHOR-QMMMGPOBSA-N 0 0 190.250 1.402 10 30 ADEERN CC[C@@H](C#N)OC[C@H]1CCCO1 43557134 167444714 /nfs/dbraw/zinc/44/47/14/167444714.db2.gz SEKCBQOLUSTHKB-DTWKUNHWSA-N 0 0 169.224 1.484 10 30 ADEERN CC[C@@H](C#N)Oc1ccccc1CO 43543032 167444767 /nfs/dbraw/zinc/44/47/67/167444767.db2.gz CUWIRMKEVJMQNV-JTQLQIEISA-N 0 0 191.230 1.860 10 30 ADEERN CC[C@@H](C#N)Nc1ccc(OC)nc1 43539062 167445014 /nfs/dbraw/zinc/44/50/14/167445014.db2.gz ULZQKUHJBJMUPX-QMMMGPOBSA-N 0 0 191.234 1.804 10 30 ADEERN CC[C@@H](C#N)OC[C@@H]1CCOC1 43557440 167445306 /nfs/dbraw/zinc/44/53/06/167445306.db2.gz CEZQMOLKIOOCCZ-BDAKNGLRSA-N 0 0 169.224 1.342 10 30 ADEERN CC[C@@H](C#N)n1ccc([N+](=O)[O-])n1 43639561 167445894 /nfs/dbraw/zinc/44/58/94/167445894.db2.gz YVKAHEWOARZNTG-LURJTMIESA-N 0 0 180.167 1.266 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)C1CC1 21371779 167445904 /nfs/dbraw/zinc/44/59/04/167445904.db2.gz NSHFYMLQNSXAHE-POYBYMJQSA-N 0 0 139.198 1.307 10 30 ADEERN CC[C@@H](C#N)SCC(=O)OC 43557671 167446092 /nfs/dbraw/zinc/44/60/92/167446092.db2.gz HBVTXXUCDPCAFU-LURJTMIESA-N 0 0 173.237 1.195 10 30 ADEERN CC[C@@H](C(=O)[O-])[N@H+](CCC#N)C(C)C 42529522 167448812 /nfs/dbraw/zinc/44/88/12/167448812.db2.gz WOCONSIYNKOMCM-VIFPVBQESA-N 0 0 198.266 1.474 10 30 ADEERN CC[C@@H](C)/C(C)=N\NC(N)=S 17288420 167449458 /nfs/dbraw/zinc/44/94/58/167449458.db2.gz UNNYJSFTDNGZQP-ZOWGJHEZSA-N 0 0 173.285 1.242 10 30 ADEERN CC[C@@H](C)/N=C1\C=CC(=O)O1 100206602 167449643 /nfs/dbraw/zinc/44/96/43/167449643.db2.gz OHKFAGZPMCHTPO-LPWOPMKCSA-N 0 0 153.181 1.296 10 30 ADEERN CC[C@@H](C)N(CCOC)C(=O)CC#N 42591780 167464603 /nfs/dbraw/zinc/46/46/03/167464603.db2.gz POSBDYVGSZYFOK-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN CC[C@@H](C)N[C@H](C#N)C1CC1 41047461 167475569 /nfs/dbraw/zinc/47/55/69/167475569.db2.gz NKVPRMOUZAKEQF-VXNVDRBHSA-N 0 0 152.241 1.677 10 30 ADEERN CC[C@@H](C)Nc1ncc(N)cc1C#N 37758848 167478937 /nfs/dbraw/zinc/47/89/37/167478937.db2.gz CACCZVJODQYKCO-SSDOTTSWSA-N 0 0 190.250 1.746 10 30 ADEERN CC[C@@H](C)OC(=O)CS 32195472 167479370 /nfs/dbraw/zinc/47/93/70/167479370.db2.gz SHCXYFWPWOFPFI-RXMQYKEDSA-N 0 0 148.227 1.258 10 30 ADEERN CC[C@@H](C)SC[C@@H]1CO1 19870401 167482186 /nfs/dbraw/zinc/48/21/86/167482186.db2.gz LXNOIAKQLQVKEB-RQJHMYQMSA-N 0 0 146.255 1.917 10 30 ADEERN CC[C@@H](C)OCC[C@](C)(N)C#N 45214025 167482295 /nfs/dbraw/zinc/48/22/95/167482295.db2.gz HQECARXDBCFJQW-BDAKNGLRSA-N 0 0 170.256 1.433 10 30 ADEERN CC[C@@H](C)OC[C@H](C#N)NC(C)C 45330841 167482518 /nfs/dbraw/zinc/48/25/18/167482518.db2.gz LILICOCWWOYRSL-ZJUUUORDSA-N 0 0 184.283 1.692 10 30 ADEERN CC[C@@H](C)SCC/C(N)=N/O 19870304 167482698 /nfs/dbraw/zinc/48/26/98/167482698.db2.gz KUZTVWOEEXEYKD-ZCFIWIBFSA-N 0 0 176.285 1.655 10 30 ADEERN CC[C@@H](C)SC[C@H](C#N)NC 45333543 167483176 /nfs/dbraw/zinc/48/31/76/167483176.db2.gz HIMFVYCSMYWNGM-SFYZADRCSA-N 0 0 172.297 1.630 10 30 ADEERN CC[C@@H](C)Oc1ncc(N)cc1C#N 37759393 167483623 /nfs/dbraw/zinc/48/36/23/167483623.db2.gz JQNJMNVWYGVBEO-SSDOTTSWSA-N 0 0 191.234 1.713 10 30 ADEERN CC[C@@H](C)Oc1nccnc1C#N 36458995 167483808 /nfs/dbraw/zinc/48/38/08/167483808.db2.gz MVNGGBAPGCLYDY-SSDOTTSWSA-N 0 0 177.207 1.526 10 30 ADEERN CC[C@@H](C)S(=O)(=O)[C@@H](C#N)CC 43557730 167483833 /nfs/dbraw/zinc/48/38/33/167483833.db2.gz RKHFHRMCEDDVQM-HTQZYQBOSA-N 0 0 189.280 1.502 10 30 ADEERN CC[C@@H](C)[C@H](C#N)NC[C@@H]1CCCO1 41050075 167488060 /nfs/dbraw/zinc/48/80/60/167488060.db2.gz JSSIGGCLXFTMKG-VWYCJHECSA-N 0 0 196.294 1.693 10 30 ADEERN CC[C@@H](C)[C@]1(C#N)CCNC1=O 75547484 167496455 /nfs/dbraw/zinc/49/64/55/167496455.db2.gz QCSJZNVMGJKIJY-VXNVDRBHSA-N 0 0 166.224 1.062 10 30 ADEERN CC[C@@H](CC#N)C(=O)C1CCOCC1 52176003 167498829 /nfs/dbraw/zinc/49/88/29/167498829.db2.gz CFVFQQORNPKGHB-VIFPVBQESA-N 0 0 195.262 1.922 10 30 ADEERN CC[C@@H](CC#N)C(=O)C1CC1 51690966 167500208 /nfs/dbraw/zinc/50/02/08/167500208.db2.gz QQBHHQJNHXZZJE-ZETCQYMHSA-N 0 0 151.209 1.905 10 30 ADEERN CC[C@@H](CC#N)N(CC)CC(=O)OC 50066413 167501336 /nfs/dbraw/zinc/50/13/36/167501336.db2.gz SDHYYJYKCLPWMC-VIFPVBQESA-N 0 0 198.266 1.174 10 30 ADEERN CC[C@@H](CC#N)SCCO 36336118 167501383 /nfs/dbraw/zinc/50/13/83/167501383.db2.gz CUAXPRRFMYVQOZ-ZETCQYMHSA-N 0 0 159.254 1.404 10 30 ADEERN CC[C@@H](CC#N)N1C(=O)C[C@H](C)C1=O 48570600 167501413 /nfs/dbraw/zinc/50/14/13/167501413.db2.gz WQNGGGFMDTVXEF-YUMQZZPRSA-N 0 0 194.234 1.074 10 30 ADEERN CC[C@@H](CC=O)[C@@H](C)C=O 34119562 167506146 /nfs/dbraw/zinc/50/61/46/167506146.db2.gz LUSQYXODNJCILW-YUMQZZPRSA-N 0 0 142.198 1.437 10 30 ADEERN CC[C@@H](NC(=O)CC#N)C(C)C 42593185 167528269 /nfs/dbraw/zinc/52/82/69/167528269.db2.gz TZCBNNWATVIKGF-MRVPVSSYSA-N 0 0 168.240 1.451 10 30 ADEERN CC[C@@H](O)CNc1ccccc1C#N 37688539 167537943 /nfs/dbraw/zinc/53/79/43/167537943.db2.gz UMUZAPXVDHRXKU-SNVBAGLBSA-N 0 0 190.246 1.741 10 30 ADEERN CC[C@@H](O)COc1ccc(C#N)cc1 37688883 167538565 /nfs/dbraw/zinc/53/85/65/167538565.db2.gz NDVIYWPZMVFGFH-SNVBAGLBSA-N 0 0 191.230 1.708 10 30 ADEERN CC[C@@H]1C(=O)CC[C@@H]1C=O 39060818 167541960 /nfs/dbraw/zinc/54/19/60/167541960.db2.gz PSYUXABKANMOAH-RQJHMYQMSA-N 0 0 140.182 1.191 10 30 ADEERN CC[C@@H](SC(C)=O)[C@H](C)C=O 34559726 167542193 /nfs/dbraw/zinc/54/21/93/167542193.db2.gz SHIMCASOQRNQSL-HTRCEHHLSA-N 0 0 174.265 1.880 10 30 ADEERN CC[C@@H]1C(=O)CC[C@H]1C=O 39060796 167543729 /nfs/dbraw/zinc/54/37/29/167543729.db2.gz PSYUXABKANMOAH-BQBZGAKWSA-N 0 0 140.182 1.191 10 30 ADEERN CC[C@@H]1CC(=O)C=CN1C(C)=O 39072106 167545143 /nfs/dbraw/zinc/54/51/43/167545143.db2.gz MLWWESNGAAIEHL-MRVPVSSYSA-N 0 0 167.208 1.100 10 30 ADEERN CC[C@@H]1CCC/C1=N\NC(N)=S 12486546 167547521 /nfs/dbraw/zinc/54/75/21/167547521.db2.gz BGEUEZOJJYQTGR-RSCIBMLMSA-N 0 0 185.296 1.386 10 30 ADEERN CC[C@@H]1CCCN1C(=O)C(C)(C)C#N 44752625 167548896 /nfs/dbraw/zinc/54/88/96/167548896.db2.gz XZBLKZUAMAERHQ-SECBINFHSA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@@H]1OC(C)=CC1=O 39375310 167569713 /nfs/dbraw/zinc/56/97/13/167569713.db2.gz VJMSGSIUSDPZPA-ZETCQYMHSA-N 0 0 126.155 1.268 10 30 ADEERN CC[C@@](C)(C#N)NC[C@H]1CCCO1 37940210 167573214 /nfs/dbraw/zinc/57/32/14/167573214.db2.gz LCUYCHZZLSTYGB-ZJUUUORDSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@](O)(C=O)c1ccccc1 39318600 167579959 /nfs/dbraw/zinc/57/99/59/167579959.db2.gz KLENTYZJTXGAID-SNVBAGLBSA-N 0 0 164.204 1.483 10 30 ADEERN CC[C@@]1(C)C[C@H](C=O)CCO1 75542790 167580288 /nfs/dbraw/zinc/58/02/88/167580288.db2.gz HQYVRJYYUNHKJC-BDAKNGLRSA-N 0 0 156.225 1.781 10 30 ADEERN CC[C@H](/C(N)=N/O)n1nc(C)cc1C 43540667 167584253 /nfs/dbraw/zinc/58/42/53/167584253.db2.gz XTVWPNZJWJIZCU-MRVPVSSYSA-N 0 0 196.254 1.197 10 30 ADEERN CC[C@@]1(C=O)C=CC(=O)CC1 39062178 167584512 /nfs/dbraw/zinc/58/45/12/167584512.db2.gz JMGPUKGNYNDWNY-SECBINFHSA-N 0 0 152.193 1.501 10 30 ADEERN CC[C@@]1(C)OCC[C@H]1C=O 33369651 167585405 /nfs/dbraw/zinc/58/54/05/167585405.db2.gz RVZPJOQQCNTIER-JGVFFNPUSA-N 0 0 142.198 1.391 10 30 ADEERN CC[C@H](C#N)N(C)c1ccncc1N 43543021 167585645 /nfs/dbraw/zinc/58/56/45/167585645.db2.gz MDPKRNVBGMNHOR-MRVPVSSYSA-N 0 0 190.250 1.402 10 30 ADEERN CC[C@H](C#N)CC(=O)N(C)C 76579737 167585688 /nfs/dbraw/zinc/58/56/88/167585688.db2.gz YEPXRTGEVWRWQO-ZETCQYMHSA-N 0 0 154.213 1.014 10 30 ADEERN CC[C@H](C#N)NCC1CCC1 43539779 167585883 /nfs/dbraw/zinc/58/58/83/167585883.db2.gz DMTNGPADNCCFBU-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@H](C#N)C(=O)c1cccnc1 36915899 167586071 /nfs/dbraw/zinc/58/60/71/167586071.db2.gz OZKHVJVDUDINHE-MRVPVSSYSA-N 0 0 174.203 1.814 10 30 ADEERN CC[C@H](C#N)N(CCC#N)C1CC1 43542243 167586231 /nfs/dbraw/zinc/58/62/31/167586231.db2.gz GBFLHLMEODJPNG-SECBINFHSA-N 0 0 177.251 1.667 10 30 ADEERN CC[C@H](C#N)N1C(=O)CCCCC1=O 40365908 167586590 /nfs/dbraw/zinc/58/65/90/167586590.db2.gz DADBUEQGKARZEG-MRVPVSSYSA-N 0 0 194.234 1.218 10 30 ADEERN CC[C@H](C#N)N(CCC#N)C(C)C 44427832 167586676 /nfs/dbraw/zinc/58/66/76/167586676.db2.gz QARRCTIJWVYAIV-SNVBAGLBSA-N 0 0 179.267 1.913 10 30 ADEERN CC[C@H](C#N)NC(=O)[C@H]1C[C@@H]1C 40351693 167586772 /nfs/dbraw/zinc/58/67/72/167586772.db2.gz HPDLSTQWWRTIBV-RNJXMRFFSA-N 0 0 166.224 1.061 10 30 ADEERN CC[C@H](C#N)CC#N 5651115 167586968 /nfs/dbraw/zinc/58/69/68/167586968.db2.gz GDCJAPJJFZWILF-LURJTMIESA-N 0 0 108.144 1.450 10 30 ADEERN CC[C@H](C#N)NCC(F)(F)F 37971129 167587299 /nfs/dbraw/zinc/58/72/99/167587299.db2.gz ZYKNJYVLDSXWNL-RXMQYKEDSA-N 0 0 166.146 1.440 10 30 ADEERN CC[C@H](C#N)C[C@H](C)O 75522665 167587476 /nfs/dbraw/zinc/58/74/76/167587476.db2.gz WNXFYCZSKJUZCG-BQBZGAKWSA-N 0 0 127.187 1.307 10 30 ADEERN CC[C@H](C#N)OCC(C)C 43557109 167588114 /nfs/dbraw/zinc/58/81/14/167588114.db2.gz AMDDGZRFJYMKIR-MRVPVSSYSA-N 0 0 141.214 1.961 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)Cn1ccnc1 43541158 167588127 /nfs/dbraw/zinc/58/81/27/167588127.db2.gz HAQMWNOHWGDELS-VHSXEESVSA-N 0 0 192.266 1.163 10 30 ADEERN CC[C@H](C#N)Sc1nc[nH]n1 43557481 167588184 /nfs/dbraw/zinc/58/81/84/167588184.db2.gz FZRDHIYTTFAMKS-RXMQYKEDSA-N 0 0 168.225 1.199 10 30 ADEERN CC[C@H](C#N)NCc1nc(C)cs1 43540675 167588231 /nfs/dbraw/zinc/58/82/31/167588231.db2.gz IVRFUZUCHNJABV-MRVPVSSYSA-N 0 0 195.291 1.843 10 30 ADEERN CC[C@H](C#N)NC[C@H](C)COC 45695436 167588248 /nfs/dbraw/zinc/58/82/48/167588248.db2.gz YIAWAIIEPFZRRZ-DTWKUNHWSA-N 0 0 170.256 1.161 10 30 ADEERN CC[C@H](C#N)OC[C@H]1CCCO1 43557136 167589403 /nfs/dbraw/zinc/58/94/03/167589403.db2.gz SEKCBQOLUSTHKB-RKDXNWHRSA-N 0 0 169.224 1.484 10 30 ADEERN CC[C@H](C#N)SC 34226565 167589719 /nfs/dbraw/zinc/58/97/19/167589719.db2.gz ZJAKITOEQQTZLI-RXMQYKEDSA-N 0 0 115.201 1.652 10 30 ADEERN CC[C@H](C#N)N[C@H](C(=O)OC)C(C)C 43539901 167589723 /nfs/dbraw/zinc/58/97/23/167589723.db2.gz XURQLLLSNGKEIX-BDAKNGLRSA-N 0 0 198.266 1.076 10 30 ADEERN CC[C@H](C#N)Sc1cnn(C)c1 43557718 167589783 /nfs/dbraw/zinc/58/97/83/167589783.db2.gz VPNVGVMXTAJSGS-SSDOTTSWSA-N 0 0 181.264 1.814 10 30 ADEERN CC[C@H](C#N)OC[C@H]1CCOC1 43557446 167589787 /nfs/dbraw/zinc/58/97/87/167589787.db2.gz CEZQMOLKIOOCCZ-DTWKUNHWSA-N 0 0 169.224 1.342 10 30 ADEERN CC[C@H](C#N)NCc1csc(C)n1 43540872 167589848 /nfs/dbraw/zinc/58/98/48/167589848.db2.gz NYEHAJOZGCPAFV-MRVPVSSYSA-N 0 0 195.291 1.843 10 30 ADEERN CC[C@H](C)/N=C1\C=CC(=O)O1 100206605 167592753 /nfs/dbraw/zinc/59/27/53/167592753.db2.gz OHKFAGZPMCHTPO-OQHQPDIQSA-N 0 0 153.181 1.296 10 30 ADEERN CC[C@H](C)/C(C)=N\NC(N)=S 17288423 167593444 /nfs/dbraw/zinc/59/34/44/167593444.db2.gz UNNYJSFTDNGZQP-ICPXLOEFSA-N 0 0 173.285 1.242 10 30 ADEERN CC[C@H](C)/N=C1/C=CC(=O)O1 39059440 167593598 /nfs/dbraw/zinc/59/35/98/167593598.db2.gz OHKFAGZPMCHTPO-XFIBDXMASA-N 0 0 153.181 1.296 10 30 ADEERN CC[C@H](C)/C(C)=N/NC(N)=S 4769166 167594842 /nfs/dbraw/zinc/59/48/42/167594842.db2.gz UNNYJSFTDNGZQP-XRNQXKHXSA-N 0 0 173.285 1.242 10 30 ADEERN CC[C@H](C)C(=O)N(CCC#N)C1CC1 42548682 167595173 /nfs/dbraw/zinc/59/51/73/167595173.db2.gz PBBWFTGWTHZUJJ-VIFPVBQESA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@H](C)CNc1nccnc1C#N 54473796 167601042 /nfs/dbraw/zinc/60/10/42/167601042.db2.gz ZYWFCBJSIBRSOE-QMMMGPOBSA-N 0 0 190.250 1.806 10 30 ADEERN CC[C@H](C)CN[C@H](C)C#N 54470101 167602742 /nfs/dbraw/zinc/60/27/42/167602742.db2.gz IBTSNEDTOKSIJN-JGVFFNPUSA-N 0 0 140.230 1.534 10 30 ADEERN CC[C@H](C)NC(=O)c1ccc(C#N)o1 306705343 167612119 /nfs/dbraw/zinc/61/21/19/167612119.db2.gz HIUKKHIKPNPKSW-ZETCQYMHSA-N 0 0 192.218 1.680 10 30 ADEERN CC[C@H](C)N[C@](C)(C#N)CCOC 45044097 167618145 /nfs/dbraw/zinc/61/81/45/167618145.db2.gz IBHORCLIWVIWAB-UWVGGRQHSA-N 0 0 184.283 1.693 10 30 ADEERN CC[C@H](C)OC[C@@](C)(C#N)NC1CC1 45213952 167620404 /nfs/dbraw/zinc/62/04/04/167620404.db2.gz DHAWDMHSWXWXJO-GXSJLCMTSA-N 0 0 196.294 1.836 10 30 ADEERN CC[C@H](C)OC[C@H](C#N)NC(C)C 45330844 167620644 /nfs/dbraw/zinc/62/06/44/167620644.db2.gz LILICOCWWOYRSL-UWVGGRQHSA-N 0 0 184.283 1.692 10 30 ADEERN CC[C@H](C)OC[C@@H](C#N)NC(C)C 45330838 167620854 /nfs/dbraw/zinc/62/08/54/167620854.db2.gz LILICOCWWOYRSL-VHSXEESVSA-N 0 0 184.283 1.692 10 30 ADEERN CC[C@H](C)S(=O)(=O)[C@H](C#N)CC 43557728 167622896 /nfs/dbraw/zinc/62/28/96/167622896.db2.gz RKHFHRMCEDDVQM-YUMQZZPRSA-N 0 0 189.280 1.502 10 30 ADEERN CC[C@H](C)SCC=O 43803897 167623212 /nfs/dbraw/zinc/62/32/12/167623212.db2.gz KZVQAIIBTOHZHQ-LURJTMIESA-N 0 0 132.228 1.717 10 30 ADEERN CC[C@H](C)Oc1nccnc1C#N 36458996 167623949 /nfs/dbraw/zinc/62/39/49/167623949.db2.gz MVNGGBAPGCLYDY-ZETCQYMHSA-N 0 0 177.207 1.526 10 30 ADEERN CC[C@H](C)[C@H]1CO1 2507440 167630586 /nfs/dbraw/zinc/63/05/86/167630586.db2.gz OVFUAYYHQWUHCD-NTSWFWBYSA-N 0 0 100.161 1.431 10 30 ADEERN CC[C@H](C)[C@H](O)CC#N 38915849 167630753 /nfs/dbraw/zinc/63/07/53/167630753.db2.gz KHZNYORIBXRLAD-NKWVEPMBSA-N 0 0 127.187 1.307 10 30 ADEERN CC[C@H](C)c1ccc(C#N)c(=O)[nH]1 43404397 167633097 /nfs/dbraw/zinc/63/30/97/167633097.db2.gz PNTHVBXFTHPSDU-ZETCQYMHSA-N 0 0 176.219 1.760 10 30 ADEERN CC[C@H](C)[C@H]1O[C@@]1(C)C=O 39061179 167634394 /nfs/dbraw/zinc/63/43/94/167634394.db2.gz DJLUTOWMEQDUNF-RNJXMRFFSA-N 0 0 142.198 1.389 10 30 ADEERN CC[C@H](C/C(N)=N/O)SC 38063697 167635889 /nfs/dbraw/zinc/63/58/89/167635889.db2.gz QVCLWWSULOHPPF-RXMQYKEDSA-N 0 0 162.258 1.265 10 30 ADEERN CC[C@H](C)c1noc(CC#N)n1 57340938 167636312 /nfs/dbraw/zinc/63/63/12/167636312.db2.gz GMSJHVBXJJUVBQ-LURJTMIESA-N 0 0 165.196 1.649 10 30 ADEERN CC[C@H](CC#N)C(=O)C1CC1 51690967 167637266 /nfs/dbraw/zinc/63/72/66/167637266.db2.gz QQBHHQJNHXZZJE-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN CC[C@H](CC#N)N(C)CCC(=O)OC 50068740 167637712 /nfs/dbraw/zinc/63/77/12/167637712.db2.gz MCKXDFDWKIVPTR-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN CC[C@H](CC#N)n1cncn1 36986750 167638500 /nfs/dbraw/zinc/63/85/00/167638500.db2.gz YBFSHMNAJROGKU-SSDOTTSWSA-N 0 0 150.185 1.143 10 30 ADEERN CC[C@H](CC#N)Sc1n[nH]c(C)n1 41062510 167638597 /nfs/dbraw/zinc/63/85/97/167638597.db2.gz WRWQSVSKBUUSQO-SSDOTTSWSA-N 0 0 196.279 1.898 10 30 ADEERN CC[C@H](CC#N)n1ccc([N+](=O)[O-])n1 43639517 167639187 /nfs/dbraw/zinc/63/91/87/167639187.db2.gz OCHGYBONUVQXTC-SSDOTTSWSA-N 0 0 194.194 1.656 10 30 ADEERN CC[C@H](CC#N)N(CC)CCC#N 42450493 167640422 /nfs/dbraw/zinc/64/04/22/167640422.db2.gz HPLNVJUTJMVYRC-SNVBAGLBSA-N 0 0 179.267 1.914 10 30 ADEERN O=C(CS)N1CC[C@@H]2CCCC[C@H]21 134840327 343950357 /nfs/dbraw/zinc/95/03/57/343950357.db2.gz ZDFUODQPAPVLJS-DTWKUNHWSA-N 0 0 199.319 1.707 10 30 ADEERN CC[C@H](CO)[C@@H](S)C(C)C 256028181 167647284 /nfs/dbraw/zinc/64/72/84/167647284.db2.gz XVJIAUDYSLDICO-SFYZADRCSA-N 0 0 162.298 1.959 10 30 ADEERN CC[C@H](NC(=O)[C@@H](C)C#N)C(C)C 44825108 167659729 /nfs/dbraw/zinc/65/97/29/167659729.db2.gz LMDNIPNNKYLLDQ-IUCAKERBSA-N 0 0 182.267 1.697 10 30 ADEERN CC[C@H](SC(C)=O)[C@H](C)C=O 34559725 167671980 /nfs/dbraw/zinc/67/19/80/167671980.db2.gz SHIMCASOQRNQSL-SVRRBLITSA-N 0 0 174.265 1.880 10 30 ADEERN CC[C@H]1CCCC(N)=C1C(C)=O 39072074 167674521 /nfs/dbraw/zinc/67/45/21/167674521.db2.gz LYAODIKJFWGCOU-QMMMGPOBSA-N 0 0 167.252 1.998 10 30 ADEERN CC[C@H]1CC=CC(O)=C1C(C)=O 36437965 167674715 /nfs/dbraw/zinc/67/47/15/167674715.db2.gz DQECZBXTXWNLQF-WPRPVWTQSA-N 0 0 166.220 1.747 10 30 ADEERN CC[C@H]1CCC(N)=C1C(C)=O 39069913 167675447 /nfs/dbraw/zinc/67/54/47/167675447.db2.gz ACEWJXUQCYOXCQ-ZETCQYMHSA-N 0 0 153.225 1.608 10 30 ADEERN CC[C@H]1CC(=O)C=CN1C(C)=O 39072108 167675600 /nfs/dbraw/zinc/67/56/00/167675600.db2.gz MLWWESNGAAIEHL-QMMMGPOBSA-N 0 0 167.208 1.100 10 30 ADEERN CC[C@H]1CCCN1C(=O)C(C)(C)C#N 44752627 167677279 /nfs/dbraw/zinc/67/72/79/167677279.db2.gz XZBLKZUAMAERHQ-VIFPVBQESA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@H]1CCN1c1ccc(C#N)cn1 336094184 167686701 /nfs/dbraw/zinc/68/67/01/167686701.db2.gz PPKCXGGMIPVJLR-JTQLQIEISA-N 0 0 187.246 1.942 10 30 ADEERN CC[C@H]1COCCN1[C@@H](C)C#N 43522005 167696620 /nfs/dbraw/zinc/69/66/20/167696620.db2.gz PQMIDEVIDFZPRG-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@H]1O[C@H]1CCCC(C)=O 196840977 167699502 /nfs/dbraw/zinc/69/95/02/167699502.db2.gz ZTMRFIKDSHCFSW-BDAKNGLRSA-N 0 0 156.225 1.923 10 30 ADEERN CC[C@](C)(C#N)N1C(=O)C[C@@H](C)C1=O 40366087 167703790 /nfs/dbraw/zinc/70/37/90/167703790.db2.gz BCPCRIJNKYPDDJ-GMSGAONNSA-N 0 0 194.234 1.074 10 30 ADEERN CC[C@](C)(C#N)N1C(=O)CCCC1=O 40366055 167703984 /nfs/dbraw/zinc/70/39/84/167703984.db2.gz BRQZJEBOTGMDRC-SNVBAGLBSA-N 0 0 194.234 1.218 10 30 ADEERN CC[C@](C)(C#N)NC[C@H]1CCCO1 37940211 167704003 /nfs/dbraw/zinc/70/40/03/167704003.db2.gz LCUYCHZZLSTYGB-NXEZZACHSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@](N)(C#N)Cc1ccccc1 34423354 167708454 /nfs/dbraw/zinc/70/84/54/167708454.db2.gz VHFCNFAMWLROGC-LLVKDONJSA-N 0 0 174.247 1.860 10 30 ADEERN CC[C@]1(C)OCC[C@H]1C=O 33369652 167711279 /nfs/dbraw/zinc/71/12/79/167711279.db2.gz RVZPJOQQCNTIER-YUMQZZPRSA-N 0 0 142.198 1.391 10 30 ADEERN CCc1ccc(C#CCCO)cc1 37470703 167732307 /nfs/dbraw/zinc/73/23/07/167732307.db2.gz YBQNBUKTYMWBPQ-UHFFFAOYSA-N 0 0 174.243 1.983 10 30 ADEERN CCc1ccc([C@@H](C#N)NN)cc1 58518814 167740572 /nfs/dbraw/zinc/74/05/72/167740572.db2.gz JWAMOQXEKPHBLS-SNVBAGLBSA-N 0 0 175.235 1.277 10 30 ADEERN CCc1ccc([C@](C)(C#N)NN)cc1 58521003 167743811 /nfs/dbraw/zinc/74/38/11/167743811.db2.gz YOIALQAIWBRLNP-NSHDSACASA-N 0 0 189.262 1.451 10 30 ADEERN CCc1cccc(C#N)c1O 95711262 167747697 /nfs/dbraw/zinc/74/76/97/167747697.db2.gz TUCUNAMDBMNENP-UHFFFAOYSA-N 0 0 147.177 1.826 10 30 ADEERN CCc1cccc(OCC=O)c1 11569710 167751033 /nfs/dbraw/zinc/75/10/33/167751033.db2.gz VABNZQYRGLLZQY-UHFFFAOYSA-N 0 0 164.204 1.827 10 30 ADEERN CCc1ccccc1CC=O 2581172 167752000 /nfs/dbraw/zinc/75/20/00/167752000.db2.gz DGBXRMAMOWRIGV-UHFFFAOYSA-N 0 0 148.205 1.990 10 30 ADEERN CCc1ccccc1OCC=O 11569709 167752495 /nfs/dbraw/zinc/75/24/95/167752495.db2.gz YGZKVSITJMEUOQ-UHFFFAOYSA-N 0 0 164.204 1.827 10 30 ADEERN CCc1ccccc1[C@H](N)C#N 52203980 167756235 /nfs/dbraw/zinc/75/62/35/167756235.db2.gz KILBIRMWLJGPRQ-SNVBAGLBSA-N 0 0 160.220 1.772 10 30 ADEERN CCc1cn2cccc(C#N)c2n1 89201706 167757985 /nfs/dbraw/zinc/75/79/85/167757985.db2.gz QJCLUCOPNLTSHH-UHFFFAOYSA-N 0 0 171.203 1.768 10 30 ADEERN CCc1csc([C@H](C#N)CO)n1 63064367 167760137 /nfs/dbraw/zinc/76/01/37/167760137.db2.gz DVVDKYIHSSNILH-ZCFIWIBFSA-N 0 0 182.248 1.305 10 30 ADEERN CCc1nc(-c2cccc(C#N)c2)n[nH]1 48630683 167760699 /nfs/dbraw/zinc/76/06/99/167760699.db2.gz FKLGYNXCSKTPEL-UHFFFAOYSA-N 0 0 198.229 1.906 10 30 ADEERN CCc1nc(C#N)c(CC)nc1C#N 62719526 167762870 /nfs/dbraw/zinc/76/28/70/167762870.db2.gz RWWKCTLVOPNSDV-UHFFFAOYSA-N 0 0 186.218 1.345 10 30 ADEERN CCc1nc(C)ccc1C#N 39050189 167766036 /nfs/dbraw/zinc/76/60/36/167766036.db2.gz RHPFWXJLVQVIAP-UHFFFAOYSA-N 0 0 146.193 1.824 10 30 ADEERN CCc1nc(N)sc1C#N 77260713 167769850 /nfs/dbraw/zinc/76/98/50/167769850.db2.gz YRHYBAVBHGIIQC-UHFFFAOYSA-N 0 0 153.210 1.159 10 30 ADEERN CCc1nc(Cl)cc(C#N)n1 299805435 167770532 /nfs/dbraw/zinc/77/05/32/167770532.db2.gz OBLKUXONSOLLSX-UHFFFAOYSA-N 0 0 167.599 1.564 10 30 ADEERN CCc1nc(NC)c(C#N)cc1C 50871396 167771502 /nfs/dbraw/zinc/77/15/02/167771502.db2.gz CPQZGHDDIZPQIP-UHFFFAOYSA-N 0 0 175.235 1.866 10 30 ADEERN CCc1ncc(C#N)s1 82688944 167775258 /nfs/dbraw/zinc/77/52/58/167775258.db2.gz UUEHHXMBMHVXHY-UHFFFAOYSA-N 0 0 138.195 1.577 10 30 ADEERN CCc1nc2cccc(C#N)n2n1 82750272 167775664 /nfs/dbraw/zinc/77/56/64/167775664.db2.gz BBRXXTHHSAERLJ-UHFFFAOYSA-N 0 0 172.191 1.163 10 30 ADEERN CCc1nc(CC(C#N)C#N)c[nH]1 39133069 167777181 /nfs/dbraw/zinc/77/71/81/167777181.db2.gz JCMWVXGKHXYKOC-UHFFFAOYSA-N 0 0 174.207 1.178 10 30 ADEERN CCc1ncc(C#N)o1 83267306 167777442 /nfs/dbraw/zinc/77/74/42/167777442.db2.gz GTIMNBOAZGDTNH-UHFFFAOYSA-N 0 0 122.127 1.109 10 30 ADEERN CCc1nn2c(C#N)c(C)nc2s1 62395520 167784055 /nfs/dbraw/zinc/78/40/55/167784055.db2.gz IQHHWPYEKYMENV-UHFFFAOYSA-N 0 0 192.247 1.533 10 30 ADEERN CCc1noc(-c2ccc(C#N)o2)n1 335435930 167785088 /nfs/dbraw/zinc/78/50/88/167785088.db2.gz NWZIBAGOCREVKJ-UHFFFAOYSA-N 0 0 189.174 1.764 10 30 ADEERN CCc1oc(N)c(C#N)c1C 76194104 167791090 /nfs/dbraw/zinc/79/10/90/167791090.db2.gz HFEXNCDRGIMAIF-UHFFFAOYSA-N 0 0 150.181 1.604 10 30 ADEERN CCn1c(C#N)nc2ccccc21 75847133 167794251 /nfs/dbraw/zinc/79/42/51/167794251.db2.gz IOVHJKFVBMBRHM-UHFFFAOYSA-N 0 0 171.203 1.928 10 30 ADEERN CCn1c(/C=N\O)nc2ccccc21 100179123 167795162 /nfs/dbraw/zinc/79/51/62/167795162.db2.gz VKEHIUQPNRBYEL-XFFZJAGNSA-N 0 0 189.218 1.864 10 30 ADEERN CCn1c(CC#N)nc2cnccc21 67172059 167797702 /nfs/dbraw/zinc/79/77/02/167797702.db2.gz VNNMWKWRDVJJII-UHFFFAOYSA-N 0 0 186.218 1.517 10 30 ADEERN CCn1cc(CN(C)[C@H](C)C#N)cn1 50539880 167799705 /nfs/dbraw/zinc/79/97/05/167799705.db2.gz PWVMVJDYLFDJEY-SECBINFHSA-N 0 0 192.266 1.247 10 30 ADEERN CCn1cc(C)c(C)c(C#N)c1=O 49805339 167801268 /nfs/dbraw/zinc/80/12/68/167801268.db2.gz JLWYSDRUWVKUIE-UHFFFAOYSA-N 0 0 176.219 1.357 10 30 ADEERN CCn1cc([C@@H](C)C#N)cn1 44496817 167801947 /nfs/dbraw/zinc/80/19/47/167801947.db2.gz SRRLQEWXZKOWOU-ZETCQYMHSA-N 0 0 149.197 1.530 10 30 ADEERN CCn1ccc(C#N)c1 57340974 167802166 /nfs/dbraw/zinc/80/21/66/167802166.db2.gz JWACULPGAGVTLA-UHFFFAOYSA-N 0 0 120.155 1.380 10 30 ADEERN CCn1ccnc1N(C)C[C@H](C)C#N 50608009 167805701 /nfs/dbraw/zinc/80/57/01/167805701.db2.gz ZTPBPZQQSSCHBR-SECBINFHSA-N 0 0 192.266 1.499 10 30 ADEERN CCn1ccnc1N(C)CCC#N 50607996 167806146 /nfs/dbraw/zinc/80/61/46/167806146.db2.gz RFUIDYHFYXORDG-UHFFFAOYSA-N 0 0 178.239 1.253 10 30 ADEERN CCn1nc(C)cc1C#N 2523118 167808955 /nfs/dbraw/zinc/80/89/55/167808955.db2.gz FPAZEOFRBXEVJQ-UHFFFAOYSA-N 0 0 135.170 1.083 10 30 ADEERN CCn1nnc(C#N)c1-c1ccco1 62297085 167810826 /nfs/dbraw/zinc/81/08/26/167810826.db2.gz BUYKTVBTGRBUBO-UHFFFAOYSA-N 0 0 188.190 1.430 10 30 ADEERN CN(C(=O)C(C)(C)C)C(C)(C)C#N 58520045 167812627 /nfs/dbraw/zinc/81/26/27/167812627.db2.gz PWYQUPATMINZBC-UHFFFAOYSA-N 0 0 182.267 1.793 10 30 ADEERN CN(C(=O)C1CC1)C(C)(C)C#N 58518100 167814084 /nfs/dbraw/zinc/81/40/84/167814084.db2.gz ONISTRDBTUJART-UHFFFAOYSA-N 0 0 166.224 1.157 10 30 ADEERN CN(C(N)=O)c1ccccc1C#N 75565260 167817840 /nfs/dbraw/zinc/81/78/40/167817840.db2.gz LXZCTCJNRWCVEI-UHFFFAOYSA-N 0 0 175.191 1.073 10 30 ADEERN CN(C)/N=C/c1ccccc1[N+](=O)[O-] 38821290 167818535 /nfs/dbraw/zinc/81/85/35/167818535.db2.gz JEPGUTAYZICRPQ-JXMROGBWSA-N 0 0 193.206 1.490 10 30 ADEERN CN(C)/C=N\C(=S)c1ccccc1 4276756 167818617 /nfs/dbraw/zinc/81/86/17/167818617.db2.gz YGFQVWXZMGZRJC-FLIBITNWSA-N 0 0 192.287 1.952 10 30 ADEERN CN(C)/C=C1\Nc2ccccc2C1=O 103428122 167819433 /nfs/dbraw/zinc/81/94/33/167819433.db2.gz JBUIWRKRAAXHNB-YFHOEESVSA-N 0 0 188.230 1.698 10 30 ADEERN CN(C)/N=C/c1ccc(F)cc1 5719526 167819949 /nfs/dbraw/zinc/81/99/49/167819949.db2.gz SGEZSDHAEOPFJW-YRNVUSSQSA-N 0 0 166.199 1.721 10 30 ADEERN CN(C)/N=C1/CCC[C@@H]1C#N 45809690 167820933 /nfs/dbraw/zinc/82/09/33/167820933.db2.gz UGUSGZCLQICLBZ-JAGWFPCYSA-N 0 0 151.213 1.228 10 30 ADEERN CN(C)Cc1ncc(C#N)s1 82417858 167845695 /nfs/dbraw/zinc/84/56/95/167845695.db2.gz DSMWRGDBJXOWMI-UHFFFAOYSA-N 0 0 167.237 1.076 10 30 ADEERN CN(C)Nc1ccccc1C#N 75544973 167847950 /nfs/dbraw/zinc/84/79/50/167847950.db2.gz YRSMYIBVKPLUJZ-UHFFFAOYSA-N 0 0 161.208 1.447 10 30 ADEERN CN(C)Oc1ccc(C#N)cc1 39274134 167847975 /nfs/dbraw/zinc/84/79/75/167847975.db2.gz YQGROTIDGHHSMV-UHFFFAOYSA-N 0 0 162.192 1.414 10 30 ADEERN CN(C)[C@@](C)(C#N)c1ccccc1 58518661 167849099 /nfs/dbraw/zinc/84/90/99/167849099.db2.gz ZKGRQQWELYWEBM-NSHDSACASA-N 0 0 174.247 1.987 10 30 ADEERN CN(C)[C@@](C)(C#N)Cc1cccnc1 41204772 167849314 /nfs/dbraw/zinc/84/93/14/167849314.db2.gz FPTOVBSASTVWOK-LLVKDONJSA-N 0 0 189.262 1.468 10 30 ADEERN CN(C)[C@@](C)(C#N)c1cccnc1 58518805 167849326 /nfs/dbraw/zinc/84/93/26/167849326.db2.gz KBWISNICROPZSB-JTQLQIEISA-N 0 0 175.235 1.382 10 30 ADEERN CN(C)[C@H](C#N)Cc1cccs1 41201482 167849430 /nfs/dbraw/zinc/84/94/30/167849430.db2.gz WZBHEYZJGFFRQH-QMMMGPOBSA-N 0 0 180.276 1.744 10 30 ADEERN CN(C)[C@H](C#N)Cc1ccco1 41167835 167849530 /nfs/dbraw/zinc/84/95/30/167849530.db2.gz SUPGEUZVMJIARF-QMMMGPOBSA-N 0 0 164.208 1.276 10 30 ADEERN CN(C)[C@H](C#N)Cc1ccccc1F 41205854 167849774 /nfs/dbraw/zinc/84/97/74/167849774.db2.gz ZAYWHKKDESPGQS-JTQLQIEISA-N 0 0 192.237 1.822 10 30 ADEERN CN(C)[C@H](C#N)c1ccc(F)cc1 19934219 167850731 /nfs/dbraw/zinc/85/07/31/167850731.db2.gz SQRIKHWBBGVCBV-SNVBAGLBSA-N 0 0 178.210 1.952 10 30 ADEERN 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0 0 115.201 1.509 10 30 ADEERN CSCCn1cc(C#N)cn1 307318534 168303551 /nfs/dbraw/zinc/30/35/51/168303551.db2.gz QOEKDJNVVIPTDV-UHFFFAOYSA-N 0 0 167.237 1.118 10 30 ADEERN CSC[C@](C)(Cl)C=O 75539861 168303803 /nfs/dbraw/zinc/30/38/03/168303803.db2.gz BEWNYUPNOCQNSF-RXMQYKEDSA-N 0 0 152.646 1.546 10 30 ADEERN CSCc1ccc(C#CCO)cc1 49623659 168303815 /nfs/dbraw/zinc/30/38/15/168303815.db2.gz RAUXYPHONAQLND-UHFFFAOYSA-N 0 0 192.283 1.893 10 30 ADEERN CSCc1nc(C#N)cs1 335203438 168303890 /nfs/dbraw/zinc/30/38/90/168303890.db2.gz OMKWVPPVRYKNHO-UHFFFAOYSA-N 0 0 170.262 1.878 10 30 ADEERN CSCc1ccccc1/C(N)=N/O 38063695 168303953 /nfs/dbraw/zinc/30/39/53/168303953.db2.gz MNWPAIIXGZHNIT-UHFFFAOYSA-N 0 0 196.275 1.644 10 30 ADEERN CSCc1ccc(/C(N)=N/O)cc1 38063691 168304277 /nfs/dbraw/zinc/30/42/77/168304277.db2.gz IIXYGWDEROHXDR-UHFFFAOYSA-N 0 0 196.275 1.644 10 30 ADEERN CSCc1cccc(C#CCO)c1 49623665 168304336 /nfs/dbraw/zinc/30/43/36/168304336.db2.gz CQZBVAODSPNQPC-UHFFFAOYSA-N 0 0 192.283 1.893 10 30 ADEERN CSC[C@H](C#N)NC(C)C 45366472 168304592 /nfs/dbraw/zinc/30/45/92/168304592.db2.gz SLCCBQTVEBCBLK-ZETCQYMHSA-N 0 0 158.270 1.240 10 30 ADEERN CSC[C@@](N)(C#N)c1ccccc1 45220348 168304618 /nfs/dbraw/zinc/30/46/18/168304618.db2.gz PGRRGTNXOMVOMO-JTQLQIEISA-N 0 0 192.287 1.727 10 30 ADEERN CSCc1cc(C#N)no1 39112931 168304701 /nfs/dbraw/zinc/30/47/01/168304701.db2.gz JHVFPXYZBOIZGI-UHFFFAOYSA-N 0 0 154.194 1.409 10 30 ADEERN CSC[C@](N)(C#N)c1ccccc1 45220351 168304876 /nfs/dbraw/zinc/30/48/76/168304876.db2.gz PGRRGTNXOMVOMO-SNVBAGLBSA-N 0 0 192.287 1.727 10 30 ADEERN CSCc1ccccc1C#CCO 49623657 168304939 /nfs/dbraw/zinc/30/49/39/168304939.db2.gz DZTVLCZNKZABHM-UHFFFAOYSA-N 0 0 192.283 1.893 10 30 ADEERN CSC[C@H](C)C#N 38063635 168305064 /nfs/dbraw/zinc/30/50/64/168305064.db2.gz DJQQHMJFVKWUCB-RXMQYKEDSA-N 0 0 115.201 1.509 10 30 ADEERN CSCc1cccc(/C(N)=N/O)c1 38063693 168305128 /nfs/dbraw/zinc/30/51/28/168305128.db2.gz DUJOMANQAYQOFU-UHFFFAOYSA-N 0 0 196.275 1.644 10 30 ADEERN CSCc1cc(C#CCO)cs1 43699730 168305205 /nfs/dbraw/zinc/30/52/05/168305205.db2.gz OWPMUPCOCWCLIX-UHFFFAOYSA-N 0 0 198.312 1.955 10 30 ADEERN CSC[C@@](C)(Cl)C=O 75539858 168305235 /nfs/dbraw/zinc/30/52/35/168305235.db2.gz BEWNYUPNOCQNSF-YFKPBYRVSA-N 0 0 152.646 1.546 10 30 ADEERN CSC[C@H](C)C=O 6020910 168305281 /nfs/dbraw/zinc/30/52/81/168305281.db2.gz ZLAAGMOVQTVYQV-RXMQYKEDSA-N 0 0 118.201 1.184 10 30 ADEERN CSCc1ccc(C#CCO)s1 43683399 168305305 /nfs/dbraw/zinc/30/53/05/168305305.db2.gz PFIDPTAGBUPLGF-UHFFFAOYSA-N 0 0 198.312 1.955 10 30 ADEERN CSCc1ncc(C#N)s1 82416397 168305454 /nfs/dbraw/zinc/30/54/54/168305454.db2.gz XODGBRLWIMRMEJ-UHFFFAOYSA-N 0 0 170.262 1.878 10 30 ADEERN CS[C@@H](C=O)C(C)(C)C 75537844 168305588 /nfs/dbraw/zinc/30/55/88/168305588.db2.gz FEGLWIKCCQIULN-LURJTMIESA-N 0 0 146.255 1.963 10 30 ADEERN CSCc1sccc1C#CCO 43683402 168305834 /nfs/dbraw/zinc/30/58/34/168305834.db2.gz AWJCFUYUJPLIKS-UHFFFAOYSA-N 0 0 198.312 1.955 10 30 ADEERN CC1(Nc2nnccc2C#N)CCC1 135573047 343965450 /nfs/dbraw/zinc/96/54/50/343965450.db2.gz NXXJLEVCIGHGAN-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN CS[C@@H](C)C(=O)/C=C/N(C)C 3125933 168306401 /nfs/dbraw/zinc/30/64/01/168306401.db2.gz HILLWQQEHFDRAC-XPPMVYLVSA-N 0 0 173.281 1.382 10 30 ADEERN CS[C@@H](C=O)C(C)C 75516857 168306427 /nfs/dbraw/zinc/30/64/27/168306427.db2.gz NYYIRNKGNOCURL-LURJTMIESA-N 0 0 132.228 1.573 10 30 ADEERN CSCn1ccnc1C#N 307199834 168306709 /nfs/dbraw/zinc/30/67/09/168306709.db2.gz BPRAYTOUABXEIS-UHFFFAOYSA-N 0 0 153.210 1.075 10 30 ADEERN CS[C@@H](C)CC#N 38063678 168306715 /nfs/dbraw/zinc/30/67/15/168306715.db2.gz NHLGQHXSELBWMO-YFKPBYRVSA-N 0 0 115.201 1.652 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1cnccc1C 135559862 343965451 /nfs/dbraw/zinc/96/54/51/343965451.db2.gz NZXWFCAZNDZJJV-MWLCHTKSSA-N 0 0 190.246 1.973 10 30 ADEERN CS[C@H](C)C(=O)/C=C/N(C)C 3125935 168307280 /nfs/dbraw/zinc/30/72/80/168307280.db2.gz HILLWQQEHFDRAC-WEWAHIQMSA-N 0 0 173.281 1.382 10 30 ADEERN CS[C@H](C=O)C(C)C 75516854 168307536 /nfs/dbraw/zinc/30/75/36/168307536.db2.gz NYYIRNKGNOCURL-ZCFIWIBFSA-N 0 0 132.228 1.573 10 30 ADEERN CS[C@H](C=O)C(C)(C)C 75537843 168307916 /nfs/dbraw/zinc/30/79/16/168307916.db2.gz FEGLWIKCCQIULN-ZCFIWIBFSA-N 0 0 146.255 1.963 10 30 ADEERN CS[C@H](C)CC#N 38063679 168308207 /nfs/dbraw/zinc/30/82/07/168308207.db2.gz NHLGQHXSELBWMO-RXMQYKEDSA-N 0 0 115.201 1.652 10 30 ADEERN CSc1c(C)[nH]c(=O)c(C#N)c1C 75596802 168308941 /nfs/dbraw/zinc/30/89/41/168308941.db2.gz JQRFFZXODBGXIM-UHFFFAOYSA-N 0 0 194.259 1.585 10 30 ADEERN CSc1cc(C#N)ccc1O 95712440 168309002 /nfs/dbraw/zinc/30/90/02/168309002.db2.gz KIJMCKPEHMCWIV-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1cc(C)n(C)c(=O)c1C#N 75596801 168309050 /nfs/dbraw/zinc/30/90/50/168309050.db2.gz FMYBZYSEAPLOBW-UHFFFAOYSA-N 0 0 194.259 1.287 10 30 ADEERN CSc1c(O)cccc1C#N 95724474 168309081 /nfs/dbraw/zinc/30/90/81/168309081.db2.gz HWKFCKAXGUSFOI-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1cc(C)ccc1/C(N)=N/O 51595904 168309187 /nfs/dbraw/zinc/30/91/87/168309187.db2.gz SWMALBHMQLJMEL-UHFFFAOYSA-N 0 0 196.275 1.811 10 30 ADEERN CSc1cc(O)ccc1C#N 95724874 168309493 /nfs/dbraw/zinc/30/94/93/168309493.db2.gz RNNLNYGJQTYNRJ-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1[nH]c(N)c(C#N)c1C#N 75568422 168309543 /nfs/dbraw/zinc/30/95/43/168309543.db2.gz KDDYZJREIGKPTO-UHFFFAOYSA-N 0 0 178.220 1.062 10 30 ADEERN CSc1cc(O)cc(C#N)c1 95722718 168309710 /nfs/dbraw/zinc/30/97/10/168309710.db2.gz BAPKBRGCHGWQJR-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1c(C#N)c(C#N)c(N)n1C 6219211 168310128 /nfs/dbraw/zinc/31/01/28/168310128.db2.gz NIOFFLVHZSYGJK-UHFFFAOYSA-N 0 0 192.247 1.073 10 30 ADEERN CSc1ccc(C/C(N)=N/O)cc1 2547463 168310326 /nfs/dbraw/zinc/31/03/26/168310326.db2.gz WMAKJKXCYJKJDI-UHFFFAOYSA-N 0 0 196.275 1.697 10 30 ADEERN CSc1ccc(C#N)o1 75526909 168310520 /nfs/dbraw/zinc/31/05/20/168310520.db2.gz MGCNHUCBORDYBD-UHFFFAOYSA-N 0 0 139.179 1.873 10 30 ADEERN CSc1ccc(O)cc1C#N 95720961 168310991 /nfs/dbraw/zinc/31/09/91/168310991.db2.gz VTHFZOSNFXYFTB-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1ccc(C#N)cc1O 95720349 168310996 /nfs/dbraw/zinc/31/09/96/168310996.db2.gz XBHWYNMAPVKTMT-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1ccc([C@@H](N)C#N)cc1 21949196 168311201 /nfs/dbraw/zinc/31/12/01/168311201.db2.gz WNHXNFIBDQKMAC-VIFPVBQESA-N 0 0 178.260 1.932 10 30 ADEERN CSc1ccc(C#CC=O)cc1 75420860 168311313 /nfs/dbraw/zinc/31/13/13/168311313.db2.gz JQDXUGXVIGYRTM-UHFFFAOYSA-N 0 0 176.240 1.959 10 30 ADEERN CSc1ccc(O)c(C#N)c1 147518507 168311369 /nfs/dbraw/zinc/31/13/69/168311369.db2.gz DOJOAMVAOBHGJK-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1ccc([C@H](N)C#N)cc1 21949198 168311485 /nfs/dbraw/zinc/31/14/85/168311485.db2.gz WNHXNFIBDQKMAC-SECBINFHSA-N 0 0 178.260 1.932 10 30 ADEERN CSc1cccc(C#N)c1O 95720086 168311846 /nfs/dbraw/zinc/31/18/46/168311846.db2.gz SDYUWUTYPFGNTK-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1ccncc1C#N 39050406 168312211 /nfs/dbraw/zinc/31/22/11/168312211.db2.gz CDIHXYLDSKXXBJ-UHFFFAOYSA-N 0 0 150.206 1.675 10 30 ADEERN CSc1cccc(O)c1C#N 95721991 168312253 /nfs/dbraw/zinc/31/22/53/168312253.db2.gz SVZSYGSJWVLYIZ-UHFFFAOYSA-N 0 0 165.217 1.986 10 30 ADEERN CSc1cccc(N)c1C#N 75546259 168312684 /nfs/dbraw/zinc/31/26/84/168312684.db2.gz RZMZBLMYASOCDB-UHFFFAOYSA-N 0 0 164.233 1.862 10 30 ADEERN CSc1ccccc1/C(N)=N/O 38063683 168312843 /nfs/dbraw/zinc/31/28/43/168312843.db2.gz ZFUIAXUGWVYALK-UHFFFAOYSA-N 0 0 182.248 1.503 10 30 ADEERN CSc1nc(N)sc1C#N 39270894 168313466 /nfs/dbraw/zinc/31/34/66/168313466.db2.gz UFDLLSUMTMUBGB-UHFFFAOYSA-N 0 0 171.250 1.319 10 30 ADEERN CSc1cncc(C#N)n1 44548365 168314189 /nfs/dbraw/zinc/31/41/89/168314189.db2.gz KKPSFAMXLYMLFH-UHFFFAOYSA-N 0 0 151.194 1.070 10 30 ADEERN CSc1nc(C#N)sc1C(C)=O 82384336 168314207 /nfs/dbraw/zinc/31/42/07/168314207.db2.gz MXHCBCYJMJBKQY-UHFFFAOYSA-N 0 0 198.272 1.939 10 30 ADEERN CSc1nc(C)c(CO)cc1C#N 75596786 168314297 /nfs/dbraw/zinc/31/42/97/168314297.db2.gz YJQSFGFRNDUHNF-UHFFFAOYSA-N 0 0 194.259 1.476 10 30 ADEERN CSc1nc(/C=N/O)ccc1C#N 123632 168314456 /nfs/dbraw/zinc/31/44/56/168314456.db2.gz GMPGRLCDLUWJOD-BJMVGYQFSA-N 0 0 193.231 1.483 10 30 ADEERN CSc1nc(C)cc(OCC#N)n1 2275195 168314685 /nfs/dbraw/zinc/31/46/85/168314685.db2.gz CZAUCZWWLMACQR-UHFFFAOYSA-N 0 0 195.247 1.409 10 30 ADEERN CSc1nc(C)ccc1/C(N)=N/O 43401045 168315157 /nfs/dbraw/zinc/31/51/57/168315157.db2.gz SMAJVFREVHQZNJ-UHFFFAOYSA-N 0 0 197.263 1.206 10 30 ADEERN CSc1ncc(C)cc1C#N 120364 168315731 /nfs/dbraw/zinc/31/57/31/168315731.db2.gz VMASOKAQASOZFQ-UHFFFAOYSA-N 0 0 164.233 1.984 10 30 ADEERN CSc1ncc(N)cc1C#N 38063461 168315825 /nfs/dbraw/zinc/31/58/25/168315825.db2.gz BNVICAYBBFAXPB-UHFFFAOYSA-N 0 0 165.221 1.257 10 30 ADEERN CSc1nn2ccccc2c1C#N 39647975 168316410 /nfs/dbraw/zinc/31/64/10/168316410.db2.gz MIGQLPARWDRCNG-UHFFFAOYSA-N 0 0 189.243 1.928 10 30 ADEERN CSc1nnc(C#N)n1C1CC1 75847208 168316468 /nfs/dbraw/zinc/31/64/68/168316468.db2.gz IZDAKFLZOSDBJD-UHFFFAOYSA-N 0 0 180.236 1.207 10 30 ADEERN CSc1nc2ccccn2c1C#N 34260728 168316595 /nfs/dbraw/zinc/31/65/95/168316595.db2.gz OAZXZBGOIHHOMJ-UHFFFAOYSA-N 0 0 189.243 1.928 10 30 ADEERN CSc1nc2sccn2c1C#N 75422689 168316880 /nfs/dbraw/zinc/31/68/80/168316880.db2.gz GJBXMECEZYMCNS-UHFFFAOYSA-N 0 0 195.272 1.989 10 30 ADEERN CSc1scnc1C#N 39134698 168317186 /nfs/dbraw/zinc/31/71/86/168317186.db2.gz BHYWASLLPBOBOS-UHFFFAOYSA-N 0 0 156.235 1.737 10 30 ADEERN C[C@@H](C#N)C(=O)NCC1CCCCC1 44822526 168317335 /nfs/dbraw/zinc/31/73/35/168317335.db2.gz PLFQHEPNGFPKKN-VIFPVBQESA-N 0 0 194.278 1.843 10 30 ADEERN C[C@@H](/C=N\O)NC(=O)OC(C)(C)C 39091118 168317385 /nfs/dbraw/zinc/31/73/85/168317385.db2.gz OVSNOLQVEQIMTO-OHGWLYEESA-N 0 0 188.227 1.360 10 30 ADEERN C[C@@H](C#N)C(=O)N(C)Cc1ccc[nH]1 335721330 168317464 /nfs/dbraw/zinc/31/74/64/168317464.db2.gz HUBAKATUWYJZAQ-QMMMGPOBSA-N 0 0 191.234 1.133 10 30 ADEERN C[C@@H](C#N)C(=O)N1CCC[C@H](C)[C@@H]1C 50566164 168317548 /nfs/dbraw/zinc/31/75/48/168317548.db2.gz SMOMMEAANRKUHW-GUBZILKMSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H](C#N)C(=O)NCCC1CCCC1 44823813 168317650 /nfs/dbraw/zinc/31/76/50/168317650.db2.gz VIIDFJZAPIAHNG-VIFPVBQESA-N 0 0 194.278 1.843 10 30 ADEERN C[C@@H](C#N)C(=O)N(CCC#N)C1CC1 44826621 168317653 /nfs/dbraw/zinc/31/76/53/168317653.db2.gz RRQLVEPDKGBNEX-QMMMGPOBSA-N 0 0 191.234 1.051 10 30 ADEERN C[C@@H](C#N)C(=O)N1CC[C@@H](C)C[C@@H]1C 51733874 168317707 /nfs/dbraw/zinc/31/77/07/168317707.db2.gz WSLIMBMNNTXCDM-UTLUCORTSA-N 0 0 194.278 1.793 10 30 ADEERN CSc1sc(C#N)c(N)c1C#N 4299061 168317838 /nfs/dbraw/zinc/31/78/38/168317838.db2.gz XKPNQVGLLYSYFF-UHFFFAOYSA-N 0 0 195.272 1.796 10 30 ADEERN C[C@@H](C#N)C(=O)N1CCC[C@@H](C)[C@@H]1C 50566163 168317898 /nfs/dbraw/zinc/31/78/98/168317898.db2.gz SMOMMEAANRKUHW-UTLUCORTSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H](C#N)C(=O)N1C[C@H]2CC[C@@H]1C2 44826133 168318034 /nfs/dbraw/zinc/31/80/34/168318034.db2.gz FQJAPXRMOOSDFO-XHNCKOQMSA-N 0 0 178.235 1.157 10 30 ADEERN CSc1ocnc1C#N 75527447 168318158 /nfs/dbraw/zinc/31/81/58/168318158.db2.gz RSICKTMTUOFCEP-UHFFFAOYSA-N 0 0 140.167 1.268 10 30 ADEERN CSc1sc(C#N)c(N)c1N 75576974 168318256 /nfs/dbraw/zinc/31/82/56/168318256.db2.gz OCYCZEISIYOQBV-UHFFFAOYSA-N 0 0 185.277 1.506 10 30 ADEERN C[C@@H](C#N)C(=O)N(C)c1ccccn1 44813166 168318271 /nfs/dbraw/zinc/31/82/71/168318271.db2.gz RLCZZRGSKMCGER-QMMMGPOBSA-N 0 0 189.218 1.204 10 30 ADEERN CC1(Nc2ncc(N)cc2C#N)CC1 135571560 343965460 /nfs/dbraw/zinc/96/54/60/343965460.db2.gz NQHWTOVJOIJVBX-UHFFFAOYSA-N 0 0 188.234 1.500 10 30 ADEERN CSc1sc(C(N)=O)cc1C#N 125521 168318384 /nfs/dbraw/zinc/31/83/84/168318384.db2.gz NLPKVFIACLGCSB-UHFFFAOYSA-N 0 0 198.272 1.441 10 30 ADEERN C[C@@H](C#N)C(=O)N(C)CC1CC1 44823912 168318416 /nfs/dbraw/zinc/31/84/16/168318416.db2.gz OGFFPIFIVJHDEJ-ZETCQYMHSA-N 0 0 166.224 1.014 10 30 ADEERN C[C@@H](C#N)C(=O)NCC1(C)CCC1 226822388 168318488 /nfs/dbraw/zinc/31/84/88/168318488.db2.gz JQIRXWFUGMJRMF-QMMMGPOBSA-N 0 0 180.251 1.452 10 30 ADEERN C[C@@H](C#N)C(=O)N1CCCSCC1 44824343 168318607 /nfs/dbraw/zinc/31/86/07/168318607.db2.gz CJLVTXCOLPELEP-QMMMGPOBSA-N 0 0 198.291 1.112 10 30 ADEERN C[C@@H](C#N)C(=O)N1[C@@H](C)CCC[C@@H]1C 44812162 168318610 /nfs/dbraw/zinc/31/86/10/168318610.db2.gz CCFDTQNPSGICNW-GUBZILKMSA-N 0 0 194.278 1.936 10 30 ADEERN C[C@@H](C#N)CNCC(F)(F)F 36667601 168318967 /nfs/dbraw/zinc/31/89/67/168318967.db2.gz ICQVURMNEYYLKD-YFKPBYRVSA-N 0 0 166.146 1.298 10 30 ADEERN C[C@@H](C#N)CCC(=O)N(C)C 76579753 168318983 /nfs/dbraw/zinc/31/89/83/168318983.db2.gz DOLLFMCRGNZEBP-SSDOTTSWSA-N 0 0 154.213 1.014 10 30 ADEERN C[C@@H](C#N)CC(=O)c1ccccn1 33426678 168318998 /nfs/dbraw/zinc/31/89/98/168318998.db2.gz OFHUOZVOEVBRKK-MRVPVSSYSA-N 0 0 174.203 1.814 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@@H](C)c1ccco1 44822969 168319009 /nfs/dbraw/zinc/31/90/09/168319009.db2.gz AOHKAUJMHLAXMM-YUMQZZPRSA-N 0 0 192.218 1.616 10 30 ADEERN C[C@@H](C#N)CN1CCOCC1(C)C 42462057 168319018 /nfs/dbraw/zinc/31/90/18/168319018.db2.gz VFNFMAFHXJARSC-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN C[C@@H](C#N)CC(=O)C1CC1 51690964 168319048 /nfs/dbraw/zinc/31/90/48/168319048.db2.gz PWEMVGPAVJIHBK-ZCFIWIBFSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H](C#N)CN1CCCCCCC1=O 36677059 168319103 /nfs/dbraw/zinc/31/91/03/168319103.db2.gz MPJLLMICARWVEZ-JTQLQIEISA-N 0 0 194.278 1.939 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@H](C)c1ccco1 44822971 168319179 /nfs/dbraw/zinc/31/91/79/168319179.db2.gz AOHKAUJMHLAXMM-JGVFFNPUSA-N 0 0 192.218 1.616 10 30 ADEERN C[C@@H](C#N)CN(C)c1cccc(N)c1 42455115 168319201 /nfs/dbraw/zinc/31/92/01/168319201.db2.gz NTQBRXWOYUVENE-VIFPVBQESA-N 0 0 189.262 1.865 10 30 ADEERN C[C@@H](C#N)CN(C)C[C@@H](C)C#N 42455303 168319294 /nfs/dbraw/zinc/31/92/94/168319294.db2.gz DVVAFDICTCISRH-IUCAKERBSA-N 0 0 165.240 1.238 10 30 ADEERN C[C@@H](C#N)CN(C)CC(=O)C(C)(C)C 50144574 168319340 /nfs/dbraw/zinc/31/93/40/168319340.db2.gz HCELFWXHNNCBFA-VIFPVBQESA-N 0 0 196.294 1.693 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccc(C=O)o1 50544299 168319456 /nfs/dbraw/zinc/31/94/56/168319456.db2.gz MCNNBMRBMLMZQW-QMMMGPOBSA-N 0 0 192.218 1.688 10 30 ADEERN C[C@@H](C#N)CN(C)[C@@H]1CCCC1=O 50144304 168319486 /nfs/dbraw/zinc/31/94/86/168319486.db2.gz YSGMHEILQGODLG-DTWKUNHWSA-N 0 0 180.251 1.199 10 30 ADEERN C[C@@H](C#N)CN1C(=O)CCCCC1=O 35328093 168319521 /nfs/dbraw/zinc/31/95/21/168319521.db2.gz GKMRKOMELNPKAZ-QMMMGPOBSA-N 0 0 194.234 1.075 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccncc1N 42455101 168319586 /nfs/dbraw/zinc/31/95/86/168319586.db2.gz QYLIEDWVACEOAY-QMMMGPOBSA-N 0 0 190.250 1.260 10 30 ADEERN C[C@@H](C#N)C1(O)CCCCC1 75540298 168319621 /nfs/dbraw/zinc/31/96/21/168319621.db2.gz DUODJECUNIYWQA-QMMMGPOBSA-N 0 0 153.225 1.841 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@@H]1CC1(C)C 45136826 168319634 /nfs/dbraw/zinc/31/96/34/168319634.db2.gz CWTMZXRTWDAPNW-NKWVEPMBSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccc(N)cn1 42455277 168319648 /nfs/dbraw/zinc/31/96/48/168319648.db2.gz QLWBLGVUENYIPI-QMMMGPOBSA-N 0 0 190.250 1.260 10 30 ADEERN C[C@@H](C#N)CN1C[C@@H](C)OC(C)(C)C1 45690909 168319661 /nfs/dbraw/zinc/31/96/61/168319661.db2.gz MMZFIAXZPQVEGW-VHSXEESVSA-N 0 0 196.294 1.645 10 30 ADEERN C[C@@H](C#N)CC(=O)N1CCCC1 49804861 168319671 /nfs/dbraw/zinc/31/96/71/168319671.db2.gz VHLKWKWVRKLYAL-MRVPVSSYSA-N 0 0 166.224 1.159 10 30 ADEERN C[C@@H](C#N)CC#N 39347609 168319767 /nfs/dbraw/zinc/31/97/67/168319767.db2.gz WEOKHGKSYLOTPP-RXMQYKEDSA-N 0 0 94.117 1.060 10 30 ADEERN C[C@@H](C#N)CN1CCOC(C)(C)C1 36232499 168319796 /nfs/dbraw/zinc/31/97/96/168319796.db2.gz ZBUSININZPLBLB-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN C[C@@H](C#N)C(=O)Nc1ccc(C#N)cc1 44811234 168319869 /nfs/dbraw/zinc/31/98/69/168319869.db2.gz TWUPINANWANWKS-QMMMGPOBSA-N 0 0 199.213 1.656 10 30 ADEERN C[C@@H](C#N)CN(C)c1nccn1C 50605433 168319955 /nfs/dbraw/zinc/31/99/55/168319955.db2.gz ISNRYXSMTUTRNY-QMMMGPOBSA-N 0 0 178.239 1.016 10 30 ADEERN C[C@@H](C#N)CCC=O 75518021 168319985 /nfs/dbraw/zinc/31/99/85/168319985.db2.gz WGEDMSFSONCGSF-ZCFIWIBFSA-N 0 0 111.144 1.125 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@H]1CCCC[C@@H]1C 44811125 168319992 /nfs/dbraw/zinc/31/99/92/168319992.db2.gz GVEOJMMHJBYPGN-GUBZILKMSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@@H](C#N)CN(C)[C@@H]1CCC[C@@H]1C#N 42455346 168320056 /nfs/dbraw/zinc/32/00/56/168320056.db2.gz FRGGBQXUMGBNEX-HBNTYKKESA-N 0 0 191.278 1.770 10 30 ADEERN C[C@@H](C#N)CC(=O)NC(C)(C)C 49804924 168320086 /nfs/dbraw/zinc/32/00/86/168320086.db2.gz IGDBDJVBMXMDMN-SSDOTTSWSA-N 0 0 168.240 1.451 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@H](C)C1CC1 44822892 168320103 /nfs/dbraw/zinc/32/01/03/168320103.db2.gz MXWGENZQMWMTRW-NKWVEPMBSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccc(N)nc1 42455095 168320146 /nfs/dbraw/zinc/32/01/46/168320146.db2.gz AQSDTNOTAUYVPR-QMMMGPOBSA-N 0 0 190.250 1.260 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccccc1N 42455279 168320181 /nfs/dbraw/zinc/32/01/81/168320181.db2.gz KDXPMLWOKGZZRJ-VIFPVBQESA-N 0 0 189.262 1.865 10 30 ADEERN C[C@@H](C#N)CN1CCCCC1=O 36677083 168320185 /nfs/dbraw/zinc/32/01/85/168320185.db2.gz CSHOUVLHBZWWTM-QMMMGPOBSA-N 0 0 166.224 1.159 10 30 ADEERN C[C@@H](C#N)C(=O)c1ccoc1 34975792 168320195 /nfs/dbraw/zinc/32/01/95/168320195.db2.gz RJMXRICOIGFNFU-LURJTMIESA-N 0 0 149.149 1.622 10 30 ADEERN C[C@@H](C#N)CC(=O)N1CCCCC1 49805644 168320260 /nfs/dbraw/zinc/32/02/60/168320260.db2.gz RDFAPFFCTKKZRP-SECBINFHSA-N 0 0 180.251 1.549 10 30 ADEERN C[C@@H](C#N)CN(C)CCCC#N 42324507 168320312 /nfs/dbraw/zinc/32/03/12/168320312.db2.gz GDIISZXSRRXRRG-VIFPVBQESA-N 0 0 165.240 1.382 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccncn1 42461242 168320335 /nfs/dbraw/zinc/32/03/35/168320335.db2.gz YURLMTUSQCHFCW-QMMMGPOBSA-N 0 0 176.223 1.072 10 30 ADEERN C[C@@H](C#N)CN(C)[C@@H]1CCCCC1=O 50144276 168320417 /nfs/dbraw/zinc/32/04/17/168320417.db2.gz HNDNMCDKMHRAPS-VHSXEESVSA-N 0 0 194.278 1.590 10 30 ADEERN C[C@@H](C#N)CC(=O)NC1CCCCC1 49811383 168320431 /nfs/dbraw/zinc/32/04/31/168320431.db2.gz YPCFRAVNJDRIIC-SECBINFHSA-N 0 0 194.278 1.985 10 30 ADEERN C[C@@H](C#N)CN1CCSCC1 36986598 168320433 /nfs/dbraw/zinc/32/04/33/168320433.db2.gz VYONNGJUWBPBTQ-QMMMGPOBSA-N 0 0 170.281 1.195 10 30 ADEERN C[C@@H](C#N)CN1CCCCCC1=O 36677055 168320438 /nfs/dbraw/zinc/32/04/38/168320438.db2.gz MUHOPALFHYQXIA-VIFPVBQESA-N 0 0 180.251 1.549 10 30 ADEERN C[C@@H](C#N)CN(C)c1cccc(F)n1 42462082 168320463 /nfs/dbraw/zinc/32/04/63/168320463.db2.gz CXKOGVQQNSITEL-QMMMGPOBSA-N 0 0 193.225 1.817 10 30 ADEERN C[C@@H](C#N)CN(C)c1ncccc1N 44413452 168320466 /nfs/dbraw/zinc/32/04/66/168320466.db2.gz MBAFUYMRSMVIRX-QMMMGPOBSA-N 0 0 190.250 1.260 10 30 ADEERN C[C@@H](C#N)CC(=O)NC1CCCC1 49805642 168320526 /nfs/dbraw/zinc/32/05/26/168320526.db2.gz WKYYEWZFENVUCK-MRVPVSSYSA-N 0 0 180.251 1.595 10 30 ADEERN C[C@@H](C#N)CC(=O)c1ccncc1 33426682 168320571 /nfs/dbraw/zinc/32/05/71/168320571.db2.gz WBQLBWAOILVKJU-MRVPVSSYSA-N 0 0 174.203 1.814 10 30 ADEERN C[C@@H](C#N)CN(C)C1CC1 37081100 168320627 /nfs/dbraw/zinc/32/06/27/168320627.db2.gz UCUJWRGOKZONDR-ZETCQYMHSA-N 0 0 138.214 1.240 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccncc1 42461313 168320669 /nfs/dbraw/zinc/32/06/69/168320669.db2.gz BCCPLRDMTCHBCN-VIFPVBQESA-N 0 0 175.235 1.677 10 30 ADEERN C[C@@H](C#N)CC(=O)C1CCOCC1 52176000 168320689 /nfs/dbraw/zinc/32/06/89/168320689.db2.gz LSOVBPUXWZVHID-MRVPVSSYSA-N 0 0 181.235 1.532 10 30 ADEERN C[C@@H](C#N)CN1CC=CCC1 75423203 168320729 /nfs/dbraw/zinc/32/07/29/168320729.db2.gz KDDPBLUVPWNRNC-VIFPVBQESA-N 0 0 150.225 1.408 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccc(N)cc1 42455105 168320737 /nfs/dbraw/zinc/32/07/37/168320737.db2.gz JSSKVNFUJKOBHZ-VIFPVBQESA-N 0 0 189.262 1.865 10 30 ADEERN C[C@@H](C#N)CC(=O)N1CCCCCC1 49811387 168320775 /nfs/dbraw/zinc/32/07/75/168320775.db2.gz LPAKCZJZXUYMEJ-SNVBAGLBSA-N 0 0 194.278 1.939 10 30 ADEERN C[C@@H](C#N)CCC(=O)NC1CC1 76579916 168320858 /nfs/dbraw/zinc/32/08/58/168320858.db2.gz FZFQCIUDIDPJFF-SSDOTTSWSA-N 0 0 166.224 1.205 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@@H]1CCCC[C@@H]1C 44811129 168320879 /nfs/dbraw/zinc/32/08/79/168320879.db2.gz GVEOJMMHJBYPGN-LPEHRKFASA-N 0 0 194.278 1.841 10 30 ADEERN C[C@@H](C#N)CC1OCCCO1 49804616 168320943 /nfs/dbraw/zinc/32/09/43/168320943.db2.gz FODKDIZFPDHVRJ-SSDOTTSWSA-N 0 0 155.197 1.299 10 30 ADEERN C[C@@H](C#N)C(=O)Nc1ccccc1C#N 44810874 168320947 /nfs/dbraw/zinc/32/09/47/168320947.db2.gz XIVIDOFFXJTJOM-QMMMGPOBSA-N 0 0 199.213 1.656 10 30 ADEERN C[C@@H](C#N)CN(C)Cc1ccoc1 42448231 168320959 /nfs/dbraw/zinc/32/09/59/168320959.db2.gz KRZZJUDRNAZCTM-VIFPVBQESA-N 0 0 178.235 1.871 10 30 ADEERN CC1(Nc2cnc(C#N)cn2)CCC1 135573186 343965470 /nfs/dbraw/zinc/96/54/70/343965470.db2.gz MCUPLBLPRRABTA-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN C[C@@H](C#N)N1CCCSCC1 43522075 168321114 /nfs/dbraw/zinc/32/11/14/168321114.db2.gz AFCYUIDHIYAEDF-QMMMGPOBSA-N 0 0 170.281 1.337 10 30 ADEERN C[C@@H](C#N)N1CCCC[C@@H]1CCO 43521867 168321159 /nfs/dbraw/zinc/32/11/59/168321159.db2.gz CNTKIWCZUIENIP-VHSXEESVSA-N 0 0 182.267 1.135 10 30 ADEERN C[C@@H](C#N)N(C)CC1CC1 43522032 168321192 /nfs/dbraw/zinc/32/11/92/168321192.db2.gz NVERQVDJSVBAGI-ZETCQYMHSA-N 0 0 138.214 1.240 10 30 ADEERN C[C@@H](C#N)C[C@@H](O)c1cccc(O)c1 49806670 168321208 /nfs/dbraw/zinc/32/12/08/168321208.db2.gz BVJHOKKFEXKBOW-LDYMZIIASA-N 0 0 191.230 1.975 10 30 ADEERN C[C@@H](C#N)N1CCC(C)(C#N)CC1 230122386 168321263 /nfs/dbraw/zinc/32/12/63/168321263.db2.gz BXOVMJRWFQVIDC-VIFPVBQESA-N 0 0 177.251 1.524 10 30 ADEERN C[C@@H](C#N)N1CCCC[C@@H]1C 39348856 168321265 /nfs/dbraw/zinc/32/12/65/168321265.db2.gz HBGNDACDNFEHRJ-IUCAKERBSA-N 0 0 152.241 1.773 10 30 ADEERN C[C@@H](C#N)C[C@H](O)c1ccncc1 49805336 168321270 /nfs/dbraw/zinc/32/12/70/168321270.db2.gz SPUXTKHYUANSBW-SCZZXKLOSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](C#N)N(C)CC(C)(C)C 45073597 168321276 /nfs/dbraw/zinc/32/12/76/168321276.db2.gz LMEXSZWRVBCUSF-QMMMGPOBSA-N 0 0 154.257 1.876 10 30 ADEERN C[C@@H](C#N)NC(=O)c1ccc(O)cc1 40350417 168321290 /nfs/dbraw/zinc/32/12/90/168321290.db2.gz UPEDAZKLXUZRGF-ZETCQYMHSA-N 0 0 190.202 1.034 10 30 ADEERN C[C@@H](C#N)NC(=O)C(C)(C)C 41043205 168321293 /nfs/dbraw/zinc/32/12/93/168321293.db2.gz GUTOZPXWHZWUPX-LURJTMIESA-N 0 0 154.213 1.061 10 30 ADEERN C[C@@H](C#N)N1CCOCC1(C)C 43522111 168321301 /nfs/dbraw/zinc/32/13/01/168321301.db2.gz PHFUZHRVQUEPGH-QMMMGPOBSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@@H](C#N)N(C)CCc1ccncc1 43522012 168321308 /nfs/dbraw/zinc/32/13/08/168321308.db2.gz TVQCLNUKSWRZNB-JTQLQIEISA-N 0 0 189.262 1.468 10 30 ADEERN C[C@@H](C#N)C[C@H](O)c1ccco1 49804821 168321314 /nfs/dbraw/zinc/32/13/14/168321314.db2.gz VPAIGXGQUOWAKL-SFYZADRCSA-N 0 0 165.192 1.863 10 30 ADEERN C[C@@H](C#N)N1CCCCCC1 37975938 168321322 /nfs/dbraw/zinc/32/13/22/168321322.db2.gz FCFQBCSLVGNPIX-VIFPVBQESA-N 0 0 152.241 1.774 10 30 ADEERN C[C@@H](C#N)CSc1nncs1 36667963 168321400 /nfs/dbraw/zinc/32/14/00/168321400.db2.gz RBZFSIWICMBWCY-YFKPBYRVSA-N 0 0 185.277 1.790 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)NC(C)(C)C 45143007 168321432 /nfs/dbraw/zinc/32/14/32/168321432.db2.gz JMVLEAUERUQPSO-ZETCQYMHSA-N 0 0 183.255 1.338 10 30 ADEERN C[C@@H](C#N)N(C)Cc1nccs1 87376702 168321435 /nfs/dbraw/zinc/32/14/35/168321435.db2.gz GQPSRTBXDZYZMM-ZETCQYMHSA-N 0 0 181.264 1.487 10 30 ADEERN C[C@@H](C#N)CSc1nncn1C 36667971 168321447 /nfs/dbraw/zinc/32/14/47/168321447.db2.gz ZPFNJSCVTWKIKP-LURJTMIESA-N 0 0 182.252 1.067 10 30 ADEERN C[C@@H](C#N)N(C)CCCCC#N 45144391 168321469 /nfs/dbraw/zinc/32/14/69/168321469.db2.gz PBQKIKKUFKETOP-VIFPVBQESA-N 0 0 165.240 1.524 10 30 ADEERN C[C@@H](C#N)N(C(N)=O)c1ccccc1 34102314 168321483 /nfs/dbraw/zinc/32/14/83/168321483.db2.gz KNKAZOPQNZHCQV-QMMMGPOBSA-N 0 0 189.218 1.484 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)OC(C)(C)C 45142721 168321512 /nfs/dbraw/zinc/32/15/12/168321512.db2.gz PJXHAWDBZMXBMN-ZETCQYMHSA-N 0 0 184.239 1.765 10 30 ADEERN C[C@@H](C#N)N(C)C[C@@H]1CCCO1 44427534 168321525 /nfs/dbraw/zinc/32/15/25/168321525.db2.gz NYWRAMSTWBTAPU-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@@H](C#N)N(C)CC(F)(F)F 43522008 168321528 /nfs/dbraw/zinc/32/15/28/168321528.db2.gz PRBCIWNXUYDVLX-YFKPBYRVSA-N 0 0 166.146 1.393 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccccc1N 43516704 168321546 /nfs/dbraw/zinc/32/15/46/168321546.db2.gz WOWGHZAZNUBTED-VIFPVBQESA-N 0 0 189.262 1.613 10 30 ADEERN C[C@@H](C#N)N(C)C1CCOCC1 43521997 168321578 /nfs/dbraw/zinc/32/15/78/168321578.db2.gz RKHYCLOHPIKSML-QMMMGPOBSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)c1ccco1 44411475 168321612 /nfs/dbraw/zinc/32/16/12/168321612.db2.gz ARMVEPNPZRVDAD-ZETCQYMHSA-N 0 0 178.191 1.264 10 30 ADEERN C[C@@H](C#N)N(C)c1cccc(N)c1 43516890 168321614 /nfs/dbraw/zinc/32/16/14/168321614.db2.gz WJGNMKIXNRTELJ-QMMMGPOBSA-N 0 0 175.235 1.617 10 30 ADEERN C[C@@H](C#N)NC(=O)C[C@H]1C=CCC1 306150257 168321627 /nfs/dbraw/zinc/32/16/27/168321627.db2.gz FNUXURGHBZCITK-IUCAKERBSA-N 0 0 178.235 1.371 10 30 ADEERN C[C@@H](C#N)NC(=O)CC1CC(C)(C)C1 334449885 168321666 /nfs/dbraw/zinc/32/16/66/168321666.db2.gz KGDZVHLUVYZJCU-QMMMGPOBSA-N 0 0 194.278 1.841 10 30 ADEERN Cc1nn(C)c(NC2(C)CC2)c1C#N 135572526 343965471 /nfs/dbraw/zinc/96/54/71/343965471.db2.gz CIBOUFYRHIOCHF-UHFFFAOYSA-N 0 0 190.250 1.565 10 30 ADEERN C[C@@H](C#N)N1CCOC(C)(C)C1 43521993 168321700 /nfs/dbraw/zinc/32/17/00/168321700.db2.gz GPKXDVPBQPHORZ-QMMMGPOBSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@@H](C#N)C[C@@H](O)c1ccncc1 49805338 168321714 /nfs/dbraw/zinc/32/17/14/168321714.db2.gz SPUXTKHYUANSBW-PSASIEDQSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](C#N)N(C)[C@@H]1CCSC1 43521931 168321740 /nfs/dbraw/zinc/32/17/40/168321740.db2.gz QAQLHVVBBUHQNM-JGVFFNPUSA-N 0 0 170.281 1.336 10 30 ADEERN C[C@@H](C#N)N(C)Cc1cscn1 43522422 168321795 /nfs/dbraw/zinc/32/17/95/168321795.db2.gz YLIMONWNLIGLIQ-ZETCQYMHSA-N 0 0 181.264 1.487 10 30 ADEERN C[C@@H](C#N)CSc1cnn(C)c1 42406097 168321809 /nfs/dbraw/zinc/32/18/09/168321809.db2.gz AVTFOZZWQYZXET-ZETCQYMHSA-N 0 0 181.264 1.672 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccccc1C#N 45143877 168321830 /nfs/dbraw/zinc/32/18/30/168321830.db2.gz KYVGYCMFOJXYRT-JTQLQIEISA-N 0 0 199.257 1.902 10 30 ADEERN C[C@@H](C#N)N(C)Cc1cccc(N)c1 43516696 168321849 /nfs/dbraw/zinc/32/18/49/168321849.db2.gz ZFIIBQMQSHXXEL-VIFPVBQESA-N 0 0 189.262 1.613 10 30 ADEERN C[C@@H](C#N)N(C)CCCn1ccnc1 45144544 168321853 /nfs/dbraw/zinc/32/18/53/168321853.db2.gz YBAUXJZSSAGRBW-JTQLQIEISA-N 0 0 192.266 1.117 10 30 ADEERN C[C@@H](C#N)CN[C@H](C)c1ccncc1 35122393 168321875 /nfs/dbraw/zinc/32/18/75/168321875.db2.gz SURBWCDDXCLEDU-VHSXEESVSA-N 0 0 189.262 1.892 10 30 ADEERN C[C@@H](C#N)CN[C@H](C)c1cnn(C)c1 54181906 168321880 /nfs/dbraw/zinc/32/18/80/168321880.db2.gz FJCXOBOQQHSDFQ-DTWKUNHWSA-N 0 0 192.266 1.230 10 30 ADEERN C[C@@H](C#N)NC(=O)C[C@@H]1C=CCC1 306150251 168321891 /nfs/dbraw/zinc/32/18/91/168321891.db2.gz FNUXURGHBZCITK-DTWKUNHWSA-N 0 0 178.235 1.371 10 30 ADEERN C[C@@H](C#N)N(C)C[C@@H]1CCCCO1 44427538 168321898 /nfs/dbraw/zinc/32/18/98/168321898.db2.gz PVDLINMIYJSRBI-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H](C#N)CNCc1ccc[nH]1 54181553 168321910 /nfs/dbraw/zinc/32/19/10/168321910.db2.gz FSHKBYBRACYIID-QMMMGPOBSA-N 0 0 163.224 1.264 10 30 ADEERN C[C@@H](C#N)C[C@H](O)c1ccccn1 49805320 168321919 /nfs/dbraw/zinc/32/19/19/168321919.db2.gz POCIIADPHBDOQZ-SCZZXKLOSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](C#N)N(C)C/C=C/Cl 45143991 168321925 /nfs/dbraw/zinc/32/19/25/168321925.db2.gz MDNSQXYEXUTGFK-SDLBARTOSA-N 0 0 158.632 1.583 10 30 ADEERN C[C@@H](C#N)NC(=O)Nc1ccccc1 40220912 168321928 /nfs/dbraw/zinc/32/19/28/168321928.db2.gz WXBUFLITEHBBBC-QMMMGPOBSA-N 0 0 189.218 1.720 10 30 ADEERN C[C@@H](C#N)C[C@@H](O)c1cccnc1 49805330 168321962 /nfs/dbraw/zinc/32/19/62/168321962.db2.gz SSEKPEBCWWIDSI-PSASIEDQSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](C#N)Cn1ccc(=O)cc1 57831000 168322013 /nfs/dbraw/zinc/32/20/13/168322013.db2.gz RNYQNXOMFQZVAN-QMMMGPOBSA-N 0 0 162.192 1.008 10 30 ADEERN C[C@@H](C#N)N(C)c1ccncc1N 43516899 168322043 /nfs/dbraw/zinc/32/20/43/168322043.db2.gz KCKHOPBSQDBKRP-ZETCQYMHSA-N 0 0 176.223 1.012 10 30 ADEERN C[C@@H](C#N)N(C)Cc1cccc(C#N)c1 45143794 168322053 /nfs/dbraw/zinc/32/20/53/168322053.db2.gz QJRPDJJSWACBKK-JTQLQIEISA-N 0 0 199.257 1.902 10 30 ADEERN C[C@@H](C#N)COc1ccccc1N 38056089 168322065 /nfs/dbraw/zinc/32/20/65/168322065.db2.gz KFHJQXQKDVRULF-QMMMGPOBSA-N 0 0 176.219 1.807 10 30 ADEERN C[C@@H](C#N)N(C)CC#Cc1ccccc1 51814470 168322078 /nfs/dbraw/zinc/32/20/78/168322078.db2.gz BPGVCBYUWDONSC-LBPRGKRZSA-N 0 0 198.269 1.882 10 30 ADEERN C[C@@H](C#N)NC(=O)c1ccccc1 42352915 168322080 /nfs/dbraw/zinc/32/20/80/168322080.db2.gz GLJNYBOJHIQXGG-QMMMGPOBSA-N 0 0 174.203 1.328 10 30 ADEERN C[C@@H](C#N)N(C)CC1CCC1 61457945 168322082 /nfs/dbraw/zinc/32/20/82/168322082.db2.gz SYVVIUAZUCDFOF-QMMMGPOBSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@@H](C#N)NC(=O)c1cccc(O)c1 40350464 168322091 /nfs/dbraw/zinc/32/20/91/168322091.db2.gz DLHFUZHTXHCDCN-ZETCQYMHSA-N 0 0 190.202 1.034 10 30 ADEERN C[C@@H](C#N)C[C@H](O)c1cccc(O)c1 49806668 168322098 /nfs/dbraw/zinc/32/20/98/168322098.db2.gz BVJHOKKFEXKBOW-KCJUWKMLSA-N 0 0 191.230 1.975 10 30 ADEERN C[C@@H](C#N)Cn1cc(F)ccc1=O 57833880 168322119 /nfs/dbraw/zinc/32/21/19/168322119.db2.gz OVNQDMLAOXCWLQ-ZETCQYMHSA-N 0 0 180.182 1.147 10 30 ADEERN C[C@@H](C#N)Cn1ccccc1=O 36677067 168322128 /nfs/dbraw/zinc/32/21/28/168322128.db2.gz JBBRFHDPNWYTQR-QMMMGPOBSA-N 0 0 162.192 1.008 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccccn1 43521962 168322131 /nfs/dbraw/zinc/32/21/31/168322131.db2.gz VJBMDIMTSSMKHG-VIFPVBQESA-N 0 0 175.235 1.425 10 30 ADEERN C[C@@H](C#N)N(C)c1ccccc1N 50014964 168322139 /nfs/dbraw/zinc/32/21/39/168322139.db2.gz IVGGMDWXDXCBJB-QMMMGPOBSA-N 0 0 175.235 1.617 10 30 ADEERN C[C@@H](C#N)N(CCC#N)C1CC1 43515711 168322161 /nfs/dbraw/zinc/32/21/61/168322161.db2.gz GVQLTVGQKJQKJX-QMMMGPOBSA-N 0 0 163.224 1.277 10 30 ADEERN C[C@@H](C#N)N(CCO)C1CCCC1 43522316 168322182 /nfs/dbraw/zinc/32/21/82/168322182.db2.gz AMKRPOFKFDHVHF-VIFPVBQESA-N 0 0 182.267 1.135 10 30 ADEERN C[C@@H](C#N)CSc1ncccn1 36984859 168322192 /nfs/dbraw/zinc/32/21/92/168322192.db2.gz HHRNYYIEJVXOCQ-ZETCQYMHSA-N 0 0 179.248 1.728 10 30 ADEERN C[C@@H](C#N)CSc1nc[nH]n1 36667947 168322203 /nfs/dbraw/zinc/32/22/03/168322203.db2.gz FZTOWWGBBKXRSB-YFKPBYRVSA-N 0 0 168.225 1.056 10 30 ADEERN C[C@@H](C#N)N1CC[C@@H](C)C1 43522051 168322220 /nfs/dbraw/zinc/32/22/20/168322220.db2.gz MTNWBZORNZKSQO-SFYZADRCSA-N 0 0 138.214 1.240 10 30 ADEERN C[C@@H](C#N)C[C@@H](O)c1ccc(O)cc1 49806662 168322257 /nfs/dbraw/zinc/32/22/57/168322257.db2.gz JOFPPXAQQDHHJB-LDYMZIIASA-N 0 0 191.230 1.975 10 30 ADEERN C[C@@H](C#N)CN[C@H](C)c1cccnc1 35692086 168322285 /nfs/dbraw/zinc/32/22/85/168322285.db2.gz BNHOXTPHISPJTB-VHSXEESVSA-N 0 0 189.262 1.892 10 30 ADEERN C[C@@H](C#N)C[C@H](O)c1ccc(O)cc1 49806660 168322298 /nfs/dbraw/zinc/32/22/98/168322298.db2.gz JOFPPXAQQDHHJB-KCJUWKMLSA-N 0 0 191.230 1.975 10 30 ADEERN C[C@@H](C#N)COc1ccc(N)cc1 38055863 168322305 /nfs/dbraw/zinc/32/23/05/168322305.db2.gz GZQZFOBYXPIWQV-QMMMGPOBSA-N 0 0 176.219 1.807 10 30 ADEERN C[C@@H](C#N)N(CC(F)(F)F)C1CC1 43522408 168322308 /nfs/dbraw/zinc/32/23/08/168322308.db2.gz WWDACORTWFHCNU-LURJTMIESA-N 0 0 192.184 1.925 10 30 ADEERN C[C@@H](C#N)N1CCC[C@@H]1C 43522024 168322324 /nfs/dbraw/zinc/32/23/24/168322324.db2.gz GCRZSCIYIXDRRV-YUMQZZPRSA-N 0 0 138.214 1.383 10 30 ADEERN C[C@@H](C#N)N(C)CCCC#N 45143922 168322356 /nfs/dbraw/zinc/32/23/56/168322356.db2.gz YFTDOPMNRHWTFV-QMMMGPOBSA-N 0 0 151.213 1.134 10 30 ADEERN C[C@@H](C#N)C[C@@H](O)c1ccccn1 49805322 168322371 /nfs/dbraw/zinc/32/23/71/168322371.db2.gz POCIIADPHBDOQZ-PSASIEDQSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](C#N)Cn1nnc2ccccc21 57833989 168322382 /nfs/dbraw/zinc/32/23/82/168322382.db2.gz WXZWQKXNLVFIDN-QMMMGPOBSA-N 0 0 186.218 1.591 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccc(N)cc1 43516700 168322389 /nfs/dbraw/zinc/32/23/89/168322389.db2.gz ZWPLVRYIEHJRFM-VIFPVBQESA-N 0 0 189.262 1.613 10 30 ADEERN C[C@@H](C#N)COc1cccc(N)c1 38055330 168322391 /nfs/dbraw/zinc/32/23/91/168322391.db2.gz BSNTXCLWTGGWLQ-QMMMGPOBSA-N 0 0 176.219 1.807 10 30 ADEERN C[C@@H](C#N)N(C)CC1CCOCC1 52172800 168322432 /nfs/dbraw/zinc/32/24/32/168322432.db2.gz LOWXTSVEVUXTSZ-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN N#Cc1c([C@@H]2CCOC2)csc1N 135567552 343965473 /nfs/dbraw/zinc/96/54/73/343965473.db2.gz HQHCKFOVWPRYOG-ZCFIWIBFSA-N 0 0 194.259 1.706 10 30 ADEERN C[C@@H](C#N)N(C)Cc1cccnc1 43521953 168322492 /nfs/dbraw/zinc/32/24/92/168322492.db2.gz GHLFYRGOZHNZEG-VIFPVBQESA-N 0 0 175.235 1.425 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)C(C)(C)C 45142523 168322514 /nfs/dbraw/zinc/32/25/14/168322514.db2.gz DVQURPJBVZITTC-ZETCQYMHSA-N 0 0 168.240 1.403 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccoc1 43522089 168322529 /nfs/dbraw/zinc/32/25/29/168322529.db2.gz QDQIBYGPVYTFJO-QMMMGPOBSA-N 0 0 164.208 1.623 10 30 ADEERN C[C@@H](C#N)N(C)CCc1ccccn1 47826292 168322563 /nfs/dbraw/zinc/32/25/63/168322563.db2.gz QFUPFPNXMHKAKP-JTQLQIEISA-N 0 0 189.262 1.468 10 30 ADEERN C[C@@H](C#N)Cn1cc(Cl)ccc1=O 57831063 168322600 /nfs/dbraw/zinc/32/26/00/168322600.db2.gz BBHATMPHIJQEIF-ZETCQYMHSA-N 0 0 196.637 1.661 10 30 ADEERN C[C@@H](C#N)CSc1nccc(=O)[nH]1 36677335 168322605 /nfs/dbraw/zinc/32/26/05/168322605.db2.gz ALSLUIBZHPTJGC-LURJTMIESA-N 0 0 195.247 1.022 10 30 ADEERN C[C@@H](C#N)N1CC[C@H](O)CC(C)(C)C1 307184839 168322617 /nfs/dbraw/zinc/32/26/17/168322617.db2.gz GMZHHNVHQHQEFA-UWVGGRQHSA-N 0 0 196.294 1.381 10 30 ADEERN C[C@@H](C#N)CSc1nccn1C 36667931 168322629 /nfs/dbraw/zinc/32/26/29/168322629.db2.gz BPXBUZBUSTXYPP-ZETCQYMHSA-N 0 0 181.264 1.672 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)c1cccs1 44411347 168322643 /nfs/dbraw/zinc/32/26/43/168322643.db2.gz CPPFZPNJDXAATM-ZETCQYMHSA-N 0 0 194.259 1.732 10 30 ADEERN C[C@@H](C#N)C[C@H](O)c1cccnc1 49805328 168322766 /nfs/dbraw/zinc/32/27/66/168322766.db2.gz SSEKPEBCWWIDSI-SCZZXKLOSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](C#N)N(C)c1ccc(N)cc1 43516692 168322792 /nfs/dbraw/zinc/32/27/92/168322792.db2.gz KGGPXHGDEPOCKL-QMMMGPOBSA-N 0 0 175.235 1.617 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccc(C#N)cc1 45143943 168322797 /nfs/dbraw/zinc/32/27/97/168322797.db2.gz YGASSXZIISYSET-JTQLQIEISA-N 0 0 199.257 1.902 10 30 ADEERN C[C@@H](C#N)NC(=O)NC1CCCCC1 40220909 168322801 /nfs/dbraw/zinc/32/28/01/168322801.db2.gz QQJGTVBRIVEUIH-QMMMGPOBSA-N 0 0 195.266 1.530 10 30 ADEERN CC1(Nc2cccnc2C#N)CC1 135572907 343965474 /nfs/dbraw/zinc/96/54/74/343965474.db2.gz WYFBHZQQJVBXLS-UHFFFAOYSA-N 0 0 173.219 1.918 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)CC1CC1 49937675 168322809 /nfs/dbraw/zinc/32/28/09/168322809.db2.gz ASFFAMUXWQZHJJ-ZETCQYMHSA-N 0 0 166.224 1.157 10 30 ADEERN C[C@@H](C#N)N1CC[C@@H](O)CC(C)(C)C1 307184840 168322837 /nfs/dbraw/zinc/32/28/37/168322837.db2.gz GMZHHNVHQHQEFA-VHSXEESVSA-N 0 0 196.294 1.381 10 30 ADEERN C[C@@H](C#N)C[C@@H](O)c1ccco1 49804823 168322852 /nfs/dbraw/zinc/32/28/52/168322852.db2.gz VPAIGXGQUOWAKL-HTQZYQBOSA-N 0 0 165.192 1.863 10 30 ADEERN C[C@@H](C#N)CN[C@H](C)c1cc[nH]n1 54179237 168322854 /nfs/dbraw/zinc/32/28/54/168322854.db2.gz BZSUJFAAQDLCOG-JGVFFNPUSA-N 0 0 178.239 1.220 10 30 ADEERN C[C@@H](C#N)N(CCO)C1CCCCC1 43522310 168322875 /nfs/dbraw/zinc/32/28/75/168322875.db2.gz QADDNFFPGRRUDN-JTQLQIEISA-N 0 0 196.294 1.525 10 30 ADEERN C[C@@H](C#N)N1CCCCC1 19935098 168322895 /nfs/dbraw/zinc/32/28/95/168322895.db2.gz PRPJCKZJCBWSDT-QMMMGPOBSA-N 0 0 138.214 1.384 10 30 ADEERN C[C@@H](C#N)N1C[C@@H](C)OC(C)(C)C1 45691327 168322974 /nfs/dbraw/zinc/32/29/74/168322974.db2.gz UUVJMARFNVAJTB-DTWKUNHWSA-N 0 0 182.267 1.398 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)c1ccccn1 45142551 168322981 /nfs/dbraw/zinc/32/29/81/168322981.db2.gz CTBIBMCDRYZIKX-QMMMGPOBSA-N 0 0 189.218 1.066 10 30 ADEERN C[C@@H](C#N)N(C)Cc1ccncc1 43521958 168322984 /nfs/dbraw/zinc/32/29/84/168322984.db2.gz XVTVVXFOKJUNEG-VIFPVBQESA-N 0 0 175.235 1.425 10 30 ADEERN C[C@@H](C#N)NCc1ccccn1 20177497 168323127 /nfs/dbraw/zinc/32/31/27/168323127.db2.gz NZIGQHWYSSDFOO-QMMMGPOBSA-N 0 0 161.208 1.083 10 30 ADEERN C[C@@H](C#N)NN1[C@@H](C)CCC[C@H]1C 34453113 168323130 /nfs/dbraw/zinc/32/31/30/168323130.db2.gz GXGWTAKCOWKQNL-LPEHRKFASA-N 0 0 181.283 1.666 10 30 ADEERN C[C@@H](C#N)[S@](=O)c1ccccc1N 43519287 168323135 /nfs/dbraw/zinc/32/31/35/168323135.db2.gz PQVIXQSSHLZFJE-WPPNPWJKSA-N 0 0 194.259 1.288 10 30 ADEERN C[C@@H](C#N)Oc1ccc(F)cc1N 52065091 168323139 /nfs/dbraw/zinc/32/31/39/168323139.db2.gz GMAAZDHSBHHOJL-LURJTMIESA-N 0 0 180.182 1.699 10 30 ADEERN C[C@@H](C#N)NCCc1ccccn1 43514371 168323143 /nfs/dbraw/zinc/32/31/43/168323143.db2.gz FCIMFAIHNWALMX-VIFPVBQESA-N 0 0 175.235 1.126 10 30 ADEERN C[C@@H](C#N)NC1(C)CCCC1 43515317 168323178 /nfs/dbraw/zinc/32/31/78/168323178.db2.gz TUCRRADNMJUANZ-QMMMGPOBSA-N 0 0 152.241 1.821 10 30 ADEERN C[C@@H](C#N)NCc1ccco1 20177448 168323190 /nfs/dbraw/zinc/32/31/90/168323190.db2.gz OEQRZNVSEPNUHJ-ZETCQYMHSA-N 0 0 150.181 1.281 10 30 ADEERN C[C@@H](C#N)Sc1ccc(N)nc1 43516615 168323208 /nfs/dbraw/zinc/32/32/08/168323208.db2.gz FRKOFAYLQZWIBN-LURJTMIESA-N 0 0 179.248 1.668 10 30 ADEERN C[C@@H](C#N)N[C@H](C)c1ccccn1 43514889 168323231 /nfs/dbraw/zinc/32/32/31/168323231.db2.gz SCMNJSHNFXSYPM-DTWKUNHWSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@@H](C#N)Oc1cccc(N)c1 43513221 168323235 /nfs/dbraw/zinc/32/32/35/168323235.db2.gz OGJWDXZFJTXAAU-ZETCQYMHSA-N 0 0 162.192 1.560 10 30 ADEERN C[C@@H](C#N)Oc1ccc(N)cc1 43513217 168323257 /nfs/dbraw/zinc/32/32/57/168323257.db2.gz MURRZPIUIYXPKJ-ZETCQYMHSA-N 0 0 162.192 1.560 10 30 ADEERN C[C@@H](C#N)Oc1ccc(C#N)cc1 44286055 168323263 /nfs/dbraw/zinc/32/32/63/168323263.db2.gz RZGXHVHDLQRFMO-QMMMGPOBSA-N 0 0 172.187 1.849 10 30 ADEERN C[C@@H](C#N)NC1CCC1 52209343 168323273 /nfs/dbraw/zinc/32/32/73/168323273.db2.gz FXSVRLFRQYFRPR-LURJTMIESA-N 0 0 124.187 1.041 10 30 ADEERN C[C@@H](C#N)NC1CCCCC1 20177418 168323313 /nfs/dbraw/zinc/32/33/13/168323313.db2.gz BEXKRTWWMUDZPL-QMMMGPOBSA-N 0 0 152.241 1.821 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1ccccc1 75544937 168323334 /nfs/dbraw/zinc/32/33/34/168323334.db2.gz VGJTVMOMWIKGSG-WPRPVWTQSA-N 0 0 161.204 1.880 10 30 ADEERN C[C@@H](C#N)NC[C@H]1CCCCO1 43515575 168323341 /nfs/dbraw/zinc/32/33/41/168323341.db2.gz BXFYGRZWCGLLDO-DTWKUNHWSA-N 0 0 168.240 1.057 10 30 ADEERN C[C@@H](C#N)NCc1ccc(C#N)cc1 43515025 168323343 /nfs/dbraw/zinc/32/33/43/168323343.db2.gz QEJOGVNXOBUYTJ-VIFPVBQESA-N 0 0 185.230 1.560 10 30 ADEERN C[C@@H](C#N)Oc1ccc(C#N)cc1N 43513259 168323346 /nfs/dbraw/zinc/32/33/46/168323346.db2.gz NQXAZCJPICWJKZ-ZETCQYMHSA-N 0 0 187.202 1.431 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)c1ccco1 43514903 168323348 /nfs/dbraw/zinc/32/33/48/168323348.db2.gz IFCBJUSZVXDUSJ-YUMQZZPRSA-N 0 0 164.208 1.842 10 30 ADEERN C[C@@H](C#N)NC(C)(C)C 20177633 168323354 /nfs/dbraw/zinc/32/33/54/168323354.db2.gz CNVQXHVWOLSJME-LURJTMIESA-N 0 0 126.203 1.287 10 30 ADEERN C[C@@H](C#N)NCCc1ccco1 43515145 168323413 /nfs/dbraw/zinc/32/34/13/168323413.db2.gz WCAUNDXKCJNWDE-QMMMGPOBSA-N 0 0 164.208 1.324 10 30 ADEERN C[C@@H](C#N)Oc1cccc(CO)c1 39090000 168323434 /nfs/dbraw/zinc/32/34/34/168323434.db2.gz SKKJMVMSRBQZHL-QMMMGPOBSA-N 0 0 177.203 1.470 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)C1CC1 43514891 168323444 /nfs/dbraw/zinc/32/34/44/168323444.db2.gz NJBALDLELCMPLJ-BQBZGAKWSA-N 0 0 138.214 1.287 10 30 ADEERN C[C@@H](C#N)Nc1cccc(C#N)c1 43514437 168323456 /nfs/dbraw/zinc/32/34/56/168323456.db2.gz KRQQJITWBMVZRO-QMMMGPOBSA-N 0 0 171.203 1.882 10 30 ADEERN C[C@@H](C#N)NCc1cccs1 37860356 168323468 /nfs/dbraw/zinc/32/34/68/168323468.db2.gz WPRYUIHCICWHEO-ZETCQYMHSA-N 0 0 166.249 1.750 10 30 ADEERN C[C@@H](C#N)NCCc1ccsc1 43515429 168323505 /nfs/dbraw/zinc/32/35/05/168323505.db2.gz JVWLZEYJCARHGQ-QMMMGPOBSA-N 0 0 180.276 1.792 10 30 ADEERN C[C@@H](C#N)Sc1ccncc1N 43516592 168323525 /nfs/dbraw/zinc/32/35/25/168323525.db2.gz IFAWBZVPDOWQEM-LURJTMIESA-N 0 0 179.248 1.668 10 30 ADEERN C[C@@H](C#N)Oc1ccc(O)cc1 39074302 168323537 /nfs/dbraw/zinc/32/35/37/168323537.db2.gz XRUJCYZNRFJMBR-ZETCQYMHSA-N 0 0 163.176 1.683 10 30 ADEERN C[C@@H](C#N)Oc1ccc(N)cc1F 43513241 168323546 /nfs/dbraw/zinc/32/35/46/168323546.db2.gz XKXJTRAMXCQXNU-LURJTMIESA-N 0 0 180.182 1.699 10 30 ADEERN C[C@@H](C#N)c1cccc(C(N)=S)c1 83341585 168323550 /nfs/dbraw/zinc/32/35/50/168323550.db2.gz IMXWMMGWJRUIJU-ZETCQYMHSA-N 0 0 190.271 1.948 10 30 ADEERN C[C@@H](C#N)NC[C@@H]1CC=CCC1 45629537 168323596 /nfs/dbraw/zinc/32/35/96/168323596.db2.gz PNLOJMABLDYXRB-VHSXEESVSA-N 0 0 164.252 1.844 10 30 ADEERN C[C@@H](C#N)N[C@H]1CC1(C)C 45119198 168323601 /nfs/dbraw/zinc/32/36/01/168323601.db2.gz JDNZNCXWPYELOE-BQBZGAKWSA-N 0 0 138.214 1.287 10 30 ADEERN C[C@@H](C#N)Sc1nccn1C 47822143 168323610 /nfs/dbraw/zinc/32/36/10/168323610.db2.gz HFDCDXGRBIUZET-LURJTMIESA-N 0 0 167.237 1.424 10 30 ADEERN C[C@@H](C#N)[S@](=O)c1ccc(N)cc1 43519335 168323612 /nfs/dbraw/zinc/32/36/12/168323612.db2.gz VCDKKDVFPSLHCE-WPPNPWJKSA-N 0 0 194.259 1.288 10 30 ADEERN C[C@@H](C#N)NCC1CCC1 43514811 168323647 /nfs/dbraw/zinc/32/36/47/168323647.db2.gz SJTHDSBEHOEBIJ-ZETCQYMHSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H](C#N)N[C@H](C)Cc1ccco1 43515176 168323652 /nfs/dbraw/zinc/32/36/52/168323652.db2.gz TVGJPVFERHHBSZ-BDAKNGLRSA-N 0 0 178.235 1.712 10 30 ADEERN C[C@@H](C#N)Oc1ccc2c(c1)OCO2 11944464 168323671 /nfs/dbraw/zinc/32/36/71/168323671.db2.gz XZFWCPCQTPBMPR-ZETCQYMHSA-N 0 0 191.186 1.706 10 30 ADEERN C[C@@H](C#N)Oc1ccc(N)c(F)c1 43513265 168323674 /nfs/dbraw/zinc/32/36/74/168323674.db2.gz PQNNIYIAIAVZMN-LURJTMIESA-N 0 0 180.182 1.699 10 30 ADEERN C[C@@H](C#N)Sc1ncccc1N 43516601 168323679 /nfs/dbraw/zinc/32/36/79/168323679.db2.gz ANSSEKBTTOYORW-LURJTMIESA-N 0 0 179.248 1.668 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)c1ccccn1 43514887 168323689 /nfs/dbraw/zinc/32/36/89/168323689.db2.gz SCMNJSHNFXSYPM-IUCAKERBSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@@H](C#N)Nc1ccccc1C#N 43514431 168323694 /nfs/dbraw/zinc/32/36/94/168323694.db2.gz VBPOBLAUIGISEU-QMMMGPOBSA-N 0 0 171.203 1.882 10 30 ADEERN C[C@@H](C#N)[C@@H](C)C#N 75517699 168323700 /nfs/dbraw/zinc/32/37/00/168323700.db2.gz UJEJQKVERRRQQD-WDSKDSINSA-N 0 0 108.144 1.306 10 30 ADEERN C[C@@H](C#N)NCCc1ccc(F)cc1 20177528 168323707 /nfs/dbraw/zinc/32/37/07/168323707.db2.gz UHIUYKODBARQQC-VIFPVBQESA-N 0 0 192.237 1.870 10 30 ADEERN C[C@@H](C#N)Nc1ccc(C#N)cc1 43514459 168323712 /nfs/dbraw/zinc/32/37/12/168323712.db2.gz NSNCRVRBHLSRCV-QMMMGPOBSA-N 0 0 171.203 1.882 10 30 ADEERN C[C@@H](C#N)NC[C@H](O)c1ccccc1 43514857 168323724 /nfs/dbraw/zinc/32/37/24/168323724.db2.gz MSVQQYWGYVAMQH-ONGXEEELSA-N 0 0 190.246 1.222 10 30 ADEERN C[C@@H](C#N)NCC1CCCC1 43514825 168323725 /nfs/dbraw/zinc/32/37/25/168323725.db2.gz AMLSAKMBNBDITR-QMMMGPOBSA-N 0 0 152.241 1.678 10 30 ADEERN C[C@@H](C#N)NCCCCn1ccnc1 45107018 168323730 /nfs/dbraw/zinc/32/37/30/168323730.db2.gz DPEIIVCPNMDSSG-JTQLQIEISA-N 0 0 192.266 1.165 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)c1cccnc1 43514875 168323744 /nfs/dbraw/zinc/32/37/44/168323744.db2.gz ITKFITRNTKUTCH-IUCAKERBSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@@H](C#N)NCC[C@H]1CCCO1 43515205 168323752 /nfs/dbraw/zinc/32/37/52/168323752.db2.gz WAPUABAQAWEGCX-DTWKUNHWSA-N 0 0 168.240 1.057 10 30 ADEERN C[C@@H](C#N)[C@@H]1CCC(=O)C1 75525547 168323767 /nfs/dbraw/zinc/32/37/67/168323767.db2.gz IHYSNGQWECCNPI-NKWVEPMBSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H](C#N)Oc1ccc(N)cc1C#N 43513255 168323771 /nfs/dbraw/zinc/32/37/71/168323771.db2.gz ZLOOHIVZXXOMCE-ZETCQYMHSA-N 0 0 187.202 1.431 10 30 ADEERN C[C@@H](C#N)Oc1ccccc1C=O 47873871 168323774 /nfs/dbraw/zinc/32/37/74/168323774.db2.gz VOMLLNPHXDMAOJ-QMMMGPOBSA-N 0 0 175.187 1.790 10 30 ADEERN C[C@@H](C#N)NCc1ccc(F)cc1 20177470 168323776 /nfs/dbraw/zinc/32/37/76/168323776.db2.gz DLJRRLZBAPELLH-QMMMGPOBSA-N 0 0 178.210 1.827 10 30 ADEERN C[C@@H](C#N)N[C@H](C)c1ccco1 43514905 168323813 /nfs/dbraw/zinc/32/38/13/168323813.db2.gz IFCBJUSZVXDUSJ-JGVFFNPUSA-N 0 0 164.208 1.842 10 30 ADEERN C[C@@H](C#N)N[C@H](C)c1ccncc1 43514885 168323827 /nfs/dbraw/zinc/32/38/27/168323827.db2.gz VHTGGFGWPHWYAM-DTWKUNHWSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@@H](C#N)NCc1ccccc1F 20177466 168323854 /nfs/dbraw/zinc/32/38/54/168323854.db2.gz XQQMVHOPXYVJGM-QMMMGPOBSA-N 0 0 178.210 1.827 10 30 ADEERN C[C@@H](C#N)NCCOc1ccccc1 43515581 168323865 /nfs/dbraw/zinc/32/38/65/168323865.db2.gz YNIRNQHJOWOUAL-JTQLQIEISA-N 0 0 190.246 1.567 10 30 ADEERN C[C@@H](C#N)NC[C@@H](O)c1ccccc1 43514859 168323867 /nfs/dbraw/zinc/32/38/67/168323867.db2.gz MSVQQYWGYVAMQH-GXSJLCMTSA-N 0 0 190.246 1.222 10 30 ADEERN C[C@@H](C#N)OC(=O)c1ccccc1N 39083556 168323869 /nfs/dbraw/zinc/32/38/69/168323869.db2.gz YDQCEGDOSQCMKB-ZETCQYMHSA-N 0 0 190.202 1.338 10 30 ADEERN C[C@@H](C#N)N[C@@H]1CC1(C)C 45119194 168323873 /nfs/dbraw/zinc/32/38/73/168323873.db2.gz JDNZNCXWPYELOE-NKWVEPMBSA-N 0 0 138.214 1.287 10 30 ADEERN C[C@@H](C#N)NCc1ccncc1 20177507 168323903 /nfs/dbraw/zinc/32/39/03/168323903.db2.gz KQBDZSWKNHESKM-QMMMGPOBSA-N 0 0 161.208 1.083 10 30 ADEERN C[C@@H](C#N)N[C@@H](CO)c1ccccc1 38292984 168323904 /nfs/dbraw/zinc/32/39/04/168323904.db2.gz KBYKZQPQCRALCF-ONGXEEELSA-N 0 0 190.246 1.222 10 30 ADEERN C[C@@H](C#N)NCc1cccnc1 20177502 168323916 /nfs/dbraw/zinc/32/39/16/168323916.db2.gz WRTFNXJQAKSNGU-QMMMGPOBSA-N 0 0 161.208 1.083 10 30 ADEERN C[C@@H](C#N)N[C@H](C)[C@@H]1CCCO1 43514897 168323930 /nfs/dbraw/zinc/32/39/30/168323930.db2.gz CQNJBTSBMZAZAL-YIZRAAEISA-N 0 0 168.240 1.056 10 30 ADEERN C[C@@H](C#N)Nc1ccccn1 39051833 168323934 /nfs/dbraw/zinc/32/39/34/168323934.db2.gz IWNPEDFREYWPEI-ZETCQYMHSA-N 0 0 147.181 1.406 10 30 ADEERN C[C@@H](C#N)NCc1ccc(F)cc1F 51017199 168323952 /nfs/dbraw/zinc/32/39/52/168323952.db2.gz GAIFAWVQDYSKDX-ZETCQYMHSA-N 0 0 196.200 1.966 10 30 ADEERN C[C@@H](C#N)Oc1ccccc1O 43518006 168323965 /nfs/dbraw/zinc/32/39/65/168323965.db2.gz LWSKYHJFWAYXMG-ZETCQYMHSA-N 0 0 163.176 1.683 10 30 ADEERN C[C@@H](C#N)NC[C@@H]1CCCCO1 43515573 168323968 /nfs/dbraw/zinc/32/39/68/168323968.db2.gz BXFYGRZWCGLLDO-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN C[C@@H](C#N)[S@@](=O)c1ccc(N)cc1 43519330 168323974 /nfs/dbraw/zinc/32/39/74/168323974.db2.gz VCDKKDVFPSLHCE-CPFSXVBKSA-N 0 0 194.259 1.288 10 30 ADEERN C[C@@H](C#N)NC1CCCC1 20177414 168323996 /nfs/dbraw/zinc/32/39/96/168323996.db2.gz WZXMJCCNVRKVJT-ZETCQYMHSA-N 0 0 138.214 1.431 10 30 ADEERN C[C@@H](C#N)NCCc1cccc(F)c1 43514923 168324031 /nfs/dbraw/zinc/32/40/31/168324031.db2.gz NBLHCWSBJDGZID-VIFPVBQESA-N 0 0 192.237 1.870 10 30 ADEERN C[C@@H](C#N)NCCc1ccccc1 20177518 168324041 /nfs/dbraw/zinc/32/40/41/168324041.db2.gz FICPJPHHNJVJRU-JTQLQIEISA-N 0 0 174.247 1.731 10 30 ADEERN C[C@@H](C#N)Nc1ccc2c(c1)OCO2 43514601 168324057 /nfs/dbraw/zinc/32/40/57/168324057.db2.gz DUQPGWVPNUVNOO-ZETCQYMHSA-N 0 0 190.202 1.739 10 30 ADEERN C[C@@H](C#N)OCc1ccco1 43522502 168324080 /nfs/dbraw/zinc/32/40/80/168324080.db2.gz UHZDERMACCPHMG-ZETCQYMHSA-N 0 0 151.165 1.708 10 30 ADEERN C[C@@H](C#N)c1ccc[nH]1 75519923 168324100 /nfs/dbraw/zinc/32/41/00/168324100.db2.gz WSRRGMSVMQKQQI-LURJTMIESA-N 0 0 120.155 1.642 10 30 ADEERN C[C@@H](C#N)NC(C1CC1)C1CC1 43515459 168324112 /nfs/dbraw/zinc/32/41/12/168324112.db2.gz NFJZCTVXPIAXDV-ZETCQYMHSA-N 0 0 164.252 1.677 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1ccccc1 75544939 168324117 /nfs/dbraw/zinc/32/41/17/168324117.db2.gz VGJTVMOMWIKGSG-WCBMZHEXSA-N 0 0 161.204 1.880 10 30 ADEERN C[C@@H](C#N)NCCc1cccs1 20177512 168324120 /nfs/dbraw/zinc/32/41/20/168324120.db2.gz VXJOFLOTUWXUCU-QMMMGPOBSA-N 0 0 180.276 1.792 10 30 ADEERN C[C@@H](C#N)c1ccc(O)c(N)c1 38887012 168324128 /nfs/dbraw/zinc/32/41/28/168324128.db2.gz YOCRMABISPGUSN-LURJTMIESA-N 0 0 162.192 1.601 10 30 ADEERN C[C@@H](C#N)NCCc1ccncc1 43515011 168324132 /nfs/dbraw/zinc/32/41/32/168324132.db2.gz PMGOJCAKWHHNNY-VIFPVBQESA-N 0 0 175.235 1.126 10 30 ADEERN C[C@@H](C#N)Nc1ccc(C(N)=O)cc1 43514255 168324173 /nfs/dbraw/zinc/32/41/73/168324173.db2.gz NYHVQSWRDSSKFS-ZETCQYMHSA-N 0 0 189.218 1.109 10 30 ADEERN C[C@@H](C#N)OCC1CCOCC1 52154338 168324178 /nfs/dbraw/zinc/32/41/78/168324178.db2.gz KSURCQWZFUNOSV-QMMMGPOBSA-N 0 0 169.224 1.342 10 30 ADEERN C[C@@H](C#N)NCc1cccc(F)c1 43514751 168324193 /nfs/dbraw/zinc/32/41/93/168324193.db2.gz SMIIYTAAWSOAHB-QMMMGPOBSA-N 0 0 178.210 1.827 10 30 ADEERN C[C@@H](C#N)NCCc1cccnc1 43515005 168324197 /nfs/dbraw/zinc/32/41/97/168324197.db2.gz JHGWDUAOVCCJMX-VIFPVBQESA-N 0 0 175.235 1.126 10 30 ADEERN C[C@@H](C#N)NC[C@H]1CC=CCC1 45629535 168324229 /nfs/dbraw/zinc/32/42/29/168324229.db2.gz PNLOJMABLDYXRB-UWVGGRQHSA-N 0 0 164.252 1.844 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)c1ccncc1 43514883 168324243 /nfs/dbraw/zinc/32/42/43/168324243.db2.gz VHTGGFGWPHWYAM-IUCAKERBSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@@H](C#N)Oc1cccc(O)c1 43518010 168324256 /nfs/dbraw/zinc/32/42/56/168324256.db2.gz WAOUNIINQQFHIK-ZETCQYMHSA-N 0 0 163.176 1.683 10 30 ADEERN C[C@@H](C#N)OC(=O)c1ccc(N)cc1 47873883 168324265 /nfs/dbraw/zinc/32/42/65/168324265.db2.gz XJEOINJCNUSZFJ-ZETCQYMHSA-N 0 0 190.202 1.338 10 30 ADEERN C[C@@H](C#N)NCCc1ccccc1F 20177523 168324289 /nfs/dbraw/zinc/32/42/89/168324289.db2.gz DHLAPAYQTWNSPA-VIFPVBQESA-N 0 0 192.237 1.870 10 30 ADEERN C[C@@H](C#N)N[C@H](C)C1CC1 43514893 168324292 /nfs/dbraw/zinc/32/42/92/168324292.db2.gz NJBALDLELCMPLJ-NKWVEPMBSA-N 0 0 138.214 1.287 10 30 ADEERN C[C@@H](C#N)OCc1ccc(N)cc1 43513237 168324348 /nfs/dbraw/zinc/32/43/48/168324348.db2.gz OHMYUSONMJRZSC-QMMMGPOBSA-N 0 0 176.219 1.697 10 30 ADEERN C[C@@H](C#N)NC1(CO)CCCCC1 53096792 168324357 /nfs/dbraw/zinc/32/43/57/168324357.db2.gz KSVOZNWOMVJROT-VIFPVBQESA-N 0 0 182.267 1.183 10 30 ADEERN C[C@@H](C#N)NCc1ccc(F)c(F)c1 43515571 168324391 /nfs/dbraw/zinc/32/43/91/168324391.db2.gz ILFRGIIPEMDQAI-ZETCQYMHSA-N 0 0 196.200 1.966 10 30 ADEERN C[C@@H](C#N)OC(=O)c1sccc1N 43519173 168324398 /nfs/dbraw/zinc/32/43/98/168324398.db2.gz UMWPNYYSLAPQKX-YFKPBYRVSA-N 0 0 196.231 1.399 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)Cc1ccco1 43515175 168324407 /nfs/dbraw/zinc/32/44/07/168324407.db2.gz TVGJPVFERHHBSZ-IUCAKERBSA-N 0 0 178.235 1.712 10 30 ADEERN C[C@@H](C#N)OC(=O)c1cccc(N)c1 48484281 168324411 /nfs/dbraw/zinc/32/44/11/168324411.db2.gz VEGWDMCZBDHHGV-ZETCQYMHSA-N 0 0 190.202 1.338 10 30 ADEERN C[C@@H](C#N)Nc1cccnc1 104606840 168324433 /nfs/dbraw/zinc/32/44/33/168324433.db2.gz YFNMIFIMAUNUQJ-ZETCQYMHSA-N 0 0 147.181 1.406 10 30 ADEERN C[C@@H](C#N)NCc1cccc(C#N)c1 43515031 168324443 /nfs/dbraw/zinc/32/44/43/168324443.db2.gz NQRCBADWXQSDLQ-VIFPVBQESA-N 0 0 185.230 1.560 10 30 ADEERN C[C@@H](C#N)Sc1ccc(N)cn1 43516605 168324457 /nfs/dbraw/zinc/32/44/57/168324457.db2.gz LCJUAIAMRVGLGZ-LURJTMIESA-N 0 0 179.248 1.668 10 30 ADEERN C[C@@H](C#N)[S@@](=O)c1ccccc1N 43519283 168324495 /nfs/dbraw/zinc/32/44/95/168324495.db2.gz PQVIXQSSHLZFJE-CPFSXVBKSA-N 0 0 194.259 1.288 10 30 ADEERN C[C@@H](C#N)NCC(F)(F)F 37971124 168324523 /nfs/dbraw/zinc/32/45/23/168324523.db2.gz NUKZFRTUBHMSKF-BYPYZUCNSA-N 0 0 152.119 1.050 10 30 ADEERN C[C@@H](C#N)Oc1cccc(C=O)c1 47873921 168324524 /nfs/dbraw/zinc/32/45/24/168324524.db2.gz NFPGTLSVMOGLRW-QMMMGPOBSA-N 0 0 175.187 1.790 10 30 ADEERN C[C@@H](C#N)Oc1ccccc1CO 43517096 168324534 /nfs/dbraw/zinc/32/45/34/168324534.db2.gz RNYZMJIPZPQXAX-QMMMGPOBSA-N 0 0 177.203 1.470 10 30 ADEERN C[C@@H](C#N)[C@H]1CCC(=O)C1 75525555 168324538 /nfs/dbraw/zinc/32/45/38/168324538.db2.gz IHYSNGQWECCNPI-BQBZGAKWSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H](C#N)c1cccc(N)c1 39652357 168324547 /nfs/dbraw/zinc/32/45/47/168324547.db2.gz MCPQSISLNICHHY-ZETCQYMHSA-N 0 0 146.193 1.896 10 30 ADEERN C[C@@H](C#N)[C@H](O)C(C)(C)C 34621648 168324561 /nfs/dbraw/zinc/32/45/61/168324561.db2.gz MTNDBOANEGFMJS-BQBZGAKWSA-N 0 0 141.214 1.553 10 30 ADEERN C[C@@H](C#N)[C@@H](O)C(C)(C)C 34621650 168324570 /nfs/dbraw/zinc/32/45/70/168324570.db2.gz MTNDBOANEGFMJS-NKWVEPMBSA-N 0 0 141.214 1.553 10 30 ADEERN C[C@@H](C#N)NCC(C)(C)C 43515242 168324587 /nfs/dbraw/zinc/32/45/87/168324587.db2.gz BFQSGNVIICIAJV-ZETCQYMHSA-N 0 0 140.230 1.534 10 30 ADEERN C[C@@H](C#N)NCC[C@@H]1CCCO1 43515203 168324592 /nfs/dbraw/zinc/32/45/92/168324592.db2.gz WAPUABAQAWEGCX-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN C[C@@H](C#N)N[C@H](C)c1cccnc1 43514877 168324611 /nfs/dbraw/zinc/32/46/11/168324611.db2.gz ITKFITRNTKUTCH-DTWKUNHWSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)[C@@H]1CCCO1 43514895 168324616 /nfs/dbraw/zinc/32/46/16/168324616.db2.gz CQNJBTSBMZAZAL-CIUDSAMLSA-N 0 0 168.240 1.056 10 30 ADEERN C[C@@H](C#N)n1ncc2ccc(N)cc21 43515654 168324824 /nfs/dbraw/zinc/32/48/24/168324824.db2.gz WMYROGRBADPTKE-ZETCQYMHSA-N 0 0 186.218 1.703 10 30 ADEERN C[C@@H](C#N)c1ccncn1 82410958 168325026 /nfs/dbraw/zinc/32/50/26/168325026.db2.gz DEOSAHUMJNRADS-LURJTMIESA-N 0 0 133.154 1.104 10 30 ADEERN C[C@@H](C#N)c1cnc2ccccn12 31935535 168325085 /nfs/dbraw/zinc/32/50/85/168325085.db2.gz OJROOQWWGUFZFO-QMMMGPOBSA-N 0 0 171.203 1.961 10 30 ADEERN C[C@@H](C(=O)CC#N)C1CC1 21410371 168325112 /nfs/dbraw/zinc/32/51/12/168325112.db2.gz TUCBFGZFJZULGP-ZCFIWIBFSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H](C#N)c1cnn(C)c1 44496813 168325265 /nfs/dbraw/zinc/32/52/65/168325265.db2.gz RMPQDHVVGPWFTQ-LURJTMIESA-N 0 0 135.170 1.047 10 30 ADEERN C[C@@H](C#N)n1ccc(C(F)(F)F)n1 43522493 168325710 /nfs/dbraw/zinc/32/57/10/168325710.db2.gz VQINQTNTRCXVFQ-YFKPBYRVSA-N 0 0 189.140 1.986 10 30 ADEERN C[C@@H](C#N)n1cccc1 39073459 168326034 /nfs/dbraw/zinc/32/60/34/168326034.db2.gz GMILVEFNXFXKGJ-ZETCQYMHSA-N 0 0 120.155 1.573 10 30 ADEERN C[C@@H](C#N)n1cc(Cl)cn1 43522466 168326191 /nfs/dbraw/zinc/32/61/91/168326191.db2.gz NKAXVVNDUQAOAI-YFKPBYRVSA-N 0 0 155.588 1.621 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1cnccc1C 135559845 343965482 /nfs/dbraw/zinc/96/54/82/343965482.db2.gz NZXWFCAZNDZJJV-GXSJLCMTSA-N 0 0 190.246 1.973 10 30 ADEERN C[C@@H](C#N)c1cccn1C 34596211 168326397 /nfs/dbraw/zinc/32/63/97/168326397.db2.gz ZFJMNHMNQGMJRH-ZETCQYMHSA-N 0 0 134.182 1.652 10 30 ADEERN C[C@@H](C#N)n1nnc2ccccc21 5362307 168326486 /nfs/dbraw/zinc/32/64/86/168326486.db2.gz NQFBWAWGSFTRBA-ZETCQYMHSA-N 0 0 172.191 1.516 10 30 ADEERN C[C@@H](C(N)=S)c1cccc(C#N)c1 83341584 168330481 /nfs/dbraw/zinc/33/04/81/168330481.db2.gz IERHRFUEGABGBY-SSDOTTSWSA-N 0 0 190.271 1.948 10 30 ADEERN C[C@@H](CC#N)C(=O)NC1CCCCC1 49811376 168330684 /nfs/dbraw/zinc/33/06/84/168330684.db2.gz OWUQPSFZVULYMZ-VIFPVBQESA-N 0 0 194.278 1.985 10 30 ADEERN C[C@@H](CC#N)C(=O)c1cnn(C)c1 48258952 168330753 /nfs/dbraw/zinc/33/07/53/168330753.db2.gz BCSWQSRKXVKLKC-ZETCQYMHSA-N 0 0 177.207 1.153 10 30 ADEERN C[C@@H](CC#N)N(C)C1CC1 21404955 168330768 /nfs/dbraw/zinc/33/07/68/168330768.db2.gz IAGQGJSNOXHMPC-ZETCQYMHSA-N 0 0 138.214 1.383 10 30 ADEERN C[C@@H](C=O)CC1CC1 8243638 168330774 /nfs/dbraw/zinc/33/07/74/168330774.db2.gz NOQCSSAEKDLHCI-ZCFIWIBFSA-N 0 0 112.172 1.622 10 30 in-vivo ADEERN C[C@@H](C=O)NC(=O)c1ccccc1 75567376 168330783 /nfs/dbraw/zinc/33/07/83/168330783.db2.gz VTDMSEOCDADRFU-QMMMGPOBSA-N 0 0 177.203 1.004 10 30 ADEERN C[C@@H](C=O)N1Cc2ccccc2C1 105590767 168330864 /nfs/dbraw/zinc/33/08/64/168330864.db2.gz VLNOLDIEZPLZQS-VIFPVBQESA-N 0 0 175.231 1.590 10 30 ADEERN CCN(c1cnccc1C#N)C1CC1 135591327 343966014 /nfs/dbraw/zinc/96/60/14/343966014.db2.gz SHFBYPYOERSNOK-UHFFFAOYSA-N 0 0 187.246 1.942 10 30 ADEERN C[C@@H](C=O)c1ccc2c(c1)OCCO2 32008517 168330890 /nfs/dbraw/zinc/33/08/90/168330890.db2.gz RBYBSIPEXYRFEO-QMMMGPOBSA-N 0 0 192.214 1.760 10 30 ADEERN C[C@@H](C=O)O[C@H]1CCCCO1 34566990 168330916 /nfs/dbraw/zinc/33/09/16/168330916.db2.gz QKUHRTGCQROYPJ-YUMQZZPRSA-N 0 0 158.197 1.117 10 30 ADEERN COC[C@@H](C)Nc1cnccc1C#N 135587202 343966015 /nfs/dbraw/zinc/96/60/15/343966015.db2.gz HNBUYNIUSBIUGJ-MRVPVSSYSA-N 0 0 191.234 1.400 10 30 ADEERN C[C@@H](C=O)Cc1nnn2ccccc12 82390945 168330984 /nfs/dbraw/zinc/33/09/84/168330984.db2.gz OMHHRQXPMMZNBK-MRVPVSSYSA-N 0 0 189.218 1.107 10 30 ADEERN C[C@@H](CC#N)C(=O)N1CCCCCC1 49811380 168330997 /nfs/dbraw/zinc/33/09/97/168330997.db2.gz BYKDAUJVRQBMCI-JTQLQIEISA-N 0 0 194.278 1.939 10 30 ADEERN C[C@@H](C=O)c1ccccc1O 34075526 168331057 /nfs/dbraw/zinc/33/10/57/168331057.db2.gz VNSRQZATTBKABD-ZETCQYMHSA-N 0 0 150.177 1.695 10 30 ADEERN C[C@@H](C=O)c1ccco1 34288504 168331070 /nfs/dbraw/zinc/33/10/70/168331070.db2.gz QPMAUUXGRDVDOB-LURJTMIESA-N 0 0 124.139 1.582 10 30 ADEERN C[C@@H](CC#N)C(=O)N1CCCC1 49804858 168331088 /nfs/dbraw/zinc/33/10/88/168331088.db2.gz WIAZDEPVHQQCCL-QMMMGPOBSA-N 0 0 166.224 1.159 10 30 ADEERN C[C@@H](C=O)CCCC=O 34226444 168331125 /nfs/dbraw/zinc/33/11/25/168331125.db2.gz NICDGFIIDLQPAF-SSDOTTSWSA-N 0 0 128.171 1.191 10 30 ADEERN C[C@@H](C=O)c1ccc2c(c1)OCO2 36156323 168331209 /nfs/dbraw/zinc/33/12/09/168331209.db2.gz BDZRBKJYISTLQO-ZETCQYMHSA-N 0 0 178.187 1.718 10 30 ADEERN C[C@@H](C=O)Cc1ccc(O)cc1 39199681 168331281 /nfs/dbraw/zinc/33/12/81/168331281.db2.gz JNOAQHZAVMFEAN-MRVPVSSYSA-N 0 0 164.204 1.770 10 30 ADEERN C[C@@H](C=O)C(=O)OC(C)(C)C 75543601 168331336 /nfs/dbraw/zinc/33/13/36/168331336.db2.gz ROEQYBALNIBAMD-LURJTMIESA-N 0 0 158.197 1.163 10 30 ADEERN C[C@@H](CC#N)C(=O)C1CCOCC1 52175995 168331347 /nfs/dbraw/zinc/33/13/47/168331347.db2.gz GLOHOOBFGLLMLA-QMMMGPOBSA-N 0 0 181.235 1.532 10 30 ADEERN C[C@@H](C=O)N(O)c1ccccc1 90645636 168331369 /nfs/dbraw/zinc/33/13/69/168331369.db2.gz BHQQRQHNIMOCPY-QMMMGPOBSA-N 0 0 165.192 1.470 10 30 ADEERN C[C@@H](C=O)c1ccc(O)cc1 39427235 168331400 /nfs/dbraw/zinc/33/14/00/168331400.db2.gz VMXOQOUYEKCFIG-ZETCQYMHSA-N 0 0 150.177 1.695 10 30 ADEERN C[C@@H](CC#N)C1OCCCO1 49804613 168331492 /nfs/dbraw/zinc/33/14/92/168331492.db2.gz UPDXGSZIEXEFGX-ZETCQYMHSA-N 0 0 155.197 1.299 10 30 ADEERN C[C@@H](C=O)Cn1cccc1 39078322 168331548 /nfs/dbraw/zinc/33/15/48/168331548.db2.gz JNVLMKOESWKNCZ-MRVPVSSYSA-N 0 0 137.182 1.323 10 30 ADEERN C[C@@H](CC#N)C(=O)N1CCCCC1 49805639 168331607 /nfs/dbraw/zinc/33/16/07/168331607.db2.gz NJUHAIDOAXBCLQ-VIFPVBQESA-N 0 0 180.251 1.549 10 30 ADEERN C[C@@H](C=O)[C@H]1CCCO1 75522892 168331684 /nfs/dbraw/zinc/33/16/84/168331684.db2.gz VJUCWTNVCGKICV-NKWVEPMBSA-N 0 0 128.171 1.000 10 30 ADEERN C[C@@H](C=O)c1ccc2c(c1)COC2=O 222919543 168331723 /nfs/dbraw/zinc/33/17/23/168331723.db2.gz CHMRTVBRSYYEEX-ZETCQYMHSA-N 0 0 190.198 1.659 10 30 ADEERN C[C@@H](C=O)c1ccccn1 38281994 168331761 /nfs/dbraw/zinc/33/17/61/168331761.db2.gz JRVRZALNDCUKBN-ZETCQYMHSA-N 0 0 135.166 1.384 10 30 ADEERN C[C@@H](CC#N)C(=O)NC(C)(C)C 49804911 168331763 /nfs/dbraw/zinc/33/17/63/168331763.db2.gz ZQLHROGDDMXWHF-ZETCQYMHSA-N 0 0 168.240 1.451 10 30 ADEERN C[C@@H](C=O)[C@@H]1CCCCC12OCCO2 62720504 168331778 /nfs/dbraw/zinc/33/17/78/168331778.db2.gz UBNNFHBJDLVUQW-UWVGGRQHSA-N 0 0 198.262 1.755 10 30 ADEERN C[C@@H](C=O)[C@@H]1CCCO1 75522887 168331798 /nfs/dbraw/zinc/33/17/98/168331798.db2.gz VJUCWTNVCGKICV-BQBZGAKWSA-N 0 0 128.171 1.000 10 30 ADEERN C[C@@H](C=O)COc1ccccc1 34165664 168331827 /nfs/dbraw/zinc/33/18/27/168331827.db2.gz YKGUQPOHNLIDNF-VIFPVBQESA-N 0 0 164.204 1.900 10 30 ADEERN C[C@@H](C=O)Oc1ccccc1 36466231 168331836 /nfs/dbraw/zinc/33/18/36/168331836.db2.gz WIYQCLDTSROCTN-QMMMGPOBSA-N 0 0 150.177 1.653 10 30 in-vitro ADEERN C[C@@H](C1CC1)n1ncc(C#N)c1N 40931917 168331847 /nfs/dbraw/zinc/33/18/47/168331847.db2.gz MTSVXRUGKPMBDB-LURJTMIESA-N 0 0 176.223 1.308 10 30 ADEERN C[C@@H](C=O)Cc1ccco1 34200349 168331848 /nfs/dbraw/zinc/33/18/48/168331848.db2.gz YAGPPNJSFAGJHO-SSDOTTSWSA-N 0 0 138.166 1.657 10 30 ADEERN C[C@@H](C=O)[C@@H](C)n1cccc1 39080174 168331853 /nfs/dbraw/zinc/33/18/53/168331853.db2.gz OOTCMMHUDDUCLP-DTWKUNHWSA-N 0 0 151.209 1.884 10 30 ADEERN C[C@@H](C=O)[C@H]1CCCCC12OCCO2 62720509 168331868 /nfs/dbraw/zinc/33/18/68/168331868.db2.gz UBNNFHBJDLVUQW-VHSXEESVSA-N 0 0 198.262 1.755 10 30 ADEERN C[C@@H](C=O)[C@H]1CCCCO1 75528633 168331916 /nfs/dbraw/zinc/33/19/16/168331916.db2.gz TUMJYPMVBWWGBD-JGVFFNPUSA-N 0 0 142.198 1.391 10 30 ADEERN C[C@@H](C=O)[C@H]1COc2ccccc21 82398808 168331979 /nfs/dbraw/zinc/33/19/79/168331979.db2.gz YPRPXWSYRGUJPV-WCBMZHEXSA-N 0 0 176.215 1.998 10 30 ADEERN C[C@@H](C=O)COC(C)(C)C 39419180 168332061 /nfs/dbraw/zinc/33/20/61/168332061.db2.gz LJQSELUIZOLLPW-ZETCQYMHSA-N 0 0 144.214 1.637 10 30 ADEERN C[C@@H](C=O)[C@@H]1CCCCO1 75528626 168332081 /nfs/dbraw/zinc/33/20/81/168332081.db2.gz TUMJYPMVBWWGBD-YUMQZZPRSA-N 0 0 142.198 1.391 10 30 ADEERN C[C@@H](CC#N)C(=O)NCc1ccco1 49806848 168332092 /nfs/dbraw/zinc/33/20/92/168332092.db2.gz ZEOVIXIAKRKUFJ-QMMMGPOBSA-N 0 0 192.218 1.446 10 30 ADEERN C[C@@H](C=O)[C@H]1C=CCC1 62715159 168332107 /nfs/dbraw/zinc/33/21/07/168332107.db2.gz BCBYUCYXUFGDKT-YUMQZZPRSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@@H](C1CC1)N(C)CC#N 21404918 168332115 /nfs/dbraw/zinc/33/21/15/168332115.db2.gz XIFVODPIHWNZTE-ZETCQYMHSA-N 0 0 138.214 1.240 10 30 ADEERN C[C@@H](CC#N)N(C)C[C@@H](C)C#N 42324869 168332173 /nfs/dbraw/zinc/33/21/73/168332173.db2.gz SZCRNMWFGWXUTD-IUCAKERBSA-N 0 0 165.240 1.380 10 30 ADEERN C[C@@H](C=O)C[C@@H](C)C=O 34200017 168332202 /nfs/dbraw/zinc/33/22/02/168332202.db2.gz RQYNDQAKDFMHAQ-RNFRBKRXSA-N 0 0 128.171 1.047 10 30 ADEERN C[C@@H](C=O)Cc1ccc(C#N)cc1 75563532 168332214 /nfs/dbraw/zinc/33/22/14/168332214.db2.gz MBKSXWMMADOYPO-SECBINFHSA-N 0 0 173.215 1.936 10 30 ADEERN C[C@@H](C=O)c1cccnc1 39050871 168332231 /nfs/dbraw/zinc/33/22/31/168332231.db2.gz NJWWQJFGEAYZPN-ZETCQYMHSA-N 0 0 135.166 1.384 10 30 ADEERN C[C@@H](CC#N)C(=O)c1ccccn1 33426621 168332261 /nfs/dbraw/zinc/33/22/61/168332261.db2.gz NTSYBNVFSBYIEQ-QMMMGPOBSA-N 0 0 174.203 1.814 10 30 ADEERN C[C@@H](CC#N)C(=O)C1CC1 21416119 168332267 /nfs/dbraw/zinc/33/22/67/168332267.db2.gz KUQDZLQWUJARSM-LURJTMIESA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H](CC#N)C(=O)c1cccnc1 33426623 168332276 /nfs/dbraw/zinc/33/22/76/168332276.db2.gz OEWBBLNTUKXFNK-QMMMGPOBSA-N 0 0 174.203 1.814 10 30 ADEERN C[C@@H](C=O)n1cccc1 39073721 168332378 /nfs/dbraw/zinc/33/23/78/168332378.db2.gz PLVVVRGZOHMSNO-ZETCQYMHSA-N 0 0 123.155 1.248 10 30 ADEERN C[C@@H](CC#N)C(=O)c1ccncc1 33426625 168332425 /nfs/dbraw/zinc/33/24/25/168332425.db2.gz VLXYOTYTSUALMW-QMMMGPOBSA-N 0 0 174.203 1.814 10 30 ADEERN C[C@@H](C=O)[C@@H]1COc2ccccc21 82398806 168332517 /nfs/dbraw/zinc/33/25/17/168332517.db2.gz YPRPXWSYRGUJPV-WPRPVWTQSA-N 0 0 176.215 1.998 10 30 ADEERN C[C@@H](C=O)c1cccc(C#N)c1 21988568 168332534 /nfs/dbraw/zinc/33/25/34/168332534.db2.gz VURVGWGPMDJOFI-QMMMGPOBSA-N 0 0 159.188 1.861 10 30 ADEERN C[C@@H](CC#N)C(=O)NC1CCCC1 49805637 168332543 /nfs/dbraw/zinc/33/25/43/168332543.db2.gz NSBNSDKRYHZSCT-QMMMGPOBSA-N 0 0 180.251 1.595 10 30 ADEERN C[C@@H](C=O)[C@@H]1C=CCC1 62715163 168332587 /nfs/dbraw/zinc/33/25/87/168332587.db2.gz BCBYUCYXUFGDKT-JGVFFNPUSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@@H](C=O)O[C@@H]1CCCCO1 34566986 168332610 /nfs/dbraw/zinc/33/26/10/168332610.db2.gz QKUHRTGCQROYPJ-JGVFFNPUSA-N 0 0 158.197 1.117 10 30 ADEERN C[C@@H](CC#N)NC(=O)N1CC[C@@H](C)C1 334454544 168332870 /nfs/dbraw/zinc/33/28/70/168332870.db2.gz FJUJDZUHBQODCY-BDAKNGLRSA-N 0 0 195.266 1.340 10 30 ADEERN C[C@@H](CC#N)N(CCC#N)C1CC1 42531183 168332873 /nfs/dbraw/zinc/33/28/73/168332873.db2.gz QCLJGXLGZBWVSU-VIFPVBQESA-N 0 0 177.251 1.667 10 30 ADEERN C[C@@H](CC#N)[C@H]1CCCC1=O 76589203 168332885 /nfs/dbraw/zinc/33/28/85/168332885.db2.gz YDGOINVXBXPAMI-JGVFFNPUSA-N 0 0 151.209 1.905 10 30 ADEERN C[C@@H](CC#N)[C@@H](O)c1cccc(O)c1 49806665 168332910 /nfs/dbraw/zinc/33/29/10/168332910.db2.gz SWDKBWJUMUTRCS-GZMMTYOYSA-N 0 0 191.230 1.975 10 30 ADEERN C[C@@H](CC#N)SCCO 48247908 168332952 /nfs/dbraw/zinc/33/29/52/168332952.db2.gz UYWGQCVZGOLJJV-LURJTMIESA-N 0 0 145.227 1.014 10 30 ADEERN C[C@@H](CC#N)NC(=O)[C@@H]1C[C@@H]1C 50337225 168332988 /nfs/dbraw/zinc/33/29/88/168332988.db2.gz HTCITGWYCIRLIK-BIIVOSGPSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@@H](CC#N)N1CCOC(C)(C)C1 48246892 168333046 /nfs/dbraw/zinc/33/30/46/168333046.db2.gz GSFZNJDCFYMQNY-VIFPVBQESA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H](CC#N)Oc1ccc(N)cc1 38055875 168333074 /nfs/dbraw/zinc/33/30/74/168333074.db2.gz QPJKMTZBZDTECI-QMMMGPOBSA-N 0 0 176.219 1.950 10 30 ADEERN C[C@@H](CC#N)Sc1cnn(C)c1 42406159 168333117 /nfs/dbraw/zinc/33/31/17/168333117.db2.gz QLZZQLDNNRBDON-ZETCQYMHSA-N 0 0 181.264 1.814 10 30 ADEERN C[C@@H](CC#N)Sc1nc[nH]n1 48247613 168333158 /nfs/dbraw/zinc/33/31/58/168333158.db2.gz RSHRZHZTYCFYCH-YFKPBYRVSA-N 0 0 168.225 1.199 10 30 ADEERN C[C@@H](CC#N)[C@@H](O)c1cccnc1 49805325 168333211 /nfs/dbraw/zinc/33/32/11/168333211.db2.gz RKLKPSXTXONXGC-WCBMZHEXSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](CC#N)[C@@H]1CCCC1=O 76589200 168333229 /nfs/dbraw/zinc/33/32/29/168333229.db2.gz YDGOINVXBXPAMI-YUMQZZPRSA-N 0 0 151.209 1.905 10 30 ADEERN C[C@@H](CC#N)[C@H](O)c1ccccn1 49805315 168333274 /nfs/dbraw/zinc/33/32/74/168333274.db2.gz UJROCTUGSBAYTE-WPRPVWTQSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](CC#N)Sc1nccc(=O)[nH]1 48247807 168333334 /nfs/dbraw/zinc/33/33/34/168333334.db2.gz NUXVCNRVJRFJQH-LURJTMIESA-N 0 0 195.247 1.164 10 30 ADEERN C[C@@H](CC#N)[C@@H](O)c1ccc(O)cc1 49806657 168333346 /nfs/dbraw/zinc/33/33/46/168333346.db2.gz GRKLGKMIMSMLHS-GZMMTYOYSA-N 0 0 191.230 1.975 10 30 ADEERN C[C@@H](CC#N)[C@H](O)c1cccnc1 49805323 168333405 /nfs/dbraw/zinc/33/34/05/168333405.db2.gz RKLKPSXTXONXGC-WPRPVWTQSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](CC#N)[C@@H](O)c1ccco1 49804818 168333417 /nfs/dbraw/zinc/33/34/17/168333417.db2.gz LRDVHHYFDRESER-IONNQARKSA-N 0 0 165.192 1.863 10 30 ADEERN C[C@@H](CC#N)Sc1nncs1 48247746 168333454 /nfs/dbraw/zinc/33/34/54/168333454.db2.gz GKEYMCIQEMPWQO-YFKPBYRVSA-N 0 0 185.277 1.932 10 30 ADEERN C[C@@H](CC#N)[C@H](O)c1ccco1 49804816 168333520 /nfs/dbraw/zinc/33/35/20/168333520.db2.gz LRDVHHYFDRESER-CBAPKCEASA-N 0 0 165.192 1.863 10 30 ADEERN C[C@@H](CC#N)[C@@H](O)c1ccccn1 49805317 168333532 /nfs/dbraw/zinc/33/35/32/168333532.db2.gz UJROCTUGSBAYTE-WCBMZHEXSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](CC#N)NCC(F)(F)F 37871303 168333546 /nfs/dbraw/zinc/33/35/46/168333546.db2.gz MUDMFUCKAOOQHF-YFKPBYRVSA-N 0 0 166.146 1.440 10 30 ADEERN C[C@@H](CC#N)N1CCSCC1 48246623 168333615 /nfs/dbraw/zinc/33/36/15/168333615.db2.gz XHZGBNXQWFGGFN-QMMMGPOBSA-N 0 0 170.281 1.337 10 30 ADEERN C[C@@H](CC#N)Sc1ncccn1 48247764 168333678 /nfs/dbraw/zinc/33/36/78/168333678.db2.gz FKFAROXDDQMLAO-ZETCQYMHSA-N 0 0 179.248 1.871 10 30 ADEERN C[C@@H](CC#N)N1CCOC[C@@H]1C 48246805 168333750 /nfs/dbraw/zinc/33/37/50/168333750.db2.gz FOWBUZMJMXRMNW-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@@H](CC#N)[C@@H](O)c1ccncc1 49805333 168333789 /nfs/dbraw/zinc/33/37/89/168333789.db2.gz XUBFZXBXTLKJIN-WCBMZHEXSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](CC#N)NCc1ccc(C#N)cc1 37749128 168333800 /nfs/dbraw/zinc/33/38/00/168333800.db2.gz MDRXVZPGPYJCLA-JTQLQIEISA-N 0 0 199.257 1.950 10 30 ADEERN C[C@@H](CC#N)n1cc([N+](=O)[O-])cn1 26547514 168333865 /nfs/dbraw/zinc/33/38/65/168333865.db2.gz ZRZHDNCKENEUFR-LURJTMIESA-N 0 0 180.167 1.266 10 30 ADEERN C[C@@H](CC#N)N1CCOCC1(C)C 42462095 168333916 /nfs/dbraw/zinc/33/39/16/168333916.db2.gz DFKWWSLOWONXKW-VIFPVBQESA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H](CC#N)n1cccc1 39078122 168333922 /nfs/dbraw/zinc/33/39/22/168333922.db2.gz BQRYAWMCOLNCRS-QMMMGPOBSA-N 0 0 134.182 1.963 10 30 ADEERN C=C(C)CN(C)c1cnc(C#N)cn1 135591836 343966022 /nfs/dbraw/zinc/96/60/22/343966022.db2.gz IYSVEUVROPBOOF-UHFFFAOYSA-N 0 0 188.234 1.361 10 30 ADEERN C[C@@H](CC#N)n1ccnc1 48246956 168334272 /nfs/dbraw/zinc/33/42/72/168334272.db2.gz BBOKGZCPVVZAIK-ZETCQYMHSA-N 0 0 135.170 1.358 10 30 ADEERN C[C@@H](CC#N)[C@H](O)c1ccc(O)cc1 49806655 168334288 /nfs/dbraw/zinc/33/42/88/168334288.db2.gz GRKLGKMIMSMLHS-KWQFWETISA-N 0 0 191.230 1.975 10 30 ADEERN C[C@@H](CC#N)Sc1nncn1C 48247710 168334397 /nfs/dbraw/zinc/33/43/97/168334397.db2.gz LAKQFSDAAIIIKB-LURJTMIESA-N 0 0 182.252 1.209 10 30 ADEERN C[C@@H](CC#N)[C@H](O)c1cccc(O)c1 49806663 168334432 /nfs/dbraw/zinc/33/44/32/168334432.db2.gz SWDKBWJUMUTRCS-KWQFWETISA-N 0 0 191.230 1.975 10 30 ADEERN C[C@@H](CC#N)Sc1nccn1C 48247595 168334436 /nfs/dbraw/zinc/33/44/36/168334436.db2.gz MTXTYMRAGFNAHQ-ZETCQYMHSA-N 0 0 181.264 1.814 10 30 ADEERN C[C@@H](CC#N)Oc1cccc(N)c1 38055342 168334470 /nfs/dbraw/zinc/33/44/70/168334470.db2.gz AXSBSTDAWKJKIS-QMMMGPOBSA-N 0 0 176.219 1.950 10 30 ADEERN C[C@@H](CC#N)NC(=O)[C@H]1C[C@@H]1C 50337219 168334501 /nfs/dbraw/zinc/33/45/01/168334501.db2.gz HTCITGWYCIRLIK-FXQIFTODSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@@H](CC#N)N1C(=O)CCCCC1=O 48247004 168334527 /nfs/dbraw/zinc/33/45/27/168334527.db2.gz QZBYLVYYJKPYRW-QMMMGPOBSA-N 0 0 194.234 1.218 10 30 ADEERN C[C@@H](CC#N)NCc1ccco1 37871295 168334601 /nfs/dbraw/zinc/33/46/01/168334601.db2.gz GZTHDYAUJFFSGY-QMMMGPOBSA-N 0 0 164.208 1.671 10 30 ADEERN C[C@@H](CC#N)[C@H](O)c1ccncc1 49805331 168334652 /nfs/dbraw/zinc/33/46/52/168334652.db2.gz XUBFZXBXTLKJIN-WPRPVWTQSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@@H](CC#N)n1ccc([N+](=O)[O-])n1 26547520 168334697 /nfs/dbraw/zinc/33/46/97/168334697.db2.gz OFBKFYQJLNKPTH-LURJTMIESA-N 0 0 180.167 1.266 10 30 ADEERN C[C@@H](CC=O)CO[C@@H]1CCCCO1 38996260 168335639 /nfs/dbraw/zinc/33/56/39/168335639.db2.gz CSDPTDSQXVUMRM-VHSXEESVSA-N 0 0 186.251 1.755 10 30 ADEERN C[C@@H](CC(N)=O)c1ccc(C#N)cc1 75578645 168336149 /nfs/dbraw/zinc/33/61/49/168336149.db2.gz YGRMZZASDMLUKX-QMMMGPOBSA-N 0 0 188.230 1.537 10 30 ADEERN C[C@@H](CC=O)C(=O)C(C)(C)C 75542741 168336254 /nfs/dbraw/zinc/33/62/54/168336254.db2.gz RTQBJVWBWKZNDK-ZETCQYMHSA-N 0 0 156.225 1.827 10 30 ADEERN C[C@@H](CC=O)Cc1cncs1 75558000 168336550 /nfs/dbraw/zinc/33/65/50/168336550.db2.gz FHOQHFCPGLETJX-ZETCQYMHSA-N 0 0 169.249 1.911 10 30 ADEERN C[C@@H](CC=O)CO[C@H]1CCCCO1 38996261 168336582 /nfs/dbraw/zinc/33/65/82/168336582.db2.gz CSDPTDSQXVUMRM-UWVGGRQHSA-N 0 0 186.251 1.755 10 30 ADEERN C[C@@H](CC=O)O[C@H]1CCCCO1 34434472 168336620 /nfs/dbraw/zinc/33/66/20/168336620.db2.gz LTDOPTVIIUBRNB-IUCAKERBSA-N 0 0 172.224 1.507 10 30 ADEERN C[C@@H](CCC(=O)[O-])[N@H+](C)CCC#N 50956416 168336673 /nfs/dbraw/zinc/33/66/73/168336673.db2.gz GUJIIFYJDBQUOS-QMMMGPOBSA-N 0 0 184.239 1.085 10 30 ADEERN C[C@@H](CC=O)[C@@H]1CCCCC1=O 34157686 168336692 /nfs/dbraw/zinc/33/66/92/168336692.db2.gz XXMFVRKZUQUMMU-IUCAKERBSA-N 0 0 168.236 1.971 10 30 ADEERN C[C@@H](CC=O)c1cnco1 75526808 168336762 /nfs/dbraw/zinc/33/67/62/168336762.db2.gz RFEGLGWZGOHDFH-LURJTMIESA-N 0 0 139.154 1.367 10 30 ADEERN C[C@@H](CC=O)O[C@@H]1CCCCO1 34434469 168336987 /nfs/dbraw/zinc/33/69/87/168336987.db2.gz LTDOPTVIIUBRNB-DTWKUNHWSA-N 0 0 172.224 1.507 10 30 ADEERN C[C@@H](CC=O)c1cccnc1 39274827 168337226 /nfs/dbraw/zinc/33/72/26/168337226.db2.gz FDEFZCIZYKHQDV-QMMMGPOBSA-N 0 0 149.193 1.774 10 30 ADEERN C[C@@H](CC=O)[C@H]1CCCCC1=O 34157688 168337450 /nfs/dbraw/zinc/33/74/50/168337450.db2.gz XXMFVRKZUQUMMU-DTWKUNHWSA-N 0 0 168.236 1.971 10 30 ADEERN C[C@@H](CC=O)Cc1nccs1 75557991 168337866 /nfs/dbraw/zinc/33/78/66/168337866.db2.gz ZLNMUHHCIDMOBW-ZETCQYMHSA-N 0 0 169.249 1.911 10 30 ADEERN C[C@@H]1CCC2=CC(=O)CCN21 135691307 343966590 /nfs/dbraw/zinc/96/65/90/343966590.db2.gz UEUHCIQTMGBNHB-SSDOTTSWSA-N 0 0 151.209 1.327 10 30 ADEERN C[C@H](C=O)C[C@H]1CCCO1 135689610 343966600 /nfs/dbraw/zinc/96/66/00/343966600.db2.gz AOYQNACSFNXWTR-JGVFFNPUSA-N 0 0 142.198 1.391 10 30 ADEERN C[C@@H](Cc1ccc(F)cc1)NCC#N 62052819 168351995 /nfs/dbraw/zinc/35/19/95/168351995.db2.gz KAXFRUWGSVUOBP-VIFPVBQESA-N 0 0 192.237 1.870 10 30 ADEERN C[C@@H](CO)Nc1ccccc1C#N 35606893 168352709 /nfs/dbraw/zinc/35/27/09/168352709.db2.gz LYSWCXMQSCDHAA-QMMMGPOBSA-N 0 0 176.219 1.351 10 30 ADEERN C[C@@H](Cc1ccc(C#N)cc1)[N+](=O)[O-] 2579011 168352751 /nfs/dbraw/zinc/35/27/51/168352751.db2.gz UQDJOFISCNGZGG-QMMMGPOBSA-N 0 0 190.202 1.766 10 30 ADEERN C[C@@H](Cc1ccco1)NCC#N 38093135 168354177 /nfs/dbraw/zinc/35/41/77/168354177.db2.gz KNAOAAZQLQJWDF-QMMMGPOBSA-N 0 0 164.208 1.324 10 30 ADEERN C[C@@H](Cc1ccccc1)NCC#N 37623996 168354228 /nfs/dbraw/zinc/35/42/28/168354228.db2.gz LLBBIHZNOKVWPF-JTQLQIEISA-N 0 0 174.247 1.731 10 30 in-vitro ADEERN C[C@@H](Cc1cccc(C#N)c1)[N+](=O)[O-] 2578993 168354376 /nfs/dbraw/zinc/35/43/76/168354376.db2.gz ZVLFBQQUGWWCGY-QMMMGPOBSA-N 0 0 190.202 1.766 10 30 ADEERN C[C@@H](Cc1ccco1)N[C@H](C)C#N 43515177 168354746 /nfs/dbraw/zinc/35/47/46/168354746.db2.gz TVGJPVFERHHBSZ-DTWKUNHWSA-N 0 0 178.235 1.712 10 30 ADEERN C[C@@H](Cc1ccccc1C#N)[N+](=O)[O-] 2519328 168354941 /nfs/dbraw/zinc/35/49/41/168354941.db2.gz OKKSCVUDARYHDM-QMMMGPOBSA-N 0 0 190.202 1.766 10 30 ADEERN C[C@@H](Cc1ccsc1)NCC#N 49182427 168355063 /nfs/dbraw/zinc/35/50/63/168355063.db2.gz LBLOUZDVXVAEHE-QMMMGPOBSA-N 0 0 180.276 1.792 10 30 ADEERN Cc1cc2c(cc1N)N(CC#N)CC2 135494123 343964211 /nfs/dbraw/zinc/96/42/11/343964211.db2.gz QSEDPZDKIJUTAF-UHFFFAOYSA-N 0 0 187.246 1.463 10 30 ADEERN C[C@@H](NC(=O)C(C)(C)C#N)C1CC1 44351224 168373474 /nfs/dbraw/zinc/37/34/74/168373474.db2.gz USVSTJKDNVIGAL-SSDOTTSWSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@@H](NC(=O)CC#N)c1ccncc1 35693847 168376746 /nfs/dbraw/zinc/37/67/46/168376746.db2.gz YNFVYDWNDQLWAV-MRVPVSSYSA-N 0 0 189.218 1.172 10 30 ADEERN C[C@@H](NC(=O)CC#N)c1ccco1 35739523 168377670 /nfs/dbraw/zinc/37/76/70/168377670.db2.gz UCRBVURIENVBNW-SSDOTTSWSA-N 0 0 178.191 1.370 10 30 ADEERN C[C@@H](NCC#N)c1cccs1 35206882 168378474 /nfs/dbraw/zinc/37/84/74/168378474.db2.gz OEAJGKGEBHBCLR-SSDOTTSWSA-N 0 0 166.249 1.922 10 30 ADEERN C[C@@H](NCC#N)c1ccco1 35206986 168378789 /nfs/dbraw/zinc/37/87/89/168378789.db2.gz APNDZCOSVFQVJO-SSDOTTSWSA-N 0 0 150.181 1.454 10 30 ADEERN C[C@@H](NCC#N)c1ccncc1 35693457 168378986 /nfs/dbraw/zinc/37/89/86/168378986.db2.gz IOESFHFVAMQQCI-MRVPVSSYSA-N 0 0 161.208 1.256 10 30 ADEERN C[C@@H](NCC#N)c1ccccn1 35694813 168379092 /nfs/dbraw/zinc/37/90/92/168379092.db2.gz FWZHOGZOGNCJDM-MRVPVSSYSA-N 0 0 161.208 1.256 10 30 ADEERN C[C@@H](NCC#N)c1cncc(F)c1 306235219 168379256 /nfs/dbraw/zinc/37/92/56/168379256.db2.gz DPSYAQXXZLJJPV-SSDOTTSWSA-N 0 0 179.198 1.395 10 30 ADEERN C[C@@H](NCC#N)c1ccc(F)cc1 42237223 168379438 /nfs/dbraw/zinc/37/94/38/168379438.db2.gz XYDCXZYZAAJDAK-MRVPVSSYSA-N 0 0 178.210 2.000 10 30 ADEERN C[C@@H](NCC#N)c1ccccc1F 42237633 168379590 /nfs/dbraw/zinc/37/95/90/168379590.db2.gz ANDGZGZOYOGKIX-MRVPVSSYSA-N 0 0 178.210 2.000 10 30 ADEERN C[C@@H](NCC#N)c1cccc(F)c1 42237641 168379788 /nfs/dbraw/zinc/37/97/88/168379788.db2.gz RCOKRLDGFLPTIG-MRVPVSSYSA-N 0 0 178.210 2.000 10 30 ADEERN C[C@@H](NCC#N)c1ccccc1 20035354 168379941 /nfs/dbraw/zinc/37/99/41/168379941.db2.gz AYJLTTDSQKOMPO-SECBINFHSA-N 0 0 160.220 1.861 10 30 ADEERN C[C@@H](NCC#N)c1ccsc1 61363368 168380076 /nfs/dbraw/zinc/38/00/76/168380076.db2.gz HZQJLXXBYBBKHQ-SSDOTTSWSA-N 0 0 166.249 1.922 10 30 ADEERN C[C@@H](NCCC#N)c1ccc(O)cc1 20199533 168381135 /nfs/dbraw/zinc/38/11/35/168381135.db2.gz XZQAQYNKTAWUMN-SECBINFHSA-N 0 0 190.246 1.956 10 30 ADEERN C[C@@H](NCCC#N)c1ccncc1 20199583 168381681 /nfs/dbraw/zinc/38/16/81/168381681.db2.gz OWPDPXWPOSAEJV-SECBINFHSA-N 0 0 175.235 1.646 10 30 ADEERN C[C@@H](NCCC#N)c1ccccn1 20199579 168382200 /nfs/dbraw/zinc/38/22/00/168382200.db2.gz CMNQPLABCXGEAS-SECBINFHSA-N 0 0 175.235 1.646 10 30 ADEERN C[C@@H](NCCC#N)c1ccco1 20199630 168382250 /nfs/dbraw/zinc/38/22/50/168382250.db2.gz GGKDPHIBGWVQIL-MRVPVSSYSA-N 0 0 164.208 1.844 10 30 ADEERN C[C@@H](O)C#Cc1ccccc1C=O 145794628 168387271 /nfs/dbraw/zinc/38/72/71/168387271.db2.gz SITRVBJRISLCAP-SECBINFHSA-N 0 0 174.199 1.231 10 30 ADEERN C[C@@H](O)C#CC1=CCCCC1 39049813 168387344 /nfs/dbraw/zinc/38/73/44/168387344.db2.gz IQKXLGXQECIXGI-SECBINFHSA-N 0 0 150.221 1.871 10 30 ADEERN C[C@@H](O)C#CC1=CCCC1 39049259 168387384 /nfs/dbraw/zinc/38/73/84/168387384.db2.gz JYZQDFCHFFDZID-MRVPVSSYSA-N 0 0 136.194 1.481 10 30 ADEERN C[C@@H](Nc1nccnc1C#N)C1CC1 54377299 168387725 /nfs/dbraw/zinc/38/77/25/168387725.db2.gz LXJKIVMSHASINM-SSDOTTSWSA-N 0 0 188.234 1.559 10 30 ADEERN C[C@@H](O)C#Cc1cc(F)cc(F)c1 26547986 168387813 /nfs/dbraw/zinc/38/78/13/168387813.db2.gz HEUSRNJKASWMJO-SSDOTTSWSA-N 0 0 182.169 1.697 10 30 ADEERN C[C@@H](O)CC#Cc1ccccc1 5532194 168389426 /nfs/dbraw/zinc/38/94/26/168389426.db2.gz NMXNYNOQRGLEAE-SNVBAGLBSA-N 0 0 160.216 1.809 10 30 ADEERN C[C@@H](O)CC#Cn1cccc1 39049737 168389623 /nfs/dbraw/zinc/38/96/23/168389623.db2.gz KRLUFARPOHZASA-SECBINFHSA-N 0 0 149.193 1.068 10 30 ADEERN C[C@@H](O)CCCCC=O 95704599 168389931 /nfs/dbraw/zinc/38/99/31/168389931.db2.gz GOSPSGSNORWRSV-SSDOTTSWSA-N 0 0 130.187 1.127 10 30 ADEERN C[C@@H](O)CCn1ccc(C#N)c1 335598435 168390814 /nfs/dbraw/zinc/39/08/14/168390814.db2.gz IJYTYDNGMOJNGL-MRVPVSSYSA-N 0 0 164.208 1.131 10 30 ADEERN C[C@@H](O)CN(C)c1ccccc1C#N 49776535 168392092 /nfs/dbraw/zinc/39/20/92/168392092.db2.gz QXAURTLPKVXEKB-SECBINFHSA-N 0 0 190.246 1.375 10 30 ADEERN C[C@@H](O)CNc1ccc(F)c(C#N)c1 51636416 168395590 /nfs/dbraw/zinc/39/55/90/168395590.db2.gz HUVOVMJKUNYEQE-SSDOTTSWSA-N 0 0 194.209 1.490 10 30 ADEERN C[C@@H](O)CNc1cccc(C#N)c1 32006877 168396047 /nfs/dbraw/zinc/39/60/47/168396047.db2.gz BIAGKAWQVYAXNX-MRVPVSSYSA-N 0 0 176.219 1.351 10 30 ADEERN C[C@@H](O)CNc1ccc(CC#N)cc1 51601189 168396057 /nfs/dbraw/zinc/39/60/57/168396057.db2.gz KVMPXSHZUBZMKZ-SECBINFHSA-N 0 0 190.246 1.545 10 30 ADEERN C[C@@H](O)CNc1ccccc1C#N 32006874 168396364 /nfs/dbraw/zinc/39/63/64/168396364.db2.gz QVKPEDVUJUZDIB-MRVPVSSYSA-N 0 0 176.219 1.351 10 30 ADEERN C[C@@H](O)c1ccc(C#N)nc1 39050713 168398541 /nfs/dbraw/zinc/39/85/41/168398541.db2.gz FAJCHKLYSXVKRC-ZCFIWIBFSA-N 0 0 148.165 1.007 10 30 ADEERN C[C@@H](O)c1cc(C#N)ccc1F 75853322 168398851 /nfs/dbraw/zinc/39/88/51/168398851.db2.gz VGBGBXHRERPFKF-ZCFIWIBFSA-N 0 0 165.167 1.751 10 30 ADEERN C[C@@H](O)[C@](C)(C#N)c1ccccc1 75565529 168398880 /nfs/dbraw/zinc/39/88/80/168398880.db2.gz TYLZIAWBLFUVDA-KOLCDFICSA-N 0 0 175.231 1.849 10 30 ADEERN C[C@@H](O)c1ccc(C#N)c(F)c1 38220405 168398883 /nfs/dbraw/zinc/39/88/83/168398883.db2.gz RPLAOBQEYAQRNN-ZCFIWIBFSA-N 0 0 165.167 1.751 10 30 ADEERN C[C@@H](O)c1ccc(C#N)cn1 39069791 168399001 /nfs/dbraw/zinc/39/90/01/168399001.db2.gz YPZJKSJYEHGXTL-ZCFIWIBFSA-N 0 0 148.165 1.007 10 30 ADEERN C[C@@H](O)[C@@](C)(C#N)c1ccccc1 75565524 168399205 /nfs/dbraw/zinc/39/92/05/168399205.db2.gz TYLZIAWBLFUVDA-MWLCHTKSSA-N 0 0 175.231 1.849 10 30 ADEERN C[C@@H](O)c1cc(C#N)ccn1 39051972 168399308 /nfs/dbraw/zinc/39/93/08/168399308.db2.gz SWIPZFANOCNCDM-ZCFIWIBFSA-N 0 0 148.165 1.007 10 30 ADEERN C[C@@H](O)c1cc(C#N)cs1 75540124 168399577 /nfs/dbraw/zinc/39/95/77/168399577.db2.gz SHDGFSURXMDCLT-RXMQYKEDSA-N 0 0 153.206 1.673 10 30 ADEERN C[C@@H](O)c1ccc(/C=N/O)cc1 39071707 168399663 /nfs/dbraw/zinc/39/96/63/168399663.db2.gz FQVRFXRMZTVRKK-VSUWBIFXSA-N 0 0 165.192 1.548 10 30 ADEERN C[C@@H](O)c1ccc(/C=N\O)cc1 100221485 168399984 /nfs/dbraw/zinc/39/99/84/168399984.db2.gz FQVRFXRMZTVRKK-LWYMYGMPSA-N 0 0 165.192 1.548 10 30 ADEERN C[C@@H](OS(C)(=O)=O)C(C)(C)C 6035995 168402678 /nfs/dbraw/zinc/40/26/78/168402678.db2.gz RONIPIKRZUERBK-ZCFIWIBFSA-N 0 0 180.269 1.397 10 30 ADEERN C[C@@H](S)C[C@@H]1OCCS1 66338596 168402928 /nfs/dbraw/zinc/40/29/28/168402928.db2.gz RLVDBSHCHIZQPW-PHDIDXHHSA-N 0 0 164.295 1.784 10 30 ADEERN C[C@@H](Sc1ccccn1)/C(N)=N/O 43517115 168405174 /nfs/dbraw/zinc/40/51/74/168405174.db2.gz LDJXTZKTEDMFND-ZCFIWIBFSA-N 0 0 197.263 1.309 10 30 ADEERN C[C@@H]1C(=O)CCC[C@H]1C=O 39060794 168406339 /nfs/dbraw/zinc/40/63/39/168406339.db2.gz XKDUKPZYBGTYRG-BQBZGAKWSA-N 0 0 140.182 1.191 10 30 ADEERN C[C@@H]1C(=O)CCC[C@@H]1C#N 75525603 168406602 /nfs/dbraw/zinc/40/66/02/168406602.db2.gz QGEQXPHYEPMKKG-NKWVEPMBSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H]1C(=O)CC[C@@H]1C#N 83632169 168407534 /nfs/dbraw/zinc/40/75/34/168407534.db2.gz KMIJANDKRWVKHE-NTSWFWBYSA-N 0 0 123.155 1.125 10 30 ADEERN C[C@@H]1C(=O)ON=C1c1ccccc1 107225984 168407931 /nfs/dbraw/zinc/40/79/31/168407931.db2.gz MQVKJAPPJMXSIB-ZETCQYMHSA-N 0 0 175.187 1.584 10 30 ADEERN C[C@@H]1C=CCC[C@@H]1C=O 39254593 168409018 /nfs/dbraw/zinc/40/90/18/168409018.db2.gz OZZQRADTCITSML-HTQZYQBOSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@@H]1C=CCC[C@H]1C=O 39254595 168409368 /nfs/dbraw/zinc/40/93/68/168409368.db2.gz OZZQRADTCITSML-SFYZADRCSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@@H]1CC(=O)CC[C@H]1C=O 39060800 168410412 /nfs/dbraw/zinc/41/04/12/168410412.db2.gz VYDIEVNDQHMFLO-RQJHMYQMSA-N 0 0 140.182 1.191 10 30 ADEERN C[C@@H]1CC(=O)C[C@@H](C)C1C=O 75541530 168410534 /nfs/dbraw/zinc/41/05/34/168410534.db2.gz NRSYUBVYCBWQIS-RNFRBKRXSA-N 0 0 154.209 1.437 10 30 ADEERN C[C@@H]1CC(=O)CC[C@H]1C#N 75525667 168410613 /nfs/dbraw/zinc/41/06/13/168410613.db2.gz QJAZUEGARLFUCM-RQJHMYQMSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H]1CC(=O)C=C[C@@]1(C)C=O 39062252 168410673 /nfs/dbraw/zinc/41/06/73/168410673.db2.gz MFRRZNDRBLPSLK-APPZFPTMSA-N 0 0 152.193 1.357 10 30 ADEERN C[C@@H]1CCCC(C=O)=C1O 100208503 168413130 /nfs/dbraw/zinc/41/31/30/168413130.db2.gz PRSLDITYOZTECZ-XOQWBGJWSA-N 0 0 140.182 1.817 10 30 ADEERN C[C@@H]1CCC=CC1=O 105331694 168413217 /nfs/dbraw/zinc/41/32/17/168413217.db2.gz NNNOHBBOFIFCCL-ZCFIWIBFSA-N 0 0 110.156 1.542 10 30 ADEERN C[C@@H]1CCCC[C@]1(N)C#N 22171587 168416852 /nfs/dbraw/zinc/41/68/52/168416852.db2.gz XLANTDJWMAKCLI-SFYZADRCSA-N 0 0 138.214 1.418 10 30 ADEERN C[C@@H]1CCCC[C@@H]1OC[C@@H]1CO1 19440752 168417386 /nfs/dbraw/zinc/41/73/86/168417386.db2.gz ZXKVYQKEWFRTAT-UTLUCORTSA-N 0 0 170.252 1.981 10 30 ADEERN C[C@@H]1CCCC[C@H]1OCC=O 43803668 168417583 /nfs/dbraw/zinc/41/75/83/168417583.db2.gz SXQBRUCNZYWRTA-RKDXNWHRSA-N 0 0 156.225 1.781 10 30 ADEERN C[C@@H]1CCCC[C@@H]1OCC=O 43803663 168418055 /nfs/dbraw/zinc/41/80/55/168418055.db2.gz SXQBRUCNZYWRTA-BDAKNGLRSA-N 0 0 156.225 1.781 10 30 ADEERN C[C@@H]1CCC[C@](CO)(NCC#N)C1 53126577 168427745 /nfs/dbraw/zinc/42/77/45/168427745.db2.gz AEYJFHCLUWCBOO-ZJUUUORDSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@@H]1CCC[C@](C#N)(NCCO)C1 53707701 168427773 /nfs/dbraw/zinc/42/77/73/168427773.db2.gz WWRMDSYPDZSPJY-ZJUUUORDSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@@H]1CCCc2cc(C#N)c(N)nc21 50871169 168429159 /nfs/dbraw/zinc/42/91/59/168429159.db2.gz VAXNOMSVVZNLEZ-SSDOTTSWSA-N 0 0 187.246 1.975 10 30 ADEERN C[C@@H]1CC[C@@H](Cn2cc(C#N)cn2)O1 306407839 168436744 /nfs/dbraw/zinc/43/67/44/168436744.db2.gz XYJJJYGPUZVVRQ-SCZZXKLOSA-N 0 0 191.234 1.322 10 30 ADEERN C[C@@H]1CC[C@H](C#N)[C@H](n2cncn2)C1 37147354 168439901 /nfs/dbraw/zinc/43/99/01/168439901.db2.gz XAZJHGNQNFXDIW-OPRDCNLKSA-N 0 0 190.250 1.779 10 30 ADEERN C[C@@H]1CC[C@H](C(C)(C)C=O)C1=O 75556729 168439903 /nfs/dbraw/zinc/43/99/03/168439903.db2.gz MJSGLUZHQFEJLF-SFYZADRCSA-N 0 0 168.236 1.827 10 30 ADEERN C[C@@H]1CC[C@@H]2O[C@]2(C)C1 39132346 168440579 /nfs/dbraw/zinc/44/05/79/168440579.db2.gz IPWWWMTVFYUXMF-GJMOJQLCSA-N 0 0 126.199 1.964 10 30 ADEERN C[C@@H]1CCC(C=O)=C(O)C1 39060745 168440823 /nfs/dbraw/zinc/44/08/23/168440823.db2.gz JLRXJPBDWYQEHY-RNFRBKRXSA-N 0 0 140.182 1.191 10 30 ADEERN C[C@@H]1CC[C@H](Cn2cc(C#N)cn2)O1 306407837 168441653 /nfs/dbraw/zinc/44/16/53/168441653.db2.gz XYJJJYGPUZVVRQ-PSASIEDQSA-N 0 0 191.234 1.322 10 30 ADEERN C[C@@H]1CC[C@](C)(C=O)C1=O 34365064 168443923 /nfs/dbraw/zinc/44/39/23/168443923.db2.gz JFVVUALTOMCKKH-HTRCEHHLSA-N 0 0 140.182 1.191 10 30 ADEERN C[C@@H]1CNc2ccccc2NC1=NN 1863747 168458371 /nfs/dbraw/zinc/45/83/71/168458371.db2.gz VQHPAPNPFHFKIK-SSDOTTSWSA-N 0 0 190.250 1.432 10 30 ADEERN C[C@@H]1CSC(Nc2cccnc2)=N1 35294259 168462126 /nfs/dbraw/zinc/46/21/26/168462126.db2.gz BWURFHHZCUQUPD-SSDOTTSWSA-N 0 0 193.275 1.794 10 30 ADEERN C[C@@H]1C[C@@H](C=O)OC(C)(C)O1 39063223 168467474 /nfs/dbraw/zinc/46/74/74/168467474.db2.gz UXJGJNKNFJHFEO-RQJHMYQMSA-N 0 0 158.197 1.115 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)N1CCC(=NO)CC1 19518431 168468068 /nfs/dbraw/zinc/46/80/68/168468068.db2.gz AMMBCKXTPPPKDF-APPZFPTMSA-N 0 0 196.250 1.095 10 30 ADEERN C[C@@H]1C[C@@H]1NC(=O)CC(C)(C)C#N 306150953 168470243 /nfs/dbraw/zinc/47/02/43/168470243.db2.gz CRDXBLDINGOUHT-SFYZADRCSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1ncc(N)cc1C#N 52273600 168471496 /nfs/dbraw/zinc/47/14/96/168471496.db2.gz ZMPNUBLLZZVADD-MUWHJKNJSA-N 0 0 188.234 1.356 10 30 ADEERN C[C@@H]1C[C@H](C#N)CCC1=O 75525652 168472766 /nfs/dbraw/zinc/47/27/66/168472766.db2.gz KUIKWPYALRNSEB-RNFRBKRXSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1ccnc(C#N)c1 61812245 168472913 /nfs/dbraw/zinc/47/29/13/168472913.db2.gz AJOZROSGBDXHPN-XCBNKYQSSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@@H]1C[C@H](C=O)CCS1 39061500 168474978 /nfs/dbraw/zinc/47/49/78/168474978.db2.gz VEJDLUCORFTSKY-RNFRBKRXSA-N 0 0 144.239 1.717 10 30 ADEERN C[C@@H]1C[C@H]1NC(=O)c1cc(C#N)c[nH]1 334596876 168477479 /nfs/dbraw/zinc/47/74/79/168477479.db2.gz VQLJFFWGOSZYTA-HTRCEHHLSA-N 0 0 189.218 1.025 10 30 ADEERN C[C@@H]1C[C@H]1NC(=O)C1(C#N)CCCC1 52290362 168478042 /nfs/dbraw/zinc/47/80/42/168478042.db2.gz QWJQOUUGGXFBBY-RKDXNWHRSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@@H]1C[C@H]1Nc1ncccc1C#N 52291801 168478786 /nfs/dbraw/zinc/47/87/86/168478786.db2.gz PRKBUUXIETVARB-VXNVDRBHSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@@H]1C[C@H]1Nc1ccc(C#N)cc1N 52274282 168478960 /nfs/dbraw/zinc/47/89/60/168478960.db2.gz MXPRMOPVOJKSNX-RDDDGLTNSA-N 0 0 187.246 1.961 10 30 ADEERN C[C@@H]1C[C@H]1Nc1cccc(C#N)n1 80119177 168479373 /nfs/dbraw/zinc/47/93/73/168479373.db2.gz WTLZRUVMTDKBRX-VXNVDRBHSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@@H]1Cc2cccc(C#N)c2O1 83269324 168480274 /nfs/dbraw/zinc/48/02/74/168480274.db2.gz VAXOWHHYPAIGEG-SSDOTTSWSA-N 0 0 159.188 1.882 10 30 ADEERN C[C@@H]1Cc2cc(C#CCO)ccc2O1 37470660 168481152 /nfs/dbraw/zinc/48/11/52/168481152.db2.gz WTHVVGRYUCEJDC-SECBINFHSA-N 0 0 188.226 1.354 10 30 ADEERN C[C@@H]1N=CC(OC2CC2)=C[C@@H]1C#N 95734865 168482339 /nfs/dbraw/zinc/48/23/39/168482339.db2.gz OSVQPPQFWCJKRV-JGVFFNPUSA-N 0 0 176.219 1.662 10 30 ADEERN C[C@@H]1O[C@]1(C)C#CCl 39048995 168489556 /nfs/dbraw/zinc/48/95/56/168489556.db2.gz CPBCPFDHUJFGBJ-NTSWFWBYSA-N 0 0 130.574 1.364 10 30 ADEERN C[C@@H]1O[C@@]1(C)/C=C/[C@H]1OC1(C)C 5211839 168489966 /nfs/dbraw/zinc/48/99/66/168489966.db2.gz AJXYQJKBNYBUFD-OWGYTYNMSA-N 0 0 168.236 1.897 10 30 ADEERN C[C@@](N)(C#N)CCCOC1CCCC1 45326522 168494047 /nfs/dbraw/zinc/49/40/47/168494047.db2.gz YPSIQEDWIZTEQI-NSHDSACASA-N 0 0 196.294 1.967 10 30 ADEERN C[C@@](N)(C#N)c1ccc(F)c(F)c1 19260818 168494514 /nfs/dbraw/zinc/49/45/14/168494514.db2.gz OGHDHTVSCZOCTP-SECBINFHSA-N 0 0 182.173 1.662 10 30 ADEERN C[C@@](C#N)(Cc1ccc(F)cc1)NN 57488823 168494555 /nfs/dbraw/zinc/49/45/55/168494555.db2.gz PASYPWJMLMVAAI-JTQLQIEISA-N 0 0 193.225 1.114 10 30 ADEERN C[C@@](C#N)(NCC(F)(F)F)C1CC1 37971008 168494667 /nfs/dbraw/zinc/49/46/67/168494667.db2.gz FIZZTLZBSRDVLR-ZETCQYMHSA-N 0 0 192.184 1.831 10 30 ADEERN C[C@@](C#N)(CO)Cc1ccc(F)cc1 57488780 168494716 /nfs/dbraw/zinc/49/47/16/168494716.db2.gz ZVVMMSCYNUVCMZ-LLVKDONJSA-N 0 0 193.221 1.890 10 30 ADEERN C[C@@](C#N)(Cc1ccccc1F)NN 57488817 168494970 /nfs/dbraw/zinc/49/49/70/168494970.db2.gz CYWQOSFHUZTFJL-JTQLQIEISA-N 0 0 193.225 1.114 10 30 ADEERN C[C@@](N)(C#N)c1ccc(F)cc1F 22173401 168494980 /nfs/dbraw/zinc/49/49/80/168494980.db2.gz SVTFZXFADVZGBB-SECBINFHSA-N 0 0 182.173 1.662 10 30 ADEERN C[C@@]1(C#C[Si](C)(C)C)O[C@@H]1CO 195892903 168497609 /nfs/dbraw/zinc/49/76/09/168497609.db2.gz OSWLRFQFKOBECF-BDAKNGLRSA-N 0 0 184.311 1.017 10 30 ADEERN C[C@@]1(C#N)O[C@]12C=CCCC2 39132145 168498053 /nfs/dbraw/zinc/49/80/53/168498053.db2.gz PEXANCNQHSZJNV-IUCAKERBSA-N 0 0 149.193 1.778 10 30 ADEERN C[C@@]1(CCS)OCCS1 71625119 168499083 /nfs/dbraw/zinc/49/90/83/168499083.db2.gz VWBCXQCUAVKPLS-ZCFIWIBFSA-N 0 0 164.295 1.786 10 30 ADEERN C[C@@]1(C=O)CC1(Cl)Cl 39062479 168499674 /nfs/dbraw/zinc/49/96/74/168499674.db2.gz BWIBFDMUFBJNMD-BYPYZUCNSA-N 0 0 153.008 1.769 10 30 ADEERN C[C@@]1(C=O)CCCC(=O)C1 39060710 168499683 /nfs/dbraw/zinc/49/96/83/168499683.db2.gz GUSWHNLSSQAPFX-MRVPVSSYSA-N 0 0 140.182 1.335 10 30 ADEERN C[C@@]1(C=O)C=CC(=O)CC1 34478528 168499695 /nfs/dbraw/zinc/49/96/95/168499695.db2.gz PWHTXZHPTJWQDO-MRVPVSSYSA-N 0 0 138.166 1.111 10 30 ADEERN C[C@@]1(CC=O)CCCO1 75522997 168500008 /nfs/dbraw/zinc/50/00/08/168500008.db2.gz RMXXAYIOVOTTNX-ZETCQYMHSA-N 0 0 128.171 1.145 10 30 ADEERN C[C@@]1(Cl)C(=O)CCC[C@@H]1C#N 75561750 168500522 /nfs/dbraw/zinc/50/05/22/168500522.db2.gz VDEGRHYUNBAYAW-SVRRBLITSA-N 0 0 171.627 1.877 10 30 ADEERN C[C@@]1(NO)CCCC/C1=N/O 100004018 168502219 /nfs/dbraw/zinc/50/22/19/168502219.db2.gz MJENAPUQGSSKTH-QHRPWQPMSA-N 0 0 158.201 1.128 10 30 ADEERN C[C@@]1(O)CCCC[C@H]1C#N 62715404 168502477 /nfs/dbraw/zinc/50/24/77/168502477.db2.gz CAKHUPZKHHNUTB-JGVFFNPUSA-N 0 0 139.198 1.451 10 30 ADEERN C[C@@]1(c2cc[nH]c2)CO1 82522241 168503002 /nfs/dbraw/zinc/50/30/02/168503002.db2.gz UIVYPIXXAYQYCL-ZETCQYMHSA-N 0 0 123.155 1.260 10 30 ADEERN C[C@@]1(O)CCC[C@H]1C#N 75521476 168503021 /nfs/dbraw/zinc/50/30/21/168503021.db2.gz REDYMNGBHYQBOS-NKWVEPMBSA-N 0 0 125.171 1.061 10 30 ADEERN C[C@@]1(O)CCCC[C@@H]1C#N 62715400 168503101 /nfs/dbraw/zinc/50/31/01/168503101.db2.gz CAKHUPZKHHNUTB-HTQZYQBOSA-N 0 0 139.198 1.451 10 30 ADEERN C[C@@]12CC(=O)[C@@H](C[C@H]1C#N)C2 256231713 168504177 /nfs/dbraw/zinc/50/41/77/168504177.db2.gz STDQRJMOLDGZGK-ACLDMZEESA-N 0 0 149.193 1.515 10 30 ADEERN C[C@@]1(c2cccs2)CO1 19729118 168504366 /nfs/dbraw/zinc/50/43/66/168504366.db2.gz XSAFDFIJRZDLEZ-ZETCQYMHSA-N 0 0 140.207 1.994 10 30 ADEERN C[C@@]12C=C[C@@H](CC1)C(C=O)=C2O 256835738 168504990 /nfs/dbraw/zinc/50/49/90/168504990.db2.gz XGNPYIPQOANZCJ-FKCYAJEFSA-N 0 0 164.204 1.984 10 30 ADEERN C[C@@]12CC[C@@H](CC1=O)[C@]2(C)C=O 256167083 168505946 /nfs/dbraw/zinc/50/59/46/168505946.db2.gz BZFVGPPELIFTQP-SFGNSQDASA-N 0 0 166.220 1.581 10 30 ADEERN C[C@@]12CCC[C@@](C=O)(CC1=O)C2 75547326 168506562 /nfs/dbraw/zinc/50/65/62/168506562.db2.gz URTQHDDXZFBUMY-VHSXEESVSA-N 0 0 166.220 1.725 10 30 ADEERN C[C@H](C#N)CC(=O)NC(C)(C)C 49804923 168507166 /nfs/dbraw/zinc/50/71/66/168507166.db2.gz IGDBDJVBMXMDMN-ZETCQYMHSA-N 0 0 168.240 1.451 10 30 ADEERN C[C@H](C#N)CC(=O)C1CC1 51690962 168507587 /nfs/dbraw/zinc/50/75/87/168507587.db2.gz PWEMVGPAVJIHBK-LURJTMIESA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H](C#N)CC1OCCCO1 49804615 168507834 /nfs/dbraw/zinc/50/78/34/168507834.db2.gz FODKDIZFPDHVRJ-ZETCQYMHSA-N 0 0 155.197 1.299 10 30 ADEERN C[C@H](C#N)CC#N 39347608 168507857 /nfs/dbraw/zinc/50/78/57/168507857.db2.gz WEOKHGKSYLOTPP-YFKPBYRVSA-N 0 0 94.117 1.060 10 30 ADEERN C[C@H](C#N)CN(C)c1ccc(N)cn1 42455276 168508263 /nfs/dbraw/zinc/50/82/63/168508263.db2.gz QLWBLGVUENYIPI-MRVPVSSYSA-N 0 0 190.250 1.260 10 30 ADEERN C[C@H](C#N)CN(C)C[C@@H](C)C#N 42455302 168508284 /nfs/dbraw/zinc/50/82/84/168508284.db2.gz DVVAFDICTCISRH-DTORHVGOSA-N 0 0 165.240 1.238 10 30 ADEERN C[C@H](C#N)CN(C)C[C@H](C)C#N 42455304 168508469 /nfs/dbraw/zinc/50/84/69/168508469.db2.gz DVVAFDICTCISRH-RKDXNWHRSA-N 0 0 165.240 1.238 10 30 ADEERN C[C@H](C#N)N(C)c1cccc(N)c1 43516891 168508755 /nfs/dbraw/zinc/50/87/55/168508755.db2.gz WJGNMKIXNRTELJ-MRVPVSSYSA-N 0 0 175.235 1.617 10 30 ADEERN C[C@H](C#N)CSc1nc[nH]n1 36667945 168508757 /nfs/dbraw/zinc/50/87/57/168508757.db2.gz FZTOWWGBBKXRSB-RXMQYKEDSA-N 0 0 168.225 1.056 10 30 ADEERN C[C@H](C#N)C[C@@H](O)c1ccc(O)cc1 49806661 168509064 /nfs/dbraw/zinc/50/90/64/168509064.db2.gz JOFPPXAQQDHHJB-GZMMTYOYSA-N 0 0 191.230 1.975 10 30 ADEERN C[C@H](C#N)CN[C@H](C)c1ccncc1 35122392 168509107 /nfs/dbraw/zinc/50/91/07/168509107.db2.gz SURBWCDDXCLEDU-NXEZZACHSA-N 0 0 189.262 1.892 10 30 ADEERN C[C@H](C#N)N(C)C(=O)c1ccccn1 45142553 168509211 /nfs/dbraw/zinc/50/92/11/168509211.db2.gz CTBIBMCDRYZIKX-MRVPVSSYSA-N 0 0 189.218 1.066 10 30 ADEERN C[C@H](C#N)N(C)C(=O)NC(C)(C)C 45143010 168509222 /nfs/dbraw/zinc/50/92/22/168509222.db2.gz JMVLEAUERUQPSO-SSDOTTSWSA-N 0 0 183.255 1.338 10 30 ADEERN C[C@H](C#N)Cn1cc(F)ccc1=O 57833875 168509262 /nfs/dbraw/zinc/50/92/62/168509262.db2.gz OVNQDMLAOXCWLQ-SSDOTTSWSA-N 0 0 180.182 1.147 10 30 ADEERN C[C@H](C#N)N(C)C[C@@H]1CCCO1 44427536 168509273 /nfs/dbraw/zinc/50/92/73/168509273.db2.gz NYWRAMSTWBTAPU-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@H](C#N)Cn1ccccc1=O 36677066 168509401 /nfs/dbraw/zinc/50/94/01/168509401.db2.gz JBBRFHDPNWYTQR-MRVPVSSYSA-N 0 0 162.192 1.008 10 30 ADEERN C[C@H](C#N)N(C)Cc1ccccn1 43521963 168509434 /nfs/dbraw/zinc/50/94/34/168509434.db2.gz VJBMDIMTSSMKHG-SECBINFHSA-N 0 0 175.235 1.425 10 30 ADEERN C[C@H](C#N)C[C@@H](O)c1cccnc1 49805329 168509479 /nfs/dbraw/zinc/50/94/79/168509479.db2.gz SSEKPEBCWWIDSI-WCBMZHEXSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@H](C#N)N(C)Cc1ccccc1N 43516705 168509550 /nfs/dbraw/zinc/50/95/50/168509550.db2.gz WOWGHZAZNUBTED-SECBINFHSA-N 0 0 189.262 1.613 10 30 ADEERN C[C@H](C#N)N(C)Cc1nccs1 87376706 168509843 /nfs/dbraw/zinc/50/98/43/168509843.db2.gz GQPSRTBXDZYZMM-SSDOTTSWSA-N 0 0 181.264 1.487 10 30 ADEERN C[C@H](C#N)CN[C@@H](C)c1ccncc1 35122390 168510163 /nfs/dbraw/zinc/51/01/63/168510163.db2.gz SURBWCDDXCLEDU-ZJUUUORDSA-N 0 0 189.262 1.892 10 30 ADEERN C[C@H](C#N)N(C)c1ccc(N)cc1 43516693 168510172 /nfs/dbraw/zinc/51/01/72/168510172.db2.gz KGGPXHGDEPOCKL-MRVPVSSYSA-N 0 0 175.235 1.617 10 30 ADEERN C[C@H](C#N)Cn1ccc(=O)cc1 57830992 168510286 /nfs/dbraw/zinc/51/02/86/168510286.db2.gz RNYQNXOMFQZVAN-MRVPVSSYSA-N 0 0 162.192 1.008 10 30 ADEERN C[C@H](C#N)C[C@H](O)c1ccccn1 49805319 168510289 /nfs/dbraw/zinc/51/02/89/168510289.db2.gz POCIIADPHBDOQZ-WPRPVWTQSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@H](C#N)N(C)Cc1ccoc1 43522092 168510304 /nfs/dbraw/zinc/51/03/04/168510304.db2.gz QDQIBYGPVYTFJO-MRVPVSSYSA-N 0 0 164.208 1.623 10 30 ADEERN C[C@H](C#N)C[C@@H](O)c1cccc(O)c1 49806669 168510434 /nfs/dbraw/zinc/51/04/34/168510434.db2.gz BVJHOKKFEXKBOW-GZMMTYOYSA-N 0 0 191.230 1.975 10 30 ADEERN C[C@H](C#N)NCc1ccco1 20177446 168510821 /nfs/dbraw/zinc/51/08/21/168510821.db2.gz OEQRZNVSEPNUHJ-SSDOTTSWSA-N 0 0 150.181 1.281 10 30 ADEERN C[C@H](C#N)NCC(F)(F)F 37971125 168510862 /nfs/dbraw/zinc/51/08/62/168510862.db2.gz NUKZFRTUBHMSKF-SCSAIBSYSA-N 0 0 152.119 1.050 10 30 ADEERN C[C@H](C#N)Oc1ccc2c(c1)OCO2 11944461 168511071 /nfs/dbraw/zinc/51/10/71/168511071.db2.gz XZFWCPCQTPBMPR-SSDOTTSWSA-N 0 0 191.186 1.706 10 30 ADEERN C[C@H](C#N)NC[C@H](O)c1ccccc1 43514858 168511082 /nfs/dbraw/zinc/51/10/82/168511082.db2.gz MSVQQYWGYVAMQH-KOLCDFICSA-N 0 0 190.246 1.222 10 30 ADEERN C[C@H](C#N)N[C@H]1CC1(C)C 45119200 168511084 /nfs/dbraw/zinc/51/10/84/168511084.db2.gz JDNZNCXWPYELOE-RQJHMYQMSA-N 0 0 138.214 1.287 10 30 ADEERN C[C@H](C#N)Oc1ccc(N)cc1F 43513242 168511090 /nfs/dbraw/zinc/51/10/90/168511090.db2.gz XKXJTRAMXCQXNU-ZCFIWIBFSA-N 0 0 180.182 1.699 10 30 ADEERN C[C@H](C#N)NC(=O)C[C@@H]1C=CCC1 306150262 168511188 /nfs/dbraw/zinc/51/11/88/168511188.db2.gz FNUXURGHBZCITK-RKDXNWHRSA-N 0 0 178.235 1.371 10 30 ADEERN C[C@H](C#N)N1CCC(C)(C#N)CC1 230122391 168511241 /nfs/dbraw/zinc/51/12/41/168511241.db2.gz BXOVMJRWFQVIDC-SECBINFHSA-N 0 0 177.251 1.524 10 30 ADEERN C[C@H](C#N)NCc1ccc(F)c(F)c1 43515572 168511318 /nfs/dbraw/zinc/51/13/18/168511318.db2.gz ILFRGIIPEMDQAI-SSDOTTSWSA-N 0 0 196.200 1.966 10 30 ADEERN C[C@H](C#N)NCc1ccc(C#N)cc1 43515026 168511339 /nfs/dbraw/zinc/51/13/39/168511339.db2.gz QEJOGVNXOBUYTJ-SECBINFHSA-N 0 0 185.230 1.560 10 30 ADEERN C[C@H](C#N)N[C@H](C)c1ccccn1 43514890 168511475 /nfs/dbraw/zinc/51/14/75/168511475.db2.gz SCMNJSHNFXSYPM-RKDXNWHRSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@H](C#N)NCCc1ccco1 43515146 168511638 /nfs/dbraw/zinc/51/16/38/168511638.db2.gz WCAUNDXKCJNWDE-MRVPVSSYSA-N 0 0 164.208 1.324 10 30 ADEERN C[C@H](C#N)NCc1cccnc1 20177500 168511756 /nfs/dbraw/zinc/51/17/56/168511756.db2.gz WRTFNXJQAKSNGU-MRVPVSSYSA-N 0 0 161.208 1.083 10 30 ADEERN C[C@H](C#N)NCCc1ccsc1 43515430 168511873 /nfs/dbraw/zinc/51/18/73/168511873.db2.gz JVWLZEYJCARHGQ-MRVPVSSYSA-N 0 0 180.276 1.792 10 30 ADEERN C[C@H](C#N)Nc1ccc(C(N)=O)cc1 43514256 168511894 /nfs/dbraw/zinc/51/18/94/168511894.db2.gz NYHVQSWRDSSKFS-SSDOTTSWSA-N 0 0 189.218 1.109 10 30 ADEERN C[C@H](C#N)Sc1ncccc1N 43516602 168511908 /nfs/dbraw/zinc/51/19/08/168511908.db2.gz ANSSEKBTTOYORW-ZCFIWIBFSA-N 0 0 179.248 1.668 10 30 ADEERN C[C@H](C#N)NCCc1ccccc1 20177515 168511985 /nfs/dbraw/zinc/51/19/85/168511985.db2.gz FICPJPHHNJVJRU-SNVBAGLBSA-N 0 0 174.247 1.731 10 30 ADEERN C[C@H](C#N)Sc1ccc(N)cn1 43516606 168512044 /nfs/dbraw/zinc/51/20/44/168512044.db2.gz LCJUAIAMRVGLGZ-ZCFIWIBFSA-N 0 0 179.248 1.668 10 30 ADEERN C[C@H](C#N)Nc1ccc2c(c1)OCO2 43514602 168512080 /nfs/dbraw/zinc/51/20/80/168512080.db2.gz DUQPGWVPNUVNOO-SSDOTTSWSA-N 0 0 190.202 1.739 10 30 ADEERN C[C@H](C#N)Nc1ccccn1 39051834 168512196 /nfs/dbraw/zinc/51/21/96/168512196.db2.gz IWNPEDFREYWPEI-SSDOTTSWSA-N 0 0 147.181 1.406 10 30 ADEERN C[C@H](C#N)[S@@](=O)c1ccccc1N 43519286 168512833 /nfs/dbraw/zinc/51/28/33/168512833.db2.gz PQVIXQSSHLZFJE-UHLUBPPHSA-N 0 0 194.259 1.288 10 30 ADEERN C[C@H](C#N)c1cccc(N)c1 39652358 168512980 /nfs/dbraw/zinc/51/29/80/168512980.db2.gz MCPQSISLNICHHY-SSDOTTSWSA-N 0 0 146.193 1.896 10 30 ADEERN C[C@H](C#N)n1cc(Cl)cn1 43522469 168513090 /nfs/dbraw/zinc/51/30/90/168513090.db2.gz NKAXVVNDUQAOAI-RXMQYKEDSA-N 0 0 155.588 1.621 10 30 ADEERN C[C@H](C#N)[C@H]1CCC(=O)C1 75525563 168513137 /nfs/dbraw/zinc/51/31/37/168513137.db2.gz IHYSNGQWECCNPI-RQJHMYQMSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H](C#N)n1cccc1 39073460 168513502 /nfs/dbraw/zinc/51/35/02/168513502.db2.gz GMILVEFNXFXKGJ-SSDOTTSWSA-N 0 0 120.155 1.573 10 30 ADEERN C[C@H](C#N)n1ccc(C(F)(F)F)n1 43522494 168513576 /nfs/dbraw/zinc/51/35/76/168513576.db2.gz VQINQTNTRCXVFQ-RXMQYKEDSA-N 0 0 189.140 1.986 10 30 ADEERN C[C@H](C(=O)CC#N)C1CC1 21410368 168513764 /nfs/dbraw/zinc/51/37/64/168513764.db2.gz TUCBFGZFJZULGP-LURJTMIESA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H](C(N)=S)c1cccc(C#N)c1 83341583 168516020 /nfs/dbraw/zinc/51/60/20/168516020.db2.gz IERHRFUEGABGBY-ZETCQYMHSA-N 0 0 190.271 1.948 10 30 ADEERN C[C@H](C=O)Cn1cccc1 39078321 168518159 /nfs/dbraw/zinc/51/81/59/168518159.db2.gz JNVLMKOESWKNCZ-QMMMGPOBSA-N 0 0 137.182 1.323 10 30 ADEERN C[C@H](CC#N)C(=O)N1CCCCCC1 49811381 168518346 /nfs/dbraw/zinc/51/83/46/168518346.db2.gz BYKDAUJVRQBMCI-SNVBAGLBSA-N 0 0 194.278 1.939 10 30 ADEERN C[C@H](C=O)CCCC=O 34226443 168518503 /nfs/dbraw/zinc/51/85/03/168518503.db2.gz NICDGFIIDLQPAF-ZETCQYMHSA-N 0 0 128.171 1.191 10 30 ADEERN C[C@H](C=O)COC(C)(C)C 39419179 168518541 /nfs/dbraw/zinc/51/85/41/168518541.db2.gz LJQSELUIZOLLPW-SSDOTTSWSA-N 0 0 144.214 1.637 10 30 ADEERN C[C@H](C=O)C[C@H](C)C=O 34200019 168518765 /nfs/dbraw/zinc/51/87/65/168518765.db2.gz RQYNDQAKDFMHAQ-BQBZGAKWSA-N 0 0 128.171 1.047 10 30 ADEERN C[C@H](C=O)[C@@H]1COc2ccccc21 82398807 168518794 /nfs/dbraw/zinc/51/87/94/168518794.db2.gz YPRPXWSYRGUJPV-SCZZXKLOSA-N 0 0 176.215 1.998 10 30 ADEERN C[C@H](C=O)[C@H]1C=CCC1 62715161 168518808 /nfs/dbraw/zinc/51/88/08/168518808.db2.gz BCBYUCYXUFGDKT-SFYZADRCSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@H](CC#N)C(=O)C1CC1 21416123 168518830 /nfs/dbraw/zinc/51/88/30/168518830.db2.gz KUQDZLQWUJARSM-ZCFIWIBFSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H](C=O)[C@@H]1C=CCC1 62715164 168518903 /nfs/dbraw/zinc/51/89/03/168518903.db2.gz BCBYUCYXUFGDKT-HTQZYQBOSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@H](CC#N)C1OCCCO1 49804614 168518980 /nfs/dbraw/zinc/51/89/80/168518980.db2.gz UPDXGSZIEXEFGX-SSDOTTSWSA-N 0 0 155.197 1.299 10 30 ADEERN C[C@H](CC#N)N(CCC#N)C1CC1 42531184 168519024 /nfs/dbraw/zinc/51/90/24/168519024.db2.gz QCLJGXLGZBWVSU-SECBINFHSA-N 0 0 177.251 1.667 10 30 ADEERN C[C@H](CC#N)C(=O)N1CCCC1 49804859 168519490 /nfs/dbraw/zinc/51/94/90/168519490.db2.gz WIAZDEPVHQQCCL-MRVPVSSYSA-N 0 0 166.224 1.159 10 30 ADEERN C[C@H](C=O)[C@@H]1CCCO1 75522889 168519603 /nfs/dbraw/zinc/51/96/03/168519603.db2.gz VJUCWTNVCGKICV-RQJHMYQMSA-N 0 0 128.171 1.000 10 30 ADEERN C[C@H](C=O)C[C@@H](C)C=O 34200015 168519775 /nfs/dbraw/zinc/51/97/75/168519775.db2.gz RQYNDQAKDFMHAQ-KNVOCYPGSA-N 0 0 128.171 1.047 10 30 ADEERN C[C@H](CC#N)[C@H](O)c1ccco1 49804817 168520093 /nfs/dbraw/zinc/52/00/93/168520093.db2.gz LRDVHHYFDRESER-APPZFPTMSA-N 0 0 165.192 1.863 10 30 ADEERN C[C@H](CC#N)Sc1cnn(C)c1 42406161 168520844 /nfs/dbraw/zinc/52/08/44/168520844.db2.gz QLZZQLDNNRBDON-SSDOTTSWSA-N 0 0 181.264 1.814 10 30 ADEERN C[C@H](CC#N)Sc1nncs1 48247749 168520891 /nfs/dbraw/zinc/52/08/91/168520891.db2.gz GKEYMCIQEMPWQO-RXMQYKEDSA-N 0 0 185.277 1.932 10 30 ADEERN C[C@H](CC#N)NCc1ccco1 37871296 168521159 /nfs/dbraw/zinc/52/11/59/168521159.db2.gz GZTHDYAUJFFSGY-MRVPVSSYSA-N 0 0 164.208 1.671 10 30 ADEERN C[C@H](CC#N)[C@H](O)c1ccccn1 49805316 168521314 /nfs/dbraw/zinc/52/13/14/168521314.db2.gz UJROCTUGSBAYTE-SCZZXKLOSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@H](CC#N)[C@H](O)c1ccncc1 49805332 168521495 /nfs/dbraw/zinc/52/14/95/168521495.db2.gz XUBFZXBXTLKJIN-SCZZXKLOSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@H](CC#N)[C@@H](O)c1cccnc1 49805326 168521661 /nfs/dbraw/zinc/52/16/61/168521661.db2.gz RKLKPSXTXONXGC-PSASIEDQSA-N 0 0 176.219 1.665 10 30 ADEERN C[C@H](CC#N)[C@H]1CCCC1=O 76589205 168521806 /nfs/dbraw/zinc/52/18/06/168521806.db2.gz YDGOINVXBXPAMI-HTQZYQBOSA-N 0 0 151.209 1.905 10 30 ADEERN C[C@H](CC=O)CO[C@H]1CCCCO1 38761271 168522042 /nfs/dbraw/zinc/52/20/42/168522042.db2.gz CSDPTDSQXVUMRM-ZJUUUORDSA-N 0 0 186.251 1.755 10 30 ADEERN C[C@H](CC=O)C(=O)C(C)(C)C 75542744 168522496 /nfs/dbraw/zinc/52/24/96/168522496.db2.gz RTQBJVWBWKZNDK-SSDOTTSWSA-N 0 0 156.225 1.827 10 30 ADEERN C[C@H](CC=O)c1ccco1 37630939 168522949 /nfs/dbraw/zinc/52/29/49/168522949.db2.gz NKNFZLZSPPPCSN-SSDOTTSWSA-N 0 0 138.166 1.972 10 30 ADEERN C[C@H](CC=O)Cc1cncs1 75558002 168523272 /nfs/dbraw/zinc/52/32/72/168523272.db2.gz FHOQHFCPGLETJX-SSDOTTSWSA-N 0 0 169.249 1.911 10 30 ADEERN C[C@H](NCC#N)c1ccccc1 20035358 168564535 /nfs/dbraw/zinc/56/45/35/168564535.db2.gz AYJLTTDSQKOMPO-VIFPVBQESA-N 0 0 160.220 1.861 10 30 ADEERN C[C@H](NC[C@@H](C)C#N)c1cnn(C)c1 54181902 168567760 /nfs/dbraw/zinc/56/77/60/168567760.db2.gz FJCXOBOQQHSDFQ-IUCAKERBSA-N 0 0 192.266 1.230 10 30 ADEERN C[C@H](N[C@H](C)C#N)c1ccncc1 43514884 168571248 /nfs/dbraw/zinc/57/12/48/168571248.db2.gz VHTGGFGWPHWYAM-BDAKNGLRSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@H](O)C#Cc1ccccc1C=O 145794788 168572713 /nfs/dbraw/zinc/57/27/13/168572713.db2.gz SITRVBJRISLCAP-VIFPVBQESA-N 0 0 174.199 1.231 10 30 ADEERN C[C@H](O)C#CC1=CCCC1 39049258 168573555 /nfs/dbraw/zinc/57/35/55/168573555.db2.gz JYZQDFCHFFDZID-QMMMGPOBSA-N 0 0 136.194 1.481 10 30 ADEERN C[C@H](O)CC#Cn1cccc1 39049736 168574265 /nfs/dbraw/zinc/57/42/65/168574265.db2.gz KRLUFARPOHZASA-VIFPVBQESA-N 0 0 149.193 1.068 10 30 ADEERN C[C@H](O)CN(C)c1ccccc1C#N 49776534 168578891 /nfs/dbraw/zinc/57/88/91/168578891.db2.gz QXAURTLPKVXEKB-VIFPVBQESA-N 0 0 190.246 1.375 10 30 ADEERN C[C@H](O)CNc1ccc(CC#N)cc1 51601188 168581973 /nfs/dbraw/zinc/58/19/73/168581973.db2.gz KVMPXSHZUBZMKZ-VIFPVBQESA-N 0 0 190.246 1.545 10 30 ADEERN C[C@H](S)C[C@H]1OCCS1 66338600 168587476 /nfs/dbraw/zinc/58/74/76/168587476.db2.gz RLVDBSHCHIZQPW-WDSKDSINSA-N 0 0 164.295 1.784 10 30 ADEERN C[C@H](Oc1ccccc1)/C(N)=N/O 43516493 168587521 /nfs/dbraw/zinc/58/75/21/168587521.db2.gz XJYFXZLJPVLIQP-ZETCQYMHSA-N 0 0 180.207 1.200 10 30 ADEERN C[C@H](Oc1ccccc1F)/C(N)=N/O 43516451 168587957 /nfs/dbraw/zinc/58/79/57/168587957.db2.gz GFFLHTUGLXLYJK-LURJTMIESA-N 0 0 198.197 1.339 10 30 ADEERN C[C@H](S)CC#N 75517326 168588132 /nfs/dbraw/zinc/58/81/32/168588132.db2.gz LXSDLCXVWATQIZ-BYPYZUCNSA-N 0 0 101.174 1.218 10 30 ADEERN C[C@H]1C(=O)CCC[C@@H]1C#N 75525600 168590529 /nfs/dbraw/zinc/59/05/29/168590529.db2.gz QGEQXPHYEPMKKG-RNFRBKRXSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H]1C(=O)CC[C@H]1CC#N 75525579 168591036 /nfs/dbraw/zinc/59/10/36/168591036.db2.gz UICAZIRAYKEPKY-RQJHMYQMSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H]1C(=O)CC[C@@H]1C#N 38433627 168591046 /nfs/dbraw/zinc/59/10/46/168591046.db2.gz KMIJANDKRWVKHE-PHDIDXHHSA-N 0 0 123.155 1.125 10 30 ADEERN C[C@H]1C(=O)CCC[C@H]1C#N 75525596 168591281 /nfs/dbraw/zinc/59/12/81/168591281.db2.gz QGEQXPHYEPMKKG-RQJHMYQMSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H]1C(=O)Nc2ccc(C#N)cc21 83271909 168592065 /nfs/dbraw/zinc/59/20/65/168592065.db2.gz ZQVHFCGGXQNSEX-ZCFIWIBFSA-N 0 0 172.187 1.614 10 30 ADEERN C[C@H]1C=CCC[C@@H]1C=O 39254594 168592095 /nfs/dbraw/zinc/59/20/95/168592095.db2.gz OZZQRADTCITSML-JGVFFNPUSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@H]1CC(=O)C2=C(CCC2)O1 196261476 168593624 /nfs/dbraw/zinc/59/36/24/168593624.db2.gz MPCWOKXRBCLPPU-LURJTMIESA-N 0 0 152.193 1.802 10 30 ADEERN C[C@H]1CC(=O)NC2=C1C(=O)CCC2 205224582 168593739 /nfs/dbraw/zinc/59/37/39/168593739.db2.gz SKXCGDZTMKBLJO-LURJTMIESA-N 0 0 179.219 1.150 10 30 ADEERN C[C@H]1CC(=O)CC[C@H]1C#N 75525671 168594537 /nfs/dbraw/zinc/59/45/37/168594537.db2.gz QJAZUEGARLFUCM-BQBZGAKWSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H]1CC(=O)[C@](C)(C=O)C1 39060738 168595180 /nfs/dbraw/zinc/59/51/80/168595180.db2.gz BMJHKWLPZSHDME-XPUUQOCRSA-N 0 0 140.182 1.191 10 30 ADEERN C[C@H]1CC=CC[C@H]1COCC=O 50160324 168596556 /nfs/dbraw/zinc/59/65/56/168596556.db2.gz JRVNAHJIWRWSKE-UWVGGRQHSA-N 0 0 168.236 1.804 10 30 ADEERN C[C@H]1CCC(=O)C=C1N1CCCC1 62719019 168596655 /nfs/dbraw/zinc/59/66/55/168596655.db2.gz CRJNFQRTYAICHK-VIFPVBQESA-N 0 0 179.263 1.965 10 30 ADEERN C[C@H]1CCC(=O)N(CCC#N)CC1 15937283 168597980 /nfs/dbraw/zinc/59/79/80/168597980.db2.gz YLDYKMZOXFPBBL-VIFPVBQESA-N 0 0 180.251 1.549 10 30 ADEERN C[C@H]1CCCC[C@@H]1OC[C@@H]1CO1 19440754 168601331 /nfs/dbraw/zinc/60/13/31/168601331.db2.gz ZXKVYQKEWFRTAT-GUBZILKMSA-N 0 0 170.252 1.981 10 30 ADEERN C[C@H]1CCCC[C@H]1OC/C(N)=N/O 19517236 168603637 /nfs/dbraw/zinc/60/36/37/168603637.db2.gz CKKZNKCTOXAMPV-JGVFFNPUSA-N 0 0 186.255 1.328 10 30 ADEERN C[C@H]1CCC[C@@H](OC/C(N)=N/O)C1 20516508 168609867 /nfs/dbraw/zinc/60/98/67/168609867.db2.gz BESALPAPWNAZLN-JGVFFNPUSA-N 0 0 186.255 1.328 10 30 ADEERN C[C@H]1CCCc2cc(C#N)c(N)nc21 50871170 168612830 /nfs/dbraw/zinc/61/28/30/168612830.db2.gz VAXNOMSVVZNLEZ-ZETCQYMHSA-N 0 0 187.246 1.975 10 30 ADEERN C[C@H]1CCN(C(=O)CC#N)[C@@H](C)C1 51733696 168614276 /nfs/dbraw/zinc/61/42/76/168614276.db2.gz KAOVGQQSIMUVNR-IUCAKERBSA-N 0 0 180.251 1.547 10 30 ADEERN C[C@H]1CCN(C(=O)CC#N)[C@H](C)C1 51733692 168614798 /nfs/dbraw/zinc/61/47/98/168614798.db2.gz KAOVGQQSIMUVNR-DTWKUNHWSA-N 0 0 180.251 1.547 10 30 ADEERN C[C@H]1CCN(C(=O)N[C@H](C)CC#N)C1 334454545 168614977 /nfs/dbraw/zinc/61/49/77/168614977.db2.gz FJUJDZUHBQODCY-DTWKUNHWSA-N 0 0 195.266 1.340 10 30 ADEERN C[C@H]1CC[C@@H](Cn2ccnc2C#N)O1 232044818 168622433 /nfs/dbraw/zinc/62/24/33/168622433.db2.gz LGLQGICIBJJVEN-IUCAKERBSA-N 0 0 191.234 1.322 10 30 ADEERN C[C@H]1CC[C@@]2(CC(=O)C=CO2)O1 196191614 168623556 /nfs/dbraw/zinc/62/35/56/168623556.db2.gz ZFVVNICAOVAXKJ-CBAPKCEASA-N 0 0 168.192 1.385 10 30 ADEERN C[C@H]1CC[C@H](C(C)(C)C=O)C1=O 75556732 168623881 /nfs/dbraw/zinc/62/38/81/168623881.db2.gz MJSGLUZHQFEJLF-YUMQZZPRSA-N 0 0 168.236 1.827 10 30 ADEERN C[C@H]1CCc2cc(C#N)c(=O)[nH]c2C1 49806283 168626178 /nfs/dbraw/zinc/62/61/78/168626178.db2.gz UWPWOTUODQYFIA-ZETCQYMHSA-N 0 0 188.230 1.371 10 30 ADEERN C[C@H]1CC[C@H]1NC(=O)CC(C)(C)C#N 334437435 168626514 /nfs/dbraw/zinc/62/65/14/168626514.db2.gz IDRGQSDCTSCEQC-DTWKUNHWSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@H]1CCc2[nH]nc(C#N)c21 28381766 168626558 /nfs/dbraw/zinc/62/65/58/168626558.db2.gz CKAGOGCNWZHYPL-YFKPBYRVSA-N 0 0 147.181 1.331 10 30 ADEERN C[C@H]1CC[C@](C)(C=O)C1=O 34365065 168627387 /nfs/dbraw/zinc/62/73/87/168627387.db2.gz JFVVUALTOMCKKH-POYBYMJQSA-N 0 0 140.182 1.191 10 30 ADEERN C[C@H]1COC[C@H](C)C1S 95091008 168645650 /nfs/dbraw/zinc/64/56/50/168645650.db2.gz SVOSPKXTQSDJLZ-WDSKDSINSA-N 0 0 146.255 1.587 10 30 ADEERN C[C@H]1C[C@@H](C)N1c1ncccc1C#N 335722639 168648944 /nfs/dbraw/zinc/64/89/44/168648944.db2.gz UVCBVWQNMHFFKR-DTORHVGOSA-N 0 0 187.246 1.940 10 30 ADEERN C[C@H]1C[C@@H](C)N1c1cccc(C#N)n1 335861288 168649132 /nfs/dbraw/zinc/64/91/32/168649132.db2.gz ARHQIEFSYKWASI-DTORHVGOSA-N 0 0 187.246 1.940 10 30 ADEERN C[C@H]1C[C@@H](C=O)CCS1 39061475 168652199 /nfs/dbraw/zinc/65/21/99/168652199.db2.gz VEJDLUCORFTSKY-BQBZGAKWSA-N 0 0 144.239 1.717 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)N1CCC(=NO)CC1 19518432 168652901 /nfs/dbraw/zinc/65/29/01/168652901.db2.gz AMMBCKXTPPPKDF-CBAPKCEASA-N 0 0 196.250 1.095 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)NC1(C#N)CCCC1 40216324 168653524 /nfs/dbraw/zinc/65/35/24/168653524.db2.gz RZBHOQUVHNMKMB-IUCAKERBSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)N(C)C[C@@H](C)C#N 42460543 168654386 /nfs/dbraw/zinc/65/43/86/168654386.db2.gz PWDPWEMFNCEAID-CIUDSAMLSA-N 0 0 180.251 1.260 10 30 ADEERN C[C@H]1C[C@@H]1Nc1ccc(N)cc1C#N 52274574 168654711 /nfs/dbraw/zinc/65/47/11/168654711.db2.gz SCUIOVIMAAQXHR-CPCISQLKSA-N 0 0 187.246 1.961 10 30 ADEERN C[C@H]1C[C@@H]1Nc1ccc(C#N)cc1N 52274281 168654822 /nfs/dbraw/zinc/65/48/22/168654822.db2.gz MXPRMOPVOJKSNX-CPCISQLKSA-N 0 0 187.246 1.961 10 30 ADEERN C[C@H]1C[C@@H]1Nc1cccc(C#N)n1 80119172 168656014 /nfs/dbraw/zinc/65/60/14/168656014.db2.gz WTLZRUVMTDKBRX-CBAPKCEASA-N 0 0 173.219 1.774 10 30 ADEERN C[C@H]1C[C@H](C=O)CCS1 39061474 168658032 /nfs/dbraw/zinc/65/80/32/168658032.db2.gz VEJDLUCORFTSKY-NKWVEPMBSA-N 0 0 144.239 1.717 10 30 ADEERN C[C@H]1C[C@H]1C(=O)N(C)[C@@H](C)C#N 45142488 168661811 /nfs/dbraw/zinc/66/18/11/168661811.db2.gz NABPTVYZQKMHIS-BIIVOSGPSA-N 0 0 166.224 1.013 10 30 ADEERN C[C@H]1C[C@H]1C(=O)N(C)C[C@@H](C)C#N 42460547 168662076 /nfs/dbraw/zinc/66/20/76/168662076.db2.gz PWDPWEMFNCEAID-XHNCKOQMSA-N 0 0 180.251 1.260 10 30 ADEERN C[C@H]1C[C@H]1Nc1cccc(C#N)n1 80119180 168663425 /nfs/dbraw/zinc/66/34/25/168663425.db2.gz WTLZRUVMTDKBRX-IONNQARKSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@H]1C[C@H]1Nc1ccc(C#N)cc1N 52274284 168663898 /nfs/dbraw/zinc/66/38/98/168663898.db2.gz MXPRMOPVOJKSNX-WRWORJQWSA-N 0 0 187.246 1.961 10 30 ADEERN C[C@H]1C[C@H]1NC(=O)C1(C#N)CCCC1 52290365 168664049 /nfs/dbraw/zinc/66/40/49/168664049.db2.gz QWJQOUUGGXFBBY-DTWKUNHWSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@H]1C[C@H]1c1ccc(/C(N)=N/O)o1 36893245 168665201 /nfs/dbraw/zinc/66/52/01/168665201.db2.gz CVCYWUFOWVEMQS-NTSWFWBYSA-N 0 0 180.207 1.498 10 30 ADEERN C[C@H]1C[C@H]1Nc1nccnc1C#N 54378367 168665272 /nfs/dbraw/zinc/66/52/72/168665272.db2.gz ACMGMXKZJWNQIU-NKWVEPMBSA-N 0 0 174.207 1.169 10 30 ADEERN C[C@H]1Cc2cc(C#CCO)ccc2O1 37470661 168665277 /nfs/dbraw/zinc/66/52/77/168665277.db2.gz WTHVVGRYUCEJDC-VIFPVBQESA-N 0 0 188.226 1.354 10 30 ADEERN C[C@H]1Cc2ccccc2N1CC=O 43803102 168666665 /nfs/dbraw/zinc/66/66/65/168666665.db2.gz RYXNJIGSHDCDAM-VIFPVBQESA-N 0 0 175.231 1.637 10 30 ADEERN C[C@H]1OC(C)(C)O[C@]1(C)C=O 39063298 168672544 /nfs/dbraw/zinc/67/25/44/168672544.db2.gz XYIRIOGOODPXIG-HTRCEHHLSA-N 0 0 158.197 1.115 10 30 ADEERN C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C=O 6067081 168675067 /nfs/dbraw/zinc/67/50/67/168675067.db2.gz ZZQYFYSMSNWWNS-UYXSQOIJSA-N 0 0 136.194 1.644 10 30 ADEERN C[C@](Cl)(C#N)CCC=O 75537696 168679134 /nfs/dbraw/zinc/67/91/34/168679134.db2.gz RWADGINRAMHXIH-ZCFIWIBFSA-N 0 0 145.589 1.487 10 30 ADEERN C[C@](N)(C#N)CCc1ccc(O)cc1 22221208 168679280 /nfs/dbraw/zinc/67/92/80/168679280.db2.gz PZEPVDLIQJUKDJ-LLVKDONJSA-N 0 0 190.246 1.566 10 30 ADEERN C[C@](C#N)(CS)c1ccccn1 75568724 168680003 /nfs/dbraw/zinc/68/00/03/168680003.db2.gz DMGDNIIIAZMUQQ-VIFPVBQESA-N 0 0 178.260 1.793 10 30 ADEERN C[C@](N)(C#N)c1c(F)cccc1F 19257678 168680767 /nfs/dbraw/zinc/68/07/67/168680767.db2.gz UJHLZPJHRBWIHO-VIFPVBQESA-N 0 0 182.173 1.662 10 30 ADEERN C[C@]1(C#N)CCC[C@](C)(C#N)N1 104832925 168682641 /nfs/dbraw/zinc/68/26/41/168682641.db2.gz ZLGZDACOBUIWSM-RKDXNWHRSA-N 0 0 163.224 1.324 10 30 ADEERN C[C@]1(C#N)C(=O)Nc2ccccc21 75562281 168683107 /nfs/dbraw/zinc/68/31/07/168683107.db2.gz BWVKWFDKHWDJCN-SNVBAGLBSA-N 0 0 172.187 1.420 10 30 ADEERN C[C@]1(C#N)O[C@]12C=CCCC2 39132146 168683850 /nfs/dbraw/zinc/68/38/50/168683850.db2.gz PEXANCNQHSZJNV-BDAKNGLRSA-N 0 0 149.193 1.778 10 30 ADEERN C[C@]1(Cn2cnc3ccccc32)CO1 45238287 168685560 /nfs/dbraw/zinc/68/55/60/168685560.db2.gz NLPLXNYSITWFEM-NSHDSACASA-N 0 0 188.230 1.825 10 30 ADEERN C[C@]1(C=O)C[C@@H]2CCCCN2O1 75557821 168685675 /nfs/dbraw/zinc/68/56/75/168685675.db2.gz RSHSUDGQCDLODJ-DTWKUNHWSA-N 0 0 169.224 1.134 10 30 ADEERN C[C@]1(CCC#N)C(=O)CC[C@H]1O 75555295 168686605 /nfs/dbraw/zinc/68/66/05/168686605.db2.gz YGOZMUKIAMBNJA-VXNVDRBHSA-N 0 0 167.208 1.020 10 30 ADEERN C[C@]1(C=O)CCCCC1=O 38233915 168686777 /nfs/dbraw/zinc/68/67/77/168686777.db2.gz NGOXDDFBXWVZEY-MRVPVSSYSA-N 0 0 140.182 1.335 10 30 ADEERN C[C@]1(Cl)C(=O)CCC[C@@H]1C#N 75561753 168686816 /nfs/dbraw/zinc/68/68/16/168686816.db2.gz VDEGRHYUNBAYAW-HTRCEHHLSA-N 0 0 171.627 1.877 10 30 ADEERN C[C@]1(O)CCCC[C@@H]1C#N 62715398 168688047 /nfs/dbraw/zinc/68/80/47/168688047.db2.gz CAKHUPZKHHNUTB-SFYZADRCSA-N 0 0 139.198 1.451 10 30 ADEERN C[C@]1(O)CCCC[C@@H]1C=O 39061040 168688283 /nfs/dbraw/zinc/68/82/83/168688283.db2.gz BHWDMPNETVATAS-SFYZADRCSA-N 0 0 142.198 1.127 10 30 ADEERN C[C@]1(O)CCC[C@H]1C#N 75521473 168688291 /nfs/dbraw/zinc/68/82/91/168688291.db2.gz REDYMNGBHYQBOS-BQBZGAKWSA-N 0 0 125.171 1.061 10 30 ADEERN C[C@]1(F)CCC[C@H]2O[C@]21C#N 39088626 168688363 /nfs/dbraw/zinc/68/83/63/168688363.db2.gz CYEIYWJAYRHWCC-GJMOJQLCSA-N 0 0 155.172 1.560 10 30 ADEERN C[C@]1([N+](=O)[O-])Oc2ccccc2C1=O 1717905 168689399 /nfs/dbraw/zinc/68/93/99/168689399.db2.gz AWVSFYPKQFNDEM-VIFPVBQESA-N 0 0 193.158 1.255 10 30 ADEERN C[C@]1(c2ccccn2)CO1 38433662 168689697 /nfs/dbraw/zinc/68/96/97/168689697.db2.gz GLXORJUVWDNWDN-MRVPVSSYSA-N 0 0 135.166 1.327 10 30 ADEERN C[C@]12C=CC(=O)[C@@]1(C)C=CC2=O 6253874 168691176 /nfs/dbraw/zinc/69/11/76/168691176.db2.gz OPSKAIBNBJNZNA-NXEZZACHSA-N 0 0 162.188 1.277 10 30 ADEERN C[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CC#N 5673918 168691304 /nfs/dbraw/zinc/69/13/04/168691304.db2.gz JLSKWRPGSDQDKJ-ONOSFVFSSA-N 0 0 191.230 1.474 10 30 ADEERN C[C@]12CCC(=O)C=C1CCCC(=O)N2 62720088 168691348 /nfs/dbraw/zinc/69/13/48/168691348.db2.gz OAOOWYZVFBUPLD-NSHDSACASA-N 0 0 193.246 1.335 10 30 ADEERN Cc1[nH]c(C#N)cc1C=O 3273930 168696135 /nfs/dbraw/zinc/69/61/35/168696135.db2.gz LBNFNJROPUKDPR-UHFFFAOYSA-N 0 0 134.138 1.007 10 30 ADEERN Cc1[nH]c(Br)nc1C#N 75577038 168696492 /nfs/dbraw/zinc/69/64/92/168696492.db2.gz UAYQIAJLYLSFCL-UHFFFAOYSA-N 0 0 186.012 1.352 10 30 ADEERN Cc1c(C#N)cncc1OC1CC1 95736369 168704934 /nfs/dbraw/zinc/70/49/34/168704934.db2.gz JMRPLHFETMRXRW-UHFFFAOYSA-N 0 0 174.203 1.803 10 30 ADEERN Cc1c(C#N)c(N)n(C)c1CC(C)C 75580335 168705410 /nfs/dbraw/zinc/70/54/10/168705410.db2.gz IDGDWZPYMAUOHA-UHFFFAOYSA-N 0 0 191.278 1.986 10 30 ADEERN Cc1c(C#N)c(N)n(C2CC2)c1C 36938876 168705883 /nfs/dbraw/zinc/70/58/83/168705883.db2.gz ZJPPDJQMDGFMEE-UHFFFAOYSA-N 0 0 175.235 1.894 10 30 ADEERN Cc1c(CC#N)cncc1CC#N 44369063 168708288 /nfs/dbraw/zinc/70/82/88/168708288.db2.gz VLHHMKRZTLKIMW-UHFFFAOYSA-N 0 0 171.203 1.522 10 30 ADEERN Cc1c(CCC#N)c[nH]c1C=O 45814682 168709574 /nfs/dbraw/zinc/70/95/74/168709574.db2.gz QUWRIPIBVYARBA-UHFFFAOYSA-N 0 0 162.192 1.592 10 30 ADEERN Cc1cc(-n2cnc(C#N)n2)ccc1N 61841582 168724686 /nfs/dbraw/zinc/72/46/86/168724686.db2.gz GLVLNZVQRDIJDE-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN Cc1cc(C#N)nn1CC(C)C 77261469 168730266 /nfs/dbraw/zinc/73/02/66/168730266.db2.gz YYQWWCBOLYUGBJ-UHFFFAOYSA-N 0 0 163.224 1.719 10 30 ADEERN Cc1cc(C#N)c2nccn2c1 89202552 168730458 /nfs/dbraw/zinc/73/04/58/168730458.db2.gz SCTDFMNXEFCVQF-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1cc(C#N)ccc1C(=O)N(C)C 335724153 168730747 /nfs/dbraw/zinc/73/07/47/168730747.db2.gz OBPOPNGUIZZDPQ-UHFFFAOYSA-N 0 0 188.230 1.569 10 30 ADEERN Cc1cc(C(=O)NCC#N)c(C)o1 37714196 168730955 /nfs/dbraw/zinc/73/09/55/168730955.db2.gz DMPUUUVKFUPBOB-UHFFFAOYSA-N 0 0 178.191 1.150 10 30 ADEERN Cc1cc(C)c(OCC#N)c(N)c1 50441796 168740199 /nfs/dbraw/zinc/74/01/99/168740199.db2.gz APQVZRRPLDMGKC-UHFFFAOYSA-N 0 0 176.219 1.788 10 30 ADEERN Cc1cc(C)cc(NC2=NCCO2)c1 28648602 168744060 /nfs/dbraw/zinc/74/40/60/168744060.db2.gz XJNZRBXVASBESS-UHFFFAOYSA-N 0 0 190.246 1.911 10 30 ADEERN Cc1cc(C)cc(OC/C(N)=N/O)c1 19506789 168746064 /nfs/dbraw/zinc/74/60/64/168746064.db2.gz VSTKUEXMLFVGFK-UHFFFAOYSA-N 0 0 194.234 1.429 10 30 ADEERN Cc1cc(C)n(C[C@H](C)C#N)c(=O)n1 36677065 168746639 /nfs/dbraw/zinc/74/66/39/168746639.db2.gz OWTTVMNKHCLKDD-SSDOTTSWSA-N 0 0 191.234 1.020 10 30 ADEERN Cc1cc(C)n(-c2cc(C#N)ccn2)n1 19510543 168746983 /nfs/dbraw/zinc/74/69/83/168746983.db2.gz YMIWNPKYOIUFPP-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN Cc1cc(C)n(CCS)n1 33803222 168747103 /nfs/dbraw/zinc/74/71/03/168747103.db2.gz KTJUMXYXXDUCNU-UHFFFAOYSA-N 0 0 156.254 1.430 10 30 ADEERN Cc1cc(C)nc(C(C)(C)C=O)n1 75568667 168749806 /nfs/dbraw/zinc/74/98/06/168749806.db2.gz GZUVCWIDUVPSLY-UHFFFAOYSA-N 0 0 178.235 1.570 10 30 ADEERN Cc1cc(C2CC2)c(C#N)c(=O)[nH]1 75562586 168750463 /nfs/dbraw/zinc/75/04/63/168750463.db2.gz PQYDGUICOMJCLY-UHFFFAOYSA-N 0 0 174.203 1.432 10 30 in-vitro ADEERN Cc1cc(C2CC2)nc(C#N)n1 116408310 168750634 /nfs/dbraw/zinc/75/06/34/168750634.db2.gz AIHWUODHASMTMF-UHFFFAOYSA-N 0 0 159.192 1.534 10 30 ADEERN Cc1cc(CC#N)c(C)c(NN)c1 34611775 168750766 /nfs/dbraw/zinc/75/07/66/168750766.db2.gz HSKLCAAEKBZGFD-UHFFFAOYSA-N 0 0 175.235 1.655 10 30 ADEERN Cc1cc(CC=O)cc2c1C(=O)OC2 145943735 168752761 /nfs/dbraw/zinc/75/27/61/168752761.db2.gz LFOSWVOAEZLXCE-UHFFFAOYSA-N 0 0 190.198 1.407 10 30 ADEERN Cc1cc(CCCC=O)on1 39112891 168752847 /nfs/dbraw/zinc/75/28/47/168752847.db2.gz COBUDDDCWAJXHY-UHFFFAOYSA-N 0 0 153.181 1.505 10 30 ADEERN Cc1cc(CO)cc(C)c1OCC#N 20425014 168758687 /nfs/dbraw/zinc/75/86/87/168758687.db2.gz AHAYKQGNXCMUMG-UHFFFAOYSA-N 0 0 191.230 1.698 10 30 ADEERN Cc1cc(Cl)ccc1NC(N)N=N 59299495 168759452 /nfs/dbraw/zinc/75/94/52/168759452.db2.gz PKNMORWOTIKCFJ-UHFFFAOYSA-N 0 0 198.657 1.058 10 30 ADEERN Cc1cc(Cl)n2cnc(C#N)c2n1 38885886 168761532 /nfs/dbraw/zinc/76/15/32/168761532.db2.gz JAMSJKSQIFVLJZ-UHFFFAOYSA-N 0 0 192.609 1.563 10 30 ADEERN Cc1cc(Cn2cc(C#N)cn2)no1 306285932 168761762 /nfs/dbraw/zinc/76/17/62/168761762.db2.gz VZTQKAHVXHNAHN-UHFFFAOYSA-N 0 0 188.190 1.100 10 30 ADEERN Cc1cc(F)ccc1[C@H](N)C#N 50579357 168762400 /nfs/dbraw/zinc/76/24/00/168762400.db2.gz HHWYBNBZHWLBKR-SECBINFHSA-N 0 0 164.183 1.658 10 30 ADEERN Cc1cc(F)ccc1C#CCCO 37470455 168762738 /nfs/dbraw/zinc/76/27/38/168762738.db2.gz DHYNKXMPIIPNJN-UHFFFAOYSA-N 0 0 178.206 1.868 10 30 ADEERN Cc1cc(N(C)CCC#N)ccc1N 35277557 168763817 /nfs/dbraw/zinc/76/38/17/168763817.db2.gz JZQVFTVNMDXMKV-UHFFFAOYSA-N 0 0 189.262 1.927 10 30 ADEERN Cc1cc(N)[nH]c(=S)c1C#N 33846059 168764514 /nfs/dbraw/zinc/76/45/14/168764514.db2.gz FOWBBXNPGJRWLJ-UHFFFAOYSA-N 0 0 165.221 1.506 10 30 ADEERN Cc1cc(N)nn1CCCCC#N 67799604 168768626 /nfs/dbraw/zinc/76/86/26/168768626.db2.gz PTZGZABRRAYFBL-UHFFFAOYSA-N 0 0 178.239 1.468 10 30 ADEERN Cc1cc(NCCS)no1 39113020 168772813 /nfs/dbraw/zinc/77/28/13/168772813.db2.gz NTYBVADMHWSUQI-UHFFFAOYSA-N 0 0 158.226 1.325 10 30 ADEERN Cc1cc(O)c(C#N)cc1F 39059293 168774360 /nfs/dbraw/zinc/77/43/60/168774360.db2.gz YJRQHGRZANYDEW-UHFFFAOYSA-N 0 0 151.140 1.711 10 30 ADEERN CC1=C(C#N)SC(=O)C1 261494118 168775690 /nfs/dbraw/zinc/77/56/90/168775690.db2.gz QHFDIRKIYMMSRE-UHFFFAOYSA-N 0 0 139.179 1.634 10 30 ADEERN Cc1cc(OCC=O)ccc1[N+](=O)[O-] 43803802 168775882 /nfs/dbraw/zinc/77/58/82/168775882.db2.gz CBJGSZYKOPZKDA-UHFFFAOYSA-N 0 0 195.174 1.481 10 30 ADEERN Cc1cc(SCC#N)no1 39112936 168777268 /nfs/dbraw/zinc/77/72/68/168777268.db2.gz BHFLALQIORYSHV-UHFFFAOYSA-N 0 0 154.194 1.599 10 30 ADEERN Cc1cc([C@H](N)C#N)ccc1F 50558723 168781348 /nfs/dbraw/zinc/78/13/48/168781348.db2.gz YMDJIIPVIVEKJB-SECBINFHSA-N 0 0 164.183 1.658 10 30 ADEERN Cc1cc2c(cc1C#N)OCCO2 82587762 168786215 /nfs/dbraw/zinc/78/62/15/168786215.db2.gz RQYKLLNKIJKPFQ-UHFFFAOYSA-N 0 0 175.187 1.638 10 30 ADEERN Cc1cc2c(cc1CC=O)COC2=O 146222141 168786907 /nfs/dbraw/zinc/78/69/07/168786907.db2.gz ORNGDYSJSBAQMW-UHFFFAOYSA-N 0 0 190.198 1.407 10 30 ADEERN Cc1cc2c(cc1[C@@H]1CO1)OCCO2 82530556 168788150 /nfs/dbraw/zinc/78/81/50/168788150.db2.gz TVIQCDIPNBGOQB-NSHDSACASA-N 0 0 192.214 1.838 10 30 ADEERN Cc1cc2nnn(CC#N)c2cc1C 57834263 168791473 /nfs/dbraw/zinc/79/14/73/168791473.db2.gz HCBNZHIYVXYVKA-UHFFFAOYSA-N 0 0 186.218 1.572 10 30 ADEERN Cc1ccc(C(=NN)NC(C)C)o1 42036425 168795932 /nfs/dbraw/zinc/79/59/32/168795932.db2.gz GPSVQNGMHVMXKS-UHFFFAOYSA-N 0 0 181.239 1.206 10 30 ADEERN Cc1ccc(-n2nc(C)c(C#N)n2)cc1 34102316 168796359 /nfs/dbraw/zinc/79/63/59/168796359.db2.gz BBIILYRLVQSHCA-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN Cc1ccc(C(=NN)NC2CC2)s1 42036688 168796699 /nfs/dbraw/zinc/79/66/99/168796699.db2.gz MPPMNIDFLVTGRY-UHFFFAOYSA-N 0 0 195.291 1.429 10 30 ADEERN Cc1ccc(C=NN)s1 1627450 168797320 /nfs/dbraw/zinc/79/73/20/168797320.db2.gz RUMZALYHIWWUGO-XBXARRHUSA-N 0 0 140.211 1.349 10 30 ADEERN Cc1ccc(NC2=NCCO2)c(C)c1 28648592 168797540 /nfs/dbraw/zinc/79/75/40/168797540.db2.gz ZWLKCLLXGSRFDE-UHFFFAOYSA-N 0 0 190.246 1.911 10 30 ADEERN Cc1ccc(=O)n(C[C@H](C)C#N)c1 57831052 168797590 /nfs/dbraw/zinc/79/75/90/168797590.db2.gz JTRLBUVRNJKZDY-SECBINFHSA-N 0 0 176.219 1.316 10 30 ADEERN Cc1ccc(/C=N\n2cnnc2)s1 28583 168797893 /nfs/dbraw/zinc/79/78/93/168797893.db2.gz IABVMUQULUPMPA-WCIBSUBMSA-N 0 0 192.247 1.530 10 30 ADEERN Cc1ccc(=O)n(CCC#N)c1 57792383 168797908 /nfs/dbraw/zinc/79/79/08/168797908.db2.gz KYJRJPIFOZSUMS-UHFFFAOYSA-N 0 0 162.192 1.070 10 30 ADEERN Cc1ccc(C)c(C#N)c1O 71462797 168804571 /nfs/dbraw/zinc/80/45/71/168804571.db2.gz XZUREQMMPXTCGT-UHFFFAOYSA-N 0 0 147.177 1.881 10 30 ADEERN Cc1ccc(C)c([C@@H](N)C#N)c1 49670592 168805400 /nfs/dbraw/zinc/80/54/00/168805400.db2.gz KDUFSLFQGMXYMZ-JTQLQIEISA-N 0 0 160.220 1.827 10 30 ADEERN Cc1ccc(C)c(OC[C@H](N)C#N)c1 19665876 168805963 /nfs/dbraw/zinc/80/59/63/168805963.db2.gz IHIDUIIOXFMYIH-SNVBAGLBSA-N 0 0 190.246 1.533 10 30 ADEERN Cc1ccc(C=NO)cn1 255972614 168808305 /nfs/dbraw/zinc/80/83/05/168808305.db2.gz FSXJWNJAHOZWJF-UHFFFAOYSA-N 0 0 136.154 1.198 10 30 ADEERN Cc1ccc(CC#N)o1 12957816 168809664 /nfs/dbraw/zinc/80/96/64/168809664.db2.gz JHIJLFWTUJRTHP-UHFFFAOYSA-N 0 0 121.139 1.654 10 30 ADEERN Cc1ccc(CC#N)cc1[N+](=O)[O-] 95756004 168810620 /nfs/dbraw/zinc/81/06/20/168810620.db2.gz KNWVEVVMAVLJIW-UHFFFAOYSA-N 0 0 176.175 1.969 10 30 ADEERN Cc1ccc(CN[C@@H](C)C#N)cc1 20177462 168814768 /nfs/dbraw/zinc/81/47/68/168814768.db2.gz LXNWWJZMUDEVRD-JTQLQIEISA-N 0 0 174.247 1.997 10 30 ADEERN Cc1ccc(C[C@@H](C)C=O)o1 75539528 168816388 /nfs/dbraw/zinc/81/63/88/168816388.db2.gz IUINOKZVSILFOI-SSDOTTSWSA-N 0 0 152.193 1.966 10 30 ADEERN Cc1ccc(C[C@@H](C#N)N(C)C)cc1 41204274 168816424 /nfs/dbraw/zinc/81/64/24/168816424.db2.gz GBZJADVMDWTKML-LBPRGKRZSA-N 0 0 188.274 1.991 10 30 ADEERN Cc1ccc(C[C@](C)(C#N)NN)cc1 58520994 168817488 /nfs/dbraw/zinc/81/74/88/168817488.db2.gz ZZGBMZIKOJGKOA-LLVKDONJSA-N 0 0 189.262 1.283 10 30 ADEERN Cc1ccc(F)c(C#N)c1N 75926347 168818692 /nfs/dbraw/zinc/81/86/92/168818692.db2.gz RPFFYODLNXWVSG-UHFFFAOYSA-N 0 0 150.156 1.588 10 30 ADEERN Cc1ccc(F)c(C#CCCO)c1 37470413 168818879 /nfs/dbraw/zinc/81/88/79/168818879.db2.gz NLTSNTOKVGQKRP-UHFFFAOYSA-N 0 0 178.206 1.868 10 30 ADEERN Cc1ccc(F)c2c1CCN[C@@H]2C=O 75736230 168820478 /nfs/dbraw/zinc/82/04/78/168820478.db2.gz PMLOCVGYKXAPKI-SNVBAGLBSA-N 0 0 193.221 1.520 10 30 ADEERN Cc1ccc(F)cc1C#CCCO 37470433 168820597 /nfs/dbraw/zinc/82/05/97/168820597.db2.gz ABYVURNOYCFHIX-UHFFFAOYSA-N 0 0 178.206 1.868 10 30 ADEERN Cc1ccc(F)cc1OC[C@H]1CO1 75880989 168820987 /nfs/dbraw/zinc/82/09/87/168820987.db2.gz HAFGHKPILOCXIO-SECBINFHSA-N 0 0 182.194 1.912 10 30 ADEERN Cc1ccc(F)cc1OC[C@@H]1CO1 75880988 168821118 /nfs/dbraw/zinc/82/11/18/168821118.db2.gz HAFGHKPILOCXIO-VIFPVBQESA-N 0 0 182.194 1.912 10 30 ADEERN Cc1ccc(N(C)CCC#N)nc1 19834320 168821352 /nfs/dbraw/zinc/82/13/52/168821352.db2.gz MYRYFOULXMVMMY-UHFFFAOYSA-N 0 0 175.235 1.740 10 30 ADEERN Cc1ccc(N)c(CC#N)c1 95922472 168821913 /nfs/dbraw/zinc/82/19/13/168821913.db2.gz GRRFIWVJHUORHX-UHFFFAOYSA-N 0 0 146.193 1.643 10 30 ADEERN Cc1ccc(N)c(O[C@@H](C)C#N)c1 43513231 168822192 /nfs/dbraw/zinc/82/21/92/168822192.db2.gz ONNDEOCMQJMPMB-QMMMGPOBSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1ccc(N)c(OCC#N)c1 19506079 168822343 /nfs/dbraw/zinc/82/23/43/168822343.db2.gz UFNRQCNFSKWEOQ-UHFFFAOYSA-N 0 0 162.192 1.480 10 30 ADEERN Cc1ccc(N)cc1N(C)CCC#N 53734476 168822995 /nfs/dbraw/zinc/82/29/95/168822995.db2.gz PTAPYVIRYMVUBM-UHFFFAOYSA-N 0 0 189.262 1.927 10 30 ADEERN Cc1ccc(N)cc1O[C@H](C)C#N 43513252 168823455 /nfs/dbraw/zinc/82/34/55/168823455.db2.gz MFZCBWXBUMKJCS-MRVPVSSYSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1ccc(NCC/C(N)=N/O)cc1 21969358 168826502 /nfs/dbraw/zinc/82/65/02/168826502.db2.gz MQOFSGFUYHVWQR-UHFFFAOYSA-N 0 0 193.250 1.543 10 30 ADEERN Cc1ccc(NN=C(C=O)C=O)cc1 75579611 168828345 /nfs/dbraw/zinc/82/83/45/168828345.db2.gz KNANQLASSQHELS-UHFFFAOYSA-N 0 0 190.202 1.161 10 30 ADEERN Cc1ccc(O)c(CS)n1 39059602 168828702 /nfs/dbraw/zinc/82/87/02/168828702.db2.gz FGAPPZXWCXNUCZ-UHFFFAOYSA-N 0 0 155.222 1.525 10 30 ADEERN Cc1ccc(O)cc1CCC=O 38522853 168829265 /nfs/dbraw/zinc/82/92/65/168829265.db2.gz MHEPMQPZMZOKNK-UHFFFAOYSA-N 0 0 164.204 1.832 10 30 ADEERN Cc1ccc(OCC#N)c(N)c1 41045821 168829908 /nfs/dbraw/zinc/82/99/08/168829908.db2.gz OULVSHVMGWQODA-UHFFFAOYSA-N 0 0 162.192 1.480 10 30 ADEERN Cc1ccc(OC[C@H](N)C#N)cc1 19665719 168831024 /nfs/dbraw/zinc/83/10/24/168831024.db2.gz ZNPIYDBPVWULAY-SECBINFHSA-N 0 0 176.219 1.225 10 30 ADEERN Cc1ccc(OC[C@@](C)(N)C#N)cc1 45208001 168831089 /nfs/dbraw/zinc/83/10/89/168831089.db2.gz DPNGJFXFBRTYTA-NSHDSACASA-N 0 0 190.246 1.615 10 30 ADEERN Cc1ccc([C@@H](C#N)CCO)cc1 49805234 168832755 /nfs/dbraw/zinc/83/27/55/168832755.db2.gz MLSAHKSFLSFPML-LLVKDONJSA-N 0 0 175.231 1.985 10 30 ADEERN Cc1ccc([C@@H](C#N)NCCO)s1 53708190 168833177 /nfs/dbraw/zinc/83/31/77/168833177.db2.gz HHRQZHQZUMVMKW-MRVPVSSYSA-N 0 0 196.275 1.203 10 30 ADEERN Cc1ccc([C@@H](C#N)NN)cc1 58517846 168833550 /nfs/dbraw/zinc/83/35/50/168833550.db2.gz BJJGWOUVUTVXOT-SECBINFHSA-N 0 0 161.208 1.023 10 30 ADEERN Cc1ccc(S(C)(=O)=O)c(C#N)c1 71453715 168833638 /nfs/dbraw/zinc/83/36/38/168833638.db2.gz BCNNYSJLYOKUAZ-UHFFFAOYSA-N 0 0 195.243 1.270 10 30 ADEERN Cc1ccc([C@@H](N)C#N)s1 41675108 168834556 /nfs/dbraw/zinc/83/45/56/168834556.db2.gz PWCLEMFFUGOURG-LURJTMIESA-N 0 0 152.222 1.580 10 30 ADEERN Cc1ccc([C@@H](N)C#N)cc1C 37180295 168835748 /nfs/dbraw/zinc/83/57/48/168835748.db2.gz NCLWJODFNUQJPK-JTQLQIEISA-N 0 0 160.220 1.827 10 30 ADEERN Cc1ccc([C@@H](N)C#N)c(C)c1 21949408 168836394 /nfs/dbraw/zinc/83/63/94/168836394.db2.gz OOLIWLZCMAJSIA-JTQLQIEISA-N 0 0 160.220 1.827 10 30 ADEERN Cc1ccc([C@@H](O)C#CC(C)(C)O)o1 77101 168836954 /nfs/dbraw/zinc/83/69/54/168836954.db2.gz YSJQPPZIJRVGME-VIFPVBQESA-N 0 0 194.230 1.396 10 30 ADEERN Cc1ccc([C@@](C)(C#N)NN)c(C)c1 58521014 168838948 /nfs/dbraw/zinc/83/89/48/168838948.db2.gz YVHAVDOKXUTOBW-LLVKDONJSA-N 0 0 189.262 1.506 10 30 ADEERN Cc1ccc([C@@]2(C#N)C[C@@H]2CO)cc1 34577916 168839378 /nfs/dbraw/zinc/83/93/78/168839378.db2.gz CIBGDKPOBCTCCK-NEPJUHHUSA-N 0 0 187.242 1.769 10 30 ADEERN Cc1ccc([C@H](N)C#N)s1 41675103 168840441 /nfs/dbraw/zinc/84/04/41/168840441.db2.gz PWCLEMFFUGOURG-ZCFIWIBFSA-N 0 0 152.222 1.580 10 30 ADEERN Cc1ccc([C@H](C)NCC#N)o1 37980924 168841318 /nfs/dbraw/zinc/84/13/18/168841318.db2.gz YVDOEWCTTIPFGD-QMMMGPOBSA-N 0 0 164.208 1.762 10 30 ADEERN Cc1ccc([C@H](O)C=O)cc1 39201467 168842133 /nfs/dbraw/zinc/84/21/33/168842133.db2.gz RAYOBZZZVWFDKL-SECBINFHSA-N 0 0 150.177 1.227 10 30 ADEERN C=CCN(C)C(=O)c1ccoc1 135868642 343969254 /nfs/dbraw/zinc/96/92/54/343969254.db2.gz GMJUXDNJTVQFST-UHFFFAOYSA-N 0 0 165.192 1.538 10 30 ADEERN Cc1ccc([C@](C)(C#N)NN)cc1C 58521008 168844218 /nfs/dbraw/zinc/84/42/18/168844218.db2.gz RWRJZHNMGLFMTI-NSHDSACASA-N 0 0 189.262 1.506 10 30 ADEERN Cc1ccc([C@](C)(C#N)NN)cc1 58518821 168844534 /nfs/dbraw/zinc/84/45/34/168844534.db2.gz VFAJPRKQHNZJPS-JTQLQIEISA-N 0 0 175.235 1.197 10 30 ADEERN Cc1ccc([N+](=O)[O-])c(OCC=O)c1 43803799 168845650 /nfs/dbraw/zinc/84/56/50/168845650.db2.gz PRGPUBKPRVOPQG-UHFFFAOYSA-N 0 0 195.174 1.481 10 30 ADEERN Cc1ccc2c(C#N)n[nH]c2c1 14984624 168845889 /nfs/dbraw/zinc/84/58/89/168845889.db2.gz FLJTVZAZBXNIED-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 in-vitro ADEERN Cc1ccc2c(c1)C[C@H](C=O)O2 82404889 168848444 /nfs/dbraw/zinc/84/84/44/168848444.db2.gz LFTLUIACIQLIPR-SECBINFHSA-N 0 0 162.188 1.497 10 30 ADEERN Cc1ccc2c(c1)CC(=O)N2O 39133637 168848470 /nfs/dbraw/zinc/84/84/70/168848470.db2.gz UKOHDLVWPXYVPV-UHFFFAOYSA-N 0 0 163.176 1.273 10 30 ADEERN Cc1ccc2c(c1)C[C@H](C#N)C(=O)N2 5760759 168849021 /nfs/dbraw/zinc/84/90/21/168849021.db2.gz UXJYUBOSRFPNNZ-SECBINFHSA-N 0 0 186.214 1.629 10 30 ADEERN Cc1ccc2cc(C#N)c(=O)n(C)c2c1 11728015 168852874 /nfs/dbraw/zinc/85/28/74/168852874.db2.gz VOJIFSZCUUMVSR-UHFFFAOYSA-N 0 0 198.225 1.719 10 30 ADEERN Cc1ccc2c(c1N)C(=O)C(=O)C=C2 75577534 168852952 /nfs/dbraw/zinc/85/29/52/168852952.db2.gz DJNZXMJWRPICLT-UHFFFAOYSA-N 0 0 187.198 1.356 10 30 ADEERN Cc1ccc2nc(C#N)cn2c1 36226523 168854691 /nfs/dbraw/zinc/85/46/91/168854691.db2.gz KRVZWIHOUMSDQI-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1ccc2ncc(C#N)c(NN)c2c1 51151572 168857864 /nfs/dbraw/zinc/85/78/64/168857864.db2.gz JIMRQUYBAFPEFK-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN Cc1cccc(=O)n1C[C@H](C)C#N 37670259 168860251 /nfs/dbraw/zinc/86/02/51/168860251.db2.gz FIIYXNCFRWEGQP-MRVPVSSYSA-N 0 0 176.219 1.316 10 30 ADEERN Cc1cccc(CC#N)c1O 83593217 168863839 /nfs/dbraw/zinc/86/38/39/168863839.db2.gz DEIHZEJPZMMTJJ-UHFFFAOYSA-N 0 0 147.177 1.767 10 30 ADEERN Cc1cccc(CC#N)c1N 95922550 168863858 /nfs/dbraw/zinc/86/38/58/168863858.db2.gz QTYRTNRMFUZQBD-UHFFFAOYSA-N 0 0 146.193 1.643 10 30 ADEERN Cc1cccc(C)c1OC/C(N)=N/O 19518448 168864009 /nfs/dbraw/zinc/86/40/09/168864009.db2.gz ICRNHAUIYXTSTB-UHFFFAOYSA-N 0 0 194.234 1.429 10 30 ADEERN Cc1cccc(CCC#N)n1 39051587 168864492 /nfs/dbraw/zinc/86/44/92/168864492.db2.gz HNRKKMZAPVPPMK-UHFFFAOYSA-N 0 0 146.193 1.846 10 30 ADEERN Cc1cccc(C[C@H](C#N)N(C)C)c1 41204272 168865491 /nfs/dbraw/zinc/86/54/91/168865491.db2.gz YNEXNNSMLNNUBS-GFCCVEGCSA-N 0 0 188.274 1.991 10 30 ADEERN Cc1cccc(N)c1NC(=O)CC#N 83341441 168867679 /nfs/dbraw/zinc/86/76/79/168867679.db2.gz FMWNOZPZVURHBQ-UHFFFAOYSA-N 0 0 189.218 1.429 10 30 ADEERN Cc1cccc(C[C@](C)(N)C#N)c1 41198906 168868571 /nfs/dbraw/zinc/86/85/71/168868571.db2.gz IIUQRGHEHDUGQC-NSHDSACASA-N 0 0 174.247 1.779 10 30 ADEERN Cc1cccc(NC(=O)NCC#N)c1 37489278 168869823 /nfs/dbraw/zinc/86/98/23/168869823.db2.gz IYOAGAVLMGPNII-UHFFFAOYSA-N 0 0 189.218 1.640 10 30 ADEERN Cc1cccc(OC[C@@H](N)C#N)c1C 19665884 168870770 /nfs/dbraw/zinc/87/07/70/168870770.db2.gz VJQKNUTXCNFRGC-JTQLQIEISA-N 0 0 190.246 1.533 10 30 ADEERN Cc1cccc(OC/C(N)=N/O)c1 19486897 168871511 /nfs/dbraw/zinc/87/15/11/168871511.db2.gz PHXBWECYKXHPQY-UHFFFAOYSA-N 0 0 180.207 1.120 10 30 ADEERN Cc1cccc(OCC=O)c1[N+](=O)[O-] 43803822 168871771 /nfs/dbraw/zinc/87/17/71/168871771.db2.gz IYUCAPSGKJJACU-UHFFFAOYSA-N 0 0 195.174 1.481 10 30 ADEERN Cc1cccc(SC[C@H](N)C#N)c1 45366555 168872347 /nfs/dbraw/zinc/87/23/47/168872347.db2.gz BRKGPPXIEXWVQF-SECBINFHSA-N 0 0 192.287 1.938 10 30 ADEERN Cc1cccc([C@@H](C#N)CCO)c1 49805232 168872539 /nfs/dbraw/zinc/87/25/39/168872539.db2.gz NUYQVWSUUDKDRS-LLVKDONJSA-N 0 0 175.231 1.985 10 30 ADEERN Cc1cccc([C@@H]2CO2)n1 18899543 168873247 /nfs/dbraw/zinc/87/32/47/168873247.db2.gz SYPUSOJEWTYLPP-QMMMGPOBSA-N 0 0 135.166 1.461 10 30 ADEERN Cc1cccc([C@H](C#N)NCCO)c1 19987539 168874760 /nfs/dbraw/zinc/87/47/60/168874760.db2.gz NRKPKHBTNQYLJZ-NSHDSACASA-N 0 0 190.246 1.142 10 30 ADEERN Cc1cccc2c(CC#N)[nH]nc12 89196086 168875724 /nfs/dbraw/zinc/87/57/24/168875724.db2.gz MIBSRQWLSDWMNR-UHFFFAOYSA-N 0 0 171.203 1.937 10 30 ADEERN Cc1cccc2c(=O)ccn(CC#N)c12 40174199 168876422 /nfs/dbraw/zinc/87/64/22/168876422.db2.gz XMSNBWHYFYWSLF-UHFFFAOYSA-N 0 0 198.225 1.834 10 30 ADEERN Cc1cccc2c1NC(=O)[C@@H](C#N)C2 11983722 168878939 /nfs/dbraw/zinc/87/89/39/168878939.db2.gz YSCCPVOUVGXLOV-SECBINFHSA-N 0 0 186.214 1.629 10 30 ADEERN Cc1cccc2c1[C@H]1O[C@H]1C2 19654235 168880010 /nfs/dbraw/zinc/88/00/10/168880010.db2.gz LYFVWFUZJCAEIO-WPRPVWTQSA-N 0 0 146.189 1.991 10 30 ADEERN Cc1cccc2c1[C@@H]1O[C@@H]1C2 19654236 168880027 /nfs/dbraw/zinc/88/00/27/168880027.db2.gz LYFVWFUZJCAEIO-PSASIEDQSA-N 0 0 146.189 1.991 10 30 ADEERN Cc1cccc2nc(C#N)cn12 36226524 168880974 /nfs/dbraw/zinc/88/09/74/168880974.db2.gz JTHPGBBVCXJLGS-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1cccnc1/C=N/O 45787113 168883859 /nfs/dbraw/zinc/88/38/59/168883859.db2.gz GYSFJUNVQZYJKY-WEVVVXLNSA-N 0 0 136.154 1.198 10 30 ADEERN Cc1cccnc1/C=N\O 100189367 168884333 /nfs/dbraw/zinc/88/43/33/168884333.db2.gz GYSFJUNVQZYJKY-UITAMQMPSA-N 0 0 136.154 1.198 10 30 ADEERN Cc1cccn2c(C#N)cnc12 5425063 168885149 /nfs/dbraw/zinc/88/51/49/168885149.db2.gz GYJSXBKHBCOASR-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1ccn(-c2ccc(N)cc2C#N)n1 52855842 168885492 /nfs/dbraw/zinc/88/54/92/168885492.db2.gz JFEUYPKAWZXQPB-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN Cc1cccnc1Cn1cc(C#N)cn1 335569284 168886878 /nfs/dbraw/zinc/88/68/78/168886878.db2.gz OPGDIIYCDMWLHW-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN Cc1ccn(CCC#N)c1 34539743 168888199 /nfs/dbraw/zinc/88/81/99/168888199.db2.gz MCPPSIMHVOEBBE-UHFFFAOYSA-N 0 0 134.182 1.710 10 30 ADEERN Cc1ccn(CCCC#N)c(=O)c1 57879290 168889013 /nfs/dbraw/zinc/88/90/13/168889013.db2.gz GNIHIPFLZBUXNP-UHFFFAOYSA-N 0 0 176.219 1.461 10 30 ADEERN Cc1ccnc(NCCF)c1C#N 306555691 168890204 /nfs/dbraw/zinc/89/02/04/168890204.db2.gz HWQXBSWSYDZCAB-UHFFFAOYSA-N 0 0 179.198 1.643 10 30 ADEERN Cc1ccnn1C[C@@H](C)C#N 12463200 168893381 /nfs/dbraw/zinc/89/33/81/168893381.db2.gz DMOZPNPPUFJOHP-ZETCQYMHSA-N 0 0 149.197 1.351 10 30 ADEERN Cc1ccoc1C(=NN)NC(C)(C)C 42036932 168894088 /nfs/dbraw/zinc/89/40/88/168894088.db2.gz BAJAFYOJTMVDBZ-UHFFFAOYSA-N 0 0 195.266 1.596 10 30 ADEERN Cc1cn(-c2cccc(C#N)c2)nc1N 54404869 168896734 /nfs/dbraw/zinc/89/67/34/168896734.db2.gz OOJSKAIETGREIQ-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN Cc1cn(C(C)C)c(=O)c(C#N)c1C 49806603 168897638 /nfs/dbraw/zinc/89/76/38/168897638.db2.gz VAMIDOBRCOSPEJ-UHFFFAOYSA-N 0 0 190.246 1.918 10 30 ADEERN Cc1cn2cnc(C#N)c2c(Cl)n1 89195475 168898580 /nfs/dbraw/zinc/89/85/80/168898580.db2.gz JYCOPJHSKUKCKL-UHFFFAOYSA-N 0 0 192.609 1.563 10 30 ADEERN Cc1cn2c(c1C#N)CCC2 39079560 168899436 /nfs/dbraw/zinc/89/94/36/168899436.db2.gz MSWAGDQZATUUQI-UHFFFAOYSA-N 0 0 146.193 1.614 10 30 ADEERN Cc1cnc(C#N)c(OC2CC2)c1 95736456 168900250 /nfs/dbraw/zinc/90/02/50/168900250.db2.gz FPYOUUIUAGTFNT-UHFFFAOYSA-N 0 0 174.203 1.803 10 30 ADEERN Cc1cnc(C#Cc2ccccc2)nn1 28701663 168901609 /nfs/dbraw/zinc/90/16/09/168901609.db2.gz TZGZRIBTMBECTR-UHFFFAOYSA-N 0 0 195.225 1.580 10 30 ADEERN Cc1cnc(Cl)cc1/C=N/O 95774480 168904372 /nfs/dbraw/zinc/90/43/72/168904372.db2.gz ZPZQEIVAHQADKA-ONNFQVAWSA-N 0 0 170.599 1.852 10 30 ADEERN Cc1cnc(Cn2cc(C#N)cn2)o1 335569289 168905473 /nfs/dbraw/zinc/90/54/73/168905473.db2.gz PTGGTGXRKXIAHC-UHFFFAOYSA-N 0 0 188.190 1.100 10 30 ADEERN Cc1cnc(SC[C@@H]2CO2)nc1 42404644 168907241 /nfs/dbraw/zinc/90/72/41/168907241.db2.gz AHPVPDKHGQYEBZ-ZETCQYMHSA-N 0 0 182.248 1.276 10 30 ADEERN Cc1cnc2c(c1)C(=NO)CCC2 255984084 168908168 /nfs/dbraw/zinc/90/81/68/168908168.db2.gz KUDHCZDRZLSCRY-UHFFFAOYSA-N 0 0 176.219 1.905 10 30 ADEERN Cc1cnc2c(c1)nc(C)n2CC#N 57793136 168908547 /nfs/dbraw/zinc/90/85/47/168908547.db2.gz ZRQIYZLAMMXKRQ-UHFFFAOYSA-N 0 0 186.218 1.572 10 30 ADEERN Cc1cnc2c(c1)ncn2CCC#N 57792553 168909074 /nfs/dbraw/zinc/90/90/74/168909074.db2.gz MCCYITYZRSXXIU-UHFFFAOYSA-N 0 0 186.218 1.653 10 30 ADEERN Cc1cncc(C#N)c1OC1CC1 95736354 168910064 /nfs/dbraw/zinc/91/00/64/168910064.db2.gz QSXIXGIZJGCONJ-UHFFFAOYSA-N 0 0 174.203 1.803 10 30 ADEERN Cc1cncc(Cn2ccnc2C#N)c1 227301613 168910077 /nfs/dbraw/zinc/91/00/77/168910077.db2.gz KQSMHWZSXFFHJN-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN Cc1cnc2cccc(C#N)c2n1 39121589 168910886 /nfs/dbraw/zinc/91/08/86/168910886.db2.gz WJFATLXWZSDPJA-UHFFFAOYSA-N 0 0 169.187 1.810 10 30 ADEERN Cc1cnn(-c2ccc(C#N)cc2N)c1 37676792 168914512 /nfs/dbraw/zinc/91/45/12/168914512.db2.gz IVVXVIMPHRZMOX-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN Cc1cnn(-c2ccc(N)cc2C#N)c1 41021290 168914573 /nfs/dbraw/zinc/91/45/73/168914573.db2.gz OIDSCKWYODKPOI-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN Cc1cnn(CCCCC#N)c1 49579497 168916119 /nfs/dbraw/zinc/91/61/19/168916119.db2.gz OGZQKYGZZMVHOM-UHFFFAOYSA-N 0 0 163.224 1.885 10 30 ADEERN Cc1cnn([C@H](C)C#N)c1 43522464 168916602 /nfs/dbraw/zinc/91/66/02/168916602.db2.gz BAWOFEQUTCQGFY-SSDOTTSWSA-N 0 0 135.170 1.276 10 30 ADEERN Cc1cnn(Cc2cccnc2C#N)c1 61664678 168916652 /nfs/dbraw/zinc/91/66/52/168916652.db2.gz MXOKXRKUPMTZQO-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN Cc1csc(=O)n1C[C@@H](C)C#N 34670456 168919270 /nfs/dbraw/zinc/91/92/70/168919270.db2.gz ZNECXVPOIGPGFG-LURJTMIESA-N 0 0 182.248 1.378 10 30 ADEERN Cc1csc(SC[C@H]2CO2)n1 19863921 168920398 /nfs/dbraw/zinc/92/03/98/168920398.db2.gz BIYZEFLAZRDFBD-ZCFIWIBFSA-N 0 0 187.289 1.942 10 30 ADEERN Cc1csc(CN[C@H](C)C#N)n1 43515162 168921048 /nfs/dbraw/zinc/92/10/48/168921048.db2.gz PAXFFUFUFKFFSZ-ZCFIWIBFSA-N 0 0 181.264 1.453 10 30 ADEERN Cc1csc(CN[C@@H](C)C#N)n1 43515161 168921731 /nfs/dbraw/zinc/92/17/31/168921731.db2.gz PAXFFUFUFKFFSZ-LURJTMIESA-N 0 0 181.264 1.453 10 30 ADEERN Cc1nc(SCCC#N)n[nH]1 41042123 168926684 /nfs/dbraw/zinc/92/66/84/168926684.db2.gz UDGHJSWSXYXCFS-UHFFFAOYSA-N 0 0 168.225 1.119 10 30 ADEERN Cc1nc(C)c(C#N)c(Cl)n1 75085364 168934405 /nfs/dbraw/zinc/93/44/05/168934405.db2.gz LNXQVYJSIURADC-UHFFFAOYSA-N 0 0 167.599 1.619 10 30 ADEERN Cc1nc(C)n(-c2ccc(C#N)cc2)n1 41062767 168935060 /nfs/dbraw/zinc/93/50/60/168935060.db2.gz ZRHMRPDZWLVIJP-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN Cc1nc(C)n(-c2cc(C#N)ccn2)n1 41062764 168935584 /nfs/dbraw/zinc/93/55/84/168935584.db2.gz CWNKVGPNAULHMP-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN Cc1nc(C)n(-c2ccc(C#N)cn2)n1 41062765 168935730 /nfs/dbraw/zinc/93/57/30/168935730.db2.gz NAMAUGTUXMBMNP-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN Cc1nc(CC#N)sc1[C@@H](C)O 44594127 168936745 /nfs/dbraw/zinc/93/67/45/168936745.db2.gz WCQGTCRXCJZYJI-ZCFIWIBFSA-N 0 0 182.248 1.571 10 30 ADEERN Cc1nc(CC#N)sc1[C@H](C)O 44594128 168937129 /nfs/dbraw/zinc/93/71/29/168937129.db2.gz WCQGTCRXCJZYJI-LURJTMIESA-N 0 0 182.248 1.571 10 30 ADEERN Cc1nc(CC#N)ccc1CC#N 44370534 168937298 /nfs/dbraw/zinc/93/72/98/168937298.db2.gz NWCYWURDZKVBSP-UHFFFAOYSA-N 0 0 171.203 1.522 10 30 ADEERN Cc1nc(CN(C)CC#N)oc1C 45059750 168938628 /nfs/dbraw/zinc/93/86/28/168938628.db2.gz GRPZQMPIEFLODC-UHFFFAOYSA-N 0 0 179.223 1.247 10 30 ADEERN Cc1nc(CN(C)[C@H](C)C#N)oc1C 45144077 168939430 /nfs/dbraw/zinc/93/94/30/168939430.db2.gz KMLYQDRQWVKUFH-SSDOTTSWSA-N 0 0 193.250 1.635 10 30 ADEERN Cc1nc(CC=O)cs1 39134456 168939711 /nfs/dbraw/zinc/93/97/11/168939711.db2.gz YQWTYDVCJRICOS-UHFFFAOYSA-N 0 0 141.195 1.193 10 30 ADEERN Cc1nc(CNCC#N)cs1 41011022 168941345 /nfs/dbraw/zinc/94/13/45/168941345.db2.gz JIPCOTHVVMCADD-UHFFFAOYSA-N 0 0 167.237 1.065 10 30 ADEERN Cc1nc(CN[C@H](C)C#N)cs1 43515306 168941626 /nfs/dbraw/zinc/94/16/26/168941626.db2.gz HHXABHKWWISFHC-ZCFIWIBFSA-N 0 0 181.264 1.453 10 30 ADEERN Cc1nc(Cl)sc1C#N 34592188 168942782 /nfs/dbraw/zinc/94/27/82/168942782.db2.gz ADVORKCSYJTITM-UHFFFAOYSA-N 0 0 158.613 1.977 10 30 ADEERN Cc1nc(N)c(C#N)c(C(C)C)n1 95756194 168942792 /nfs/dbraw/zinc/94/27/92/168942792.db2.gz BDJPNMVNZJNBQL-UHFFFAOYSA-N 0 0 176.223 1.362 10 30 ADEERN Cc1nc(N)c(C#N)c2c1CCCC2 82391686 168943001 /nfs/dbraw/zinc/94/30/01/168943001.db2.gz NESQTCBFAQHMSX-UHFFFAOYSA-N 0 0 187.246 1.723 10 30 ADEERN Cc1nc(F)ccc1CC#N 44370922 168943949 /nfs/dbraw/zinc/94/39/49/168943949.db2.gz YZVOLMRMKJSQKT-UHFFFAOYSA-N 0 0 150.156 1.595 10 30 ADEERN Cc1nc(N2CC(C)C2)ccc1C#N 336097713 168946558 /nfs/dbraw/zinc/94/65/58/168946558.db2.gz JGHPBOURDCWSMO-UHFFFAOYSA-N 0 0 187.246 1.718 10 30 ADEERN Cc1nc2c(C)cccn2c1C#N 19767420 168953073 /nfs/dbraw/zinc/95/30/73/168953073.db2.gz VGJCHASEWBZKDB-UHFFFAOYSA-N 0 0 171.203 1.823 10 30 ADEERN Cc1nc2c(s1)C(=O)C=CC2=O 90411278 168955312 /nfs/dbraw/zinc/95/53/12/168955312.db2.gz IVLRKZIPVIULOL-UHFFFAOYSA-N 0 0 179.200 1.387 10 30 ADEERN Cc1nc2cc(C#N)c(C#N)cc2[nH]1 45238586 168956308 /nfs/dbraw/zinc/95/63/08/168956308.db2.gz GRWOZCKXXPGOOB-UHFFFAOYSA-N 0 0 182.186 1.615 10 30 ADEERN Cc1nc2cccnc2n1CCC#N 66346531 168957874 /nfs/dbraw/zinc/95/78/74/168957874.db2.gz IXVNGSDHULWCAV-UHFFFAOYSA-N 0 0 186.218 1.653 10 30 ADEERN Cc1nc2ccncc2cc1C#N 57354298 168958093 /nfs/dbraw/zinc/95/80/93/168958093.db2.gz KSQFTQGEWGEVDM-UHFFFAOYSA-N 0 0 169.187 1.810 10 30 ADEERN Cc1nc2ncc(C#N)cn2c1C 82400218 168959784 /nfs/dbraw/zinc/95/97/84/168959784.db2.gz YIXXDTCWQQVSQR-UHFFFAOYSA-N 0 0 172.191 1.218 10 30 ADEERN Cc1nc2nsc(N)c2cc1C#N 75579701 168960772 /nfs/dbraw/zinc/96/07/72/168960772.db2.gz LNRCWBZAOKLMBA-UHFFFAOYSA-N 0 0 190.231 1.454 10 30 ADEERN Cc1nc2scc(C)n2c1/C=N/O 57324171 168962764 /nfs/dbraw/zinc/96/27/64/168962764.db2.gz JXMBMAMBLXMQQZ-YCRREMRBSA-N 0 0 195.247 1.821 10 30 ADEERN Cc1ncc(CCC#N)s1 57346959 168964626 /nfs/dbraw/zinc/96/46/26/168964626.db2.gz SEMILFSCEANCRD-UHFFFAOYSA-N 0 0 152.222 1.908 10 30 ADEERN Cc1ncc(CN[C@H](C)C#N)s1 43515302 168964654 /nfs/dbraw/zinc/96/46/54/168964654.db2.gz OJWXUVLLDLZSQD-ZCFIWIBFSA-N 0 0 181.264 1.453 10 30 ADEERN Cc1ncccc1CS 34199701 168972392 /nfs/dbraw/zinc/97/23/92/168972392.db2.gz QYCWVQJUHYNSSS-UHFFFAOYSA-N 0 0 139.223 1.820 10 30 ADEERN Cc1nccn1C[C@@H](C)C#N 36986605 168973478 /nfs/dbraw/zinc/97/34/78/168973478.db2.gz OCQCUXCTQBAABS-ZETCQYMHSA-N 0 0 149.197 1.351 10 30 ADEERN Cc1ncn(CC[C@@](C)(N)C#N)c1C 51928032 168975909 /nfs/dbraw/zinc/97/59/09/168975909.db2.gz XRPXZDWUUBMAIV-SNVBAGLBSA-N 0 0 192.266 1.131 10 30 ADEERN Cc1ncsc1CCOC[C@H]1CO1 21948481 168979659 /nfs/dbraw/zinc/97/96/59/168979659.db2.gz MGMNRNZIYIIIQA-QMMMGPOBSA-N 0 0 199.275 1.409 10 30 ADEERN Cc1nn(C)c(C)c1[C@H](C)C#N 45169197 168983214 /nfs/dbraw/zinc/98/32/14/168983214.db2.gz GFMUONLEXDHLOO-ZCFIWIBFSA-N 0 0 163.224 1.664 10 30 ADEERN Cc1nn(C)c(C)c1[C@H](C#N)N(C)C 37354756 168983319 /nfs/dbraw/zinc/98/33/19/168983319.db2.gz FUZAIBRTOXFSAC-VIFPVBQESA-N 0 0 192.266 1.163 10 30 ADEERN Cc1nn([C@H](C)/C(N)=N/O)c(C)c1C 43516429 168986902 /nfs/dbraw/zinc/98/69/02/168986902.db2.gz WCTBUEGZRVVBOK-MRVPVSSYSA-N 0 0 196.254 1.116 10 30 ADEERN Cc1nn2cccnc2c1CS 71471165 168986939 /nfs/dbraw/zinc/98/69/39/168986939.db2.gz NMSWWVLFBVDFFF-UHFFFAOYSA-N 0 0 179.248 1.468 10 30 ADEERN Cc1nn([C@H](C)[C@@H](C)O)cc1C#N 306687826 168986959 /nfs/dbraw/zinc/98/69/59/168986959.db2.gz IGTCSGYYYGJLLE-HTQZYQBOSA-N 0 0 179.223 1.005 10 30 ADEERN Cc1nn(C[C@](C)(N)C#N)c(C)c1C 45207084 168987043 /nfs/dbraw/zinc/98/70/43/168987043.db2.gz HAQDLNGBOSYNSD-SNVBAGLBSA-N 0 0 192.266 1.049 10 30 ADEERN Cc1nn([C@@H](C)[C@H](C)O)cc1C#N 306687829 168987080 /nfs/dbraw/zinc/98/70/80/168987080.db2.gz IGTCSGYYYGJLLE-YUMQZZPRSA-N 0 0 179.223 1.005 10 30 ADEERN Cc1nn2cccnc2c1CC#N 71471243 168987669 /nfs/dbraw/zinc/98/76/69/168987669.db2.gz VWUQSXYWUBCZHY-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN Cc1nn(C[C@@H]2CO2)c(C)c1C 40729878 168988254 /nfs/dbraw/zinc/98/82/54/168988254.db2.gz IOYPLYXHXHRFPN-SECBINFHSA-N 0 0 166.224 1.207 10 30 ADEERN Cc1nnc(CCC#N)s1 6219045 168989489 /nfs/dbraw/zinc/98/94/89/168989489.db2.gz IIAINICYXBMQEP-UHFFFAOYSA-N 0 0 153.210 1.303 10 30 ADEERN Cc1nnc(-c2ccccc2)c(C#N)n1 5669792 168989741 /nfs/dbraw/zinc/98/97/41/168989741.db2.gz RRGXUIOPSNOJDU-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN Cc1nnc(S[C@@H](C)CC#N)o1 51038127 168993136 /nfs/dbraw/zinc/99/31/36/168993136.db2.gz ACXOBSOOSZLSIR-YFKPBYRVSA-N 0 0 183.236 1.772 10 30 ADEERN Cc1nnc(OC(C)C)c(C#N)c1C 40291052 168993475 /nfs/dbraw/zinc/99/34/75/168993475.db2.gz LANAIKFPMMPOAB-UHFFFAOYSA-N 0 0 191.234 1.752 10 30 ADEERN Cc1nnc(SCC=O)s1 43803987 168993669 /nfs/dbraw/zinc/99/36/69/168993669.db2.gz OEVLFDFPKQSARK-UHFFFAOYSA-N 0 0 174.250 1.138 10 30 ADEERN Cc1nncc(C#Cc2ccccc2)n1 28701661 168995627 /nfs/dbraw/zinc/99/56/27/168995627.db2.gz KCXQETJAPUXDMZ-UHFFFAOYSA-N 0 0 195.225 1.580 10 30 ADEERN Cc1noc(C)c1CC=O 75526800 168999266 /nfs/dbraw/zinc/99/92/66/168999266.db2.gz MHZZGUJXNUCLSK-UHFFFAOYSA-N 0 0 139.154 1.033 10 30 ADEERN CC[C@](C)(C#N)C(=O)N[C@@H]1C[C@@H]1C 136238558 343978029 /nfs/dbraw/zinc/97/80/29/343978029.db2.gz MGLCUQJUTSLRRI-QXFUBDJGSA-N 0 0 180.251 1.451 10 30 ADEERN Cc1noc(NC(=O)CC#N)c1C 83340365 169001615 /nfs/dbraw/zinc/00/16/15/169001615.db2.gz QPBYHPUIAOJCFD-UHFFFAOYSA-N 0 0 179.179 1.144 10 30 ADEERN CC[C@@](C)(C#N)C(=O)Nc1cnoc1 136242653 343978037 /nfs/dbraw/zinc/97/80/37/343978037.db2.gz OXTGOUSNLJLEFV-VIFPVBQESA-N 0 0 193.206 1.553 10 30 ADEERN Cc1noc(N)c1SCC#N 39113324 169002265 /nfs/dbraw/zinc/00/22/65/169002265.db2.gz VBLOCMWTMLIJAJ-UHFFFAOYSA-N 0 0 169.209 1.181 10 30 ADEERN Cc1nocc1/C=C\C=N\O 39112860 169002700 /nfs/dbraw/zinc/00/27/00/169002700.db2.gz XXFBOUUKLDRTMA-SOBRUKQLSA-N 0 0 152.153 1.456 10 30 ADEERN Cc1nonc1N=[N+]=[N-] 90366908 169004788 /nfs/dbraw/zinc/00/47/88/169004788.db2.gz QNVIQAGPHHIUJE-UHFFFAOYSA-N 0 0 125.091 1.320 10 30 ADEERN Cc1nsc(C)c1CC#N 2506109 169005249 /nfs/dbraw/zinc/00/52/49/169005249.db2.gz AZUPEAGGWDYJIS-UHFFFAOYSA-N 0 0 152.222 1.826 10 30 ADEERN Cc1nsc(N2CC(C)C2)c1C#N 306668589 169005307 /nfs/dbraw/zinc/00/53/07/169005307.db2.gz KNURASKICXOOTN-UHFFFAOYSA-N 0 0 193.275 1.779 10 30 ADEERN Cc1nonc1N=C(Cl)Cl 90476675 169005536 /nfs/dbraw/zinc/00/55/36/169005536.db2.gz AHCFWXCGIHJDHI-UHFFFAOYSA-N 0 0 179.994 1.843 10 30 ADEERN Cc1nsc(NCCF)c1C#N 306381162 169006043 /nfs/dbraw/zinc/00/60/43/169006043.db2.gz WTQLDUHUVYCXKH-UHFFFAOYSA-N 0 0 185.227 1.705 10 30 ADEERN Cc1oc(C(C)C)nc1CC=O 11968927 169006866 /nfs/dbraw/zinc/00/68/66/169006866.db2.gz ZHNXFXHVWFYFKG-UHFFFAOYSA-N 0 0 167.208 1.848 10 30 ADEERN Cc1nsc(SCCC#N)n1 87514090 169007643 /nfs/dbraw/zinc/00/76/43/169007643.db2.gz DKEYAAACDSCRRL-UHFFFAOYSA-N 0 0 185.277 1.852 10 30 ADEERN Cc1oc(-c2ccco2)nc1CC=O 11968956 169007729 /nfs/dbraw/zinc/00/77/29/169007729.db2.gz ALQOXDVHQZOYMQ-UHFFFAOYSA-N 0 0 191.186 1.984 10 30 ADEERN Cc1oc(C2CC2)nc1CC#N 11585017 169008340 /nfs/dbraw/zinc/00/83/40/169008340.db2.gz QBYQVOKNSZMSHK-UHFFFAOYSA-N 0 0 162.192 1.927 10 30 ADEERN Cc1oc(C2CC2)nc1CC=O 11968935 169008347 /nfs/dbraw/zinc/00/83/47/169008347.db2.gz VDXYOOVHUGTJEF-UHFFFAOYSA-N 0 0 165.192 1.602 10 30 ADEERN Cc1occc1C(=NN)NC(C)(C)C 42036895 169009283 /nfs/dbraw/zinc/00/92/83/169009283.db2.gz JWVNBLSYVNMAIB-UHFFFAOYSA-N 0 0 195.266 1.596 10 30 ADEERN Cc1occc1C(=NN)NC(C)C 42036192 169009477 /nfs/dbraw/zinc/00/94/77/169009477.db2.gz ZXOCOLRODDGDCQ-UHFFFAOYSA-N 0 0 181.239 1.206 10 30 ADEERN Cc1oc(NC(C)C)nc1C#N 75546766 169009857 /nfs/dbraw/zinc/00/98/57/169009857.db2.gz IXBAQDABXVGAQG-UHFFFAOYSA-N 0 0 165.196 1.675 10 30 ADEERN Cc1occc1C(=O)[C@H](C)C#N 36931527 169010803 /nfs/dbraw/zinc/01/08/03/169010803.db2.gz SSCURXVTHAARHG-ZCFIWIBFSA-N 0 0 163.176 1.930 10 30 ADEERN Cc1occc1CN(C)[C@@H](C)C#N 43522094 169010927 /nfs/dbraw/zinc/01/09/27/169010927.db2.gz BEUAVWPFDZAIDX-QMMMGPOBSA-N 0 0 178.235 1.932 10 30 ADEERN Cc1occc1CN(C)CC#N 42375739 169010945 /nfs/dbraw/zinc/01/09/45/169010945.db2.gz GIRQDZXMPJBXAW-UHFFFAOYSA-N 0 0 164.208 1.543 10 30 ADEERN Cc1occc1CN(C)[C@H](C)C#N 43522096 169011316 /nfs/dbraw/zinc/01/13/16/169011316.db2.gz BEUAVWPFDZAIDX-MRVPVSSYSA-N 0 0 178.235 1.932 10 30 ADEERN Cc1occc1[C@@H](C)C=O 75525975 169011475 /nfs/dbraw/zinc/01/14/75/169011475.db2.gz ARGNNENYAGJRLV-LURJTMIESA-N 0 0 138.166 1.890 10 30 ADEERN Cc1occc1C(=O)NCCC#N 48521442 169011750 /nfs/dbraw/zinc/01/17/50/169011750.db2.gz HTFOIXZADXOYMJ-UHFFFAOYSA-N 0 0 178.191 1.232 10 30 ADEERN Cc1occc1C(=O)[C@@H](C)C#N 36931526 169011825 /nfs/dbraw/zinc/01/18/25/169011825.db2.gz SSCURXVTHAARHG-LURJTMIESA-N 0 0 163.176 1.930 10 30 ADEERN Cc1occc1[C@H](C)C=O 75525977 169011898 /nfs/dbraw/zinc/01/18/98/169011898.db2.gz ARGNNENYAGJRLV-ZCFIWIBFSA-N 0 0 138.166 1.890 10 30 ADEERN Cc1occc1CC=O 104839447 169012245 /nfs/dbraw/zinc/01/22/45/169012245.db2.gz RZDHAZFUANWHFP-UHFFFAOYSA-N 0 0 124.139 1.329 10 30 ADEERN CC[C@](C)(C#N)C(=O)Nc1cnoc1 136242688 343978077 /nfs/dbraw/zinc/97/80/77/343978077.db2.gz OXTGOUSNLJLEFV-SECBINFHSA-N 0 0 193.206 1.553 10 30 ADEERN Cc1oncc1/C=C/C=N/O 100278893 169012441 /nfs/dbraw/zinc/01/24/41/169012441.db2.gz LJNBCYAUHHWJKS-CRBCFSCISA-N 0 0 152.153 1.456 10 30 ADEERN Cc1onc(CCC=O)c1C 39112895 169013275 /nfs/dbraw/zinc/01/32/75/169013275.db2.gz BJKQTOVADRVYJG-UHFFFAOYSA-N 0 0 153.181 1.423 10 30 ADEERN Cc1oncc1C(=O)NC(C)(C)C#N 40349672 169013340 /nfs/dbraw/zinc/01/33/40/169013340.db2.gz ROJFOYNYNNYQDA-UHFFFAOYSA-N 0 0 193.206 1.015 10 30 ADEERN Cc1oncc1/C=C/C=N\O 39112859 169013487 /nfs/dbraw/zinc/01/34/87/169013487.db2.gz LJNBCYAUHHWJKS-HOJFPOIOSA-N 0 0 152.153 1.456 10 30 ADEERN Cc1sc(C(=O)OCC#N)cc1N 41048121 169014491 /nfs/dbraw/zinc/01/44/91/169014491.db2.gz OWHZCBLQDWHZSX-UHFFFAOYSA-N 0 0 196.231 1.319 10 30 ADEERN Cc1scc(C#N)c1N 82410639 169014726 /nfs/dbraw/zinc/01/47/26/169014726.db2.gz OVAFGWWYTYVKES-UHFFFAOYSA-N 0 0 138.195 1.510 10 30 ADEERN Cc1scc(C(=O)NCC#N)c1C 306230862 169015183 /nfs/dbraw/zinc/01/51/83/169015183.db2.gz DGKQTWFIVGLDFV-UHFFFAOYSA-N 0 0 194.259 1.618 10 30 ADEERN Cc1sc(C#N)cc1C=O 82408137 169015540 /nfs/dbraw/zinc/01/55/40/169015540.db2.gz ILCIPXWVRKDWNS-UHFFFAOYSA-N 0 0 151.190 1.741 10 30 ADEERN Cc1sccc1C#N 39247339 169015571 /nfs/dbraw/zinc/01/55/71/169015571.db2.gz QIHQWIAXCSASJY-UHFFFAOYSA-N 0 0 123.180 1.928 10 30 ADEERN Cc1oncc1N=[N+]=[N-] 39119935 169015726 /nfs/dbraw/zinc/01/57/26/169015726.db2.gz RCNPULYKKSDYMF-UHFFFAOYSA-N 0 0 124.103 1.925 10 30 ADEERN Cl/N=C/c1cccnc1 211798381 169016093 /nfs/dbraw/zinc/01/60/93/169016093.db2.gz CWUOVDBPCGGYKN-WEVVVXLNSA-N 0 0 140.573 1.654 10 30 ADEERN Cc1snc(Cl)c1C#N 34599120 169016173 /nfs/dbraw/zinc/01/61/73/169016173.db2.gz ZDSWHABLRUZWKW-UHFFFAOYSA-N 0 0 158.613 1.977 10 30 ADEERN Cc1scnc1CCS 39134826 169016239 /nfs/dbraw/zinc/01/62/39/169016239.db2.gz SVRLXSQBNOGDNO-UHFFFAOYSA-N 0 0 159.279 1.924 10 30 ADEERN Cl/N=C/c1ccncc1 211798479 169016453 /nfs/dbraw/zinc/01/64/53/169016453.db2.gz HZMNWOVRVZXUQX-WEVVVXLNSA-N 0 0 140.573 1.654 10 30 ADEERN Cl/N=C/c1ccccn1 211798279 169016865 /nfs/dbraw/zinc/01/68/65/169016865.db2.gz SWOAKQBAZTWXMN-WEVVVXLNSA-N 0 0 140.573 1.654 10 30 ADEERN Clc1cccc(NC2=NCCO2)c1 103194686 169025076 /nfs/dbraw/zinc/02/50/76/169025076.db2.gz XONIOGWWRDGULF-UHFFFAOYSA-N 0 0 196.637 1.947 10 30 ADEERN Clc1nccc(C#CC2CC2)n1 95917493 169027222 /nfs/dbraw/zinc/02/72/22/169027222.db2.gz RODSHBGZEBCRMZ-UHFFFAOYSA-N 0 0 178.622 1.892 10 30 ADEERN Cn1c(=O)oc2ccc(CS)cc21 77295765 169028783 /nfs/dbraw/zinc/02/87/83/169028783.db2.gz LWDBKFVSHBYVMS-UHFFFAOYSA-N 0 0 195.243 1.561 10 30 ADEERN Cn1c(=O)oc2cc(CS)ccc21 77295763 169028918 /nfs/dbraw/zinc/02/89/18/169028918.db2.gz VKBORIPDRYJSFF-UHFFFAOYSA-N 0 0 195.243 1.561 10 30 ADEERN Cn1c(=O)oc2cc(CC#N)ccc21 82588167 169029059 /nfs/dbraw/zinc/02/90/59/169029059.db2.gz UUEYKZZIRVSQOQ-UHFFFAOYSA-N 0 0 188.186 1.198 10 30 ADEERN Cn1c(=O)c(CC#N)cc2ccccc21 49474307 169029205 /nfs/dbraw/zinc/02/92/05/169029205.db2.gz NBXAKWUOVBRJAL-UHFFFAOYSA-N 0 0 198.225 1.605 10 30 ADEERN Cn1c(=O)oc2ccc(C#N)cc21 82587737 169029735 /nfs/dbraw/zinc/02/97/35/169029735.db2.gz BFZJCNVYZDTPSF-UHFFFAOYSA-N 0 0 174.159 1.003 10 30 ADEERN Cn1c(=O)oc2cc(C#N)ccc21 82587736 169029844 /nfs/dbraw/zinc/02/98/44/169029844.db2.gz RLYXRJKPBSGFDD-UHFFFAOYSA-N 0 0 174.159 1.003 10 30 ADEERN Cn1c(/C=N\O)nc2ccccc21 13122212 169030275 /nfs/dbraw/zinc/03/02/75/169030275.db2.gz STCMGNHRWNCRBV-POHAHGRESA-N 0 0 175.191 1.381 10 30 ADEERN Cn1c(-c2ccccc2)cnc1C#N 75847160 169030296 /nfs/dbraw/zinc/03/02/96/169030296.db2.gz IWXUBOGRJBPMMJ-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN Cn1c(C#N)nc2cc(O)ccc21 75847135 169030566 /nfs/dbraw/zinc/03/05/66/169030566.db2.gz RKSWDOWVAWQONV-UHFFFAOYSA-N 0 0 173.175 1.151 10 30 ADEERN Cn1c(C#N)cc2c(N)cccc21 75561038 169030657 /nfs/dbraw/zinc/03/06/57/169030657.db2.gz YOTBFQHHVSZDDN-UHFFFAOYSA-N 0 0 171.203 1.632 10 30 ADEERN Cn1c(C#N)nc2ccc(F)c(F)c21 76083257 169030778 /nfs/dbraw/zinc/03/07/78/169030778.db2.gz WNZQFZYGLHEDRC-UHFFFAOYSA-N 0 0 193.156 1.723 10 30 ADEERN Cn1c(CC#N)nc2c1CCCC2 76095396 169030875 /nfs/dbraw/zinc/03/08/75/169030875.db2.gz JJHJLDUZZHWSFJ-UHFFFAOYSA-N 0 0 175.235 1.365 10 30 ADEERN Cn1c(C#N)nc2c1CCCC2 75847161 169030899 /nfs/dbraw/zinc/03/08/99/169030899.db2.gz MARPCXBFUDFBCM-UHFFFAOYSA-N 0 0 161.208 1.171 10 30 ADEERN Cn1c(C#N)nnc1-c1ccccc1 75847185 169031114 /nfs/dbraw/zinc/03/11/14/169031114.db2.gz DBGAVYPCIWAGCC-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN Cn1c(CC#N)nc2ccc(F)cc21 75973548 169031358 /nfs/dbraw/zinc/03/13/58/169031358.db2.gz GLVLRXJYEIXUOP-UHFFFAOYSA-N 0 0 189.193 1.778 10 30 ADEERN Cn1c(CC#N)nc2cccc(F)c21 75973547 169031398 /nfs/dbraw/zinc/03/13/98/169031398.db2.gz GZSGOWGCKQIKDX-UHFFFAOYSA-N 0 0 189.193 1.778 10 30 ADEERN Cn1c(C#N)cc(=O)c2ccccc21 77256001 169031437 /nfs/dbraw/zinc/03/14/37/169031437.db2.gz YSMCLTQLEBIDTC-UHFFFAOYSA-N 0 0 184.198 1.410 10 30 ADEERN Cn1c(C#N)nc2cccc(F)c21 76083262 169031602 /nfs/dbraw/zinc/03/16/02/169031602.db2.gz LSCOYYSOQNILSY-UHFFFAOYSA-N 0 0 175.166 1.584 10 30 ADEERN Cn1c(C=O)nc2cc(C#N)ccc21 75844211 169031609 /nfs/dbraw/zinc/03/16/09/169031609.db2.gz YYOZAAPASNPIKM-UHFFFAOYSA-N 0 0 185.186 1.257 10 30 ADEERN Cn1c(C#N)nc2cc(N)ccc21 75847148 169031640 /nfs/dbraw/zinc/03/16/40/169031640.db2.gz SHSURUVIFISSSN-UHFFFAOYSA-N 0 0 172.191 1.027 10 30 ADEERN Cn1c(C#N)ccc1CF 39078381 169031676 /nfs/dbraw/zinc/03/16/76/169031676.db2.gz GLDKRQVLCXAVLL-UHFFFAOYSA-N 0 0 138.145 1.366 10 30 ADEERN Cn1c(CC#N)nc2cccnc21 75973537 169031679 /nfs/dbraw/zinc/03/16/79/169031679.db2.gz NNMXDJUOUFFBHA-UHFFFAOYSA-N 0 0 172.191 1.034 10 30 ADEERN Cn1c(CC#N)nc2cc(N)ccc21 75973544 169031681 /nfs/dbraw/zinc/03/16/81/169031681.db2.gz SXVNIWYLMPVQSE-UHFFFAOYSA-N 0 0 186.218 1.222 10 30 ADEERN Cn1c(CC#N)nc2cc(F)ccc21 71743902 169031715 /nfs/dbraw/zinc/03/17/15/169031715.db2.gz ILCWRACYWJPATI-UHFFFAOYSA-N 0 0 189.193 1.778 10 30 ADEERN Cn1c(C#CC=O)nc2ccccc21 45238340 169031781 /nfs/dbraw/zinc/03/17/81/169031781.db2.gz GPVUYGMWJDAPQQ-UHFFFAOYSA-N 0 0 184.198 1.124 10 30 ADEERN Cn1c(C#N)nc2cc(F)ccc21 76083268 169031823 /nfs/dbraw/zinc/03/18/23/169031823.db2.gz NHYWYZVNFLDWGP-UHFFFAOYSA-N 0 0 175.166 1.584 10 30 ADEERN Cn1c(C#N)nc2ccc(F)cc21 76083265 169031824 /nfs/dbraw/zinc/03/18/24/169031824.db2.gz KBEHSEPCSNQTAN-UHFFFAOYSA-N 0 0 175.166 1.584 10 30 ADEERN Cn1c(C#N)nc2ccc(O)cc21 75847137 169031830 /nfs/dbraw/zinc/03/18/30/169031830.db2.gz HXNRVUDGKNZBKQ-UHFFFAOYSA-N 0 0 173.175 1.151 10 30 ADEERN Cn1c(Cl)nc2c1C(=O)C=CC2=O 95922646 169032186 /nfs/dbraw/zinc/03/21/86/169032186.db2.gz OJBLOFFTJFKBCO-UHFFFAOYSA-N 0 0 196.593 1.009 10 30 ADEERN Cn1c(CCC=O)nc2ccccc21 86755549 169033153 /nfs/dbraw/zinc/03/31/53/169033153.db2.gz GEDHWUIHNLQAHI-UHFFFAOYSA-N 0 0 188.230 1.705 10 30 ADEERN Cn1c(F)ccc1C#N 38312129 169033858 /nfs/dbraw/zinc/03/38/58/169033858.db2.gz NISSEGSBCUHRIM-UHFFFAOYSA-N 0 0 124.118 1.036 10 30 ADEERN Cn1c([C@H](C#N)C=O)nc2ccccc21 75601155 169034756 /nfs/dbraw/zinc/03/47/56/169034756.db2.gz AWCSPZTZJKLULP-MRVPVSSYSA-N 0 0 199.213 1.379 10 30 ADEERN C=CC[C@@]1(O)CCCCC1=O 136257776 343978565 /nfs/dbraw/zinc/97/85/65/343978565.db2.gz PJXLKTZTKISRPE-SECBINFHSA-N 0 0 154.209 1.437 10 30 ADEERN Cn1c([C@@H](C#N)C=O)nc2ccccc21 75601157 169035570 /nfs/dbraw/zinc/03/55/70/169035570.db2.gz AWCSPZTZJKLULP-QMMMGPOBSA-N 0 0 199.213 1.379 10 30 ADEERN Cn1cc(C#N)c(-n2cccc2)n1 38434069 169035986 /nfs/dbraw/zinc/03/59/86/169035986.db2.gz ICQWLXABEBWXKC-UHFFFAOYSA-N 0 0 172.191 1.082 10 30 ADEERN Cn1cc(C#N)ccc1=S 39124489 169036000 /nfs/dbraw/zinc/03/60/00/169036000.db2.gz DYERDQQUQWZBSY-UHFFFAOYSA-N 0 0 150.206 1.626 10 30 ADEERN Cn1cc(C#N)c2cc(N)ccc21 76598485 169036743 /nfs/dbraw/zinc/03/67/43/169036743.db2.gz IVKMZHAPKSGVMF-UHFFFAOYSA-N 0 0 171.203 1.632 10 30 ADEERN Cn1cc(C2=CC(=O)CCC2)cn1 40836007 169037155 /nfs/dbraw/zinc/03/71/55/169037155.db2.gz XGXIUULTBIVRNV-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN Cn1cc(C#Cc2cccc(N)c2)cn1 37471042 169037269 /nfs/dbraw/zinc/03/72/69/169037269.db2.gz LROTYKHVLNWGMG-UHFFFAOYSA-N 0 0 197.241 1.402 10 30 ADEERN Cn1cc(CC#N)c2cc(O)ccc21 96909830 169037636 /nfs/dbraw/zinc/03/76/36/169037636.db2.gz VADFZDWPOVDLMN-UHFFFAOYSA-N 0 0 186.214 1.950 10 30 ADEERN Cn1cc(C=O)c2c(C#N)cccc21 82393411 169037928 /nfs/dbraw/zinc/03/79/28/169037928.db2.gz FODAIKUDZJBPAW-UHFFFAOYSA-N 0 0 184.198 1.862 10 30 ADEERN Cn1cc(CC#N)c2cccc(O)c21 96909826 169037946 /nfs/dbraw/zinc/03/79/46/169037946.db2.gz GUZXLEZYEOLAGV-UHFFFAOYSA-N 0 0 186.214 1.950 10 30 ADEERN Cn1cc(CC=O)c2ccccc21 75563558 169038874 /nfs/dbraw/zinc/03/88/74/169038874.db2.gz PPVXFHODSDIGKN-UHFFFAOYSA-N 0 0 173.215 1.920 10 30 ADEERN Cn1cc(C=NO)c2ccccc21 242547820 169038903 /nfs/dbraw/zinc/03/89/03/169038903.db2.gz KUHURMPQAAFGNR-UHFFFAOYSA-N 0 0 174.203 1.986 10 30 ADEERN Cn1cc(CC#N)c2c(O)cccc21 96909829 169039031 /nfs/dbraw/zinc/03/90/31/169039031.db2.gz MMFUDKZPJAHZJY-UHFFFAOYSA-N 0 0 186.214 1.950 10 30 ADEERN Cn1cc(CC#N)c2ccc(O)cc21 96909828 169039038 /nfs/dbraw/zinc/03/90/38/169039038.db2.gz YUWVPNCBVJELGJ-UHFFFAOYSA-N 0 0 186.214 1.950 10 30 ADEERN Cn1cc(N=[N+]=[N-])cn1 86781613 169040047 /nfs/dbraw/zinc/04/00/47/169040047.db2.gz JOFDMQWZIPNZNK-UHFFFAOYSA-N 0 0 123.119 1.362 10 30 in-vitro ADEERN Cn1cc(SCCCC#N)cn1 42406083 169040959 /nfs/dbraw/zinc/04/09/59/169040959.db2.gz VHQXIFUJKIZAGF-UHFFFAOYSA-N 0 0 181.264 1.816 10 30 ADEERN Cn1cc([C@H](C#N)N2CCCC2)cn1 37355552 169041500 /nfs/dbraw/zinc/04/15/00/169041500.db2.gz OBFFSMZBGQNIJY-JTQLQIEISA-N 0 0 190.250 1.081 10 30 ADEERN Cn1cc([C@@H](C#N)N2CCCC2)cn1 37355551 169041532 /nfs/dbraw/zinc/04/15/32/169041532.db2.gz OBFFSMZBGQNIJY-SNVBAGLBSA-N 0 0 190.250 1.081 10 30 ADEERN Cn1cc(SCC#N)cn1 42406081 169042381 /nfs/dbraw/zinc/04/23/81/169042381.db2.gz QGGJDBLSVSRKLI-UHFFFAOYSA-N 0 0 153.210 1.036 10 30 ADEERN Cn1cc(SCCC#N)cn1 42406079 169042531 /nfs/dbraw/zinc/04/25/31/169042531.db2.gz UXDPQCFYZBXIBQ-UHFFFAOYSA-N 0 0 167.237 1.426 10 30 ADEERN Cn1ccc(-c2coc(N)c2C#N)c1 82529984 169042942 /nfs/dbraw/zinc/04/29/42/169042942.db2.gz KMZYBTINOKCBGW-UHFFFAOYSA-N 0 0 187.202 1.739 10 30 ADEERN Cn1cc2ccc(F)c(C#N)c2n1 75847248 169042957 /nfs/dbraw/zinc/04/29/57/169042957.db2.gz CWJXVSNJJRGQTL-UHFFFAOYSA-N 0 0 175.166 1.584 10 30 ADEERN Cn1cc2ccnc3c2c1C(=O)C(N)=C3 103073201 169043324 /nfs/dbraw/zinc/04/33/24/169043324.db2.gz MDDZOALUQCOAFR-UHFFFAOYSA-N 0 0 199.213 1.069 10 30 ADEERN Cn1ccc(-c2cc(C#N)c(N)[nH]2)c1 71499792 169043442 /nfs/dbraw/zinc/04/34/42/169043442.db2.gz RPHTXMKRAXNUOZ-UHFFFAOYSA-N 0 0 186.218 1.474 10 30 ADEERN Cn1ccc(-c2c[nH]c(N)c2C#N)c1 82529932 169043955 /nfs/dbraw/zinc/04/39/55/169043955.db2.gz DZFOLPIWSJDRDW-UHFFFAOYSA-N 0 0 186.218 1.474 10 30 ADEERN Cn1ccc(CC#N)c1 39073434 169044506 /nfs/dbraw/zinc/04/45/06/169044506.db2.gz SLGOKMMWDSCHSH-UHFFFAOYSA-N 0 0 120.155 1.091 10 30 ADEERN Cn1ccc(CCS)c1 71495313 169044655 /nfs/dbraw/zinc/04/46/55/169044655.db2.gz PQAWHOWFNPWLCQ-UHFFFAOYSA-N 0 0 141.239 1.497 10 30 ADEERN Cn1ccc(C#N)cc1=S 39124491 169044780 /nfs/dbraw/zinc/04/47/80/169044780.db2.gz VCIBYYFHYLOKHN-UHFFFAOYSA-N 0 0 150.206 1.626 10 30 ADEERN Cn1ccc(CCCC=O)c1 82522402 169045149 /nfs/dbraw/zinc/04/51/49/169045149.db2.gz UEQQFLIOIKCHFN-UHFFFAOYSA-N 0 0 151.209 1.547 10 30 ADEERN Cn1ccc(CCCC#N)c1 82522369 169045388 /nfs/dbraw/zinc/04/53/88/169045388.db2.gz BUNBCZLQOKZRKF-UHFFFAOYSA-N 0 0 148.209 1.871 10 30 ADEERN Cn1ccc(CCC#N)c1 39078099 169045588 /nfs/dbraw/zinc/04/55/88/169045588.db2.gz MKWJVVGRCRISJT-UHFFFAOYSA-N 0 0 134.182 1.481 10 30 ADEERN Cn1ccc2c(C#N)ccnc21 39140279 169045973 /nfs/dbraw/zinc/04/59/73/169045973.db2.gz MGMNRKSKIRRMFS-UHFFFAOYSA-N 0 0 157.176 1.445 10 30 ADEERN Cn1ccc2c1/C(=N\O)CCC2 39081969 169046004 /nfs/dbraw/zinc/04/60/04/169046004.db2.gz TVRNFPOPASDEST-NTMALXAHSA-N 0 0 164.208 1.540 10 30 ADEERN Cn1ccc(Cn2ccc(C#N)c2)n1 334318948 169046486 /nfs/dbraw/zinc/04/64/86/169046486.db2.gz SVRXZDCRVLVMNN-UHFFFAOYSA-N 0 0 186.218 1.142 10 30 ADEERN Cn1ccc([C@H]2CO2)c1 71495188 169046547 /nfs/dbraw/zinc/04/65/47/169046547.db2.gz BXZQEDHFCHBDOT-SSDOTTSWSA-N 0 0 123.155 1.096 10 30 ADEERN Cn1ccc([C@@]2(C)CO2)c1 82522282 169046814 /nfs/dbraw/zinc/04/68/14/169046814.db2.gz GFTJUMVIODMDRZ-MRVPVSSYSA-N 0 0 137.182 1.271 10 30 ADEERN Cn1ccc2c1/C(=N/O)CCC2 100232522 169046918 /nfs/dbraw/zinc/04/69/18/169046918.db2.gz TVRNFPOPASDEST-CSKARUKUSA-N 0 0 164.208 1.540 10 30 ADEERN Cn1ccc([C@]2(C)CO2)c1 82522283 169046979 /nfs/dbraw/zinc/04/69/79/169046979.db2.gz GFTJUMVIODMDRZ-QMMMGPOBSA-N 0 0 137.182 1.271 10 30 ADEERN Cn1ccc([C@@H]2CO2)c1 71495187 169047043 /nfs/dbraw/zinc/04/70/43/169047043.db2.gz BXZQEDHFCHBDOT-ZETCQYMHSA-N 0 0 123.155 1.096 10 30 ADEERN Cn1ccc(N=[N+]=[N-])n1 86781615 169047114 /nfs/dbraw/zinc/04/71/14/169047114.db2.gz JDGKRZROWYQPDL-UHFFFAOYSA-N 0 0 123.119 1.362 10 30 in-vitro ADEERN Cn1ccc2cc(C#N)cnc21 79033046 169047593 /nfs/dbraw/zinc/04/75/93/169047593.db2.gz HNKHDOVZQNKUMW-UHFFFAOYSA-N 0 0 157.176 1.445 10 30 ADEERN Cn1ccc2c1CCC[C@H]2C#N 75544726 169047688 /nfs/dbraw/zinc/04/76/88/169047688.db2.gz WDYAYRUHCKOCMA-QMMMGPOBSA-N 0 0 160.220 1.969 10 30 ADEERN Cn1cccc1-c1nc(CC#N)no1 73641417 169047796 /nfs/dbraw/zinc/04/77/96/169047796.db2.gz HPIKTTRUOJADJH-UHFFFAOYSA-N 0 0 188.190 1.141 10 30 ADEERN Cn1cccc1C1=CC(=O)CC1 77261333 169047923 /nfs/dbraw/zinc/04/79/23/169047923.db2.gz KRAPINJKMCNSGV-UHFFFAOYSA-N 0 0 161.204 1.771 10 30 ADEERN Cn1ccc2c1CCC[C@@H]2C#N 75544724 169047955 /nfs/dbraw/zinc/04/79/55/169047955.db2.gz WDYAYRUHCKOCMA-MRVPVSSYSA-N 0 0 160.220 1.969 10 30 ADEERN Cn1cccc1-c1nccnc1C#N 77270950 169048114 /nfs/dbraw/zinc/04/81/14/169048114.db2.gz JGRRCFUGYMHEBX-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN Cn1ccc2cc(C#N)c(C#N)cc21 34408340 169048568 /nfs/dbraw/zinc/04/85/68/169048568.db2.gz OEEUPHVMINYMMS-UHFFFAOYSA-N 0 0 181.198 1.922 10 30 ADEERN Cn1cccc1-c1c[nH]cc1C#N 88323704 169048625 /nfs/dbraw/zinc/04/86/25/169048625.db2.gz VUNBWAJBMMRWGZ-UHFFFAOYSA-N 0 0 171.203 1.892 10 30 ADEERN Cn1cccc1CCS 77260305 169049054 /nfs/dbraw/zinc/04/90/54/169049054.db2.gz HABJEFWKJRVIBO-UHFFFAOYSA-N 0 0 141.239 1.497 10 30 ADEERN Cn1cccc1CC(C#N)C#N 39081273 169049602 /nfs/dbraw/zinc/04/96/02/169049602.db2.gz XBEIMDMRKKJFHY-UHFFFAOYSA-N 0 0 159.192 1.231 10 30 ADEERN Cn1cccc1CCC#N 39078079 169050383 /nfs/dbraw/zinc/05/03/83/169050383.db2.gz CZJDUAYHJIHHAP-UHFFFAOYSA-N 0 0 134.182 1.481 10 30 ADEERN Cn1ccnc1N(CCC#N)C1CC1 50605437 169050696 /nfs/dbraw/zinc/05/06/96/169050696.db2.gz GLZYJOYKAZNYOH-UHFFFAOYSA-N 0 0 190.250 1.303 10 30 ADEERN Cn1ccnc1C1=CC(=O)CCC1 75864855 169051824 /nfs/dbraw/zinc/05/18/24/169051824.db2.gz AMKQDGDCBAQRFP-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN Cn1ccnc1N=[N+]=[N-] 39203257 169052061 /nfs/dbraw/zinc/05/20/61/169052061.db2.gz IPLUVEPSJFDUEW-UHFFFAOYSA-N 0 0 123.119 1.362 10 30 ADEERN Cn1cnc(-c2cccc(C#N)c2)c1N 104846745 169054618 /nfs/dbraw/zinc/05/46/18/169054618.db2.gz AZNPOIGSLUEKBV-UHFFFAOYSA-N 0 0 198.229 1.541 10 30 ADEERN Cn1cnc(-c2ccc(C#N)cc2)c1N 104846787 169054623 /nfs/dbraw/zinc/05/46/23/169054623.db2.gz LZTFHDNWXMQEQH-UHFFFAOYSA-N 0 0 198.229 1.541 10 30 ADEERN Cn1cnc2cc(CC#N)ccc21 82587709 169055473 /nfs/dbraw/zinc/05/54/73/169055473.db2.gz WQDITJQDXQDPLD-UHFFFAOYSA-N 0 0 171.203 1.639 10 30 ADEERN Cn1cnc2c(C#N)cccc21 83269046 169055998 /nfs/dbraw/zinc/05/59/98/169055998.db2.gz LCGRVOFKXALMJS-UHFFFAOYSA-N 0 0 157.176 1.445 10 30 ADEERN Cn1cnc2cc(C#N)c(C#N)cc21 45238542 169056195 /nfs/dbraw/zinc/05/61/95/169056195.db2.gz IYMWTWZBHLZXOS-UHFFFAOYSA-N 0 0 182.186 1.317 10 30 ADEERN Cn1cnc2c(C#N)c(N)ccc21 75562362 169056407 /nfs/dbraw/zinc/05/64/07/169056407.db2.gz SXVMIPFHJMULRQ-UHFFFAOYSA-N 0 0 172.191 1.027 10 30 ADEERN Cn1cnnc1-c1ccc(C#N)cc1 75873046 169057652 /nfs/dbraw/zinc/05/76/52/169057652.db2.gz DAROMGYWDPZIPM-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN Cn1cnc2ccc(C#N)cc21 83269045 169058415 /nfs/dbraw/zinc/05/84/15/169058415.db2.gz MAEWJJRVTVNHBC-UHFFFAOYSA-N 0 0 157.176 1.445 10 30 ADEERN Cn1nc(-c2ccco2)c(C#N)c1N 39955546 169059033 /nfs/dbraw/zinc/05/90/33/169059033.db2.gz QEZIWOVZLBRIQL-UHFFFAOYSA-N 0 0 188.190 1.134 10 30 ADEERN Cn1nc(C#N)cc1-c1ccccc1 32007655 169059051 /nfs/dbraw/zinc/05/90/51/169059051.db2.gz CTVJCXXBSZEUHR-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN Cn1nc(C#N)cc1-c1ccco1 32006676 169059176 /nfs/dbraw/zinc/05/91/76/169059176.db2.gz CGLLJWJCKHFUJN-UHFFFAOYSA-N 0 0 173.175 1.552 10 30 ADEERN COc1ccc(C#N)c(O)c1OC 136275351 343978990 /nfs/dbraw/zinc/97/89/90/343978990.db2.gz NPRKAMYILKIBFT-UHFFFAOYSA-N 0 0 179.175 1.281 10 30 ADEERN Cn1nc(C#N)c2c1CCCC2 32006055 169060178 /nfs/dbraw/zinc/06/01/78/169060178.db2.gz VWZXFBSUJSOEGC-UHFFFAOYSA-N 0 0 161.208 1.171 10 30 ADEERN Cn1[nH]c(=O)c2cc(C#N)ccc21 76190554 169061220 /nfs/dbraw/zinc/06/12/20/169061220.db2.gz GEPXVSQRYAFDDB-UHFFFAOYSA-N 0 0 173.175 1.151 10 30 ADEERN Cn1nc(C2CCC2)c(C#N)c1N 39954822 169061555 /nfs/dbraw/zinc/06/15/55/169061555.db2.gz XDZXHIWTUIUFAU-UHFFFAOYSA-N 0 0 176.223 1.141 10 30 ADEERN Cn1nc(CC(C)(C)C)c(C#N)c1N 66339233 169062122 /nfs/dbraw/zinc/06/21/22/169062122.db2.gz NZNWWPHGJFYXCA-UHFFFAOYSA-N 0 0 192.266 1.463 10 30 ADEERN Cn1nc(N)c2cc(C#N)ccc21 75562372 169062265 /nfs/dbraw/zinc/06/22/65/169062265.db2.gz CTPJQXCTDPUMGQ-UHFFFAOYSA-N 0 0 172.191 1.027 10 30 ADEERN Cn1ncc(C#N)c1C1(O)CCCC1 75846907 169063847 /nfs/dbraw/zinc/06/38/47/169063847.db2.gz AMDVLXRFGZTIMT-UHFFFAOYSA-N 0 0 191.234 1.053 10 30 ADEERN Cn1nc2ccccc2c1/C=N/O 103744228 169063949 /nfs/dbraw/zinc/06/39/49/169063949.db2.gz FRPRRAWWZVMDJH-UXBLZVDNSA-N 0 0 175.191 1.381 10 30 ADEERN Cn1ncc(-c2ccccc2)c1C#N 75847268 169064164 /nfs/dbraw/zinc/06/41/64/169064164.db2.gz SPJMEEBRRCCTAD-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN Cn1ncc2ccc(F)c(C#N)c21 75847247 169066784 /nfs/dbraw/zinc/06/67/84/169066784.db2.gz OJZJAZRYHQOHQA-UHFFFAOYSA-N 0 0 175.166 1.584 10 30 ADEERN Cn1nnc(C#N)c1-c1ccccc1 62298233 169067296 /nfs/dbraw/zinc/06/72/96/169067296.db2.gz VCLZHHZSDRGJEK-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN Cn1nnc(C#N)c1C1CCCCC1 62298187 169068223 /nfs/dbraw/zinc/06/82/23/169068223.db2.gz VAOPJODVMFLLCK-UHFFFAOYSA-N 0 0 190.250 1.734 10 30 ADEERN Cn1nnc(C#N)c1-c1cccs1 62298222 169068250 /nfs/dbraw/zinc/06/82/50/169068250.db2.gz CJGGFFUKHJLLLT-UHFFFAOYSA-N 0 0 190.231 1.415 10 30 ADEERN FC(F)(F)COCCS 49311148 169071167 /nfs/dbraw/zinc/07/11/67/169071167.db2.gz FDZDWMWERSJKDI-UHFFFAOYSA-N 0 0 160.160 1.495 10 30 ADEERN FC(F)(F)CN(C[C@@H]1CO1)C1CC1 42763623 169071490 /nfs/dbraw/zinc/07/14/90/169071490.db2.gz QSPBKZFWQKUSQR-SSDOTTSWSA-N 0 0 195.184 1.412 10 30 ADEERN FC(F)(F)COCCCS 49312493 169071521 /nfs/dbraw/zinc/07/15/21/169071521.db2.gz PQLJCGVCIJIXNC-UHFFFAOYSA-N 0 0 174.187 1.885 10 30 ADEERN FC(F)(F)CN(C[C@H]1CO1)C1CC1 42763626 169071765 /nfs/dbraw/zinc/07/17/65/169071765.db2.gz QSPBKZFWQKUSQR-ZETCQYMHSA-N 0 0 195.184 1.412 10 30 ADEERN FC(F)(F)c1ccn(C[C@H]2CO2)n1 43298538 169072889 /nfs/dbraw/zinc/07/28/89/169072889.db2.gz SSUGCPVAMJMNAL-YFKPBYRVSA-N 0 0 192.140 1.301 10 30 ADEERN FC(F)(F)c1ccn(C[C@@H]2CO2)n1 43298537 169073041 /nfs/dbraw/zinc/07/30/41/169073041.db2.gz SSUGCPVAMJMNAL-RXMQYKEDSA-N 0 0 192.140 1.301 10 30 ADEERN CC[C@](C)(C#N)C(=O)N(C)CC1CC1 136198867 343977100 /nfs/dbraw/zinc/97/71/00/343977100.db2.gz FCCHTCJNSGVHDO-LLVKDONJSA-N 0 0 194.278 1.795 10 30 ADEERN FC(F)C(F)(F)CS 80604876 169074442 /nfs/dbraw/zinc/07/44/42/169074442.db2.gz SOLOKTZKIXFHPS-UHFFFAOYSA-N 0 0 148.124 1.817 10 30 ADEERN FC1(F)OC1(F)F 5187444 169076163 /nfs/dbraw/zinc/07/61/63/169076163.db2.gz LOUICXNAWQPGSU-UHFFFAOYSA-N 0 0 116.013 1.202 10 30 ADEERN FC1(F)CCC[C@@]2(F)O[C@@H]12 39088523 169076244 /nfs/dbraw/zinc/07/62/44/169076244.db2.gz OOOWSTRCAFOXJA-UJURSFKZSA-N 0 0 152.115 1.870 10 30 ADEERN FC1(F)CCC[C@]2(F)O[C@H]12 39088524 169077076 /nfs/dbraw/zinc/07/70/76/169077076.db2.gz OOOWSTRCAFOXJA-XINAWCOVSA-N 0 0 152.115 1.870 10 30 ADEERN F[C@]1(Cc2ccccc2)CO1 39088509 169080410 /nfs/dbraw/zinc/08/04/10/169080410.db2.gz CPRGNRRFDQNQKC-VIFPVBQESA-N 0 0 152.168 1.925 10 30 ADEERN Fc1ccc(/C=N\n2cnnc2)cc1 60135 169081762 /nfs/dbraw/zinc/08/17/62/169081762.db2.gz KSAZKJYZXLBFPA-ACAGNQJTSA-N 0 0 190.181 1.299 10 30 ADEERN Fc1ccc(F)c(OC[C@@H]2CO2)c1 70819935 169082419 /nfs/dbraw/zinc/08/24/19/169082419.db2.gz SDAJYVHHLIDRBH-ZETCQYMHSA-N 0 0 186.157 1.742 10 30 ADEERN Fc1ccc(F)c(OC[C@H]2CO2)c1 70819936 169082991 /nfs/dbraw/zinc/08/29/91/169082991.db2.gz SDAJYVHHLIDRBH-SSDOTTSWSA-N 0 0 186.157 1.742 10 30 ADEERN Fc1ccc(OC[C@H]2CO2)cc1F 34115834 169083351 /nfs/dbraw/zinc/08/33/51/169083351.db2.gz IPISVAVLYKMJFL-ZETCQYMHSA-N 0 0 186.157 1.742 10 30 ADEERN Fc1ccc2c(c1)C[C@H]1O[C@@H]21 39131966 169084360 /nfs/dbraw/zinc/08/43/60/169084360.db2.gz YDMTZSGSZKAICG-BDAKNGLRSA-N 0 0 150.152 1.822 10 30 ADEERN Fc1ccc2c(c1)C[C@@H]1O[C@H]21 39131965 169084850 /nfs/dbraw/zinc/08/48/50/169084850.db2.gz YDMTZSGSZKAICG-DTWKUNHWSA-N 0 0 150.152 1.822 10 30 ADEERN Fc1cccc(F)c1OC[C@H]1CO1 34439276 169085916 /nfs/dbraw/zinc/08/59/16/169085916.db2.gz SZRCXZSPMKIRLQ-ZCFIWIBFSA-N 0 0 186.157 1.742 10 30 ADEERN Fc1cccc(/C=N\n2cnnc2)c1 520431 169085991 /nfs/dbraw/zinc/08/59/91/169085991.db2.gz BNDXIZPBMCIRAD-ACAGNQJTSA-N 0 0 190.181 1.299 10 30 ADEERN Fc1cccc(F)c1OC[C@@H]1CO1 34439275 169086345 /nfs/dbraw/zinc/08/63/45/169086345.db2.gz SZRCXZSPMKIRLQ-LURJTMIESA-N 0 0 186.157 1.742 10 30 ADEERN Fc1cccc(F)c1NC1=NCCO1 13835973 169086766 /nfs/dbraw/zinc/08/67/66/169086766.db2.gz KBTQOCSBXYUDFO-UHFFFAOYSA-N 0 0 198.172 1.572 10 30 ADEERN Fc1ccccc1/C=N\n1cnnc1 494766 169088264 /nfs/dbraw/zinc/08/82/64/169088264.db2.gz DACQSBICSOCPMJ-ACAGNQJTSA-N 0 0 190.181 1.299 10 30 ADEERN Fc1cncc([C@H]2CO2)c1 18899450 169088842 /nfs/dbraw/zinc/08/88/42/169088842.db2.gz MPRJNAFZZOLXFN-SSDOTTSWSA-N 0 0 139.129 1.292 10 30 ADEERN Fc1cnc2[nH]c(CCS)nc2c1 74326900 169089253 /nfs/dbraw/zinc/08/92/53/169089253.db2.gz GIMGOZUGMRJVCM-UHFFFAOYSA-N 0 0 197.238 1.569 10 30 ADEERN Fc1cnc2[nH]c(CS)nc2c1 74326903 169089514 /nfs/dbraw/zinc/08/95/14/169089514.db2.gz XKZBHSYNUCUSMP-UHFFFAOYSA-N 0 0 183.211 1.527 10 30 ADEERN Fc1cncc([C@@H]2CO2)c1 18899448 169089922 /nfs/dbraw/zinc/08/99/22/169089922.db2.gz MPRJNAFZZOLXFN-ZETCQYMHSA-N 0 0 139.129 1.292 10 30 ADEERN N#CC#Cc1c(F)cccc1F 34540223 169090667 /nfs/dbraw/zinc/09/06/67/169090667.db2.gz MHTSAQXWVFCJBO-UHFFFAOYSA-N 0 0 163.126 1.840 10 30 ADEERN N#CC#CC1(O)CCCCC1 34454848 169090757 /nfs/dbraw/zinc/09/07/57/169090757.db2.gz IKARZFUSMCBXTC-UHFFFAOYSA-N 0 0 149.193 1.209 10 30 ADEERN N#CC#CCO[C@@H]1CCCCO1 39089583 169090765 /nfs/dbraw/zinc/09/07/65/169090765.db2.gz PEUXMZWYTBZBLE-SECBINFHSA-N 0 0 165.192 1.057 10 30 ADEERN N#CNC(=O)c1cccs1 39064775 169090908 /nfs/dbraw/zinc/09/09/08/169090908.db2.gz QAHIZILGTBCSKK-UHFFFAOYSA-N 0 0 152.178 1.534 10 30 ADEERN N#CC#Cc1ccc(Cl)nc1 96929978 169091078 /nfs/dbraw/zinc/09/10/78/169091078.db2.gz SHXHUZDFPZDJBL-UHFFFAOYSA-N 0 0 162.579 1.610 10 30 ADEERN N#CC#Cc1cc(F)cc(F)c1 39088996 169091326 /nfs/dbraw/zinc/09/13/26/169091326.db2.gz SHHJHTNWKGIXTB-UHFFFAOYSA-N 0 0 163.126 1.840 10 30 ADEERN N#CC#Cc1ccc([N+](=O)[O-])cc1 136715250 169091376 /nfs/dbraw/zinc/09/13/76/169091376.db2.gz MIEOMOUTXSVPJD-UHFFFAOYSA-N 0 0 172.143 1.470 10 30 ADEERN N#CC#CCO[C@H]1CCCCO1 39089584 169091407 /nfs/dbraw/zinc/09/14/07/169091407.db2.gz PEUXMZWYTBZBLE-VIFPVBQESA-N 0 0 165.192 1.057 10 30 ADEERN N#CC#CC#Cc1ccccc1 39048794 169091514 /nfs/dbraw/zinc/09/15/14/169091514.db2.gz JBGZDMZHYXZYEP-UHFFFAOYSA-N 0 0 151.168 1.565 10 30 ADEERN N#CC=C=C(C=O)N1CCCC1 100232317 169091643 /nfs/dbraw/zinc/09/16/43/169091643.db2.gz ZJWLVKUPIRULOZ-HJWRWDBZSA-N 0 0 162.192 1.009 10 30 ADEERN N#CC1=NCCc2ccccc21 75542639 169092269 /nfs/dbraw/zinc/09/22/69/169092269.db2.gz FGSJRBXFKNVHEK-UHFFFAOYSA-N 0 0 156.188 1.555 10 30 ADEERN N#CC=C(N)N1CCCCC1 105579555 169092347 /nfs/dbraw/zinc/09/23/47/169092347.db2.gz KVWRBVFYENQHJN-UHFFFAOYSA-N 0 0 151.213 1.363 10 30 ADEERN N#CC1CC(=NOCC(F)F)C1 72319818 169092406 /nfs/dbraw/zinc/09/24/06/169092406.db2.gz WAGMAAUGBKYGCY-UHFFFAOYSA-N 0 0 174.150 1.558 10 30 ADEERN N#CC1=N[C@H]2CCCC[C@@H]2S1 196117640 169092411 /nfs/dbraw/zinc/09/24/11/169092411.db2.gz HZCOSBMCVVRYMK-BQBZGAKWSA-N 0 0 166.249 1.966 10 30 ADEERN N#CCC(=O)NCC1CCCCC1 37259954 169092469 /nfs/dbraw/zinc/09/24/69/169092469.db2.gz NWBJWFWFBYLYCO-UHFFFAOYSA-N 0 0 180.251 1.597 10 30 ADEERN N#CC1=N[C@@H]2CCCC[C@@H]2S1 196117633 169092562 /nfs/dbraw/zinc/09/25/62/169092562.db2.gz HZCOSBMCVVRYMK-RQJHMYQMSA-N 0 0 166.249 1.966 10 30 ADEERN N#CC1=NC=Cc2ccccc2O1 32137870 169092639 /nfs/dbraw/zinc/09/26/39/169092639.db2.gz XBTWPQGDTLMVJS-UHFFFAOYSA-N 0 0 170.171 1.972 10 30 ADEERN N#CCC(=O)CCc1ccco1 20385249 169092703 /nfs/dbraw/zinc/09/27/03/169092703.db2.gz BLTPEJGQGXVTNG-UHFFFAOYSA-N 0 0 163.176 1.695 10 30 ADEERN N#CCC#Cc1ccccc1 51814454 169092810 /nfs/dbraw/zinc/09/28/10/169092810.db2.gz CJOSNEHRBHFOLX-UHFFFAOYSA-N 0 0 141.173 1.952 10 30 ADEERN N#CC1=N[C@@H]2CCCC[C@H]2S1 196117628 169092819 /nfs/dbraw/zinc/09/28/19/169092819.db2.gz HZCOSBMCVVRYMK-RNFRBKRXSA-N 0 0 166.249 1.966 10 30 ADEERN N#CC1=NC=CCC1 96675147 169092864 /nfs/dbraw/zinc/09/28/64/169092864.db2.gz YGLGFQUFRDWPNC-UHFFFAOYSA-N 0 0 106.128 1.258 10 30 ADEERN N#CCC(=O)N1C[C@@H]2CCCC[C@H]2C1 170182314 169092916 /nfs/dbraw/zinc/09/29/16/169092916.db2.gz XYBKEMZTMCOIJT-UWVGGRQHSA-N 0 0 192.262 1.549 10 30 ADEERN N#CCC(=O)Cc1ccccc1F 41199694 169093011 /nfs/dbraw/zinc/09/30/11/169093011.db2.gz LSXPKTJWUCCJOO-UHFFFAOYSA-N 0 0 177.178 1.851 10 30 ADEERN N#CC1=N[C@H]2CCCC[C@H]2S1 39259407 169093148 /nfs/dbraw/zinc/09/31/48/169093148.db2.gz HZCOSBMCVVRYMK-NKWVEPMBSA-N 0 0 166.249 1.966 10 30 ADEERN N#CCC(=O)N1C[C@H]2CCCC[C@@H]2C1 170182313 169093172 /nfs/dbraw/zinc/09/31/72/169093172.db2.gz XYBKEMZTMCOIJT-NXEZZACHSA-N 0 0 192.262 1.549 10 30 ADEERN N#CC1CCC(C=O)CC1 34087304 169093175 /nfs/dbraw/zinc/09/31/75/169093175.db2.gz KUTWIQCBCSPAKD-UHFFFAOYSA-N 0 0 137.182 1.515 10 30 ADEERN N#CC=C(N)c1ccccc1 100064965 169093187 /nfs/dbraw/zinc/09/31/87/169093187.db2.gz MKPPZAOYAOGVLX-UHFFFAOYSA-N 0 0 144.177 1.968 10 30 ADEERN N#CC1C2CCC1CC2 75520040 169093213 /nfs/dbraw/zinc/09/32/13/169093213.db2.gz IWGVSVZDRFOZQK-UHFFFAOYSA-N 0 0 121.183 1.946 10 30 ADEERN N#CC=C(NC#N)N1CCCCC1 255968177 169093437 /nfs/dbraw/zinc/09/34/37/169093437.db2.gz CXAPGRNCBJXCEF-UHFFFAOYSA-N 0 0 176.223 1.266 10 30 ADEERN N#CCCNC(=O)Oc1ccccc1 48521417 169094152 /nfs/dbraw/zinc/09/41/52/169094152.db2.gz XNSDXVLEKQMGRH-UHFFFAOYSA-N 0 0 190.202 1.689 10 30 ADEERN N#CCCNC(=O)NC1CCCCC1 34076355 169094289 /nfs/dbraw/zinc/09/42/89/169094289.db2.gz RBKUOTPHUVLRJG-UHFFFAOYSA-N 0 0 195.266 1.532 10 30 ADEERN N#CCCNC(=O)[C@@H]1[C@H]2CCCC[C@H]21 250822653 169094359 /nfs/dbraw/zinc/09/43/59/169094359.db2.gz GOFGUDNPMIXILO-MYJAWHEDSA-N 0 0 192.262 1.452 10 30 ADEERN N#CCCNC(=O)Cc1ccccc1 48151596 169094391 /nfs/dbraw/zinc/09/43/91/169094391.db2.gz SRJDBVVMSWTABZ-UHFFFAOYSA-N 0 0 188.230 1.259 10 30 ADEERN N#CCCc1ccc2c(c1)CC(=O)N2 34380846 169094529 /nfs/dbraw/zinc/09/45/29/169094529.db2.gz SOFWMZAVOINJGR-UHFFFAOYSA-N 0 0 186.214 1.637 10 30 ADEERN N#CCC[C@@H]1CCC[C@H]1O 75526964 169094563 /nfs/dbraw/zinc/09/45/63/169094563.db2.gz COPSDBLYEBSARS-JGVFFNPUSA-N 0 0 139.198 1.451 10 30 ADEERN N#CCC[C@H]1CCCC[C@@H]1O 39246200 169094622 /nfs/dbraw/zinc/09/46/22/169094622.db2.gz WYRWUXSQZANUPS-BDAKNGLRSA-N 0 0 153.225 1.841 10 30 ADEERN N#CCN(C(=O)C1=CCC1)C1CC1 335630021 169094658 /nfs/dbraw/zinc/09/46/58/169094658.db2.gz AJYJSECZRYWGSV-UHFFFAOYSA-N 0 0 176.219 1.221 10 30 ADEERN N#CCC[C@H]1CCCC[C@H]1NC=O 75570236 169094667 /nfs/dbraw/zinc/09/46/67/169094667.db2.gz WNHWVPVVIPAEPW-NXEZZACHSA-N 0 0 180.251 1.595 10 30 ADEERN N#CCC[C@@H]1CCC[C@@H]1O 75526972 169094697 /nfs/dbraw/zinc/09/46/97/169094697.db2.gz COPSDBLYEBSARS-YUMQZZPRSA-N 0 0 139.198 1.451 10 30 ADEERN N#CCC[C@H]1CCC/C1=N/N 39111505 169094699 /nfs/dbraw/zinc/09/46/99/169094699.db2.gz AVYSWDKUWKWERT-SSWSSYNGSA-N 0 0 151.213 1.405 10 30 ADEERN N#CCC[C@@H]1CCCC[C@H]1NC(N)=O 75598262 169094725 /nfs/dbraw/zinc/09/47/25/169094725.db2.gz BUFQGUHNUOWLAF-DTWKUNHWSA-N 0 0 195.266 1.517 10 30 ADEERN N#CCC[C@H](O)C1CCCC1 39111627 169094779 /nfs/dbraw/zinc/09/47/79/169094779.db2.gz RZZDHXZDTRJRDF-VIFPVBQESA-N 0 0 153.225 1.841 10 30 ADEERN N#CCC[C@@H](O)c1ccco1 41167127 169094809 /nfs/dbraw/zinc/09/48/09/169094809.db2.gz CDKXPWUYUSHPAO-SSDOTTSWSA-N 0 0 151.165 1.617 10 30 ADEERN N#CCN(CC#N)[C@@H]1CCC[C@@H]1C#N 37145993 169094874 /nfs/dbraw/zinc/09/48/74/169094874.db2.gz VYCQDAJOXMLQQG-NXEZZACHSA-N 0 0 188.234 1.028 10 30 ADEERN N#CCC[C@H]1CCCC[C@@H]1NC(N)=O 75598264 169094901 /nfs/dbraw/zinc/09/49/01/169094901.db2.gz BUFQGUHNUOWLAF-BDAKNGLRSA-N 0 0 195.266 1.517 10 30 ADEERN N#CCCc1cc[nH]c1 82522231 169094908 /nfs/dbraw/zinc/09/49/08/169094908.db2.gz GROUMZKOOYDLTR-UHFFFAOYSA-N 0 0 120.155 1.471 10 30 ADEERN N#CCC[C@@H]1CS1 5157245 169094927 /nfs/dbraw/zinc/09/49/27/169094927.db2.gz ZAGXORSINWAUSP-RXMQYKEDSA-N 0 0 113.185 1.406 10 30 endogenous,in-man ADEERN N#CCN(CC#N)[C@@H]1CCC[C@H]1C#N 37145994 169094937 /nfs/dbraw/zinc/09/49/37/169094937.db2.gz VYCQDAJOXMLQQG-VHSXEESVSA-N 0 0 188.234 1.028 10 30 ADEERN N#CCCc1c(CC#N)c[nH]c1CO 32189982 169094966 /nfs/dbraw/zinc/09/49/66/169094966.db2.gz JFNXGQUUHARMNH-UHFFFAOYSA-N 0 0 189.218 1.029 10 30 ADEERN N#CCN(CC#N)c1ccc(C#N)cc1 19867585 169095032 /nfs/dbraw/zinc/09/50/32/169095032.db2.gz KZGHIVWWDSHIPT-UHFFFAOYSA-N 0 0 196.213 1.412 10 30 ADEERN N#CCC[C@H]1CCC(=O)C1 75525637 169095036 /nfs/dbraw/zinc/09/50/36/169095036.db2.gz VXTUUVJXADCSFU-ZETCQYMHSA-N 0 0 137.182 1.659 10 30 ADEERN N#CCC[C@@H](O)c1cccnc1 41167750 169095039 /nfs/dbraw/zinc/09/50/39/169095039.db2.gz UWLYDSFJTSODOX-SECBINFHSA-N 0 0 162.192 1.419 10 30 ADEERN N#CCC[C@@H](O)C1CCCC1 39111626 169095044 /nfs/dbraw/zinc/09/50/44/169095044.db2.gz RZZDHXZDTRJRDF-SECBINFHSA-N 0 0 153.225 1.841 10 30 ADEERN N#CCC[C@H]1CCCC[C@H]1NC(N)=O 75598271 169095049 /nfs/dbraw/zinc/09/50/49/169095049.db2.gz BUFQGUHNUOWLAF-RKDXNWHRSA-N 0 0 195.266 1.517 10 30 ADEERN N#CCC[C@@H]1CCCC[C@@H]1NC(N)=O 75598259 169095111 /nfs/dbraw/zinc/09/51/11/169095111.db2.gz BUFQGUHNUOWLAF-IUCAKERBSA-N 0 0 195.266 1.517 10 30 ADEERN N#CCCc1ccc2oc(=O)[nH]c2c1 82588170 169095123 /nfs/dbraw/zinc/09/51/23/169095123.db2.gz RDLJSZDWEZJMFV-UHFFFAOYSA-N 0 0 188.186 1.577 10 30 ADEERN N#CCC[C@@H]1CCC(=O)C1 75525634 169095130 /nfs/dbraw/zinc/09/51/30/169095130.db2.gz VXTUUVJXADCSFU-SSDOTTSWSA-N 0 0 137.182 1.659 10 30 ADEERN N#CCC[C@H](O)c1cccnc1 41167752 169095179 /nfs/dbraw/zinc/09/51/79/169095179.db2.gz UWLYDSFJTSODOX-VIFPVBQESA-N 0 0 162.192 1.419 10 30 ADEERN N#CCCn1c(=O)[nH]c2ccccc21 75946319 169095189 /nfs/dbraw/zinc/09/51/89/169095189.db2.gz RKLHKNBSAVEFOA-UHFFFAOYSA-N 0 0 187.202 1.243 10 30 ADEERN N#CCCc1nnc(C2CC2)o1 58517932 169095197 /nfs/dbraw/zinc/09/51/97/169095197.db2.gz VYWQKYUFUUYAFK-UHFFFAOYSA-N 0 0 163.180 1.403 10 30 ADEERN N#CCN(CC#N)c1ccc(C=O)cc1 20079006 169095205 /nfs/dbraw/zinc/09/52/05/169095205.db2.gz JCZHJFHJTAWNEJ-UHFFFAOYSA-N 0 0 199.213 1.353 10 30 ADEERN N#CCCc1ccccc1O 14504747 169095281 /nfs/dbraw/zinc/09/52/81/169095281.db2.gz WRQMMHOSCLBIKA-UHFFFAOYSA-N 0 0 147.177 1.848 10 30 ADEERN N#CCCc1cccc(N)n1 39051363 169095317 /nfs/dbraw/zinc/09/53/17/169095317.db2.gz XZCDNYLQUPGUGD-UHFFFAOYSA-N 0 0 147.181 1.120 10 30 ADEERN N#CCCn1c(=O)ccc2ccccc21 32188801 169095378 /nfs/dbraw/zinc/09/53/78/169095378.db2.gz BERHAXSVTSSRFY-UHFFFAOYSA-N 0 0 198.225 1.915 10 30 ADEERN N#CCC[C@@H]1CCCC[C@H]1O 39246199 169095409 /nfs/dbraw/zinc/09/54/09/169095409.db2.gz WYRWUXSQZANUPS-DTWKUNHWSA-N 0 0 153.225 1.841 10 30 ADEERN N#CCCc1ccc2[nH]c(=O)[nH]c2c1 82588129 169095431 /nfs/dbraw/zinc/09/54/31/169095431.db2.gz VCZZHJNFMKYZOA-UHFFFAOYSA-N 0 0 187.202 1.312 10 30 ADEERN N#CCC[S@](=O)c1ccccc1 33975291 169095438 /nfs/dbraw/zinc/09/54/38/169095438.db2.gz CQJURYFKBQFZIV-GFCCVEGCSA-N 0 0 179.244 1.708 10 30 ADEERN N#CCN(C(=O)C1CC1)C1CCCC1 57488618 169095443 /nfs/dbraw/zinc/09/54/43/169095443.db2.gz BWAIYXKVTMCLRZ-UHFFFAOYSA-N 0 0 192.262 1.691 10 30 ADEERN N#CCC[C@H]1CCC[C@H]1O 75526960 169095456 /nfs/dbraw/zinc/09/54/56/169095456.db2.gz COPSDBLYEBSARS-HTQZYQBOSA-N 0 0 139.198 1.451 10 30 ADEERN N#CCCn1ccc(Cl)n1 2536623 169095461 /nfs/dbraw/zinc/09/54/61/169095461.db2.gz ZEODFQHUCUASAY-UHFFFAOYSA-N 0 0 155.588 1.450 10 30 ADEERN N#CCCn1cccc1C1OCCO1 44231192 169095466 /nfs/dbraw/zinc/09/54/66/169095466.db2.gz YRBTVPPBQJNONJ-UHFFFAOYSA-N 0 0 192.218 1.447 10 30 ADEERN N#CCCc1ccc(F)c(N)c1 83255053 169095477 /nfs/dbraw/zinc/09/54/77/169095477.db2.gz NXBKRVKMNUFZPM-UHFFFAOYSA-N 0 0 164.183 1.864 10 30 ADEERN N#CCC[C@@H]1CCC/C1=N/N 39111506 169095490 /nfs/dbraw/zinc/09/54/90/169095490.db2.gz AVYSWDKUWKWERT-RPORLEBXSA-N 0 0 151.213 1.405 10 30 ADEERN N#CCC[C@H](O)c1ccco1 41167129 169095493 /nfs/dbraw/zinc/09/54/93/169095493.db2.gz CDKXPWUYUSHPAO-ZETCQYMHSA-N 0 0 151.165 1.617 10 30 ADEERN N#CCCn1ncc2c1CCCC2=O 82823801 169095499 /nfs/dbraw/zinc/09/54/99/169095499.db2.gz QVXUSUNWQQEGHQ-UHFFFAOYSA-N 0 0 189.218 1.316 10 30 ADEERN N#CCN(CC#N)[C@H]1CCC[C@@H]1C#N 37145995 169095504 /nfs/dbraw/zinc/09/55/04/169095504.db2.gz VYCQDAJOXMLQQG-ZJUUUORDSA-N 0 0 188.234 1.028 10 30 ADEERN N#CCC[C@@H]1CCCC[C@@H]1O 39246197 169095506 /nfs/dbraw/zinc/09/55/06/169095506.db2.gz WYRWUXSQZANUPS-IUCAKERBSA-N 0 0 153.225 1.841 10 30 ADEERN N#CCCc1nc2cccnc2[nH]1 75562418 169095511 /nfs/dbraw/zinc/09/55/11/169095511.db2.gz XRZHCEWYDJFIMD-UHFFFAOYSA-N 0 0 172.191 1.414 10 30 ADEERN N#CCC[C@H]1CS1 5157059 169095526 /nfs/dbraw/zinc/09/55/26/169095526.db2.gz ZAGXORSINWAUSP-YFKPBYRVSA-N 0 0 113.185 1.406 10 30 endogenous,in-man ADEERN N#CCN(CC#N)C(=O)C1CCCC1 336165334 169095534 /nfs/dbraw/zinc/09/55/34/169095534.db2.gz IDKWEYQWJHTKBM-UHFFFAOYSA-N 0 0 191.234 1.052 10 30 ADEERN N#CCCn1ncc2ccc(N)cc21 89200420 169095536 /nfs/dbraw/zinc/09/55/36/169095536.db2.gz PXLSRSYVXWCDMR-UHFFFAOYSA-N 0 0 186.218 1.532 10 30 ADEERN N#CCC[C@@H]1CCCC[C@H]1NC=O 75570234 169095574 /nfs/dbraw/zinc/09/55/74/169095574.db2.gz WNHWVPVVIPAEPW-VHSXEESVSA-N 0 0 180.251 1.595 10 30 ADEERN N#CCCc1cccc(O)c1 2023211 169095610 /nfs/dbraw/zinc/09/56/10/169095610.db2.gz WKUNJVDLRFNPBI-UHFFFAOYSA-N 0 0 147.177 1.848 10 30 in-vitro ADEERN N#CCCn1cnc2cccnc21 75935139 169095615 /nfs/dbraw/zinc/09/56/15/169095615.db2.gz NTRVZGZHTMQVJQ-UHFFFAOYSA-N 0 0 172.191 1.345 10 30 ADEERN N#CCCc1cccnc1CC#N 44371356 169095711 /nfs/dbraw/zinc/09/57/11/169095711.db2.gz BSWIDCAVNKXRBQ-UHFFFAOYSA-N 0 0 171.203 1.604 10 30 ADEERN N#CCC[S@@](=O)c1ccccc1 33975292 169095713 /nfs/dbraw/zinc/09/57/13/169095713.db2.gz CQJURYFKBQFZIV-LBPRGKRZSA-N 0 0 179.244 1.708 10 30 ADEERN N#CCN(CC#N)[C@H]1CCC[C@H]1C#N 37145996 169095715 /nfs/dbraw/zinc/09/57/15/169095715.db2.gz VYCQDAJOXMLQQG-UWVGGRQHSA-N 0 0 188.234 1.028 10 30 ADEERN N#CCCSc1ncccc1C#N 306509018 169095733 /nfs/dbraw/zinc/09/57/33/169095733.db2.gz BGXCXKKTBZZEOR-UHFFFAOYSA-N 0 0 189.243 1.959 10 30 ADEERN N#CCCn1cc(Cl)ccc1=O 57792385 169095743 /nfs/dbraw/zinc/09/57/43/169095743.db2.gz VZIFJXGNVHDUPP-UHFFFAOYSA-N 0 0 182.610 1.415 10 30 ADEERN N#CCCn1ccnc1-c1ncc[nH]1 75577634 169095761 /nfs/dbraw/zinc/09/57/61/169095761.db2.gz PDUNDIWBUVMBKX-UHFFFAOYSA-N 0 0 187.206 1.187 10 30 ADEERN N#CCCc1ccc2[nH]c(=O)oc2c1 82588169 169095778 /nfs/dbraw/zinc/09/57/78/169095778.db2.gz OXMVPOIAZWDIPY-UHFFFAOYSA-N 0 0 188.186 1.577 10 30 ADEERN N#CCCc1cncs1 57346956 169095792 /nfs/dbraw/zinc/09/57/92/169095792.db2.gz GINQQXLRTXGCPK-UHFFFAOYSA-N 0 0 138.195 1.599 10 30 ADEERN N#CCCc1ccccc1C=O 39063399 169095812 /nfs/dbraw/zinc/09/58/12/169095812.db2.gz AIDHADWYAQFBSD-UHFFFAOYSA-N 0 0 159.188 1.955 10 30 ADEERN N#CCC[C@H]1CCCC[C@H]1O 39059486 169095833 /nfs/dbraw/zinc/09/58/33/169095833.db2.gz WYRWUXSQZANUPS-RKDXNWHRSA-N 0 0 153.225 1.841 10 30 ADEERN N#CCC[C@H]1CCCC[C@@H]1NC=O 75570235 169095883 /nfs/dbraw/zinc/09/58/83/169095883.db2.gz WNHWVPVVIPAEPW-ZJUUUORDSA-N 0 0 180.251 1.595 10 30 ADEERN N#CCCn1ccc(C=O)c1 3289539 169095909 /nfs/dbraw/zinc/09/59/09/169095909.db2.gz GCNXTSZRYOBXEU-UHFFFAOYSA-N 0 0 148.165 1.214 10 30 ADEERN N#CCCn1ncc2cc(N)ccc21 75937391 169095912 /nfs/dbraw/zinc/09/59/12/169095912.db2.gz AYJGVVIECCLZBM-UHFFFAOYSA-N 0 0 186.218 1.532 10 30 ADEERN N#CCCSc1ncccn1 19870143 169095924 /nfs/dbraw/zinc/09/59/24/169095924.db2.gz HEWRVAFMCSWQAQ-UHFFFAOYSA-N 0 0 165.221 1.482 10 30 ADEERN N#CCCc1cn(N)c2ccccc12 75576915 169095930 /nfs/dbraw/zinc/09/59/30/169095930.db2.gz KZCMLERFCOBBJU-UHFFFAOYSA-N 0 0 185.230 1.811 10 30 ADEERN N#CCCc1ccc2c(c1)OCCO2 98123807 169095952 /nfs/dbraw/zinc/09/59/52/169095952.db2.gz IBXJVHXCTDXNHQ-UHFFFAOYSA-N 0 0 189.214 1.914 10 30 ADEERN N#CCC[C@@H]1CCCC[C@@H]1NC=O 75570233 169095958 /nfs/dbraw/zinc/09/59/58/169095958.db2.gz WNHWVPVVIPAEPW-UWVGGRQHSA-N 0 0 180.251 1.595 10 30 ADEERN N#CCCn1ccc(=O)c2ccccc21 43373573 169095999 /nfs/dbraw/zinc/09/59/99/169095999.db2.gz BIKCUCFGRVETTR-UHFFFAOYSA-N 0 0 198.225 1.915 10 30 ADEERN N#CCC[C@H]1CCC[C@@H]1O 75526968 169096024 /nfs/dbraw/zinc/09/60/24/169096024.db2.gz COPSDBLYEBSARS-SFYZADRCSA-N 0 0 139.198 1.451 10 30 ADEERN N#CCN1CCc2ccccc2C1=O 36222329 169096235 /nfs/dbraw/zinc/09/62/35/169096235.db2.gz FGFMGHOJRYRIII-UHFFFAOYSA-N 0 0 186.214 1.208 10 30 ADEERN N#CCN1CCc2cc(N)ccc21 19875023 169096256 /nfs/dbraw/zinc/09/62/56/169096256.db2.gz VIGAUMBSEDXAQJ-UHFFFAOYSA-N 0 0 173.219 1.155 10 30 ADEERN N#CCN1C[C@@H]2CCCC[C@H]2C1 75546410 169096258 /nfs/dbraw/zinc/09/62/58/169096258.db2.gz FKYGDBJNKLMUFL-UWVGGRQHSA-N 0 0 164.252 1.632 10 30 ADEERN N#CCN1CCC[C@H]2CCC[C@@H]21 227167126 169096276 /nfs/dbraw/zinc/09/62/76/169096276.db2.gz ICCSIKRRPLHUBU-ZJUUUORDSA-N 0 0 164.252 1.774 10 30 ADEERN N#CCN(CC#N)c1cccc(N)c1 34959036 169096287 /nfs/dbraw/zinc/09/62/87/169096287.db2.gz LARVDZPWBOXSRB-UHFFFAOYSA-N 0 0 186.218 1.122 10 30 ADEERN N#CCN1CCCCCCC1=O 19431769 169096306 /nfs/dbraw/zinc/09/63/06/169096306.db2.gz HSDZGIMZQMLAPR-UHFFFAOYSA-N 0 0 166.224 1.303 10 30 ADEERN N#CCN1CCC[C@H]2COCC[C@@H]21 335715617 169096308 /nfs/dbraw/zinc/09/63/08/169096308.db2.gz HRZBLZBANROUIA-UWVGGRQHSA-N 0 0 180.251 1.011 10 30 ADEERN N#CCN1CCC[C@@H]2COCC[C@@H]21 335715619 169096323 /nfs/dbraw/zinc/09/63/23/169096323.db2.gz HRZBLZBANROUIA-ZJUUUORDSA-N 0 0 180.251 1.011 10 30 ADEERN N#CCN1CCc2cc(F)ccc2C1 335940943 169096347 /nfs/dbraw/zinc/09/63/47/169096347.db2.gz CCGCZIOFXSRAKT-UHFFFAOYSA-N 0 0 190.221 1.707 10 30 ADEERN N#CCN1N=Nc2ccccc2[C@H]1O 75578410 169096353 /nfs/dbraw/zinc/09/63/53/169096353.db2.gz ITLBDJQRBIYMGQ-SECBINFHSA-N 0 0 188.190 1.515 10 30 ADEERN N#CCN1COC[C@H]1c1ccccc1 34079487 169096433 /nfs/dbraw/zinc/09/64/33/169096433.db2.gz HCCRKULUUAPCGT-NSHDSACASA-N 0 0 188.230 1.541 10 30 ADEERN N#CCNC=C1CCCCC1=O 75546215 169096435 /nfs/dbraw/zinc/09/64/35/169096435.db2.gz PJEVJNPNXFSFFS-BQYQJAHWSA-N 0 0 164.208 1.127 10 30 ADEERN N#CCN1CCC[C@@H]2CCC[C@@H]21 227167117 169096477 /nfs/dbraw/zinc/09/64/77/169096477.db2.gz ICCSIKRRPLHUBU-UWVGGRQHSA-N 0 0 164.252 1.774 10 30 ADEERN N#CCN1CCCCCCC1 20265917 169096559 /nfs/dbraw/zinc/09/65/59/169096559.db2.gz HTWWMEWXLRWYHS-UHFFFAOYSA-N 0 0 152.241 1.776 10 30 ADEERN N#CCN1COC[C@@H]1c1ccccc1 34079488 169096606 /nfs/dbraw/zinc/09/66/06/169096606.db2.gz HCCRKULUUAPCGT-LLVKDONJSA-N 0 0 188.230 1.541 10 30 ADEERN N#CCN1CCC[C@H]2COCC[C@H]21 335715618 169096654 /nfs/dbraw/zinc/09/66/54/169096654.db2.gz HRZBLZBANROUIA-VHSXEESVSA-N 0 0 180.251 1.011 10 30 ADEERN N#CCN1CCC(c2ccco2)CC1 58521269 169096669 /nfs/dbraw/zinc/09/66/69/169096669.db2.gz VUEDJWPBQCHYGC-UHFFFAOYSA-N 0 0 190.246 1.983 10 30 ADEERN N#CCN1CCc2cc(F)c(F)cc21 336483717 169096678 /nfs/dbraw/zinc/09/66/78/169096678.db2.gz ZIPLOCOFNBMEIQ-UHFFFAOYSA-N 0 0 194.184 1.851 10 30 ADEERN N#CCN(CC#N)c1ccccc1C#N 20076883 169096795 /nfs/dbraw/zinc/09/67/95/169096795.db2.gz CNBGXWIYZZZRCC-UHFFFAOYSA-N 0 0 196.213 1.412 10 30 ADEERN N#CCN1CCNc2ccccc2C1 206342295 169096879 /nfs/dbraw/zinc/09/68/79/169096879.db2.gz YYIVNYOVCFISIY-UHFFFAOYSA-N 0 0 187.246 1.438 10 30 ADEERN N#CCN1CCc2c(N)cccc2C1 38032893 169096889 /nfs/dbraw/zinc/09/68/89/169096889.db2.gz KNECXYGUMSEFIG-UHFFFAOYSA-N 0 0 187.246 1.150 10 30 ADEERN N#CCN1CCO[C@H]2CCCC[C@H]21 42251497 169096956 /nfs/dbraw/zinc/09/69/56/169096956.db2.gz BXNACVMYXMALBI-ZJUUUORDSA-N 0 0 180.251 1.153 10 30 ADEERN N#CCN1C(=O)Cc2ccccc21 19441171 169097030 /nfs/dbraw/zinc/09/70/30/169097030.db2.gz HXXQKHPCNGGWBY-UHFFFAOYSA-N 0 0 172.187 1.099 10 30 ADEERN N#CCN1CC2CC1(C(F)(F)F)C2 335128642 169097035 /nfs/dbraw/zinc/09/70/35/169097035.db2.gz SZVWKJVKIUVWBS-UHFFFAOYSA-N 0 0 190.168 1.537 10 30 ADEERN N#CCN1N=Nc2ccccc2[C@@H]1O 75578406 169097039 /nfs/dbraw/zinc/09/70/39/169097039.db2.gz ITLBDJQRBIYMGQ-VIFPVBQESA-N 0 0 188.190 1.515 10 30 ADEERN N#CCN(CC#N)c1cccc(F)n1 40711551 169097075 /nfs/dbraw/zinc/09/70/75/169097075.db2.gz JQRJATWUIYSEDV-UHFFFAOYSA-N 0 0 190.181 1.074 10 30 ADEERN N#CCN1CCO[C@@H]2CCCC[C@H]21 42251492 169097191 /nfs/dbraw/zinc/09/71/91/169097191.db2.gz BXNACVMYXMALBI-NXEZZACHSA-N 0 0 180.251 1.153 10 30 ADEERN N#CCN1CCC[C@@H]2COCC[C@H]21 335715616 169097315 /nfs/dbraw/zinc/09/73/15/169097315.db2.gz HRZBLZBANROUIA-NXEZZACHSA-N 0 0 180.251 1.011 10 30 ADEERN N#CCN(CC#N)c1ccccc1C=O 20079008 169097390 /nfs/dbraw/zinc/09/73/90/169097390.db2.gz OFOXEIUQGVQWHE-UHFFFAOYSA-N 0 0 199.213 1.353 10 30 ADEERN N#CCN1Cc2ccccc2C1=O 82400235 169097593 /nfs/dbraw/zinc/09/75/93/169097593.db2.gz MNZLNDUJAIDAHF-UHFFFAOYSA-N 0 0 172.187 1.166 10 30 ADEERN N#CCN(CC#N)c1ccccc1N 19386153 169097596 /nfs/dbraw/zinc/09/75/96/169097596.db2.gz LJWYFFIETIXDHM-UHFFFAOYSA-N 0 0 186.218 1.122 10 30 ADEERN N#CCN1CCCn2cccc2C1 15779684 169097615 /nfs/dbraw/zinc/09/76/15/169097615.db2.gz BLAIQVHTMAUTPD-UHFFFAOYSA-N 0 0 175.235 1.217 10 30 ADEERN N#CCN1CC[C@@]2(O)CCCC[C@H]2C1 88022526 169097640 /nfs/dbraw/zinc/09/76/40/169097640.db2.gz SBWGQPDESSPPPH-QWRGUYRKSA-N 0 0 194.278 1.137 10 30 ADEERN N#CCOc1ccc(C#N)cc1N 42410752 169097784 /nfs/dbraw/zinc/09/77/84/169097784.db2.gz DJSOYNCBIBHYOH-UHFFFAOYSA-N 0 0 173.175 1.043 10 30 ADEERN N#CCOc1ccc(N)cc1C#N 40887423 169097818 /nfs/dbraw/zinc/09/78/18/169097818.db2.gz FHODDGBIDBVJLV-UHFFFAOYSA-N 0 0 173.175 1.043 10 30 ADEERN N#CCN[C@@H]1CCc2ccccc2C1 52396198 169097839 /nfs/dbraw/zinc/09/78/39/169097839.db2.gz MRCXTQDVPIBMCQ-GFCCVEGCSA-N 0 0 186.258 1.657 10 30 ADEERN N#CCOCc1ccccn1 39050787 169097850 /nfs/dbraw/zinc/09/78/50/169097850.db2.gz DFAFTRRSOCMIFC-UHFFFAOYSA-N 0 0 148.165 1.122 10 30 ADEERN N#CCOc1ccc(F)cc1N 52064729 169097864 /nfs/dbraw/zinc/09/78/64/169097864.db2.gz TZPZVYVSPWNPHG-UHFFFAOYSA-N 0 0 166.155 1.310 10 30 ADEERN N#CCNCc1ccc(F)cc1F 51017469 169097867 /nfs/dbraw/zinc/09/78/67/169097867.db2.gz HVBBDQVUDBTTII-UHFFFAOYSA-N 0 0 182.173 1.578 10 30 ADEERN N#CCOc1ccc(CO)cc1Cl 43490124 169097878 /nfs/dbraw/zinc/09/78/78/169097878.db2.gz ABIJXRLYWINIEI-UHFFFAOYSA-N 0 0 197.621 1.735 10 30 ADEERN N#CCNCc1cccc([N+](=O)[O-])c1 52926382 169097881 /nfs/dbraw/zinc/09/78/81/169097881.db2.gz GVPOZSIAXLGGSE-UHFFFAOYSA-N 0 0 191.190 1.208 10 30 ADEERN N#CCNCc1ccccc1F 20053078 169097893 /nfs/dbraw/zinc/09/78/93/169097893.db2.gz FQSFVUFMCLXIHR-UHFFFAOYSA-N 0 0 164.183 1.439 10 30 ADEERN N#CCOc1ccccc1NC(N)=O 36682704 169097900 /nfs/dbraw/zinc/09/79/00/169097900.db2.gz WGVFTMSCCIFMIS-UHFFFAOYSA-N 0 0 191.190 1.080 10 30 ADEERN N#CCNCc1nc2ccccc2[nH]1 95921940 169097917 /nfs/dbraw/zinc/09/79/17/169097917.db2.gz MFGDIJHVLFCDIY-UHFFFAOYSA-N 0 0 186.218 1.176 10 30 ADEERN N#CCOc1ccc(Cl)cc1CO 34961902 169097936 /nfs/dbraw/zinc/09/79/36/169097936.db2.gz LVBWGPKVDGXMLC-UHFFFAOYSA-N 0 0 197.621 1.735 10 30 ADEERN N#CCNc1cccc(F)c1C#N 36157789 169098014 /nfs/dbraw/zinc/09/80/14/169098014.db2.gz DNYDAEQHEUNVNX-UHFFFAOYSA-N 0 0 175.166 1.633 10 30 ADEERN N#CCNc1ccc2c(c1)OCO2 20056443 169098023 /nfs/dbraw/zinc/09/80/23/169098023.db2.gz NEHGLQBVUCNNDW-UHFFFAOYSA-N 0 0 176.175 1.351 10 30 ADEERN N#CCN[C@H]1CCc2ccccc2C1 52396197 169098085 /nfs/dbraw/zinc/09/80/85/169098085.db2.gz MRCXTQDVPIBMCQ-LBPRGKRZSA-N 0 0 186.258 1.657 10 30 ADEERN N#CCOC(=O)c1sccc1N 41048155 169098097 /nfs/dbraw/zinc/09/80/97/169098097.db2.gz BICTYOKXWIBMBU-UHFFFAOYSA-N 0 0 182.204 1.011 10 30 ADEERN N#CCOc1ccc(N)c2cccnc12 37657852 169098120 /nfs/dbraw/zinc/09/81/20/169098120.db2.gz WAFBNEMECCUNQH-UHFFFAOYSA-N 0 0 199.213 1.719 10 30 ADEERN N#CCOc1ccccc1CO 20032857 169098141 /nfs/dbraw/zinc/09/81/41/169098141.db2.gz WRZVJAJYUHKCPZ-UHFFFAOYSA-N 0 0 163.176 1.081 10 30 ADEERN N#CCNCCc1ccccc1F 20047642 169098143 /nfs/dbraw/zinc/09/81/43/169098143.db2.gz ADNHIDUAUJKQEP-UHFFFAOYSA-N 0 0 178.210 1.481 10 30 ADEERN N#CCNc1ccc(F)cc1F 20053279 169098148 /nfs/dbraw/zinc/09/81/48/169098148.db2.gz JUPZNEGNOMASFS-UHFFFAOYSA-N 0 0 168.146 1.900 10 30 ADEERN N#CCNCCc1cc(F)cc(F)c1 60718613 169098179 /nfs/dbraw/zinc/09/81/79/169098179.db2.gz GKNBECINQJMFST-UHFFFAOYSA-N 0 0 196.200 1.620 10 30 ADEERN N#CCOc1ccccc1O 34962415 169098181 /nfs/dbraw/zinc/09/81/81/169098181.db2.gz NWKRQZLUPUYDDF-UHFFFAOYSA-N 0 0 149.149 1.295 10 30 ADEERN N#CCNc1ccccc1F 20052436 169098183 /nfs/dbraw/zinc/09/81/83/169098183.db2.gz QBPUZPPGXSWQJD-UHFFFAOYSA-N 0 0 150.156 1.761 10 30 ADEERN N#CCNC(=O)c1ccoc1C1CC1 334176691 169098203 /nfs/dbraw/zinc/09/82/03/169098203.db2.gz CDZDVXJCMJNQJV-UHFFFAOYSA-N 0 0 190.202 1.410 10 30 ADEERN N#CCOC(=O)c1ccc(F)c(N)c1 41047936 169098205 /nfs/dbraw/zinc/09/82/05/169098205.db2.gz RATUGFIUTMSRMT-UHFFFAOYSA-N 0 0 194.165 1.088 10 30 ADEERN N#CCNC[C@H]1Cc2ccccc2O1 38010004 169098207 /nfs/dbraw/zinc/09/82/07/169098207.db2.gz JFJKMZRUARFFPQ-SNVBAGLBSA-N 0 0 188.230 1.103 10 30 ADEERN N#CCOc1cc(Cl)ccc1N 51608949 169098227 /nfs/dbraw/zinc/09/82/27/169098227.db2.gz TYVLDKOZIVBFPD-UHFFFAOYSA-N 0 0 182.610 1.825 10 30 ADEERN N#CCN[C@H]1CCOc2ccccc21 51986707 169098236 /nfs/dbraw/zinc/09/82/36/169098236.db2.gz FSPSFNUCEDSXRO-JTQLQIEISA-N 0 0 188.230 1.623 10 30 ADEERN N#CCNc1ccc(F)c(F)c1 20050328 169098247 /nfs/dbraw/zinc/09/82/47/169098247.db2.gz CERYSXGIAXRUKR-UHFFFAOYSA-N 0 0 168.146 1.900 10 30 ADEERN N#CCOc1cccc(NC(N)=O)c1 36682632 169098254 /nfs/dbraw/zinc/09/82/54/169098254.db2.gz AIXCLACKEDCCPR-UHFFFAOYSA-N 0 0 191.190 1.080 10 30 ADEERN N#CCOC1CCCCC1 19431278 169098257 /nfs/dbraw/zinc/09/82/57/169098257.db2.gz ISUQSBDLNDIYIT-UHFFFAOYSA-N 0 0 139.198 1.859 10 30 ADEERN N#CCN[C@H]1C[C@H]1c1ccccc1 44677177 169098270 /nfs/dbraw/zinc/09/82/70/169098270.db2.gz NXMWBQJWRILFIM-QWRGUYRKSA-N 0 0 172.231 1.656 10 30 ADEERN N#CCOCCc1ccccn1 34958489 169098272 /nfs/dbraw/zinc/09/82/72/169098272.db2.gz DNWCJJNRADWLOJ-UHFFFAOYSA-N 0 0 162.192 1.164 10 30 ADEERN N#CCOc1cccc2c1OCC2 95092959 169098278 /nfs/dbraw/zinc/09/82/78/169098278.db2.gz BBWPLIMCLHLWPF-UHFFFAOYSA-N 0 0 175.187 1.524 10 30 ADEERN N#CCN[C@@H]1CCc2ccccc21 35221920 169098291 /nfs/dbraw/zinc/09/82/91/169098291.db2.gz YNSPXBACMLSRSV-LLVKDONJSA-N 0 0 172.231 1.787 10 30 ADEERN N#CCOc1cccc2c1NCCC2 38056306 169098293 /nfs/dbraw/zinc/09/82/93/169098293.db2.gz PYIJLXOPYACTPI-UHFFFAOYSA-N 0 0 188.230 1.947 10 30 ADEERN N#CCNc1ccc(F)c(C#N)c1 51636805 169098296 /nfs/dbraw/zinc/09/82/96/169098296.db2.gz QPXROENZQSFHIY-UHFFFAOYSA-N 0 0 175.166 1.633 10 30 ADEERN N#CCOCCc1cccs1 49585471 169098316 /nfs/dbraw/zinc/09/83/16/169098316.db2.gz WOUYLEPOVGZRRK-UHFFFAOYSA-N 0 0 167.233 1.831 10 30 ADEERN N#CCNC[C@H]1CC=CCC1 45630550 169098364 /nfs/dbraw/zinc/09/83/64/169098364.db2.gz MCMAZCMKSIIOPZ-VIFPVBQESA-N 0 0 150.225 1.456 10 30 ADEERN N#CCOC[C@@H]1CCCCO1 19508879 169098375 /nfs/dbraw/zinc/09/83/75/169098375.db2.gz FJYUJGUPHMIIMT-QMMMGPOBSA-N 0 0 155.197 1.096 10 30 ADEERN N#CCOc1ccc(Cl)cc1N 19802717 169098384 /nfs/dbraw/zinc/09/83/84/169098384.db2.gz KIZHGSUWFYFUMN-UHFFFAOYSA-N 0 0 182.610 1.825 10 30 ADEERN N#CCNc1ccccc1C#N 20051294 169098395 /nfs/dbraw/zinc/09/83/95/169098395.db2.gz OBEIDPUCWSXKBX-UHFFFAOYSA-N 0 0 157.176 1.494 10 30 ADEERN N#CCNCCc1ccc(Cl)cc1 42237679 169098415 /nfs/dbraw/zinc/09/84/15/169098415.db2.gz PJXWKISWDDBZIT-UHFFFAOYSA-N 0 0 194.665 1.996 10 30 ADEERN N#CCNCCSc1ccccc1 37857207 169098417 /nfs/dbraw/zinc/09/84/17/169098417.db2.gz XQQKDGMDRDQVQS-UHFFFAOYSA-N 0 0 192.287 1.892 10 30 ADEERN N#CCOc1ccc2c(c1)OCCO2 75271735 169098421 /nfs/dbraw/zinc/09/84/21/169098421.db2.gz FCCLZNUDRRSREH-UHFFFAOYSA-N 0 0 191.186 1.360 10 30 ADEERN N#CCNc1cccc(F)c1F 40230799 169098433 /nfs/dbraw/zinc/09/84/33/169098433.db2.gz XLWGNRSDMTVBDK-UHFFFAOYSA-N 0 0 168.146 1.900 10 30 ADEERN N#CCOCc1cccs1 49585400 169098458 /nfs/dbraw/zinc/09/84/58/169098458.db2.gz PJGRXDKBWZGVQW-UHFFFAOYSA-N 0 0 153.206 1.788 10 30 ADEERN N#CCNC(C1CC1)C1CC1 19461358 169098477 /nfs/dbraw/zinc/09/84/77/169098477.db2.gz MVPSVIQHMWQEAQ-UHFFFAOYSA-N 0 0 150.225 1.288 10 30 ADEERN N#CCO/N=C(\C#N)c1ccccc1 6095557 169098503 /nfs/dbraw/zinc/09/85/03/169098503.db2.gz PYKLUAIDKVVEOS-JLHYYAGUSA-N 0 0 185.186 1.454 10 30 in-vitro ADEERN N#CCOc1ccc(CC#N)cc1 19514071 169098509 /nfs/dbraw/zinc/09/85/09/169098509.db2.gz ACAUUQFJBVSALP-UHFFFAOYSA-N 0 0 172.187 1.655 10 30 ADEERN N#CCNC[C@@H]1Cc2ccccc2O1 38010005 169098522 /nfs/dbraw/zinc/09/85/22/169098522.db2.gz JFJKMZRUARFFPQ-JTQLQIEISA-N 0 0 188.230 1.103 10 30 ADEERN N#CCNc1cc(F)ccc1F 20045038 169098526 /nfs/dbraw/zinc/09/85/26/169098526.db2.gz AGVRMTWFQQYLMP-UHFFFAOYSA-N 0 0 168.146 1.900 10 30 ADEERN N#CCOc1ccc(N)c(Cl)c1 50470625 169098546 /nfs/dbraw/zinc/09/85/46/169098546.db2.gz TXQJJMMSMGDDIR-UHFFFAOYSA-N 0 0 182.610 1.825 10 30 ADEERN N#CCOc1ccccc1C(N)=S 83341775 169098579 /nfs/dbraw/zinc/09/85/79/169098579.db2.gz XGGWHUMCCXWWMI-UHFFFAOYSA-N 0 0 192.243 1.223 10 30 ADEERN N#CCNc1ccc(CC#N)cc1 52684617 169098592 /nfs/dbraw/zinc/09/85/92/169098592.db2.gz QHGNCPNPBRUVNB-UHFFFAOYSA-N 0 0 171.203 1.688 10 30 ADEERN N#CCOc1ccc(N)c(F)c1 43472286 169098596 /nfs/dbraw/zinc/09/85/96/169098596.db2.gz RCHBRPYJBGHGFZ-UHFFFAOYSA-N 0 0 166.155 1.310 10 30 ADEERN N#CCNCc1ccccc1[N+](=O)[O-] 50015814 169098605 /nfs/dbraw/zinc/09/86/05/169098605.db2.gz GNHYCSVAUGUQOM-UHFFFAOYSA-N 0 0 191.190 1.208 10 30 ADEERN N#CCN[C@H]1CCc2ccccc21 35221919 169098609 /nfs/dbraw/zinc/09/86/09/169098609.db2.gz YNSPXBACMLSRSV-NSHDSACASA-N 0 0 172.231 1.787 10 30 ADEERN N#CCOc1ccc(N)cc1Cl 19478951 169098620 /nfs/dbraw/zinc/09/86/20/169098620.db2.gz BMWSKKNZSKFEBH-UHFFFAOYSA-N 0 0 182.610 1.825 10 30 ADEERN N#CCNc1ccc2c(c1)OCCO2 20049451 169098627 /nfs/dbraw/zinc/09/86/27/169098627.db2.gz HRPRBTIMQABQAB-UHFFFAOYSA-N 0 0 190.202 1.393 10 30 ADEERN N#CCNCc1cccc2c1OCO2 40667578 169098696 /nfs/dbraw/zinc/09/86/96/169098696.db2.gz MXZQLCIMDIZDFJ-UHFFFAOYSA-N 0 0 190.202 1.028 10 30 ADEERN N#CCNc1ccc(Cl)cc1N 35973695 169098721 /nfs/dbraw/zinc/09/87/21/169098721.db2.gz GPDPFMYVQBRPPH-UHFFFAOYSA-N 0 0 181.626 1.858 10 30 ADEERN N#CCOc1ccc2nonc2c1 3118937 169098746 /nfs/dbraw/zinc/09/87/46/169098746.db2.gz IDBSEFPLQLTMPI-UHFFFAOYSA-N 0 0 175.147 1.125 10 30 ADEERN N#CCNCCc1ccsc1 49181510 169098804 /nfs/dbraw/zinc/09/88/04/169098804.db2.gz XJZHAMJYBYBYOK-UHFFFAOYSA-N 0 0 166.249 1.404 10 30 ADEERN N#CCNCC1CCCCC1 37250850 169098816 /nfs/dbraw/zinc/09/88/16/169098816.db2.gz MTNFQRZFMXRDSU-UHFFFAOYSA-N 0 0 152.241 1.680 10 30 ADEERN N#CCOc1ccc(N)cc1F 37064914 169098832 /nfs/dbraw/zinc/09/88/32/169098832.db2.gz CXWRBPGIPGWKFF-UHFFFAOYSA-N 0 0 166.155 1.310 10 30 ADEERN N#CCNCCC1CCCC1 37741336 169098847 /nfs/dbraw/zinc/09/88/47/169098847.db2.gz UEHLULDOIRHJDK-UHFFFAOYSA-N 0 0 152.241 1.680 10 30 ADEERN N#CCNCc1cccc(C#N)c1 37749382 169098865 /nfs/dbraw/zinc/09/88/65/169098865.db2.gz OKVRERGYWKNXHE-UHFFFAOYSA-N 0 0 171.203 1.171 10 30 ADEERN N#CCNCc1ccc(F)c(F)c1 49577828 169098883 /nfs/dbraw/zinc/09/88/83/169098883.db2.gz QSVWJFNGTOIZER-UHFFFAOYSA-N 0 0 182.173 1.578 10 30 ADEERN N#CCNc1cccnc1 72231346 169098909 /nfs/dbraw/zinc/09/89/09/169098909.db2.gz HOKGIJPZHVQMJD-UHFFFAOYSA-N 0 0 133.154 1.017 10 30 ADEERN N#CCOCc1cccnc1 39051872 169099008 /nfs/dbraw/zinc/09/90/08/169099008.db2.gz LKHIUISSKAHPPP-UHFFFAOYSA-N 0 0 148.165 1.122 10 30 ADEERN N#CCOc1cc(O)cc(O)c1 39089564 169099017 /nfs/dbraw/zinc/09/90/17/169099017.db2.gz XVTSTSPZZGESIU-UHFFFAOYSA-N 0 0 165.148 1.000 10 30 ADEERN N#CCNC[C@@H]1CC=CCC1 45630549 169099025 /nfs/dbraw/zinc/09/90/25/169099025.db2.gz MCMAZCMKSIIOPZ-SECBINFHSA-N 0 0 150.225 1.456 10 30 ADEERN N#CCOC(=O)c1cc(N)ccc1F 41042296 169099043 /nfs/dbraw/zinc/09/90/43/169099043.db2.gz BHDSDEYJLBLCID-UHFFFAOYSA-N 0 0 194.165 1.088 10 30 ADEERN N#CCOC[C@H]1CCCCO1 19508881 169099047 /nfs/dbraw/zinc/09/90/47/169099047.db2.gz FJYUJGUPHMIIMT-MRVPVSSYSA-N 0 0 155.197 1.096 10 30 ADEERN N#CCNCc1cccc(F)c1 20473610 169099058 /nfs/dbraw/zinc/09/90/58/169099058.db2.gz DIMFKHQBFZXSKF-UHFFFAOYSA-N 0 0 164.183 1.439 10 30 ADEERN N#CCNCCc1cccs1 20052952 169099099 /nfs/dbraw/zinc/09/90/99/169099099.db2.gz ZDZQIWAJBXBQLG-UHFFFAOYSA-N 0 0 166.249 1.404 10 30 ADEERN N#CCOc1ccc(F)cc1[N+](=O)[O-] 52065129 169099133 /nfs/dbraw/zinc/09/91/33/169099133.db2.gz HQUMKMROGCOQMF-UHFFFAOYSA-N 0 0 196.137 1.636 10 30 ADEERN N#CCOc1ccc(Cl)cc1O 299889499 169099144 /nfs/dbraw/zinc/09/91/44/169099144.db2.gz KFUUFTLARZZLOO-UHFFFAOYSA-N 0 0 183.594 1.948 10 30 ADEERN N#CCNc1ccc(C#N)cc1 20053191 169099147 /nfs/dbraw/zinc/09/91/47/169099147.db2.gz PMDYVMLNOLDEPI-UHFFFAOYSA-N 0 0 157.176 1.494 10 30 ADEERN N#CCNCCCc1ccccc1 37491574 169099154 /nfs/dbraw/zinc/09/91/54/169099154.db2.gz CFCDPTXDTNHOBE-UHFFFAOYSA-N 0 0 174.247 1.732 10 30 ADEERN N#CCNCC1CCCC1 37258584 169099160 /nfs/dbraw/zinc/09/91/60/169099160.db2.gz SQAHAFSWSFRVFF-UHFFFAOYSA-N 0 0 138.214 1.290 10 30 ADEERN N#CCOc1cccc2c1NCC2 89210363 169099181 /nfs/dbraw/zinc/09/91/81/169099181.db2.gz OXHQIJAEOOKVQO-UHFFFAOYSA-N 0 0 174.203 1.557 10 30 ADEERN N#CCNCCC1=CCCCC1 52395961 169099185 /nfs/dbraw/zinc/09/91/85/169099185.db2.gz OQJQVMBGIURENN-UHFFFAOYSA-N 0 0 164.252 1.990 10 30 ADEERN N#CCN[C@@H]1CCOc2ccccc21 51986706 169099196 /nfs/dbraw/zinc/09/91/96/169099196.db2.gz FSPSFNUCEDSXRO-SNVBAGLBSA-N 0 0 188.230 1.623 10 30 ADEERN N#CCNCCc1cccc(F)c1 36779596 169099213 /nfs/dbraw/zinc/09/92/13/169099213.db2.gz KOXNDOVIVZQVDC-UHFFFAOYSA-N 0 0 178.210 1.481 10 30 ADEERN N#CCOCCOc1ccccc1 19471950 169099231 /nfs/dbraw/zinc/09/92/31/169099231.db2.gz PXQAGLAFZXNERS-UHFFFAOYSA-N 0 0 177.203 1.606 10 30 ADEERN N#CCNCc1cccs1 37467203 169099267 /nfs/dbraw/zinc/09/92/67/169099267.db2.gz RQZQHVUNYVMYLJ-UHFFFAOYSA-N 0 0 152.222 1.361 10 30 ADEERN N#CCNC1C2CC3CC(C2)CC1C3 75579959 169099348 /nfs/dbraw/zinc/09/93/48/169099348.db2.gz BSFUWLAYQACGAI-UHFFFAOYSA-N 0 0 190.290 1.924 10 30 ADEERN N#CCOCc1ccc2c(c1)OCO2 19518307 169099354 /nfs/dbraw/zinc/09/93/54/169099354.db2.gz VFMWYXJRTABWNT-UHFFFAOYSA-N 0 0 191.186 1.455 10 30 ADEERN N#CCOC(F)(F)C(F)(F)F 96308546 169099365 /nfs/dbraw/zinc/09/93/65/169099365.db2.gz MDDNVDGLVNWBAC-UHFFFAOYSA-N 0 0 175.056 1.682 10 30 ADEERN N#CCOc1cccc(CO)c1 20031855 169099398 /nfs/dbraw/zinc/09/93/98/169099398.db2.gz FQYJUMVWCVSLPH-UHFFFAOYSA-N 0 0 163.176 1.081 10 30 ADEERN N#CCN[C@@H]1C[C@H]1c1ccccc1 44677179 169099413 /nfs/dbraw/zinc/09/94/13/169099413.db2.gz NXMWBQJWRILFIM-WDEREUQCSA-N 0 0 172.231 1.656 10 30 ADEERN N#CCOCc1ccc(N)cc1 19967302 169099422 /nfs/dbraw/zinc/09/94/22/169099422.db2.gz OWVWODNDGOMPRH-UHFFFAOYSA-N 0 0 162.192 1.309 10 30 ADEERN N#CCOc1cccn2ccnc12 57834294 169099428 /nfs/dbraw/zinc/09/94/28/169099428.db2.gz TUBBADAKSXJLLZ-UHFFFAOYSA-N 0 0 173.175 1.237 10 30 ADEERN N#CCNCCc1ccccc1 20050661 169099454 /nfs/dbraw/zinc/09/94/54/169099454.db2.gz XVUYNNMVJLUTMJ-UHFFFAOYSA-N 0 0 160.220 1.342 10 30 ADEERN N#CCNCc1ccc(C#N)cc1 37749194 169099481 /nfs/dbraw/zinc/09/94/81/169099481.db2.gz PUBUNPHRZLZQCI-UHFFFAOYSA-N 0 0 171.203 1.171 10 30 ADEERN N#CCNc1cccc(C#N)c1 20051443 169099490 /nfs/dbraw/zinc/09/94/90/169099490.db2.gz YILGFZPSEZYWCJ-UHFFFAOYSA-N 0 0 157.176 1.494 10 30 ADEERN N#CCNCc1ccccc1Cl 20045592 169099498 /nfs/dbraw/zinc/09/94/98/169099498.db2.gz WUVYAVDQXOKXHF-UHFFFAOYSA-N 0 0 180.638 1.953 10 30 ADEERN N#CCNCc1cc2c(s1)CCC2 40627418 169099529 /nfs/dbraw/zinc/09/95/29/169099529.db2.gz IADRVCVGKVXLIJ-UHFFFAOYSA-N 0 0 192.287 1.850 10 30 ADEERN N#CCNCc1ccc([N+](=O)[O-])cc1 37668635 169099565 /nfs/dbraw/zinc/09/95/65/169099565.db2.gz WQTQFQKDTXUMRI-UHFFFAOYSA-N 0 0 191.190 1.208 10 30 ADEERN N#CCNc1c(F)cccc1F 20476380 169099589 /nfs/dbraw/zinc/09/95/89/169099589.db2.gz XIRUAUOAPZXAMG-UHFFFAOYSA-N 0 0 168.146 1.900 10 30 ADEERN N#CCOc1ccccc1CC#N 44369315 169099593 /nfs/dbraw/zinc/09/95/93/169099593.db2.gz SHSYXDMXUCCZIF-UHFFFAOYSA-N 0 0 172.187 1.655 10 30 ADEERN N#CCOCc1ccco1 19476664 169099613 /nfs/dbraw/zinc/09/96/13/169099613.db2.gz QSLKCJZISPQCBZ-UHFFFAOYSA-N 0 0 137.138 1.320 10 30 ADEERN N#CCN[C@H]1C[C@@H]1c1ccccc1 44677178 169099620 /nfs/dbraw/zinc/09/96/20/169099620.db2.gz NXMWBQJWRILFIM-MNOVXSKESA-N 0 0 172.231 1.656 10 30 ADEERN N#CCOCCCc1ccncc1 26515936 169099624 /nfs/dbraw/zinc/09/96/24/169099624.db2.gz ZXYMFNFYKZKRLC-UHFFFAOYSA-N 0 0 176.219 1.554 10 30 ADEERN N#CCNc1ccccc1[N+](=O)[O-] 5331513 169099634 /nfs/dbraw/zinc/09/96/34/169099634.db2.gz DIAHUQQXBFTYBN-UHFFFAOYSA-N 0 0 177.163 1.530 10 30 ADEERN N#CC[C@@H](O)c1cccc(F)c1 41167887 169099769 /nfs/dbraw/zinc/09/97/69/169099769.db2.gz TZZRXURUNZLIGR-SECBINFHSA-N 0 0 165.167 1.773 10 30 ADEERN N#CCSc1ncccc1N 37191036 169099787 /nfs/dbraw/zinc/09/97/87/169099787.db2.gz QFVXNXAGZORUQZ-UHFFFAOYSA-N 0 0 165.221 1.279 10 30 ADEERN N#CC[C@@H]1Cc2ncsc2[C@H](O)C1 75596761 169099812 /nfs/dbraw/zinc/09/98/12/169099812.db2.gz WXBSGWZBADCAAQ-HTRCEHHLSA-N 0 0 194.259 1.653 10 30 ADEERN N#CC[C@@H](O)c1cccnc1 38301461 169099848 /nfs/dbraw/zinc/09/98/48/169099848.db2.gz IQSUQNWWGUZNBY-MRVPVSSYSA-N 0 0 148.165 1.029 10 30 ADEERN N#CC[C@@H]1CC[C@H]1CC#N 222338841 169099849 /nfs/dbraw/zinc/09/98/49/169099849.db2.gz DCADZQGZEJHUFS-YUMQZZPRSA-N 0 0 134.182 1.840 10 30 ADEERN N#CC[C@@H]1CO[C@@H](c2ccccn2)O1 58521164 169099853 /nfs/dbraw/zinc/09/98/53/169099853.db2.gz QHSXDXAOQOISJH-PSASIEDQSA-N 0 0 190.202 1.409 10 30 ADEERN N#CC[C@H](O)/C=C/c1ccccc1 34567451 169099880 /nfs/dbraw/zinc/09/98/80/169099880.db2.gz WEHZRPSWGSRWCV-XUIVZRPNSA-N 0 0 173.215 1.974 10 30 ADEERN N#CC[C@H](C#N)c1cccnc1 41167335 169099894 /nfs/dbraw/zinc/09/98/94/169099894.db2.gz CWSHACNNVKYKSO-MRVPVSSYSA-N 0 0 157.176 1.602 10 30 ADEERN N#CC[C@@H](O)Cc1ccc(F)cc1 41200675 169099901 /nfs/dbraw/zinc/09/99/01/169099901.db2.gz IMFIRMBVXYHDNW-SNVBAGLBSA-N 0 0 179.194 1.643 10 30 ADEERN N#CC[C@@H]1CO[C@@H](c2ccncc2)O1 58521191 169099914 /nfs/dbraw/zinc/09/99/14/169099914.db2.gz NZYYIYIEQDWKLA-NXEZZACHSA-N 0 0 190.202 1.409 10 30 ADEERN N#CC[C@@H]1NCCc2cccc(O)c21 83660414 169099924 /nfs/dbraw/zinc/09/99/24/169099924.db2.gz GPIUBSDTUCXCCJ-VIFPVBQESA-N 0 0 188.230 1.493 10 30 ADEERN N#CCSc1ccncc1N 37190214 169099937 /nfs/dbraw/zinc/09/99/37/169099937.db2.gz ZWCAZPUEWJGRCE-UHFFFAOYSA-N 0 0 165.221 1.279 10 30 ADEERN N#CC[C@@H](O)Cc1ccccc1 41167643 169099942 /nfs/dbraw/zinc/09/99/42/169099942.db2.gz DYQOEVHLRUWCNV-SNVBAGLBSA-N 0 0 161.204 1.504 10 30 ADEERN N#CC[C@@H]1Cc2ncsc2[C@@H](O)C1 75596764 169100004 /nfs/dbraw/zinc/10/00/04/169100004.db2.gz WXBSGWZBADCAAQ-SVRRBLITSA-N 0 0 194.259 1.653 10 30 ADEERN N#CC[C@@H]1NCCc2c(O)cccc21 83703503 169100030 /nfs/dbraw/zinc/10/00/30/169100030.db2.gz JNKJHSXDWFAYBV-JTQLQIEISA-N 0 0 188.230 1.493 10 30 ADEERN N#CC[C@H](N)c1ccccc1F 71495738 169100043 /nfs/dbraw/zinc/10/00/43/169100043.db2.gz AWVXDCBGMLEVRN-VIFPVBQESA-N 0 0 164.183 1.739 10 30 ADEERN N#CCSc1ccc([N+](=O)[O-])cn1 31944829 169100062 /nfs/dbraw/zinc/10/00/62/169100062.db2.gz DLOOCEZUTRORSU-UHFFFAOYSA-N 0 0 195.203 1.605 10 30 ADEERN N#CCSc1ccc(N)cn1 37191820 169100084 /nfs/dbraw/zinc/10/00/84/169100084.db2.gz PVRINVBGEPRBBE-UHFFFAOYSA-N 0 0 165.221 1.279 10 30 ADEERN N#CC[C@@H]1CCC[C@@H](O)C1 75527107 169100123 /nfs/dbraw/zinc/10/01/23/169100123.db2.gz PTDVSOYSZFYTRV-JGVFFNPUSA-N 0 0 139.198 1.451 10 30 ADEERN N#CC[C@@H](O)COc1ccccc1 1642345 169100143 /nfs/dbraw/zinc/10/01/43/169100143.db2.gz KJJPPYGFSUFUAH-SECBINFHSA-N 0 0 177.203 1.340 10 30 ADEERN N#CC[C@@H]1CCC[C@H]1O 34263183 169100164 /nfs/dbraw/zinc/10/01/64/169100164.db2.gz BSOGSYDXTVYPBR-NKWVEPMBSA-N 0 0 125.171 1.061 10 30 ADEERN N#CC[C@@H](O)c1ccncc1 39050475 169100207 /nfs/dbraw/zinc/10/02/07/169100207.db2.gz BURCZJNCKSLVSZ-MRVPVSSYSA-N 0 0 148.165 1.029 10 30 ADEERN N#CC[C@H](N)c1cccs1 71495442 169100211 /nfs/dbraw/zinc/10/02/11/169100211.db2.gz ORMJOYIAIUOCRX-LURJTMIESA-N 0 0 152.222 1.662 10 30 ADEERN N#CC[C@@H](O)Cc1ccccc1F 41200666 169100216 /nfs/dbraw/zinc/10/02/16/169100216.db2.gz WDNHKYUVNBFPFP-SECBINFHSA-N 0 0 179.194 1.643 10 30 ADEERN N#CC[C@@H](O)c1ccc(C#N)cc1 75562245 169100220 /nfs/dbraw/zinc/10/02/20/169100220.db2.gz BYIDMEYKNXBXIE-SNVBAGLBSA-N 0 0 172.187 1.505 10 30 ADEERN N#CC[C@@H](O)c1ccsc1 38433787 169100241 /nfs/dbraw/zinc/10/02/41/169100241.db2.gz XQBRBXQFSGWXQC-SSDOTTSWSA-N 0 0 153.206 1.695 10 30 ADEERN N#CC[C@@H]1COC2(CCCCC2)O1 19726925 169100282 /nfs/dbraw/zinc/10/02/82/169100282.db2.gz DFAHTVWIAFMFSG-SECBINFHSA-N 0 0 181.235 1.976 10 30 ADEERN Cc1nc(C#N)c(-c2cccnc2)o1 77271978 168930419 /nfs/dbraw/zinc/93/04/19/168930419.db2.gz OYUUQAAIKMMTBJ-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN Cc1nc(C#N)c(NCCC#N)o1 75566248 168932336 /nfs/dbraw/zinc/93/23/36/168932336.db2.gz SWNVEHQJDXJCDG-UHFFFAOYSA-N 0 0 176.179 1.180 10 30 ADEERN N#CC[C@@H](O)c1cccs1 41167184 169100359 /nfs/dbraw/zinc/10/03/59/169100359.db2.gz QRYPRIQTWTYTGD-ZCFIWIBFSA-N 0 0 153.206 1.695 10 30 ADEERN N#CC[C@@H]1CC[C@H](CC#N)C1=O 75545368 169100369 /nfs/dbraw/zinc/10/03/69/169100369.db2.gz LCMRTNSIXGMBJP-OCAPTIKFSA-N 0 0 162.192 1.409 10 30 ADEERN N#CC[C@@H](O)COc1ccc(F)cc1 39369299 169100393 /nfs/dbraw/zinc/10/03/93/169100393.db2.gz DTWGERUVRJEYDD-SECBINFHSA-N 0 0 195.193 1.479 10 30 ADEERN N#CC[C@@H]1CCC[C@H](O)C1 75527113 169100429 /nfs/dbraw/zinc/10/04/29/169100429.db2.gz PTDVSOYSZFYTRV-YUMQZZPRSA-N 0 0 139.198 1.451 10 30 ADEERN N#CC[C@@H]1Cc2ccncc2C1=O 96191015 169100432 /nfs/dbraw/zinc/10/04/32/169100432.db2.gz ZUMFOASQVBFURM-MRVPVSSYSA-N 0 0 172.187 1.350 10 30 ADEERN N#CC[C@@H]1C=CCC[C@H]1C=O 75538400 169100487 /nfs/dbraw/zinc/10/04/87/169100487.db2.gz GZTAMLQBAKCKJH-IUCAKERBSA-N 0 0 149.193 1.681 10 30 ADEERN N#CC[C@@H](C#N)c1ccco1 41167041 169100497 /nfs/dbraw/zinc/10/04/97/169100497.db2.gz OSLRKKYSRQDMKA-ZETCQYMHSA-N 0 0 146.149 1.800 10 30 ADEERN N#CC[C@@H]1CCCC[C@@H]1O 34478560 169100514 /nfs/dbraw/zinc/10/05/14/169100514.db2.gz GAFNITUKNVGWAR-YUMQZZPRSA-N 0 0 139.198 1.451 10 30 ADEERN N#CC[C@@H]1CCCc2n[nH]cc21 82825223 169100551 /nfs/dbraw/zinc/10/05/51/169100551.db2.gz SJSITIFFELCNAV-ZETCQYMHSA-N 0 0 161.208 1.743 10 30 ADEERN N#CC[C@@H]1Cc2ncccc2C1=O 96190852 169100576 /nfs/dbraw/zinc/10/05/76/169100576.db2.gz SOBGEMDYZPTUMM-SSDOTTSWSA-N 0 0 172.187 1.350 10 30 ADEERN N#CC[C@@H]1CC[C@@H](CC#N)C1=O 75545371 169100582 /nfs/dbraw/zinc/10/05/82/169100582.db2.gz LCMRTNSIXGMBJP-YUMQZZPRSA-N 0 0 162.192 1.409 10 30 ADEERN N#CC[C@@H](O)COc1ccccc1F 41206931 169100615 /nfs/dbraw/zinc/10/06/15/169100615.db2.gz CQLXEDMBDPRUGR-MRVPVSSYSA-N 0 0 195.193 1.479 10 30 ADEERN N#CC[C@H](N)c1ccc2c(c1)OCO2 71500586 169100646 /nfs/dbraw/zinc/10/06/46/169100646.db2.gz WOBCYYNIKLHMID-QMMMGPOBSA-N 0 0 190.202 1.329 10 30 ADEERN N#CC[C@@H]1CO[C@H](c2cccnc2)O1 58521182 169100661 /nfs/dbraw/zinc/10/06/61/169100661.db2.gz WTOCYLVKZRYTPR-ZJUUUORDSA-N 0 0 190.202 1.409 10 30 ADEERN N#CC[C@@H]1NCCc2cccc(F)c21 83729806 169100669 /nfs/dbraw/zinc/10/06/69/169100669.db2.gz RKFZOPVYHNIZBW-JTQLQIEISA-N 0 0 190.221 1.926 10 30 ADEERN N#CC[C@@H](O)c1ccccc1F 41167884 169100680 /nfs/dbraw/zinc/10/06/80/169100680.db2.gz IWSKSGCCASHWMT-SECBINFHSA-N 0 0 165.167 1.773 10 30 ADEERN N#CC[C@@H]1OC(=O)c2ccccc21 21987430 169100682 /nfs/dbraw/zinc/10/06/82/169100682.db2.gz LGLLUFNSKWOZQQ-VIFPVBQESA-N 0 0 173.171 1.812 10 30 ADEERN N#CC[C@@H]1Cn2cccc2C1=O 90568617 169100742 /nfs/dbraw/zinc/10/07/42/169100742.db2.gz XJYVFDJNLPPLNC-SSDOTTSWSA-N 0 0 160.176 1.214 10 30 ADEERN N#CC[C@H](N)c1ccco1 71495231 169100810 /nfs/dbraw/zinc/10/08/10/169100810.db2.gz VQXDYBOVFJOYSL-LURJTMIESA-N 0 0 136.154 1.193 10 30 ADEERN N#CC[C@H](C#N)c1ccco1 41167042 169100905 /nfs/dbraw/zinc/10/09/05/169100905.db2.gz OSLRKKYSRQDMKA-SSDOTTSWSA-N 0 0 146.149 1.800 10 30 ADEERN N#CC[C@@H]1NCCc2ccc(O)cc21 83663825 169100936 /nfs/dbraw/zinc/10/09/36/169100936.db2.gz UBVZLGMAHHCZLX-NSHDSACASA-N 0 0 188.230 1.493 10 30 ADEERN N#CC[C@@H]([NH3+])Cc1c[nH]c2ccccc12 38220979 169100954 /nfs/dbraw/zinc/10/09/54/169100954.db2.gz CYLRMCLUUBXRRZ-SNVBAGLBSA-N 0 0 199.257 1.951 10 30 ADEERN N#CC[C@@H]1NCCc2c(F)cccc21 83664968 169100988 /nfs/dbraw/zinc/10/09/88/169100988.db2.gz ROGIOCJPPXTHGP-NSHDSACASA-N 0 0 190.221 1.926 10 30 ADEERN N#CC[C@@H]1Cc2ccccc2NC1=O 11984115 169101006 /nfs/dbraw/zinc/10/10/06/169101006.db2.gz HGJOHMSAJVAZPH-SECBINFHSA-N 0 0 186.214 1.711 10 30 ADEERN N#CC[C@H](N)c1cccc(F)c1 71495742 169101031 /nfs/dbraw/zinc/10/10/31/169101031.db2.gz UUTOOQJADCJEDB-VIFPVBQESA-N 0 0 164.183 1.739 10 30 ADEERN N#CC[C@@H]1CO[C@H](c2ccccn2)O1 58521166 169101048 /nfs/dbraw/zinc/10/10/48/169101048.db2.gz QHSXDXAOQOISJH-SCZZXKLOSA-N 0 0 190.202 1.409 10 30 ADEERN N#CC[C@@H](C#N)c1cccnc1 41167333 169101063 /nfs/dbraw/zinc/10/10/63/169101063.db2.gz CWSHACNNVKYKSO-QMMMGPOBSA-N 0 0 157.176 1.602 10 30 ADEERN N#CC[C@@H]1CO[C@H](c2ccncc2)O1 58521193 169101085 /nfs/dbraw/zinc/10/10/85/169101085.db2.gz NZYYIYIEQDWKLA-ZJUUUORDSA-N 0 0 190.202 1.409 10 30 ADEERN N#CC[C@@H]1CO[C@H](c2ccco2)O1 58519244 169101092 /nfs/dbraw/zinc/10/10/92/169101092.db2.gz FTCRQTQLSHNMAO-APPZFPTMSA-N 0 0 179.175 1.607 10 30 ADEERN N#CC[C@@H](O)/C=C/c1ccccc1 34567448 169101132 /nfs/dbraw/zinc/10/11/32/169101132.db2.gz WEHZRPSWGSRWCV-MLRMMBSGSA-N 0 0 173.215 1.974 10 30 ADEERN N#CCSc1cccc(N)c1 23549266 169101135 /nfs/dbraw/zinc/10/11/35/169101135.db2.gz FBGDYZLGISYJLW-UHFFFAOYSA-N 0 0 164.233 1.884 10 30 ADEERN N#CC[C@@H]1CCCC(=O)C1 39389471 169101145 /nfs/dbraw/zinc/10/11/45/169101145.db2.gz TWJDVTLVDTZXIP-ZETCQYMHSA-N 0 0 137.182 1.659 10 30 ADEERN N#CC[C@@H](O)c1ccc(F)cc1 39088218 169101148 /nfs/dbraw/zinc/10/11/48/169101148.db2.gz KOQYEWYUZCTROP-SECBINFHSA-N 0 0 165.167 1.773 10 30 ADEERN N#CCSc1nnc(C2CC2)o1 19779649 169101162 /nfs/dbraw/zinc/10/11/62/169101162.db2.gz VODVWDBRHLTYNL-UHFFFAOYSA-N 0 0 181.220 1.563 10 30 ADEERN N#CC[C@@H]1NCCc2cc(O)ccc21 83660417 169101166 /nfs/dbraw/zinc/10/11/66/169101166.db2.gz VFHSYVBGGHJNSR-NSHDSACASA-N 0 0 188.230 1.493 10 30 ADEERN N#CC[C@@H]1COC2(CCCC2)O1 19726921 169101201 /nfs/dbraw/zinc/10/12/01/169101201.db2.gz WMFQAOLQUWBXCK-MRVPVSSYSA-N 0 0 167.208 1.586 10 30 ADEERN N#CC[C@@H]1NCCc2ccc(N)cc21 75751731 169101206 /nfs/dbraw/zinc/10/12/06/169101206.db2.gz DJHPIQHYNKXFNR-NSHDSACASA-N 0 0 187.246 1.369 10 30 ADEERN N#CC[C@@H]1Cc2ccccc2CN1 205772157 169101230 /nfs/dbraw/zinc/10/12/30/169101230.db2.gz CIIOSQUDAKSIOK-LLVKDONJSA-N 0 0 172.231 1.615 10 30 ADEERN N#CC[C@@H]1NCCc2ccc(F)cc21 83664399 169101253 /nfs/dbraw/zinc/10/12/53/169101253.db2.gz COKOJAUQVHUOOB-NSHDSACASA-N 0 0 190.221 1.926 10 30 ADEERN N#CC[C@@H]1CO[C@@H](c2ccco2)O1 58519242 169101262 /nfs/dbraw/zinc/10/12/62/169101262.db2.gz FTCRQTQLSHNMAO-VXNVDRBHSA-N 0 0 179.175 1.607 10 30 ADEERN N#CC[C@H](N)c1ccc(F)cc1 71495740 169101268 /nfs/dbraw/zinc/10/12/68/169101268.db2.gz KDQBNQCKIYYHCT-VIFPVBQESA-N 0 0 164.183 1.739 10 30 ADEERN N#CC[C@@H]1NCCc2cc(F)ccc21 83729812 169101287 /nfs/dbraw/zinc/10/12/87/169101287.db2.gz FRLROEHTYQHSRX-NSHDSACASA-N 0 0 190.221 1.926 10 30 ADEERN N#CC[C@H](N)c1nccc2[nH]ccc12 89220586 169101296 /nfs/dbraw/zinc/10/12/96/169101296.db2.gz MVHBTTLSFTWXJH-QMMMGPOBSA-N 0 0 186.218 1.476 10 30 ADEERN N#CCSc1ncccc1C#N 73689517 169101327 /nfs/dbraw/zinc/10/13/27/169101327.db2.gz XSXGTBLEDXMRKU-UHFFFAOYSA-N 0 0 175.216 1.569 10 30 ADEERN N#CC[C@@H]1CCC[C@@H]1O 34263185 169101330 /nfs/dbraw/zinc/10/13/30/169101330.db2.gz BSOGSYDXTVYPBR-BQBZGAKWSA-N 0 0 125.171 1.061 10 30 ADEERN N#CC[C@@H]1C=CCC[C@@H]1C=O 75538399 169101345 /nfs/dbraw/zinc/10/13/45/169101345.db2.gz GZTAMLQBAKCKJH-DTWKUNHWSA-N 0 0 149.193 1.681 10 30 ADEERN N#CC[C@@H]1CO[C@@H](c2cccnc2)O1 58521181 169101348 /nfs/dbraw/zinc/10/13/48/169101348.db2.gz WTOCYLVKZRYTPR-NXEZZACHSA-N 0 0 190.202 1.409 10 30 ADEERN N#CCc1ccc(-c2nnco2)cc1 107541 169101630 /nfs/dbraw/zinc/10/16/30/169101630.db2.gz BEIYRTTYQPHPTH-UHFFFAOYSA-N 0 0 185.186 1.803 10 30 ADEERN N#CC[C@H]1CCC[C@H](O)C1 75527109 169101645 /nfs/dbraw/zinc/10/16/45/169101645.db2.gz PTDVSOYSZFYTRV-SFYZADRCSA-N 0 0 139.198 1.451 10 30 ADEERN N#CCc1cc(CO)cs1 39062363 169101647 /nfs/dbraw/zinc/10/16/47/169101647.db2.gz OEQJEAHLCYPCHI-UHFFFAOYSA-N 0 0 153.206 1.306 10 30 ADEERN N#CCc1c[nH]c2cccc(O)c12 14455588 169101651 /nfs/dbraw/zinc/10/16/51/169101651.db2.gz RWBSUCOEZMIDSA-UHFFFAOYSA-N 0 0 172.187 1.940 10 30 endogenous,in-man ADEERN N#CC[C@H]1C[C@H]2C(=O)CCC[C@H]2O1 88608671 169101695 /nfs/dbraw/zinc/10/16/95/169101695.db2.gz XQKDQTWAYXXRQE-OYNCUSHFSA-N 0 0 179.219 1.427 10 30 ADEERN N#CC[C@H]1NCCc2c(O)cccc21 83703502 169101722 /nfs/dbraw/zinc/10/17/22/169101722.db2.gz JNKJHSXDWFAYBV-SNVBAGLBSA-N 0 0 188.230 1.493 10 30 ADEERN N#CCc1cc(F)ccc1N 38665257 169101745 /nfs/dbraw/zinc/10/17/45/169101745.db2.gz MIXYAWLQVDSEFR-UHFFFAOYSA-N 0 0 150.156 1.474 10 30 ADEERN N#CC[C@H](O)c1cccs1 38522715 169101781 /nfs/dbraw/zinc/10/17/81/169101781.db2.gz QRYPRIQTWTYTGD-LURJTMIESA-N 0 0 153.206 1.695 10 30 ADEERN N#CCc1cc(C#N)ccn1 44370076 169101784 /nfs/dbraw/zinc/10/17/84/169101784.db2.gz PQRZVICPKYWRHK-UHFFFAOYSA-N 0 0 143.149 1.019 10 30 ADEERN N#CC[C@H]1CO[C@@H](c2ccccn2)O1 58521160 169101807 /nfs/dbraw/zinc/10/18/07/169101807.db2.gz QHSXDXAOQOISJH-WCBMZHEXSA-N 0 0 190.202 1.409 10 30 ADEERN N#CCc1ccc(-n2cnnc2)cc1 51606207 169101860 /nfs/dbraw/zinc/10/18/60/169101860.db2.gz CKHUHBXRCJQPAS-UHFFFAOYSA-N 0 0 184.202 1.333 10 30 ADEERN N#CC[C@H]1COC2(CCCCC2)O1 19726926 169101888 /nfs/dbraw/zinc/10/18/88/169101888.db2.gz DFAHTVWIAFMFSG-VIFPVBQESA-N 0 0 181.235 1.976 10 30 ADEERN N#CCc1cc2ccccc2[nH]c1=O 11981089 169101904 /nfs/dbraw/zinc/10/19/04/169101904.db2.gz CDYSDPVSALSGOS-UHFFFAOYSA-N 0 0 184.198 1.594 10 30 ADEERN N#CCc1ccc(CC#N)c(F)c1 44368200 169101928 /nfs/dbraw/zinc/10/19/28/169101928.db2.gz HFIFNKMPLCCGMZ-UHFFFAOYSA-N 0 0 174.178 1.958 10 30 ADEERN N#CC[C@H](O)COc1ccccc1F 41206932 169101949 /nfs/dbraw/zinc/10/19/49/169101949.db2.gz CQLXEDMBDPRUGR-QMMMGPOBSA-N 0 0 195.193 1.479 10 30 ADEERN N#CCc1ccc(C#N)c(F)c1 44368446 169101960 /nfs/dbraw/zinc/10/19/60/169101960.db2.gz PCFBZUSVOALPGE-UHFFFAOYSA-N 0 0 160.151 1.763 10 30 ADEERN N#CC[C@H]1NCCc2cc(F)ccc21 83729810 169101963 /nfs/dbraw/zinc/10/19/63/169101963.db2.gz FRLROEHTYQHSRX-LLVKDONJSA-N 0 0 190.221 1.926 10 30 ADEERN N#CCc1c[nH]c2c(CO)cccc12 89204198 169101978 /nfs/dbraw/zinc/10/19/78/169101978.db2.gz ZJWFGSURWFTXBB-UHFFFAOYSA-N 0 0 186.214 1.726 10 30 ADEERN N#CC[C@H]1C=CCC[C@@H]1C=O 39061886 169102007 /nfs/dbraw/zinc/10/20/07/169102007.db2.gz GZTAMLQBAKCKJH-RKDXNWHRSA-N 0 0 149.193 1.681 10 30 ADEERN N#CC[C@H]1CCC[C@@H](O)C1 75527104 169102009 /nfs/dbraw/zinc/10/20/09/169102009.db2.gz PTDVSOYSZFYTRV-HTQZYQBOSA-N 0 0 139.198 1.451 10 30 ADEERN N#CCc1cc[nH]c1 59721723 169102037 /nfs/dbraw/zinc/10/20/37/169102037.db2.gz OMLJCGFPGZAJQB-UHFFFAOYSA-N 0 0 106.128 1.081 10 30 ADEERN N#CC[C@H]1C(=O)Nc2cccc(O)c21 13462248 169102065 /nfs/dbraw/zinc/10/20/65/169102065.db2.gz KJLUDHCNWCIINR-ZCFIWIBFSA-N 0 0 188.186 1.342 10 30 ADEERN N#CCc1cc(F)cc([N+](=O)[O-])c1 162457530 169102087 /nfs/dbraw/zinc/10/20/87/169102087.db2.gz MXIQLPBKXKJEBP-UHFFFAOYSA-N 0 0 180.138 1.800 10 30 ADEERN N#CCc1c[nH]cc1CC#N 32137849 169102141 /nfs/dbraw/zinc/10/21/41/169102141.db2.gz VVPCUIKPUWIFIQ-UHFFFAOYSA-N 0 0 145.165 1.147 10 30 ADEERN N#CCc1cc(O)c(O)c(F)c1 34133341 169102192 /nfs/dbraw/zinc/10/21/92/169102192.db2.gz DIRVCCSWUIVMNS-UHFFFAOYSA-N 0 0 167.139 1.303 10 30 ADEERN N#CCc1c(N)cccc1F 39048520 169102208 /nfs/dbraw/zinc/10/22/08/169102208.db2.gz PEEQRNHMQLQAGE-UHFFFAOYSA-N 0 0 150.156 1.474 10 30 ADEERN N#CC[C@H]1C=CCC[C@H]1C=O 75538403 169102220 /nfs/dbraw/zinc/10/22/20/169102220.db2.gz GZTAMLQBAKCKJH-BDAKNGLRSA-N 0 0 149.193 1.681 10 30 ADEERN N#CC[C@H]1CO[C@@H](c2cccnc2)O1 58521176 169102226 /nfs/dbraw/zinc/10/22/26/169102226.db2.gz WTOCYLVKZRYTPR-VHSXEESVSA-N 0 0 190.202 1.409 10 30 ADEERN N#CC[C@H](O)c1ccccc1F 41167885 169102233 /nfs/dbraw/zinc/10/22/33/169102233.db2.gz IWSKSGCCASHWMT-VIFPVBQESA-N 0 0 165.167 1.773 10 30 ADEERN N#CC[C@H]1C[C@@H]2C(=O)CCC[C@@H]2O1 88608680 169102243 /nfs/dbraw/zinc/10/22/43/169102243.db2.gz XQKDQTWAYXXRQE-XKSSXDPKSA-N 0 0 179.219 1.427 10 30 ADEERN N#CC[C@H]1Cn2cccc2C1=O 90568615 169102251 /nfs/dbraw/zinc/10/22/51/169102251.db2.gz XJYVFDJNLPPLNC-ZETCQYMHSA-N 0 0 160.176 1.214 10 30 ADEERN N#CC[C@H]1CO[C@@H](c2ccco2)O1 58519238 169102319 /nfs/dbraw/zinc/10/23/19/169102319.db2.gz FTCRQTQLSHNMAO-IONNQARKSA-N 0 0 179.175 1.607 10 30 ADEERN N#CC[C@H]1Cc2ccccc2NC1=O 11984111 169102321 /nfs/dbraw/zinc/10/23/21/169102321.db2.gz HGJOHMSAJVAZPH-VIFPVBQESA-N 0 0 186.214 1.711 10 30 ADEERN N#CC[C@H]1NCCc2cccc(F)c21 83729808 169102328 /nfs/dbraw/zinc/10/23/28/169102328.db2.gz RKFZOPVYHNIZBW-SNVBAGLBSA-N 0 0 190.221 1.926 10 30 ADEERN N#CCc1cc(-c2ccc(N)cc2)n[nH]1 72226118 169102363 /nfs/dbraw/zinc/10/23/63/169102363.db2.gz KRSJZMQZPHEGPS-UHFFFAOYSA-N 0 0 198.229 1.725 10 30 ADEERN N#CCc1c(F)c(F)nc(F)c1F 34338899 169102370 /nfs/dbraw/zinc/10/23/70/169102370.db2.gz CFURZOACFPKEOF-UHFFFAOYSA-N 0 0 190.099 1.704 10 30 ADEERN N#CC[C@H](O)COc1ccccc1 17251587 169102379 /nfs/dbraw/zinc/10/23/79/169102379.db2.gz KJJPPYGFSUFUAH-VIFPVBQESA-N 0 0 177.203 1.340 10 30 ADEERN N#CC[C@H]1CC[C@@H]1CC#N 222338908 169102390 /nfs/dbraw/zinc/10/23/90/169102390.db2.gz DCADZQGZEJHUFS-HTQZYQBOSA-N 0 0 134.182 1.840 10 30 ADEERN N#CC[C@H](O)c1cccc(F)c1 41167888 169102393 /nfs/dbraw/zinc/10/23/93/169102393.db2.gz TZZRXURUNZLIGR-VIFPVBQESA-N 0 0 165.167 1.773 10 30 ADEERN N#CC[C@H](O)c1cccnc1 38433743 169102417 /nfs/dbraw/zinc/10/24/17/169102417.db2.gz IQSUQNWWGUZNBY-QMMMGPOBSA-N 0 0 148.165 1.029 10 30 ADEERN N#CC[C@H](O)Cc1ccccc1 41167645 169102445 /nfs/dbraw/zinc/10/24/45/169102445.db2.gz DYQOEVHLRUWCNV-JTQLQIEISA-N 0 0 161.204 1.504 10 30 ADEERN N#CC[C@H]1COC2(CCCC2)O1 19726922 169102478 /nfs/dbraw/zinc/10/24/78/169102478.db2.gz WMFQAOLQUWBXCK-QMMMGPOBSA-N 0 0 167.208 1.586 10 30 ADEERN N#CC[C@H]1CO[C@H](c2ccccn2)O1 58521163 169102488 /nfs/dbraw/zinc/10/24/88/169102488.db2.gz QHSXDXAOQOISJH-WPRPVWTQSA-N 0 0 190.202 1.409 10 30 ADEERN N#CCc1cc(F)ccc1C#N 37594132 169102496 /nfs/dbraw/zinc/10/24/96/169102496.db2.gz FUUGZMFWMWFOJA-UHFFFAOYSA-N 0 0 160.151 1.763 10 30 ADEERN N#CC[C@H]1CCC[C@H]1O 34263182 169102502 /nfs/dbraw/zinc/10/25/02/169102502.db2.gz BSOGSYDXTVYPBR-RNFRBKRXSA-N 0 0 125.171 1.061 10 30 ADEERN N#CC[C@H]1Cc2ccncc2C1=O 96191014 169102517 /nfs/dbraw/zinc/10/25/17/169102517.db2.gz ZUMFOASQVBFURM-QMMMGPOBSA-N 0 0 172.187 1.350 10 30 ADEERN N#CC[C@H]1CO[C@H](c2ccncc2)O1 58521189 169102525 /nfs/dbraw/zinc/10/25/25/169102525.db2.gz NZYYIYIEQDWKLA-UWVGGRQHSA-N 0 0 190.202 1.409 10 30 ADEERN N#CC[C@H]1CCCc2n[nH]cc21 82825222 169102527 /nfs/dbraw/zinc/10/25/27/169102527.db2.gz SJSITIFFELCNAV-SSDOTTSWSA-N 0 0 161.208 1.743 10 30 ADEERN N#CC[C@H](O)c1ccccn1 38915937 169102550 /nfs/dbraw/zinc/10/25/50/169102550.db2.gz TWNYGRLPYHHNTN-QMMMGPOBSA-N 0 0 148.165 1.029 10 30 ADEERN N#CC[C@H]1Cc2ncsc2[C@H](O)C1 75596765 169102555 /nfs/dbraw/zinc/10/25/55/169102555.db2.gz WXBSGWZBADCAAQ-POYBYMJQSA-N 0 0 194.259 1.653 10 30 ADEERN N#CCc1cc(F)ccc1O 34179364 169102573 /nfs/dbraw/zinc/10/25/73/169102573.db2.gz ULCSFSHZEMJLOH-UHFFFAOYSA-N 0 0 151.140 1.597 10 30 ADEERN N#CC[C@H](O)c1ccc(F)cc1 41167890 169102579 /nfs/dbraw/zinc/10/25/79/169102579.db2.gz KOQYEWYUZCTROP-VIFPVBQESA-N 0 0 165.167 1.773 10 30 ADEERN N#CCc1cc(Cl)cnc1CC#N 44371292 169102597 /nfs/dbraw/zinc/10/25/97/169102597.db2.gz IIIMTSSNOBOKSQ-UHFFFAOYSA-N 0 0 191.621 1.867 10 30 ADEERN N#CCc1cc(C#N)cc(CC#N)c1 44369171 169102620 /nfs/dbraw/zinc/10/26/20/169102620.db2.gz UWWLJALTXRPEQP-UHFFFAOYSA-N 0 0 181.198 1.690 10 30 ADEERN N#CC[C@H]1C[C@H]2C(=O)CCC[C@@H]2O1 88608674 169102637 /nfs/dbraw/zinc/10/26/37/169102637.db2.gz XQKDQTWAYXXRQE-NRPADANISA-N 0 0 179.219 1.427 10 30 ADEERN N#CC[C@H]1Cc2ccccc2CN1 205772138 169102644 /nfs/dbraw/zinc/10/26/44/169102644.db2.gz CIIOSQUDAKSIOK-NSHDSACASA-N 0 0 172.231 1.615 10 30 ADEERN N#CCc1ccc(C#N)cc1O 39060163 169102651 /nfs/dbraw/zinc/10/26/51/169102651.db2.gz XJMWPVOVIUETLM-UHFFFAOYSA-N 0 0 158.160 1.330 10 30 ADEERN N#CCc1cc2c[nH]nc2cc1F 89197057 169102661 /nfs/dbraw/zinc/10/26/61/169102661.db2.gz IPJBDHNTILTDPG-UHFFFAOYSA-N 0 0 175.166 1.768 10 30 ADEERN N#CC[C@H]1CO[C@H](c2cccnc2)O1 58521178 169102668 /nfs/dbraw/zinc/10/26/68/169102668.db2.gz WTOCYLVKZRYTPR-UWVGGRQHSA-N 0 0 190.202 1.409 10 30 ADEERN N#CCc1cc(F)c(C#N)c(F)c1 38523304 169102670 /nfs/dbraw/zinc/10/26/70/169102670.db2.gz PFPZWIZOUMFRPS-UHFFFAOYSA-N 0 0 178.141 1.903 10 30 ADEERN N#CCc1cc2n[nH]cc2cn1 89220086 169102671 /nfs/dbraw/zinc/10/26/71/169102671.db2.gz NDIZTDIOMPONES-UHFFFAOYSA-N 0 0 158.164 1.024 10 30 ADEERN N#CC[C@H]1CCC[C@@H]1O 34263184 169102673 /nfs/dbraw/zinc/10/26/73/169102673.db2.gz BSOGSYDXTVYPBR-RQJHMYQMSA-N 0 0 125.171 1.061 10 30 ADEERN N#CC[C@H](O)Cc1ccc(F)cc1 41200678 169102697 /nfs/dbraw/zinc/10/26/97/169102697.db2.gz IMFIRMBVXYHDNW-JTQLQIEISA-N 0 0 179.194 1.643 10 30 ADEERN N#CC[C@H]1CO[C@H](c2ccco2)O1 58519240 169102719 /nfs/dbraw/zinc/10/27/19/169102719.db2.gz FTCRQTQLSHNMAO-CBAPKCEASA-N 0 0 179.175 1.607 10 30 ADEERN N#CC[C@H]1CO[C@@H](c2ccncc2)O1 58521187 169102721 /nfs/dbraw/zinc/10/27/21/169102721.db2.gz NZYYIYIEQDWKLA-VHSXEESVSA-N 0 0 190.202 1.409 10 30 ADEERN N#CC[C@H]1CCCC(=O)C1 39389470 169102722 /nfs/dbraw/zinc/10/27/22/169102722.db2.gz TWJDVTLVDTZXIP-SSDOTTSWSA-N 0 0 137.182 1.659 10 30 ADEERN N#CCc1cc(C#N)co1 75524218 169102727 /nfs/dbraw/zinc/10/27/27/169102727.db2.gz JFVAXGCTAFUFJX-UHFFFAOYSA-N 0 0 132.122 1.217 10 30 ADEERN N#CC[C@H](O)c1ccsc1 34060475 169102735 /nfs/dbraw/zinc/10/27/35/169102735.db2.gz XQBRBXQFSGWXQC-ZETCQYMHSA-N 0 0 153.206 1.695 10 30 ADEERN N#CC[C@H]1NCCc2ccc(O)cc21 83663826 169102737 /nfs/dbraw/zinc/10/27/37/169102737.db2.gz UBVZLGMAHHCZLX-LLVKDONJSA-N 0 0 188.230 1.493 10 30 ADEERN N#CCc1cc(O)ccc1N 39048306 169102747 /nfs/dbraw/zinc/10/27/47/169102747.db2.gz LMFLPQLPOUTLDG-UHFFFAOYSA-N 0 0 148.165 1.040 10 30 ADEERN N#CC[C@H](O)COc1ccc(F)cc1 39369300 169102760 /nfs/dbraw/zinc/10/27/60/169102760.db2.gz DTWGERUVRJEYDD-VIFPVBQESA-N 0 0 195.193 1.479 10 30 ADEERN N#CC[C@H]1OC(=O)c2ccccc21 21987432 169102778 /nfs/dbraw/zinc/10/27/78/169102778.db2.gz LGLLUFNSKWOZQQ-SECBINFHSA-N 0 0 173.171 1.812 10 30 ADEERN N#CC[C@H]1NCCc2cc(O)ccc21 83660416 169102784 /nfs/dbraw/zinc/10/27/84/169102784.db2.gz VFHSYVBGGHJNSR-LLVKDONJSA-N 0 0 188.230 1.493 10 30 ADEERN N#CC[C@H]1NCCc2ccc(F)cc21 83664400 169102788 /nfs/dbraw/zinc/10/27/88/169102788.db2.gz COKOJAUQVHUOOB-LLVKDONJSA-N 0 0 190.221 1.926 10 30 ADEERN N#CC[C@H]1NCCc2cccc(O)c21 83660415 169102807 /nfs/dbraw/zinc/10/28/07/169102807.db2.gz GPIUBSDTUCXCCJ-SECBINFHSA-N 0 0 188.230 1.493 10 30 ADEERN N#CCc1cc2nc[nH]c2c(Cl)n1 89203108 169102827 /nfs/dbraw/zinc/10/28/27/169102827.db2.gz KAUAYKJWDLVOFP-UHFFFAOYSA-N 0 0 192.609 1.677 10 30 ADEERN N#CC[C@H]1CCCC[C@H]1O 39115756 169102842 /nfs/dbraw/zinc/10/28/42/169102842.db2.gz GAFNITUKNVGWAR-HTQZYQBOSA-N 0 0 139.198 1.451 10 30 ADEERN N#CC[C@H]1NCCc2c(F)cccc21 83664967 169102845 /nfs/dbraw/zinc/10/28/45/169102845.db2.gz ROGIOCJPPXTHGP-LLVKDONJSA-N 0 0 190.221 1.926 10 30 ADEERN N#CCc1c[nH]c2cccc(N)c12 75560996 169102855 /nfs/dbraw/zinc/10/28/55/169102855.db2.gz HIMPTJQLYYEECH-UHFFFAOYSA-N 0 0 171.203 1.816 10 30 ADEERN N#CCc1cc(F)cnc1CC#N 44370762 169102857 /nfs/dbraw/zinc/10/28/57/169102857.db2.gz HDOOWBHLWCCBCP-UHFFFAOYSA-N 0 0 175.166 1.353 10 30 ADEERN N#CC[C@H](O)Cc1ccccc1F 41200669 169102876 /nfs/dbraw/zinc/10/28/76/169102876.db2.gz WDNHKYUVNBFPFP-VIFPVBQESA-N 0 0 179.194 1.643 10 30 ADEERN N#CC[C@H]1Cc2ncccc2C1=O 96190851 169102897 /nfs/dbraw/zinc/10/28/97/169102897.db2.gz SOBGEMDYZPTUMM-ZETCQYMHSA-N 0 0 172.187 1.350 10 30 ADEERN N#CC[C@H]1Cc2ncsc2[C@@H](O)C1 75596767 169102911 /nfs/dbraw/zinc/10/29/11/169102911.db2.gz WXBSGWZBADCAAQ-XPUUQOCRSA-N 0 0 194.259 1.653 10 30 ADEERN N#CC[C@H]1CC[C@H](CC#N)C1=O 75545374 169102934 /nfs/dbraw/zinc/10/29/34/169102934.db2.gz LCMRTNSIXGMBJP-HTQZYQBOSA-N 0 0 162.192 1.409 10 30 ADEERN N#CC[C@H](O)c1ccc(C#N)cc1 75562250 169102961 /nfs/dbraw/zinc/10/29/61/169102961.db2.gz BYIDMEYKNXBXIE-JTQLQIEISA-N 0 0 172.187 1.505 10 30 ADEERN N#CC[C@H](O)c1ccncc1 34075511 169102994 /nfs/dbraw/zinc/10/29/94/169102994.db2.gz BURCZJNCKSLVSZ-QMMMGPOBSA-N 0 0 148.165 1.029 10 30 ADEERN N#CC[C@H]1NCCc2ccc(N)cc21 75751732 169103010 /nfs/dbraw/zinc/10/30/10/169103010.db2.gz DJHPIQHYNKXFNR-LLVKDONJSA-N 0 0 187.246 1.369 10 30 ADEERN N#CCc1cc(=O)c2ccccc2[nH]1 62566957 169103080 /nfs/dbraw/zinc/10/30/80/169103080.db2.gz OHXUXOVCFXUDIK-UHFFFAOYSA-N 0 0 184.198 1.594 10 30 ADEERN N#CC[C@H]1C[C@@H]2C(=O)CCC[C@H]2O1 88608676 169103112 /nfs/dbraw/zinc/10/31/12/169103112.db2.gz XQKDQTWAYXXRQE-QXFUBDJGSA-N 0 0 179.219 1.427 10 30 ADEERN N#CCc1ccnc(C#N)c1 44371414 169103303 /nfs/dbraw/zinc/10/33/03/169103303.db2.gz MXQHGJSTBVECDU-UHFFFAOYSA-N 0 0 143.149 1.019 10 30 ADEERN N#CCc1ccsc1C=O 39062092 169103346 /nfs/dbraw/zinc/10/33/46/169103346.db2.gz CMHMRJASMKQBCQ-UHFFFAOYSA-N 0 0 151.190 1.627 10 30 ADEERN N#CCc1ccnc(CC#N)c1 44370034 169103406 /nfs/dbraw/zinc/10/34/06/169103406.db2.gz RLANDBUNDVMWEG-UHFFFAOYSA-N 0 0 157.176 1.214 10 30 ADEERN N#CCc1ccncc1F 35569984 169103434 /nfs/dbraw/zinc/10/34/34/169103434.db2.gz JUKNSARUDZZIBT-UHFFFAOYSA-N 0 0 136.129 1.287 10 30 ADEERN N#CCc1ccnc(F)c1 44370293 169103501 /nfs/dbraw/zinc/10/35/01/169103501.db2.gz ONZAXMZDTAFZHL-UHFFFAOYSA-N 0 0 136.129 1.287 10 30 ADEERN N#CCc1cnccc1F 44369732 169103522 /nfs/dbraw/zinc/10/35/22/169103522.db2.gz ZAYKSUZMLLAQFL-UHFFFAOYSA-N 0 0 136.129 1.287 10 30 ADEERN N#CCc1nc2c(s1)[C@@H](O)CCC2 50330817 169103555 /nfs/dbraw/zinc/10/35/55/169103555.db2.gz XZIMQYDJRCDUNW-ZETCQYMHSA-N 0 0 194.259 1.579 10 30 ADEERN N#CCc1cncc(CC#N)c1 44368230 169103617 /nfs/dbraw/zinc/10/36/17/169103617.db2.gz PARWCUBVMPEZAO-UHFFFAOYSA-N 0 0 157.176 1.214 10 30 ADEERN N#CCc1ccc(F)c(CC#N)c1 44368125 169103621 /nfs/dbraw/zinc/10/36/21/169103621.db2.gz ZIQCYXLEFJKCLE-UHFFFAOYSA-N 0 0 174.178 1.958 10 30 ADEERN N#CCc1ccc([N+](=O)[O-])o1 36896508 169103629 /nfs/dbraw/zinc/10/36/29/169103629.db2.gz NZKIXJSHDFCVLQ-UHFFFAOYSA-N 0 0 152.109 1.254 10 30 ADEERN N#CCc1ccc2oc(=O)[nH]c2c1 82587739 169103635 /nfs/dbraw/zinc/10/36/35/169103635.db2.gz BHLQMLWUEWUXTF-UHFFFAOYSA-N 0 0 174.159 1.187 10 30 ADEERN N#CCc1cnnc2ccccc12 82462180 169103638 /nfs/dbraw/zinc/10/36/38/169103638.db2.gz OTMNUUILNUTSJQ-UHFFFAOYSA-N 0 0 169.187 1.696 10 30 ADEERN N#CCc1ccc2ncoc2c1 33420393 169103644 /nfs/dbraw/zinc/10/36/44/169103644.db2.gz VQFBACJZCLSIBH-UHFFFAOYSA-N 0 0 158.160 1.894 10 30 ADEERN N#CCc1nc2c(s1)C(=O)CCC2 50329680 169103660 /nfs/dbraw/zinc/10/36/60/169103660.db2.gz ZINGCGDEYIUVLC-UHFFFAOYSA-N 0 0 192.243 1.728 10 30 ADEERN N#CCc1cccnc1CC#N 44369234 169103670 /nfs/dbraw/zinc/10/36/70/169103670.db2.gz DKCNSYRCRPQANO-UHFFFAOYSA-N 0 0 157.176 1.214 10 30 ADEERN N#CCc1nc(Cc2ccccc2)no1 73641208 169103729 /nfs/dbraw/zinc/10/37/29/169103729.db2.gz LXUAMTRFNLOQKD-UHFFFAOYSA-N 0 0 199.213 1.726 10 30 ADEERN N#CCc1ccc2[nH]c(=O)oc2c1 82587738 169103732 /nfs/dbraw/zinc/10/37/32/169103732.db2.gz HFMVRHBMWZFJOM-UHFFFAOYSA-N 0 0 174.159 1.187 10 30 ADEERN N#CCc1cnc(F)c(CC#N)c1 44370649 169103734 /nfs/dbraw/zinc/10/37/34/169103734.db2.gz NRTJWLHHTDZINX-UHFFFAOYSA-N 0 0 175.166 1.353 10 30 ADEERN N#CCc1ccc(N)cc1Cl 59673177 169103741 /nfs/dbraw/zinc/10/37/41/169103741.db2.gz RLBHCLJUVIJFNB-UHFFFAOYSA-N 0 0 166.611 1.988 10 30 ADEERN N#CCc1[nH]nc2c(F)cccc12 89196102 169103744 /nfs/dbraw/zinc/10/37/44/169103744.db2.gz KQOAZIAVNKKUGE-UHFFFAOYSA-N 0 0 175.166 1.768 10 30 ADEERN N#CCc1ccccc1CO 32158012 169103753 /nfs/dbraw/zinc/10/37/53/169103753.db2.gz JVLSPOMXYPEZCE-UHFFFAOYSA-N 0 0 147.177 1.245 10 30 ADEERN N#CCc1[nH]nc2cc(F)ccc12 89195958 169103786 /nfs/dbraw/zinc/10/37/86/169103786.db2.gz IGWDZOAOISASKI-UHFFFAOYSA-N 0 0 175.166 1.768 10 30 ADEERN N#CCc1ccccc1C1OCCO1 44368471 169103837 /nfs/dbraw/zinc/10/38/37/169103837.db2.gz HVOCSTXLUGVNGA-UHFFFAOYSA-N 0 0 189.214 1.798 10 30 ADEERN N#CCc1nc(Cl)c(Cl)[nH]1 44368343 169103856 /nfs/dbraw/zinc/10/38/56/169103856.db2.gz ISVKXCXTQOLEDV-UHFFFAOYSA-N 0 0 176.006 1.783 10 30 ADEERN N#CCc1ccnc2cc[nH]c12 89221129 169103904 /nfs/dbraw/zinc/10/39/04/169103904.db2.gz HFKCJVPCLDTHBB-UHFFFAOYSA-N 0 0 157.176 1.629 10 30 ADEERN N#CCc1cnc2cc[nH]c2c1 89221020 169103907 /nfs/dbraw/zinc/10/39/07/169103907.db2.gz CRTYJZLJERVJBZ-UHFFFAOYSA-N 0 0 157.176 1.629 10 30 ADEERN N#CCc1nc(-c2ccco2)n[nH]1 53994818 169103909 /nfs/dbraw/zinc/10/39/09/169103909.db2.gz AJATVIYMZGZSKV-UHFFFAOYSA-N 0 0 174.163 1.131 10 30 ADEERN N#CCc1nc(CNC2CC2)cs1 40999733 169103937 /nfs/dbraw/zinc/10/39/37/169103937.db2.gz JNSFHKIFJNOIPG-UHFFFAOYSA-N 0 0 193.275 1.461 10 30 ADEERN N#CCc1cncc(CC#N)c1C#N 44370086 169103980 /nfs/dbraw/zinc/10/39/80/169103980.db2.gz HHFNPKZTZWGPNP-UHFFFAOYSA-N 0 0 182.186 1.085 10 30 ADEERN N#CCc1cn2cc(F)ccc2n1 82694680 169103985 /nfs/dbraw/zinc/10/39/85/169103985.db2.gz OKNFLTOBMGHBBS-UHFFFAOYSA-N 0 0 175.166 1.539 10 30 ADEERN N#CCc1ccc(NCCCO)cc1 48695423 169104005 /nfs/dbraw/zinc/10/40/05/169104005.db2.gz MPIYRQVKKQVJBN-UHFFFAOYSA-N 0 0 190.246 1.547 10 30 ADEERN N#CCc1ccsn1 39325982 169104008 /nfs/dbraw/zinc/10/40/08/169104008.db2.gz ARPXWCKJHHFNNU-UHFFFAOYSA-N 0 0 124.168 1.209 10 30 ADEERN N#CCc1ccccc1C(N)=S 83340284 169104048 /nfs/dbraw/zinc/10/40/48/169104048.db2.gz IRARTYANSFGWSY-UHFFFAOYSA-N 0 0 176.244 1.387 10 30 ADEERN N#CCc1ccc2nccnc2c1 39134576 169104101 /nfs/dbraw/zinc/10/41/01/169104101.db2.gz RFBJBLKFMFWHCB-UHFFFAOYSA-N 0 0 169.187 1.696 10 30 ADEERN N#CCc1cnccc1Cl 44369987 169104110 /nfs/dbraw/zinc/10/41/10/169104110.db2.gz SOGLYBDYUHEEHI-UHFFFAOYSA-N 0 0 152.584 1.801 10 30 ADEERN N#CCc1cnc2[nH]ccc2c1 44369871 169104113 /nfs/dbraw/zinc/10/41/13/169104113.db2.gz BFVLYNFJIJMOED-UHFFFAOYSA-N 0 0 157.176 1.629 10 30 ADEERN N#CCc1cccc(O)c1O 83593303 169104122 /nfs/dbraw/zinc/10/41/22/169104122.db2.gz NURZSAZODHEGSV-UHFFFAOYSA-N 0 0 149.149 1.164 10 30 ADEERN N#CCc1c[nH]c(-c2cccnc2)n1 74283870 169104174 /nfs/dbraw/zinc/10/41/74/169104174.db2.gz IKSYPOMMSCILKX-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN N#CCc1ccc(F)c(O)c1 39125650 169104183 /nfs/dbraw/zinc/10/41/83/169104183.db2.gz NOEOCRHXSZYOBD-UHFFFAOYSA-N 0 0 151.140 1.597 10 30 ADEERN N#CCc1cnn(CC(F)(F)F)c1 40544230 169104227 /nfs/dbraw/zinc/10/42/27/169104227.db2.gz QQHHDVLBXRPIHZ-UHFFFAOYSA-N 0 0 189.140 1.511 10 30 ADEERN N#CCc1ccc(N)cc1C#N 39135284 169104230 /nfs/dbraw/zinc/10/42/30/169104230.db2.gz DFNAILPFBJIZKY-UHFFFAOYSA-N 0 0 157.176 1.207 10 30 ADEERN N#CCc1ccc(F)cc1N 83593260 169104235 /nfs/dbraw/zinc/10/42/35/169104235.db2.gz VDCYBPPMTROFKP-UHFFFAOYSA-N 0 0 150.156 1.474 10 30 ADEERN N#CCc1nc2c(s1)CSCC2 42335317 169104238 /nfs/dbraw/zinc/10/42/38/169104238.db2.gz LGEBZGVKKVOPNQ-UHFFFAOYSA-N 0 0 196.300 1.998 10 30 ADEERN N#CCc1ccc([C@H]2CO2)cc1 44368605 169104262 /nfs/dbraw/zinc/10/42/62/169104262.db2.gz IRILYGHAHLKEJE-SNVBAGLBSA-N 0 0 159.188 1.824 10 30 ADEERN N#CCc1nc(C=O)cs1 37974035 169104265 /nfs/dbraw/zinc/10/42/65/169104265.db2.gz TZQOUJPIWYNRDA-UHFFFAOYSA-N 0 0 152.178 1.022 10 30 ADEERN N#CCc1csc(N2CCCC2)n1 82688594 169104271 /nfs/dbraw/zinc/10/42/71/169104271.db2.gz KEUHKRKKBMTTEY-UHFFFAOYSA-N 0 0 193.275 1.809 10 30 ADEERN N#CCc1ccoc1 44368180 169104274 /nfs/dbraw/zinc/10/42/74/169104274.db2.gz FPVJSDIYXZPXNR-UHFFFAOYSA-N 0 0 107.112 1.346 10 30 ADEERN N#CCc1ccc(N)c2n[nH]cc12 89200530 169104277 /nfs/dbraw/zinc/10/42/77/169104277.db2.gz QHJKEZHLEKYOQW-UHFFFAOYSA-N 0 0 172.191 1.211 10 30 ADEERN N#CCc1ccc2c(c1)CCN2 44368248 169104328 /nfs/dbraw/zinc/10/43/28/169104328.db2.gz ABNJFLWFRZPZII-UHFFFAOYSA-N 0 0 158.204 1.721 10 30 ADEERN N#CCc1ccc2ocnc2c1 33420397 169104336 /nfs/dbraw/zinc/10/43/36/169104336.db2.gz HPVHIBGVQJDAFP-UHFFFAOYSA-N 0 0 158.160 1.894 10 30 ADEERN N#CCc1n[nH]c2ccc(F)cc12 89195867 169104353 /nfs/dbraw/zinc/10/43/53/169104353.db2.gz BAJNSUDZROAAMN-UHFFFAOYSA-N 0 0 175.166 1.768 10 30 ADEERN N#CCc1cccc(C2OCCO2)c1 44368160 169104365 /nfs/dbraw/zinc/10/43/65/169104365.db2.gz RWQNNCMOCYDVGC-UHFFFAOYSA-N 0 0 189.214 1.798 10 30 ADEERN N#CCc1ccc2[nH]ccc2n1 89220912 169104366 /nfs/dbraw/zinc/10/43/66/169104366.db2.gz FYCVLWLVKSXFQA-UHFFFAOYSA-N 0 0 157.176 1.629 10 30 ADEERN N#CCc1nc(Cl)cc2nc[nH]c12 89203112 169104368 /nfs/dbraw/zinc/10/43/68/169104368.db2.gz LBPXDHYFMPDHRX-UHFFFAOYSA-N 0 0 192.609 1.677 10 30 ADEERN N#CCc1ccc(NCCO)cc1 51601285 169104397 /nfs/dbraw/zinc/10/43/97/169104397.db2.gz MNEIGKODVCJWNH-UHFFFAOYSA-N 0 0 176.219 1.157 10 30 ADEERN N#CCc1nc(CC2=CCCC2)no1 73641210 169104413 /nfs/dbraw/zinc/10/44/13/169104413.db2.gz WFYYMCFKCCKNBG-UHFFFAOYSA-N 0 0 189.218 1.788 10 30 ADEERN N#CCc1ccc(OCC=O)cc1 50160602 169104428 /nfs/dbraw/zinc/10/44/28/169104428.db2.gz IRXHBXKUDFEIRK-UHFFFAOYSA-N 0 0 175.187 1.330 10 30 ADEERN N#CCc1cnc2ccc(F)cn12 36291677 169104448 /nfs/dbraw/zinc/10/44/48/169104448.db2.gz PSUNGDYGBSNMDT-UHFFFAOYSA-N 0 0 175.166 1.539 10 30 ADEERN N#CCc1cn2cccc(F)c2n1 82695847 169104463 /nfs/dbraw/zinc/10/44/63/169104463.db2.gz QEECSWVZDGSKKV-UHFFFAOYSA-N 0 0 175.166 1.539 10 30 ADEERN N#CCc1cnccc1Br 95763638 169104469 /nfs/dbraw/zinc/10/44/69/169104469.db2.gz QSUFJZHQQVUPRF-UHFFFAOYSA-N 0 0 197.035 1.910 10 30 ADEERN N#CCc1ccns1 82411554 169104585 /nfs/dbraw/zinc/10/45/85/169104585.db2.gz YQZRRFAIGTXZCZ-UHFFFAOYSA-N 0 0 124.168 1.209 10 30 ADEERN N#CCc1cccc(C#N)n1 39051259 169104590 /nfs/dbraw/zinc/10/45/90/169104590.db2.gz UDFNKHFTNPDTOZ-UHFFFAOYSA-N 0 0 143.149 1.019 10 30 ADEERN N#CCc1cccnc1F 44370288 169104636 /nfs/dbraw/zinc/10/46/36/169104636.db2.gz BRLREVTUDXXVSR-UHFFFAOYSA-N 0 0 136.129 1.287 10 30 ADEERN N#CCc1cccc(C#N)c1F 44370608 169104672 /nfs/dbraw/zinc/10/46/72/169104672.db2.gz KHASOWLSULMLNK-UHFFFAOYSA-N 0 0 160.151 1.763 10 30 ADEERN N#CCc1ccc2c(c1)CC(=O)N2 82529241 169104676 /nfs/dbraw/zinc/10/46/76/169104676.db2.gz AFRWTNKSGKEVIQ-UHFFFAOYSA-N 0 0 172.187 1.247 10 30 ADEERN N#CCc1ccnc(Cl)c1CC#N 44369962 169104739 /nfs/dbraw/zinc/10/47/39/169104739.db2.gz JSJMOMWAKSEOFH-UHFFFAOYSA-N 0 0 191.621 1.867 10 30 ADEERN N#CCc1cnc2c(F)cccn12 82695725 169104746 /nfs/dbraw/zinc/10/47/46/169104746.db2.gz NLXKEPDECGVQMW-UHFFFAOYSA-N 0 0 175.166 1.539 10 30 ADEERN N#CCc1ccc(NC(N)=S)cc1 51601633 169104777 /nfs/dbraw/zinc/10/47/77/169104777.db2.gz QYTJKNWHYRQSJH-UHFFFAOYSA-N 0 0 191.259 1.408 10 30 ADEERN N#CCc1cnc(Cl)c(F)c1 44370230 169104805 /nfs/dbraw/zinc/10/48/05/169104805.db2.gz WNCXSBRWEMODPO-UHFFFAOYSA-N 0 0 170.574 1.940 10 30 ADEERN N#CCc1cnc(Cl)c(CC#N)c1 44369225 169104829 /nfs/dbraw/zinc/10/48/29/169104829.db2.gz YDZKMOCGISLIRJ-UHFFFAOYSA-N 0 0 191.621 1.867 10 30 ADEERN N#CCc1cccc(F)c1O 83593304 169104839 /nfs/dbraw/zinc/10/48/39/169104839.db2.gz BBJZKLLKJJWNPN-UHFFFAOYSA-N 0 0 151.140 1.597 10 30 ADEERN N#CCn1ncc2cc(F)ccc21 75937312 169105107 /nfs/dbraw/zinc/10/51/07/169105107.db2.gz LHVDQRCJNUGDTQ-UHFFFAOYSA-N 0 0 175.166 1.699 10 30 ADEERN N#CCc1nccc2n[nH]cc12 89220053 169105126 /nfs/dbraw/zinc/10/51/26/169105126.db2.gz BPNNYDCYCDVWCH-UHFFFAOYSA-N 0 0 158.164 1.024 10 30 ADEERN N#CCn1nncc1-c1ccccc1 62428077 169105142 /nfs/dbraw/zinc/10/51/42/169105142.db2.gz MPIYDQMZPNQICM-UHFFFAOYSA-N 0 0 184.202 1.469 10 30 ADEERN N#CCn1ccnc1-c1cccnc1 82739052 169105209 /nfs/dbraw/zinc/10/52/09/169105209.db2.gz OHXRRHRGMDZMEG-UHFFFAOYSA-N 0 0 184.202 1.469 10 30 ADEERN N#CN=C=Cc1ccco1 39049061 169105310 /nfs/dbraw/zinc/10/53/10/169105310.db2.gz KOIVPKVUUUCKIQ-UHFFFAOYSA-N 0 0 132.122 1.444 10 30 ADEERN N#CCn1ccc2cc(C=O)ccc21 20494318 169105352 /nfs/dbraw/zinc/10/53/52/169105352.db2.gz JCYJUUVCYXSBOX-UHFFFAOYSA-N 0 0 184.198 1.977 10 30 ADEERN N#CCn1ccc2ccc(CO)cc21 20457276 169105361 /nfs/dbraw/zinc/10/53/61/169105361.db2.gz NDOSHFMXZUVUKI-UHFFFAOYSA-N 0 0 186.214 1.657 10 30 ADEERN N#CCn1c(C=O)nc2c1CCCC2 76122113 169105370 /nfs/dbraw/zinc/10/53/70/169105370.db2.gz UACFWOXSAQENKG-UHFFFAOYSA-N 0 0 189.218 1.098 10 30 ADEERN N#CCn1ncc2ccccc21 38995708 169105377 /nfs/dbraw/zinc/10/53/77/169105377.db2.gz LSICRBIZUINVEB-UHFFFAOYSA-N 0 0 157.176 1.560 10 30 ADEERN N#CCc1noc(Cc2ccccc2)n1 71507809 169105389 /nfs/dbraw/zinc/10/53/89/169105389.db2.gz QWILLDKOIZMJTR-UHFFFAOYSA-N 0 0 199.213 1.726 10 30 ADEERN N#CCc1nc2cccnc2n1C1CC1 79082 169105410 /nfs/dbraw/zinc/10/54/10/169105410.db2.gz FQJSMLMWFGIDSC-UHFFFAOYSA-N 0 0 198.229 1.832 10 30 ADEERN N#CCc1noc(C2CCC2)n1 73641349 169105413 /nfs/dbraw/zinc/10/54/13/169105413.db2.gz GDECBAAZBFOSBW-UHFFFAOYSA-N 0 0 163.180 1.403 10 30 ADEERN N#CCc1noc(CC2CCCC2)n1 73641479 169105424 /nfs/dbraw/zinc/10/54/24/169105424.db2.gz CIQQTRWZGFVQLB-UHFFFAOYSA-N 0 0 191.234 1.868 10 30 ADEERN N#CCc1noc(-c2ccoc2)n1 73641428 169105429 /nfs/dbraw/zinc/10/54/29/169105429.db2.gz CCMMQWPPGCAASQ-UHFFFAOYSA-N 0 0 175.147 1.396 10 30 ADEERN N#CCc1noc(-c2ccncc2)n1 71499747 169105438 /nfs/dbraw/zinc/10/54/38/169105438.db2.gz MUCZTGXQHJYKTG-UHFFFAOYSA-N 0 0 186.174 1.198 10 30 ADEERN N#CCc1noc2ncccc12 39113054 169105464 /nfs/dbraw/zinc/10/54/64/169105464.db2.gz OJQNMAQTNPGWGG-UHFFFAOYSA-N 0 0 159.148 1.289 10 30 ADEERN N#CCc1nc2cc(F)cnc2[nH]1 74326867 169105508 /nfs/dbraw/zinc/10/55/08/169105508.db2.gz WFNOHEXCAXNUFB-UHFFFAOYSA-N 0 0 176.154 1.163 10 30 ADEERN N#CCn1ccc2c(CO)cccc21 20436678 169105540 /nfs/dbraw/zinc/10/55/40/169105540.db2.gz SKKSACCDFTYUAQ-UHFFFAOYSA-N 0 0 186.214 1.657 10 30 ADEERN N#CCn1ccnc1-c1cccc(N)c1 37471401 169105559 /nfs/dbraw/zinc/10/55/59/169105559.db2.gz SBTFSZNXRCQIBR-UHFFFAOYSA-N 0 0 198.229 1.656 10 30 ADEERN N#CCc1noc(-c2ccsc2)n1 73641398 169105578 /nfs/dbraw/zinc/10/55/78/169105578.db2.gz WONRZYSJIODDSM-UHFFFAOYSA-N 0 0 191.215 1.864 10 30 ADEERN N#CCc1nc2c(s1)[C@H](O)CCC2 50330816 169105595 /nfs/dbraw/zinc/10/55/95/169105595.db2.gz XZIMQYDJRCDUNW-SSDOTTSWSA-N 0 0 194.259 1.579 10 30 ADEERN N#CCc1noc2cc(O)ccc12 75564136 169105633 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/nfs/dbraw/zinc/10/58/95/169105895.db2.gz OLPHFDPIVLKPNL-UHFFFAOYSA-N 0 0 185.186 1.803 10 30 ADEERN N#CCn1ccnc1-c1ccc(N)cc1 37974209 169105912 /nfs/dbraw/zinc/10/59/12/169105912.db2.gz CTLOGSBDGSFPIS-UHFFFAOYSA-N 0 0 198.229 1.656 10 30 ADEERN N#CCn1ccnc1-c1ccccn1 82739048 169105939 /nfs/dbraw/zinc/10/59/39/169105939.db2.gz JUTATGABDYXIFH-UHFFFAOYSA-N 0 0 184.202 1.469 10 30 ADEERN N#CCn1cnc2cc(N)ccc21 75935093 169105953 /nfs/dbraw/zinc/10/59/53/169105953.db2.gz YYRYSTTUPSTLIU-UHFFFAOYSA-N 0 0 172.191 1.142 10 30 ADEERN N#CCc1ncn2ccnc(Cl)c12 89195473 169106004 /nfs/dbraw/zinc/10/60/04/169106004.db2.gz NHIABRLVMLLJKM-UHFFFAOYSA-N 0 0 192.609 1.449 10 30 ADEERN N#CCn1ccc2ccccc2c1=O 57793431 169106018 /nfs/dbraw/zinc/10/60/18/169106018.db2.gz ZBJJXJWTDMNAIW-UHFFFAOYSA-N 0 0 184.198 1.525 10 30 ADEERN N#CCn1ccc2cc(CO)ccc21 20494319 169106033 /nfs/dbraw/zinc/10/60/33/169106033.db2.gz RKTAVLUEGKQCHY-UHFFFAOYSA-N 0 0 186.214 1.657 10 30 ADEERN N#CCc1ncc(Cl)cc1N 95751537 169106067 /nfs/dbraw/zinc/10/60/67/169106067.db2.gz HOFUXUYDYPWOCN-UHFFFAOYSA-N 0 0 167.599 1.383 10 30 ADEERN N#CCn1ccnc1-c1ccncc1 82739056 169106074 /nfs/dbraw/zinc/10/60/74/169106074.db2.gz CYFUHYKZGKVDBI-UHFFFAOYSA-N 0 0 184.202 1.469 10 30 ADEERN N#CCc1ncnc2[nH]ccc12 44371009 169106081 /nfs/dbraw/zinc/10/60/81/169106081.db2.gz WGAMDXRUPVOGMW-UHFFFAOYSA-N 0 0 158.164 1.024 10 30 ADEERN N#CCc1sccc1C#N 95774443 169106100 /nfs/dbraw/zinc/10/61/00/169106100.db2.gz VRSMPXSNWLNYNR-UHFFFAOYSA-N 0 0 148.190 1.686 10 30 ADEERN N#CCc1nc2ccccc2n1CC#N 75973549 169106180 /nfs/dbraw/zinc/10/61/80/169106180.db2.gz FURIGUMGCACQON-UHFFFAOYSA-N 0 0 196.213 1.626 10 30 ADEERN N#CCn1nnc2cc(F)c(F)cc21 57834282 169106206 /nfs/dbraw/zinc/10/62/06/169106206.db2.gz HXCDSLBQPMFTNI-UHFFFAOYSA-N 0 0 194.144 1.233 10 30 ADEERN N#CCc1noc(-c2cccs2)n1 71500941 169106280 /nfs/dbraw/zinc/10/62/80/169106280.db2.gz ZIEXEGPVAQDJKI-UHFFFAOYSA-N 0 0 191.215 1.864 10 30 ADEERN N#CCn1ncc2ccc(F)cc21 75937308 169106293 /nfs/dbraw/zinc/10/62/93/169106293.db2.gz RQQHKAOUDHVXEU-UHFFFAOYSA-N 0 0 175.166 1.699 10 30 ADEERN N#CCn1nncc1-c1cccs1 62429498 169106336 /nfs/dbraw/zinc/10/63/36/169106336.db2.gz LXYFEIYAHUHVFF-UHFFFAOYSA-N 0 0 190.231 1.530 10 30 ADEERN N#CCn1ccnc1CC(F)(F)F 82738884 169106348 /nfs/dbraw/zinc/10/63/48/169106348.db2.gz YMJOHODJENTAJE-UHFFFAOYSA-N 0 0 189.140 1.511 10 30 ADEERN N#CCn1c(CO)nc2ccccc21 58004173 169106353 /nfs/dbraw/zinc/10/63/53/169106353.db2.gz FODAYZLVCWTEPO-UHFFFAOYSA-N 0 0 187.202 1.052 10 30 ADEERN N#CCn1cnc2cc(Cl)cnc21 57793129 169106369 /nfs/dbraw/zinc/10/63/69/169106369.db2.gz VYTZJOPYQYXFTQ-UHFFFAOYSA-N 0 0 192.609 1.608 10 30 ADEERN N#CCc1nsc2ccc(N)cc12 339082 169106402 /nfs/dbraw/zinc/10/64/02/169106402.db2.gz XXRXVYNSQAJAFU-UHFFFAOYSA-N 0 0 189.243 1.945 10 30 ADEERN N#CCc1ncc(Cl)cc1[N+](=O)[O-] 83570728 169106419 /nfs/dbraw/zinc/10/64/19/169106419.db2.gz ZESWRDZXTNOSPO-UHFFFAOYSA-N 0 0 197.581 1.709 10 30 ADEERN N#CCc1onc2ccccc12 95931586 169106425 /nfs/dbraw/zinc/10/64/25/169106425.db2.gz JRVBHNPKMJEHHJ-UHFFFAOYSA-N 0 0 158.160 1.894 10 30 ADEERN N#CCc1noc(-c2ccccn2)n1 71499744 169106475 /nfs/dbraw/zinc/10/64/75/169106475.db2.gz VSPUWHZMICCXGM-UHFFFAOYSA-N 0 0 186.174 1.198 10 30 ADEERN N#CCc1noc(C2CCCC2)n1 73641343 169106498 /nfs/dbraw/zinc/10/64/98/169106498.db2.gz RPMATCNXEZURRS-UHFFFAOYSA-N 0 0 177.207 1.793 10 30 ADEERN N#CCc1nccc2cc[nH]c12 40442645 169106527 /nfs/dbraw/zinc/10/65/27/169106527.db2.gz UFGBPNXVGWCFAL-UHFFFAOYSA-N 0 0 157.176 1.629 10 30 ADEERN N#CCc1noc(C(F)(F)F)n1 73641340 169106545 /nfs/dbraw/zinc/10/65/45/169106545.db2.gz RNNRHLRZVXVDJF-UHFFFAOYSA-N 0 0 177.085 1.154 10 30 ADEERN N#CCc1noc(C2CC2)n1 71495366 169106563 /nfs/dbraw/zinc/10/65/63/169106563.db2.gz OBVZHVKHQPJXFO-UHFFFAOYSA-N 0 0 149.153 1.013 10 30 ADEERN N#CN=C=Cc1cccs1 39049711 169106580 /nfs/dbraw/zinc/10/65/80/169106580.db2.gz NCNLNTROOPESIA-UHFFFAOYSA-N 0 0 148.190 1.912 10 30 ADEERN N#CCn1ccc2ccc(C=O)cc21 20457274 169106611 /nfs/dbraw/zinc/10/66/11/169106611.db2.gz HNHAPLLSSXAHRO-UHFFFAOYSA-N 0 0 184.198 1.977 10 30 ADEERN N#CNCc1ccc(C#N)cc1 52832486 169107164 /nfs/dbraw/zinc/10/71/64/169107164.db2.gz IKOFMCOCQKUSHN-UHFFFAOYSA-N 0 0 157.176 1.129 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NCc1ccc[nH]1 61892588 169107470 /nfs/dbraw/zinc/10/74/70/169107470.db2.gz FSGFXNQHXQSREU-GXSJLCMTSA-N 0 0 189.262 1.797 10 30 ADEERN N#C[C@@H]1CCCN1C(=O)c1ccco1 58521154 169107512 /nfs/dbraw/zinc/10/75/12/169107512.db2.gz SWEUUIJYQSWMBE-QMMMGPOBSA-N 0 0 190.202 1.408 10 30 ADEERN N#C[C@@H]1CCC[C@H]1Sc1nc[nH]n1 37154432 169107520 /nfs/dbraw/zinc/10/75/20/169107520.db2.gz FRVBULUQDJYJLP-NKWVEPMBSA-N 0 0 194.263 1.589 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NCc1cc[nH]n1 61892044 169107559 /nfs/dbraw/zinc/10/75/59/169107559.db2.gz WMGFJGSQNBKIGT-WCBMZHEXSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@@H]1CNc2cc(F)cc(F)c2O1 75883196 169107566 /nfs/dbraw/zinc/10/75/66/169107566.db2.gz RMBVLMXEZKRZMA-ZCFIWIBFSA-N 0 0 196.156 1.661 10 30 ADEERN N#C[C@@H]1CCCC[C@H]1n1cncn1 37147340 169107590 /nfs/dbraw/zinc/10/75/90/169107590.db2.gz TWKJJUJZVPNGFH-DTWKUNHWSA-N 0 0 176.223 1.533 10 30 ADEERN N#C[C@@H]1CCC2=C1C(=O)CCC2 75544966 169107608 /nfs/dbraw/zinc/10/76/08/169107608.db2.gz JIMPTNUBSDZPBO-QMMMGPOBSA-N 0 0 161.204 1.970 10 30 ADEERN N#C[C@@H]1CC[C@@H](F)C1 238856851 169107627 /nfs/dbraw/zinc/10/76/27/169107627.db2.gz XKAFCEBZLNXPOM-PHDIDXHHSA-N 0 0 113.135 1.648 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1n1cccn1 37147333 169107665 /nfs/dbraw/zinc/10/76/65/169107665.db2.gz MHSBSRAQFPBJTJ-IUCAKERBSA-N 0 0 161.208 1.748 10 30 ADEERN N#C[C@@H]1CCCC[C@H]1C=O 75525535 169107669 /nfs/dbraw/zinc/10/76/69/169107669.db2.gz FGNRQOHLHIHYET-YUMQZZPRSA-N 0 0 137.182 1.515 10 30 ADEERN N#C[C@@H]1CCCCC[C@@H]1n1cncn1 37147365 169107678 /nfs/dbraw/zinc/10/76/78/169107678.db2.gz VOKGQYLRMRYIDX-UWVGGRQHSA-N 0 0 190.250 1.923 10 30 ADEERN N#C[C@@H]1CCC[C@H]1n1cccn1 37147332 169107730 /nfs/dbraw/zinc/10/77/30/169107730.db2.gz MHSBSRAQFPBJTJ-DTWKUNHWSA-N 0 0 161.208 1.748 10 30 ADEERN N#C[C@@H]1CCn2cccc21 24334528 169107768 /nfs/dbraw/zinc/10/77/68/169107768.db2.gz SOIQWDFKKASZNC-ZETCQYMHSA-N 0 0 132.166 1.499 10 30 ADEERN N#C[C@@H]1CNc2ccccc21 24322597 169107776 /nfs/dbraw/zinc/10/77/76/169107776.db2.gz WPBMNRIXWUOEFP-SSDOTTSWSA-N 0 0 144.177 1.719 10 30 ADEERN N#C[C@@H]1CCc2ccccc2N1 116907782 169107803 /nfs/dbraw/zinc/10/78/03/169107803.db2.gz JWLBRKHNCJMHSK-VIFPVBQESA-N 0 0 158.204 1.937 10 30 ADEERN N#C[C@@H]1CCC[C@H]1SCCO 36336083 169107822 /nfs/dbraw/zinc/10/78/22/169107822.db2.gz KGVDAKKHQIOUGM-JGVFFNPUSA-N 0 0 171.265 1.404 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NCc1ncc[nH]1 61892820 169107823 /nfs/dbraw/zinc/10/78/23/169107823.db2.gz RGTAYKODUGUGKI-IUCAKERBSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@@H]1CCCC[C@@H]1N1CCOCC1 37145641 169107862 /nfs/dbraw/zinc/10/78/62/169107862.db2.gz BEBYGFJRDVIWEG-QWRGUYRKSA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@@H]1CCCN1C(=O)C(F)(F)F 32147680 169107868 /nfs/dbraw/zinc/10/78/68/169107868.db2.gz 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N#C[C@@H]1CCC[C@@H]1NCc1c[nH]cn1 61892645 169108287 /nfs/dbraw/zinc/10/82/87/169108287.db2.gz GFZBQSCGNGJFCQ-WPRPVWTQSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@@H]1CC[C@@H]2O[C@@H]2C1 5134769 169108314 /nfs/dbraw/zinc/10/83/14/169108314.db2.gz MBOPNDFEIXMJOS-DSYKOEDSSA-N 0 0 123.155 1.077 10 30 ADEERN N#C[C@@H]1CCC[C@H]1N1CCOCC1 37145638 169108317 /nfs/dbraw/zinc/10/83/17/169108317.db2.gz OKYAXSONDPFQIL-VHSXEESVSA-N 0 0 180.251 1.011 10 30 ADEERN N#C[C@@H]1CC[C@H]2O[C@H]2C1 5134556 169108347 /nfs/dbraw/zinc/10/83/47/169108347.db2.gz MBOPNDFEIXMJOS-QYNIQEEDSA-N 0 0 123.155 1.077 10 30 ADEERN N#C[C@@H]1CCCC[C@@H]1C=O 75525539 169108370 /nfs/dbraw/zinc/10/83/70/169108370.db2.gz FGNRQOHLHIHYET-JGVFFNPUSA-N 0 0 137.182 1.515 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1N1CCSCC1 37146695 169108412 /nfs/dbraw/zinc/10/84/12/169108412.db2.gz ULZBDBIRKWDQLH-UWVGGRQHSA-N 0 0 196.319 1.727 10 30 ADEERN N#C[C@@H]1CCC/C1=N/O 102416885 169108415 /nfs/dbraw/zinc/10/84/15/169108415.db2.gz 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/nfs/dbraw/zinc/10/85/38/169108538.db2.gz XVKLSNOTOGSKEZ-DTWKUNHWSA-N 0 0 185.292 1.794 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NCc1ncc[nH]1 61892819 169108558 /nfs/dbraw/zinc/10/85/58/169108558.db2.gz RGTAYKODUGUGKI-DTWKUNHWSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@@H]1CCc2cccnc21 24321525 169108573 /nfs/dbraw/zinc/10/85/73/169108573.db2.gz IAOQRACIURIRFG-QMMMGPOBSA-N 0 0 144.177 1.635 10 30 ADEERN N#C[C@@H]1CCC(=O)N1Cc1ccco1 11727409 169108588 /nfs/dbraw/zinc/10/85/88/169108588.db2.gz FEPDGTAZBXQJII-QMMMGPOBSA-N 0 0 190.202 1.294 10 30 ADEERN N#C[C@@H]1CN1C(=O)NC1CCCCC1 27557714 169108609 /nfs/dbraw/zinc/10/86/09/169108609.db2.gz VHVMSAFANIWRDD-CGCSKFHYSA-N 0 0 193.250 1.236 10 30 ADEERN N#C[C@@H]1CCc2ncccc21 24321414 169108634 /nfs/dbraw/zinc/10/86/34/169108634.db2.gz BKUBLFXQDZDHGN-ZETCQYMHSA-N 0 0 144.177 1.635 10 30 ADEERN N#C[C@@H]1CCC[C@H]1n1ccnc1 37147404 169108658 /nfs/dbraw/zinc/10/86/58/169108658.db2.gz QVLMPEQHZFMJJX-DTWKUNHWSA-N 0 0 161.208 1.748 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NCc1ccc[nH]1 61892589 169108729 /nfs/dbraw/zinc/10/87/29/169108729.db2.gz FSGFXNQHXQSREU-ONGXEEELSA-N 0 0 189.262 1.797 10 30 ADEERN N#C[C@@H]1CCCn2cccc21 38948813 169108744 /nfs/dbraw/zinc/10/87/44/169108744.db2.gz JYFXBCXXOGXFDY-QMMMGPOBSA-N 0 0 146.193 1.889 10 30 ADEERN N#C[C@@H]1CC[C@@H]2CCCN12 24260292 169108759 /nfs/dbraw/zinc/10/87/59/169108759.db2.gz OQQXGTYNRYVUKQ-YUMQZZPRSA-N 0 0 136.198 1.137 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NCc1c[nH]cn1 61892644 169108786 /nfs/dbraw/zinc/10/87/86/169108786.db2.gz GFZBQSCGNGJFCQ-WCBMZHEXSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@@H]1CCc2cc3c(cc21)OCO3 41203732 169108863 /nfs/dbraw/zinc/10/88/63/169108863.db2.gz YIRUSVNUJXIHKF-QMMMGPOBSA-N 0 0 187.198 1.969 10 30 ADEERN N#C[C@@H]1CCCC[C@H]1N1CCOCC1 37145642 169108887 /nfs/dbraw/zinc/10/88/87/169108887.db2.gz BEBYGFJRDVIWEG-WDEREUQCSA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@@H]1CNc2ccc(F)cc2O1 75883178 169108923 /nfs/dbraw/zinc/10/89/23/169108923.db2.gz SIEYKZUNFPMGSV-SSDOTTSWSA-N 0 0 178.166 1.522 10 30 ADEERN N#C[C@@H]1CNc2ccc(F)cc21 71486929 169108932 /nfs/dbraw/zinc/10/89/32/169108932.db2.gz XMZKZRYYICHPPX-ZCFIWIBFSA-N 0 0 162.167 1.858 10 30 ADEERN N#C[C@@H]1CCCO[C@@H]1C1CC1 17920964 169108936 /nfs/dbraw/zinc/10/89/36/169108936.db2.gz ZDVDMDOHURIWTC-DTWKUNHWSA-N 0 0 151.209 1.715 10 30 ADEERN N#C[C@@H]1CC[C@H](F)C1 238856852 169108945 /nfs/dbraw/zinc/10/89/45/169108945.db2.gz XKAFCEBZLNXPOM-RITPCOANSA-N 0 0 113.135 1.648 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1SCCO 36336085 169108951 /nfs/dbraw/zinc/10/89/51/169108951.db2.gz KGVDAKKHQIOUGM-YUMQZZPRSA-N 0 0 171.265 1.404 10 30 ADEERN N#C[C@@H]1CCCCC[C@H]1n1cncn1 37147364 169108962 /nfs/dbraw/zinc/10/89/62/169108962.db2.gz VOKGQYLRMRYIDX-VHSXEESVSA-N 0 0 190.250 1.923 10 30 ADEERN N#C[C@@H]1CCc2ncccc2C1 75543766 169108985 /nfs/dbraw/zinc/10/89/85/169108985.db2.gz SXOZDOIKDWFFCS-MRVPVSSYSA-N 0 0 158.204 1.710 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NCc1cc[nH]n1 61892045 169109005 /nfs/dbraw/zinc/10/90/05/169109005.db2.gz WMGFJGSQNBKIGT-WPRPVWTQSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@@H]1CCC[C@H]1n1cncn1 37147368 169109011 /nfs/dbraw/zinc/10/90/11/169109011.db2.gz DRSLBPVGDHDJGE-JGVFFNPUSA-N 0 0 162.196 1.143 10 30 ADEERN N#C[C@@H]1CNc2cc(F)ccc2O1 75883184 169109016 /nfs/dbraw/zinc/10/90/16/169109016.db2.gz UUDJWAXZTMVRAL-SSDOTTSWSA-N 0 0 178.166 1.522 10 30 ADEERN N#C[C@@H]1CCCO[C@H]1C1CC1 17920967 169109039 /nfs/dbraw/zinc/10/90/39/169109039.db2.gz ZDVDMDOHURIWTC-IUCAKERBSA-N 0 0 151.209 1.715 10 30 ADEERN N#C[C@H](CCO)c1ccco1 49804552 169109371 /nfs/dbraw/zinc/10/93/71/169109371.db2.gz ATHVJLTVQQGARJ-ZETCQYMHSA-N 0 0 151.165 1.269 10 30 ADEERN N#C[C@@H]1Cc2ccc(F)cc2NC1=O 11983785 169109375 /nfs/dbraw/zinc/10/93/75/169109375.db2.gz VGDDNZMFQMUCHO-ZETCQYMHSA-N 0 0 190.177 1.460 10 30 ADEERN N#CC1C[C@H](c2ccco2)OC1=O 58519035 169109415 /nfs/dbraw/zinc/10/94/15/169109415.db2.gz OOUYBNPLDZIGRK-POYBYMJQSA-N 0 0 177.159 1.407 10 30 ADEERN N#C[C@@]1(Cl)CCCCC1=O 45820061 169109420 /nfs/dbraw/zinc/10/94/20/169109420.db2.gz UVCVJUVBICLUMY-ZETCQYMHSA-N 0 0 157.600 1.631 10 30 ADEERN N#C[C@@H]1Cc2cc(F)ccc2NC1=O 11983799 169109426 /nfs/dbraw/zinc/10/94/26/169109426.db2.gz RAMRTAGNTDGFBU-ZETCQYMHSA-N 0 0 190.177 1.460 10 30 ADEERN N#C[C@@]12CCCC=C1NC(=O)CC2 75566617 169109434 /nfs/dbraw/zinc/10/94/34/169109434.db2.gz PGMRSQGBMAMHBA-JTQLQIEISA-N 0 0 176.219 1.474 10 30 ADEERN N#C[C@@H]1O[C@H]1c1ccccc1 14652033 169109444 /nfs/dbraw/zinc/10/94/44/169109444.db2.gz HYJMHXXAHAHJAH-IUCAKERBSA-N 0 0 145.161 1.650 10 30 ADEERN N#C[C@H](C=O)c1nc2ccccc2[nH]1 4473555 169109478 /nfs/dbraw/zinc/10/94/78/169109478.db2.gz MHONQJRUXSZRJA-SSDOTTSWSA-N 0 0 185.186 1.369 10 30 ADEERN N#C[C@H](C1CC1)N1CCCCC1 41047664 169109489 /nfs/dbraw/zinc/10/94/89/169109489.db2.gz AJIXZNYOWUXPJI-SNVBAGLBSA-N 0 0 164.252 1.774 10 30 ADEERN N#C[C@@H]1O[C@@]12C=CCCC2 39132150 169109503 /nfs/dbraw/zinc/10/95/03/169109503.db2.gz YIBTUTAUSRSVJZ-JGVFFNPUSA-N 0 0 135.166 1.388 10 30 ADEERN N#C[C@@H]1Cc2ccccc2O1 34577391 169109513 /nfs/dbraw/zinc/10/95/13/169109513.db2.gz SHQUPDNGGXRYRU-QMMMGPOBSA-N 0 0 145.161 1.514 10 30 ADEERN N#C[C@@H]1C[C@H]1c1ccco1 41166879 169109534 /nfs/dbraw/zinc/10/95/34/169109534.db2.gz BGHONGZLMMIGIR-NKWVEPMBSA-N 0 0 133.150 1.907 10 30 ADEERN N#C[C@@H]1Cc2cccc(O)c21 39058900 169109550 /nfs/dbraw/zinc/10/95/50/169109550.db2.gz AXMRVLHIEJLUHG-ZETCQYMHSA-N 0 0 145.161 1.555 10 30 ADEERN N#C[C@@]1(CO)O[C@@H]1c1ccccc1 196129276 169109552 /nfs/dbraw/zinc/10/95/52/169109552.db2.gz DVKLWNZRYNVLMU-ZJUUUORDSA-N 0 0 175.187 1.013 10 30 ADEERN N#C[C@H](CCO)c1ccccc1F 49805478 169109557 /nfs/dbraw/zinc/10/95/57/169109557.db2.gz XNIQFJHTLMJMHP-QMMMGPOBSA-N 0 0 179.194 1.815 10 30 ADEERN N#CC1=C(O)c2ccccc2[C@@H](O)C1 62719610 169109580 /nfs/dbraw/zinc/10/95/80/169109580.db2.gz INIVSDNAMYHUPP-XVKPBYJWSA-N 0 0 187.198 1.446 10 30 ADEERN N#C[C@@]1(N2CCCC2)CCSC1 37355600 169109589 /nfs/dbraw/zinc/10/95/89/169109589.db2.gz WTSQISBSDLACFY-VIFPVBQESA-N 0 0 182.292 1.481 10 30 ADEERN N#C[C@H](CCO)c1cccnc1 49804770 169109622 /nfs/dbraw/zinc/10/96/22/169109622.db2.gz UBDVPYFELASBDJ-QMMMGPOBSA-N 0 0 162.192 1.071 10 30 ADEERN N#C[C@@H]1NC[C@@H]2CCCC[C@@H]21 24056845 169109635 /nfs/dbraw/zinc/10/96/35/169109635.db2.gz ZMEKGKIURYUKGF-CIUDSAMLSA-N 0 0 150.225 1.288 10 30 ADEERN N#C[C@H](CCO)c1ccccn1 49804768 169109664 /nfs/dbraw/zinc/10/96/64/169109664.db2.gz DCAUYKLENRWEET-QMMMGPOBSA-N 0 0 162.192 1.071 10 30 ADEERN N#C[C@H](C1CC1)n1cccc1 19058325 169109665 /nfs/dbraw/zinc/10/96/65/169109665.db2.gz OKZSZIFWXGRLKK-SECBINFHSA-N 0 0 146.193 1.963 10 30 ADEERN N#C[C@@]1(NCC2CC2)CCSC1 37946725 169109676 /nfs/dbraw/zinc/10/96/76/169109676.db2.gz VCXYKWVMIIZRNN-VIFPVBQESA-N 0 0 182.292 1.385 10 30 ADEERN N#C[C@@H]1C[C@@H]1c1cccnc1 41167020 169109684 /nfs/dbraw/zinc/10/96/84/169109684.db2.gz PJMWOKIPSHCZBV-DTWKUNHWSA-N 0 0 144.177 1.709 10 30 ADEERN N#C[C@@H]1NC[C@@H]2CC=CC[C@@H]21 24064982 169109691 /nfs/dbraw/zinc/10/96/91/169109691.db2.gz GXMNVAOLMMLIIM-CIUDSAMLSA-N 0 0 148.209 1.064 10 30 ADEERN N#C[C@@H]1CS(=O)(=O)c2ccccc21 70184858 169109738 /nfs/dbraw/zinc/10/97/38/169109738.db2.gz FIXJNEBFCXCMDP-SSDOTTSWSA-N 0 0 193.227 1.081 10 30 ADEERN N#C[C@H](C=O)Cc1ccccc1 38415902 169109757 /nfs/dbraw/zinc/10/97/57/169109757.db2.gz MVRKNCSFLGJDNN-SNVBAGLBSA-N 0 0 159.188 1.568 10 30 ADEERN N#CC1C[C@H](c2ccccn2)OC1=O 58520666 169109796 /nfs/dbraw/zinc/10/97/96/169109796.db2.gz ORVWNQPAQWBMSG-IONNQARKSA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@@]1(NC2CC2)CCSC1 36924874 169109817 /nfs/dbraw/zinc/10/98/17/169109817.db2.gz FFCXALFIKVCNSZ-QMMMGPOBSA-N 0 0 168.265 1.138 10 30 ADEERN N#C[C@H](C=O)CC1CCCC1 39111519 169109829 /nfs/dbraw/zinc/10/98/29/169109829.db2.gz QDLVVWCJCCXWNB-SECBINFHSA-N 0 0 151.209 1.905 10 30 ADEERN N#CC1C[C@@H](c2ccccn2)OC1=O 58520664 169109838 /nfs/dbraw/zinc/10/98/38/169109838.db2.gz ORVWNQPAQWBMSG-CBAPKCEASA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@@]1(NC2CCCC2)CCSC1 37968386 169109844 /nfs/dbraw/zinc/10/98/44/169109844.db2.gz MXFBHZWGDBQWKQ-JTQLQIEISA-N 0 0 196.319 1.918 10 30 ADEERN N#C[C@@H]1Cc2ccccc2C1=O 19877915 169109930 /nfs/dbraw/zinc/10/99/30/169109930.db2.gz FUKLRRTYUZRVBS-QMMMGPOBSA-N 0 0 157.172 1.565 10 30 ADEERN N#C[C@@]1(Cl)CCC=CC1=O 39125472 169109944 /nfs/dbraw/zinc/10/99/44/169109944.db2.gz CGMQAWHMNYGQMW-ZETCQYMHSA-N 0 0 155.584 1.407 10 30 ADEERN N#C[C@@]1(N)CCCc2sccc21 61329589 169109969 /nfs/dbraw/zinc/10/99/69/169109969.db2.gz FABSBIHARQHXQQ-VIFPVBQESA-N 0 0 178.260 1.762 10 30 ADEERN N#C[C@@]1(N)C[C@@H]2CC[C@H]1C2 34513253 169109981 /nfs/dbraw/zinc/10/99/81/169109981.db2.gz FZMWVZHBJDWSKU-CSMHCCOUSA-N 0 0 136.198 1.027 10 30 ADEERN N#C[C@H](CCO)c1ccc(F)cc1 49805480 169110050 /nfs/dbraw/zinc/11/00/50/169110050.db2.gz FHAZRFULAGCKRX-VIFPVBQESA-N 0 0 179.194 1.815 10 30 ADEERN N#C[C@H](CCO)c1cccc(O)c1 49805374 169110071 /nfs/dbraw/zinc/11/00/71/169110071.db2.gz JXXNGWOGQVWKNK-VIFPVBQESA-N 0 0 177.203 1.382 10 30 ADEERN N#C[C@@]1(N)CCSc2ccccc21 22178128 169110101 /nfs/dbraw/zinc/11/01/01/169110101.db2.gz XXUOPCQJYOVVOJ-JTQLQIEISA-N 0 0 190.271 1.860 10 30 ADEERN N#C[C@@]1(N)CCc2ccccc21 22164855 169110116 /nfs/dbraw/zinc/11/01/16/169110116.db2.gz FBOXQAUPZPLJJT-JTQLQIEISA-N 0 0 158.204 1.310 10 30 ADEERN N#CC1=C(O)c2ccccc2[C@H](O)C1 62719607 169110149 /nfs/dbraw/zinc/11/01/49/169110149.db2.gz INIVSDNAMYHUPP-OIBJUYFYSA-N 0 0 187.198 1.446 10 30 ADEERN N#C[C@@]1(c2ccccc2)CO1 104835895 169110167 /nfs/dbraw/zinc/11/01/67/169110167.db2.gz MSCROYMUMTUQKM-VIFPVBQESA-N 0 0 145.161 1.436 10 30 ADEERN N#C[C@@H]1NC[C@@H]2CCCC[C@H]21 146191349 169110175 /nfs/dbraw/zinc/11/01/75/169110175.db2.gz ZMEKGKIURYUKGF-YIZRAAEISA-N 0 0 150.225 1.288 10 30 ADEERN N#C[C@@]1(N)CCOC2(CCCC2)C1 82396375 169110182 /nfs/dbraw/zinc/11/01/82/169110182.db2.gz AQFSBDIGYILWQH-SECBINFHSA-N 0 0 180.251 1.331 10 30 ADEERN N#C[C@@]1(c2ccccc2)CCOC1 87493468 169110206 /nfs/dbraw/zinc/11/02/06/169110206.db2.gz RMHGNTHLEMUGBB-NSHDSACASA-N 0 0 173.215 1.868 10 30 ADEERN N#C[C@@H]1C[C@@H](c2ccncc2)OC1=O 58520677 169110222 /nfs/dbraw/zinc/11/02/22/169110222.db2.gz ZMJORRDNIUPUPZ-IUCAKERBSA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@@H]1C[C@@H]1c1c[nH]cn1 33992094 169110248 /nfs/dbraw/zinc/11/02/48/169110248.db2.gz ZRPSVOSIIGRPIS-WDSKDSINSA-N 0 0 133.154 1.037 10 30 ADEERN N#C[C@@H]1C[C@H](c2cccnc2)OC1=O 58520672 169110280 /nfs/dbraw/zinc/11/02/80/169110280.db2.gz BFBWEAFGIHECQU-DTWKUNHWSA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@@]1(CO)O[C@H]1c1ccccc1 196129285 169110287 /nfs/dbraw/zinc/11/02/87/169110287.db2.gz DVKLWNZRYNVLMU-UWVGGRQHSA-N 0 0 175.187 1.013 10 30 ADEERN N#C[C@@]1(N)CCCc2ccccc21 19482974 169110291 /nfs/dbraw/zinc/11/02/91/169110291.db2.gz AMCFNYZFLXVQKL-NSHDSACASA-N 0 0 172.231 1.700 10 30 ADEERN N#C[C@@H]1C[C@H]2CC[C@@H]1O2 39200878 169110301 /nfs/dbraw/zinc/11/03/01/169110301.db2.gz SOCKWJNQKNADLU-XVMARJQXSA-N 0 0 123.155 1.077 10 30 in-vitro ADEERN N#C[C@@H]1Cc2cc(N)ccc21 34089577 169110313 /nfs/dbraw/zinc/11/03/13/169110313.db2.gz SHYWCOCAYUYLNH-ZETCQYMHSA-N 0 0 144.177 1.432 10 30 ADEERN N#C[C@@]1(N2CCCCC2)CCSC1 37356907 169110316 /nfs/dbraw/zinc/11/03/16/169110316.db2.gz JMJOTNNJZYLGCR-JTQLQIEISA-N 0 0 196.319 1.872 10 30 ADEERN N#C[C@@H]1OCCc2cc(F)ccc21 6335372 169110323 /nfs/dbraw/zinc/11/03/23/169110323.db2.gz DVFKABGHFKAZOH-JTQLQIEISA-N 0 0 177.178 1.963 10 30 ADEERN N#C[C@@]1(N)CCOC2(CCCCC2)C1 82387104 169110332 /nfs/dbraw/zinc/11/03/32/169110332.db2.gz XBQLRGPXBUMKLW-SNVBAGLBSA-N 0 0 194.278 1.721 10 30 ADEERN N#C[C@H](CCO)c1ccc(O)cc1 49805372 169110343 /nfs/dbraw/zinc/11/03/43/169110343.db2.gz VGKWFSKRCVAVRF-VIFPVBQESA-N 0 0 177.203 1.382 10 30 ADEERN N#C[C@@H]1C[C@H](c2ccncc2)OC1=O 58520679 169110365 /nfs/dbraw/zinc/11/03/65/169110365.db2.gz ZMJORRDNIUPUPZ-DTWKUNHWSA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@@H]1C[C@@H](c2ccccc2)OC1=O 58520575 169110370 /nfs/dbraw/zinc/11/03/70/169110370.db2.gz SXSMHFSQPXUURZ-UWVGGRQHSA-N 0 0 187.198 1.814 10 30 ADEERN N#C[C@@H]1C[C@H]1c1cccnc1 41167018 169110381 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/nfs/dbraw/zinc/11/05/77/169110577.db2.gz AOHWMYRCGZJBTH-SSDOTTSWSA-N 0 0 163.151 1.632 10 30 ADEERN N#C[C@H](CCO)c1cccs1 49804882 169110609 /nfs/dbraw/zinc/11/06/09/169110609.db2.gz FKMBNPNJCVSKRA-ZETCQYMHSA-N 0 0 167.233 1.738 10 30 ADEERN N#C[C@@]1(NCC2CC2)CCCSC1 61590447 169110619 /nfs/dbraw/zinc/11/06/19/169110619.db2.gz XKWGJRLTWOZZGG-JTQLQIEISA-N 0 0 196.319 1.775 10 30 ADEERN N#C[C@@H]1O[C@@H]1c1ccccc1 14652027 169110769 /nfs/dbraw/zinc/11/07/69/169110769.db2.gz HYJMHXXAHAHJAH-DTWKUNHWSA-N 0 0 145.161 1.650 10 30 ADEERN N#C[C@H](C=O)c1cc(F)cc(F)c1 49350489 169110781 /nfs/dbraw/zinc/11/07/81/169110781.db2.gz ZULZUSVDSSGEQJ-SSDOTTSWSA-N 0 0 181.141 1.771 10 30 ADEERN N#C[C@@H]1C[C@H]2CCCC[C@@H]2N1 39094999 169110794 /nfs/dbraw/zinc/11/07/94/169110794.db2.gz KBEPDSPHSYTPPZ-VGMNWLOBSA-N 0 0 150.225 1.431 10 30 ADEERN N#C[C@@H]1C[C@@H](c2cccnc2)OC1=O 58520670 169110831 /nfs/dbraw/zinc/11/08/31/169110831.db2.gz BFBWEAFGIHECQU-IUCAKERBSA-N 0 0 188.186 1.209 10 30 ADEERN 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10 30 ADEERN N#C[C@H](CO)Cc1cccc(O)c1 74468194 169111141 /nfs/dbraw/zinc/11/11/41/169111141.db2.gz XIVFDBVRDGCSAS-SECBINFHSA-N 0 0 177.203 1.067 10 30 ADEERN N#C[C@H](COC1CCCC1)NC1CC1 45326515 169111168 /nfs/dbraw/zinc/11/11/68/169111168.db2.gz JSKUVWKNMUHZSP-SNVBAGLBSA-N 0 0 194.278 1.590 10 30 ADEERN N#C[C@H](CO)CCOc1ccccc1 63064195 169111172 /nfs/dbraw/zinc/11/11/72/169111172.db2.gz IFAQFQIISSNYIQ-SNVBAGLBSA-N 0 0 191.230 1.588 10 30 ADEERN N#C[C@H](CO)Cc1ccc(F)cc1F 63064159 169111186 /nfs/dbraw/zinc/11/11/86/169111186.db2.gz VJFDINMQSXZPNK-SSDOTTSWSA-N 0 0 197.184 1.639 10 30 ADEERN N#C[C@H](CO)Cc1ccc(F)c(F)c1 74468150 169111201 /nfs/dbraw/zinc/11/12/01/169111201.db2.gz IMRUQKHTXCWWBZ-MRVPVSSYSA-N 0 0 197.184 1.639 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NCc1cc[nH]n1 61892043 169111267 /nfs/dbraw/zinc/11/12/67/169111267.db2.gz WMGFJGSQNBKIGT-SCZZXKLOSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@H]1C=C(OC2CC2)C=N[C@@H]1F 95734880 169111289 /nfs/dbraw/zinc/11/12/89/169111289.db2.gz 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/nfs/dbraw/zinc/11/15/58/169111558.db2.gz SOOITTNXGRJAHA-WCBMZHEXSA-N 0 0 190.246 1.515 10 30 ADEERN N#C[C@H]1CCC/C1=N/O 102416880 169111561 /nfs/dbraw/zinc/11/15/61/169111561.db2.gz UONNWVSPGODRMO-JVMJCINISA-N 0 0 124.143 1.140 10 30 ADEERN N#C[C@H]1CCCCC[C@@H]1n1cncn1 37147363 169111567 /nfs/dbraw/zinc/11/15/67/169111567.db2.gz VOKGQYLRMRYIDX-ZJUUUORDSA-N 0 0 190.250 1.923 10 30 ADEERN N#C[C@H]1CCc2ncccc21 24321420 169111665 /nfs/dbraw/zinc/11/16/65/169111665.db2.gz BKUBLFXQDZDHGN-SSDOTTSWSA-N 0 0 144.177 1.635 10 30 ADEERN N#C[C@H]1CCC[C@H]1Sc1nc[nH]n1 37154428 169111700 /nfs/dbraw/zinc/11/17/00/169111700.db2.gz FRVBULUQDJYJLP-RNFRBKRXSA-N 0 0 194.263 1.589 10 30 ADEERN N#C[C@H]1CCCN1C(=O)c1ccco1 58521152 169111724 /nfs/dbraw/zinc/11/17/24/169111724.db2.gz SWEUUIJYQSWMBE-MRVPVSSYSA-N 0 0 190.202 1.408 10 30 ADEERN N#C[C@H]1CCCC[C@H]1SCCO 36336113 169111732 /nfs/dbraw/zinc/11/17/32/169111732.db2.gz XVKLSNOTOGSKEZ-RKDXNWHRSA-N 0 0 185.292 1.794 10 30 ADEERN N#C[C@H]1C=CCCC1 5133546 169111738 /nfs/dbraw/zinc/11/17/38/169111738.db2.gz SHQBSKNMMFNYGZ-ZETCQYMHSA-N 0 0 107.156 1.866 10 30 ADEERN N#C[C@H]1CCC(=O)N1Cc1ccco1 11727410 169111750 /nfs/dbraw/zinc/11/17/50/169111750.db2.gz FEPDGTAZBXQJII-MRVPVSSYSA-N 0 0 190.202 1.294 10 30 ADEERN N#C[C@H]1CCC[C@H]1NC(=O)CC1CC1 61888311 169111804 /nfs/dbraw/zinc/11/18/04/169111804.db2.gz AOWBAPDWZFAUOH-NXEZZACHSA-N 0 0 192.262 1.595 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NCc1ncc[nH]1 61892818 169111831 /nfs/dbraw/zinc/11/18/31/169111831.db2.gz RGTAYKODUGUGKI-BDAKNGLRSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@H]1CCc2ccccc2N1 116907785 169111840 /nfs/dbraw/zinc/11/18/40/169111840.db2.gz JWLBRKHNCJMHSK-SECBINFHSA-N 0 0 158.204 1.937 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NCc1c[nH]cn1 61892643 169111864 /nfs/dbraw/zinc/11/18/64/169111864.db2.gz GFZBQSCGNGJFCQ-SCZZXKLOSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@H]1CCCN1C(=O)C(F)(F)F 32147676 169111876 /nfs/dbraw/zinc/11/18/76/169111876.db2.gz UAIMQUFKCWDSSH-RXMQYKEDSA-N 0 0 192.140 1.063 10 30 ADEERN N#C[C@H]1CC(=O)c2ccccc21 58517746 169111929 /nfs/dbraw/zinc/11/19/29/169111929.db2.gz VIMGDWOFHJPFCR-SSDOTTSWSA-N 0 0 157.172 1.880 10 30 ADEERN N#C[C@H]1CCCC[C@H]1C=O 75525532 169111948 /nfs/dbraw/zinc/11/19/48/169111948.db2.gz FGNRQOHLHIHYET-SFYZADRCSA-N 0 0 137.182 1.515 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NCc1ccc[nH]1 61892587 169111980 /nfs/dbraw/zinc/11/19/80/169111980.db2.gz FSGFXNQHXQSREU-KOLCDFICSA-N 0 0 189.262 1.797 10 30 ADEERN N#C[C@H]1CCC[C@@H]1Sc1nc[nH]n1 37154430 169112003 /nfs/dbraw/zinc/11/20/03/169112003.db2.gz FRVBULUQDJYJLP-RQJHMYQMSA-N 0 0 194.263 1.589 10 30 ADEERN N#C[C@H]1CCCC[C@@H]1N1CCOCC1 37145643 169112005 /nfs/dbraw/zinc/11/20/05/169112005.db2.gz BEBYGFJRDVIWEG-MNOVXSKESA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@H]1CC[C@H](F)C1 238856853 169112029 /nfs/dbraw/zinc/11/20/29/169112029.db2.gz XKAFCEBZLNXPOM-WDSKDSINSA-N 0 0 113.135 1.648 10 30 ADEERN N#C[C@H]1CCC[C@H]1n1cccn1 37147330 169112030 /nfs/dbraw/zinc/11/20/30/169112030.db2.gz MHSBSRAQFPBJTJ-RKDXNWHRSA-N 0 0 161.208 1.748 10 30 ADEERN N#C[C@H]1CC(=O)N(C2CCCC2)C1 11893864 169112040 /nfs/dbraw/zinc/11/20/40/169112040.db2.gz BXAZXFPQBNPRIP-MRVPVSSYSA-N 0 0 178.235 1.301 10 30 ADEERN N#C[C@H]1CC[C@@H](F)C1 238856850 169112052 /nfs/dbraw/zinc/11/20/52/169112052.db2.gz XKAFCEBZLNXPOM-NTSWFWBYSA-N 0 0 113.135 1.648 10 30 ADEERN N#C[C@H]1CCCn2cccc21 38948811 169112056 /nfs/dbraw/zinc/11/20/56/169112056.db2.gz JYFXBCXXOGXFDY-MRVPVSSYSA-N 0 0 146.193 1.889 10 30 ADEERN N#C[C@H]1CC(=O)N(C2CCCCC2)C1 11893870 169112063 /nfs/dbraw/zinc/11/20/63/169112063.db2.gz USPLSKQICBFKBF-SECBINFHSA-N 0 0 192.262 1.691 10 30 ADEERN N#C[C@H]1CCc2cccnc2C1 75543771 169112103 /nfs/dbraw/zinc/11/21/03/169112103.db2.gz CXSACLFUNRYDDM-QMMMGPOBSA-N 0 0 158.204 1.710 10 30 ADEERN N#C[C@H]1CCC2=C1C(=O)CCC2 75544967 169112105 /nfs/dbraw/zinc/11/21/05/169112105.db2.gz JIMPTNUBSDZPBO-MRVPVSSYSA-N 0 0 161.204 1.970 10 30 ADEERN N#C[C@H]1CCC[C@H]1n1ccnc1 37147402 169112109 /nfs/dbraw/zinc/11/21/09/169112109.db2.gz QVLMPEQHZFMJJX-RKDXNWHRSA-N 0 0 161.208 1.748 10 30 ADEERN N#C[C@H]1CCCC[C@@H]1n1cncn1 37147339 169112122 /nfs/dbraw/zinc/11/21/22/169112122.db2.gz TWKJJUJZVPNGFH-BDAKNGLRSA-N 0 0 176.223 1.533 10 30 ADEERN N#C[C@H]1CC(=O)N(Cc2ccco2)C1 11893900 169112126 /nfs/dbraw/zinc/11/21/26/169112126.db2.gz CBFWJGULLFFSAZ-MRVPVSSYSA-N 0 0 190.202 1.152 10 30 ADEERN N#C[C@H]1CCCC[C@H]1n1cncn1 37147338 169112152 /nfs/dbraw/zinc/11/21/52/169112152.db2.gz TWKJJUJZVPNGFH-RKDXNWHRSA-N 0 0 176.223 1.533 10 30 ADEERN N#C[C@H]1CCC[C@H]1N1CCSCC1 37146692 169112153 /nfs/dbraw/zinc/11/21/53/169112153.db2.gz ULZBDBIRKWDQLH-NXEZZACHSA-N 0 0 196.319 1.727 10 30 ADEERN N#C[C@H]1CCO[C@@H]1C1CC1 38292377 169112167 /nfs/dbraw/zinc/11/21/67/169112167.db2.gz KVFSHZVSZMEGNL-HTQZYQBOSA-N 0 0 137.182 1.325 10 30 ADEERN N#C[C@H]1C=C(OC2CC2)C=N[C@H]1F 95734876 169112187 /nfs/dbraw/zinc/11/21/87/169112187.db2.gz DBGNLNAPWOLQBU-HZGVNTEJSA-N 0 0 180.182 1.569 10 30 ADEERN N#C[C@H]1CCOc2ccccc2O1 82662054 169112188 /nfs/dbraw/zinc/11/21/88/169112188.db2.gz IKKXDLBVZHUBHY-MRVPVSSYSA-N 0 0 175.187 1.740 10 30 ADEERN N#C[C@H]1CCCC[C@@H]1C=O 75525537 169112216 /nfs/dbraw/zinc/11/22/16/169112216.db2.gz FGNRQOHLHIHYET-HTQZYQBOSA-N 0 0 137.182 1.515 10 30 ADEERN N#C[C@H]1CC2=C(CCCC2=O)O1 90568441 169112238 /nfs/dbraw/zinc/11/22/38/169112238.db2.gz XXQDSBUOYCASHZ-ZCFIWIBFSA-N 0 0 163.176 1.306 10 30 ADEERN N#C[C@H]1CCC[C@H]1NCc1ncc[nH]1 61892817 169112240 /nfs/dbraw/zinc/11/22/40/169112240.db2.gz RGTAYKODUGUGKI-RKDXNWHRSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@H]1CCCC[C@H]1N1CCOCC1 37145644 169112244 /nfs/dbraw/zinc/11/22/44/169112244.db2.gz BEBYGFJRDVIWEG-GHMZBOCLSA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@H]1CCc2ncccc2C1 75543764 169112254 /nfs/dbraw/zinc/11/22/54/169112254.db2.gz SXOZDOIKDWFFCS-QMMMGPOBSA-N 0 0 158.204 1.710 10 30 ADEERN N#C[C@H]1CCC[C@H]1N1CCOCC1 37145637 169112259 /nfs/dbraw/zinc/11/22/59/169112259.db2.gz OKYAXSONDPFQIL-NXEZZACHSA-N 0 0 180.251 1.011 10 30 ADEERN N#C[C@H]1CCC[C@H]1SCCO 36336082 169112263 /nfs/dbraw/zinc/11/22/63/169112263.db2.gz KGVDAKKHQIOUGM-HTQZYQBOSA-N 0 0 171.265 1.404 10 30 ADEERN N#C[C@H]1CCc2cc3c(cc21)OCO3 41203735 169112277 /nfs/dbraw/zinc/11/22/77/169112277.db2.gz YIRUSVNUJXIHKF-MRVPVSSYSA-N 0 0 187.198 1.969 10 30 ADEERN N#C[C@H]1CCCC2=C1C(=O)CO2 75545650 169112290 /nfs/dbraw/zinc/11/22/90/169112290.db2.gz HKRHTSAWTQLJEC-ZCFIWIBFSA-N 0 0 163.176 1.163 10 30 ADEERN N#C[C@H]1CCC[C@H]1NCc1cc[nH]n1 61892042 169112313 /nfs/dbraw/zinc/11/23/13/169112313.db2.gz WMGFJGSQNBKIGT-PSASIEDQSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@H]1CCC[C@H]1n1cncn1 37147366 169112327 /nfs/dbraw/zinc/11/23/27/169112327.db2.gz DRSLBPVGDHDJGE-HTQZYQBOSA-N 0 0 162.196 1.143 10 30 ADEERN N#C[C@H]1CCC[C@@H]1n1ccnc1 37147403 169112356 /nfs/dbraw/zinc/11/23/56/169112356.db2.gz QVLMPEQHZFMJJX-BDAKNGLRSA-N 0 0 161.208 1.748 10 30 ADEERN N#C[C@H]1CC[C@@H]2CCCN21 24260296 169112379 /nfs/dbraw/zinc/11/23/79/169112379.db2.gz OQQXGTYNRYVUKQ-JGVFFNPUSA-N 0 0 136.198 1.137 10 30 ADEERN N#C[C@H]1CCC(=O)N1C1CCCCC1 75580952 169112384 /nfs/dbraw/zinc/11/23/84/169112384.db2.gz BLNOIINZLPRTKU-SNVBAGLBSA-N 0 0 192.262 1.834 10 30 ADEERN N#C[C@H]1CC=C[C@H]2CCCCN12 219250116 169112398 /nfs/dbraw/zinc/11/23/98/169112398.db2.gz GLMIFPCOXGYSQA-NXEZZACHSA-N 0 0 162.236 1.693 10 30 ADEERN N#C[C@H]1CCCC[C@@H]1SCCO 36336112 169112464 /nfs/dbraw/zinc/11/24/64/169112464.db2.gz XVKLSNOTOGSKEZ-BDAKNGLRSA-N 0 0 185.292 1.794 10 30 ADEERN N#C[C@H]1CCCCC[C@H]1n1cncn1 37147362 169112476 /nfs/dbraw/zinc/11/24/76/169112476.db2.gz VOKGQYLRMRYIDX-NXEZZACHSA-N 0 0 190.250 1.923 10 30 ADEERN N#C[C@H]1CCC[C@@H]1n1cccn1 37147331 169112506 /nfs/dbraw/zinc/11/25/06/169112506.db2.gz MHSBSRAQFPBJTJ-BDAKNGLRSA-N 0 0 161.208 1.748 10 30 ADEERN N#C[C@H]1CC=C[C@@H]2CCCCN21 219250048 169112519 /nfs/dbraw/zinc/11/25/19/169112519.db2.gz GLMIFPCOXGYSQA-VHSXEESVSA-N 0 0 162.236 1.693 10 30 ADEERN N#C[C@H]1CC(=O)Nc2ccccc21 19779149 169112535 /nfs/dbraw/zinc/11/25/35/169112535.db2.gz ZXJBHICWOCZQAP-SSDOTTSWSA-N 0 0 172.187 1.636 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NC(=O)CC1CC1 61888313 169112605 /nfs/dbraw/zinc/11/26/05/169112605.db2.gz AOWBAPDWZFAUOH-ZJUUUORDSA-N 0 0 192.262 1.595 10 30 ADEERN N#C[C@H]1CCC[C@@H]1n1cncn1 37147367 169112610 /nfs/dbraw/zinc/11/26/10/169112610.db2.gz DRSLBPVGDHDJGE-SFYZADRCSA-N 0 0 162.196 1.143 10 30 ADEERN N#C[C@H]1CCC[C@@H]1N1CCSCC1 37146694 169112639 /nfs/dbraw/zinc/11/26/39/169112639.db2.gz ULZBDBIRKWDQLH-ZJUUUORDSA-N 0 0 196.319 1.727 10 30 ADEERN N#C[C@H]1CCC[C@H]1NCc1c[nH]cn1 61892642 169112667 /nfs/dbraw/zinc/11/26/67/169112667.db2.gz GFZBQSCGNGJFCQ-PSASIEDQSA-N 0 0 190.250 1.192 10 30 ADEERN N#C[C@]1(Cl)C[C@@H]2CCC(=O)C=C2O1 104845102 169112807 /nfs/dbraw/zinc/11/28/07/169112807.db2.gz IUZNXBXWTOJRIB-RCOVLWMOSA-N 0 0 197.621 1.728 10 30 ADEERN N#C[C@H]1Cc2cc(F)ccc2NC1=O 11983794 169112827 /nfs/dbraw/zinc/11/28/27/169112827.db2.gz RAMRTAGNTDGFBU-SSDOTTSWSA-N 0 0 190.177 1.460 10 30 ADEERN N#C[C@H]1Cc2cc(O)ccc21 38879956 169112857 /nfs/dbraw/zinc/11/28/57/169112857.db2.gz RERGCZPHSRRDGN-SSDOTTSWSA-N 0 0 145.161 1.555 10 30 ADEERN N#C[C@]1(N)CCSC2(CC2)C1 82401820 169112859 /nfs/dbraw/zinc/11/28/59/169112859.db2.gz GWDPSUNLHSXUOR-ZETCQYMHSA-N 0 0 168.265 1.267 10 30 ADEERN N#C[C@H]1Cc2ccc(N)cc21 34247096 169112863 /nfs/dbraw/zinc/11/28/63/169112863.db2.gz MBCAQKCDHFRESF-SSDOTTSWSA-N 0 0 144.177 1.432 10 30 ADEERN N#C[C@]1(N)CCCc2sccc21 61329586 169112876 /nfs/dbraw/zinc/11/28/76/169112876.db2.gz FABSBIHARQHXQQ-SECBINFHSA-N 0 0 178.260 1.762 10 30 ADEERN N#CC1C[C@H](c2ccccn2)OC1=O 58520662 169112880 /nfs/dbraw/zinc/11/28/80/169112880.db2.gz ORVWNQPAQWBMSG-VXNVDRBHSA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@H]1CCn2cccc21 24334532 169112892 /nfs/dbraw/zinc/11/28/92/169112892.db2.gz SOIQWDFKKASZNC-SSDOTTSWSA-N 0 0 132.166 1.499 10 30 ADEERN N#C[C@H]1O[C@@H]1c1ccccc1 14652030 169112893 /nfs/dbraw/zinc/11/28/93/169112893.db2.gz HYJMHXXAHAHJAH-RKDXNWHRSA-N 0 0 145.161 1.650 10 30 ADEERN N#C[C@]1(Cl)SC=CC1=O 39125655 169112921 /nfs/dbraw/zinc/11/29/21/169112921.db2.gz AAAFKORKQMVNPB-YFKPBYRVSA-N 0 0 159.597 1.275 10 30 ADEERN N#C[C@H]1C[C@@H](c2ccncc2)OC1=O 58520674 169112933 /nfs/dbraw/zinc/11/29/33/169112933.db2.gz ZMJORRDNIUPUPZ-BDAKNGLRSA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@H]1Cc2cccc(F)c2NC1=O 11983780 169112936 /nfs/dbraw/zinc/11/29/36/169112936.db2.gz XHDXBIXHCWCGLI-SSDOTTSWSA-N 0 0 190.177 1.460 10 30 ADEERN N#C[C@H]1C[C@H]1c1cccnc1 41167015 169112941 /nfs/dbraw/zinc/11/29/41/169112941.db2.gz PJMWOKIPSHCZBV-BDAKNGLRSA-N 0 0 144.177 1.709 10 30 ADEERN N#C[C@H]1C[C@@H](c2ccccc2)OC1=O 58520570 169112946 /nfs/dbraw/zinc/11/29/46/169112946.db2.gz SXSMHFSQPXUURZ-ZJUUUORDSA-N 0 0 187.198 1.814 10 30 ADEERN N#C[C@]1(NC2CC2)CCSC1 36924875 169112963 /nfs/dbraw/zinc/11/29/63/169112963.db2.gz FFCXALFIKVCNSZ-MRVPVSSYSA-N 0 0 168.265 1.138 10 30 ADEERN N#C[C@]1(NCC2CC2)CCCSC1 61590448 169112995 /nfs/dbraw/zinc/11/29/95/169112995.db2.gz XKWGJRLTWOZZGG-SNVBAGLBSA-N 0 0 196.319 1.775 10 30 ADEERN N#C[C@]1(N2CCCC2)CCSC1 37355601 169113001 /nfs/dbraw/zinc/11/30/01/169113001.db2.gz WTSQISBSDLACFY-SECBINFHSA-N 0 0 182.292 1.481 10 30 ADEERN N#C[C@H]1Cc2ccc(F)cc2NC1=O 11983790 169113011 /nfs/dbraw/zinc/11/30/11/169113011.db2.gz VGDDNZMFQMUCHO-SSDOTTSWSA-N 0 0 190.177 1.460 10 30 ADEERN N#C[C@H]1C[C@@H](c2cccnc2)OC1=O 58520667 169113017 /nfs/dbraw/zinc/11/30/17/169113017.db2.gz BFBWEAFGIHECQU-BDAKNGLRSA-N 0 0 188.186 1.209 10 30 ADEERN N#CC1C[C@H](c2cccs2)OC1=O 57488808 169113025 /nfs/dbraw/zinc/11/30/25/169113025.db2.gz NTAIZLBCVXCUKE-RNFRBKRXSA-N 0 0 193.227 1.876 10 30 ADEERN N#CC1C[C@H](c2ccco2)OC1=O 58519031 169113039 /nfs/dbraw/zinc/11/30/39/169113039.db2.gz OOUYBNPLDZIGRK-HTRCEHHLSA-N 0 0 177.159 1.407 10 30 ADEERN N#C[C@H]1CNc2ccc(F)cc2O1 75883180 169113051 /nfs/dbraw/zinc/11/30/51/169113051.db2.gz SIEYKZUNFPMGSV-ZETCQYMHSA-N 0 0 178.166 1.522 10 30 ADEERN N#Cc1[nH]c2ccccc2c1C=O 82401141 169113059 /nfs/dbraw/zinc/11/30/59/169113059.db2.gz UZFBCZUNBXLHBH-UHFFFAOYSA-N 0 0 170.171 1.852 10 30 ADEERN N#C[C@H]1NC[C@@H]2CCCC[C@H]12 24056847 169113085 /nfs/dbraw/zinc/11/30/85/169113085.db2.gz ZMEKGKIURYUKGF-XHNCKOQMSA-N 0 0 150.225 1.288 10 30 ADEERN N#C[C@H]1CNc2ccccc21 24322601 169113146 /nfs/dbraw/zinc/11/31/46/169113146.db2.gz WPBMNRIXWUOEFP-ZETCQYMHSA-N 0 0 144.177 1.719 10 30 ADEERN N#C[C@]1(CO)O[C@@H]1c1ccccc1 196129291 169113148 /nfs/dbraw/zinc/11/31/48/169113148.db2.gz DVKLWNZRYNVLMU-NXEZZACHSA-N 0 0 175.187 1.013 10 30 ADEERN N#C[C@]1(c2ccccc2)CCOC1 87493469 169113163 /nfs/dbraw/zinc/11/31/63/169113163.db2.gz RMHGNTHLEMUGBB-LLVKDONJSA-N 0 0 173.215 1.868 10 30 ADEERN N#C[C@H]1O[C@H]1c1ccccc1 14652036 169113169 /nfs/dbraw/zinc/11/31/69/169113169.db2.gz HYJMHXXAHAHJAH-BDAKNGLRSA-N 0 0 145.161 1.650 10 30 ADEERN N#C[C@]1(N)CCSC2(CCC2)C1 82394989 169113171 /nfs/dbraw/zinc/11/31/71/169113171.db2.gz IJHKDJBZVCKKEC-QMMMGPOBSA-N 0 0 182.292 1.657 10 30 ADEERN N#C[C@]1(CO)O[C@H]1c1ccccc1 196129299 169113258 /nfs/dbraw/zinc/11/32/58/169113258.db2.gz DVKLWNZRYNVLMU-VHSXEESVSA-N 0 0 175.187 1.013 10 30 ADEERN N#C[C@H]1CNc2cc(F)ccc21 71486996 169113259 /nfs/dbraw/zinc/11/32/59/169113259.db2.gz ZHLWRHDOMWPBGR-LURJTMIESA-N 0 0 162.167 1.858 10 30 ADEERN N#C[C@H]1Cc2cc(N)ccc21 34089576 169113265 /nfs/dbraw/zinc/11/32/65/169113265.db2.gz SHYWCOCAYUYLNH-SSDOTTSWSA-N 0 0 144.177 1.432 10 30 ADEERN N#C[C@H]1O[C@]12C=CCCC2 39132154 169113276 /nfs/dbraw/zinc/11/32/76/169113276.db2.gz YIBTUTAUSRSVJZ-SFYZADRCSA-N 0 0 135.166 1.388 10 30 ADEERN N#CC1C[C@@H](c2cccs2)OC1=O 57488805 169113279 /nfs/dbraw/zinc/11/32/79/169113279.db2.gz NTAIZLBCVXCUKE-RQJHMYQMSA-N 0 0 193.227 1.876 10 30 ADEERN N#C[C@H]1C[C@@H]1c1cccnc1 41167017 169113284 /nfs/dbraw/zinc/11/32/84/169113284.db2.gz PJMWOKIPSHCZBV-RKDXNWHRSA-N 0 0 144.177 1.709 10 30 ADEERN N#C[C@H]1NC[C@@H]2CC=CC[C@H]12 24064984 169113302 /nfs/dbraw/zinc/11/33/02/169113302.db2.gz GXMNVAOLMMLIIM-XHNCKOQMSA-N 0 0 148.209 1.064 10 30 ADEERN N#C[C@H]1CNc2c(F)cccc21 71486973 169113321 /nfs/dbraw/zinc/11/33/21/169113321.db2.gz KJYUYIHBLYJYMY-LURJTMIESA-N 0 0 162.167 1.858 10 30 ADEERN N#C[C@H]1CS(=O)(=O)c2ccccc21 70184859 169113326 /nfs/dbraw/zinc/11/33/26/169113326.db2.gz FIXJNEBFCXCMDP-ZETCQYMHSA-N 0 0 193.227 1.081 10 30 ADEERN N#C[C@H]1Cc2c(F)cccc21 39088292 169113351 /nfs/dbraw/zinc/11/33/51/169113351.db2.gz OOQYOWUTAQXPHI-ZCFIWIBFSA-N 0 0 147.152 1.989 10 30 ADEERN N#C[C@]1(c2ccccc2)CO1 104835899 169113361 /nfs/dbraw/zinc/11/33/61/169113361.db2.gz MSCROYMUMTUQKM-SECBINFHSA-N 0 0 145.161 1.436 10 30 ADEERN N#C[C@H]1OCCc2cc(F)ccc21 2535404 169113368 /nfs/dbraw/zinc/11/33/68/169113368.db2.gz DVFKABGHFKAZOH-SNVBAGLBSA-N 0 0 177.178 1.963 10 30 ADEERN N#C[C@H]1Cc2ccccc2C1=O 19877914 169113381 /nfs/dbraw/zinc/11/33/81/169113381.db2.gz FUKLRRTYUZRVBS-MRVPVSSYSA-N 0 0 157.172 1.565 10 30 ADEERN N#C[C@H]1Cc2ccccc2O1 34577390 169113394 /nfs/dbraw/zinc/11/33/94/169113394.db2.gz SHQUPDNGGXRYRU-MRVPVSSYSA-N 0 0 145.161 1.514 10 30 ADEERN N#C[C@H]1C[C@@H]1c1c[nH]cn1 3017 169113444 /nfs/dbraw/zinc/11/34/44/169113444.db2.gz ZRPSVOSIIGRPIS-RITPCOANSA-N 0 0 133.154 1.037 10 30 ADEERN N#C[C@H]1C[C@H](c2ccccc2)OC1=O 58520572 169113467 /nfs/dbraw/zinc/11/34/67/169113467.db2.gz SXSMHFSQPXUURZ-NXEZZACHSA-N 0 0 187.198 1.814 10 30 ADEERN N#C[C@]1(Cl)CCC=CC1=O 39125473 169113512 /nfs/dbraw/zinc/11/35/12/169113512.db2.gz CGMQAWHMNYGQMW-SSDOTTSWSA-N 0 0 155.584 1.407 10 30 ADEERN N#C[C@H]1CNc2cc(F)cc(F)c2O1 75883193 169113514 /nfs/dbraw/zinc/11/35/14/169113514.db2.gz RMBVLMXEZKRZMA-LURJTMIESA-N 0 0 196.156 1.661 10 30 ADEERN N#Cc1[nH]ccc1Cl 104618348 169113523 /nfs/dbraw/zinc/11/35/23/169113523.db2.gz RUOXHINPFCSRIT-UHFFFAOYSA-N 0 0 126.546 1.540 10 30 ADEERN N#C[C@]1(NCC2CC2)CCSC1 37946726 169113540 /nfs/dbraw/zinc/11/35/40/169113540.db2.gz VCXYKWVMIIZRNN-SECBINFHSA-N 0 0 182.292 1.385 10 30 ADEERN N#C[C@]1(Cl)C[C@H]2CCC(=O)C=C2O1 104845105 169113545 /nfs/dbraw/zinc/11/35/45/169113545.db2.gz IUZNXBXWTOJRIB-MUWHJKNJSA-N 0 0 197.621 1.728 10 30 ADEERN N#C[C@H]1CNc2cc(F)ccc2O1 75883182 169113579 /nfs/dbraw/zinc/11/35/79/169113579.db2.gz UUDJWAXZTMVRAL-ZETCQYMHSA-N 0 0 178.166 1.522 10 30 ADEERN N#C[C@]12CCCC=C1NC(=O)CC2 75566618 169113592 /nfs/dbraw/zinc/11/35/92/169113592.db2.gz PGMRSQGBMAMHBA-SNVBAGLBSA-N 0 0 176.219 1.474 10 30 ADEERN N#C[C@H]1C[C@H]1c1c[nH]cn1 33992093 169113622 /nfs/dbraw/zinc/11/36/22/169113622.db2.gz ZRPSVOSIIGRPIS-PHDIDXHHSA-N 0 0 133.154 1.037 10 30 ADEERN N#C[C@H]1C[C@H]1c1ccco1 41166875 169113629 /nfs/dbraw/zinc/11/36/29/169113629.db2.gz BGHONGZLMMIGIR-RNFRBKRXSA-N 0 0 133.150 1.907 10 30 ADEERN N#C[C@H]1C[C@H](c2ccncc2)OC1=O 58520675 169113630 /nfs/dbraw/zinc/11/36/30/169113630.db2.gz ZMJORRDNIUPUPZ-RKDXNWHRSA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@H]1CNc2ccc(F)c(F)c2O1 75883186 169113637 /nfs/dbraw/zinc/11/36/37/169113637.db2.gz LACXVJPSBFPBST-YFKPBYRVSA-N 0 0 196.156 1.661 10 30 ADEERN N#C[C@H]1Cc2ccc(O)cc21 39058915 169113639 /nfs/dbraw/zinc/11/36/39/169113639.db2.gz IUSMYJIUZKNWLE-SSDOTTSWSA-N 0 0 145.161 1.555 10 30 ADEERN N#C[C@H]1C[C@@H]1c1ccco1 41166877 169113652 /nfs/dbraw/zinc/11/36/52/169113652.db2.gz BGHONGZLMMIGIR-RQJHMYQMSA-N 0 0 133.150 1.907 10 30 ADEERN N#C[C@]1(N2CCCCC2)CCSC1 37356910 169113657 /nfs/dbraw/zinc/11/36/57/169113657.db2.gz JMJOTNNJZYLGCR-SNVBAGLBSA-N 0 0 196.319 1.872 10 30 ADEERN N#C[C@]1(Cl)CCCCC1=O 45820063 169113674 /nfs/dbraw/zinc/11/36/74/169113674.db2.gz UVCVJUVBICLUMY-SSDOTTSWSA-N 0 0 157.600 1.631 10 30 ADEERN N#C[C@]1(N)CCOC2(CCCC2)C1 82396374 169113675 /nfs/dbraw/zinc/11/36/75/169113675.db2.gz AQFSBDIGYILWQH-VIFPVBQESA-N 0 0 180.251 1.331 10 30 ADEERN N#C[C@]1(N)CCSc2ccccc21 22178125 169113678 /nfs/dbraw/zinc/11/36/78/169113678.db2.gz XXUOPCQJYOVVOJ-SNVBAGLBSA-N 0 0 190.271 1.860 10 30 ADEERN N#C[C@H]1C[C@H](c2cccnc2)OC1=O 58520668 169113712 /nfs/dbraw/zinc/11/37/12/169113712.db2.gz BFBWEAFGIHECQU-RKDXNWHRSA-N 0 0 188.186 1.209 10 30 ADEERN N#C[C@]1(N)CCCc2ccccc21 19482972 169113716 /nfs/dbraw/zinc/11/37/16/169113716.db2.gz AMCFNYZFLXVQKL-LLVKDONJSA-N 0 0 172.231 1.700 10 30 ADEERN N#C[C@]1(N)CCOC2(CCCCC2)C1 82387103 169113727 /nfs/dbraw/zinc/11/37/27/169113727.db2.gz XBQLRGPXBUMKLW-JTQLQIEISA-N 0 0 194.278 1.721 10 30 ADEERN N#C[C@]1(NC2CCCC2)CCSC1 37968387 169113744 /nfs/dbraw/zinc/11/37/44/169113744.db2.gz MXFBHZWGDBQWKQ-SNVBAGLBSA-N 0 0 196.319 1.918 10 30 ADEERN N#C[C@]1(NC2CC2)CCCSC1 61590336 169113801 /nfs/dbraw/zinc/11/38/01/169113801.db2.gz WGSMFXBZSWAYEU-SECBINFHSA-N 0 0 182.292 1.528 10 30 ADEERN N#C[C@H]1CN1C(=O)NC1CCCCC1 27557712 169113805 /nfs/dbraw/zinc/11/38/05/169113805.db2.gz VHVMSAFANIWRDD-LLTODGECSA-N 0 0 193.250 1.236 10 30 ADEERN N#CC1=C(O)c2ccccc2[C@@H](O)C1 62719604 169113851 /nfs/dbraw/zinc/11/38/51/169113851.db2.gz INIVSDNAMYHUPP-XCBNKYQSSA-N 0 0 187.198 1.446 10 30 ADEERN N#C[C@]1(N)CCc2ccccc21 22164851 169113860 /nfs/dbraw/zinc/11/38/60/169113860.db2.gz FBOXQAUPZPLJJT-SNVBAGLBSA-N 0 0 158.204 1.310 10 30 ADEERN N#CC1C[C@@H](c2ccco2)OC1=O 58519030 169113870 /nfs/dbraw/zinc/11/38/70/169113870.db2.gz OOUYBNPLDZIGRK-SVRRBLITSA-N 0 0 177.159 1.407 10 30 ADEERN N#C[C@H]1CNc2ccc(F)cc21 71486930 169113874 /nfs/dbraw/zinc/11/38/74/169113874.db2.gz XMZKZRYYICHPPX-LURJTMIESA-N 0 0 162.167 1.858 10 30 ADEERN N#C[C@H]1Cc2cccc(O)c21 39058901 169113879 /nfs/dbraw/zinc/11/38/79/169113879.db2.gz AXMRVLHIEJLUHG-SSDOTTSWSA-N 0 0 145.161 1.555 10 30 ADEERN N#C[C@H]1O[C@@]12C=CCCC2 39132152 169113891 /nfs/dbraw/zinc/11/38/91/169113891.db2.gz YIBTUTAUSRSVJZ-HTQZYQBOSA-N 0 0 135.166 1.388 10 30 ADEERN N#CC1C[C@@H](c2ccccn2)OC1=O 58520661 169113899 /nfs/dbraw/zinc/11/38/99/169113899.db2.gz ORVWNQPAQWBMSG-APPZFPTMSA-N 0 0 188.186 1.209 10 30 ADEERN N#Cc1n[nH]c2c1CSC2 39136883 169114044 /nfs/dbraw/zinc/11/40/44/169114044.db2.gz YERKYJDDTDAQDO-UHFFFAOYSA-N 0 0 151.194 1.028 10 30 ADEERN N#Cc1c(Cl)cnc2c1CC(=O)N2 44712699 169114054 /nfs/dbraw/zinc/11/40/54/169114054.db2.gz JYNMRZLTMLCFIF-UHFFFAOYSA-N 0 0 193.593 1.101 10 30 ADEERN N#Cc1c(N)n[nH]c1C1CCC1 39954818 169114057 /nfs/dbraw/zinc/11/40/57/169114057.db2.gz GLIKFHPAFXAKKU-UHFFFAOYSA-N 0 0 162.196 1.131 10 30 ADEERN N#Cc1c(C(F)(F)F)coc1N 76207122 169114065 /nfs/dbraw/zinc/11/40/65/169114065.db2.gz QOWWQRWDQLHXPS-UHFFFAOYSA-N 0 0 176.097 1.752 10 30 ADEERN N#Cc1c(Cl)csc1NC=O 34140357 169114073 /nfs/dbraw/zinc/11/40/73/169114073.db2.gz QCBMFLDZYISWKA-UHFFFAOYSA-N 0 0 186.623 1.841 10 30 ADEERN N#Cc1c(-c2ccc(N)cc2)coc1N 40537834 169114077 /nfs/dbraw/zinc/11/40/77/169114077.db2.gz MLJZNAITXKMJGA-UHFFFAOYSA-N 0 0 199.213 1.983 10 30 ADEERN N#Cc1c(Cl)ccc(N)c1F 75926367 169114091 /nfs/dbraw/zinc/11/40/91/169114091.db2.gz PMFZRGIKHHGVJH-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#Cc1c(-c2cccnc2)coc1N 76206176 169114110 /nfs/dbraw/zinc/11/41/10/169114110.db2.gz NQHSZSKJTIQJMJ-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1c(-c2cc[nH]c2)c[nH]c1N 82529242 169114123 /nfs/dbraw/zinc/11/41/23/169114123.db2.gz SFRMAUQRDHEJIV-UHFFFAOYSA-N 0 0 172.191 1.464 10 30 ADEERN N#Cc1c(C=O)oc2c1CCCC2 39111431 169114157 /nfs/dbraw/zinc/11/41/57/169114157.db2.gz ZCYKSJJHWVCPLF-UHFFFAOYSA-N 0 0 175.187 1.843 10 30 ADEERN N#Cc1c(-c2cc[nH]c2)coc1N 82529265 169114161 /nfs/dbraw/zinc/11/41/61/169114161.db2.gz JSNUGTIMQCLLKH-UHFFFAOYSA-N 0 0 173.175 1.729 10 30 ADEERN N#Cc1c(-c2ccccn2)coc1N 76206083 169114207 /nfs/dbraw/zinc/11/42/07/169114207.db2.gz GJXNLMCBCZQELM-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1c(N)n[nH]c1-c1cccs1 31892507 169114217 /nfs/dbraw/zinc/11/42/17/169114217.db2.gz QMDDOPMFGPBAHY-UHFFFAOYSA-N 0 0 190.231 1.592 10 30 ADEERN N#Cc1c(-c2cccs2)noc1N 11851124 169114223 /nfs/dbraw/zinc/11/42/23/169114223.db2.gz KHCDDCKLUGDZHF-UHFFFAOYSA-N 0 0 191.215 1.857 10 30 ADEERN N#Cc1c(-c2ccncc2)coc1N 76206271 169114235 /nfs/dbraw/zinc/11/42/35/169114235.db2.gz TUZVFCFVJYMDNW-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1n[nH]c2ccc(Cl)nc12 89219802 169114238 /nfs/dbraw/zinc/11/42/38/169114238.db2.gz UIVBENMXSPLYIA-UHFFFAOYSA-N 0 0 178.582 1.483 10 30 ADEERN N#Cc1c(Cl)ccn2ccnc12 89202621 169114290 /nfs/dbraw/zinc/11/42/90/169114290.db2.gz RUDDKCPZMBBRPO-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN N#Cc1c(Cl)ncc2c1CCOC2 96865885 169114301 /nfs/dbraw/zinc/11/43/01/169114301.db2.gz ZPCSIVMXROMGTJ-UHFFFAOYSA-N 0 0 194.621 1.679 10 30 ADEERN N#Cc1c(Cl)nc2n1CCS2 17127273 169114323 /nfs/dbraw/zinc/11/43/23/169114323.db2.gz WGWOAHDFIGRHSE-UHFFFAOYSA-N 0 0 185.639 1.514 10 30 ADEERN N#Cc1c(C2CC2)nn2cccnc12 71470921 169114325 /nfs/dbraw/zinc/11/43/25/169114325.db2.gz FKNZUVJDUQGDHD-UHFFFAOYSA-N 0 0 184.202 1.478 10 30 ADEERN N#Cc1n[nH]c2c(C#N)cccc12 89196152 169114338 /nfs/dbraw/zinc/11/43/38/169114338.db2.gz VYNPMVFKAWMMCJ-UHFFFAOYSA-N 0 0 168.159 1.306 10 30 ADEERN N#Cc1c(C=O)cccc1OC1CC1 95741519 169114343 /nfs/dbraw/zinc/11/43/43/169114343.db2.gz IEWCFFVMQRFZID-UHFFFAOYSA-N 0 0 187.198 1.912 10 30 ADEERN N#Cc1c(Cl)ncc2c1NCC2 75569664 169114377 /nfs/dbraw/zinc/11/43/77/169114377.db2.gz AXLYNYMHQXBQAZ-UHFFFAOYSA-N 0 0 179.610 1.575 10 30 ADEERN N#Cc1c(Cl)nc2c(F)cccn12 82695346 169114434 /nfs/dbraw/zinc/11/44/34/169114434.db2.gz JGLJFGXGCKUUHA-UHFFFAOYSA-N 0 0 195.584 1.998 10 30 ADEERN N#Cc1c(-c2cccc(O)c2)c[nH]c1N 71614619 169114447 /nfs/dbraw/zinc/11/44/47/169114447.db2.gz JHFOVBZRXWWPSE-UHFFFAOYSA-N 0 0 199.213 1.841 10 30 ADEERN N#Cc1nccc2[nH]ccc12 253393428 169114452 /nfs/dbraw/zinc/11/44/52/169114452.db2.gz PHFKHQWFNSJDPE-UHFFFAOYSA-N 0 0 143.149 1.386 10 30 ADEERN N#Cc1c(N)n[nH]c1-c1ccco1 39955544 169114474 /nfs/dbraw/zinc/11/44/74/169114474.db2.gz JTOHJTZGBBHHQN-UHFFFAOYSA-N 0 0 174.163 1.124 10 30 ADEERN N#Cc1c(C=O)cncc1OC1CC1 95741645 169114523 /nfs/dbraw/zinc/11/45/23/169114523.db2.gz KELWFIKERZOPER-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1c(Cl)ncnc1C(F)F 95756180 169114550 /nfs/dbraw/zinc/11/45/50/169114550.db2.gz NBGSJETXZAAHEH-UHFFFAOYSA-N 0 0 189.552 1.939 10 30 ADEERN N#Cc1c(Cl)nnc(Cl)c1N 75578933 169114555 /nfs/dbraw/zinc/11/45/55/169114555.db2.gz ZIZYTRXLJMQHAF-UHFFFAOYSA-N 0 0 189.005 1.237 10 30 ADEERN N#Cc1c(CO)cn2ccccc12 36757705 169114558 /nfs/dbraw/zinc/11/45/58/169114558.db2.gz FUWNASKVTQSRLP-UHFFFAOYSA-N 0 0 172.187 1.303 10 30 ADEERN N#Cc1cc(C=O)cc(Cl)n1 95762077 169114668 /nfs/dbraw/zinc/11/46/68/169114668.db2.gz SVQSNSCIEDCHKK-UHFFFAOYSA-N 0 0 166.567 1.419 10 30 ADEERN N#Cc1cc(=O)[nH]c2cc(F)ccc12 77256077 169114675 /nfs/dbraw/zinc/11/46/75/169114675.db2.gz QZXXJXSMCZQKAF-UHFFFAOYSA-N 0 0 188.161 1.539 10 30 ADEERN N#Cc1cc(C=O)cc2c1OCC2 82399799 169114724 /nfs/dbraw/zinc/11/47/24/169114724.db2.gz POVCOBXPOKOJRY-UHFFFAOYSA-N 0 0 173.171 1.306 10 30 ADEERN N#Cc1c([N+](=O)[O-])ccc2n[nH]cc12 44185536 169114793 /nfs/dbraw/zinc/11/47/93/169114793.db2.gz BMZQXYFYQUGBKI-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 in-vitro ADEERN N#Cc1cc(-c2ccncc2)no1 58518434 169114805 /nfs/dbraw/zinc/11/48/05/169114805.db2.gz PTVRAJLWWGCWDQ-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1cnn2c1[nH]c1ccccc12 100174144 169114816 /nfs/dbraw/zinc/11/48/16/169114816.db2.gz AQFUNDWLSQYOOR-UHFFFAOYSA-N 0 0 182.186 1.687 10 30 ADEERN N#Cc1cc(C#N)c2c[nH]nc2c1 16677954 169114836 /nfs/dbraw/zinc/11/48/36/169114836.db2.gz BFDZBAPEFCVIHL-UHFFFAOYSA-N 0 0 168.159 1.306 10 30 ADEERN N#Cc1cc(C=O)c(OC2CC2)cn1 95738287 169114905 /nfs/dbraw/zinc/11/49/05/169114905.db2.gz OUZAYPDIFAEXIK-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1cc(-n2ccnc2)ccc1F 75847073 169114944 /nfs/dbraw/zinc/11/49/44/169114944.db2.gz KEBJISYPZOLNAK-UHFFFAOYSA-N 0 0 187.177 1.883 10 30 ADEERN N#Cc1c2ccccc2cc[n+]1[O-] 1693743 169114975 /nfs/dbraw/zinc/11/49/75/169114975.db2.gz ZWJLUUCVLZYLKA-UHFFFAOYSA-N 0 0 170.171 1.345 10 30 ADEERN N#Cc1cc(C=O)nc2ccccc12 75575877 169115000 /nfs/dbraw/zinc/11/50/00/169115000.db2.gz VMSZFGOOBXTVRX-UHFFFAOYSA-N 0 0 182.182 1.919 10 30 ADEERN N#Cc1cc(=O)c2ccccc2o1 3608874 169115005 /nfs/dbraw/zinc/11/50/05/169115005.db2.gz CJEWQOCXIZVERD-UHFFFAOYSA-N 0 0 171.155 1.665 10 30 ADEERN N#Cc1cc(-c2cc[nH]c2)[nH]c1N 71496673 169115027 /nfs/dbraw/zinc/11/50/27/169115027.db2.gz MIFCBAAOJMVTJW-UHFFFAOYSA-N 0 0 172.191 1.464 10 30 ADEERN N#Cc1cc(N[C@H]2C[C@@H]3C[C@@H]3C2)ccn1 335394546 169115079 /nfs/dbraw/zinc/11/50/79/169115079.db2.gz IKRYXDPFQDNXGF-DOFRTFSJSA-N 0 0 199.257 1.586 10 30 ADEERN N#Cc1cc(C=O)cc([N+](=O)[O-])c1 95762102 169115094 /nfs/dbraw/zinc/11/50/94/169115094.db2.gz JBWUJWYDJRODKD-UHFFFAOYSA-N 0 0 176.131 1.279 10 30 ADEERN N#Cc1cnccc1NC(=O)C1=CCC1 334254359 169115097 /nfs/dbraw/zinc/11/50/97/169115097.db2.gz MWSPGJQEMVZLLL-UHFFFAOYSA-N 0 0 199.213 1.034 10 30 ADEERN N#Cc1cc(-c2ccco2)no1 39113068 169115105 /nfs/dbraw/zinc/11/51/05/169115105.db2.gz KASKETCUKYRVLY-UHFFFAOYSA-N 0 0 160.132 1.806 10 30 ADEERN N#Cc1c[nH]c(-c2ccco2)n1 26979914 169115111 /nfs/dbraw/zinc/11/51/11/169115111.db2.gz MHNLKWTXHJCAGG-UHFFFAOYSA-N 0 0 159.148 1.541 10 30 ADEERN N#Cc1c([N+](=O)[O-])ccc2cc[nH]c12 34572889 169115135 /nfs/dbraw/zinc/11/51/35/169115135.db2.gz NPQLBUJYJXKHAB-UHFFFAOYSA-N 0 0 187.158 1.948 10 30 ADEERN N#Cc1cc(=O)[nH]c2ccc(F)cc12 77256068 169115158 /nfs/dbraw/zinc/11/51/58/169115158.db2.gz YVPOLUDQHZSZEC-UHFFFAOYSA-N 0 0 188.161 1.539 10 30 ADEERN N#Cc1c[nH]c(=O)cc1-c1ccccc1 90562808 169115160 /nfs/dbraw/zinc/11/51/60/169115160.db2.gz WXGNACFKHQZNBE-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1c(OC2CC2)ccnc1N 95734918 169115180 /nfs/dbraw/zinc/11/51/80/169115180.db2.gz WVWOAJGTACSWPF-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1c(OC2CC2)ccnc1F 95734883 169115209 /nfs/dbraw/zinc/11/52/09/169115209.db2.gz NESKUMNLNQZIDU-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cc(=O)[nH]c2c(F)cccc12 77256111 169115257 /nfs/dbraw/zinc/11/52/57/169115257.db2.gz YZHQZCMRVTZORB-UHFFFAOYSA-N 0 0 188.161 1.539 10 30 ADEERN N#Cc1cc(-n2cnnc2)ccc1F 51637976 169115292 /nfs/dbraw/zinc/11/52/92/169115292.db2.gz XDIXWXATEPHYIM-UHFFFAOYSA-N 0 0 188.165 1.278 10 30 ADEERN N#Cc1cc(C=O)sc1N 59155725 169115327 /nfs/dbraw/zinc/11/53/27/169115327.db2.gz VDDXRGXGWQSXGX-UHFFFAOYSA-N 0 0 152.178 1.014 10 30 ADEERN N#Cc1c[nH]cc1-c1ccncc1 104462353 169115340 /nfs/dbraw/zinc/11/53/40/169115340.db2.gz XBFIAHNHEHVGNT-UHFFFAOYSA-N 0 0 169.187 1.948 10 30 ADEERN N#Cc1cc(-c2ccccn2)oc1N 76192607 169115419 /nfs/dbraw/zinc/11/54/19/169115419.db2.gz JDJJWILOYPWZPS-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1cc(-c2ccco2)oc1N 76192279 169115500 /nfs/dbraw/zinc/11/55/00/169115500.db2.gz GDLZZWROVLXVOX-UHFFFAOYSA-N 0 0 174.159 1.993 10 30 ADEERN N#Cc1cc(-c2ccncc2)oc1N 76192770 169115511 /nfs/dbraw/zinc/11/55/11/169115511.db2.gz GPJHWXAOVDCQNK-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1c[nH]cc1-c1cccnc1 104462002 169115513 /nfs/dbraw/zinc/11/55/13/169115513.db2.gz KWOATYWYEOGBAP-UHFFFAOYSA-N 0 0 169.187 1.948 10 30 ADEERN N#Cc1cc(C=O)ncc1OC1CC1 95741743 169115514 /nfs/dbraw/zinc/11/55/14/169115514.db2.gz ZKDRZHBNRZOGEP-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1c[nH]c(-c2cc[nH]c2)cc1=O 106624747 169115520 /nfs/dbraw/zinc/11/55/20/169115520.db2.gz QLPZHADMZPLZBS-UHFFFAOYSA-N 0 0 185.186 1.242 10 30 ADEERN N#Cc1c[nH]c(-c2cccnc2)n1 26990074 169115524 /nfs/dbraw/zinc/11/55/24/169115524.db2.gz HCCRTZMFVALIMI-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN N#Cc1c([C@@H]2CCC[NH2+]2)cc[n-]c1=O 82390950 169115556 /nfs/dbraw/zinc/11/55/56/169115556.db2.gz UKIDMRVDEOMPRL-VIFPVBQESA-N 0 0 189.218 1.083 10 30 ADEERN N#Cc1cc(C2CC2)nc(Cl)n1 32007378 169115604 /nfs/dbraw/zinc/11/56/04/169115604.db2.gz WNZYTRYBHBAYAR-UHFFFAOYSA-N 0 0 179.610 1.879 10 30 ADEERN N#Cc1cc(C2CC2)oc1N 76192879 169115621 /nfs/dbraw/zinc/11/56/21/169115621.db2.gz YTKLYYGXMBCIGK-UHFFFAOYSA-N 0 0 148.165 1.611 10 30 ADEERN N#Cc1c[nH]c(-c2ccccn2)n1 34413475 169115631 /nfs/dbraw/zinc/11/56/31/169115631.db2.gz GFRHTYYUHFQUCV-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN N#Cc1cc(C(F)(F)F)oc1N 76207374 169115632 /nfs/dbraw/zinc/11/56/32/169115632.db2.gz CXBCLJMGSXYMQC-UHFFFAOYSA-N 0 0 176.097 1.752 10 30 ADEERN N#Cc1c[nH]c2cnc(Cl)nc12 238571665 169115634 /nfs/dbraw/zinc/11/56/34/169115634.db2.gz ZWPQYJOXQLGCLE-UHFFFAOYSA-N 0 0 178.582 1.483 10 30 ADEERN N#Cc1c([C@H]2CCC[NH2+]2)cc[n-]c1=O 82390951 169115637 /nfs/dbraw/zinc/11/56/37/169115637.db2.gz UKIDMRVDEOMPRL-SECBINFHSA-N 0 0 189.218 1.083 10 30 ADEERN N#Cc1cc(C2CC2)on1 32005417 169115644 /nfs/dbraw/zinc/11/56/44/169115644.db2.gz XOHWKJCTXPYHRW-UHFFFAOYSA-N 0 0 134.138 1.424 10 30 ADEERN N#Cc1cc(-n2cccn2)ccc1F 75847068 169115664 /nfs/dbraw/zinc/11/56/64/169115664.db2.gz HADFKFXNFOVZKH-UHFFFAOYSA-N 0 0 187.177 1.883 10 30 ADEERN N#Cc1c[nH]c(-c2nc(Cl)c[nH]2)n1 26985930 169115680 /nfs/dbraw/zinc/11/56/80/169115680.db2.gz JDFWENXPPXBAGB-UHFFFAOYSA-N 0 0 193.597 1.325 10 30 ADEERN N#Cc1cc(-c2ccccn2)no1 58518431 169115707 /nfs/dbraw/zinc/11/57/07/169115707.db2.gz FGCBXOZIYIYZDA-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1c[nH]c(C(=O)C(F)(F)F)c1 45787447 169115716 /nfs/dbraw/zinc/11/57/16/169115716.db2.gz INVDBYXKIMVEPZ-UHFFFAOYSA-N 0 0 188.108 1.631 10 30 ADEERN N#Cc1cc(C#N)c(OC2CC2)cn1 95736488 169115740 /nfs/dbraw/zinc/11/57/40/169115740.db2.gz ADHQGPQFOVONOK-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1c(OC2CC2)ccnc1C=O 95741808 169115881 /nfs/dbraw/zinc/11/58/81/169115881.db2.gz GAPZSFVUFHDQQB-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1cc(C(N)=S)ccc1F 83340468 169115991 /nfs/dbraw/zinc/11/59/91/169115991.db2.gz BOSIVMWSSQZWOF-UHFFFAOYSA-N 0 0 180.207 1.332 10 30 ADEERN N#Cc1c[nH]c(-c2ccc[nH]2)cc1=O 106624745 169116048 /nfs/dbraw/zinc/11/60/48/169116048.db2.gz WMQXKZYEQUAXSU-UHFFFAOYSA-N 0 0 185.186 1.242 10 30 ADEERN N#Cc1c2cccccc-2[nH]c1=O 34179594 169116050 /nfs/dbraw/zinc/11/60/50/169116050.db2.gz OSDCMRIMJQMSNC-UHFFFAOYSA-N 0 0 170.171 1.351 10 30 ADEERN N#Cc1cc(-c2ccco2)on1 32005924 169116054 /nfs/dbraw/zinc/11/60/54/169116054.db2.gz IKGOVKUZIBNHPI-UHFFFAOYSA-N 0 0 160.132 1.806 10 30 ADEERN N#Cc1cc(-c2ccco2)[nH]n1 32005861 169116090 /nfs/dbraw/zinc/11/60/90/169116090.db2.gz HVMKTWFJQBHWJA-UHFFFAOYSA-N 0 0 159.148 1.541 10 30 ADEERN N#Cc1cc(N)ccc1OCC1CC1 40887569 169116362 /nfs/dbraw/zinc/11/63/62/169116362.db2.gz PXHIXBUBOATMDS-UHFFFAOYSA-N 0 0 188.230 1.929 10 30 ADEERN N#Cc1cc(F)cc(C(N)=S)c1 83340466 169116366 /nfs/dbraw/zinc/11/63/66/169116366.db2.gz AHPXDWAEITZPLZ-UHFFFAOYSA-N 0 0 180.207 1.332 10 30 ADEERN N#Cc1cc(CCO)ccc1F 75864602 169116368 /nfs/dbraw/zinc/11/63/68/169116368.db2.gz OZCRKXJOKHESTI-UHFFFAOYSA-N 0 0 165.167 1.232 10 30 ADEERN N#Cc1cc(Cl)cc(N)c1F 75926372 169116379 /nfs/dbraw/zinc/11/63/79/169116379.db2.gz VPJMKWGJCVSFJU-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#Cc1cc(N)ccc1-n1cccn1 41021273 169116420 /nfs/dbraw/zinc/11/64/20/169116420.db2.gz GHGYIBFNXQGZPW-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1cc(CC=O)ccc1Cl 168470595 169116464 /nfs/dbraw/zinc/11/64/64/169116464.db2.gz UMLVCBQHHRBGJI-UHFFFAOYSA-N 0 0 179.606 1.953 10 30 ADEERN N#Cc1cc(N)cnc1NCC1CC1 37758858 169116483 /nfs/dbraw/zinc/11/64/83/169116483.db2.gz AVJIPWVJEMSFEI-UHFFFAOYSA-N 0 0 188.234 1.357 10 30 ADEERN N#Cc1cc(F)ccc1N1CCCN1 306652551 169116487 /nfs/dbraw/zinc/11/64/87/169116487.db2.gz ILTAYIIASFWTGR-UHFFFAOYSA-N 0 0 191.209 1.412 10 30 ADEERN N#Cc1cc(N)cnc1NC1CCC1 52207422 169116491 /nfs/dbraw/zinc/11/64/91/169116491.db2.gz YPYKPBYXWRTPOO-UHFFFAOYSA-N 0 0 188.234 1.500 10 30 ADEERN N#Cc1cc(Cl)cc(F)c1N 34514066 169116559 /nfs/dbraw/zinc/11/65/59/169116559.db2.gz WYCHFDFNFVXYJM-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#Cc1cc(Cl)c2c(n1)NC(=O)C2 44700194 169116577 /nfs/dbraw/zinc/11/65/77/169116577.db2.gz NFTKEYVLKYRSJM-UHFFFAOYSA-N 0 0 193.593 1.101 10 30 ADEERN N#Cc1cc(N)cc(Cl)c1F 75926362 169116650 /nfs/dbraw/zinc/11/66/50/169116650.db2.gz NGUJPTNPYLNCAR-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#Cc1cc(F)ncc1OC1CC1 95734989 169116707 /nfs/dbraw/zinc/11/67/07/169116707.db2.gz DOPBXHMXCGJMNP-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cc(F)cc2n[nH]cc12 89196512 169116787 /nfs/dbraw/zinc/11/67/87/169116787.db2.gz UTPVMKOSLAIQMG-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1cc(N)cc(OC2CC2)c1 95735003 169116792 /nfs/dbraw/zinc/11/67/92/169116792.db2.gz MLXZZYTWWZVTGF-UHFFFAOYSA-N 0 0 174.203 1.682 10 30 ADEERN N#Cc1cc(F)c(C#N)cc1F 6091086 169116816 /nfs/dbraw/zinc/11/68/16/169116816.db2.gz XYFQWMPHYSQURI-UHFFFAOYSA-N 0 0 164.114 1.708 10 30 ADEERN N#Cc1cc(N)ccc1-n1ccnc1 41021267 169116833 /nfs/dbraw/zinc/11/68/33/169116833.db2.gz CPMIMZCSXNZNLL-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1cc(N)cc2cc[nH]c12 34559253 169116886 /nfs/dbraw/zinc/11/68/86/169116886.db2.gz CTSQWJSRMOOUNW-UHFFFAOYSA-N 0 0 157.176 1.622 10 30 ADEERN N#Cc1cc(Cl)ccc1OCCO 52859845 169116971 /nfs/dbraw/zinc/11/69/71/169116971.db2.gz UIBOKVHYBPXUIT-UHFFFAOYSA-N 0 0 197.621 1.583 10 30 ADEERN N#Cc1cc(N)cc2c[nH]nc12 89197187 169116996 /nfs/dbraw/zinc/11/69/96/169116996.db2.gz PQGUKUILKMURHA-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN N#Cc1cc(N)ccc1OCC(F)F 40887579 169117041 /nfs/dbraw/zinc/11/70/41/169117041.db2.gz ORSWHJLAYNITAO-UHFFFAOYSA-N 0 0 198.172 1.784 10 30 ADEERN N#Cc1cc(N)c(OC2CC2)cn1 95736513 169117046 /nfs/dbraw/zinc/11/70/46/169117046.db2.gz RREIOQMFCXQPNV-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1cc(F)cc(O)c1O 39059453 169117109 /nfs/dbraw/zinc/11/71/09/169117109.db2.gz RRXPFYZZDSSLRH-UHFFFAOYSA-N 0 0 153.112 1.109 10 30 ADEERN N#Cc1cc(Cl)cc(C=O)n1 95763860 169117157 /nfs/dbraw/zinc/11/71/57/169117157.db2.gz RWDYSHOOKIJGRU-UHFFFAOYSA-N 0 0 166.567 1.419 10 30 ADEERN N#Cc1cc(N)ccc1NCC1CC1 41020293 169117202 /nfs/dbraw/zinc/11/72/02/169117202.db2.gz NKBONUJKAATANY-UHFFFAOYSA-N 0 0 187.246 1.962 10 30 ADEERN N#Cc1cc(Cl)ccc1CO 95347573 169117204 /nfs/dbraw/zinc/11/72/04/169117204.db2.gz ZGTQQBVRDWRBRM-UHFFFAOYSA-N 0 0 167.595 1.704 10 30 in-vitro ADEERN N#Cc1cc(N)c(Cl)c(N)c1 72232699 169117212 /nfs/dbraw/zinc/11/72/12/169117212.db2.gz AJYCIEHSLYUBEI-UHFFFAOYSA-N 0 0 167.599 1.376 10 30 ADEERN N#Cc1cc(N)ccc1SCCO 41021802 169117221 /nfs/dbraw/zinc/11/72/21/169117221.db2.gz NBIFWAOCXGIUEY-UHFFFAOYSA-N 0 0 194.259 1.225 10 30 ADEERN N#Cc1cc(N)c(F)c(F)c1F 75843788 169117238 /nfs/dbraw/zinc/11/72/38/169117238.db2.gz TZBRAOAFDGUDRH-UHFFFAOYSA-N 0 0 172.109 1.558 10 30 ADEERN N#Cc1cc(Cl)ncc1F 79066645 169117249 /nfs/dbraw/zinc/11/72/49/169117249.db2.gz HVJAFDBOVSRSBL-UHFFFAOYSA-N 0 0 156.547 1.746 10 30 ADEERN N#Cc1cc(Cl)c(F)cn1 95762387 169117263 /nfs/dbraw/zinc/11/72/63/169117263.db2.gz BBKXFSJFVSCOKU-UHFFFAOYSA-N 0 0 156.547 1.746 10 30 ADEERN N#Cc1cc(N)nc(Br)c1 96102498 169117267 /nfs/dbraw/zinc/11/72/67/169117267.db2.gz UDTZCELLDLHEON-UHFFFAOYSA-N 0 0 198.023 1.298 10 30 ADEERN N#Cc1cc(F)c(OC2CC2)cn1 95736506 169117362 /nfs/dbraw/zinc/11/73/62/169117362.db2.gz ABQDECLYLGUJDZ-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cc(N)cnc1OCC1CC1 37759333 169117369 /nfs/dbraw/zinc/11/73/69/169117369.db2.gz NQNVCMWGJLDHBQ-UHFFFAOYSA-N 0 0 189.218 1.324 10 30 ADEERN N#Cc1cc(Cl)c2c(c1)OCO2 36897113 169117371 /nfs/dbraw/zinc/11/73/71/169117371.db2.gz MXZWHUQYOIAQKB-UHFFFAOYSA-N 0 0 181.578 1.940 10 30 ADEERN N#Cc1cc(N)cnc1OC1CCC1 50519013 169117419 /nfs/dbraw/zinc/11/74/19/169117419.db2.gz RMHMXNOOQBSPMO-UHFFFAOYSA-N 0 0 189.218 1.467 10 30 ADEERN N#Cc1cc(N)cnc1N1CCCC1 37758772 169117444 /nfs/dbraw/zinc/11/74/44/169117444.db2.gz XDVGQOUAGPDPSS-UHFFFAOYSA-N 0 0 188.234 1.136 10 30 ADEERN N#Cc1cc(F)cc2c(C=O)c[nH]c12 82391514 169117463 /nfs/dbraw/zinc/11/74/63/169117463.db2.gz DJIYFPFQHFALMK-UHFFFAOYSA-N 0 0 188.161 1.991 10 30 ADEERN N#Cc1cc(F)c2c(c1)CC(=O)N2 83272474 169117485 /nfs/dbraw/zinc/11/74/85/169117485.db2.gz MDTQOVOMXVIIEN-UHFFFAOYSA-N 0 0 176.150 1.192 10 30 ADEERN N#Cc1cc(N)cnc1NC1CC1 37758850 169117525 /nfs/dbraw/zinc/11/75/25/169117525.db2.gz FICMPFJYVYOPIO-UHFFFAOYSA-N 0 0 174.207 1.110 10 30 ADEERN N#Cc1cc(Cl)nc(C=O)c1 95763859 169117587 /nfs/dbraw/zinc/11/75/87/169117587.db2.gz YOXDRLOJHHANAJ-UHFFFAOYSA-N 0 0 166.567 1.419 10 30 ADEERN N#Cc1cc2cccc(F)c2oc1=O 75882802 169117806 /nfs/dbraw/zinc/11/78/06/169117806.db2.gz LKYYIMZBXQHYHG-UHFFFAOYSA-N 0 0 189.145 1.804 10 30 ADEERN N#Cc1cc2cccnc2o1 34741228 169117831 /nfs/dbraw/zinc/11/78/31/169117831.db2.gz YWLQESANSRHYOH-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN N#Cc1cc2cc[nH]c2cc1C#N 35822575 169117904 /nfs/dbraw/zinc/11/79/04/169117904.db2.gz DOQUBSVAICXXCQ-UHFFFAOYSA-N 0 0 167.171 1.911 10 30 ADEERN N#Cc1cc2cccc(O)c2oc1=O 39334079 169117920 /nfs/dbraw/zinc/11/79/20/169117920.db2.gz LVNNRUWHALAONW-UHFFFAOYSA-N 0 0 187.154 1.370 10 30 ADEERN N#Cc1cc(OC2CC2)c(C=O)cn1 95741582 169117927 /nfs/dbraw/zinc/11/79/27/169117927.db2.gz QVXRXNGWZSWVPY-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1cc2c(nc1C=O)CCC2 82400234 169117932 /nfs/dbraw/zinc/11/79/32/169117932.db2.gz VBIYFBWOLJOUGF-UHFFFAOYSA-N 0 0 172.187 1.254 10 30 ADEERN N#Cc1cc(NC(N)=S)ccc1F 51636983 169117991 /nfs/dbraw/zinc/11/79/91/169117991.db2.gz WAQUTZUMNHKUNY-UHFFFAOYSA-N 0 0 195.222 1.353 10 30 ADEERN N#Cc1cc(OC2CC2)cnc1C#N 95735056 169118011 /nfs/dbraw/zinc/11/80/11/169118011.db2.gz AYIBAPIQHWQYKN-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1cc2c(cc1C#N)C(=O)OC2 75576389 169118016 /nfs/dbraw/zinc/11/80/16/169118016.db2.gz BYBIBGHPQLJKHW-UHFFFAOYSA-N 0 0 184.154 1.100 10 30 ADEERN N#Cc1cc(NCCF)ccn1 307478798 169118045 /nfs/dbraw/zinc/11/80/45/169118045.db2.gz NPKJJHNFGBPLBJ-UHFFFAOYSA-N 0 0 165.171 1.335 10 30 ADEERN N#Cc1cc(=O)c2cccc(F)c2[n-]1 62567406 169118067 /nfs/dbraw/zinc/11/80/67/169118067.db2.gz GWNLCWJYOQXQLT-UHFFFAOYSA-N 0 0 188.161 1.951 10 30 ADEERN N#Cc1cc2ccccc2n2nnnc12 3445761 169118080 /nfs/dbraw/zinc/11/80/80/169118080.db2.gz UMVLKYWMWGIFNN-UHFFFAOYSA-N 0 0 195.185 1.149 10 30 ADEERN N#Cc1cc2c[nH]nc2nc1Cl 82397630 169118085 /nfs/dbraw/zinc/11/80/85/169118085.db2.gz SIAPEIWVINRWGB-UHFFFAOYSA-N 0 0 178.582 1.483 10 30 ADEERN N#Cc1cc2c(F)cccc2oc1=O 75882810 169118091 /nfs/dbraw/zinc/11/80/91/169118091.db2.gz DXCIPVCIUFRMNA-UHFFFAOYSA-N 0 0 189.145 1.804 10 30 ADEERN N#Cc1cc(OC2CC2)c(C#N)cn1 95734831 169118140 /nfs/dbraw/zinc/11/81/40/169118140.db2.gz SOQAMBVNLLIOOA-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1cc(OC2CC2)ccn1 95720098 169118147 /nfs/dbraw/zinc/11/81/47/169118147.db2.gz GJUFCNMKGLJSGG-UHFFFAOYSA-N 0 0 160.176 1.494 10 30 ADEERN N#Cc1cc([O-])c(F)c(F)c1 39088637 169118171 /nfs/dbraw/zinc/11/81/71/169118171.db2.gz RTWSBHDZPFYJRL-UHFFFAOYSA-N 0 0 155.103 1.542 10 30 ADEERN N#Cc1cc(OC2CC2)ccc1C=O 95741466 169118177 /nfs/dbraw/zinc/11/81/77/169118177.db2.gz GRTPNNIZTJHOFM-UHFFFAOYSA-N 0 0 187.198 1.912 10 30 ADEERN N#Cc1cc2sc(N)nc2cn1 89229169 169118180 /nfs/dbraw/zinc/11/81/80/169118180.db2.gz JAQFYSYJWOFNDX-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN N#Cc1cc(NCc2cn[nH]c2)ccn1 61811760 169118213 /nfs/dbraw/zinc/11/82/13/169118213.db2.gz AYQSJDNULIPSCE-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN N#Cc1cc2n(c1)CCCC2 83267999 169118215 /nfs/dbraw/zinc/11/82/15/169118215.db2.gz KCTFJGCQCMNNFH-UHFFFAOYSA-N 0 0 146.193 1.696 10 30 ADEERN N#Cc1cc(NN)ccc1Cl 82058419 169118235 /nfs/dbraw/zinc/11/82/35/169118235.db2.gz QDCJJTXVPYHFBX-UHFFFAOYSA-N 0 0 167.599 1.497 10 30 ADEERN N#Cc1cc2nc(Cl)ncc2[nH]1 299889131 169118237 /nfs/dbraw/zinc/11/82/37/169118237.db2.gz DULYAZBERGSMBM-UHFFFAOYSA-N 0 0 178.582 1.483 10 30 ADEERN N#Cc1cc2c(cc1Cl)OCCO2 36182577 169118288 /nfs/dbraw/zinc/11/82/88/169118288.db2.gz GTHODXDIQZJPBW-UHFFFAOYSA-N 0 0 195.605 1.983 10 30 ADEERN N#Cc1cc([N+](=O)[O-])cc2c[nH]nc12 89197185 169118310 /nfs/dbraw/zinc/11/83/10/169118310.db2.gz YKHUFCZPNVZJAZ-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 ADEERN N#Cc1cc2c(N)cccc2[nH]1 75543044 169118327 /nfs/dbraw/zinc/11/83/27/169118327.db2.gz PRTAHUWZAFBNAU-UHFFFAOYSA-N 0 0 157.176 1.622 10 30 ADEERN N#Cc1cc2c(=O)[nH]ccc2s1 39322203 169118369 /nfs/dbraw/zinc/11/83/69/169118369.db2.gz QLEOFKUHOIIQEG-UHFFFAOYSA-N 0 0 176.200 1.461 10 30 ADEERN N#Cc1cc(OC2CC2)c(F)cn1 95736464 169118379 /nfs/dbraw/zinc/11/83/79/169118379.db2.gz WHTSFOAQKXYDJF-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cc2c([nH]c1=S)CCS2 83251412 169118393 /nfs/dbraw/zinc/11/83/93/169118393.db2.gz DDJUGKLERXXEMY-UHFFFAOYSA-N 0 0 194.284 1.890 10 30 ADEERN N#Cc1cc(OC2CC2)cc(C#N)n1 95735026 169118399 /nfs/dbraw/zinc/11/83/99/169118399.db2.gz LLSPEVZGBXBLRV-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1cc2ccccc2nc1C=O 75844185 169118456 /nfs/dbraw/zinc/11/84/56/169118456.db2.gz RNGODDOJHMHYKD-UHFFFAOYSA-N 0 0 182.182 1.919 10 30 ADEERN N#Cc1cc2c[nH]nc2cc1[N+](=O)[O-] 89197157 169118470 /nfs/dbraw/zinc/11/84/70/169118470.db2.gz PNSCGKWAXKKZNU-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 ADEERN N#Cc1cc2ccoc2nc1N 82405579 169118476 /nfs/dbraw/zinc/11/84/76/169118476.db2.gz AGVOOQSUVYLDFB-UHFFFAOYSA-N 0 0 159.148 1.282 10 30 ADEERN N#Cc1cc2ccccn2n1 82409525 169118505 /nfs/dbraw/zinc/11/85/05/169118505.db2.gz XNUYYZFYOVSMJU-UHFFFAOYSA-N 0 0 143.149 1.206 10 30 ADEERN N#Cc1cc(OC2CC2)ccc1C[NH3+] 95738028 169118529 /nfs/dbraw/zinc/11/85/29/169118529.db2.gz JYNHJBBVGHFRHT-UHFFFAOYSA-N 0 0 188.230 1.558 10 30 ADEERN N#Cc1cc2[nH]cc(C=O)c2cc1F 82391515 169118568 /nfs/dbraw/zinc/11/85/68/169118568.db2.gz PUYOUUFEHWLENW-UHFFFAOYSA-N 0 0 188.161 1.991 10 30 ADEERN N#Cc1cc(OC2CC2)cnc1C=O 95741767 169118583 /nfs/dbraw/zinc/11/85/83/169118583.db2.gz SWPYXAYFLVAHOF-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1cc2cc(O)ccc2[nH]1 83269180 169118590 /nfs/dbraw/zinc/11/85/90/169118590.db2.gz HPHQOTJKPFMMKY-UHFFFAOYSA-N 0 0 158.160 1.745 10 30 ADEERN N#Cc1cc2cc[nH]c2nc1C#N 95937269 169118651 /nfs/dbraw/zinc/11/86/51/169118651.db2.gz CMHJXIMPZKRVPS-UHFFFAOYSA-N 0 0 168.159 1.306 10 30 ADEERN N#Cc1cc(NCCCO)ccc1F 51636472 169118672 /nfs/dbraw/zinc/11/86/72/169118672.db2.gz WVBHBPRKNJQLAQ-UHFFFAOYSA-N 0 0 194.209 1.492 10 30 ADEERN N#Cc1cc2ccc(N)cc2[nH]1 45817271 169118678 /nfs/dbraw/zinc/11/86/78/169118678.db2.gz MNEBAWCHNGDKOY-UHFFFAOYSA-N 0 0 157.176 1.622 10 30 ADEERN N#Cc1cc(O)c([O-])c(Cl)c1 39129166 169118682 /nfs/dbraw/zinc/11/86/82/169118682.db2.gz MZRZTSZNOYMPOK-UHFFFAOYSA-N 0 0 169.567 1.623 10 30 ADEERN N#Cc1cc(OC2CC2)cc(N)n1 95736432 169118703 /nfs/dbraw/zinc/11/87/03/169118703.db2.gz BGAWCLBSIMCOBK-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1cc2c(cn1)CCCC2 34223863 169118707 /nfs/dbraw/zinc/11/87/07/169118707.db2.gz WCJQVNHURZQHOC-UHFFFAOYSA-N 0 0 158.204 1.832 10 30 ADEERN N#Cc1cc([C@@H]2CCC[NH2+]2)ccc1O 72201576 169118752 /nfs/dbraw/zinc/11/87/52/169118752.db2.gz ZBACNMWJBKCBBZ-JTQLQIEISA-N 0 0 188.230 1.688 10 30 ADEERN N#Cc1cc2ccsc2nc1N 59680311 169118755 /nfs/dbraw/zinc/11/87/55/169118755.db2.gz CLIOHQNLWYOLCH-UHFFFAOYSA-N 0 0 175.216 1.750 10 30 ADEERN N#Cc1cc2ccccn2c1N 216623736 169118765 /nfs/dbraw/zinc/11/87/65/169118765.db2.gz NFXJHVFZFDDJSS-UHFFFAOYSA-N 0 0 157.176 1.393 10 30 ADEERN N#Cc1cc(OC2CC2)c(N)cn1 95736476 169118822 /nfs/dbraw/zinc/11/88/22/169118822.db2.gz HJRJLNQRMIIPLE-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1cc2ccccc2[n+]([O-])c1 1584255 169118832 /nfs/dbraw/zinc/11/88/32/169118832.db2.gz QHJICGGEQGJSCX-UHFFFAOYSA-N 0 0 170.171 1.345 10 30 ADEERN N#Cc1cc2c(N)cccc2o1 259381844 169118833 /nfs/dbraw/zinc/11/88/33/169118833.db2.gz ICKFXCGOPYGUCT-UHFFFAOYSA-N 0 0 158.160 1.887 10 30 ADEERN N#Cc1cc2cccc(C#N)c2[nH]1 260078803 169118845 /nfs/dbraw/zinc/11/88/45/169118845.db2.gz NFGGYVOVMRPHOI-UHFFFAOYSA-N 0 0 167.171 1.911 10 30 ADEERN N#Cc1cc(OC2CC2)cc(C=O)n1 95741358 169118864 /nfs/dbraw/zinc/11/88/64/169118864.db2.gz JIWOMPWCOVPGIZ-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1cc([C@@H]([NH3+])CCO)ccc1F 44234268 169118868 /nfs/dbraw/zinc/11/88/68/169118868.db2.gz FJUBAIMDBLHODQ-JTQLQIEISA-N 0 0 194.209 1.080 10 30 ADEERN N#Cc1cc2c(s1)CC[NH2+]C2 29039158 169118882 /nfs/dbraw/zinc/11/88/82/169118882.db2.gz WNLIKVFSYPJDJI-UHFFFAOYSA-N 0 0 164.233 1.265 10 30 ADEERN N#Cc1cc(N)ncc1OC1CC1 95735007 169118903 /nfs/dbraw/zinc/11/89/03/169118903.db2.gz BVDRFLSPWZRCCI-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1cc2ncccc2o1 34157519 169118916 /nfs/dbraw/zinc/11/89/16/169118916.db2.gz ROHHZUJCDGJSOO-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN N#Cc1cc2c([nH]1)CCCC2=O 38433871 169118918 /nfs/dbraw/zinc/11/89/18/169118918.db2.gz YDQPTVNJPCWFCL-UHFFFAOYSA-N 0 0 160.176 1.405 10 30 ADEERN N#Cc1cc([C@H]2CCC[NH2+]2)ccc1O 72201577 169118937 /nfs/dbraw/zinc/11/89/37/169118937.db2.gz ZBACNMWJBKCBBZ-SNVBAGLBSA-N 0 0 188.230 1.688 10 30 ADEERN N#Cc1cc(OC2CC2)cc(F)n1 95736420 169118950 /nfs/dbraw/zinc/11/89/50/169118950.db2.gz LYWIHVCHGPQGQJ-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cc2sccc2[nH]c1=O 34110519 169118963 /nfs/dbraw/zinc/11/89/63/169118963.db2.gz LQPAPRSYYBXOMN-UHFFFAOYSA-N 0 0 176.200 1.874 10 30 ADEERN N#Cc1cc2nc[nH]c2cc1C#N 34550666 169118975 /nfs/dbraw/zinc/11/89/75/169118975.db2.gz SSHZLNHGCHDFMP-UHFFFAOYSA-N 0 0 168.159 1.306 10 30 ADEERN N#Cc1cc2ccc(F)cc2[nH]c1=O 11956352 169118979 /nfs/dbraw/zinc/11/89/79/169118979.db2.gz XVNSPMNNORACEW-UHFFFAOYSA-N 0 0 188.161 1.539 10 30 ADEERN N#Cc1cc([C@H]([NH3+])CCO)ccc1F 44234264 169119029 /nfs/dbraw/zinc/11/90/29/169119029.db2.gz FJUBAIMDBLHODQ-SNVBAGLBSA-N 0 0 194.209 1.080 10 30 ADEERN N#Cc1cc2[nH]ccc(=O)c2cc1F 199801750 169119071 /nfs/dbraw/zinc/11/90/71/169119071.db2.gz PMOCDMPDGRZEEQ-UHFFFAOYSA-N 0 0 188.161 1.539 10 30 ADEERN N#Cc1cc2ccccc2nc1C#N 34252992 169119094 /nfs/dbraw/zinc/11/90/94/169119094.db2.gz QQFWHVOCHDQBJG-UHFFFAOYSA-N 0 0 179.182 1.978 10 30 ADEERN N#Cc1ccc(-c2ncc(N)cn2)cc1 32233491 169119260 /nfs/dbraw/zinc/11/92/60/169119260.db2.gz ZUHYODFJXMGYJE-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccc(C(=O)N2CCCC2)o1 306570455 169119280 /nfs/dbraw/zinc/11/92/80/169119280.db2.gz YPZLQRRFHZXRSG-UHFFFAOYSA-N 0 0 190.202 1.387 10 30 ADEERN N#Cc1ccc(-c2cccc(N)n2)nc1 72204368 169119354 /nfs/dbraw/zinc/11/93/54/169119354.db2.gz LXCQXKDEPDWJCW-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccc(-n2cncn2)cc1F 96675243 169119370 /nfs/dbraw/zinc/11/93/70/169119370.db2.gz ZOUAFGSOWUANOT-UHFFFAOYSA-N 0 0 188.165 1.278 10 30 ADEERN N#Cc1ccc(C=NO)cc1 252370163 169119373 /nfs/dbraw/zinc/11/93/73/169119373.db2.gz XUPNOABKAQYYOD-UHFFFAOYSA-N 0 0 146.149 1.366 10 30 ADEERN N#Cc1ccc(C(N)=S)cc1F 83340465 169119378 /nfs/dbraw/zinc/11/93/78/169119378.db2.gz IZOALZAXWAYAJX-UHFFFAOYSA-N 0 0 180.207 1.332 10 30 ADEERN N#Cc1ccc(-c2ccco2)nc1N 38583720 169119435 /nfs/dbraw/zinc/11/94/35/169119435.db2.gz KWHKZWCSMWEEPA-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1ccc(-c2ccc(O)cn2)nc1 72204363 169119462 /nfs/dbraw/zinc/11/94/62/169119462.db2.gz AQAACSIHEWDAJJ-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#Cc1ccc(C2CC2)nc1N 50871116 169119513 /nfs/dbraw/zinc/11/95/13/169119513.db2.gz TVZVYESMDBKZEQ-UHFFFAOYSA-N 0 0 159.192 1.413 10 30 ADEERN N#Cc1ccc(C#N)c(OC2CC2)c1 95734795 169119552 /nfs/dbraw/zinc/11/95/52/169119552.db2.gz KDBIYIVKSYWXDT-UHFFFAOYSA-N 0 0 184.198 1.971 10 30 ADEERN N#Cc1ccc(C(N)=S)cc1 83339751 169119553 /nfs/dbraw/zinc/11/95/53/169119553.db2.gz FVLBKOUQOKBIPC-UHFFFAOYSA-N 0 0 162.217 1.192 10 30 ADEERN N#Cc1ccc(C=O)cc1O 39061677 169119557 /nfs/dbraw/zinc/11/95/57/169119557.db2.gz LYZMULPTDZSDTO-UHFFFAOYSA-N 0 0 147.133 1.076 10 30 ADEERN N#Cc1ccc(-n2cnc(N)c2)cc1 72193520 169119560 /nfs/dbraw/zinc/11/95/60/169119560.db2.gz YTDYKUAWAIEEPM-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ccc(-c2noc(C=O)n2)cc1 95756730 169119565 /nfs/dbraw/zinc/11/95/65/169119565.db2.gz NWZIOSNHVLWXPL-UHFFFAOYSA-N 0 0 199.169 1.421 10 30 ADEERN N#Cc1ccc(C(=O)NC2CCC2)o1 306154111 169119567 /nfs/dbraw/zinc/11/95/67/169119567.db2.gz FVQIBDOLEKHCAN-UHFFFAOYSA-N 0 0 190.202 1.434 10 30 ADEERN N#Cc1ccc(-n2cnnc2)cc1 47852569 169119576 /nfs/dbraw/zinc/11/95/76/169119576.db2.gz BSKCKUGMHOONIR-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN N#Cc1ccc(-c2nc[nH]n2)cc1 75873062 169119591 /nfs/dbraw/zinc/11/95/91/169119591.db2.gz KCPBLTLBYXRDIG-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN N#Cc1ccc(-c2nc(C=O)n[nH]2)cc1 95756784 169119616 /nfs/dbraw/zinc/11/96/16/169119616.db2.gz NNAHDVVOVHIQJM-UHFFFAOYSA-N 0 0 198.185 1.156 10 30 ADEERN N#Cc1cc[n+]([O-])c(-c2ccccn2)c1 238809230 169119628 /nfs/dbraw/zinc/11/96/28/169119628.db2.gz NFFOWRGLYOCGHG-UHFFFAOYSA-N 0 0 197.197 1.254 10 30 ADEERN N#Cc1ccc(/C=N\O)cc1 100134126 169119637 /nfs/dbraw/zinc/11/96/37/169119637.db2.gz XUPNOABKAQYYOD-POHAHGRESA-N 0 0 146.149 1.366 10 30 ADEERN N#Cc1ccc(C=O)c(C=O)c1 39063445 169119651 /nfs/dbraw/zinc/11/96/51/169119651.db2.gz YSOLWZQAJMVDJL-UHFFFAOYSA-N 0 0 159.144 1.183 10 30 ADEERN N#Cc1ccc(-c2cc(N)ccn2)nc1 72204357 169119658 /nfs/dbraw/zinc/11/96/58/169119658.db2.gz JKGNCGZWSHTHFL-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccc(-n2ccnc2)c(N)c1 35674771 169119667 /nfs/dbraw/zinc/11/96/67/169119667.db2.gz NDWANSHPIZKVCB-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ccc(=O)n(CC2CC2)c1 306521465 169119671 /nfs/dbraw/zinc/11/96/71/169119671.db2.gz GAFMGQLTUHLDSU-UHFFFAOYSA-N 0 0 174.203 1.130 10 30 ADEERN N#Cc1ccc(-n2cccn2)c(N)c1 35674775 169119736 /nfs/dbraw/zinc/11/97/36/169119736.db2.gz YPUJFYCTFYBAJI-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ccc(-n2ccccc2=O)cc1 44460308 169119742 /nfs/dbraw/zinc/11/97/42/169119742.db2.gz YWUBPOQDSWXEOL-UHFFFAOYSA-N 0 0 196.209 1.709 10 30 ADEERN N#Cc1ccc(-c2ncccc2N)nc1 72204351 169119777 /nfs/dbraw/zinc/11/97/77/169119777.db2.gz IYHUZVVGMAOWJE-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccc(CC2OCCO2)cc1 5944764 169119790 /nfs/dbraw/zinc/11/97/90/169119790.db2.gz AWDVQUVWUODXOY-UHFFFAOYSA-N 0 0 189.214 1.474 10 30 ADEERN N#Cc1ccc(C2=NNC(=O)CC2)cc1 39645942 169119813 /nfs/dbraw/zinc/11/98/13/169119813.db2.gz GMRCFIQYISDGBE-UHFFFAOYSA-N 0 0 199.213 1.172 10 30 ADEERN N#Cc1ccc(C2CCCC2)[nH]c1=O 54079639 169119833 /nfs/dbraw/zinc/11/98/33/169119833.db2.gz ZZKRCIJRABWAID-UHFFFAOYSA-N 0 0 188.230 1.904 10 30 ADEERN N#Cc1ccc(=O)n(C2CCCC2)c1 335554675 169119845 /nfs/dbraw/zinc/11/98/45/169119845.db2.gz AZHOPDSPMMHGKP-UHFFFAOYSA-N 0 0 188.230 1.835 10 30 ADEERN N#Cc1cc[nH]c1Cl 34627030 169119851 /nfs/dbraw/zinc/11/98/51/169119851.db2.gz XXYIGGYOSAMUOG-UHFFFAOYSA-N 0 0 126.546 1.540 10 30 ADEERN N#Cc1ccc(C#N)c(C#N)c1 32191866 169119857 /nfs/dbraw/zinc/11/98/57/169119857.db2.gz RTJRHFSBKHHQEI-UHFFFAOYSA-N 0 0 153.144 1.302 10 30 ADEERN N#Cc1ccc(-c2ccc[nH]c2=O)cc1 65337666 169119876 /nfs/dbraw/zinc/11/98/76/169119876.db2.gz XSCMTQQXOHQNBL-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1ccc(C(=O)n2ccnc2)cc1 36438538 169119898 /nfs/dbraw/zinc/11/98/98/169119898.db2.gz BEMUABOKYCSGQZ-UHFFFAOYSA-N 0 0 197.197 1.443 10 30 ADEERN N#Cc1ccc(-c2cc(=O)cc[nH]2)nc1 72204356 169119909 /nfs/dbraw/zinc/11/99/09/169119909.db2.gz BTQIUEMGYGCLON-UHFFFAOYSA-N 0 0 197.197 1.309 10 30 ADEERN N#Cc1ccc(-n2nccn2)cc1 83271406 169119934 /nfs/dbraw/zinc/11/99/34/169119934.db2.gz RJFUQIYVMCVTNH-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN N#Cc1ccc(CC=O)cc1Cl 144499499 169119937 /nfs/dbraw/zinc/11/99/37/169119937.db2.gz JPMASVDFLRVTEG-UHFFFAOYSA-N 0 0 179.606 1.953 10 30 ADEERN N#Cc1ccc(C#N)c(C=O)c1 32156586 169119990 /nfs/dbraw/zinc/11/99/90/169119990.db2.gz IJRZHESCEKKNGQ-UHFFFAOYSA-N 0 0 156.144 1.242 10 30 ADEERN N#Cc1ccc(-c2ccncc2)nc1N 50871137 169120037 /nfs/dbraw/zinc/12/00/37/169120037.db2.gz QTHSNWZIQKPICO-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccc(-n2ccnc2C#N)cc1 75847128 169120046 /nfs/dbraw/zinc/12/00/46/169120046.db2.gz NJHOTISPGKGDPC-UHFFFAOYSA-N 0 0 194.197 1.616 10 30 ADEERN N#Cc1ccc(-c2cccnc2)nc1N 50871172 169120048 /nfs/dbraw/zinc/12/00/48/169120048.db2.gz BVPGHPHHXVCSCG-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccc(C(=O)NC2CC2)o1 306974115 169120064 /nfs/dbraw/zinc/12/00/64/169120064.db2.gz YCGLHTATNJBKJQ-UHFFFAOYSA-N 0 0 176.175 1.043 10 30 ADEERN N#Cc1ccc(/C=C/NC=O)cc1 169335706 169120110 /nfs/dbraw/zinc/12/01/10/169120110.db2.gz OJPFAQMECXEIJW-AATRIKPKSA-N 0 0 172.187 1.275 10 30 ADEERN N#Cc1ccc(-n2ccc(N)n2)cc1 34907425 169120130 /nfs/dbraw/zinc/12/01/30/169120130.db2.gz CYPOLFTXRQXMEN-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ccc(C2CCC2)[nH]c1=O 82399444 169120146 /nfs/dbraw/zinc/12/01/46/169120146.db2.gz ZAQBOTVFCQPRCW-UHFFFAOYSA-N 0 0 174.203 1.514 10 30 ADEERN N#Cc1ccc(-c2coc(N)n2)cc1 50266295 169120174 /nfs/dbraw/zinc/12/01/74/169120174.db2.gz RWASSTQKORFODR-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1ccc(C=O)cc1OC1CC1 95722535 169120176 /nfs/dbraw/zinc/12/01/76/169120176.db2.gz HLEQBPORDJZTCR-UHFFFAOYSA-N 0 0 187.198 1.912 10 30 ADEERN N#Cc1ccc(-c2nnc(N)o2)cc1 19385066 169120178 /nfs/dbraw/zinc/12/01/78/169120178.db2.gz GJNGMHADWMWUKC-UHFFFAOYSA-N 0 0 186.174 1.190 10 30 ADEERN N#Cc1ccc(C=O)c(OC2CC2)c1 95741399 169120224 /nfs/dbraw/zinc/12/02/24/169120224.db2.gz HSQMOBZOJOHGHP-UHFFFAOYSA-N 0 0 187.198 1.912 10 30 ADEERN N#Cc1ccc(C(N)=S)c(F)c1 83340464 169120249 /nfs/dbraw/zinc/12/02/49/169120249.db2.gz USRTUTSRLFSSNQ-UHFFFAOYSA-N 0 0 180.207 1.332 10 30 ADEERN N#Cc1ccc(-n2cc(N)cn2)cc1 35728325 169120271 /nfs/dbraw/zinc/12/02/71/169120271.db2.gz BZRBKNBPUFBOPU-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ccc(CCO)cc1Cl 146141415 169120279 /nfs/dbraw/zinc/12/02/79/169120279.db2.gz YOLOBIZABHJBJG-UHFFFAOYSA-N 0 0 181.622 1.746 10 30 ADEERN N#Cc1ccc(-c2ccc(N)nn2)cc1 50867785 169120317 /nfs/dbraw/zinc/12/03/17/169120317.db2.gz DVCCREIAFVXISF-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccc(-c2cnc(N)o2)cc1 299889185 169120380 /nfs/dbraw/zinc/12/03/80/169120380.db2.gz FRUSYBQVRSNTOY-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1ccc(-c2cc(=O)cc[nH]2)cc1 65355619 169120399 /nfs/dbraw/zinc/12/03/99/169120399.db2.gz KARZAHRBOAVRFA-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1ccc(C(=O)NCC2CC2)o1 307121344 169120432 /nfs/dbraw/zinc/12/04/32/169120432.db2.gz IZVHKJOERIKKFQ-UHFFFAOYSA-N 0 0 190.202 1.291 10 30 ADEERN N#Cc1ccc(-n2cccc2)c(N)c1 38973597 169120446 /nfs/dbraw/zinc/12/04/46/169120446.db2.gz BAZDVRVFNORIFX-UHFFFAOYSA-N 0 0 183.214 1.931 10 30 ADEERN N#Cc1ccc(-c2ccccn2)[n+]([O-])c1 238808839 169120500 /nfs/dbraw/zinc/12/05/00/169120500.db2.gz CRGPGNKBAYFHQM-UHFFFAOYSA-N 0 0 197.197 1.254 10 30 ADEERN N#Cc1ccc(-c2ccc(=O)[nH]c2)cc1 65337669 169120506 /nfs/dbraw/zinc/12/05/06/169120506.db2.gz GTBHRYGLMBAGOD-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1ccc(-c2n[nH]cc2N)cc1 42415041 169120510 /nfs/dbraw/zinc/12/05/10/169120510.db2.gz DQSJOPQXBCJGNC-UHFFFAOYSA-N 0 0 184.202 1.531 10 30 ADEERN N#Cc1ccc(C2OCCCO2)cc1 39120240 169120530 /nfs/dbraw/zinc/12/05/30/169120530.db2.gz NLGQFNUTLPSVAW-UHFFFAOYSA-N 0 0 189.214 1.994 10 30 ADEERN N#Cc1ccc(-n2cc(C=O)cn2)cc1 37065005 169120547 /nfs/dbraw/zinc/12/05/47/169120547.db2.gz CLADORFIMCHOJQ-UHFFFAOYSA-N 0 0 197.197 1.556 10 30 in-vitro ADEERN N#Cc1ccc(-c2ccc(=O)[nH]n2)cc1 36168302 169120575 /nfs/dbraw/zinc/12/05/75/169120575.db2.gz HEKNIPLMGLOMOP-UHFFFAOYSA-N 0 0 197.197 1.309 10 30 ADEERN N#Cc1ccc(-c2cc[nH]c(=O)c2)cc1 65337668 169120580 /nfs/dbraw/zinc/12/05/80/169120580.db2.gz RCIKPXKJWGMODC-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1ccc(-c2nnc(C=O)o2)cc1 95756836 169120612 /nfs/dbraw/zinc/12/06/12/169120612.db2.gz LYTMTTLOJQWGTN-UHFFFAOYSA-N 0 0 199.169 1.421 10 30 ADEERN N#Cc1ccc(=O)n(CCC2CC2)c1 306159520 169120628 /nfs/dbraw/zinc/12/06/28/169120628.db2.gz DLMXXRDUUDRMMF-UHFFFAOYSA-N 0 0 188.230 1.520 10 30 ADEERN N#Cc1ccc(-c2ccccn2)nc1N 50871132 169120639 /nfs/dbraw/zinc/12/06/39/169120639.db2.gz NHUTUFDTEYQCFP-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccc(Cc2c[nH]cn2)cc1 14979066 169120828 /nfs/dbraw/zinc/12/08/28/169120828.db2.gz HLITWGOISFFJMV-UHFFFAOYSA-N 0 0 183.214 1.872 10 30 ADEERN N#Cc1ccc(NC=O)c([N+](=O)[O-])c1 71973846 169120877 /nfs/dbraw/zinc/12/08/77/169120877.db2.gz QOBNFEIZMCEGHB-UHFFFAOYSA-N 0 0 191.146 1.035 10 30 ADEERN N#Cc1ccc(N2C[C@@H]3CCC[C@H]32)nc1 335443919 169120923 /nfs/dbraw/zinc/12/09/23/169120923.db2.gz KEXSIPIAYPQPOK-WDEREUQCSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1ccc(N)cc1OC1CC1 95736032 169120927 /nfs/dbraw/zinc/12/09/27/169120927.db2.gz ZQVXYZNZQYARIK-UHFFFAOYSA-N 0 0 174.203 1.682 10 30 ADEERN N#Cc1ccc(F)c(C(N)=S)c1 83340467 169120930 /nfs/dbraw/zinc/12/09/30/169120930.db2.gz CVIRPOLQHIPRQM-UHFFFAOYSA-N 0 0 180.207 1.332 10 30 ADEERN N#Cc1ccc(N2CCC2)c(F)c1 90563265 169120956 /nfs/dbraw/zinc/12/09/56/169120956.db2.gz GXMDUEFFKXQFDK-UHFFFAOYSA-N 0 0 176.194 1.907 10 30 ADEERN N#Cc1ccc(CN2CCCO2)cc1 306737691 169120972 /nfs/dbraw/zinc/12/09/72/169120972.db2.gz ZJNLZRCEYKXQJD-UHFFFAOYSA-N 0 0 188.230 1.696 10 30 ADEERN N#Cc1ccc(Cl)[nH]1 90484735 169120999 /nfs/dbraw/zinc/12/09/99/169120999.db2.gz IUTIGODGLLFLGH-UHFFFAOYSA-N 0 0 126.546 1.540 10 30 ADEERN N#Cc1ccc(F)c(C(=N)NO)c1 75848391 169121015 /nfs/dbraw/zinc/12/10/15/169121015.db2.gz YOIKAZIBWDUNHZ-UHFFFAOYSA-N 0 0 179.154 1.002 10 30 ADEERN N#Cc1ccc(Cl)n1O 90741667 169121172 /nfs/dbraw/zinc/12/11/72/169121172.db2.gz AZFXABNDCWDDBN-UHFFFAOYSA-N 0 0 142.545 1.250 10 30 ADEERN N#Cc1ccc(N2CC[C@H]2C2CC2)nc1 336198604 169121204 /nfs/dbraw/zinc/12/12/04/169121204.db2.gz JFKSFUZUXWALPW-NSHDSACASA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1ccc(N2C[C@@H]3CCC[C@@H]32)nc1 335443917 169121245 /nfs/dbraw/zinc/12/12/45/169121245.db2.gz KEXSIPIAYPQPOK-QWRGUYRKSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1ccc(CN2CC[C@H](F)C2)o1 335406860 169121432 /nfs/dbraw/zinc/12/14/32/169121432.db2.gz FQDNYBHEGDHJNV-QMMMGPOBSA-N 0 0 194.209 1.695 10 30 ADEERN N#Cc1ccc(CNc2cn[nH]c2)cc1 35763903 169121487 /nfs/dbraw/zinc/12/14/87/169121487.db2.gz MKVGNFLUYCAKDK-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN N#Cc1ccc(CN2CC(F)C2)s1 306724115 169121523 /nfs/dbraw/zinc/12/15/23/169121523.db2.gz HZMBIQNIKXXLDA-UHFFFAOYSA-N 0 0 196.250 1.773 10 30 ADEERN N#Cc1ccc(F)c2c(C=O)c[nH]c12 82391517 169121535 /nfs/dbraw/zinc/12/15/35/169121535.db2.gz RKPIZQIZGZPNPK-UHFFFAOYSA-N 0 0 188.161 1.991 10 30 ADEERN N#Cc1ccc(CC[N+](=O)[O-])cc1 2519163 169121717 /nfs/dbraw/zinc/12/17/17/169121717.db2.gz PAUQALQQEDHHTP-UHFFFAOYSA-N 0 0 176.175 1.377 10 30 ADEERN N#Cc1ccc(N2CC2)cc1 5161824 169121764 /nfs/dbraw/zinc/12/17/64/169121764.db2.gz DSCYYBAIFGQGAI-UHFFFAOYSA-N 0 0 144.177 1.378 10 30 ADEERN N#Cc1ccc(N2CCC2)cc1F 90567458 169121772 /nfs/dbraw/zinc/12/17/72/169121772.db2.gz GYGAZOGRBVTDQM-UHFFFAOYSA-N 0 0 176.194 1.907 10 30 ADEERN N#Cc1ccc(NCC2CC2)c(N)c1 35674309 169121807 /nfs/dbraw/zinc/12/18/07/169121807.db2.gz SXFJEFBCVGVAMO-UHFFFAOYSA-N 0 0 187.246 1.962 10 30 ADEERN N#Cc1ccc(N2C[C@H]3CCC[C@@H]32)nc1 335443915 169121842 /nfs/dbraw/zinc/12/18/42/169121842.db2.gz KEXSIPIAYPQPOK-MNOVXSKESA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1ccc(CN2CC(F)C2)cc1 335147024 169121909 /nfs/dbraw/zinc/12/19/09/169121909.db2.gz IZTWTQOQWHKDNG-UHFFFAOYSA-N 0 0 190.221 1.712 10 30 ADEERN N#Cc1ccc(N2CCC(O)CC2)o1 83341749 169121982 /nfs/dbraw/zinc/12/19/82/169121982.db2.gz SDVQAQKWDMAHNP-UHFFFAOYSA-N 0 0 192.218 1.112 10 30 ADEERN N#Cc1ccc(CN2CC[C@@H](F)C2)o1 335406859 169122000 /nfs/dbraw/zinc/12/20/00/169122000.db2.gz FQDNYBHEGDHJNV-MRVPVSSYSA-N 0 0 194.209 1.695 10 30 ADEERN N#Cc1ccc(N)c2nccnc12 39134437 169122028 /nfs/dbraw/zinc/12/20/28/169122028.db2.gz YUMURHUSNTYHGT-UHFFFAOYSA-N 0 0 170.175 1.084 10 30 ADEERN N#Cc1ccc(N2C[C@H]3CCC[C@H]32)nc1 335443913 169122052 /nfs/dbraw/zinc/12/20/52/169122052.db2.gz KEXSIPIAYPQPOK-GHMZBOCLSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1ccc(N2CCC[C@@H](O)C2)o1 83341751 169122103 /nfs/dbraw/zinc/12/21/03/169122103.db2.gz KUDRYXBFJZAWEZ-MRVPVSSYSA-N 0 0 192.218 1.112 10 30 ADEERN N#Cc1ccc(F)c(O)c1O 39088550 169122145 /nfs/dbraw/zinc/12/21/45/169122145.db2.gz JLPFNWOPTVOKLF-UHFFFAOYSA-N 0 0 153.112 1.109 10 30 ADEERN N#Cc1ccc(N2CCCN2)cc1 306876717 169122201 /nfs/dbraw/zinc/12/22/01/169122201.db2.gz BUFBAUNENZEBOD-UHFFFAOYSA-N 0 0 173.219 1.273 10 30 ADEERN N#Cc1ccc(N2CCCN2)c(F)c1 307397908 169122242 /nfs/dbraw/zinc/12/22/42/169122242.db2.gz XGJMPXNSZWUJFE-UHFFFAOYSA-N 0 0 191.209 1.412 10 30 ADEERN N#Cc1ccc(N2CCC[C@H](O)C2)o1 83341750 169122280 /nfs/dbraw/zinc/12/22/80/169122280.db2.gz KUDRYXBFJZAWEZ-QMMMGPOBSA-N 0 0 192.218 1.112 10 30 ADEERN N#Cc1ccc(N2CCC(=O)C2)cc1 77272731 169122287 /nfs/dbraw/zinc/12/22/87/169122287.db2.gz BRGLCXYJVSERDW-UHFFFAOYSA-N 0 0 186.214 1.337 10 30 ADEERN N#Cc1ccc(NC2COC2)cc1 8699810 169122289 /nfs/dbraw/zinc/12/22/89/169122289.db2.gz FEVOVSQTGGOXJY-UHFFFAOYSA-N 0 0 174.203 1.369 10 30 ADEERN N#Cc1ccc(CN2CC(F)C2)o1 307142597 169122303 /nfs/dbraw/zinc/12/23/03/169122303.db2.gz KHISSFABHJBIFW-UHFFFAOYSA-N 0 0 180.182 1.305 10 30 ADEERN N#Cc1ccc(N2CC[C@@H]2C2CC2)nc1 336198603 169122386 /nfs/dbraw/zinc/12/23/86/169122386.db2.gz JFKSFUZUXWALPW-LLVKDONJSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1ccc(NCCF)nc1 306367335 169122635 /nfs/dbraw/zinc/12/26/35/169122635.db2.gz HLCWRSGIGNVUAF-UHFFFAOYSA-N 0 0 165.171 1.335 10 30 ADEERN N#Cc1ccc(NCc2ncc[nH]2)cc1 49714577 169122655 /nfs/dbraw/zinc/12/26/55/169122655.db2.gz DAWVDDTTWFRJIX-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN N#Cc1ccc([O-])c([C@@H]2CCC[NH2+]2)c1 72201574 169122684 /nfs/dbraw/zinc/12/26/84/169122684.db2.gz VVCNQONUATXLFG-JTQLQIEISA-N 0 0 188.230 1.688 10 30 ADEERN N#Cc1ccc(O)c(OC2CC2)c1 34582974 169122686 /nfs/dbraw/zinc/12/26/86/169122686.db2.gz OFMNFPPKAMPMGL-UHFFFAOYSA-N 0 0 175.187 1.805 10 30 ADEERN N#Cc1ccc(Nc2c[nH]nn2)cc1 75576837 169122690 /nfs/dbraw/zinc/12/26/90/169122690.db2.gz ULKIPXWUIFLBJQ-UHFFFAOYSA-N 0 0 185.190 1.420 10 30 ADEERN N#Cc1ccc(NCc2cn[nH]c2)cc1 38006660 169122710 /nfs/dbraw/zinc/12/27/10/169122710.db2.gz GFGFIILOIPFURL-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN N#Cc1ccc(N[C@@H]2C[C@H]2CO)cc1 306735148 169122750 /nfs/dbraw/zinc/12/27/50/169122750.db2.gz VSYPJAPYNYXAOQ-GXSJLCMTSA-N 0 0 188.230 1.351 10 30 ADEERN N#Cc1ccc(N[C@@H]2CC23CC3)cn1 335105332 169122763 /nfs/dbraw/zinc/12/27/63/169122763.db2.gz OFSOODDNJYIPDD-SNVBAGLBSA-N 0 0 185.230 1.918 10 30 ADEERN N#Cc1ccc(NCc2cn[nH]c2)nc1 38006580 169122768 /nfs/dbraw/zinc/12/27/68/169122768.db2.gz LJBAONLNFMMKSV-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN N#Cc1ccc(NCc2c[nH]cn2)cc1 54763311 169122846 /nfs/dbraw/zinc/12/28/46/169122846.db2.gz HFLFGYXAQBFPAA-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN N#Cc1ccc(NCc2nc[nH]n2)cc1 37920163 169122860 /nfs/dbraw/zinc/12/28/60/169122860.db2.gz IZLJOTJXUPULTF-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN N#Cc1ccc(N[C@H]2CC23CC3)cn1 335105331 169122958 /nfs/dbraw/zinc/12/29/58/169122958.db2.gz OFSOODDNJYIPDD-JTQLQIEISA-N 0 0 185.230 1.918 10 30 ADEERN N#Cc1ccc(N[C@@H]2CC[C@H]2O)cc1 306289410 169123008 /nfs/dbraw/zinc/12/30/08/169123008.db2.gz OJPLMXOSBJGJER-GHMZBOCLSA-N 0 0 188.230 1.493 10 30 ADEERN N#Cc1ccc([O-])c([C@H]2CCC[NH2+]2)c1 72201575 169123024 /nfs/dbraw/zinc/12/30/24/169123024.db2.gz VVCNQONUATXLFG-SNVBAGLBSA-N 0 0 188.230 1.688 10 30 ADEERN N#Cc1ccc2c(c1)C[NH2+]C[C@@H](F)C2 13863738 169123234 /nfs/dbraw/zinc/12/32/34/169123234.db2.gz HXTCAQXMLDUMKQ-NSHDSACASA-N 0 0 190.221 1.542 10 30 ADEERN N#Cc1ccc2c(c1)C[NH2+]C[C@H](F)C2 13863739 169123256 /nfs/dbraw/zinc/12/32/56/169123256.db2.gz HXTCAQXMLDUMKQ-LLVKDONJSA-N 0 0 190.221 1.542 10 30 ADEERN N#Cc1ccc2c(c1)CC[C@H](CO)C2 34069629 169123262 /nfs/dbraw/zinc/12/32/62/169123262.db2.gz HYOCUTZBFHXLKW-JTQLQIEISA-N 0 0 187.242 1.655 10 30 ADEERN N#Cc1ccc2c(c1)CCOC2 82405534 169123267 /nfs/dbraw/zinc/12/32/67/169123267.db2.gz UKBKTFLAEDANLQ-UHFFFAOYSA-N 0 0 159.188 1.631 10 30 ADEERN N#Cc1ccc2c(c1)CC[C@H](O)C2 222936432 169123269 /nfs/dbraw/zinc/12/32/69/169123269.db2.gz HMAFBYLDRBZWNP-NSHDSACASA-N 0 0 173.215 1.408 10 30 ADEERN N#Cc1ccc2c(c1)CC[C@@H](CO)C2 34069630 169123279 /nfs/dbraw/zinc/12/32/79/169123279.db2.gz HYOCUTZBFHXLKW-SNVBAGLBSA-N 0 0 187.242 1.655 10 30 ADEERN N#Cc1ccc2c(c1)CC[C@@H](O)C2 222936495 169123304 /nfs/dbraw/zinc/12/33/04/169123304.db2.gz HMAFBYLDRBZWNP-LLVKDONJSA-N 0 0 173.215 1.408 10 30 ADEERN N#Cc1ccc2c(c1)/C(=C/C(N)=O)CC2 27329764 169123329 /nfs/dbraw/zinc/12/33/29/169123329.db2.gz FGAXUBFHNQVJIY-UXBLZVDNSA-N 0 0 198.225 1.373 10 30 ADEERN N#Cc1ccc2c(c1)CC(=O)CO2 95756551 169123396 /nfs/dbraw/zinc/12/33/96/169123396.db2.gz JJDBEBLIZYOGCY-UHFFFAOYSA-N 0 0 173.171 1.062 10 30 ADEERN N#Cc1ccc2c(c1)CC(=O)C2 200133363 169123490 /nfs/dbraw/zinc/12/34/90/169123490.db2.gz MVLRFKCZVFWKPR-UHFFFAOYSA-N 0 0 157.172 1.226 10 30 ADEERN N#Cc1ccc2c(c1)CC(=O)CC2 145537297 169123501 /nfs/dbraw/zinc/12/35/01/169123501.db2.gz PBMPNNKDJPQRGK-UHFFFAOYSA-N 0 0 171.199 1.616 10 30 ADEERN N#Cc1cccc(NCCCO)c1 43444134 169123669 /nfs/dbraw/zinc/12/36/69/169123669.db2.gz IHPCVTYPMTVBND-UHFFFAOYSA-N 0 0 176.219 1.353 10 30 ADEERN N#Cc1cccc(N)c1OC1CC1 95736197 169123673 /nfs/dbraw/zinc/12/36/73/169123673.db2.gz RZNZWDFHYQQWIS-UHFFFAOYSA-N 0 0 174.203 1.682 10 30 ADEERN N#Cc1cccc(CN2CC(F)C2)c1 335996459 169123696 /nfs/dbraw/zinc/12/36/96/169123696.db2.gz PNLUPYJNAYYOIO-UHFFFAOYSA-N 0 0 190.221 1.712 10 30 ADEERN N#Cc1cccc(N2C[C@@H]3CCC[C@H]32)n1 334166763 169123732 /nfs/dbraw/zinc/12/37/32/169123732.db2.gz AFEHSOLJQOTUQK-GXSJLCMTSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccc(/C=C/[N+](=O)[O-])c1 2519267 169123819 /nfs/dbraw/zinc/12/38/19/169123819.db2.gz CDJHTQWXSZMZNZ-SNAWJCMRSA-N 0 0 174.159 1.806 10 30 ADEERN N#Cc1cccc(C#N)c1[N+](=O)[O-] 32914683 169123821 /nfs/dbraw/zinc/12/38/21/169123821.db2.gz CODNNHCWSWXSFO-UHFFFAOYSA-N 0 0 173.131 1.338 10 30 in-vitro ADEERN N#Cc1cccc(N2C[C@H]3CCC[C@@H]32)n1 334166783 169123851 /nfs/dbraw/zinc/12/38/51/169123851.db2.gz AFEHSOLJQOTUQK-KOLCDFICSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccc(NC=O)c1 35027851 169123900 /nfs/dbraw/zinc/12/39/00/169123900.db2.gz HIZXLNAJYLZOEJ-UHFFFAOYSA-N 0 0 146.149 1.127 10 30 ADEERN N#Cc1cccc(N2CCC(=O)C2)c1 77272721 169123931 /nfs/dbraw/zinc/12/39/31/169123931.db2.gz QSQHLRMKMLMKAU-UHFFFAOYSA-N 0 0 186.214 1.337 10 30 ADEERN N#Cc1cccc(CN2CCCO2)c1 306226069 169123934 /nfs/dbraw/zinc/12/39/34/169123934.db2.gz VPRWKOCBUXWBRY-UHFFFAOYSA-N 0 0 188.230 1.696 10 30 ADEERN N#Cc1cccc(N2CC[C@H](O)C2)c1 77274062 169124003 /nfs/dbraw/zinc/12/40/03/169124003.db2.gz JEDWMFFEVJXWRE-NSHDSACASA-N 0 0 188.230 1.129 10 30 ADEERN N#Cc1cccc(N[C@@H]2CC23CC3)n1 335105543 169124094 /nfs/dbraw/zinc/12/40/94/169124094.db2.gz RGXJWNIYLHGEFI-SECBINFHSA-N 0 0 185.230 1.918 10 30 ADEERN N#Cc1cccc(/C=C/C(N)=O)c1 36964999 169124098 /nfs/dbraw/zinc/12/40/98/169124098.db2.gz BTIFFNKXQSCYJY-SNAWJCMRSA-N 0 0 172.187 1.057 10 30 ADEERN N#Cc1cccc(NCCCCO)c1 43445368 169124106 /nfs/dbraw/zinc/12/41/06/169124106.db2.gz SKIDGYGFSDNHLC-UHFFFAOYSA-N 0 0 190.246 1.743 10 30 ADEERN N#Cc1cccc(CNc2cn[nH]c2)c1 35763992 169124130 /nfs/dbraw/zinc/12/41/30/169124130.db2.gz OVBWYLTZVZMFEA-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN N#Cc1cccc(N2C[C@@H]3CCC[C@@H]32)n1 334166785 169124145 /nfs/dbraw/zinc/12/41/45/169124145.db2.gz AFEHSOLJQOTUQK-ONGXEEELSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccc(C2OCCCO2)c1 39120289 169124186 /nfs/dbraw/zinc/12/41/86/169124186.db2.gz AMEPOOHICAMGGM-UHFFFAOYSA-N 0 0 189.214 1.994 10 30 ADEERN N#Cc1cccc(C=O)c1OC1CC1 95725056 169124236 /nfs/dbraw/zinc/12/42/36/169124236.db2.gz BEORDSIELLZWPT-UHFFFAOYSA-N 0 0 187.198 1.912 10 30 ADEERN N#Cc1cccc(OCC=O)c1 50160784 169124238 /nfs/dbraw/zinc/12/42/38/169124238.db2.gz PTLAQPFTXGCFHO-UHFFFAOYSA-N 0 0 161.160 1.136 10 30 ADEERN N#Cc1cccc(C#CCCO)c1 37470425 169124262 /nfs/dbraw/zinc/12/42/62/169124262.db2.gz RFHXWQVFNSBTKQ-UHFFFAOYSA-N 0 0 171.199 1.292 10 30 ADEERN N#Cc1cccc(OC2CC2)c1C=O 95738231 169124274 /nfs/dbraw/zinc/12/42/74/169124274.db2.gz CSYZFKDSFHSMDW-UHFFFAOYSA-N 0 0 187.198 1.912 10 30 ADEERN N#Cc1cccc([C@H]2CCC[NH2+]2)c1[O-] 72201573 169124295 /nfs/dbraw/zinc/12/42/95/169124295.db2.gz QVVARVQCUDYDKQ-SNVBAGLBSA-N 0 0 188.230 1.688 10 30 ADEERN N#Cc1cccc(/C=C/CO)c1 34139673 169124324 /nfs/dbraw/zinc/12/43/24/169124324.db2.gz CQSSVMSICMOSNU-GORDUTHDSA-N 0 0 159.188 1.564 10 30 ADEERN N#Cc1cccc([C@@H]2CCC[NH2+]2)c1[O-] 72201572 169124338 /nfs/dbraw/zinc/12/43/38/169124338.db2.gz QVVARVQCUDYDKQ-JTQLQIEISA-N 0 0 188.230 1.688 10 30 ADEERN N#Cc1cccc(NCCF)n1 306267362 169124350 /nfs/dbraw/zinc/12/43/50/169124350.db2.gz IJQNYQMUWXRDRO-UHFFFAOYSA-N 0 0 165.171 1.335 10 30 ADEERN N#Cc1cccc(N[C@H]2CC23CC3)n1 335105544 169124408 /nfs/dbraw/zinc/12/44/08/169124408.db2.gz RGXJWNIYLHGEFI-VIFPVBQESA-N 0 0 185.230 1.918 10 30 ADEERN N#Cc1cccc(-n2ccnn2)c1 83271408 169124440 /nfs/dbraw/zinc/12/44/40/169124440.db2.gz KQPSESCHWZAREC-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN N#Cc1cccc([C@H](C#N)NC2CC2)c1 36924829 169124490 /nfs/dbraw/zinc/12/44/90/169124490.db2.gz ANCGLRCLGZFVHA-LBPRGKRZSA-N 0 0 197.241 1.875 10 30 ADEERN N#Cc1cccc(OC2CC2)c1C#N 95736208 169124520 /nfs/dbraw/zinc/12/45/20/169124520.db2.gz KOGWODPRTHFUBS-UHFFFAOYSA-N 0 0 184.198 1.971 10 30 ADEERN N#Cc1cccc([C@@H](C#N)NC2CC2)c1 36924828 169124540 /nfs/dbraw/zinc/12/45/40/169124540.db2.gz ANCGLRCLGZFVHA-GFCCVEGCSA-N 0 0 197.241 1.875 10 30 ADEERN N#Cc1cccc(N2CC[C@@H](O)C2)c1 77274067 169124574 /nfs/dbraw/zinc/12/45/74/169124574.db2.gz JEDWMFFEVJXWRE-LLVKDONJSA-N 0 0 188.230 1.129 10 30 ADEERN N#Cc1cccc(CC2OCCO2)c1 5944145 169124745 /nfs/dbraw/zinc/12/47/45/169124745.db2.gz LJJPYFFKLIOOFR-UHFFFAOYSA-N 0 0 189.214 1.474 10 30 ADEERN N#Cc1cccc(C#N)c1OC1CC1 95734806 169124751 /nfs/dbraw/zinc/12/47/51/169124751.db2.gz FBFHYXTVBNRCGF-UHFFFAOYSA-N 0 0 184.198 1.971 10 30 ADEERN N#Cc1cccc(Cn2ccc(N)n2)c1 37418640 169124780 /nfs/dbraw/zinc/12/47/80/169124780.db2.gz GFDCKLOJRXMYGE-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN N#Cc1cccc([C@H]2CC(=O)N2)c1 44257093 169124783 /nfs/dbraw/zinc/12/47/83/169124783.db2.gz YWWKMOMQNKSYQT-SECBINFHSA-N 0 0 172.187 1.119 10 30 ADEERN N#Cc1cccc(C#N)c1NCCF 307059253 169124790 /nfs/dbraw/zinc/12/47/90/169124790.db2.gz BYLRKOSEJOMQPU-UHFFFAOYSA-N 0 0 189.193 1.811 10 30 ADEERN N#Cc1cccc([C@@H]2CC(=O)N2)c1 44257089 169124796 /nfs/dbraw/zinc/12/47/96/169124796.db2.gz YWWKMOMQNKSYQT-VIFPVBQESA-N 0 0 172.187 1.119 10 30 ADEERN N#Cc1cccc(N2C[C@H]3CCC[C@H]32)n1 334166784 169124799 /nfs/dbraw/zinc/12/47/99/169124799.db2.gz AFEHSOLJQOTUQK-MWLCHTKSSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccc(Cn2cc(N)cn2)c1 19810492 169124833 /nfs/dbraw/zinc/12/48/33/169124833.db2.gz DSBXCIXDUULTMD-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN N#Cc1cccc(N2CC[C@H]2C2CC2)n1 336198690 169124854 /nfs/dbraw/zinc/12/48/54/169124854.db2.gz OBNYZLQYHLVFNO-NSHDSACASA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccc(N2CC[C@@H]2C2CC2)n1 336198683 169124902 /nfs/dbraw/zinc/12/49/02/169124902.db2.gz OBNYZLQYHLVFNO-LLVKDONJSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccc(Cc2c[nH]cn2)c1 14979035 169124946 /nfs/dbraw/zinc/12/49/46/169124946.db2.gz YMVDRTGZDZIUGC-UHFFFAOYSA-N 0 0 183.214 1.872 10 30 ADEERN N#Cc1cccc(O)c1C=O 85344381 169124978 /nfs/dbraw/zinc/12/49/78/169124978.db2.gz RQASCLZFRHHCEN-UHFFFAOYSA-N 0 0 147.133 1.076 10 30 ADEERN N#Cc1cccc(/C=C\[N+](=O)[O-])c1 141614759 169124995 /nfs/dbraw/zinc/12/49/95/169124995.db2.gz CDJHTQWXSZMZNZ-PLNGDYQASA-N 0 0 174.159 1.806 10 30 ADEERN N#Cc1cccc(-n2nccc2N)c1 35779178 169125018 /nfs/dbraw/zinc/12/50/18/169125018.db2.gz GYYGJBQLSDONSF-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1cccc(Cn2cnnc2)c1 51668099 169125030 /nfs/dbraw/zinc/12/50/30/169125030.db2.gz UZBOGFMXNUIVOB-UHFFFAOYSA-N 0 0 184.202 1.198 10 30 ADEERN N#Cc1cccc2c1OCC[C@@H]2CO 146113515 169125276 /nfs/dbraw/zinc/12/52/76/169125276.db2.gz YZFMHNXIQXFEOR-SECBINFHSA-N 0 0 189.214 1.417 10 30 ADEERN N#Cc1ccccc1-n1ccnc1C#N 75847170 169125287 /nfs/dbraw/zinc/12/52/87/169125287.db2.gz MBFCWYHKHUZMIX-UHFFFAOYSA-N 0 0 194.197 1.616 10 30 ADEERN N#Cc1cccc2c1COC[C@H]2C=O 146265091 169125308 /nfs/dbraw/zinc/12/53/08/169125308.db2.gz GNMMCRYLXBHDRG-SECBINFHSA-N 0 0 187.198 1.371 10 30 ADEERN N#Cc1cccc2c1CC[C@H]2C=O 113515554 169125330 /nfs/dbraw/zinc/12/53/30/169125330.db2.gz FOWKAELGOOICFQ-VIFPVBQESA-N 0 0 171.199 1.787 10 30 ADEERN N#Cc1ccccc1-n1ccc(N)n1 40516817 169125339 /nfs/dbraw/zinc/12/53/39/169125339.db2.gz PYKDIBUDLWQDKM-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ccccc1-c1cnc(N)o1 299889175 169125359 /nfs/dbraw/zinc/12/53/59/169125359.db2.gz FMGWCWXSRRYBTD-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1cccc2cc(C(N)=O)[nH]c12 299889340 169125366 /nfs/dbraw/zinc/12/53/66/169125366.db2.gz HYFNKJIYCLQTMH-UHFFFAOYSA-N 0 0 185.186 1.138 10 30 ADEERN N#Cc1cccc2ccnc(C#N)c12 82766667 169125383 /nfs/dbraw/zinc/12/53/83/169125383.db2.gz OLARKOSIKICFLS-UHFFFAOYSA-N 0 0 179.182 1.978 10 30 ADEERN N#Cc1ccccc1/C=C/[N+](=O)[O-] 2519266 169125393 /nfs/dbraw/zinc/12/53/93/169125393.db2.gz RIULDJYUSKMRIZ-AATRIKPKSA-N 0 0 174.159 1.806 10 30 ADEERN N#Cc1cccc2cnncc12 257948993 169125401 /nfs/dbraw/zinc/12/54/01/169125401.db2.gz FLHOYQCMKVHSMB-UHFFFAOYSA-N 0 0 155.160 1.501 10 30 ADEERN N#Cc1cccc2nc(CN)oc12 95756867 169125414 /nfs/dbraw/zinc/12/54/14/169125414.db2.gz WKFHQJAIHQINDM-UHFFFAOYSA-N 0 0 173.175 1.158 10 30 ADEERN N#Cc1cccc2c1OCC[C@H]2C=O 145742932 169125429 /nfs/dbraw/zinc/12/54/29/169125429.db2.gz KPAZJMFIRCOXRW-VIFPVBQESA-N 0 0 187.198 1.623 10 30 ADEERN N#Cc1ccccc1-n1cc(N)cn1 40516440 169125447 /nfs/dbraw/zinc/12/54/47/169125447.db2.gz QMNYUURQHNJNAP-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ccccc1-n1cnnc1 20494600 169125458 /nfs/dbraw/zinc/12/54/58/169125458.db2.gz HETMGRVRXBYCOT-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN N#Cc1ccccc1-n1cncn1 20077390 169125465 /nfs/dbraw/zinc/12/54/65/169125465.db2.gz QDKLDQVVRXDJML-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN N#Cc1ccccc1-c1cccc(=O)[nH]1 96311783 169125509 /nfs/dbraw/zinc/12/55/09/169125509.db2.gz BOJCQBAAGISDMJ-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1cccc2c1C(=O)N=C2 85345484 169125514 /nfs/dbraw/zinc/12/55/14/169125514.db2.gz IJIUIHSUTGWACF-UHFFFAOYSA-N 0 0 156.144 1.131 10 30 ADEERN N#Cc1ccccc1-c1ccc(=O)[nH]c1 96312007 169125551 /nfs/dbraw/zinc/12/55/51/169125551.db2.gz OZPOPCITCYEPMX-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1cccc2cc[nH]c(=O)c12 82767303 169125569 /nfs/dbraw/zinc/12/55/69/169125569.db2.gz FKOHOLFHSIBFCC-UHFFFAOYSA-N 0 0 170.171 1.400 10 30 ADEERN N#Cc1cccc2nccnc12 32156923 169125592 /nfs/dbraw/zinc/12/55/92/169125592.db2.gz CHZUFBQNUNLUAO-UHFFFAOYSA-N 0 0 155.160 1.501 10 30 ADEERN N#Cc1cccc2c(C#N)nccc12 82766631 169125603 /nfs/dbraw/zinc/12/56/03/169125603.db2.gz KPEYLKCUIVUIES-UHFFFAOYSA-N 0 0 179.182 1.978 10 30 ADEERN N#Cc1cccc2c1CCOC2 83269318 169125607 /nfs/dbraw/zinc/12/56/07/169125607.db2.gz BQYBMXMACJBEII-UHFFFAOYSA-N 0 0 159.188 1.631 10 30 ADEERN N#Cc1cccc2c1NC(=O)CC2 83271926 169125628 /nfs/dbraw/zinc/12/56/28/169125628.db2.gz HOMKEXRXVIHDFM-UHFFFAOYSA-N 0 0 172.187 1.443 10 30 ADEERN N#Cc1cccc2c1CC[C@@H]2C=O 113515556 169125635 /nfs/dbraw/zinc/12/56/35/169125635.db2.gz FOWKAELGOOICFQ-SECBINFHSA-N 0 0 171.199 1.787 10 30 ADEERN N#Cc1cccc2cc(C=O)[nH]c12 257933263 169125665 /nfs/dbraw/zinc/12/56/65/169125665.db2.gz AYINIWNGXJCFMQ-UHFFFAOYSA-N 0 0 170.171 1.852 10 30 ADEERN N#Cc1cccc2c1CCO[C@H]2CO 113515102 169125690 /nfs/dbraw/zinc/12/56/90/169125690.db2.gz ZHFUZPLTFSMRQQ-NSHDSACASA-N 0 0 189.214 1.164 10 30 ADEERN N#Cc1ccccc1-n1cnc(N)c1 72193516 169125706 /nfs/dbraw/zinc/12/57/06/169125706.db2.gz YZEATOWNMXILMA-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1cccc2nc(C=O)oc12 95756862 169125722 /nfs/dbraw/zinc/12/57/22/169125722.db2.gz LLBRKOHJRIJEAW-UHFFFAOYSA-N 0 0 172.143 1.512 10 30 ADEERN N#Cc1cccc2c1CCO[C@@H]2CO 113515104 169125757 /nfs/dbraw/zinc/12/57/57/169125757.db2.gz ZHFUZPLTFSMRQQ-LLVKDONJSA-N 0 0 189.214 1.164 10 30 ADEERN N#Cc1cccc2cc(CO)[nH]c12 260270248 169125825 /nfs/dbraw/zinc/12/58/25/169125825.db2.gz ZPLTZMHJHHGGPE-UHFFFAOYSA-N 0 0 172.187 1.532 10 30 ADEERN N#Cc1cccc2[nH]c(C(N)=O)cc12 299890373 169125838 /nfs/dbraw/zinc/12/58/38/169125838.db2.gz YMKVMQCIVTYKNZ-UHFFFAOYSA-N 0 0 185.186 1.138 10 30 ADEERN N#Cc1cccc2c1CCO[C@@H]2C=O 113513573 169125841 /nfs/dbraw/zinc/12/58/41/169125841.db2.gz FLQFSJSFPZZBPV-LLVKDONJSA-N 0 0 187.198 1.371 10 30 ADEERN N#Cc1cccc2[nH]c(CO)cc12 260254460 169125856 /nfs/dbraw/zinc/12/58/56/169125856.db2.gz YSHAUGSTOFVJID-UHFFFAOYSA-N 0 0 172.187 1.532 10 30 ADEERN N#Cc1ccccc1/C=C/CO 34288027 169125865 /nfs/dbraw/zinc/12/58/65/169125865.db2.gz OTXGWOCRXCPQRY-ZZXKWVIFSA-N 0 0 159.188 1.564 10 30 ADEERN N#Cc1cccc2c1C[C@H](O)C2 39318229 169125872 /nfs/dbraw/zinc/12/58/72/169125872.db2.gz IQDXRMWGBIMDLP-SECBINFHSA-N 0 0 159.188 1.018 10 30 ADEERN N#Cc1cccc2c1OCC[C@@H]2C=O 145743108 169125922 /nfs/dbraw/zinc/12/59/22/169125922.db2.gz KPAZJMFIRCOXRW-SECBINFHSA-N 0 0 187.198 1.623 10 30 ADEERN N#Cc1cccc2c1COC[C@@H]2C=O 146265286 169125925 /nfs/dbraw/zinc/12/59/25/169125925.db2.gz GNMMCRYLXBHDRG-VIFPVBQESA-N 0 0 187.198 1.371 10 30 ADEERN N#Cc1cccc2c1C[C@@H](O)C2 39318230 169125975 /nfs/dbraw/zinc/12/59/75/169125975.db2.gz IQDXRMWGBIMDLP-VIFPVBQESA-N 0 0 159.188 1.018 10 30 ADEERN N#Cc1ccccc1-c1c[nH]cn1 34087576 169126060 /nfs/dbraw/zinc/12/60/60/169126060.db2.gz VLZVOVPCVZUMGD-UHFFFAOYSA-N 0 0 169.187 1.948 10 30 ADEERN N#Cc1cccc2c1OCC[C@H]2CO 146113328 169126080 /nfs/dbraw/zinc/12/60/80/169126080.db2.gz YZFMHNXIQXFEOR-VIFPVBQESA-N 0 0 189.214 1.417 10 30 ADEERN N#Cc1cccc2c1CCN2CCF 335435451 169126087 /nfs/dbraw/zinc/12/60/87/169126087.db2.gz IDEJITLFPYAHLO-UHFFFAOYSA-N 0 0 190.221 1.890 10 30 ADEERN N#Cc1cccc2c1ccn2N 35323050 169126109 /nfs/dbraw/zinc/12/61/09/169126109.db2.gz GHEUKYWJNDFABI-UHFFFAOYSA-N 0 0 157.176 1.227 10 30 ADEERN N#Cc1cccc2ccc(C=O)nc12 1526635 169126126 /nfs/dbraw/zinc/12/61/26/169126126.db2.gz LIRNSUJNGLTSMT-UHFFFAOYSA-N 0 0 182.182 1.919 10 30 ADEERN N#Cc1cccc2c1CCO[C@H]2C=O 113513570 169126136 /nfs/dbraw/zinc/12/61/36/169126136.db2.gz FLQFSJSFPZZBPV-NSHDSACASA-N 0 0 187.198 1.371 10 30 ADEERN N#Cc1ccccc1-n1ccnn1 39397532 169126193 /nfs/dbraw/zinc/12/61/93/169126193.db2.gz BXMZXSVBWGMYMV-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN N#Cc1cccc2c(N)onc12 196106875 169126215 /nfs/dbraw/zinc/12/62/15/169126215.db2.gz MQNCBJWHOWYWBS-UHFFFAOYSA-N 0 0 159.148 1.282 10 30 ADEERN N#Cc1cccc2c1COCC2 83269319 169126219 /nfs/dbraw/zinc/12/62/19/169126219.db2.gz WYWUIYMLVFQUCU-UHFFFAOYSA-N 0 0 159.188 1.631 10 30 ADEERN N#Cc1ccncc1NCc1ncc[nH]1 83343130 169126365 /nfs/dbraw/zinc/12/63/65/169126365.db2.gz LLAITOINBSPYBI-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN N#Cc1cccnc1-c1cc(N)ccn1 72204386 169126419 /nfs/dbraw/zinc/12/64/19/169126419.db2.gz ICCXCEXQQVWURM-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccnc(NCc2cn[nH]c2)c1 38006614 169126428 /nfs/dbraw/zinc/12/64/28/169126428.db2.gz JHIBSNKIJQTGRU-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN N#Cc1ccnc2c(N)c[nH]c12 44713027 169126458 /nfs/dbraw/zinc/12/64/58/169126458.db2.gz ZXMAQTZRTCYBPE-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 in-vitro ADEERN N#Cc1ccnc(C=O)c1OC1CC1 95741795 169126466 /nfs/dbraw/zinc/12/64/66/169126466.db2.gz OCJBQJNFLZVHSF-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1ccn(CCC2(O)CC2)c1 307642762 169126483 /nfs/dbraw/zinc/12/64/83/169126483.db2.gz KOMLZKKNYNIEEQ-UHFFFAOYSA-N 0 0 176.219 1.275 10 30 ADEERN N#Cc1ccnc2nc(N)sc12 89229460 169126494 /nfs/dbraw/zinc/12/64/94/169126494.db2.gz LQJHXXIGMKTOMX-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN N#Cc1cccnc1N1CC[C@H]1C1CC1 336198639 169126500 /nfs/dbraw/zinc/12/65/00/169126500.db2.gz MBPHYYADLMVDLN-NSHDSACASA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccnc1N[C@@H]1CC12CC2 335103552 169126522 /nfs/dbraw/zinc/12/65/22/169126522.db2.gz DRQDRMBROLOIBY-SECBINFHSA-N 0 0 185.230 1.918 10 30 ADEERN N#Cc1ccncc1N=[N+]=[N-] 34598999 169126571 /nfs/dbraw/zinc/12/65/71/169126571.db2.gz HLDCZUKUXOHBIH-UHFFFAOYSA-N 0 0 145.125 1.895 10 30 ADEERN N#Cc1ccn2nc(C3CC3)nc2c1 82750025 169126577 /nfs/dbraw/zinc/12/65/77/169126577.db2.gz PAGWBCNPKNSYLO-UHFFFAOYSA-N 0 0 184.202 1.478 10 30 ADEERN N#Cc1ccnc(C#N)c1OC1CC1 95734808 169126664 /nfs/dbraw/zinc/12/66/64/169126664.db2.gz VHAZKIGLRLUGAA-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1ccn2c(C=O)cnc2c1 89202139 169126705 /nfs/dbraw/zinc/12/67/05/169126705.db2.gz OUZGXCMVWSCDFQ-UHFFFAOYSA-N 0 0 171.159 1.018 10 30 ADEERN N#Cc1cccn2c(C=O)cnc12 89202290 169126708 /nfs/dbraw/zinc/12/67/08/169126708.db2.gz OWGHKKWHLGSKLE-UHFFFAOYSA-N 0 0 171.159 1.018 10 30 ADEERN N#Cc1ccncc1NCCF 306875397 169126744 /nfs/dbraw/zinc/12/67/44/169126744.db2.gz AVKKKFLGSATRRM-UHFFFAOYSA-N 0 0 165.171 1.335 10 30 ADEERN N#Cc1cccnc1-c1cncc(N)c1 91366342 169126766 /nfs/dbraw/zinc/12/67/66/169126766.db2.gz SGKPFZGNCGCYNY-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1cccn2c(Cl)cnc12 89202271 169126778 /nfs/dbraw/zinc/12/67/78/169126778.db2.gz YXVCKWTVWJTGCH-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN N#Cc1ccnc(-c2cc(N)ccn2)c1 72204381 169126780 /nfs/dbraw/zinc/12/67/80/169126780.db2.gz WDXDAKOOIXFJCY-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccnc(Cl)c1C#N 32303057 169126884 /nfs/dbraw/zinc/12/68/84/169126884.db2.gz KOGQBULCFOCSCC-UHFFFAOYSA-N 0 0 163.567 1.478 10 30 ADEERN N#Cc1ccncc1OC1CC1 95723575 169126887 /nfs/dbraw/zinc/12/68/87/169126887.db2.gz RDUUVTQZKWUOEB-UHFFFAOYSA-N 0 0 160.176 1.494 10 30 ADEERN N#Cc1cccn2c(=S)[nH]nc12 36220491 169126929 /nfs/dbraw/zinc/12/69/29/169126929.db2.gz NBFVLELLLQFPRN-UHFFFAOYSA-N 0 0 176.204 1.264 10 30 ADEERN N#Cc1ccncc1SCCO 75570037 169126965 /nfs/dbraw/zinc/12/69/65/169126965.db2.gz HBOAWZGQFRCMTM-UHFFFAOYSA-N 0 0 180.232 1.038 10 30 ADEERN N#Cc1ccnc(NC(=O)C2CC2)c1 336070577 169126984 /nfs/dbraw/zinc/12/69/84/169126984.db2.gz MCKLZUKQZJLHGI-UHFFFAOYSA-N 0 0 187.202 1.302 10 30 ADEERN N#Cc1cccnc1N1C[C@H]2CCC[C@H]21 335444285 169127056 /nfs/dbraw/zinc/12/70/56/169127056.db2.gz ABEYEZKPPODIHI-GHMZBOCLSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccnc1N1C[C@@H]2CCC[C@@H]21 335444287 169127076 /nfs/dbraw/zinc/12/70/76/169127076.db2.gz ABEYEZKPPODIHI-QWRGUYRKSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccn2nc(C3CC3)nc12 82749903 169127111 /nfs/dbraw/zinc/12/71/11/169127111.db2.gz ISEVNSUKKSQDOH-UHFFFAOYSA-N 0 0 184.202 1.478 10 30 ADEERN N#Cc1ccnc(NCCF)c1 307434205 169127138 /nfs/dbraw/zinc/12/71/38/169127138.db2.gz OTCFGVRUQDNIFF-UHFFFAOYSA-N 0 0 165.171 1.335 10 30 ADEERN N#Cc1ccn2c(Cl)cnc2c1 89202130 169127191 /nfs/dbraw/zinc/12/71/91/169127191.db2.gz RXRKWNLQBVQEAU-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN N#Cc1cccnc1N1CC[C@@H]1C1CC1 336198638 169127213 /nfs/dbraw/zinc/12/72/13/169127213.db2.gz MBPHYYADLMVDLN-LLVKDONJSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1ccnc(F)c1OC1CC1 95736272 169127227 /nfs/dbraw/zinc/12/72/27/169127227.db2.gz ARWYRQXVAIOUEB-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cc[nH]c2cc(=O)ccc1-2 83271402 169127294 /nfs/dbraw/zinc/12/72/94/169127294.db2.gz XWRVDDHSXKTLIY-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#Cc1cccnc1NCCF 306456359 169127305 /nfs/dbraw/zinc/12/73/05/169127305.db2.gz SPEGSJKTGYSING-UHFFFAOYSA-N 0 0 165.171 1.335 10 30 ADEERN N#Cc1ccn2c1CCC2 24406008 169127317 /nfs/dbraw/zinc/12/73/17/169127317.db2.gz GGOUCIOBWBDYAR-UHFFFAOYSA-N 0 0 132.166 1.306 10 30 ADEERN N#Cc1cccnc1NCc1cn[nH]c1 38006601 169127351 /nfs/dbraw/zinc/12/73/51/169127351.db2.gz UBJFGYVFONKEOA-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN N#Cc1cccnc1N1C[C@@H]2CCC[C@H]21 335444288 169127363 /nfs/dbraw/zinc/12/73/63/169127363.db2.gz ABEYEZKPPODIHI-WDEREUQCSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cccnc1N[C@H]1CC12CC2 335103553 169127382 /nfs/dbraw/zinc/12/73/82/169127382.db2.gz DRQDRMBROLOIBY-VIFPVBQESA-N 0 0 185.230 1.918 10 30 ADEERN N#Cc1ccnc(NC(=O)C2=CCC2)c1 335772883 169127432 /nfs/dbraw/zinc/12/74/32/169127432.db2.gz QWPFWPNXBRUIJL-UHFFFAOYSA-N 0 0 199.213 1.612 10 30 ADEERN N#Cc1ccn2c(C#N)ccc2c1 75555069 169127465 /nfs/dbraw/zinc/12/74/65/169127465.db2.gz LPTPCIMYRIJRPI-UHFFFAOYSA-N 0 0 167.171 1.683 10 30 ADEERN N#Cc1cccnc1N1C[C@H]2CCC[C@@H]21 335444286 169127537 /nfs/dbraw/zinc/12/75/37/169127537.db2.gz ABEYEZKPPODIHI-MNOVXSKESA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1ccnc2[nH]cc([N+](=O)[O-])c12 16678085 169127692 /nfs/dbraw/zinc/12/76/92/169127692.db2.gz AWYHBXNFPVDIEC-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 ADEERN N#Cc1ccnc(N)c1OC1CC1 95736281 169127702 /nfs/dbraw/zinc/12/77/02/169127702.db2.gz LXLKVSGEGNQQPU-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1ccnc2ccc(O)cc12 83271403 169127730 /nfs/dbraw/zinc/12/77/30/169127730.db2.gz OFZFESPMDBCCMF-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#Cc1cnc(C=O)cc1OC1CC1 95720219 169128120 /nfs/dbraw/zinc/12/81/20/169128120.db2.gz TZMZNDFHJLOEFO-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1cnc(F)cc1OC1CC1 95736315 169128185 /nfs/dbraw/zinc/12/81/85/169128185.db2.gz YDKFGLCQDFGMAY-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1ccsc1C(=O)NCCF 306345474 169128213 /nfs/dbraw/zinc/12/82/13/169128213.db2.gz PWKBDTXTRRESBB-UHFFFAOYSA-N 0 0 198.222 1.319 10 30 ADEERN N#Cc1cncc(C#N)c1OC1CC1 95734827 169128238 /nfs/dbraw/zinc/12/82/38/169128238.db2.gz BJCKFKZYOBXPMB-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1cnc(N)c2ccccc12 95932341 169128269 /nfs/dbraw/zinc/12/82/69/169128269.db2.gz SGRXIUJMVHKGCF-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN N#Cc1cnc(N)cc1OC1CC1 95736327 169128305 /nfs/dbraw/zinc/12/83/05/169128305.db2.gz YPAPOSOOFLGVKI-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1ccnn1C1CC1 75847253 169128306 /nfs/dbraw/zinc/12/83/06/169128306.db2.gz PUGGLIYPQINZAX-UHFFFAOYSA-N 0 0 133.154 1.090 10 30 ADEERN N#Cc1c[nH]nc1-n1cccc1 86681701 169128321 /nfs/dbraw/zinc/12/83/21/169128321.db2.gz IVDPMZWBNYABHW-UHFFFAOYSA-N 0 0 158.164 1.072 10 30 ADEERN N#Cc1cn2ccnc2s1 83268095 169128328 /nfs/dbraw/zinc/12/83/28/169128328.db2.gz ALQFVFQZXMFSBY-UHFFFAOYSA-N 0 0 149.178 1.267 10 30 ADEERN N#Cc1cnc2ccccc2c1NN 51151541 169128330 /nfs/dbraw/zinc/12/83/30/169128330.db2.gz PYGNFMGXKZMDGI-UHFFFAOYSA-N 0 0 184.202 1.392 10 30 ADEERN N#Cc1cnc(F)c(OC2CC2)c1 95736313 169128338 /nfs/dbraw/zinc/12/83/38/169128338.db2.gz VQGCOSIIEDVOLP-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cnc2sccc2c1N 44137493 169128341 /nfs/dbraw/zinc/12/83/41/169128341.db2.gz JOBACTOMUAKBAK-UHFFFAOYSA-N 0 0 175.216 1.750 10 30 ADEERN N#Cc1cnc2c(c1)C(=O)CCS2 82390485 169128350 /nfs/dbraw/zinc/12/83/50/169128350.db2.gz ITWBPSCIQLMWID-UHFFFAOYSA-N 0 0 190.227 1.632 10 30 ADEERN N#Cc1cn2cccc(F)c2n1 82695961 169128354 /nfs/dbraw/zinc/12/83/54/169128354.db2.gz QENVKJKTKYKSQT-UHFFFAOYSA-N 0 0 161.139 1.345 10 30 ADEERN N#Cc1cnc(N)c(OC2CC2)c1 95736325 169128356 /nfs/dbraw/zinc/12/83/56/169128356.db2.gz SYYGHQGUTVEUEX-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1cnc2nsc(N)c2c1 75566336 169128362 /nfs/dbraw/zinc/12/83/62/169128362.db2.gz CIQDVERFDBHGRN-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN N#Cc1cnc(C#N)c(OC2CC2)c1 95734810 169128369 /nfs/dbraw/zinc/12/83/69/169128369.db2.gz OCTACMTURPUYBR-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1cnc(NCCF)c(Cl)c1 306410861 169128411 /nfs/dbraw/zinc/12/84/11/169128411.db2.gz JUGAWSFILNXGBB-UHFFFAOYSA-N 0 0 199.616 1.988 10 30 ADEERN N#Cc1cnc(-c2ccccc2)nc1N 39307557 169128451 /nfs/dbraw/zinc/12/84/51/169128451.db2.gz SGPGFQIAMZPTRN-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1cn2c(Cl)cccc2n1 74375735 169128551 /nfs/dbraw/zinc/12/85/51/169128551.db2.gz MJCDXUYRUFAQPG-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN N#Cc1cnc2ccncc2c1 57354293 169128600 /nfs/dbraw/zinc/12/86/00/169128600.db2.gz FBZPUJQSCVYPTG-UHFFFAOYSA-N 0 0 155.160 1.501 10 30 ADEERN N#Cc1cn2cc(F)cc(Cl)c2n1 82694316 169128714 /nfs/dbraw/zinc/12/87/14/169128714.db2.gz ASWXIFPFBWNUHO-UHFFFAOYSA-N 0 0 195.584 1.998 10 30 ADEERN N#Cc1cn2c(n1)COc1ccccc1-2 39338496 169128772 /nfs/dbraw/zinc/12/87/72/169128772.db2.gz OPDPWJMNJNISNU-UHFFFAOYSA-N 0 0 197.197 1.636 10 30 ADEERN N#Cc1c[nH]c(Cl)cc1=O 261008055 169128793 /nfs/dbraw/zinc/12/87/93/169128793.db2.gz VJECLMLHTDAGJP-UHFFFAOYSA-N 0 0 154.556 1.312 10 30 ADEERN N#Cc1cnc(CN2CCCC2)s1 82417940 169128816 /nfs/dbraw/zinc/12/88/16/169128816.db2.gz ZPRHLNWVELMOSL-UHFFFAOYSA-N 0 0 193.275 1.611 10 30 ADEERN N#Cc1cn2cc(F)ccc2n1 36226534 169128823 /nfs/dbraw/zinc/12/88/23/169128823.db2.gz GZLJZZXCDSVNHT-UHFFFAOYSA-N 0 0 161.139 1.345 10 30 ADEERN N#Cc1cnc2c(O)cccc2c1 83271399 169128825 /nfs/dbraw/zinc/12/88/25/169128825.db2.gz VLLFYOYDKWLQHN-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#Cc1cnc2ccc(N)cc2c1 45817305 169128912 /nfs/dbraw/zinc/12/89/12/169128912.db2.gz RUBZFZDEKLOULN-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN N#Cc1cncc(C(F)(F)F)n1 96308637 169128945 /nfs/dbraw/zinc/12/89/45/169128945.db2.gz WSNCWKPZMLCLSM-UHFFFAOYSA-N 0 0 173.097 1.367 10 30 ADEERN N#Cc1cnc(C2CC2)o1 83267476 169128987 /nfs/dbraw/zinc/12/89/87/169128987.db2.gz RHEVIIMRGUJVIJ-UHFFFAOYSA-N 0 0 134.138 1.424 10 30 ADEERN N#Cc1cnc([C@@H]2CCCO2)s1 82416799 169129001 /nfs/dbraw/zinc/12/90/01/169129001.db2.gz RHQCRDLKKGWHCG-ZETCQYMHSA-N 0 0 180.232 1.866 10 30 ADEERN N#Cc1cn2cccc(Cl)c2n1 82695960 169129026 /nfs/dbraw/zinc/12/90/26/169129026.db2.gz ZSXNUIGZVCTIOF-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN N#Cc1cnc([C@H]2CCCO2)s1 82416800 169129047 /nfs/dbraw/zinc/12/90/47/169129047.db2.gz RHQCRDLKKGWHCG-SSDOTTSWSA-N 0 0 180.232 1.866 10 30 ADEERN N#Cc1cnc2c(F)cccc2c1N 32500781 169129113 /nfs/dbraw/zinc/12/91/13/169129113.db2.gz LBBJYJRPZGJQDM-UHFFFAOYSA-N 0 0 187.177 1.828 10 30 ADEERN N#Cc1ccns1 59826898 169129180 /nfs/dbraw/zinc/12/91/80/169129180.db2.gz COLJACTWCRVLOT-UHFFFAOYSA-N 0 0 110.141 1.015 10 30 ADEERN N#Cc1cn2cc(Cl)ccc2n1 36226527 169129202 /nfs/dbraw/zinc/12/92/02/169129202.db2.gz XBQUAKQCFVMADV-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN N#Cc1cn2ccc(Cl)cc2n1 74377112 169129264 /nfs/dbraw/zinc/12/92/64/169129264.db2.gz QBRMRZXPAZZFPT-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN N#Cc1c[nH]c(Br)n1 146157420 169129301 /nfs/dbraw/zinc/12/93/01/169129301.db2.gz BRVCSOFXWSOVIM-UHFFFAOYSA-N 0 0 171.985 1.044 10 30 ADEERN N#Cc1ccnn1-c1ccccc1 14684060 169129305 /nfs/dbraw/zinc/12/93/05/169129305.db2.gz XJVLHJRCKVLVQJ-UHFFFAOYSA-N 0 0 169.187 1.744 10 30 ADEERN N#Cc1cnc(NCCF)c(F)c1 334576965 169129325 /nfs/dbraw/zinc/12/93/25/169129325.db2.gz BSLZYTSSRLEGRV-UHFFFAOYSA-N 0 0 183.161 1.474 10 30 ADEERN N#Cc1cnc(-c2cnccn2)s1 82418794 169129366 /nfs/dbraw/zinc/12/93/66/169129366.db2.gz MWRPMIFKRDKQFF-UHFFFAOYSA-N 0 0 188.215 1.472 10 30 ADEERN N#Cc1cncc(C=O)c1OC1CC1 95741620 169129391 /nfs/dbraw/zinc/12/93/91/169129391.db2.gz VIGQQJNKCCYTSU-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1cnc2ccccc2c1C#N 75569134 169129407 /nfs/dbraw/zinc/12/94/07/169129407.db2.gz QTIQQLMZNKKAET-UHFFFAOYSA-N 0 0 179.182 1.978 10 30 ADEERN N#Cc1cnc(N2CCCC2)s1 82418580 169129411 /nfs/dbraw/zinc/12/94/11/169129411.db2.gz WVXPTNZEJKCGGT-UHFFFAOYSA-N 0 0 179.248 1.615 10 30 ADEERN N#Cc1cnc2[nH]cc(C#N)c2c1 72322523 169129413 /nfs/dbraw/zinc/12/94/13/169129413.db2.gz HNJSPZXWFVTKHV-UHFFFAOYSA-N 0 0 168.159 1.306 10 30 ADEERN N#Cc1ccnn1Cc1ccccc1 75847260 169129471 /nfs/dbraw/zinc/12/94/71/169129471.db2.gz JYASWANSYDTNRN-UHFFFAOYSA-N 0 0 183.214 1.803 10 30 ADEERN N#Cc1cnc2[nH]cc(C=O)c2c1 82400674 169129484 /nfs/dbraw/zinc/12/94/84/169129484.db2.gz WFXLBYPOMSFALY-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 ADEERN N#Cc1cnc2nc(N)sc2c1 89229412 169129501 /nfs/dbraw/zinc/12/95/01/169129501.db2.gz AZGRBOUUJUUSMX-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN N#Cc1cnc2ccc(O)cc2c1 83271404 169129518 /nfs/dbraw/zinc/12/95/18/169129518.db2.gz FTJUASCRKDSIKI-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#Cc1cnc2sccn12 13211756 169129524 /nfs/dbraw/zinc/12/95/24/169129524.db2.gz OSSPLFOSCKXEGX-UHFFFAOYSA-N 0 0 149.178 1.267 10 30 ADEERN N#Cc1cnc(C=O)c(OC2CC2)c1 95741708 169129526 /nfs/dbraw/zinc/12/95/26/169129526.db2.gz BUANZZIPJIDPKZ-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1conc1-c1ccncc1 71496611 169129757 /nfs/dbraw/zinc/12/97/57/169129757.db2.gz NBWQMGBZASPNNN-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1csnc1Cl 35062708 169129760 /nfs/dbraw/zinc/12/97/60/169129760.db2.gz QNPYXNLPNBOSHI-UHFFFAOYSA-N 0 0 144.586 1.668 10 30 ADEERN N#Cc1conc1-c1cccnc1 71496609 169129778 /nfs/dbraw/zinc/12/97/78/169129778.db2.gz YHEVHSGUTZWMQH-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1cnn(-c2ccccc2F)c1 71499959 169129796 /nfs/dbraw/zinc/12/97/96/169129796.db2.gz OBNVUQHEEWOOIN-UHFFFAOYSA-N 0 0 187.177 1.883 10 30 ADEERN N#Cc1coc2cnccc12 24429379 169129842 /nfs/dbraw/zinc/12/98/42/169129842.db2.gz LBOVWRFJNPKOQF-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN N#Cc1cscc1C(=O)N1CCC1 306424403 169129862 /nfs/dbraw/zinc/12/98/62/169129862.db2.gz JKDCLUFWJHGIAT-UHFFFAOYSA-N 0 0 192.243 1.466 10 30 ADEERN N#Cc1cnccc1N1CCCC1 38865348 169129898 /nfs/dbraw/zinc/12/98/98/169129898.db2.gz CKRKFWNRSXPSBM-UHFFFAOYSA-N 0 0 173.219 1.553 10 30 ADEERN N#Cc1cnn(CC2CCOCC2)c1 306426070 169129903 /nfs/dbraw/zinc/12/99/03/169129903.db2.gz SUAVLPXLRMEAIO-UHFFFAOYSA-N 0 0 191.234 1.181 10 30 ADEERN N#Cc1cncc(OC2CC2)c1N 95736386 169129935 /nfs/dbraw/zinc/12/99/35/169129935.db2.gz CJILBPRXHXVYLV-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1cnn(CC[C@@H]2CCCO2)c1 306193200 169129949 /nfs/dbraw/zinc/12/99/49/169129949.db2.gz SUWCEFDKTMDYRX-JTQLQIEISA-N 0 0 191.234 1.324 10 30 ADEERN N#Cc1cncc(F)c1OC1CC1 95736356 169129985 /nfs/dbraw/zinc/12/99/85/169129985.db2.gz QECPXVWUXXMPAI-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cnn(Cc2nccs2)c1 307695042 169130088 /nfs/dbraw/zinc/13/00/88/169130088.db2.gz YUHSNXZSGUUAEE-UHFFFAOYSA-N 0 0 190.231 1.260 10 30 ADEERN N#Cc1csc(CN2CC(F)C2)c1 307291823 169130097 /nfs/dbraw/zinc/13/00/97/169130097.db2.gz LVQFHVKXTRSFPG-UHFFFAOYSA-N 0 0 196.250 1.773 10 30 ADEERN N#Cc1cnn(CC2CC(F)(F)C2)c1 306660618 169130100 /nfs/dbraw/zinc/13/01/00/169130100.db2.gz NDQSAKBPNVGNER-UHFFFAOYSA-N 0 0 197.188 1.800 10 30 ADEERN N#Cc1cnncc1-c1ccc[nH]1 90568284 169130116 /nfs/dbraw/zinc/13/01/16/169130116.db2.gz SXAGDJQHASYSHU-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN N#Cc1cnccc1CC=O 100185594 169130125 /nfs/dbraw/zinc/13/01/25/169130125.db2.gz JXAIGNQNHHYHTK-DUXPYHPUSA-N 0 0 146.149 1.482 10 30 ADEERN N#Cc1cncnc1-c1ccco1 96310688 169130139 /nfs/dbraw/zinc/13/01/39/169130139.db2.gz PKTJSAJKHUDJQI-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1cnn(CC2(O)CCCC2)c1 306374179 169130179 /nfs/dbraw/zinc/13/01/79/169130179.db2.gz JYSLVCNGOXDIQT-UHFFFAOYSA-N 0 0 191.234 1.060 10 30 ADEERN N#Cc1cnn(CC2CC2)c1 40538974 169130201 /nfs/dbraw/zinc/13/02/01/169130201.db2.gz BJYPOAXYLGZWAR-UHFFFAOYSA-N 0 0 147.181 1.165 10 30 ADEERN N#Cc1cnn(C[C@@H]2CCCOC2)c1 335569247 169130229 /nfs/dbraw/zinc/13/02/29/169130229.db2.gz FUQUZSKJODUNFC-VIFPVBQESA-N 0 0 191.234 1.181 10 30 ADEERN N#Cc1csc(C#N)c1 39200409 169130296 /nfs/dbraw/zinc/13/02/96/169130296.db2.gz IZXOWBGBNVBNRE-UHFFFAOYSA-N 0 0 134.163 1.491 10 30 ADEERN N#Cc1cnn(C2CCCC2)c1 40538515 169130305 /nfs/dbraw/zinc/13/03/05/169130305.db2.gz VBUHHRMNVFBUBY-UHFFFAOYSA-N 0 0 161.208 1.870 10 30 ADEERN N#Cc1cncc(OC2CC2)c1F 95736383 169130310 /nfs/dbraw/zinc/13/03/10/169130310.db2.gz LFIHMXOFFOEFCY-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1cncc(OC2CC2)c1C#N 95736371 169130323 /nfs/dbraw/zinc/13/03/23/169130323.db2.gz CLCFBVMARRPUGC-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1cncc(OC2CC2)c1C=O 95738232 169130327 /nfs/dbraw/zinc/13/03/27/169130327.db2.gz GWJNOGMHCKFPQD-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1cnn(CCC(F)(F)F)c1 306162292 169130350 /nfs/dbraw/zinc/13/03/50/169130350.db2.gz SIYRLZWCXZWEIW-UHFFFAOYSA-N 0 0 189.140 1.707 10 30 ADEERN N#Cc1cnccc1OC1CC1 95722284 169130366 /nfs/dbraw/zinc/13/03/66/169130366.db2.gz SKURVPIPSAJALX-UHFFFAOYSA-N 0 0 160.176 1.494 10 30 ADEERN N#Cc1cnn(-c2cccc(F)c2)c1 71499961 169130381 /nfs/dbraw/zinc/13/03/81/169130381.db2.gz XRTUWWOEZBDLIY-UHFFFAOYSA-N 0 0 187.177 1.883 10 30 ADEERN N#Cc1cnn2c1CCCC2 24721857 169130396 /nfs/dbraw/zinc/13/03/96/169130396.db2.gz QHFSGJXMFPQKLC-UHFFFAOYSA-N 0 0 147.181 1.091 10 30 ADEERN N#Cc1cnn(CCC2CC2)c1 306199125 169130404 /nfs/dbraw/zinc/13/04/04/169130404.db2.gz ZKMRSDRHYNQLRB-UHFFFAOYSA-N 0 0 161.208 1.555 10 30 ADEERN N#Cc1csc(C2CC2)n1 83268122 169130415 /nfs/dbraw/zinc/13/04/15/169130415.db2.gz YUHSHLYKQPORFT-UHFFFAOYSA-N 0 0 150.206 1.892 10 30 ADEERN N#Cc1csc(CN2CC(F)C2)n1 306476133 169130467 /nfs/dbraw/zinc/13/04/67/169130467.db2.gz XTKDTDAVTHBAMR-UHFFFAOYSA-N 0 0 197.238 1.168 10 30 ADEERN N#Cc1coc(Br)c1 34449111 169130484 /nfs/dbraw/zinc/13/04/84/169130484.db2.gz FHZRESZQRWJKKB-UHFFFAOYSA-N 0 0 171.981 1.914 10 30 ADEERN N#Cc1cncc(OC2CC2)c1 95723086 169130498 /nfs/dbraw/zinc/13/04/98/169130498.db2.gz UMIJVBXOMUWMAG-UHFFFAOYSA-N 0 0 160.176 1.494 10 30 ADEERN N#Cc1cscc1C(=O)NCCF 307060450 169130501 /nfs/dbraw/zinc/13/05/01/169130501.db2.gz DFWDEZAIZZVGEF-UHFFFAOYSA-N 0 0 198.222 1.319 10 30 ADEERN N#Cc1coc(-c2ccco2)n1 19723086 169130507 /nfs/dbraw/zinc/13/05/07/169130507.db2.gz PXXYDQMWUNEWRD-UHFFFAOYSA-N 0 0 160.132 1.806 10 30 ADEERN N#Cc1cnn(CC(=O)C2CCC2)c1 334623820 169130510 /nfs/dbraw/zinc/13/05/10/169130510.db2.gz NFZPXSVRRKHXQP-UHFFFAOYSA-N 0 0 189.218 1.124 10 30 ADEERN N#Cc1cnn(C[C@H]2CCCOC2)c1 335569246 169130534 /nfs/dbraw/zinc/13/05/34/169130534.db2.gz FUQUZSKJODUNFC-SECBINFHSA-N 0 0 191.234 1.181 10 30 ADEERN N#Cc1cnn(CC[C@H]2CCCO2)c1 306193202 169130544 /nfs/dbraw/zinc/13/05/44/169130544.db2.gz SUWCEFDKTMDYRX-SNVBAGLBSA-N 0 0 191.234 1.324 10 30 ADEERN N#Cc1cncc(N)c1OC1CC1 95736363 169130584 /nfs/dbraw/zinc/13/05/84/169130584.db2.gz NTVODUDVPLZBLH-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1cncc(OC(F)F)c1 47203194 169130597 /nfs/dbraw/zinc/13/05/97/169130597.db2.gz MAUCWOIEVPZFLS-UHFFFAOYSA-N 0 0 170.118 1.555 10 30 ADEERN N#Cc1coc2cccnc12 24429422 169130637 /nfs/dbraw/zinc/13/06/37/169130637.db2.gz SEUNLUOEGMJXQZ-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN N#Cc1csc(CN2CCCC2)n1 82686740 169130642 /nfs/dbraw/zinc/13/06/42/169130642.db2.gz HAZQNPDZDYUNLZ-UHFFFAOYSA-N 0 0 193.275 1.611 10 30 ADEERN N#Cc1csc(CO)c1 75526923 169130656 /nfs/dbraw/zinc/13/06/56/169130656.db2.gz IESAZIXNZFEEFQ-UHFFFAOYSA-N 0 0 139.179 1.112 10 30 ADEERN N#Cc1conc1-c1ccco1 71495624 169130690 /nfs/dbraw/zinc/13/06/90/169130690.db2.gz ZPSDCYIBKCTWBU-UHFFFAOYSA-N 0 0 160.132 1.806 10 30 ADEERN N#Cc1cscc1C(=O)NC1CC1 307288979 169130694 /nfs/dbraw/zinc/13/06/94/169130694.db2.gz FFQJKMSGZPIIBQ-UHFFFAOYSA-N 0 0 192.243 1.512 10 30 ADEERN N#Cc1conc1-c1ccccn1 71496607 169130829 /nfs/dbraw/zinc/13/08/29/169130829.db2.gz OEDYBAGKUYMWDJ-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1cnn(Cc2cccnc2)c1 238581416 169130874 /nfs/dbraw/zinc/13/08/74/169130874.db2.gz RSUHQLKGRCPYKL-UHFFFAOYSA-N 0 0 184.202 1.198 10 30 ADEERN N#Cc1nc(NCCF)ccc1Cl 306439346 169130961 /nfs/dbraw/zinc/13/09/61/169130961.db2.gz OJTAOWIZYCORSC-UHFFFAOYSA-N 0 0 199.616 1.988 10 30 ADEERN N#Cc1nc(N)ccc1OC1CC1 95736433 169130966 /nfs/dbraw/zinc/13/09/66/169130966.db2.gz KNLUMYSVSQNOFH-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1nc(Cl)nc2c1CCCC2 32008863 169131002 /nfs/dbraw/zinc/13/10/02/169131002.db2.gz LVXKZEYBIUURLS-UHFFFAOYSA-N 0 0 193.637 1.880 10 30 ADEERN N#Cc1nc(F)ccc1OC1CC1 95736422 169131011 /nfs/dbraw/zinc/13/10/11/169131011.db2.gz PAAAOXZPHCBPQI-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1nc(N)sc1Cl 39134769 169131013 /nfs/dbraw/zinc/13/10/13/169131013.db2.gz CTOIWCOZQXZNQO-UHFFFAOYSA-N 0 0 159.601 1.250 10 30 ADEERN N#Cc1nc(Cl)c2cc[nH]c2n1 238515331 169131039 /nfs/dbraw/zinc/13/10/39/169131039.db2.gz UTQOOKQBIULNEP-UHFFFAOYSA-N 0 0 178.582 1.483 10 30 ADEERN N#Cc1nc(Cl)nc2c1CCC2 32007380 169131070 /nfs/dbraw/zinc/13/10/70/169131070.db2.gz ICGVNXABKHHVFN-UHFFFAOYSA-N 0 0 179.610 1.490 10 30 ADEERN N#Cc1ncn(CCc2ccccc2)n1 40034695 169131347 /nfs/dbraw/zinc/13/13/47/169131347.db2.gz PLYQAKHRKGEHFT-UHFFFAOYSA-N 0 0 198.229 1.392 10 30 ADEERN N#Cc1nncn1-c1ccccc1 75847181 169131356 /nfs/dbraw/zinc/13/13/56/169131356.db2.gz YSWSQGZTNVNIGZ-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN N#Cc1nnc2oc3ccccc3n12 75847221 169131399 /nfs/dbraw/zinc/13/13/99/169131399.db2.gz VYWQXRONLRPMMS-UHFFFAOYSA-N 0 0 184.158 1.347 10 30 ADEERN N#Cc1noc2cc(F)ccc12 104397733 169131444 /nfs/dbraw/zinc/13/14/44/169131444.db2.gz XIWUKJXOIRRFON-UHFFFAOYSA-N 0 0 162.123 1.839 10 30 ADEERN N#Cc1nnc(Cl)nc1Cl 40435137 169131522 /nfs/dbraw/zinc/13/15/22/169131522.db2.gz IHTVXANGETYHNK-UHFFFAOYSA-N 0 0 174.978 1.050 10 30 ADEERN N#CC1=NCSC1=S 39134786 169131531 /nfs/dbraw/zinc/13/15/31/169131531.db2.gz KFRGLNDCJSFQFK-UHFFFAOYSA-N 0 0 142.208 1.303 10 30 ADEERN N#Cc1nncn1CC1CCCCC1 334189061 169131550 /nfs/dbraw/zinc/13/15/50/169131550.db2.gz HPPKYGKGYUORJC-UHFFFAOYSA-N 0 0 190.250 1.730 10 30 ADEERN N#Cc1nncc2ccccc12 31439561 169131558 /nfs/dbraw/zinc/13/15/58/169131558.db2.gz ZVARSCKGTCVGPI-UHFFFAOYSA-N 0 0 155.160 1.501 10 30 ADEERN N#Cc1ncn(Cc2ccccc2)c1N 5479517 169131564 /nfs/dbraw/zinc/13/15/64/169131564.db2.gz IKZZRPZIDINIFG-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN N#Cc1ncn2ccnc(Cl)c12 89195460 169131581 /nfs/dbraw/zinc/13/15/81/169131581.db2.gz KCFYFXYYXVYBES-UHFFFAOYSA-N 0 0 178.582 1.254 10 30 ADEERN N#Cc1ncn(CC2=CCCCC2)n1 335584375 169131586 /nfs/dbraw/zinc/13/15/86/169131586.db2.gz LQUUNQRZICEELY-UHFFFAOYSA-N 0 0 188.234 1.650 10 30 ADEERN N#Cc1nncn1Cc1ccccc1 75847182 169131662 /nfs/dbraw/zinc/13/16/62/169131662.db2.gz GLBLBTUSNMFHSN-UHFFFAOYSA-N 0 0 184.202 1.198 10 30 ADEERN N#Cc1nonc1-c1ccccc1 13831314 169131714 /nfs/dbraw/zinc/13/17/14/169131714.db2.gz RESNQQCIPPNVPZ-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1noc2ccccc12 24781676 169131716 /nfs/dbraw/zinc/13/17/16/169131716.db2.gz RTNXMENQUPITMF-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN N#Cc1ncn2ccsc12 39080024 169131753 /nfs/dbraw/zinc/13/17/53/169131753.db2.gz FKZVXRNQNHUUAP-UHFFFAOYSA-N 0 0 149.178 1.267 10 30 ADEERN N#Cc1noc2c1CCCC2 24774066 169131764 /nfs/dbraw/zinc/13/17/64/169131764.db2.gz LYMTWUUGJSDZCW-UHFFFAOYSA-N 0 0 148.165 1.425 10 30 ADEERN N#Cc1noc2c1CCC2 24445897 169131802 /nfs/dbraw/zinc/13/18/02/169131802.db2.gz XMMMJNKBEUJSAA-UHFFFAOYSA-N 0 0 134.138 1.035 10 30 ADEERN N/C(CCOC1CCCCC1)=N\O 19441548 169132068 /nfs/dbraw/zinc/13/20/68/169132068.db2.gz YQSKWWSWIPGISD-UHFFFAOYSA-N 0 0 186.255 1.472 10 30 ADEERN N/C(Cn1ccc2ccccc21)=N\O 38802224 169132196 /nfs/dbraw/zinc/13/21/96/169132196.db2.gz PMNBNUKPDNHZFI-UHFFFAOYSA-N 0 0 189.218 1.388 10 30 ADEERN N/C(CCOc1ccc(F)cc1)=N\O 19434048 169132221 /nfs/dbraw/zinc/13/22/21/169132221.db2.gz YNAMVXXMDAIVKB-UHFFFAOYSA-N 0 0 198.197 1.341 10 30 ADEERN N/C(CSc1cccs1)=N\O 4344875 169132301 /nfs/dbraw/zinc/13/23/01/169132301.db2.gz KRQWWVFKOGUDDY-UHFFFAOYSA-N 0 0 188.277 1.587 10 30 ADEERN N/C(CSCc1ccccc1)=N\O 19847726 169132469 /nfs/dbraw/zinc/13/24/69/169132469.db2.gz TYVVCSCIKGEAEX-UHFFFAOYSA-N 0 0 196.275 1.666 10 30 ADEERN N/C(CCSc1ccccn1)=N\O 19847843 169132493 /nfs/dbraw/zinc/13/24/93/169132493.db2.gz YSMRLBXXYFCBEP-UHFFFAOYSA-N 0 0 197.263 1.310 10 30 ADEERN N/C(=N\O)c1cc2ccccc2s1 4113956 169132570 /nfs/dbraw/zinc/13/25/70/169132570.db2.gz ONPLKPJOVPZABE-UHFFFAOYSA-N 0 0 192.243 1.996 10 30 ADEERN N/C(CCSc1ccccc1)=N\O 19847697 169132655 /nfs/dbraw/zinc/13/26/55/169132655.db2.gz ONXULHCYOQNWMA-UHFFFAOYSA-N 0 0 196.275 1.915 10 30 ADEERN NC(N=O)Nc1cccc(Cl)c1 28096681 169132666 /nfs/dbraw/zinc/13/26/66/169132666.db2.gz USNNYOPPPRMMTJ-UHFFFAOYSA-N 0 0 185.614 1.265 10 30 ADEERN N=C(Nc1ccccn1)c1ccccn1 27549688 169132808 /nfs/dbraw/zinc/13/28/08/169132808.db2.gz JYESPNZIPCMVJJ-UHFFFAOYSA-N 0 0 198.229 1.514 10 30 ADEERN N/C(COCc1cccs1)=N/O 49585642 169132866 /nfs/dbraw/zinc/13/28/66/169132866.db2.gz JQNCZNOQRQBNAF-UHFFFAOYSA-N 0 0 186.236 1.011 10 30 ADEERN N/C(COC1CCCCC1)=N\O 19423414 169132908 /nfs/dbraw/zinc/13/29/08/169132908.db2.gz PMDKLYUQCCKVDX-UHFFFAOYSA-N 0 0 172.228 1.082 10 30 ADEERN N/C(CCNc1ccc(F)cc1)=N\O 21964886 169132909 /nfs/dbraw/zinc/13/29/09/169132909.db2.gz NSRQMMMRZGVVET-UHFFFAOYSA-N 0 0 197.213 1.374 10 30 ADEERN N/C(CSc1ccccc1)=N\O 19847694 169132994 /nfs/dbraw/zinc/13/29/94/169132994.db2.gz NHRYTDLCHZRQPF-UHFFFAOYSA-N 0 0 182.248 1.525 10 30 ADEERN NC(N=O)Nc1ccccc1Cl 28095124 169132998 /nfs/dbraw/zinc/13/29/98/169132998.db2.gz LGNJIMYWGJPLQL-UHFFFAOYSA-N 0 0 185.614 1.265 10 30 ADEERN N/C(=N\O)c1c[nH]c2ccc(F)cc12 26895458 169133078 /nfs/dbraw/zinc/13/30/78/169133078.db2.gz DLUQBLWEEIYFIC-UHFFFAOYSA-N 0 0 193.181 1.402 10 30 ADEERN N/C(CCOc1cccc(F)c1)=N\O 19480915 169133308 /nfs/dbraw/zinc/13/33/08/169133308.db2.gz GVOLIDDLMHZMSP-UHFFFAOYSA-N 0 0 198.197 1.341 10 30 ADEERN N/C(Cc1ccc(Cl)s1)=N\O 19408520 169133352 /nfs/dbraw/zinc/13/33/52/169133352.db2.gz YSKADQCPUPJPBF-UHFFFAOYSA-N 0 0 190.655 1.690 10 30 ADEERN N/C(CSCc1ccco1)=N\O 4394471 169133401 /nfs/dbraw/zinc/13/34/01/169133401.db2.gz RVYUMIBUTALHPF-UHFFFAOYSA-N 0 0 186.236 1.259 10 30 ADEERN N/C(CCOc1ccccc1F)=N\O 19442284 169133498 /nfs/dbraw/zinc/13/34/98/169133498.db2.gz NTSQUFOMADKXHB-UHFFFAOYSA-N 0 0 198.197 1.341 10 30 ADEERN N/C(COC1CCCCCC1)=N/O 40228073 169133597 /nfs/dbraw/zinc/13/35/97/169133597.db2.gz ILPCGVBLFOOCEX-UHFFFAOYSA-N 0 0 186.255 1.472 10 30 ADEERN N/C(CCOC1CCCC1)=N\O 19481597 169133615 /nfs/dbraw/zinc/13/36/15/169133615.db2.gz YVUHWIAKTJECMO-UHFFFAOYSA-N 0 0 172.228 1.082 10 30 ADEERN N/C(=N\c1ccccn1)C(F)(F)F 5595641 169133631 /nfs/dbraw/zinc/13/36/31/169133631.db2.gz NFAGITLHNQKISL-UHFFFAOYSA-N 0 0 189.140 1.633 10 30 ADEERN N/C(=N\O)c1cnc2ccccc2c1 6345200 169133727 /nfs/dbraw/zinc/13/37/27/169133727.db2.gz QJUGQGQMPDQLIL-UHFFFAOYSA-N 0 0 187.202 1.329 10 30 ADEERN NC=C1Nc2ccccc2C1=O 105021692 169133874 /nfs/dbraw/zinc/13/38/74/169133874.db2.gz GZKKHELIPWGZCE-VMPITWQZSA-N 0 0 160.176 1.095 10 30 ADEERN NN=C(N)c1c(F)cccc1Cl 42038447 169133905 /nfs/dbraw/zinc/13/39/05/169133905.db2.gz RJVBIIGIWZBXQJ-UHFFFAOYSA-N 0 0 187.605 1.058 10 30 ADEERN NN=C(NC1CCCC1)c1ccoc1 42037402 169133985 /nfs/dbraw/zinc/13/39/85/169133985.db2.gz OEBJUSMQWJEPRH-UHFFFAOYSA-N 0 0 193.250 1.432 10 30 ADEERN NN=C(N)c1cc(Cl)ccc1F 42038451 169134156 /nfs/dbraw/zinc/13/41/56/169134156.db2.gz NCOMGOFGJBEUKP-UHFFFAOYSA-N 0 0 187.605 1.058 10 30 ADEERN N/C=C1/Oc2ccccc2C1=O 100301137 169134208 /nfs/dbraw/zinc/13/42/08/169134208.db2.gz HGPKFLXLIUZNNF-VMPITWQZSA-N 0 0 161.160 1.062 10 30 ADEERN N/N=C/Cc1ccc(F)cc1 35904543 169134213 /nfs/dbraw/zinc/13/42/13/169134213.db2.gz HCYNXIOHJMVWCK-IZZDOVSWSA-N 0 0 152.172 1.313 10 30 ADEERN NN=C(NC1CC1)c1ccsc1 42036743 169134457 /nfs/dbraw/zinc/13/44/57/169134457.db2.gz AIZKMGFMTBMCHF-UHFFFAOYSA-N 0 0 181.264 1.120 10 30 ADEERN NN=C(N)c1ccc(Cl)cc1F 42038557 169134488 /nfs/dbraw/zinc/13/44/88/169134488.db2.gz VUGNBDCIIWLKSN-UHFFFAOYSA-N 0 0 187.605 1.058 10 30 ADEERN NN=C(N)c1csc2ccccc12 49776979 169134494 /nfs/dbraw/zinc/13/44/94/169134494.db2.gz IZRWGFZHRGULEV-UHFFFAOYSA-N 0 0 191.259 1.480 10 30 ADEERN NN=C(NC1CC1)c1ccccc1F 42036558 169134531 /nfs/dbraw/zinc/13/45/31/169134531.db2.gz JIJLFYNRCPFWOT-UHFFFAOYSA-N 0 0 193.225 1.198 10 30 ADEERN NN=C(NC1CC1)c1cccs1 42036523 169134536 /nfs/dbraw/zinc/13/45/36/169134536.db2.gz TTXGAHWWMDKCHD-UHFFFAOYSA-N 0 0 181.264 1.120 10 30 ADEERN N/N=C/c1c(Cl)ccnc1Cl 230548715 169134615 /nfs/dbraw/zinc/13/46/15/169134615.db2.gz QTUAELBOOBZBQT-QDEBKDIKSA-N 0 0 190.033 1.681 10 30 ADEERN NN=C(N)c1cc2c(s1)CCCC2 42038632 169134626 /nfs/dbraw/zinc/13/46/26/169134626.db2.gz OYYJIIQPHBUUEK-UHFFFAOYSA-N 0 0 195.291 1.206 10 30 ADEERN N/N=C\c1nc2ccccc2s1 45236998 169134667 /nfs/dbraw/zinc/13/46/67/169134667.db2.gz ZFCRUSDJNDNRNG-YHYXMXQVSA-N 0 0 177.232 1.589 10 30 ADEERN N/N=C(/Cl)C(=O)c1ccccc1 100138650 169134729 /nfs/dbraw/zinc/13/47/29/169134729.db2.gz SLHVYXCNTLXVCU-DHZHZOJOSA-N 0 0 182.610 1.380 10 30 ADEERN N/N=C1\CCCc2ccccc21 6049499 169134813 /nfs/dbraw/zinc/13/48/13/169134813.db2.gz XUIWRUSAFDIJBA-ZRDIBKRKSA-N 0 0 160.220 1.686 10 30 ADEERN N/N=C/Cc1ccccc1F 103206724 169134849 /nfs/dbraw/zinc/13/48/49/169134849.db2.gz ZJTPZBQIIJVIAM-IZZDOVSWSA-N 0 0 152.172 1.313 10 30 ADEERN N/N=C/Cc1cccc(Cl)c1 103206651 169134851 /nfs/dbraw/zinc/13/48/51/169134851.db2.gz ITRINSRSSSJHHU-VZUCSPMQSA-N 0 0 168.627 1.827 10 30 ADEERN NN=Cc1ccc(F)cc1 34799419 169134908 /nfs/dbraw/zinc/13/49/08/169134908.db2.gz DTWXQPNQLDOYHA-YHYXMXQVSA-N 0 0 138.145 1.118 10 30 ADEERN NN=C(Cl)c1ccccc1 2513917 169134916 /nfs/dbraw/zinc/13/49/16/169134916.db2.gz SZJWUXOVPQVGSQ-YFHOEESVSA-N 0 0 154.600 1.546 10 30 ADEERN N/N=C/Cc1ccccc1 103206673 169135015 /nfs/dbraw/zinc/13/50/15/169135015.db2.gz RUZSWLOEFLRSGJ-JXMROGBWSA-N 0 0 134.182 1.174 10 30 ADEERN NN=C(NC1CCCC1)c1ccco1 42037420 169135183 /nfs/dbraw/zinc/13/51/83/169135183.db2.gz YWILUBAITVQABO-UHFFFAOYSA-N 0 0 193.250 1.432 10 30 ADEERN N/N=C/c1cc2ccccc2cn1 6576620 169135311 /nfs/dbraw/zinc/13/53/11/169135311.db2.gz PTSVGRPUQNWVSK-NTUHNPAUSA-N 0 0 171.203 1.527 10 30 ADEERN NN=C1NCCSc2sccc21 34415091 169135436 /nfs/dbraw/zinc/13/54/36/169135436.db2.gz OLDCPDSFWHRPKK-UHFFFAOYSA-N 0 0 199.304 1.064 10 30 ADEERN NC=C1Nc2ccccc2C1=O 105021696 169135492 /nfs/dbraw/zinc/13/54/92/169135492.db2.gz GZKKHELIPWGZCE-YVMONPNESA-N 0 0 160.176 1.095 10 30 ADEERN NN=C1CSc2ccccc2N1 72417432 169135517 /nfs/dbraw/zinc/13/55/17/169135517.db2.gz GZHNUPIHHITANW-UHFFFAOYSA-N 0 0 179.248 1.476 10 30 ADEERN NC#Cc1ccc(F)cc1 39049173 169145923 /nfs/dbraw/zinc/14/59/23/169145923.db2.gz PYAPDONKDNVBDL-UHFFFAOYSA-N 0 0 135.141 1.093 10 30 ADEERN NC(=O)/C=C\C#Cc1ccccc1 44261859 169146607 /nfs/dbraw/zinc/14/66/07/169146607.db2.gz LZIRIXQUHHZDKW-UITAMQMPSA-N 0 0 171.199 1.080 10 30 ADEERN NC(=O)OC1(C=C=O)CCCCC1 39094449 169159321 /nfs/dbraw/zinc/15/93/21/169159321.db2.gz OTJPBEODPXQLRL-UHFFFAOYSA-N 0 0 183.207 1.118 10 30 ADEERN [NH3+]CCCCC[C@H](CS)C(=O)[O-] 95552517 169180174 /nfs/dbraw/zinc/18/01/74/169180174.db2.gz OWVFNXQLXNWAHW-SSDOTTSWSA-N 0 0 191.296 1.136 10 30 ADEERN [NH3+]CCCCC[C@@H](CS)C(=O)[O-] 95552516 169180606 /nfs/dbraw/zinc/18/06/06/169180606.db2.gz OWVFNXQLXNWAHW-ZETCQYMHSA-N 0 0 191.296 1.136 10 30 in-vitro ADEERN N#CCSc1ccccc1N 19431015 169100304 /nfs/dbraw/zinc/10/03/04/169100304.db2.gz MNPCKQVFLSQOLA-UHFFFAOYSA-N 0 0 164.233 1.884 10 30 ADEERN NN=C(c1ccccn1)c1ccccn1 1558885 169233988 /nfs/dbraw/zinc/23/39/88/169233988.db2.gz MTDGMVNUXBSLBG-UHFFFAOYSA-N 0 0 198.229 1.188 10 30 ADEERN NN=C(c1ccccc1)c1ccccn1 242575027 169234154 /nfs/dbraw/zinc/23/41/54/169234154.db2.gz NPIHYGZWEUGMNG-UHFFFAOYSA-N 0 0 197.241 1.793 10 30 ADEERN NOCC#Cc1ccc(F)cc1 39088206 169239664 /nfs/dbraw/zinc/23/96/64/169239664.db2.gz IUISSBCOUSBNTQ-UHFFFAOYSA-N 0 0 165.167 1.068 10 30 ADEERN NOCC#Cc1ccccc1F 39038393 169239703 /nfs/dbraw/zinc/23/97/03/169239703.db2.gz PLRXEYOCDRCTJX-UHFFFAOYSA-N 0 0 165.167 1.068 10 30 ADEERN NOC(=O)Nc1ccccc1 6581287 169239775 /nfs/dbraw/zinc/23/97/75/169239775.db2.gz YQHOHPOCZUAUKP-UHFFFAOYSA-N 0 0 152.153 1.109 10 30 in-vivo ADEERN NOCC#Cc1cccc(F)c1 39088199 169239800 /nfs/dbraw/zinc/23/98/00/169239800.db2.gz XJHMIUGVRBDWCP-UHFFFAOYSA-N 0 0 165.167 1.068 10 30 ADEERN NOC(=O)[C@@H]1CCc2ccccc2C1 39083725 169239960 /nfs/dbraw/zinc/23/99/60/169239960.db2.gz JMLJHSWYPJQEKG-SNVBAGLBSA-N 0 0 191.230 1.208 10 30 ADEERN NOC(=O)[C@H]1CCc2ccccc2C1 39083723 169240014 /nfs/dbraw/zinc/24/00/14/169240014.db2.gz JMLJHSWYPJQEKG-JTQLQIEISA-N 0 0 191.230 1.208 10 30 ADEERN [NH3+][C@@H](C(=O)[O-])[C@H](S)c1ccccc1 34171045 169241448 /nfs/dbraw/zinc/24/14/48/169241448.db2.gz RTFQEKMPPLAALL-HTQZYQBOSA-N 0 0 197.259 1.069 10 30 ADEERN [NH3+][C@@H](C(=O)[O-])[C@@H](S)c1ccccc1 34171043 169241962 /nfs/dbraw/zinc/24/19/62/169241962.db2.gz RTFQEKMPPLAALL-SFYZADRCSA-N 0 0 197.259 1.069 10 30 ADEERN N[C@@H](CS)c1nnc(C2CCC2)o1 83343227 169245540 /nfs/dbraw/zinc/24/55/40/169245540.db2.gz BUSRBSCPNVSTAF-LURJTMIESA-N 0 0 199.279 1.267 10 30 ADEERN [NH3+][C@@H](CS)c1cccc(C(=O)[O-])c1 13736508 169245787 /nfs/dbraw/zinc/24/57/87/169245787.db2.gz XXFXAJCNQGKIDX-QMMMGPOBSA-N 0 0 197.259 1.314 10 30 ADEERN [NH3+][C@@H](CS)c1ccc(C(=O)[O-])cc1 27090870 169246191 /nfs/dbraw/zinc/24/61/91/169246191.db2.gz XMXYBQVLYKIFLI-QMMMGPOBSA-N 0 0 197.259 1.314 10 30 ADEERN [NH3+][C@H](C(=O)[O-])[C@@H](S)c1ccccc1 34171039 169262249 /nfs/dbraw/zinc/26/22/49/169262249.db2.gz RTFQEKMPPLAALL-YUMQZZPRSA-N 0 0 197.259 1.069 10 30 ADEERN [NH3+][C@H](C(=O)[O-])[C@H](S)c1ccccc1 34171041 169262715 /nfs/dbraw/zinc/26/27/15/169262715.db2.gz RTFQEKMPPLAALL-JGVFFNPUSA-N 0 0 197.259 1.069 10 30 ADEERN [NH3+][C@H](CS)c1ccc(C(=O)[O-])cc1 27090876 169267664 /nfs/dbraw/zinc/26/76/64/169267664.db2.gz XMXYBQVLYKIFLI-MRVPVSSYSA-N 0 0 197.259 1.314 10 30 ADEERN [NH3+][C@H](CS)c1cccc(C(=O)[O-])c1 13736511 169268291 /nfs/dbraw/zinc/26/82/91/169268291.db2.gz XXFXAJCNQGKIDX-MRVPVSSYSA-N 0 0 197.259 1.314 10 30 ADEERN Nc1cc(CS)ccn1 39118541 169284635 /nfs/dbraw/zinc/28/46/35/169284635.db2.gz RMMCKSHISNRIMS-UHFFFAOYSA-N 0 0 140.211 1.094 10 30 ADEERN Nc1ccc(C#CF)cc1 39049182 169290685 /nfs/dbraw/zinc/29/06/85/169290685.db2.gz CYELPVIHKYPWJL-UHFFFAOYSA-N 0 0 135.141 1.547 10 30 ADEERN Nc1ccc(CC=O)c(F)c1F 21985471 169291006 /nfs/dbraw/zinc/29/10/06/169291006.db2.gz UERLTWWFSJMJCI-UHFFFAOYSA-N 0 0 171.146 1.288 10 30 ADEERN Nc1ccc(C2=CC(=O)CCC2)cn1 75864704 169291350 /nfs/dbraw/zinc/29/13/50/169291350.db2.gz MYQPYQZLVQVYOL-UHFFFAOYSA-N 0 0 188.230 1.800 10 30 ADEERN Nc1ccc(CS)cn1 39118539 169291378 /nfs/dbraw/zinc/29/13/78/169291378.db2.gz RGGOZQASZQLIKW-UHFFFAOYSA-N 0 0 140.211 1.094 10 30 ADEERN Nc1ccc(CS)nc1 21985586 169291511 /nfs/dbraw/zinc/29/15/11/169291511.db2.gz BJWBWXGLALNZDV-UHFFFAOYSA-N 0 0 140.211 1.094 10 30 ADEERN Nc1ccc(CS)cc1 58240165 169291758 /nfs/dbraw/zinc/29/17/58/169291758.db2.gz FUEMCRRMXUJLCG-UHFFFAOYSA-N 0 0 139.223 1.699 10 30 ADEERN Nc1ccc(OCCS)cc1 58262828 169293224 /nfs/dbraw/zinc/29/32/24/169293224.db2.gz VESOGZFPDOAGDK-UHFFFAOYSA-N 0 0 169.249 1.577 10 30 ADEERN Nc1cccc(C#Cc2cncnc2)c1 52886545 169295361 /nfs/dbraw/zinc/29/53/61/169295361.db2.gz QFMAEWKMXJHLDC-UHFFFAOYSA-N 0 0 195.225 1.459 10 30 ADEERN Nc1cccc(C#Cc2cn[nH]c2)c1 43461291 169295754 /nfs/dbraw/zinc/29/57/54/169295754.db2.gz CJCLDTJGPFVVQF-UHFFFAOYSA-N 0 0 183.214 1.392 10 30 ADEERN Nc1cccc(/C=N/O)c1 100141285 169296105 /nfs/dbraw/zinc/29/61/05/169296105.db2.gz BAIFPWUZMRFFFX-WEVVVXLNSA-N 0 0 136.154 1.077 10 30 ADEERN Nc1cccc(C#CF)c1 39049183 169296240 /nfs/dbraw/zinc/29/62/40/169296240.db2.gz FZKUKXHIGAZNIK-UHFFFAOYSA-N 0 0 135.141 1.547 10 30 ADEERN Nc1cccc(OCCS)c1 58262637 169296324 /nfs/dbraw/zinc/29/63/24/169296324.db2.gz SJTMDZMPXBRULZ-UHFFFAOYSA-N 0 0 169.249 1.577 10 30 ADEERN Nc1cccc(CS)n1 39049942 169296534 /nfs/dbraw/zinc/29/65/34/169296534.db2.gz QMJTVGGSMIZMOX-UHFFFAOYSA-N 0 0 140.211 1.094 10 30 ADEERN Nc1ccccc1C#CCCCCO 7991690 169298653 /nfs/dbraw/zinc/29/86/53/169298653.db2.gz BJNQLHSVILWGSJ-UHFFFAOYSA-N 0 0 189.258 1.783 10 30 ADEERN Nc1ccsc1/C=N/O 38282045 169300331 /nfs/dbraw/zinc/30/03/31/169300331.db2.gz YGPLBPOJWNXMOF-XVNBXDOJSA-N 0 0 142.183 1.138 10 30 ADEERN Nc1nc(Cl)ccc1C=NO 242750747 169305924 /nfs/dbraw/zinc/30/59/24/169305924.db2.gz ZYXVCFRJDLRYMK-UHFFFAOYSA-N 0 0 171.587 1.125 10 30 ADEERN Nc1nc2c(s1)/C(=N\O)CCC2 38541140 169307335 /nfs/dbraw/zinc/30/73/35/169307335.db2.gz FPOWNGMLWBOJCX-YHYXMXQVSA-N 0 0 183.236 1.240 10 30 ADEERN Nc1ncccc1CS 39118529 169308794 /nfs/dbraw/zinc/30/87/94/169308794.db2.gz NHFXYSKGVPIRIS-UHFFFAOYSA-N 0 0 140.211 1.094 10 30 ADEERN Nc1nccc(C#Cc2ccccc2)n1 58599150 169308808 /nfs/dbraw/zinc/30/88/08/169308808.db2.gz KDDLLSWPVURFDD-UHFFFAOYSA-N 0 0 195.225 1.459 10 30 ADEERN O/N=C/Cc1ccccc1F 39088558 169313520 /nfs/dbraw/zinc/31/35/20/169313520.db2.gz PWZQQIYITFMGJQ-UXBLZVDNSA-N 0 0 153.156 1.828 10 30 ADEERN O/N=C/c1cc2ccncc2[nH]1 142622598 169313614 /nfs/dbraw/zinc/31/36/14/169313614.db2.gz RIBYSAVOGZMDON-ONNFQVAWSA-N 0 0 161.164 1.371 10 30 ADEERN O/N=C/Cc1ccc2c(c1)OCO2 38846424 169313675 /nfs/dbraw/zinc/31/36/75/169313675.db2.gz VRQWJKVBJCRTAF-ONNFQVAWSA-N 0 0 179.175 1.418 10 30 ADEERN O/N=C1/CCCc2[nH]ccc21 100467763 169313742 /nfs/dbraw/zinc/31/37/42/169313742.db2.gz NGYHNWRKMRIRFH-NTMALXAHSA-N 0 0 150.181 1.529 10 30 ADEERN O/N=C1\CCCC=C1N1CCOCC1 100112038 169313752 /nfs/dbraw/zinc/31/37/52/169313752.db2.gz CDIVYXBIXICUPV-PKNBQFBNSA-N 0 0 196.250 1.217 10 30 ADEERN O/N=C/CC1CC1 33975112 169313754 /nfs/dbraw/zinc/31/37/54/169313754.db2.gz PESUBVWGFLAYSU-GQCTYLIASA-N 0 0 99.133 1.247 10 30 ADEERN O/N=C1/CCc2ncccc21 100185971 169313799 /nfs/dbraw/zinc/31/37/99/169313799.db2.gz AWYVCXKRLXVLEX-NTMALXAHSA-N 0 0 148.165 1.206 10 30 ADEERN O/N=C/Cc1ccc(O)cc1 100065248 169313826 /nfs/dbraw/zinc/31/38/26/169313826.db2.gz TVXJJNJGTDWFLD-RMKNXTFCSA-N 0 0 151.165 1.395 10 30 in-vitro ADEERN O/N=C1/C=CCCC1 29052318 169313866 /nfs/dbraw/zinc/31/38/66/169313866.db2.gz WNPVAXLJVUXYFU-SREVYHEPSA-N 0 0 111.144 1.557 10 30 ADEERN O/N=C/c1cnn(C(F)F)c1 40544251 169313996 /nfs/dbraw/zinc/31/39/96/169313996.db2.gz OZXJWNLRFDPTPE-XNWCZRBMSA-N 0 0 161.111 1.086 10 30 ADEERN O/N=C/c1ccc2cnccc2n1 1503361 169314016 /nfs/dbraw/zinc/31/40/16/169314016.db2.gz WRWLAVSZTNYKQC-IZZDOVSWSA-N 0 0 173.175 1.438 10 30 ADEERN O/N=C/c1ccc2c(c1)NCC2 89209793 169314027 /nfs/dbraw/zinc/31/40/27/169314027.db2.gz SJRLIKKPXQDBSD-IZZDOVSWSA-N 0 0 162.192 1.463 10 30 ADEERN O/N=C/c1ccc2c(c1)OCCCO2 61940281 169314057 /nfs/dbraw/zinc/31/40/57/169314057.db2.gz BNTHYTFXHBHPKI-YRNVUSSQSA-N 0 0 193.202 1.656 10 30 ADEERN O/N=C/c1cncn1C1CC1 17998733 169314085 /nfs/dbraw/zinc/31/40/85/169314085.db2.gz NVTVWLBNUGCWRA-RUDMXATFSA-N 0 0 151.169 1.026 10 30 ADEERN O/N=C1/CCCC[C@@H]1Cn1ccnc1 100225445 169314101 /nfs/dbraw/zinc/31/41/01/169314101.db2.gz YAJDOQSLRRKPHY-IHHQEMEHSA-N 0 0 193.250 1.904 10 30 ADEERN O/N=C1/C=C/C(=N\O)c2ncccc21 103005271 169314145 /nfs/dbraw/zinc/31/41/45/169314145.db2.gz SXQRHGCUOZOOAF-NTLHZVPKSA-N 0 0 189.174 1.008 10 30 ADEERN O/N=C/c1ccncc1F 100189449 169314203 /nfs/dbraw/zinc/31/42/03/169314203.db2.gz UCHCFFDRKKAVGD-YCRREMRBSA-N 0 0 140.117 1.029 10 30 ADEERN O/N=C1/CCCC[C@H]1Cn1ccnc1 12340708 169314223 /nfs/dbraw/zinc/31/42/23/169314223.db2.gz YAJDOQSLRRKPHY-ZJVCQKQLSA-N 0 0 193.250 1.904 10 30 ADEERN O/N=C/Cc1ccc(F)cc1 34174757 169314262 /nfs/dbraw/zinc/31/42/62/169314262.db2.gz JPFOTMIBHMHCCX-UXBLZVDNSA-N 0 0 153.156 1.828 10 30 ADEERN O/N=C/[C@H]1COC2(CCCCC2)O1 5840709 169314281 /nfs/dbraw/zinc/31/42/81/169314281.db2.gz RRCPKWVNQQFNGR-QMEHYBMDSA-N 0 0 185.223 1.522 10 30 ADEERN O/N=C/[C@H]1CC=CCC1 38804991 169314353 /nfs/dbraw/zinc/31/43/53/169314353.db2.gz VIOICBYRPTZHBL-DGUDBNDOSA-N 0 0 125.171 1.803 10 30 ADEERN O/N=C/c1ccc(F)c(F)c1 2529974 169314376 /nfs/dbraw/zinc/31/43/76/169314376.db2.gz KOAXKKBMLIYRCC-ONNFQVAWSA-N 0 0 157.119 1.773 10 30 ADEERN O/N=C/[C@@H]1CC=CCC1 38804989 169314387 /nfs/dbraw/zinc/31/43/87/169314387.db2.gz VIOICBYRPTZHBL-UQBZRGDZSA-N 0 0 125.171 1.803 10 30 ADEERN O/N=C/c1cccn1-c1nccs1 100468440 169314393 /nfs/dbraw/zinc/31/43/93/169314393.db2.gz QWKWBSFRUIISGJ-UXBLZVDNSA-N 0 0 193.231 1.742 10 30 ADEERN O/N=C1/COc2ccccc21 24327370 169314407 /nfs/dbraw/zinc/31/44/07/169314407.db2.gz NZLYKMUEDAJYAZ-CLFYSBASSA-N 0 0 149.149 1.257 10 30 in-vitro ADEERN O/N=C/c1c[nH]c(-c2ccccc2)n1 132814 169314612 /nfs/dbraw/zinc/31/46/12/169314612.db2.gz FZTHQGWRXISGFS-KPKJPENVSA-N 0 0 187.202 1.885 10 30 ADEERN O/N=C1/CCc2ncccc2C1 100467894 169314629 /nfs/dbraw/zinc/31/46/29/169314629.db2.gz ZQCITWOMUIBVTA-FLIBITNWSA-N 0 0 162.192 1.401 10 30 ADEERN O/N=C1/CCc2sccc21 39111607 169314636 /nfs/dbraw/zinc/31/46/36/169314636.db2.gz AJEGMWQYXQZNJM-VURMDHGXSA-N 0 0 153.206 1.873 10 30 ADEERN O/N=C\c1cc2ccncc2[nH]1 216064231 169315104 /nfs/dbraw/zinc/31/51/04/169315104.db2.gz RIBYSAVOGZMDON-WMZJFQQLSA-N 0 0 161.164 1.371 10 30 ADEERN O/N=C\c1ccnc(F)c1 39050471 169315134 /nfs/dbraw/zinc/31/51/34/169315134.db2.gz BPDUWKJMHHBJST-WTKPLQERSA-N 0 0 140.117 1.029 10 30 ADEERN O/N=C\c1ccsc1 100468533 169315151 /nfs/dbraw/zinc/31/51/51/169315151.db2.gz CPCZUXSHORSJIZ-UTCJRWHESA-N 0 0 127.168 1.556 10 30 ADEERN O/N=C\Cc1ccccc1F 100239731 169315176 /nfs/dbraw/zinc/31/51/76/169315176.db2.gz PWZQQIYITFMGJQ-POHAHGRESA-N 0 0 153.156 1.828 10 30 ADEERN O/N=C1\CCc2ccncc21 24325072 169315182 /nfs/dbraw/zinc/31/51/82/169315182.db2.gz MORALZJQOZZATP-CSKARUKUSA-N 0 0 148.165 1.206 10 30 ADEERN O/N=C\c1ccc(Cl)nc1 100521386 169315194 /nfs/dbraw/zinc/31/51/94/169315194.db2.gz SKZOLHQUVBPRFV-WTKPLQERSA-N 0 0 156.572 1.543 10 30 ADEERN O/N=C1\CCCOCC1 83426809 169315201 /nfs/dbraw/zinc/31/52/01/169315201.db2.gz NPUQTEMTXIKRCN-VOTSOKGWSA-N 0 0 129.159 1.017 10 30 in-vitro ADEERN O/N=C\c1ccc(F)c(F)c1 100240012 169315223 /nfs/dbraw/zinc/31/52/23/169315223.db2.gz KOAXKKBMLIYRCC-WMZJFQQLSA-N 0 0 157.119 1.773 10 30 ADEERN O/N=C\c1cccc(O)c1 2573571 169315272 /nfs/dbraw/zinc/31/52/72/169315272.db2.gz IIEZCGOWIADGFY-YVMONPNESA-N 0 0 137.138 1.200 10 30 ADEERN O/N=C\c1ccoc1 100242938 169315343 /nfs/dbraw/zinc/31/53/43/169315343.db2.gz QJNJBSOMPGENRN-UTCJRWHESA-N 0 0 111.100 1.088 10 30 ADEERN O/N=C1\CCCSC1 100012202 169315369 /nfs/dbraw/zinc/31/53/69/169315369.db2.gz DOXKWMJZWDDLLX-AATRIKPKSA-N 0 0 131.200 1.344 10 30 ADEERN O/N=C\c1cccnc1Cl 167749 169315392 /nfs/dbraw/zinc/31/53/92/169315392.db2.gz LBOKKAFTDCGWBJ-WTKPLQERSA-N 0 0 156.572 1.543 10 30 ADEERN O/N=C1\[C@@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@@H]1C3 5725700 169315403 /nfs/dbraw/zinc/31/54/03/169315403.db2.gz BXKSYBSFYXAENA-PUCLPKPOSA-N 0 0 181.235 1.244 10 30 ADEERN O/N=C1\CCCc2occc21 4697251 169315524 /nfs/dbraw/zinc/31/55/24/169315524.db2.gz XLJSELFTFQSTNL-VQHVLOKHSA-N 0 0 151.165 1.794 10 30 ADEERN O/N=C1\CCc2ccccc2\C1=N/O 102462251 169315556 /nfs/dbraw/zinc/31/55/56/169315556.db2.gz SEQLOHNTZITNBC-WGDLNXRISA-N 0 0 190.202 1.641 10 30 ADEERN O/N=C\c1ccncc1F 39050349 169315559 /nfs/dbraw/zinc/31/55/59/169315559.db2.gz UCHCFFDRKKAVGD-OQFOIZHKSA-N 0 0 140.117 1.029 10 30 ADEERN O/N=C\c1cc(F)ccc1F 100240008 169315600 /nfs/dbraw/zinc/31/56/00/169315600.db2.gz DFMUWVCMTIGSEE-WMZJFQQLSA-N 0 0 157.119 1.773 10 30 ADEERN O/N=C\c1ccc2cccc(O)c2n1 13126713 169315616 /nfs/dbraw/zinc/31/56/16/169315616.db2.gz QTVCYMRHAGWXMB-WDZFZDKYSA-N 0 0 188.186 1.749 10 30 ADEERN O/N=C\c1c(F)cc(O)cc1F 100468156 169315625 /nfs/dbraw/zinc/31/56/25/169315625.db2.gz GXGKXSSRQPDALV-KMKOMSMNSA-N 0 0 173.118 1.479 10 30 ADEERN O=C(C1=COCCC1)C1CC1 17780666 169315745 /nfs/dbraw/zinc/31/57/45/169315745.db2.gz OBTCMLBJCWNUJK-UHFFFAOYSA-N 0 0 152.193 1.660 10 30 ADEERN O=C(C1=CCCC1)[C@@H]1CCCO1 50325114 169315759 /nfs/dbraw/zinc/31/57/59/169315759.db2.gz PPXUYXVOZDRQNA-VIFPVBQESA-N 0 0 166.220 1.845 10 30 ADEERN O=C(C#CC1CC1)C1CC1 39049154 169315769 /nfs/dbraw/zinc/31/57/69/169315769.db2.gz JALPETDRHDRDDQ-UHFFFAOYSA-N 0 0 134.178 1.379 10 30 ADEERN O=C(C1=CCCO1)C(F)(F)F 39054781 169315966 /nfs/dbraw/zinc/31/59/66/169315966.db2.gz WZGXQDDJTGPJFM-UHFFFAOYSA-N 0 0 166.098 1.422 10 30 ADEERN O=C(C/C=N/O)Nc1ccccc1 100468569 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ADEERN C=C[C@@]1(C)CCC(=O)O1 6032061 171019272 /nfs/dbraw/zinc/01/92/72/171019272.db2.gz QESPSAHXYXIGBG-ZETCQYMHSA-N 0 0 126.155 1.268 10 30 endogenous,in-man ADEERN N#CCCOc1ccc2c(c1)OCO2 6094172 171019454 /nfs/dbraw/zinc/01/94/54/171019454.db2.gz FJFNNPPPAFZQOX-UHFFFAOYSA-N 0 0 191.186 1.708 10 30 ADEERN CN(C)c1ccc(C#N)c([N+](=O)[O-])c1 6243963 171019629 /nfs/dbraw/zinc/01/96/29/171019629.db2.gz WLBZNBJVMSNGQC-UHFFFAOYSA-N 0 0 191.190 1.532 10 30 ADEERN CC(=O)C=C(N)c1ccccc1 6262272 171019790 /nfs/dbraw/zinc/01/97/90/171019790.db2.gz ALUVIKQZUFIJIW-JXMROGBWSA-N 0 0 161.204 1.575 10 30 ADEERN CC(=O)Nc1nc2nccc(C)n2n1 6746218 171020215 /nfs/dbraw/zinc/02/02/15/171020215.db2.gz LMBUCMKZSSDQAL-UHFFFAOYSA-N 0 0 191.194 1.041 10 30 ADEERN C=C(C)[C@@H]1CC(=O)[C@H](C)[C@H](C(N)=O)C1 6468450 171020299 /nfs/dbraw/zinc/02/02/99/171020299.db2.gz YBBQBDVPSZBVMS-HRDYMLBCSA-N 0 0 195.262 1.279 10 30 ADEERN N#C[C@H](Sc1ccccc1)C(N)=O 6575516 171020360 /nfs/dbraw/zinc/02/03/60/171020360.db2.gz YKFKMNBROMCRSM-QMMMGPOBSA-N 0 0 192.243 1.156 10 30 ADEERN N#C[C@@H](C=O)c1nc2ccccc2[nH]1 6694764 171020375 /nfs/dbraw/zinc/02/03/75/171020375.db2.gz MHONQJRUXSZRJA-ZETCQYMHSA-N 0 0 185.186 1.369 10 30 ADEERN C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H](C(N)=O)C1 6468482 171020565 /nfs/dbraw/zinc/02/05/65/171020565.db2.gz YBBQBDVPSZBVMS-VGMNWLOBSA-N 0 0 195.262 1.279 10 30 ADEERN N#CC(=S)N1CCCCC1 38282140 171021129 /nfs/dbraw/zinc/02/11/29/171021129.db2.gz WXNKJBNNFQTFTN-UHFFFAOYSA-N 0 0 154.238 1.323 10 30 ADEERN CC(C)(C)C#Cc1ncc(C=O)cn1 38266385 171021440 /nfs/dbraw/zinc/02/14/40/171021440.db2.gz LFNCODRCVBGYJX-UHFFFAOYSA-N 0 0 188.230 1.687 10 30 ADEERN CS/C(=N\c1ccccc1)NN 6928620 171021613 /nfs/dbraw/zinc/02/16/13/171021613.db2.gz FFJIAIXLFWXHCH-UHFFFAOYSA-N 0 0 181.264 1.500 10 30 ADEERN C#CCOC(=O)N/C=C/c1ccco1 3104769 171021754 /nfs/dbraw/zinc/02/17/54/171021754.db2.gz NEAIAKVYMMCXNL-AATRIKPKSA-N 0 0 191.186 1.610 10 30 ADEERN CC(=O)C[C@@H](C=O)c1ccccc1 36458975 171022865 /nfs/dbraw/zinc/02/28/65/171022865.db2.gz RZNFTONUJHJTGA-NSHDSACASA-N 0 0 176.215 1.948 10 30 ADEERN C#CC(=C)CCC(C)=O 36437494 171023028 /nfs/dbraw/zinc/02/30/28/171023028.db2.gz MCQSOSZHPCLBFN-UHFFFAOYSA-N 0 0 122.167 1.545 10 30 ADEERN CC(=O)C[C@H](C=O)c1ccccc1 36458976 171023262 /nfs/dbraw/zinc/02/32/62/171023262.db2.gz RZNFTONUJHJTGA-LLVKDONJSA-N 0 0 176.215 1.948 10 30 ADEERN C#C[C@@H](O)c1ccc2c(c1)OCO2 36438108 171023291 /nfs/dbraw/zinc/02/32/91/171023291.db2.gz CDLISZQDFZDWQT-MRVPVSSYSA-N 0 0 176.171 1.082 10 30 ADEERN O=C1C=C(C=Nc2nc[nH]n2)CCC1 9925831 171023321 /nfs/dbraw/zinc/02/33/21/171023321.db2.gz LBUQNUWGTIEWFG-BJMVGYQFSA-N 0 0 190.206 1.186 10 30 ADEERN COc1ccccc1O[C@H](C)C#N 11834641 171023454 /nfs/dbraw/zinc/02/34/54/171023454.db2.gz BQCLFTDHLDRQPH-MRVPVSSYSA-N 0 0 177.203 1.986 10 30 ADEERN N#Cc1nccn1Cc1ccccc1 75576257 171023458 /nfs/dbraw/zinc/02/34/58/171023458.db2.gz IYJCCWWFXUVDEC-UHFFFAOYSA-N 0 0 183.214 1.803 10 30 ADEERN COc1ccccc1O[C@@H](C)C#N 11834639 171023542 /nfs/dbraw/zinc/02/35/42/171023542.db2.gz BQCLFTDHLDRQPH-QMMMGPOBSA-N 0 0 177.203 1.986 10 30 ADEERN CCC#CCCCCO 139642063 171023602 /nfs/dbraw/zinc/02/36/02/171023602.db2.gz JQAHIGRMEIQAEL-UHFFFAOYSA-N 0 0 126.199 1.562 10 30 ADEERN N#Cc1ccccc1NCc1cc[nH]n1 36900056 171023723 /nfs/dbraw/zinc/02/37/23/171023723.db2.gz FJBCFMNBXASDSR-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN N#C[C@@H](Cc1ccccc1)NC1CC1 36924898 171023743 /nfs/dbraw/zinc/02/37/43/171023743.db2.gz WAHDVIOGIPDQAD-GFCCVEGCSA-N 0 0 186.258 1.873 10 30 ADEERN Cc1ccnc(-n2ncc(C#N)c2N)c1 11568489 171024083 /nfs/dbraw/zinc/02/40/83/171024083.db2.gz OJPBZXMOXAHHHB-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN Cc1ccccc1OCC=O 11569700 171024086 /nfs/dbraw/zinc/02/40/86/171024086.db2.gz CGXCLAMOPZSSDI-UHFFFAOYSA-N 0 0 150.177 1.573 10 30 ADEERN Nc1ccc(Cl)cc1C(=O)NO 11736404 171024106 /nfs/dbraw/zinc/02/41/06/171024106.db2.gz QXWGUYFUOSHVHY-UHFFFAOYSA-N 0 0 186.598 1.041 10 30 ADEERN N#Cc1ccc([C@H](C#N)NC2CC2)cc1 36924811 171024139 /nfs/dbraw/zinc/02/41/39/171024139.db2.gz QYNAZBTWCNRONA-LBPRGKRZSA-N 0 0 197.241 1.875 10 30 ADEERN N#Cc1ccc([C@@H](C#N)NC2CC2)cc1 36924810 171024218 /nfs/dbraw/zinc/02/42/18/171024218.db2.gz QYNAZBTWCNRONA-GFCCVEGCSA-N 0 0 197.241 1.875 10 30 ADEERN N#C[C@@H]1CC(=O)N(C2CCCCC2)C1 11893867 171024821 /nfs/dbraw/zinc/02/48/21/171024821.db2.gz USPLSKQICBFKBF-VIFPVBQESA-N 0 0 192.262 1.691 10 30 ADEERN N#C[C@@H]1CC(=O)N(C2CCCC2)C1 11893861 171024912 /nfs/dbraw/zinc/02/49/12/171024912.db2.gz BXAZXFPQBNPRIP-QMMMGPOBSA-N 0 0 178.235 1.301 10 30 ADEERN N#C[C@@H]1CC(=O)N(Cc2ccco2)C1 11893898 171024929 /nfs/dbraw/zinc/02/49/29/171024929.db2.gz CBFWJGULLFFSAZ-QMMMGPOBSA-N 0 0 190.202 1.152 10 30 ADEERN Cc1cc(CCC=O)co1 148416644 344054423 /nfs/dbraw/zinc/05/44/23/344054423.db2.gz VCGUPNYINOVGFE-UHFFFAOYSA-N 0 0 138.166 1.720 10 30 ADEERN C=C[C@H]1OC(=O)N[C@H]1C(C)C 38362940 171026412 /nfs/dbraw/zinc/02/64/12/171026412.db2.gz ZIOMABMTSSKCDC-RQJHMYQMSA-N 0 0 155.197 1.305 10 30 ADEERN C/C=C\CC#N 13526271 171027040 /nfs/dbraw/zinc/02/70/40/171027040.db2.gz UVKXJAUUKPDDNW-IHWYPQMZSA-N 0 0 81.118 1.476 10 30 ADEERN N#CCNC(=O)NC1CCCCC1 13493671 171027328 /nfs/dbraw/zinc/02/73/28/171027328.db2.gz AKESXXDIDJUBLM-UHFFFAOYSA-N 0 0 181.239 1.142 10 30 ADEERN COC1=CC(=O)C(=O)c2ccccc21 13443862 171027442 /nfs/dbraw/zinc/02/74/42/171027442.db2.gz FZPFRAHWZGGZMO-UHFFFAOYSA-N 0 0 188.182 1.439 10 30 ADEERN C/C=C\CCC=O 13542723 171027504 /nfs/dbraw/zinc/02/75/04/171027504.db2.gz DPCMFIRORYQTCL-IHWYPQMZSA-N 0 0 98.145 1.542 10 30 endogenous,in-man ADEERN CC1(C)[C@H](CC=O)C[C@@H]2O[C@@]21C 13382833 171027728 /nfs/dbraw/zinc/02/77/28/171027728.db2.gz OSNRGQATWCHICL-WEDXCCLWSA-N 0 0 168.236 1.779 10 30 endogenous,in-man ADEERN CCC#CCCc1c[nH]cn1 13795220 171028007 /nfs/dbraw/zinc/02/80/07/171028007.db2.gz KXZPBLYVPNSMHH-UHFFFAOYSA-N 0 0 148.209 1.756 10 30 in-vivo ADEERN O=C1C=C(OC(=O)C2CC2)CC1 13836341 171028329 /nfs/dbraw/zinc/02/83/29/171028329.db2.gz KCMUIMGDWQTXFV-UHFFFAOYSA-N 0 0 166.176 1.186 10 30 ADEERN CC(=O)/C=C/c1cccc(C(N)=O)c1 13807923 171028404 /nfs/dbraw/zinc/02/84/04/171028404.db2.gz GRZPDEHKAOPZCQ-AATRIKPKSA-N 0 0 189.214 1.388 10 30 ADEERN c1ccc(C2OC[C@@H]3O[C@H]3CO2)cc1 15042610 171028858 /nfs/dbraw/zinc/02/88/58/171028858.db2.gz CUEWRDQTPIOQEG-UWVGGRQHSA-N 0 0 192.214 1.499 10 30 ADEERN CC(=O)/C=C/C1(O)CCCCC1 15780743 171029595 /nfs/dbraw/zinc/02/95/95/171029595.db2.gz BHDSHHRJRQMABX-VMPITWQZSA-N 0 0 168.236 1.827 10 30 ADEERN N#Cc1ccc2[nH]cc(CCO)c2c1 15935744 171029633 /nfs/dbraw/zinc/02/96/33/171029633.db2.gz GNTXTGMDAOXSPJ-UHFFFAOYSA-N 0 0 186.214 1.574 10 30 ADEERN CSC(=NCc1ccco1)NC#N 16010966 171030680 /nfs/dbraw/zinc/03/06/80/171030680.db2.gz AKCIVBBVXRRMIU-UHFFFAOYSA-N 0 0 195.247 1.569 10 30 ADEERN N#Cc1ccccc1Cn1ccc(N)n1 37418744 171031215 /nfs/dbraw/zinc/03/12/15/171031215.db2.gz FVFWYBXEIXJFTB-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN C/C=C/C(=O)[C@@H](O)C(C)C 17192871 171031578 /nfs/dbraw/zinc/03/15/78/171031578.db2.gz PISGFDGTPRVQLD-ZJELKQJVSA-N 0 0 142.198 1.149 10 30 ADEERN CC(C)(C)C(=O)C(F)(F)C#N 17434672 171031901 /nfs/dbraw/zinc/03/19/01/171031901.db2.gz BDQNZEYYCYLVAC-UHFFFAOYSA-N 0 0 161.151 1.760 10 30 ADEERN C#CCC[NH2+]C1CCC(C(=O)[O-])CC1 37472062 171032028 /nfs/dbraw/zinc/03/20/28/171032028.db2.gz YNJUUBWDTCDEBA-UHFFFAOYSA-N 0 0 195.262 1.243 10 30 ADEERN CC(=O)C[C@H](C)C(C)(C)C=O 17712775 171032261 /nfs/dbraw/zinc/03/22/61/171032261.db2.gz ASTVNWOMIGONEA-ZETCQYMHSA-N 0 0 156.225 1.827 10 30 ADEERN CC(=O)C[C@@H](C)C(C)(C)C=O 17712778 171032342 /nfs/dbraw/zinc/03/23/42/171032342.db2.gz ASTVNWOMIGONEA-SSDOTTSWSA-N 0 0 156.225 1.827 10 30 ADEERN c1cncc(C[C@H]2CO2)c1 18859226 171032707 /nfs/dbraw/zinc/03/27/07/171032707.db2.gz LIOSEXYLTCCZQK-QMMMGPOBSA-N 0 0 135.166 1.023 10 30 ADEERN CCCN[C@@H](C#N)C(C)(C)C 18685520 171032763 /nfs/dbraw/zinc/03/27/63/171032763.db2.gz GLVKRHSYZOWRMM-QMMMGPOBSA-N 0 0 154.257 1.924 10 30 ADEERN CSC(=NC#N)Nc1ccccn1 18007872 171032846 /nfs/dbraw/zinc/03/28/46/171032846.db2.gz ZBURZHIZKYDXHN-UHFFFAOYSA-N 0 0 192.247 1.694 10 30 ADEERN c1cncc(C[C@@H]2CO2)c1 18859224 171032946 /nfs/dbraw/zinc/03/29/46/171032946.db2.gz LIOSEXYLTCCZQK-MRVPVSSYSA-N 0 0 135.166 1.023 10 30 ADEERN N#C[C@@H](C1CC1)n1cccc1 19058322 171032960 /nfs/dbraw/zinc/03/29/60/171032960.db2.gz OKZSZIFWXGRLKK-VIFPVBQESA-N 0 0 146.193 1.963 10 30 ADEERN CSC(=NC(C)C)NC#N 18146100 171032961 /nfs/dbraw/zinc/03/29/61/171032961.db2.gz BRDZPPATOYKRKL-UHFFFAOYSA-N 0 0 157.242 1.184 10 30 ADEERN O=C1C=Cn2cccc2C1 18543229 171033017 /nfs/dbraw/zinc/03/30/17/171033017.db2.gz YIGXQNHTOBLVNA-UHFFFAOYSA-N 0 0 133.150 1.084 10 30 ADEERN Oc1cccc([C@@H]2CO2)c1 18887898 171033135 /nfs/dbraw/zinc/03/31/35/171033135.db2.gz MIXLDXVSQMNXOZ-QMMMGPOBSA-N 0 0 136.150 1.464 10 30 ADEERN Oc1cccc([C@H]2CO2)c1 18887901 171033152 /nfs/dbraw/zinc/03/31/52/171033152.db2.gz MIXLDXVSQMNXOZ-MRVPVSSYSA-N 0 0 136.150 1.464 10 30 ADEERN CC[C@@H](C)C(=O)N1CCC(=NO)CC1 19422840 171034009 /nfs/dbraw/zinc/03/40/09/171034009.db2.gz BHULWYDUDQCLEL-MRVPVSSYSA-N 0 0 198.266 1.485 10 30 ADEERN CC(C)CC(=O)N1CCC(=NO)CC1 19481409 171034059 /nfs/dbraw/zinc/03/40/59/171034059.db2.gz JFRQFSKWFNQKKM-UHFFFAOYSA-N 0 0 198.266 1.485 10 30 ADEERN N#CC/C=C/Cl 19430709 171034202 /nfs/dbraw/zinc/03/42/02/171034202.db2.gz NCWSGIDTDBAQAA-HNQUOIGGSA-N 0 0 101.536 1.653 10 30 ADEERN N#CCCCn1cccn1 19486581 171034206 /nfs/dbraw/zinc/03/42/06/171034206.db2.gz QRAHNDNYWZVFIC-UHFFFAOYSA-N 0 0 135.170 1.187 10 30 ADEERN COc1ccc2c(C#N)c(N)[nH]c2c1 19430198 171034296 /nfs/dbraw/zinc/03/42/96/171034296.db2.gz INAHKHUBCFHHGD-UHFFFAOYSA-N 0 0 187.202 1.630 10 30 ADEERN N#CCCCn1ccnc1 19474739 171034482 /nfs/dbraw/zinc/03/44/82/171034482.db2.gz AOMLKVXJPBZUTI-UHFFFAOYSA-N 0 0 135.170 1.187 10 30 ADEERN C=C(Cl)CC#N 19479444 171034501 /nfs/dbraw/zinc/03/45/01/171034501.db2.gz OLUOHHXYBBNVPD-UHFFFAOYSA-N 0 0 101.536 1.653 10 30 ADEERN N#C[C@@H](N)COc1cccc(F)c1 19665728 171034838 /nfs/dbraw/zinc/03/48/38/171034838.db2.gz IVBHXUDBTQWSBN-MRVPVSSYSA-N 0 0 180.182 1.055 10 30 ADEERN N#CCCCN1CCCCCC1=O 19508177 171034861 /nfs/dbraw/zinc/03/48/61/171034861.db2.gz HYNCTDISIAGLKE-UHFFFAOYSA-N 0 0 180.251 1.693 10 30 ADEERN N#Cc1c(F)cc2ccccn12 19616173 171034956 /nfs/dbraw/zinc/03/49/56/171034956.db2.gz FQCIFQCBBOCHGJ-UHFFFAOYSA-N 0 0 160.151 1.950 10 30 ADEERN N#CCCOc1cccc(C#N)c1 19509830 171034961 /nfs/dbraw/zinc/03/49/61/171034961.db2.gz UXQNVXVFOXJZNR-UHFFFAOYSA-N 0 0 172.187 1.851 10 30 ADEERN N#C[C@@H](N)CCOc1cccc(F)c1 19666500 171034984 /nfs/dbraw/zinc/03/49/84/171034984.db2.gz AIPBLZKIWUPWBQ-VIFPVBQESA-N 0 0 194.209 1.445 10 30 ADEERN N#C[C@H](N)COc1cccc(Cl)c1 19665748 171035006 /nfs/dbraw/zinc/03/50/06/171035006.db2.gz ZJJRRLHAXINRCD-QMMMGPOBSA-N 0 0 196.637 1.570 10 30 ADEERN Cc1ccccc1OC[C@@H](N)C#N 19665704 171035086 /nfs/dbraw/zinc/03/50/86/171035086.db2.gz PLBCSFPQGOVFRM-VIFPVBQESA-N 0 0 176.219 1.225 10 30 ADEERN N#C[C@H](N)COc1ccc(F)cc1 19665737 171035106 /nfs/dbraw/zinc/03/51/06/171035106.db2.gz ZFMQOQOVLIFRKL-QMMMGPOBSA-N 0 0 180.182 1.055 10 30 ADEERN N#C[C@@H](N)COc1cccc(Cl)c1 19665745 171035142 /nfs/dbraw/zinc/03/51/42/171035142.db2.gz ZJJRRLHAXINRCD-MRVPVSSYSA-N 0 0 196.637 1.570 10 30 ADEERN C=C(C)[C@@H]1CC(N)=C(C(C)=O)C1 19703059 171035170 /nfs/dbraw/zinc/03/51/70/171035170.db2.gz CPSNYJIBUBJXNL-QMMMGPOBSA-N 0 0 165.236 1.774 10 30 ADEERN N#C[C@@H](N)COc1ccc(F)c(F)c1 19666015 171035199 /nfs/dbraw/zinc/03/51/99/171035199.db2.gz XMQWTOMWLOQAEL-ZCFIWIBFSA-N 0 0 198.172 1.194 10 30 ADEERN N#C[C@@H](N)COc1ccccc1F 19665722 171035237 /nfs/dbraw/zinc/03/52/37/171035237.db2.gz HNDUZERCSIYXCN-SSDOTTSWSA-N 0 0 180.182 1.055 10 30 ADEERN N#C[C@H](N)COc1cccc(F)c1 19665731 171035250 /nfs/dbraw/zinc/03/52/50/171035250.db2.gz IVBHXUDBTQWSBN-QMMMGPOBSA-N 0 0 180.182 1.055 10 30 ADEERN N#C[C@H](N)COc1ccc(F)c(F)c1 19666019 171035269 /nfs/dbraw/zinc/03/52/69/171035269.db2.gz XMQWTOMWLOQAEL-LURJTMIESA-N 0 0 198.172 1.194 10 30 ADEERN Cc1ccccc1OC[C@H](N)C#N 19665707 171035295 /nfs/dbraw/zinc/03/52/95/171035295.db2.gz PLBCSFPQGOVFRM-SECBINFHSA-N 0 0 176.219 1.225 10 30 ADEERN N#C[C@H](N)COc1ccccc1Cl 19665743 171035324 /nfs/dbraw/zinc/03/53/24/171035324.db2.gz OFLJKSSEBAICGU-ZETCQYMHSA-N 0 0 196.637 1.570 10 30 ADEERN N#C[C@H](N)COc1ccccc1F 19665725 171035359 /nfs/dbraw/zinc/03/53/59/171035359.db2.gz HNDUZERCSIYXCN-ZETCQYMHSA-N 0 0 180.182 1.055 10 30 ADEERN N#C[C@@H](N)COc1ccccc1Cl 19665740 171035369 /nfs/dbraw/zinc/03/53/69/171035369.db2.gz OFLJKSSEBAICGU-SSDOTTSWSA-N 0 0 196.637 1.570 10 30 ADEERN N#C[C@@H](N)COc1ccc(Cl)cc1 19665751 171035444 /nfs/dbraw/zinc/03/54/44/171035444.db2.gz AZBCZNLHDAHUTD-MRVPVSSYSA-N 0 0 196.637 1.570 10 30 ADEERN N#CCCN1CCCCCCC1=O 19506200 171035447 /nfs/dbraw/zinc/03/54/47/171035447.db2.gz MOEOLEACHWCMOG-UHFFFAOYSA-N 0 0 180.251 1.693 10 30 ADEERN N#C[C@H](N)COc1ccc(Cl)cc1 19665754 171035456 /nfs/dbraw/zinc/03/54/56/171035456.db2.gz AZBCZNLHDAHUTD-QMMMGPOBSA-N 0 0 196.637 1.570 10 30 ADEERN N#C[C@@H](N)COc1ccc(F)cc1 19665734 171035467 /nfs/dbraw/zinc/03/54/67/171035467.db2.gz ZFMQOQOVLIFRKL-MRVPVSSYSA-N 0 0 180.182 1.055 10 30 ADEERN N#C[C@@H](N)c1c[nH]c2ccccc12 19779360 171035648 /nfs/dbraw/zinc/03/56/48/171035648.db2.gz NOSZSZYJAJBHFU-SECBINFHSA-N 0 0 171.203 1.691 10 30 ADEERN N#C[C@H](N)c1c[nH]c2ccccc12 19779359 171035729 /nfs/dbraw/zinc/03/57/29/171035729.db2.gz NOSZSZYJAJBHFU-VIFPVBQESA-N 0 0 171.203 1.691 10 30 ADEERN N#C[C@@H]1CC(=O)Nc2ccccc21 19779148 171035754 /nfs/dbraw/zinc/03/57/54/171035754.db2.gz ZXJBHICWOCZQAP-ZETCQYMHSA-N 0 0 172.187 1.636 10 30 ADEERN CN(C)[C@@H](C#N)c1cccnc1 19933963 171036428 /nfs/dbraw/zinc/03/64/28/171036428.db2.gz HNPSDHUXMQKYKG-VIFPVBQESA-N 0 0 161.208 1.208 10 30 ADEERN CC(C)(C)SC[C@@H]1CO1 19870405 171036446 /nfs/dbraw/zinc/03/64/46/171036446.db2.gz CNWLNKDWKPLCAT-LURJTMIESA-N 0 0 146.255 1.917 10 30 ADEERN CC(C)(C)SCC/C(N)=N/O 19870321 171036457 /nfs/dbraw/zinc/03/64/57/171036457.db2.gz DIYWNIOHOPRIEX-UHFFFAOYSA-N 0 0 176.285 1.655 10 30 ADEERN CN(C)[C@@H](C#N)c1ccccn1 19933911 171036532 /nfs/dbraw/zinc/03/65/32/171036532.db2.gz YAHJHLMGHCEQOE-VIFPVBQESA-N 0 0 161.208 1.208 10 30 ADEERN N#CC1(N2CCCC2)CCCC1 19935156 171036534 /nfs/dbraw/zinc/03/65/34/171036534.db2.gz IMHJQDPMRXKEFF-UHFFFAOYSA-N 0 0 164.252 1.919 10 30 ADEERN CC(C)(C)SC[C@H]1CO1 19870406 171036541 /nfs/dbraw/zinc/03/65/41/171036541.db2.gz CNWLNKDWKPLCAT-ZCFIWIBFSA-N 0 0 146.255 1.917 10 30 ADEERN N#C[C@H](c1ccncc1)N1CCCC1 19934014 171036576 /nfs/dbraw/zinc/03/65/76/171036576.db2.gz INXBUYLQBUNUMZ-LLVKDONJSA-N 0 0 187.246 1.742 10 30 ADEERN CN(C)[C@@H](C#N)c1ccc(F)cc1 19934217 171036583 /nfs/dbraw/zinc/03/65/83/171036583.db2.gz SQRIKHWBBGVCBV-JTQLQIEISA-N 0 0 178.210 1.952 10 30 ADEERN N#C[C@H](c1ccccn1)N1CCCC1 19933921 171036623 /nfs/dbraw/zinc/03/66/23/171036623.db2.gz KCOFDGQOFMFHHM-LLVKDONJSA-N 0 0 187.246 1.742 10 30 ADEERN N#CCNC(=O)Nc1ccccc1 19887549 171036634 /nfs/dbraw/zinc/03/66/34/171036634.db2.gz VDXIHQONTQNRCU-UHFFFAOYSA-N 0 0 175.191 1.332 10 30 ADEERN N#C[C@@H](c1ccncc1)N1CCCC1 19934016 171036646 /nfs/dbraw/zinc/03/66/46/171036646.db2.gz INXBUYLQBUNUMZ-NSHDSACASA-N 0 0 187.246 1.742 10 30 ADEERN N#C[C@H](c1ccco1)N1CCCC1 19933834 171036715 /nfs/dbraw/zinc/03/67/15/171036715.db2.gz DVDUAMWCIRFAGT-SECBINFHSA-N 0 0 176.219 1.940 10 30 ADEERN N#C[C@@H](c1ccco1)N1CCCC1 19933837 171036748 /nfs/dbraw/zinc/03/67/48/171036748.db2.gz DVDUAMWCIRFAGT-VIFPVBQESA-N 0 0 176.219 1.940 10 30 ADEERN N#CCCCOCC1CC1 19870794 171036752 /nfs/dbraw/zinc/03/67/52/171036752.db2.gz MWJJCZDAWDJZPY-UHFFFAOYSA-N 0 0 139.198 1.717 10 30 ADEERN CN(C)[C@@H](C#N)c1ccncc1 19934007 171036775 /nfs/dbraw/zinc/03/67/75/171036775.db2.gz FEJLSDWDDOIFFY-VIFPVBQESA-N 0 0 161.208 1.208 10 30 ADEERN N#C[C@@H](c1ccccn1)N1CCCC1 19933923 171036889 /nfs/dbraw/zinc/03/68/89/171036889.db2.gz KCOFDGQOFMFHHM-NSHDSACASA-N 0 0 187.246 1.742 10 30 ADEERN CCSCCC/C(N)=N/O 19870312 171036955 /nfs/dbraw/zinc/03/69/55/171036955.db2.gz ZKDLHZVBHDYTAI-UHFFFAOYSA-N 0 0 162.258 1.266 10 30 ADEERN N#C[C@H](NC1CC1)c1ccco1 19984468 171037178 /nfs/dbraw/zinc/03/71/78/171037178.db2.gz JAYVSYVQOQYSNN-QMMMGPOBSA-N 0 0 162.192 1.596 10 30 ADEERN N#C[C@H](NC1CC1)c1cccnc1 19985820 171037204 /nfs/dbraw/zinc/03/72/04/171037204.db2.gz QRIFNXSNVBPQNV-JTQLQIEISA-N 0 0 173.219 1.398 10 30 ADEERN N#C[C@@H](NC1CC1)c1ccccn1 19985368 171037235 /nfs/dbraw/zinc/03/72/35/171037235.db2.gz VSBGRLJVJARWOL-SNVBAGLBSA-N 0 0 173.219 1.398 10 30 ADEERN N#C[C@@H](NC1CC1)c1ccco1 19984464 171037267 /nfs/dbraw/zinc/03/72/67/171037267.db2.gz JAYVSYVQOQYSNN-MRVPVSSYSA-N 0 0 162.192 1.596 10 30 ADEERN N#C[C@@H](NC1CC1)c1cccnc1 19985816 171037268 /nfs/dbraw/zinc/03/72/68/171037268.db2.gz QRIFNXSNVBPQNV-SNVBAGLBSA-N 0 0 173.219 1.398 10 30 ADEERN N#C[C@@H](NC1CC1)c1ccncc1 19986257 171037269 /nfs/dbraw/zinc/03/72/69/171037269.db2.gz MGWHENFTGILMIN-SNVBAGLBSA-N 0 0 173.219 1.398 10 30 ADEERN N#C[C@H](NC1CC1)c1ccncc1 19986261 171037278 /nfs/dbraw/zinc/03/72/78/171037278.db2.gz MGWHENFTGILMIN-JTQLQIEISA-N 0 0 173.219 1.398 10 30 ADEERN N#C[C@H](NC1CC1)c1ccccn1 19985371 171037283 /nfs/dbraw/zinc/03/72/83/171037283.db2.gz VSBGRLJVJARWOL-JTQLQIEISA-N 0 0 173.219 1.398 10 30 ADEERN Cc1ccccc1CN[C@@H](C)C#N 20177454 171037639 /nfs/dbraw/zinc/03/76/39/171037639.db2.gz RBPKUWPDQQAGHM-JTQLQIEISA-N 0 0 174.247 1.997 10 30 ADEERN N#CC1(NC2CC2)CCCC1 20177777 171037791 /nfs/dbraw/zinc/03/77/91/171037791.db2.gz QZKRPVDNEJCABZ-UHFFFAOYSA-N 0 0 150.225 1.575 10 30 ADEERN N#CC1(NC2CC2)CCCCC1 20177884 171037851 /nfs/dbraw/zinc/03/78/51/171037851.db2.gz IURUECKVRWFTTP-UHFFFAOYSA-N 0 0 164.252 1.965 10 30 ADEERN N#CC1(N2CCC(O)CC2)CCCC1 20178869 171037991 /nfs/dbraw/zinc/03/79/91/171037991.db2.gz VIICPMCFBCGWBU-UHFFFAOYSA-N 0 0 194.278 1.279 10 30 ADEERN COc1ccccc1CN[C@@H](C)C#N 20177481 171038010 /nfs/dbraw/zinc/03/80/10/171038010.db2.gz GQAAEGUXIMWMRW-VIFPVBQESA-N 0 0 190.246 1.697 10 30 ADEERN Cc1ccccc1CN[C@H](C)C#N 20177453 171038032 /nfs/dbraw/zinc/03/80/32/171038032.db2.gz RBPKUWPDQQAGHM-SNVBAGLBSA-N 0 0 174.247 1.997 10 30 ADEERN C#CCOCc1nnsc1Cl 36820399 171038874 /nfs/dbraw/zinc/03/88/74/171038874.db2.gz OIPWKPDRKPNCII-UHFFFAOYSA-N 0 0 188.639 1.341 10 30 ADEERN N#CCCCN1CCCCC1=O 20296515 171039001 /nfs/dbraw/zinc/03/90/01/171039001.db2.gz YXBIJQCYQYNPJW-UHFFFAOYSA-N 0 0 166.224 1.303 10 30 ADEERN COc1ccc2[nH]cc(CC=O)c2c1 20446179 171039334 /nfs/dbraw/zinc/03/93/34/171039334.db2.gz XVHHCGDXCDKKLH-UHFFFAOYSA-N 0 0 189.214 1.918 10 30 in-vitro ADEERN N#Cc1ccccc1NCc1nc[nH]n1 37920162 171040249 /nfs/dbraw/zinc/04/02/49/171040249.db2.gz YLFYARWUYAJBDK-UHFFFAOYSA-N 0 0 199.217 1.288 10 30 ADEERN N#C[C@H](NCC1CC1)c1cccnc1 37946888 171040508 /nfs/dbraw/zinc/04/05/08/171040508.db2.gz CMTDCNZMESYXHY-NSHDSACASA-N 0 0 187.246 1.646 10 30 ADEERN O=C1C=Cc2ccc(O)cc21 21299806 171040598 /nfs/dbraw/zinc/04/05/98/171040598.db2.gz DCQPPDUQIFGFLO-UHFFFAOYSA-N 0 0 146.145 1.602 10 30 ADEERN N#C[C@@H](NCC1CC1)c1cccnc1 37946887 171040703 /nfs/dbraw/zinc/04/07/03/171040703.db2.gz CMTDCNZMESYXHY-LLVKDONJSA-N 0 0 187.246 1.646 10 30 ADEERN N#CCCOc1cccc([N+](=O)[O-])c1 37975821 171041023 /nfs/dbraw/zinc/04/10/23/171041023.db2.gz UAMIDPOCTCMDIB-UHFFFAOYSA-N 0 0 192.174 1.887 10 30 ADEERN N#CCC1(O)CCCCC1 21990463 171041121 /nfs/dbraw/zinc/04/11/21/171041121.db2.gz OWGBXJWMRAFGGX-UHFFFAOYSA-N 0 0 139.198 1.595 10 30 ADEERN N#C[C@@H](N)c1ccccc1OC(F)F 21949795 171041228 /nfs/dbraw/zinc/04/12/28/171041228.db2.gz XAJUZLJYGGXLCT-SSDOTTSWSA-N 0 0 198.172 1.811 10 30 ADEERN C=C[C@H]1OCCCC1=C 21990744 171041235 /nfs/dbraw/zinc/04/12/35/171041235.db2.gz KKKSOPITSLMRCK-MRVPVSSYSA-N 0 0 124.183 1.908 10 30 ADEERN Cc1ccccc1[C@@H](O)CC#N 21953131 171041242 /nfs/dbraw/zinc/04/12/42/171041242.db2.gz HESZQQGWKAYIJT-JTQLQIEISA-N 0 0 161.204 1.942 10 30 ADEERN N#CCCNCCc1ccco1 37979064 171041348 /nfs/dbraw/zinc/04/13/48/171041348.db2.gz HNNIADKIDXYAQT-UHFFFAOYSA-N 0 0 164.208 1.325 10 30 ADEERN Nc1ccc(F)c(F)c1CC=O 21985443 171041451 /nfs/dbraw/zinc/04/14/51/171041451.db2.gz XQEUCQHPHYGLDT-UHFFFAOYSA-N 0 0 171.146 1.288 10 30 ADEERN N#C[C@H](N)c1ccccc1OC(F)F 21949793 171041459 /nfs/dbraw/zinc/04/14/59/171041459.db2.gz XAJUZLJYGGXLCT-ZETCQYMHSA-N 0 0 198.172 1.811 10 30 ADEERN C=CCCCC[C@@H]1O[C@@H]1CO 21989675 171041478 /nfs/dbraw/zinc/04/14/78/171041478.db2.gz PTKFEGVGRHWHBU-DTWKUNHWSA-N 0 0 156.225 1.493 10 30 ADEERN CC(=O)OC1=CCCCC1=O 22003618 171041485 /nfs/dbraw/zinc/04/14/85/171041485.db2.gz STOYPPHPIKFQEC-UHFFFAOYSA-N 0 0 154.165 1.186 10 30 ADEERN Cc1ccccc1[C@H](O)CC#N 21953133 171041513 /nfs/dbraw/zinc/04/15/13/171041513.db2.gz HESZQQGWKAYIJT-SNVBAGLBSA-N 0 0 161.204 1.942 10 30 ADEERN N#C[C@@H](N)c1ccc(OC(F)F)cc1 22211586 171041828 /nfs/dbraw/zinc/04/18/28/171041828.db2.gz ZOYXVJBBCMCUON-MRVPVSSYSA-N 0 0 198.172 1.811 10 30 ADEERN N#C[C@H](N)c1ccc(OC(F)F)cc1 22211583 171042216 /nfs/dbraw/zinc/04/22/16/171042216.db2.gz ZOYXVJBBCMCUON-QMMMGPOBSA-N 0 0 198.172 1.811 10 30 ADEERN N#Cc1ccccc1NCc1cn[nH]c1 38006659 171042663 /nfs/dbraw/zinc/04/26/63/171042663.db2.gz NJCOTEFPFHIYJR-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN N#Cc1ncc2ccccn12 24551402 171044033 /nfs/dbraw/zinc/04/40/33/171044033.db2.gz WJDHDFXSMWEFRW-UHFFFAOYSA-N 0 0 143.149 1.206 10 30 ADEERN CC#C[C@H]1Cc2ccsc2C(=N)N1 25982591 171044171 /nfs/dbraw/zinc/04/41/71/171044171.db2.gz FPIJYFMUGDPADO-QMMMGPOBSA-N 0 0 190.271 1.401 10 30 ADEERN CC#C[C@@H]1Cc2ccsc2C(=N)N1 25982582 171044537 /nfs/dbraw/zinc/04/45/37/171044537.db2.gz FPIJYFMUGDPADO-MRVPVSSYSA-N 0 0 190.271 1.401 10 30 ADEERN CC(=O)/C=C1\CC[C@H](C)O1 38522642 171044630 /nfs/dbraw/zinc/04/46/30/171044630.db2.gz IOTIWGSZUNUQRZ-QAZRXNLGSA-N 0 0 140.182 1.658 10 30 ADEERN N#CCCCOCCc1ccccn1 26516422 171044637 /nfs/dbraw/zinc/04/46/37/171044637.db2.gz QDTIVDHXKJPLDE-UHFFFAOYSA-N 0 0 190.246 1.944 10 30 ADEERN [N-]=[N+]=Nc1nccnc1N 38415707 171044782 /nfs/dbraw/zinc/04/47/82/171044782.db2.gz ARAXRSDKOKBMSH-UHFFFAOYSA-N 0 0 136.118 1.001 10 30 ADEERN CC(=O)/C=C1\CC[C@@H](C)O1 38522641 171045112 /nfs/dbraw/zinc/04/51/12/171045112.db2.gz IOTIWGSZUNUQRZ-KBUNYLKBSA-N 0 0 140.182 1.658 10 30 ADEERN N#CCCCCn1ccc([N+](=O)[O-])n1 38842971 171045789 /nfs/dbraw/zinc/04/57/89/171045789.db2.gz ZUXOHKDGFDBNNW-UHFFFAOYSA-N 0 0 194.194 1.485 10 30 ADEERN COc1ccccc1C1=CC(=O)CO1 26734489 171046025 /nfs/dbraw/zinc/04/60/25/171046025.db2.gz RRQOAPFVAOIXHY-UHFFFAOYSA-N 0 0 190.198 1.635 10 30 ADEERN CN(C)C(=S)Nc1ccc(F)cc1 39842752 171046304 /nfs/dbraw/zinc/04/63/04/171046304.db2.gz KLZBBZDRSCOSOH-UHFFFAOYSA-O 0 0 199.274 1.796 10 30 ADEERN CN(C)c1nc2ncccc2cc1C#N 39208439 171046529 /nfs/dbraw/zinc/04/65/29/171046529.db2.gz RPAYJRAKJXIWHL-UHFFFAOYSA-N 0 0 198.229 1.567 10 30 ADEERN CC(=O)/C=C/c1cccc(O)c1O 28524074 171047424 /nfs/dbraw/zinc/04/74/24/171047424.db2.gz PSHASQSQASBNKK-AATRIKPKSA-N 0 0 178.187 1.700 10 30 ADEERN NC(N=O)NCc1ccc(Cl)cc1 29317276 171047603 /nfs/dbraw/zinc/04/76/03/171047603.db2.gz UEHVKAQYKLEPST-UHFFFAOYSA-N 0 0 199.641 1.134 10 30 ADEERN N#CC1(N2CCC(=O)CC2)CCCC1 28492758 171047688 /nfs/dbraw/zinc/04/76/88/171047688.db2.gz YETGRYXHXRYUNX-UHFFFAOYSA-N 0 0 192.262 1.488 10 30 ADEERN OCC/N=C/c1cc(Cl)ccc1O 28709170 171047747 /nfs/dbraw/zinc/04/77/47/171047747.db2.gz DRWAJMXWWLLMCR-IZZDOVSWSA-N 0 0 199.637 1.457 10 30 ADEERN [N-]=[N+]=NC1=NC=CC2=NC=NC21 29220969 171047753 /nfs/dbraw/zinc/04/77/53/171047753.db2.gz VOXHODGCKZIQKE-UHFFFAOYSA-N 0 0 160.140 1.900 10 30 ADEERN CC(=O)/C=C/c1cc(O)ccc1O 28525522 171048026 /nfs/dbraw/zinc/04/80/26/171048026.db2.gz QMGCGQZBFYLMPR-NSCUHMNNSA-N 0 0 178.187 1.700 10 30 ADEERN N#Cc1ncc(-c2ccccc2)nc1N 39931144 171048093 /nfs/dbraw/zinc/04/80/93/171048093.db2.gz DIAVJBHFXPRPFJ-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN SCCOC1CCCC1 31555325 171048342 /nfs/dbraw/zinc/04/83/42/171048342.db2.gz IXLAMFCEGHIAON-UHFFFAOYSA-N 0 0 146.255 1.875 10 30 ADEERN CN(C)c1nc(Cl)nc(N=[N+]=[N-])n1 31623461 171048790 /nfs/dbraw/zinc/04/87/90/171048790.db2.gz HXAJGSQJDVEQAB-UHFFFAOYSA-N 0 0 199.605 1.533 10 30 ADEERN N#CCCC(=O)c1ccccc1O 31990393 171049189 /nfs/dbraw/zinc/04/91/89/171049189.db2.gz HSFHLWDUTDASCF-UHFFFAOYSA-N 0 0 175.187 1.879 10 30 ADEERN N#CCCNc1ccc(O)cc1 32016277 171049240 /nfs/dbraw/zinc/04/92/40/171049240.db2.gz VPINVLFFKHNQBR-UHFFFAOYSA-N 0 0 162.192 1.718 10 30 ADEERN N#CCCNc1ccc2cn[nH]c2c1 32021015 171049294 /nfs/dbraw/zinc/04/92/94/171049294.db2.gz QDWZDLJWAUMANC-UHFFFAOYSA-N 0 0 186.218 1.888 10 30 ADEERN N#CCCNc1ccccc1O 32016278 171049350 /nfs/dbraw/zinc/04/93/50/171049350.db2.gz MBEVBCXNFSOBBZ-UHFFFAOYSA-N 0 0 162.192 1.718 10 30 ADEERN N#CCCNc1cccc(O)c1 32016279 171049352 /nfs/dbraw/zinc/04/93/52/171049352.db2.gz JCBVUSXYPSJVSB-UHFFFAOYSA-N 0 0 162.192 1.718 10 30 ADEERN O=C1C=C(c2cccnc2)CC1 32005877 171049414 /nfs/dbraw/zinc/04/94/14/171049414.db2.gz YAVOAPLWNIVMIN-UHFFFAOYSA-N 0 0 159.188 1.828 10 30 ADEERN COc1ccccc1[C@@H](C)C=O 32006265 171049416 /nfs/dbraw/zinc/04/94/16/171049416.db2.gz AYMWAROTXRELJQ-QMMMGPOBSA-N 0 0 164.204 1.998 10 30 ADEERN N#CCCC(=O)c1cccc(O)c1 31994143 171049492 /nfs/dbraw/zinc/04/94/92/171049492.db2.gz MKGRJFGWCBQJST-UHFFFAOYSA-N 0 0 175.187 1.879 10 30 ADEERN N#CC1(N2CCCC2)CCC1 32098731 171049546 /nfs/dbraw/zinc/04/95/46/171049546.db2.gz HRTGEMPQCMFQQL-UHFFFAOYSA-N 0 0 150.225 1.528 10 30 ADEERN CN(C)c1nc(C#N)cc(C2CC2)n1 32008042 171049705 /nfs/dbraw/zinc/04/97/05/171049705.db2.gz JVXLXCGOPJGIAO-UHFFFAOYSA-N 0 0 188.234 1.292 10 30 ADEERN N#CCCNc1ccc2c(c1)OCO2 32008201 171049723 /nfs/dbraw/zinc/04/97/23/171049723.db2.gz JACVOUKFKQPWJE-UHFFFAOYSA-N 0 0 190.202 1.741 10 30 ADEERN N#CCCCc1ncccc1N 38636327 171049753 /nfs/dbraw/zinc/04/97/53/171049753.db2.gz DYBCZGAECZNGOJ-UHFFFAOYSA-N 0 0 161.208 1.510 10 30 ADEERN O=C1C=C(c2ccccn2)CC1 32005876 171049800 /nfs/dbraw/zinc/04/98/00/171049800.db2.gz PBZNHKNFPCSVQG-UHFFFAOYSA-N 0 0 159.188 1.828 10 30 ADEERN CC(=O)/C=C/c1ccc(C=O)o1 32298147 171050300 /nfs/dbraw/zinc/05/03/00/171050300.db2.gz REZGTINXIIKRSG-NSCUHMNNSA-N 0 0 164.160 1.694 10 30 ADEERN [N-]=[N+]=Nc1ncc([N+](=O)[O-])cn1 33413747 171050439 /nfs/dbraw/zinc/05/04/39/171050439.db2.gz HKUZUYCFDFEUHL-UHFFFAOYSA-N 0 0 166.100 1.327 10 30 ADEERN CC#CC[C@@H](NC)C(F)(F)F 18689898 171050476 /nfs/dbraw/zinc/05/04/76/171050476.db2.gz BATPVHACGZDQQA-ZCFIWIBFSA-N 0 0 165.158 1.550 10 30 ADEERN CCO/C=N/c1nccnc1C#N 32297606 171050502 /nfs/dbraw/zinc/05/05/02/171050502.db2.gz CPXVPXHUMRCUFI-WUXMJOGZSA-N 0 0 176.179 1.045 10 30 ADEERN C#C[C@@H](NCCC)C(F)(F)F 18687648 171050631 /nfs/dbraw/zinc/05/06/31/171050631.db2.gz IWYHJUNTCVFRPD-ZCFIWIBFSA-N 0 0 165.158 1.550 10 30 ADEERN C=C=CC(=O)CC 32297111 171050655 /nfs/dbraw/zinc/05/06/55/171050655.db2.gz WHPRWRRWUAOFBL-UHFFFAOYSA-N 0 0 96.129 1.307 10 30 ADEERN CC1(C)Oc2ccc(CC=O)cc2O1 147276326 344043855 /nfs/dbraw/zinc/04/38/55/344043855.db2.gz YIFULSYZFZSTGH-UHFFFAOYSA-N 0 0 192.214 1.935 10 30 ADEERN N#CCC1(C#N)CCCC1 33359279 171050751 /nfs/dbraw/zinc/05/07/51/171050751.db2.gz GKUHYWPDYKMCSY-UHFFFAOYSA-N 0 0 134.182 1.984 10 30 ADEERN C/C=C/CCCC=O 33820555 171051193 /nfs/dbraw/zinc/05/11/93/171051193.db2.gz UDOAKURRCZMWOJ-NSCUHMNNSA-N 0 0 112.172 1.932 10 30 ADEERN N#CCCNc1ccccc1C(N)=O 33432810 171051290 /nfs/dbraw/zinc/05/12/90/171051290.db2.gz MBEWZRBQSPCNKF-UHFFFAOYSA-N 0 0 189.218 1.111 10 30 ADEERN N#CCCNc1cccc(C#N)c1 33432715 171051440 /nfs/dbraw/zinc/05/14/40/171051440.db2.gz FXJFHXCZEXVPMR-UHFFFAOYSA-N 0 0 171.203 1.884 10 30 ADEERN CC(C)/N=C1/C(=O)Nc2ccccc21 33641788 171051666 /nfs/dbraw/zinc/05/16/66/171051666.db2.gz SDQYDYCGDUDVCR-UHFFFAOYSA-N 0 0 188.230 1.836 10 30 ADEERN N#CCCNc1cccc([N+](=O)[O-])c1 33432822 171051738 /nfs/dbraw/zinc/05/17/38/171051738.db2.gz FFHJVHBNUZUPPN-UHFFFAOYSA-N 0 0 191.190 1.920 10 30 ADEERN N#CCCNc1ccc(C(N)=O)cc1 33432811 171051753 /nfs/dbraw/zinc/05/17/53/171051753.db2.gz GREIIOSSHIYMID-UHFFFAOYSA-N 0 0 189.218 1.111 10 30 ADEERN N#Cc1c(N)oc2c1CCC2 33464691 171051779 /nfs/dbraw/zinc/05/17/79/171051779.db2.gz LMHZMUBZBSANNX-UHFFFAOYSA-N 0 0 148.165 1.222 10 30 ADEERN N#CCCNc1ccccc1C#N 33432713 171051812 /nfs/dbraw/zinc/05/18/12/171051812.db2.gz BOYRDKSWAFJISQ-UHFFFAOYSA-N 0 0 171.203 1.884 10 30 ADEERN CC(C)=C1CC[C@@H](C)[C@H](O)C1=O 33951354 171052382 /nfs/dbraw/zinc/05/23/82/171052382.db2.gz NERBQKYEUCKPMC-APPZFPTMSA-N 0 0 168.236 1.683 10 30 ADEERN C[S@@](=O)c1ccccc1CC#N 34068560 171052462 /nfs/dbraw/zinc/05/24/62/171052462.db2.gz RLVUNTYFANWVDJ-LBPRGKRZSA-N 0 0 179.244 1.490 10 30 ADEERN CCCC#C/C=C/CO 33925935 171052479 /nfs/dbraw/zinc/05/24/79/171052479.db2.gz SYVHKRUNHCMTTH-VOTSOKGWSA-N 0 0 124.183 1.338 10 30 ADEERN CC=CCC1=C(C)[C@H](O)CC1=O 33846083 171052534 /nfs/dbraw/zinc/05/25/34/171052534.db2.gz YLKLJBPHNWWPSF-ZBJFTSOASA-N 0 0 166.220 1.603 10 30 ADEERN CCSC(C)(C)C=O 34115170 171052951 /nfs/dbraw/zinc/05/29/51/171052951.db2.gz PICFRXIZFATRER-UHFFFAOYSA-N 0 0 132.228 1.717 10 30 ADEERN O=S1(=O)CC[C@@H](c2ccccc2)O1 34161378 171053009 /nfs/dbraw/zinc/05/30/09/171053009.db2.gz XOIITSNFWVWVJY-VIFPVBQESA-N 0 0 198.243 1.478 10 30 ADEERN O=C1C=Cc2c(O)cccc2C1=O 34144186 171053011 /nfs/dbraw/zinc/05/30/11/171053011.db2.gz ZVTUGVWVPIYMJR-UHFFFAOYSA-N 0 0 174.155 1.171 10 30 ADEERN N#CCCC1CCN(C=O)CC1 34134818 171053017 /nfs/dbraw/zinc/05/30/17/171053017.db2.gz AMQAHMWJVXXZOL-UHFFFAOYSA-N 0 0 166.224 1.159 10 30 ADEERN N#CCC1(O)CCCCCC1 34075565 171053041 /nfs/dbraw/zinc/05/30/41/171053041.db2.gz ZEFKCEMRMHFOSW-UHFFFAOYSA-N 0 0 153.225 1.985 10 30 ADEERN CC(=O)C[C@@H]1CCC[C@H]1C=O 34133268 171053296 /nfs/dbraw/zinc/05/32/96/171053296.db2.gz XPCOBUUOIMCHER-IUCAKERBSA-N 0 0 154.209 1.581 10 30 ADEERN N#Cc1c(N)c(F)c(F)c(C#N)c1F 34085629 171053298 /nfs/dbraw/zinc/05/32/98/171053298.db2.gz MDJWWLDAOILRHU-UHFFFAOYSA-N 0 0 197.119 1.429 10 30 ADEERN CC(=O)C=C1CCCCN1 34104350 171053334 /nfs/dbraw/zinc/05/33/34/171053334.db2.gz GQTROZSIASULKJ-VURMDHGXSA-N 0 0 139.198 1.233 10 30 ADEERN N#Cc1c(N)nsc1N1CCCC1 34240174 171053604 /nfs/dbraw/zinc/05/36/04/171053604.db2.gz CCVCNMRMYWLTPW-UHFFFAOYSA-N 0 0 194.263 1.197 10 30 ADEERN N#Cc1nc(-c2ccco2)cnc1N 34264897 171053726 /nfs/dbraw/zinc/05/37/26/171053726.db2.gz QUIMUGFYPSAOGV-UHFFFAOYSA-N 0 0 186.174 1.190 10 30 ADEERN N#CCCC1CCC(O)CC1 34206847 171053827 /nfs/dbraw/zinc/05/38/27/171053827.db2.gz OYPWAAUYPWDXPW-UHFFFAOYSA-N 0 0 153.225 1.841 10 30 ADEERN CC(=O)/C=C/C(=O)C(C)C 34179290 171053830 /nfs/dbraw/zinc/05/38/30/171053830.db2.gz BWSZTLQPKADLGT-SNAWJCMRSA-N 0 0 140.182 1.357 10 30 ADEERN CC(=O)Nc1c(C#N)ccnc1C 34188848 171053852 /nfs/dbraw/zinc/05/38/52/171053852.db2.gz YZRNFHYTQRKRPH-UHFFFAOYSA-N 0 0 175.191 1.220 10 30 ADEERN CN(C)c1cncc(C#N)c1 34179342 171054081 /nfs/dbraw/zinc/05/40/81/171054081.db2.gz ZSRKENDJHBMIHI-UHFFFAOYSA-N 0 0 147.181 1.019 10 30 ADEERN N#Cc1c(N)cnn1-c1ccccc1 34227000 171054159 /nfs/dbraw/zinc/05/41/59/171054159.db2.gz FVLDCENTRAKGRV-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1c(N)ccc2nccnc12 34334164 171054439 /nfs/dbraw/zinc/05/44/39/171054439.db2.gz PBFQPNIZJZFNGA-UHFFFAOYSA-N 0 0 170.175 1.084 10 30 ADEERN CC(=O)C[C@H](C)CC=O 34412642 171054523 /nfs/dbraw/zinc/05/45/23/171054523.db2.gz YSJGFZKUCZEJSW-ZCFIWIBFSA-N 0 0 128.171 1.191 10 30 ADEERN C=C(C)C(=O)CCOC 34406715 171054692 /nfs/dbraw/zinc/05/46/92/171054692.db2.gz KNOKLWFMPSMQCY-UHFFFAOYSA-N 0 0 128.171 1.168 10 30 ADEERN CC(=O)C[C@@H](C)CC=O 34412641 171054889 /nfs/dbraw/zinc/05/48/89/171054889.db2.gz YSJGFZKUCZEJSW-LURJTMIESA-N 0 0 128.171 1.191 10 30 ADEERN C#C[C@@H](O)c1c(F)cccc1F 34363317 171054945 /nfs/dbraw/zinc/05/49/45/171054945.db2.gz CIBMTAAXRLQQOC-MRVPVSSYSA-N 0 0 168.142 1.631 10 30 ADEERN N#CC1(C#N)CCC1 34407469 171055093 /nfs/dbraw/zinc/05/50/93/171055093.db2.gz NLIIZKKTTLNFRW-UHFFFAOYSA-N 0 0 106.128 1.204 10 30 ADEERN CC(=O)O[C@@H](C#N)c1cccs1 34300726 171055146 /nfs/dbraw/zinc/05/51/46/171055146.db2.gz OGBFVUFNOVWWLV-ZETCQYMHSA-N 0 0 181.216 1.876 10 30 ADEERN N#CCCC(=O)N1CCCCC1 34413265 171055183 /nfs/dbraw/zinc/05/51/83/171055183.db2.gz OSNMRKWDDGMPTN-UHFFFAOYSA-N 0 0 166.224 1.303 10 30 ADEERN CSC(=NCC(F)(F)F)NC#N 34348406 171055185 /nfs/dbraw/zinc/05/51/85/171055185.db2.gz MXRRFLNFYRKHSW-UHFFFAOYSA-N 0 0 197.185 1.338 10 30 ADEERN N#Cc1nccn1Cc1cccs1 34304250 171055203 /nfs/dbraw/zinc/05/52/03/171055203.db2.gz RAIQDISTBLXFFG-UHFFFAOYSA-N 0 0 189.243 1.865 10 30 ADEERN CC(=O)/C=C/C1(C)CC1 34353300 171055220 /nfs/dbraw/zinc/05/52/20/171055220.db2.gz FAAMQFFTSATJRM-ONEGZZNKSA-N 0 0 124.183 1.932 10 30 ADEERN N#CC1(C#N)CCCC1 34492841 171055443 /nfs/dbraw/zinc/05/54/43/171055443.db2.gz VIONVMHMAKDDDM-UHFFFAOYSA-N 0 0 120.155 1.594 10 30 ADEERN N#Cc1nc2cccc3ccc(=O)n1c32 34480510 171055469 /nfs/dbraw/zinc/05/54/69/171055469.db2.gz KAIGYCYNZXSRGE-UHFFFAOYSA-N 0 0 195.181 1.157 10 30 ADEERN C=C(C)C(=O)C(F)(F)F 34540097 171055482 /nfs/dbraw/zinc/05/54/82/171055482.db2.gz CKFALCUNMNJMRM-UHFFFAOYSA-N 0 0 138.088 1.694 10 30 ADEERN CC(=O)/C=C/CCCC=O 34539825 171055751 /nfs/dbraw/zinc/05/57/51/171055751.db2.gz PJSILQLIVUKNJY-GQCTYLIASA-N 0 0 140.182 1.501 10 30 ADEERN SCCn1cnc2ccccc21 34526829 171055894 /nfs/dbraw/zinc/05/58/94/171055894.db2.gz RJNFOYZSIWLCOJ-UHFFFAOYSA-N 0 0 178.260 1.966 10 30 ADEERN CC(=O)CCC(C)(C)C=O 34596260 171056265 /nfs/dbraw/zinc/05/62/65/171056265.db2.gz IGFYQTMEAMWUOC-UHFFFAOYSA-N 0 0 142.198 1.581 10 30 ADEERN CCC/N=C1/OCC=C1OC 34582592 171056374 /nfs/dbraw/zinc/05/63/74/171056374.db2.gz KRRSQWSGUYPXEC-CMDGGOBGSA-N 0 0 155.197 1.355 10 30 ADEERN CC(=O)CCCCC=O 34598896 171056405 /nfs/dbraw/zinc/05/64/05/171056405.db2.gz VAMUJZGXPJBNCL-UHFFFAOYSA-N 0 0 128.171 1.335 10 30 ADEERN C=CC(=O)CCCC(=O)OC 34588080 171056700 /nfs/dbraw/zinc/05/67/00/171056700.db2.gz ONGNQDROOOWKJT-UHFFFAOYSA-N 0 0 156.181 1.085 10 30 ADEERN CCCCc1ccc(C#N)c(=O)[nH]1 34545802 171056730 /nfs/dbraw/zinc/05/67/30/171056730.db2.gz GKHPDWUKQJHOBM-UHFFFAOYSA-N 0 0 176.219 1.589 10 30 ADEERN N#CC1(C#N)O[C@H]1c1ccccc1 34621950 171056744 /nfs/dbraw/zinc/05/67/44/171056744.db2.gz FXQHQOZGEJSOST-VIFPVBQESA-N 0 0 170.171 1.544 10 30 ADEERN CC(=O)C=CCC1(C)C(=O)CCC1=O 34565967 171056774 /nfs/dbraw/zinc/05/67/74/171056774.db2.gz PWKCWWJMQIISNQ-ONEGZZNKSA-N 0 0 194.230 1.460 10 30 ADEERN N#CC1(C#N)O[C@@H]1c1ccccc1 34621949 171056810 /nfs/dbraw/zinc/05/68/10/171056810.db2.gz FXQHQOZGEJSOST-SECBINFHSA-N 0 0 170.171 1.544 10 30 ADEERN SCCc1cn2ccccc2n1 34561969 171056836 /nfs/dbraw/zinc/05/68/36/171056836.db2.gz XYOYXJZHKQDJJK-UHFFFAOYSA-N 0 0 178.260 1.807 10 30 ADEERN CCCN[C@@H](C#N)CC(C)C 34939523 171057069 /nfs/dbraw/zinc/05/70/69/171057069.db2.gz RTOUKJGAYOEWLC-SECBINFHSA-N 0 0 154.257 1.924 10 30 ADEERN N#Cc1ccccc1NCCCO 34652390 171057131 /nfs/dbraw/zinc/05/71/31/171057131.db2.gz ODBBLUCCQWJMGY-UHFFFAOYSA-N 0 0 176.219 1.353 10 30 ADEERN c1cc(CCCOC[C@H]2CO2)ccn1 34958536 171057167 /nfs/dbraw/zinc/05/71/67/171057167.db2.gz OQONMHGNFQXTIN-NSHDSACASA-N 0 0 193.246 1.430 10 30 ADEERN COC(=O)c1c(CC#N)csc1N 34758753 171057205 /nfs/dbraw/zinc/05/72/05/171057205.db2.gz BWWCONSDJOMBRO-UHFFFAOYSA-N 0 0 196.231 1.183 10 30 ADEERN c1cc(CCCOC[C@@H]2CO2)ccn1 34958535 171057408 /nfs/dbraw/zinc/05/74/08/171057408.db2.gz OQONMHGNFQXTIN-LLVKDONJSA-N 0 0 193.246 1.430 10 30 ADEERN C=C(CO)C(=O)OCc1ccccc1 69593124 171058190 /nfs/dbraw/zinc/05/81/90/171058190.db2.gz SVRKWNZMRCEGIX-UHFFFAOYSA-N 0 0 192.214 1.278 10 30 ADEERN N#Cc1ccc2ccn(N)c2c1 35323047 171058679 /nfs/dbraw/zinc/05/86/79/171058679.db2.gz VVWCYPGAVFYMGV-UHFFFAOYSA-N 0 0 157.176 1.227 10 30 ADEERN C=C(Br)CCC=O 35564987 171058870 /nfs/dbraw/zinc/05/88/70/171058870.db2.gz HWNIKMWOKPJLHW-UHFFFAOYSA-N 0 0 163.014 1.874 10 30 ADEERN Cc1ccnc(C#N)c1F 35570134 171058916 /nfs/dbraw/zinc/05/89/16/171058916.db2.gz KMNYPJRYCDTVLC-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN N#CCCCN1C(=O)CCCCC1=O 35328130 171058956 /nfs/dbraw/zinc/05/89/56/171058956.db2.gz ICTBTIGEPYIPOS-UHFFFAOYSA-N 0 0 194.234 1.219 10 30 ADEERN N#CCCC1(CCO)CC1 35570310 171059138 /nfs/dbraw/zinc/05/91/38/171059138.db2.gz KPYIYNVESXODCE-UHFFFAOYSA-N 0 0 139.198 1.453 10 30 ADEERN N#CCCCCSCCO 35611640 171059301 /nfs/dbraw/zinc/05/93/01/171059301.db2.gz ITXRMISACJWAHB-UHFFFAOYSA-N 0 0 159.254 1.406 10 30 ADEERN N#Cc1c(F)cccc1NC(N)=O 36157359 171059999 /nfs/dbraw/zinc/05/99/99/171059999.db2.gz MNJLUQZBXFUWSM-UHFFFAOYSA-N 0 0 179.154 1.188 10 30 ADEERN N#Cc1ccc([C@@H](O)C(F)F)cc1 35784303 171060053 /nfs/dbraw/zinc/06/00/53/171060053.db2.gz BPJTYNGDSPVAPA-MRVPVSSYSA-N 0 0 183.157 1.857 10 30 ADEERN N#Cc1cccc(-n2cc(C=O)cn2)c1 35779168 171060134 /nfs/dbraw/zinc/06/01/34/171060134.db2.gz OESOEPLLCJHPHO-UHFFFAOYSA-N 0 0 197.197 1.556 10 30 ADEERN N#Cc1cccc(-n2cc(N)cn2)c1 35779308 171060248 /nfs/dbraw/zinc/06/02/48/171060248.db2.gz FCFYJKLBGVKWFS-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ccc([C@H](O)C(F)F)cc1 35784300 171060262 /nfs/dbraw/zinc/06/02/62/171060262.db2.gz BPJTYNGDSPVAPA-QMMMGPOBSA-N 0 0 183.157 1.857 10 30 ADEERN N#C[C@@H](NC1CC1)[C@@H]1CC=CCC1 36336235 171060375 /nfs/dbraw/zinc/06/03/75/171060375.db2.gz WTLVMSXDEPWUIG-MWLCHTKSSA-N 0 0 176.263 1.987 10 30 ADEERN N#CCCOc1cccc(F)c1C#N 36306776 171060386 /nfs/dbraw/zinc/06/03/86/171060386.db2.gz QEAZXOGYNJWQKK-UHFFFAOYSA-N 0 0 190.177 1.990 10 30 ADEERN O=Cc1ccc(CS)cc1 36381074 171060539 /nfs/dbraw/zinc/06/05/39/171060539.db2.gz HRNNNYZRMMSALR-UHFFFAOYSA-N 0 0 152.218 1.929 10 30 ADEERN N#C[C@H](NC1CC1)[C@H]1CC=CCC1 36336238 171060541 /nfs/dbraw/zinc/06/05/41/171060541.db2.gz WTLVMSXDEPWUIG-ONGXEEELSA-N 0 0 176.263 1.987 10 30 ADEERN N#C[C@@H](NC1CC1)[C@H]1CC=CCC1 36336236 171060554 /nfs/dbraw/zinc/06/05/54/171060554.db2.gz WTLVMSXDEPWUIG-GXSJLCMTSA-N 0 0 176.263 1.987 10 30 ADEERN N#Cc1c(N)ncc2ccccc12 36448090 171060582 /nfs/dbraw/zinc/06/05/82/171060582.db2.gz LFNSDLNUDLICJQ-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN N#C[C@@H](N)[C@@H]1CC=CCC1 36336211 171060643 /nfs/dbraw/zinc/06/06/43/171060643.db2.gz ZAEVJKHLFLDZKP-HTQZYQBOSA-N 0 0 136.198 1.194 10 30 ADEERN N#C[C@@H](N)[C@H]1CC=CCC1 36336212 171060693 /nfs/dbraw/zinc/06/06/93/171060693.db2.gz ZAEVJKHLFLDZKP-JGVFFNPUSA-N 0 0 136.198 1.194 10 30 ADEERN N#C[C@H](N)[C@@H]1CC=CCC1 36336213 171060720 /nfs/dbraw/zinc/06/07/20/171060720.db2.gz ZAEVJKHLFLDZKP-SFYZADRCSA-N 0 0 136.198 1.194 10 30 ADEERN C/C=C(/C(C)=O)C(=O)OCC 36404147 171060782 /nfs/dbraw/zinc/06/07/82/171060782.db2.gz IYFLZFKSDCNELJ-DAXSKMNVSA-N 0 0 156.181 1.085 10 30 ADEERN N#Cc1ccc(SCCO)c(N)c1 36335926 171060805 /nfs/dbraw/zinc/06/08/05/171060805.db2.gz VARZZDIBIXXKQB-UHFFFAOYSA-N 0 0 194.259 1.225 10 30 ADEERN N#C[C@H](NC1CC1)[C@@H]1CC=CCC1 36336237 171060880 /nfs/dbraw/zinc/06/08/80/171060880.db2.gz WTLVMSXDEPWUIG-KOLCDFICSA-N 0 0 176.263 1.987 10 30 ADEERN N#C[C@H](N)[C@H]1CC=CCC1 36336214 171060919 /nfs/dbraw/zinc/06/09/19/171060919.db2.gz ZAEVJKHLFLDZKP-YUMQZZPRSA-N 0 0 136.198 1.194 10 30 ADEERN C=CC(=O)N(C)C1(C#N)CCCCC1 36334959 171060937 /nfs/dbraw/zinc/06/09/37/171060937.db2.gz XEYVNUACHFFGCS-UHFFFAOYSA-N 0 0 192.262 1.857 10 30 ADEERN N#Cc1c(F)cccc1OC[C@@H]1CO1 36306668 171060978 /nfs/dbraw/zinc/06/09/78/171060978.db2.gz UGZCKOQUTJSNHP-ZETCQYMHSA-N 0 0 193.177 1.475 10 30 ADEERN N#Cc1c(F)cccc1OC[C@H]1CO1 36306670 171061009 /nfs/dbraw/zinc/06/10/09/171061009.db2.gz UGZCKOQUTJSNHP-SSDOTTSWSA-N 0 0 193.177 1.475 10 30 ADEERN CC#CCOc1cc(Cl)ncn1 38875201 171061228 /nfs/dbraw/zinc/06/12/28/171061228.db2.gz GEGGIEGNUJVDJB-UHFFFAOYSA-N 0 0 182.610 1.532 10 30 ADEERN N#CCCCCCO 36455536 171061353 /nfs/dbraw/zinc/06/13/53/171061353.db2.gz OKBBHAGZRNKJPR-UHFFFAOYSA-N 0 0 113.160 1.063 10 30 ADEERN COc1ccc(NCCC#N)cn1 36730515 171061466 /nfs/dbraw/zinc/06/14/66/171061466.db2.gz LMNIWPFFCPYIAI-UHFFFAOYSA-N 0 0 177.207 1.416 10 30 ADEERN COc1ccc(NC[C@H](C)C#N)cn1 36986655 171061940 /nfs/dbraw/zinc/06/19/40/171061940.db2.gz UHWASUPVSVORSF-MRVPVSSYSA-N 0 0 191.234 1.662 10 30 ADEERN N#C[C@H](NC1CC1)c1cccc(O)c1 36924801 171062133 /nfs/dbraw/zinc/06/21/33/171062133.db2.gz SJKJERQMJRTIPT-NSHDSACASA-N 0 0 188.230 1.709 10 30 ADEERN N#CCCCCCCn1cc(N)cn1 67799635 171062156 /nfs/dbraw/zinc/06/21/56/171062156.db2.gz PWDQMEWORVHLJV-UHFFFAOYSA-N 0 0 192.266 1.939 10 30 ADEERN N#C[C@@H](NC1CC1)c1cccc(O)c1 36924800 171062182 /nfs/dbraw/zinc/06/21/82/171062182.db2.gz SJKJERQMJRTIPT-LLVKDONJSA-N 0 0 188.230 1.709 10 30 ADEERN COc1ccc(NC[C@@H](C)C#N)cn1 36986656 171062363 /nfs/dbraw/zinc/06/23/63/171062363.db2.gz UHWASUPVSVORSF-QMMMGPOBSA-N 0 0 191.234 1.662 10 30 ADEERN CC(=O)C=C1CC[C@@H](C)N1 38972891 171062828 /nfs/dbraw/zinc/06/28/28/171062828.db2.gz ZMFJKRSGHYRUCE-ZQOTZMJXSA-N 0 0 139.198 1.231 10 30 ADEERN N#CCC[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 70501783 171062881 /nfs/dbraw/zinc/06/28/81/171062881.db2.gz DVHIMBMMZDFJJK-IUCAKERBSA-N 0 0 196.250 1.133 10 30 ADEERN CC(=O)C=C1CC[C@H](C)N1 38972892 171062941 /nfs/dbraw/zinc/06/29/41/171062941.db2.gz ZMFJKRSGHYRUCE-HOYUYTIUSA-N 0 0 139.198 1.231 10 30 ADEERN N#CC(C1CC1)C1CC1 37245437 171063165 /nfs/dbraw/zinc/06/31/65/171063165.db2.gz JCGYKBWQXILJPJ-UHFFFAOYSA-N 0 0 121.183 1.946 10 30 ADEERN N#CCCCCCCn1ccc(N)n1 67802914 171063175 /nfs/dbraw/zinc/06/31/75/171063175.db2.gz AQMOKLPBBZBVIG-UHFFFAOYSA-N 0 0 192.266 1.939 10 30 ADEERN N#CCC[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 70501781 171063221 /nfs/dbraw/zinc/06/32/21/171063221.db2.gz DVHIMBMMZDFJJK-RKDXNWHRSA-N 0 0 196.250 1.133 10 30 ADEERN N#CCC[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 70501784 171063253 /nfs/dbraw/zinc/06/32/53/171063253.db2.gz DVHIMBMMZDFJJK-BDAKNGLRSA-N 0 0 196.250 1.133 10 30 ADEERN CC(C)/N=C\c1ccncc1 39017232 171063316 /nfs/dbraw/zinc/06/33/16/171063316.db2.gz UOEXBILBOWRDSQ-XFFZJAGNSA-N 0 0 148.209 1.909 10 30 ADEERN N#CCC[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1 70501779 171063341 /nfs/dbraw/zinc/06/33/41/171063341.db2.gz DVHIMBMMZDFJJK-DTWKUNHWSA-N 0 0 196.250 1.133 10 30 ADEERN CN(C)[C@@H](C#N)c1cccc(O)c1 37354865 171063680 /nfs/dbraw/zinc/06/36/80/171063680.db2.gz UWBLMIAERQXJMU-JTQLQIEISA-N 0 0 176.219 1.518 10 30 ADEERN CN(C)[C@@H](C#N)[C@H]1CC=CCC1 37354733 171063714 /nfs/dbraw/zinc/06/37/14/171063714.db2.gz ORKXMOHWBZANKH-UWVGGRQHSA-N 0 0 164.252 1.796 10 30 ADEERN CC#COC(=O)c1ccccc1 3645083 171063721 /nfs/dbraw/zinc/06/37/21/171063721.db2.gz YGTXEOIHUWEJAR-UHFFFAOYSA-N 0 0 160.172 1.824 10 30 ADEERN N#C[C@H]([C@@H]1CCOC1)N1CCCC1 37355460 171063801 /nfs/dbraw/zinc/06/38/01/171063801.db2.gz FNJFHXPBKDJNMB-NXEZZACHSA-N 0 0 180.251 1.011 10 30 ADEERN CN(C)[C@@H](C#N)c1ccc(O)cc1 37354871 171063833 /nfs/dbraw/zinc/06/38/33/171063833.db2.gz OKWCJMWTRGBQGM-JTQLQIEISA-N 0 0 176.219 1.518 10 30 ADEERN CN(C)[C@@H](C#N)c1cccc(F)c1 37355034 171063844 /nfs/dbraw/zinc/06/38/44/171063844.db2.gz AERLTGSLALFVDR-JTQLQIEISA-N 0 0 178.210 1.952 10 30 ADEERN CN(C)[C@@H](C#N)c1ccc(C#N)cc1 37354834 171063857 /nfs/dbraw/zinc/06/38/57/171063857.db2.gz NNRFIQQBOSEGGJ-NSHDSACASA-N 0 0 185.230 1.685 10 30 ADEERN N#C[C@@H](C=O)c1cccc(F)c1 37354640 171063873 /nfs/dbraw/zinc/06/38/73/171063873.db2.gz HVFYXOXXYIWQOX-QMMMGPOBSA-N 0 0 163.151 1.632 10 30 ADEERN CN(C)[C@@H](C#N)c1ccc(O)c(O)c1 37355038 171063897 /nfs/dbraw/zinc/06/38/97/171063897.db2.gz DURUFLYCTDBYQG-QMMMGPOBSA-N 0 0 192.218 1.224 10 30 ADEERN N#C[C@@H]([C@H]1CCOC1)N1CCCCC1 37355683 171063948 /nfs/dbraw/zinc/06/39/48/171063948.db2.gz MFYCKHIKDOEZKH-QWRGUYRKSA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@H](N)c1ccc2c(c1)CCO2 37363920 171063994 /nfs/dbraw/zinc/06/39/94/171063994.db2.gz VOGJLVNUZSUXJT-VIFPVBQESA-N 0 0 174.203 1.145 10 30 ADEERN Cc1ccccc1[C@@H](C#N)C=O 37354623 171064010 /nfs/dbraw/zinc/06/40/10/171064010.db2.gz SUTIGZZDALAFTM-VIFPVBQESA-N 0 0 159.188 1.801 10 30 ADEERN Cc1ccccc1[C@H](C#N)C=O 37354621 171064038 /nfs/dbraw/zinc/06/40/38/171064038.db2.gz SUTIGZZDALAFTM-SECBINFHSA-N 0 0 159.188 1.801 10 30 ADEERN CN(C)[C@@H](C#N)c1cccc(C#N)c1 37354790 171064057 /nfs/dbraw/zinc/06/40/57/171064057.db2.gz JEHGDSPZHCAXBU-NSHDSACASA-N 0 0 185.230 1.685 10 30 ADEERN N#C[C@@H]([C@@H]1CCOC1)N1CCCCC1 37355681 171064064 /nfs/dbraw/zinc/06/40/64/171064064.db2.gz MFYCKHIKDOEZKH-MNOVXSKESA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@@H](N)c1ccc2c(c1)CCO2 37363918 171064153 /nfs/dbraw/zinc/06/41/53/171064153.db2.gz VOGJLVNUZSUXJT-SECBINFHSA-N 0 0 174.203 1.145 10 30 ADEERN N#CC1(N2CCCCC2)CCC1 37355647 171064237 /nfs/dbraw/zinc/06/42/37/171064237.db2.gz GELPLFFKIFHHMK-UHFFFAOYSA-N 0 0 164.252 1.919 10 30 ADEERN N#C[C@H]([C@H]1CCOC1)N1CCCCC1 37355684 171064269 /nfs/dbraw/zinc/06/42/69/171064269.db2.gz MFYCKHIKDOEZKH-WDEREUQCSA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@H]([C@@H]1CCOC1)N1CCCCC1 37355682 171064281 /nfs/dbraw/zinc/06/42/81/171064281.db2.gz MFYCKHIKDOEZKH-GHMZBOCLSA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@H]([C@H]1CCOC1)N1CCCC1 37355462 171064310 /nfs/dbraw/zinc/06/43/10/171064310.db2.gz FNJFHXPBKDJNMB-VHSXEESVSA-N 0 0 180.251 1.011 10 30 ADEERN N#C[C@@H]([C@H]1CCOC1)N1CCCC1 37355461 171064320 /nfs/dbraw/zinc/06/43/20/171064320.db2.gz FNJFHXPBKDJNMB-UWVGGRQHSA-N 0 0 180.251 1.011 10 30 ADEERN CN(C)[C@@H](C#N)c1ccsc1 37355047 171064326 /nfs/dbraw/zinc/06/43/26/171064326.db2.gz QCNPKWGGENWXBM-QMMMGPOBSA-N 0 0 166.249 1.874 10 30 ADEERN N#C[C@@H]([C@@H]1CCOC1)N1CCCC1 37355459 171064352 /nfs/dbraw/zinc/06/43/52/171064352.db2.gz FNJFHXPBKDJNMB-ZJUUUORDSA-N 0 0 180.251 1.011 10 30 ADEERN CN(C)[C@@H](C#N)[C@@H]1CC=CCC1 37354737 171064367 /nfs/dbraw/zinc/06/43/67/171064367.db2.gz ORKXMOHWBZANKH-ZJUUUORDSA-N 0 0 164.252 1.796 10 30 ADEERN N#CC(C#N)c1ccncc1 39050057 171064564 /nfs/dbraw/zinc/06/45/64/171064564.db2.gz JZNNKCZKVXPOGV-UHFFFAOYSA-N 0 0 143.149 1.212 10 30 ADEERN CC#Cc1cc(C)oc(=O)c1 39049630 171064624 /nfs/dbraw/zinc/06/46/24/171064624.db2.gz YJIRBELVQIZQFI-UHFFFAOYSA-N 0 0 148.161 1.320 10 30 ADEERN CC#C[C@H]1OCC[C@@H](C)O1 39049597 171064704 /nfs/dbraw/zinc/06/47/04/171064704.db2.gz KGHIHGIGYWMAAN-SFYZADRCSA-N 0 0 140.182 1.161 10 30 ADEERN C/C=C/C(=O)[C@H](C)COC 37625952 171064754 /nfs/dbraw/zinc/06/47/54/171064754.db2.gz WDUJWJKKSGKLMJ-SMMXGFFBSA-N 0 0 142.198 1.414 10 30 ADEERN CCCC#C[C@H]1CC(C)=NO1 39048825 171064798 /nfs/dbraw/zinc/06/47/98/171064798.db2.gz DWQSSVVWRLRGFH-VIFPVBQESA-N 0 0 151.209 1.955 10 30 ADEERN CC(=O)C#Cc1cccnc1 39051829 171064810 /nfs/dbraw/zinc/06/48/10/171064810.db2.gz WAKHZSNXAAJAOP-UHFFFAOYSA-N 0 0 145.161 1.022 10 30 ADEERN N#CCNC(=O)Nc1ccc(F)cc1 37489276 171064838 /nfs/dbraw/zinc/06/48/38/171064838.db2.gz KXXJLMOSHHBGEK-UHFFFAOYSA-N 0 0 193.181 1.471 10 30 ADEERN CC#Cc1c[nH]c(C=O)c1 39049086 171064847 /nfs/dbraw/zinc/06/48/47/171064847.db2.gz CGESGUFTJMTQFN-UHFFFAOYSA-N 0 0 133.150 1.199 10 30 ADEERN CC#CC1O[C@@H](C)[C@H](C)O1 39049601 171064863 /nfs/dbraw/zinc/06/48/63/171064863.db2.gz SREVKWQBQGLONW-BQBZGAKWSA-N 0 0 140.182 1.160 10 30 ADEERN CC#C[C@H]1OCC[C@H](C)O1 39049594 171064866 /nfs/dbraw/zinc/06/48/66/171064866.db2.gz KGHIHGIGYWMAAN-YUMQZZPRSA-N 0 0 140.182 1.161 10 30 ADEERN CCCC#C[C@@H]1CC(C)=NO1 39048823 171064900 /nfs/dbraw/zinc/06/49/00/171064900.db2.gz DWQSSVVWRLRGFH-SECBINFHSA-N 0 0 151.209 1.955 10 30 ADEERN C/C=C/C(=O)[C@@H](C)COC 37625951 171064929 /nfs/dbraw/zinc/06/49/29/171064929.db2.gz WDUJWJKKSGKLMJ-KPJROHGDSA-N 0 0 142.198 1.414 10 30 ADEERN CC#Cc1cn(C)nc1C 39049149 171064932 /nfs/dbraw/zinc/06/49/32/171064932.db2.gz PMUVYKUWJGFZJX-UHFFFAOYSA-N 0 0 134.182 1.100 10 30 ADEERN CCC#CC1(C)OCCO1 39049606 171064955 /nfs/dbraw/zinc/06/49/55/171064955.db2.gz FECNUBKAYJGQMN-UHFFFAOYSA-N 0 0 140.182 1.163 10 30 ADEERN CC(=O)C#Cc1ccncc1 39051505 171065004 /nfs/dbraw/zinc/06/50/04/171065004.db2.gz PREWLXZTKBBQHJ-UHFFFAOYSA-N 0 0 145.161 1.022 10 30 ADEERN CCO/N=C/c1ccccn1 39051646 171065059 /nfs/dbraw/zinc/06/50/59/171065059.db2.gz CMUXGDPAWBITFJ-JXMROGBWSA-N 0 0 150.181 1.452 10 30 ADEERN CC#C[C@]12CCCC[C@H]1O2 39049204 171065076 /nfs/dbraw/zinc/06/50/76/171065076.db2.gz BVICYJKJWMXMLY-BDAKNGLRSA-N 0 0 136.194 1.721 10 30 ADEERN N#CCNC(=O)Nc1ccccc1F 37489275 171065100 /nfs/dbraw/zinc/06/51/00/171065100.db2.gz HWCZKBGCPQJHRK-UHFFFAOYSA-N 0 0 193.181 1.471 10 30 ADEERN CC#Cc1cccc(N)n1 39049049 171065117 /nfs/dbraw/zinc/06/51/17/171065117.db2.gz SNVVHOFELDFFEE-UHFFFAOYSA-N 0 0 132.166 1.035 10 30 ADEERN N#CCNC(=O)Oc1ccccc1 37714338 171065249 /nfs/dbraw/zinc/06/52/49/171065249.db2.gz HTGOWURYDXYFAL-UHFFFAOYSA-N 0 0 176.175 1.299 10 30 ADEERN CCO/C=N/c1ccccn1 39052066 171065399 /nfs/dbraw/zinc/06/53/99/171065399.db2.gz QDUQSJFBYQEXHH-JXMROGBWSA-N 0 0 150.181 1.778 10 30 ADEERN COc1ccccc1C[C@@](C)(N)C#N 37734965 171065611 /nfs/dbraw/zinc/06/56/11/171065611.db2.gz RDXDHDOYFOHBQM-LLVKDONJSA-N 0 0 190.246 1.479 10 30 ADEERN COc1ccccc1C[C@](C)(N)C#N 37734966 171065848 /nfs/dbraw/zinc/06/58/48/171065848.db2.gz RDXDHDOYFOHBQM-NSHDSACASA-N 0 0 190.246 1.479 10 30 ADEERN C=C(Br)CC#N 37681469 171065861 /nfs/dbraw/zinc/06/58/61/171065861.db2.gz DVVXEVFWNDUUBI-UHFFFAOYSA-N 0 0 145.987 1.809 10 30 ADEERN Cc1ccccc1S(=O)(=O)CC#N 37666061 171065874 /nfs/dbraw/zinc/06/58/74/171065874.db2.gz ZMAUEMGCCPSKEV-UHFFFAOYSA-N 0 0 195.243 1.292 10 30 ADEERN COc1ccc(N[C@@H](C)CC#N)cn1 37871067 171066116 /nfs/dbraw/zinc/06/61/16/171066116.db2.gz CPIICOQJCQMHEX-QMMMGPOBSA-N 0 0 191.234 1.804 10 30 ADEERN N#Cc1cccc(-c2cccc(N)n2)n1 72204177 171066169 /nfs/dbraw/zinc/06/61/69/171066169.db2.gz PCIGGBTWGXEZIA-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#CCC(F)F 37755957 171066253 /nfs/dbraw/zinc/06/62/53/171066253.db2.gz HENWDOAXHRRZFZ-UHFFFAOYSA-N 0 0 91.060 1.165 10 30 ADEERN N#Cc1cccc(-c2cccc(=O)[nH]2)n1 72204178 171066256 /nfs/dbraw/zinc/06/62/56/171066256.db2.gz WTWSMGZBHJFGTC-UHFFFAOYSA-N 0 0 197.197 1.309 10 30 ADEERN N#Cc1cccc(-c2ccc(N)cn2)n1 72204184 171066282 /nfs/dbraw/zinc/06/62/82/171066282.db2.gz UFRTXGYNHSLLLK-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1cccc(-c2ncccc2O)n1 72204197 171066300 /nfs/dbraw/zinc/06/63/00/171066300.db2.gz OGHNPCPMFFCNOP-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN N#Cc1cccc(-c2ccc(O)cn2)n1 72204185 171066356 /nfs/dbraw/zinc/06/63/56/171066356.db2.gz HKXIACDJDARRCI-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN Cc1ccccc1CNCC#N 37860358 171066419 /nfs/dbraw/zinc/06/64/19/171066419.db2.gz HKLAKTALVQMDCH-UHFFFAOYSA-N 0 0 160.220 1.608 10 30 ADEERN COc1ccc(N[C@H](C)CC#N)cn1 37871068 171066548 /nfs/dbraw/zinc/06/65/48/171066548.db2.gz CPIICOQJCQMHEX-MRVPVSSYSA-N 0 0 191.234 1.804 10 30 ADEERN N#Cc1cccc(-c2cc(=O)cc[nH]2)n1 72204193 171066709 /nfs/dbraw/zinc/06/67/09/171066709.db2.gz XQHQIIJZUQPJNZ-UHFFFAOYSA-N 0 0 197.197 1.309 10 30 ADEERN CCC/C=C/C(=O)C(=O)NC(C)(C)C 72172263 171066736 /nfs/dbraw/zinc/06/67/36/171066736.db2.gz GALVPQPJIGDINP-BQYQJAHWSA-N 0 0 197.278 1.827 10 30 ADEERN N#CC1(NCC2CC2)CCCC1 37946815 171066931 /nfs/dbraw/zinc/06/69/31/171066931.db2.gz ABXXTPAJDNJXEG-UHFFFAOYSA-N 0 0 164.252 1.822 10 30 ADEERN N#C[C@H](NC1CCCC1)[C@@H]1CCOC1 37968442 171067045 /nfs/dbraw/zinc/06/70/45/171067045.db2.gz QMKDWTVEOFHECO-KOLCDFICSA-N 0 0 194.278 1.447 10 30 ADEERN N#CC1(NCC2CC2)CCOCC1 37946981 171067084 /nfs/dbraw/zinc/06/70/84/171067084.db2.gz QJNXORURCSPFHU-UHFFFAOYSA-N 0 0 180.251 1.059 10 30 ADEERN N#CC1(NC[C@@H]2CCCO2)CCC1 37940273 171067102 /nfs/dbraw/zinc/06/71/02/171067102.db2.gz IIHWYPOGDFLYBO-VIFPVBQESA-N 0 0 180.251 1.201 10 30 ADEERN N#CC1(NCC(F)(F)F)CCCC1 37970997 171067128 /nfs/dbraw/zinc/06/71/28/171067128.db2.gz JRVXFVSQVLPROC-UHFFFAOYSA-N 0 0 192.184 1.975 10 30 ADEERN N#C[C@@H](NC1CCCC1)[C@@H]1CCOC1 37968443 171067149 /nfs/dbraw/zinc/06/71/49/171067149.db2.gz QMKDWTVEOFHECO-MWLCHTKSSA-N 0 0 194.278 1.447 10 30 ADEERN N#CC1(NC[C@H]2CCCO2)CCCC1 37940013 171067157 /nfs/dbraw/zinc/06/71/57/171067157.db2.gz JHSZQHLFWQHKQA-SNVBAGLBSA-N 0 0 194.278 1.591 10 30 ADEERN N#C[C@@H](NC1CCCC1)[C@H]1CCOC1 37968445 171067193 /nfs/dbraw/zinc/06/71/93/171067193.db2.gz QMKDWTVEOFHECO-GXSJLCMTSA-N 0 0 194.278 1.447 10 30 ADEERN N#CC1(NCC2CC2)CCC1 37946972 171067208 /nfs/dbraw/zinc/06/72/08/171067208.db2.gz DAVZAWVZBWODDL-UHFFFAOYSA-N 0 0 150.225 1.432 10 30 ADEERN N#CC1(NC2CCCC2)CCC1 37968558 171067274 /nfs/dbraw/zinc/06/72/74/171067274.db2.gz LAVMGIAYRGXVJM-UHFFFAOYSA-N 0 0 164.252 1.965 10 30 ADEERN N#CC1(NCC(F)(F)F)CCC1 37971214 171067293 /nfs/dbraw/zinc/06/72/93/171067293.db2.gz WSQMTXCSFHOQRR-UHFFFAOYSA-N 0 0 178.157 1.585 10 30 ADEERN N#Cc1c(N)nc2ccccc2c1N 75260744 171067326 /nfs/dbraw/zinc/06/73/26/171067326.db2.gz FYNHHXISOSZXLZ-UHFFFAOYSA-N 0 0 184.202 1.271 10 30 ADEERN N#CC1(NC[C@@H]2CCCO2)CCCC1 37940012 171067385 /nfs/dbraw/zinc/06/73/85/171067385.db2.gz JHSZQHLFWQHKQA-JTQLQIEISA-N 0 0 194.278 1.591 10 30 ADEERN N#CC1(NC2CCCC2)CCOCC1 37968567 171067405 /nfs/dbraw/zinc/06/74/05/171067405.db2.gz ZLEOHYCQVHSNQS-UHFFFAOYSA-N 0 0 194.278 1.591 10 30 ADEERN N#C[C@H](NC1CCCC1)[C@H]1CCOC1 37968444 171067420 /nfs/dbraw/zinc/06/74/20/171067420.db2.gz QMKDWTVEOFHECO-ONGXEEELSA-N 0 0 194.278 1.447 10 30 ADEERN CCC/C=N/CC(=O)OCC 39057993 171067655 /nfs/dbraw/zinc/06/76/55/171067655.db2.gz YNPPCZAIMGBQAB-RMKNXTFCSA-N 0 0 157.213 1.420 10 30 ADEERN CNc1ccc(C#N)cc1C 37996173 171067932 /nfs/dbraw/zinc/06/79/32/171067932.db2.gz YNELGXFGZBODLW-UHFFFAOYSA-N 0 0 146.193 1.908 10 30 ADEERN N#Cc1c(O)ccc2n[nH]cc12 39060323 171068105 /nfs/dbraw/zinc/06/81/05/171068105.db2.gz CAHDRKLRNMMFOA-UHFFFAOYSA-N 0 0 159.148 1.140 10 30 ADEERN N#CCNC(=O)Nc1cccc(F)c1 38076458 171068372 /nfs/dbraw/zinc/06/83/72/171068372.db2.gz RKWDTEBNQNFXIL-UHFFFAOYSA-N 0 0 193.181 1.471 10 30 ADEERN C#CCC[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1 77587651 171068448 /nfs/dbraw/zinc/06/84/48/171068448.db2.gz WZNUTZNHABROFP-VHSXEESVSA-N 0 0 195.262 1.243 10 30 ADEERN C#CCC[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 77587653 171068585 /nfs/dbraw/zinc/06/85/85/171068585.db2.gz WZNUTZNHABROFP-NXEZZACHSA-N 0 0 195.262 1.243 10 30 ADEERN C=CC#C/C=C\[C@@H]1C[C@@H]1C=O 38265364 171068735 /nfs/dbraw/zinc/06/87/35/171068735.db2.gz ZMTIARSTVBEZHL-KWMOZEJZSA-N 0 0 146.189 1.567 10 30 ADEERN C=CCCC1(C=O)COC1 39060804 171068770 /nfs/dbraw/zinc/06/87/70/171068770.db2.gz GBJCTKRNBRQDFQ-UHFFFAOYSA-N 0 0 140.182 1.168 10 30 ADEERN C#CCC[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 77587652 171068771 /nfs/dbraw/zinc/06/87/71/171068771.db2.gz WZNUTZNHABROFP-UWVGGRQHSA-N 0 0 195.262 1.243 10 30 ADEERN N#CCCOc1ccccc1N 38056085 171068837 /nfs/dbraw/zinc/06/88/37/171068837.db2.gz UPHPZUMPWLAYLO-UHFFFAOYSA-N 0 0 162.192 1.561 10 30 ADEERN N#CCCCn1cc(Cl)cn1 38053463 171068879 /nfs/dbraw/zinc/06/88/79/171068879.db2.gz ZYBMAMBWUDBFQG-UHFFFAOYSA-N 0 0 169.615 1.840 10 30 ADEERN CC(=O)/C=C/CCC#N 38312128 171069114 /nfs/dbraw/zinc/06/91/14/171069114.db2.gz JZTIIUUKUQQVNE-HWKANZROSA-N 0 0 123.155 1.435 10 30 ADEERN N#C[C@@H](N)CCc1ccccc1 38312245 171069200 /nfs/dbraw/zinc/06/92/00/171069200.db2.gz FSAUIYUBLSGUOP-JTQLQIEISA-N 0 0 160.220 1.470 10 30 ADEERN N#C[C@H](N)CCc1ccccc1 38312246 171069281 /nfs/dbraw/zinc/06/92/81/171069281.db2.gz FSAUIYUBLSGUOP-SNVBAGLBSA-N 0 0 160.220 1.470 10 30 ADEERN Cc1ccccc1[C@@H]1O[C@@]1(C)C(N)=O 38363475 171069539 /nfs/dbraw/zinc/06/95/39/171069539.db2.gz MOTNNKHUUQNUHS-GXSJLCMTSA-N 0 0 191.230 1.310 10 30 ADEERN N#C[C@@H](C=O)Cc1ccccc1 38415903 171069576 /nfs/dbraw/zinc/06/95/76/171069576.db2.gz MVRKNCSFLGJDNN-JTQLQIEISA-N 0 0 159.188 1.568 10 30 ADEERN N#C[C@@H](N)COCc1ccccc1 38282385 171069669 /nfs/dbraw/zinc/06/96/69/171069669.db2.gz IZOAOGCQBHGHCD-SNVBAGLBSA-N 0 0 176.219 1.054 10 30 in-vitro ADEERN C/C=C\CC=O 38610961 171069950 /nfs/dbraw/zinc/06/99/50/171069950.db2.gz WUCQRXWCJPCWTQ-IHWYPQMZSA-N 0 0 84.118 1.152 10 30 ADEERN N#Cc1nccc2ccoc12 38948760 171070444 /nfs/dbraw/zinc/07/04/44/171070444.db2.gz MXQWOIGVAMHEOL-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN CC(=O)/C=C/[C@H](O)C(C)C 38995563 171070452 /nfs/dbraw/zinc/07/04/52/171070452.db2.gz FELIVJIJRSRLNH-ZJELKQJVSA-N 0 0 142.198 1.149 10 30 ADEERN [N-]=[N+]=Nc1ncc[nH]1 38888615 171070465 /nfs/dbraw/zinc/07/04/65/171070465.db2.gz LNZGJSJLLKXPKU-UHFFFAOYSA-N 0 0 109.092 1.352 10 30 ADEERN CC1(C)[C@H](C=O)[C@H]1CC#N 38803715 171070566 /nfs/dbraw/zinc/07/05/66/171070566.db2.gz KJRGYVJDHAIPRC-RNFRBKRXSA-N 0 0 137.182 1.371 10 30 ADEERN COC1=CC(=O)C=C[C@@]1(C)C#N 38949209 171070586 /nfs/dbraw/zinc/07/05/86/171070586.db2.gz LMDITFDHZFWQAJ-VIFPVBQESA-N 0 0 163.176 1.185 10 30 ADEERN COC1=CC(=O)C=C[C@]1(C)C#N 38949208 171070650 /nfs/dbraw/zinc/07/06/50/171070650.db2.gz LMDITFDHZFWQAJ-SECBINFHSA-N 0 0 163.176 1.185 10 30 ADEERN CC(=O)/C=C/[C@@H](O)C(C)C 38995562 171070662 /nfs/dbraw/zinc/07/06/62/171070662.db2.gz FELIVJIJRSRLNH-WTSVBCDHSA-N 0 0 142.198 1.149 10 30 ADEERN CCCC=CC(=O)C(C)=O 38948689 171070697 /nfs/dbraw/zinc/07/06/97/171070697.db2.gz OGKBEVADAJWXFZ-AATRIKPKSA-N 0 0 140.182 1.501 10 30 ADEERN CCO/N=C/c1cccnc1 38816866 171070700 /nfs/dbraw/zinc/07/07/00/171070700.db2.gz XEUVXWLTTPBQBS-JXMROGBWSA-N 0 0 150.181 1.452 10 30 ADEERN CC(=O)/C=C/C(F)(F)F 38842407 171070704 /nfs/dbraw/zinc/07/07/04/171070704.db2.gz IQUVUQSZDQNGPN-NSCUHMNNSA-N 0 0 138.088 1.694 10 30 ADEERN CC1(C)[C@H](C=O)C[C@@H]1CC=O 38995664 171070853 /nfs/dbraw/zinc/07/08/53/171070853.db2.gz RXQOOERPFDOMSC-YUMQZZPRSA-N 0 0 154.209 1.437 10 30 ADEERN SCCNc1nc2ncccc2o1 38996580 171070897 /nfs/dbraw/zinc/07/08/97/171070897.db2.gz SUEKHSJUFFVNBM-UHFFFAOYSA-N 0 0 195.247 1.565 10 30 ADEERN C/C=C/CCC#N 38886154 171070903 /nfs/dbraw/zinc/07/09/03/171070903.db2.gz VZLPDVOEBCMDIQ-NSCUHMNNSA-N 0 0 95.145 1.866 10 30 ADEERN N#CCCCn1cccc1 38864405 171070917 /nfs/dbraw/zinc/07/09/17/171070917.db2.gz AVSJSJJZKUMMSF-UHFFFAOYSA-N 0 0 134.182 1.792 10 30 ADEERN CC1(C)O[C@@H]1c1ccccn1 39051293 171071058 /nfs/dbraw/zinc/07/10/58/171071058.db2.gz BHJKFSNKJLFHBI-MRVPVSSYSA-N 0 0 149.193 1.932 10 30 ADEERN N#CCCOc1ccccn1 39050439 171071077 /nfs/dbraw/zinc/07/10/77/171071077.db2.gz PUBSMFFJHHAJCC-UHFFFAOYSA-N 0 0 148.165 1.374 10 30 ADEERN CCO/N=C\c1cccnc1 39051784 171071091 /nfs/dbraw/zinc/07/10/91/171071091.db2.gz XEUVXWLTTPBQBS-YFHOEESVSA-N 0 0 150.181 1.452 10 30 ADEERN CCO/N=C\c1ccccn1 39051814 171071129 /nfs/dbraw/zinc/07/11/29/171071129.db2.gz CMUXGDPAWBITFJ-YFHOEESVSA-N 0 0 150.181 1.452 10 30 ADEERN N#Cc1ccc2occc2n1 39038152 171071140 /nfs/dbraw/zinc/07/11/40/171071140.db2.gz DDIPUICPRRNHHG-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN c1cncc(CC[C@@H]2CO2)c1 39050982 171071175 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30 ADEERN N#CCCN1CCOC12CCCC2 39111956 171075466 /nfs/dbraw/zinc/07/54/66/171075466.db2.gz ARYXROBCPJELHU-UHFFFAOYSA-N 0 0 180.251 1.503 10 30 ADEERN C#C/C=C\c1ccncc1 39116729 171075507 /nfs/dbraw/zinc/07/55/07/171075507.db2.gz ZLYCRNJSTBRGIH-ARJAWSKDSA-N 0 0 129.162 1.728 10 30 ADEERN N#CCCC1(CO)CCCC1 39111586 171075526 /nfs/dbraw/zinc/07/55/26/171075526.db2.gz DXOIRACKNIVKFJ-UHFFFAOYSA-N 0 0 153.225 1.843 10 30 ADEERN CC(=O)/C=C/N1CCCC1 39068956 171075594 /nfs/dbraw/zinc/07/55/94/171075594.db2.gz PHIOIKOSWSFSHZ-QPJJXVBHSA-N 0 0 139.198 1.185 10 30 ADEERN C[C@@H]1CC2=C(OCCC2)C1=O 39111535 171075659 /nfs/dbraw/zinc/07/56/59/171075659.db2.gz AGFXNFHZVOIVOP-ZCFIWIBFSA-N 0 0 152.193 1.660 10 30 ADEERN OCCS[C@H]1CCC/C1=N/O 39111934 171075706 /nfs/dbraw/zinc/07/57/06/171075706.db2.gz LUXXSTWEZKJIMX-VQKCLUMFSA-N 0 0 175.253 1.095 10 30 ADEERN N#C[C@@H](C=O)CC1CCCC1 39111520 171075773 /nfs/dbraw/zinc/07/57/73/171075773.db2.gz QDLVVWCJCCXWNB-VIFPVBQESA-N 0 0 151.209 1.905 10 30 ADEERN COC1=CC(=O)[C@@H](C)[C@@H](C)C1 39119296 171075970 /nfs/dbraw/zinc/07/59/70/171075970.db2.gz WYKQFVQQWOZGRO-BQBZGAKWSA-N 0 0 154.209 1.762 10 30 ADEERN C=C=CC(=O)[C@H]1OC1(C)C 39131865 171076019 /nfs/dbraw/zinc/07/60/19/171076019.db2.gz WZWMTGOEIBNNAR-SSDOTTSWSA-N 0 0 138.166 1.074 10 30 ADEERN COC1=CC(=O)[C@H](C)[C@H](C)C1 39119291 171076037 /nfs/dbraw/zinc/07/60/37/171076037.db2.gz WYKQFVQQWOZGRO-RNFRBKRXSA-N 0 0 154.209 1.762 10 30 ADEERN COC1=CC(=O)[C@H](C)[C@@H](C)C1 39119293 171076078 /nfs/dbraw/zinc/07/60/78/171076078.db2.gz WYKQFVQQWOZGRO-NKWVEPMBSA-N 0 0 154.209 1.762 10 30 ADEERN N#CCCN1CCCC1=S 39124508 171076121 /nfs/dbraw/zinc/07/61/21/171076121.db2.gz ZHDVIQROISHZGV-UHFFFAOYSA-N 0 0 154.238 1.323 10 30 ADEERN C=C=CC(=O)[C@@H]1OC1(C)C 39131863 171076133 /nfs/dbraw/zinc/07/61/33/171076133.db2.gz WZWMTGOEIBNNAR-ZETCQYMHSA-N 0 0 138.166 1.074 10 30 ADEERN CC(=O)/C=C/NC(=O)c1ccccc1 39125910 171076140 /nfs/dbraw/zinc/07/61/40/171076140.db2.gz NBYGRKKDHGQKLP-BQYQJAHWSA-N 0 0 189.214 1.519 10 30 ADEERN COC1=CC(=O)[C@@H]2CCCC[C@@H]12 39119242 171076177 /nfs/dbraw/zinc/07/61/77/171076177.db2.gz XOBSTVHMXNSJLS-HTQZYQBOSA-N 0 0 166.220 1.906 10 30 ADEERN COC1=CC(=O)[C@@H]2CCCC[C@H]12 39119240 171076181 /nfs/dbraw/zinc/07/61/81/171076181.db2.gz XOBSTVHMXNSJLS-SFYZADRCSA-N 0 0 166.220 1.906 10 30 ADEERN CC(=O)c1ccc(CC#N)o1 39069609 171076224 /nfs/dbraw/zinc/07/62/24/171076224.db2.gz VYOLWMPQPQRDNI-UHFFFAOYSA-N 0 0 149.149 1.548 10 30 ADEERN COC1=CC(=O)[C@@H](C)[C@H](C)C1 39119295 171076226 /nfs/dbraw/zinc/07/62/26/171076226.db2.gz WYKQFVQQWOZGRO-RQJHMYQMSA-N 0 0 154.209 1.762 10 30 ADEERN C#CCCOC1=CC(=O)CCC1 39119327 171076245 /nfs/dbraw/zinc/07/62/45/171076245.db2.gz XHANRPLXJVTJPZ-UHFFFAOYSA-N 0 0 164.204 1.663 10 30 ADEERN N#Cc1c(N)oc2cccnc12 39123462 171076264 /nfs/dbraw/zinc/07/62/64/171076264.db2.gz DDMMGTUUOZIKJR-UHFFFAOYSA-N 0 0 159.148 1.282 10 30 ADEERN COC1=CC(=O)[C@H]2CCCC[C@H]12 39119238 171076329 /nfs/dbraw/zinc/07/63/29/171076329.db2.gz XOBSTVHMXNSJLS-YUMQZZPRSA-N 0 0 166.220 1.906 10 30 ADEERN CC(C)(C)C(=O)N=C(N)C(C)(C)C 39126319 171076405 /nfs/dbraw/zinc/07/64/05/171076405.db2.gz YRYXKLFPCJHSNE-UHFFFAOYSA-N 0 0 184.283 1.962 10 30 ADEERN C=C(Br)C(=O)CC 39125761 171076412 /nfs/dbraw/zinc/07/64/12/171076412.db2.gz KCICNMHWWKFXNZ-UHFFFAOYSA-N 0 0 163.014 1.874 10 30 ADEERN N#Cc1nccc2c(N)cccc12 39119720 171076461 /nfs/dbraw/zinc/07/64/61/171076461.db2.gz AUCNLSUCVJKOPW-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN C=CC(=O)C1CCCC1 39199133 171076924 /nfs/dbraw/zinc/07/69/24/171076924.db2.gz FXBCWUOGTPBBEH-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN N#Cc1c(N)ncc2c1CCC2 39135395 171076926 /nfs/dbraw/zinc/07/69/26/171076926.db2.gz WYFHCOSNNVXURT-UHFFFAOYSA-N 0 0 159.192 1.024 10 30 ADEERN [O-][N+](O)=Cc1ccnc2ccccc12 39140242 171076974 /nfs/dbraw/zinc/07/69/74/171076974.db2.gz LNHPWAUGYBCXHO-UHFFFAOYSA-N 0 0 188.186 1.553 10 30 ADEERN CC(=O)/C=C/c1ccc(C(N)=O)cc1 39148256 171076984 /nfs/dbraw/zinc/07/69/84/171076984.db2.gz VXMUTCWPCJHEDL-NSCUHMNNSA-N 0 0 189.214 1.388 10 30 ADEERN N#Cc1nc2cccnc2s1 39203569 171077018 /nfs/dbraw/zinc/07/70/18/171077018.db2.gz DWRSIZIEJSQXLR-UHFFFAOYSA-N 0 0 161.189 1.563 10 30 ADEERN COc1ccc2c(CC#N)noc2c1 39200203 171077022 /nfs/dbraw/zinc/07/70/22/171077022.db2.gz KGQQQBJZNVQHAC-UHFFFAOYSA-N 0 0 188.186 1.902 10 30 ADEERN COC1=Cc2ccccc2C(=O)C1=O 39201301 171077059 /nfs/dbraw/zinc/07/70/59/171077059.db2.gz AKSDMUSCMLLSLM-UHFFFAOYSA-N 0 0 188.182 1.439 10 30 ADEERN CC(C)(C)[C@@H](F)C=O 39234284 171077380 /nfs/dbraw/zinc/07/73/80/171077380.db2.gz MJKKRLWKIGSMER-YFKPBYRVSA-N 0 0 118.151 1.570 10 30 ADEERN C#CC(=O)CC(C)C 39241068 171077454 /nfs/dbraw/zinc/07/74/54/171077454.db2.gz BWHPZOCATNXQGI-UHFFFAOYSA-N 0 0 110.156 1.235 10 30 ADEERN C=C(C)C(=O)CCC 39250314 171077554 /nfs/dbraw/zinc/07/75/54/171077554.db2.gz HKGCRCBOKALXPA-UHFFFAOYSA-N 0 0 112.172 1.932 10 30 ADEERN C=CC(=O)Cc1ccccn1 39248704 171077584 /nfs/dbraw/zinc/07/75/84/171077584.db2.gz RNPQRZOVDQMTQW-UHFFFAOYSA-N 0 0 147.177 1.379 10 30 ADEERN N#Cc1sc(N2CCCC2)nc1N 39242086 171077613 /nfs/dbraw/zinc/07/76/13/171077613.db2.gz FRCDSMLHJHGGAV-UHFFFAOYSA-N 0 0 194.263 1.197 10 30 ADEERN CSC(=NC(C)(C)C)NC#N 39255599 171077621 /nfs/dbraw/zinc/07/76/21/171077621.db2.gz VVZJCIJTYJBLFZ-UHFFFAOYSA-N 0 0 171.269 1.575 10 30 ADEERN N#CC12CCCCN1CCCC2 39257333 171077649 /nfs/dbraw/zinc/07/76/49/171077649.db2.gz MPAKXLRWUKKYSK-UHFFFAOYSA-N 0 0 164.252 1.919 10 30 ADEERN C=CC(=O)CC(F)(F)F 39255551 171077680 /nfs/dbraw/zinc/07/76/80/171077680.db2.gz WRYDZANLTJJLDW-UHFFFAOYSA-N 0 0 138.088 1.694 10 30 ADEERN N#Cc1nccc2ccc(O)cc12 39225133 171077706 /nfs/dbraw/zinc/07/77/06/171077706.db2.gz CLNIYSJYTYKCHW-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN CC(C)C(=O)CCCC=O 39249121 171077731 /nfs/dbraw/zinc/07/77/31/171077731.db2.gz FGLCRQZDHJQWES-UHFFFAOYSA-N 0 0 142.198 1.581 10 30 ADEERN N#Cc1c(N)cccc1N1CCCC1 39271589 171078144 /nfs/dbraw/zinc/07/81/44/171078144.db2.gz WZCLLVOQZZHPMZ-UHFFFAOYSA-N 0 0 187.246 1.741 10 30 ADEERN N#Cc1ncc2ccccc2n1 39268455 171078162 /nfs/dbraw/zinc/07/81/62/171078162.db2.gz VBAIRYVPTYQOSB-UHFFFAOYSA-N 0 0 155.160 1.501 10 30 ADEERN SCCCSCCS 39269232 171078235 /nfs/dbraw/zinc/07/82/35/171078235.db2.gz RSQCPZJFYJBZDV-UHFFFAOYSA-N 0 0 168.352 1.969 10 30 ADEERN C[N+](C)([O-])c1ccc(C#N)cc1 39274133 171078344 /nfs/dbraw/zinc/07/83/44/171078344.db2.gz ININRXZAVOEDAJ-UHFFFAOYSA-N 0 0 162.192 1.623 10 30 ADEERN N#Cc1ccc2onc(N)c2c1 39351177 171078829 /nfs/dbraw/zinc/07/88/29/171078829.db2.gz BLJRIFKEHDJSNZ-UHFFFAOYSA-N 0 0 159.148 1.282 10 30 ADEERN N#CCCOCc1ccccn1 39322154 171078852 /nfs/dbraw/zinc/07/88/52/171078852.db2.gz HEXYLEHSXGXFMA-UHFFFAOYSA-N 0 0 162.192 1.512 10 30 ADEERN C=C[C@@](O)(C=O)c1ccccc1 39374785 171078861 /nfs/dbraw/zinc/07/88/61/171078861.db2.gz QAJAUZMWTMDUJJ-SNVBAGLBSA-N 0 0 162.188 1.259 10 30 ADEERN N#C[C@@H](c1ccccc1)n1ccnc1 39386552 171078886 /nfs/dbraw/zinc/07/88/86/171078886.db2.gz UYQQFBUGIXTAQX-NSHDSACASA-N 0 0 183.214 1.996 10 30 ADEERN N#C[C@H](c1ccccc1)n1ccnc1 39386551 171078930 /nfs/dbraw/zinc/07/89/30/171078930.db2.gz UYQQFBUGIXTAQX-LLVKDONJSA-N 0 0 183.214 1.996 10 30 ADEERN C=CC(=O)C(F)(F)F 39343396 171079010 /nfs/dbraw/zinc/07/90/10/171079010.db2.gz SOORGXWFPWFCHM-UHFFFAOYSA-N 0 0 124.061 1.304 10 30 ADEERN Cc1ccc(C#N)c(C)c1CO 39403566 171079068 /nfs/dbraw/zinc/07/90/68/171079068.db2.gz QLLUMSWCDGNWHU-UHFFFAOYSA-N 0 0 161.204 1.667 10 30 ADEERN C/C=C/C(=O)C[C@@H](C)C#N 39647967 171079279 /nfs/dbraw/zinc/07/92/79/171079279.db2.gz QGTZXXWCXLDRGH-KGGZQZJCSA-N 0 0 137.182 1.681 10 30 ADEERN CC(C)c1cnc(C#N)c(C#N)n1 39613176 171079585 /nfs/dbraw/zinc/07/95/85/171079585.db2.gz FFHURQGPVKEQIN-UHFFFAOYSA-N 0 0 172.191 1.343 10 30 ADEERN N#Cc1c(N)ncn1Cc1ccccc1 39642283 171079810 /nfs/dbraw/zinc/07/98/10/171079810.db2.gz UPHDFTSEHWRWCL-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN C/C=C/C(=O)C[C@H](C)C#N 39647968 171079919 /nfs/dbraw/zinc/07/99/19/171079919.db2.gz QGTZXXWCXLDRGH-SDLBARTOSA-N 0 0 137.182 1.681 10 30 ADEERN N#CC1(NC(=O)C2CCC2)CCCC1 40215661 171080438 /nfs/dbraw/zinc/08/04/38/171080438.db2.gz YWEQDHFQPSXAMM-UHFFFAOYSA-N 0 0 192.262 1.739 10 30 ADEERN C=Cc1cc(C#N)n(C)c1 39077968 171080547 /nfs/dbraw/zinc/08/05/47/171080547.db2.gz UDUWBLWJQNAVTH-UHFFFAOYSA-N 0 0 132.166 1.540 10 30 ADEERN N#CC1(NC(N)=O)CCCCCCC1 40366693 171080795 /nfs/dbraw/zinc/08/07/95/171080795.db2.gz OSYJCXJRMAPCTK-UHFFFAOYSA-N 0 0 195.266 1.661 10 30 ADEERN N#CC(C#N)C[C@@H]1CCOC1 39090828 171081560 /nfs/dbraw/zinc/08/15/60/171081560.db2.gz RALNOJHSPMSJPS-ZETCQYMHSA-N 0 0 150.181 1.076 10 30 ADEERN N#Cc1c(N)[nH]c2ccc(O)cc12 40763242 171081618 /nfs/dbraw/zinc/08/16/18/171081618.db2.gz FZUUDNRUULOFCB-UHFFFAOYSA-N 0 0 173.175 1.327 10 30 ADEERN C#CCN1CCc2cc(OC)ccc21 39090262 171081879 /nfs/dbraw/zinc/08/18/79/171081879.db2.gz OTBREPQFCXVGOA-UHFFFAOYSA-N 0 0 187.242 1.691 10 30 ADEERN N#CCCCOC1CCOCC1 40992950 171081935 /nfs/dbraw/zinc/08/19/35/171081935.db2.gz RTUVDCBBDUIHDQ-UHFFFAOYSA-N 0 0 169.224 1.486 10 30 ADEERN N#C[C@@H](NC1CC1)C1CC1 41047337 171082298 /nfs/dbraw/zinc/08/22/98/171082298.db2.gz QCVAKMUDEUXRJY-MRVPVSSYSA-N 0 0 136.198 1.041 10 30 ADEERN C=CCOC(=O)N1CC=CC1 39087754 171082344 /nfs/dbraw/zinc/08/23/44/171082344.db2.gz HLNNPLYWHOTZOX-UHFFFAOYSA-N 0 0 153.181 1.181 10 30 ADEERN CN(C)[C@@H](C#N)Cc1ccco1 41167837 171082471 /nfs/dbraw/zinc/08/24/71/171082471.db2.gz SUPGEUZVMJIARF-MRVPVSSYSA-N 0 0 164.208 1.276 10 30 ADEERN CC(C)(C)[C@@H](C#N)N1CCOCC1 41051940 171082479 /nfs/dbraw/zinc/08/24/79/171082479.db2.gz HGEWOEWZJNHRJE-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN F[C@@]1(Cc2ccccc2)CO1 39088508 171082506 /nfs/dbraw/zinc/08/25/06/171082506.db2.gz CPRGNRRFDQNQKC-SECBINFHSA-N 0 0 152.168 1.925 10 30 ADEERN N#C[C@H](NC1CC1)C1CC1 41047338 171082512 /nfs/dbraw/zinc/08/25/12/171082512.db2.gz QCVAKMUDEUXRJY-QMMMGPOBSA-N 0 0 136.198 1.041 10 30 ADEERN C#CCOC(=O)c1ccoc1 39087612 171082580 /nfs/dbraw/zinc/08/25/80/171082580.db2.gz FILIXFDMUZQLGQ-UHFFFAOYSA-N 0 0 150.133 1.070 10 30 ADEERN N#CC1(NC2CC2)CCSCC1 41048765 171082676 /nfs/dbraw/zinc/08/26/76/171082676.db2.gz BRJQBYHYENQZFM-UHFFFAOYSA-N 0 0 182.292 1.528 10 30 ADEERN CN(C)[C@@H](C#N)Cc1ccccc1F 41205855 171083013 /nfs/dbraw/zinc/08/30/13/171083013.db2.gz ZAYWHKKDESPGQS-SNVBAGLBSA-N 0 0 192.237 1.822 10 30 ADEERN N#C[C@@H](Cc1ccco1)N1CCCC1 41205027 171083046 /nfs/dbraw/zinc/08/30/46/171083046.db2.gz JVAIWEXXVKSLQC-SNVBAGLBSA-N 0 0 190.246 1.810 10 30 ADEERN Cc1ccccc1C[C@](C)(N)C#N 41198900 171083129 /nfs/dbraw/zinc/08/31/29/171083129.db2.gz WUJNDTMGCYDMCB-NSHDSACASA-N 0 0 174.247 1.779 10 30 ADEERN CN(C)[C@@H](C#N)Cc1cccnc1 41199248 171083134 /nfs/dbraw/zinc/08/31/34/171083134.db2.gz JVRAHQAEEMNETE-SNVBAGLBSA-N 0 0 175.235 1.078 10 30 ADEERN CN(C)[C@@H](C#N)Cc1ccc(F)cc1 41205857 171083178 /nfs/dbraw/zinc/08/31/78/171083178.db2.gz LBPLWCVEVRXXSC-LLVKDONJSA-N 0 0 192.237 1.822 10 30 ADEERN Cc1ccccc1C[C@@H](C#N)N(C)C 41204266 171083238 /nfs/dbraw/zinc/08/32/38/171083238.db2.gz JVXLDRBQFADFII-LBPRGKRZSA-N 0 0 188.274 1.991 10 30 ADEERN Cc1ccccc1C[C@H](O)CC#N 41199144 171083396 /nfs/dbraw/zinc/08/33/96/171083396.db2.gz BCTNEGNSAXOLLU-LLVKDONJSA-N 0 0 175.231 1.812 10 30 ADEERN Cc1ccccc1C[C@@H](O)CC#N 41199147 171083444 /nfs/dbraw/zinc/08/34/44/171083444.db2.gz BCTNEGNSAXOLLU-NSHDSACASA-N 0 0 175.231 1.812 10 30 ADEERN Cc1ccccc1C[C@@](C)(N)C#N 41198903 171083467 /nfs/dbraw/zinc/08/34/67/171083467.db2.gz WUJNDTMGCYDMCB-LLVKDONJSA-N 0 0 174.247 1.779 10 30 ADEERN Cc1ccccc1C[C@H](C#N)N(C)C 41204268 171083476 /nfs/dbraw/zinc/08/34/76/171083476.db2.gz JVXLDRBQFADFII-GFCCVEGCSA-N 0 0 188.274 1.991 10 30 ADEERN CN(C)[C@@H](C#N)Cc1cccs1 41201485 171083485 /nfs/dbraw/zinc/08/34/85/171083485.db2.gz WZBHEYZJGFFRQH-MRVPVSSYSA-N 0 0 180.276 1.744 10 30 ADEERN SCCOc1ccc2c(c1)OCO2 41209368 171083678 /nfs/dbraw/zinc/08/36/78/171083678.db2.gz MZPRPLNBXJCCNT-UHFFFAOYSA-N 0 0 198.243 1.724 10 30 ADEERN CCCc1nc[nH]c(=O)c1C#N 41581434 171083685 /nfs/dbraw/zinc/08/36/85/171083685.db2.gz BGINVTPTLMNNAY-UHFFFAOYSA-N 0 0 163.180 1.006 10 30 ADEERN CC(=O)/C=C/c1cc(C)no1 39112842 171083919 /nfs/dbraw/zinc/08/39/19/171083919.db2.gz XMRVDLKBKRBEFY-ONEGZZNKSA-N 0 0 151.165 1.585 10 30 ADEERN COC1=CC(=O)SCC1 39119363 171083958 /nfs/dbraw/zinc/08/39/58/171083958.db2.gz BOAFANDUUOIGSL-UHFFFAOYSA-N 0 0 144.195 1.180 10 30 ADEERN N#Cc1nc2c(nc1N)CCCCC2 39115337 171084417 /nfs/dbraw/zinc/08/44/17/171084417.db2.gz XXUAPHZWRACFDE-UHFFFAOYSA-N 0 0 188.234 1.199 10 30 ADEERN C#C[C@@H](C)/N=C\c1cc(C)on1 39113114 171084428 /nfs/dbraw/zinc/08/44/28/171084428.db2.gz PXFAJZXJUYMWGR-LWYMYGMPSA-N 0 0 162.192 1.424 10 30 ADEERN N#Cc1cccc(-c2ncc[nH]2)n1 39132993 171084604 /nfs/dbraw/zinc/08/46/04/171084604.db2.gz FCNRSNSKMCLLPT-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN CC#C[C@]12CCC[C@H]1O2 39128791 171084611 /nfs/dbraw/zinc/08/46/11/171084611.db2.gz DDZKVKBMVYNBQH-SFYZADRCSA-N 0 0 122.167 1.331 10 30 ADEERN CC#C[C@@]12CCCC[C@@H]1O2 39194594 171084708 /nfs/dbraw/zinc/08/47/08/171084708.db2.gz BVICYJKJWMXMLY-DTWKUNHWSA-N 0 0 136.194 1.721 10 30 ADEERN N#CCCN1CCCCC1=S 39124641 171085042 /nfs/dbraw/zinc/08/50/42/171085042.db2.gz YMYKUCPWHDNTBK-UHFFFAOYSA-N 0 0 168.265 1.713 10 30 ADEERN N#Cc1c(N)oc2ccccc2c1=O 39209627 171085073 /nfs/dbraw/zinc/08/50/73/171085073.db2.gz HFGSYQXNEXRWDM-UHFFFAOYSA-N 0 0 186.170 1.247 10 30 ADEERN N#Cc1ccc2c(ccn2O)c1 39133607 171085112 /nfs/dbraw/zinc/08/51/12/171085112.db2.gz LWOBORFCFOZZLO-UHFFFAOYSA-N 0 0 158.160 1.750 10 30 ADEERN S=C(CS)N1CCCCC1 39124692 171085177 /nfs/dbraw/zinc/08/51/77/171085177.db2.gz QOOJUFFMMLIDEU-UHFFFAOYSA-N 0 0 175.322 1.730 10 30 ADEERN C=CC(=C)CN1CCOCC1 39136751 171085253 /nfs/dbraw/zinc/08/52/53/171085253.db2.gz MBCLWZKIYHLTSM-UHFFFAOYSA-N 0 0 153.225 1.061 10 30 ADEERN CN(C)c1nc2c(cc1C#N)CCC2 42245704 171085538 /nfs/dbraw/zinc/08/55/38/171085538.db2.gz RWDGIMFNLBBZQY-UHFFFAOYSA-N 0 0 187.246 1.508 10 30 ADEERN N#Cc1ccc(OCC(F)F)c(N)c1 42410747 171085817 /nfs/dbraw/zinc/08/58/17/171085817.db2.gz WVAJSVDOTVLEOL-UHFFFAOYSA-N 0 0 198.172 1.784 10 30 ADEERN N#Cc1ccc2c(C=O)n[nH]c2c1 42689660 171086932 /nfs/dbraw/zinc/08/69/32/171086932.db2.gz XNCXHQZMRCNZMI-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 in-vitro ADEERN Cc1ccc(C#N)c(N(C)C)n1 43399101 171087349 /nfs/dbraw/zinc/08/73/49/171087349.db2.gz SRHKRCDNOFUBPI-UHFFFAOYSA-N 0 0 161.208 1.328 10 30 ADEERN Cc1ccc(C#N)c(-n2cccn2)n1 43399935 171087364 /nfs/dbraw/zinc/08/73/64/171087364.db2.gz ZZBIOPPCFJXSKO-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN N/C(=N/O)c1ccc(Cl)c(F)c1 43388806 171087589 /nfs/dbraw/zinc/08/75/89/171087589.db2.gz ASCQUIGPFUTFHE-UHFFFAOYSA-N 0 0 188.589 1.574 10 30 ADEERN Cc1ccc(C#N)c(-n2cc(N)cn2)n1 43396228 171087599 /nfs/dbraw/zinc/08/75/99/171087599.db2.gz MUYUNLDSBVCXKM-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN Cc1ccc(C#N)c(N(C)C2CC2)n1 43399199 171087668 /nfs/dbraw/zinc/08/76/68/171087668.db2.gz LWFDOVGKZKQDGT-UHFFFAOYSA-N 0 0 187.246 1.860 10 30 ADEERN C#Cc1cccc(N[C@H](C)C#N)c1 43513970 171088042 /nfs/dbraw/zinc/08/80/42/171088042.db2.gz POCUVWACJIYBHK-SECBINFHSA-N 0 0 170.215 1.992 10 30 ADEERN CC1(C)COC(C)(CCC=O)OC1 43502258 171088065 /nfs/dbraw/zinc/08/80/65/171088065.db2.gz AXRHMIUFXXRJOG-UHFFFAOYSA-N 0 0 186.251 1.755 10 30 ADEERN Cc1ccccc1O[C@H](C)/C(N)=N/O 43516486 171088115 /nfs/dbraw/zinc/08/81/15/171088115.db2.gz PNAWWUSLZPYIGX-MRVPVSSYSA-N 0 0 194.234 1.509 10 30 ADEERN C#Cc1cccc(N[C@@H](C)C#N)c1 43513969 171088117 /nfs/dbraw/zinc/08/81/17/171088117.db2.gz POCUVWACJIYBHK-VIFPVBQESA-N 0 0 170.215 1.992 10 30 ADEERN CCC#CCC(=O)OCC 43503658 171088280 /nfs/dbraw/zinc/08/82/80/171088280.db2.gz PIFDWZBDKFPUDT-UHFFFAOYSA-N 0 0 140.182 1.353 10 30 ADEERN Cc1ccccc1O[C@@H](C)/C(N)=N/O 43516485 171088286 /nfs/dbraw/zinc/08/82/86/171088286.db2.gz PNAWWUSLZPYIGX-QMMMGPOBSA-N 0 0 194.234 1.509 10 30 ADEERN COc1ccc(N[C@H](C)C#N)cn1 43513978 171088297 /nfs/dbraw/zinc/08/82/97/171088297.db2.gz NJJLOQGKWWNBQG-SSDOTTSWSA-N 0 0 177.207 1.414 10 30 ADEERN COc1ccc(N[C@@H](C)C#N)cn1 43513977 171088363 /nfs/dbraw/zinc/08/83/63/171088363.db2.gz NJJLOQGKWWNBQG-ZETCQYMHSA-N 0 0 177.207 1.414 10 30 ADEERN CC(C)(C)SCC=O 43803899 171088853 /nfs/dbraw/zinc/08/88/53/171088853.db2.gz KKNPUXNUUXPPIY-UHFFFAOYSA-N 0 0 132.228 1.717 10 30 ADEERN CC1(C)O[C@@H](C=O)C(C)(C)O1 39427308 171089464 /nfs/dbraw/zinc/08/94/64/171089464.db2.gz XJLDRHDSLAHIFD-LURJTMIESA-N 0 0 158.197 1.115 10 30 ADEERN CC(C)OC(=O)N(C)CCC#N 44239995 171089480 /nfs/dbraw/zinc/08/94/80/171089480.db2.gz JXBWDUPOULVPLU-UHFFFAOYSA-N 0 0 170.212 1.377 10 30 ADEERN N#Cc1ccc([C@H]2CC(=O)N2)cc1 44256837 171089572 /nfs/dbraw/zinc/08/95/72/171089572.db2.gz DCCZSUCBYJNCMT-SECBINFHSA-N 0 0 172.187 1.119 10 30 ADEERN N#CC(C#N)CC1CC1 44250336 171089690 /nfs/dbraw/zinc/08/96/90/171089690.db2.gz ORGIKCFHCMOLNB-UHFFFAOYSA-N 0 0 120.155 1.450 10 30 ADEERN N#Cc1c(N)ccc2n[nH]cc12 44185532 171089726 /nfs/dbraw/zinc/08/97/26/171089726.db2.gz PHWKPUJXIFKWBL-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 in-vitro ADEERN N#Cc1ccc([C@@H]2CC(=O)N2)cc1 44256833 171089760 /nfs/dbraw/zinc/08/97/60/171089760.db2.gz DCCZSUCBYJNCMT-VIFPVBQESA-N 0 0 172.187 1.119 10 30 ADEERN Cc1ccc(C#N)c(CC#N)c1 44369156 171089913 /nfs/dbraw/zinc/08/99/13/171089913.db2.gz UHQCKEGAMDQUKK-UHFFFAOYSA-N 0 0 156.188 1.933 10 30 ADEERN CC1(C)O[C@H](C=O)C(C)(C)O1 39427310 171089971 /nfs/dbraw/zinc/08/99/71/171089971.db2.gz XJLDRHDSLAHIFD-ZCFIWIBFSA-N 0 0 158.197 1.115 10 30 ADEERN C#Cc1ccccc1/C=C\C(N)=O 44262375 171089975 /nfs/dbraw/zinc/08/99/75/171089975.db2.gz AWDGIHSTBCKLNT-FPLPWBNLSA-N 0 0 171.199 1.166 10 30 ADEERN N#Cc1c(N)cc[nH]c1=S 44551977 171090399 /nfs/dbraw/zinc/09/03/99/171090399.db2.gz NTOHQVAFMCUJGE-UHFFFAOYSA-N 0 0 151.194 1.198 10 30 ADEERN N#Cc1sc2nccnc2c1N 44550455 171090696 /nfs/dbraw/zinc/09/06/96/171090696.db2.gz IIQJROVGUMRMHX-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN N#Cc1nc2c(cc1Cl)CC(=O)N2 44712696 171090934 /nfs/dbraw/zinc/09/09/34/171090934.db2.gz VHIOXXBZPSIIDO-UHFFFAOYSA-N 0 0 193.593 1.101 10 30 ADEERN CN(C)C(=O)C1(C#N)CCCCCC1 44765165 171091055 /nfs/dbraw/zinc/09/10/55/171091055.db2.gz SBHSVQGGGNQDLE-UHFFFAOYSA-N 0 0 194.278 1.939 10 30 ADEERN SCCNc1nc2ccccc2[nH]1 44787282 171091248 /nfs/dbraw/zinc/09/12/48/171091248.db2.gz IHSHQBIEQUYRDV-UHFFFAOYSA-N 0 0 193.275 1.905 10 30 ADEERN N#CC1(C(N)=O)CCCCCC1 44765115 171091689 /nfs/dbraw/zinc/09/16/89/171091689.db2.gz RHDKVMHKUNOYKX-UHFFFAOYSA-N 0 0 166.224 1.336 10 30 ADEERN CC[C@@H](C)C(=O)N(C)CC#N 45049092 171091750 /nfs/dbraw/zinc/09/17/50/171091750.db2.gz BQCVKFWIAWQDJQ-SSDOTTSWSA-N 0 0 154.213 1.014 10 30 ADEERN N#C[C@@H](N)COC1CCCCC1 45326437 171091997 /nfs/dbraw/zinc/09/19/97/171091997.db2.gz IHMKWCNHOJBGMI-MRVPVSSYSA-N 0 0 168.240 1.187 10 30 ADEERN N#C[C@H](N)CSc1cccs1 45333355 171092098 /nfs/dbraw/zinc/09/20/98/171092098.db2.gz QIMTWADIANIAEV-LURJTMIESA-N 0 0 184.289 1.691 10 30 ADEERN CC(C)(C)SC[C@@](C)(N)C#N 45217018 171092106 /nfs/dbraw/zinc/09/21/06/171092106.db2.gz BFOHCXPKPLBWRM-QMMMGPOBSA-N 0 0 172.297 1.759 10 30 ADEERN N#C[C@H](N)CN1CCCCCCC1 45305899 171092136 /nfs/dbraw/zinc/09/21/36/171092136.db2.gz QEIPYGFIQUSCPI-JTQLQIEISA-N 0 0 181.283 1.103 10 30 ADEERN N#C[C@H](N)CSc1ccccc1 45333739 171092145 /nfs/dbraw/zinc/09/21/45/171092145.db2.gz BPTHDBORXGZHRI-QMMMGPOBSA-N 0 0 178.260 1.630 10 30 ADEERN CC(C)OC(=O)N(C)[C@H](C)C#N 45143081 171092190 /nfs/dbraw/zinc/09/21/90/171092190.db2.gz SQAIITAATOCLIM-SSDOTTSWSA-N 0 0 170.212 1.375 10 30 ADEERN N#C[C@@H](N)COC1CCCCCC1 45331760 171092303 /nfs/dbraw/zinc/09/23/03/171092303.db2.gz DERUCUJRLHDVDY-SECBINFHSA-N 0 0 182.267 1.577 10 30 ADEERN N#C[C@@H](N)CSc1ccccc1 45333738 171092314 /nfs/dbraw/zinc/09/23/14/171092314.db2.gz BPTHDBORXGZHRI-MRVPVSSYSA-N 0 0 178.260 1.630 10 30 ADEERN CC(C)(C)SC[C@](C)(N)C#N 45217016 171092417 /nfs/dbraw/zinc/09/24/17/171092417.db2.gz BFOHCXPKPLBWRM-MRVPVSSYSA-N 0 0 172.297 1.759 10 30 ADEERN N#C[C@@H](N)CSc1cccs1 45333353 171092432 /nfs/dbraw/zinc/09/24/32/171092432.db2.gz QIMTWADIANIAEV-ZCFIWIBFSA-N 0 0 184.289 1.691 10 30 ADEERN Cc1ccccc1OC[C@@](C)(N)C#N 45211820 171092507 /nfs/dbraw/zinc/09/25/07/171092507.db2.gz HMGFXXYAYVJWPE-NSHDSACASA-N 0 0 190.246 1.615 10 30 ADEERN N#C[C@@H](N)CN1CCCCCCC1 45305897 171092524 /nfs/dbraw/zinc/09/25/24/171092524.db2.gz QEIPYGFIQUSCPI-SNVBAGLBSA-N 0 0 181.283 1.103 10 30 ADEERN CC(C)(C)SC[C@@H](N)C#N 45333601 171092531 /nfs/dbraw/zinc/09/25/31/171092531.db2.gz VPAIBHZMAWEUFE-LURJTMIESA-N 0 0 158.270 1.369 10 30 ADEERN N#Cc1sc2ccccc2[n+]1[O-] 45237574 171092544 /nfs/dbraw/zinc/09/25/44/171092544.db2.gz GRUKBFWDHBUKBH-UHFFFAOYSA-N 0 0 176.200 1.406 10 30 ADEERN SCOCc1nc2ccccc2[nH]1 45238347 171092660 /nfs/dbraw/zinc/09/26/60/171092660.db2.gz SGFGZGUNMDXILF-UHFFFAOYSA-N 0 0 194.259 1.967 10 30 ADEERN CC(C)(C)SC[C@H](N)C#N 45333600 171092664 /nfs/dbraw/zinc/09/26/64/171092664.db2.gz VPAIBHZMAWEUFE-ZCFIWIBFSA-N 0 0 158.270 1.369 10 30 ADEERN N#C[C@H](N)COC1CCCCCC1 45331762 171092705 /nfs/dbraw/zinc/09/27/05/171092705.db2.gz DERUCUJRLHDVDY-VIFPVBQESA-N 0 0 182.267 1.577 10 30 ADEERN CCCN[C@@H](C#N)COCC1CC1 45326364 171092755 /nfs/dbraw/zinc/09/27/55/171092755.db2.gz WIJWEFDXKINDKX-JTQLQIEISA-N 0 0 182.267 1.305 10 30 ADEERN Cc1ccccc1OC[C@](C)(N)C#N 45211815 171092763 /nfs/dbraw/zinc/09/27/63/171092763.db2.gz HMGFXXYAYVJWPE-LLVKDONJSA-N 0 0 190.246 1.615 10 30 ADEERN N#C[C@H](N)COC1CCCCC1 45326438 171092770 /nfs/dbraw/zinc/09/27/70/171092770.db2.gz IHMKWCNHOJBGMI-QMMMGPOBSA-N 0 0 168.240 1.187 10 30 ADEERN CC(=O)Nc1cccc2c1[C@@H](C#N)C2 45820225 171092992 /nfs/dbraw/zinc/09/29/92/171092992.db2.gz GSGOYHUUSQVJBB-SECBINFHSA-N 0 0 186.214 1.808 10 30 ADEERN N#C[C@H](N)CSc1ccccn1 45364373 171093036 /nfs/dbraw/zinc/09/30/36/171093036.db2.gz FDLJCJDHVBQQAG-ZETCQYMHSA-N 0 0 179.248 1.025 10 30 ADEERN C=C[C@@H](C#N)NC(=O)c1ccccc1 45820070 171093041 /nfs/dbraw/zinc/09/30/41/171093041.db2.gz ZYVJXLIRLXFVIO-JTQLQIEISA-N 0 0 186.214 1.495 10 30 ADEERN N#C[C@H](N)CSc1ccccc1F 45363598 171093071 /nfs/dbraw/zinc/09/30/71/171093071.db2.gz LBQMHLZLROOMNB-ZETCQYMHSA-N 0 0 196.250 1.769 10 30 ADEERN N#C[C@@H](N)CSC1CCCCC1 45366180 171093074 /nfs/dbraw/zinc/09/30/74/171093074.db2.gz KEAQIDOQTTWKEE-MRVPVSSYSA-N 0 0 184.308 1.903 10 30 ADEERN CC(=O)Nc1cccc2c1[C@H](C#N)C2 45820223 171093081 /nfs/dbraw/zinc/09/30/81/171093081.db2.gz GSGOYHUUSQVJBB-VIFPVBQESA-N 0 0 186.214 1.808 10 30 ADEERN N#C[C@@H](N)CSc1ccccn1 45364370 171093089 /nfs/dbraw/zinc/09/30/89/171093089.db2.gz FDLJCJDHVBQQAG-SSDOTTSWSA-N 0 0 179.248 1.025 10 30 ADEERN N#C[C@@H](N)CSc1ccccc1F 45363596 171093095 /nfs/dbraw/zinc/09/30/95/171093095.db2.gz LBQMHLZLROOMNB-SSDOTTSWSA-N 0 0 196.250 1.769 10 30 ADEERN N#C[C@H](N)CSc1ccc(F)cc1 45363974 171093098 /nfs/dbraw/zinc/09/30/98/171093098.db2.gz JRUTUQBYRITVRK-QMMMGPOBSA-N 0 0 196.250 1.769 10 30 ADEERN Cc1ccccc1SC[C@H](N)C#N 45365971 171093104 /nfs/dbraw/zinc/09/31/04/171093104.db2.gz JMVXABQLLMIBST-SECBINFHSA-N 0 0 192.287 1.938 10 30 ADEERN CC(=O)/C=C/c1ncccn1 45787153 171093162 /nfs/dbraw/zinc/09/31/62/171093162.db2.gz YWNARZNJRREYPY-ONEGZZNKSA-N 0 0 148.165 1.079 10 30 ADEERN N#C[C@@H](N)CSc1ccc(F)cc1 45363972 171093166 /nfs/dbraw/zinc/09/31/66/171093166.db2.gz JRUTUQBYRITVRK-MRVPVSSYSA-N 0 0 196.250 1.769 10 30 ADEERN N#Cc1ncccc1OC(F)F 47203187 171093194 /nfs/dbraw/zinc/09/31/94/171093194.db2.gz SBSZZIDLFZPOPJ-UHFFFAOYSA-N 0 0 170.118 1.555 10 30 ADEERN N#C[C@H](N)CSc1nccs1 45366661 171093236 /nfs/dbraw/zinc/09/32/36/171093236.db2.gz SYLMHKXVQBSTPQ-YFKPBYRVSA-N 0 0 185.277 1.086 10 30 ADEERN N#C[C@H](N)CSC1CCCCC1 45366183 171093325 /nfs/dbraw/zinc/09/33/25/171093325.db2.gz KEAQIDOQTTWKEE-QMMMGPOBSA-N 0 0 184.308 1.903 10 30 ADEERN Cc1ccccc1SC[C@@H](N)C#N 45365975 171093397 /nfs/dbraw/zinc/09/33/97/171093397.db2.gz JMVXABQLLMIBST-VIFPVBQESA-N 0 0 192.287 1.938 10 30 ADEERN COC1=CC=CCC=C1C(C)=O 45796480 171093433 /nfs/dbraw/zinc/09/34/33/171093433.db2.gz YRBAAASYZOMMPA-UHFFFAOYSA-N 0 0 164.204 1.992 10 30 ADEERN N#C[C@@H](N)CSc1nccs1 45366658 171093444 /nfs/dbraw/zinc/09/34/44/171093444.db2.gz SYLMHKXVQBSTPQ-RXMQYKEDSA-N 0 0 185.277 1.086 10 30 ADEERN CCCN[C@@H](C#N)CSC 45366466 171093551 /nfs/dbraw/zinc/09/35/51/171093551.db2.gz DYHDMPRMBCCUNV-ZETCQYMHSA-N 0 0 158.270 1.241 10 30 ADEERN COC1=CC(=O)C(C)(C)C(=O)C1 45817219 171093557 /nfs/dbraw/zinc/09/35/57/171093557.db2.gz HRHLLOHCTJEBGQ-UHFFFAOYSA-N 0 0 168.192 1.085 10 30 ADEERN N#C[C@@H](C=O)c1cc(F)cc(F)c1 49350492 171093693 /nfs/dbraw/zinc/09/36/93/171093693.db2.gz ZULZUSVDSSGEQJ-ZETCQYMHSA-N 0 0 181.141 1.771 10 30 ADEERN N#CCCNCc1ccc[nH]1 48436901 171094264 /nfs/dbraw/zinc/09/42/64/171094264.db2.gz DJTHNXWQAYBBLG-UHFFFAOYSA-N 0 0 149.197 1.018 10 30 ADEERN N#Cc1ccc2noc(N)c2c1 140762820 171094279 /nfs/dbraw/zinc/09/42/79/171094279.db2.gz FGOZHSVITQQCEE-UHFFFAOYSA-N 0 0 159.148 1.282 10 30 ADEERN N#CCCCCn1cccn1 49579473 171094618 /nfs/dbraw/zinc/09/46/18/171094618.db2.gz AAWQZZSHGSBNGR-UHFFFAOYSA-N 0 0 149.197 1.577 10 30 ADEERN N#CCCC(=O)N1CCCCCC1 49805636 171094866 /nfs/dbraw/zinc/09/48/66/171094866.db2.gz ZHJUWOVHAYXAMT-UHFFFAOYSA-N 0 0 180.251 1.693 10 30 ADEERN N#CC1(CN2CCOCC2)CCCC1 49811392 171094883 /nfs/dbraw/zinc/09/48/83/171094883.db2.gz ZZKPDVXRODOENC-UHFFFAOYSA-N 0 0 194.278 1.403 10 30 ADEERN Cc1ccccc1[C@H](C#N)CCO 49805229 171094916 /nfs/dbraw/zinc/09/49/16/171094916.db2.gz CPTSXGGFLKDIBP-JTQLQIEISA-N 0 0 175.231 1.985 10 30 ADEERN Cc1ccc(C#N)c(=O)n1C(C)(C)C 49806612 171094920 /nfs/dbraw/zinc/09/49/20/171094920.db2.gz LLWBPAMKPOJSQL-UHFFFAOYSA-N 0 0 190.246 1.783 10 30 ADEERN Cc1ccccc1[C@@H](C#N)CCO 49805230 171094934 /nfs/dbraw/zinc/09/49/34/171094934.db2.gz CPTSXGGFLKDIBP-SNVBAGLBSA-N 0 0 175.231 1.985 10 30 ADEERN N#C[C@@H](CCO)c1ccc(O)cc1 49805373 171094944 /nfs/dbraw/zinc/09/49/44/171094944.db2.gz VGKWFSKRCVAVRF-SECBINFHSA-N 0 0 177.203 1.382 10 30 ADEERN N#C[C@@H](CCO)c1ccccc1F 49805479 171094949 /nfs/dbraw/zinc/09/49/49/171094949.db2.gz XNIQFJHTLMJMHP-MRVPVSSYSA-N 0 0 179.194 1.815 10 30 ADEERN N#CCCC(=O)NCc1ccccc1 49806247 171094955 /nfs/dbraw/zinc/09/49/55/171094955.db2.gz QFKUAUTYVKMLIX-UHFFFAOYSA-N 0 0 188.230 1.607 10 30 ADEERN N#CCCC(=O)Nc1ccccc1 49805155 171094974 /nfs/dbraw/zinc/09/49/74/171094974.db2.gz ZNDUTJBPUAJCSV-UHFFFAOYSA-N 0 0 174.203 1.929 10 30 ADEERN N#C[C@@H](CCO)c1ccc(F)cc1 49805481 171094996 /nfs/dbraw/zinc/09/49/96/171094996.db2.gz FHAZRFULAGCKRX-SECBINFHSA-N 0 0 179.194 1.815 10 30 ADEERN N#C[C@H](NC(=O)C1CC1)c1ccco1 49806547 171094999 /nfs/dbraw/zinc/09/49/99/171094999.db2.gz PIORTWLRDDVSTB-QMMMGPOBSA-N 0 0 190.202 1.370 10 30 ADEERN Cc1ccc(C#N)c(=O)n1C1CC1 49805162 171095026 /nfs/dbraw/zinc/09/50/26/171095026.db2.gz FFMDILWMVJFZMD-UHFFFAOYSA-N 0 0 174.203 1.363 10 30 ADEERN N#C[C@@H](CCO)c1cccs1 49804883 171095031 /nfs/dbraw/zinc/09/50/31/171095031.db2.gz FKMBNPNJCVSKRA-SSDOTTSWSA-N 0 0 167.233 1.738 10 30 ADEERN N#CCCC(=O)NC1CCCCC1 49805634 171095049 /nfs/dbraw/zinc/09/50/49/171095049.db2.gz HGWDOOSQNVXTCU-UHFFFAOYSA-N 0 0 180.251 1.739 10 30 ADEERN N#CCCC(=O)NC1CCCC1 49804857 171095129 /nfs/dbraw/zinc/09/51/29/171095129.db2.gz LCTRGWQHBHPKLE-UHFFFAOYSA-N 0 0 166.224 1.349 10 30 ADEERN N#C[C@@H](NC(=O)C1CC1)c1ccco1 49806546 171095161 /nfs/dbraw/zinc/09/51/61/171095161.db2.gz PIORTWLRDDVSTB-MRVPVSSYSA-N 0 0 190.202 1.370 10 30 ADEERN N#C[C@@H](CCO)c1cccc(O)c1 49805375 171095183 /nfs/dbraw/zinc/09/51/83/171095183.db2.gz JXXNGWOGQVWKNK-SECBINFHSA-N 0 0 177.203 1.382 10 30 ADEERN N#Cc1ccc(OCC=O)c(Cl)c1 50161392 171095508 /nfs/dbraw/zinc/09/55/08/171095508.db2.gz GPIZPHMZKXZJTA-UHFFFAOYSA-N 0 0 195.605 1.789 10 30 ADEERN Cc1ccccc1N(C)C[C@H](N)C#N 49989357 171095514 /nfs/dbraw/zinc/09/55/14/171095514.db2.gz UGJZNCAQTNQZGZ-SNVBAGLBSA-N 0 0 189.262 1.282 10 30 ADEERN N#Cc1ccc(OCC=O)cc1 50160699 171095528 /nfs/dbraw/zinc/09/55/28/171095528.db2.gz XDJQFEPUJDCOIM-UHFFFAOYSA-N 0 0 161.160 1.136 10 30 ADEERN N#Cc1ccccc1OCC=O 50160798 171095535 /nfs/dbraw/zinc/09/55/35/171095535.db2.gz WEIJFEOTVSNGRW-UHFFFAOYSA-N 0 0 161.160 1.136 10 30 ADEERN N#C[C@H](N)c1ccc(O)c(Cl)c1 49822996 171095885 /nfs/dbraw/zinc/09/58/85/171095885.db2.gz KGGUAAKQLNYVFS-ZETCQYMHSA-N 0 0 182.610 1.569 10 30 ADEERN Cc1ccccc1N(C)C[C@@H](N)C#N 49989358 171095960 /nfs/dbraw/zinc/09/59/60/171095960.db2.gz UGJZNCAQTNQZGZ-JTQLQIEISA-N 0 0 189.262 1.282 10 30 ADEERN CC[C@@H](C)C(=O)NCCC#N 49851791 171095967 /nfs/dbraw/zinc/09/59/67/171095967.db2.gz HXLLNRYCZPOXRC-SSDOTTSWSA-N 0 0 154.213 1.062 10 30 ADEERN CC(=O)Nc1cccc(OCC=O)c1 50161029 171096012 /nfs/dbraw/zinc/09/60/12/171096012.db2.gz DVFLUXNIWJWGHH-UHFFFAOYSA-N 0 0 193.202 1.223 10 30 ADEERN N#Cc1c(F)cccc1OCC=O 50161716 171096072 /nfs/dbraw/zinc/09/60/72/171096072.db2.gz IUDHSHSBDBHNCD-UHFFFAOYSA-N 0 0 179.150 1.275 10 30 ADEERN N#C[C@H](NC1CC1)C1CCCC1 50272467 171096083 /nfs/dbraw/zinc/09/60/83/171096083.db2.gz ZPRBPUAPZJNNNF-JTQLQIEISA-N 0 0 164.252 1.821 10 30 ADEERN N#C[C@@H](NC1CC1)C1CCCC1 50272466 171096141 /nfs/dbraw/zinc/09/61/41/171096141.db2.gz ZPRBPUAPZJNNNF-SNVBAGLBSA-N 0 0 164.252 1.821 10 30 ADEERN N#C[C@@H](N)c1ccc(O)c(Cl)c1 49822995 171096163 /nfs/dbraw/zinc/09/61/63/171096163.db2.gz KGGUAAKQLNYVFS-SSDOTTSWSA-N 0 0 182.610 1.569 10 30 ADEERN Cc1ccc(C#N)cc1NN 50430111 171096611 /nfs/dbraw/zinc/09/66/11/171096611.db2.gz KYOIECOXBBCYGV-UHFFFAOYSA-N 0 0 147.181 1.152 10 30 ADEERN Cc1ccc(C#N)cc1NC(N)=S 50430095 171096679 /nfs/dbraw/zinc/09/66/79/171096679.db2.gz FJBMTRAURSYUEA-UHFFFAOYSA-N 0 0 191.259 1.522 10 30 ADEERN Cc1ccc(C#N)cc1NC[C@H](C)O 50430145 171096800 /nfs/dbraw/zinc/09/68/00/171096800.db2.gz IYRNAPNUWBHLQX-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN Cc1ccc(C#N)cc1NC[C@@H](C)O 50430144 171096863 /nfs/dbraw/zinc/09/68/63/171096863.db2.gz IYRNAPNUWBHLQX-SECBINFHSA-N 0 0 190.246 1.659 10 30 ADEERN Cc1ccc(C#N)cc1NCCCO 50430169 171096948 /nfs/dbraw/zinc/09/69/48/171096948.db2.gz MBWWFJYOLOMECP-UHFFFAOYSA-N 0 0 190.246 1.661 10 30 ADEERN Cc1ccc(C#N)cc1NCC#N 50430379 171097109 /nfs/dbraw/zinc/09/71/09/171097109.db2.gz FBOONHUKQDSBMJ-UHFFFAOYSA-N 0 0 171.203 1.802 10 30 ADEERN Cc1ccc(C#N)c(NC[C@@H](C)O)c1 51578969 171097236 /nfs/dbraw/zinc/09/72/36/171097236.db2.gz LPBKSYIZVNEZKS-SECBINFHSA-N 0 0 190.246 1.659 10 30 ADEERN Cc1ccc(C#N)c(NC[C@H](C)O)c1 51578970 171097239 /nfs/dbraw/zinc/09/72/39/171097239.db2.gz LPBKSYIZVNEZKS-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN Cc1ccc(C#N)c(OCCO)c1 51598404 171097241 /nfs/dbraw/zinc/09/72/41/171097241.db2.gz VJCZFPWTHIJTFF-UHFFFAOYSA-N 0 0 177.203 1.238 10 30 ADEERN Cc1ccc(C#N)c(N(C)CCO)c1 51596017 171097246 /nfs/dbraw/zinc/09/72/46/171097246.db2.gz KYMHJZAWNKNAHJ-UHFFFAOYSA-N 0 0 190.246 1.295 10 30 ADEERN Cc1ccc(C#N)c(OCCCO)c1 51598442 171097277 /nfs/dbraw/zinc/09/72/77/171097277.db2.gz PPWOGXSQCKOFMP-UHFFFAOYSA-N 0 0 191.230 1.628 10 30 ADEERN Cc1ccc(C#N)c(NCCO)c1 51578869 171097284 /nfs/dbraw/zinc/09/72/84/171097284.db2.gz PQFPQBRNEUGJHS-UHFFFAOYSA-N 0 0 176.219 1.271 10 30 ADEERN Cc1ccc(C#N)c(N(C)C)c1 51597396 171097290 /nfs/dbraw/zinc/09/72/90/171097290.db2.gz COXIZQAUWQIRJZ-UHFFFAOYSA-N 0 0 160.220 1.933 10 30 ADEERN Cc1ccc(C#N)c(N[C@@H](C)CO)c1 51578973 171097300 /nfs/dbraw/zinc/09/73/00/171097300.db2.gz UJZIEQGPXWDNMK-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN Cc1ccc(C#N)c(N[C@H](C)CO)c1 51578974 171097324 /nfs/dbraw/zinc/09/73/24/171097324.db2.gz UJZIEQGPXWDNMK-SECBINFHSA-N 0 0 190.246 1.659 10 30 ADEERN Cc1ccc(C#N)c(-n2cncn2)c1 51598274 171097325 /nfs/dbraw/zinc/09/73/25/171097325.db2.gz BHLVXVQBFUULLL-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN CN1CCc2cc(CC#N)ccc21 51952496 171097414 /nfs/dbraw/zinc/09/74/14/171097414.db2.gz ZISHGDSNHSFYHJ-UHFFFAOYSA-N 0 0 172.231 1.745 10 30 ADEERN N#C[C@H](NC1CC1)C1CCOCC1 52178704 171097440 /nfs/dbraw/zinc/09/74/40/171097440.db2.gz NOFYSNBJLPQHPG-JTQLQIEISA-N 0 0 180.251 1.057 10 30 ADEERN N#C[C@@H](NC1CC1)C1CCOCC1 52178706 171098004 /nfs/dbraw/zinc/09/80/04/171098004.db2.gz NOFYSNBJLPQHPG-SNVBAGLBSA-N 0 0 180.251 1.057 10 30 ADEERN N#CCCC(=O)C1CCOCC1 52175993 171098143 /nfs/dbraw/zinc/09/81/43/171098143.db2.gz PFHZRZVMLTWZST-UHFFFAOYSA-N 0 0 167.208 1.286 10 30 ADEERN N#CC1(NCCO)CCCCCCC1 53707617 171098481 /nfs/dbraw/zinc/09/84/81/171098481.db2.gz OJIYZHNTIJRRIJ-UHFFFAOYSA-N 0 0 196.294 1.575 10 30 ADEERN N#CC1(NCCO)CCCCCC1 53707804 171098822 /nfs/dbraw/zinc/09/88/22/171098822.db2.gz QJUPESGFNLLMRI-UHFFFAOYSA-N 0 0 182.267 1.185 10 30 ADEERN N#Cc1cccc(-n2ccc(N)n2)c1 54404771 171099254 /nfs/dbraw/zinc/09/92/54/171099254.db2.gz PXKUDMRTHTXSAK-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#CCCCn1cc(Cl)ccc1=O 57879298 171099924 /nfs/dbraw/zinc/09/99/24/171099924.db2.gz JQVKHDWAYFSOED-UHFFFAOYSA-N 0 0 196.637 1.805 10 30 ADEERN N#CCCCn1cc(F)ccc1=O 57839560 171100009 /nfs/dbraw/zinc/10/00/09/171100009.db2.gz IDBNFKDXMSOGMK-UHFFFAOYSA-N 0 0 180.182 1.291 10 30 ADEERN N#C[C@@H](NN)c1c(F)cccc1Cl 57490616 171100033 /nfs/dbraw/zinc/10/00/33/171100033.db2.gz SWNYMQBYYDGQJJ-SSDOTTSWSA-N 0 0 199.616 1.507 10 30 ADEERN N#CCCCn1ccc(=O)cc1 57879272 171100075 /nfs/dbraw/zinc/10/00/75/171100075.db2.gz SCTMIRVKKQEACM-UHFFFAOYSA-N 0 0 162.192 1.152 10 30 ADEERN SCCc1ccc2c(c1)OCCO2 57490020 171100083 /nfs/dbraw/zinc/10/00/83/171100083.db2.gz PDCLUFJQKAZBTJ-UHFFFAOYSA-N 0 0 196.271 1.930 10 30 ADEERN N#C[C@H](NN)c1c(F)cccc1Cl 57490619 171100139 /nfs/dbraw/zinc/10/01/39/171100139.db2.gz SWNYMQBYYDGQJJ-ZETCQYMHSA-N 0 0 199.616 1.507 10 30 ADEERN CC(C)C(=O)N(C)C1(C#N)CCCC1 57489461 171100478 /nfs/dbraw/zinc/10/04/78/171100478.db2.gz HARGZTSTVJJULT-UHFFFAOYSA-N 0 0 194.278 1.937 10 30 ADEERN N#CCCOc1cccn2ccnc12 57835669 171100506 /nfs/dbraw/zinc/10/05/06/171100506.db2.gz UFOXTAURWFCGJK-UHFFFAOYSA-N 0 0 187.202 1.627 10 30 ADEERN N#CCCSCCCO 58256617 171100616 /nfs/dbraw/zinc/10/06/16/171100616.db2.gz RMZNTDGKERZGLI-UHFFFAOYSA-N 0 0 145.227 1.016 10 30 ADEERN N#CCCCSCC#N 58263092 171100677 /nfs/dbraw/zinc/10/06/77/171100677.db2.gz DFGGTQWOQMOADV-UHFFFAOYSA-N 0 0 140.211 1.547 10 30 ADEERN N#Cc1ccccc1CS 58240169 171100918 /nfs/dbraw/zinc/10/09/18/171100918.db2.gz IRKPXPVHTHIURA-UHFFFAOYSA-N 0 0 149.218 1.988 10 30 ADEERN N#C[C@@H]1CC(=O)c2ccccc21 58517745 171100939 /nfs/dbraw/zinc/10/09/39/171100939.db2.gz VIMGDWOFHJPFCR-ZETCQYMHSA-N 0 0 157.172 1.880 10 30 ADEERN CC(C)C(=O)N(C)C(C)(C)C#N 58518258 171100953 /nfs/dbraw/zinc/10/09/53/171100953.db2.gz PQBLYPUROQZLLU-UHFFFAOYSA-N 0 0 168.240 1.403 10 30 ADEERN Cc1ccccc1[C@H](C#N)NN 58517836 171100961 /nfs/dbraw/zinc/10/09/61/171100961.db2.gz BWDZMVHIMZBTTH-VIFPVBQESA-N 0 0 161.208 1.023 10 30 ADEERN Cc1ccccc1[C@@H](C#N)NN 58517835 171100982 /nfs/dbraw/zinc/10/09/82/171100982.db2.gz BWDZMVHIMZBTTH-SECBINFHSA-N 0 0 161.208 1.023 10 30 ADEERN CC(=O)CSCCC#N 58256577 171101022 /nfs/dbraw/zinc/10/10/22/171101022.db2.gz TZGOLHKQBLEHQV-UHFFFAOYSA-N 0 0 143.211 1.222 10 30 ADEERN N#CCCCSCCCO 58263133 171101024 /nfs/dbraw/zinc/10/10/24/171101024.db2.gz DCCBALUVHCDYFZ-UHFFFAOYSA-N 0 0 159.254 1.406 10 30 ADEERN N#CCCCS 58263154 171101038 /nfs/dbraw/zinc/10/10/38/171101038.db2.gz KEDMCNJBFNYBLK-UHFFFAOYSA-N 0 0 101.174 1.220 10 30 ADEERN SCCc1nnc(-c2ccco2)o1 57937629 171101075 /nfs/dbraw/zinc/10/10/75/171101075.db2.gz VGIIIXQBFUVRBC-UHFFFAOYSA-N 0 0 196.231 1.802 10 30 ADEERN N#CCCSCC#N 58256571 171101080 /nfs/dbraw/zinc/10/10/80/171101080.db2.gz SXSJAHAYGMOHCC-UHFFFAOYSA-N 0 0 126.184 1.157 10 30 ADEERN N#C[C@H](NN)c1ccc(Cl)cc1 58519951 171101406 /nfs/dbraw/zinc/10/14/06/171101406.db2.gz QDECNZAYXHYZRV-QMMMGPOBSA-N 0 0 181.626 1.368 10 30 ADEERN CC(C)CC(=O)N1CCC[C@@H]1C#N 58519616 171101425 /nfs/dbraw/zinc/10/14/25/171101425.db2.gz UMHQGJQFTKTYQJ-SECBINFHSA-N 0 0 180.251 1.547 10 30 ADEERN CC(=O)C(=O)Nc1ccccc1C#N 58520681 171101461 /nfs/dbraw/zinc/10/14/61/171101461.db2.gz KYBSLQXFEPPLAZ-UHFFFAOYSA-N 0 0 188.186 1.086 10 30 ADEERN N#C[C@H](NN)c1cccc(Cl)c1 58519945 171101475 /nfs/dbraw/zinc/10/14/75/171101475.db2.gz GAZFFXQARYXRMS-QMMMGPOBSA-N 0 0 181.626 1.368 10 30 ADEERN CC(C)CC(=O)N1CCC[C@H]1C#N 58519617 171101542 /nfs/dbraw/zinc/10/15/42/171101542.db2.gz UMHQGJQFTKTYQJ-VIFPVBQESA-N 0 0 180.251 1.547 10 30 ADEERN Cc1ccccc1C[C@@](C)(C#N)NN 58520982 171101613 /nfs/dbraw/zinc/10/16/13/171101613.db2.gz KSSAJXKHUATMRM-NSHDSACASA-N 0 0 189.262 1.283 10 30 ADEERN N#C[C@H](NN)c1ccccc1Cl 58519937 171101730 /nfs/dbraw/zinc/10/17/30/171101730.db2.gz XSYWAHRKJOGBDQ-QMMMGPOBSA-N 0 0 181.626 1.368 10 30 ADEERN Cc1ccccc1C[C@](C)(C#N)NN 58520985 171101755 /nfs/dbraw/zinc/10/17/55/171101755.db2.gz KSSAJXKHUATMRM-LLVKDONJSA-N 0 0 189.262 1.283 10 30 ADEERN COc1ccccc1C(=O)CS 58520006 171101770 /nfs/dbraw/zinc/10/17/70/171101770.db2.gz HFQYDORULHSBGN-UHFFFAOYSA-N 0 0 182.244 1.808 10 30 ADEERN N#C[C@@H](NN)c1ccccc1Cl 58519932 171101771 /nfs/dbraw/zinc/10/17/71/171101771.db2.gz XSYWAHRKJOGBDQ-MRVPVSSYSA-N 0 0 181.626 1.368 10 30 ADEERN CC(=O)C(=O)Nc1ccc(C#N)cc1 58520684 171101791 /nfs/dbraw/zinc/10/17/91/171101791.db2.gz JQSOIPGTPRLAES-UHFFFAOYSA-N 0 0 188.186 1.086 10 30 ADEERN N#C[C@@H](NN)c1ccc(Cl)cc1 58519948 171101794 /nfs/dbraw/zinc/10/17/94/171101794.db2.gz QDECNZAYXHYZRV-MRVPVSSYSA-N 0 0 181.626 1.368 10 30 ADEERN CC(=O)C(C(C)=O)=C1CCSCC1 58825756 171101807 /nfs/dbraw/zinc/10/18/07/171101807.db2.gz QZJRBISKFJBMFZ-UHFFFAOYSA-N 0 0 198.287 1.988 10 30 ADEERN CC(=O)C(=O)Nc1cccc(C#N)c1 58520682 171101822 /nfs/dbraw/zinc/10/18/22/171101822.db2.gz BQVWTTZNZHNCPC-UHFFFAOYSA-N 0 0 188.186 1.086 10 30 ADEERN N#C[C@@H](NN)c1cccc(Cl)c1 58519940 171101827 /nfs/dbraw/zinc/10/18/27/171101827.db2.gz GAZFFXQARYXRMS-MRVPVSSYSA-N 0 0 181.626 1.368 10 30 ADEERN N#Cc1nccn1-c1ccccn1 59955375 171102073 /nfs/dbraw/zinc/10/20/73/171102073.db2.gz MUPUTTQKTLFSKL-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN C=C(Br)CCC(=O)OC 60257051 171102122 /nfs/dbraw/zinc/10/21/22/171102122.db2.gz RRIYSFAGASZSTJ-UHFFFAOYSA-N 0 0 193.040 1.848 10 30 ADEERN Oc1ccc(O)c(CS)c1 60300956 171102195 /nfs/dbraw/zinc/10/21/95/171102195.db2.gz FAEQCJDCOOYTDV-UHFFFAOYSA-N 0 0 156.206 1.528 10 30 ADEERN N#CCCCN1CCn2ccnc2C1 60394344 171102265 /nfs/dbraw/zinc/10/22/65/171102265.db2.gz ZDTCJJAXXVCBSP-UHFFFAOYSA-N 0 0 190.250 1.002 10 30 ADEERN CCCCc1c(C#N)nnn1C 62298148 171102734 /nfs/dbraw/zinc/10/27/34/171102734.db2.gz XYHKOYSHIBFXSS-UHFFFAOYSA-N 0 0 164.212 1.029 10 30 ADEERN N#C[C@@H](CO)Cc1ccc(F)cc1F 63064160 171103522 /nfs/dbraw/zinc/10/35/22/171103522.db2.gz VJFDINMQSXZPNK-ZETCQYMHSA-N 0 0 197.184 1.639 10 30 ADEERN Cc1ccccc1C[C@H](C#N)CO 63064125 171103625 /nfs/dbraw/zinc/10/36/25/171103625.db2.gz OTFYSFZLGBGIBM-SNVBAGLBSA-N 0 0 175.231 1.670 10 30 ADEERN Cc1ccccc1C[C@@H](C#N)CO 63064126 171103887 /nfs/dbraw/zinc/10/38/87/171103887.db2.gz OTFYSFZLGBGIBM-JTQLQIEISA-N 0 0 175.231 1.670 10 30 ADEERN N#C[C@@H](CO)CC1CCCC1 63064180 171103911 /nfs/dbraw/zinc/10/39/11/171103911.db2.gz FNIMAVUHHOFBGR-VIFPVBQESA-N 0 0 153.225 1.699 10 30 ADEERN N#Cc1cccc(-c2cc[nH]c(=O)c2)c1 65337658 171104043 /nfs/dbraw/zinc/10/40/43/171104043.db2.gz KXKZOGFOLFPAED-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1cccc(-c2cc(=O)cc[nH]2)c1 65355615 171104100 /nfs/dbraw/zinc/10/41/00/171104100.db2.gz KQAMMKYVYNNWPJ-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1cccc(-c2ccc[nH]c2=O)c1 65337655 171104211 /nfs/dbraw/zinc/10/42/11/171104211.db2.gz CLNDZGYXILJJDF-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#Cc1cccc(-c2ccc(=O)[nH]c2)c1 65337660 171104296 /nfs/dbraw/zinc/10/42/96/171104296.db2.gz LOZSUHCPSZXNHM-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN N#CCCOc1ccc(CO)cc1 40414871 171104357 /nfs/dbraw/zinc/10/43/57/171104357.db2.gz JWWUIFXKGZMCCE-UHFFFAOYSA-N 0 0 177.203 1.471 10 30 ADEERN N#Cc1cccc(-c2cccc(=O)[nH]2)c1 65337662 171104512 /nfs/dbraw/zinc/10/45/12/171104512.db2.gz DWFOTQQKVAJKGZ-UHFFFAOYSA-N 0 0 196.209 1.914 10 30 ADEERN C=CCCC(=O)c1cc(O)c[nH]1 90698221 171105785 /nfs/dbraw/zinc/10/57/85/171105785.db2.gz FDISMRKYDYEBAB-UHFFFAOYSA-N 0 0 165.192 1.869 10 30 ADEERN N#Cc1ccc(OCC[C@H]2CO2)cc1 90567401 171105877 /nfs/dbraw/zinc/10/58/77/171105877.db2.gz XZGQQCFEIDXEAI-NSHDSACASA-N 0 0 189.214 1.726 10 30 ADEERN N#Cc1ccc(OCC[C@@H]2CO2)cc1 90567399 171105909 /nfs/dbraw/zinc/10/59/09/171105909.db2.gz XZGQQCFEIDXEAI-LLVKDONJSA-N 0 0 189.214 1.726 10 30 ADEERN CC(=O)/C=C/[C@H]1CCOC1 70586425 171106396 /nfs/dbraw/zinc/10/63/96/171106396.db2.gz REAALJBAWUEWMU-SGJFDWMWSA-N 0 0 140.182 1.168 10 30 ADEERN CC(=O)/C=C/[C@@H]1CCOC1 70586424 171106459 /nfs/dbraw/zinc/10/64/59/171106459.db2.gz REAALJBAWUEWMU-UFUPEUMYSA-N 0 0 140.182 1.168 10 30 ADEERN CC#CCCCC(C)=O 70738707 171106855 /nfs/dbraw/zinc/10/68/55/171106855.db2.gz WOUCJINTQCLGSR-UHFFFAOYSA-N 0 0 124.183 1.769 10 30 ADEERN SCCc1cc[nH]c1 71495208 171107453 /nfs/dbraw/zinc/10/74/53/171107453.db2.gz REQGBRWRESOUOS-UHFFFAOYSA-N 0 0 127.212 1.487 10 30 ADEERN Cc1ccccc1[C@H](N)CC#N 71495632 171107809 /nfs/dbraw/zinc/10/78/09/171107809.db2.gz JBROKDCFTDZWMI-SNVBAGLBSA-N 0 0 160.220 1.909 10 30 ADEERN Cc1ccccc1[C@@H](N)CC#N 71495633 171107941 /nfs/dbraw/zinc/10/79/41/171107941.db2.gz JBROKDCFTDZWMI-JTQLQIEISA-N 0 0 160.220 1.909 10 30 ADEERN COc1ccccc1[C@@H](N)CC#N 71497026 171107978 /nfs/dbraw/zinc/10/79/78/171107978.db2.gz KZSKYJHWQCFNIM-VIFPVBQESA-N 0 0 176.219 1.609 10 30 ADEERN CC(C)/N=C1\OC(=O)[C@H](C)N1C(C)C 72230922 171110025 /nfs/dbraw/zinc/11/00/25/171110025.db2.gz JYUPRCDUQRCCHR-IZXMIOPHSA-N 0 0 198.266 1.407 10 30 ADEERN CC(C)/N=C1\OC(=O)[C@@H](C)N1C(C)C 72230921 171110225 /nfs/dbraw/zinc/11/02/25/171110225.db2.gz JYUPRCDUQRCCHR-OZEWEUHLSA-N 0 0 198.266 1.407 10 30 ADEERN N#CC1(C#N)CNC[C@@H]1c1ccccc1 72416646 171110639 /nfs/dbraw/zinc/11/06/39/171110639.db2.gz MLDSJGNNDFSNLH-LLVKDONJSA-N 0 0 197.241 1.407 10 30 ADEERN N#Cc1ccc([C@@H]2CO2)cc1F 72233028 171110925 /nfs/dbraw/zinc/11/09/25/171110925.db2.gz LLDRUGSNQMIIMS-VIFPVBQESA-N 0 0 163.151 1.769 10 30 ADEERN Cc1ccnc(C)c1C#N 72231328 171111043 /nfs/dbraw/zinc/11/10/43/171111043.db2.gz UOSLWIYIKOCIHY-UHFFFAOYSA-N 0 0 132.166 1.570 10 30 ADEERN N#Cc1ccc([C@H]2CO2)cc1F 72233029 171111049 /nfs/dbraw/zinc/11/10/49/171111049.db2.gz LLDRUGSNQMIIMS-SECBINFHSA-N 0 0 163.151 1.769 10 30 ADEERN N#CC1(C#N)CNC[C@H]1c1ccccc1 72416645 171111055 /nfs/dbraw/zinc/11/10/55/171111055.db2.gz MLDSJGNNDFSNLH-NSHDSACASA-N 0 0 197.241 1.407 10 30 ADEERN CNc1ccc(C)cc1C#N 72417451 171111172 /nfs/dbraw/zinc/11/11/72/171111172.db2.gz UVYKXYCKWHOYOC-UHFFFAOYSA-N 0 0 146.193 1.908 10 30 ADEERN C/C=C/C(C)(C)C=O 75518372 171111444 /nfs/dbraw/zinc/11/14/44/171111444.db2.gz OKGULGQFUPKZGN-SNAWJCMRSA-N 0 0 112.172 1.788 10 30 ADEERN N#C[C@@H](CO)Cc1ccc(F)c(F)c1 74468153 171111659 /nfs/dbraw/zinc/11/16/59/171111659.db2.gz IMRUQKHTXCWWBZ-QMMMGPOBSA-N 0 0 197.184 1.639 10 30 ADEERN C=CC(=C)CC=O 75517001 171111685 /nfs/dbraw/zinc/11/16/85/171111685.db2.gz LIRIXHIUTBAAIL-UHFFFAOYSA-N 0 0 96.129 1.318 10 30 ADEERN N#C[C@@H](CO)Cc1cccc(O)c1 74468199 171111732 /nfs/dbraw/zinc/11/17/32/171111732.db2.gz XIVFDBVRDGCSAS-VIFPVBQESA-N 0 0 177.203 1.067 10 30 ADEERN N#C[C@@H](CO)Cc1ccc(O)cc1 74467843 171111920 /nfs/dbraw/zinc/11/19/20/171111920.db2.gz ZFIKQKVREWYUOI-VIFPVBQESA-N 0 0 177.203 1.067 10 30 ADEERN CS/C(=N\C#N)N1CCC(C)CC1 73738479 171112132 /nfs/dbraw/zinc/11/21/32/171112132.db2.gz ZUWJRIZCPGFKJF-LUAWRHEFSA-N 0 0 197.307 1.918 10 30 ADEERN C=C[C@@](C)(C#N)[C@H](C)O 75521577 171112320 /nfs/dbraw/zinc/11/23/20/171112320.db2.gz UFBLHFAMPXEINS-BQBZGAKWSA-N 0 0 125.171 1.083 10 30 ADEERN CC(C)/N=C(/C#N)NC(C)C 75540441 171112358 /nfs/dbraw/zinc/11/23/58/171112358.db2.gz UYXRBGXZQJDFAM-UHFFFAOYSA-N 0 0 153.229 1.315 10 30 ADEERN C/C=C/C(=O)CCC#N 75520700 171112410 /nfs/dbraw/zinc/11/24/10/171112410.db2.gz ZOLAGQRTHCNVKW-DUXPYHPUSA-N 0 0 123.155 1.435 10 30 ADEERN CCO/C=C/CCC=O 75523166 171112414 /nfs/dbraw/zinc/11/24/14/171112414.db2.gz GQOJGHSQEWKWIC-FNORWQNLSA-N 0 0 128.171 1.516 10 30 ADEERN C=C[C@](C)(C#N)[C@H](C)O 75521591 171112419 /nfs/dbraw/zinc/11/24/19/171112419.db2.gz UFBLHFAMPXEINS-NKWVEPMBSA-N 0 0 125.171 1.083 10 30 ADEERN N#CCC/C=C\CCC=O 75525565 171112423 /nfs/dbraw/zinc/11/24/23/171112423.db2.gz LCLZMVCNANTQMR-UPHRSURJSA-N 0 0 137.182 1.825 10 30 ADEERN N#Cc1sccc1C=O 75525507 171112430 /nfs/dbraw/zinc/11/24/30/171112430.db2.gz DTPGLYNMWJKZDZ-UHFFFAOYSA-N 0 0 137.163 1.432 10 30 ADEERN CC/C=C/C(=O)CCC=O 75527714 171112449 /nfs/dbraw/zinc/11/24/49/171112449.db2.gz DEEOIVPSTIOPDM-HWKANZROSA-N 0 0 140.182 1.501 10 30 ADEERN N#CCC1=C[C@@H](O)CCC1 75525617 171112457 /nfs/dbraw/zinc/11/24/57/171112457.db2.gz HEUPNGGZVYOSPX-QMMMGPOBSA-N 0 0 137.182 1.371 10 30 ADEERN N#CCCC(=O)CCC#N 75525163 171112468 /nfs/dbraw/zinc/11/24/68/171112468.db2.gz RFFXUIKJDDUCGI-UHFFFAOYSA-N 0 0 136.154 1.163 10 30 ADEERN N#CCC1CCC(O)CC1 75527059 171112469 /nfs/dbraw/zinc/11/24/69/171112469.db2.gz CGWCOCZJNUTOHI-UHFFFAOYSA-N 0 0 139.198 1.451 10 30 ADEERN CC(C)C(=O)CCC=O 75523001 171112487 /nfs/dbraw/zinc/11/24/87/171112487.db2.gz LESSODBPWQKYEB-UHFFFAOYSA-N 0 0 128.171 1.191 10 30 ADEERN CCC/C=C/[C@H](O)CC#N 75527018 171112498 /nfs/dbraw/zinc/11/24/98/171112498.db2.gz LEHBNZAFCBRGAI-ZJELKQJVSA-N 0 0 139.198 1.617 10 30 ADEERN N#CCC1=C[C@H](O)CCC1 75525628 171112501 /nfs/dbraw/zinc/11/25/01/171112501.db2.gz HEUPNGGZVYOSPX-MRVPVSSYSA-N 0 0 137.182 1.371 10 30 ADEERN CC(C)CC(=O)CCC=O 75528707 171112505 /nfs/dbraw/zinc/11/25/05/171112505.db2.gz HVLFKVUWAXUFSU-UHFFFAOYSA-N 0 0 142.198 1.581 10 30 ADEERN CC[C@@H](C)C(=O)CCC=O 75528756 171112524 /nfs/dbraw/zinc/11/25/24/171112524.db2.gz NNXMWWFIXAQWMV-SSDOTTSWSA-N 0 0 142.198 1.581 10 30 ADEERN N#CCCCCCC=O 75521413 171112540 /nfs/dbraw/zinc/11/25/40/171112540.db2.gz SMNFKQSLBIZTHH-UHFFFAOYSA-N 0 0 125.171 1.659 10 30 ADEERN C/C=C\[C@@H](C)[C@H](O)CC=O 75528787 171112554 /nfs/dbraw/zinc/11/25/54/171112554.db2.gz XKDAFYHEMBYGRW-PYWFFMSPSA-N 0 0 142.198 1.149 10 30 ADEERN CC(=O)C[C@@H]1CCC[C@@H]1C=O 75541396 171112564 /nfs/dbraw/zinc/11/25/64/171112564.db2.gz XPCOBUUOIMCHER-DTWKUNHWSA-N 0 0 154.209 1.581 10 30 ADEERN CCCc1nccnc1C#N 75537938 171112578 /nfs/dbraw/zinc/11/25/78/171112578.db2.gz IYPCIQQFUQTYJH-UHFFFAOYSA-N 0 0 147.181 1.301 10 30 ADEERN C=C[C@](C)(C#N)[C@@H](C)O 75521595 171112624 /nfs/dbraw/zinc/11/26/24/171112624.db2.gz UFBLHFAMPXEINS-RNFRBKRXSA-N 0 0 125.171 1.083 10 30 ADEERN Cc1ccnc(CCC#N)c1 75537789 171112628 /nfs/dbraw/zinc/11/26/28/171112628.db2.gz DSPRXCBKGXZTBV-UHFFFAOYSA-N 0 0 146.193 1.846 10 30 ADEERN N#CCCC1=CC(=O)CCC1 75538449 171112674 /nfs/dbraw/zinc/11/26/74/171112674.db2.gz JONZZFWFPHIYAL-UHFFFAOYSA-N 0 0 149.193 1.970 10 30 ADEERN CC(=O)OC1(C=O)CCCC1 75542523 171112705 /nfs/dbraw/zinc/11/27/05/171112705.db2.gz GCTSNOJMMXUTMH-UHFFFAOYSA-N 0 0 156.181 1.061 10 30 ADEERN C=C[C@@](C)(C#N)[C@@H](C)O 75521581 171112727 /nfs/dbraw/zinc/11/27/27/171112727.db2.gz UFBLHFAMPXEINS-RQJHMYQMSA-N 0 0 125.171 1.083 10 30 ADEERN CCC/C=C/[C@@H](O)CC#N 75527020 171112745 /nfs/dbraw/zinc/11/27/45/171112745.db2.gz LEHBNZAFCBRGAI-WTSVBCDHSA-N 0 0 139.198 1.617 10 30 ADEERN CC(C)(C)C(=O)CCC=O 75528760 171112752 /nfs/dbraw/zinc/11/27/52/171112752.db2.gz CAXYFNXJIXJIGB-UHFFFAOYSA-N 0 0 142.198 1.581 10 30 ADEERN CC(C)=CC(=O)CCC=O 75527668 171112754 /nfs/dbraw/zinc/11/27/54/171112754.db2.gz HOXCORMEOKUFBF-UHFFFAOYSA-N 0 0 140.182 1.501 10 30 ADEERN CC(=O)OCCCCC#N 75528123 171112760 /nfs/dbraw/zinc/11/27/60/171112760.db2.gz HUEPOYQRBGXTSL-UHFFFAOYSA-N 0 0 141.170 1.243 10 30 ADEERN C[C@H]1CC(C)(C)OC(=O)[C@@H]1C#N 75555196 171112940 /nfs/dbraw/zinc/11/29/40/171112940.db2.gz BQUNTYBYEPOFEW-NKWVEPMBSA-N 0 0 167.208 1.488 10 30 ADEERN N#Cc1c(N)ccc2cccnc12 75557611 171112988 /nfs/dbraw/zinc/11/29/88/171112988.db2.gz JHGBKYJVGMBOBW-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN CC(=O)C[C@@H]1CCCC[C@H]1C=O 75556562 171112994 /nfs/dbraw/zinc/11/29/94/171112994.db2.gz LBICORGIIXHETH-UWVGGRQHSA-N 0 0 168.236 1.971 10 30 ADEERN CC(=O)Nc1cc(O)ccc1C#N 75566121 171113002 /nfs/dbraw/zinc/11/30/02/171113002.db2.gz BIMJXLLZTPTIAD-UHFFFAOYSA-N 0 0 176.175 1.222 10 30 ADEERN C[C@@H]1CC(C)(C)OC(=O)[C@H]1C#N 75555210 171113014 /nfs/dbraw/zinc/11/30/14/171113014.db2.gz BQUNTYBYEPOFEW-RQJHMYQMSA-N 0 0 167.208 1.488 10 30 ADEERN CN(C)c1ccc(C#N)c(C#N)c1 75561071 171113034 /nfs/dbraw/zinc/11/30/34/171113034.db2.gz VWKKNGPVGCORLI-UHFFFAOYSA-N 0 0 171.203 1.496 10 30 ADEERN N#Cc1ccc([C@@H](C#N)C=O)cc1 75558661 171113044 /nfs/dbraw/zinc/11/30/44/171113044.db2.gz VXHLHPWJDGMIPI-JTQLQIEISA-N 0 0 170.171 1.364 10 30 ADEERN N#Cc1c(N)cnc2ccccc12 75557613 171113107 /nfs/dbraw/zinc/11/31/07/171113107.db2.gz WVEKGPJNBYWGMT-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN C[C@H]1CC[C@@H](C(C)(C)C=O)C1=O 75556739 171113139 /nfs/dbraw/zinc/11/31/39/171113139.db2.gz MJSGLUZHQFEJLF-JGVFFNPUSA-N 0 0 168.236 1.827 10 30 ADEERN C[C@H]1CC(C)(C)OC(=O)[C@H]1C#N 75555212 171113144 /nfs/dbraw/zinc/11/31/44/171113144.db2.gz BQUNTYBYEPOFEW-BQBZGAKWSA-N 0 0 167.208 1.488 10 30 ADEERN C=C[C@@](C)(O)c1ccccc1O 75546055 171113173 /nfs/dbraw/zinc/11/31/73/171113173.db2.gz SDOYLAIVMWSIJM-SNVBAGLBSA-N 0 0 164.204 1.786 10 30 ADEERN CC1(C)[C@H](C=O)CC[C@@]1(C)C=O 75556657 171113179 /nfs/dbraw/zinc/11/31/79/171113179.db2.gz CWQUVLYWLZQRMT-WPRPVWTQSA-N 0 0 168.236 1.827 10 30 ADEERN Nc1ccc2c(c1)C(=O)C=CC2=O 75563277 171113202 /nfs/dbraw/zinc/11/32/02/171113202.db2.gz BOKNLJFEDOOAAP-UHFFFAOYSA-N 0 0 173.171 1.204 10 30 ADEERN N#Cc1oc2ccsc2c1N 75546034 171113208 /nfs/dbraw/zinc/11/32/08/171113208.db2.gz XZTGYOHQTRYMJB-UHFFFAOYSA-N 0 0 164.189 1.948 10 30 ADEERN N#Cc1ccc2ncccc2c1N 75557617 171113223 /nfs/dbraw/zinc/11/32/23/171113223.db2.gz SICAWEFZRSMZKH-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN CC(=O)C[C@@H]1CCCC[C@@H]1C=O 75556534 171113231 /nfs/dbraw/zinc/11/32/31/171113231.db2.gz LBICORGIIXHETH-VHSXEESVSA-N 0 0 168.236 1.971 10 30 ADEERN CC1(C)[C@H](C=O)CC[C@]1(C)C=O 75556667 171113262 /nfs/dbraw/zinc/11/32/62/171113262.db2.gz CWQUVLYWLZQRMT-WCBMZHEXSA-N 0 0 168.236 1.827 10 30 ADEERN C[C@@H]1CC(C)(C)OC(=O)[C@@H]1C#N 75555194 171113285 /nfs/dbraw/zinc/11/32/85/171113285.db2.gz BQUNTYBYEPOFEW-RNFRBKRXSA-N 0 0 167.208 1.488 10 30 ADEERN N#Cc1ccc([C@H](C#N)C=O)cc1 75558653 171113304 /nfs/dbraw/zinc/11/33/04/171113304.db2.gz VXHLHPWJDGMIPI-SNVBAGLBSA-N 0 0 170.171 1.364 10 30 ADEERN C/C=C/C(=O)c1ccc(O)c(O)c1 75568247 171113542 /nfs/dbraw/zinc/11/35/42/171113542.db2.gz QTZHLKOCFBTHFR-NSCUHMNNSA-N 0 0 178.187 1.857 10 30 ADEERN COc1ccc(O)c(OC)c1C#N 75569022 171113621 /nfs/dbraw/zinc/11/36/21/171113621.db2.gz ZQOGXALGRSZAAE-UHFFFAOYSA-N 0 0 179.175 1.281 10 30 ADEERN N#Cc1c(N)ccc2c1CCCC2=O 75577142 171113640 /nfs/dbraw/zinc/11/36/40/171113640.db2.gz PYERFZVZRZWSKE-UHFFFAOYSA-N 0 0 186.214 1.659 10 30 ADEERN N#Cc1ccc([C@@H]2COC(=O)N2)cc1 75578309 171113668 /nfs/dbraw/zinc/11/36/68/171113668.db2.gz NWWNLODATCJYJT-VIFPVBQESA-N 0 0 188.186 1.339 10 30 ADEERN N#Cc1ccc2nc(C#N)ccc2c1 75569135 171113827 /nfs/dbraw/zinc/11/38/27/171113827.db2.gz MQHFYANCZJBZFH-UHFFFAOYSA-N 0 0 179.182 1.978 10 30 ADEERN CC(=O)C[C@@H]1CCN(C)[C@H](C#N)C1 75570261 171113842 /nfs/dbraw/zinc/11/38/42/171113842.db2.gz YXTAMRZTBLUMAL-UWVGGRQHSA-N 0 0 180.251 1.199 10 30 ADEERN N#CCCNc1nc2ncccc2o1 75578397 171113893 /nfs/dbraw/zinc/11/38/93/171113893.db2.gz ZRLYHXAGBYCQCT-UHFFFAOYSA-N 0 0 188.190 1.548 10 30 ADEERN CC(C)=CC(=O)c1csc(N)n1 75576029 171113920 /nfs/dbraw/zinc/11/39/20/171113920.db2.gz ZAMADENGJVYVAL-UHFFFAOYSA-N 0 0 182.248 1.874 10 30 ADEERN CC(=O)OC1(C=O)CCC(C)CC1 75576563 171113947 /nfs/dbraw/zinc/11/39/47/171113947.db2.gz FLJBMWNVVXJZQS-UHFFFAOYSA-N 0 0 184.235 1.697 10 30 ADEERN N#CCCC(=O)c1ccc(O)cc1O 75580029 171114491 /nfs/dbraw/zinc/11/44/91/171114491.db2.gz DSUZIRNSOTYBRE-UHFFFAOYSA-N 0 0 191.186 1.584 10 30 ADEERN N#Cc1nc2n(c1C#N)[C@H]1C=C[C@@H](C2)C1 75599120 171114538 /nfs/dbraw/zinc/11/45/38/171114538.db2.gz FNYPZVPTWQZWQI-SFYZADRCSA-N 0 0 196.213 1.300 10 30 ADEERN N#Cc1c(N)c2ccsc2[nH]c1=O 75580105 171114695 /nfs/dbraw/zinc/11/46/95/171114695.db2.gz CFTOMHCRWKBEEN-UHFFFAOYSA-N 0 0 191.215 1.043 10 30 ADEERN N#Cc1nc2ccncc2s1 75847095 171114928 /nfs/dbraw/zinc/11/49/28/171114928.db2.gz NJKGLLKBNBELPH-UHFFFAOYSA-N 0 0 161.189 1.563 10 30 ADEERN N#Cc1nccn1-c1cccc(N)c1 75847178 171114970 /nfs/dbraw/zinc/11/49/70/171114970.db2.gz XYFCNVZGZVABNP-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1cccc(-n2ccnc2)c1F 75847075 171114972 /nfs/dbraw/zinc/11/49/72/171114972.db2.gz AJIJPXQHZOZCHX-UHFFFAOYSA-N 0 0 187.177 1.883 10 30 ADEERN N#Cc1nc2cnccc2s1 75847096 171114981 /nfs/dbraw/zinc/11/49/81/171114981.db2.gz YQKJDWUBDFFEMI-UHFFFAOYSA-N 0 0 161.189 1.563 10 30 ADEERN N#Cc1nccn1-c1ccc(N)cc1 75847131 171115037 /nfs/dbraw/zinc/11/50/37/171115037.db2.gz DNRNUKMTFXVZKC-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN N#Cc1ncc(-c2cccnc2)o1 75847271 171115057 /nfs/dbraw/zinc/11/50/57/171115057.db2.gz YEPYUKFIEFXLBK-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1nc2cc(N)ccc2o1 75847278 171115059 /nfs/dbraw/zinc/11/50/59/171115059.db2.gz YJQBUVIGKFJGKH-UHFFFAOYSA-N 0 0 159.148 1.282 10 30 ADEERN N#Cc1nc2ncccc2o1 75847085 171115124 /nfs/dbraw/zinc/11/51/24/171115124.db2.gz LWTMSIRKGSEQQX-UHFFFAOYSA-N 0 0 145.121 1.094 10 30 ADEERN N#Cc1nccn1C1CC1 75847083 171115125 /nfs/dbraw/zinc/11/51/25/171115125.db2.gz PRMZPAOPBWNWAD-UHFFFAOYSA-N 0 0 133.154 1.090 10 30 ADEERN N#Cc1nc2c(s1)COCC2 75847093 171115163 /nfs/dbraw/zinc/11/51/63/171115163.db2.gz UKGNEWQHRAPESN-UHFFFAOYSA-N 0 0 166.205 1.087 10 30 ADEERN N#Cc1nc2c(s1)CSCC2 75847092 171115170 /nfs/dbraw/zinc/11/51/70/171115170.db2.gz VVSDLDTUXKUGDX-UHFFFAOYSA-N 0 0 182.273 1.804 10 30 ADEERN N#Cc1ccc2nc(C=O)sc2c1 75844192 171115178 /nfs/dbraw/zinc/11/51/78/171115178.db2.gz MEAMSHCKJYUVLF-UHFFFAOYSA-N 0 0 188.211 1.980 10 30 ADEERN N#Cc1nc2ccc(N)cc2o1 75847275 171115180 /nfs/dbraw/zinc/11/51/80/171115180.db2.gz FACCCBARPZRUSS-UHFFFAOYSA-N 0 0 159.148 1.282 10 30 ADEERN N#Cc1cccc(-n2cccn2)c1F 75847071 171115225 /nfs/dbraw/zinc/11/52/25/171115225.db2.gz KFTZFDMAJXUZBN-UHFFFAOYSA-N 0 0 187.177 1.883 10 30 ADEERN N#Cc1nc2c(s1)CCCC2 75847086 171115229 /nfs/dbraw/zinc/11/52/29/171115229.db2.gz ZSLFVQHVSBOVHI-UHFFFAOYSA-N 0 0 164.233 1.894 10 30 ADEERN N#Cc1ncc(-c2ccccn2)o1 75847270 171115264 /nfs/dbraw/zinc/11/52/64/171115264.db2.gz SAFFICJDDULXCE-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1ncc(-c2ccncc2)o1 75847272 171115321 /nfs/dbraw/zinc/11/53/21/171115321.db2.gz BUQWARUFLILTRF-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#Cc1ccc(OC[C@@H]2CO2)c(F)c1 75880969 171115572 /nfs/dbraw/zinc/11/55/72/171115572.db2.gz GWSHAGHIUJYOQW-QMMMGPOBSA-N 0 0 193.177 1.475 10 30 ADEERN N#Cc1ccc(OC[C@@H]2CO2)cc1F 75880963 171115654 /nfs/dbraw/zinc/11/56/54/171115654.db2.gz NCBNXYHHYYWPHR-SECBINFHSA-N 0 0 193.177 1.475 10 30 ADEERN Cn1nccc1C1=CC(=O)CCC1 75865081 171115796 /nfs/dbraw/zinc/11/57/96/171115796.db2.gz DSHYEKYCCHMRNW-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN N#Cc1c(F)ccc(Cl)c1N 75926370 171115833 /nfs/dbraw/zinc/11/58/33/171115833.db2.gz JMLLGMVTOGELLM-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#Cc1ccc(OC[C@H]2CO2)cc1F 75880965 171115849 /nfs/dbraw/zinc/11/58/49/171115849.db2.gz NCBNXYHHYYWPHR-VIFPVBQESA-N 0 0 193.177 1.475 10 30 ADEERN N#Cc1c(N)cc(F)c(F)c1F 75926377 171115927 /nfs/dbraw/zinc/11/59/27/171115927.db2.gz PIZBULLAPRMNDN-UHFFFAOYSA-N 0 0 172.109 1.558 10 30 ADEERN N#Cc1c(F)ccc(N)c1Cl 75926364 171115990 /nfs/dbraw/zinc/11/59/90/171115990.db2.gz XTIQIIZPGYEBTA-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#Cc1ccc(OC[C@H]2CO2)c(F)c1 75880970 171116008 /nfs/dbraw/zinc/11/60/08/171116008.db2.gz GWSHAGHIUJYOQW-MRVPVSSYSA-N 0 0 193.177 1.475 10 30 ADEERN N#Cc1c(F)ccc(F)c1C=O 75926982 171116077 /nfs/dbraw/zinc/11/60/77/171116077.db2.gz MFKVXHCZIQDYKQ-UHFFFAOYSA-N 0 0 167.114 1.649 10 30 ADEERN N#CCNc1ccnn1-c1ccccc1 148628887 344057020 /nfs/dbraw/zinc/05/70/20/344057020.db2.gz GVMPBJZMCOAGOR-UHFFFAOYSA-N 0 0 198.229 1.808 10 30 ADEERN CC(=O)C[C@@H](C)CC#N 76571162 171116258 /nfs/dbraw/zinc/11/62/58/171116258.db2.gz MBSRIOPHOGVAOB-LURJTMIESA-N 0 0 125.171 1.515 10 30 ADEERN N#CC1(c2cc(N)ccc2F)CC1 75934318 171116364 /nfs/dbraw/zinc/11/63/64/171116364.db2.gz VQABREWRGCDTTK-UHFFFAOYSA-N 0 0 176.194 1.963 10 30 ADEERN N#CC1(c2ccc(N)cc2F)CC1 75934320 171116548 /nfs/dbraw/zinc/11/65/48/171116548.db2.gz LWRINTAWFVVGAQ-UHFFFAOYSA-N 0 0 176.194 1.963 10 30 ADEERN N#Cc1nc2c(n1C1CC1)CCCC2 76122215 171116581 /nfs/dbraw/zinc/11/65/81/171116581.db2.gz KZZVERWQYWAILG-UHFFFAOYSA-N 0 0 187.246 1.968 10 30 ADEERN N#Cc1nc2cccnc2n1C1CC1 76083319 171116609 /nfs/dbraw/zinc/11/66/09/171116609.db2.gz QLBUACNATYHGMT-UHFFFAOYSA-N 0 0 184.202 1.638 10 30 ADEERN CC(=O)C[C@H](C)CC#N 76571169 171116626 /nfs/dbraw/zinc/11/66/26/171116626.db2.gz MBSRIOPHOGVAOB-ZCFIWIBFSA-N 0 0 125.171 1.515 10 30 ADEERN O=C1C=C(Nc2ccccc2)OC1 76600660 171118153 /nfs/dbraw/zinc/11/81/53/171118153.db2.gz CIKGJHANSITPTA-UHFFFAOYSA-N 0 0 175.187 1.539 10 30 ADEERN N#Cc1nc(C2CCOCC2)oc1N 77277569 171120292 /nfs/dbraw/zinc/12/02/92/171120292.db2.gz DKGPDBVKTNXCQD-UHFFFAOYSA-N 0 0 193.206 1.022 10 30 ADEERN N#Cc1nc(-c2ccncc2)oc1N 77272662 171120484 /nfs/dbraw/zinc/12/04/84/171120484.db2.gz JUUWTUHHVRADEU-UHFFFAOYSA-N 0 0 186.174 1.190 10 30 ADEERN N#Cc1nc(C2CCCC2)oc1N 77266590 171120550 /nfs/dbraw/zinc/12/05/50/171120550.db2.gz CSQYVGCDXCXXQF-UHFFFAOYSA-N 0 0 177.207 1.786 10 30 ADEERN N#Cc1sc(N)nc1-c1ccc[nH]1 77275097 171120602 /nfs/dbraw/zinc/12/06/02/171120602.db2.gz UVZOMYBADYXJRZ-UHFFFAOYSA-N 0 0 190.231 1.592 10 30 ADEERN N#Cc1ccccc1N1CCC(=O)C1 77272715 171120619 /nfs/dbraw/zinc/12/06/19/171120619.db2.gz RZWCBPLJUJUYHB-UHFFFAOYSA-N 0 0 186.214 1.337 10 30 ADEERN C=C[C@@]1(O)C(=O)Nc2ccccc21 44713112 171120914 /nfs/dbraw/zinc/12/09/14/171120914.db2.gz NOPRVRIEUCRCQU-JTQLQIEISA-N 0 0 175.187 1.012 10 30 ADEERN CC/C=C/[C@@H]1CO1 80013629 171121082 /nfs/dbraw/zinc/12/10/82/171121082.db2.gz IZTBBIXVWBWSMW-FCJGRKLLSA-N 0 0 98.145 1.351 10 30 ADEERN C#C[C@@H](O)c1cccc(OC)c1 79316370 171121101 /nfs/dbraw/zinc/12/11/01/171121101.db2.gz RNULYPCVVHDEFF-SNVBAGLBSA-N 0 0 162.188 1.362 10 30 ADEERN CN(C)c1ccc(C#N)c(O)c1 79019712 171121140 /nfs/dbraw/zinc/12/11/40/171121140.db2.gz VYZHAXBEOKESJF-UHFFFAOYSA-N 0 0 162.192 1.330 10 30 ADEERN C=CC(=O)Cc1ccco1 44135173 171121376 /nfs/dbraw/zinc/12/13/76/171121376.db2.gz LVNQQSHCPFQTBO-UHFFFAOYSA-N 0 0 136.150 1.577 10 30 ADEERN N#CC(C#N)c1nc2ccccc2[nH]1 44201398 171121423 /nfs/dbraw/zinc/12/14/23/171121423.db2.gz LCAZZJLERGPQGB-UHFFFAOYSA-N 0 0 182.186 1.694 10 30 ADEERN N#Cc1c(N)cnc2c1CCC2 82405527 171122386 /nfs/dbraw/zinc/12/23/86/171122386.db2.gz DQKVGNYAUMFCRU-UHFFFAOYSA-N 0 0 159.192 1.024 10 30 ADEERN N#Cc1ccc2c(c1)COCC2 82405535 171122469 /nfs/dbraw/zinc/12/24/69/171122469.db2.gz UVRSQBGJUOMOAW-UHFFFAOYSA-N 0 0 159.188 1.631 10 30 ADEERN N#Cc1n[nH]c2cc(C=O)ccc12 82400675 171122567 /nfs/dbraw/zinc/12/25/67/171122567.db2.gz HBZNMYOVNNQIJZ-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 ADEERN N#Cc1ccc2cnoc2c1 83267897 171128237 /nfs/dbraw/zinc/12/82/37/171128237.db2.gz GXUMCFYHQBGBCV-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN N#Cc1ccc2oncc2c1 83267898 171128537 /nfs/dbraw/zinc/12/85/37/171128537.db2.gz VRHUIZYTEZZZCU-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN N#Cc1ccccc1C(N)=S 83339752 171130547 /nfs/dbraw/zinc/13/05/47/171130547.db2.gz XCDYCABSOGKWQU-UHFFFAOYSA-N 0 0 162.217 1.192 10 30 ADEERN C=CC(=O)COc1ccccc1 83944070 171131118 /nfs/dbraw/zinc/13/11/18/171131118.db2.gz YSBCNSPSLYEHMZ-UHFFFAOYSA-N 0 0 162.188 1.821 10 30 ADEERN O=C(/C=C/c1ccccc1Cl)NO 84759188 171131670 /nfs/dbraw/zinc/13/16/70/171131670.db2.gz HMGPSDPNANTYKH-AATRIKPKSA-N 0 0 197.621 1.859 10 30 ADEERN SCCC1CCOCC1 84303626 171131806 /nfs/dbraw/zinc/13/18/06/171131806.db2.gz SXUCKELZDSOCIM-UHFFFAOYSA-N 0 0 146.255 1.733 10 30 ADEERN CC(=O)C=C(C)NC1CC1 85476805 171132109 /nfs/dbraw/zinc/13/21/09/171132109.db2.gz FWHKZAVVFCBKTQ-AATRIKPKSA-N 0 0 139.198 1.231 10 30 ADEERN O=C1C=C(CCO)CCC1 86862984 171132466 /nfs/dbraw/zinc/13/24/66/171132466.db2.gz WBWFRNUVWHBKSC-UHFFFAOYSA-N 0 0 140.182 1.048 10 30 ADEERN N#Cc1n[nH]c2cc(N)ccc12 89195941 171132782 /nfs/dbraw/zinc/13/27/82/171132782.db2.gz ZVLDCQRHVMPSNI-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN N#Cc1[nH]nc2c(N)cccc12 89196046 171132818 /nfs/dbraw/zinc/13/28/18/171132818.db2.gz UXADUYDPPUBOJG-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN COc1ccc2[nH]nc(CC#N)c2c1 89195917 171133173 /nfs/dbraw/zinc/13/31/73/171133173.db2.gz QSZFUGYNYVFCMZ-UHFFFAOYSA-N 0 0 187.202 1.638 10 30 ADEERN COc1ccc2n[nH]cc2c1C#N 89196441 171133199 /nfs/dbraw/zinc/13/31/99/171133199.db2.gz MGGUCWAHVSVOHM-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 in-vitro ADEERN N#Cc1n[nH]c2cccc(N)c12 89195793 171133231 /nfs/dbraw/zinc/13/32/31/171133231.db2.gz RYPYYYVUVNXZPH-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN COc1ccc2c(CC#N)n[nH]c2c1 89195946 171133375 /nfs/dbraw/zinc/13/33/75/171133375.db2.gz XGSLCLAHUGNDEN-UHFFFAOYSA-N 0 0 187.202 1.638 10 30 ADEERN [N-]=[N+]=NC1=NC=NC2=CC=NC21 89223723 171133721 /nfs/dbraw/zinc/13/37/21/171133721.db2.gz HGRFDDPGZHFYAY-UHFFFAOYSA-N 0 0 160.140 1.900 10 30 ADEERN N#Cc1ccc2sc(N)nc2n1 89229434 171133724 /nfs/dbraw/zinc/13/37/24/171133724.db2.gz QGCIHDGDILEZEG-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN Cc1ccc(C#N)c2nccn12 89202399 171133734 /nfs/dbraw/zinc/13/37/34/171133734.db2.gz MFHKAZVCYMKRCW-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN COc1ccc2c(C#N)n[nH]c2c1N 89200862 171133876 /nfs/dbraw/zinc/13/38/76/171133876.db2.gz IXRMYWJGZOYDAU-UHFFFAOYSA-N 0 0 188.190 1.025 10 30 ADEERN N#Cc1ccc2n[nH]cc2c1C#N 89196462 171133884 /nfs/dbraw/zinc/13/38/84/171133884.db2.gz NKISRWGIXHHXDB-UHFFFAOYSA-N 0 0 168.159 1.306 10 30 ADEERN N#Cc1ccc2ncsc2n1 89229850 171134033 /nfs/dbraw/zinc/13/40/33/171134033.db2.gz WKMBZPPGWKZQPX-UHFFFAOYSA-N 0 0 161.189 1.563 10 30 ADEERN [N-]=[N+]=Nc1nccc2c[nH]nc12 89223155 171134083 /nfs/dbraw/zinc/13/40/83/171134083.db2.gz LNWZVNMVNHJWPW-UHFFFAOYSA-N 0 0 160.140 1.900 10 30 ADEERN N#Cc1nccc2sc(N)nc12 89229187 171134088 /nfs/dbraw/zinc/13/40/88/171134088.db2.gz BNGYGJBUQSNBCX-UHFFFAOYSA-N 0 0 176.204 1.145 10 30 ADEERN C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@@H](O)C1 34567230 171134931 /nfs/dbraw/zinc/13/49/31/171134931.db2.gz BEOPLWLAXDGUEP-CIUDSAMLSA-N 0 0 168.236 1.539 10 30 ADEERN CN1CCc2cc(C#N)ccc21 50286016 171134946 /nfs/dbraw/zinc/13/49/46/171134946.db2.gz PDELHKUNNNEBDR-UHFFFAOYSA-N 0 0 158.204 1.551 10 30 ADEERN C=C[C@@H]1OC(C)(C)O[C@H]1C=C 139323631 171134948 /nfs/dbraw/zinc/13/49/48/171134948.db2.gz OLWFHQUMBKPUNL-YUMQZZPRSA-N 0 0 154.209 1.879 10 30 ADEERN Cc1ccc2[nH]c(N)c(C#N)c2c1 141642489 171135076 /nfs/dbraw/zinc/13/50/76/171135076.db2.gz IQALNZONLWRDOO-UHFFFAOYSA-N 0 0 171.203 1.930 10 30 ADEERN CC#Cc1cccc(O)c1 34497630 171135479 /nfs/dbraw/zinc/13/54/79/171135479.db2.gz GNJQQUZKWGDHCB-UHFFFAOYSA-N 0 0 132.162 1.764 10 30 ADEERN C=C[C@@H]1OC(C)(C)O[C@@H]1C=C 139323522 171135487 /nfs/dbraw/zinc/13/54/87/171135487.db2.gz OLWFHQUMBKPUNL-OCAPTIKFSA-N 0 0 154.209 1.879 10 30 ADEERN CN(C)C#CC(F)(F)F 34561777 171135603 /nfs/dbraw/zinc/13/56/03/171135603.db2.gz ZVKYPRFVHCRXDH-UHFFFAOYSA-N 0 0 137.104 1.071 10 30 ADEERN Cc1ccccc1C#CCCO 35050680 171135605 /nfs/dbraw/zinc/13/56/05/171135605.db2.gz XNJGHWYOLLBVTF-UHFFFAOYSA-N 0 0 160.216 1.729 10 30 ADEERN CCOC(=N)CC1(C#N)CCOCC1 95080492 171136071 /nfs/dbraw/zinc/13/60/71/171136071.db2.gz JVSJYQYYBCNYCJ-UHFFFAOYSA-N 0 0 196.250 1.711 10 30 ADEERN CC(C)(C)SN=C1COC1 95627291 171136471 /nfs/dbraw/zinc/13/64/71/171136471.db2.gz ODEQXRSTHAWPJD-UHFFFAOYSA-N 0 0 159.254 1.904 10 30 ADEERN CNc1ccc(C#N)cc1O 95722316 171137173 /nfs/dbraw/zinc/13/71/73/171137173.db2.gz GCBIJJIYQFQXGW-UHFFFAOYSA-N 0 0 148.165 1.306 10 30 ADEERN N#Cc1ccc(OC2CC2)cn1 95722671 171137238 /nfs/dbraw/zinc/13/72/38/171137238.db2.gz OZGCODBOPGFIFL-UHFFFAOYSA-N 0 0 160.176 1.494 10 30 ADEERN N#Cc1ccc(OC2CC2)cc1C=O 95722524 171137311 /nfs/dbraw/zinc/13/73/11/171137311.db2.gz NTFCHDCJJFBWFB-UHFFFAOYSA-N 0 0 187.198 1.912 10 30 ADEERN CN(C)c1ccc(C#N)cc1O 95720846 171137620 /nfs/dbraw/zinc/13/76/20/171137620.db2.gz MVDTYNCKKFZBIW-UHFFFAOYSA-N 0 0 162.192 1.330 10 30 ADEERN N#Cc1ncc(C=O)cc1OC1CC1 95726366 171137818 /nfs/dbraw/zinc/13/78/18/171137818.db2.gz KGXSJYZNNXDJDL-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1nccc(F)c1OC1CC1 95736568 171137835 /nfs/dbraw/zinc/13/78/35/171137835.db2.gz HBHTZJAVVZSVKP-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN CNc1ccc(O)c(C#N)c1 95724992 171137846 /nfs/dbraw/zinc/13/78/46/171137846.db2.gz UDHCVMODKKULBR-UHFFFAOYSA-N 0 0 148.165 1.306 10 30 ADEERN N#Cc1nccc(OC2CC2)c1C#N 95736581 171137853 /nfs/dbraw/zinc/13/78/53/171137853.db2.gz VCFHMJIBKNDBHJ-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1nccc(OC2CC2)c1F 95736592 171137896 /nfs/dbraw/zinc/13/78/96/171137896.db2.gz NTHTXTVGFYFBBT-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1ncc(OC2CC2)cc1N 95736541 171137901 /nfs/dbraw/zinc/13/79/01/171137901.db2.gz FWYAGQVVXQLHPL-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1ncc(OC2CC2)cc1C=O 95727925 171137945 /nfs/dbraw/zinc/13/79/45/171137945.db2.gz RJYAWXFNRTXJIZ-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1ncc(OC2CC2)cc1F 95736537 171137951 /nfs/dbraw/zinc/13/79/51/171137951.db2.gz XZMYFLBJTCMMOE-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#C[C@@H]1C=C(OC2CC2)C=N[C@H]1F 95734878 171138001 /nfs/dbraw/zinc/13/80/01/171138001.db2.gz DBGNLNAPWOLQBU-IMTBSYHQSA-N 0 0 180.182 1.569 10 30 ADEERN N#Cc1ccc(OC2CC2)c(C#N)c1 95736041 171138010 /nfs/dbraw/zinc/13/80/10/171138010.db2.gz MDJYSSAAROYALG-UHFFFAOYSA-N 0 0 184.198 1.971 10 30 ADEERN N#Cc1nccc(OC2CC2)c1N 95736595 171138027 /nfs/dbraw/zinc/13/80/27/171138027.db2.gz WTDDJFTVMWHBKQ-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#C[C@@H]1C=C(OC2CC2)C=N[C@@H]1F 95734882 171138038 /nfs/dbraw/zinc/13/80/38/171138038.db2.gz DBGNLNAPWOLQBU-RCOVLWMOSA-N 0 0 180.182 1.569 10 30 ADEERN Cc1ccnc(C#N)c1OC1CC1 95736566 171138060 /nfs/dbraw/zinc/13/80/60/171138060.db2.gz LDEMMXOQFBWYPH-UHFFFAOYSA-N 0 0 174.203 1.803 10 30 ADEERN N#Cc1nccc(N)c1OC1CC1 95736573 171138078 /nfs/dbraw/zinc/13/80/78/171138078.db2.gz GALPSMCLSNLKBB-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1ccc(OC2CC2)c(F)n1 95736071 171138095 /nfs/dbraw/zinc/13/80/95/171138095.db2.gz BHHCQTMEXPVYJH-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1ncc(F)cc1OC1CC1 95736466 171138124 /nfs/dbraw/zinc/13/81/24/171138124.db2.gz LVRIOTGSNXTQLE-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN CNc1ccc(O)cc1C#N 95725174 171138129 /nfs/dbraw/zinc/13/81/29/171138129.db2.gz OMQJGIMLVPRGOB-UHFFFAOYSA-N 0 0 148.165 1.306 10 30 ADEERN N#Cc1ccc(OC2CC2)c(N)n1 95736088 171138155 /nfs/dbraw/zinc/13/81/55/171138155.db2.gz MNGQZYJATOTAMZ-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1nccc(C=O)c1OC1CC1 95727724 171138158 /nfs/dbraw/zinc/13/81/58/171138158.db2.gz HSXTZYLWVVEDQO-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1c(F)cncc1OC1CC1 95734874 171138175 /nfs/dbraw/zinc/13/81/75/171138175.db2.gz GKBBICSCKIJLSG-UHFFFAOYSA-N 0 0 178.166 1.634 10 30 ADEERN N#Cc1ccc(OC2CC2)cc1C#N 95736119 171138183 /nfs/dbraw/zinc/13/81/83/171138183.db2.gz DBTFBRQCKHGNPR-UHFFFAOYSA-N 0 0 184.198 1.971 10 30 ADEERN N#Cc1c(N)cccc1OC1CC1 95734907 171138185 /nfs/dbraw/zinc/13/81/85/171138185.db2.gz QPGHIQKISNENBV-UHFFFAOYSA-N 0 0 174.203 1.682 10 30 ADEERN N#Cc1ccc(OC2CC2)c(C#N)n1 95736043 171138207 /nfs/dbraw/zinc/13/82/07/171138207.db2.gz HTCUURNXXPBHQV-UHFFFAOYSA-N 0 0 185.186 1.366 10 30 ADEERN N#Cc1c(N)cncc1OC1CC1 95734909 171138208 /nfs/dbraw/zinc/13/82/08/171138208.db2.gz WXSXCFZGRRKQIK-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1ncc(N)cc1OC1CC1 95736478 171138209 /nfs/dbraw/zinc/13/82/09/171138209.db2.gz RMGQSSDIVRTFJP-UHFFFAOYSA-N 0 0 175.191 1.077 10 30 ADEERN N#Cc1ccc2c(c1)OCC(=O)C2 95756557 171138341 /nfs/dbraw/zinc/13/83/41/171138341.db2.gz JOOUSNSPRMCMBI-UHFFFAOYSA-N 0 0 173.171 1.062 10 30 ADEERN N#Cc1cccc(-c2noc(C=O)n2)c1 95756728 171138403 /nfs/dbraw/zinc/13/84/03/171138403.db2.gz OTVZLHHHSHCKRS-UHFFFAOYSA-N 0 0 199.169 1.421 10 30 ADEERN CCCc1ncccc1C#N 95748854 171138491 /nfs/dbraw/zinc/13/84/91/171138491.db2.gz YDYLBUQILWCDDF-UHFFFAOYSA-N 0 0 146.193 1.906 10 30 ADEERN N#Cc1cccc(-c2nc(C=O)n[nH]2)c1 95756777 171138497 /nfs/dbraw/zinc/13/84/97/171138497.db2.gz FLLCSBPEQKWJQS-UHFFFAOYSA-N 0 0 198.185 1.156 10 30 ADEERN N#Cc1ccc(OC2CC2)c(C=O)c1 95738286 171138574 /nfs/dbraw/zinc/13/85/74/171138574.db2.gz KIYKZLYWYXCBLD-UHFFFAOYSA-N 0 0 187.198 1.912 10 30 ADEERN N#Cc1cccc(-c2nnc(C=O)o2)c1 95756829 171138607 /nfs/dbraw/zinc/13/86/07/171138607.db2.gz UVWJUWOOJLGUEK-UHFFFAOYSA-N 0 0 199.169 1.421 10 30 ADEERN N#Cc1nccc(OC2CC2)c1C=O 95738233 171138650 /nfs/dbraw/zinc/13/86/50/171138650.db2.gz KDEIBJGZDHXLKW-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1ccc(OC2CC2)c(C=O)n1 95741669 171138669 /nfs/dbraw/zinc/13/86/69/171138669.db2.gz WCJMKSYHEUKBBP-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1nc(C=O)ccc1OC1CC1 95741426 171138707 /nfs/dbraw/zinc/13/87/07/171138707.db2.gz ZCTVSYGHFSGUOR-UHFFFAOYSA-N 0 0 188.186 1.307 10 30 ADEERN N#Cc1ccc2nc(C=O)oc2c1 95756865 171138724 /nfs/dbraw/zinc/13/87/24/171138724.db2.gz KLTCXVIGKCAFOC-UHFFFAOYSA-N 0 0 172.143 1.512 10 30 ADEERN N#Cc1ccc2nc(CN)oc2c1 95756868 171138747 /nfs/dbraw/zinc/13/87/47/171138747.db2.gz ZCGANZFLWLMJDO-UHFFFAOYSA-N 0 0 173.175 1.158 10 30 ADEERN CC(=O)Nc1cc(C#N)cc(C=O)c1 95764435 171138895 /nfs/dbraw/zinc/13/88/95/171138895.db2.gz XSEUZCLSDJBUMN-UHFFFAOYSA-N 0 0 188.186 1.329 10 30 ADEERN N#Cc1ccc2c(c1)NC(=O)C2(F)F 95774142 171138952 /nfs/dbraw/zinc/13/89/52/171138952.db2.gz JFDKDMNBCHCWQG-UHFFFAOYSA-N 0 0 194.140 1.602 10 30 ADEERN CN1CCc2cc(C#N)oc2C1 95775479 171139796 /nfs/dbraw/zinc/13/97/96/171139796.db2.gz FLXOAHOYOQKANZ-UHFFFAOYSA-N 0 0 162.192 1.139 10 30 ADEERN N#Cc1ncc(F)c(Cl)c1N 95774472 171139861 /nfs/dbraw/zinc/13/98/61/171139861.db2.gz QGFYZWBAPGBKQU-UHFFFAOYSA-N 0 0 171.562 1.328 10 30 ADEERN CC(=O)C=CNc1ccccn1 95932433 171140349 /nfs/dbraw/zinc/14/03/49/171140349.db2.gz ALMNYEXEOYKRKX-FNORWQNLSA-N 0 0 162.192 1.596 10 30 ADEERN N#Cc1c(N)nn2c1[nH]c1ccccc12 95923066 171140441 /nfs/dbraw/zinc/14/04/41/171140441.db2.gz FHTXRFARCUQOOC-UHFFFAOYSA-N 0 0 197.201 1.269 10 30 ADEERN N#Cc1nc2ccccc2n1C#N 95923083 171140478 /nfs/dbraw/zinc/14/04/78/171140478.db2.gz KZXRUGYLXYSTSA-UHFFFAOYSA-N 0 0 168.159 1.237 10 30 ADEERN Cc1ccccc1C1=CC(=O)C(=O)O1 95933053 171140662 /nfs/dbraw/zinc/14/06/62/171140662.db2.gz AIECDIZGHYHSTF-UHFFFAOYSA-N 0 0 188.182 1.462 10 30 ADEERN N#Cc1ccc2[nH]c(C=O)nc2c1 95931253 171140706 /nfs/dbraw/zinc/14/07/06/171140706.db2.gz RVEQCSIDKNJQLM-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 ADEERN Cc1ccc(C#N)c(N)c1O 95922477 171140713 /nfs/dbraw/zinc/14/07/13/171140713.db2.gz BHBCIBAIKKMCGV-UHFFFAOYSA-N 0 0 148.165 1.155 10 30 ADEERN O=C1C=C(c2ccccc2F)OC1=O 95933052 171140743 /nfs/dbraw/zinc/14/07/43/171140743.db2.gz GQURDSGEXPOODU-UHFFFAOYSA-N 0 0 192.145 1.293 10 30 ADEERN CCOC(=O)Cc1ccc(C#N)nc1 95933225 171140755 /nfs/dbraw/zinc/14/07/55/171140755.db2.gz DGZHTBYWQDLSBV-UHFFFAOYSA-N 0 0 190.202 1.059 10 30 ADEERN Cc1ccnc(C#N)c1Cl 95935327 171140773 /nfs/dbraw/zinc/14/07/73/171140773.db2.gz LDDVFDZNDKFUSB-UHFFFAOYSA-N 0 0 152.584 1.915 10 30 ADEERN N#C[C@@H]1C(=O)C[C@H]2CCCC[C@H]21 96028978 171141221 /nfs/dbraw/zinc/14/12/21/171141221.db2.gz HOILNLBPZBWIQB-HLTSFMKQSA-N 0 0 163.220 1.905 10 30 ADEERN CC(=O)/C=C/C1CC1 96336939 171141326 /nfs/dbraw/zinc/14/13/26/171141326.db2.gz AKBUQKWXWWDVNF-NSCUHMNNSA-N 0 0 110.156 1.542 10 30 ADEERN N#C[C@H]1C(=O)C[C@H]2CCCC[C@@H]12 96028980 171141456 /nfs/dbraw/zinc/14/14/56/171141456.db2.gz HOILNLBPZBWIQB-IWSPIJDZSA-N 0 0 163.220 1.905 10 30 ADEERN CC#CC[C@@H](C)C(=O)OC 98090687 171142672 /nfs/dbraw/zinc/14/26/72/171142672.db2.gz YTOIFQCQBHNAOS-SSDOTTSWSA-N 0 0 140.182 1.209 10 30 ADEERN COc1ccccc1C(=O)N(C)O 96935474 171142721 /nfs/dbraw/zinc/14/27/21/171142721.db2.gz OUIBYXBQHNVFJX-UHFFFAOYSA-N 0 0 181.191 1.156 10 30 ADEERN SCCNSc1ccccn1 98213319 171143169 /nfs/dbraw/zinc/14/31/69/171143169.db2.gz DZNJHHLFJQUJJJ-UHFFFAOYSA-N 0 0 186.305 1.608 10 30 ADEERN CC(C)(C)C(=O)/C(Cl)=N/N 100138647 171143597 /nfs/dbraw/zinc/14/35/97/171143597.db2.gz HDBHMTVXXVCIHX-UITAMQMPSA-N 0 0 162.620 1.113 10 30 ADEERN CC(=O)C(C(C)=O)=C1CCCCCN1 100081062 171143744 /nfs/dbraw/zinc/14/37/44/171143744.db2.gz ZHJHPZXPBJOBQP-UHFFFAOYSA-N 0 0 195.262 1.582 10 30 ADEERN CC(=O)/C=C1/Cc2ccccc2C1=O 100069040 171143815 /nfs/dbraw/zinc/14/38/15/171143815.db2.gz XFOUDNVDCXORDR-POHAHGRESA-N 0 0 186.210 1.941 10 30 ADEERN CC1(C)OCCC(C=O)=C1O 100210718 171144035 /nfs/dbraw/zinc/14/40/35/171144035.db2.gz DWPYRMKKEMDIAR-WAYWQWQTSA-N 0 0 156.181 1.196 10 30 ADEERN C[C@H]1CCC(C=O)=C(O)C1 100208500 171144095 /nfs/dbraw/zinc/14/40/95/171144095.db2.gz ZNCGFEPMSVQRPI-ZHURGCMGSA-N 0 0 140.182 1.817 10 30 ADEERN CC(=S)C=C(C)O 100216888 171144120 /nfs/dbraw/zinc/14/41/20/171144120.db2.gz VGSRLNPOIBVYCM-HWKANZROSA-N 0 0 116.185 1.409 10 30 ADEERN O=C1C=NC2=CC=CCC2=C1 100185615 171144210 /nfs/dbraw/zinc/14/42/10/171144210.db2.gz BUYDAPBEKKVUQH-UHFFFAOYSA-N 0 0 145.161 1.410 10 30 ADEERN CC(=S)C=C(C)O 100216844 171144310 /nfs/dbraw/zinc/14/43/10/171144310.db2.gz VGSRLNPOIBVYCM-HYXAFXHYSA-N 0 0 116.185 1.409 10 30 ADEERN C[C@@H]1CCC(C=O)=C(O)C1 100208499 171144368 /nfs/dbraw/zinc/14/43/68/171144368.db2.gz ZNCGFEPMSVQRPI-XOQWBGJWSA-N 0 0 140.182 1.817 10 30 ADEERN CS/C(C)=C/C(C)=O 100218073 171144419 /nfs/dbraw/zinc/14/44/19/171144419.db2.gz JEVVTPRSFIWIPW-GQCTYLIASA-N 0 0 130.212 1.842 10 30 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C#C[C@@H](CCC)CCO 37628762 171151341 /nfs/dbraw/zinc/15/13/41/171151341.db2.gz NGGLKCUDRSEGSF-QMMMGPOBSA-N 0 0 126.199 1.418 10 30 ADEERN CCOC(=O)C[C@@H](C)N(C)CCC#N 43622488 171151414 /nfs/dbraw/zinc/15/14/14/171151414.db2.gz LWZYBZHABHFAKT-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN COc1ccccc1SCC=O 43804001 171151474 /nfs/dbraw/zinc/15/14/74/171151474.db2.gz WWYMWPFVXLEVRN-UHFFFAOYSA-N 0 0 182.244 1.986 10 30 ADEERN CCC#CC/C=C\CO 37629005 171151489 /nfs/dbraw/zinc/15/14/89/171151489.db2.gz UCFJTCVJUTYQKZ-SREVYHEPSA-N 0 0 124.183 1.338 10 30 ADEERN C=CC#CC1(O)CCCCC1 37625783 171151546 /nfs/dbraw/zinc/15/15/46/171151546.db2.gz QQCVGCRDRQSUQS-UHFFFAOYSA-N 0 0 150.221 1.871 10 30 ADEERN N#CCCOc1cccc(CO)c1 43475634 171151587 /nfs/dbraw/zinc/15/15/87/171151587.db2.gz GDJDPLVWDFQAPL-UHFFFAOYSA-N 0 0 177.203 1.471 10 30 ADEERN CCC#CCCC#CCO 37593908 171151614 /nfs/dbraw/zinc/15/16/14/171151614.db2.gz XBNFUJULSNXHMA-UHFFFAOYSA-N 0 0 136.194 1.176 10 30 ADEERN CC#CCC(=O)C(OCC)OCC 43503783 171151668 /nfs/dbraw/zinc/15/16/68/171151668.db2.gz BJCYIUCEWDGVKM-UHFFFAOYSA-N 0 0 184.235 1.368 10 30 ADEERN CCC#CCC(=O)C(OCC)OCC 43504198 171151692 /nfs/dbraw/zinc/15/16/92/171151692.db2.gz IFKBZOUUZMMNSV-UHFFFAOYSA-N 0 0 198.262 1.758 10 30 ADEERN C=CC#CC1(O)CCCC1 37625774 171151718 /nfs/dbraw/zinc/15/17/18/171151718.db2.gz KDMBWVMPRDDDNO-UHFFFAOYSA-N 0 0 136.194 1.481 10 30 ADEERN CC(C)C(=O)N(CCC#N)C1CC1 44410931 171152009 /nfs/dbraw/zinc/15/20/09/171152009.db2.gz SPNXXXQJBATDIX-UHFFFAOYSA-N 0 0 180.251 1.547 10 30 ADEERN OCC/N=C\c1ccc(Cl)cc1 109912458 171152080 /nfs/dbraw/zinc/15/20/80/171152080.db2.gz KUDPDQIFBVYNGF-XFFZJAGNSA-N 0 0 183.638 1.751 10 30 ADEERN CC(C)OC(=O)N(C)C[C@@H](C)C#N 44240089 171152210 /nfs/dbraw/zinc/15/22/10/171152210.db2.gz NJLVKCUOYIGZQJ-QMMMGPOBSA-N 0 0 184.239 1.623 10 30 ADEERN CC(C)(C)C(=O)N(CCC#N)C1CC1 44415042 171152268 /nfs/dbraw/zinc/15/22/68/171152268.db2.gz XAFMWOOBTPHULH-UHFFFAOYSA-N 0 0 194.278 1.937 10 30 ADEERN CC(C)OC(=O)N(CCC#N)C1CC1 44240098 171152289 /nfs/dbraw/zinc/15/22/89/171152289.db2.gz RACZBFLUMQYFSD-UHFFFAOYSA-N 0 0 196.250 1.909 10 30 ADEERN CCC/C=C/C#CC(C)=O 37632148 171152315 /nfs/dbraw/zinc/15/23/15/171152315.db2.gz FYWWEVCNAWLOGD-AATRIKPKSA-N 0 0 136.194 1.935 10 30 ADEERN CCC#C/C=C/CCO 37593932 171152374 /nfs/dbraw/zinc/15/23/74/171152374.db2.gz WXGJPGDMRMENHE-AATRIKPKSA-N 0 0 124.183 1.338 10 30 ADEERN CC(C)OC(=O)N(C)C[C@H](C)C#N 44240092 171152418 /nfs/dbraw/zinc/15/24/18/171152418.db2.gz NJLVKCUOYIGZQJ-MRVPVSSYSA-N 0 0 184.239 1.623 10 30 ADEERN CCCN[C@@H](C#N)COCCC 45330215 171152511 /nfs/dbraw/zinc/15/25/11/171152511.db2.gz BRJHWGKDLOGZGV-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN CCCN[C@@H](C#N)CSCC 45333439 171152534 /nfs/dbraw/zinc/15/25/34/171152534.db2.gz SYAQSSGWBOICIA-QMMMGPOBSA-N 0 0 172.297 1.631 10 30 ADEERN CCCCCC(=O)N(CC)CC#N 45049481 171152572 /nfs/dbraw/zinc/15/25/72/171152572.db2.gz CHGCXYZDDGXNSA-UHFFFAOYSA-N 0 0 182.267 1.939 10 30 ADEERN CCCN[C@@H](C#N)CO[C@H](C)CC 45330832 171152606 /nfs/dbraw/zinc/15/26/06/171152606.db2.gz BFSIQNBGNOOIGR-ZJUUUORDSA-N 0 0 184.283 1.693 10 30 ADEERN CC(C)OC(=O)N(C)[C@@H](C)C#N 45143079 171152644 /nfs/dbraw/zinc/15/26/44/171152644.db2.gz SQAIITAATOCLIM-ZETCQYMHSA-N 0 0 170.212 1.375 10 30 ADEERN N#C[C@@H](N)CSCc1ccco1 45332655 171152688 /nfs/dbraw/zinc/15/26/88/171152688.db2.gz WPDSNDCXHJUSAW-SSDOTTSWSA-N 0 0 182.248 1.364 10 30 ADEERN N#C[C@@H](COCC1CC1)NC1CC1 45326368 171152709 /nfs/dbraw/zinc/15/27/09/171152709.db2.gz OKUJVGOUPHLODW-JTQLQIEISA-N 0 0 180.251 1.057 10 30 ADEERN CCCN[C@@H](C#N)COC(C)C 45325917 171152760 /nfs/dbraw/zinc/15/27/60/171152760.db2.gz XPKMCCAHBJCFLZ-VIFPVBQESA-N 0 0 170.256 1.303 10 30 ADEERN N#C[C@@H](COC1CCCC1)NC1CC1 45326517 171152812 /nfs/dbraw/zinc/15/28/12/171152812.db2.gz JSKUVWKNMUHZSP-JTQLQIEISA-N 0 0 194.278 1.590 10 30 ADEERN CCCN[C@@H](C#N)COC1CCCC1 45326509 171152852 /nfs/dbraw/zinc/15/28/52/171152852.db2.gz FYJXEDKVOMKNHI-JTQLQIEISA-N 0 0 196.294 1.837 10 30 ADEERN CCCCOC(=O)CN(C)[C@H](C)C#N 45144577 171152858 /nfs/dbraw/zinc/15/28/58/171152858.db2.gz CJBBFQVMFUUBOY-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN CCCN[C@@H](C#N)COCC(C)C 45325849 171152888 /nfs/dbraw/zinc/15/28/88/171152888.db2.gz QREGPQJLRDGRSZ-JTQLQIEISA-N 0 0 184.283 1.551 10 30 ADEERN CCCN[C@@H](C#N)CO[C@@H](C)CC 45330825 171153024 /nfs/dbraw/zinc/15/30/24/171153024.db2.gz BFSIQNBGNOOIGR-UWVGGRQHSA-N 0 0 184.283 1.693 10 30 ADEERN CC#CC1(OC)CCCC1 37628952 171153042 /nfs/dbraw/zinc/15/30/42/171153042.db2.gz HVXYAPODBFTWGW-UHFFFAOYSA-N 0 0 138.210 1.969 10 30 ADEERN CCCCOC(=O)CN(C)[C@@H](C)C#N 45144575 171153066 /nfs/dbraw/zinc/15/30/66/171153066.db2.gz CJBBFQVMFUUBOY-VIFPVBQESA-N 0 0 198.266 1.174 10 30 ADEERN C=CCCCC(=O)C(=O)OCC 44495185 171153099 /nfs/dbraw/zinc/15/30/99/171153099.db2.gz CFEWOHAJKIOZOZ-UHFFFAOYSA-N 0 0 170.208 1.475 10 30 ADEERN N#C[C@H](N)CSCc1ccco1 45332657 171153115 /nfs/dbraw/zinc/15/31/15/171153115.db2.gz WPDSNDCXHJUSAW-ZETCQYMHSA-N 0 0 182.248 1.364 10 30 ADEERN CCCN[C@@H](C#N)CN(CC)CC 45306768 171153234 /nfs/dbraw/zinc/15/32/34/171153234.db2.gz DOGMEJZTCFWJKG-JTQLQIEISA-N 0 0 183.299 1.220 10 30 ADEERN CCCN[C@@H](C#N)CN(C)CC1CC1 45312742 171153289 /nfs/dbraw/zinc/15/32/89/171153289.db2.gz GMMMDRGFSJXZAC-NSHDSACASA-N 0 0 195.310 1.220 10 30 ADEERN CC(C)/N=C1\CCCC1=O 47478166 171153471 /nfs/dbraw/zinc/15/34/71/171153471.db2.gz RCTQOIQHWIINLX-VQHVLOKHSA-N 0 0 139.198 1.589 10 30 ADEERN CCCN[C@@H](C#N)CN(C)C(C)C 45307378 171153474 /nfs/dbraw/zinc/15/34/74/171153474.db2.gz RYGFVFVDEUREDJ-JTQLQIEISA-N 0 0 183.299 1.218 10 30 ADEERN C=CCCC(=O)N1C[C@@H](CC=C)C1=O 45496272 171153616 /nfs/dbraw/zinc/15/36/16/171153616.db2.gz QVTWEMBUZOBMIJ-SECBINFHSA-N 0 0 193.246 1.514 10 30 in-vivo ADEERN N#CCCCCOc1cccnc1N 49578155 171153678 /nfs/dbraw/zinc/15/36/78/171153678.db2.gz XWIJWMCSXXOVPO-UHFFFAOYSA-N 0 0 191.234 1.736 10 30 ADEERN CCCN[C@@H](C#N)Cn1ccnc1C 45321605 171153704 /nfs/dbraw/zinc/15/37/04/171153704.db2.gz OMXRTZNKRYICNW-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN O/N=C(/Cl)c1ccncc1 111858267 171153754 /nfs/dbraw/zinc/15/37/54/171153754.db2.gz MDPQIKOFLZQPLB-RMKNXTFCSA-N 0 0 156.572 1.456 10 30 ADEERN C/C=C\C(=O)CCC 111335826 171153778 /nfs/dbraw/zinc/15/37/78/171153778.db2.gz TXVAOITYBBWKMG-HYXAFXHYSA-N 0 0 112.172 1.932 10 30 ADEERN C=CCCC(=O)N1C[C@H](CC=C)C1=O 45496270 171153787 /nfs/dbraw/zinc/15/37/87/171153787.db2.gz QVTWEMBUZOBMIJ-VIFPVBQESA-N 0 0 193.246 1.514 10 30 in-vivo ADEERN CCCN[C@@H](C#N)CN1CCC[C@@H]1C 45282801 171153808 /nfs/dbraw/zinc/15/38/08/171153808.db2.gz DTGYTGPTCJLDST-QWRGUYRKSA-N 0 0 195.310 1.362 10 30 ADEERN N#CCCCCOC[C@H]1CCCO1 49579537 171153932 /nfs/dbraw/zinc/15/39/32/171153932.db2.gz JNBBPKWAXXQJDM-SNVBAGLBSA-N 0 0 183.251 1.876 10 30 ADEERN N#CCCCOC[C@H]1CCOC1 49690055 171153973 /nfs/dbraw/zinc/15/39/73/171153973.db2.gz MMRJTSYPOLYRMP-SECBINFHSA-N 0 0 169.224 1.343 10 30 ADEERN c1csc(CCOC[C@H]2CO2)c1 49585335 171154049 /nfs/dbraw/zinc/15/40/49/171154049.db2.gz KYOVJSYNJVRJOF-QMMMGPOBSA-N 0 0 184.260 1.706 10 30 ADEERN N#CCCCOC[C@@H]1CCOC1 49690054 171154069 /nfs/dbraw/zinc/15/40/69/171154069.db2.gz MMRJTSYPOLYRMP-VIFPVBQESA-N 0 0 169.224 1.343 10 30 ADEERN c1csc(CCOC[C@@H]2CO2)c1 49585334 171154076 /nfs/dbraw/zinc/15/40/76/171154076.db2.gz KYOVJSYNJVRJOF-MRVPVSSYSA-N 0 0 184.260 1.706 10 30 ADEERN N#CCCCCN1C(=O)CCCC1=O 49579493 171154077 /nfs/dbraw/zinc/15/40/77/171154077.db2.gz CBIDTFPZQIGLAS-UHFFFAOYSA-N 0 0 194.234 1.219 10 30 ADEERN N#CCCCCOC[C@@H]1CCCO1 49579538 171154117 /nfs/dbraw/zinc/15/41/17/171154117.db2.gz JNBBPKWAXXQJDM-JTQLQIEISA-N 0 0 183.251 1.876 10 30 ADEERN N#CCCN(C(=O)CC1CC1)C1CC1 49759466 171154186 /nfs/dbraw/zinc/15/41/86/171154186.db2.gz HHDCNTMIHBOFQU-UHFFFAOYSA-N 0 0 192.262 1.691 10 30 ADEERN N#CCCCCOC[C@H]1CCOC1 49690171 171154267 /nfs/dbraw/zinc/15/42/67/171154267.db2.gz WUHXVWJYECGPLA-SNVBAGLBSA-N 0 0 183.251 1.733 10 30 ADEERN C#CCOCCCC 2579216 171154276 /nfs/dbraw/zinc/15/42/76/171154276.db2.gz DVMVFRCTQPYCGE-UHFFFAOYSA-N 0 0 112.172 1.436 10 30 ADEERN N#CCCCCn1cc(N)cn1 49578593 171154309 /nfs/dbraw/zinc/15/43/09/171154309.db2.gz YRUDKSGADCXTIU-UHFFFAOYSA-N 0 0 164.212 1.159 10 30 ADEERN N#CCCCCOC[C@@H]1CCOC1 49690170 171154335 /nfs/dbraw/zinc/15/43/35/171154335.db2.gz WUHXVWJYECGPLA-JTQLQIEISA-N 0 0 183.251 1.733 10 30 ADEERN N#Cc1ccccc1NCc1ncc[nH]1 49714561 171154348 /nfs/dbraw/zinc/15/43/48/171154348.db2.gz VLDLELCOAVPTKW-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN N#CCCCCn1cc(N)ccc1=O 49578592 171154388 /nfs/dbraw/zinc/15/43/88/171154388.db2.gz VERVNAJMIZXUER-UHFFFAOYSA-N 0 0 191.234 1.124 10 30 ADEERN CCSCCCC/C(N)=N\O 49580562 171154402 /nfs/dbraw/zinc/15/44/02/171154402.db2.gz LKFMVGMWHIAEOT-UHFFFAOYSA-N 0 0 176.285 1.656 10 30 ADEERN N#CCCN(C(=O)NC1CC1)C1CC1 49749918 171154407 /nfs/dbraw/zinc/15/44/07/171154407.db2.gz SVGFVUONBJBABT-UHFFFAOYSA-N 0 0 193.250 1.236 10 30 ADEERN N#CCCCCOC1CCOCC1 49579590 171154517 /nfs/dbraw/zinc/15/45/17/171154517.db2.gz ANZJWHDMQNKVET-UHFFFAOYSA-N 0 0 183.251 1.876 10 30 ADEERN N#Cc1ccc2[nH]c(C(N)=O)cc2c1 116673820 171155439 /nfs/dbraw/zinc/15/54/39/171155439.db2.gz WAZBRNASBVLCNU-UHFFFAOYSA-N 0 0 185.186 1.138 10 30 ADEERN N#CCCN(C1CC1)[C@H]1CCCC1=O 50146430 171155696 /nfs/dbraw/zinc/15/56/96/171155696.db2.gz SISJIQVNUZBHIJ-JTQLQIEISA-N 0 0 192.262 1.486 10 30 ADEERN CC(=O)CCCCN(C)C[C@H](C)C#N 50144428 171155699 /nfs/dbraw/zinc/15/56/99/171155699.db2.gz ZRNIZWDOZLKPBF-SNVBAGLBSA-N 0 0 196.294 1.837 10 30 ADEERN CC(=O)CCCCN(C)CCC#N 50132681 171155740 /nfs/dbraw/zinc/15/57/40/171155740.db2.gz CJLDCJZKZGTSJY-UHFFFAOYSA-N 0 0 182.267 1.591 10 30 ADEERN C=C(Cl)C[NH2+][C@H]1CCC[C@H]1OC 50373144 171155753 /nfs/dbraw/zinc/15/57/53/171155753.db2.gz YWJJRPDYQGJFAQ-DTWKUNHWSA-N 0 0 189.686 1.896 10 30 ADEERN N#CCCCCn1cccc(N)c1=O 50445685 171155773 /nfs/dbraw/zinc/15/57/73/171155773.db2.gz OAYCNMGZEHENBI-UHFFFAOYSA-N 0 0 191.234 1.124 10 30 ADEERN CC(=O)CCCN(C)C[C@@H](C)C#N 50144435 171155783 /nfs/dbraw/zinc/15/57/83/171155783.db2.gz IWGLRYBJPVFRFP-VIFPVBQESA-N 0 0 182.267 1.447 10 30 ADEERN CC(=O)CCCN(C)CCC#N 50132682 171155787 /nfs/dbraw/zinc/15/57/87/171155787.db2.gz URTAWNYYUCGZLR-UHFFFAOYSA-N 0 0 168.240 1.201 10 30 ADEERN CC(=O)CCCCN(C)C[C@@H](C)C#N 50144431 171155817 /nfs/dbraw/zinc/15/58/17/171155817.db2.gz ZRNIZWDOZLKPBF-JTQLQIEISA-N 0 0 196.294 1.837 10 30 ADEERN N#CCCN(C1CC1)[C@@H]1CCCC1=O 50146433 171155830 /nfs/dbraw/zinc/15/58/30/171155830.db2.gz SISJIQVNUZBHIJ-SNVBAGLBSA-N 0 0 192.262 1.486 10 30 ADEERN CC(=O)CCCN(C)C[C@H](C)C#N 50144434 171155856 /nfs/dbraw/zinc/15/58/56/171155856.db2.gz IWGLRYBJPVFRFP-SECBINFHSA-N 0 0 182.267 1.447 10 30 ADEERN C#CCCN1CCC[C@H]1C(=O)OCC 50064372 171155909 /nfs/dbraw/zinc/15/59/09/171155909.db2.gz HOZWLBLKYPINRO-JTQLQIEISA-N 0 0 195.262 1.037 10 30 ADEERN N#Cc1ccc2cc(C(N)=O)[nH]c2c1 116673042 171155919 /nfs/dbraw/zinc/15/59/19/171155919.db2.gz RGYZFLITNHXGMM-UHFFFAOYSA-N 0 0 185.186 1.138 10 30 ADEERN CC(=O)CCCCN(CC#N)CC#N 50132489 171155980 /nfs/dbraw/zinc/15/59/80/171155980.db2.gz SBIALJCEXLQSBO-UHFFFAOYSA-N 0 0 193.250 1.095 10 30 ADEERN N#CCCN(CC=O)c1ccccc1 50132744 171155989 /nfs/dbraw/zinc/15/59/89/171155989.db2.gz FAYWJHXJLKIHAP-UHFFFAOYSA-N 0 0 188.230 1.606 10 30 ADEERN C#CCCN1CCC[C@@H]1C(=O)OCC 50064373 171156121 /nfs/dbraw/zinc/15/61/21/171156121.db2.gz HOZWLBLKYPINRO-SNVBAGLBSA-N 0 0 195.262 1.037 10 30 ADEERN N#Cc1ncccc1OCCF 306161678 171156508 /nfs/dbraw/zinc/15/65/08/171156508.db2.gz NJJXEXWWWBVQHR-UHFFFAOYSA-N 0 0 166.155 1.302 10 30 ADEERN N#Cc1cccc(-c2ncccc2N)n1 72204198 171156625 /nfs/dbraw/zinc/15/66/25/171156625.db2.gz GFLZFRYAFDUDTN-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN C=C[C@H]1O[C@H]1C(=O)C(C)(C)C 238131720 171156882 /nfs/dbraw/zinc/15/68/82/171156882.db2.gz FGCJNBFYFITRFY-RNFRBKRXSA-N 0 0 154.209 1.555 10 30 ADEERN CCNc1ccc(C)c(C#N)n1 306361161 171157166 /nfs/dbraw/zinc/15/71/66/171157166.db2.gz OJIBNXZKEJLHAA-UHFFFAOYSA-N 0 0 161.208 1.694 10 30 ADEERN C#CC#CC#CC#C/C=C/C=C/[C@H](C)O 6485444 171158060 /nfs/dbraw/zinc/15/80/60/171158060.db2.gz SEWOAXVCCNVTBP-ZRWNYJSNSA-N 0 0 194.233 1.123 10 30 ADEERN C[Si](C)(C)C#Cc1ncc(F)cn1 199680734 171159150 /nfs/dbraw/zinc/15/91/50/171159150.db2.gz ITTWYYAZYFDMGZ-UHFFFAOYSA-N 0 0 194.285 1.845 10 30 ADEERN CC#CC[NH2+][C@H](CC(C)C)C(=O)[O-] 51664412 171159742 /nfs/dbraw/zinc/15/97/42/171159742.db2.gz RSOIRHCBPHVUDT-SECBINFHSA-N 0 0 183.251 1.099 10 30 ADEERN Cc1ccc(C#N)c(-n2ccc(N)n2)c1 51596057 171159748 /nfs/dbraw/zinc/15/97/48/171159748.db2.gz MCISESADLFSCEC-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN C=C(Cc1cccnc1)C(=O)OCC 141000989 171159785 /nfs/dbraw/zinc/15/97/85/171159785.db2.gz YIRKTSRXBBLCFH-UHFFFAOYSA-N 0 0 191.230 1.743 10 30 ADEERN CCCCCCCCNC(=O)C[NH3+] 100890534 171159787 /nfs/dbraw/zinc/15/97/87/171159787.db2.gz FJHUXLJRZDOBRP-UHFFFAOYSA-N 0 0 186.299 1.422 10 30 ADEERN CC(O)=CC(=O)c1ccccn1 139602602 171159819 /nfs/dbraw/zinc/15/98/19/171159819.db2.gz XECTXAVLTHXJRS-RMKNXTFCSA-N 0 0 163.176 1.570 10 30 ADEERN CC#CC[NH2+][C@@H](CC(C)C)C(=O)[O-] 51664410 171159835 /nfs/dbraw/zinc/15/98/35/171159835.db2.gz RSOIRHCBPHVUDT-VIFPVBQESA-N 0 0 183.251 1.099 10 30 ADEERN CC#CC[N@H+](CCC(=O)[O-])C(C)(C)C 51664371 171159855 /nfs/dbraw/zinc/15/98/55/171159855.db2.gz GGHPPRNVHDGQIU-UHFFFAOYSA-N 0 0 197.278 1.585 10 30 ADEERN CC#CC[N@H+](CCCC(=O)[O-])C(C)C 51664368 171159860 /nfs/dbraw/zinc/15/98/60/171159860.db2.gz QKBVCLOPKUSWLX-UHFFFAOYSA-N 0 0 197.278 1.585 10 30 ADEERN Cc1ccc(C#N)c(-n2cc(N)cn2)c1 51596046 171159878 /nfs/dbraw/zinc/15/98/78/171159878.db2.gz CGSAZXAKKIATQN-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN C/C=C/C(=O)C1CC1 139011174 171159916 /nfs/dbraw/zinc/15/99/16/171159916.db2.gz YAVNVCTYRCDELQ-NSCUHMNNSA-N 0 0 110.156 1.542 10 30 ADEERN CC#CC[N@H+](CC(=O)[O-])[C@H](C)CC 51664378 171159920 /nfs/dbraw/zinc/15/99/20/171159920.db2.gz MRNIDSNKNPMKGX-SECBINFHSA-N 0 0 183.251 1.195 10 30 ADEERN C#CC#CCCC 2528334 171159927 /nfs/dbraw/zinc/15/99/27/171159927.db2.gz SVPXILQIPWCHSK-UHFFFAOYSA-N 0 0 92.141 1.423 10 30 ADEERN CC#CCNCc1cccnc1OC 51663262 171159950 /nfs/dbraw/zinc/15/99/50/171159950.db2.gz ZWJJWOGEVVZIMM-UHFFFAOYSA-N 0 0 190.246 1.203 10 30 ADEERN Cc1ccc(C#N)c(-n2cnc(N)n2)c1 51596063 171160071 /nfs/dbraw/zinc/16/00/71/171160071.db2.gz NVSDSDAIMLBCIF-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN CC=CCC1=C(C)[C@@H](O)CC1=O 33846084 171160086 /nfs/dbraw/zinc/16/00/86/171160086.db2.gz YLKLJBPHNWWPSF-TYRPZCRBSA-N 0 0 166.220 1.603 10 30 ADEERN N#CC=CNC(=O)c1ccccc1 140218009 171160101 /nfs/dbraw/zinc/16/01/01/171160101.db2.gz PQUKWPVYQBNDSX-XYOKQWHBSA-N 0 0 172.187 1.811 10 30 ADEERN CC#CC[N@H+](CC(=O)[O-])[C@@H](C)CC 51664380 171160111 /nfs/dbraw/zinc/16/01/11/171160111.db2.gz MRNIDSNKNPMKGX-VIFPVBQESA-N 0 0 183.251 1.195 10 30 ADEERN CC#CCN[C@@H](CC(C)C)C(=O)OC 51663647 171160353 /nfs/dbraw/zinc/16/03/53/171160353.db2.gz JQHRJWISVCHOOU-JTQLQIEISA-N 0 0 197.278 1.187 10 30 ADEERN CC#CCN[C@H](CC(C)C)C(=O)OC 51663649 171160421 /nfs/dbraw/zinc/16/04/21/171160421.db2.gz JQHRJWISVCHOOU-SNVBAGLBSA-N 0 0 197.278 1.187 10 30 ADEERN N#CC1(CC2CC2)CC(O)C1 146490418 171161127 /nfs/dbraw/zinc/16/11/27/171161127.db2.gz DGVJGJHEXLEUAH-UHFFFAOYSA-N 0 0 151.209 1.451 10 30 ADEERN N#C[C@H](N)COCC1CCCCC1 52156782 171161512 /nfs/dbraw/zinc/16/15/12/171161512.db2.gz DGUPMZDRQZGNAA-JTQLQIEISA-N 0 0 182.267 1.434 10 30 ADEERN N#C[C@@H](N)COCC1CCCCC1 52156780 171161569 /nfs/dbraw/zinc/16/15/69/171161569.db2.gz DGUPMZDRQZGNAA-SNVBAGLBSA-N 0 0 182.267 1.434 10 30 ADEERN N#Cc1ccccc1N1CCCC1=O 1558612 171161592 /nfs/dbraw/zinc/16/15/92/171161592.db2.gz JGHOSOKCMDOIKM-UHFFFAOYSA-N 0 0 186.214 1.685 10 30 ADEERN N#C[C@@H](NCC1CC1)C1CCOCC1 52178914 171161701 /nfs/dbraw/zinc/16/17/01/171161701.db2.gz NUAYNDBFZIDQPM-LLVKDONJSA-N 0 0 194.278 1.305 10 30 ADEERN CCCN[C@@H](C#N)C1CCOCC1 52178697 171161782 /nfs/dbraw/zinc/16/17/82/171161782.db2.gz LPKBNPXBGIZEFL-JTQLQIEISA-N 0 0 182.267 1.305 10 30 ADEERN N#C[C@H](NCC1CC1)C1CCOCC1 52178912 171161816 /nfs/dbraw/zinc/16/18/16/171161816.db2.gz NUAYNDBFZIDQPM-NSHDSACASA-N 0 0 194.278 1.305 10 30 ADEERN N#CCCOCC1CCOCC1 52154152 171161959 /nfs/dbraw/zinc/16/19/59/171161959.db2.gz GVDFXZGLDUKDLH-UHFFFAOYSA-N 0 0 169.224 1.343 10 30 ADEERN N#CCCCOCC1CCOCC1 52154157 171162059 /nfs/dbraw/zinc/16/20/59/171162059.db2.gz YHQINDUNCNYIJE-UHFFFAOYSA-N 0 0 183.251 1.733 10 30 ADEERN CN(C)c1ccc(C#CCO)cc1 2172844 171162091 /nfs/dbraw/zinc/16/20/91/171162091.db2.gz JJGFUHVLNZGTAK-UHFFFAOYSA-N 0 0 175.231 1.096 10 30 ADEERN CC(=O)OC/C=C(/C)CCC=O 1659779 171162725 /nfs/dbraw/zinc/16/27/25/171162725.db2.gz RGAIVGKJOJFCTG-YVMONPNESA-N 0 0 170.208 1.475 10 30 ADEERN N#CCC(=O)Nc1cccnc1Cl 6330475 171163327 /nfs/dbraw/zinc/16/33/27/171163327.db2.gz YFRZQUJXUQNMEY-UHFFFAOYSA-N 0 0 195.609 1.587 10 30 ADEERN C=CC(=O)Cc1ccc(OC)cc1 2579481 171163333 /nfs/dbraw/zinc/16/33/33/171163333.db2.gz BYKSJKNYDBLJNU-UHFFFAOYSA-N 0 0 176.215 1.993 10 30 ADEERN C=CC(=O)Cc1ccccc1OC 2579479 171163661 /nfs/dbraw/zinc/16/36/61/171163661.db2.gz SUQSKPDZDSLOBS-UHFFFAOYSA-N 0 0 176.215 1.993 10 30 ADEERN CS/C(=N\C#N)N1CCC[C@@H](C)C1 103597080 171163672 /nfs/dbraw/zinc/16/36/72/171163672.db2.gz OAGWMWPSNKOARA-IDTVXWRCSA-N 0 0 197.307 1.918 10 30 ADEERN CS/C(=N\C#N)N1CCC[C@H](C)C1 103597082 171163678 /nfs/dbraw/zinc/16/36/78/171163678.db2.gz OAGWMWPSNKOARA-HXFLENJLSA-N 0 0 197.307 1.918 10 30 ADEERN C=CC(=O)Cc1cccc(OC)c1 2579480 171163921 /nfs/dbraw/zinc/16/39/21/171163921.db2.gz LQMJOOKLJPTOMT-UHFFFAOYSA-N 0 0 176.215 1.993 10 30 ADEERN C=CCOC(=O)NCCCCCO 2386843 171164005 /nfs/dbraw/zinc/16/40/05/171164005.db2.gz DACCNNJQBLQJBR-UHFFFAOYSA-N 0 0 187.239 1.061 10 30 ADEERN C=C[C@@H](C#N)OC(=O)C(C)(C)C 103276698 171164192 /nfs/dbraw/zinc/16/41/92/171164192.db2.gz AXPLNBQLPDERGQ-ZETCQYMHSA-N 0 0 167.208 1.654 10 30 ADEERN C#CC#CC#CC#C[C@@H](O)/C=C/C=C/C 5832929 171164686 /nfs/dbraw/zinc/16/46/86/171164686.db2.gz ALZQZUNNRYVFFV-HZTBTHPPSA-N 0 0 194.233 1.123 10 30 ADEERN C#CC#CC#CC#C/C=C/C=C/[C@@H](C)O 6491402 171164811 /nfs/dbraw/zinc/16/48/11/171164811.db2.gz SEWOAXVCCNVTBP-PBKZMAJUSA-N 0 0 194.233 1.123 10 30 ADEERN O=C/C=N/OCc1ccccc1 149047660 344061755 /nfs/dbraw/zinc/06/17/55/344061755.db2.gz HLGLXMUSCMOUJA-UXBLZVDNSA-N 0 0 163.176 1.388 10 30 ADEERN Cc1ccc(C#N)cc1CC=O 168469730 171165382 /nfs/dbraw/zinc/16/53/82/171165382.db2.gz TXBZCZYUYDXNOM-UHFFFAOYSA-N 0 0 159.188 1.608 10 30 ADEERN Cc1ccccc1CN(C)CC#N 38949739 171165509 /nfs/dbraw/zinc/16/55/09/171165509.db2.gz AAIGLHMVUVYAPA-UHFFFAOYSA-N 0 0 174.247 1.950 10 30 ADEERN C#CCNC(=O)/C=C/c1ccc(C)cc1 8829519 171165514 /nfs/dbraw/zinc/16/55/14/171165514.db2.gz HLMXJGQAJLNITE-CMDGGOBGSA-N 0 0 199.253 1.758 10 30 ADEERN N#CCC(=O)c1ccnc(Cl)c1 168744935 171165534 /nfs/dbraw/zinc/16/55/34/171165534.db2.gz DUPSIUIKQCUKTJ-UHFFFAOYSA-N 0 0 180.594 1.831 10 30 ADEERN CCCC#CC#CC(C)=O 37632150 171165599 /nfs/dbraw/zinc/16/55/99/171165599.db2.gz QWONPZQEZBKNSN-UHFFFAOYSA-N 0 0 134.178 1.382 10 30 ADEERN CC(C)(C)C(=O)/C=C1\NC(=O)CS1 12341196 171166472 /nfs/dbraw/zinc/16/64/72/171166472.db2.gz WMHJQNCTJDVDPY-XBXARRHUSA-N 0 0 199.275 1.306 10 30 ADEERN CC#CC1(O)CCC(C)CC1 4086813 171166477 /nfs/dbraw/zinc/16/64/77/171166477.db2.gz OXODZWCLSJMTPS-UHFFFAOYSA-N 0 0 152.237 1.951 10 30 ADEERN CC(C)=CC#Cc1ncnc2[nH]cnc12 13836928 171166512 /nfs/dbraw/zinc/16/65/12/171166512.db2.gz PUPFSQUZXNGUBT-UHFFFAOYSA-N 0 0 198.229 1.671 10 30 ADEERN Cc1ccccc1OCCC=O 11569641 171166674 /nfs/dbraw/zinc/16/66/74/171166674.db2.gz JQIBLPXNGGGPDV-UHFFFAOYSA-N 0 0 164.204 1.963 10 30 ADEERN OC/C=C\C#CC#C/C=C\c1ccco1 13374166 171166683 /nfs/dbraw/zinc/16/66/83/171166683.db2.gz JPWHLNBWBPJJJN-BSIYMUDXSA-N 0 0 198.221 1.848 10 30 ADEERN C/C=C\C#CC#C/C=C/CO 13433390 171166735 /nfs/dbraw/zinc/16/67/35/171166735.db2.gz ONZYQGMNWZGRPO-MIZUJWOHSA-N 0 0 146.189 1.118 10 30 ADEERN CC#Cc1ccc(C=O)s1 14680559 171167434 /nfs/dbraw/zinc/16/74/34/171167434.db2.gz FUWKMBKNSCUZOH-UHFFFAOYSA-N 0 0 150.202 1.932 10 30 ADEERN N#C[C@H](NCCO)C1CCCCC1 53707714 171167663 /nfs/dbraw/zinc/16/76/63/171167663.db2.gz LZRSNUJZGQWMGF-JTQLQIEISA-N 0 0 182.267 1.041 10 30 ADEERN N#C[C@@H](NCCO)C1CCCCC1 53707711 171167729 /nfs/dbraw/zinc/16/77/29/171167729.db2.gz LZRSNUJZGQWMGF-SNVBAGLBSA-N 0 0 182.267 1.041 10 30 ADEERN N#CCCCOc1ccc(N)cc1 19406440 171168017 /nfs/dbraw/zinc/16/80/17/171168017.db2.gz KYKUFKJUTIUTJS-UHFFFAOYSA-N 0 0 176.219 1.951 10 30 ADEERN N#CCCN(C(N)=O)c1ccccc1 19472309 171168042 /nfs/dbraw/zinc/16/80/42/171168042.db2.gz FSZCOCLLLYMJPK-UHFFFAOYSA-N 0 0 189.218 1.485 10 30 ADEERN N#CCCCOC[C@@H]1CCCCO1 19433714 171168108 /nfs/dbraw/zinc/16/81/08/171168108.db2.gz WGUODJQSEWGDOZ-JTQLQIEISA-N 0 0 183.251 1.876 10 30 ADEERN N#CCCOC[C@H]1CCCCO1 19473119 171168118 /nfs/dbraw/zinc/16/81/18/171168118.db2.gz YHHNQNCFEONAFV-SECBINFHSA-N 0 0 169.224 1.486 10 30 ADEERN N#CCCCOC[C@H]1CCCCO1 19433715 171168121 /nfs/dbraw/zinc/16/81/21/171168121.db2.gz WGUODJQSEWGDOZ-SNVBAGLBSA-N 0 0 183.251 1.876 10 30 ADEERN N#CCCOC[C@@H]1CCCCO1 19473117 171168128 /nfs/dbraw/zinc/16/81/28/171168128.db2.gz YHHNQNCFEONAFV-VIFPVBQESA-N 0 0 169.224 1.486 10 30 ADEERN N#CCCCOCC(F)(F)F 19435395 171168134 /nfs/dbraw/zinc/16/81/34/171168134.db2.gz NZOPLXBELLLKEV-UHFFFAOYSA-N 0 0 167.130 1.869 10 30 ADEERN N#CCCCOC[C@H]1CCCO1 19437358 171168136 /nfs/dbraw/zinc/16/81/36/171168136.db2.gz IBJCFAWRLOEAIL-SECBINFHSA-N 0 0 169.224 1.486 10 30 ADEERN N#CCCCOC[C@@H]1CCCO1 19437356 171168191 /nfs/dbraw/zinc/16/81/91/171168191.db2.gz IBJCFAWRLOEAIL-VIFPVBQESA-N 0 0 169.224 1.486 10 30 ADEERN N#CCCN(CC#N)c1ccccc1 19514246 171168210 /nfs/dbraw/zinc/16/82/10/171168210.db2.gz SGEJYAJNZKVGIX-UHFFFAOYSA-N 0 0 185.230 1.930 10 30 ADEERN Cc1ccccc1OCC/C(N)=N/O 19473239 171168316 /nfs/dbraw/zinc/16/83/16/171168316.db2.gz NHSRKMGCWCGINR-UHFFFAOYSA-N 0 0 194.234 1.510 10 30 ADEERN N#CCCCOc1ccccc1N 19400018 171168325 /nfs/dbraw/zinc/16/83/25/171168325.db2.gz QGWBGBLFCGUDQP-UHFFFAOYSA-N 0 0 176.219 1.951 10 30 ADEERN N#Cc1ccccc1Cn1cc(N)cn1 19810585 171168516 /nfs/dbraw/zinc/16/85/16/171168516.db2.gz IJJMFTUBHZEYMF-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN N#CCCCOc1cccc(CO)c1 20031827 171168680 /nfs/dbraw/zinc/16/86/80/171168680.db2.gz CPCSUJKDDGNCJX-UHFFFAOYSA-N 0 0 191.230 1.861 10 30 ADEERN N#CCCNCc1ccc(O)cc1 20199326 171168691 /nfs/dbraw/zinc/16/86/91/171168691.db2.gz YIYORSIZQDZEKL-UHFFFAOYSA-N 0 0 176.219 1.395 10 30 ADEERN COc1ccccc1CNCC#N 20040881 171168696 /nfs/dbraw/zinc/16/86/96/171168696.db2.gz CQKQZFPAWPBZRU-UHFFFAOYSA-N 0 0 176.219 1.308 10 30 ADEERN N#CCCCNCC(F)(F)F 20070257 171168731 /nfs/dbraw/zinc/16/87/31/171168731.db2.gz AKJKBCIYJZAIDS-UHFFFAOYSA-N 0 0 166.146 1.442 10 30 ADEERN N#CCCNCc1ccc(O)c(O)c1 20199461 171168822 /nfs/dbraw/zinc/16/88/22/171168822.db2.gz NILDURAVVWIDAF-UHFFFAOYSA-N 0 0 192.218 1.101 10 30 ADEERN N#CC1(NCCCO)CCCCC1 20177880 171168868 /nfs/dbraw/zinc/16/88/68/171168868.db2.gz ZRHYQWYAKSKCCR-UHFFFAOYSA-N 0 0 182.267 1.185 10 30 ADEERN COc1ccccc1CN[C@H](C)C#N 20177483 171168967 /nfs/dbraw/zinc/16/89/67/171168967.db2.gz GQAAEGUXIMWMRW-SECBINFHSA-N 0 0 190.246 1.697 10 30 ADEERN N#CCCCOc1ccccc1CO 20032823 171169197 /nfs/dbraw/zinc/16/91/97/171169197.db2.gz FYUGBRAWAPOKPY-UHFFFAOYSA-N 0 0 191.230 1.861 10 30 ADEERN COc1ccc(NCCCC#N)cn1 20035080 171169206 /nfs/dbraw/zinc/16/92/06/171169206.db2.gz WAGQEGRWSKHULI-UHFFFAOYSA-N 0 0 191.234 1.806 10 30 ADEERN N#Cc1c(F)ccc2c(C=O)c[nH]c12 82391516 171169524 /nfs/dbraw/zinc/16/95/24/171169524.db2.gz KCJLLPIWSLBIHF-UHFFFAOYSA-N 0 0 188.161 1.991 10 30 ADEERN CCCN[C@@H](C#N)c1ccc(O)cc1 20380717 171169594 /nfs/dbraw/zinc/16/95/94/171169594.db2.gz QFTISVUTGBJJQV-NSHDSACASA-N 0 0 190.246 1.956 10 30 ADEERN CCCN[C@@H](C#N)c1cccc(O)c1 20379925 171169726 /nfs/dbraw/zinc/16/97/26/171169726.db2.gz HARBYCGZQYVEHD-NSHDSACASA-N 0 0 190.246 1.956 10 30 ADEERN O=C1C=C(O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 195859554 171170132 /nfs/dbraw/zinc/17/01/32/171170132.db2.gz FJTCWKUCNYGDQY-OFLNYADTSA-N 0 0 162.188 1.449 10 30 ADEERN N#Cc1onc(N)c1-c1ccccc1 82392874 171170337 /nfs/dbraw/zinc/17/03/37/171170337.db2.gz VRLCNYVJYVRUSZ-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN N#Cc1nc2n(c1N)CCCCC2 82398687 171170718 /nfs/dbraw/zinc/17/07/18/171170718.db2.gz YDAQZRKUAXLVGL-UHFFFAOYSA-N 0 0 176.223 1.063 10 30 ADEERN N#Cc1c(N)cnc2c1CCCC2 82399710 171170811 /nfs/dbraw/zinc/17/08/11/171170811.db2.gz UBWDBRRKZANUKZ-UHFFFAOYSA-N 0 0 173.219 1.414 10 30 ADEERN N#CC1(c2ncns2)CCCC1 82396999 171170928 /nfs/dbraw/zinc/17/09/28/171170928.db2.gz LYXQJCYWVSYMFM-UHFFFAOYSA-N 0 0 179.248 1.873 10 30 ADEERN N#Cc1nsc2c(C=O)c[nH]c12 82398445 171171016 /nfs/dbraw/zinc/17/10/16/171171016.db2.gz HVFINXXNKPCYAN-UHFFFAOYSA-N 0 0 177.188 1.309 10 30 ADEERN N#CC1(c2ncns2)CCC1 82403429 171171495 /nfs/dbraw/zinc/17/14/95/171171495.db2.gz YSCYIRFZAOENNR-UHFFFAOYSA-N 0 0 165.221 1.483 10 30 ADEERN Cc1ccc(C#N)c(C=O)n1 82408973 171172241 /nfs/dbraw/zinc/17/22/41/171172241.db2.gz DRVYNTKRQIEJAZ-UHFFFAOYSA-N 0 0 146.149 1.074 10 30 ADEERN CCON=C(N)c1ccccc1F 82529698 171172289 /nfs/dbraw/zinc/17/22/89/171172289.db2.gz NWNHRTLNDOZCCA-UHFFFAOYSA-N 0 0 182.198 1.483 10 30 ADEERN CC#CCC(C)(C)CO 198858487 171172344 /nfs/dbraw/zinc/17/23/44/171172344.db2.gz PMQOMJCJNCMFSO-UHFFFAOYSA-N 0 0 126.199 1.418 10 30 ADEERN CCON=C(N)c1cccs1 82529201 171172352 /nfs/dbraw/zinc/17/23/52/171172352.db2.gz GRAJTIJMXWIGCR-UHFFFAOYSA-N 0 0 170.237 1.405 10 30 ADEERN N#CC1(c2ncns2)CC1 82408133 171172373 /nfs/dbraw/zinc/17/23/73/171172373.db2.gz ABEDGDIZUDEDOB-UHFFFAOYSA-N 0 0 151.194 1.093 10 30 ADEERN CCON=C(N)c1ccc(C)cc1 82534109 171173203 /nfs/dbraw/zinc/17/32/03/171173203.db2.gz QIWKCWXFKMTJSP-UHFFFAOYSA-N 0 0 178.235 1.652 10 30 ADEERN CCON=C(N)c1cccc(C)c1 82534108 171173270 /nfs/dbraw/zinc/17/32/70/171173270.db2.gz WWHUIXQANHVYQL-UHFFFAOYSA-N 0 0 178.235 1.652 10 30 ADEERN CCON=C(N)c1ccc(Cl)cc1 82531214 171173286 /nfs/dbraw/zinc/17/32/86/171173286.db2.gz JWHYSPDXTZGPJS-UHFFFAOYSA-N 0 0 198.653 1.997 10 30 ADEERN CCON=C(N)c1ccccc1Cl 82531212 171173395 /nfs/dbraw/zinc/17/33/95/171173395.db2.gz DGPGWEAASNBKDH-UHFFFAOYSA-N 0 0 198.653 1.997 10 30 ADEERN CC#Cc1cccnc1 38350027 171173572 /nfs/dbraw/zinc/17/35/72/171173572.db2.gz GNPRXXGKEWSOHB-UHFFFAOYSA-N 0 0 117.151 1.453 10 30 ADEERN C=C[C@@H]1OC(=O)N[C@H]1C(C)C 38362938 171173608 /nfs/dbraw/zinc/17/36/08/171173608.db2.gz ZIOMABMTSSKCDC-BQBZGAKWSA-N 0 0 155.197 1.305 10 30 ADEERN CC#Cc1ccc(N)cc1 39048977 171173668 /nfs/dbraw/zinc/17/36/68/171173668.db2.gz XEYHJKINFQTLRC-UHFFFAOYSA-N 0 0 131.178 1.640 10 30 ADEERN COCC#CC1=CCCC1 38214150 171173713 /nfs/dbraw/zinc/17/37/13/171173713.db2.gz BLUYVCPPRPPUDU-UHFFFAOYSA-N 0 0 136.194 1.747 10 30 ADEERN C#C[C@@H](O)CSc1ccccc1 38363288 171173804 /nfs/dbraw/zinc/17/38/04/171173804.db2.gz DUXKVYXYSQNKBJ-SECBINFHSA-N 0 0 178.256 1.773 10 30 ADEERN C=C(CO)P(=O)(OCC)OCC 38251676 171173814 /nfs/dbraw/zinc/17/38/14/171173814.db2.gz OVSZSOWKTRGDOO-UHFFFAOYSA-N 0 0 194.167 1.759 10 30 ADEERN C#CC(=O)CCCCC 38281951 171173818 /nfs/dbraw/zinc/17/38/18/171173818.db2.gz OIWBNCGEFFHTNG-UHFFFAOYSA-N 0 0 124.183 1.769 10 30 ADEERN C#CCN1Cc2ccccc2C1=O 38350389 171173847 /nfs/dbraw/zinc/17/38/47/171173847.db2.gz VTBGJAQKYGLBTB-UHFFFAOYSA-N 0 0 171.199 1.276 10 30 ADEERN C=CC#Cc1ccc(C=O)o1 39061635 171173866 /nfs/dbraw/zinc/17/38/66/171173866.db2.gz YXEXRISWQWMIMT-UHFFFAOYSA-N 0 0 146.145 1.630 10 30 ADEERN CCC#CC[C@H](C)C(=O)OC 38282126 171173899 /nfs/dbraw/zinc/17/38/99/171173899.db2.gz BAWWISAPIOWGRQ-QMMMGPOBSA-N 0 0 154.209 1.599 10 30 ADEERN N#Cc1ccc2c(c1)NC(=O)CS2 82588361 171173968 /nfs/dbraw/zinc/17/39/68/171173968.db2.gz LTDRTQDXNDOKHG-UHFFFAOYSA-N 0 0 190.227 1.602 10 30 ADEERN N#CC1(c2ccccc2)CNC1 201720107 171174066 /nfs/dbraw/zinc/17/40/66/171174066.db2.gz SBDGDXRNTOXTDX-UHFFFAOYSA-N 0 0 158.204 1.051 10 30 ADEERN C#CCONC(=O)OC(C)(C)C 39094300 171174130 /nfs/dbraw/zinc/17/41/30/171174130.db2.gz XMOOXWSSDQXSJR-UHFFFAOYSA-N 0 0 171.196 1.076 10 30 ADEERN C#C[C@@H](O)COc1ccccc1 38234106 171174138 /nfs/dbraw/zinc/17/41/38/171174138.db2.gz NJISXYYDFZQCQC-SECBINFHSA-N 0 0 162.188 1.060 10 30 ADEERN C=C[C@@]1(C)CCCC1=O 38281955 171174216 /nfs/dbraw/zinc/17/42/16/171174216.db2.gz ZLOCJFXRKSRQDZ-QMMMGPOBSA-N 0 0 124.183 1.932 10 30 ADEERN CC(=O)C#CC1CCCC1 39049244 171174284 /nfs/dbraw/zinc/17/42/84/171174284.db2.gz SXIFUCHHJQLNCT-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN CC#CCNC(=O)OC(C)(C)C 38434013 171174289 /nfs/dbraw/zinc/17/42/89/171174289.db2.gz UUBGOYDWONTCQW-UHFFFAOYSA-N 0 0 169.224 1.534 10 30 ADEERN C#CCOC(=O)c1ccc(C)c(N)c1 82689229 171174602 /nfs/dbraw/zinc/17/46/02/171174602.db2.gz MWYSOYDTUNMQDU-UHFFFAOYSA-N 0 0 189.214 1.367 10 30 ADEERN C#CCOC(=O)c1cccc(NC)c1 82689211 171174670 /nfs/dbraw/zinc/17/46/70/171174670.db2.gz RWTHWUDGSMXVEY-UHFFFAOYSA-N 0 0 189.214 1.518 10 30 ADEERN CC(C)(C)C#C[C@]1(C)CO1 205371381 171174787 /nfs/dbraw/zinc/17/47/87/171174787.db2.gz JVIBKOXKFFDQRL-SECBINFHSA-N 0 0 138.210 1.825 10 30 ADEERN C#C/C=C1\C[C@@H](C(C)C)C(=O)O1 39103954 171174830 /nfs/dbraw/zinc/17/48/30/171174830.db2.gz LVGGECSCHLXJIS-QRJSTWQJSA-N 0 0 164.204 1.723 10 30 ADEERN CCOC#Cc1ccncc1 38665240 171174848 /nfs/dbraw/zinc/17/48/48/171174848.db2.gz DPFIQTXWOOWCCN-UHFFFAOYSA-N 0 0 147.177 1.427 10 30 ADEERN N#Cc1ccccc1NCc1c[nH]cn1 54763266 171174882 /nfs/dbraw/zinc/17/48/82/171174882.db2.gz YRWIGXJLDQSVSU-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN CC(=O)Nc1cccc(N)c1C#N 38540051 171175000 /nfs/dbraw/zinc/17/50/00/171175000.db2.gz YPDCUZZBSRDCIT-UHFFFAOYSA-N 0 0 175.191 1.099 10 30 ADEERN N#Cc1ccc2ccnc(C#N)c2c1 82766629 171175011 /nfs/dbraw/zinc/17/50/11/171175011.db2.gz VGGPKZUZACWLJX-UHFFFAOYSA-N 0 0 179.182 1.978 10 30 ADEERN N#CC=C1NCCN1Cc1ccccc1 204568855 171175017 /nfs/dbraw/zinc/17/50/17/171175017.db2.gz RMJVNWCSDWHIHL-UHFFFAOYSA-N 0 0 199.257 1.814 10 30 ADEERN N#Cc1ccc2nc(C3CC3)nn2c1 82750143 171175063 /nfs/dbraw/zinc/17/50/63/171175063.db2.gz DBOITFXKRVFFSY-UHFFFAOYSA-N 0 0 184.202 1.478 10 30 ADEERN CC(C)=CC(=O)c1c[nH]cn1 206108729 171175073 /nfs/dbraw/zinc/17/50/73/171175073.db2.gz PIPRWGKDKKJWDI-UHFFFAOYSA-N 0 0 150.181 1.559 10 30 ADEERN CC(=O)C#Cc1ccc(F)cc1 38841434 171175095 /nfs/dbraw/zinc/17/50/95/171175095.db2.gz JFKINTDSHXHYAD-UHFFFAOYSA-N 0 0 162.163 1.766 10 30 ADEERN C#CCOC(=O)c1ccc(N)c(C)c1 82689228 171175150 /nfs/dbraw/zinc/17/51/50/171175150.db2.gz YWDNHZVORYGLAD-UHFFFAOYSA-N 0 0 189.214 1.367 10 30 ADEERN CN(C)c1nc2cc(C#N)ccc2[nH]1 82740624 171175181 /nfs/dbraw/zinc/17/51/81/171175181.db2.gz URQCTLDZEJHTJV-UHFFFAOYSA-N 0 0 186.218 1.501 10 30 ADEERN C=CCOC(=O)/C=C(/C)OC(C)=O 38642878 171175215 /nfs/dbraw/zinc/17/52/15/171175215.db2.gz PGVZCPVTJJYDTC-SREVYHEPSA-N 0 0 184.191 1.183 10 30 ADEERN N#Cc1ccc2c(C#N)nccc2c1 82766630 171175219 /nfs/dbraw/zinc/17/52/19/171175219.db2.gz MQADQUMPKGVGNM-UHFFFAOYSA-N 0 0 179.182 1.978 10 30 ADEERN C#C/C(C)=C\CCC(C)=O 39068684 171175406 /nfs/dbraw/zinc/17/54/06/171175406.db2.gz PGOOKHVUKLOAPU-VURMDHGXSA-N 0 0 136.194 1.935 10 30 ADEERN C#CCNC(=O)Oc1ccccc1 39089903 171175468 /nfs/dbraw/zinc/17/54/68/171175468.db2.gz OIBVOMMFYSNPKX-UHFFFAOYSA-N 0 0 175.187 1.408 10 30 ADEERN C#C/C=C\c1cccnc1 39051449 171175486 /nfs/dbraw/zinc/17/54/86/171175486.db2.gz YHGAMRQAGLNGPK-HYXAFXHYSA-N 0 0 129.162 1.728 10 30 ADEERN Cc1ccc(C#CN)cc1 39048974 171175488 /nfs/dbraw/zinc/17/54/88/171175488.db2.gz GFNFAQZSAXSIOU-UHFFFAOYSA-N 0 0 131.178 1.263 10 30 ADEERN C=C[C@@]1(C)C[C@@H]1C(=O)N(C)C 39064866 171175493 /nfs/dbraw/zinc/17/54/93/171175493.db2.gz WZZSMNFUMYBZTL-APPZFPTMSA-N 0 0 153.225 1.287 10 30 ADEERN COCC#Cc1cccn1C 39049733 171175495 /nfs/dbraw/zinc/17/54/95/171175495.db2.gz VXHLURWLPMFHRE-UHFFFAOYSA-N 0 0 149.193 1.023 10 30 ADEERN CC#CC(=O)NC(=O)OC(C)(C)C 39094409 171175502 /nfs/dbraw/zinc/17/55/02/171175502.db2.gz VPUGGCFSGBUHQX-UHFFFAOYSA-N 0 0 183.207 1.061 10 30 ADEERN CC#C[C@]1(O)CCC[C@@H]1C 39049319 171175522 /nfs/dbraw/zinc/17/55/22/171175522.db2.gz RWCJBTYHHIKENW-IUCAKERBSA-N 0 0 138.210 1.561 10 30 ADEERN CCCC#C[C@@H]1CCC(=O)N1 39048787 171175532 /nfs/dbraw/zinc/17/55/32/171175532.db2.gz IFSSTTCCVWCHNY-MRVPVSSYSA-N 0 0 151.209 1.069 10 30 ADEERN C=C[C@@H]1OC(=O)N(C)[C@@H]1C(C)C 39104380 171175536 /nfs/dbraw/zinc/17/55/36/171175536.db2.gz PQYJDHUQBRQCAO-JGVFFNPUSA-N 0 0 169.224 1.648 10 30 ADEERN CC#Cc1ccc(O)cc1 39049032 171175543 /nfs/dbraw/zinc/17/55/43/171175543.db2.gz UVMNSCYLLPXYPB-UHFFFAOYSA-N 0 0 132.162 1.764 10 30 ADEERN CC#C/C(C)=C\CC(C)=O 39068734 171175560 /nfs/dbraw/zinc/17/55/60/171175560.db2.gz PJSNDTKGQHHIGG-VURMDHGXSA-N 0 0 136.194 1.935 10 30 ADEERN N#CC#Cc1ccsc1 39049125 171175562 /nfs/dbraw/zinc/17/55/62/171175562.db2.gz LBTQFVWRDKGODT-UHFFFAOYSA-N 0 0 133.175 1.623 10 30 ADEERN CC#C[C@@]1(O)CCC[C@H]1C 39049324 171175565 /nfs/dbraw/zinc/17/55/65/171175565.db2.gz RWCJBTYHHIKENW-RKDXNWHRSA-N 0 0 138.210 1.561 10 30 ADEERN C=C[C@H]1O[C@@H]1C#CC1CC1 39049101 171175567 /nfs/dbraw/zinc/17/55/67/171175567.db2.gz OLPPVWSMBXNNLX-RKDXNWHRSA-N 0 0 134.178 1.353 10 30 ADEERN C#C[C@@H](C)CC(C)=O 39067025 171175568 /nfs/dbraw/zinc/17/55/68/171175568.db2.gz YDDORDUHFZIVCR-ZCFIWIBFSA-N 0 0 110.156 1.235 10 30 ADEERN CC#Cc1ncccc1O 39049106 171175570 /nfs/dbraw/zinc/17/55/70/171175570.db2.gz HIVSSDUNFRKDPB-UHFFFAOYSA-N 0 0 133.150 1.159 10 30 ADEERN C=C(C)SCC(C)=O 39068527 171175573 /nfs/dbraw/zinc/17/55/73/171175573.db2.gz JCPYTALWEPHLAY-UHFFFAOYSA-N 0 0 130.212 1.842 10 30 ADEERN CC#Cc1cccc(F)n1 39049230 171175587 /nfs/dbraw/zinc/17/55/87/171175587.db2.gz ISJHJNUOLHYAMZ-UHFFFAOYSA-N 0 0 135.141 1.592 10 30 ADEERN C=C[C@@H]1O[C@H]1C#CC1CC1 39049100 171175597 /nfs/dbraw/zinc/17/55/97/171175597.db2.gz OLPPVWSMBXNNLX-IUCAKERBSA-N 0 0 134.178 1.353 10 30 ADEERN CC#C[C@]1(C)C=C[C@H](O)CC1 39049866 171175600 /nfs/dbraw/zinc/17/56/00/171175600.db2.gz KZMPWSNTKISINH-VHSXEESVSA-N 0 0 150.221 1.727 10 30 ADEERN CC#Cc1c(C)noc1C 39049246 171175645 /nfs/dbraw/zinc/17/56/45/171175645.db2.gz YCUHSIMGGPRQRM-UHFFFAOYSA-N 0 0 135.166 1.663 10 30 ADEERN C#Cc1ccsc1C#C 39049037 171175657 /nfs/dbraw/zinc/17/56/57/171175657.db2.gz SIDCQTFTUXXKDG-UHFFFAOYSA-N 0 0 132.187 1.711 10 30 ADEERN ClC#Cc1ccccn1 39049364 171175678 /nfs/dbraw/zinc/17/56/78/171175678.db2.gz JNQFYCDKCVJJIE-UHFFFAOYSA-N 0 0 137.569 1.629 10 30 ADEERN CCC/C=C\C#CC(C)=O 39068713 171175679 /nfs/dbraw/zinc/17/56/79/171175679.db2.gz FYWWEVCNAWLOGD-WAYWQWQTSA-N 0 0 136.194 1.935 10 30 ADEERN CC#Cc1cccc(N)c1 39048981 171175737 /nfs/dbraw/zinc/17/57/37/171175737.db2.gz KTUVWWBARHAYLK-UHFFFAOYSA-N 0 0 131.178 1.640 10 30 ADEERN CCC#Cc1ccccn1 39048973 171175738 /nfs/dbraw/zinc/17/57/38/171175738.db2.gz YUJXUXOGPOWTFO-UHFFFAOYSA-N 0 0 131.178 1.843 10 30 ADEERN C#Cc1cnc(C#C)s1 39049115 171175765 /nfs/dbraw/zinc/17/57/65/171175765.db2.gz RVXKHDZBKKJLOU-UHFFFAOYSA-N 0 0 133.175 1.106 10 30 ADEERN C=C(C)OCC(C)=O 39067321 171175774 /nfs/dbraw/zinc/17/57/74/171175774.db2.gz RHVRBSZDWDOJMZ-UHFFFAOYSA-N 0 0 114.144 1.126 10 30 ADEERN CC#C[C@@]1(O)CCC[C@@H]1C 39049320 171175781 /nfs/dbraw/zinc/17/57/81/171175781.db2.gz RWCJBTYHHIKENW-DTWKUNHWSA-N 0 0 138.210 1.561 10 30 ADEERN CC#C[C@H]1CCCCC1=O 39049268 171175783 /nfs/dbraw/zinc/17/57/83/171175783.db2.gz BKWFMKPKDPCJMK-QMMMGPOBSA-N 0 0 136.194 1.769 10 30 ADEERN CC#CCOC(=O)c1ccccc1N 39083406 171175791 /nfs/dbraw/zinc/17/57/91/171175791.db2.gz WVLRDRBFIGUDNH-UHFFFAOYSA-N 0 0 189.214 1.449 10 30 ADEERN CC#Cc1ccc(C(N)=O)cc1 39065328 171175798 /nfs/dbraw/zinc/17/57/98/171175798.db2.gz UNIQWZSUTRFPBE-UHFFFAOYSA-N 0 0 159.188 1.157 10 30 ADEERN CC#Cc1ccc(C)nc1 39048978 171175800 /nfs/dbraw/zinc/17/58/00/171175800.db2.gz QBSAXINXVARNBL-UHFFFAOYSA-N 0 0 131.178 1.761 10 30 ADEERN C=CC#C[C@H]1C=CC[C@H]1CO 39049699 171175804 /nfs/dbraw/zinc/17/58/04/171175804.db2.gz YACDXBHERLIZRJ-UWVGGRQHSA-N 0 0 148.205 1.360 10 30 ADEERN C=C[C@H]1O[C@H]1c1ccccn1 39051743 171175808 /nfs/dbraw/zinc/17/58/08/171175808.db2.gz KQZCYCFEWMAJBR-BDAKNGLRSA-N 0 0 147.177 1.708 10 30 ADEERN C=C(C)Oc1ccccn1 39051883 171175812 /nfs/dbraw/zinc/17/58/12/171175812.db2.gz SSPLZOKBSNBPJM-UHFFFAOYSA-N 0 0 135.166 1.994 10 30 ADEERN CCCC#C[C@H]1CCC(=O)N1 39048788 171175826 /nfs/dbraw/zinc/17/58/26/171175826.db2.gz IFSSTTCCVWCHNY-QMMMGPOBSA-N 0 0 151.209 1.069 10 30 ADEERN C=CCC#CCCC(C)=O 39068723 171175844 /nfs/dbraw/zinc/17/58/44/171175844.db2.gz YFVPCRSIXDSVBD-UHFFFAOYSA-N 0 0 136.194 1.935 10 30 ADEERN C#C/C(C)=C\CC(C)=O 39068073 171175852 /nfs/dbraw/zinc/17/58/52/171175852.db2.gz CMAINFABRMJGCJ-ALCCZGGFSA-N 0 0 122.167 1.545 10 30 ADEERN C=CC#CC(C)(C)OC(N)=O 39094256 171175862 /nfs/dbraw/zinc/17/58/62/171175862.db2.gz WFHKPVUMZWNLFA-UHFFFAOYSA-N 0 0 153.181 1.050 10 30 ADEERN CC#Cc1nc(C)cc(C)n1 39052984 171175866 /nfs/dbraw/zinc/17/58/66/171175866.db2.gz GUABNYWPAXVIAO-UHFFFAOYSA-N 0 0 146.193 1.465 10 30 ADEERN C=C[C@H]1O[C@H]1c1cccnc1 39051755 171175867 /nfs/dbraw/zinc/17/58/67/171175867.db2.gz ZTMKEYXIGNYEBF-BDAKNGLRSA-N 0 0 147.177 1.708 10 30 ADEERN CC(C)(C)C#Cn1cncn1 39049749 171175871 /nfs/dbraw/zinc/17/58/71/171175871.db2.gz UXFWVEQKHWDNCW-UHFFFAOYSA-N 0 0 149.197 1.133 10 30 ADEERN C=C[C@H]1[C@@H](C(=O)OC)C1(C)C 39087855 171175873 /nfs/dbraw/zinc/17/58/73/171175873.db2.gz PCQWCTSWAZPXQR-BQBZGAKWSA-N 0 0 154.209 1.618 10 30 ADEERN CC#Cc1csc(C)n1 39049352 171175874 /nfs/dbraw/zinc/17/58/74/171175874.db2.gz MQXTXVXFOPKLQU-UHFFFAOYSA-N 0 0 137.207 1.823 10 30 ADEERN CC#C[C@]1(O)CCC[C@H]1C 39049322 171175883 /nfs/dbraw/zinc/17/58/83/171175883.db2.gz RWCJBTYHHIKENW-BDAKNGLRSA-N 0 0 138.210 1.561 10 30 ADEERN COCC#Cc1cccc(F)c1 39089091 171175887 /nfs/dbraw/zinc/17/58/87/171175887.db2.gz ZYQCFHGXHZEZQK-UHFFFAOYSA-N 0 0 164.179 1.824 10 30 ADEERN CC#Cc1cccc(C)n1 39048985 171175889 /nfs/dbraw/zinc/17/58/89/171175889.db2.gz RBBCNSJRKKHZHD-UHFFFAOYSA-N 0 0 131.178 1.761 10 30 ADEERN CC#C[C@@H]1C[C@H]1C(C)(C)O 39049421 171175893 /nfs/dbraw/zinc/17/58/93/171175893.db2.gz JJFKQVHVNUNVIU-HTQZYQBOSA-N 0 0 138.210 1.417 10 30 ADEERN CC#CC1O[C@H](C)[C@@H](C)O1 39049603 171175899 /nfs/dbraw/zinc/17/58/99/171175899.db2.gz SREVKWQBQGLONW-RNFRBKRXSA-N 0 0 140.182 1.160 10 30 ADEERN CCCC#CC1=CCC(=O)O1 39049899 171175901 /nfs/dbraw/zinc/17/59/01/171175901.db2.gz KZGSWPZEFBKUEG-UHFFFAOYSA-N 0 0 150.177 1.621 10 30 ADEERN CCCC#Cc1cncnc1 39052342 171175906 /nfs/dbraw/zinc/17/59/06/171175906.db2.gz LIDZNYAVBUGJNT-UHFFFAOYSA-N 0 0 146.193 1.628 10 30 ADEERN C=C[C@H]1O[C@@H]1c1ccccn1 39051590 171175920 /nfs/dbraw/zinc/17/59/20/171175920.db2.gz KQZCYCFEWMAJBR-RKDXNWHRSA-N 0 0 147.177 1.708 10 30 ADEERN C#CC(=C)NC(=O)OC(C)(C)C 39094243 171175922 /nfs/dbraw/zinc/17/59/22/171175922.db2.gz MECYYEKEFOBFRE-UHFFFAOYSA-N 0 0 167.208 1.658 10 30 ADEERN CC#Cc1cccc(C=O)c1 39061444 171175925 /nfs/dbraw/zinc/17/59/25/171175925.db2.gz WDXDGOZGXKJKAE-UHFFFAOYSA-N 0 0 144.173 1.871 10 30 ADEERN C=C[C@@]1(C)C[C@H]1C(=O)OC 39087241 171175927 /nfs/dbraw/zinc/17/59/27/171175927.db2.gz UMUULEHNTFEYIA-XPUUQOCRSA-N 0 0 140.182 1.372 10 30 ADEERN C=C[C@@]1(C)C[C@H]1C(=O)N(C)C 39064868 171175936 /nfs/dbraw/zinc/17/59/36/171175936.db2.gz WZZSMNFUMYBZTL-CBAPKCEASA-N 0 0 153.225 1.287 10 30 ADEERN C=C1N(C(C)=O)C(=O)OC1(C)C 39072465 171175938 /nfs/dbraw/zinc/17/59/38/171175938.db2.gz WBHFAHPVSCKONL-UHFFFAOYSA-N 0 0 169.180 1.277 10 30 ADEERN C#CC#Cc1ccc(C#N)cc1 39048769 171175941 /nfs/dbraw/zinc/17/59/41/171175941.db2.gz TUHJNNIVBQWGLS-UHFFFAOYSA-N 0 0 151.168 1.543 10 30 ADEERN CC#CC1=C(CO)CCC1 39049196 171175957 /nfs/dbraw/zinc/17/59/57/171175957.db2.gz XCCBHRALWVKLKD-UHFFFAOYSA-N 0 0 136.194 1.483 10 30 ADEERN CC#Cc1ccncc1N 39049009 171176143 /nfs/dbraw/zinc/17/61/43/171176143.db2.gz RKJCLTNQUZVXSN-UHFFFAOYSA-N 0 0 132.166 1.035 10 30 ADEERN C#Cc1cccc(OC)c1OC(C)=O 39090410 171176177 /nfs/dbraw/zinc/17/61/77/171176177.db2.gz RIRYJDMEKXIVHV-UHFFFAOYSA-N 0 0 190.198 1.602 10 30 ADEERN C#CC#Cc1cccs1 39049023 171176369 /nfs/dbraw/zinc/17/63/69/171176369.db2.gz JHYAKUSNKTUEBF-UHFFFAOYSA-N 0 0 132.187 1.733 10 30 ADEERN C#C/C=C/CCC(C)=O 39068078 171176479 /nfs/dbraw/zinc/17/64/79/171176479.db2.gz PYLNVVNSWTXXMT-SNAWJCMRSA-N 0 0 122.167 1.545 10 30 ADEERN C=C(CO)c1cccc(F)c1 39088502 171176499 /nfs/dbraw/zinc/17/64/99/171176499.db2.gz GAANYUMMRCXWKT-UHFFFAOYSA-N 0 0 152.168 1.831 10 30 ADEERN C#Cc1cccnc1C#C 39048863 171176533 /nfs/dbraw/zinc/17/65/33/171176533.db2.gz MICZGSDPOZUBDZ-UHFFFAOYSA-N 0 0 127.146 1.044 10 30 ADEERN CC(C)(C)C#CC1(O)CC1 39049368 171176916 /nfs/dbraw/zinc/17/69/16/171176916.db2.gz KPHBXRITBATCDF-UHFFFAOYSA-N 0 0 138.210 1.561 10 30 ADEERN C#C[C@@H](NC(C)=O)c1ccccc1C 38950326 171176977 /nfs/dbraw/zinc/17/69/77/171176977.db2.gz HNDMCTRQLIDLIK-GFCCVEGCSA-N 0 0 187.242 1.805 10 30 ADEERN CCC#CC1(C(=O)OC)CC1 39087751 171176985 /nfs/dbraw/zinc/17/69/85/171176985.db2.gz ZNRGKVPHPQHXNO-UHFFFAOYSA-N 0 0 152.193 1.353 10 30 ADEERN CCOC#Cc1cccnc1 39049671 171177021 /nfs/dbraw/zinc/17/70/21/171177021.db2.gz QPKVKKUAPPKUDR-UHFFFAOYSA-N 0 0 147.177 1.427 10 30 ADEERN C=CCC=C=CC(C)=O 39068072 171177074 /nfs/dbraw/zinc/17/70/74/171177074.db2.gz GNJNLPOUDJLWMI-UHFFFAOYSA-N 0 0 122.167 1.545 10 30 ADEERN CC#C[C@@H]1CCCCC1=O 39049266 171177078 /nfs/dbraw/zinc/17/70/78/171177078.db2.gz BKWFMKPKDPCJMK-MRVPVSSYSA-N 0 0 136.194 1.769 10 30 ADEERN C#C/C=C/c1ccccn1 39051565 171177098 /nfs/dbraw/zinc/17/70/98/171177098.db2.gz LRKXULCRSQBKSY-ZZXKWVIFSA-N 0 0 129.162 1.728 10 30 ADEERN C#C[C@@H](O)c1ccc(O)cc1 39059113 171177100 /nfs/dbraw/zinc/17/71/00/171177100.db2.gz IQGRDOOZCQXVIC-SECBINFHSA-N 0 0 148.161 1.059 10 30 ADEERN C#CC#Cc1cccnc1 39048840 171177101 /nfs/dbraw/zinc/17/71/01/171177101.db2.gz MQDIEZLSNHQGRV-UHFFFAOYSA-N 0 0 127.146 1.066 10 30 ADEERN C#C[C@@H](C)OC(=O)c1ccccc1N 39083438 171177121 /nfs/dbraw/zinc/17/71/21/171177121.db2.gz GRHFTRSRFDUKGL-MRVPVSSYSA-N 0 0 189.214 1.447 10 30 ADEERN C#Cc1ccccc1C(=O)NC 39065381 171177196 /nfs/dbraw/zinc/17/71/96/171177196.db2.gz YHWZIQBCFNNEJG-UHFFFAOYSA-N 0 0 159.188 1.028 10 30 ADEERN C=C[C@@]1(C(C)=O)CCCC[C@@H]1O 39072394 171177232 /nfs/dbraw/zinc/17/72/32/171177232.db2.gz WMORTUOIMFRVTC-UWVGGRQHSA-N 0 0 168.236 1.683 10 30 ADEERN CCC#CCC(C)=O 39066986 171177263 /nfs/dbraw/zinc/17/72/63/171177263.db2.gz OFFUFZKTFCPSKA-UHFFFAOYSA-N 0 0 110.156 1.379 10 30 ADEERN C=C(C)[C@@H](OCC)C(C)=O 39069204 171177341 /nfs/dbraw/zinc/17/73/41/171177341.db2.gz WJIDXBYNTHNCQG-MRVPVSSYSA-N 0 0 142.198 1.557 10 30 ADEERN CCC#C[C@@H]1CCC[C@H]1O 39049424 171177378 /nfs/dbraw/zinc/17/73/78/171177378.db2.gz CFFBDZNWWWSDQM-RKDXNWHRSA-N 0 0 138.210 1.561 10 30 ADEERN C=C[C@H]1O[C@H]1C#CC1CC1 39049099 171177478 /nfs/dbraw/zinc/17/74/78/171177478.db2.gz OLPPVWSMBXNNLX-BDAKNGLRSA-N 0 0 134.178 1.353 10 30 ADEERN N#Cc1nccn1COC1CCCC1 307197717 171177740 /nfs/dbraw/zinc/17/77/40/171177740.db2.gz SCWILPQIBLGALR-UHFFFAOYSA-N 0 0 191.234 1.671 10 30 ADEERN C=C[C@@H]1[C@@H](C(=O)OC)C1(C)C 39087854 171177915 /nfs/dbraw/zinc/17/79/15/171177915.db2.gz PCQWCTSWAZPXQR-RQJHMYQMSA-N 0 0 154.209 1.618 10 30 ADEERN CC(=O)C#CC1=CCCC1 39049112 171177940 /nfs/dbraw/zinc/17/79/40/171177940.db2.gz TZTBJRVEUPSBPY-UHFFFAOYSA-N 0 0 134.178 1.689 10 30 ADEERN CC#CCCC(C)=O 39067048 171178629 /nfs/dbraw/zinc/17/86/29/171178629.db2.gz BYAFLXZJJBQDEU-UHFFFAOYSA-N 0 0 110.156 1.379 10 30 ADEERN N#Cc1nccn1CC1CC(F)(F)C1 307252117 171178763 /nfs/dbraw/zinc/17/87/63/171178763.db2.gz RLZYBOCYPDSAIU-UHFFFAOYSA-N 0 0 197.188 1.800 10 30 ADEERN N#Cc1ccc2c(c1)N=CC2=O 211871512 171179558 /nfs/dbraw/zinc/17/95/58/171179558.db2.gz DUAJKMONGLOHHF-UHFFFAOYSA-N 0 0 156.144 1.457 10 30 ADEERN N#Cc1ccccc1CN1CCCO1 307617466 171179730 /nfs/dbraw/zinc/17/97/30/171179730.db2.gz ROWDHTJGOWRIPA-UHFFFAOYSA-N 0 0 188.230 1.696 10 30 ADEERN N#Cc1ccc2ccc(=O)cc-2[nH]1 83271401 171180149 /nfs/dbraw/zinc/18/01/49/171180149.db2.gz FVRLTHOTTYYZOJ-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#Cc1nc2cc(O)ccc2o1 83269372 171180151 /nfs/dbraw/zinc/18/01/51/171180151.db2.gz FOQGBRQYFNNCBY-UHFFFAOYSA-N 0 0 160.132 1.405 10 30 ADEERN N#Cc1ccc2c(c1)OCCC2 83269326 171180273 /nfs/dbraw/zinc/18/02/73/171180273.db2.gz WVLLKNKYEIIYRG-UHFFFAOYSA-N 0 0 159.188 1.883 10 30 ADEERN N#Cc1nc2cc(F)ccc2o1 83269504 171180419 /nfs/dbraw/zinc/18/04/19/171180419.db2.gz HPAHAFLIAVQNRD-UHFFFAOYSA-N 0 0 162.123 1.839 10 30 ADEERN N#Cc1c(N)sc2c1CCS2 83251419 171180484 /nfs/dbraw/zinc/18/04/84/171180484.db2.gz DVDOQFNRNYTPBX-UHFFFAOYSA-N 0 0 182.273 1.850 10 30 ADEERN N#Cc1nsc2ccc(N)cc12 83272332 171180490 /nfs/dbraw/zinc/18/04/90/171180490.db2.gz ONVRLGOSFJIVBH-UHFFFAOYSA-N 0 0 175.216 1.750 10 30 ADEERN N#CCC(=O)Nc1ccc(CO)cc1 83341528 171180790 /nfs/dbraw/zinc/18/07/90/171180790.db2.gz QHHGXYLEQIZNSN-UHFFFAOYSA-N 0 0 190.202 1.031 10 30 ADEERN NC(=S)CC1(CS)CC1 83339727 171180839 /nfs/dbraw/zinc/18/08/39/171180839.db2.gz VKOWRIXKUIMKOB-UHFFFAOYSA-N 0 0 161.295 1.373 10 30 ADEERN CC#Cc1nc(C)c(CCO)s1 83340655 171181000 /nfs/dbraw/zinc/18/10/00/171181000.db2.gz QNUJFAYDOIMXTP-UHFFFAOYSA-N 0 0 181.260 1.358 10 30 ADEERN N#Cc1ccccc1CC(N)=S 83340285 171181033 /nfs/dbraw/zinc/18/10/33/171181033.db2.gz YJIFYAJWMHBVDZ-UHFFFAOYSA-N 0 0 176.244 1.387 10 30 ADEERN CC#Cc1nnc([C@H](N)CCC)o1 83340401 171181092 /nfs/dbraw/zinc/18/10/92/171181092.db2.gz ZMISIPFEPJHQND-SSDOTTSWSA-N 0 0 179.223 1.241 10 30 ADEERN N#CCC(=O)Nc1cccc(F)n1 83340364 171181123 /nfs/dbraw/zinc/18/11/23/171181123.db2.gz FMLLKFXXWNLSQT-UHFFFAOYSA-N 0 0 179.154 1.073 10 30 ADEERN CC#Cc1nnc([C@@H](N)C(C)C)o1 83340399 171181219 /nfs/dbraw/zinc/18/12/19/171181219.db2.gz GGZWKXFSQSHGMG-QMMMGPOBSA-N 0 0 179.223 1.097 10 30 ADEERN C=C[C@@H]1O[C@H]1c1cccnc1 39051757 171181237 /nfs/dbraw/zinc/18/12/37/171181237.db2.gz ZTMKEYXIGNYEBF-IUCAKERBSA-N 0 0 147.177 1.708 10 30 ADEERN N#CCC(=O)Nc1cccc(Cl)n1 83342436 171181371 /nfs/dbraw/zinc/18/13/71/171181371.db2.gz CQEJABQNPSZKAS-UHFFFAOYSA-N 0 0 195.609 1.587 10 30 ADEERN N#CCC(=O)Nc1ncccc1Cl 83342438 171181398 /nfs/dbraw/zinc/18/13/98/171181398.db2.gz QMLHQFGEVQYFLM-UHFFFAOYSA-N 0 0 195.609 1.587 10 30 ADEERN CC#Cc1nnc([C@@H](N)CC(C)C)o1 83341974 171181427 /nfs/dbraw/zinc/18/14/27/171181427.db2.gz ZEZSMQZKDCWHKE-QMMMGPOBSA-N 0 0 193.250 1.487 10 30 ADEERN N#CCC(=O)Nc1cnccc1Cl 83342437 171181485 /nfs/dbraw/zinc/18/14/85/171181485.db2.gz JVJGUAKIKNGPDF-UHFFFAOYSA-N 0 0 195.609 1.587 10 30 ADEERN C=CCCCC[C@H]1O[C@H]1CO 21989666 171181526 /nfs/dbraw/zinc/18/15/26/171181526.db2.gz PTKFEGVGRHWHBU-BDAKNGLRSA-N 0 0 156.225 1.493 10 30 ADEERN C=CCCCC[C@@H]1O[C@H]1CO 21989672 171181527 /nfs/dbraw/zinc/18/15/27/171181527.db2.gz PTKFEGVGRHWHBU-IUCAKERBSA-N 0 0 156.225 1.493 10 30 ADEERN CC#Cc1nnc([C@@H]2CCCCN2)o1 83341651 171181566 /nfs/dbraw/zinc/18/15/66/171181566.db2.gz KAHQURATBZXQGJ-QMMMGPOBSA-N 0 0 191.234 1.256 10 30 ADEERN N#Cc1ccccc1OCC(N)=S 83341776 171181602 /nfs/dbraw/zinc/18/16/02/171181602.db2.gz GXXHIRBIKHQREW-UHFFFAOYSA-N 0 0 192.243 1.223 10 30 ADEERN CC#Cc1nnc([C@H](N)C(C)(C)C)o1 83341979 171181625 /nfs/dbraw/zinc/18/16/25/171181625.db2.gz BUKWTPAWACMJDK-QMMMGPOBSA-N 0 0 193.250 1.487 10 30 ADEERN CC#Cc1nnc([C@@H](N)[C@@H](C)CC)o1 83341977 171181704 /nfs/dbraw/zinc/18/17/04/171181704.db2.gz QYTBPLXRXONUHG-CBAPKCEASA-N 0 0 193.250 1.487 10 30 ADEERN N#CCC(=O)Nc1cc(Cl)ccn1 83342439 171181822 /nfs/dbraw/zinc/18/18/22/171181822.db2.gz NGXIKVUGKCDARD-UHFFFAOYSA-N 0 0 195.609 1.587 10 30 ADEERN CC#Cc1nnc([C@H]2CCCCN2)o1 83341652 171181940 /nfs/dbraw/zinc/18/19/40/171181940.db2.gz KAHQURATBZXQGJ-MRVPVSSYSA-N 0 0 191.234 1.256 10 30 ADEERN CC#Cc1nnc([C@H](N)CC2CC2)o1 83341659 171181945 /nfs/dbraw/zinc/18/19/45/171181945.db2.gz JUMQASDARCOTRB-MRVPVSSYSA-N 0 0 191.234 1.241 10 30 ADEERN CCCCOC(=O)CCC(=O)CC#N 216649705 171181949 /nfs/dbraw/zinc/18/19/49/171181949.db2.gz FZRNOZSHVWQIEE-UHFFFAOYSA-N 0 0 197.234 1.593 10 30 ADEERN C=C[C@H]1O[C@@H]1c1cccnc1 39051759 171182172 /nfs/dbraw/zinc/18/21/72/171182172.db2.gz ZTMKEYXIGNYEBF-RKDXNWHRSA-N 0 0 147.177 1.708 10 30 ADEERN CC#C[C@@H]1OCC[C@H](C)O1 39049592 171182475 /nfs/dbraw/zinc/18/24/75/171182475.db2.gz KGHIHGIGYWMAAN-JGVFFNPUSA-N 0 0 140.182 1.161 10 30 ADEERN CC(C)C(=O)N(CC#N)C1CCCC1 57489474 171182512 /nfs/dbraw/zinc/18/25/12/171182512.db2.gz HHYQBGIWNSCMSY-UHFFFAOYSA-N 0 0 194.278 1.937 10 30 ADEERN C=C[C@@H]1OC(=O)O[C@H]1C(C)C 39103371 171182532 /nfs/dbraw/zinc/18/25/32/171182532.db2.gz YNHUTPHLBISXHK-BQBZGAKWSA-N 0 0 156.181 1.732 10 30 ADEERN C=C[C@@H]1O[C@@H]1C#CC1CC1 39049102 171182740 /nfs/dbraw/zinc/18/27/40/171182740.db2.gz OLPPVWSMBXNNLX-DTWKUNHWSA-N 0 0 134.178 1.353 10 30 ADEERN N#Cc1ccc2c(c1)OCC[C@@H]2C=O 222920367 171182787 /nfs/dbraw/zinc/18/27/87/171182787.db2.gz BSGZLDWGDBBFHH-SECBINFHSA-N 0 0 187.198 1.623 10 30 ADEERN C#CCCCn1cccc1 39078070 171182834 /nfs/dbraw/zinc/18/28/34/171182834.db2.gz JASZCLZEBUTDKV-UHFFFAOYSA-N 0 0 133.194 1.902 10 30 ADEERN N#CCCCSc1nccc(=O)[nH]1 26516583 171182893 /nfs/dbraw/zinc/18/28/93/171182893.db2.gz ABNZQAZLMATDHS-UHFFFAOYSA-N 0 0 195.247 1.166 10 30 ADEERN N#Cc1ccc2c(c1)OCC[C@H]2C=O 222920428 171182929 /nfs/dbraw/zinc/18/29/29/171182929.db2.gz BSGZLDWGDBBFHH-VIFPVBQESA-N 0 0 187.198 1.623 10 30 ADEERN C#CCCC[C@H](O)C(C)C 38995549 171182948 /nfs/dbraw/zinc/18/29/48/171182948.db2.gz GKQFAEWIEFUNGY-VIFPVBQESA-N 0 0 140.226 1.807 10 30 ADEERN COc1ccc(O)c(CC#N)c1 83593313 171183016 /nfs/dbraw/zinc/18/30/16/171183016.db2.gz PGGRKYFVUBBCCR-UHFFFAOYSA-N 0 0 163.176 1.467 10 30 ADEERN N#CCCOCCCc1ccncc1 26516420 171183122 /nfs/dbraw/zinc/18/31/22/171183122.db2.gz YVUGAPKFSXOQHX-UHFFFAOYSA-N 0 0 190.246 1.944 10 30 ADEERN N#Cc1ccc2c(c1)C[C@@H](O)CC2 222936343 171183186 /nfs/dbraw/zinc/18/31/86/171183186.db2.gz KYUNRGAZCBJFIH-NSHDSACASA-N 0 0 173.215 1.408 10 30 ADEERN C=C[C@@H]1[C@@H](C)[C@H]1C(=O)N(C)C 39064864 171183193 /nfs/dbraw/zinc/18/31/93/171183193.db2.gz RPSAOXPNFCDJJW-BWZBUEFSSA-N 0 0 153.225 1.143 10 30 ADEERN C=C[C@@]1(C)CC(=O)N1C 100226990 171183213 /nfs/dbraw/zinc/18/32/13/171183213.db2.gz HQNQXJNNLIPLLE-ZETCQYMHSA-N 0 0 125.171 1.276 10 30 ADEERN N#Cc1ccc2c(c1)C[C@H](O)CC2 222936278 171183297 /nfs/dbraw/zinc/18/32/97/171183297.db2.gz KYUNRGAZCBJFIH-LLVKDONJSA-N 0 0 173.215 1.408 10 30 ADEERN C#CC#CC#CC#C[C@H](O)/C=C/C=C/C 27555557 171183472 /nfs/dbraw/zinc/18/34/72/171183472.db2.gz ALZQZUNNRYVFFV-BREMSXGCSA-N 0 0 194.233 1.123 10 30 ADEERN CCC=CC=C=CC(C)=O 39068714 171183474 /nfs/dbraw/zinc/18/34/74/171183474.db2.gz LQQCDWWJYBKYPZ-PLNGDYQASA-N 0 0 136.194 1.935 10 30 ADEERN C=C[C@@H]1OC(CCCCC)=N[C@H]1CO 28383019 171183530 /nfs/dbraw/zinc/18/35/30/171183530.db2.gz SNSSHVAHZRRZIQ-UWVGGRQHSA-N 0 0 197.278 1.911 10 30 ADEERN C/C=C/C(=O)OCC1=CCCC1=O 29566193 171183556 /nfs/dbraw/zinc/18/35/56/171183556.db2.gz VWBLMJQSBXLUNQ-DUXPYHPUSA-N 0 0 180.203 1.395 10 30 ADEERN CC1(C#CC=O)CCCC1 39049262 171183561 /nfs/dbraw/zinc/18/35/61/171183561.db2.gz MWTPCXROIHJCMC-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN C=C(C)OC(=O)c1ccccn1 39058398 171183636 /nfs/dbraw/zinc/18/36/36/171183636.db2.gz IJRXZLCBKMBAGZ-UHFFFAOYSA-N 0 0 163.176 1.772 10 30 ADEERN C=C[C@H]1O[C@H]1c1ccncc1 39051747 171183652 /nfs/dbraw/zinc/18/36/52/171183652.db2.gz BDEUWYMKVUKIPR-BDAKNGLRSA-N 0 0 147.177 1.708 10 30 ADEERN CC#CC1(C#CC)CCCO1 39049717 171183982 /nfs/dbraw/zinc/18/39/82/171183982.db2.gz CXJGPLQSBILHEN-UHFFFAOYSA-N 0 0 148.205 1.582 10 30 ADEERN SCCOCC[NH+]1CCCC1 34160331 171184299 /nfs/dbraw/zinc/18/42/99/171184299.db2.gz TVQHVUYYCULRPW-UHFFFAOYSA-N 0 0 175.297 1.029 10 30 ADEERN N#CCCCCn1ccc(N)n1 34174830 171184365 /nfs/dbraw/zinc/18/43/65/171184365.db2.gz IIZHXMZRHOYRGH-UHFFFAOYSA-N 0 0 164.212 1.159 10 30 ADEERN N#C[C@@H]1C(=O)O[C@@H]2C=CCC[C@H]21 226455554 171184426 /nfs/dbraw/zinc/18/44/26/171184426.db2.gz MFJSLXCSPQUVAZ-BIIVOSGPSA-N 0 0 163.176 1.018 10 30 ADEERN N#CCCCOc1cccnc1 34130591 171184651 /nfs/dbraw/zinc/18/46/51/171184651.db2.gz VLJUUPMEGDYFRI-UHFFFAOYSA-N 0 0 162.192 1.764 10 30 ADEERN C#CCOC(=O)N/C=C\c1ccco1 33779326 171184677 /nfs/dbraw/zinc/18/46/77/171184677.db2.gz NEAIAKVYMMCXNL-WAYWQWQTSA-N 0 0 191.186 1.610 10 30 ADEERN N#C[C@@H]1C(=O)O[C@H]2C=CCC[C@H]21 226455562 171184705 /nfs/dbraw/zinc/18/47/05/171184705.db2.gz MFJSLXCSPQUVAZ-FXQIFTODSA-N 0 0 163.176 1.018 10 30 ADEERN CC(C)C(=O)N(CC#N)C(C)C 58518274 171184800 /nfs/dbraw/zinc/18/48/00/171184800.db2.gz BLAHPZCKQHMPKF-UHFFFAOYSA-N 0 0 168.240 1.403 10 30 ADEERN N#Cc1ncccc1C[NH2+]CC1CC1 61656802 171184914 /nfs/dbraw/zinc/18/49/14/171184914.db2.gz KSZKHSPLSKUXQE-UHFFFAOYSA-N 0 0 187.246 1.453 10 30 ADEERN N#CCC(=O)OCCc1ccccc1 34437590 171184967 /nfs/dbraw/zinc/18/49/67/171184967.db2.gz NZMIRLKHMFERSX-UHFFFAOYSA-N 0 0 189.214 1.686 10 30 ADEERN C=CCOC(=O)N1CCC(CO)CC1 34473306 171185034 /nfs/dbraw/zinc/18/50/34/171185034.db2.gz RIVJMIOJYJZKQC-UHFFFAOYSA-N 0 0 199.250 1.013 10 30 ADEERN CCO/C=C/C(=O)c1cccnc1 59633522 171185080 /nfs/dbraw/zinc/18/50/80/171185080.db2.gz LGMAYGBRHZXXJX-FNORWQNLSA-N 0 0 177.203 1.815 10 30 ADEERN CC(C)CC(=O)N(CC#N)C(C)C 58520069 171185245 /nfs/dbraw/zinc/18/52/45/171185245.db2.gz WRGMHXQYXRFKLN-UHFFFAOYSA-N 0 0 182.267 1.793 10 30 ADEERN SCCCCSc1nc[nH]n1 33975339 171185255 /nfs/dbraw/zinc/18/52/55/171185255.db2.gz BOZVKMQEQQAEJC-UHFFFAOYSA-N 0 0 189.309 1.607 10 30 ADEERN C#CCCNC(=O)/C=C\c1ccco1 97607901 171185598 /nfs/dbraw/zinc/18/55/98/171185598.db2.gz RLIVMOOVDCPDKU-SREVYHEPSA-N 0 0 189.214 1.432 10 30 ADEERN C#C/C=C1\C[C@H](C(C)C)C(=O)O1 39103955 171185666 /nfs/dbraw/zinc/18/56/66/171185666.db2.gz LVGGECSCHLXJIS-WHXYTISESA-N 0 0 164.204 1.723 10 30 ADEERN N#CC#Cc1cccs1 39049127 171185781 /nfs/dbraw/zinc/18/57/81/171185781.db2.gz WAAOEURBCIITHE-UHFFFAOYSA-N 0 0 133.175 1.623 10 30 ADEERN C/C=C\C#CC#C/C=C\CO 96328459 171185975 /nfs/dbraw/zinc/18/59/75/171185975.db2.gz ONZYQGMNWZGRPO-FUOWLQLWSA-N 0 0 146.189 1.118 10 30 ADEERN C#CCCNC(=O)/C=C\c1ccccc1 97607902 171186022 /nfs/dbraw/zinc/18/60/22/171186022.db2.gz YUIQVKCDEDAXDO-KTKRTIGZSA-N 0 0 199.253 1.839 10 30 ADEERN C#C[C@@H](C)OCC#CCC 238175170 171186500 /nfs/dbraw/zinc/18/65/00/171186500.db2.gz SJVPVHWWZPGIIT-SECBINFHSA-N 0 0 136.194 1.438 10 30 ADEERN CC(=O)OC(C)(CC#N)CC#N 238132456 171186658 /nfs/dbraw/zinc/18/66/58/171186658.db2.gz NZJFZVIDIAMRGN-UHFFFAOYSA-N 0 0 166.180 1.136 10 30 ADEERN N#Cc1cccc(-c2ccccn2)[n+]1[O-] 238809350 171186679 /nfs/dbraw/zinc/18/66/79/171186679.db2.gz QKMIUARQCGILCC-UHFFFAOYSA-N 0 0 197.197 1.254 10 30 ADEERN C#CCCCc1ncccn1 39052559 171187014 /nfs/dbraw/zinc/18/70/14/171187014.db2.gz UVIODMSOHRUNRK-UHFFFAOYSA-N 0 0 146.193 1.433 10 30 ADEERN C=C[C@@H]1O[C@H]1c1ccccn1 39051745 171187043 /nfs/dbraw/zinc/18/70/43/171187043.db2.gz KQZCYCFEWMAJBR-IUCAKERBSA-N 0 0 147.177 1.708 10 30 ADEERN CC#Cc1ccccc1C=O 39061402 171187112 /nfs/dbraw/zinc/18/71/12/171187112.db2.gz XRLAHDHMINYOJS-UHFFFAOYSA-N 0 0 144.173 1.871 10 30 ADEERN CC(=O)C=C=CC(C)C 39068135 171187218 /nfs/dbraw/zinc/18/72/18/171187218.db2.gz FBCWWQPKEBOSEN-UHFFFAOYSA-N 0 0 124.183 1.625 10 30 ADEERN CC#CC1(OC(N)=O)CCCCC1 39094505 171187565 /nfs/dbraw/zinc/18/75/65/171187565.db2.gz ULINNLXVCJEAER-UHFFFAOYSA-N 0 0 181.235 1.808 10 30 ADEERN C=C[C@@H]1O[C@H]1c1ccncc1 39051749 171187589 /nfs/dbraw/zinc/18/75/89/171187589.db2.gz BDEUWYMKVUKIPR-IUCAKERBSA-N 0 0 147.177 1.708 10 30 ADEERN C=CC#CCCCC(C)=O 39068693 171187648 /nfs/dbraw/zinc/18/76/48/171187648.db2.gz BVOLSLQXGQYQCI-UHFFFAOYSA-N 0 0 136.194 1.935 10 30 ADEERN CC=Nc1cccnc1 255973919 171187789 /nfs/dbraw/zinc/18/77/89/171187789.db2.gz GHDVZCZPGIGEIR-UHFFFAOYSA-N 0 0 120.155 1.804 10 30 ADEERN C#Cc1ccncc1NC(C)=O 299890126 171187986 /nfs/dbraw/zinc/18/79/86/171187986.db2.gz UOXPOLGETXSIDC-UHFFFAOYSA-N 0 0 160.176 1.021 10 30 ADEERN N#Cc1cccc(-c2cnc(N)o2)c1 299889912 171188057 /nfs/dbraw/zinc/18/80/57/171188057.db2.gz QTIYFSWIMIGOHD-UHFFFAOYSA-N 0 0 185.186 1.795 10 30 ADEERN C#Cc1cccc([C@H](C)NC(C)=O)n1 39125904 171188656 /nfs/dbraw/zinc/18/86/56/171188656.db2.gz ZMGFUPZTDYFXBF-QMMMGPOBSA-N 0 0 188.230 1.260 10 30 ADEERN C=C[C@@H]1O[C@@H]1c1ccncc1 39051753 171188663 /nfs/dbraw/zinc/18/86/63/171188663.db2.gz BDEUWYMKVUKIPR-DTWKUNHWSA-N 0 0 147.177 1.708 10 30 ADEERN CC#CC[C@@H](O)CCC 39234771 171188673 /nfs/dbraw/zinc/18/86/73/171188673.db2.gz WKNUWAGWZSWIBS-QMMMGPOBSA-N 0 0 126.199 1.561 10 30 ADEERN C=C(Br)CN1CCC1 39326060 171188697 /nfs/dbraw/zinc/18/86/97/171188697.db2.gz ULEUXGQIUWIAKF-UHFFFAOYSA-N 0 0 176.057 1.601 10 30 ADEERN C#C[C@@H](O)c1ccccc1NC(C)=O 39128706 171188716 /nfs/dbraw/zinc/18/87/16/171188716.db2.gz UTHSITQLWKRGCX-LLVKDONJSA-N 0 0 189.214 1.312 10 30 ADEERN C=C[C@H]1O[C@@H]1c1ccncc1 39051751 171188728 /nfs/dbraw/zinc/18/87/28/171188728.db2.gz BDEUWYMKVUKIPR-RKDXNWHRSA-N 0 0 147.177 1.708 10 30 ADEERN C#CCCC[C@@H](O)C(C)C 38995548 171188735 /nfs/dbraw/zinc/18/87/35/171188735.db2.gz GKQFAEWIEFUNGY-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN C#Cc1cccc([C@@H](C)NC(C)=O)n1 39125905 171188756 /nfs/dbraw/zinc/18/87/56/171188756.db2.gz ZMGFUPZTDYFXBF-MRVPVSSYSA-N 0 0 188.230 1.260 10 30 ADEERN C#C[C@@H](O)c1ccc(NC(C)=O)cc1 39126328 171188767 /nfs/dbraw/zinc/18/87/67/171188767.db2.gz UNJWVVJSFUIFBQ-LLVKDONJSA-N 0 0 189.214 1.312 10 30 ADEERN C=C[C@H]1[C@H](C(=O)OC)C1(C)C 39087841 171188769 /nfs/dbraw/zinc/18/87/69/171188769.db2.gz PCQWCTSWAZPXQR-NKWVEPMBSA-N 0 0 154.209 1.618 10 30 ADEERN C=CCOC(=O)C1=CC=CC1 39087611 171188773 /nfs/dbraw/zinc/18/87/73/171188773.db2.gz HWEIXFXJMMTYEB-UHFFFAOYSA-N 0 0 150.177 1.602 10 30 ADEERN C#CCN1CCc2ccccc2C1=O 39377671 171188774 /nfs/dbraw/zinc/18/87/74/171188774.db2.gz WFXGGRBBJFPTOE-UHFFFAOYSA-N 0 0 185.226 1.318 10 30 ADEERN C#C[C@@H](C#CC(=C)C)N(C)C 39079711 171188797 /nfs/dbraw/zinc/18/87/97/171188797.db2.gz QTKIWKQGKQAVEE-JTQLQIEISA-N 0 0 147.221 1.129 10 30 ADEERN C#C[C@@H](O)c1ccc(C=O)cc1 39060522 171188804 /nfs/dbraw/zinc/18/88/04/171188804.db2.gz NMMBVNXSEIEVPD-SNVBAGLBSA-N 0 0 160.172 1.166 10 30 ADEERN C#CCOCc1ccccn1 39051631 171188807 /nfs/dbraw/zinc/18/88/07/171188807.db2.gz SARODUYVSSRFNG-UHFFFAOYSA-N 0 0 147.177 1.231 10 30 ADEERN CC#C[C@@H]1OCC[C@@H](C)O1 39049595 171188812 /nfs/dbraw/zinc/18/88/12/171188812.db2.gz KGHIHGIGYWMAAN-HTQZYQBOSA-N 0 0 140.182 1.161 10 30 ADEERN C#C[C@@H](NC(C)=O)c1ccc(C)cc1 39126174 171188818 /nfs/dbraw/zinc/18/88/18/171188818.db2.gz IIKRHBSMMJMBTF-GFCCVEGCSA-N 0 0 187.242 1.805 10 30 ADEERN C=C(C)[C@@H]1CC(=O)C(C)(C)[C@H](O)C1 104840513 171188855 /nfs/dbraw/zinc/18/88/55/171188855.db2.gz QCUPIJNDKSLNAB-DTWKUNHWSA-N 0 0 182.263 1.929 10 30 ADEERN CC#Cc1ccc(C=O)cc1 39061410 171188866 /nfs/dbraw/zinc/18/88/66/171188866.db2.gz HOXIWRKYHHMITK-UHFFFAOYSA-N 0 0 144.173 1.871 10 30 ADEERN C=C[C@@H]1[C@H](C)[C@H]1C(=O)N(C)C 39064865 171188876 /nfs/dbraw/zinc/18/88/76/171188876.db2.gz RPSAOXPNFCDJJW-XLPZGREQSA-N 0 0 153.225 1.143 10 30 ADEERN C#Cc1ccccc1C(C)(C)O 39120330 171188878 /nfs/dbraw/zinc/18/88/78/171188878.db2.gz WLMKQTAFMZCXFD-UHFFFAOYSA-N 0 0 160.216 1.895 10 30 ADEERN CC#C[C@@]12CCC[C@@H]1O2 39128790 171188893 /nfs/dbraw/zinc/18/88/93/171188893.db2.gz DDZKVKBMVYNBQH-JGVFFNPUSA-N 0 0 122.167 1.331 10 30 ADEERN CC(=O)C#Cc1ccco1 39068679 171188897 /nfs/dbraw/zinc/18/88/97/171188897.db2.gz JNMMBOPUYUSUND-UHFFFAOYSA-N 0 0 134.134 1.220 10 30 ADEERN C#C[C@@H](O)CCC(C)C 39338655 171188905 /nfs/dbraw/zinc/18/89/05/171188905.db2.gz LPQDXVNLIUZKKH-MRVPVSSYSA-N 0 0 126.199 1.417 10 30 ADEERN C#Cc1ccn(C)c1 39220845 171188908 /nfs/dbraw/zinc/18/89/08/171188908.db2.gz YRRQLGAMKNQUIQ-UHFFFAOYSA-N 0 0 105.140 1.006 10 30 ADEERN C=C(CSC)C(=O)OCC 39233464 171188916 /nfs/dbraw/zinc/18/89/16/171188916.db2.gz OMVADKRAXBDRAI-UHFFFAOYSA-N 0 0 160.238 1.469 10 30 ADEERN CC#Cc1ccc(C)cn1 39048976 171188929 /nfs/dbraw/zinc/18/89/29/171188929.db2.gz QYZSMHGIZGSKME-UHFFFAOYSA-N 0 0 131.178 1.761 10 30 ADEERN C=C(C)[C@@H]1CC(=O)C(C)(C)[C@@H](O)C1 104840506 171188933 /nfs/dbraw/zinc/18/89/33/171188933.db2.gz QCUPIJNDKSLNAB-IUCAKERBSA-N 0 0 182.263 1.929 10 30 ADEERN C=C=CC(=O)c1nccs1 39134680 171188934 /nfs/dbraw/zinc/18/89/34/171188934.db2.gz YFVQOXSKJRAYRI-UHFFFAOYSA-N 0 0 151.190 1.349 10 30 ADEERN C#C[C@@H](NC(C)=O)c1cccc(C)c1 38996297 171188947 /nfs/dbraw/zinc/18/89/47/171188947.db2.gz AUPVBILMLZZDHB-GFCCVEGCSA-N 0 0 187.242 1.805 10 30 ADEERN CC#Cc1cc(C)nc(C)n1 39052983 171188956 /nfs/dbraw/zinc/18/89/56/171188956.db2.gz CBSCBNBWTLJLCJ-UHFFFAOYSA-N 0 0 146.193 1.465 10 30 ADEERN CC#CC[C@@H]1CCC(=O)[C@@H]1C(=O)OC 39112373 171188960 /nfs/dbraw/zinc/18/89/60/171188960.db2.gz GBPMEIWEFLISFF-PSASIEDQSA-N 0 0 194.230 1.168 10 30 ADEERN C=CC(=C)C1(C(=O)OC)CC1 39087679 171188964 /nfs/dbraw/zinc/18/89/64/171188964.db2.gz RJZNUFZFJKYHHM-UHFFFAOYSA-N 0 0 152.193 1.682 10 30 ADEERN C=C(C)[C@@H](O)CCC 39347441 171188965 /nfs/dbraw/zinc/18/89/65/171188965.db2.gz VHLLCOCFRFQGNI-ZETCQYMHSA-N 0 0 114.188 1.724 10 30 ADEERN C=C(C)C#CC1(O)CCCC1 38915959 171188969 /nfs/dbraw/zinc/18/89/69/171188969.db2.gz DSIYFSRSALEPGH-UHFFFAOYSA-N 0 0 150.221 1.871 10 30 ADEERN C#Cc1ccccc1CON 39120332 171188970 /nfs/dbraw/zinc/18/89/70/171188970.db2.gz UQFYEUWCELWLLS-UHFFFAOYSA-N 0 0 147.177 1.058 10 30 ADEERN C=CCOC(=O)Nc1nccs1 39123787 171188974 /nfs/dbraw/zinc/18/89/74/171188974.db2.gz PABVWNRPCPJFBA-UHFFFAOYSA-N 0 0 184.220 1.878 10 30 ADEERN C#C[C@@H](O)c1csc(C)n1 39134704 171188997 /nfs/dbraw/zinc/18/89/97/171188997.db2.gz 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MGQCCCNEWVULDO-UHFFFAOYSA-N 0 0 158.204 1.163 10 30 ADEERN CCC#CCNC(=O)c1ccccc1 39126060 171189072 /nfs/dbraw/zinc/18/90/72/171189072.db2.gz VXBZWZVKDFWPDU-UHFFFAOYSA-N 0 0 187.242 1.830 10 30 ADEERN CC#Cc1ccc([N+](=O)[O-])cc1 39133568 171189075 /nfs/dbraw/zinc/18/90/75/171189075.db2.gz WZXVLUCWGSZORJ-UHFFFAOYSA-N 0 0 161.160 1.966 10 30 ADEERN C#CCCO[C@@H](C)OCC 39414291 171189080 /nfs/dbraw/zinc/18/90/80/171189080.db2.gz JHJGLMJTIBBSSD-QMMMGPOBSA-N 0 0 142.198 1.409 10 30 ADEERN C=C[C@@](C)(O)c1ccccc1CO 39120379 171189096 /nfs/dbraw/zinc/18/90/96/171189096.db2.gz LQFFESWOMKOHHR-LLVKDONJSA-N 0 0 178.231 1.572 10 30 ADEERN C=C[C@@H]1O[C@@H]1c1cccnc1 39051760 171189113 /nfs/dbraw/zinc/18/91/13/171189113.db2.gz ZTMKEYXIGNYEBF-DTWKUNHWSA-N 0 0 147.177 1.708 10 30 ADEERN C#CCN1CCCCCCC1=O 42012012 171189235 /nfs/dbraw/zinc/18/92/35/171189235.db2.gz PWVBQBHWOTWMKX-UHFFFAOYSA-N 0 0 165.236 1.412 10 30 ADEERN CC#CCC(OCC)OCC 43502758 171189296 /nfs/dbraw/zinc/18/92/96/171189296.db2.gz UESQKNIAOHGCSU-UHFFFAOYSA-N 0 0 156.225 1.799 10 30 ADEERN C#CC[N@H+]1C[C@@H](C)OC[C@@H]1CC 42224138 171189324 /nfs/dbraw/zinc/18/93/24/171189324.db2.gz AEWQNJFTIYNWRQ-ZJUUUORDSA-N 0 0 167.252 1.119 10 30 ADEERN C#C[C@@H](O)c1cccs1 39369749 171189368 /nfs/dbraw/zinc/18/93/68/171189368.db2.gz HAKCCTKIFUQXHM-ZCFIWIBFSA-N 0 0 138.191 1.415 10 30 ADEERN C#CC[N@H+]1CCC[C@H](OCC)C1 42424580 171189384 /nfs/dbraw/zinc/18/93/84/171189384.db2.gz FXJACWHTUDYFRG-JTQLQIEISA-N 0 0 167.252 1.121 10 30 ADEERN C#CCNC(=O)Cc1ccsc1 41634868 171189441 /nfs/dbraw/zinc/18/94/41/171189441.db2.gz COBGMEBBVGWMCN-UHFFFAOYSA-N 0 0 179.244 1.040 10 30 ADEERN N#Cc1c(N)n[nH]c1C1CCCC1 39954878 171189456 /nfs/dbraw/zinc/18/94/56/171189456.db2.gz VVOAPSWKQKZICX-UHFFFAOYSA-N 0 0 176.223 1.521 10 30 ADEERN C#CC[N@H+]1C[C@H](C)OC[C@@H]1CC 42224140 171189519 /nfs/dbraw/zinc/18/95/19/171189519.db2.gz AEWQNJFTIYNWRQ-UWVGGRQHSA-N 0 0 167.252 1.119 10 30 ADEERN C#CCNC(=O)OCC(C)C 41634799 171189551 /nfs/dbraw/zinc/18/95/51/171189551.db2.gz XKNLVGUMBDFSEY-UHFFFAOYSA-N 0 0 155.197 1.002 10 30 ADEERN C#CC[N@H+]1C[C@H](C)OC[C@H]1CC 42224139 171189560 /nfs/dbraw/zinc/18/95/60/171189560.db2.gz AEWQNJFTIYNWRQ-VHSXEESVSA-N 0 0 167.252 1.119 10 30 ADEERN C#CC[N@H+]1CCC[C@@H](OCC)C1 42424579 171189563 /nfs/dbraw/zinc/18/95/63/171189563.db2.gz FXJACWHTUDYFRG-SNVBAGLBSA-N 0 0 167.252 1.121 10 30 ADEERN C#CC[N@H+]1C[C@@H](C)OC[C@H]1CC 42224137 171189577 /nfs/dbraw/zinc/18/95/77/171189577.db2.gz AEWQNJFTIYNWRQ-NXEZZACHSA-N 0 0 167.252 1.119 10 30 ADEERN C=C(COC)c1ccc(N)cc1 39416859 171189588 /nfs/dbraw/zinc/18/95/88/171189588.db2.gz DSIDTZNCGXIHOK-UHFFFAOYSA-N 0 0 163.220 1.928 10 30 ADEERN C=C(C)[C@@H](O)C(C)(C)C 39347444 171189695 /nfs/dbraw/zinc/18/96/95/171189695.db2.gz WDKALHWKBIWSNZ-SSDOTTSWSA-N 0 0 128.215 1.970 10 30 ADEERN C=CCCC1OCCO1 43505114 171189715 /nfs/dbraw/zinc/18/97/15/171189715.db2.gz XYOUWYQTPPOPPZ-UHFFFAOYSA-N 0 0 128.171 1.326 10 30 ADEERN C=C[C@@](C)(O)C1CC1 44713464 171190419 /nfs/dbraw/zinc/19/04/19/171190419.db2.gz JGQHOTLHQMUQDR-SSDOTTSWSA-N 0 0 112.172 1.333 10 30 ADEERN CC(C)(C)C(=O)Cn1cc(C#N)cn1 306207193 171190966 /nfs/dbraw/zinc/19/09/66/171190966.db2.gz QUPQRAHKXFLMME-UHFFFAOYSA-N 0 0 191.234 1.370 10 30 ADEERN N#Cc1ncccc1NCCF 306306570 171191274 /nfs/dbraw/zinc/19/12/74/171191274.db2.gz SXYMHMGRWBESLM-UHFFFAOYSA-N 0 0 165.171 1.335 10 30 ADEERN C=C[C@H]1OC(=O)N[C@@H]1C(C)C 35784115 171191546 /nfs/dbraw/zinc/19/15/46/171191546.db2.gz ZIOMABMTSSKCDC-RNFRBKRXSA-N 0 0 155.197 1.305 10 30 ADEERN N#Cc1nc(-c2ccccc2)c[nH]1 35874395 171191669 /nfs/dbraw/zinc/19/16/69/171191669.db2.gz XNFLCRWXJBVDOW-UHFFFAOYSA-N 0 0 169.187 1.948 10 30 ADEERN Cc1ccc(C#N)c(NCCF)n1 307502941 171191723 /nfs/dbraw/zinc/19/17/23/171191723.db2.gz OHZNRIIOEZEXSV-UHFFFAOYSA-N 0 0 179.198 1.643 10 30 ADEERN CC(=O)C#CCO[C@H]1CCCCO1 116107984 171191743 /nfs/dbraw/zinc/19/17/43/171191743.db2.gz HIQFRGLTBWRGKG-JTQLQIEISA-N 0 0 182.219 1.122 10 30 ADEERN CC(=O)CSc1cc(C#N)ccn1 307078577 171191866 /nfs/dbraw/zinc/19/18/66/171191866.db2.gz HATRGHZFRYRHAB-UHFFFAOYSA-N 0 0 192.243 1.634 10 30 ADEERN C=C[C@@H]1OC(=O)N[C@@H]1C(C)C 35784113 171191924 /nfs/dbraw/zinc/19/19/24/171191924.db2.gz ZIOMABMTSSKCDC-NKWVEPMBSA-N 0 0 155.197 1.305 10 30 ADEERN CC#CCn1nc(C)c(C=O)c1C 51664498 171192306 /nfs/dbraw/zinc/19/23/06/171192306.db2.gz UHJPPXPIRRQGHW-UHFFFAOYSA-N 0 0 176.219 1.336 10 30 ADEERN C#CCN1CC[NH+](C2CCCC2)CC1 48335079 171192328 /nfs/dbraw/zinc/19/23/28/171192328.db2.gz GCFOJZIKWFPEON-UHFFFAOYSA-N 0 0 192.306 1.180 10 30 ADEERN Oc1ccc(C[C@H]2CO2)cc1 118301472 171192650 /nfs/dbraw/zinc/19/26/50/171192650.db2.gz DFTIORCOZJOMGW-VIFPVBQESA-N 0 0 150.177 1.334 10 30 ADEERN CC#CC[C@@H](O)C[C@H]1CCCO1 51664753 171192846 /nfs/dbraw/zinc/19/28/46/171192846.db2.gz KIZVKRSVCXCXCN-NXEZZACHSA-N 0 0 168.236 1.330 10 30 ADEERN Oc1ccc(C[C@@H]2CO2)cc1 118301471 171192948 /nfs/dbraw/zinc/19/29/48/171192948.db2.gz DFTIORCOZJOMGW-SECBINFHSA-N 0 0 150.177 1.334 10 30 ADEERN CC#CCN1C(=O)C(=O)c2ccccc21 51663964 171192981 /nfs/dbraw/zinc/19/29/81/171192981.db2.gz FECBJGNDVFZYKS-UHFFFAOYSA-N 0 0 199.209 1.239 10 30 ADEERN CC#CCOc1ccccc1O 51664231 171193248 /nfs/dbraw/zinc/19/32/48/171193248.db2.gz KKRJBAXPLIDXML-UHFFFAOYSA-N 0 0 162.188 1.794 10 30 ADEERN CC#CC[C@@H](O)c1ccccn1 51664713 171193258 /nfs/dbraw/zinc/19/32/58/171193258.db2.gz QESUMAQUTPUXNJ-SNVBAGLBSA-N 0 0 161.204 1.528 10 30 ADEERN CC=C=CC(=O)c1ccccn1 51664536 171193380 /nfs/dbraw/zinc/19/33/80/171193380.db2.gz KIDZBEMKTUFPNE-UHFFFAOYSA-N 0 0 159.188 1.678 10 30 ADEERN CC#CCSc1ccncc1N 51663937 171193383 /nfs/dbraw/zinc/19/33/83/171193383.db2.gz RKBDENSWYRWMOH-UHFFFAOYSA-N 0 0 178.260 1.779 10 30 ADEERN CC#CC[C@@H](CC)[C@@H](C)O 51666179 171193410 /nfs/dbraw/zinc/19/34/10/171193410.db2.gz QIRSEYOGEADGLS-RKDXNWHRSA-N 0 0 140.226 1.807 10 30 ADEERN CC#CCC(=O)C[C@H]1CCCO1 51664557 171193428 /nfs/dbraw/zinc/19/34/28/171193428.db2.gz KIDKXEXVMDLWRO-SNVBAGLBSA-N 0 0 166.220 1.538 10 30 ADEERN CC#CC[C@@H](O)c1cccnc1 51664717 171193511 /nfs/dbraw/zinc/19/35/11/171193511.db2.gz IALFQLAOUAQFTO-SNVBAGLBSA-N 0 0 161.204 1.528 10 30 ADEERN CC#CC[C@@H](O)CC(F)(F)F 51664832 171193536 /nfs/dbraw/zinc/19/35/36/171193536.db2.gz COFOUTFXSXCXKN-ZCFIWIBFSA-N 0 0 166.142 1.713 10 30 ADEERN CC#CC[C@@H]1CCCC1=O 51664255 171193580 /nfs/dbraw/zinc/19/35/80/171193580.db2.gz OKUXQRKRSPKLAA-MRVPVSSYSA-N 0 0 136.194 1.769 10 30 ADEERN CC#CC[C@@H](O)CC(C)C 51664756 171193614 /nfs/dbraw/zinc/19/36/14/171193614.db2.gz ITGIKAHUIZFJHF-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN CC#CCC(=O)CCOC 51664608 171193731 /nfs/dbraw/zinc/19/37/31/171193731.db2.gz FVJDEDTVZFIKGR-UHFFFAOYSA-N 0 0 140.182 1.005 10 30 ADEERN CC#CCC(=O)C[C@@H]1CCCO1 51664555 171193749 /nfs/dbraw/zinc/19/37/49/171193749.db2.gz KIDKXEXVMDLWRO-JTQLQIEISA-N 0 0 166.220 1.538 10 30 ADEERN CC#CC[C@@H](C)C(C)=O 51664248 171193750 /nfs/dbraw/zinc/19/37/50/171193750.db2.gz FYONDBRAVSLARD-SSDOTTSWSA-N 0 0 124.183 1.625 10 30 ADEERN CC#CC[C@@H](O)c1ncccc1C 51664871 171193760 /nfs/dbraw/zinc/19/37/60/171193760.db2.gz AYRQKSXDLLHRTF-SNVBAGLBSA-N 0 0 175.231 1.837 10 30 ADEERN CC#CC[C@@H](O)C1CCCC1 51664807 171193779 /nfs/dbraw/zinc/19/37/79/171193779.db2.gz NBVGUESPQIECQP-SNVBAGLBSA-N 0 0 152.237 1.951 10 30 ADEERN CC#CC[C@@H](CC)[C@H](C)O 51666182 171193793 /nfs/dbraw/zinc/19/37/93/171193793.db2.gz QIRSEYOGEADGLS-DTWKUNHWSA-N 0 0 140.226 1.807 10 30 ADEERN CC#CC[C@@H](O)C(C)(C)C 51664790 171193815 /nfs/dbraw/zinc/19/38/15/171193815.db2.gz ATADZVNQOIHNBZ-MRVPVSSYSA-N 0 0 140.226 1.807 10 30 ADEERN CC#CCOc1cccc(N)c1 51666149 171193862 /nfs/dbraw/zinc/19/38/62/171193862.db2.gz GUXAWXLAMRLTRL-UHFFFAOYSA-N 0 0 161.204 1.671 10 30 ADEERN CC#CCOc1ccc(N)cc1 51666151 171193950 /nfs/dbraw/zinc/19/39/50/171193950.db2.gz LCLMGBQGAAJKJU-UHFFFAOYSA-N 0 0 161.204 1.671 10 30 ADEERN CC#CCC(=O)Cc1ccccn1 51664565 171194127 /nfs/dbraw/zinc/19/41/27/171194127.db2.gz MBKKNBSBACLLPU-UHFFFAOYSA-N 0 0 173.215 1.607 10 30 ADEERN CC#CC[C@@H]1CCC[C@H]1O 51666170 171194164 /nfs/dbraw/zinc/19/41/64/171194164.db2.gz HNGLVPLOUUYKSY-RKDXNWHRSA-N 0 0 138.210 1.561 10 30 ADEERN CC#CCOc1ccc(O)cc1 51664229 171194222 /nfs/dbraw/zinc/19/42/22/171194222.db2.gz KEXIKJSIMOKDKK-UHFFFAOYSA-N 0 0 162.188 1.794 10 30 ADEERN CC#CCOc1cccc(O)c1 51664233 171194232 /nfs/dbraw/zinc/19/42/32/171194232.db2.gz RSSHTBOBBBOTKP-UHFFFAOYSA-N 0 0 162.188 1.794 10 30 ADEERN CC#CCNCc1ccc(C)o1 53037307 171194315 /nfs/dbraw/zinc/19/43/15/171194315.db2.gz GLTJQNSBGSEGRR-UHFFFAOYSA-N 0 0 163.220 1.701 10 30 ADEERN OCCSCC#Cc1ccccc1 51814734 171194382 /nfs/dbraw/zinc/19/43/82/171194382.db2.gz JXLAANHACJXGPH-UHFFFAOYSA-N 0 0 192.283 1.764 10 30 ADEERN C#CCOCc1ccc(N)cc1 52855998 171194406 /nfs/dbraw/zinc/19/44/06/171194406.db2.gz RSJLAHSYTFINGN-UHFFFAOYSA-N 0 0 161.204 1.419 10 30 ADEERN CC#CCOc1ccccc1N 51666153 171194430 /nfs/dbraw/zinc/19/44/30/171194430.db2.gz QQBAZSDBFHOVIP-UHFFFAOYSA-N 0 0 161.204 1.671 10 30 ADEERN CC#CCNc1ccc2c(c1)OCO2 51663058 171194502 /nfs/dbraw/zinc/19/45/02/171194502.db2.gz QDFNYJMUQXOPSX-UHFFFAOYSA-N 0 0 189.214 1.851 10 30 ADEERN CC#CC[C@@H]1CCC[C@@H]1O 51666167 171194529 /nfs/dbraw/zinc/19/45/29/171194529.db2.gz HNGLVPLOUUYKSY-BDAKNGLRSA-N 0 0 138.210 1.561 10 30 ADEERN CC#CCn1nc(C)c(CO)c1C 51664501 171194613 /nfs/dbraw/zinc/19/46/13/171194613.db2.gz RKFALWBFIYRFJY-UHFFFAOYSA-N 0 0 178.235 1.016 10 30 ADEERN C=C(C)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O 72108810 171194825 /nfs/dbraw/zinc/19/48/25/171194825.db2.gz PFGFINDRFRTQEP-IVZWLZJFSA-N 0 0 168.236 1.251 10 30 ADEERN CC#Cc1ccncc1 72230778 171194840 /nfs/dbraw/zinc/19/48/40/171194840.db2.gz ZDDOOTTUKSSKEJ-UHFFFAOYSA-N 0 0 117.151 1.453 10 30 ADEERN C=C(C)[C@@H]1CC=C(C)[C@H](O)[C@H]1O 72109134 171194862 /nfs/dbraw/zinc/19/48/62/171194862.db2.gz PFGFINDRFRTQEP-GUBZILKMSA-N 0 0 168.236 1.251 10 30 ADEERN C=CCC#CC(OCC)OCC 72236485 171194902 /nfs/dbraw/zinc/19/49/02/171194902.db2.gz QTCUVPACHDECRW-UHFFFAOYSA-N 0 0 168.236 1.965 10 30 ADEERN C#Cc1cccc([C@@H]2CO2)c1 73633031 171194945 /nfs/dbraw/zinc/19/49/45/171194945.db2.gz XNGRWHFKQUOIKT-JTQLQIEISA-N 0 0 144.173 1.739 10 30 ADEERN CC#CC[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 70501700 171195042 /nfs/dbraw/zinc/19/50/42/171195042.db2.gz AUPXAXRUWAWODV-ZJUUUORDSA-N 0 0 195.262 1.243 10 30 ADEERN C#Cc1ccccc1OCOC 71261011 171195112 /nfs/dbraw/zinc/19/51/12/171195112.db2.gz GEJJVNIVPYPFFD-UHFFFAOYSA-N 0 0 162.188 1.651 10 30 ADEERN CC#CC[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 70501696 171195176 /nfs/dbraw/zinc/19/51/76/171195176.db2.gz AUPXAXRUWAWODV-UWVGGRQHSA-N 0 0 195.262 1.243 10 30 ADEERN C#Cc1cccc([C@H]2CO2)c1 73633033 171195265 /nfs/dbraw/zinc/19/52/65/171195265.db2.gz XNGRWHFKQUOIKT-SNVBAGLBSA-N 0 0 144.173 1.739 10 30 ADEERN C=C(C)[C@@H]1CC=C(C)[C@@H](O)[C@H]1O 72108927 171195271 /nfs/dbraw/zinc/19/52/71/171195271.db2.gz PFGFINDRFRTQEP-AEJSXWLSSA-N 0 0 168.236 1.251 10 30 ADEERN FC#Cc1ccncc1 72230856 171195285 /nfs/dbraw/zinc/19/52/85/171195285.db2.gz MJFPOHBNRAKRQF-UHFFFAOYSA-N 0 0 121.114 1.360 10 30 ADEERN C=C(C)[C@@H]1CC=C(C)[C@H](O)[C@@H]1O 72109133 171195326 /nfs/dbraw/zinc/19/53/26/171195326.db2.gz PFGFINDRFRTQEP-LPEHRKFASA-N 0 0 168.236 1.251 10 30 ADEERN CC#CC[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1 70501694 171195353 /nfs/dbraw/zinc/19/53/53/171195353.db2.gz AUPXAXRUWAWODV-VHSXEESVSA-N 0 0 195.262 1.243 10 30 ADEERN CC#CC[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 70501699 171195355 /nfs/dbraw/zinc/19/53/55/171195355.db2.gz AUPXAXRUWAWODV-NXEZZACHSA-N 0 0 195.262 1.243 10 30 ADEERN Cc1ccc(C#CC=O)cc1 75420838 171195410 /nfs/dbraw/zinc/19/54/10/171195410.db2.gz WXARMJLBTQMGRF-UHFFFAOYSA-N 0 0 144.173 1.545 10 30 ADEERN COc1ccc(OC)c(C#CC=O)c1 75420871 171195441 /nfs/dbraw/zinc/19/54/41/171195441.db2.gz BPWWLYOEGKOWHJ-UHFFFAOYSA-N 0 0 190.198 1.254 10 30 ADEERN Cc1ccccc1C#CC=O 75420850 171195477 /nfs/dbraw/zinc/19/54/77/171195477.db2.gz KMVFFSKXAFSDTF-UHFFFAOYSA-N 0 0 144.173 1.545 10 30 ADEERN CN(C)c1ccc(C#CC=O)cc1 75420843 171195831 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C/C=C/C(=O)C[C@H](O)/C=C/C 62715771 171197626 /nfs/dbraw/zinc/19/76/26/171197626.db2.gz PSOGIVLXMDCOMG-KOHOLAGQSA-N 0 0 154.209 1.459 10 30 ADEERN C=CCCC(=O)Nc1ccc(N)nc1 61680237 171197657 /nfs/dbraw/zinc/19/76/57/171197657.db2.gz TZYAKAVVLQFHMN-UHFFFAOYSA-N 0 0 191.234 1.569 10 30 ADEERN N#Cc1ccc2c(c1)NC(=O)CCO2 62520530 171197668 /nfs/dbraw/zinc/19/76/68/171197668.db2.gz GOVQSLOLCDVEGC-UHFFFAOYSA-N 0 0 188.186 1.279 10 30 ADEERN CC#CC[NH2+]Cc1ccc(C)nc1 62053057 171197670 /nfs/dbraw/zinc/19/76/70/171197670.db2.gz GLRARFILNFIMDS-UHFFFAOYSA-N 0 0 174.247 1.503 10 30 ADEERN C#C[C@@H](O)C#CC(C)(C)C 62715318 171197677 /nfs/dbraw/zinc/19/76/77/171197677.db2.gz OQYNGGCAAJJDDW-MRVPVSSYSA-N 0 0 136.194 1.030 10 30 ADEERN C=C(C)C(=O)C[C@@H](C)OC 62715478 171197866 /nfs/dbraw/zinc/19/78/66/171197866.db2.gz MHZGFFNZJFWXBO-SSDOTTSWSA-N 0 0 142.198 1.557 10 30 ADEERN N#CC1(c2nccs2)CC1 62152416 171197872 /nfs/dbraw/zinc/19/78/72/171197872.db2.gz MUENOJDTVSGNNF-UHFFFAOYSA-N 0 0 150.206 1.698 10 30 ADEERN C/C=C/C(=O)C[C@@H](O)/C=C/C 62715769 171197931 /nfs/dbraw/zinc/19/79/31/171197931.db2.gz PSOGIVLXMDCOMG-YITODHPKSA-N 0 0 154.209 1.459 10 30 ADEERN CC1(C)O[C@@]1(C)C#N 62715051 171198012 /nfs/dbraw/zinc/19/80/12/171198012.db2.gz POXGXRODIUEFBN-LURJTMIESA-N 0 0 111.144 1.077 10 30 ADEERN C#Cc1ccncc1OC 95761570 171198149 /nfs/dbraw/zinc/19/81/49/171198149.db2.gz AZGBYLUQCWWSFZ-UHFFFAOYSA-N 0 0 133.150 1.072 10 30 ADEERN C=CCCCC1(O)CCOCC1 95704566 171198248 /nfs/dbraw/zinc/19/82/48/171198248.db2.gz JXNPNKBOMWYTJG-UHFFFAOYSA-N 0 0 170.252 1.884 10 30 ADEERN C=CCCCCC[C@](C)([NH3+])C(=O)[O-] 95950108 171198259 /nfs/dbraw/zinc/19/82/59/171198259.db2.gz DRHBBJMAJLZSRN-JTQLQIEISA-N 0 0 185.267 1.925 10 30 ADEERN CC#CCCC1(O)CCOCC1 95704571 171198331 /nfs/dbraw/zinc/19/83/31/171198331.db2.gz JQVOSSFBEZFMDI-UHFFFAOYSA-N 0 0 168.236 1.331 10 30 ADEERN C=C(C)OC(=O)NCc1cccnc1 95627064 171198384 /nfs/dbraw/zinc/19/83/84/171198384.db2.gz STBDGNNQNVKGCD-UHFFFAOYSA-N 0 0 192.218 1.841 10 30 ADEERN C#CC#Cc1ccccc1 95922021 171198465 /nfs/dbraw/zinc/19/84/65/171198465.db2.gz NQLJPVLOQMPBPE-UHFFFAOYSA-N 0 0 126.158 1.671 10 30 ADEERN C=CCCCCC[C@@](C)([NH3+])C(=O)[O-] 95950107 171198468 /nfs/dbraw/zinc/19/84/68/171198468.db2.gz DRHBBJMAJLZSRN-SNVBAGLBSA-N 0 0 185.267 1.925 10 30 ADEERN CC(=O)C#CC#Cc1ccccc1 62718327 171198473 /nfs/dbraw/zinc/19/84/73/171198473.db2.gz CQJVSYSNNXVTKY-UHFFFAOYSA-N 0 0 168.195 1.631 10 30 ADEERN C=C(C)OCC1(C)COC1 95936459 171198498 /nfs/dbraw/zinc/19/84/98/171198498.db2.gz XVDSGUTUIXKBOD-UHFFFAOYSA-N 0 0 142.198 1.573 10 30 ADEERN C#CCCN(C)C(=O)OC(C)(C)C 95774746 171198507 /nfs/dbraw/zinc/19/85/07/171198507.db2.gz OVBHNSJLNFTICC-UHFFFAOYSA-N 0 0 183.251 1.877 10 30 ADEERN CCC#Cc1ccnc(Cl)n1 95917494 171198656 /nfs/dbraw/zinc/19/86/56/171198656.db2.gz UTVBRYKOPRPRQE-UHFFFAOYSA-N 0 0 166.611 1.892 10 30 ADEERN Oc1ccc(O)c(CCS)c1 96394980 171198870 /nfs/dbraw/zinc/19/88/70/171198870.db2.gz GDJXWATZTSZDAA-UHFFFAOYSA-N 0 0 170.233 1.570 10 30 ADEERN CC(C)(C)C(O)=CC=O 105879200 171198910 /nfs/dbraw/zinc/19/89/10/171198910.db2.gz WIAGNCOGJRYSJF-SNAWJCMRSA-N 0 0 128.171 1.673 10 30 ADEERN C#CCNC(=O)/C=C\c1ccc(C)o1 98053833 171198950 /nfs/dbraw/zinc/19/89/50/171198950.db2.gz LOJZJBIZTVDWDM-SREVYHEPSA-N 0 0 189.214 1.351 10 30 ADEERN N#C[C@H](N)COCc1ccccc1 65734714 171198998 /nfs/dbraw/zinc/19/89/98/171198998.db2.gz IZOAOGCQBHGHCD-JTQLQIEISA-N 0 0 176.219 1.054 10 30 in-vitro ADEERN C=C(C)C(=C)N1CCOCC1 136646747 171199159 /nfs/dbraw/zinc/19/91/59/171199159.db2.gz COQGFIGLKBPTKJ-UHFFFAOYSA-N 0 0 153.225 1.408 10 30 ADEERN CC#CC[C@H](C)C(=O)OC 98090688 171199293 /nfs/dbraw/zinc/19/92/93/171199293.db2.gz YTOIFQCQBHNAOS-ZETCQYMHSA-N 0 0 140.182 1.209 10 30 ADEERN N#Cc1c(N)oc2ccc(O)cc12 64512302 171199411 /nfs/dbraw/zinc/19/94/11/171199411.db2.gz RUCWPJYGAYGYJA-UHFFFAOYSA-N 0 0 174.159 1.592 10 30 ADEERN CCC#CC[C@@H](C)C(=O)OC 96341803 171199440 /nfs/dbraw/zinc/19/94/40/171199440.db2.gz BAWWISAPIOWGRQ-MRVPVSSYSA-N 0 0 154.209 1.599 10 30 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C=C(C)[C@@H](O)CC[C@@H](C)CCO 6036453 171205426 /nfs/dbraw/zinc/20/54/26/171205426.db2.gz HWNJNAUJFVQJRV-ZJUUUORDSA-N 0 0 172.268 1.722 10 30 ADEERN C=C[C@@](O)(C#CCl)CC 5923795 171205429 /nfs/dbraw/zinc/20/54/29/171205429.db2.gz FBIVTBYHXAWRQD-ZETCQYMHSA-N 0 0 144.601 1.513 10 30 ADEERN C=C(C)[C@@H](O)CC[C@H](C)CCO 6020646 171205450 /nfs/dbraw/zinc/20/54/50/171205450.db2.gz HWNJNAUJFVQJRV-UWVGGRQHSA-N 0 0 172.268 1.722 10 30 ADEERN C=CCCC(=O)OCCC 5835349 171205468 /nfs/dbraw/zinc/20/54/68/171205468.db2.gz CAZFANXQUXBGQQ-UHFFFAOYSA-N 0 0 142.198 1.906 10 30 ADEERN C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@H](C(N)=O)C1 6469285 171205480 /nfs/dbraw/zinc/20/54/80/171205480.db2.gz YBBQBDVPSZBVMS-XHNCKOQMSA-N 0 0 195.262 1.279 10 30 ADEERN C=CCCC(=O)OC(C)C 5760709 171205481 /nfs/dbraw/zinc/20/54/81/171205481.db2.gz DAGPKYGPLKMJEJ-UHFFFAOYSA-N 0 0 142.198 1.904 10 30 ADEERN C=CCOC(=O)COC[C@H](C)CC 5922179 171205483 /nfs/dbraw/zinc/20/54/83/171205483.db2.gz GWFJURKHPPFFMD-SECBINFHSA-N 0 0 186.251 1.778 10 30 ADEERN CC(C)(C)C#CC1OCCO1 6744604 171205484 /nfs/dbraw/zinc/20/54/84/171205484.db2.gz IVWJUDAYPSQDFQ-UHFFFAOYSA-N 0 0 154.209 1.409 10 30 ADEERN C#CC#CC#C/C=C/C=C/[C@H](C)O 6485443 171205489 /nfs/dbraw/zinc/20/54/89/171205489.db2.gz UGILDBVOYCQCCV-LTLIQVKPSA-N 0 0 170.211 1.120 10 30 ADEERN C=C(CO)C1(O)CCCCC1 104841824 171205573 /nfs/dbraw/zinc/20/55/73/171205573.db2.gz KPEODUSUMYCCHW-UHFFFAOYSA-N 0 0 156.225 1.230 10 30 ADEERN C=CCCC1C(=O)CCCC1=O 104841065 171205712 /nfs/dbraw/zinc/20/57/12/171205712.db2.gz QWTTXWVPQATZQP-UHFFFAOYSA-N 0 0 166.220 1.891 10 30 ADEERN N#Cc1nccn1C[C@@H]1CCCOC1 335897791 171205759 /nfs/dbraw/zinc/20/57/59/171205759.db2.gz JYLJYVAUFDGCHH-VIFPVBQESA-N 0 0 191.234 1.181 10 30 ADEERN CCSC#CC(F)F 8325711 171205802 /nfs/dbraw/zinc/20/58/02/171205802.db2.gz MEMXGZJZVQMSNG-UHFFFAOYSA-N 0 0 136.166 1.966 10 30 ADEERN N#Cc1nccn1C[C@H]1CCCOC1 335897790 171205862 /nfs/dbraw/zinc/20/58/62/171205862.db2.gz JYLJYVAUFDGCHH-SECBINFHSA-N 0 0 191.234 1.181 10 30 ADEERN C#C/C=C/c1ccco1 104834969 171205900 /nfs/dbraw/zinc/20/59/00/171205900.db2.gz IKVNFCOCOCBEEZ-HWKANZROSA-N 0 0 118.135 1.926 10 30 ADEERN ClC#CCl 8234382 171205941 /nfs/dbraw/zinc/20/59/41/171205941.db2.gz ZMJOVJSTYLQINE-UHFFFAOYSA-N 0 0 94.928 1.382 10 30 in-vitro ADEERN C=C(COc1ccco1)OC 104834377 171205964 /nfs/dbraw/zinc/20/59/64/171205964.db2.gz YFOINTDCJIKMLT-UHFFFAOYSA-N 0 0 154.165 1.819 10 30 ADEERN C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H](CO)C1 104841264 171206022 /nfs/dbraw/zinc/20/60/22/171206022.db2.gz DPGALJWFSHVTLY-KXUCPTDWSA-N 0 0 182.263 1.786 10 30 ADEERN N#Cc1nccn1CC(=O)C1CCC1 335852524 171206120 /nfs/dbraw/zinc/20/61/20/171206120.db2.gz NFIMYAOBBYDZLB-UHFFFAOYSA-N 0 0 189.218 1.124 10 30 ADEERN C=C[C@@]1(C(=O)OC)CCCCC1=O 104843174 171206328 /nfs/dbraw/zinc/20/63/28/171206328.db2.gz JGZILAZTAJYSLV-SNVBAGLBSA-N 0 0 182.219 1.475 10 30 ADEERN CC1(C(=O)Cn2ccnc2C#N)CC1 335782310 171206346 /nfs/dbraw/zinc/20/63/46/171206346.db2.gz PWBLJEMABNATJC-UHFFFAOYSA-N 0 0 189.218 1.124 10 30 ADEERN CC#CC#CC(=O)c1ccccc1 1531096 171206518 /nfs/dbraw/zinc/20/65/18/171206518.db2.gz RAZOKRUZEQERLH-UHFFFAOYSA-N 0 0 168.195 1.896 10 30 endogenous,in-man ADEERN C#C[C@@H](O)COCc1ccccc1 15809812 171206729 /nfs/dbraw/zinc/20/67/29/171206729.db2.gz FQFAXTLJIAUASR-LLVKDONJSA-N 0 0 176.215 1.197 10 30 ADEERN C#C/C=C/CCC(=O)OCC 15809786 171206752 /nfs/dbraw/zinc/20/67/52/171206752.db2.gz ASBNNZZOMMBNQR-AATRIKPKSA-N 0 0 152.193 1.519 10 30 ADEERN C=C(C)[C@@H]1CC(O)=C(C(C)=O)C1 519722 171207034 /nfs/dbraw/zinc/20/70/34/171207034.db2.gz DHLRZNUMMOVMSZ-DTWKUNHWSA-N 0 0 166.220 1.747 10 30 ADEERN C#CCOC(=O)NC1CCCCC1 1555669 171207156 /nfs/dbraw/zinc/20/71/56/171207156.db2.gz WSVRJGNTVGGTJW-UHFFFAOYSA-N 0 0 181.235 1.679 10 30 ADEERN CC#CCCC(=O)OCC 1732398 171207190 /nfs/dbraw/zinc/20/71/90/171207190.db2.gz WZVBZDZPAHTRES-UHFFFAOYSA-N 0 0 140.182 1.353 10 30 ADEERN C=C(Br)CNC(=O)OC 1674050 171207374 /nfs/dbraw/zinc/20/73/74/171207374.db2.gz RBYHCAGZQVOTPK-UHFFFAOYSA-N 0 0 194.028 1.251 10 30 ADEERN CC#C[C@](C)(O)CC 1663838 171207492 /nfs/dbraw/zinc/20/74/92/171207492.db2.gz VLRDHNINMBNPDK-SSDOTTSWSA-N 0 0 112.172 1.171 10 30 ADEERN C#C[C@@H](O)C(CC)CC 2390364 171207799 /nfs/dbraw/zinc/20/77/99/171207799.db2.gz OLXSSIGLMQHXHR-MRVPVSSYSA-N 0 0 126.199 1.417 10 30 ADEERN CC[NH+](CC)CC#C[C@@](C)(O)C(C)C 2485719 171207822 /nfs/dbraw/zinc/20/78/22/171207822.db2.gz GMUIZGQQPXPFGY-GFCCVEGCSA-N 0 0 197.322 1.739 10 30 ADEERN CC#C[C@@](C)(O)CC 2390313 171208045 /nfs/dbraw/zinc/20/80/45/171208045.db2.gz VLRDHNINMBNPDK-ZETCQYMHSA-N 0 0 112.172 1.171 10 30 ADEERN C=C(C)C#C[C@H](O)CC(C)C 2390341 171208066 /nfs/dbraw/zinc/20/80/66/171208066.db2.gz GFVRKRPDOMEGBI-JTQLQIEISA-N 0 0 152.237 1.973 10 30 ADEERN C=C(Br)C[NH2+]CC 2040265 171208100 /nfs/dbraw/zinc/20/81/00/171208100.db2.gz IQWLHTYWDALEGG-UHFFFAOYSA-N 0 0 164.046 1.505 10 30 ADEERN CC[NH+](CC)CC#C[C@](C)(O)C(C)C 2485718 171208117 /nfs/dbraw/zinc/20/81/17/171208117.db2.gz GMUIZGQQPXPFGY-LBPRGKRZSA-N 0 0 197.322 1.739 10 30 ADEERN CC#COCC 2390346 171208197 /nfs/dbraw/zinc/20/81/97/171208197.db2.gz AEENFMCEQQAULS-UHFFFAOYSA-N 0 0 84.118 1.004 10 30 ADEERN CC(C)C#CCCO 2507932 171208630 /nfs/dbraw/zinc/20/86/30/171208630.db2.gz XOEQKPGAZHISQQ-UHFFFAOYSA-N 0 0 112.172 1.028 10 30 ADEERN Cc1ccnc(N2CC(F)C2)c1C#N 335990079 171208889 /nfs/dbraw/zinc/20/88/89/171208889.db2.gz GYNIZELWVRWQBJ-UHFFFAOYSA-N 0 0 191.209 1.420 10 30 ADEERN N#Cc1ccc2c(c1)N(CCF)CC2 336475126 171210526 /nfs/dbraw/zinc/21/05/26/171210526.db2.gz HPYCTCNVGJGUQA-UHFFFAOYSA-N 0 0 190.221 1.890 10 30 ADEERN C#CCCN1C(=O)C(=O)c2ccccc21 19966896 171211480 /nfs/dbraw/zinc/21/14/80/171211480.db2.gz UXFRUFWGHVHGOZ-UHFFFAOYSA-N 0 0 199.209 1.239 10 30 ADEERN C=C(C)[C@@H]1CC(O)=C(C(C)=O)C1 20111378 171211639 /nfs/dbraw/zinc/21/16/39/171211639.db2.gz DHLRZNUMMOVMSZ-IUCAKERBSA-N 0 0 166.220 1.747 10 30 ADEERN C=C(CNN)c1ccccc1 19172459 171211698 /nfs/dbraw/zinc/21/16/98/171211698.db2.gz IHEVYQFGSZLVRV-UHFFFAOYSA-N 0 0 148.209 1.163 10 30 in-vivo ADEERN C=C(CO)c1ccoc1 21997324 171211868 /nfs/dbraw/zinc/21/18/68/171211868.db2.gz RMPVJOSQDPADHP-UHFFFAOYSA-N 0 0 124.139 1.285 10 30 ADEERN C=C[C@@H]1OCCCC1=C 21990741 171211904 /nfs/dbraw/zinc/21/19/04/171211904.db2.gz KKKSOPITSLMRCK-QMMMGPOBSA-N 0 0 124.183 1.908 10 30 ADEERN C=C[C@H]1OC(CC)O[C@@H]1C=C 207708708 171211912 /nfs/dbraw/zinc/21/19/12/171211912.db2.gz SQXGPXZTWJNIQD-HTQZYQBOSA-N 0 0 154.209 1.879 10 30 ADEERN C=C[C@@H]1OC(=O)CCC1=C 21990748 171211921 /nfs/dbraw/zinc/21/19/21/171211921.db2.gz XPJBEDFJVNGUHD-ZETCQYMHSA-N 0 0 138.166 1.434 10 30 ADEERN C=C(CN(C)N)c1ccc(F)cc1C 21994531 171211976 /nfs/dbraw/zinc/21/19/76/171211976.db2.gz WJIHVQDAUQIGSX-UHFFFAOYSA-N 0 0 194.253 1.953 10 30 ADEERN C#CCOCc1ccc(Cl)nc1 26516065 171212017 /nfs/dbraw/zinc/21/20/17/171212017.db2.gz PUOXDXSHTIMTDH-UHFFFAOYSA-N 0 0 181.622 1.885 10 30 ADEERN C#CC#CC#C/C=C/C=C/[C@@H](C)O 27557622 171212040 /nfs/dbraw/zinc/21/20/40/171212040.db2.gz UGILDBVOYCQCCV-OTXDNUHNSA-N 0 0 170.211 1.120 10 30 ADEERN C#Cc1ccccc1C1OCCO1 21990727 171212054 /nfs/dbraw/zinc/21/20/54/171212054.db2.gz XOQOSNAUOWJMRU-UHFFFAOYSA-N 0 0 174.199 1.713 10 30 ADEERN C=C[C@H]1OC(=O)CCC1=C 21990751 171212059 /nfs/dbraw/zinc/21/20/59/171212059.db2.gz XPJBEDFJVNGUHD-SSDOTTSWSA-N 0 0 138.166 1.434 10 30 ADEERN C=C[C@@H]1OC(CC)O[C@H]1C=C 207708668 171212067 /nfs/dbraw/zinc/21/20/67/171212067.db2.gz SQXGPXZTWJNIQD-YUMQZZPRSA-N 0 0 154.209 1.879 10 30 ADEERN C#C/C(C)=C/CCC(C)=O 34566647 171212286 /nfs/dbraw/zinc/21/22/86/171212286.db2.gz PGOOKHVUKLOAPU-SOFGYWHQSA-N 0 0 136.194 1.935 10 30 ADEERN C#CC(=C)C[C@H](O)CC(C)C 34187309 171212289 /nfs/dbraw/zinc/21/22/89/171212289.db2.gz UEWUVJCZIBQPRK-SNVBAGLBSA-N 0 0 152.237 1.973 10 30 ADEERN C=C(C)CC(=O)C1CC1 34454383 171212307 /nfs/dbraw/zinc/21/23/07/171212307.db2.gz OAXRLXWBQPPCFP-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN CCC#CCO[C@@H]1CCCCO1 34588055 171212421 /nfs/dbraw/zinc/21/24/21/171212421.db2.gz PEJFEAAIUGQLBG-JTQLQIEISA-N 0 0 168.236 1.943 10 30 ADEERN CCOC#Cc1ccccn1 34060443 171212431 /nfs/dbraw/zinc/21/24/31/171212431.db2.gz YHCKLMKYDNFKRG-UHFFFAOYSA-N 0 0 147.177 1.427 10 30 ADEERN CC#Cc1ccccc1N 34448163 171212433 /nfs/dbraw/zinc/21/24/33/171212433.db2.gz RTNLLPNKFCHQEI-UHFFFAOYSA-N 0 0 131.178 1.640 10 30 ADEERN CC#C[C@]1(O)C=CCCC1 34075422 171212458 /nfs/dbraw/zinc/21/24/58/171212458.db2.gz UNYWPDWPVPHKPH-VIFPVBQESA-N 0 0 136.194 1.481 10 30 ADEERN CC#CCCC1(C)OCCO1 34115314 171212471 /nfs/dbraw/zinc/21/24/71/171212471.db2.gz VLIFFBAMCXCKEX-UHFFFAOYSA-N 0 0 154.209 1.553 10 30 ADEERN CC#CCC(C)(C)C(=O)OCC 34266771 171212484 /nfs/dbraw/zinc/21/24/84/171212484.db2.gz TVHKUUUOFPSCLO-UHFFFAOYSA-N 0 0 168.236 1.989 10 30 ADEERN Cc1ccc(C#CCCO)cc1 34567037 171212502 /nfs/dbraw/zinc/21/25/02/171212502.db2.gz CMMHVJLCIPIOQS-UHFFFAOYSA-N 0 0 160.216 1.729 10 30 ADEERN CC#C[C@@]1(O)C=CCCC1 34075421 171212507 /nfs/dbraw/zinc/21/25/07/171212507.db2.gz UNYWPDWPVPHKPH-SECBINFHSA-N 0 0 136.194 1.481 10 30 ADEERN C#CCCCn1ccnc1 34172679 171212529 /nfs/dbraw/zinc/21/25/29/171212529.db2.gz UVETWMSLYHVMAQ-UHFFFAOYSA-N 0 0 134.182 1.297 10 30 ADEERN C#C[C@@H](O)c1ccc(CC)cc1 34545683 171212535 /nfs/dbraw/zinc/21/25/35/171212535.db2.gz KPWIEMBKLVRLLW-LLVKDONJSA-N 0 0 160.216 1.916 10 30 ADEERN CC#CCSC 34275830 171212547 /nfs/dbraw/zinc/21/25/47/171212547.db2.gz OZVZGILYJHXDNV-UHFFFAOYSA-N 0 0 100.186 1.373 10 30 ADEERN C#CCCN(C)C(=O)c1ccccc1 34449883 171212549 /nfs/dbraw/zinc/21/25/49/171212549.db2.gz LKLWYLXWBARLPF-UHFFFAOYSA-N 0 0 187.242 1.782 10 30 ADEERN CCC#CCO[C@H]1CCCCO1 34588056 171212551 /nfs/dbraw/zinc/21/25/51/171212551.db2.gz PEJFEAAIUGQLBG-SNVBAGLBSA-N 0 0 168.236 1.943 10 30 ADEERN C=CCOC(=O)NC(C)(C)C 34616228 171212609 /nfs/dbraw/zinc/21/26/09/171212609.db2.gz MHVIFXIOXQWGBL-UHFFFAOYSA-N 0 0 157.213 1.697 10 30 ADEERN C=C(CO)C[C@H](C)C(C)=O 34582429 171212630 /nfs/dbraw/zinc/21/26/30/171212630.db2.gz COCOLDKUUJMKAN-ZETCQYMHSA-N 0 0 142.198 1.150 10 30 ADEERN C=CCCCCC(=O)NC 34075458 171212660 /nfs/dbraw/zinc/21/26/60/171212660.db2.gz UHFJOKVEZQLUKG-UHFFFAOYSA-N 0 0 141.214 1.479 10 30 ADEERN C#C[C@@H](O)c1cccc(OC)c1OC 34212803 171212677 /nfs/dbraw/zinc/21/26/77/171212677.db2.gz SFVGIOCAIBDDOH-SECBINFHSA-N 0 0 192.214 1.370 10 30 ADEERN C#CC(=C)C[C@@H](O)CC(C)C 34187308 171212693 /nfs/dbraw/zinc/21/26/93/171212693.db2.gz UEWUVJCZIBQPRK-JTQLQIEISA-N 0 0 152.237 1.973 10 30 ADEERN CC#CC[C@@H](O)C(C)C 34621574 171212758 /nfs/dbraw/zinc/21/27/58/171212758.db2.gz OXYIEZFGPPUNAU-MRVPVSSYSA-N 0 0 126.199 1.417 10 30 ADEERN C#CC(=O)CCCC 34179200 171212763 /nfs/dbraw/zinc/21/27/63/171212763.db2.gz PHUNISWRLXRMIN-UHFFFAOYSA-N 0 0 110.156 1.379 10 30 ADEERN C=CCCCC(=O)NC 34550697 171212784 /nfs/dbraw/zinc/21/27/84/171212784.db2.gz YWJABCLEOGIPCU-UHFFFAOYSA-N 0 0 127.187 1.089 10 30 ADEERN CC#CCCC[C@@H](C)O 34091356 171212812 /nfs/dbraw/zinc/21/28/12/171212812.db2.gz JRISGDGERCSDQJ-MRVPVSSYSA-N 0 0 126.199 1.561 10 30 ADEERN C=CCOC(=O)N[C@H]1CCCC[C@@H]1O 34380975 171212853 /nfs/dbraw/zinc/21/28/53/171212853.db2.gz UQOISHGKTQSRAI-IUCAKERBSA-N 0 0 199.250 1.202 10 30 ADEERN CC#C[C@@H]1COC(C)(C)O1 34545599 171212882 /nfs/dbraw/zinc/21/28/82/171212882.db2.gz HKMFJWSCHSXGOK-SSDOTTSWSA-N 0 0 140.182 1.161 10 30 ADEERN CCC#Cc1cccnc1 34541243 171212883 /nfs/dbraw/zinc/21/28/83/171212883.db2.gz ZVIGQDAOZXLJLC-UHFFFAOYSA-N 0 0 131.178 1.843 10 30 ADEERN CC#Cc1ccccc1O 34617586 171212890 /nfs/dbraw/zinc/21/28/90/171212890.db2.gz KWJZAMIWWNBPDW-UHFFFAOYSA-N 0 0 132.162 1.764 10 30 ADEERN C=CCOC(=O)N1C=CCC1 34172049 171212906 /nfs/dbraw/zinc/21/29/06/171212906.db2.gz TWRRIXFIIWJKKT-UHFFFAOYSA-N 0 0 153.181 1.528 10 30 ADEERN COc1ccccc1NCC#N 1599033 171213115 /nfs/dbraw/zinc/21/31/15/171213115.db2.gz YLHGOLRGUDDMDW-UHFFFAOYSA-N 0 0 162.192 1.631 10 30 ADEERN C#C[C@@H](O)c1cc(F)cc(F)c1 35975644 171213326 /nfs/dbraw/zinc/21/33/26/171213326.db2.gz VAVGDTPCYXESRF-SECBINFHSA-N 0 0 168.142 1.631 10 30 ADEERN C=C[C@H]1[C@@H]2CCC[C@]12C=C=O 211663220 171213384 /nfs/dbraw/zinc/21/33/84/171213384.db2.gz ZNPMCCCCZBMZQZ-GUBZILKMSA-N 0 0 148.205 1.977 10 30 ADEERN C#C[C@@H](O)[C@@H]1CC=CCC1 35784039 171213417 /nfs/dbraw/zinc/21/34/17/171213417.db2.gz BBNBBONFRSBWPI-RKDXNWHRSA-N 0 0 136.194 1.337 10 30 ADEERN CC(=O)C#CCO[C@@H]1CCCCO1 116107981 171213426 /nfs/dbraw/zinc/21/34/26/171213426.db2.gz HIQFRGLTBWRGKG-SNVBAGLBSA-N 0 0 182.219 1.122 10 30 ADEERN CC(=O)/C=C/[C@@H]1CCCO1 39374861 171078640 /nfs/dbraw/zinc/07/86/40/171078640.db2.gz PEBQAMLTBLBOLV-ZJELKQJVSA-N 0 0 140.182 1.311 10 30 ADEERN CC(=O)/C=C/[C@H]1CCCO1 39374862 171078774 /nfs/dbraw/zinc/07/87/74/171078774.db2.gz PEBQAMLTBLBOLV-WTSVBCDHSA-N 0 0 140.182 1.311 10 30 ADEERN N#Cc1nccn1COC1CCC1 306406995 171213994 /nfs/dbraw/zinc/21/39/94/171213994.db2.gz WQIOPFWNTULBIW-UHFFFAOYSA-N 0 0 177.207 1.281 10 30 ADEERN N#Cc1c(F)cccc1N1CCCN1 306854244 171214249 /nfs/dbraw/zinc/21/42/49/171214249.db2.gz AKGMKOLLIUWSNB-UHFFFAOYSA-N 0 0 191.209 1.412 10 30 ADEERN N#Cc1ccc2occc(=O)c2c1 169315172 171214333 /nfs/dbraw/zinc/21/43/33/171214333.db2.gz XUULWUFEWJGHLW-UHFFFAOYSA-N 0 0 171.155 1.665 10 30 ADEERN C[Si](C)(C)C#Cc1nccnc1N 169888520 171214620 /nfs/dbraw/zinc/21/46/20/171214620.db2.gz LNXIWFAVHMXZQY-UHFFFAOYSA-N 0 0 191.310 1.288 10 30 ADEERN CCCC#CC#C/C=C/C(=O)OC 1531113 171214924 /nfs/dbraw/zinc/21/49/24/171214924.db2.gz LWONXTYZMYZRSU-MDZDMXLPSA-N 0 0 176.215 1.523 10 30 biogenic,in-vitro ADEERN C/C=C/CC=O 5132838 171215151 /nfs/dbraw/zinc/21/51/51/171215151.db2.gz WUCQRXWCJPCWTQ-NSCUHMNNSA-N 0 0 84.118 1.152 10 30 ADEERN C#CC#CC(=O)c1ccccc1 14652103 171215760 /nfs/dbraw/zinc/21/57/60/171215760.db2.gz ZKQQJUBGJLUJNT-UHFFFAOYSA-N 0 0 154.168 1.506 10 30 endogenous,in-man ADEERN C=C(CO)c1ccc(C)cc1O 14588595 171215790 /nfs/dbraw/zinc/21/57/90/171215790.db2.gz BKYLGDUWVLMQHW-UHFFFAOYSA-N 0 0 164.204 1.706 10 30 ADEERN CC(=O)C#CC=C(C)C 14591975 171215926 /nfs/dbraw/zinc/21/59/26/171215926.db2.gz DQASYXPOVOHHTE-UHFFFAOYSA-N 0 0 122.167 1.545 10 30 ADEERN CC(=O)OCCC(C)(C)S 14589099 171216154 /nfs/dbraw/zinc/21/61/54/171216154.db2.gz HEZWKNVLHZGPOE-UHFFFAOYSA-N 0 0 162.254 1.648 10 30 endogenous,in-man ADEERN N#CC1(NC(=O)C2CC2)CCCC1 40216307 171217531 /nfs/dbraw/zinc/21/75/31/171217531.db2.gz FUBAMXJJEKCDMZ-UHFFFAOYSA-N 0 0 178.235 1.349 10 30 ADEERN CC[C@@H](C)C(=O)NC1(C#N)CCCC1 40216981 171217642 /nfs/dbraw/zinc/21/76/42/171217642.db2.gz PVACBKSCTPOYTR-SECBINFHSA-N 0 0 194.278 1.985 10 30 ADEERN N#CCCN1CCO[C@@H]2CCCC[C@H]21 42247922 171217795 /nfs/dbraw/zinc/21/77/95/171217795.db2.gz QSOXBQCWRSJXOH-GHMZBOCLSA-N 0 0 194.278 1.543 10 30 ADEERN N#CCCN1CCO[C@H]2CCCC[C@H]21 42247926 171217923 /nfs/dbraw/zinc/21/79/23/171217923.db2.gz QSOXBQCWRSJXOH-MNOVXSKESA-N 0 0 194.278 1.543 10 30 ADEERN CC/C=C/CC#N 39277555 171217949 /nfs/dbraw/zinc/21/79/49/171217949.db2.gz SSVBJXJTXFYDNC-ONEGZZNKSA-N 0 0 95.145 1.866 10 30 ADEERN Cc1ccccc1[C@@H]1O[C@H]1C=O 196467170 171218828 /nfs/dbraw/zinc/21/88/28/171218828.db2.gz XJGODKGOWKMALE-UWVGGRQHSA-N 0 0 162.188 1.634 10 30 ADEERN CC1(C)OC2(CCCC2)O[C@H]1C=O 196225990 171218841 /nfs/dbraw/zinc/21/88/41/171218841.db2.gz TWSIOPPJMVNENZ-QMMMGPOBSA-N 0 0 184.235 1.650 10 30 ADEERN C=C[C@H]1O[C@@H]1C(=O)C(C)(C)C 238132994 171218866 /nfs/dbraw/zinc/21/88/66/171218866.db2.gz FGCJNBFYFITRFY-RQJHMYQMSA-N 0 0 154.209 1.555 10 30 ADEERN CC=NNC(=O)c1cccnc1 242425489 171218890 /nfs/dbraw/zinc/21/88/90/171218890.db2.gz BLGVUEHCLCGGPV-UHFFFAOYSA-N 0 0 163.180 1.392 10 30 ADEERN C[C@H]1CCO[C@]12CC(=O)C=CO2 196191655 171218896 /nfs/dbraw/zinc/21/88/96/171218896.db2.gz WXCGLGCWNDKDBY-CBAPKCEASA-N 0 0 168.192 1.242 10 30 ADEERN C=C[C@@H]1O[C@@H]1C(=O)C(C)(C)C 238133024 171218927 /nfs/dbraw/zinc/21/89/27/171218927.db2.gz FGCJNBFYFITRFY-BQBZGAKWSA-N 0 0 154.209 1.555 10 30 ADEERN C[C@@H]1CCO[C@@]12CC(=O)C=CO2 196191628 171218949 /nfs/dbraw/zinc/21/89/49/171218949.db2.gz WXCGLGCWNDKDBY-VXNVDRBHSA-N 0 0 168.192 1.242 10 30 ADEERN C=C[C@@H]1O[C@H]1C(=O)C(C)(C)C 238131740 171218987 /nfs/dbraw/zinc/21/89/87/171218987.db2.gz 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/nfs/dbraw/zinc/22/04/54/171220454.db2.gz HKSJRYLXDHDKGD-LBPRGKRZSA-N 0 0 190.242 1.544 10 30 ADEERN CC(=O)Nc1cc(O)cc(C#N)c1 79019632 171220485 /nfs/dbraw/zinc/22/04/85/171220485.db2.gz YRPHHOLIVVVKSE-UHFFFAOYSA-N 0 0 176.175 1.222 10 30 ADEERN CCC/C=N\CC(=O)OCC 256013783 171220530 /nfs/dbraw/zinc/22/05/30/171220530.db2.gz YNPPCZAIMGBQAB-TWGQIWQCSA-N 0 0 157.213 1.420 10 30 ADEERN C=C[C@@H]1[C@H]2CCC[C@@]12C=C=O 256735328 171220539 /nfs/dbraw/zinc/22/05/39/171220539.db2.gz ZNPMCCCCZBMZQZ-OPRDCNLKSA-N 0 0 148.205 1.977 10 30 ADEERN CC#C[C@@](O)(COC)c1ccccc1 256165949 171220556 /nfs/dbraw/zinc/22/05/56/171220556.db2.gz HKSJRYLXDHDKGD-GFCCVEGCSA-N 0 0 190.242 1.544 10 30 ADEERN N#Cc1nc2ccccc2n1O 1607806 171220960 /nfs/dbraw/zinc/22/09/60/171220960.db2.gz MDOGMOWHGBWSHT-UHFFFAOYSA-N 0 0 159.148 1.145 10 30 ADEERN N#CCCC(=O)c1ccncc1 1761521 171221038 /nfs/dbraw/zinc/22/10/38/171221038.db2.gz UTISRGMYIPHHBR-UHFFFAOYSA-N 0 0 160.176 1.568 10 30 ADEERN ClC1(Cl)CO1 5133273 171221468 /nfs/dbraw/zinc/22/14/68/171221468.db2.gz DPVAHOUXGQHEOI-UHFFFAOYSA-N 0 0 112.943 1.148 10 30 in-man,metabolite ADEERN CCO/N=C/c1ccncc1 5854038 171221529 /nfs/dbraw/zinc/22/15/29/171221529.db2.gz XXYCNHJBPIDFMZ-JXMROGBWSA-N 0 0 150.181 1.452 10 30 ADEERN C=CC#CC(C)(C)OC[C@@H]1CO1 5167704 171221587 /nfs/dbraw/zinc/22/15/87/171221587.db2.gz YQJCMJPWVZEDPX-VIFPVBQESA-N 0 0 166.220 1.370 10 30 ADEERN C=C[C@@H]1O[C@H]1C=C 5158017 171221647 /nfs/dbraw/zinc/22/16/47/171221647.db2.gz WVLXAFYCRVAZSM-WDSKDSINSA-N 0 0 96.129 1.126 10 30 ADEERN CCC#CC[C@@H]1CO1 5767927 171221693 /nfs/dbraw/zinc/22/16/93/171221693.db2.gz KJJIVFBKAQJUMY-SSDOTTSWSA-N 0 0 110.156 1.189 10 30 ADEERN C=C[C@@H]1O[C@@H]1C=C 5157982 171221702 /nfs/dbraw/zinc/22/17/02/171221702.db2.gz WVLXAFYCRVAZSM-OLQVQODUSA-N 0 0 96.129 1.126 10 30 ADEERN CCC#CC[C@H]1CO1 5767933 171221734 /nfs/dbraw/zinc/22/17/34/171221734.db2.gz KJJIVFBKAQJUMY-ZETCQYMHSA-N 0 0 110.156 1.189 10 30 ADEERN C=CC#CC(C)(C)OC[C@H]1CO1 5167705 171221892 /nfs/dbraw/zinc/22/18/92/171221892.db2.gz YQJCMJPWVZEDPX-SECBINFHSA-N 0 0 166.220 1.370 10 30 ADEERN N#CCCC(=O)c1cscn1 6091419 171222004 /nfs/dbraw/zinc/22/20/04/171222004.db2.gz ZDZHNYPJWSHHHT-UHFFFAOYSA-N 0 0 166.205 1.630 10 30 ADEERN C=C[C@@H]1OCC[C@@H](C)O1 5662653 171222048 /nfs/dbraw/zinc/22/20/48/171222048.db2.gz VHBVURHYXATORH-RNFRBKRXSA-N 0 0 128.171 1.324 10 30 ADEERN COC1=CC(=O)c2ncsc2C1=O 6482812 171222054 /nfs/dbraw/zinc/22/20/54/171222054.db2.gz HABHDFMCOYESFF-UHFFFAOYSA-N 0 0 195.199 1.052 10 30 ADEERN C=C(C)C(=O)N(C)C(=O)C(=C)C 5194685 171222071 /nfs/dbraw/zinc/22/20/71/171222071.db2.gz OCSUTLAGNPKGPM-UHFFFAOYSA-N 0 0 167.208 1.124 10 30 ADEERN CCCc1ncc(C#N)s1 82415556 171222191 /nfs/dbraw/zinc/22/21/91/171222191.db2.gz DQVIHKDTYCADGJ-UHFFFAOYSA-N 0 0 152.222 1.967 10 30 ADEERN C=C[C@@]1(C)CC[C@H](C(C)=O)O1 13372145 171222334 /nfs/dbraw/zinc/22/23/34/171222334.db2.gz FBFSXARBCWGXJL-BDAKNGLRSA-N 0 0 154.209 1.699 10 30 ADEERN CC(=O)/C=C1\CCCN1C 14513610 171222361 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/nfs/dbraw/zinc/22/31/35/171223135.db2.gz GEGXDGGSXCNLKG-VOTSOKGWSA-N 0 0 161.204 1.871 10 30 ADEERN [N-]=[N+]=Nc1nnnn1-c1ccccc1 17105072 171223411 /nfs/dbraw/zinc/22/34/11/171223411.db2.gz MXDJVHNRXWNNAJ-UHFFFAOYSA-N 0 0 187.166 1.604 10 30 ADEERN NC1O[C@@H](c2ccccc2)C(=O)C1=O 18211452 171223494 /nfs/dbraw/zinc/22/34/94/171223494.db2.gz DEECGRFIVYDUJN-VIFPVBQESA-N 0 0 191.186 1.013 10 30 ADEERN N#Cc1ccccc1N1CCOC1=O 86681071 171223510 /nfs/dbraw/zinc/22/35/10/171223510.db2.gz RZRKTSNEOOGCFI-UHFFFAOYSA-N 0 0 188.186 1.515 10 30 ADEERN CC#Cc1c[nH]c2ncncc12 89223794 171223867 /nfs/dbraw/zinc/22/38/67/171223867.db2.gz CIPPEKVKQBFYFO-UHFFFAOYSA-N 0 0 157.176 1.329 10 30 ADEERN C#Cc1ccnc(NC(C)(C)C)n1 90628153 171223984 /nfs/dbraw/zinc/22/39/84/171223984.db2.gz NDZQBEZLDILBID-UHFFFAOYSA-N 0 0 175.235 1.668 10 30 ADEERN N#Cc1ccc[n+]([O-])c1C(F)(F)F 90567551 171224018 /nfs/dbraw/zinc/22/40/18/171224018.db2.gz PXUBPMXRIWOALZ-UHFFFAOYSA-N 0 0 188.108 1.210 10 30 ADEERN C#C[C@@H](C)n1ncc2ccc(N)cc21 89197488 171224043 /nfs/dbraw/zinc/22/40/43/171224043.db2.gz MJANDNYYYMUFFG-MRVPVSSYSA-N 0 0 185.230 1.813 10 30 ADEERN C#Cc1ccnc(NC(C)C)n1 90372112 171224105 /nfs/dbraw/zinc/22/41/05/171224105.db2.gz BIWDEWVINVTZBU-UHFFFAOYSA-N 0 0 161.208 1.278 10 30 ADEERN N#Cc1ccc2c(c1)[nH]c(=O)n2C1CC1 20159930 171224182 /nfs/dbraw/zinc/22/41/82/171224182.db2.gz PQDFBOWJPZAWDE-UHFFFAOYSA-N 0 0 199.213 1.536 10 30 ADEERN COCC#Cc1ccoc1 90555851 171224207 /nfs/dbraw/zinc/22/42/07/171224207.db2.gz DMLFJVZTXDRJOM-UHFFFAOYSA-N 0 0 136.150 1.278 10 30 ADEERN C#Cc1cn2cc(Cl)ccc2n1 89201629 171224246 /nfs/dbraw/zinc/22/42/46/171224246.db2.gz FGAPRMUCRJAZJR-UHFFFAOYSA-N 0 0 176.606 1.969 10 30 ADEERN N#C[C@@H]1CC2=C(CCCC2=O)O1 90568443 171224292 /nfs/dbraw/zinc/22/42/92/171224292.db2.gz XXQDSBUOYCASHZ-LURJTMIESA-N 0 0 163.176 1.306 10 30 ADEERN C=C(C)C(=O)C1=CCCCO1 90755795 171224573 /nfs/dbraw/zinc/22/45/73/171224573.db2.gz MBNYSTQYBRVIPQ-UHFFFAOYSA-N 0 0 152.193 1.826 10 30 ADEERN SCCc1ccco1 96015158 171224586 /nfs/dbraw/zinc/22/45/86/171224586.db2.gz KVGFSMLVDUBJEW-UHFFFAOYSA-N 0 0 128.196 1.752 10 30 in-vitro,metabolite ADEERN Cc1ccc2[nH]c(C#N)nc2c1 95922514 171224595 /nfs/dbraw/zinc/22/45/95/171224595.db2.gz CCQFOWCNZGRAES-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN N#Cc1ccc2oc(CCO)cc2c1 90729532 171224641 /nfs/dbraw/zinc/22/46/41/171224641.db2.gz AULVVVRFESPXJD-UHFFFAOYSA-N 0 0 187.198 1.839 10 30 ADEERN N#Cc1n[nH]nc1-c1ccc(O)cc1 22004888 171224691 /nfs/dbraw/zinc/22/46/91/171224691.db2.gz FIZDZWOIPSVVBE-UHFFFAOYSA-N 0 0 186.174 1.049 10 30 ADEERN O=CC1=C(O)CCSC1 95923244 171224834 /nfs/dbraw/zinc/22/48/34/171224834.db2.gz JEQUFNPVOATZNG-HYXAFXHYSA-N 0 0 144.195 1.134 10 30 ADEERN N#Cc1onc2ccccc12 24739631 171224853 /nfs/dbraw/zinc/22/48/53/171224853.db2.gz OLQYTADEJVKHTJ-UHFFFAOYSA-N 0 0 144.133 1.699 10 30 ADEERN N#Cc1onc2cccnc12 24739752 171224930 /nfs/dbraw/zinc/22/49/30/171224930.db2.gz GSHLXCDRMNQATK-UHFFFAOYSA-N 0 0 145.121 1.094 10 30 ADEERN 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344137635 /nfs/dbraw/zinc/13/76/35/344137635.db2.gz UUTQEWWNINZHFP-UHFFFAOYSA-N 0 0 160.176 1.073 10 30 ADEERN C[C@@H](C#N)Oc1c(F)cccc1CO 159192569 344140279 /nfs/dbraw/zinc/14/02/79/344140279.db2.gz PUOFPVSPJGIXDZ-ZETCQYMHSA-N 0 0 195.193 1.609 10 30 ADEERN C[C@H]1CC[C@](O)(CC=O)C1 159394156 344143459 /nfs/dbraw/zinc/14/34/59/344143459.db2.gz QFEDILQFQRQTQF-YUMQZZPRSA-N 0 0 142.198 1.127 10 30 ADEERN Cc1cccc([C@H](O)CC=O)c1C 159380294 344143461 /nfs/dbraw/zinc/14/34/61/344143461.db2.gz HGMKBJLUFBVGFD-LLVKDONJSA-N 0 0 178.231 1.926 10 30 ADEERN O=CC[C@H](O)c1ccc2c(c1)CCO2 159375537 344143491 /nfs/dbraw/zinc/14/34/91/344143491.db2.gz SJPOWBQNWGQSRP-JTQLQIEISA-N 0 0 192.214 1.244 10 30 ADEERN O=CC[C@@H](O)C1CCCC1 159376857 344143493 /nfs/dbraw/zinc/14/34/93/344143493.db2.gz LVOOFKKIFVZZPU-MRVPVSSYSA-N 0 0 142.198 1.127 10 30 ADEERN CC[C@@H]1CCC[C@@]1(O)CC=O 159432650 344144598 /nfs/dbraw/zinc/14/45/98/344144598.db2.gz YJUJBIPPSAHKEU-RKDXNWHRSA-N 0 0 156.225 1.517 10 30 ADEERN 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178.260 1.549 10 30 ADEERN C#Cc1cn2cc(C)ccc2n1 159732202 344151283 /nfs/dbraw/zinc/15/12/83/344151283.db2.gz SMFLNSPGCQGCOC-UHFFFAOYSA-N 0 0 156.188 1.624 10 30 ADEERN C=C[C@@H](C)Nc1ccc(N)nn1 159972174 344155482 /nfs/dbraw/zinc/15/54/82/344155482.db2.gz ZTIXBHVMPJWXJG-ZCFIWIBFSA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@@H](C)n1ccc(=O)[nH]c1=S 159722191 344151286 /nfs/dbraw/zinc/15/12/86/344151286.db2.gz UZTUUGKZYDAIDQ-ZCFIWIBFSA-N 0 0 182.248 1.279 10 30 ADEERN C[C@@H]1CCN(C2=CC(=O)CC2)C1 160209227 344160241 /nfs/dbraw/zinc/16/02/41/344160241.db2.gz NOSQMBMVJQFBNN-MRVPVSSYSA-N 0 0 165.236 1.575 10 30 ADEERN CN(C1=CC(=O)CC1)C1CCOCC1 160205844 344160244 /nfs/dbraw/zinc/16/02/44/344160244.db2.gz QVEHTLPRPQYGOH-UHFFFAOYSA-N 0 0 195.262 1.344 10 30 ADEERN C[C@@H](C#N)CN(C)C1=CC(=O)CC1 160222046 344160246 /nfs/dbraw/zinc/16/02/46/344160246.db2.gz NFDAQMNSWWPGHN-QMMMGPOBSA-N 0 0 178.235 1.325 10 30 ADEERN O=C1C=C(N2CCCSCC2)CC1 160211680 344160257 /nfs/dbraw/zinc/16/02/57/344160257.db2.gz VZYCNDJTEAQOLR-UHFFFAOYSA-N 0 0 197.303 1.672 10 30 ADEERN Cn1nccc1[C@H](O)C(C)(C)C#N 160238107 344160684 /nfs/dbraw/zinc/16/06/84/344160684.db2.gz GDSUHZRUUHGFLU-QMMMGPOBSA-N 0 0 179.223 1.003 10 30 ADEERN C[C@H](CC#N)N(C)C1=CC(=O)CC1 160240271 344160695 /nfs/dbraw/zinc/16/06/95/344160695.db2.gz HDWCRTDTXKZFLI-MRVPVSSYSA-N 0 0 178.235 1.467 10 30 ADEERN C[C@@H](CC#N)N(C)C1=CC(=O)CC1 160240140 344160696 /nfs/dbraw/zinc/16/06/96/344160696.db2.gz HDWCRTDTXKZFLI-QMMMGPOBSA-N 0 0 178.235 1.467 10 30 ADEERN CC#CC[C@H](O)c1cn(C)nc1CC 160249145 344161253 /nfs/dbraw/zinc/16/12/53/344161253.db2.gz IAQHAQIIWHKEHP-NSHDSACASA-N 0 0 192.262 1.429 10 30 ADEERN C=C(C)[C@H](O)c1ccnn1CC 160252838 344161259 /nfs/dbraw/zinc/16/12/59/344161259.db2.gz MAPJKZCMOHSNJQ-VIFPVBQESA-N 0 0 166.224 1.513 10 30 ADEERN CC#CC[C@@H](O)c1cn(C)nc1CC 160249013 344161263 /nfs/dbraw/zinc/16/12/63/344161263.db2.gz IAQHAQIIWHKEHP-LLVKDONJSA-N 0 0 192.262 1.429 10 30 ADEERN C[C@@H]1CN(C2=CC(=O)CC2)C[C@H]1C 160253812 344161264 /nfs/dbraw/zinc/16/12/64/344161264.db2.gz YVMCOZSRBMKTCA-RKDXNWHRSA-N 0 0 179.263 1.821 10 30 ADEERN C#CCCC(=O)[C@@H]1CCSC1 160115739 344158734 /nfs/dbraw/zinc/15/87/34/344158734.db2.gz XSUOJPBDDKKUTH-MRVPVSSYSA-N 0 0 168.261 1.722 10 30 ADEERN C#CCCC(=O)c1ccnnc1 160122452 344158763 /nfs/dbraw/zinc/15/87/63/344158763.db2.gz ASPQIIKHITUDDU-UHFFFAOYSA-N 0 0 160.176 1.073 10 30 ADEERN C#CCCC(=O)c1cnsn1 160115599 344158769 /nfs/dbraw/zinc/15/87/69/344158769.db2.gz ZBNSIPSOPCVISI-UHFFFAOYSA-N 0 0 166.205 1.134 10 30 ADEERN C[C@@H]1CN(C2=CC(=O)CC2)C[C@@H](C)O1 160192178 344159689 /nfs/dbraw/zinc/15/96/89/344159689.db2.gz MPSDQVHZRKBBBH-RKDXNWHRSA-N 0 0 195.262 1.342 10 30 ADEERN C[C@H]1CN(C2=CC(=O)CC2)[C@H](C)CO1 160202597 344159721 /nfs/dbraw/zinc/15/97/21/344159721.db2.gz KZGNXWMUIQPQGK-BDAKNGLRSA-N 0 0 195.262 1.342 10 30 ADEERN C#C[C@@H](O)c1snnc1CCC 160571790 344170271 /nfs/dbraw/zinc/17/02/71/344170271.db2.gz CBFUSIDLANIWQS-SSDOTTSWSA-N 0 0 182.248 1.157 10 30 ADEERN C#C[C@H](O)[C@H]1Cc2ccccc2S1 160574058 344170273 /nfs/dbraw/zinc/17/02/73/344170273.db2.gz XNMPMMUIMFNJPM-GXSJLCMTSA-N 0 0 190.267 1.698 10 30 ADEERN C#C[C@H](O)[C@@H]1CSc2ccccc21 160576526 344170287 /nfs/dbraw/zinc/17/02/87/344170287.db2.gz OZYWPLNSVOTDRZ-ZJUUUORDSA-N 0 0 190.267 1.870 10 30 ADEERN C#C[C@H](O)c1snnc1CCC 160571919 344170293 /nfs/dbraw/zinc/17/02/93/344170293.db2.gz CBFUSIDLANIWQS-ZETCQYMHSA-N 0 0 182.248 1.157 10 30 ADEERN C#C[C@@H](O)[C@H]1CSc2ccccc21 160576885 344170327 /nfs/dbraw/zinc/17/03/27/344170327.db2.gz OZYWPLNSVOTDRZ-VHSXEESVSA-N 0 0 190.267 1.870 10 30 ADEERN C#C[C@@H](O)c1ncccc1C 160574803 344170338 /nfs/dbraw/zinc/17/03/38/344170338.db2.gz KYDULXLAPFHOIC-MRVPVSSYSA-N 0 0 147.177 1.057 10 30 ADEERN C#C[C@@H](O)[C@@H]1CSc2ccccc21 160576645 344170365 /nfs/dbraw/zinc/17/03/65/344170365.db2.gz OZYWPLNSVOTDRZ-NXEZZACHSA-N 0 0 190.267 1.870 10 30 ADEERN CC#CCNC(=O)N1CCCCC1 160575097 344170366 /nfs/dbraw/zinc/17/03/66/344170366.db2.gz YTULYBMEAAEHJN-UHFFFAOYSA-N 0 0 180.251 1.205 10 30 ADEERN C#C[C@@H](O)[C@H]1Cc2ccccc2S1 160574189 344170371 /nfs/dbraw/zinc/17/03/71/344170371.db2.gz XNMPMMUIMFNJPM-MWLCHTKSSA-N 0 0 190.267 1.698 10 30 ADEERN CCc1nn(C)cc1[C@@H](O)[C@H](C)C#N 160267839 344161511 /nfs/dbraw/zinc/16/15/11/344161511.db2.gz CHBSDUJMUYNEJU-XCBNKYQSSA-N 0 0 193.250 1.176 10 30 ADEERN C=C(C)CNc1nc(OC)ccc1N 160292059 344162041 /nfs/dbraw/zinc/16/20/41/344162041.db2.gz ZGPVLYJRPZZEEE-UHFFFAOYSA-N 0 0 193.250 1.660 10 30 ADEERN C=C(C)CNC(=O)c1ccc(N)cc1 160286912 344162330 /nfs/dbraw/zinc/16/23/30/344162330.db2.gz GZKCARYVOASFQK-UHFFFAOYSA-N 0 0 190.246 1.575 10 30 ADEERN O=C1C=C(NC2CCOCC2)CC1 160302730 344162888 /nfs/dbraw/zinc/16/28/88/344162888.db2.gz FYKQTHSQAKWXOS-UHFFFAOYSA-N 0 0 181.235 1.002 10 30 ADEERN CC1(C)C[C@@H]1NC1=CC(=O)CC1 160334346 344162995 /nfs/dbraw/zinc/16/29/95/344162995.db2.gz WBHHXXCTRNXNON-VIFPVBQESA-N 0 0 165.236 1.621 10 30 ADEERN O=C1C=C(NC[C@H]2CCCCO2)CC1 160329097 344162996 /nfs/dbraw/zinc/16/29/96/344162996.db2.gz MNFXBZDQTJWFAO-LLVKDONJSA-N 0 0 195.262 1.392 10 30 ADEERN O=C1C=C(N[C@H]2CCCC[C@H]2O)CC1 160338338 344162999 /nfs/dbraw/zinc/16/29/99/344162999.db2.gz YONXSUQFKIDVQG-WDEREUQCSA-N 0 0 195.262 1.126 10 30 ADEERN CC(C)(C)CNC1=CC(=O)CC1 160312457 344163000 /nfs/dbraw/zinc/16/30/00/344163000.db2.gz QDGRTSHKEPONIB-UHFFFAOYSA-N 0 0 167.252 1.869 10 30 ADEERN O=C1C=C(N[C@@H]2CCCC[C@H]2O)CC1 160338146 344163004 /nfs/dbraw/zinc/16/30/04/344163004.db2.gz YONXSUQFKIDVQG-GHMZBOCLSA-N 0 0 195.262 1.126 10 30 ADEERN CSCCNC1=CC(=O)CC1 160350376 344163502 /nfs/dbraw/zinc/16/35/02/344163502.db2.gz RWPLWUGKXYTCJZ-UHFFFAOYSA-N 0 0 171.265 1.186 10 30 ADEERN C#CC(=O)CC1CCSCC1 160710200 344175135 /nfs/dbraw/zinc/17/51/35/344175135.db2.gz ZBSUQAIKTSVJFA-UHFFFAOYSA-N 0 0 168.261 1.722 10 30 ADEERN CS[C@@]1(C#N)C[C@H]1C 160887956 344179834 /nfs/dbraw/zinc/17/98/34/344179834.db2.gz FVHIRYILVTYRGC-PHDIDXHHSA-N 0 0 127.212 1.652 10 30 ADEERN C=C(C)[C@@H](O)c1cc(C)nnc1CC 160886554 344179837 /nfs/dbraw/zinc/17/98/37/344179837.db2.gz WJLLSYWCOSRVHW-LLVKDONJSA-N 0 0 192.262 1.957 10 30 ADEERN CS[C@]1(C#N)C[C@H]1C 160887677 344179893 /nfs/dbraw/zinc/17/98/93/344179893.db2.gz FVHIRYILVTYRGC-RITPCOANSA-N 0 0 127.212 1.652 10 30 ADEERN C[C@@H]1C[C@]1(C#N)c1ccccn1 160904837 344180294 /nfs/dbraw/zinc/18/02/94/344180294.db2.gz LLTKIHRUMUTBGM-PSASIEDQSA-N 0 0 158.204 1.883 10 30 ADEERN C=C(C)[C@@H](O)[C@@H]1CCSC1 160898127 344180307 /nfs/dbraw/zinc/18/03/07/344180307.db2.gz PAPZSVYQFODWJW-HTQZYQBOSA-N 0 0 158.266 1.677 10 30 ADEERN C[C@H]1C[C@@]1(C#N)c1cccnc1 160905779 344180313 /nfs/dbraw/zinc/18/03/13/344180313.db2.gz LIDVBIRPWHVCFE-WPRPVWTQSA-N 0 0 158.204 1.883 10 30 ADEERN C#CCOc1csc(C=O)c1 160606442 344171558 /nfs/dbraw/zinc/17/15/58/344171558.db2.gz LCDUXYPZVVSDMY-UHFFFAOYSA-N 0 0 166.201 1.573 10 30 ADEERN C=C(C)C(=O)c1cnns1 161108877 344185033 /nfs/dbraw/zinc/18/50/33/344185033.db2.gz WHYVHOJHYHGSKY-UHFFFAOYSA-N 0 0 154.194 1.297 10 30 ADEERN C#CCN[C@@H](C)c1cscn1 161140407 344185474 /nfs/dbraw/zinc/18/54/74/344185474.db2.gz BVLJGYQBXCGNBV-ZETCQYMHSA-N 0 0 166.249 1.427 10 30 ADEERN C=C(C)C(=O)c1cnn(C)c1C 161122379 344185504 /nfs/dbraw/zinc/18/55/04/344185504.db2.gz NEYXGITZNDEVMV-UHFFFAOYSA-N 0 0 164.208 1.487 10 30 ADEERN Cc1ccoc1C#CC#N 161205528 344186822 /nfs/dbraw/zinc/18/68/22/344186822.db2.gz HCMWWUQOMIRCRN-UHFFFAOYSA-N 0 0 131.134 1.463 10 30 ADEERN COc1cccc(F)c1C#CC#N 161226364 344187284 /nfs/dbraw/zinc/18/72/84/344187284.db2.gz JSZVFZBDSVKHSC-UHFFFAOYSA-N 0 0 175.162 1.709 10 30 ADEERN CCC(C)(C)C#CC#N 161210225 344187286 /nfs/dbraw/zinc/18/72/86/344187286.db2.gz VSCDNXDOVXOWQX-UHFFFAOYSA-N 0 0 121.183 1.950 10 30 ADEERN CC#CCC[C@@H](O)[C@@]1(C)CCCO1 161027494 344183447 /nfs/dbraw/zinc/18/34/47/344183447.db2.gz FJUIZMLZNIPDJW-GHMZBOCLSA-N 0 0 182.263 1.720 10 30 ADEERN CC#CCC[C@@H](O)[C@]1(C)CCCO1 161027248 344183459 /nfs/dbraw/zinc/18/34/59/344183459.db2.gz FJUIZMLZNIPDJW-MNOVXSKESA-N 0 0 182.263 1.720 10 30 ADEERN CC#CCC[C@@H](O)C(F)F 161045203 344183902 /nfs/dbraw/zinc/18/39/02/344183902.db2.gz BGKGMDAGVJBACP-ZCFIWIBFSA-N 0 0 148.152 1.416 10 30 ADEERN C#CCCCn1ccc(C)n1 161070446 344184612 /nfs/dbraw/zinc/18/46/12/344184612.db2.gz NOYLRPBESCGPDO-UHFFFAOYSA-N 0 0 148.209 1.605 10 30 ADEERN C#CCCCn1cc(C)cn1 161067040 344184652 /nfs/dbraw/zinc/18/46/52/344184652.db2.gz GPPUEWZHPJBHTA-UHFFFAOYSA-N 0 0 148.209 1.605 10 30 ADEERN CC(C)=CC(=O)c1csnn1 161074821 344184654 /nfs/dbraw/zinc/18/46/54/344184654.db2.gz ZWQIXFJSGBEFPW-UHFFFAOYSA-N 0 0 168.221 1.687 10 30 ADEERN N#C[C@@H](NC1CC1)c1nccs1 161411566 344190578 /nfs/dbraw/zinc/19/05/78/344190578.db2.gz OTGAXQCHWJVGLP-SSDOTTSWSA-N 0 0 179.248 1.460 10 30 ADEERN O=C1C=CO[C@H](c2cncs2)C1 161719052 344196679 /nfs/dbraw/zinc/19/66/79/344196679.db2.gz NKKOPNOVEDGZGA-ZETCQYMHSA-N 0 0 181.216 1.687 10 30 ADEERN CO[C@@H](C#N)c1cncs1 161737200 344196877 /nfs/dbraw/zinc/19/68/77/344196877.db2.gz OAOOSHFHMZNKII-YFKPBYRVSA-N 0 0 154.194 1.354 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1nccs1 161770382 344197618 /nfs/dbraw/zinc/19/76/18/344197618.db2.gz WCWHSEIUSBNPST-RQJHMYQMSA-N 0 0 182.248 1.726 10 30 ADEERN C#CC[C@H](O)[C@@H]1CCSC1 162202687 344204979 /nfs/dbraw/zinc/20/49/79/344204979.db2.gz UBHNKHOQJZHYJH-SFYZADRCSA-N 0 0 156.250 1.124 10 30 ADEERN C#CC[C@H](O)c1cncc(F)c1 162206434 344205381 /nfs/dbraw/zinc/20/53/81/344205381.db2.gz NQNMXQBWJPHWGY-VIFPVBQESA-N 0 0 165.167 1.277 10 30 ADEERN C=CCC(=O)Nc1cccc(F)n1 162234215 344205470 /nfs/dbraw/zinc/20/54/70/344205470.db2.gz ONPJZUGSEQIDMH-UHFFFAOYSA-N 0 0 180.182 1.735 10 30 ADEERN O=C(C1=COCCC1)c1csnn1 161930844 344200568 /nfs/dbraw/zinc/20/05/68/344200568.db2.gz RIXSSVNFKKEFRN-UHFFFAOYSA-N 0 0 196.231 1.415 10 30 ADEERN CC#CCCC(=O)c1snnc1C 162009954 344202164 /nfs/dbraw/zinc/20/21/64/344202164.db2.gz YJLOWIDTUXMAED-UHFFFAOYSA-N 0 0 194.259 1.833 10 30 ADEERN Cc1ccc([C@@H]2OCC[C@H]2C#N)cn1 162428346 344208027 /nfs/dbraw/zinc/20/80/27/344208027.db2.gz BNQVETUVAFLRSG-GXSJLCMTSA-N 0 0 188.230 1.991 10 30 ADEERN CC(=O)/C=C/c1ccc(C)nc1 162426574 344208036 /nfs/dbraw/zinc/20/80/36/344208036.db2.gz KLDRJTCJDAAPJG-GQCTYLIASA-N 0 0 161.204 1.992 10 30 ADEERN C[C@@H](CO)SCCC#N 162422166 344208076 /nfs/dbraw/zinc/20/80/76/344208076.db2.gz XIRVNVKJKVZTDA-LURJTMIESA-N 0 0 145.227 1.014 10 30 ADEERN Cc1ccc([C@H]2OCC[C@H]2C#N)cn1 162428213 344208080 /nfs/dbraw/zinc/20/80/80/344208080.db2.gz BNQVETUVAFLRSG-ONGXEEELSA-N 0 0 188.230 1.991 10 30 ADEERN C[C@H](CO)Sc1ccc(C#N)nc1 162418413 344208121 /nfs/dbraw/zinc/20/81/21/344208121.db2.gz LGRWSXIZIYBAQU-SSDOTTSWSA-N 0 0 194.259 1.426 10 30 ADEERN C[C@](N)(C#N)Cc1cccc(F)c1 162581090 344210438 /nfs/dbraw/zinc/21/04/38/344210438.db2.gz BRMKWPBTCDGVCV-SNVBAGLBSA-N 0 0 178.210 1.609 10 30 ADEERN C[C@@H](N1C[C@H](C#N)CC1=O)C(C)(C)C 162910920 344215441 /nfs/dbraw/zinc/21/54/41/344215441.db2.gz JKTDTCPAMVSPCI-BDAKNGLRSA-N 0 0 194.278 1.793 10 30 ADEERN NN=C(N)c1cccc(F)c1Cl 162607806 344210809 /nfs/dbraw/zinc/21/08/09/344210809.db2.gz ORRLWWXKSBETPP-UHFFFAOYSA-N 0 0 187.605 1.058 10 30 ADEERN C#CCCCNc1cnn(C)c1 163100710 344219430 /nfs/dbraw/zinc/21/94/30/344219430.db2.gz QWRFIULQMMVZHS-UHFFFAOYSA-N 0 0 163.224 1.245 10 30 ADEERN C#CCCC[C@H]1CSCC1=O 163151635 344219860 /nfs/dbraw/zinc/21/98/60/344219860.db2.gz HCYZPTLLWLXHTN-QMMMGPOBSA-N 0 0 168.261 1.722 10 30 ADEERN C#CCCC[C@@H]1CSCC1=O 163151529 344219935 /nfs/dbraw/zinc/21/99/35/344219935.db2.gz HCYZPTLLWLXHTN-MRVPVSSYSA-N 0 0 168.261 1.722 10 30 ADEERN CCc1nnc(N=[N+]=[N-])nc1CC 163180352 344219974 /nfs/dbraw/zinc/21/99/74/344219974.db2.gz DWHKBFLTRADDPV-UHFFFAOYSA-N 0 0 178.199 1.938 10 30 ADEERN C[C@H]1CN([C@H](C)CC#N)C[C@@H](C)O1 163201613 344220288 /nfs/dbraw/zinc/22/02/88/344220288.db2.gz KVMZNJHBQQNBDQ-BBBLOLIVSA-N 0 0 182.267 1.398 10 30 ADEERN Cc1cc(F)ccc1C/C(N)=N/O 163297622 344221616 /nfs/dbraw/zinc/22/16/16/344221616.db2.gz QDVDFPQJGVUJNG-UHFFFAOYSA-N 0 0 182.198 1.423 10 30 ADEERN O=C[C@H](O)c1ccc2[nH]ccc2c1 163311201 344222163 /nfs/dbraw/zinc/22/21/63/344222163.db2.gz AKEKTDGRUVVQOV-JTQLQIEISA-N 0 0 175.187 1.400 10 30 ADEERN OCCCC#CCc1ccncc1 163523683 344224621 /nfs/dbraw/zinc/22/46/21/344224621.db2.gz TUADAKYGUGDMFT-UHFFFAOYSA-N 0 0 175.231 1.400 10 30 ADEERN C=C[C@@H](C)NC(=O)c1ccc(O)cc1 163682454 344226867 /nfs/dbraw/zinc/22/68/67/344226867.db2.gz FUIRFRSXZFYBDD-MRVPVSSYSA-N 0 0 191.230 1.697 10 30 ADEERN C#C[C@H](N)c1snnc1C(C)(C)C 163721564 344227875 /nfs/dbraw/zinc/22/78/75/344227875.db2.gz PINNYMYBFLHRNJ-LURJTMIESA-N 0 0 195.291 1.469 10 30 ADEERN CSCC(=O)NCC(C)(C)C#N 163791007 344230298 /nfs/dbraw/zinc/23/02/98/344230298.db2.gz OSSIITIVFHEHRI-UHFFFAOYSA-N 0 0 186.280 1.015 10 30 ADEERN Cc1ccc(F)cc1C[C@@](C)(O)C=O 163862832 344231739 /nfs/dbraw/zinc/23/17/39/344231739.db2.gz BKYMNFLZGXQVJV-LLVKDONJSA-N 0 0 196.221 1.627 10 30 ADEERN C=C[C@@H](NC)c1csc(C)n1 163855713 344231741 /nfs/dbraw/zinc/23/17/41/344231741.db2.gz BVLYQILRSDMBDJ-SSDOTTSWSA-N 0 0 168.265 1.898 10 30 ADEERN CC[C@H]1CCC[C@]12CO2 164065796 344236365 /nfs/dbraw/zinc/23/63/65/344236365.db2.gz UNLIWCREUSUODX-YUMQZZPRSA-N 0 0 126.199 1.966 10 30 ADEERN C=C(C)[C@@H](NC)c1cnsn1 164077831 344236367 /nfs/dbraw/zinc/23/63/67/344236367.db2.gz KCYSOKMJPVNFAZ-SSDOTTSWSA-N 0 0 169.253 1.375 10 30 ADEERN CC[C@@H]1CCC[C@]12CO2 164065699 344236398 /nfs/dbraw/zinc/23/63/98/344236398.db2.gz UNLIWCREUSUODX-SFYZADRCSA-N 0 0 126.199 1.966 10 30 ADEERN C=C(C)[C@@H](NC)c1csnn1 164070085 344236450 /nfs/dbraw/zinc/23/64/50/344236450.db2.gz GVLJOLAWBITVIW-SSDOTTSWSA-N 0 0 169.253 1.375 10 30 ADEERN C=C(C)[C@H](NC)c1csnn1 164069972 344236455 /nfs/dbraw/zinc/23/64/55/344236455.db2.gz GVLJOLAWBITVIW-ZETCQYMHSA-N 0 0 169.253 1.375 10 30 ADEERN CC[C@H](C)CC(=O)N(CC)CC#N 164364032 344243278 /nfs/dbraw/zinc/24/32/78/344243278.db2.gz BNBKRSAVTFNEDV-VIFPVBQESA-N 0 0 182.267 1.795 10 30 ADEERN C=C[C@H](C)Nc1nnc(C)c(C)n1 164515211 344246220 /nfs/dbraw/zinc/24/62/20/344246220.db2.gz HODHPKYECZRMQS-LURJTMIESA-N 0 0 178.239 1.475 10 30 ADEERN CC#CCCNC(=O)c1oncc1C 164585383 344247213 /nfs/dbraw/zinc/24/72/13/344247213.db2.gz OEXXQIZYIGSMLV-UHFFFAOYSA-N 0 0 192.218 1.126 10 30 ADEERN C#C[C@H](C)Nc1ccc(C#N)cn1 164857245 344253298 /nfs/dbraw/zinc/25/32/98/344253298.db2.gz FNIBJRNKXZSBNV-QMMMGPOBSA-N 0 0 171.203 1.387 10 30 ADEERN CC#CC[C@@H](O)c1cnccc1C 164869747 344253733 /nfs/dbraw/zinc/25/37/33/344253733.db2.gz IEBVVGOMMKNAFI-LLVKDONJSA-N 0 0 175.231 1.837 10 30 ADEERN CC(C)Oc1ccnc(CC#N)n1 164887516 344254038 /nfs/dbraw/zinc/25/40/38/344254038.db2.gz MFDCFINVMHSWLM-UHFFFAOYSA-N 0 0 177.207 1.330 10 30 ADEERN C=CC[C@H](C)Nc1cc(N)ncn1 165113303 344258539 /nfs/dbraw/zinc/25/85/39/344258539.db2.gz PDDINNJCSJBVLE-ZETCQYMHSA-N 0 0 178.239 1.435 10 30 ADEERN C=CCCNc1cc(N)ncn1 165113174 344258589 /nfs/dbraw/zinc/25/85/89/344258589.db2.gz JAUPBJOQZDYYOT-UHFFFAOYSA-N 0 0 164.212 1.047 10 30 ADEERN C=CCN(CC=C)c1cc(N)ncn1 165107757 344258613 /nfs/dbraw/zinc/25/86/13/344258613.db2.gz ZTOYEMOXCWUDGO-UHFFFAOYSA-N 0 0 190.250 1.237 10 30 ADEERN N#CCc1ccc(F)c(O)c1F 165160104 344259050 /nfs/dbraw/zinc/25/90/50/344259050.db2.gz IZXUQEMMPUZHCV-UHFFFAOYSA-N 0 0 169.130 1.736 10 30 ADEERN C#C[C@@H](C)NC(=O)CC(C)C 165220771 344260060 /nfs/dbraw/zinc/26/00/60/344260060.db2.gz GBUYPHQYUDHKGA-MRVPVSSYSA-N 0 0 153.225 1.170 10 30 ADEERN C#C[C@H](C)NC(=O)c1ccsc1 165250722 344260395 /nfs/dbraw/zinc/26/03/95/344260395.db2.gz DRFNOLZOJYHJBR-ZETCQYMHSA-N 0 0 179.244 1.500 10 30 ADEERN C=C[C@@H](NN)c1cccs1 165813980 344270634 /nfs/dbraw/zinc/27/06/34/344270634.db2.gz LHQVHMFFDQFEKN-ZCFIWIBFSA-N 0 0 154.238 1.439 10 30 ADEERN C=C[C@H](NN)c1cccs1 165813870 344270649 /nfs/dbraw/zinc/27/06/49/344270649.db2.gz LHQVHMFFDQFEKN-LURJTMIESA-N 0 0 154.238 1.439 10 30 ADEERN C#CC[C@H](NN)c1cccs1 165848715 344271123 /nfs/dbraw/zinc/27/11/23/344271123.db2.gz NWUBJSNSKHDKMB-ZETCQYMHSA-N 0 0 166.249 1.276 10 30 ADEERN CC(C)(O)C#CCc1ccncc1 165961444 344272880 /nfs/dbraw/zinc/27/28/80/344272880.db2.gz HCIMALORTYUUMM-UHFFFAOYSA-N 0 0 175.231 1.398 10 30 ADEERN C#C[C@H](NN)c1cccc(Cl)c1 165988709 344273411 /nfs/dbraw/zinc/27/34/11/344273411.db2.gz MUHHZYIEQXIOLD-VIFPVBQESA-N 0 0 180.638 1.478 10 30 ADEERN Cc1cnc(CS)nc1 166032873 344273786 /nfs/dbraw/zinc/27/37/86/344273786.db2.gz CAGSHCREMZIIAE-UHFFFAOYSA-N 0 0 140.211 1.215 10 30 ADEERN CC1=CCN(C(=O)C2(C#N)CC2)CC1 166066165 344274272 /nfs/dbraw/zinc/27/42/72/344274272.db2.gz AWJZRSCSYXREAR-UHFFFAOYSA-N 0 0 190.246 1.469 10 30 ADEERN Cc1c(CC#N)ccc(N)c1F 166060262 344274281 /nfs/dbraw/zinc/27/42/81/344274281.db2.gz WUDMNZJUXLCWKX-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN O=C1C=C(N2CC=CCC2)CC1 166074119 344274313 /nfs/dbraw/zinc/27/43/13/344274313.db2.gz VPVBULHMHKYBTA-UHFFFAOYSA-N 0 0 163.220 1.495 10 30 ADEERN C#CCN(C)C(=O)c1ccc(O)cc1 166105799 344275053 /nfs/dbraw/zinc/27/50/53/344275053.db2.gz QIRWKCBSQPOMOI-UHFFFAOYSA-N 0 0 189.214 1.097 10 30 ADEERN N#Cc1nnc(-c2ccccc2F)o1 166153949 344275509 /nfs/dbraw/zinc/27/55/09/344275509.db2.gz PIKNCOXROYYHFN-UHFFFAOYSA-N 0 0 189.149 1.747 10 30 ADEERN C#C[C@@]1(O)CCCc2occc21 166151722 344275530 /nfs/dbraw/zinc/27/55/30/344275530.db2.gz PWIHQMGGWQMUOG-SNVBAGLBSA-N 0 0 162.188 1.437 10 30 ADEERN C#CC[C@H](NN)c1ccc(C)cc1 165949136 344272654 /nfs/dbraw/zinc/27/26/54/344272654.db2.gz CGNQYAHTTHNNEL-NSHDSACASA-N 0 0 174.247 1.523 10 30 ADEERN C=C(C)[C@H](NN)c1ccncc1 166316189 344278938 /nfs/dbraw/zinc/27/89/38/344278938.db2.gz PDZYXNKQVRENJY-VIFPVBQESA-N 0 0 163.224 1.162 10 30 ADEERN CC(C)(C)[C@@H]1CCN(/C(N)=[NH+]/O)C1 166724527 344287828 /nfs/dbraw/zinc/28/78/28/344287828.db2.gz MJGZWNVIRZZZQS-SSDOTTSWSA-N 0 0 185.271 1.058 10 30 ADEERN CC1(C)CC[C@H](CS)O1 166169021 344276039 /nfs/dbraw/zinc/27/60/39/344276039.db2.gz BOYLRFRBLXWFOQ-ZCFIWIBFSA-N 0 0 146.255 1.874 10 30 ADEERN CN(CC#N)C[C@@H]1CCC(C)(C)O1 166169660 344276046 /nfs/dbraw/zinc/27/60/46/344276046.db2.gz IDGQFZZHMGXAFT-VIFPVBQESA-N 0 0 182.267 1.399 10 30 ADEERN C=C[C@H](C)n1c(C)nc(Cl)cc1=O 166202341 344276497 /nfs/dbraw/zinc/27/64/97/344276497.db2.gz KDJPRGWPANRIQI-LURJTMIESA-N 0 0 198.653 1.952 10 30 ADEERN C#C[C@@H](C)Nc1cccc(C)n1 166898731 344292503 /nfs/dbraw/zinc/29/25/03/344292503.db2.gz TZFGCWNNHDJPHE-MRVPVSSYSA-N 0 0 160.220 1.824 10 30 ADEERN C#C[C@@H](NN)c1cccc(C)c1 167017751 344295395 /nfs/dbraw/zinc/29/53/95/344295395.db2.gz FMSAWCOCGGNOCJ-SNVBAGLBSA-N 0 0 160.220 1.133 10 30 ADEERN Cc1cccnc1CN(C)[C@@H](C)C#N 167064558 344296282 /nfs/dbraw/zinc/29/62/82/344296282.db2.gz HJHLZCNEIUDZPZ-JTQLQIEISA-N 0 0 189.262 1.734 10 30 ADEERN CO[C@H](C)CN1CCCC[C@@H]1C#N 167144407 344298209 /nfs/dbraw/zinc/29/82/09/344298209.db2.gz WWIWBASAJJPQTN-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN CC(C)(C)[C@@H]1CC(=O)N(CCC#N)C1 167259482 344301449 /nfs/dbraw/zinc/30/14/49/344301449.db2.gz JIYWXDJFTZXFHJ-SECBINFHSA-N 0 0 194.278 1.795 10 30 ADEERN C=CC(=O)c1coc(C)c1 167355528 344303462 /nfs/dbraw/zinc/30/34/62/344303462.db2.gz XQTZSYQRGBRGMV-UHFFFAOYSA-N 0 0 136.150 1.957 10 30 ADEERN O=C(C1=CCCCO1)C(F)F 167526278 344307320 /nfs/dbraw/zinc/30/73/20/344307320.db2.gz JWXZKSJHIPDKLR-UHFFFAOYSA-N 0 0 162.135 1.515 10 30 ADEERN C=C(C)CN/C(=N/C#N)SC 167605249 344309483 /nfs/dbraw/zinc/30/94/83/344309483.db2.gz RBXLWZLTOHTNMP-UHFFFAOYSA-N 0 0 169.253 1.352 10 30 ADEERN C=C(C)CNc1ccnc(N(C)C)n1 167632861 344310249 /nfs/dbraw/zinc/31/02/49/344310249.db2.gz CWWNWKHERAWRQA-UHFFFAOYSA-N 0 0 192.266 1.531 10 30 ADEERN C#CCC(=O)[C@H]1OCC[C@H]1C 167694744 344311621 /nfs/dbraw/zinc/31/16/21/344311621.db2.gz VFQVDHZDYJPHGH-APPZFPTMSA-N 0 0 152.193 1.004 10 30 ADEERN C#CCC(=O)[C@@H]1OCC[C@H]1C 167694955 344311626 /nfs/dbraw/zinc/31/16/26/344311626.db2.gz VFQVDHZDYJPHGH-VXNVDRBHSA-N 0 0 152.193 1.004 10 30 ADEERN C=C=CC(=O)c1ccc(C)o1 167692958 344311708 /nfs/dbraw/zinc/31/17/08/344311708.db2.gz DAEKONRPDCGTHL-UHFFFAOYSA-N 0 0 148.161 1.794 10 30 ADEERN C=C(C)[C@@H](NN)C1CCCC1 167732346 344313077 /nfs/dbraw/zinc/31/30/77/344313077.db2.gz HZWFMTNEZNPINK-SECBINFHSA-N 0 0 154.257 1.585 10 30 ADEERN CC#CCNc1cccc(OC)n1 168003960 344318565 /nfs/dbraw/zinc/31/85/65/344318565.db2.gz GHORQPDKWQNYDZ-UHFFFAOYSA-N 0 0 176.219 1.525 10 30 ADEERN CC#CCNc1ncccc1OC 168009002 344318910 /nfs/dbraw/zinc/31/89/10/344318910.db2.gz JEFNSPWJDWNKFC-UHFFFAOYSA-N 0 0 176.219 1.525 10 30 ADEERN C=C(C)CCN(CC)CC(=O)OCC 168019993 344319132 /nfs/dbraw/zinc/31/91/32/344319132.db2.gz DNPZSZSSHBBHGX-UHFFFAOYSA-N 0 0 199.294 1.838 10 30 ADEERN O=C(C1=CCCO1)c1ccc(F)cn1 168103114 344320840 /nfs/dbraw/zinc/32/08/40/344320840.db2.gz INLREGMYRVIDRR-UHFFFAOYSA-N 0 0 193.177 1.708 10 30 ADEERN CC#CCC(=O)[C@H]1CC[C@H](C)O1 167892928 344316546 /nfs/dbraw/zinc/31/65/46/344316546.db2.gz ISJHZAAREQGLOJ-WCBMZHEXSA-N 0 0 166.220 1.536 10 30 ADEERN C=C(Cl)CN[C@@H](C#N)CC 167898841 344316549 /nfs/dbraw/zinc/31/65/49/344316549.db2.gz VZLNQIGQCZMWAA-SSDOTTSWSA-N 0 0 158.632 1.631 10 30 ADEERN C=C(Cl)CN[C@H](C)C#N 167898660 344316551 /nfs/dbraw/zinc/31/65/51/344316551.db2.gz OXPWOUVZDIZBSX-ZCFIWIBFSA-N 0 0 144.605 1.241 10 30 ADEERN CC#CCC(=O)[C@@H]1CC[C@H](C)O1 167892829 344316552 /nfs/dbraw/zinc/31/65/52/344316552.db2.gz ISJHZAAREQGLOJ-WPRPVWTQSA-N 0 0 166.220 1.536 10 30 ADEERN C=C(Cl)CN[C@H](C#N)CC 167898774 344316559 /nfs/dbraw/zinc/31/65/59/344316559.db2.gz VZLNQIGQCZMWAA-ZETCQYMHSA-N 0 0 158.632 1.631 10 30 ADEERN C[C@@]1(C=O)COc2ccccc2C1 167904845 344316570 /nfs/dbraw/zinc/31/65/70/344316570.db2.gz IONPMPBPWSRHEA-LLVKDONJSA-N 0 0 176.215 1.827 10 30 ADEERN N#CCCN(C#N)c1ccccc1 167913553 344317218 /nfs/dbraw/zinc/31/72/18/344317218.db2.gz HXBIFQHBAHWVCN-UHFFFAOYSA-N 0 0 171.203 1.888 10 30 ADEERN C=CC(=O)c1ccc(C)c(N)c1 167918668 344317219 /nfs/dbraw/zinc/31/72/19/344317219.db2.gz CCNMNJJYGIUKKD-UHFFFAOYSA-N 0 0 161.204 1.946 10 30 ADEERN C#CC(=O)c1cccc(C)c1F 168769669 344336607 /nfs/dbraw/zinc/33/66/07/344336607.db2.gz QIOZVBDKZJJNPX-UHFFFAOYSA-N 0 0 162.163 1.950 10 30 ADEERN N#C[C@@H]1CNCC2(CCCC2)CO1 168772486 344336951 /nfs/dbraw/zinc/33/69/51/344336951.db2.gz LNTULNJNBKGDCY-SECBINFHSA-N 0 0 180.251 1.059 10 30 ADEERN CCOC(=O)C#Cc1ccc(F)cn1 168813110 344337507 /nfs/dbraw/zinc/33/75/07/344337507.db2.gz UCPKWFDSICNZJV-UHFFFAOYSA-N 0 0 193.177 1.135 10 30 ADEERN C=CCn1c(=O)ccc2ncccc21 168785748 344337556 /nfs/dbraw/zinc/33/75/56/344337556.db2.gz VNMJGNAVGXNFSA-UHFFFAOYSA-N 0 0 186.214 1.583 10 30 ADEERN C/C=C/CCNc1nnccc1C#N 168826524 344338345 /nfs/dbraw/zinc/33/83/45/344338345.db2.gz SBDJAQDEXYAZQC-NSCUHMNNSA-N 0 0 188.234 1.726 10 30 ADEERN O=C(C1=CCCO1)c1cnsn1 168359312 344329493 /nfs/dbraw/zinc/32/94/93/344329493.db2.gz SZLXMGURNWKJAH-UHFFFAOYSA-N 0 0 182.204 1.025 10 30 ADEERN N#Cc1cccc(CC=O)c1F 168470042 344331333 /nfs/dbraw/zinc/33/13/33/344331333.db2.gz SRXGNUFGYMKRPX-UHFFFAOYSA-N 0 0 163.151 1.439 10 30 ADEERN C#C[C@](C)(O)c1ccc(O)cc1 168461337 344331369 /nfs/dbraw/zinc/33/13/69/344331369.db2.gz JULGORZJFWTPSC-JTQLQIEISA-N 0 0 162.188 1.233 10 30 ADEERN C#C[C@H](NN)c1ccc(F)cc1Cl 169014421 344342483 /nfs/dbraw/zinc/34/24/83/344342483.db2.gz JTUSETUBFLREBQ-VIFPVBQESA-N 0 0 198.628 1.617 10 30 ADEERN C=C(C)CC(=O)[C@H]1OCC[C@@H]1C 169120460 344345711 /nfs/dbraw/zinc/34/57/11/344345711.db2.gz OHEDTTVABJUCTQ-WPRPVWTQSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)=CC(=O)[C@H]1OCC[C@H]1C 169146221 344346697 /nfs/dbraw/zinc/34/66/97/344346697.db2.gz HNVPSWYLKHUWAP-SCZZXKLOSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)=CC(=O)[C@@H]1OCC[C@@H]1C 169146453 344346699 /nfs/dbraw/zinc/34/66/99/344346699.db2.gz HNVPSWYLKHUWAP-WCBMZHEXSA-N 0 0 168.236 1.947 10 30 ADEERN C#C[C@H](NN)c1ccc(F)c(Cl)c1 169224553 344348889 /nfs/dbraw/zinc/34/88/89/344348889.db2.gz AWULNUFOIMUNCZ-VIFPVBQESA-N 0 0 198.628 1.617 10 30 ADEERN C=CCCNC(=O)[C@@]1(C)CCCO1 168927049 344339889 /nfs/dbraw/zinc/33/98/89/344339889.db2.gz IQQVPRZLFMITLM-SNVBAGLBSA-N 0 0 183.251 1.248 10 30 ADEERN C#CC(=O)Oc1cccc(OC)c1 168958086 344340916 /nfs/dbraw/zinc/34/09/16/344340916.db2.gz GXEWBZZKZMQIMV-UHFFFAOYSA-N 0 0 176.171 1.234 10 30 ADEERN C=C(C)CCN[C@H](C(=O)OC)C(C)C 168957363 344340945 /nfs/dbraw/zinc/34/09/45/344340945.db2.gz XGHJVUAIJHHZLK-JTQLQIEISA-N 0 0 199.294 1.740 10 30 ADEERN C[C@@H]1CCCCN1C(=O)CCS 170230812 344353110 /nfs/dbraw/zinc/35/31/10/344353110.db2.gz SNVNXBYMFLCYNK-MRVPVSSYSA-N 0 0 187.308 1.707 10 30 ADEERN CCOC(=O)/C=C/C#C[Si](C)(C)C 196252109 344356423 /nfs/dbraw/zinc/35/64/23/344356423.db2.gz RRWCTUSPAWFXDF-SOFGYWHQSA-N 0 0 196.322 1.987 10 30 ADEERN C=C(C)CC(=O)C(C)(C)[C@@H](C)O 196248321 344356436 /nfs/dbraw/zinc/35/64/36/344356436.db2.gz GRTLEMOYXJOOQJ-MRVPVSSYSA-N 0 0 170.252 1.929 10 30 ADEERN N#CC1(N2CCCCC2)CC1 196677109 344358414 /nfs/dbraw/zinc/35/84/14/344358414.db2.gz VACSBVUZFRICRK-UHFFFAOYSA-N 0 0 150.225 1.528 10 30 ADEERN C#CCOC[C@@H]1O[C@H]1c1ccccc1 200060176 344362346 /nfs/dbraw/zinc/36/23/46/344362346.db2.gz PERMHGJTJXHKQJ-RYUDHWBXSA-N 0 0 188.226 1.776 10 30 ADEERN C/C(=N\N(C)C)C(F)(F)F 200208478 344362961 /nfs/dbraw/zinc/36/29/61/344362961.db2.gz WRDLCZTWMAEFTJ-RUDMXATFSA-N 0 0 154.135 1.486 10 30 ADEERN N#Cc1c[nH]c(=O)c2c1CCCC2 204004857 344368847 /nfs/dbraw/zinc/36/88/47/344368847.db2.gz CUZPXTRMHIJHFD-UHFFFAOYSA-N 0 0 174.203 1.125 10 30 ADEERN C[C@@H]1C[C@@]1(C)C#N 204378524 344369685 /nfs/dbraw/zinc/36/96/85/344369685.db2.gz ZWECSSDPWNBWLT-RITPCOANSA-N 0 0 95.145 1.556 10 30 ADEERN COC(=O)/C=C/CC(C)(C)CC=O 207165825 344376151 /nfs/dbraw/zinc/37/61/51/344376151.db2.gz JGPUFOOIPFJNQW-SNAWJCMRSA-N 0 0 184.235 1.721 10 30 ADEERN COC(=O)/C=C\CC(C)(C)CC=O 207165781 344376175 /nfs/dbraw/zinc/37/61/75/344376175.db2.gz JGPUFOOIPFJNQW-PLNGDYQASA-N 0 0 184.235 1.721 10 30 ADEERN Cc1ccnc2sc(C#N)nc12 207072205 344376183 /nfs/dbraw/zinc/37/61/83/344376183.db2.gz UCGAVCCEZBTOSP-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN CCCC(=O)O/N=C/c1ccco1 207654140 344376493 /nfs/dbraw/zinc/37/64/93/344376493.db2.gz HJHMNCXNIHTDCH-JXMROGBWSA-N 0 0 181.191 1.957 10 30 ADEERN C=C[C@H]1OC(C)(C)O[C@@H]1CCO 209173906 344376713 /nfs/dbraw/zinc/37/67/13/344376713.db2.gz ZGIROSVQTHFTGE-HTQZYQBOSA-N 0 0 172.224 1.075 10 30 ADEERN C#Cc1ccc(N(C)C)cn1 209785111 344377104 /nfs/dbraw/zinc/37/71/04/344377104.db2.gz IMLHPDXKVUQLMP-UHFFFAOYSA-N 0 0 146.193 1.129 10 30 ADEERN C=CCC[C@H](O)[C@H]1COC(C)(C)O1 209483240 344377124 /nfs/dbraw/zinc/37/71/24/344377124.db2.gz XJSFRPDSKRKHNP-DTWKUNHWSA-N 0 0 186.251 1.465 10 30 ADEERN CCCNc1nccc(C#N)c1N 214943912 344384389 /nfs/dbraw/zinc/38/43/89/344384389.db2.gz SCXGJHVOIIBNOD-UHFFFAOYSA-N 0 0 176.223 1.357 10 30 ADEERN CC[C@H](C)Nc1nccc(C#N)c1N 214957602 344384391 /nfs/dbraw/zinc/38/43/91/344384391.db2.gz DQFODLBNNVUJAP-ZETCQYMHSA-N 0 0 190.250 1.746 10 30 ADEERN CC[C@@H](C)Nc1nccc(C#N)c1N 214957551 344384466 /nfs/dbraw/zinc/38/44/66/344384466.db2.gz DQFODLBNNVUJAP-SSDOTTSWSA-N 0 0 190.250 1.746 10 30 ADEERN COc1ccc(Cl)c(C#N)n1 214936429 344384483 /nfs/dbraw/zinc/38/44/83/344384483.db2.gz JNOTWDFNPXYBGS-UHFFFAOYSA-N 0 0 168.583 1.615 10 30 ADEERN CC(C)Nc1nccc(C#N)c1N 214951224 344384484 /nfs/dbraw/zinc/38/44/84/344384484.db2.gz NJAJKAGRLFQCIG-UHFFFAOYSA-N 0 0 176.223 1.356 10 30 ADEERN C[C@H]1C[C@H]1Nc1nccc(C#N)c1N 214968012 344384485 /nfs/dbraw/zinc/38/44/85/344384485.db2.gz LPDVYWCZAIPNQQ-POYBYMJQSA-N 0 0 188.234 1.356 10 30 ADEERN C[C@H]1C[C@@H]1Nc1nccc(C#N)c1N 214967914 344384487 /nfs/dbraw/zinc/38/44/87/344384487.db2.gz LPDVYWCZAIPNQQ-XPUUQOCRSA-N 0 0 188.234 1.356 10 30 ADEERN C#CC[C@]1(O)CCc2c(F)cccc21 215015719 344385000 /nfs/dbraw/zinc/38/50/00/344385000.db2.gz CGXSRJIMZFXXPC-LBPRGKRZSA-N 0 0 190.217 1.983 10 30 ADEERN C#CC[C@@]1(O)CCc2c(F)cccc21 215015769 344385001 /nfs/dbraw/zinc/38/50/01/344385001.db2.gz CGXSRJIMZFXXPC-GFCCVEGCSA-N 0 0 190.217 1.983 10 30 ADEERN CC#CCNN1[C@H](C)CCC[C@H]1C 215068116 344385448 /nfs/dbraw/zinc/38/54/48/344385448.db2.gz COUULCMEVCXKTQ-GHMZBOCLSA-N 0 0 180.295 1.777 10 30 ADEERN COC(=O)[C@]12O[C@H]1Cc1ccccc12 216824510 344399675 /nfs/dbraw/zinc/39/96/75/344399675.db2.gz JQOVAZWDKGCNMU-GXSJLCMTSA-N 0 0 190.198 1.010 10 30 ADEERN CC[C@@H](C#N)N1CCCO[C@@H](C)C1 217570459 344403565 /nfs/dbraw/zinc/40/35/65/344403565.db2.gz XPKRRCYVFWCIOR-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@H](C#N)N[C@H]1CCOC(C)(C)C1 215615914 344390802 /nfs/dbraw/zinc/39/08/02/344390802.db2.gz DIAUSRXPDMDLLK-BDAKNGLRSA-N 0 0 182.267 1.446 10 30 ADEERN CN1Cc2cccc(C#N)c2C1 217935689 344408101 /nfs/dbraw/zinc/40/81/01/344408101.db2.gz XNSBZKGIMJZLAR-UHFFFAOYSA-N 0 0 158.204 1.504 10 30 ADEERN C[C@H](S)C(=O)NC1CCCCC1 217941871 344408529 /nfs/dbraw/zinc/40/85/29/344408529.db2.gz KZOLJNPVCDLCNE-ZETCQYMHSA-N 0 0 187.308 1.754 10 30 ADEERN C#CCCNc1ncnc(CC)c1F 218018334 344408920 /nfs/dbraw/zinc/40/89/20/344408920.db2.gz OTBIGSPPRBKLPW-UHFFFAOYSA-N 0 0 193.225 1.613 10 30 ADEERN CC#Cc1cc(Cl)ncn1 218003716 344408946 /nfs/dbraw/zinc/40/89/46/344408946.db2.gz NHTBFVHIYXFDEZ-UHFFFAOYSA-N 0 0 152.584 1.501 10 30 ADEERN C#C[C@H](C)N(C)C(=O)c1cccs1 218156202 344410336 /nfs/dbraw/zinc/41/03/36/344410336.db2.gz GUHSPGLXJLQVOZ-QMMMGPOBSA-N 0 0 193.271 1.842 10 30 ADEERN CC=CC(=O)Cc1ccccn1 218236976 344410689 /nfs/dbraw/zinc/41/06/89/344410689.db2.gz AUGVOBQMXUYYDS-DJWKRKHSSA-N 0 0 161.204 1.769 10 30 ADEERN N#Cc1c(F)ccc([C@H]2CO2)c1F 218208109 344410704 /nfs/dbraw/zinc/41/07/04/344410704.db2.gz XOJFOWVNXGSBOK-MRVPVSSYSA-N 0 0 181.141 1.908 10 30 ADEERN CC(C)[C@@](C)(O)[C@]1(C#N)CCCOC1 218247008 344410707 /nfs/dbraw/zinc/41/07/07/344410707.db2.gz ILTKHDLRDZUROH-MNOVXSKESA-N 0 0 197.278 1.714 10 30 ADEERN C[C@@](O)(C1CC1)[C@@]1(C#N)CCCOC1 218248260 344410708 /nfs/dbraw/zinc/41/07/08/344410708.db2.gz NKVMMGGMVMWKIK-GHMZBOCLSA-N 0 0 195.262 1.468 10 30 ADEERN CC(C)[C@](C)(O)[C@@]1(C#N)CCCOC1 218246949 344410709 /nfs/dbraw/zinc/41/07/09/344410709.db2.gz ILTKHDLRDZUROH-WDEREUQCSA-N 0 0 197.278 1.714 10 30 ADEERN Cc1ccccc1C/C=N/O 217599237 344403917 /nfs/dbraw/zinc/40/39/17/344403917.db2.gz RUONHIZBULPVTR-JXMROGBWSA-N 0 0 149.193 1.998 10 30 ADEERN C#CCCN1C(=O)OC[C@@H]1C=C 217869455 344407196 /nfs/dbraw/zinc/40/71/96/344407196.db2.gz UPFBKRUDQWXXFC-QMMMGPOBSA-N 0 0 165.192 1.017 10 30 ADEERN CC(C)(C)[C@H](O)[C@]1(C#N)CCCOC1 218483970 344412843 /nfs/dbraw/zinc/41/28/43/344412843.db2.gz VYHWVIXKEAQOJX-ONGXEEELSA-N 0 0 197.278 1.714 10 30 ADEERN CC(C)C[C@@H](O)[C@]1(C#N)CCCOC1 218456985 344412938 /nfs/dbraw/zinc/41/29/38/344412938.db2.gz HHNFYTLJIWFFHP-MNOVXSKESA-N 0 0 197.278 1.714 10 30 ADEERN C[C@H](C#N)[C@H](O)[C@@H]1CC=CCC1 218461446 344412957 /nfs/dbraw/zinc/41/29/57/344412957.db2.gz QEGIDSFMGUUNNJ-BBBLOLIVSA-N 0 0 165.236 1.863 10 30 ADEERN CN[C@@](C)(C#N)CN1CCC[C@@H](C)C1 218828037 344416828 /nfs/dbraw/zinc/41/68/28/344416828.db2.gz RACCEMCHQVYAQL-MNOVXSKESA-N 0 0 195.310 1.220 10 30 ADEERN Cc1cccc2[nH]c(C#N)c(N)c12 219094722 344420047 /nfs/dbraw/zinc/42/00/47/344420047.db2.gz JCAUQPUOWXOWIJ-UHFFFAOYSA-N 0 0 171.203 1.930 10 30 ADEERN C=CC(=O)c1cnc(C)s1 218385149 344412101 /nfs/dbraw/zinc/41/21/01/344412101.db2.gz SUVGMXFYXLTUMK-UHFFFAOYSA-N 0 0 153.206 1.820 10 30 ADEERN N#CC1(C2=CCOC2)CCC1 218364967 344412111 /nfs/dbraw/zinc/41/21/11/344412111.db2.gz OUWBLOJRGGANCN-UHFFFAOYSA-N 0 0 149.193 1.637 10 30 ADEERN CC[C@H](CC#N)[N@@H+]1CCC[C@@H](O)C1 218441390 344412460 /nfs/dbraw/zinc/41/24/60/344412460.db2.gz FGYRKCPDLNNAOV-NXEZZACHSA-N 0 0 182.267 1.135 10 30 ADEERN CC[C@H](C)Nc1ncc(C#N)cc1N 219314864 344422618 /nfs/dbraw/zinc/42/26/18/344422618.db2.gz IHHXBFGTGYOFDN-ZETCQYMHSA-N 0 0 190.250 1.746 10 30 ADEERN N#CCc1cn(-c2ccccn2)cn1 219341912 344422648 /nfs/dbraw/zinc/42/26/48/344422648.db2.gz UNDINDRFERHOQK-UHFFFAOYSA-N 0 0 184.202 1.333 10 30 ADEERN CC(C)(C)Nc1ncc(C#N)cc1N 219314946 344422649 /nfs/dbraw/zinc/42/26/49/344422649.db2.gz HBUWYWWLDCTLBP-UHFFFAOYSA-N 0 0 190.250 1.746 10 30 ADEERN COc1ccccc1C(=O)OCC=O 219772186 344427721 /nfs/dbraw/zinc/42/77/21/344427721.db2.gz TUNMXLDIWAPIIP-UHFFFAOYSA-N 0 0 194.186 1.051 10 30 ADEERN N#Cc1cc(O)cc(OC(F)F)c1 219815847 344428475 /nfs/dbraw/zinc/42/84/75/344428475.db2.gz LXGRWOLRKTVMEP-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN C[C@@](N)(C#N)C1CCC1 219145951 344420669 /nfs/dbraw/zinc/42/06/69/344420669.db2.gz QNTDNXIFQZUIMP-SSDOTTSWSA-N 0 0 124.187 1.027 10 30 ADEERN N#C[C@@H](N)CC1CCCC1 219169402 344420672 /nfs/dbraw/zinc/42/06/72/344420672.db2.gz RNMLIDWDQAVCEM-QMMMGPOBSA-N 0 0 138.214 1.418 10 30 ADEERN C#C[C@@H](NN)c1cccc(Cl)c1C 220626101 344433856 /nfs/dbraw/zinc/43/38/56/344433856.db2.gz FOQZDWWUBORJNB-SNVBAGLBSA-N 0 0 194.665 1.786 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCCSC1 220710419 344435032 /nfs/dbraw/zinc/43/50/32/344435032.db2.gz WKSGWRGIQCGXRP-BDAKNGLRSA-N 0 0 184.308 1.774 10 30 ADEERN Cc1ccc(CC#N)cc1C#N 221737539 344445690 /nfs/dbraw/zinc/44/56/90/344445690.db2.gz JDTNWJPZUFNZGZ-UHFFFAOYSA-N 0 0 156.188 1.933 10 30 ADEERN C=Cc1ccc(O)c(C#N)c1 221180075 344439147 /nfs/dbraw/zinc/43/91/47/344439147.db2.gz IUQTYSYRLPBJFI-UHFFFAOYSA-N 0 0 145.161 1.907 10 30 ADEERN C[C@@H](O)/C=C\C#Cc1ccccc1 221275797 344441325 /nfs/dbraw/zinc/44/13/25/344441325.db2.gz YDRNTNLTAKRHFD-JPVGGKMYSA-N 0 0 172.227 1.975 10 30 ADEERN CCCC(=O)N[C@H]1CCCC[C@H]1C#N 221504678 344443844 /nfs/dbraw/zinc/44/38/44/344443844.db2.gz CIFRUWHTQHOCDB-UWVGGRQHSA-N 0 0 194.278 1.985 10 30 ADEERN COc1ccc(O[C@@H]2CO2)cc1 221627810 344445067 /nfs/dbraw/zinc/44/50/67/344445067.db2.gz YOEYARRQUTZARQ-SECBINFHSA-N 0 0 166.176 1.430 10 30 ADEERN C=CCCCN(C)C(=O)[C@H](C#N)CC 220252886 344431645 /nfs/dbraw/zinc/43/16/45/344431645.db2.gz GSYXFTLIGCVJPL-JTQLQIEISA-N 0 0 194.278 1.961 10 30 ADEERN C[C@@H]1SCCN([C@H](C)C#N)[C@H]1C 222003212 344447959 /nfs/dbraw/zinc/44/79/59/344447959.db2.gz GHYYZCMZKYOPSM-VGMNWLOBSA-N 0 0 184.308 1.724 10 30 ADEERN C#C/C(C)=C/COC 222476933 344452500 /nfs/dbraw/zinc/45/25/00/344452500.db2.gz GQJBQWRJGKVJSL-FNORWQNLSA-N 0 0 110.156 1.212 10 30 ADEERN Cc1cnc(CS)cn1 223583598 344460724 /nfs/dbraw/zinc/46/07/24/344460724.db2.gz HXPODPVGKYVGAG-UHFFFAOYSA-N 0 0 140.211 1.215 10 30 ADEERN CCCCCC[C@@H](O)C#CC(=O)OC 223826510 344463960 /nfs/dbraw/zinc/46/39/60/344463960.db2.gz VMQIEKMBSZDSPR-SNVBAGLBSA-N 0 0 198.262 1.494 10 30 ADEERN N#C[C@@H]1CCOc2ncsc21 223930069 344464481 /nfs/dbraw/zinc/46/44/81/344464481.db2.gz SKKZGICIXBHKKO-YFKPBYRVSA-N 0 0 166.205 1.533 10 30 ADEERN C1CC1CC[C@H]1CO1 223135788 344457637 /nfs/dbraw/zinc/45/76/37/344457637.db2.gz KILGRRVMDLCEQN-ZETCQYMHSA-N 0 0 112.172 1.575 10 30 ADEERN C=CC[C@H]1O[C@H](C(C)C)CC1=O 223296956 344459279 /nfs/dbraw/zinc/45/92/79/344459279.db2.gz XCSWOGGVAMICKQ-ZJUUUORDSA-N 0 0 168.236 1.945 10 30 ADEERN Cc1nn(CC(C)(C)C#N)cc1N 224475213 344469648 /nfs/dbraw/zinc/46/96/48/344469648.db2.gz NFRXDXARTKUCCR-UHFFFAOYSA-N 0 0 178.239 1.324 10 30 ADEERN CC#CCNc1ccnc(Cl)n1 224472054 344469688 /nfs/dbraw/zinc/46/96/88/344469688.db2.gz WCCJRBJAWYKESH-UHFFFAOYSA-N 0 0 181.626 1.565 10 30 ADEERN C#C[C@H](O)c1ccnc(C)c1 224552009 344470218 /nfs/dbraw/zinc/47/02/18/344470218.db2.gz VOKFTKUFSPSSJG-VIFPVBQESA-N 0 0 147.177 1.057 10 30 ADEERN C#CCNCc1ncc(Cl)s1 225299623 344479315 /nfs/dbraw/zinc/47/93/15/344479315.db2.gz SYQWNRCVFXQZBT-UHFFFAOYSA-N 0 0 186.667 1.519 10 30 ADEERN C#C[C@H]1CCCN(C(=O)OC)C1 226087178 344492143 /nfs/dbraw/zinc/49/21/43/344492143.db2.gz DVTDIUFDUZKWTP-QMMMGPOBSA-N 0 0 167.208 1.098 10 30 ADEERN CO[C@@H](C)/C=C(/C)C(C)=O 226122747 344492774 /nfs/dbraw/zinc/49/27/74/344492774.db2.gz KIFBWPKHCHYBNE-RBSILHGTSA-N 0 0 142.198 1.557 10 30 ADEERN C#CCOc1cccc(C#N)c1N 226393785 344501677 /nfs/dbraw/zinc/50/16/77/344501677.db2.gz GQIAUVNBNGFRPO-UHFFFAOYSA-N 0 0 172.187 1.152 10 30 ADEERN Cc1ccc(OC[C@H]2CO2)cc1F 226416890 344502209 /nfs/dbraw/zinc/50/22/09/344502209.db2.gz RWCQZLUTWCOCCE-VIFPVBQESA-N 0 0 182.194 1.912 10 30 ADEERN C=CC(=O)c1cc(C)ccc1N 226505703 344505132 /nfs/dbraw/zinc/50/51/32/344505132.db2.gz OPLVLTQXMXULKQ-UHFFFAOYSA-N 0 0 161.204 1.946 10 30 ADEERN C[C@@H]1CCC[C@@](CO)(N[C@H](C)C#N)C1 226677125 344510029 /nfs/dbraw/zinc/51/00/29/344510029.db2.gz RPXAZPOROLEEDS-GMTAPVOTSA-N 0 0 196.294 1.429 10 30 ADEERN C#CCNC(=O)[C@@H]1CCCCC1(C)C 226696496 344510411 /nfs/dbraw/zinc/51/04/11/344510411.db2.gz ZDLPRLDOZIUCHM-JTQLQIEISA-N 0 0 193.290 1.952 10 30 ADEERN C=CCCNc1ncc(N)s1 226751947 344512329 /nfs/dbraw/zinc/51/23/29/344512329.db2.gz XAIWAPMWEAUGGG-UHFFFAOYSA-N 0 0 169.253 1.713 10 30 ADEERN C=C[C@H](C)Nc1ncc(N)s1 226752256 344512355 /nfs/dbraw/zinc/51/23/55/344512355.db2.gz ZUILYSLLMNGQEA-YFKPBYRVSA-N 0 0 169.253 1.712 10 30 ADEERN C=CC(=O)[C@H]1Cc2ccccc2N1 226770327 344513294 /nfs/dbraw/zinc/51/32/94/344513294.db2.gz MQSYOGFUFQNONC-SNVBAGLBSA-N 0 0 173.215 1.778 10 30 ADEERN CC1(CNC(=O)C(C)(C)C#N)CCC1 226822366 344514718 /nfs/dbraw/zinc/51/47/18/344514718.db2.gz AWWCFPHDKQZNFK-UHFFFAOYSA-N 0 0 194.278 1.843 10 30 ADEERN C#CCCC(=O)c1ccc(N)cn1 226817465 344514749 /nfs/dbraw/zinc/51/47/49/344514749.db2.gz GRXNGOOMMQGCAV-UHFFFAOYSA-N 0 0 174.203 1.260 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CC[C@](C)(C(=O)[O-])C1 226914808 344516930 /nfs/dbraw/zinc/51/69/30/344516930.db2.gz MAYDRCQHUKBQPM-SCZZXKLOSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@H](C)[C@H](C)[C@H](C)O 226912501 344516963 /nfs/dbraw/zinc/51/69/63/344516963.db2.gz OBFQIDWDZWZMGD-FXQIFTODSA-N 0 0 128.215 1.825 10 30 ADEERN C=C[C@H](O)[C@@H]1CCC[C@@H]1C 226922861 344517473 /nfs/dbraw/zinc/51/74/73/344517473.db2.gz BUXGFRJFMOVHRQ-YIZRAAEISA-N 0 0 140.226 1.970 10 30 ADEERN C#CC[C@H](NN)[C@H]1CCCC1(C)C 226939551 344517477 /nfs/dbraw/zinc/51/74/77/344517477.db2.gz NGSWXEFHLNBQLT-ZJUUUORDSA-N 0 0 180.295 1.668 10 30 ADEERN C#CC[C@@H](NN)[C@H]1CCCC1(C)C 226939548 344517485 /nfs/dbraw/zinc/51/74/85/344517485.db2.gz NGSWXEFHLNBQLT-NXEZZACHSA-N 0 0 180.295 1.668 10 30 ADEERN C#CC[C@H](O)[C@H]1CCC[C@@H]1C 226936093 344517550 /nfs/dbraw/zinc/51/75/50/344517550.db2.gz IAOAQEKDNXGKKK-GUBZILKMSA-N 0 0 152.237 1.807 10 30 ADEERN C#C[C@H](NN)[C@@H]1CCCCC1(C)C 226959139 344517858 /nfs/dbraw/zinc/51/78/58/344517858.db2.gz YGSKLHWBUQKNBS-UWVGGRQHSA-N 0 0 180.295 1.668 10 30 ADEERN CC[C@H]1C[C@@H]1Nc1nccnc1C#N 227014099 344519173 /nfs/dbraw/zinc/51/91/73/344519173.db2.gz XEDLWBCFERCBLA-YUMQZZPRSA-N 0 0 188.234 1.559 10 30 ADEERN CCN(CCC#N)[C@H]1CCCOC1 227080775 344521531 /nfs/dbraw/zinc/52/15/31/344521531.db2.gz RKFMVIOBKIPFOU-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN C[C@H]1CCO[C@H]1C(=O)[C@H](C)C#N 226717267 344510790 /nfs/dbraw/zinc/51/07/90/344510790.db2.gz QFVBEHLFYYSJLX-LKEWCRSYSA-N 0 0 167.208 1.140 10 30 ADEERN CCCCNc1noc(N)c1C#N 227320421 344528696 /nfs/dbraw/zinc/52/86/96/344528696.db2.gz ZRLLAMNLIYOTQE-UHFFFAOYSA-N 0 0 180.211 1.340 10 30 ADEERN CN(C)C(=O)N1CCC(C)(C#N)CC1 227340894 344528727 /nfs/dbraw/zinc/52/87/27/344528727.db2.gz DMIKZMNHQOJQMU-UHFFFAOYSA-N 0 0 195.266 1.294 10 30 ADEERN N#Cc1c(N2CCCCC2)noc1N 227320309 344528735 /nfs/dbraw/zinc/52/87/35/344528735.db2.gz ZGPNENMZHMKZHJ-UHFFFAOYSA-N 0 0 192.222 1.119 10 30 ADEERN Cc1nn(C)cc1C(=O)[C@H](C)C#N 227421361 344530544 /nfs/dbraw/zinc/53/05/44/344530544.db2.gz MWAGYRBICDKMMM-ZCFIWIBFSA-N 0 0 177.207 1.071 10 30 ADEERN C=CCNc1cn(C)nc1C 227486351 344531595 /nfs/dbraw/zinc/53/15/95/344531595.db2.gz QMPDHIAAJHMIDD-UHFFFAOYSA-N 0 0 151.213 1.326 10 30 ADEERN C=C=CC(=O)c1ncc(C)cc1C 227560914 344534945 /nfs/dbraw/zinc/53/49/45/344534945.db2.gz DSFPPDASDRFOJT-UHFFFAOYSA-N 0 0 173.215 1.904 10 30 ADEERN C#CC(=O)c1ncc(C)cc1C 227560969 344534950 /nfs/dbraw/zinc/53/49/50/344534950.db2.gz WLFYTURJVFMSHM-UHFFFAOYSA-N 0 0 159.188 1.514 10 30 ADEERN C#CC[C@@H](O)c1ncc(C)cc1C 227562537 344534990 /nfs/dbraw/zinc/53/49/90/344534990.db2.gz YYENNKXTQIJVQK-SNVBAGLBSA-N 0 0 175.231 1.755 10 30 ADEERN N#CC1(NCc2ccccc2)CC1 227557683 344535022 /nfs/dbraw/zinc/53/50/22/344535022.db2.gz GWKGFGHMEWZZBC-UHFFFAOYSA-N 0 0 172.231 1.832 10 30 ADEERN C[C@@H]1CCC[C@@H]([C@@H](N)C#N)C1 227565947 344535657 /nfs/dbraw/zinc/53/56/57/344535657.db2.gz FLZVYFHOIYUXNR-HLTSFMKQSA-N 0 0 152.241 1.664 10 30 ADEERN C[C@H](CO)Nc1cccc(C#N)c1 227617847 344536990 /nfs/dbraw/zinc/53/69/90/344536990.db2.gz RMYKJIREWJGCBG-MRVPVSSYSA-N 0 0 176.219 1.351 10 30 ADEERN N#Cc1cc(F)cc(NCCCO)c1 227616211 344536996 /nfs/dbraw/zinc/53/69/96/344536996.db2.gz BLCLHQYXWISGOO-UHFFFAOYSA-N 0 0 194.209 1.492 10 30 ADEERN C=CC[C@@H](C)N[C@@H](C(=O)OC)C1CC1 227770238 344546528 /nfs/dbraw/zinc/54/65/28/344546528.db2.gz BVUIPGUQEKYWBG-PSASIEDQSA-N 0 0 197.278 1.492 10 30 ADEERN C[C@H](C#N)NCC1CCC(O)CC1 227773762 344547173 /nfs/dbraw/zinc/54/71/73/344547173.db2.gz OVJOKNPMWPEKNN-XNWIYYODSA-N 0 0 182.267 1.039 10 30 ADEERN C[C@@H]1CCC[C@H]([C@@](C)(O)C=O)C1 227902029 344549943 /nfs/dbraw/zinc/54/99/43/344549943.db2.gz GEKIPJVNVZAODT-UTLUCORTSA-N 0 0 170.252 1.763 10 30 ADEERN C#CCC[C@H](O)[C@@H]1C[C@H]1C 228207404 344559244 /nfs/dbraw/zinc/55/92/44/344559244.db2.gz GCOCSWDZGWFZRX-HLTSFMKQSA-N 0 0 138.210 1.417 10 30 ADEERN Cc1ccccc1[S@](=O)C[C@H]1CO1 228457608 344562466 /nfs/dbraw/zinc/56/24/66/344562466.db2.gz CHUYHPVQPVIJLN-NOZJJQNGSA-N 0 0 196.271 1.501 10 30 ADEERN O=[S@](C[C@@H]1CO1)c1cccs1 228457187 344562479 /nfs/dbraw/zinc/56/24/79/344562479.db2.gz KMBMBAIQTZPJJS-UPONEAKYSA-N 0 0 188.273 1.255 10 30 ADEERN O=[S@@](C[C@H]1CO1)c1cccs1 228457194 344562501 /nfs/dbraw/zinc/56/25/01/344562501.db2.gz KMBMBAIQTZPJJS-KBUNVGBDSA-N 0 0 188.273 1.255 10 30 ADEERN C=CCN[C@H](C)C(F)F 228477157 344562514 /nfs/dbraw/zinc/56/25/14/344562514.db2.gz QZFFHECBZIWDHK-RXMQYKEDSA-N 0 0 135.157 1.416 10 30 ADEERN C#CC(C)(C)NC(=O)[C@@H]1CC1(C)C 228671582 344565969 /nfs/dbraw/zinc/56/59/69/344565969.db2.gz LYFCCDSEDXJRBS-QMMMGPOBSA-N 0 0 179.263 1.561 10 30 ADEERN C=C[C@H](NN)[C@H]1CCC[C@H](C)C1 228781721 344568633 /nfs/dbraw/zinc/56/86/33/344568633.db2.gz MEHPAMPKYAQQKR-GUBZILKMSA-N 0 0 168.284 1.831 10 30 ADEERN COc1ccc(C#CC#N)c(F)c1 228825402 344569644 /nfs/dbraw/zinc/56/96/44/344569644.db2.gz BXNPLBIHYHFZHG-UHFFFAOYSA-N 0 0 175.162 1.709 10 30 ADEERN C#CC[C@@H](C)N/C(=N/C#N)SC 228963658 344578015 /nfs/dbraw/zinc/57/80/15/344578015.db2.gz LTOIQMYQZHQYLU-SSDOTTSWSA-N 0 0 181.264 1.188 10 30 ADEERN N#CCOc1ccc(F)cc1C=O 229395180 344593796 /nfs/dbraw/zinc/59/37/96/344593796.db2.gz IEQYJDYCEYSULU-UHFFFAOYSA-N 0 0 179.150 1.541 10 30 ADEERN CC(C)=CCNCC#N 229113830 344582611 /nfs/dbraw/zinc/58/26/11/344582611.db2.gz SEUCNWNEDCANBQ-UHFFFAOYSA-N 0 0 124.187 1.066 10 30 ADEERN N#C[C@H]1CC(=O)N(CCC2CCC2)C1 229138793 344583847 /nfs/dbraw/zinc/58/38/47/344583847.db2.gz WZJNXGRNMKEPIT-SNVBAGLBSA-N 0 0 192.262 1.549 10 30 ADEERN C#C[C@H](NN)C1CCC(C)(C)CC1 229176680 344585161 /nfs/dbraw/zinc/58/51/61/344585161.db2.gz RUQBBBUCGRTHQP-JTQLQIEISA-N 0 0 180.295 1.668 10 30 ADEERN CC(C)=CCNC1=CC(=O)CC1 229212853 344585721 /nfs/dbraw/zinc/58/57/21/344585721.db2.gz QAEMWRLPZOWFGX-UHFFFAOYSA-N 0 0 165.236 1.789 10 30 ADEERN N#CCNCC1CCSCC1 229259739 344588398 /nfs/dbraw/zinc/58/83/98/344588398.db2.gz YVSFAZYEYVRACI-UHFFFAOYSA-N 0 0 170.281 1.243 10 30 ADEERN C#CCNc1cc(C)nc(Cl)n1 229299192 344589609 /nfs/dbraw/zinc/58/96/09/344589609.db2.gz XUOMSQQQBMLMLD-UHFFFAOYSA-N 0 0 181.626 1.484 10 30 ADEERN C#CCNc1ncnc(Cl)c1CC 229299226 344589612 /nfs/dbraw/zinc/58/96/12/344589612.db2.gz VMENHMUVXBXCKA-UHFFFAOYSA-N 0 0 195.653 1.738 10 30 ADEERN C#CCCNc1cc(C)nc(Cl)n1 229301819 344590241 /nfs/dbraw/zinc/59/02/41/344590241.db2.gz XQLRBJQIIITIOF-UHFFFAOYSA-N 0 0 195.653 1.874 10 30 ADEERN C=C[C@@H](C)Nc1ccc(N)nc1 229314903 344590911 /nfs/dbraw/zinc/59/09/11/344590911.db2.gz TZEJJPPVBJDJCI-SSDOTTSWSA-N 0 0 163.224 1.650 10 30 ADEERN C#CC[C@@H](C)Nc1cc(Cl)ncn1 229327209 344591763 /nfs/dbraw/zinc/59/17/63/344591763.db2.gz XDYGAENPRKQUHR-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC[C@@H](C)Nc1cc(F)ncn1 229327102 344591765 /nfs/dbraw/zinc/59/17/65/344591765.db2.gz SFIWEOZZCVPHLP-SSDOTTSWSA-N 0 0 179.198 1.439 10 30 ADEERN C#C[C@H](C)Nc1nsnc1Cl 229336661 344591766 /nfs/dbraw/zinc/59/17/66/344591766.db2.gz INRABGFQLMIFCM-BYPYZUCNSA-N 0 0 187.655 1.625 10 30 ADEERN C#C[C@H](C)Nc1nccnc1Cl 229336727 344591771 /nfs/dbraw/zinc/59/17/71/344591771.db2.gz RLQXKGJCLAFFTM-LURJTMIESA-N 0 0 181.626 1.564 10 30 ADEERN C#C[C@H](C)Nc1nc(Cl)ncc1C 229336870 344591799 /nfs/dbraw/zinc/59/17/99/344591799.db2.gz ROQHXHDVPRRETJ-ZETCQYMHSA-N 0 0 195.653 1.872 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@H]1C[C@@H]1C 229387295 344593133 /nfs/dbraw/zinc/59/31/33/344593133.db2.gz VCJQCTUMVGZPSG-YIZRAAEISA-N 0 0 165.236 1.170 10 30 ADEERN CC(C)=CCNC(=O)[C@H](C)S 229372790 344593140 /nfs/dbraw/zinc/59/31/40/344593140.db2.gz IEPOOCFOKUQJRQ-ZETCQYMHSA-N 0 0 173.281 1.387 10 30 ADEERN C=C(C)CC=C1C[NH2+]C1 229101753 344582095 /nfs/dbraw/zinc/58/20/95/344582095.db2.gz OGBYKGVKZFWGOR-UHFFFAOYSA-N 0 0 123.199 1.482 10 30 ADEERN CCC1(N[C@H](C)C#N)CCC1 229485938 344597447 /nfs/dbraw/zinc/59/74/47/344597447.db2.gz WSIQBOLFTDBKGL-MRVPVSSYSA-N 0 0 152.241 1.821 10 30 ADEERN C=C(C)C(=O)[C@@H](O)C(C)(C)C 229479713 344597456 /nfs/dbraw/zinc/59/74/56/344597456.db2.gz XBRCYKKEZFQOEO-MRVPVSSYSA-N 0 0 156.225 1.539 10 30 ADEERN C=C(C)C(=O)[C@H](O)C(C)(C)C 229479720 344597484 /nfs/dbraw/zinc/59/74/84/344597484.db2.gz XBRCYKKEZFQOEO-QMMMGPOBSA-N 0 0 156.225 1.539 10 30 ADEERN COCC(=O)C1=CCCCC1 229488706 344597732 /nfs/dbraw/zinc/59/77/32/344597732.db2.gz JDYUIHRZZQEFSQ-UHFFFAOYSA-N 0 0 154.209 1.702 10 30 ADEERN CC[C@@H](C#N)N1CCC(=O)[C@@H](C)C1 229504714 344598986 /nfs/dbraw/zinc/59/89/86/344598986.db2.gz NHRBFLOHECUIAP-IUCAKERBSA-N 0 0 180.251 1.199 10 30 ADEERN C#CC[C@H](NN)c1cscc1C 229598908 344606927 /nfs/dbraw/zinc/60/69/27/344606927.db2.gz CMESQMIGGUZZFW-VIFPVBQESA-N 0 0 180.276 1.584 10 30 ADEERN C#C[C@H](NN)c1cscc1C 229597828 344607053 /nfs/dbraw/zinc/60/70/53/344607053.db2.gz SSWBNVPITRHJIB-QMMMGPOBSA-N 0 0 166.249 1.194 10 30 ADEERN C#CCNC1(C(F)(F)F)CC1 229664680 344609590 /nfs/dbraw/zinc/60/95/90/344609590.db2.gz RYBWLFOKHSINOC-UHFFFAOYSA-N 0 0 163.142 1.304 10 30 ADEERN C[C@](Cl)(C#N)[C@H]1CCOC1 229665341 344609606 /nfs/dbraw/zinc/60/96/06/344609606.db2.gz OPKNYCQVUDDONT-BQBZGAKWSA-N 0 0 159.616 1.544 10 30 ADEERN CC#CC[C@@H](NN)c1cscc1C 229597221 344607144 /nfs/dbraw/zinc/60/71/44/344607144.db2.gz ZTHYLYXSHLLBQY-SNVBAGLBSA-N 0 0 194.303 1.974 10 30 ADEERN C=C[C@@H](NN)c1cscc1C 229596364 344607147 /nfs/dbraw/zinc/60/71/47/344607147.db2.gz HFIUHELAENBIES-MRVPVSSYSA-N 0 0 168.265 1.747 10 30 ADEERN CC#CC[C@@H](NN)C1(C)CC1 229625025 344607616 /nfs/dbraw/zinc/60/76/16/344607616.db2.gz JCOQNADAHBLWAT-MRVPVSSYSA-N 0 0 152.241 1.032 10 30 ADEERN C=C(C)C[C@@H]1COCCC1=O 229619242 344607653 /nfs/dbraw/zinc/60/76/53/344607653.db2.gz ATFNTNVGVHQJJT-MRVPVSSYSA-N 0 0 154.209 1.558 10 30 ADEERN C#CCCCCN1CCOC1=O 229624182 344607707 /nfs/dbraw/zinc/60/77/07/344607707.db2.gz FPMSUMPMCGAXEO-UHFFFAOYSA-N 0 0 167.208 1.242 10 30 ADEERN C#CC[C@@]1(O)CCC[C@H]1CC 229695896 344611817 /nfs/dbraw/zinc/61/18/17/344611817.db2.gz BCCZYPIKVXKACT-NXEZZACHSA-N 0 0 152.237 1.951 10 30 ADEERN C#C[C@H](NN)c1cc(C)cc(F)c1 229701151 344612264 /nfs/dbraw/zinc/61/22/64/344612264.db2.gz OHFODRRMBKGUCQ-JTQLQIEISA-N 0 0 178.210 1.272 10 30 ADEERN C#CCC[C@@](C)(O)[C@H]1CCOC1 229701458 344612270 /nfs/dbraw/zinc/61/22/70/344612270.db2.gz AWPNFEJBQKVEBE-VHSXEESVSA-N 0 0 168.236 1.187 10 30 ADEERN C=C(C)[C@@H](NN)c1ncccc1F 229707308 344612283 /nfs/dbraw/zinc/61/22/83/344612283.db2.gz ATDAVGYETVUCTE-MRVPVSSYSA-N 0 0 181.214 1.301 10 30 ADEERN C#CCC[C@](C)(O)[C@@H]1CCOC1 229701450 344612337 /nfs/dbraw/zinc/61/23/37/344612337.db2.gz AWPNFEJBQKVEBE-ZJUUUORDSA-N 0 0 168.236 1.187 10 30 ADEERN CN[C@](C)(C#N)CC1CCC1 229720293 344612645 /nfs/dbraw/zinc/61/26/45/344612645.db2.gz SFCOHCSDFFAIGA-VIFPVBQESA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@H]1CN([C@@H](C#N)CC)CCC1=O 229749618 344613894 /nfs/dbraw/zinc/61/38/94/344613894.db2.gz YKDAWIMQGDNCCF-VHSXEESVSA-N 0 0 194.278 1.590 10 30 ADEERN CC[C@@H]1CN([C@@H](C)C#N)CCC1=O 229749587 344613903 /nfs/dbraw/zinc/61/39/03/344613903.db2.gz YHUAKNDHQMFPOZ-DTWKUNHWSA-N 0 0 180.251 1.199 10 30 ADEERN CC#CCN1CCC(=O)[C@H](CC)C1 229755302 344614432 /nfs/dbraw/zinc/61/44/32/344614432.db2.gz AUKMFFVVRRJAIS-SNVBAGLBSA-N 0 0 179.263 1.311 10 30 ADEERN C=C(C)[C@@H](NN)C(F)(F)Cl 229810226 344616405 /nfs/dbraw/zinc/61/64/05/344616405.db2.gz ROWUAEABYHPCQQ-SCSAIBSYSA-N 0 0 170.590 1.226 10 30 ADEERN C=C(C)[C@H](NN)C(F)(F)Cl 229810229 344616524 /nfs/dbraw/zinc/61/65/24/344616524.db2.gz ROWUAEABYHPCQQ-BYPYZUCNSA-N 0 0 170.590 1.226 10 30 ADEERN C#CC[C@H](NN)c1ncc(C)cc1C 229824851 344617212 /nfs/dbraw/zinc/61/72/12/344617212.db2.gz GVDPKTWCQYCSTK-JTQLQIEISA-N 0 0 189.262 1.226 10 30 ADEERN CCC[C@](C)(O)[C@@]1(C#N)CCCOC1 229834337 344617603 /nfs/dbraw/zinc/61/76/03/344617603.db2.gz DTLSXPXCFQWCAH-WDEREUQCSA-N 0 0 197.278 1.858 10 30 ADEERN C=C(C)C[C@H](O)c1cncnc1 229839943 344618241 /nfs/dbraw/zinc/61/82/41/344618241.db2.gz RUDYVQKUMDJYPU-VIFPVBQESA-N 0 0 164.208 1.476 10 30 ADEERN C=C=CC(=O)c1cnc2ccccc2n1 229888965 344618607 /nfs/dbraw/zinc/61/86/07/344618607.db2.gz DCNPMYWIZGVMAV-UHFFFAOYSA-N 0 0 196.209 1.836 10 30 ADEERN C#C[C@@H](CC)N1CCC(=O)[C@@H](C)C1 229861459 344618559 /nfs/dbraw/zinc/61/85/59/344618559.db2.gz OCXDJUDJPMTHDE-UWVGGRQHSA-N 0 0 179.263 1.309 10 30 ADEERN C#C[C@@H](CCC)N1CCC(=O)[C@@H](C)C1 229861531 344618570 /nfs/dbraw/zinc/61/85/70/344618570.db2.gz DUYNLRJTFHCJJX-QWRGUYRKSA-N 0 0 193.290 1.699 10 30 ADEERN C#C[C@H](CC)N1CCC(=O)[C@@H](C)C1 229861465 344618578 /nfs/dbraw/zinc/61/85/78/344618578.db2.gz OCXDJUDJPMTHDE-VHSXEESVSA-N 0 0 179.263 1.309 10 30 ADEERN C#C[C@@H](CC)Nc1nnc(C)s1 229998026 344622839 /nfs/dbraw/zinc/62/28/39/344622839.db2.gz UWLGTTCLPGXBAU-ZETCQYMHSA-N 0 0 181.264 1.670 10 30 ADEERN C#C[C@@H](CC)Nc1cnccn1 230000913 344622844 /nfs/dbraw/zinc/62/28/44/344622844.db2.gz HGJNSEUMMMGSEB-QMMMGPOBSA-N 0 0 161.208 1.300 10 30 ADEERN C#C[C@H](CC)Nc1nccnc1C 229997824 344622849 /nfs/dbraw/zinc/62/28/49/344622849.db2.gz IMMJFCFOEMPYDG-SECBINFHSA-N 0 0 175.235 1.609 10 30 ADEERN C#C[C@H](CCC)Nc1cc(C)ncn1 230004274 344623513 /nfs/dbraw/zinc/62/35/13/344623513.db2.gz SAYQHWJFANNLCZ-SNVBAGLBSA-N 0 0 189.262 1.999 10 30 ADEERN C#C[C@H](CCC)Nc1cc(C)cnn1 230005593 344623559 /nfs/dbraw/zinc/62/35/59/344623559.db2.gz BGAKFNYEIDUKGS-SNVBAGLBSA-N 0 0 189.262 1.999 10 30 ADEERN C#C[C@@H](CCC)Nc1cc(C)ncn1 230004269 344623589 /nfs/dbraw/zinc/62/35/89/344623589.db2.gz SAYQHWJFANNLCZ-JTQLQIEISA-N 0 0 189.262 1.999 10 30 ADEERN C#C[C@@H](CC)Nc1nccnc1Cl 230020895 344624235 /nfs/dbraw/zinc/62/42/35/344624235.db2.gz WQPALKPSCDOGRD-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN C#C[C@@H](CC)Nc1ncccc1N 230024432 344624242 /nfs/dbraw/zinc/62/42/42/344624242.db2.gz FVRUHLAGIWEWHT-QMMMGPOBSA-N 0 0 175.235 1.488 10 30 ADEERN C#C[C@H](CC)Nc1ncns1 230000367 344622791 /nfs/dbraw/zinc/62/27/91/344622791.db2.gz UQSJAPUPJAYKJJ-ZCFIWIBFSA-N 0 0 167.237 1.362 10 30 ADEERN C#C[C@H](CC)Nc1ncc(C)cn1 230000660 344622801 /nfs/dbraw/zinc/62/28/01/344622801.db2.gz GRYNBVDHWUJYQP-SECBINFHSA-N 0 0 175.235 1.609 10 30 ADEERN C#C[C@@H](CC)Nc1cc(C)cnn1 229999921 344622819 /nfs/dbraw/zinc/62/28/19/344622819.db2.gz YLUUGUNDJONZOJ-VIFPVBQESA-N 0 0 175.235 1.609 10 30 ADEERN C#C[C@@H](CC)Nc1cc(C)[nH+]c(N)n1 230024538 344624302 /nfs/dbraw/zinc/62/43/02/344624302.db2.gz DDYHCRMKWLJOOA-QMMMGPOBSA-N 0 0 190.250 1.191 10 30 ADEERN C#C[C@H](CC)Nc1cccc(N)[nH+]1 230024466 344624307 /nfs/dbraw/zinc/62/43/07/344624307.db2.gz NUPCNLZDNDMNDD-MRVPVSSYSA-N 0 0 175.235 1.488 10 30 ADEERN C#C[C@@H](CC)Nc1ccc(N)cn1 230024386 344624312 /nfs/dbraw/zinc/62/43/12/344624312.db2.gz MRTDMJGZGJHWCJ-VIFPVBQESA-N 0 0 175.235 1.488 10 30 ADEERN C#C[C@@H](CC)Nc1[nH+]ccc(C)c1N 230024493 344624327 /nfs/dbraw/zinc/62/43/27/344624327.db2.gz QTRKJDIGWSCZDS-VIFPVBQESA-N 0 0 189.262 1.796 10 30 ADEERN C#C[C@H](CC)Nc1cc(C)[nH+]c(N)n1 230024542 344624330 /nfs/dbraw/zinc/62/43/30/344624330.db2.gz DDYHCRMKWLJOOA-MRVPVSSYSA-N 0 0 190.250 1.191 10 30 ADEERN C#C[C@H](CC)Nc1[nH+]ccc(C)c1N 230024500 344624390 /nfs/dbraw/zinc/62/43/90/344624390.db2.gz QTRKJDIGWSCZDS-SECBINFHSA-N 0 0 189.262 1.796 10 30 ADEERN C[C@@H]1CCC[C@@H]1C(=O)NC(C)(C)C#N 230062065 344625252 /nfs/dbraw/zinc/62/52/52/344625252.db2.gz ALRUCLUPSNYWPA-BDAKNGLRSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@H](C#N)NC(=O)[C@H]1CCC[C@@H]1C 230063917 344625356 /nfs/dbraw/zinc/62/53/56/344625356.db2.gz KXSYXFWSCQXYQA-AEJSXWLSSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@H]1CCC[C@@H]1C(=O)NCCCC#N 230074965 344625763 /nfs/dbraw/zinc/62/57/63/344625763.db2.gz IGJFXYRSOBEAGW-UWVGGRQHSA-N 0 0 194.278 1.843 10 30 ADEERN CCN(CC#N)[C@H]1CCCOC1 230073936 344625790 /nfs/dbraw/zinc/62/57/90/344625790.db2.gz SGUGEVIWXQSRNY-VIFPVBQESA-N 0 0 168.240 1.011 10 30 ADEERN C#CC(C)(C)NC(=O)[C@@H]1CCC[C@@H]1C 230173083 344628062 /nfs/dbraw/zinc/62/80/62/344628062.db2.gz YEWYOOAYMLGPCZ-VHSXEESVSA-N 0 0 193.290 1.951 10 30 ADEERN C#CC(C)(C)NC(=O)[C@H]1CCC[C@H]1C 230173103 344628095 /nfs/dbraw/zinc/62/80/95/344628095.db2.gz YEWYOOAYMLGPCZ-ZJUUUORDSA-N 0 0 193.290 1.951 10 30 ADEERN C#CC(C)(C)NC(=O)[C@H]1CCC[C@@H]1C 230173090 344628117 /nfs/dbraw/zinc/62/81/17/344628117.db2.gz YEWYOOAYMLGPCZ-UWVGGRQHSA-N 0 0 193.290 1.951 10 30 ADEERN C=CCNC(=O)c1ccc(O)cc1C 230303997 344630810 /nfs/dbraw/zinc/63/08/10/344630810.db2.gz RFSIZWYNCNHJAH-UHFFFAOYSA-N 0 0 191.230 1.616 10 30 ADEERN C#CCNc1nnc(CC(C)C)s1 230294280 344630820 /nfs/dbraw/zinc/63/08/20/344630820.db2.gz CITBWMIEDIXDSV-UHFFFAOYSA-N 0 0 195.291 1.782 10 30 ADEERN C#CCC1=C[C@H](O)CCCC1 230175074 344628148 /nfs/dbraw/zinc/62/81/48/344628148.db2.gz CNDNRXYJIVHBEO-SNVBAGLBSA-N 0 0 150.221 1.871 10 30 ADEERN C[C@H]1CCC[C@@H]1C(=O)N[C@H](C)CC#N 230170579 344628156 /nfs/dbraw/zinc/62/81/56/344628156.db2.gz MGSNMMQEPLMBMF-AEJSXWLSSA-N 0 0 194.278 1.841 10 30 ADEERN C#CC(C)(C)NC(=O)[C@@H]1CCC[C@H]1C 230173096 344628171 /nfs/dbraw/zinc/62/81/71/344628171.db2.gz YEWYOOAYMLGPCZ-NXEZZACHSA-N 0 0 193.290 1.951 10 30 ADEERN COC(C)(C)CCN(C)CC#N 230414435 344635457 /nfs/dbraw/zinc/63/54/57/344635457.db2.gz ICZFEMLPIFHTGI-UHFFFAOYSA-N 0 0 170.256 1.257 10 30 ADEERN C[C@H]1CC[C@@H](CNCC#N)C1 230418140 344635513 /nfs/dbraw/zinc/63/55/13/344635513.db2.gz MYLMXAHNDLEQQV-DTWKUNHWSA-N 0 0 152.241 1.536 10 30 ADEERN O=C1CCC=C1c1ccc[nH]1 230456533 344636497 /nfs/dbraw/zinc/63/64/97/344636497.db2.gz JUNDCJBPSNKVIZ-UHFFFAOYSA-N 0 0 147.177 1.761 10 30 ADEERN Cc1cnc([C@@H](C)NCC#N)o1 230644155 344638070 /nfs/dbraw/zinc/63/80/70/344638070.db2.gz GPPRIUHKMSIZOJ-SSDOTTSWSA-N 0 0 165.196 1.157 10 30 ADEERN C[C@H]1CCC[C@H]1CNCC#N 230673203 344639185 /nfs/dbraw/zinc/63/91/85/344639185.db2.gz HJFMBGFYZDINFO-IUCAKERBSA-N 0 0 152.241 1.536 10 30 ADEERN C[C@@H]1CCC[C@@H]1CNCC#N 230673192 344639200 /nfs/dbraw/zinc/63/92/00/344639200.db2.gz HJFMBGFYZDINFO-RKDXNWHRSA-N 0 0 152.241 1.536 10 30 ADEERN CC1=CCCN(C(=O)[C@H](C)S)C1 230884961 344644144 /nfs/dbraw/zinc/64/41/44/344644144.db2.gz QPWMYWVSCLILKG-QMMMGPOBSA-N 0 0 185.292 1.483 10 30 ADEERN C=C(C)CNc1ncnc(C)c1F 230935334 344645577 /nfs/dbraw/zinc/64/55/77/344645577.db2.gz IHWGIFXZGCUOGW-UHFFFAOYSA-N 0 0 181.214 1.912 10 30 ADEERN CC#CCCNc1cn(C)nc1CC 231083926 344648340 /nfs/dbraw/zinc/64/83/40/344648340.db2.gz JSQSFMNXAQOKNJ-UHFFFAOYSA-N 0 0 191.278 1.808 10 30 ADEERN CCNc1c(C#N)cccc1OC 231103344 344648343 /nfs/dbraw/zinc/64/83/43/344648343.db2.gz RWPXHPYNDWJHHY-UHFFFAOYSA-N 0 0 176.219 1.999 10 30 ADEERN O=C1C=C(N[C@@H]2CCSC2)CC1 231357362 344651799 /nfs/dbraw/zinc/65/17/99/344651799.db2.gz OSJBFCUFOLGHNJ-MRVPVSSYSA-N 0 0 183.276 1.328 10 30 ADEERN C=C(CS)CN1CCCC1=O 231634771 344655452 /nfs/dbraw/zinc/65/54/52/344655452.db2.gz AOPUBISIYRAMGV-UHFFFAOYSA-N 0 0 171.265 1.095 10 30 ADEERN C=C(CS)Cn1ccnc1C 231634803 344655453 /nfs/dbraw/zinc/65/54/53/344655453.db2.gz NGCUBAKWPGVBHH-UHFFFAOYSA-N 0 0 168.265 1.678 10 30 ADEERN CC[C@@H](CC#N)NC(=O)C(C)(C)OC 231034659 344647834 /nfs/dbraw/zinc/64/78/34/344647834.db2.gz MAJGLMVOABYJDU-QMMMGPOBSA-N 0 0 198.266 1.220 10 30 ADEERN C[C@@H](O)c1csc(C(C)(C)C#N)n1 231791928 344661589 /nfs/dbraw/zinc/66/15/89/344661589.db2.gz YBAWMLOCRHOAES-ZCFIWIBFSA-N 0 0 196.275 1.998 10 30 ADEERN Cc1cc(C#N)nc(N(C)C(C)C)n1 231895912 344663672 /nfs/dbraw/zinc/66/36/72/344663672.db2.gz WFBBRERVKWOHQD-UHFFFAOYSA-N 0 0 190.250 1.501 10 30 ADEERN Cc1cc(C#N)nc(NC2CCC2)n1 231900541 344664112 /nfs/dbraw/zinc/66/41/12/344664112.db2.gz GHQMLZRRSAJXKI-UHFFFAOYSA-N 0 0 188.234 1.621 10 30 ADEERN Cc1cc(C#N)nc(N[C@@H]2C[C@H]2C)n1 231900552 344664115 /nfs/dbraw/zinc/66/41/15/344664115.db2.gz PBSFPTZEPJOVNJ-HZGVNTEJSA-N 0 0 188.234 1.477 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1nccc(C#N)n1 231900558 344664121 /nfs/dbraw/zinc/66/41/21/344664121.db2.gz QSXPUJPSJMHFQO-SVRRBLITSA-N 0 0 174.207 1.169 10 30 ADEERN CCCN(C)c1nc(C)cc(C#N)n1 231896727 344664122 /nfs/dbraw/zinc/66/41/22/344664122.db2.gz UIYUZERKFVSSSV-UHFFFAOYSA-N 0 0 190.250 1.503 10 30 ADEERN O=C1C=C(NCc2ccno2)CC1 231901216 344664130 /nfs/dbraw/zinc/66/41/30/344664130.db2.gz NEBFMAOUQORXAX-UHFFFAOYSA-N 0 0 178.191 1.011 10 30 ADEERN C=CCN(C)c1nc(C)cc(C#N)n1 231904418 344664604 /nfs/dbraw/zinc/66/46/04/344664604.db2.gz IKGZMYUXRUZTQF-UHFFFAOYSA-N 0 0 188.234 1.279 10 30 ADEERN Cc1cc(C#N)nc(NCC(F)F)n1 231904262 344664606 /nfs/dbraw/zinc/66/46/06/344664606.db2.gz BGEVMVNIMKLCFI-UHFFFAOYSA-N 0 0 198.176 1.334 10 30 ADEERN Cn1ccc(C2=CC(=O)CCC2)n1 231980112 344668120 /nfs/dbraw/zinc/66/81/20/344668120.db2.gz DQPJWQLSDKBQKP-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN Cc1ccc([C@@H](O)C=O)cc1Cl 231981592 344668680 /nfs/dbraw/zinc/66/86/80/344668680.db2.gz HGPVSGFOOZMXDB-VIFPVBQESA-N 0 0 184.622 1.881 10 30 ADEERN Cc1cncc(NC(=O)CS)c1 232083343 344671709 /nfs/dbraw/zinc/67/17/09/344671709.db2.gz YAEJFKUDSQRZFC-UHFFFAOYSA-N 0 0 182.248 1.258 10 30 ADEERN C=CC(=O)CC1CCC1 232176766 344672828 /nfs/dbraw/zinc/67/28/28/344672828.db2.gz AINVYXBSUSRVPE-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN N#Cc1nc(CC2CCC2)oc1N 232175096 344672833 /nfs/dbraw/zinc/67/28/33/344672833.db2.gz ZVZWQCPWOXMFNO-UHFFFAOYSA-N 0 0 177.207 1.471 10 30 ADEERN N#CC1(c2ccc(N)cc2)CC(=O)C1 232274762 344673329 /nfs/dbraw/zinc/67/33/29/344673329.db2.gz MZZDJKZCJPGBQB-UHFFFAOYSA-N 0 0 186.214 1.393 10 30 ADEERN N#C[C@]1(c2ccc(N)cc2)C[C@H]1CO 232274729 344673336 /nfs/dbraw/zinc/67/33/36/344673336.db2.gz KDTVTLQZYFUNNK-ONGXEEELSA-N 0 0 188.230 1.042 10 30 ADEERN Cc1ccc(Cl)c(N/C(N)=N/O)c1 232253731 344673367 /nfs/dbraw/zinc/67/33/67/344673367.db2.gz ZOAUELXNXZNNAY-UHFFFAOYSA-N 0 0 199.641 1.764 10 30 ADEERN C#CCNc1nnc(CC)s1 232285444 344673736 /nfs/dbraw/zinc/67/37/36/344673736.db2.gz JGVCNRIATDTHQM-UHFFFAOYSA-N 0 0 167.237 1.146 10 30 ADEERN C#Cc1nc2scnn2c1C 232281270 344673757 /nfs/dbraw/zinc/67/37/57/344673757.db2.gz GVBSYKVXJVTQJV-UHFFFAOYSA-N 0 0 163.205 1.081 10 30 ADEERN N#CC(F)(F)c1cccc(N)c1 232275108 344673767 /nfs/dbraw/zinc/67/37/67/344673767.db2.gz XXZMMOOAOGKRMZ-UHFFFAOYSA-N 0 0 168.146 1.884 10 30 ADEERN C#Cc1cn2nc(C)sc2n1 232279905 344673790 /nfs/dbraw/zinc/67/37/90/344673790.db2.gz VELZFLVFINTXTQ-UHFFFAOYSA-N 0 0 163.205 1.081 10 30 ADEERN CC=CC(=O)Cc1ccoc1 232473106 344679446 /nfs/dbraw/zinc/67/94/46/344679446.db2.gz RPPOXFRGZOLDFY-NSCUHMNNSA-N 0 0 150.177 1.967 10 30 ADEERN C#CCCOc1ccnc(C#N)c1 232473084 344679452 /nfs/dbraw/zinc/67/94/52/344679452.db2.gz JGIBJFZTNSZDDB-UHFFFAOYSA-N 0 0 172.187 1.355 10 30 ADEERN CC=CC(=O)Cc1cccnc1N 232472984 344679509 /nfs/dbraw/zinc/67/95/09/344679509.db2.gz JESJHKZBDLQIBA-DUXPYHPUSA-N 0 0 176.219 1.352 10 30 ADEERN C=CC(=O)C1=CCCO1 232484833 344680069 /nfs/dbraw/zinc/68/00/69/344680069.db2.gz UDFOTOKRKMSWAQ-UHFFFAOYSA-N 0 0 124.139 1.046 10 30 ADEERN C#CCNc1nccc2occc12 232479638 344680071 /nfs/dbraw/zinc/68/00/71/344680071.db2.gz RAUDWXBHTCAWLP-UHFFFAOYSA-N 0 0 172.187 1.873 10 30 ADEERN C=CC(=O)Cc1cn2ccsc2n1 232485104 344680106 /nfs/dbraw/zinc/68/01/06/344680106.db2.gz HCJLCRHRRRUANN-UHFFFAOYSA-N 0 0 192.243 1.693 10 30 ADEERN C=CC(=O)[C@@H]1CCc2cccnc21 232554318 344681924 /nfs/dbraw/zinc/68/19/24/344681924.db2.gz RZQYRUINKQBJGD-VIFPVBQESA-N 0 0 173.215 1.867 10 30 ADEERN CC(C)(O)C(=O)C1=CCCCO1 232553938 344681933 /nfs/dbraw/zinc/68/19/33/344681933.db2.gz HYWFIKMAYXNMPT-UHFFFAOYSA-N 0 0 170.208 1.021 10 30 ADEERN C=C=CC(=O)C=C(C)C 232554096 344681940 /nfs/dbraw/zinc/68/19/40/344681940.db2.gz RSKTZNYAJOGNOO-UHFFFAOYSA-N 0 0 122.167 1.545 10 30 ADEERN CC(C)C1CC2(CO2)C1 232543129 344681967 /nfs/dbraw/zinc/68/19/67/344681967.db2.gz UPIYGACTDAPYSJ-UHFFFAOYSA-N 0 0 126.199 1.821 10 30 ADEERN CC(C)=CC(=O)C1(O)CCCC1 232553883 344681990 /nfs/dbraw/zinc/68/19/90/344681990.db2.gz KMPGXXZOVVGYCY-UHFFFAOYSA-N 0 0 168.236 1.827 10 30 ADEERN C=C(C)Cn1cnc(C=O)c1 232555054 344681998 /nfs/dbraw/zinc/68/19/98/344681998.db2.gz ROZQBHUGBRFNGW-UHFFFAOYSA-N 0 0 150.181 1.272 10 30 ADEERN C=CC(=O)[C@H]1CCc2cccnc21 232554690 344682007 /nfs/dbraw/zinc/68/20/07/344682007.db2.gz RZQYRUINKQBJGD-SECBINFHSA-N 0 0 173.215 1.867 10 30 ADEERN CC(C)=CC(=O)C1=CCCO1 232553959 344682025 /nfs/dbraw/zinc/68/20/25/344682025.db2.gz FVQBIRMUEDMQQZ-UHFFFAOYSA-N 0 0 152.193 1.826 10 30 ADEERN CC(C)(O)C(=O)C1=CCCCC1 232553902 344682031 /nfs/dbraw/zinc/68/20/31/344682031.db2.gz RPWVAAWSNZXWTN-UHFFFAOYSA-N 0 0 168.236 1.827 10 30 ADEERN CC(C)=CC(=O)[C@@H](O)C1CC1 232559565 344682814 /nfs/dbraw/zinc/68/28/14/344682814.db2.gz GSCCZSBJBAVYPS-VIFPVBQESA-N 0 0 154.209 1.293 10 30 ADEERN C#CCNC1(C#N)CC(C(C)C)C1 232557661 344682818 /nfs/dbraw/zinc/68/28/18/344682818.db2.gz ICPIHZABQNYSOW-UHFFFAOYSA-N 0 0 176.263 1.538 10 30 ADEERN C=C(C)[C@@H](NN)[C@@H]1CC1(C)C 232558139 344682837 /nfs/dbraw/zinc/68/28/37/344682837.db2.gz SPJXPCDAUOCHGT-JGVFFNPUSA-N 0 0 154.257 1.441 10 30 ADEERN C[C@@H](C#N)Oc1ccc(C=O)cc1F 232434778 344676527 /nfs/dbraw/zinc/67/65/27/344676527.db2.gz ZUZOVHQBEGYPON-ZETCQYMHSA-N 0 0 193.177 1.929 10 30 ADEERN C=CC(=O)c1c[nH]c2ncccc12 232451127 344677147 /nfs/dbraw/zinc/67/71/47/344677147.db2.gz IASXJFSKBOEUBK-UHFFFAOYSA-N 0 0 172.187 1.932 10 30 ADEERN CC(C)=CC(=O)c1cn(C)cn1 232563367 344683337 /nfs/dbraw/zinc/68/33/37/344683337.db2.gz FNCLSPJPVXIIDP-UHFFFAOYSA-N 0 0 164.208 1.569 10 30 ADEERN C=C(C)[C@H](NN)[C@H]1CC1(C)C 232565613 344683356 /nfs/dbraw/zinc/68/33/56/344683356.db2.gz SPJXPCDAUOCHGT-SFYZADRCSA-N 0 0 154.257 1.441 10 30 ADEERN C=C(C)[C@H](NN)[C@@H]1CC1(C)C 232565494 344683394 /nfs/dbraw/zinc/68/33/94/344683394.db2.gz SPJXPCDAUOCHGT-YUMQZZPRSA-N 0 0 154.257 1.441 10 30 ADEERN CC#CC[C@H]1COCCC1=O 232569620 344683749 /nfs/dbraw/zinc/68/37/49/344683749.db2.gz UYKWSKRJSBHVAM-QMMMGPOBSA-N 0 0 152.193 1.005 10 30 ADEERN CC(C)CC[S@@](=O)CC#N 232568874 344683793 /nfs/dbraw/zinc/68/37/93/344683793.db2.gz VMCBTMGSWCHUPC-SNVBAGLBSA-N 0 0 159.254 1.305 10 30 ADEERN C#CC(C)(C)Oc1cc(N)ccn1 232580058 344684318 /nfs/dbraw/zinc/68/43/18/344684318.db2.gz PTFXEVVSFFYNOY-UHFFFAOYSA-N 0 0 176.219 1.454 10 30 ADEERN CC(C)CC[S@](=O)CC#N 232597286 344685200 /nfs/dbraw/zinc/68/52/00/344685200.db2.gz VMCBTMGSWCHUPC-JTQLQIEISA-N 0 0 159.254 1.305 10 30 ADEERN CC(C)COc1ncc(C#N)cc1N 232596529 344685219 /nfs/dbraw/zinc/68/52/19/344685219.db2.gz WUXGYLVRSCDFSH-UHFFFAOYSA-N 0 0 191.234 1.570 10 30 ADEERN C=CCC[C@@H]1COCCC1=O 232603796 344685618 /nfs/dbraw/zinc/68/56/18/344685618.db2.gz SJEGBJRSTWSABJ-MRVPVSSYSA-N 0 0 154.209 1.558 10 30 ADEERN CC#CC(=O)N[C@@H]1CC[C@H](C)C1 232629073 344686246 /nfs/dbraw/zinc/68/62/46/344686246.db2.gz DAUQBCDSBJGJNL-DTWKUNHWSA-N 0 0 165.236 1.315 10 30 ADEERN CC#CC(=O)N[C@@H]1CC[C@@H](C)C1 232628961 344686288 /nfs/dbraw/zinc/68/62/88/344686288.db2.gz DAUQBCDSBJGJNL-RKDXNWHRSA-N 0 0 165.236 1.315 10 30 ADEERN C#CCC[C@H](O)[C@H]1CC1(C)C 232820034 344692858 /nfs/dbraw/zinc/69/28/58/344692858.db2.gz NOVLLLWYLJDWBW-BDAKNGLRSA-N 0 0 152.237 1.807 10 30 ADEERN CCC(C)(C)NC(=O)[C@@H](C)S 232840697 344694415 /nfs/dbraw/zinc/69/44/15/344694415.db2.gz BQCYEZZZFPCWKY-ZCFIWIBFSA-N 0 0 175.297 1.610 10 30 ADEERN C#C[C@@H](O)C1(C)CCCCC1 232840662 344694648 /nfs/dbraw/zinc/69/46/48/344694648.db2.gz RPENRRGFWWQAEF-SECBINFHSA-N 0 0 152.237 1.951 10 30 ADEERN CC1(C)C[C@@H]1c1nnc(CC#N)[nH]1 232864585 344695745 /nfs/dbraw/zinc/69/57/45/344695745.db2.gz KLOFQKNMYUAJGJ-ZCFIWIBFSA-N 0 0 176.223 1.384 10 30 ADEERN C#C[C@H](O)[C@@H]1CC1(C)C 233000497 344698590 /nfs/dbraw/zinc/69/85/90/344698590.db2.gz JHXHZMFKNYHVPK-BQBZGAKWSA-N 0 0 124.183 1.027 10 30 ADEERN CCCc1noc([C@H]2C[C@@H]2C#N)n1 233402644 344701671 /nfs/dbraw/zinc/70/16/71/344701671.db2.gz WJNJWBWABNBRDK-RQJHMYQMSA-N 0 0 177.207 1.649 10 30 ADEERN CCCc1noc(CCCC#N)n1 233389412 344701682 /nfs/dbraw/zinc/70/16/82/344701682.db2.gz GMNVZLDGYAEPAG-UHFFFAOYSA-N 0 0 179.223 1.868 10 30 ADEERN CCNC(=O)[C@H](S)C(C)C 233481109 344702246 /nfs/dbraw/zinc/70/22/46/344702246.db2.gz ASUOAQIZHIMZBS-ZCFIWIBFSA-N 0 0 161.270 1.077 10 30 ADEERN CC[C@@H]1C[C@@H]1NC(=O)[C@@H](C)S 233939554 344708101 /nfs/dbraw/zinc/70/81/01/344708101.db2.gz BWAHZCLYGMVSOV-QYNIQEEDSA-N 0 0 173.281 1.219 10 30 ADEERN CC[C@H](C)NC(=O)[C@H](C)S 233983956 344709532 /nfs/dbraw/zinc/70/95/32/344709532.db2.gz DZRMEUMZFBQSSN-WDSKDSINSA-N 0 0 161.270 1.219 10 30 ADEERN C#CC[C@@H](CC)Nc1cc(C)cnn1 234025445 344710386 /nfs/dbraw/zinc/71/03/86/344710386.db2.gz ZTESYSBFRBMLOF-SNVBAGLBSA-N 0 0 189.262 1.999 10 30 ADEERN C#C[C@H](CC)NC(=O)[C@@]1(C)CCCO1 234041299 344710818 /nfs/dbraw/zinc/71/08/18/344710818.db2.gz KNXCOMLKCRGQJB-MWLCHTKSSA-N 0 0 195.262 1.084 10 30 ADEERN C#CC(=O)[C@@H]1CCO[C@@H]1CC 234113428 344712645 /nfs/dbraw/zinc/71/26/45/344712645.db2.gz KQHWWIAYBCRPLA-IONNQARKSA-N 0 0 152.193 1.004 10 30 ADEERN CCOC[C@H](NCC#N)C(C)C 233770561 344704389 /nfs/dbraw/zinc/70/43/89/344704389.db2.gz CKPLOFXGHODRGH-VIFPVBQESA-N 0 0 170.256 1.161 10 30 ADEERN CCOCn1c(C)ccc(C#N)c1=O 233765563 344704409 /nfs/dbraw/zinc/70/44/09/344704409.db2.gz KFQSYRXCLQBYFT-UHFFFAOYSA-N 0 0 192.218 1.022 10 30 ADEERN C#CCN(C)c1ncc(C)cc1N 234254966 344715795 /nfs/dbraw/zinc/71/57/95/344715795.db2.gz XQYJGFYRXZLDRW-UHFFFAOYSA-N 0 0 175.235 1.042 10 30 ADEERN CN[C@@H](C#N)c1ccc(F)c(C#N)c1 234394495 344719636 /nfs/dbraw/zinc/71/96/36/344719636.db2.gz CEFHZTKKSWQJLW-JTQLQIEISA-N 0 0 189.193 1.481 10 30 ADEERN C#C[C@H](NC)c1ncccc1Cl 234393536 344719639 /nfs/dbraw/zinc/71/96/39/344719639.db2.gz KVORDQNYKCVMQS-QMMMGPOBSA-N 0 0 180.638 1.629 10 30 ADEERN C=C(C)[C@@H](NC)C(F)F 234409542 344720123 /nfs/dbraw/zinc/72/01/23/344720123.db2.gz KFZZCARYEAUNEC-RXMQYKEDSA-N 0 0 135.157 1.416 10 30 ADEERN CN[C@@]1(C#N)CC(C)(C)C[C@@H]1C 234433386 344720130 /nfs/dbraw/zinc/72/01/30/344720130.db2.gz WKMXPFDMGBXGOT-WCBMZHEXSA-N 0 0 166.268 1.924 10 30 ADEERN CN[C@@](C)(C#N)C(F)(F)F 234424069 344720132 /nfs/dbraw/zinc/72/01/32/344720132.db2.gz KWBBUIYJAOGJGJ-BYPYZUCNSA-N 0 0 152.119 1.050 10 30 ADEERN CN[C@@]1(C#N)CC(C)(C)C[C@H]1C 234433421 344720144 /nfs/dbraw/zinc/72/01/44/344720144.db2.gz WKMXPFDMGBXGOT-PSASIEDQSA-N 0 0 166.268 1.924 10 30 ADEERN CN[C@]1(C#N)CCCC[C@@H]1OC 234496698 344721617 /nfs/dbraw/zinc/72/16/17/344721617.db2.gz HESRSJYYJWWMFE-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN C#C[C@H](C)Oc1cc(NC)nc(C)n1 234520735 344722114 /nfs/dbraw/zinc/72/21/14/344722114.db2.gz YXTYQXBXSXKTLS-ZETCQYMHSA-N 0 0 191.234 1.227 10 30 ADEERN COC1CC(=CC(C)=O)C1 234636784 344724587 /nfs/dbraw/zinc/72/45/87/344724587.db2.gz ZZKQCHZEBXFVAK-UHFFFAOYSA-N 0 0 140.182 1.311 10 30 ADEERN CO[C@@H]1CCC[C@@](O)(CC#N)C1 234759387 344726671 /nfs/dbraw/zinc/72/66/71/344726671.db2.gz MPZLGHYDNWDZTH-RKDXNWHRSA-N 0 0 169.224 1.220 10 30 ADEERN CO[C@@H]1CCC[C@](O)(CC#N)C1 234802951 344728033 /nfs/dbraw/zinc/72/80/33/344728033.db2.gz MPZLGHYDNWDZTH-BDAKNGLRSA-N 0 0 169.224 1.220 10 30 ADEERN C=C(C)[C@]1(O)CCCC[C@@H]1OC 234808133 344728388 /nfs/dbraw/zinc/72/83/88/344728388.db2.gz KODLGBKOEGRRDM-VHSXEESVSA-N 0 0 170.252 1.883 10 30 ADEERN C=C[C@H](C)Nc1cc(OC)nc(N)n1 234828183 344728813 /nfs/dbraw/zinc/72/88/13/344728813.db2.gz BXANGCIZOYGMJB-LURJTMIESA-N 0 0 194.238 1.054 10 30 ADEERN C=C[C@@H](C)Nc1cc(OC)nc(N)n1 234833995 344729396 /nfs/dbraw/zinc/72/93/96/344729396.db2.gz BXANGCIZOYGMJB-ZCFIWIBFSA-N 0 0 194.238 1.054 10 30 ADEERN CC#CCNc1ccc(OC)cn1 234893360 344730177 /nfs/dbraw/zinc/73/01/77/344730177.db2.gz UVZYWIMQAKYXTI-UHFFFAOYSA-N 0 0 176.219 1.525 10 30 ADEERN C=CC(=O)c1cncc(OC)c1 234925661 344730695 /nfs/dbraw/zinc/73/06/95/344730695.db2.gz FDJYISQBUZMPPG-UHFFFAOYSA-N 0 0 163.176 1.459 10 30 ADEERN CO[C@@]1(C#N)CCS[C@@H]1C 234942673 344730696 /nfs/dbraw/zinc/73/06/96/344730696.db2.gz URHSSFYMLHNOFP-RNFRBKRXSA-N 0 0 157.238 1.421 10 30 ADEERN CSC1CCC(NCC#N)CC1 235021226 344731324 /nfs/dbraw/zinc/73/13/24/344731324.db2.gz NIAXQQYFBUKNQF-UHFFFAOYSA-N 0 0 184.308 1.774 10 30 ADEERN C#C[C@@H](C)Oc1ncc(N)cc1C 235238190 344737182 /nfs/dbraw/zinc/73/71/82/344737182.db2.gz FGJXOAUNPLQOMJ-MRVPVSSYSA-N 0 0 176.219 1.373 10 30 ADEERN C[C@@H](O)[C@@H](C)OC1(C#N)CCCCC1 235235023 344737185 /nfs/dbraw/zinc/73/71/85/344737185.db2.gz QILUFCYGKMLSSV-NXEZZACHSA-N 0 0 197.278 1.999 10 30 ADEERN C#C[C@@H](C)Oc1cc(Cl)ncn1 235249056 344737713 /nfs/dbraw/zinc/73/77/13/344737713.db2.gz WCEQHBFZBBKTTC-ZCFIWIBFSA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@@H](C)Oc1ncnc(N)c1Cl 235240564 344737717 /nfs/dbraw/zinc/73/77/17/344737717.db2.gz NVMBETHIEOFUOS-RXMQYKEDSA-N 0 0 197.625 1.113 10 30 ADEERN C#C[C@@H](C)Oc1cc(C)nc(Cl)n1 235247573 344737720 /nfs/dbraw/zinc/73/77/20/344737720.db2.gz XSZIJTLTOFHNMO-SSDOTTSWSA-N 0 0 196.637 1.839 10 30 ADEERN C[C@@H]1CC[C@@H](NC(=O)[C@@H](C)S)C1 235272094 344739374 /nfs/dbraw/zinc/73/93/74/344739374.db2.gz AAQNKNFFKIERQH-BWZBUEFSSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@@H](S)C(=O)NC(C)(C)C 235269064 344739376 /nfs/dbraw/zinc/73/93/76/344739376.db2.gz PXWYMUDRBHCZJF-RXMQYKEDSA-N 0 0 161.270 1.219 10 30 ADEERN C[C@@H]1CCN(C(=O)[C@@H](C)S)C1 235272746 344739380 /nfs/dbraw/zinc/73/93/80/344739380.db2.gz BKMUADPFXVORTK-RNFRBKRXSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@@H](S)C(=O)NCC1CCCC1 235272531 344739381 /nfs/dbraw/zinc/73/93/81/344739381.db2.gz UVFQVAJACPRHPL-SSDOTTSWSA-N 0 0 187.308 1.611 10 30 ADEERN C[C@@H](S)C(=O)NCC1(C)CC1 235271808 344739382 /nfs/dbraw/zinc/73/93/82/344739382.db2.gz RYCGDFAXOOKINC-ZCFIWIBFSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@H](S)C(=O)N[C@@H]1CC[C@@H](C)C1 235272873 344739385 /nfs/dbraw/zinc/73/93/85/344739385.db2.gz AAQNKNFFKIERQH-GJMOJQLCSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@@H]1CC[C@@H](NC(=O)CCS)C1 235270423 344739397 /nfs/dbraw/zinc/73/93/97/344739397.db2.gz VCGYJAOFWRHQKM-HTQZYQBOSA-N 0 0 187.308 1.611 10 30 ADEERN C=C(Cl)CNC(=O)[C@@H](C)S 235271660 344739399 /nfs/dbraw/zinc/73/93/99/344739399.db2.gz CTLUXQSNKUTXAW-RXMQYKEDSA-N 0 0 179.672 1.173 10 30 ADEERN C[C@@H]1CCC[C@]1(C#N)OCCO 235275700 344740007 /nfs/dbraw/zinc/74/00/07/344740007.db2.gz ZOSDTSHWHPDXQX-RKDXNWHRSA-N 0 0 169.224 1.078 10 30 ADEERN C[C@@H]1C[C@H]1Nc1snc(N)c1C#N 235290552 344740803 /nfs/dbraw/zinc/74/08/03/344740803.db2.gz PPXLVGKOPJGVIZ-INEUFUBQSA-N 0 0 194.263 1.417 10 30 ADEERN C[C@@H]1OCC[C@@H]1SCCS 235307433 344742640 /nfs/dbraw/zinc/74/26/40/344742640.db2.gz JLWQXOWGTKCFPI-BQBZGAKWSA-N 0 0 178.322 1.827 10 30 ADEERN C[C@@H]1SCC[C@@]1(C#N)NC1CC1 235396578 344748024 /nfs/dbraw/zinc/74/80/24/344748024.db2.gz SNTPMKSXRCAUGQ-CBAPKCEASA-N 0 0 182.292 1.526 10 30 ADEERN C#C[C@@H](C)Oc1ccc(C(C)=O)cn1 235262941 344738454 /nfs/dbraw/zinc/73/84/54/344738454.db2.gz MQMAGYIGZXBGRY-MRVPVSSYSA-N 0 0 189.214 1.685 10 30 ADEERN C#C[C@@H](C)Oc1ccc(C=O)cc1C#N 235267526 344738950 /nfs/dbraw/zinc/73/89/50/344738950.db2.gz RWYNLVHLPACVBJ-SECBINFHSA-N 0 0 199.209 1.771 10 30 ADEERN C[C@@H]1CN(C(=O)[C@@H](C)S)C[C@@H]1C 235265445 344738956 /nfs/dbraw/zinc/73/89/56/344738956.db2.gz NGDHWMIVWBSWTK-GJMOJQLCSA-N 0 0 187.308 1.419 10 30 ADEERN C#C[C@H](C)Oc1ncc(N)cc1C 235536749 344753211 /nfs/dbraw/zinc/75/32/11/344753211.db2.gz FGJXOAUNPLQOMJ-QMMMGPOBSA-N 0 0 176.219 1.373 10 30 ADEERN C[C@H](S)C(=O)N1C[C@@H](C)[C@@H](C)C1 235550673 344753877 /nfs/dbraw/zinc/75/38/77/344753877.db2.gz NGDHWMIVWBSWTK-RNJXMRFFSA-N 0 0 187.308 1.419 10 30 ADEERN C[C@H](S)C(=O)N1CCCC1(C)C 235548198 344754109 /nfs/dbraw/zinc/75/41/09/344754109.db2.gz DFTSWDPGKVKOSP-ZETCQYMHSA-N 0 0 187.308 1.706 10 30 ADEERN CC1=CCN(C(=O)[C@H](C)S)CC1 235548015 344754189 /nfs/dbraw/zinc/75/41/89/344754189.db2.gz NGPSSSJITMIGRP-QMMMGPOBSA-N 0 0 185.292 1.483 10 30 ADEERN C[C@H](O)[C@H](C)OC1(C#N)CCCC1 235563309 344755487 /nfs/dbraw/zinc/75/54/87/344755487.db2.gz ANMSDXNFGUDWGG-IUCAKERBSA-N 0 0 183.251 1.609 10 30 ADEERN C[C@H]1C[C@@H](N[C@H](C)C#N)CCO1 235598332 344758272 /nfs/dbraw/zinc/75/82/72/344758272.db2.gz JYACTQVWKGSGDR-VGMNWLOBSA-N 0 0 168.240 1.056 10 30 ADEERN C[C@H]1OCC[C@H]1CNC1=CC(=O)CC1 235625954 344760052 /nfs/dbraw/zinc/76/00/52/344760052.db2.gz UDFOPHXCMVKWSG-BDAKNGLRSA-N 0 0 195.262 1.248 10 30 ADEERN C=CCN[C@@]1(C#N)CCS[C@@H]1C 235629643 344760714 /nfs/dbraw/zinc/76/07/14/344760714.db2.gz DSOZDCQMHYEHEQ-RKDXNWHRSA-N 0 0 182.292 1.550 10 30 ADEERN C=C[C@H](C)[N@@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C 235655059 344761615 /nfs/dbraw/zinc/76/16/15/344761615.db2.gz MXBYCDSJAHTQAG-LPEHRKFASA-N 0 0 197.278 1.746 10 30 ADEERN C[C@@](O)(CC=O)C1=CCCCC1 235423934 344749312 /nfs/dbraw/zinc/74/93/12/344749312.db2.gz KTZOVTVIJIUZAF-SNVBAGLBSA-N 0 0 168.236 1.827 10 30 ADEERN C=CC[C@@H](C)Nc1cc(N)nc(N)n1 235427975 344749470 /nfs/dbraw/zinc/74/94/70/344749470.db2.gz HBIBCTDTOIIQBV-ZCFIWIBFSA-N 0 0 193.254 1.018 10 30 ADEERN C#CC[C@@H](C)Nc1ccc(N)cn1 235443799 344749917 /nfs/dbraw/zinc/74/99/17/344749917.db2.gz GORPDJUBOFAJPS-MRVPVSSYSA-N 0 0 175.235 1.488 10 30 ADEERN C[C@H]1SCC[C@]1(C#N)N(C)C 235662551 344762162 /nfs/dbraw/zinc/76/21/62/344762162.db2.gz RWKBREFQPWTBPW-HTQZYQBOSA-N 0 0 170.281 1.336 10 30 ADEERN Cc1cc(F)cc(C)c1C#CCO 235737750 344764830 /nfs/dbraw/zinc/76/48/30/344764830.db2.gz BVTAJQNNXFZIGW-UHFFFAOYSA-N 0 0 178.206 1.786 10 30 ADEERN C[C@@](C#N)(NC1CC1)C(F)(F)F 235733283 344764979 /nfs/dbraw/zinc/76/49/79/344764979.db2.gz LUVFBSDSHDXYGK-LURJTMIESA-N 0 0 178.157 1.583 10 30 ADEERN C#CCNc1ccc(C)c(O)c1 235757938 344765680 /nfs/dbraw/zinc/76/56/80/344765680.db2.gz IARKIFDSIYZNCB-UHFFFAOYSA-N 0 0 161.204 1.746 10 30 ADEERN C#CCNc1ccc(C)cc1C#N 235757873 344765727 /nfs/dbraw/zinc/76/57/27/344765727.db2.gz XZICDUSNTOXWJM-UHFFFAOYSA-N 0 0 170.215 1.912 10 30 ADEERN C=CC(=O)Nc1cccc(C)c1C#N 235772341 344765998 /nfs/dbraw/zinc/76/59/98/344765998.db2.gz CHVUHPQPGLENSS-UHFFFAOYSA-N 0 0 186.214 1.991 10 30 ADEERN Cc1ccc(F)c([C@@H](O)CC=O)c1 235764794 344766067 /nfs/dbraw/zinc/76/60/67/344766067.db2.gz UKQLVDWFMLREJD-JTQLQIEISA-N 0 0 182.194 1.757 10 30 ADEERN Cc1ccc(NCCO)c(C#N)c1 235764898 344766082 /nfs/dbraw/zinc/76/60/82/344766082.db2.gz DXDPBHXPCYZPSX-UHFFFAOYSA-N 0 0 176.219 1.271 10 30 ADEERN C#C[C@H](NN)c1c(C)cccc1C 235799983 344767130 /nfs/dbraw/zinc/76/71/30/344767130.db2.gz DRQAWQDUZIZNFA-JTQLQIEISA-N 0 0 174.247 1.441 10 30 ADEERN Cc1ncc(C#CC#N)s1 235814120 344767838 /nfs/dbraw/zinc/76/78/38/344767838.db2.gz OIPZEOUQXHHNNZ-UHFFFAOYSA-N 0 0 148.190 1.327 10 30 ADEERN C=C=CC(=O)c1cnc(C)s1 235814429 344767839 /nfs/dbraw/zinc/76/78/39/344767839.db2.gz FYMXNPBPPKMFPT-UHFFFAOYSA-N 0 0 165.217 1.658 10 30 ADEERN C#CC[C@@H](NN)c1sc(C)nc1C 235830441 344768581 /nfs/dbraw/zinc/76/85/81/344768581.db2.gz NGXVJKSELGMMEP-MRVPVSSYSA-N 0 0 195.291 1.288 10 30 ADEERN C=C[C@H](O)c1sc(C)nc1C 235831752 344768588 /nfs/dbraw/zinc/76/85/88/344768588.db2.gz CVNPGNTXAUOPEP-ZETCQYMHSA-N 0 0 169.249 1.979 10 30 ADEERN C=C[C@@H](O)c1sc(C)nc1C 235833151 344768598 /nfs/dbraw/zinc/76/85/98/344768598.db2.gz CVNPGNTXAUOPEP-SSDOTTSWSA-N 0 0 169.249 1.979 10 30 ADEERN C#CCC[C@@H](O)c1cnc(C)s1 235839707 344768899 /nfs/dbraw/zinc/76/88/99/344768899.db2.gz WUAYHXOABRAYCG-MRVPVSSYSA-N 0 0 181.260 1.898 10 30 ADEERN C#CCC[C@H](O)c1cnc(C)s1 235838283 344768910 /nfs/dbraw/zinc/76/89/10/344768910.db2.gz WUAYHXOABRAYCG-QMMMGPOBSA-N 0 0 181.260 1.898 10 30 ADEERN C#C[C@H](NN)c1ccc(Cl)cc1C 235848127 344768930 /nfs/dbraw/zinc/76/89/30/344768930.db2.gz ORBONUTYDPYTJI-JTQLQIEISA-N 0 0 194.665 1.786 10 30 ADEERN Cc1csc(C(N)=NN)c1Cl 235839991 344768931 /nfs/dbraw/zinc/76/89/31/344768931.db2.gz XNGOEVJOOVZORK-UHFFFAOYSA-N 0 0 189.671 1.289 10 30 ADEERN C=C[C@@H](NN)c1cnc(C)s1 235839510 344768954 /nfs/dbraw/zinc/76/89/54/344768954.db2.gz SZBCUGDTMCIRHM-ZCFIWIBFSA-N 0 0 169.253 1.142 10 30 ADEERN Cc1coc(SC[C@H]2CO2)n1 235936161 344770118 /nfs/dbraw/zinc/77/01/18/344770118.db2.gz PBJOFLRELSXJMX-ZCFIWIBFSA-N 0 0 171.221 1.474 10 30 ADEERN Cc1noc([C@@H]2[C@@H](C#N)C2(C)C)n1 235968512 344771154 /nfs/dbraw/zinc/77/11/54/344771154.db2.gz KHDJIKGYHAZQPP-RQJHMYQMSA-N 0 0 177.207 1.641 10 30 ADEERN Cc1noc([C@H]2[C@@H](C#N)C2(C)C)n1 235968758 344771155 /nfs/dbraw/zinc/77/11/55/344771155.db2.gz KHDJIKGYHAZQPP-RNFRBKRXSA-N 0 0 177.207 1.641 10 30 ADEERN C#CCC(=O)Nc1cnccc1Cl 236045596 344771781 /nfs/dbraw/zinc/77/17/81/344771781.db2.gz NUYJHNJJKWFJLV-UHFFFAOYSA-N 0 0 194.621 1.697 10 30 ADEERN C#CCCOc1cc(Cl)ncn1 236053759 344771791 /nfs/dbraw/zinc/77/17/91/344771791.db2.gz BNLRIUBDOZSVTK-UHFFFAOYSA-N 0 0 182.610 1.532 10 30 ADEERN C#CCC(=O)Nc1cc(Cl)ncn1 236052989 344771828 /nfs/dbraw/zinc/77/18/28/344771828.db2.gz DSZRRESSFWXJSJ-UHFFFAOYSA-N 0 0 195.609 1.092 10 30 ADEERN C=CCC(=O)Nc1cc(Cl)ncn1 236053037 344771829 /nfs/dbraw/zinc/77/18/29/344771829.db2.gz JHFBMKXNIWTAOI-UHFFFAOYSA-N 0 0 197.625 1.645 10 30 ADEERN C#CC(=O)c1ccc(Cl)o1 236042250 344771840 /nfs/dbraw/zinc/77/18/40/344771840.db2.gz NWSFIKZRMNWAJR-UHFFFAOYSA-N 0 0 154.552 1.749 10 30 ADEERN C#CC[C@H](NN)c1sc(C)nc1C 235832255 344768548 /nfs/dbraw/zinc/76/85/48/344768548.db2.gz NGXVJKSELGMMEP-QMMMGPOBSA-N 0 0 195.291 1.288 10 30 ADEERN C#C[C@H](N)c1cnc(C)s1 235837263 344768557 /nfs/dbraw/zinc/76/85/57/344768557.db2.gz OZQYWNQVVJTLKE-LURJTMIESA-N 0 0 152.222 1.085 10 30 ADEERN Cn1ccc2ccc(C#N)c(N)c21 236081355 344772978 /nfs/dbraw/zinc/77/29/78/344772978.db2.gz MZBOHHIURXSOMM-UHFFFAOYSA-N 0 0 171.203 1.632 10 30 ADEERN CC=CC(=O)c1cn(C)cn1 236082949 344773027 /nfs/dbraw/zinc/77/30/27/344773027.db2.gz PNVWLURJLLSFPL-UHFFFAOYSA-N 0 0 150.181 1.179 10 30 ADEERN O=C(C1=CCCC1)C(F)F 236124722 344774746 /nfs/dbraw/zinc/77/47/46/344774746.db2.gz PWLSWBINNAXOST-UHFFFAOYSA-N 0 0 146.136 1.931 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NC(=O)C(F)F 236138073 344775276 /nfs/dbraw/zinc/77/52/76/344775276.db2.gz KAPKCIIJQHRJJX-NTSWFWBYSA-N 0 0 188.177 1.060 10 30 ADEERN N#C[C@H]1CCC[C@H]1NC(=O)C(F)F 236137992 344775298 /nfs/dbraw/zinc/77/52/98/344775298.db2.gz KAPKCIIJQHRJJX-PHDIDXHHSA-N 0 0 188.177 1.060 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NC(=O)C(F)F 236139830 344775306 /nfs/dbraw/zinc/77/53/06/344775306.db2.gz KAPKCIIJQHRJJX-RITPCOANSA-N 0 0 188.177 1.060 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C(F)F 236139898 344775311 /nfs/dbraw/zinc/77/53/11/344775311.db2.gz KAPKCIIJQHRJJX-WDSKDSINSA-N 0 0 188.177 1.060 10 30 ADEERN N#Cc1ccc2cc(C#N)[nH]c2c1 261128827 190613885 /nfs/dbraw/zinc/61/38/85/190613885.db2.gz LHWIMUYVNQXLOV-UHFFFAOYSA-N 0 0 167.171 1.911 10 30 ADEERN N#Cc1ccc2[nH]c(C#N)cc2c1 261157592 190613887 /nfs/dbraw/zinc/61/38/87/190613887.db2.gz VWPKFNHGAZXUFP-UHFFFAOYSA-N 0 0 167.171 1.911 10 30 ADEERN N#CC1(NC2CCCCC2)CC1 236157352 344776031 /nfs/dbraw/zinc/77/60/31/344776031.db2.gz AXOGAIPTMCNSMZ-UHFFFAOYSA-N 0 0 164.252 1.965 10 30 ADEERN C#CCC(=O)Nc1cccc(F)n1 236169798 344776251 /nfs/dbraw/zinc/77/62/51/344776251.db2.gz LAVLEJGRMJLRJY-UHFFFAOYSA-N 0 0 178.166 1.183 10 30 ADEERN C#C[C@@H](NN)c1ccoc1Cl 236179179 344776657 /nfs/dbraw/zinc/77/66/57/344776657.db2.gz WVJWUJFHFKMUAD-ZCFIWIBFSA-N 0 0 170.599 1.071 10 30 ADEERN C#C[C@@H](NN)c1ccc(Cl)c(F)c1 236178138 344776689 /nfs/dbraw/zinc/77/66/89/344776689.db2.gz NHTXDGGHABFDTO-SECBINFHSA-N 0 0 198.628 1.617 10 30 ADEERN N#CCCCc1nc(CC2CC2)no1 236176218 344776694 /nfs/dbraw/zinc/77/66/94/344776694.db2.gz CGZYMASORMOHIY-UHFFFAOYSA-N 0 0 191.234 1.868 10 30 ADEERN N#Cc1ccc(-c2cnccn2)nc1 236186498 344777040 /nfs/dbraw/zinc/77/70/40/344777040.db2.gz RPKLOEUMECLMLE-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN C#CCNc1ccc(F)nc1 236196209 344777369 /nfs/dbraw/zinc/77/73/69/344777369.db2.gz TXTVLTCQRWEOLL-UHFFFAOYSA-N 0 0 150.156 1.266 10 30 ADEERN N#Cc1ccccc1[C@@H]1NCCS1 236194878 344777433 /nfs/dbraw/zinc/77/74/33/344777433.db2.gz JUUUGPMOYOVMDI-SNVBAGLBSA-N 0 0 190.271 1.893 10 30 ADEERN O=CCN1CCc2ccc(F)cc21 236213918 344777901 /nfs/dbraw/zinc/77/79/01/344777901.db2.gz VKDSTGKVWUIRSE-UHFFFAOYSA-N 0 0 179.194 1.387 10 30 ADEERN N#C[C@H]1CCCN1CC[NH+]1CCCC1 236218465 344777916 /nfs/dbraw/zinc/77/79/16/344777916.db2.gz WOYHOJORCSBLNG-LLVKDONJSA-N 0 0 193.294 1.070 10 30 ADEERN C#CCC(=O)Nc1ccc(F)c(N)c1 236341258 344782003 /nfs/dbraw/zinc/78/20/03/344782003.db2.gz UOKBNOPUINUHOV-UHFFFAOYSA-N 0 0 192.193 1.370 10 30 ADEERN C=CC[C@@H](O)C1(O)CCCCC1 236534259 344787932 /nfs/dbraw/zinc/78/79/32/344787932.db2.gz MILRWOJAOKYHOG-SECBINFHSA-N 0 0 170.252 1.619 10 30 ADEERN C#CC[C@@H](O)C1(O)CCCCCC1 236550448 344788920 /nfs/dbraw/zinc/78/89/20/344788920.db2.gz PDBRRHKERMCURG-SNVBAGLBSA-N 0 0 182.263 1.456 10 30 ADEERN O=C(CCS)N[C@H]1CC=CCC1 236570063 344789164 /nfs/dbraw/zinc/78/91/64/344789164.db2.gz HCQJKTGFSMQDOV-QMMMGPOBSA-N 0 0 185.292 1.531 10 30 ADEERN O=C(CCS)N1C[C@H]2CCC[C@@H]2C1 236567388 344789167 /nfs/dbraw/zinc/78/91/67/344789167.db2.gz LUJPTDBJHFLYDX-RKDXNWHRSA-N 0 0 199.319 1.565 10 30 ADEERN C=CCC[C@@H]1COCC[C@@H]1O 236561054 344789182 /nfs/dbraw/zinc/78/91/82/344789182.db2.gz VQKANXZYHRXNEF-BDAKNGLRSA-N 0 0 156.225 1.350 10 30 ADEERN CC1(C)CC=CC(=O)CO1 238191337 344795274 /nfs/dbraw/zinc/79/52/74/344795274.db2.gz VPFMAQQBMIARGX-UHFFFAOYSA-N 0 0 140.182 1.311 10 30 ADEERN C#CCC(=O)C1(O)CCCCCC1 236484954 344786492 /nfs/dbraw/zinc/78/64/92/344786492.db2.gz XTVDZXJQLKDGSI-UHFFFAOYSA-N 0 0 180.247 1.664 10 30 ADEERN COc1cncc(C#N)c1Cl 238344188 344801785 /nfs/dbraw/zinc/80/17/85/344801785.db2.gz YOOVILGQJWBLPH-UHFFFAOYSA-N 0 0 168.583 1.615 10 30 ADEERN COc1cc(Cl)nc(CC#N)c1 238340775 344801837 /nfs/dbraw/zinc/80/18/37/344801837.db2.gz SUIAAZHCRCPQIZ-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN COc1cc(Cl)ncc1CC#N 238341783 344802023 /nfs/dbraw/zinc/80/20/23/344802023.db2.gz MRFPLVQDQKMLDN-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN C=CCN(OC)C(=O)OC(C)(C)C 238351044 344802755 /nfs/dbraw/zinc/80/27/55/344802755.db2.gz JEVGGRRAPPNUCI-UHFFFAOYSA-N 0 0 187.239 1.971 10 30 ADEERN COc1cc(C)c(C#N)c(CO)c1 238362801 344803223 /nfs/dbraw/zinc/80/32/23/344803223.db2.gz AAKBLNUCWMXVHF-UHFFFAOYSA-N 0 0 177.203 1.368 10 30 ADEERN COc1cccc(C#N)c1C=O 238360689 344803224 /nfs/dbraw/zinc/80/32/24/344803224.db2.gz IFRBZORUZKAKOW-UHFFFAOYSA-N 0 0 161.160 1.379 10 30 ADEERN COC(=O)c1cc(Cl)ncc1C#N 238360914 344803232 /nfs/dbraw/zinc/80/32/32/344803232.db2.gz WTXHHWBPRBYOIL-UHFFFAOYSA-N 0 0 196.593 1.393 10 30 ADEERN COC(=O)c1ncc(Cl)cc1C#N 238359316 344803235 /nfs/dbraw/zinc/80/32/35/344803235.db2.gz QNAJPKLDFDHRPC-UHFFFAOYSA-N 0 0 196.593 1.393 10 30 ADEERN CCOC(=O)c1cc(O)ccc1C#N 238259636 344797372 /nfs/dbraw/zinc/79/73/72/344797372.db2.gz CKEBKXRNDQOUPY-UHFFFAOYSA-N 0 0 191.186 1.441 10 30 ADEERN C=C(OCC)[C@@H](O)CCC 238260327 344797734 /nfs/dbraw/zinc/79/77/34/344797734.db2.gz KLSBBXLVHZVAMQ-QMMMGPOBSA-N 0 0 144.214 1.698 10 30 ADEERN COc1c(CC#N)cccc1[N+](=O)[O-] 238377781 344803877 /nfs/dbraw/zinc/80/38/77/344803877.db2.gz LCLOWBRSODKAEQ-UHFFFAOYSA-N 0 0 192.174 1.669 10 30 ADEERN COc1cc(N)cc(CC#N)c1 238376164 344803880 /nfs/dbraw/zinc/80/38/80/344803880.db2.gz OHWMHPFRDJSKSK-UHFFFAOYSA-N 0 0 162.192 1.343 10 30 ADEERN COC(=O)c1ccc(C#N)c(C)c1F 238381169 344804235 /nfs/dbraw/zinc/80/42/35/344804235.db2.gz XLQICWZACZNADD-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN COc1cc(C)cnc1CC#N 238383128 344804240 /nfs/dbraw/zinc/80/42/40/344804240.db2.gz QVUNWRQWZRJNSW-UHFFFAOYSA-N 0 0 162.192 1.465 10 30 ADEERN COc1cccc(O)c1CC#N 238381748 344804243 /nfs/dbraw/zinc/80/42/43/344804243.db2.gz GZOZHFXMOHSJER-UHFFFAOYSA-N 0 0 163.176 1.467 10 30 ADEERN COc1cc([C@@H]2CO2)ccc1F 238383840 344804249 /nfs/dbraw/zinc/80/42/49/344804249.db2.gz UQIVOLJJVOCTQJ-VIFPVBQESA-N 0 0 168.167 1.906 10 30 ADEERN CO[C@@]1(C=O)CC[C@H](C)C1 238381864 344804256 /nfs/dbraw/zinc/80/42/56/344804256.db2.gz HKRRDJMGAKJMMW-YUMQZZPRSA-N 0 0 142.198 1.391 10 30 ADEERN COc1ccc(O)cc1CC#N 238382225 344804257 /nfs/dbraw/zinc/80/42/57/344804257.db2.gz OPRFREMNVHHUGQ-UHFFFAOYSA-N 0 0 163.176 1.467 10 30 ADEERN COC(=O)Cc1cc(C#N)ccc1F 238384382 344804264 /nfs/dbraw/zinc/80/42/64/344804264.db2.gz MZCDKXCLTAEEQG-UHFFFAOYSA-N 0 0 193.177 1.413 10 30 ADEERN COc1ccnc(CC#N)c1Cl 238383812 344804270 /nfs/dbraw/zinc/80/42/70/344804270.db2.gz PTLWHJDGNUTILO-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN COc1ccc(OC)c(C#N)c1F 238385442 344804697 /nfs/dbraw/zinc/80/46/97/344804697.db2.gz XSPYJLHFRDYNEV-UHFFFAOYSA-N 0 0 181.166 1.715 10 30 ADEERN COc1c(Cl)cncc1CC#N 238398254 344805325 /nfs/dbraw/zinc/80/53/25/344805325.db2.gz NDHMNDASQUTYJU-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN COCC(=O)C#Cc1ccccc1 238397670 344805484 /nfs/dbraw/zinc/80/54/84/344805484.db2.gz BKENETQEXJMRKX-UHFFFAOYSA-N 0 0 174.199 1.254 10 30 ADEERN COc1c(N)cccc1CC#N 238425909 344806194 /nfs/dbraw/zinc/80/61/94/344806194.db2.gz FXIPTIXKXLJQND-UHFFFAOYSA-N 0 0 162.192 1.343 10 30 ADEERN C#C[C@H](O)[C@H]1CCCC[C@@H]1C 238428921 344806277 /nfs/dbraw/zinc/80/62/77/344806277.db2.gz FZDIQOCFURERGR-GUBZILKMSA-N 0 0 152.237 1.807 10 30 ADEERN C[C@H](n1ncc(C#N)c1N)C(C)(C)C 238431793 344806308 /nfs/dbraw/zinc/80/63/08/344806308.db2.gz VQLWXDBHJIRCLX-ZETCQYMHSA-N 0 0 192.266 1.944 10 30 ADEERN C=C[C@](C)(CO)[C@H](C)CCO 238435440 344806788 /nfs/dbraw/zinc/80/67/88/344806788.db2.gz SLSVGLQOBAYNDM-RKDXNWHRSA-N 0 0 158.241 1.190 10 30 ADEERN C=CCCc1cc(=O)[nH]c(SC)n1 238436631 344806796 /nfs/dbraw/zinc/80/67/96/344806796.db2.gz AQYDOEFMBVUKBZ-UHFFFAOYSA-N 0 0 196.275 1.610 10 30 ADEERN C=CC[Si](C)(CO)c1ccccc1 238458422 344807584 /nfs/dbraw/zinc/80/75/84/344807584.db2.gz CXPNVNNKITZKDY-UHFFFAOYSA-N 0 0 192.334 1.690 10 30 ADEERN C[C@H]1CC[C@@](C)(C=O)O1 238489886 344808996 /nfs/dbraw/zinc/80/89/96/344808996.db2.gz BJENXHUOMUWDKJ-BQBZGAKWSA-N 0 0 128.171 1.143 10 30 ADEERN Cc1cnc2[nH]cc(C#N)c2c1CO 238489204 344808999 /nfs/dbraw/zinc/80/89/99/344808999.db2.gz VSPPQVOMXPZCMA-UHFFFAOYSA-N 0 0 187.202 1.235 10 30 ADEERN N#CCc1nccc(Cl)n1 238507128 344810179 /nfs/dbraw/zinc/81/01/79/344810179.db2.gz OCOCAPZSPBKWTL-UHFFFAOYSA-N 0 0 153.572 1.196 10 30 ADEERN Cc1cccc(C)c1OC#CCO 238512057 344810213 /nfs/dbraw/zinc/81/02/13/344810213.db2.gz WWTGQVDECSYBKN-UHFFFAOYSA-N 0 0 176.215 1.635 10 30 ADEERN C[Si](C)(C)C#C[C@H]1CCCC(=O)N1 238516370 344810617 /nfs/dbraw/zinc/81/06/17/344810617.db2.gz RLOISLRTKJAFTF-SECBINFHSA-N 0 0 195.338 1.536 10 30 ADEERN N#CCc1csc(Cl)n1 238516273 344810618 /nfs/dbraw/zinc/81/06/18/344810618.db2.gz YOYKRORVBAJIOM-UHFFFAOYSA-N 0 0 158.613 1.863 10 30 ADEERN Cc1cnc(F)cc1C#N 238526480 344811000 /nfs/dbraw/zinc/81/10/00/344811000.db2.gz QWKQRGMPXASKSM-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN N#CCc1cnc(OC(F)F)cn1 238531808 344811170 /nfs/dbraw/zinc/81/11/70/344811170.db2.gz URQLGSJXBMGHQZ-UHFFFAOYSA-N 0 0 185.133 1.144 10 30 ADEERN N#Cc1cnc(OC(F)(F)F)cn1 238540259 344812146 /nfs/dbraw/zinc/81/21/46/344812146.db2.gz VROPIKIJOAQJCX-UHFFFAOYSA-N 0 0 189.096 1.247 10 30 ADEERN N#C[C@]1(c2cccnc2)CCOC1 238565545 344813316 /nfs/dbraw/zinc/81/33/16/344813316.db2.gz DBCVALLRPGCAGK-SNVBAGLBSA-N 0 0 174.203 1.263 10 30 ADEERN N#C[C@H]1CCCN(c2cccnn2)C1 238564110 344813320 /nfs/dbraw/zinc/81/33/20/344813320.db2.gz BDKGMCOAHKULFI-SECBINFHSA-N 0 0 188.234 1.217 10 30 ADEERN Nc1ccc(C#CCCO)cc1 238577389 344813816 /nfs/dbraw/zinc/81/38/16/344813816.db2.gz WKVPLLHTEZSZMS-UHFFFAOYSA-N 0 0 161.204 1.003 10 30 ADEERN N#Cc1cnn(Cc2ccco2)c1 238581441 344814346 /nfs/dbraw/zinc/81/43/46/344814346.db2.gz UVVPLLLMDJSWCJ-UHFFFAOYSA-N 0 0 173.175 1.396 10 30 ADEERN N#Cc1cccc(Cl)c1C(N)=O 238580265 344814367 /nfs/dbraw/zinc/81/43/67/344814367.db2.gz JWLAGZMAVFCBND-UHFFFAOYSA-N 0 0 180.594 1.311 10 30 ADEERN N#CCc1ncc(C(F)(F)F)cn1 238578517 344814371 /nfs/dbraw/zinc/81/43/71/344814371.db2.gz GDTFHDZAIZAPCS-UHFFFAOYSA-N 0 0 187.124 1.561 10 30 ADEERN N#Cc1cnn(Cc2ccccn2)c1 238581391 344814380 /nfs/dbraw/zinc/81/43/80/344814380.db2.gz RXGWCXQTYKESGJ-UHFFFAOYSA-N 0 0 184.202 1.198 10 30 ADEERN N#Cc1cc(N)c(Cl)cc1O 238608826 344815725 /nfs/dbraw/zinc/81/57/25/344815725.db2.gz BYVBRBHGZUYABN-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN Nc1ccccc1C#CCCCO 238637513 344816704 /nfs/dbraw/zinc/81/67/04/344816704.db2.gz QYFMVNPOIHDQBW-UHFFFAOYSA-N 0 0 175.231 1.393 10 30 ADEERN N#C[C@@H]1CC[C@@H](C=O)C1 238643610 344816707 /nfs/dbraw/zinc/81/67/07/344816707.db2.gz AWXZMPOLKTUWKQ-RNFRBKRXSA-N 0 0 123.155 1.125 10 30 ADEERN C=C(CC(N)=O)c1ccccc1 238636686 344816717 /nfs/dbraw/zinc/81/67/17/344816717.db2.gz CYGHNKMQEWJVHX-UHFFFAOYSA-N 0 0 161.204 1.575 10 30 ADEERN N#Cc1cccc([C@@H](N)C(F)F)c1 238653950 344817068 /nfs/dbraw/zinc/81/70/68/344817068.db2.gz ZSULWLYCLUNADY-MRVPVSSYSA-N 0 0 182.173 1.823 10 30 ADEERN OCCCC#Cc1ncccc1Cl 238646846 344817096 /nfs/dbraw/zinc/81/70/96/344817096.db2.gz PGNJUXRUFOBNMI-UHFFFAOYSA-N 0 0 195.649 1.859 10 30 ADEERN C#CC1(C=C=CCCO)CC1 238645715 344817102 /nfs/dbraw/zinc/81/71/02/344817102.db2.gz AIEGJJRIVMBSES-UHFFFAOYSA-N 0 0 148.205 1.494 10 30 ADEERN N#CCc1ccc([N+](=O)[O-])c(N)c1 238655852 344817552 /nfs/dbraw/zinc/81/75/52/344817552.db2.gz WEVJLNZHXDEEIQ-UHFFFAOYSA-N 0 0 177.163 1.243 10 30 ADEERN N#Cc1cc(F)ccc1C#CCO 238676636 344818077 /nfs/dbraw/zinc/81/80/77/344818077.db2.gz BANZQZJMDQNJHI-UHFFFAOYSA-N 0 0 175.162 1.041 10 30 ADEERN N#Cc1cnc2n1CC(F)=CC2 238676710 344818099 /nfs/dbraw/zinc/81/80/99/344818099.db2.gz VGFKRTTYZXKQRG-UHFFFAOYSA-N 0 0 163.155 1.164 10 30 ADEERN OCC#CC(F)(F)C(F)(F)F 238671359 344818108 /nfs/dbraw/zinc/81/81/08/344818108.db2.gz LPKJYWKHPCCQQG-UHFFFAOYSA-N 0 0 174.068 1.180 10 30 ADEERN N#CCc1ccc(Cl)cc1N 238673650 344818109 /nfs/dbraw/zinc/81/81/09/344818109.db2.gz SLMRLKLPFCUQKD-UHFFFAOYSA-N 0 0 166.611 1.988 10 30 ADEERN C=C(CO)c1cccc(C#N)c1 238682653 344818605 /nfs/dbraw/zinc/81/86/05/344818605.db2.gz SJRORHFIUNXYIL-UHFFFAOYSA-N 0 0 159.188 1.564 10 30 ADEERN N#Cc1cc(F)c2c(c1)C(=O)CO2 238578159 344814391 /nfs/dbraw/zinc/81/43/91/344814391.db2.gz DGFSUECFPNLEFN-UHFFFAOYSA-N 0 0 177.134 1.272 10 30 ADEERN C#CC(=O)c1cc(Cl)ccc1N 238591463 344814627 /nfs/dbraw/zinc/81/46/27/344814627.db2.gz AYSGQSHBFBIDSG-UHFFFAOYSA-N 0 0 179.606 1.738 10 30 ADEERN N#CCc1cc(O)ccc1C#N 238711975 344821133 /nfs/dbraw/zinc/82/11/33/344821133.db2.gz KYPIPYCHYFXPLC-UHFFFAOYSA-N 0 0 158.160 1.330 10 30 ADEERN N#Cc1cc(O)cc2cccnc12 238717015 344821194 /nfs/dbraw/zinc/82/11/94/344821194.db2.gz BJEPWZXVUUBPAR-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN OCC#Cc1ccnc2ccccc12 238677473 344818620 /nfs/dbraw/zinc/81/86/20/344818620.db2.gz LKBWVRBJLFNRNO-UHFFFAOYSA-N 0 0 183.210 1.579 10 30 ADEERN C#Cc1cscc1C#CCO 238677803 344818625 /nfs/dbraw/zinc/81/86/25/344818625.db2.gz NLDMKQJIZRFCFC-UHFFFAOYSA-N 0 0 162.213 1.073 10 30 ADEERN OCCC[C@H](O)C#Cc1ccccc1 238680598 344818637 /nfs/dbraw/zinc/81/86/37/344818637.db2.gz RAFLVLXIZLDJEB-LBPRGKRZSA-N 0 0 190.242 1.172 10 30 ADEERN C=C(CO)CNc1ccccc1 238681618 344818645 /nfs/dbraw/zinc/81/86/45/344818645.db2.gz ZWTCJHCELOKUSI-UHFFFAOYSA-N 0 0 163.220 1.647 10 30 ADEERN N#CCc1ccc([N+](=O)[O-])c([O-])c1 238684618 344818995 /nfs/dbraw/zinc/81/89/95/344818995.db2.gz DEMVFTMKAAFIFK-UHFFFAOYSA-N 0 0 178.147 1.366 10 30 ADEERN N#Cc1c(C=O)[nH]c2c1CCCC2 238685791 344819019 /nfs/dbraw/zinc/81/90/19/344819019.db2.gz DPXUGISDLXIWLQ-UHFFFAOYSA-N 0 0 174.203 1.578 10 30 ADEERN N#Cc1n[nH]nc1-c1cccc(O)c1 238684791 344819048 /nfs/dbraw/zinc/81/90/48/344819048.db2.gz NEWWRGJPXJVDMR-UHFFFAOYSA-N 0 0 186.174 1.049 10 30 ADEERN N#CCc1cc(F)cc(N)c1F 238683970 344819056 /nfs/dbraw/zinc/81/90/56/344819056.db2.gz HSDQIWWCNZSJHV-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN N#CCc1cc(F)cc(N)c1[N+](=O)[O-] 238684011 344819062 /nfs/dbraw/zinc/81/90/62/344819062.db2.gz BMJHWGPQBFASTH-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN COCCC[N@H+](C)[C@@H]1CCC[C@H]1C#N 249999643 344829297 /nfs/dbraw/zinc/82/92/97/344829297.db2.gz QZGYWOZBJGGOSH-WDEREUQCSA-N 0 0 196.294 1.647 10 30 ADEERN CCO[C@@]1(C#N)C[C@H](C)O[C@H](C)C1 250499796 344834627 /nfs/dbraw/zinc/83/46/27/344834627.db2.gz KTOLYRHHVYBAQE-ILWJIGKKSA-N 0 0 183.251 1.873 10 30 ADEERN CCO[C@@H]1CCCN([C@H](C)C#N)C1 250499800 344834655 /nfs/dbraw/zinc/83/46/55/344834655.db2.gz KTWZBGUYZALITL-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN C#CCN(C)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250370845 344832897 /nfs/dbraw/zinc/83/28/97/344832897.db2.gz HDWVUFAXOKGQCN-ILWJIGKKSA-N 0 0 177.247 1.124 10 30 ADEERN COC(=O)C#C[C@@H]1[C@H]2CCCC[C@H]21 250437924 344833983 /nfs/dbraw/zinc/83/39/83/344833983.db2.gz YGPCJAZJLNOWGP-MYJAWHEDSA-N 0 0 178.231 1.599 10 30 ADEERN CCOCCN(C)[C@H]1CCC[C@H]1C#N 250529055 344835798 /nfs/dbraw/zinc/83/57/98/344835798.db2.gz RJFWFFWIGRLOPC-QWRGUYRKSA-N 0 0 196.294 1.647 10 30 ADEERN CCOCCN(C)[C@@H]1CCC[C@H]1C#N 250529058 344835971 /nfs/dbraw/zinc/83/59/71/344835971.db2.gz RJFWFFWIGRLOPC-WDEREUQCSA-N 0 0 196.294 1.647 10 30 ADEERN N#C[C@@H]1CCCN1C[C@H]1CCCCO1 250816803 344841976 /nfs/dbraw/zinc/84/19/76/344841976.db2.gz FKQSNCGNUSCUQM-WDEREUQCSA-N 0 0 194.278 1.543 10 30 ADEERN C[S@](=O)[C@H]1CCC[C@H]1C#N 250950701 344843665 /nfs/dbraw/zinc/84/36/65/344843665.db2.gz OTUVUXSKLTZSHW-BYULHYEWSA-N 0 0 157.238 1.057 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251031709 344844692 /nfs/dbraw/zinc/84/46/92/344844692.db2.gz KVUQSFOESLOCOX-QEYWKRMJSA-N 0 0 192.262 1.403 10 30 ADEERN C[C@H](C#N)N(C)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251031708 344844721 /nfs/dbraw/zinc/84/47/21/344844721.db2.gz KVUQSFOESLOCOX-DOLQZWNJSA-N 0 0 192.262 1.403 10 30 ADEERN CC(=O)[C@@H]1CCCN([C@H](C)C#N)C1 251041782 344845317 /nfs/dbraw/zinc/84/53/17/344845317.db2.gz OOAMYCPWKQBQEG-PSASIEDQSA-N 0 0 180.251 1.199 10 30 ADEERN CC(=O)[C@@H]1CCCCN1[C@H](C)C#N 251045922 344845319 /nfs/dbraw/zinc/84/53/19/344845319.db2.gz QHTKFWAFLLFLHU-SCZZXKLOSA-N 0 0 180.251 1.342 10 30 ADEERN C[C@@H](C#N)CN(C)[C@H]1CCCC1=O 251154115 344848162 /nfs/dbraw/zinc/84/81/62/344848162.db2.gz YSGMHEILQGODLG-IUCAKERBSA-N 0 0 180.251 1.199 10 30 ADEERN CC[C@H](C#N)[C@@H](O)[C@H]1CCCO1 251257452 344850390 /nfs/dbraw/zinc/85/03/90/344850390.db2.gz XKARCBPIMSNBFR-IWSPIJDZSA-N 0 0 169.224 1.076 10 30 ADEERN 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/nfs/dbraw/zinc/36/36/83/345363683.db2.gz VXJRKNPYVWQQBB-VQVTYTSYSA-N 0 0 112.172 1.431 10 30 ADEERN C=C[C@](C)(O)[C@@H]1C[C@H]1C 306492341 345364920 /nfs/dbraw/zinc/36/49/20/345364920.db2.gz XFGSLGFUNLVEBR-PRJMDXOYSA-N 0 0 126.199 1.579 10 30 ADEERN CC(C)(C)[S@](=O)/N=C/c1cn[nH]c1 306493245 345366731 /nfs/dbraw/zinc/36/67/31/345366731.db2.gz SXRPUYKJGVYYIF-VKUYVZBCSA-N 0 0 199.279 1.291 10 30 ADEERN C#C[C@H](C)NC(=O)[C@@H]1[C@H](C)C1(F)F 306493726 345367247 /nfs/dbraw/zinc/36/72/47/345367247.db2.gz ZNXXTXIQXHLXBG-ACZMJKKPSA-N 0 0 187.189 1.026 10 30 ADEERN C[C@H](C#N)N(C)CC(C)(C)C#N 306494529 345367876 /nfs/dbraw/zinc/36/78/76/345367876.db2.gz XSIGIRRHZRDRAZ-MRVPVSSYSA-N 0 0 165.240 1.380 10 30 ADEERN N#Cc1ccc(N2CC=CC2)nc1 306499818 345373665 /nfs/dbraw/zinc/37/36/65/345373665.db2.gz KZDYZISRWMSNGC-UHFFFAOYSA-N 0 0 171.203 1.329 10 30 ADEERN CC#CCSc1nncn1C1CC1 306501425 345375463 /nfs/dbraw/zinc/37/54/63/345375463.db2.gz CJKSPHYMWXBOAW-UHFFFAOYSA-N 0 0 193.275 1.728 10 30 ADEERN 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0 0 178.191 1.067 10 30 ADEERN C[C@@H](C#N)Nc1ccccc1CO 306519947 345391383 /nfs/dbraw/zinc/39/13/83/345391383.db2.gz JPTINQBAVXMPJI-QMMMGPOBSA-N 0 0 176.219 1.503 10 30 ADEERN N#C[C@@]1(C[C@@H]2CCCCO2)CCOC1 306528704 345400364 /nfs/dbraw/zinc/40/03/64/345400364.db2.gz BSCCXLKKUCFYJI-QWRGUYRKSA-N 0 0 195.262 1.876 10 30 ADEERN CC(C)CC(=O)NC1(C#N)CC1 306529486 345400899 /nfs/dbraw/zinc/40/08/99/345400899.db2.gz IEPCCLJWQHKIMO-UHFFFAOYSA-N 0 0 166.224 1.205 10 30 ADEERN CC[C@@H](O)C[C@@]1(C#N)CCCCC1=O 306530794 345402598 /nfs/dbraw/zinc/40/25/98/345402598.db2.gz FATLRYWVOLEPNI-MWLCHTKSSA-N 0 0 195.262 1.800 10 30 ADEERN C[C@H]1CC[C@@H]1NC(=O)[C@H](C)C#N 306531353 345403119 /nfs/dbraw/zinc/40/31/19/345403119.db2.gz KRWRABLDDBJPRX-RNJXMRFFSA-N 0 0 166.224 1.061 10 30 ADEERN C#CC(=O)NC[C@@H]1CCC[C@H](C)C1 306533802 345406636 /nfs/dbraw/zinc/40/66/36/345406636.db2.gz HZKUKXYVJJGASA-VHSXEESVSA-N 0 0 179.263 1.562 10 30 ADEERN CC(C)[C@@H](C)NN=C1CCOCC1 306534902 345407510 /nfs/dbraw/zinc/40/75/10/345407510.db2.gz JBMMGQLFXFPYRX-SECBINFHSA-N 0 0 184.283 1.787 10 30 ADEERN N#Cc1cccn(CCCS)c1=O 306534665 345407669 /nfs/dbraw/zinc/40/76/69/345407669.db2.gz OKIVIRGWEWGPTH-UHFFFAOYSA-N 0 0 194.259 1.040 10 30 ADEERN CC[C@@](C)(O)C[C@@]1(C#N)CCCC1=O 306539680 345413964 /nfs/dbraw/zinc/41/39/64/345413964.db2.gz NPCKBHOURSHUMO-GHMZBOCLSA-N 0 0 195.262 1.800 10 30 ADEERN C[C@H](C#N)N1C[C@@H]2CC=CC[C@H]2C1 306541496 345415607 /nfs/dbraw/zinc/41/56/07/345415607.db2.gz PTOYRBGQYBYMLJ-VWYCJHECSA-N 0 0 176.263 1.796 10 30 ADEERN Cc1cnc(NCC#N)c([N+](=O)[O-])c1 306542375 345416864 /nfs/dbraw/zinc/41/68/64/345416864.db2.gz QTFJUWDZBRDATR-UHFFFAOYSA-N 0 0 192.178 1.234 10 30 ADEERN C#CC(=O)N1[C@@H](C)CCC[C@H]1C 306547476 345422224 /nfs/dbraw/zinc/42/22/24/345422224.db2.gz LPDYBYJPAOFCJV-DTORHVGOSA-N 0 0 165.236 1.409 10 30 ADEERN C#CCON[C@@H]1CCc2cccnc21 306549294 345423967 /nfs/dbraw/zinc/42/39/67/345423967.db2.gz DKGDGTXGZPPFKC-SNVBAGLBSA-N 0 0 188.230 1.223 10 30 ADEERN N#CC1([C@@H]2CCC[C@@H]2O)CCOCC1 306549440 345423985 /nfs/dbraw/zinc/42/39/85/345423985.db2.gz YOEDFTDRNJHVLH-ZJUUUORDSA-N 0 0 195.262 1.468 10 30 ADEERN N#CC1([C@H]2CCC[C@@H]2O)CCOCC1 306549437 345423987 /nfs/dbraw/zinc/42/39/87/345423987.db2.gz YOEDFTDRNJHVLH-UWVGGRQHSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@H]1CCCN1c1cc(C#N)ncn1 306549351 345423990 /nfs/dbraw/zinc/42/39/90/345423990.db2.gz DPYOZYGISVMEFV-QMMMGPOBSA-N 0 0 188.234 1.337 10 30 ADEERN CC[C@]1(C)CC[C@@H](C=O)O1 306550053 345425452 /nfs/dbraw/zinc/42/54/52/345425452.db2.gz HBJMBDSXVZHJPC-JGVFFNPUSA-N 0 0 142.198 1.533 10 30 ADEERN C=C[C@H](C)NC(=O)[C@@]1(C)CCCS1 306560747 345436626 /nfs/dbraw/zinc/43/66/26/345436626.db2.gz BIZDKADDBJYEAE-WCBMZHEXSA-N 0 0 199.319 1.963 10 30 ADEERN C=CCC1(O)CSC1 306561805 345437721 /nfs/dbraw/zinc/43/77/21/345437721.db2.gz CAMZLRRQNRCCJX-UHFFFAOYSA-N 0 0 130.212 1.040 10 30 ADEERN C=C(C)C[C@@H](O)c1cn[nH]c1 306568523 345445396 /nfs/dbraw/zinc/44/53/96/345445396.db2.gz UYOJWHAPFFHXEN-MRVPVSSYSA-N 0 0 152.197 1.409 10 30 ADEERN CC(C)N[C@]1(C#N)C[C@@H](C)[C@H]1C 306570225 345447001 /nfs/dbraw/zinc/44/70/01/345447001.db2.gz YHFDTFCKDSEQMY-BBBLOLIVSA-N 0 0 166.268 1.923 10 30 ADEERN C=C(C)[C@@H](NN)c1cnc(C)cc1C 306571620 345449080 /nfs/dbraw/zinc/44/90/80/345449080.db2.gz GBACCJCPYCXPCH-LLVKDONJSA-N 0 0 191.278 1.779 10 30 ADEERN CN(C#N)C(=O)C1(C#N)CCCC1 306571890 345449092 /nfs/dbraw/zinc/44/90/92/345449092.db2.gz HICQSCPUDJBFJS-UHFFFAOYSA-N 0 0 177.207 1.010 10 30 ADEERN C[C@@H](NC(=O)CS)[C@H]1CC1(C)C 306565658 345441968 /nfs/dbraw/zinc/44/19/68/345441968.db2.gz FQPFKLGUJOKQSA-RNFRBKRXSA-N 0 0 187.308 1.467 10 30 ADEERN C#C[C@@H](O)c1ccsc1C 306566463 345442980 /nfs/dbraw/zinc/44/29/80/345442980.db2.gz GDNJJCUOFDUYJU-MRVPVSSYSA-N 0 0 152.218 1.723 10 30 ADEERN CC(C)[C@H](C#N)C[N@@H+]1C[C@H](C)[C@H](O)C1 306580602 345457882 /nfs/dbraw/zinc/45/78/82/345457882.db2.gz OOUVPSHMDPBUNE-HBNTYKKESA-N 0 0 196.294 1.095 10 30 ADEERN C#C[C@@H](c1ccccc1)N1CCCN1 306580779 345457891 /nfs/dbraw/zinc/45/78/91/345457891.db2.gz OQZGGYMTMALWSG-LBPRGKRZSA-N 0 0 186.258 1.571 10 30 ADEERN N#C[C@@H](CN1CCCO1)C1CC1 306585572 345462072 /nfs/dbraw/zinc/46/20/72/345462072.db2.gz SMPTWFMORIEXMQ-VIFPVBQESA-N 0 0 166.224 1.173 10 30 ADEERN Cc1cc(C(=O)N(C)O)ccc1N 306596013 345472605 /nfs/dbraw/zinc/47/26/05/345472605.db2.gz YIKZWSUQVQTBEW-UHFFFAOYSA-N 0 0 180.207 1.038 10 30 ADEERN C#CC[C@H](O)c1ccc(N)cc1Cl 306597005 345473500 /nfs/dbraw/zinc/47/35/00/345473500.db2.gz VSMUAYOWKCUIPO-JTQLQIEISA-N 0 0 195.649 1.979 10 30 ADEERN CCN(OC)c1ccc(N)c(C#N)c1 306610744 345484478 /nfs/dbraw/zinc/48/44/78/345484478.db2.gz FIPGYIUNUZONDD-UHFFFAOYSA-N 0 0 191.234 1.528 10 30 ADEERN COC(=O)c1cc(C)c(F)c(C#N)c1 306610085 345484479 /nfs/dbraw/zinc/48/44/79/345484479.db2.gz ZQYDCKZKUKXYBX-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC2CCC1CC2 306611953 345486082 /nfs/dbraw/zinc/48/60/82/345486082.db2.gz HMAUNLZKFOSEPG-UDNWOFFPSA-N 0 0 195.262 1.500 10 30 ADEERN C#CCON[C@@H]1C[C@H](C)n2ccnc21 306612388 345486641 /nfs/dbraw/zinc/48/66/41/345486641.db2.gz IMAVZVUYGRCUMK-DTWKUNHWSA-N 0 0 191.234 1.043 10 30 ADEERN CC[C@H](S)C(=O)Nc1cccnc1 306612842 345487179 /nfs/dbraw/zinc/48/71/79/345487179.db2.gz JKQYKEOYWXCOAZ-QMMMGPOBSA-N 0 0 196.275 1.729 10 30 ADEERN CC(C)(NCC#N)C1CCC1 306615768 345489250 /nfs/dbraw/zinc/48/92/50/345489250.db2.gz PNXRBFDZILWMNX-UHFFFAOYSA-N 0 0 152.241 1.678 10 30 ADEERN COC(=O)c1c(C)cc(O)cc1C#N 306615856 345489274 /nfs/dbraw/zinc/48/92/74/345489274.db2.gz OERDPKLXJRHLDO-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN CC(C)(C#N)NC(=O)C1(F)CCC1 306621697 345494056 /nfs/dbraw/zinc/49/40/56/345494056.db2.gz ZROXGOQQPWDUMT-UHFFFAOYSA-N 0 0 184.214 1.297 10 30 ADEERN C#C[C@@H](C)Oc1ncc(Cl)cc1N 306621781 345494486 /nfs/dbraw/zinc/49/44/86/345494486.db2.gz ZWDCSGRQROAKPW-ZCFIWIBFSA-N 0 0 196.637 1.718 10 30 ADEERN CC1(C)C[C@]2(CC[C@@H](C=O)O2)CO1 306629408 345500154 /nfs/dbraw/zinc/50/01/54/345500154.db2.gz DMJZLPXNAFDZLD-WCBMZHEXSA-N 0 0 184.235 1.302 10 30 ADEERN CC1(C)C[C@@]2(CC[C@@H](C=O)O2)CO1 306629409 345500213 /nfs/dbraw/zinc/50/02/13/345500213.db2.gz DMJZLPXNAFDZLD-WPRPVWTQSA-N 0 0 184.235 1.302 10 30 ADEERN C[C@H]1CCCN1c1ccc(C#N)nn1 306629339 345500236 /nfs/dbraw/zinc/50/02/36/345500236.db2.gz DINVYBZMOCBLKE-QMMMGPOBSA-N 0 0 188.234 1.337 10 30 ADEERN CC1(C)C[C@]2(CC[C@H](C=O)O2)CO1 306629406 345500254 /nfs/dbraw/zinc/50/02/54/345500254.db2.gz DMJZLPXNAFDZLD-PSASIEDQSA-N 0 0 184.235 1.302 10 30 ADEERN C=C1CCCN(C(=O)NC(C)C)C1 306634431 345503287 /nfs/dbraw/zinc/50/32/87/345503287.db2.gz VTXNUCGPJSNLEV-UHFFFAOYSA-N 0 0 182.267 1.756 10 30 ADEERN Cc1ccoc1[C@H](O)C1(C#N)CC1 306636644 345505147 /nfs/dbraw/zinc/50/51/47/345505147.db2.gz AZGNTMQPFJZUGO-VIFPVBQESA-N 0 0 177.203 1.925 10 30 ADEERN N#Cc1ccccc1NC[C@H](O)CF 306637135 345505606 /nfs/dbraw/zinc/50/56/06/345505606.db2.gz MEVCAEJFBCCHPE-SECBINFHSA-N 0 0 194.209 1.301 10 30 ADEERN C=C(C)Cn1nc(CC)sc1=N 306642780 345511063 /nfs/dbraw/zinc/51/10/63/345511063.db2.gz UTGFSPWMYQPKFI-UHFFFAOYSA-N 0 0 183.280 1.563 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)N(C)C(C)(C)C#N 306647592 345516228 /nfs/dbraw/zinc/51/62/28/345516228.db2.gz DMJTXFZYQZIHOZ-SFYZADRCSA-N 0 0 180.251 1.403 10 30 ADEERN CN[C@]1(C#N)C[C@H](OC)C12CCC2 306675916 345538273 /nfs/dbraw/zinc/53/82/73/345538273.db2.gz UTYHTMBWBDJSHB-WPRPVWTQSA-N 0 0 180.251 1.057 10 30 ADEERN N#C[C@]1([C@H]2CCC[C@@H]2O)CCCOC1 306676095 345538328 /nfs/dbraw/zinc/53/83/28/345538328.db2.gz VHKDXLDKTKJCCT-GARJFASQSA-N 0 0 195.262 1.468 10 30 ADEERN CC1CC(N2CCO[C@@H](C#N)C2)C1 306677400 345539760 /nfs/dbraw/zinc/53/97/60/345539760.db2.gz YRAQQJWSYWTPQV-RTBKNWGFSA-N 0 0 180.251 1.009 10 30 ADEERN CC(C)(CO)SC1=CC(=O)CC1 306678566 345540613 /nfs/dbraw/zinc/54/06/13/345540613.db2.gz BQSWGTAFMWQMJD-UHFFFAOYSA-N 0 0 186.276 1.737 10 30 ADEERN C=C(COC)[C@]1(O)C[C@H](C)[C@H]1C 306678414 345540618 /nfs/dbraw/zinc/54/06/18/345540618.db2.gz AKZGSWDQPWLPAN-FXBDTBDDSA-N 0 0 170.252 1.596 10 30 ADEERN CC(C)O[C@H](C#N)[C@@H]1CC[C@H](C)O1 306669270 345531776 /nfs/dbraw/zinc/53/17/76/345531776.db2.gz GKMTVZJDGGTKPH-LPEHRKFASA-N 0 0 183.251 1.871 10 30 ADEERN CC(C)O[C@H](C#N)[C@@H]1CC[C@@H](C)O1 306669269 345531777 /nfs/dbraw/zinc/53/17/77/345531777.db2.gz GKMTVZJDGGTKPH-KXUCPTDWSA-N 0 0 183.251 1.871 10 30 ADEERN C[C@H]1C[C@@H]1Nc1ccnc(C#N)n1 306706383 345559922 /nfs/dbraw/zinc/55/99/22/345559922.db2.gz JUXXLSLUWOXWDZ-BQBZGAKWSA-N 0 0 174.207 1.169 10 30 ADEERN CN[C@H](C#N)[C@]1(C)CCCS1 306708106 345561847 /nfs/dbraw/zinc/56/18/47/345561847.db2.gz NTMXYHMBTMCRRP-SFYZADRCSA-N 0 0 170.281 1.384 10 30 ADEERN COC(=O)c1cc(F)cc(C#N)c1C 306709113 345562412 /nfs/dbraw/zinc/56/24/12/345562412.db2.gz UNYPMHZPKPMMHL-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN CO[C@@H](C)/C=C/C(C)=O 306709316 345562432 /nfs/dbraw/zinc/56/24/32/345562432.db2.gz PBHTXYBFUVMTDS-KPJROHGDSA-N 0 0 128.171 1.167 10 30 ADEERN C#CCNC(=O)[C@H]1C=CCCC1 306709252 345562470 /nfs/dbraw/zinc/56/24/70/345562470.db2.gz QIACBLUFSCOTEZ-VIFPVBQESA-N 0 0 163.220 1.092 10 30 ADEERN N#CCCN1CCCC[C@@H](F)C1 306710442 345563636 /nfs/dbraw/zinc/56/36/36/345563636.db2.gz MRVPSDRBSRPHAN-SECBINFHSA-N 0 0 170.231 1.724 10 30 ADEERN C[C@@H]1CN([C@H](C)CC#N)[C@@H]1C 306731745 345580448 /nfs/dbraw/zinc/58/04/48/345580448.db2.gz QZVYFJIUHZGBQB-IWSPIJDZSA-N 0 0 152.241 1.629 10 30 ADEERN CC[C@H](C#N)N1CC[C@H](O)C(C)(C)C1 306734629 345582588 /nfs/dbraw/zinc/58/25/88/345582588.db2.gz VBAHJSDLYVSGPS-ZJUUUORDSA-N 0 0 196.294 1.381 10 30 ADEERN Cn1cnc(C2=CCCCC2=O)c1 306734610 345582599 /nfs/dbraw/zinc/58/25/99/345582599.db2.gz UZQKPPMLXGSSRT-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN N#Cc1ccc(N[C@H]2C[C@H]2CO)cc1 306735151 345582620 /nfs/dbraw/zinc/58/26/20/345582620.db2.gz VSYPJAPYNYXAOQ-ONGXEEELSA-N 0 0 188.230 1.351 10 30 ADEERN CCC[C@](N)(C#N)C1CCC1 306747327 345589065 /nfs/dbraw/zinc/58/90/65/345589065.db2.gz GAGJFZGOHFNFFV-VIFPVBQESA-N 0 0 152.241 1.808 10 30 ADEERN C#CC[NH+]1CCC(=C)CC1 306762144 345597949 /nfs/dbraw/zinc/59/79/49/345597949.db2.gz SQWRUJOBFVFNKC-UHFFFAOYSA-N 0 0 135.210 1.272 10 30 ADEERN C1C[C@@H]2C[C@@H]2[C@]2(C1)CO2 306784590 345612624 /nfs/dbraw/zinc/61/26/24/345612624.db2.gz SGBBNZXGAXFBMC-CSMHCCOUSA-N 0 0 124.183 1.575 10 30 ADEERN C=CC(=O)C(C)(C)SC 306785281 345613349 /nfs/dbraw/zinc/61/33/49/345613349.db2.gz JDINIKIZSXXXBQ-UHFFFAOYSA-N 0 0 144.239 1.883 10 30 ADEERN C[S@](=O)Nc1ccc(F)c(C#N)c1 306812100 345630930 /nfs/dbraw/zinc/63/09/30/345630930.db2.gz YFZNRZVGYFULFD-ZDUSSCGKSA-N 0 0 198.222 1.403 10 30 ADEERN C#Cc1ccc(=S)[nH]n1 306790731 345616936 /nfs/dbraw/zinc/61/69/36/345616936.db2.gz WHIOLCRTQVOPOX-UHFFFAOYSA-N 0 0 136.179 1.120 10 30 ADEERN C#C[C@@H](NN)[C@H]1CC2CCC1CC2 306832649 345645179 /nfs/dbraw/zinc/64/51/79/345645179.db2.gz MPONMQAULCFZMK-WFBLGPOFSA-N 0 0 178.279 1.278 10 30 ADEERN CC(C)(NC(=O)CC#N)C(F)(F)F 306832961 345645874 /nfs/dbraw/zinc/64/58/74/345645874.db2.gz PAXLZUCNEOUANX-UHFFFAOYSA-N 0 0 194.156 1.357 10 30 ADEERN CC(=O)/C=C/c1c(Cl)cnn1C 306836086 345647621 /nfs/dbraw/zinc/64/76/21/345647621.db2.gz UAECRZDRHNJSRC-ONEGZZNKSA-N 0 0 184.626 1.676 10 30 ADEERN C#CC[C@H](C)NC(=O)c1cc[nH]c1 306823421 345638160 /nfs/dbraw/zinc/63/81/60/345638160.db2.gz QBUGYQAXBARFFP-QMMMGPOBSA-N 0 0 176.219 1.156 10 30 ADEERN C#C[C@H](C)OC(=O)c1ccccn1 306845904 345653506 /nfs/dbraw/zinc/65/35/06/345653506.db2.gz JKEKUYWHYCSJBW-QMMMGPOBSA-N 0 0 175.187 1.260 10 30 ADEERN N#Cc1c(F)ccc(F)c1[N+](=O)[O-] 306852110 345658012 /nfs/dbraw/zinc/65/80/12/345658012.db2.gz RJZFHUMOZUUCEJ-UHFFFAOYSA-N 0 0 184.101 1.745 10 30 ADEERN C=C(C)CCNc1cncc(N)n1 306861074 345664735 /nfs/dbraw/zinc/66/47/35/345664735.db2.gz FDAXOQKMDAOZAA-UHFFFAOYSA-N 0 0 178.239 1.437 10 30 ADEERN C#C[C@@H](C)NC(=O)C1(C)CCC1 306861215 345664744 /nfs/dbraw/zinc/66/47/44/345664744.db2.gz FYTRRPKQTXSRBH-MRVPVSSYSA-N 0 0 165.236 1.315 10 30 ADEERN Cc1nsc(N2CC[C@@H]2C)c1C#N 306861426 345664746 /nfs/dbraw/zinc/66/47/46/345664746.db2.gz GIBDZQDWOABRKU-LURJTMIESA-N 0 0 193.275 1.922 10 30 ADEERN CC1(C)C[C@@H]1[C@](C)(O)CC=O 306843836 345652182 /nfs/dbraw/zinc/65/21/82/345652182.db2.gz DLGRNWIUCSFQDA-IONNQARKSA-N 0 0 156.225 1.373 10 30 ADEERN N/N=C/c1ccc(N)c(Cl)c1 306868138 345669163 /nfs/dbraw/zinc/66/91/63/345669163.db2.gz QMWVNTKLQYFWBE-NYYWCZLTSA-N 0 0 169.615 1.215 10 30 ADEERN C#CC(=O)Nc1cc(O)cc(F)c1 306869017 345669497 /nfs/dbraw/zinc/66/94/97/345669497.db2.gz SCNOBBPKKROSPA-UHFFFAOYSA-N 0 0 179.150 1.103 10 30 ADEERN N#CCNc1ncnc2ccsc12 306868875 345669520 /nfs/dbraw/zinc/66/95/20/345669520.db2.gz RXPKTTRFOSJHTR-UHFFFAOYSA-N 0 0 190.231 1.627 10 30 ADEERN CC(=O)[C@@](C)(C#N)[C@H]1CCCOC1 306871772 345670515 /nfs/dbraw/zinc/67/05/15/345670515.db2.gz YFRYTVIVHDWLEF-VHSXEESVSA-N 0 0 181.235 1.532 10 30 ADEERN C#CCC(=O)NCc1ccccc1 306873326 345671798 /nfs/dbraw/zinc/67/17/98/345671798.db2.gz XGYSZRLCVXAFOK-UHFFFAOYSA-N 0 0 173.215 1.326 10 30 ADEERN C=CCNC(=O)Nc1csc(C)n1 306886349 345682442 /nfs/dbraw/zinc/68/24/42/345682442.db2.gz SKCDHTAHTIJUSC-UHFFFAOYSA-N 0 0 197.263 1.759 10 30 ADEERN C=CCCC(=O)Nc1cnoc1C 306890843 345687811 /nfs/dbraw/zinc/68/78/11/345687811.db2.gz ZLHFZJWHQVSZDW-UHFFFAOYSA-N 0 0 180.207 1.888 10 30 ADEERN C#CC[C@@H](C)NC(=O)C1(C)CC1 306894491 345688882 /nfs/dbraw/zinc/68/88/82/345688882.db2.gz LFGSVUZXVUGLTB-MRVPVSSYSA-N 0 0 165.236 1.315 10 30 ADEERN COC[C@@]1(C)CC[C@@](C)(C=O)O1 306913438 345695919 /nfs/dbraw/zinc/69/59/19/345695919.db2.gz PFGMVFKQIIHXAI-DTWKUNHWSA-N 0 0 172.224 1.160 10 30 ADEERN COC[C@@]1(C)CC[C@](C)(C=O)O1 306913444 345695961 /nfs/dbraw/zinc/69/59/61/345695961.db2.gz PFGMVFKQIIHXAI-RKDXNWHRSA-N 0 0 172.224 1.160 10 30 ADEERN COC[C@]1(C)CC[C@@](C)(C=O)O1 306913441 345695974 /nfs/dbraw/zinc/69/59/74/345695974.db2.gz PFGMVFKQIIHXAI-IUCAKERBSA-N 0 0 172.224 1.160 10 30 ADEERN C[C@@H]1C(=O)N(CCS)[C@H](C)[C@@H]1C 306918402 345698122 /nfs/dbraw/zinc/69/81/22/345698122.db2.gz ZUTIDAVDTMSWBW-GJMOJQLCSA-N 0 0 187.308 1.419 10 30 ADEERN N#Cc1cnc([N+](=O)[O-])c(Cl)c1 306929456 345703964 /nfs/dbraw/zinc/70/39/64/345703964.db2.gz AVUCTJGPDAJNPI-UHFFFAOYSA-N 0 0 183.554 1.515 10 30 ADEERN C[C@H](NC1=CC(=O)CC1)C(F)F 306929415 345703971 /nfs/dbraw/zinc/70/39/71/345703971.db2.gz BCYUXQRRBAFQNZ-YFKPBYRVSA-N 0 0 175.178 1.476 10 30 ADEERN CCCN(C)c1ccncc1C#N 306929233 345703978 /nfs/dbraw/zinc/70/39/78/345703978.db2.gz ASDKTZSXOJHBEV-UHFFFAOYSA-N 0 0 175.235 1.799 10 30 ADEERN C#C[C@](C)(CC)NC1=CC(=O)CC1 306931376 345705357 /nfs/dbraw/zinc/70/53/57/345705357.db2.gz BQZYPIZVCHCGLO-LLVKDONJSA-N 0 0 177.247 1.625 10 30 ADEERN C[C@@H]1CCN(c2ccncc2C#N)C1 306937084 345707775 /nfs/dbraw/zinc/70/77/75/345707775.db2.gz FOYRNSYSTHEPAA-SECBINFHSA-N 0 0 187.246 1.799 10 30 ADEERN N#Cc1cc(N)cc(C(F)(F)F)n1 306938630 345708407 /nfs/dbraw/zinc/70/84/07/345708407.db2.gz MYJWDZNKNGTJOO-UHFFFAOYSA-N 0 0 187.124 1.554 10 30 ADEERN CC(C)C[C@H]1C[C@H]1C=O 306950600 345714903 /nfs/dbraw/zinc/71/49/03/345714903.db2.gz ZNAMPDGLGPPEEA-YUMQZZPRSA-N 0 0 126.199 1.868 10 30 ADEERN C#C[C@@H](C)NC(=O)c1cc(N)cs1 306950616 345714929 /nfs/dbraw/zinc/71/49/29/345714929.db2.gz ZNPIXOVQVYTRHQ-ZCFIWIBFSA-N 0 0 194.259 1.082 10 30 ADEERN C[C@@H](C#N)N[C@@H]1[C@H]2CCCC[C@H]21 306957819 345718195 /nfs/dbraw/zinc/71/81/95/345718195.db2.gz UOHIIPDJGSRMDE-AXTSPUMRSA-N 0 0 164.252 1.677 10 30 ADEERN N#C[C@@]1(CCF)CCCC1=O 306962835 345721628 /nfs/dbraw/zinc/72/16/28/345721628.db2.gz CDHYYIFWHXGTHL-QMMMGPOBSA-N 0 0 155.172 1.609 10 30 ADEERN Cc1nnc(-c2cc(C#N)c[nH]2)o1 306964588 345722921 /nfs/dbraw/zinc/72/29/21/345722921.db2.gz MIXYEMQCJNYGOV-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN C#C[C@@H](O)c1csc(CC)n1 306970644 345725595 /nfs/dbraw/zinc/72/55/95/345725595.db2.gz RAJZOZUOXGQWNO-SSDOTTSWSA-N 0 0 167.233 1.372 10 30 ADEERN C#CCNc1nncc2ccoc12 306971473 345726430 /nfs/dbraw/zinc/72/64/30/345726430.db2.gz UWJUOYPMCZGCRP-UHFFFAOYSA-N 0 0 173.175 1.268 10 30 ADEERN CC#C[C@@]1(O)CSCC(C)(C)C1 307002919 345745322 /nfs/dbraw/zinc/74/53/22/345745322.db2.gz CTGZVNVEBCKKEM-JTQLQIEISA-N 0 0 184.304 1.904 10 30 ADEERN CC#C[C@]1(O)CSCC(C)(C)C1 307002920 345745338 /nfs/dbraw/zinc/74/53/38/345745338.db2.gz CTGZVNVEBCKKEM-SNVBAGLBSA-N 0 0 184.304 1.904 10 30 ADEERN COC(=O)c1c(C#N)ccc(O)c1C 307003088 345745365 /nfs/dbraw/zinc/74/53/65/345745365.db2.gz IRGVPVRHGVZMLE-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN COC(=O)c1ccc(C)c(C#N)c1C 307002875 345745375 /nfs/dbraw/zinc/74/53/75/345745375.db2.gz IMNQGHIPQJCMHD-UHFFFAOYSA-N 0 0 189.214 1.962 10 30 ADEERN C#CCN(c1cnn(C)c1)C(C)C 307002951 345745403 /nfs/dbraw/zinc/74/54/03/345745403.db2.gz CVNKKSAGKJBOAP-UHFFFAOYSA-N 0 0 177.251 1.268 10 30 ADEERN C[C@H](S)C(=O)N[C@H]1CC12CCCC2 307003818 345745891 /nfs/dbraw/zinc/74/58/91/345745891.db2.gz DBEIETWJKOIQFT-YUMQZZPRSA-N 0 0 199.319 1.754 10 30 ADEERN C[C@@H](S)C(=O)N[C@H]1CC12CCCC2 307003817 345745893 /nfs/dbraw/zinc/74/58/93/345745893.db2.gz DBEIETWJKOIQFT-SFYZADRCSA-N 0 0 199.319 1.754 10 30 ADEERN C[C@@H](S)C(=O)N[C@@H]1CC12CCCC2 307003815 345745910 /nfs/dbraw/zinc/74/59/10/345745910.db2.gz DBEIETWJKOIQFT-HTQZYQBOSA-N 0 0 199.319 1.754 10 30 ADEERN COc1ccc(C[C@@H]2CO2)s1 307006574 345748034 /nfs/dbraw/zinc/74/80/34/345748034.db2.gz KZJRFJMLAANLFY-ZCFIWIBFSA-N 0 0 170.233 1.698 10 30 ADEERN C/C=C/C(=O)c1cn(C)nc1C 307025129 345761809 /nfs/dbraw/zinc/76/18/09/345761809.db2.gz BQGKJDNONOATAH-SNAWJCMRSA-N 0 0 164.208 1.487 10 30 ADEERN N#CCNc1nccc(C#N)c1Cl 307032468 345767326 /nfs/dbraw/zinc/76/73/26/345767326.db2.gz LDHOFEMLNSMTJQ-UHFFFAOYSA-N 0 0 192.609 1.542 10 30 ADEERN CC1(C)C[C@H]1C(O)=CC=O 307043054 345774110 /nfs/dbraw/zinc/77/41/10/345774110.db2.gz CTTSERJKVJEBBJ-YUDCMIJISA-N 0 0 140.182 1.673 10 30 ADEERN N#CCc1cc(F)cc(F)c1C#N 307052473 345780713 /nfs/dbraw/zinc/78/07/13/345780713.db2.gz OPRJPJSMOWDKKR-UHFFFAOYSA-N 0 0 178.141 1.903 10 30 ADEERN O=C1C=CO[C@H](c2cncnc2)C1 307053819 345781199 /nfs/dbraw/zinc/78/11/99/345781199.db2.gz WBOJEKNAFRFSES-VIFPVBQESA-N 0 0 176.175 1.021 10 30 ADEERN CC1(Cc2nc(C#N)c(N)o2)CC1 307058021 345783627 /nfs/dbraw/zinc/78/36/27/345783627.db2.gz FJIOZACKMRUUOO-UHFFFAOYSA-N 0 0 177.207 1.471 10 30 ADEERN C[C@H]1CC[C@@H]1Nc1nccc(C#N)n1 307068206 345791283 /nfs/dbraw/zinc/79/12/83/345791283.db2.gz VXISTBGFTVKDRB-CBAPKCEASA-N 0 0 188.234 1.559 10 30 ADEERN N#Cc1cncnc1NCCCF 307070973 345792877 /nfs/dbraw/zinc/79/28/77/345792877.db2.gz FWVOZTRFJUHSBQ-UHFFFAOYSA-N 0 0 180.186 1.120 10 30 ADEERN CN(CCC#N)c1c(N)cccc1F 307079583 345797823 /nfs/dbraw/zinc/79/78/23/345797823.db2.gz RECIBXUTKCEPQQ-UHFFFAOYSA-N 0 0 193.225 1.758 10 30 ADEERN CC(=O)[C@@](C)(C#N)c1nccs1 307083934 345800578 /nfs/dbraw/zinc/80/05/78/345800578.db2.gz VNONUVCCLOLOFX-MRVPVSSYSA-N 0 0 180.232 1.513 10 30 ADEERN COC(=O)c1cc(C)c(C#N)cc1C 307112161 345816105 /nfs/dbraw/zinc/81/61/05/345816105.db2.gz OYKUDEXWLNLQPB-UHFFFAOYSA-N 0 0 189.214 1.962 10 30 ADEERN CCO[C@]1(C=O)CC[C@H](C)C1 307111261 345816192 /nfs/dbraw/zinc/81/61/92/345816192.db2.gz NIRQIHMYNJCRSP-DTWKUNHWSA-N 0 0 156.225 1.781 10 30 ADEERN C=C(CC)CNc1nc(N)ns1 307116862 345819243 /nfs/dbraw/zinc/81/92/43/345819243.db2.gz ZULGBYQAHOWSHO-UHFFFAOYSA-N 0 0 184.268 1.498 10 30 ADEERN CC#CC(=O)NCC1(C)CCC1 307128059 345825954 /nfs/dbraw/zinc/82/59/54/345825954.db2.gz JHIHLPCXRZDMKG-UHFFFAOYSA-N 0 0 165.236 1.316 10 30 ADEERN C=CCNC(=O)c1cccc(N)c1F 307104234 345811733 /nfs/dbraw/zinc/81/17/33/345811733.db2.gz AYSBUHXZWNYEHP-UHFFFAOYSA-N 0 0 194.209 1.324 10 30 ADEERN O/N=C(\Cl)c1nc2ccccc2[nH]1 3122976 204019831 /nfs/dbraw/zinc/01/98/31/204019831.db2.gz CZUIOSVDBMUEKG-GHXNOFRVSA-N 0 0 195.609 1.938 10 30 ADEERN N#CCCO/N=C/c1ccco1 3128886 204019842 /nfs/dbraw/zinc/01/98/42/204019842.db2.gz OSUKIFNOPAZHCB-JXMROGBWSA-N 0 0 164.164 1.544 10 30 ADEERN CCC/C=N/OC 5819424 204020033 /nfs/dbraw/zinc/02/00/33/204020033.db2.gz BMDFNHAUSSAITP-AATRIKPKSA-N 0 0 101.149 1.419 10 30 ADEERN C[C@H](NC1=CC(=O)CC1)C(C)(F)F 307161121 345853456 /nfs/dbraw/zinc/85/34/56/345853456.db2.gz WQVPMULKIUHRRK-LURJTMIESA-N 0 0 189.205 1.867 10 30 ADEERN N#CCCCn1ccsc1=N 307177817 345867958 /nfs/dbraw/zinc/86/79/58/345867958.db2.gz XIJQYKGCOLEBGL-UHFFFAOYSA-N 0 0 167.237 1.333 10 30 ADEERN Cc1cc(C#N)c([N+](=O)[O-])cc1F 307177955 345867959 /nfs/dbraw/zinc/86/79/59/345867959.db2.gz XZCIRRSCAWVTPX-UHFFFAOYSA-N 0 0 180.138 1.914 10 30 ADEERN C=C(C)C(=O)c1cncnc1C 307178132 345867980 /nfs/dbraw/zinc/86/79/80/345867980.db2.gz IXQMFJRBJZRGSR-UHFFFAOYSA-N 0 0 162.192 1.544 10 30 ADEERN C=CCSc1nc(C)ncc1C#N 307177658 345868007 /nfs/dbraw/zinc/86/80/07/345868007.db2.gz IPWGEBXEUDGRSY-UHFFFAOYSA-N 0 0 191.259 1.935 10 30 ADEERN N#Cc1nc([N+](=O)[O-])ccc1F 307180963 345870629 /nfs/dbraw/zinc/87/06/29/345870629.db2.gz PXIOQCBOEYDXEL-UHFFFAOYSA-N 0 0 167.099 1.001 10 30 ADEERN C#C[C@@H]([NH2+]C)c1cnc(C)cc1C 307184298 345873037 /nfs/dbraw/zinc/87/30/37/345873037.db2.gz QLAVFDKAQHQQGR-LLVKDONJSA-N 0 0 174.247 1.592 10 30 ADEERN N#Cc1cc(F)cc(OCC=O)c1 307186704 345874209 /nfs/dbraw/zinc/87/42/09/345874209.db2.gz UZEHOZLMPLOYMF-UHFFFAOYSA-N 0 0 179.150 1.275 10 30 ADEERN CC[C@@H]1NC[C@@H](C#N)O[C@@H]1CC 307224168 345902535 /nfs/dbraw/zinc/90/25/35/345902535.db2.gz APGUCSKOMPUZMV-HRDYMLBCSA-N 0 0 168.240 1.056 10 30 ADEERN COC(=O)c1cc(F)cc(C)c1C#N 307230237 345907210 /nfs/dbraw/zinc/90/72/10/345907210.db2.gz BCURYYBOSYIGKN-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN Cc1ccc(NCCCO)nc1C#N 307237848 345913546 /nfs/dbraw/zinc/91/35/46/345913546.db2.gz ONODUGDVJGGYDA-UHFFFAOYSA-N 0 0 191.234 1.056 10 30 ADEERN C[C@H]1CCC[C@@]1(C#N)CCO 307237639 345913554 /nfs/dbraw/zinc/91/35/54/345913554.db2.gz GVSIOJOGFTZAMB-IUCAKERBSA-N 0 0 153.225 1.699 10 30 ADEERN CC[C@H]([NH3+])C#Cc1csc(C)n1 307238054 345914030 /nfs/dbraw/zinc/91/40/30/345914030.db2.gz HADICZVMOCKYGC-QMMMGPOBSA-N 0 0 180.276 1.540 10 30 ADEERN Cc1nc(C[C@@H](C)C=O)cs1 307217798 345898320 /nfs/dbraw/zinc/89/83/20/345898320.db2.gz CLBRLUSWZMJSFP-ZCFIWIBFSA-N 0 0 169.249 1.829 10 30 ADEERN Cn1cnnc1C(=O)C1=CCCC1 307242874 345917129 /nfs/dbraw/zinc/91/71/29/345917129.db2.gz JSGCMMNRIVTVPS-UHFFFAOYSA-N 0 0 177.207 1.108 10 30 ADEERN C#CC[C@]1(O)CC[C@H]2C[C@H]21 307243412 345917742 /nfs/dbraw/zinc/91/77/42/345917742.db2.gz JDIIWJWVYRHSET-YIZRAAEISA-N 0 0 136.194 1.171 10 30 ADEERN CCO[C@H](C=O)C1CC1 307244591 345918313 /nfs/dbraw/zinc/91/83/13/345918313.db2.gz VALSVGVMNBYXFO-SSDOTTSWSA-N 0 0 128.171 1.000 10 30 ADEERN C#Cc1cccc(N[C@@H](C)CO)c1 307247697 345920414 /nfs/dbraw/zinc/92/04/14/345920414.db2.gz HVLFXIFPMUYNON-VIFPVBQESA-N 0 0 175.231 1.461 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)[C@@](C)(O)C=O 307255263 345926754 /nfs/dbraw/zinc/92/67/54/345926754.db2.gz ZHWYAGTXNRCUJY-UTLUCORTSA-N 0 0 181.235 1.266 10 30 ADEERN CC(C)N[C@]1(C#N)CC[N@H+](C)C[C@@H]1C 307255532 345927472 /nfs/dbraw/zinc/92/74/72/345927472.db2.gz ZNZDZMBVQFWGPH-QWRGUYRKSA-N 0 0 195.310 1.218 10 30 ADEERN C[C@H](Nc1ccc(C#N)nn1)C(F)F 307265994 345935087 /nfs/dbraw/zinc/93/50/87/345935087.db2.gz KOHVCZIJILPOKM-YFKPBYRVSA-N 0 0 198.176 1.414 10 30 ADEERN N#Cc1ccc(F)c(F)c1[N+](=O)[O-] 307270380 345937789 /nfs/dbraw/zinc/93/77/89/345937789.db2.gz PTHDYYAOKWVXFN-UHFFFAOYSA-N 0 0 184.101 1.745 10 30 ADEERN C=C(C)[C@@H](O)C1(O)CCC(C)CC1 307271250 345938343 /nfs/dbraw/zinc/93/83/43/345938343.db2.gz IDZWSALHPWHANM-HSOILSAZSA-N 0 0 184.279 1.865 10 30 ADEERN C[C@H](S)C(=O)N[C@]1(C)CC=CCC1 307272751 345939038 /nfs/dbraw/zinc/93/90/38/345939038.db2.gz OAGZHTPLLCFANM-WCBMZHEXSA-N 0 0 199.319 1.920 10 30 ADEERN C[C@@H](S)C(=O)N[C@]1(C)CC=CCC1 307272749 345939057 /nfs/dbraw/zinc/93/90/57/345939057.db2.gz OAGZHTPLLCFANM-PSASIEDQSA-N 0 0 199.319 1.920 10 30 ADEERN C=C(Br)COCCOC 307272197 345939072 /nfs/dbraw/zinc/93/90/72/345939072.db2.gz DEIUVRNOSUADFG-UHFFFAOYSA-N 0 0 195.056 1.558 10 30 ADEERN COC(=O)c1cc(F)c(C#N)cc1O 307272352 345939125 /nfs/dbraw/zinc/93/91/25/345939125.db2.gz UADIIYFVQZKGOA-UHFFFAOYSA-N 0 0 195.149 1.190 10 30 ADEERN C[C@@H](S)C(=O)N[C@@]1(C)CC=CCC1 307272750 345939127 /nfs/dbraw/zinc/93/91/27/345939127.db2.gz OAGZHTPLLCFANM-SCZZXKLOSA-N 0 0 199.319 1.920 10 30 ADEERN COC(=O)c1ccc(F)c(C#N)c1C 307273391 345939800 /nfs/dbraw/zinc/93/98/00/345939800.db2.gz INJKRUDNSBIEPA-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN C[C@H](S)C(=O)N[C@@]1(C)CC=CCC1 307272752 345939807 /nfs/dbraw/zinc/93/98/07/345939807.db2.gz OAGZHTPLLCFANM-WPRPVWTQSA-N 0 0 199.319 1.920 10 30 ADEERN N/N=C/c1ccc(Cl)nc1 307256451 345927765 /nfs/dbraw/zinc/92/77/65/345927765.db2.gz AOVXDHXSSJTEST-ONNFQVAWSA-N 0 0 155.588 1.028 10 30 ADEERN N#Cc1ncccc1CN1CCCO1 307284437 345947246 /nfs/dbraw/zinc/94/72/46/345947246.db2.gz NEJQYSJRPNZLRT-UHFFFAOYSA-N 0 0 189.218 1.091 10 30 ADEERN N#CC(C#N)c1ncccc1F 307284373 345947249 /nfs/dbraw/zinc/94/72/49/345947249.db2.gz KYXSZICGLGXOMU-UHFFFAOYSA-N 0 0 161.139 1.351 10 30 ADEERN C/C=C/C[C@@]1(C#N)CCOC1 307296760 345953513 /nfs/dbraw/zinc/95/35/13/345953513.db2.gz OWXYKPMHXGCPMW-HPOULIHZSA-N 0 0 151.209 1.883 10 30 ADEERN COc1nc(C2=CC(=O)CC2)cs1 307297822 345954153 /nfs/dbraw/zinc/95/41/53/345954153.db2.gz SRKFVZYWMZRBDL-UHFFFAOYSA-N 0 0 195.243 1.898 10 30 ADEERN COC(=O)c1ccc(C#N)c(F)c1O 307274341 345940473 /nfs/dbraw/zinc/94/04/73/345940473.db2.gz MVLGYDKNMGOEAQ-UHFFFAOYSA-N 0 0 195.149 1.190 10 30 ADEERN C[C@H](C#N)CNc1ccncc1C#N 307301954 345956613 /nfs/dbraw/zinc/95/66/13/345956613.db2.gz YHJUAAFZCZEBFJ-MRVPVSSYSA-N 0 0 186.218 1.525 10 30 ADEERN CC/C=C/C(=O)c1cn(C)cn1 307301523 345956668 /nfs/dbraw/zinc/95/66/68/345956668.db2.gz KVLTYEFJJFMCFA-SNAWJCMRSA-N 0 0 164.208 1.569 10 30 ADEERN O=C(C1=CCCC1)[C@@H]1[C@H]2COC[C@H]21 307305210 345958863 /nfs/dbraw/zinc/95/88/63/345958863.db2.gz CRZRTZJXLSRZIP-MYJAWHEDSA-N 0 0 178.231 1.558 10 30 ADEERN C#CCN[C@]1(C#N)C[C@@H](C)[C@@H]1C 307304882 345958877 /nfs/dbraw/zinc/95/88/77/345958877.db2.gz HJAKYWGSRQIUDL-UTLUCORTSA-N 0 0 162.236 1.147 10 30 ADEERN C#CCN[C@]1(C#N)C[C@@H](C)[C@H]1C 307304879 345958886 /nfs/dbraw/zinc/95/88/86/345958886.db2.gz HJAKYWGSRQIUDL-BBBLOLIVSA-N 0 0 162.236 1.147 10 30 ADEERN N#Cc1cc(F)c([O-])c([C@@H]2CC[NH2+]2)c1 307305017 345958887 /nfs/dbraw/zinc/95/88/87/345958887.db2.gz RDGFNCRXIIHQPZ-VIFPVBQESA-N 0 0 192.193 1.437 10 30 ADEERN C#CCN[C@]1(C#N)C[C@H](C)[C@H]1C 307304878 345958936 /nfs/dbraw/zinc/95/89/36/345958936.db2.gz HJAKYWGSRQIUDL-AEJSXWLSSA-N 0 0 162.236 1.147 10 30 ADEERN CC[C@@H](C)NC(=O)C#CC1CCC1 307305302 345958954 /nfs/dbraw/zinc/95/89/54/345958954.db2.gz XBXDYTZYSGIDBD-SECBINFHSA-N 0 0 179.263 1.705 10 30 ADEERN CO[C@@]1(C=O)CC(C)(C)OC1(C)C 307310172 345962313 /nfs/dbraw/zinc/96/23/13/345962313.db2.gz IMLXABSEGFDJCI-SNVBAGLBSA-N 0 0 186.251 1.548 10 30 ADEERN COC1(C(=O)C2=COCC2)CCC1 307310397 345962318 /nfs/dbraw/zinc/96/23/18/345962318.db2.gz QEVIWFKEROTKOG-UHFFFAOYSA-N 0 0 182.219 1.429 10 30 ADEERN CC1(C)OCC[C@]12CC[C@@H](C=O)O2 307310831 345963095 /nfs/dbraw/zinc/96/30/95/345963095.db2.gz YWDFULZWSGCWMI-WCBMZHEXSA-N 0 0 184.235 1.302 10 30 ADEERN COc1cc(CC#N)cnc1F 307313189 345964358 /nfs/dbraw/zinc/96/43/58/345964358.db2.gz SXXXDWXXVGYYPE-UHFFFAOYSA-N 0 0 166.155 1.295 10 30 ADEERN C=C[C@@H](NC)c1coc(C)n1 307309737 345962365 /nfs/dbraw/zinc/96/23/65/345962365.db2.gz XTIAFEYPEIKWDV-SSDOTTSWSA-N 0 0 152.197 1.430 10 30 ADEERN C=C[C@H](NC)c1coc(C)n1 307309745 345962415 /nfs/dbraw/zinc/96/24/15/345962415.db2.gz XTIAFEYPEIKWDV-ZETCQYMHSA-N 0 0 152.197 1.430 10 30 ADEERN CC1(C)OCC[C@]12CC[C@H](C=O)O2 307310828 345963008 /nfs/dbraw/zinc/96/30/08/345963008.db2.gz YWDFULZWSGCWMI-PSASIEDQSA-N 0 0 184.235 1.302 10 30 ADEERN Cn1ccnc1C1=CCCCC1=O 307310614 345963010 /nfs/dbraw/zinc/96/30/10/345963010.db2.gz YRKXJPNSNDJBFD-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN CC#CCSCc1nc(C)no1 307311384 345963034 /nfs/dbraw/zinc/96/30/34/345963034.db2.gz GCPDKAQXOIZMMO-UHFFFAOYSA-N 0 0 182.248 1.635 10 30 ADEERN CC1(C)OCC[C@@]12CC[C@H](C=O)O2 307310830 345963048 /nfs/dbraw/zinc/96/30/48/345963048.db2.gz YWDFULZWSGCWMI-SCZZXKLOSA-N 0 0 184.235 1.302 10 30 ADEERN C#CC(=O)N[C@@H]1Cc2ccccc21 307318654 345967956 /nfs/dbraw/zinc/96/79/56/345967956.db2.gz MMUYAGDACAKFHP-SNVBAGLBSA-N 0 0 171.199 1.033 10 30 ADEERN CN[C@H](C#N)c1sc(C)nc1C 307328247 345974320 /nfs/dbraw/zinc/97/43/20/345974320.db2.gz KAGGJTIKRAVGIE-SSDOTTSWSA-N 0 0 181.264 1.544 10 30 ADEERN Cn1cc(CC2(C=O)CCCC2)nn1 307324701 345971653 /nfs/dbraw/zinc/97/16/53/345971653.db2.gz FDIIASYTTWCAFT-UHFFFAOYSA-N 0 0 193.250 1.117 10 30 ADEERN C[C@@H]1CSC[C@]1(C#N)NCC1CC1 307362019 345994998 /nfs/dbraw/zinc/99/49/98/345994998.db2.gz IEAWOSFYECOGDO-SCZZXKLOSA-N 0 0 196.319 1.631 10 30 ADEERN C#C[C@@H](C)Nc1cnc(Cl)cn1 307379283 346005327 /nfs/dbraw/zinc/00/53/27/346005327.db2.gz XGXFQPNWJBDGHY-ZCFIWIBFSA-N 0 0 181.626 1.564 10 30 ADEERN C#CCCN[C@H]1CCCC1(F)F 307349564 345987308 /nfs/dbraw/zinc/98/73/08/345987308.db2.gz SEDSZKCXLXSUJM-QMMMGPOBSA-N 0 0 173.206 1.787 10 30 ADEERN C/C=C/C(=O)c1ccsn1 307351835 345988817 /nfs/dbraw/zinc/98/88/17/345988817.db2.gz ZWORZBHINGCDIP-NSCUHMNNSA-N 0 0 153.206 1.902 10 30 ADEERN Cn1nccc1C1=CCCC1=O 307352267 345988844 /nfs/dbraw/zinc/98/88/44/345988844.db2.gz VBWXUPXLHQWTJB-UHFFFAOYSA-N 0 0 162.192 1.166 10 30 ADEERN C=C[C@@H](O)[C@H]1Cc2ccccc2N1 307384215 346008147 /nfs/dbraw/zinc/00/81/47/346008147.db2.gz IKSUIGVDYCXLPD-GHMZBOCLSA-N 0 0 175.231 1.570 10 30 ADEERN C[C@H]1[C@H](C)C[C@H]1NC(=O)[C@H](C)C#N 307389996 346011698 /nfs/dbraw/zinc/01/16/98/346011698.db2.gz RNDFBTDNFAAQDW-LURQLKTLSA-N 0 0 180.251 1.307 10 30 ADEERN C[C@H]1C[C@@H](NC(=O)[C@H](C)C#N)[C@@H]1C 307389995 346011737 /nfs/dbraw/zinc/01/17/37/346011737.db2.gz RNDFBTDNFAAQDW-JQCXWYLXSA-N 0 0 180.251 1.307 10 30 ADEERN C[C@H](C#N)C(=O)N[C@@H]1C[C@@H](C)[C@H]1C 307389994 346011750 /nfs/dbraw/zinc/01/17/50/346011750.db2.gz RNDFBTDNFAAQDW-FNCVBFRFSA-N 0 0 180.251 1.307 10 30 ADEERN N#C[C@]1(C[C@@H]2CCOC2)CCCOC1 307409166 346025547 /nfs/dbraw/zinc/02/55/47/346025547.db2.gz NAYJFPAZSCGSGE-WDEREUQCSA-N 0 0 195.262 1.733 10 30 ADEERN C#Cc1nc[nH]c(=S)c1C 307409754 346026280 /nfs/dbraw/zinc/02/62/80/346026280.db2.gz NKQJYMOMNLJCMB-UHFFFAOYSA-N 0 0 150.206 1.429 10 30 ADEERN Cn1ccnc1[C@]1(C#N)CCCS1 307414646 346028686 /nfs/dbraw/zinc/02/86/86/346028686.db2.gz LZQANXZAQKCYKD-SECBINFHSA-N 0 0 193.275 1.666 10 30 ADEERN C#C[C@@H](NC(=O)[C@H]1C[C@@H]1C)C(C)C 307428292 346035226 /nfs/dbraw/zinc/03/52/26/346035226.db2.gz TXIRVKDGXVRJJK-LPEHRKFASA-N 0 0 179.263 1.416 10 30 ADEERN C#CC(=O)c1cc(C)cc(N)c1 307448430 346046600 /nfs/dbraw/zinc/04/66/00/346046600.db2.gz YYEWJOYOWHITOZ-UHFFFAOYSA-N 0 0 159.188 1.393 10 30 ADEERN C#CC[C@]1(O)C[C@H](C)[C@@H]1C 307438871 346040651 /nfs/dbraw/zinc/04/06/51/346040651.db2.gz MVHWXGOVGFHPBX-CIUDSAMLSA-N 0 0 138.210 1.417 10 30 ADEERN COc1cc(O)ccc1/C=N\O 307483599 346067976 /nfs/dbraw/zinc/06/79/76/346067976.db2.gz HNVDIFYIGHWXAM-UITAMQMPSA-N 0 0 167.164 1.209 10 30 ADEERN C#CC(=O)N[C@H](C)c1ncc(C)s1 307487140 346069645 /nfs/dbraw/zinc/06/96/45/346069645.db2.gz CHSKWSPZRSOMLR-SSDOTTSWSA-N 0 0 194.259 1.262 10 30 ADEERN C[C@@H](CO)C[C@@]1(C#N)CCCCN1 307490355 346071208 /nfs/dbraw/zinc/07/12/08/346071208.db2.gz FOWSMVUATHRALD-NXEZZACHSA-N 0 0 182.267 1.041 10 30 ADEERN CN[C@H](C#N)c1cccc(O)c1Cl 307491117 346071826 /nfs/dbraw/zinc/07/18/26/346071826.db2.gz HGHJYNKEWLKQSF-SSDOTTSWSA-N 0 0 196.637 1.830 10 30 ADEERN C=C[C@@H](O)C1(OC)CCC1 307496999 346075276 /nfs/dbraw/zinc/07/52/76/346075276.db2.gz CPLSBRYCPRJHND-SSDOTTSWSA-N 0 0 142.198 1.102 10 30 ADEERN N#CCNC[C@@H]1CCCCC1(F)F 307500882 346077551 /nfs/dbraw/zinc/07/75/51/346077551.db2.gz HYCQQLMYSRHSFB-QMMMGPOBSA-N 0 0 188.221 1.925 10 30 ADEERN C[C@@]1(c2cnccn2)CC[C@@H](C=O)O1 307505431 346079468 /nfs/dbraw/zinc/07/94/68/346079468.db2.gz ZRPNWSPBQRDKOB-WPRPVWTQSA-N 0 0 192.218 1.070 10 30 ADEERN CC(C)(C=O)[N@@H+]1CC2CCC1CC2 307506378 346079992 /nfs/dbraw/zinc/07/99/92/346079992.db2.gz LSICUFTXFFDUHP-UHFFFAOYSA-N 0 0 181.279 1.838 10 30 ADEERN Cn1nccc1C1=CCCCC1=O 307489779 346071195 /nfs/dbraw/zinc/07/11/95/346071195.db2.gz GIEDRURNGCDWHI-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN C#CCON[C@@H]1[C@@H](C)CCC[C@H]1C 307514096 346084563 /nfs/dbraw/zinc/08/45/63/346084563.db2.gz GEQXSFMHDQFCLF-URLYPYJESA-N 0 0 181.279 1.966 10 30 ADEERN N#CCN[C@@H]1Cc2ccccc21 307516310 346086092 /nfs/dbraw/zinc/08/60/92/346086092.db2.gz GFHFJZPIVNDDQJ-SNVBAGLBSA-N 0 0 158.204 1.397 10 30 ADEERN N/N=C/c1cc2ccc(F)cc2[nH]1 307516773 346086842 /nfs/dbraw/zinc/08/68/42/346086842.db2.gz WLLDZMSPPWRYHK-LFYBBSHMSA-N 0 0 177.182 1.600 10 30 ADEERN COc1cc(C#N)c(C)c(C=O)c1 307525045 346091612 /nfs/dbraw/zinc/09/16/12/346091612.db2.gz FLTFYFBPUYNSGK-UHFFFAOYSA-N 0 0 175.187 1.688 10 30 ADEERN N#C[C@@]1(Cc2cccnc2)CCOC1 307525360 346091618 /nfs/dbraw/zinc/09/16/18/346091618.db2.gz CATWZCFLIYXWSJ-NSHDSACASA-N 0 0 188.230 1.554 10 30 ADEERN CC[C@](C)(OC)[C@@H]1CO1 307528113 346093041 /nfs/dbraw/zinc/09/30/41/346093041.db2.gz JZHLFKDIKVVSOE-BQBZGAKWSA-N 0 0 130.187 1.200 10 30 ADEERN C#CCOc1ccc2c[nH]nc2c1 307532225 346095247 /nfs/dbraw/zinc/09/52/47/346095247.db2.gz YVFQISPHJAAZIA-UHFFFAOYSA-N 0 0 172.187 1.575 10 30 ADEERN Cc1ccc([C@H]2CC[C@@H](C=O)O2)nc1 307534172 346097001 /nfs/dbraw/zinc/09/70/01/346097001.db2.gz PFOJRFHEMGKJFJ-GXSJLCMTSA-N 0 0 191.230 1.809 10 30 ADEERN C[C@@H]1C[C@]2(CCO1)CC[C@@H](C=O)O2 307537679 346099028 /nfs/dbraw/zinc/09/90/28/346099028.db2.gz QYSLOFNAJVVIAF-KXUCPTDWSA-N 0 0 184.235 1.302 10 30 ADEERN C[C@@]1(C=O)CC[C@@H](c2nccs2)O1 307519270 346088188 /nfs/dbraw/zinc/08/81/88/346088188.db2.gz MVWIKOXTBLGJFY-CBAPKCEASA-N 0 0 197.259 1.952 10 30 ADEERN C=C[C@@H](C)NC(=O)Nc1cocn1 307519601 346088395 /nfs/dbraw/zinc/08/83/95/346088395.db2.gz NSENGAGVJGDLFC-ZCFIWIBFSA-N 0 0 181.195 1.371 10 30 ADEERN C=CC[C@]1(CO)CCCOC1 307541666 346101229 /nfs/dbraw/zinc/10/12/29/346101229.db2.gz OKWAOTYSIQWAPF-SECBINFHSA-N 0 0 156.225 1.352 10 30 ADEERN C(=Nn1cccc1)c1c[nH]cn1 307541376 346101236 /nfs/dbraw/zinc/10/12/36/346101236.db2.gz OAXDNXDKOXIVBG-IZZDOVSWSA-N 0 0 160.180 1.093 10 30 ADEERN CC(=O)/C=C1\CC[C@H]1C 307553839 346109042 /nfs/dbraw/zinc/10/90/42/346109042.db2.gz GBWBPAVVYGNQKT-URNIURQGSA-N 0 0 124.183 1.932 10 30 ADEERN CCOC(=O)c1cc(C#N)cnc1F 307557964 346111579 /nfs/dbraw/zinc/11/15/79/346111579.db2.gz LUMLJTNFOPWCLB-UHFFFAOYSA-N 0 0 194.165 1.269 10 30 ADEERN C#CC[C@@H](O)C(C)(F)F 307557535 346111718 /nfs/dbraw/zinc/11/17/18/346111718.db2.gz VGJMSNCKQDVPPY-RXMQYKEDSA-N 0 0 134.125 1.026 10 30 ADEERN CC(C)N[C@]1(C#N)CCOC1(C)C 307571466 346120203 /nfs/dbraw/zinc/12/02/03/346120203.db2.gz DBFDXGOLJQKMFJ-JTQLQIEISA-N 0 0 182.267 1.446 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 307574912 346123269 /nfs/dbraw/zinc/12/32/69/346123269.db2.gz ITSVCQWDUNRIDV-MAUMQABQSA-N 0 0 178.235 1.061 10 30 ADEERN CO[C@](C)(C=O)[C@@H]1CC1(C)C 307575709 346123918 /nfs/dbraw/zinc/12/39/18/346123918.db2.gz KUONQZKFGSZLBU-VXNVDRBHSA-N 0 0 156.225 1.637 10 30 ADEERN CC1(C)C[C@@](C#N)(NC2CC2)CO1 307579486 346125959 /nfs/dbraw/zinc/12/59/59/346125959.db2.gz VESSLGCMERMKHY-JTQLQIEISA-N 0 0 180.251 1.200 10 30 ADEERN C=CCN[C@H]1CCCC1(F)F 307580963 346126683 /nfs/dbraw/zinc/12/66/83/346126683.db2.gz ZKXJAAWCYVQAFN-ZETCQYMHSA-N 0 0 161.195 1.950 10 30 ADEERN C=C(C)C[C@@H]1COC(C)(C)C1=O 307580577 346126695 /nfs/dbraw/zinc/12/66/95/346126695.db2.gz XZWSWDCHTYZOTR-MRVPVSSYSA-N 0 0 168.236 1.947 10 30 ADEERN C=C(C)C[C@H]1COC(C)(C)C1=O 307580578 346126751 /nfs/dbraw/zinc/12/67/51/346126751.db2.gz XZWSWDCHTYZOTR-QMMMGPOBSA-N 0 0 168.236 1.947 10 30 ADEERN C[C@]1([C@H](O)CC#N)CCCS1 307582199 346127251 /nfs/dbraw/zinc/12/72/51/346127251.db2.gz UIAFZJIRDMICJX-HTQZYQBOSA-N 0 0 171.265 1.547 10 30 ADEERN CC#CCCn1c(C)c(C)[nH]c1=O 307582216 346127276 /nfs/dbraw/zinc/12/72/76/346127276.db2.gz UJJXTQBYFIKWMU-UHFFFAOYSA-N 0 0 178.235 1.207 10 30 ADEERN C[C@]1([C@@H](O)CC#N)CCCS1 307582200 346127297 /nfs/dbraw/zinc/12/72/97/346127297.db2.gz UIAFZJIRDMICJX-JGVFFNPUSA-N 0 0 171.265 1.547 10 30 ADEERN C[C@@]1([C@@H](O)CC#N)CCCS1 307582202 346127298 /nfs/dbraw/zinc/12/72/98/346127298.db2.gz UIAFZJIRDMICJX-YUMQZZPRSA-N 0 0 171.265 1.547 10 30 ADEERN C[C@H](NCC#N)C(F)(F)F 307594081 346135251 /nfs/dbraw/zinc/13/52/51/346135251.db2.gz JTRVTICWKMZZBG-BYPYZUCNSA-N 0 0 152.119 1.050 10 30 ADEERN C#CCN(C)c1ccc(N)cc1C 307594111 346135289 /nfs/dbraw/zinc/13/52/89/346135289.db2.gz IEFINODIRYEZNJ-UHFFFAOYSA-N 0 0 174.247 1.647 10 30 ADEERN CO/N=C/c1ccc(F)cc1O 307604391 346141739 /nfs/dbraw/zinc/14/17/39/346141739.db2.gz VZOJUSGIDSLFMI-BJMVGYQFSA-N 0 0 169.155 1.512 10 30 ADEERN CC(=O)c1ccc(CC#N)cc1 5438795 207350826 /nfs/dbraw/zinc/35/08/26/207350826.db2.gz OGRJRTLLXHAMOD-UHFFFAOYSA-N 0 0 159.188 1.955 10 30 ADEERN C=CC[C@@]1(C)[C@@H](O)CC[C@H]1O 307625376 346154855 /nfs/dbraw/zinc/15/48/55/346154855.db2.gz SROMGZRFQWPRAG-AYMMMOKOSA-N 0 0 156.225 1.084 10 30 ADEERN c1ccc(CCOC[C@@H]2CO2)nc1 26515996 207351833 /nfs/dbraw/zinc/35/18/33/207351833.db2.gz QDNUBDLXQDVRBR-SNVBAGLBSA-N 0 0 179.219 1.040 10 30 ADEERN c1ccc(CCOC[C@@H]2CO2)cc1 26515990 207351857 /nfs/dbraw/zinc/35/18/57/207351857.db2.gz LMTJPHNFBSNLHM-LLVKDONJSA-N 0 0 178.231 1.645 10 30 ADEERN CCCN[C@@H](C#N)CCC 26515366 207351865 /nfs/dbraw/zinc/35/18/65/207351865.db2.gz BLMBXQMZAACGAW-MRVPVSSYSA-N 0 0 140.230 1.678 10 30 ADEERN CCCN[C@@H](C#N)CC 26515283 207351936 /nfs/dbraw/zinc/35/19/36/207351936.db2.gz ZBHDPWYDXUHXAV-SSDOTTSWSA-N 0 0 126.203 1.288 10 30 ADEERN c1ccc(CCOC[C@H]2CO2)nc1 26515998 207351994 /nfs/dbraw/zinc/35/19/94/207351994.db2.gz QDNUBDLXQDVRBR-JTQLQIEISA-N 0 0 179.219 1.040 10 30 ADEERN c1ccc(CCOC[C@H]2CO2)cc1 26515992 207352028 /nfs/dbraw/zinc/35/20/28/207352028.db2.gz LMTJPHNFBSNLHM-NSHDSACASA-N 0 0 178.231 1.645 10 30 ADEERN N#Cc1nccc(Nn2cccc2)n1 307625483 346154886 /nfs/dbraw/zinc/15/48/86/346154886.db2.gz GLRSTANDBZAOHD-UHFFFAOYSA-N 0 0 185.190 1.025 10 30 ADEERN N#CC=C(NC#N)N1CCCCC1 100049083 207354800 /nfs/dbraw/zinc/35/48/00/207354800.db2.gz CXAPGRNCBJXCEF-FMIVXFBMSA-N 0 0 176.223 1.266 10 30 ADEERN CC#CCN(C)C(=O)N[C@H]1CC[C@H]1C 335146708 207357096 /nfs/dbraw/zinc/35/70/96/207357096.db2.gz MDANHNFRSMWCTM-ZJUUUORDSA-N 0 0 194.278 1.450 10 30 ADEERN CC#CCN(C)C(=O)N[C@@H]1CC[C@@H]1C 335146702 207357150 /nfs/dbraw/zinc/35/71/50/207357150.db2.gz MDANHNFRSMWCTM-VHSXEESVSA-N 0 0 194.278 1.450 10 30 ADEERN CC#CCN(C)C(=O)N[C@H]1CC[C@@H]1C 335146698 207357168 /nfs/dbraw/zinc/35/71/68/207357168.db2.gz MDANHNFRSMWCTM-UWVGGRQHSA-N 0 0 194.278 1.450 10 30 ADEERN CC#CCN(C)C(=O)N[C@@H]1CC[C@H]1C 335146694 207357174 /nfs/dbraw/zinc/35/71/74/207357174.db2.gz MDANHNFRSMWCTM-NXEZZACHSA-N 0 0 194.278 1.450 10 30 ADEERN C[C@@H]1C[C@]2(CO2)[C@@H]1C 307635447 346160325 /nfs/dbraw/zinc/16/03/25/346160325.db2.gz VHKASSPYCIFSDZ-QYNIQEEDSA-N 0 0 112.172 1.431 10 30 ADEERN N#Cc1nccc(Br)c1N 307641561 346163271 /nfs/dbraw/zinc/16/32/71/346163271.db2.gz JHKSKUSLOJDWKN-UHFFFAOYSA-N 0 0 198.023 1.298 10 30 ADEERN C[C@@H](C#N)N[C@H]1C[C@@H]2C[C@@H]2C1 307647219 346165877 /nfs/dbraw/zinc/16/58/77/346165877.db2.gz NMPUZJAIIKGAHG-MAUMQABQSA-N 0 0 150.225 1.287 10 30 ADEERN CC#CCNc1ncc(C)c(C)n1 307658328 346169102 /nfs/dbraw/zinc/16/91/02/346169102.db2.gz DEOCRYFJHMCFFV-UHFFFAOYSA-N 0 0 175.235 1.529 10 30 ADEERN CC#CC(=O)N[C@H](C)c1ccco1 307658909 346169481 /nfs/dbraw/zinc/16/94/81/346169481.db2.gz DOMUHJSQBMMSQZ-MRVPVSSYSA-N 0 0 177.203 1.480 10 30 ADEERN COC[C@H](O)C1(C#N)CCCCC1 307659211 346169780 /nfs/dbraw/zinc/16/97/80/346169780.db2.gz BTNXTSNGEJZYIR-VIFPVBQESA-N 0 0 183.251 1.468 10 30 ADEERN Cc1cc(NC2CC2)cc(C#N)n1 307660833 346170247 /nfs/dbraw/zinc/17/02/47/346170247.db2.gz CPKGPKDGFGAHGP-UHFFFAOYSA-N 0 0 173.219 1.836 10 30 ADEERN C[C@@H](O)C[C@@]1(C#N)CCCCC1=O 307661171 346170302 /nfs/dbraw/zinc/17/03/02/346170302.db2.gz GGHVJKOKXIMUOO-PSASIEDQSA-N 0 0 181.235 1.410 10 30 ADEERN C[C@H](C#N)n1ccc(Cl)n1 307672469 346175492 /nfs/dbraw/zinc/17/54/92/346175492.db2.gz YPBDHOUSZLAQKA-RXMQYKEDSA-N 0 0 155.588 1.621 10 30 ADEERN C=C(C)CN1CCCc2[nH]nnc21 307673997 346176001 /nfs/dbraw/zinc/17/60/01/346176001.db2.gz BZIQMOFHSRKOSR-UHFFFAOYSA-N 0 0 178.239 1.133 10 30 ADEERN C#CCN(C)c1c(C)noc1C 307675473 346176959 /nfs/dbraw/zinc/17/69/59/346176959.db2.gz DNVOFIZTMFEBNX-UHFFFAOYSA-N 0 0 164.208 1.361 10 30 ADEERN CC(C)(C)OCn1ccnc1C#N 307675587 346176964 /nfs/dbraw/zinc/17/69/64/346176964.db2.gz DOTNLNUNTAJUSL-UHFFFAOYSA-N 0 0 179.223 1.527 10 30 ADEERN Cc1cnc(C)c(C(C#N)C#N)n1 307675962 346176989 /nfs/dbraw/zinc/17/69/89/346176989.db2.gz DYVMEANLLNNBGP-UHFFFAOYSA-N 0 0 172.191 1.224 10 30 ADEERN CC[C@@H](S)C(=O)Nc1cnn(C)c1 307681584 346180345 /nfs/dbraw/zinc/18/03/45/346180345.db2.gz QBDOXAWBHFDHRZ-SSDOTTSWSA-N 0 0 199.279 1.067 10 30 ADEERN COC(=O)c1c(C#N)ccc(C)c1F 307652925 346167275 /nfs/dbraw/zinc/16/72/75/346167275.db2.gz OQICWFMGRGHLNJ-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN CNC(=S)N/N=C1/C[C@H]2C=CC[C@H]12 307691460 346186620 /nfs/dbraw/zinc/18/66/20/346186620.db2.gz QAIQEFFJFAURBA-PMSDMECNSA-N 0 0 195.291 1.032 10 30 ADEERN C#C[C@@H](NC1COC1)c1ccccc1 307693404 346187630 /nfs/dbraw/zinc/18/76/30/346187630.db2.gz WUHMCKSWJFKGPM-GFCCVEGCSA-N 0 0 187.242 1.349 10 30 ADEERN C[C@H](C#N)C(=O)NC(C)(C)C(F)F 307700207 346191919 /nfs/dbraw/zinc/19/19/19/346191919.db2.gz PZUACQXGUVJPKL-RXMQYKEDSA-N 0 0 190.193 1.306 10 30 ADEERN C#C[C@H](C)NC(=O)Nc1cccs1 307683657 346181578 /nfs/dbraw/zinc/18/15/78/346181578.db2.gz UTLXLENXQCQQOA-ZETCQYMHSA-N 0 0 194.259 1.891 10 30 ADEERN Cc1cc(C)c(C(=O)NCC#N)o1 307687078 346183511 /nfs/dbraw/zinc/18/35/11/346183511.db2.gz DJAFQCJCCOHRKK-UHFFFAOYSA-N 0 0 178.191 1.150 10 30 ADEERN C[C@@H](F)CCNc1ccc(C#N)nn1 307712030 346197859 /nfs/dbraw/zinc/19/78/59/346197859.db2.gz VXKDTSKRIROSJM-SSDOTTSWSA-N 0 0 194.213 1.508 10 30 ADEERN C#CCNC(=O)c1csc(C)c1 307716765 346200255 /nfs/dbraw/zinc/20/02/55/346200255.db2.gz IGTHCGXTMOFZIL-UHFFFAOYSA-N 0 0 179.244 1.420 10 30 ADEERN Cc1cn(CCCC#N)ccc1=O 307717824 346200803 /nfs/dbraw/zinc/20/08/03/346200803.db2.gz NSNGMZTUWPGHSI-UHFFFAOYSA-N 0 0 176.219 1.461 10 30 ADEERN C[C@]1([C@@H]2CCCO2)CC(=O)C=CO1 307724970 346204636 /nfs/dbraw/zinc/20/46/36/346204636.db2.gz ARTNUCICOFKJAX-VHSXEESVSA-N 0 0 182.219 1.427 10 30 ADEERN C#CCNC(=O)C1=C(Cl)CCCC1 307758468 346225835 /nfs/dbraw/zinc/22/58/35/346225835.db2.gz OTKXJHFLRBPZFB-UHFFFAOYSA-N 0 0 197.665 1.803 10 30 ADEERN C=C=CC(=O)C(=CC)CC 307843649 346229956 /nfs/dbraw/zinc/22/99/56/346229956.db2.gz ZLBQSSXTBZAHMW-YVMONPNESA-N 0 0 136.194 1.935 10 30 ADEERN C=CCCSCCOCCO 307910694 346234284 /nfs/dbraw/zinc/23/42/84/346234284.db2.gz WDUVTOIJVLRFPS-UHFFFAOYSA-N 0 0 176.281 1.305 10 30 ADEERN CCON=C(C)c1cn[nH]c1 307912679 346234388 /nfs/dbraw/zinc/23/43/88/346234388.db2.gz XYBUHXJSPHUNRV-UHFFFAOYSA-N 0 0 153.185 1.170 10 30 ADEERN C=CCC[C@H](O)C/C=C\CO 307908845 346234394 /nfs/dbraw/zinc/23/43/94/346234394.db2.gz DVYNTAOZUMBHSK-WBSSQXGSSA-N 0 0 156.225 1.252 10 30 ADEERN C=CCCCSCC(=O)OC 307914374 346234891 /nfs/dbraw/zinc/23/48/91/346234891.db2.gz AWPULAFGILUIOD-UHFFFAOYSA-N 0 0 174.265 1.859 10 30 ADEERN C=CCCCS[C@H]1CCNC1=O 307959549 346241980 /nfs/dbraw/zinc/24/19/80/346241980.db2.gz JHGBBFSJTNZHQB-QMMMGPOBSA-N 0 0 185.292 1.574 10 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147.181 1.031 10 30 ADEERN C[C@@H](CC#N)C(=O)N1CC(F)(F)C1 597483662 352923688 /nfs/dbraw/zinc/92/36/88/352923688.db2.gz GZAQCWNSWPPDDP-LURJTMIESA-N 0 0 188.177 1.014 10 30 ADEERN CCOc1c(C)cc(O)cc1C#N 575671373 352886122 /nfs/dbraw/zinc/88/61/22/352886122.db2.gz XERACPITYRIBGR-UHFFFAOYSA-N 0 0 177.203 1.971 10 30 ADEERN CCOc1cc(C#N)c(O)cc1F 575671338 352886137 /nfs/dbraw/zinc/88/61/37/352886137.db2.gz WRIRJVLUMZNRIG-UHFFFAOYSA-N 0 0 181.166 1.802 10 30 ADEERN COc1cc(O)c(OC)c(CC#N)c1 575671631 352886153 /nfs/dbraw/zinc/88/61/53/352886153.db2.gz NKAVMYJVQWUHFY-UHFFFAOYSA-N 0 0 193.202 1.475 10 30 ADEERN CCCCCn1cccc(C#N)c1=O 49806614 409376072 /nfs/dbraw/zinc/37/60/72/409376072.db2.gz BDCHVPSEULHMGL-UHFFFAOYSA-N 0 0 190.246 1.910 10 30 ADEERN CC1(C)CC(Cn2cnc(C#N)n2)C1 530094893 266965016 /nfs/dbraw/zinc/96/50/16/266965016.db2.gz DOQLALVDJOAHSZ-UHFFFAOYSA-N 0 0 190.250 1.586 10 30 ADEERN CCCOCn1ccnc1C#N 530107366 267026482 /nfs/dbraw/zinc/02/64/82/267026482.db2.gz 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DLNPNZLLQDLMIL-UHFFFAOYSA-N 0 0 189.218 1.012 10 30 ADEERN Cc1cc(=O)oc2cc(C#N)ccc12 115960890 269908604 /nfs/dbraw/zinc/90/86/04/269908604.db2.gz VPDQKKKCXWZSQY-UHFFFAOYSA-N 0 0 185.182 1.973 10 30 ADEERN N#Cc1ccc(-c2cnc(N)cn2)cc1 230523233 269955585 /nfs/dbraw/zinc/95/55/85/269955585.db2.gz HAPIFBXVDYXVBV-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1ccccc1N1CC[C@H](O)C1 61707464 269975852 /nfs/dbraw/zinc/97/58/52/269975852.db2.gz GARDCPUXQKHWKD-JTQLQIEISA-N 0 0 188.230 1.129 10 30 ADEERN N#Cc1ccccc1N1CC[C@@H](O)C1 61707465 269975977 /nfs/dbraw/zinc/97/59/77/269975977.db2.gz GARDCPUXQKHWKD-SNVBAGLBSA-N 0 0 188.230 1.129 10 30 ADEERN C#CC#CCc1ccccc1 56874751 290733161 /nfs/dbraw/zinc/73/31/61/290733161.db2.gz ZZGANZXITREHOP-UHFFFAOYSA-N 0 0 140.185 1.866 10 30 endogenous,in-man ADEERN C=C(C)[C@@H](CO)C[C@@H](O)C(=C)C 85947474 290733709 /nfs/dbraw/zinc/73/37/09/290733709.db2.gz GVGCIKKRNRWACL-NXEZZACHSA-N 0 0 170.252 1.498 10 30 biogenic,in-vitro ADEERN C=C(C)[C@@]1(O)CC=C(C)C(=O)C1 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38282293 325600550 /nfs/dbraw/zinc/60/05/50/325600550.db2.gz OOALTXSJGCZLBF-RGOKHQFPSA-N 0 0 168.236 1.491 10 30 in-vitro ADEERN O=C=C=C1C(F)=C1C#CF 39049311 325600994 /nfs/dbraw/zinc/60/09/94/325600994.db2.gz JWJHHWCDWTTZSH-UHFFFAOYSA-N 0 0 138.072 1.067 10 30 ADEERN C#CCCCCC[C@@H](C)O 96032348 325612908 /nfs/dbraw/zinc/61/29/08/325612908.db2.gz HKFIWDZVDWDWMZ-SECBINFHSA-N 0 0 140.226 1.951 10 30 ADEERN C#CCNC1=CC(=O)C[C@H](C)C1 107624190 325620153 /nfs/dbraw/zinc/62/01/53/325620153.db2.gz LIYPPCWOHHULQL-MRVPVSSYSA-N 0 0 163.220 1.092 10 30 ADEERN CC(=O)C=CNCc1ccccc1 109061062 325620741 /nfs/dbraw/zinc/62/07/41/325620741.db2.gz CQWWYPKMJPSBJK-BQYQJAHWSA-N 0 0 175.231 1.879 10 30 ADEERN C=CCCC[C@@H]1C[C@@H]1O 118223700 325622027 /nfs/dbraw/zinc/62/20/27/325622027.db2.gz RQYNRRRPNBIJKC-SFYZADRCSA-N 0 0 126.199 1.724 10 30 ADEERN C=CCCC[C@H]1C[C@H]1O 118223695 325622114 /nfs/dbraw/zinc/62/21/14/325622114.db2.gz RQYNRRRPNBIJKC-JGVFFNPUSA-N 0 0 126.199 1.724 10 30 ADEERN 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/nfs/dbraw/zinc/05/50/99/343055099.db2.gz FUTHDZJVNBCZCD-AOOOYVTPSA-N 0 0 182.267 1.399 10 30 ADEERN CC(C)Oc1ccccc1/C(N)=N\O 19485465 343056194 /nfs/dbraw/zinc/05/61/94/343056194.db2.gz RYUZIAIBUYPXNW-UHFFFAOYSA-N 0 0 194.234 1.568 10 30 ADEERN Cc1nccn1CCCC#N 19484834 343056379 /nfs/dbraw/zinc/05/63/79/343056379.db2.gz GAVJQGBINATMCV-UHFFFAOYSA-N 0 0 149.197 1.495 10 30 ADEERN CC(=O)N[C@@](C)(C#N)c1cccs1 19808747 343060719 /nfs/dbraw/zinc/06/07/19/343060719.db2.gz CVAUQSSIQMFUSQ-VIFPVBQESA-N 0 0 194.259 1.623 10 30 ADEERN CC(=O)N[C@](C)(C#N)c1cccs1 19808749 343060774 /nfs/dbraw/zinc/06/07/74/343060774.db2.gz CVAUQSSIQMFUSQ-SECBINFHSA-N 0 0 194.259 1.623 10 30 ADEERN CN(CCC#N)C[C@H]1CCCO1 19834163 343061354 /nfs/dbraw/zinc/06/13/54/343061354.db2.gz FINSXNPFMXMOAM-SECBINFHSA-N 0 0 168.240 1.011 10 30 ADEERN CN(CCC#N)C[C@@H]1CCCO1 19834161 343061628 /nfs/dbraw/zinc/06/16/28/343061628.db2.gz FINSXNPFMXMOAM-VIFPVBQESA-N 0 0 168.240 1.011 10 30 ADEERN C[C@H]1CCC(=O)C2=C1C(=O)CC2 19864983 343062528 /nfs/dbraw/zinc/06/25/28/343062528.db2.gz WBADQJVVHBZUJL-LURJTMIESA-N 0 0 164.204 1.645 10 30 ADEERN CCCCCNCC#N 20039690 343066277 /nfs/dbraw/zinc/06/62/77/343066277.db2.gz UYSWGJRTNAKZIE-UHFFFAOYSA-N 0 0 126.203 1.290 10 30 ADEERN CNC(=O)O/N=C(/C)c1ccccn1 20157513 343067997 /nfs/dbraw/zinc/06/79/97/343067997.db2.gz TZRDFPKFPUIXNE-GHXNOFRVSA-N 0 0 193.206 1.162 10 30 ADEERN CC(C)Oc1ccc([C@H](N)C#N)cc1 20176490 343068028 /nfs/dbraw/zinc/06/80/28/343068028.db2.gz MIUFXXGNAQJLCE-LLVKDONJSA-N 0 0 190.246 1.997 10 30 ADEERN CC(C)Oc1ccc([C@@H](N)C#N)cc1 20176488 343068056 /nfs/dbraw/zinc/06/80/56/343068056.db2.gz MIUFXXGNAQJLCE-NSHDSACASA-N 0 0 190.246 1.997 10 30 ADEERN C[C@H](NCCC#N)c1ccccn1 20199581 343069074 /nfs/dbraw/zinc/06/90/74/343069074.db2.gz CMNQPLABCXGEAS-VIFPVBQESA-N 0 0 175.235 1.646 10 30 ADEERN Cc1ccc(CN(C)CC#N)cc1 20264514 343070411 /nfs/dbraw/zinc/07/04/11/343070411.db2.gz DTBRVYKONXDGOO-UHFFFAOYSA-N 0 0 174.247 1.950 10 30 ADEERN Cc1cccc(S(=O)(=O)CC#N)c1 20223243 343070025 /nfs/dbraw/zinc/07/00/25/343070025.db2.gz REESBMRYLNMERW-UHFFFAOYSA-N 0 0 195.243 1.292 10 30 ADEERN CCCCCC[C@@H](N)C#N 20520715 343073785 /nfs/dbraw/zinc/07/37/85/343073785.db2.gz CJURZHVBRCKLPN-MRVPVSSYSA-N 0 0 140.230 1.808 10 30 ADEERN CC(C)[C@@H](C)NC(=O)CC#N 20523552 343074172 /nfs/dbraw/zinc/07/41/72/343074172.db2.gz WJCSWGNCLSBMBJ-SSDOTTSWSA-N 0 0 154.213 1.061 10 30 ADEERN CC(C)[C@H](C)NC(=O)CC#N 20523553 343074254 /nfs/dbraw/zinc/07/42/54/343074254.db2.gz WJCSWGNCLSBMBJ-ZETCQYMHSA-N 0 0 154.213 1.061 10 30 ADEERN CC[C@@H]1C[C@H]2O[C@@H]2CCO1 20868940 343074646 /nfs/dbraw/zinc/07/46/46/343074646.db2.gz DFKDZQONWPGPEQ-BWZBUEFSSA-N 0 0 142.198 1.343 10 30 ADEERN CC[C@@H]1C[C@@H]2O[C@@H]2CCO1 20868934 343074831 /nfs/dbraw/zinc/07/48/31/343074831.db2.gz DFKDZQONWPGPEQ-PRJMDXOYSA-N 0 0 142.198 1.343 10 30 ADEERN C=CC[C@H](C)[C@@H](O)C1CC1 21404328 343075581 /nfs/dbraw/zinc/07/55/81/343075581.db2.gz LQIFYGXHXKNZOS-IONNQARKSA-N 0 0 140.226 1.970 10 30 ADEERN C=CC[C@@H](C)[C@H](O)C1CC1 21404340 343075633 /nfs/dbraw/zinc/07/56/33/343075633.db2.gz LQIFYGXHXKNZOS-APPZFPTMSA-N 0 0 140.226 1.970 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)C1CC1 21404331 343075695 /nfs/dbraw/zinc/07/56/95/343075695.db2.gz LQIFYGXHXKNZOS-VXNVDRBHSA-N 0 0 140.226 1.970 10 30 ADEERN C=CC[C@H](C)[C@H](O)C1CC1 21404335 343075770 /nfs/dbraw/zinc/07/57/70/343075770.db2.gz LQIFYGXHXKNZOS-CBAPKCEASA-N 0 0 140.226 1.970 10 30 ADEERN Cc1ccc([C@H](N)C#N)c(C)c1 21949410 343076028 /nfs/dbraw/zinc/07/60/28/343076028.db2.gz OOLIWLZCMAJSIA-SNVBAGLBSA-N 0 0 160.220 1.827 10 30 ADEERN Cc1nccn1-c1ccc(N)c(C#N)c1 21987620 343077150 /nfs/dbraw/zinc/07/71/50/343077150.db2.gz DPBOSGAANFPEGE-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN Cc1ccc([C@@H]2CO2)o1 22176510 343080093 /nfs/dbraw/zinc/08/00/93/343080093.db2.gz TYVYTTCYFBHQFD-ZETCQYMHSA-N 0 0 124.139 1.659 10 30 ADEERN C[C@H]1CCCC[C@@]1(N)C#N 22171585 343080115 /nfs/dbraw/zinc/08/01/15/343080115.db2.gz XLANTDJWMAKCLI-JGVFFNPUSA-N 0 0 138.214 1.418 10 30 ADEERN C[C@H]1CCCC[C@]1(N)C#N 22171589 343080322 /nfs/dbraw/zinc/08/03/22/343080322.db2.gz XLANTDJWMAKCLI-YUMQZZPRSA-N 0 0 138.214 1.418 10 30 ADEERN Cc1ccc([C@H]2CO2)o1 22176512 343080340 /nfs/dbraw/zinc/08/03/40/343080340.db2.gz TYVYTTCYFBHQFD-SSDOTTSWSA-N 0 0 124.139 1.659 10 30 ADEERN CC(C)(O)C#Cc1cccc(F)c1 22203166 343080565 /nfs/dbraw/zinc/08/05/65/343080565.db2.gz NHBWYQOXJJTXGF-UHFFFAOYSA-N 0 0 178.206 1.948 10 30 ADEERN CC(=O)c1ccc(C#C[C@H](C)O)cc1 22203386 343080586 /nfs/dbraw/zinc/08/05/86/343080586.db2.gz JPWLSSAFLFUVCU-VIFPVBQESA-N 0 0 188.226 1.622 10 30 ADEERN CC(=O)c1cccc(C#C[C@H](C)O)c1 22203523 343080605 /nfs/dbraw/zinc/08/06/05/343080605.db2.gz BJWZYCRUACULAN-VIFPVBQESA-N 0 0 188.226 1.622 10 30 ADEERN CCC1CCC(N)(C#N)CC1 22210291 343080611 /nfs/dbraw/zinc/08/06/11/343080611.db2.gz PKIHBTZFRMFNEW-UHFFFAOYSA-N 0 0 152.241 1.808 10 30 ADEERN C[C@H](O)C#Cc1ccc(F)c(F)c1 22203370 343080644 /nfs/dbraw/zinc/08/06/44/343080644.db2.gz VASMVOPASBBRBV-ZETCQYMHSA-N 0 0 182.169 1.697 10 30 ADEERN CC(=O)c1cccc(C#C[C@@H](C)O)c1 22203519 343080709 /nfs/dbraw/zinc/08/07/09/343080709.db2.gz BJWZYCRUACULAN-SECBINFHSA-N 0 0 188.226 1.622 10 30 ADEERN C[C@H](O)C#Cc1cccc(F)c1 22203232 343080752 /nfs/dbraw/zinc/08/07/52/343080752.db2.gz CHYBXRHKOXROOO-QMMMGPOBSA-N 0 0 164.179 1.558 10 30 ADEERN CC(=O)c1cccc(C#CCO)c1 22203516 343080775 /nfs/dbraw/zinc/08/07/75/343080775.db2.gz NXWDFEHASVGLSS-UHFFFAOYSA-N 0 0 174.199 1.233 10 30 ADEERN C[C@@H](O)C#Cc1cccc(F)c1 22203228 343080811 /nfs/dbraw/zinc/08/08/11/343080811.db2.gz CHYBXRHKOXROOO-MRVPVSSYSA-N 0 0 164.179 1.558 10 30 ADEERN CC(=O)c1ccc(C#C[C@@H](C)O)cc1 22203382 343080818 /nfs/dbraw/zinc/08/08/18/343080818.db2.gz JPWLSSAFLFUVCU-SECBINFHSA-N 0 0 188.226 1.622 10 30 ADEERN C[C@@H](O)C#Cc1ccc(F)cc1 22203221 343080830 /nfs/dbraw/zinc/08/08/30/343080830.db2.gz RLHJWLYULYOXQO-MRVPVSSYSA-N 0 0 164.179 1.558 10 30 ADEERN C[C@H](O)C#Cc1ccc(F)cc1 22203225 343080917 /nfs/dbraw/zinc/08/09/17/343080917.db2.gz RLHJWLYULYOXQO-QMMMGPOBSA-N 0 0 164.179 1.558 10 30 ADEERN C[C@@H](O)C#Cc1ccc(F)c(F)c1 22203367 343080962 /nfs/dbraw/zinc/08/09/62/343080962.db2.gz VASMVOPASBBRBV-SSDOTTSWSA-N 0 0 182.169 1.697 10 30 ADEERN Cc1cc(C#N)cc(N)c1F 22219851 343081126 /nfs/dbraw/zinc/08/11/26/343081126.db2.gz VJDCVBBIOGLEBI-UHFFFAOYSA-N 0 0 150.156 1.588 10 30 ADEERN CC[C@H](C)Oc1n[nH]c(N)c1C#N 22218980 343081236 /nfs/dbraw/zinc/08/12/36/343081236.db2.gz VKRWSXOBSCRFBH-YFKPBYRVSA-N 0 0 180.211 1.041 10 30 ADEERN C#C[C@H]1O[C@H]1/C=C/CCC 23686066 343083911 /nfs/dbraw/zinc/08/39/11/343083911.db2.gz MJMVAUVOXNOYQQ-BXELRRQVSA-N 0 0 136.194 1.743 10 30 ADEERN CCCC#C[C@H]1C[C@@H]1CO 23690233 343084088 /nfs/dbraw/zinc/08/40/88/343084088.db2.gz MREDUZSQLIPMSC-DTWKUNHWSA-N 0 0 138.210 1.418 10 30 ADEERN N#CCC1(CS)CC1 23549724 343084101 /nfs/dbraw/zinc/08/41/01/343084101.db2.gz OLWNQZQSMXQENR-UHFFFAOYSA-N 0 0 127.212 1.610 10 30 ADEERN CCCC#C[C@H]1C[C@H]1CO 23690239 343084115 /nfs/dbraw/zinc/08/41/15/343084115.db2.gz MREDUZSQLIPMSC-IUCAKERBSA-N 0 0 138.210 1.418 10 30 ADEERN N#C[C@@H]1CO[C@H]2CCCC[C@@H]21 24057726 343085316 /nfs/dbraw/zinc/08/53/16/343085316.db2.gz VFMLXPLPYCHWIT-HLTSFMKQSA-N 0 0 151.209 1.715 10 30 ADEERN O=C[C@@H]1CO[C@H]2CCCC[C@H]12 24057718 343085330 /nfs/dbraw/zinc/08/53/30/343085330.db2.gz KLBREKZOPMAWCK-HLTSFMKQSA-N 0 0 154.209 1.391 10 30 ADEERN N#C[C@@H]1CO[C@@H]2CCCC[C@H]12 24057722 343085372 /nfs/dbraw/zinc/08/53/72/343085372.db2.gz VFMLXPLPYCHWIT-IWSPIJDZSA-N 0 0 151.209 1.715 10 30 ADEERN O=C[C@@H]1CO[C@@H]2CCCC[C@H]12 24057714 343085552 /nfs/dbraw/zinc/08/55/52/343085552.db2.gz KLBREKZOPMAWCK-IWSPIJDZSA-N 0 0 154.209 1.391 10 30 ADEERN N#Cc1ccn2ncccc12 24728647 343086284 /nfs/dbraw/zinc/08/62/84/343086284.db2.gz VIYHDYMQPCXMCO-UHFFFAOYSA-N 0 0 143.149 1.206 10 30 ADEERN CC1=C(C)C(=O)c2[nH]cnc2C1=O 26640710 343090204 /nfs/dbraw/zinc/09/02/04/343090204.db2.gz OAGOGQAXEVPPEB-UHFFFAOYSA-N 0 0 176.175 1.125 10 30 ADEERN C[C@H](CC#N)n1ccc([N+](=O)[O-])n1 26547523 343090317 /nfs/dbraw/zinc/09/03/17/343090317.db2.gz OFBKFYQJLNKPTH-ZCFIWIBFSA-N 0 0 180.167 1.266 10 30 ADEERN Cc1[nH]c2ccccc2c1/C(N)=N/O 26895490 343090664 /nfs/dbraw/zinc/09/06/64/343090664.db2.gz YISADIKCSYVGED-UHFFFAOYSA-N 0 0 189.218 1.571 10 30 ADEERN Cc1ccc2c(/C(N)=N/O)c[nH]c2c1 26895476 343090706 /nfs/dbraw/zinc/09/07/06/343090706.db2.gz IJUNCBGUKCWQPI-UHFFFAOYSA-N 0 0 189.218 1.571 10 30 ADEERN Cc1cccc(C#CC[NH+](C)C)c1 26950279 343090713 /nfs/dbraw/zinc/09/07/13/343090713.db2.gz HZEFQKGVAKYPMT-UHFFFAOYSA-N 0 0 173.259 1.908 10 30 ADEERN Cc1ccccc1C#CC[NH+](C)C 26951215 343090716 /nfs/dbraw/zinc/09/07/16/343090716.db2.gz KAMUFWHEGHLVGX-UHFFFAOYSA-N 0 0 173.259 1.908 10 30 ADEERN Cc1cccc2[nH]cc(/C(N)=N/O)c12 26895470 343090826 /nfs/dbraw/zinc/09/08/26/343090826.db2.gz ZZPIPRAIRBLDKX-UHFFFAOYSA-N 0 0 189.218 1.571 10 30 ADEERN C=C(C)C#CC[NH+](C)C 26950500 343090867 /nfs/dbraw/zinc/09/08/67/343090867.db2.gz IRLJAAAWXIUAPT-UHFFFAOYSA-N 0 0 123.199 1.128 10 30 ADEERN O=C1C=C2c3ccccc3C(=O)N2C1 27526712 343091147 /nfs/dbraw/zinc/09/11/47/343091147.db2.gz WWAIIMGUTYSQSW-UHFFFAOYSA-N 0 0 185.182 1.066 10 30 ADEERN CC[C@H]1CC(C)C(=O)C1=O 31291664 343092943 /nfs/dbraw/zinc/09/29/43/343092943.db2.gz ARHWUYVUNJLMRR-LURJTMIESA-N 0 0 140.182 1.817 10 30 ADEERN CC[C@@H]1CC(C)C(=O)C1=O 31291662 343092993 /nfs/dbraw/zinc/09/29/93/343092993.db2.gz ARHWUYVUNJLMRR-ZCFIWIBFSA-N 0 0 140.182 1.817 10 30 ADEERN NC(F)(F)C(F)(F)C(F)(F)F 31430318 343093276 /nfs/dbraw/zinc/09/32/76/343093276.db2.gz JWHXMVCSSSOAHL-UHFFFAOYSA-N 0 0 185.042 1.736 10 30 ADEERN C#COc1ccccc1 31426697 343093368 /nfs/dbraw/zinc/09/33/68/343093368.db2.gz HJCNOCJDGPFRNM-UHFFFAOYSA-N 0 0 118.135 1.656 10 30 ADEERN C=C(Br)CN(C)C 31720195 343093775 /nfs/dbraw/zinc/09/37/75/343093775.db2.gz ZECQWMIJWDURLX-UHFFFAOYSA-N 0 0 164.046 1.457 10 30 ADEERN CC[C@](C)(C#N)N(C)C 31623806 343093858 /nfs/dbraw/zinc/09/38/58/343093858.db2.gz KSLIXRLNYMURGG-SSDOTTSWSA-N 0 0 126.203 1.240 10 30 ADEERN C[C@H]1CN(C[C@@H](C)C#N)C[C@@H](C)O1 31945888 343094786 /nfs/dbraw/zinc/09/47/86/343094786.db2.gz VYQLTYFSILPYFU-LPEHRKFASA-N 0 0 182.267 1.255 10 30 ADEERN Cc1ccn2c(CC#N)cnc2c1 31935555 343094875 /nfs/dbraw/zinc/09/48/75/343094875.db2.gz MNVTUMBPMWETQW-UHFFFAOYSA-N 0 0 171.203 1.709 10 30 ADEERN C[C@H](O)CNc1ccccc1C#N 32006876 343096125 /nfs/dbraw/zinc/09/61/25/343096125.db2.gz QVKPEDVUJUZDIB-QMMMGPOBSA-N 0 0 176.219 1.351 10 30 ADEERN C[C@H](O)CNc1cccc(C#N)c1 32006879 343096163 /nfs/dbraw/zinc/09/61/63/343096163.db2.gz BIAGKAWQVYAXNX-QMMMGPOBSA-N 0 0 176.219 1.351 10 30 ADEERN Cc1cc(C#N)nc(N2CCCC2)n1 32008041 343096316 /nfs/dbraw/zinc/09/63/16/343096316.db2.gz FJVHLAZSJGKIOY-UHFFFAOYSA-N 0 0 188.234 1.257 10 30 ADEERN O=CC1(O)CCCCCC1 32068206 343097328 /nfs/dbraw/zinc/09/73/28/343097328.db2.gz LVRPEVDUZUFUDR-UHFFFAOYSA-N 0 0 142.198 1.271 10 30 ADEERN CO/C=N/C(C)(C)C 32136937 343098090 /nfs/dbraw/zinc/09/80/90/343098090.db2.gz IICMIFSPEZEZMS-FNORWQNLSA-N 0 0 115.176 1.460 10 30 ADEERN COC(=O)CCN(CC#N)CC(C)C 32147355 343098282 /nfs/dbraw/zinc/09/82/82/343098282.db2.gz IKDGSHMETZGTKU-UHFFFAOYSA-N 0 0 198.266 1.031 10 30 ADEERN C=CCC(CC=C)C(=O)OC 32136363 343098299 /nfs/dbraw/zinc/09/82/99/343098299.db2.gz DSNQQNHWMYXXSD-UHFFFAOYSA-N 0 0 154.209 1.928 10 30 ADEERN C=CCSCCS 32163204 343099055 /nfs/dbraw/zinc/09/90/55/343099055.db2.gz IIUMUJLWECLSGI-UHFFFAOYSA-N 0 0 134.269 1.835 10 30 ADEERN C=CCc1ccc[nH]1 32165479 343099450 /nfs/dbraw/zinc/09/94/50/343099450.db2.gz DCSJOYUSHGVMFL-UHFFFAOYSA-N 0 0 107.156 1.743 10 30 ADEERN C=CC[C@H](C)OC(C)=O 32165510 343099461 /nfs/dbraw/zinc/09/94/61/343099461.db2.gz ZATQMVYEPCQKMN-LURJTMIESA-N 0 0 128.171 1.514 10 30 ADEERN C=C[C@H](C)CC(=O)OC 32183861 343100097 /nfs/dbraw/zinc/10/00/97/343100097.db2.gz LPKNFPRCXZELLI-LURJTMIESA-N 0 0 128.171 1.372 10 30 ADEERN C=C[C@@H](C)CC(=O)OC 32183863 343100156 /nfs/dbraw/zinc/10/01/56/343100156.db2.gz LPKNFPRCXZELLI-ZCFIWIBFSA-N 0 0 128.171 1.372 10 30 ADEERN C=CCOc1cccnc1C 32182822 343100158 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343118646 /nfs/dbraw/zinc/11/86/46/343118646.db2.gz IXNKCWJILKDDBZ-UHFFFAOYSA-N 0 0 143.149 1.012 10 30 ADEERN CC[C@@](N)(C#N)Cc1ccccc1 34423356 343118840 /nfs/dbraw/zinc/11/88/40/343118840.db2.gz VHFCNFAMWLROGC-NSHDSACASA-N 0 0 174.247 1.860 10 30 ADEERN CC(C)O[C@@H]1C=CC[C@@H](C=O)O1 34413488 343118878 /nfs/dbraw/zinc/11/88/78/343118878.db2.gz IFEUPCYOBQTWRH-IUCAKERBSA-N 0 0 170.208 1.282 10 30 ADEERN CNC(C)=NC(=O)c1ccccc1 34413720 343118960 /nfs/dbraw/zinc/11/89/60/343118960.db2.gz ZWBFPAZJOZVWDN-UHFFFAOYSA-N 0 0 176.219 1.465 10 30 ADEERN C=CC(C)(C)C(=O)N1CCOC1=S 34426656 343118969 /nfs/dbraw/zinc/11/89/69/343118969.db2.gz NSIJNSHLKWDTEY-UHFFFAOYSA-N 0 0 199.275 1.342 10 30 ADEERN N#Cc1nc2c(cc1N)CCCC2 34413592 343118973 /nfs/dbraw/zinc/11/89/73/343118973.db2.gz CKMYKGZUTLZFOD-UHFFFAOYSA-N 0 0 173.219 1.414 10 30 ADEERN C#CC[C@H](C)CCO 34448059 343119326 /nfs/dbraw/zinc/11/93/26/343119326.db2.gz YEZSJZJAVVOCRN-ZETCQYMHSA-N 0 0 112.172 1.028 10 30 ADEERN C=CCOc1cc(C)oc(=O)c1 34446097 343119332 /nfs/dbraw/zinc/11/93/32/343119332.db2.gz XXSHTDFPNJUUSY-UHFFFAOYSA-N 0 0 166.176 1.513 10 30 ADEERN COc1ccc(C#N)c(C=O)c1 34448661 343119372 /nfs/dbraw/zinc/11/93/72/343119372.db2.gz ALQIAVJWCMYTGT-UHFFFAOYSA-N 0 0 161.160 1.379 10 30 ADEERN O=C(/C=C/c1ccccc1)CO 34439111 343119374 /nfs/dbraw/zinc/11/93/74/343119374.db2.gz NCAPBWJJNAMVJD-VOTSOKGWSA-N 0 0 162.188 1.261 10 30 ADEERN O[C@@H](C[C@@H]1CO1)c1ccc(F)cc1 34465672 343119578 /nfs/dbraw/zinc/11/95/78/343119578.db2.gz NSKSPTVGFVLWLS-ZJUUUORDSA-N 0 0 182.194 1.648 10 30 ADEERN O[C@H](C[C@H]1CO1)c1ccc(F)cc1 34465673 343119588 /nfs/dbraw/zinc/11/95/88/343119588.db2.gz NSKSPTVGFVLWLS-VHSXEESVSA-N 0 0 182.194 1.648 10 30 ADEERN O[C@@H](C[C@H]1CO1)c1ccc(F)cc1 34465675 343119620 /nfs/dbraw/zinc/11/96/20/343119620.db2.gz NSKSPTVGFVLWLS-UWVGGRQHSA-N 0 0 182.194 1.648 10 30 ADEERN O[C@H](C[C@@H]1CO1)c1ccc(F)cc1 34465670 343119842 /nfs/dbraw/zinc/11/98/42/343119842.db2.gz NSKSPTVGFVLWLS-NXEZZACHSA-N 0 0 182.194 1.648 10 30 ADEERN C#C[C@@H](NC(C)=O)c1cccc(F)c1 34480268 343119935 /nfs/dbraw/zinc/11/99/35/343119935.db2.gz OXWQCFYVLZSAJH-LLVKDONJSA-N 0 0 191.205 1.636 10 30 ADEERN CC(=O)/C=C/[C@H]1COC(C)(C)O1 34479262 343119979 /nfs/dbraw/zinc/11/99/79/343119979.db2.gz WPJBEGFZPUJVIK-ZJELKQJVSA-N 0 0 170.208 1.283 10 30 ADEERN Cc1nsc(C#N)c1C#N 34478713 343119982 /nfs/dbraw/zinc/11/99/82/343119982.db2.gz RTKCGKFQJYFOLQ-UHFFFAOYSA-N 0 0 149.178 1.195 10 30 ADEERN C=CCC[C@@H](O)[C@H](O)CCC=C 34479283 343119984 /nfs/dbraw/zinc/11/99/84/343119984.db2.gz UCQXMRCBVKGCOE-NXEZZACHSA-N 0 0 170.252 1.641 10 30 ADEERN C/C(C#Cc1ccccc1)=C\CO 34479332 343120080 /nfs/dbraw/zinc/12/00/80/343120080.db2.gz XBHMBLBHRSJQCB-PKNBQFBNSA-N 0 0 172.227 1.977 10 30 ADEERN C=C(C)[C@H]1CC[C@]2(CO)O[C@@H]2C1 34479165 343120107 /nfs/dbraw/zinc/12/01/07/343120107.db2.gz MSTUUVINZUFLPE-IVZWLZJFSA-N 0 0 168.236 1.493 10 30 ADEERN C#C[C@H](NC(C)=O)c1cccc(F)c1 34480266 343120139 /nfs/dbraw/zinc/12/01/39/343120139.db2.gz OXWQCFYVLZSAJH-NSHDSACASA-N 0 0 191.205 1.636 10 30 ADEERN C=C(C)[C@H]1CC[C@@]2(CO)O[C@H]2C1 34479167 343120176 /nfs/dbraw/zinc/12/01/76/343120176.db2.gz MSTUUVINZUFLPE-GUBZILKMSA-N 0 0 168.236 1.493 10 30 ADEERN C#C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 34484520 343120193 /nfs/dbraw/zinc/12/01/93/343120193.db2.gz FFGAGVUAGMTPDK-GDPRMGEGSA-N 0 0 180.247 1.328 10 30 ADEERN CCN/N=C/c1ccccc1 34496644 343120334 /nfs/dbraw/zinc/12/03/34/343120334.db2.gz LFAHREIPGOASFZ-DHZHZOJOSA-N 0 0 148.209 1.630 10 30 ADEERN CC(C)(C=O)Oc1ccc(C#N)cc1 34496559 343120522 /nfs/dbraw/zinc/12/05/22/343120522.db2.gz BKMRPVFXEIMIRD-UHFFFAOYSA-N 0 0 189.214 1.915 10 30 ADEERN OCC#C/C=C/c1ccccc1 34518924 343120659 /nfs/dbraw/zinc/12/06/59/343120659.db2.gz BQVYHSZGCBKTON-WEVVVXLNSA-N 0 0 158.200 1.696 10 30 ADEERN C=CC[C@](C)(O)[C@](C)(O)CC=C 34519021 343120687 /nfs/dbraw/zinc/12/06/87/343120687.db2.gz FPFIJKYXUNMKAP-AOOOYVTPSA-N 0 0 170.252 1.641 10 30 ADEERN C=CC[C@](C)(O)[C@@](C)(O)CC=C 34519022 343120772 /nfs/dbraw/zinc/12/07/72/343120772.db2.gz FPFIJKYXUNMKAP-UWVGGRQHSA-N 0 0 170.252 1.641 10 30 ADEERN C=CC[C@@](C)(O)[C@](C)(O)CC=C 34519020 343120786 /nfs/dbraw/zinc/12/07/86/343120786.db2.gz FPFIJKYXUNMKAP-NXEZZACHSA-N 0 0 170.252 1.641 10 30 ADEERN C#CCCOCC(=O)OC(C)(C)C 34534291 343121117 /nfs/dbraw/zinc/12/11/17/343121117.db2.gz FZPJSKHIKPHCQG-UHFFFAOYSA-N 0 0 184.235 1.368 10 30 ADEERN C#CCOc1ccc(C=O)c(OC)c1 34530610 343121179 /nfs/dbraw/zinc/12/11/79/343121179.db2.gz KKEKQUFCHXYNCD-UHFFFAOYSA-N 0 0 190.198 1.520 10 30 ADEERN CCCCCC#N 34546906 343121408 /nfs/dbraw/zinc/12/14/08/343121408.db2.gz FWUKZFKWRVLADY-UHFFFAOYSA-N 0 0 96.153 1.904 10 30 ADEERN C=C1CCN(C(=O)OCC)CC1 34540375 343121429 /nfs/dbraw/zinc/12/14/29/343121429.db2.gz PGYOSSYOSFRCRM-UHFFFAOYSA-N 0 0 169.224 1.795 10 30 ADEERN O=CCOC(=O)c1ccc(Cl)cc1 34541362 343121533 /nfs/dbraw/zinc/12/15/33/343121533.db2.gz LSERZXQDUUGPHO-UHFFFAOYSA-N 0 0 198.605 1.696 10 30 ADEERN CCCCNC(C)=CC(C)=O 34540082 343121550 /nfs/dbraw/zinc/12/15/50/343121550.db2.gz RTMIIQLXVWJCJT-FPLPWBNLSA-N 0 0 155.241 1.869 10 30 ADEERN C=C[C@H](C)S 34549838 343121766 /nfs/dbraw/zinc/12/17/66/343121766.db2.gz FRBFUAKXOIGPDP-BYPYZUCNSA-N 0 0 88.175 1.491 10 30 ADEERN COC(=O)C#CC(=O)c1ccccc1 34562475 343121774 /nfs/dbraw/zinc/12/17/74/343121774.db2.gz MSRRBJSMBKEECW-UHFFFAOYSA-N 0 0 188.182 1.046 10 30 ADEERN CC[C@H](SC(C)=O)[C@@H](C)C=O 34559723 343121904 /nfs/dbraw/zinc/12/19/04/343121904.db2.gz SHIMCASOQRNQSL-XPUUQOCRSA-N 0 0 174.265 1.880 10 30 ADEERN CC#CC(=O)OCCCC 34552177 343121922 /nfs/dbraw/zinc/12/19/22/343121922.db2.gz KICNDJPOKMQABH-UHFFFAOYSA-N 0 0 140.182 1.353 10 30 ADEERN C=CC[C@@]1(CC)CCCNC1=O 34567190 343122195 /nfs/dbraw/zinc/12/21/95/343122195.db2.gz IFOBDRGKVICYEJ-JTQLQIEISA-N 0 0 167.252 1.869 10 30 ADEERN C=CC[C@@H]1NC(=O)CC[C@H]1C 34582549 343122395 /nfs/dbraw/zinc/12/23/95/343122395.db2.gz JWNFDCONWRIMSC-SFYZADRCSA-N 0 0 153.225 1.477 10 30 ADEERN C[C@H](O)CCCCCCC=O 34588833 343122443 /nfs/dbraw/zinc/12/24/43/343122443.db2.gz VJLATUPUFCQRCV-VIFPVBQESA-N 0 0 158.241 1.907 10 30 ADEERN CC(=O)O[C@@H]1CCC(=O)C=C1C 34589036 343122485 /nfs/dbraw/zinc/12/24/85/343122485.db2.gz XLGKYDZKNNSBDQ-SECBINFHSA-N 0 0 168.192 1.227 10 30 ADEERN CCCC[C@@H](C#N)CO 34588651 343122554 /nfs/dbraw/zinc/12/25/54/343122554.db2.gz HDSISBYFWQMMHT-ZETCQYMHSA-N 0 0 127.187 1.309 10 30 ADEERN O=C1C=CC(=O)c2sccc21 34588937 343122581 /nfs/dbraw/zinc/12/25/81/343122581.db2.gz NKUJIXWGYKYYFL-UHFFFAOYSA-N 0 0 164.185 1.683 10 30 ADEERN CC(=O)O[C@H]1CCC(=O)C=C1C 34589034 343122610 /nfs/dbraw/zinc/12/26/10/343122610.db2.gz XLGKYDZKNNSBDQ-VIFPVBQESA-N 0 0 168.192 1.227 10 30 ADEERN C=CCOc1cc(C#N)ccc1N 34580775 343122619 /nfs/dbraw/zinc/12/26/19/343122619.db2.gz WKGJYQZPKBTYPW-UHFFFAOYSA-N 0 0 174.203 1.705 10 30 ADEERN CCCCC#CC#C[C@H](C)O 34596329 343122814 /nfs/dbraw/zinc/12/28/14/343122814.db2.gz KINXFBSIPBHIFY-JTQLQIEISA-N 0 0 150.221 1.564 10 30 ADEERN COC(=O)[C@@H](C=O)Cc1ccccc1 34589387 343122940 /nfs/dbraw/zinc/12/29/40/343122940.db2.gz BEEJALPUCUEZOU-SNVBAGLBSA-N 0 0 192.214 1.217 10 30 ADEERN C[C@@]1(COc2ccccc2)CO1 34596462 343122975 /nfs/dbraw/zinc/12/29/75/343122975.db2.gz FGFSHJRPXHNROK-SNVBAGLBSA-N 0 0 164.204 1.854 10 30 ADEERN C[C@]1(COc2ccccc2)CO1 34596461 343122986 /nfs/dbraw/zinc/12/29/86/343122986.db2.gz FGFSHJRPXHNROK-JTQLQIEISA-N 0 0 164.204 1.854 10 30 ADEERN CCOC(=O)[C@](C)(C#N)CCC(C)=O 34597048 343123037 /nfs/dbraw/zinc/12/30/37/343123037.db2.gz JLXXVFUSWMKFBL-JTQLQIEISA-N 0 0 197.234 1.449 10 30 ADEERN C/C=C/[C@H](O)C#Cc1ccccc1 34599279 343123093 /nfs/dbraw/zinc/12/30/93/343123093.db2.gz AXXBQSSDCUHSJH-QSLRECBCSA-N 0 0 172.227 1.975 10 30 ADEERN O=CCCCCCCO 34598908 343123127 /nfs/dbraw/zinc/12/31/27/343123127.db2.gz JOXWSBFBXNGDFD-UHFFFAOYSA-N 0 0 130.187 1.128 10 30 ADEERN C1CSC(C[C@@H]2CO2)SC1 34599342 343123142 /nfs/dbraw/zinc/12/31/42/343123142.db2.gz PDQJGYANEVRVQJ-ZCFIWIBFSA-N 0 0 176.306 1.972 10 30 ADEERN O=CCCCCC/C=C/CO 34604220 343123146 /nfs/dbraw/zinc/12/31/46/343123146.db2.gz FWMKRIYREKTLSC-GQCTYLIASA-N 0 0 156.225 1.684 10 30 ADEERN C/C=C/[C@@H](O)C#Cc1ccccc1 34599280 343123201 /nfs/dbraw/zinc/12/32/01/343123201.db2.gz AXXBQSSDCUHSJH-RDNKVPPGSA-N 0 0 172.227 1.975 10 30 ADEERN C=CC[C@H]1C=C[C@@H](OC(C)=O)CO1 34596750 343123226 /nfs/dbraw/zinc/12/32/26/343123226.db2.gz SMBBYQFMDCGHNN-VHSXEESVSA-N 0 0 182.219 1.449 10 30 ADEERN CCOC(=O)[C@@](C)(C#N)CCC(C)=O 34597049 343123252 /nfs/dbraw/zinc/12/32/52/343123252.db2.gz JLXXVFUSWMKFBL-SNVBAGLBSA-N 0 0 197.234 1.449 10 30 ADEERN C=CCC[C@H](C)CCO 34598899 343123289 /nfs/dbraw/zinc/12/32/89/343123289.db2.gz YENBGXRPXGPABV-QMMMGPOBSA-N 0 0 128.215 1.971 10 30 ADEERN CC(=O)OCC[C@H](C)CC=O 34617799 343123581 /nfs/dbraw/zinc/12/35/81/343123581.db2.gz PEIGDAJJNZNVBO-SSDOTTSWSA-N 0 0 158.197 1.165 10 30 ADEERN C[C@H](C#N)[C@@H](O)C(C)(C)C 34621651 343123709 /nfs/dbraw/zinc/12/37/09/343123709.db2.gz MTNDBOANEGFMJS-RNFRBKRXSA-N 0 0 141.214 1.553 10 30 ADEERN O=C1N[C@H](C#Cc2ccccc2)CO1 34622272 343123725 /nfs/dbraw/zinc/12/37/25/343123725.db2.gz OFLIYSTUWGTKFV-SNVBAGLBSA-N 0 0 187.198 1.147 10 30 ADEERN C/N=C/c1cccs1 34621568 343123793 /nfs/dbraw/zinc/12/37/93/343123793.db2.gz ZQGPYOVFQBRJTM-FNORWQNLSA-N 0 0 125.196 1.797 10 30 ADEERN C=C(C(=O)OCC)[C@@H](C)OC(C)=O 34622237 343123805 /nfs/dbraw/zinc/12/38/05/343123805.db2.gz JJCFEXBXBBTTAG-SSDOTTSWSA-N 0 0 186.207 1.057 10 30 ADEERN O=C1C=C[C@H](O)OC12CCCCC2 34618489 343123823 /nfs/dbraw/zinc/12/38/23/343123823.db2.gz NNYFKMNAIXNTHD-SECBINFHSA-N 0 0 182.219 1.163 10 30 ADEERN C=CCO[C@@H](CO)c1ccccc1 34618365 343123871 /nfs/dbraw/zinc/12/38/71/343123871.db2.gz LULMBSZNDKKMPR-NSHDSACASA-N 0 0 178.231 1.923 10 30 ADEERN CC[C@@H](S)C#N 34628850 343124228 /nfs/dbraw/zinc/12/42/28/343124228.db2.gz UYLSXSPIGXBABJ-SCSAIBSYSA-N 0 0 101.174 1.218 10 30 ADEERN O=CCC[C@H]1CCCOC1 34626711 343124149 /nfs/dbraw/zinc/12/41/49/343124149.db2.gz AWLDZDYUUPDVHE-QMMMGPOBSA-N 0 0 142.198 1.392 10 30 ADEERN CC[C@H](S)C#N 34628849 343124157 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10 30 ADEERN C[C@@]1(c2ccccn2)CO1 38433663 343188242 /nfs/dbraw/zinc/18/82/42/343188242.db2.gz GLXORJUVWDNWDN-QMMMGPOBSA-N 0 0 135.166 1.327 10 30 ADEERN CC(=O)/C=C/c1cn(C)cn1 38433757 343188292 /nfs/dbraw/zinc/18/82/92/343188292.db2.gz UGKYEIOBNMMNFB-ONEGZZNKSA-N 0 0 150.181 1.022 10 30 ADEERN C#CC1=C(C)CC[C@H](O)C1 38433683 343188345 /nfs/dbraw/zinc/18/83/45/343188345.db2.gz PLLPCYXAEHFXRV-VIFPVBQESA-N 0 0 136.194 1.481 10 30 ADEERN Cc1c(N)cc(C#N)c2nc[nH]c12 38523184 343188660 /nfs/dbraw/zinc/18/86/60/343188660.db2.gz FFGCAAJMOLVVNX-UHFFFAOYSA-N 0 0 172.191 1.325 10 30 ADEERN COc1cc(OC)c(CC#N)cc1N 38523631 343188678 /nfs/dbraw/zinc/18/86/78/343188678.db2.gz CHYCMTPFIGJEGG-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN CC(C)c1ncc(C#N)cc1C#N 38434051 343188725 /nfs/dbraw/zinc/18/87/25/343188725.db2.gz LSZGYZVPZHSIFQ-UHFFFAOYSA-N 0 0 171.203 1.948 10 30 ADEERN CN(O)C(=O)C/C=C/c1ccccc1 38434704 343188768 /nfs/dbraw/zinc/18/87/68/343188768.db2.gz CDPKZTTYZLIERD-VMPITWQZSA-N 0 0 191.230 1.938 10 30 ADEERN CN(CCC#N)c1ccnc(Cl)n1 38579730 343189274 /nfs/dbraw/zinc/18/92/74/343189274.db2.gz ONRGGDZZAOURIV-UHFFFAOYSA-N 0 0 196.641 1.480 10 30 ADEERN Cc1c(N)n[nH]c1-c1ccc(C#N)cc1 38580642 343189325 /nfs/dbraw/zinc/18/93/25/343189325.db2.gz WXQPCDNORBZZKO-UHFFFAOYSA-N 0 0 198.229 1.839 10 30 ADEERN C=C/C=C\[C@H](C)C=O 38582175 343189336 /nfs/dbraw/zinc/18/93/36/343189336.db2.gz IQKUMXHMMIGYAD-MJSGSUOKSA-N 0 0 110.156 1.564 10 30 ADEERN OC[C@@H](O)CCCCCC[C@@H]1CO1 38642565 343189628 /nfs/dbraw/zinc/18/96/28/343189628.db2.gz VPIQDISYPDEOGJ-VHSXEESVSA-N 0 0 188.267 1.079 10 30 ADEERN CCN(CC)c1ccncc1C#N 38593272 343189701 /nfs/dbraw/zinc/18/97/01/343189701.db2.gz LPOKZEXORQHXQQ-UHFFFAOYSA-N 0 0 175.235 1.799 10 30 ADEERN CC(=O)/C(=C/N(C)C)c1ccncc1 38634492 343189705 /nfs/dbraw/zinc/18/97/05/343189705.db2.gz QEJJLSDONYSIPV-FLIBITNWSA-N 0 0 190.246 1.573 10 30 ADEERN CCOC(=O)C#Cc1sccc1C 38584469 343189762 /nfs/dbraw/zinc/18/97/62/343189762.db2.gz DQQCRECIJRVQJB-UHFFFAOYSA-N 0 0 194.255 1.971 10 30 ADEERN CC(C)(C)C#CCCO 38665092 343189890 /nfs/dbraw/zinc/18/98/90/343189890.db2.gz UBKDWFWJSKMFQA-UHFFFAOYSA-N 0 0 126.199 1.418 10 30 ADEERN CCC[C@@H]1O[C@H]1COC(C)=O 38665396 343190246 /nfs/dbraw/zinc/19/02/46/343190246.db2.gz QRBSPUUMRYNXNH-YUMQZZPRSA-N 0 0 158.197 1.117 10 30 ADEERN CC#C[C@@H](O)C(C)C 38809817 343190434 /nfs/dbraw/zinc/19/04/34/343190434.db2.gz LHSUNRAJAUFWTR-SSDOTTSWSA-N 0 0 112.172 1.027 10 30 ADEERN CC(C)/C=N/N(C)C 38821252 343190921 /nfs/dbraw/zinc/19/09/21/343190921.db2.gz WQDBBOLZIXTESN-FNORWQNLSA-N 0 0 114.192 1.190 10 30 ADEERN CO/N=C/c1ccc(C#N)cc1 38823800 343190961 /nfs/dbraw/zinc/19/09/61/343190961.db2.gz QVGXUVXKJGOXGN-YRNVUSSQSA-N 0 0 160.176 1.539 10 30 ADEERN CO/N=C/c1cccc(O)c1 38825787 343191024 /nfs/dbraw/zinc/19/10/24/343191024.db2.gz HDPBJRFWHXHXNF-RMKNXTFCSA-N 0 0 151.165 1.373 10 30 ADEERN COC(=O)c1cccc(CS)c1 38810409 343191130 /nfs/dbraw/zinc/19/11/30/343191130.db2.gz DOOJMMFHYWPLDY-UHFFFAOYSA-N 0 0 182.244 1.903 10 30 ADEERN CC(C)Nc1ccncc1C#N 38810111 343191178 /nfs/dbraw/zinc/19/11/78/343191178.db2.gz NDXXLHUINGTWDK-UHFFFAOYSA-N 0 0 161.208 1.774 10 30 ADEERN CC(C)[C@H]1CC(=O)C=CN1 38881863 343191482 /nfs/dbraw/zinc/19/14/82/343191482.db2.gz ZGKDGVVCZYGHRB-MRVPVSSYSA-N 0 0 139.198 1.087 10 30 ADEERN CCc1cc(C#N)c(OC)nc1C 38865436 343191548 /nfs/dbraw/zinc/19/15/48/343191548.db2.gz GZFWZDGHNBJOTE-UHFFFAOYSA-N 0 0 176.219 1.833 10 30 ADEERN N#CCc1c(O)ccc(F)c1F 38865171 343191578 /nfs/dbraw/zinc/19/15/78/343191578.db2.gz PZWNINBPAKETBS-UHFFFAOYSA-N 0 0 169.130 1.736 10 30 ADEERN Cc1ccc(C#N)c2nsnc12 38885718 343191929 /nfs/dbraw/zinc/19/19/29/343191929.db2.gz BZWUBMDCQYJLQS-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN CC[C@H](C)[C@@H](O)CC#N 38915851 343192262 /nfs/dbraw/zinc/19/22/62/343192262.db2.gz KHZNYORIBXRLAD-BQBZGAKWSA-N 0 0 127.187 1.307 10 30 ADEERN CC[C@@H](C)[C@@H](O)CC#N 38915850 343192338 /nfs/dbraw/zinc/19/23/38/343192338.db2.gz KHZNYORIBXRLAD-RQJHMYQMSA-N 0 0 127.187 1.307 10 30 ADEERN C[C@H](O)[C@@](C)(O)C#Cc1ccccc1 38973812 343192520 /nfs/dbraw/zinc/19/25/20/343192520.db2.gz MATQRYYXVYNHKI-JQWIXIFHSA-N 0 0 190.242 1.170 10 30 ADEERN C[C@H](O)[C@](C)(O)C#Cc1ccccc1 38973810 343192598 /nfs/dbraw/zinc/19/25/98/343192598.db2.gz MATQRYYXVYNHKI-CMPLNLGQSA-N 0 0 190.242 1.170 10 30 ADEERN C[C@@H](O)[C@](C)(O)C#Cc1ccccc1 38973811 343192612 /nfs/dbraw/zinc/19/26/12/343192612.db2.gz MATQRYYXVYNHKI-ZYHUDNBSSA-N 0 0 190.242 1.170 10 30 ADEERN C#CCCC[C@H](O)C=C 38972825 343192632 /nfs/dbraw/zinc/19/26/32/343192632.db2.gz PWQGARKFOLSYEK-MRVPVSSYSA-N 0 0 124.183 1.337 10 30 ADEERN C[C@@H](O)[C@@](C)(O)C#Cc1ccccc1 38973813 343192641 /nfs/dbraw/zinc/19/26/41/343192641.db2.gz MATQRYYXVYNHKI-PWSUYJOCSA-N 0 0 190.242 1.170 10 30 ADEERN C#C[C@H](CCCC)OCOC 38973040 343192648 /nfs/dbraw/zinc/19/26/48/343192648.db2.gz BEEPNTVEQIBSAM-SECBINFHSA-N 0 0 156.225 1.799 10 30 ADEERN C=C[C@@H]1O[C@H]1CCCCCO 39017311 343192923 /nfs/dbraw/zinc/19/29/23/343192923.db2.gz DPZUPFLJAQBZGK-IUCAKERBSA-N 0 0 156.225 1.493 10 30 ADEERN CC1(c2cccc(C#N)c2)OCCO1 39018006 343193070 /nfs/dbraw/zinc/19/30/70/343193070.db2.gz WQHQTOPHKYVLHF-UHFFFAOYSA-N 0 0 189.214 1.778 10 30 ADEERN CCOC(=O)[C@@H]1CC[C@H](C=O)C1 39038496 343193363 /nfs/dbraw/zinc/19/33/63/343193363.db2.gz WZFBBSHFFGLSBQ-JGVFFNPUSA-N 0 0 170.208 1.165 10 30 ADEERN Cc1ccc(N)c(O)c1C#N 39048295 343193448 /nfs/dbraw/zinc/19/34/48/343193448.db2.gz NTUMBWHJAMGXFO-UHFFFAOYSA-N 0 0 148.165 1.155 10 30 ADEERN C[C@H](C=O)c1cccnc1 39050872 343193536 /nfs/dbraw/zinc/19/35/36/343193536.db2.gz NJWWQJFGEAYZPN-SSDOTTSWSA-N 0 0 135.166 1.384 10 30 ADEERN CN(C)c1ccncc1C#N 39050408 343193672 /nfs/dbraw/zinc/19/36/72/343193672.db2.gz UFTOHTRIMQQBQI-UHFFFAOYSA-N 0 0 147.181 1.019 10 30 ADEERN C[C@H](O)c1ccc(C#N)nc1 39050711 343193749 /nfs/dbraw/zinc/19/37/49/343193749.db2.gz FAJCHKLYSXVKRC-LURJTMIESA-N 0 0 148.165 1.007 10 30 ADEERN C[C@H](O)c1cc(C#N)ccn1 39051970 343194019 /nfs/dbraw/zinc/19/40/19/343194019.db2.gz SWIPZFANOCNCDM-LURJTMIESA-N 0 0 148.165 1.007 10 30 ADEERN Cc1cc(CC=O)ccc1O 39059203 343195060 /nfs/dbraw/zinc/19/50/60/343195060.db2.gz BUACKZOZMOQLGI-UHFFFAOYSA-N 0 0 150.177 1.442 10 30 ADEERN CC1(C)CC[C@@](C)(C=O)O1 39061169 343195073 /nfs/dbraw/zinc/19/50/73/343195073.db2.gz SYMQGMSXDUPQTL-QMMMGPOBSA-N 0 0 142.198 1.533 10 30 ADEERN Cc1cc(O)ccc1CC#N 39059050 343195187 /nfs/dbraw/zinc/19/51/87/343195187.db2.gz WTDOOXGOVBKHHV-UHFFFAOYSA-N 0 0 147.177 1.767 10 30 ADEERN CC1(C)CC[C@](C)(C=O)O1 39061171 343195191 /nfs/dbraw/zinc/19/51/91/343195191.db2.gz SYMQGMSXDUPQTL-MRVPVSSYSA-N 0 0 142.198 1.533 10 30 ADEERN Cc1cc(C#N)c(C)c(C=O)c1 39063334 343195452 /nfs/dbraw/zinc/19/54/52/343195452.db2.gz SQEULRFFZKWQQG-UHFFFAOYSA-N 0 0 159.188 1.988 10 30 ADEERN Cc1cc(C=O)c(C)cc1C#N 39063336 343195458 /nfs/dbraw/zinc/19/54/58/343195458.db2.gz WIAIDBGGNHFFNI-UHFFFAOYSA-N 0 0 159.188 1.988 10 30 ADEERN Cc1cccc(CC#N)c1C=O 39063387 343195503 /nfs/dbraw/zinc/19/55/03/343195503.db2.gz FKAWFPWFDGUCSS-UHFFFAOYSA-N 0 0 159.188 1.874 10 30 ADEERN CCc1c(C#N)cccc1C=O 39063397 343195553 /nfs/dbraw/zinc/19/55/53/343195553.db2.gz VARPXINPZZMLRM-UHFFFAOYSA-N 0 0 159.188 1.933 10 30 ADEERN Cc1ccc(CC#N)c(C=O)c1 39063385 343195581 /nfs/dbraw/zinc/19/55/81/343195581.db2.gz IWPPJZFOQARCDS-UHFFFAOYSA-N 0 0 159.188 1.874 10 30 ADEERN C[C@H](CC#N)n1cccc1 39078123 343196594 /nfs/dbraw/zinc/19/65/94/343196594.db2.gz BQRYAWMCOLNCRS-MRVPVSSYSA-N 0 0 134.182 1.963 10 30 ADEERN CN(C)c1cc(CS)ccn1 39082528 343197500 /nfs/dbraw/zinc/19/75/00/343197500.db2.gz WQXDGRHYAWSTIP-UHFFFAOYSA-N 0 0 168.265 1.577 10 30 ADEERN CN/N=C\c1ccccc1F 39088470 343197611 /nfs/dbraw/zinc/19/76/11/343197611.db2.gz GMIIRRQEKZETJF-WDZFZDKYSA-N 0 0 152.172 1.379 10 30 ADEERN CN/N=C\c1ccc(F)cc1 39088477 343197833 /nfs/dbraw/zinc/19/78/33/343197833.db2.gz ODHIKXDZMSEZBB-WDZFZDKYSA-N 0 0 152.172 1.379 10 30 ADEERN Cc1cc(O)ccc1CC=O 39090813 343198147 /nfs/dbraw/zinc/19/81/47/343198147.db2.gz BHYLAGXLVFPDAR-UHFFFAOYSA-N 0 0 150.177 1.442 10 30 ADEERN C=C[C@@H](O)CNC(=O)OC(C)(C)C 39091120 343198228 /nfs/dbraw/zinc/19/82/28/343198228.db2.gz FBTJXGHOIORLFL-SSDOTTSWSA-N 0 0 187.239 1.058 10 30 ADEERN CC(C)c1ncnc(N)c1C#N 39103831 343198810 /nfs/dbraw/zinc/19/88/10/343198810.db2.gz DVMNABZCPDEWCT-UHFFFAOYSA-N 0 0 162.196 1.054 10 30 ADEERN CC(C)c1cnc(N)c(C#N)c1 39103787 343198884 /nfs/dbraw/zinc/19/88/84/343198884.db2.gz WWTCHXBZADGKGR-UHFFFAOYSA-N 0 0 161.208 1.659 10 30 ADEERN Cc1cc(CC#N)nc(C(C)C)n1 39104853 343199300 /nfs/dbraw/zinc/19/93/00/343199300.db2.gz FETVMZZIWBMLEG-UHFFFAOYSA-N 0 0 175.235 1.975 10 30 ADEERN Cc1nc2ccccc2[n+]([O-])c1C#N 39115122 343200970 /nfs/dbraw/zinc/20/09/70/343200970.db2.gz OOAAXJMYHHOYOY-UHFFFAOYSA-N 0 0 185.186 1.048 10 30 ADEERN Cc1cc2c(cc1C#N)NC(=O)CN2 39115233 343201301 /nfs/dbraw/zinc/20/13/01/343201301.db2.gz XWLUIYSUIHFKNP-UHFFFAOYSA-N 0 0 187.202 1.231 10 30 ADEERN Cc1ccc2c(c1C#N)NCC(=O)N2 39115225 343201314 /nfs/dbraw/zinc/20/13/14/343201314.db2.gz FYRYLKZQUVHXKC-UHFFFAOYSA-N 0 0 187.202 1.231 10 30 ADEERN Cc1cnc2c(C#N)cccc2n1 39121587 343202535 /nfs/dbraw/zinc/20/25/35/343202535.db2.gz IUDYRNZOBOWJQD-UHFFFAOYSA-N 0 0 169.187 1.810 10 30 ADEERN C=CCC(=O)N1CCCC1=S 39124698 343202719 /nfs/dbraw/zinc/20/27/19/343202719.db2.gz WYNYIDZAHLHQED-UHFFFAOYSA-N 0 0 169.249 1.512 10 30 ADEERN Cc1cccc2c1C[C@H]1O[C@@H]21 39128805 343202843 /nfs/dbraw/zinc/20/28/43/343202843.db2.gz JXUJQVIGWLHKQG-ZJUUUORDSA-N 0 0 146.189 1.991 10 30 ADEERN CC1(C)O[C@@H]1CCC=O 39132036 343202862 /nfs/dbraw/zinc/20/28/62/343202862.db2.gz UWPQLNCIOLEWJE-ZCFIWIBFSA-N 0 0 128.171 1.143 10 30 ADEERN C[C@H]1O[C@H]1c1ccccc1O 39132209 343202866 /nfs/dbraw/zinc/20/28/66/343202866.db2.gz UDWRUDHPUPSLCD-HZGVNTEJSA-N 0 0 150.177 1.852 10 30 ADEERN CCCCCC[C@@H](C#N)NC(C)=O 39126456 343202891 /nfs/dbraw/zinc/20/28/91/343202891.db2.gz FBEHQXZYWPGRGX-JTQLQIEISA-N 0 0 182.267 1.985 10 30 ADEERN CC[C@@H]1CCC[C@@H]2O[C@@H]21 39132017 343202922 /nfs/dbraw/zinc/20/29/22/343202922.db2.gz HEHBHCRLIYBRAN-GJMOJQLCSA-N 0 0 126.199 1.964 10 30 ADEERN CCCCCC[C@H](C#N)NC(C)=O 39126457 343202989 /nfs/dbraw/zinc/20/29/89/343202989.db2.gz FBEHQXZYWPGRGX-SNVBAGLBSA-N 0 0 182.267 1.985 10 30 ADEERN CC1(C)O[C@H]1CCC=O 39132035 343203006 /nfs/dbraw/zinc/20/30/06/343203006.db2.gz UWPQLNCIOLEWJE-LURJTMIESA-N 0 0 128.171 1.143 10 30 ADEERN Cc1cccc2c1C[C@@H]1O[C@H]21 39128804 343203009 /nfs/dbraw/zinc/20/30/09/343203009.db2.gz JXUJQVIGWLHKQG-VHSXEESVSA-N 0 0 146.189 1.991 10 30 ADEERN C[C@H]1O[C@@H]1c1ccccc1O 39132211 343203085 /nfs/dbraw/zinc/20/30/85/343203085.db2.gz UDWRUDHPUPSLCD-MUWHJKNJSA-N 0 0 150.177 1.852 10 30 ADEERN CC1(C)C[C@@H]2O[C@@H]2C1 39132348 343203090 /nfs/dbraw/zinc/20/30/90/343203090.db2.gz UOBKXNXAZOVKSW-OLQVQODUSA-N 0 0 112.172 1.574 10 30 ADEERN CC[C@@H]1C[C@H]2O[C@H]2CCO1 39131939 343203109 /nfs/dbraw/zinc/20/31/09/343203109.db2.gz DFKDZQONWPGPEQ-GJMOJQLCSA-N 0 0 142.198 1.343 10 30 ADEERN C[C@]12C[C@@H]3O[C@@H]3C[C@@]1(C)O2 39132053 343203129 /nfs/dbraw/zinc/20/31/29/343203129.db2.gz GNAFJQHZOSIZMI-KVFPUHGPSA-N 0 0 140.182 1.095 10 30 ADEERN Cc1cc2cccc(C#N)n2n1 39133849 343203488 /nfs/dbraw/zinc/20/34/88/343203488.db2.gz GTOGRXQJFNGFJA-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1ncsc1C[C@H]1CO1 39134634 343203710 /nfs/dbraw/zinc/20/37/10/343203710.db2.gz RGAGFLWVVNZTOJ-LURJTMIESA-N 0 0 155.222 1.393 10 30 ADEERN Cc1ncsc1C[C@@H]1CO1 39134633 343203727 /nfs/dbraw/zinc/20/37/27/343203727.db2.gz RGAGFLWVVNZTOJ-ZCFIWIBFSA-N 0 0 155.222 1.393 10 30 ADEERN Cc1cnc2cc(C#N)ccc2n1 39134261 343203768 /nfs/dbraw/zinc/20/37/68/343203768.db2.gz GODJBZRKTRAHQB-UHFFFAOYSA-N 0 0 169.187 1.810 10 30 ADEERN CCc1cc(C)nc(N)c1C#N 39135685 343203959 /nfs/dbraw/zinc/20/39/59/343203959.db2.gz OYKPYWYBGLWWAC-UHFFFAOYSA-N 0 0 161.208 1.406 10 30 ADEERN CCc1nc(N)c(C#N)cc1C 39135583 343204011 /nfs/dbraw/zinc/20/40/11/343204011.db2.gz UYLNRNYAUAQHAM-UHFFFAOYSA-N 0 0 161.208 1.406 10 30 ADEERN Cc1cc(C)c(C#N)c(N)c1N 39135646 343204024 /nfs/dbraw/zinc/20/40/24/343204024.db2.gz MMXRUEODEADSFO-UHFFFAOYSA-N 0 0 161.208 1.340 10 30 ADEERN CC(C)c1ccc(C#N)c(N)n1 39135620 343204120 /nfs/dbraw/zinc/20/41/20/343204120.db2.gz JJFYIFLASFSUFP-UHFFFAOYSA-N 0 0 161.208 1.659 10 30 ADEERN Cc1ccc(OCC#N)cc1N 39136082 343204148 /nfs/dbraw/zinc/20/41/48/343204148.db2.gz JHIQNGHHTVAADT-UHFFFAOYSA-N 0 0 162.192 1.480 10 30 ADEERN CN(C)c1cccc(N)c1C#N 39135588 343204224 /nfs/dbraw/zinc/20/42/24/343204224.db2.gz GMUKLCIITDSDDC-UHFFFAOYSA-N 0 0 161.208 1.206 10 30 ADEERN Cc1cc2c(o1)C(=O)C=CC2=O 39136518 343204375 /nfs/dbraw/zinc/20/43/75/343204375.db2.gz OUJAGRAMAGJLNH-UHFFFAOYSA-N 0 0 162.144 1.523 10 30 ADEERN Cc1coc2c1C(=O)C=CC2=O 39136427 343204452 /nfs/dbraw/zinc/20/44/52/343204452.db2.gz YSGHGBPQKAQBID-UHFFFAOYSA-N 0 0 162.144 1.523 10 30 ADEERN C/C(=N/N)c1ccc(O)cc1 39136674 343204463 /nfs/dbraw/zinc/20/44/63/343204463.db2.gz YJGQJJIPPGVQCE-POHAHGRESA-N 0 0 150.181 1.075 10 30 ADEERN N/N=C(/c1ccccc1)C1CC1 39136611 343204548 /nfs/dbraw/zinc/20/45/48/343204548.db2.gz QHSXXFFNWCTFPC-BENRWUELSA-N 0 0 160.220 1.759 10 30 ADEERN N#Cc1cc2cc(N)ccc2o1 39136463 343204588 /nfs/dbraw/zinc/20/45/88/343204588.db2.gz UCCXRMZSRHGTSP-UHFFFAOYSA-N 0 0 158.160 1.887 10 30 ADEERN C=C(C)[C@@H](O)c1ccccc1N 39147613 343204773 /nfs/dbraw/zinc/20/47/73/343204773.db2.gz FIDYWLPHXXUBST-SNVBAGLBSA-N 0 0 163.220 1.878 10 30 ADEERN O=C(/C=C/CO)c1ccccc1 39147598 343204904 /nfs/dbraw/zinc/20/49/04/343204904.db2.gz DJJGRVVIVRCHRI-QPJJXVBHSA-N 0 0 162.188 1.418 10 30 ADEERN C=C(C)[C@H](O)c1ccccc1N 39147612 343204985 /nfs/dbraw/zinc/20/49/85/343204985.db2.gz FIDYWLPHXXUBST-JTQLQIEISA-N 0 0 163.220 1.878 10 30 ADEERN CCn1c(C#N)nc2ccccc2c1=O 39149104 343204993 /nfs/dbraw/zinc/20/49/93/343204993.db2.gz MBCCEJNUZXUUBE-UHFFFAOYSA-N 0 0 199.213 1.288 10 30 ADEERN C=C[C@@H](C)[C@H](O)C(C)C 39167991 343205093 /nfs/dbraw/zinc/20/50/93/343205093.db2.gz JRWCUTVCSGZAQO-HTQZYQBOSA-N 0 0 128.215 1.825 10 30 ADEERN OC/C=C\C#Cc1ccccc1 39168182 343205238 /nfs/dbraw/zinc/20/52/38/343205238.db2.gz JSNIMQCVEHRHSB-KXFIGUGUSA-N 0 0 158.200 1.587 10 30 ADEERN Cc1ccc([C@@H](O)C=O)cc1 39201469 343205968 /nfs/dbraw/zinc/20/59/68/343205968.db2.gz RAYOBZZZVWFDKL-VIFPVBQESA-N 0 0 150.177 1.227 10 30 ADEERN C[C@]1(c2ccncc2)CO1 39220222 343206766 /nfs/dbraw/zinc/20/67/66/343206766.db2.gz KUEKLFGFLZUCLQ-MRVPVSSYSA-N 0 0 135.166 1.327 10 30 ADEERN COC(=O)CCCCCC#N 39222811 343206769 /nfs/dbraw/zinc/20/67/69/343206769.db2.gz GQFYOUFBNQTCHT-UHFFFAOYSA-N 0 0 155.197 1.633 10 30 ADEERN C[C@H]1CC[C@@H](C#N)C1=O 39234194 343206982 /nfs/dbraw/zinc/20/69/82/343206982.db2.gz USHWHXMBAAREQV-WDSKDSINSA-N 0 0 123.155 1.125 10 30 ADEERN C=C(CO)Cc1ccccc1 39234552 343207021 /nfs/dbraw/zinc/20/70/21/343207021.db2.gz AFCDISCXJYNYGZ-UHFFFAOYSA-N 0 0 148.205 1.778 10 30 ADEERN C=C1O[C@H](C)CC(=O)C1C(=O)OCC 39233165 343207031 /nfs/dbraw/zinc/20/70/31/343207031.db2.gz XZZVFYXYTHUGOS-ZCFIWIBFSA-N 0 0 198.218 1.201 10 30 ADEERN CC1=CC(=O)[C@@H](C)CC1 39234094 343207053 /nfs/dbraw/zinc/20/70/53/343207053.db2.gz OVOFNHFSEHYGOR-ZETCQYMHSA-N 0 0 124.183 1.932 10 30 ADEERN CCC#C[C@H](O)CCC 39234775 343207062 /nfs/dbraw/zinc/20/70/62/343207062.db2.gz RYHRYVVZOMXFPO-MRVPVSSYSA-N 0 0 126.199 1.561 10 30 ADEERN CC1=CC(=O)[C@H](C)CC1 39234093 343207083 /nfs/dbraw/zinc/20/70/83/343207083.db2.gz OVOFNHFSEHYGOR-SSDOTTSWSA-N 0 0 124.183 1.932 10 30 ADEERN C[C@@H]1CC[C@H](C#N)C1=O 39234191 343207101 /nfs/dbraw/zinc/20/71/01/343207101.db2.gz USHWHXMBAAREQV-PHDIDXHHSA-N 0 0 123.155 1.125 10 30 ADEERN C=C[C@H](C)CC(=O)OCC 39234783 343207120 /nfs/dbraw/zinc/20/71/20/343207120.db2.gz AUAKFHKYJDJBKI-ZETCQYMHSA-N 0 0 142.198 1.762 10 30 ADEERN Cc1cccc(CCS)n1 39235553 343207141 /nfs/dbraw/zinc/20/71/41/343207141.db2.gz DEYYYEPGYWFRCU-UHFFFAOYSA-N 0 0 153.250 1.862 10 30 ADEERN CCC#C[C@@H](O)CCC 39234774 343207147 /nfs/dbraw/zinc/20/71/47/343207147.db2.gz RYHRYVVZOMXFPO-QMMMGPOBSA-N 0 0 126.199 1.561 10 30 ADEERN C=C1O[C@@H](C)CC(=O)C1C(=O)OCC 39233166 343207181 /nfs/dbraw/zinc/20/71/81/343207181.db2.gz XZZVFYXYTHUGOS-LURJTMIESA-N 0 0 198.218 1.201 10 30 ADEERN C[C@H]1CC[C@H](C#N)C1=O 39234192 343207193 /nfs/dbraw/zinc/20/71/93/343207193.db2.gz USHWHXMBAAREQV-NTSWFWBYSA-N 0 0 123.155 1.125 10 30 ADEERN CCC/C=N/OCC 39240474 343207400 /nfs/dbraw/zinc/20/74/00/343207400.db2.gz XQEKDKWVNICAHP-VOTSOKGWSA-N 0 0 115.176 1.809 10 30 ADEERN COC(CCCCC#N)OC 39238218 343207416 /nfs/dbraw/zinc/20/74/16/343207416.db2.gz LEJWHWBZIDSPHS-UHFFFAOYSA-N 0 0 157.213 1.689 10 30 ADEERN COc1ncc(N=[N+]=[N-])cn1 39239622 343207509 /nfs/dbraw/zinc/20/75/09/343207509.db2.gz ZKAQOOMKXVYADN-UHFFFAOYSA-N 0 0 151.129 1.427 10 30 ADEERN C=C(C)/C=C/CC(=O)OC 39244183 343207796 /nfs/dbraw/zinc/20/77/96/343207796.db2.gz UNFIAPUZOORWPF-SNAWJCMRSA-N 0 0 140.182 1.682 10 30 ADEERN C[C@H]1CCC[C@H]1C=O 39243555 343207850 /nfs/dbraw/zinc/20/78/50/343207850.db2.gz VPIXRTSTGGIYQW-BQBZGAKWSA-N 0 0 112.172 1.622 10 30 ADEERN C#CCOC(=O)c1ccc(N)cc1 39244401 343207870 /nfs/dbraw/zinc/20/78/70/343207870.db2.gz OZMCNBBWVCBNAD-UHFFFAOYSA-N 0 0 175.187 1.059 10 30 ADEERN C[C@H]1CCC[C@@H]1C=O 39243553 343207882 /nfs/dbraw/zinc/20/78/82/343207882.db2.gz VPIXRTSTGGIYQW-NKWVEPMBSA-N 0 0 112.172 1.622 10 30 ADEERN CCCC#C[C@@H](O)CCC 39249416 343208052 /nfs/dbraw/zinc/20/80/52/343208052.db2.gz KPRSFXSPHCXROC-VIFPVBQESA-N 0 0 140.226 1.951 10 30 ADEERN C=C[C@@H]1C[C@]1(C(C)=O)C(=O)OCC 39248873 343208127 /nfs/dbraw/zinc/20/81/27/343208127.db2.gz UJMWGCVKSJYQHL-PSASIEDQSA-N 0 0 182.219 1.331 10 30 ADEERN C=CCC(=O)C(F)(F)F 39477288 343212948 /nfs/dbraw/zinc/21/29/48/343212948.db2.gz IINNVZCOVDRALE-UHFFFAOYSA-N 0 0 138.088 1.694 10 30 ADEERN C=C[C@H]1C[C@@]1(C(C)=O)C(=O)OCC 39248870 343208159 /nfs/dbraw/zinc/20/81/59/343208159.db2.gz UJMWGCVKSJYQHL-WPRPVWTQSA-N 0 0 182.219 1.331 10 30 ADEERN C=C[C@H]1C[C@]1(C(C)=O)C(=O)OCC 39248871 343208188 /nfs/dbraw/zinc/20/81/88/343208188.db2.gz UJMWGCVKSJYQHL-WCBMZHEXSA-N 0 0 182.219 1.331 10 30 ADEERN N=NC=CCc1ccccc1 39248739 343208229 /nfs/dbraw/zinc/20/82/29/343208229.db2.gz DVMLCXMWEVZIBI-VCABWLAWSA-N 0 0 146.193 1.644 10 30 ADEERN CCCC#C[C@H](O)CCC 39249415 343208247 /nfs/dbraw/zinc/20/82/47/343208247.db2.gz KPRSFXSPHCXROC-SECBINFHSA-N 0 0 140.226 1.951 10 30 ADEERN C=C[C@@H](C)[C@@H](O)C(C)C 39253866 343208317 /nfs/dbraw/zinc/20/83/17/343208317.db2.gz JRWCUTVCSGZAQO-SFYZADRCSA-N 0 0 128.215 1.825 10 30 ADEERN CC#CCCS 39252730 343208343 /nfs/dbraw/zinc/20/83/43/343208343.db2.gz SKJXBVIVOIFJRY-UHFFFAOYSA-N 0 0 100.186 1.330 10 30 ADEERN C[C@H]1C=CCC[C@H]1C=O 39254596 343208380 /nfs/dbraw/zinc/20/83/80/343208380.db2.gz OZZQRADTCITSML-YUMQZZPRSA-N 0 0 124.183 1.788 10 30 ADEERN C#CC(C)(C)C(=O)CC#N 39625792 343213419 /nfs/dbraw/zinc/21/34/19/343213419.db2.gz RKAPAWOCSBZFOC-UHFFFAOYSA-N 0 0 135.166 1.129 10 30 ADEERN CCCCC(C=O)=C(C)O 39254200 343208416 /nfs/dbraw/zinc/20/84/16/343208416.db2.gz WSGFQESEXWMXEK-MRVPVSSYSA-N 0 0 142.198 1.581 10 30 ADEERN C=C[C@H](C)[C@@H](O)C(C)C 39253865 343208477 /nfs/dbraw/zinc/20/84/77/343208477.db2.gz JRWCUTVCSGZAQO-YUMQZZPRSA-N 0 0 128.215 1.825 10 30 ADEERN CCCCC(C=O)=C(C)O 39254199 343208479 /nfs/dbraw/zinc/20/84/79/343208479.db2.gz WSGFQESEXWMXEK-QMMMGPOBSA-N 0 0 142.198 1.581 10 30 ADEERN COC(=O)/C=C/C(=O)CC(C)C 39268359 343209088 /nfs/dbraw/zinc/20/90/88/343209088.db2.gz QQOLLEMAQFBLDA-SNAWJCMRSA-N 0 0 170.208 1.331 10 30 ADEERN C=CC[C@H](O)/C(C)=C/C 39262481 343209093 /nfs/dbraw/zinc/20/90/93/343209093.db2.gz DZMNWBJXNUQUME-IVGLGHLBSA-N 0 0 126.199 1.890 10 30 ADEERN C=CC[C@@H](O)/C(C)=C/C 39262479 343209115 /nfs/dbraw/zinc/20/91/15/343209115.db2.gz DZMNWBJXNUQUME-WVXIBAHESA-N 0 0 126.199 1.890 10 30 ADEERN CCCC[C@@]1(C)CO1 39261675 343209197 /nfs/dbraw/zinc/20/91/97/343209197.db2.gz ZTCDEKMURLCFQJ-ZETCQYMHSA-N 0 0 114.188 1.966 10 30 ADEERN CC1(C)C[C@H]1CC=O 39270168 343209322 /nfs/dbraw/zinc/20/93/22/343209322.db2.gz STASMENWCCESJO-ZCFIWIBFSA-N 0 0 112.172 1.622 10 30 ADEERN C[C@H]1C[C@H]1CC=O 39270166 343209397 /nfs/dbraw/zinc/20/93/97/343209397.db2.gz DOVCULRHFVSCAL-NTSWFWBYSA-N 0 0 98.145 1.231 10 30 ADEERN C[C@H]1C[C@@H]1CC=O 39270164 343209400 /nfs/dbraw/zinc/20/94/00/343209400.db2.gz DOVCULRHFVSCAL-WDSKDSINSA-N 0 0 98.145 1.231 10 30 ADEERN C[C@H]1O[C@H]1COCc1ccccc1 39274395 343209421 /nfs/dbraw/zinc/20/94/21/343209421.db2.gz XXYWCMMODULAAA-KOLCDFICSA-N 0 0 178.231 1.991 10 30 ADEERN CNc1cccc([N+](=O)[O-])c1C#N 39271594 343209459 /nfs/dbraw/zinc/20/94/59/343209459.db2.gz WSSCWHPVDHJUAU-UHFFFAOYSA-N 0 0 177.163 1.508 10 30 ADEERN N#CCNc1ccc([N+](=O)[O-])cc1 39308698 343210431 /nfs/dbraw/zinc/21/04/31/343210431.db2.gz HGEQJRBNWNKPIA-UHFFFAOYSA-N 0 0 177.163 1.530 10 30 ADEERN C#CCNP(=O)(OCC)OCC 39296509 343210059 /nfs/dbraw/zinc/21/00/59/343210059.db2.gz WDIIYASOPZECHL-UHFFFAOYSA-N 0 0 191.167 1.390 10 30 ADEERN CC(=O)C#Cc1ccc(C)cc1 39297594 343210111 /nfs/dbraw/zinc/21/01/11/343210111.db2.gz IBBJVOOWGINANG-UHFFFAOYSA-N 0 0 158.200 1.936 10 30 ADEERN Cc1cccc(C)c1N/C(N)=N/O 39297617 343210124 /nfs/dbraw/zinc/21/01/24/343210124.db2.gz GVALMCCOJSZUKI-UHFFFAOYSA-N 0 0 179.223 1.419 10 30 ADEERN CC(C)[C@@H]1CC(=O)C=CO1 39286851 343210189 /nfs/dbraw/zinc/21/01/89/343210189.db2.gz JFUCHRFCYSXKGC-QMMMGPOBSA-N 0 0 140.182 1.514 10 30 ADEERN CC(C)[C@H]1CC(=O)C=CO1 39286852 343210195 /nfs/dbraw/zinc/21/01/95/343210195.db2.gz JFUCHRFCYSXKGC-MRVPVSSYSA-N 0 0 140.182 1.514 10 30 ADEERN CCC(=O)/C(C)=C/N(C)C 39319649 343210245 /nfs/dbraw/zinc/21/02/45/343210245.db2.gz BOUIVAQMYYBWPI-VOTSOKGWSA-N 0 0 141.214 1.431 10 30 ADEERN Cc1nnc(N=[N+]=[N-])s1 39311228 343210396 /nfs/dbraw/zinc/21/03/96/343210396.db2.gz MEAPDMXIEKEBJI-UHFFFAOYSA-N 0 0 141.159 1.788 10 30 ADEERN CC(C)S[C@@H](C)C=O 39310941 343210491 /nfs/dbraw/zinc/21/04/91/343210491.db2.gz XHPCQTSNODQLMW-LURJTMIESA-N 0 0 132.228 1.715 10 30 ADEERN CC(C)S[C@H](C)C=O 39310942 343210535 /nfs/dbraw/zinc/21/05/35/343210535.db2.gz XHPCQTSNODQLMW-ZCFIWIBFSA-N 0 0 132.228 1.715 10 30 ADEERN CC[C@](O)(C=O)c1ccccc1 39318601 343210611 /nfs/dbraw/zinc/21/06/11/343210611.db2.gz KLENTYZJTXGAID-JTQLQIEISA-N 0 0 164.204 1.483 10 30 ADEERN CCc1nc(C#N)c(C#N)nc1Cl 39336215 343210726 /nfs/dbraw/zinc/21/07/26/343210726.db2.gz QZDUYDPDUKPHAY-UHFFFAOYSA-N 0 0 192.609 1.436 10 30 ADEERN Oc1ccc(OC[C@H]2CO2)cc1 39321707 343210874 /nfs/dbraw/zinc/21/08/74/343210874.db2.gz MBMUWELGNWWSKI-VIFPVBQESA-N 0 0 166.176 1.170 10 30 ADEERN C#CCOCc1ccc2c(c1)OCO2 39341143 343210953 /nfs/dbraw/zinc/21/09/53/343210953.db2.gz RQZCEUBRQCBSNR-UHFFFAOYSA-N 0 0 190.198 1.565 10 30 ADEERN Oc1ccc(OC[C@@H]2CO2)cc1 39321705 343210972 /nfs/dbraw/zinc/21/09/72/343210972.db2.gz MBMUWELGNWWSKI-SECBINFHSA-N 0 0 166.176 1.170 10 30 ADEERN C#CCSc1ncc(Cl)cn1 39349060 343211066 /nfs/dbraw/zinc/21/10/66/343211066.db2.gz KCFLVIFHMXKXSG-UHFFFAOYSA-N 0 0 184.651 1.855 10 30 ADEERN Cc1ccc([C@H](O)CC#N)cc1 39368567 343211153 /nfs/dbraw/zinc/21/11/53/343211153.db2.gz HTMRHSQTWGSYKW-SNVBAGLBSA-N 0 0 161.204 1.942 10 30 ADEERN C=CCC(=O)NC(C)(C)C 39351734 343211303 /nfs/dbraw/zinc/21/13/03/343211303.db2.gz AGNQGLOPQGRQHW-UHFFFAOYSA-N 0 0 141.214 1.477 10 30 ADEERN Cc1ccc([C@@H](O)CC#N)cc1 39368568 343211308 /nfs/dbraw/zinc/21/13/08/343211308.db2.gz HTMRHSQTWGSYKW-JTQLQIEISA-N 0 0 161.204 1.942 10 30 ADEERN CON=C(C1CC1)C1CC1 39377336 343211590 /nfs/dbraw/zinc/21/15/90/343211590.db2.gz WUMJOINUYGWRRS-UHFFFAOYSA-N 0 0 139.198 1.809 10 30 ADEERN CO/C=C(\Br)C(C)=O 39395305 343211816 /nfs/dbraw/zinc/21/18/16/343211816.db2.gz XLKLSWJVKFKHAE-HYXAFXHYSA-N 0 0 179.013 1.458 10 30 ADEERN COc1ccc(C#N)c(C)c1[N+](=O)[O-] 39392142 343211882 /nfs/dbraw/zinc/21/18/82/343211882.db2.gz BDEUCDKGISOHNL-UHFFFAOYSA-N 0 0 192.174 1.784 10 30 ADEERN Oc1ccccc1SC[C@@H]1CO1 39392372 343211959 /nfs/dbraw/zinc/21/19/59/343211959.db2.gz QQOZDYWIFJYEKC-ZETCQYMHSA-N 0 0 182.244 1.883 10 30 ADEERN Oc1ccccc1SC[C@H]1CO1 39392373 343211973 /nfs/dbraw/zinc/21/19/73/343211973.db2.gz QQOZDYWIFJYEKC-SSDOTTSWSA-N 0 0 182.244 1.883 10 30 ADEERN CCCCC#CCC=O 39399946 343211975 /nfs/dbraw/zinc/21/19/75/343211975.db2.gz JWVVZHHIPQFCDF-UHFFFAOYSA-N 0 0 124.183 1.769 10 30 ADEERN CC1=C[C@@H](C)CCC1=O 39408398 343212231 /nfs/dbraw/zinc/21/22/31/343212231.db2.gz TVHHCKFOVFGZBC-LURJTMIESA-N 0 0 124.183 1.932 10 30 ADEERN C[C@]1(C#N)CCCC1=O 39424484 343212699 /nfs/dbraw/zinc/21/26/99/343212699.db2.gz KJRMGWZKDHKBCY-SSDOTTSWSA-N 0 0 123.155 1.269 10 30 ADEERN C#CCCCCCOS(C)(=O)=O 39437993 343212838 /nfs/dbraw/zinc/21/28/38/343212838.db2.gz FUNSIYQMQAJOGB-UHFFFAOYSA-N 0 0 190.264 1.156 10 30 ADEERN C=C(C(C)=O)C(F)(F)F 39477293 343212974 /nfs/dbraw/zinc/21/29/74/343212974.db2.gz XHMOTVHYEXUHIW-UHFFFAOYSA-N 0 0 138.088 1.694 10 30 ADEERN C[C@H](S)C[C@@H](C)O 39617859 343213240 /nfs/dbraw/zinc/21/32/40/343213240.db2.gz AKFMLHKPSQIJJW-UHNVWZDZSA-N 0 0 120.217 1.076 10 30 ADEERN C#CC[C@@]1(C)CCC(=O)O1 39617835 343213243 /nfs/dbraw/zinc/21/32/43/343213243.db2.gz HEGCMWSNTHDSTK-QMMMGPOBSA-N 0 0 138.166 1.105 10 30 ADEERN C=CCCC(=O)NCCCC 39629541 343213249 /nfs/dbraw/zinc/21/32/49/343213249.db2.gz GGMXKJPSVLVMHG-UHFFFAOYSA-N 0 0 155.241 1.869 10 30 ADEERN C[C@H](O)C[C@H](C)S 39617858 343213317 /nfs/dbraw/zinc/21/33/17/343213317.db2.gz AKFMLHKPSQIJJW-WHFBIAKZSA-N 0 0 120.217 1.076 10 30 ADEERN C#CC[C@]1(C)CCC(=O)O1 39617836 343213319 /nfs/dbraw/zinc/21/33/19/343213319.db2.gz HEGCMWSNTHDSTK-MRVPVSSYSA-N 0 0 138.166 1.105 10 30 ADEERN C=C(C)OC(=O)CC(C)=O 39629559 343213338 /nfs/dbraw/zinc/21/33/38/343213338.db2.gz DYXMYVMKZYLWIX-UHFFFAOYSA-N 0 0 142.154 1.042 10 30 ADEERN CC(C)[C@@H](C#N)N1CCCC1 39651280 343213540 /nfs/dbraw/zinc/21/35/40/343213540.db2.gz UCPLLNRYKAWAQN-SECBINFHSA-N 0 0 152.241 1.630 10 30 ADEERN CC1(CC=O)CC1 39651244 343213586 /nfs/dbraw/zinc/21/35/86/343213586.db2.gz YFOXKGAEDFHNSR-UHFFFAOYSA-N 0 0 98.145 1.376 10 30 ADEERN CCC(=O)OC(C)(C)C#N 39647331 343213656 /nfs/dbraw/zinc/21/36/56/343213656.db2.gz XOVBKLWRZLGSGD-UHFFFAOYSA-N 0 0 141.170 1.242 10 30 ADEERN CC(C)[C@H](C#N)N1CCCC1 39651281 343213667 /nfs/dbraw/zinc/21/36/67/343213667.db2.gz UCPLLNRYKAWAQN-VIFPVBQESA-N 0 0 152.241 1.630 10 30 ADEERN O=C[C@H]1O[C@@H]1c1ccc(Cl)cc1 39644155 343213791 /nfs/dbraw/zinc/21/37/91/343213791.db2.gz GHSBJUSUZPSORT-RKDXNWHRSA-N 0 0 182.606 1.979 10 30 ADEERN CNC(=O)O/N=C(\C)C1CC1 40166269 343215280 /nfs/dbraw/zinc/21/52/80/343215280.db2.gz UWGARNNRQNPMCS-WEVVVXLNSA-N 0 0 156.185 1.128 10 30 ADEERN Cc1cc(=O)c2ccccc2n1CC#N 40174209 343215464 /nfs/dbraw/zinc/21/54/64/343215464.db2.gz RQPUUTANDGUAQV-UHFFFAOYSA-N 0 0 198.225 1.834 10 30 ADEERN Cc1nnc(NC(C)C)c(C#N)c1C 40217616 343215578 /nfs/dbraw/zinc/21/55/78/343215578.db2.gz UTCSLWWJEIEETD-UHFFFAOYSA-N 0 0 190.250 1.785 10 30 ADEERN CCCN[C@@](C)(C#N)c1ccccn1 40177188 343215642 /nfs/dbraw/zinc/21/56/42/343215642.db2.gz GBKBUVINXDAVMS-NSHDSACASA-N 0 0 189.262 1.820 10 30 ADEERN C[C@H](C#N)NC(=O)Nc1ccccc1 40220914 343215681 /nfs/dbraw/zinc/21/56/81/343215681.db2.gz WXBUFLITEHBBBC-MRVPVSSYSA-N 0 0 189.218 1.720 10 30 ADEERN C[C@H]1C[C@H]1C(=O)NC1(C#N)CCCC1 40216326 343215685 /nfs/dbraw/zinc/21/56/85/343215685.db2.gz RZBHOQUVHNMKMB-DTWKUNHWSA-N 0 0 192.262 1.595 10 30 ADEERN CCCN[C@@](C)(C#N)c1ccncc1 40177186 343215823 /nfs/dbraw/zinc/21/58/23/343215823.db2.gz WYVBYBAIBLAJLO-NSHDSACASA-N 0 0 189.262 1.820 10 30 ADEERN Cc1nnc(N(C)C)c(C#N)c1C 40217641 343215858 /nfs/dbraw/zinc/21/58/58/343215858.db2.gz QYHPAKFVLZJJIQ-UHFFFAOYSA-N 0 0 176.223 1.031 10 30 ADEERN CC[C@H](C)C(=O)NC1(C#N)CCCC1 40216983 343215873 /nfs/dbraw/zinc/21/58/73/343215873.db2.gz PVACBKSCTPOYTR-VIFPVBQESA-N 0 0 194.278 1.985 10 30 ADEERN CC(C)CCC(=O)N[C@@H](C)C#N 40350251 343216436 /nfs/dbraw/zinc/21/64/36/343216436.db2.gz HPMMOXYUSHVRLU-QMMMGPOBSA-N 0 0 168.240 1.451 10 30 ADEERN C[C@H](C#N)NC(=O)CCc1ccco1 40350248 343216382 /nfs/dbraw/zinc/21/63/82/343216382.db2.gz OFAUVMWTKJBAKX-MRVPVSSYSA-N 0 0 192.218 1.240 10 30 ADEERN C[C@H](C#N)NC(=O)CCC1CCCC1 40350158 343216383 /nfs/dbraw/zinc/21/63/83/343216383.db2.gz ULOSTCXIWNSLPY-SECBINFHSA-N 0 0 194.278 1.985 10 30 ADEERN C[C@H](C#N)NC(=O)c1cccc(O)c1 40350465 343216397 /nfs/dbraw/zinc/21/63/97/343216397.db2.gz DLHFUZHTXHCDCN-SSDOTTSWSA-N 0 0 190.202 1.034 10 30 ADEERN CCCCC(=O)N[C@H](C)C#N 40350554 343216405 /nfs/dbraw/zinc/21/64/05/343216405.db2.gz CGXWUSSJGFQQLG-SSDOTTSWSA-N 0 0 154.213 1.205 10 30 ADEERN CCCCCC(=O)N[C@H](C)C#N 40350282 343216415 /nfs/dbraw/zinc/21/64/15/343216415.db2.gz HACCHMHZJPGXBD-MRVPVSSYSA-N 0 0 168.240 1.595 10 30 ADEERN CCCCCC(=O)N[C@@H](C)C#N 40350281 343216458 /nfs/dbraw/zinc/21/64/58/343216458.db2.gz HACCHMHZJPGXBD-QMMMGPOBSA-N 0 0 168.240 1.595 10 30 ADEERN C[C@H](C#N)NC(=O)CC(C)(C)C 40350166 343216506 /nfs/dbraw/zinc/21/65/06/343216506.db2.gz WGHOSOONPBIRMT-SSDOTTSWSA-N 0 0 168.240 1.451 10 30 ADEERN CCC(CC)C(=O)N[C@H](C)C#N 40350294 343216521 /nfs/dbraw/zinc/21/65/21/343216521.db2.gz LRYREUOCFBUVAN-SSDOTTSWSA-N 0 0 168.240 1.451 10 30 ADEERN CC(C)CCC(=O)N[C@H](C)C#N 40350252 343216544 /nfs/dbraw/zinc/21/65/44/343216544.db2.gz HPMMOXYUSHVRLU-MRVPVSSYSA-N 0 0 168.240 1.451 10 30 ADEERN CC[C@H](C)C(=O)N[C@H](C)C#N 40350458 343216634 /nfs/dbraw/zinc/21/66/34/343216634.db2.gz KUERSGYWJVWWPF-NKWVEPMBSA-N 0 0 154.213 1.061 10 30 ADEERN CCCCC(=O)N[C@@H](C)C#N 40350552 343216640 /nfs/dbraw/zinc/21/66/40/343216640.db2.gz CGXWUSSJGFQQLG-ZETCQYMHSA-N 0 0 154.213 1.205 10 30 ADEERN CC[C@H](C#N)NC(=O)c1cnoc1C 40351073 343216682 /nfs/dbraw/zinc/21/66/82/343216682.db2.gz ZVJNUQXMPJREMF-SSDOTTSWSA-N 0 0 193.206 1.015 10 30 ADEERN CC[C@H](C#N)NC(=O)C1CCC1 40351333 343216702 /nfs/dbraw/zinc/21/67/02/343216702.db2.gz GMQUKDKGVLKYJD-MRVPVSSYSA-N 0 0 166.224 1.205 10 30 ADEERN CCC[C@@H](C#N)NC(=O)[C@H]1C[C@@H]1C 40353267 343216773 /nfs/dbraw/zinc/21/67/73/343216773.db2.gz BTYKJKSPNZCXCM-CIUDSAMLSA-N 0 0 180.251 1.451 10 30 ADEERN CC[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1C 40351689 343216918 /nfs/dbraw/zinc/21/69/18/343216918.db2.gz HPDLSTQWWRTIBV-XLPZGREQSA-N 0 0 166.224 1.061 10 30 ADEERN CC[C@H](C#N)NC(=O)c1ccoc1 40351406 343216931 /nfs/dbraw/zinc/21/69/31/343216931.db2.gz FRWQMIPJSTYYPT-MRVPVSSYSA-N 0 0 178.191 1.312 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)C1CC1 40358190 343217052 /nfs/dbraw/zinc/21/70/52/343217052.db2.gz HSRANYQBLYXQDQ-VIFPVBQESA-N 0 0 166.224 1.205 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)NC(C)C 40361976 343217072 /nfs/dbraw/zinc/21/70/72/343217072.db2.gz DOSZKUPPZTXJHG-VIFPVBQESA-N 0 0 183.255 1.386 10 30 ADEERN C[C@H](C#N)NC(=O)Oc1ccccc1 40360908 343217083 /nfs/dbraw/zinc/21/70/83/343217083.db2.gz VGQTYTIFXHLNKY-MRVPVSSYSA-N 0 0 190.202 1.687 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)OC 40361860 343217089 /nfs/dbraw/zinc/21/70/89/343217089.db2.gz HHURXEJUDHPYIE-ZETCQYMHSA-N 0 0 156.185 1.035 10 30 ADEERN CC[C@H](C#N)NC(=O)NC(C)(C)C 40361122 343217094 /nfs/dbraw/zinc/21/70/94/343217094.db2.gz BZPBPKZJRSWGPP-SSDOTTSWSA-N 0 0 183.255 1.386 10 30 ADEERN CC[C@](C)(C#N)NC(=O)OC 40361862 343217120 /nfs/dbraw/zinc/21/71/20/343217120.db2.gz HHURXEJUDHPYIE-SSDOTTSWSA-N 0 0 156.185 1.035 10 30 ADEERN COC(=O)NC1(C#N)CCC(C)CC1 40361585 343217138 /nfs/dbraw/zinc/21/71/38/343217138.db2.gz YGDQGOKJBMAMPO-UHFFFAOYSA-N 0 0 196.250 1.815 10 30 ADEERN CC(C)NC(=O)NC1(C#N)CCCC1 40361431 343217151 /nfs/dbraw/zinc/21/71/51/343217151.db2.gz GSQZBOUGRWRSGK-UHFFFAOYSA-N 0 0 195.266 1.530 10 30 ADEERN COC(=O)NC1(C#N)CCCCCC1 40361737 343217152 /nfs/dbraw/zinc/21/71/52/343217152.db2.gz YCWKFNAVKGCXQB-UHFFFAOYSA-N 0 0 196.250 1.959 10 30 ADEERN CC[C@](C)(C#N)NC(=O)NC(C)C 40361978 343217180 /nfs/dbraw/zinc/21/71/80/343217180.db2.gz DOSZKUPPZTXJHG-SECBINFHSA-N 0 0 183.255 1.386 10 30 ADEERN N#CC1(NC(N)=O)CCCCCC1 40361775 343217235 /nfs/dbraw/zinc/21/72/35/343217235.db2.gz VGBHGZHVYTYPIK-UHFFFAOYSA-N 0 0 181.239 1.271 10 30 ADEERN CC1CCC(C#N)(NC(N)=O)CC1 40361624 343217239 /nfs/dbraw/zinc/21/72/39/343217239.db2.gz BRPRGMXNBVZPCV-UHFFFAOYSA-N 0 0 181.239 1.127 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)[C@H]1C[C@@H]1C 40358378 343217244 /nfs/dbraw/zinc/21/72/44/343217244.db2.gz AIDVJZLVGFSKLO-NRPADANISA-N 0 0 180.251 1.451 10 30 ADEERN C[C@@H](C#N)NC(=O)Oc1ccccc1 40360906 343217256 /nfs/dbraw/zinc/21/72/56/343217256.db2.gz VGQTYTIFXHLNKY-QMMMGPOBSA-N 0 0 190.202 1.687 10 30 ADEERN CC(=O)NC1(C#N)CCC(C)CC1 40356759 343217258 /nfs/dbraw/zinc/21/72/58/343217258.db2.gz RKIAWZBXQXGYQO-UHFFFAOYSA-N 0 0 180.251 1.595 10 30 ADEERN CC[C@](C)(C#N)NC(=O)C1CC1 40358192 343217261 /nfs/dbraw/zinc/21/72/61/343217261.db2.gz HSRANYQBLYXQDQ-SECBINFHSA-N 0 0 166.224 1.205 10 30 ADEERN COC(=O)N[C@H](C#N)C1CCCCC1 40362281 343217438 /nfs/dbraw/zinc/21/74/38/343217438.db2.gz IZEAEUIKDLRKMB-SECBINFHSA-N 0 0 196.250 1.815 10 30 ADEERN COC(=O)N[C@@H](C#N)C1CCCCC1 40362279 343217443 /nfs/dbraw/zinc/21/74/43/343217443.db2.gz IZEAEUIKDLRKMB-VIFPVBQESA-N 0 0 196.250 1.815 10 30 ADEERN N#C[C@H](NC(N)=O)C1CCCCC1 40362312 343217508 /nfs/dbraw/zinc/21/75/08/343217508.db2.gz RKODMOMXRJIDHV-QMMMGPOBSA-N 0 0 181.239 1.127 10 30 ADEERN N#C[C@@H](NC(N)=O)C1CCCCC1 40362310 343217535 /nfs/dbraw/zinc/21/75/35/343217535.db2.gz RKODMOMXRJIDHV-MRVPVSSYSA-N 0 0 181.239 1.127 10 30 ADEERN Cc1nc(C)c([C@H](C)NCC#N)s1 40518815 343219476 /nfs/dbraw/zinc/21/94/76/343219476.db2.gz PTPPMIIJDDHVII-LURJTMIESA-N 0 0 195.291 1.934 10 30 ADEERN Cc1nc(C)c([C@@H](C)NCC#N)s1 40518814 343219874 /nfs/dbraw/zinc/21/98/74/343219874.db2.gz PTPPMIIJDDHVII-ZCFIWIBFSA-N 0 0 195.291 1.934 10 30 ADEERN CCc1c(C)nn(C[C@H]2CO2)c1C 40732395 343222621 /nfs/dbraw/zinc/22/26/21/343222621.db2.gz IHGYBHCUWHUMEO-VIFPVBQESA-N 0 0 180.251 1.461 10 30 ADEERN Cc1nn(C[C@H]2CO2)c(C)c1C 40729880 343222848 /nfs/dbraw/zinc/22/28/48/343222848.db2.gz IOYPLYXHXHRFPN-VIFPVBQESA-N 0 0 166.224 1.207 10 30 ADEERN C[C@H](C1CC1)n1ncc(C#N)c1N 40931918 343224856 /nfs/dbraw/zinc/22/48/56/343224856.db2.gz MTSVXRUGKPMBDB-ZCFIWIBFSA-N 0 0 176.223 1.308 10 30 ADEERN Cc1ncc(CNCC#N)s1 40998214 343225031 /nfs/dbraw/zinc/22/50/31/343225031.db2.gz HBJCEVRXHBGJOC-UHFFFAOYSA-N 0 0 167.237 1.065 10 30 ADEERN CN(CC#N)c1cccc(N)c1 41022794 343225448 /nfs/dbraw/zinc/22/54/48/343225448.db2.gz VEXSFFGXXUYGBD-UHFFFAOYSA-N 0 0 161.208 1.229 10 30 ADEERN Cc1ccc(C(=O)OCC#N)cc1N 41041913 343225673 /nfs/dbraw/zinc/22/56/73/343225673.db2.gz XLXRGERUJDDKDZ-UHFFFAOYSA-N 0 0 190.202 1.258 10 30 ADEERN CCCC(=O)NC1(C#N)CCCC1 41041753 343225754 /nfs/dbraw/zinc/22/57/54/343225754.db2.gz GELJUGMGCMCUCM-UHFFFAOYSA-N 0 0 180.251 1.739 10 30 ADEERN Cc1nc(C)n(CCCC#N)n1 41042357 343226068 /nfs/dbraw/zinc/22/60/68/343226068.db2.gz AYTWLUUYZRVNJN-UHFFFAOYSA-N 0 0 164.212 1.199 10 30 ADEERN CCC(CC)[C@H](N)C#N 41042223 343226107 /nfs/dbraw/zinc/22/61/07/343226107.db2.gz DCAFAENXKKYKDD-SSDOTTSWSA-N 0 0 126.203 1.273 10 30 ADEERN CCC(CC)[C@@H](N)C#N 41042224 343226241 /nfs/dbraw/zinc/22/62/41/343226241.db2.gz DCAFAENXKKYKDD-ZETCQYMHSA-N 0 0 126.203 1.273 10 30 ADEERN Cc1nc(SC[C@H](C)C#N)n[nH]1 41042127 343226258 /nfs/dbraw/zinc/22/62/58/343226258.db2.gz ICTFWBDUFJIJSO-RXMQYKEDSA-N 0 0 182.252 1.365 10 30 ADEERN C[C@H](C#N)NC(=O)C(C)(C)C 41043206 343226391 /nfs/dbraw/zinc/22/63/91/343226391.db2.gz GUTOZPXWHZWUPX-ZCFIWIBFSA-N 0 0 154.213 1.061 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)[C@H]1CCOC1 41045801 343226620 /nfs/dbraw/zinc/22/66/20/343226620.db2.gz AVTNFBAJTRDTER-DTWKUNHWSA-N 0 0 181.235 1.388 10 30 ADEERN CCC(=O)[C@@H](C#N)C(C)C 41045715 343226640 /nfs/dbraw/zinc/22/66/40/343226640.db2.gz QKDCJSTZSWFRRK-ZETCQYMHSA-N 0 0 139.198 1.761 10 30 ADEERN CC(C)[C@H](C#N)C(=O)C1CC1 41045718 343226648 /nfs/dbraw/zinc/22/66/48/343226648.db2.gz HQKIANPCHLQVBM-QMMMGPOBSA-N 0 0 151.209 1.761 10 30 ADEERN CC(C)[C@H](C#N)C(=O)[C@H]1CCOC1 41045802 343226672 /nfs/dbraw/zinc/22/66/72/343226672.db2.gz AVTNFBAJTRDTER-IUCAKERBSA-N 0 0 181.235 1.388 10 30 ADEERN CC(C)[C@H](C#N)C(=O)[C@H]1CCCO1 41045736 343226692 /nfs/dbraw/zinc/22/66/92/343226692.db2.gz OUXIEOLGLPRMSB-DTWKUNHWSA-N 0 0 181.235 1.530 10 30 ADEERN CC(C)[C@H](C#N)C(=O)[C@@H]1CCCO1 41045734 343226698 /nfs/dbraw/zinc/22/66/98/343226698.db2.gz OUXIEOLGLPRMSB-IUCAKERBSA-N 0 0 181.235 1.530 10 30 ADEERN C[C@H](c1ccccc1)[C@H](N)C#N 41046377 343226709 /nfs/dbraw/zinc/22/67/09/343226709.db2.gz PQMJPMXGFDXLPY-PSASIEDQSA-N 0 0 160.220 1.641 10 30 ADEERN C[C@H](c1ccccc1)[C@@H](N)C#N 41046379 343226715 /nfs/dbraw/zinc/22/67/15/343226715.db2.gz PQMJPMXGFDXLPY-SCZZXKLOSA-N 0 0 160.220 1.641 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)[C@H]1CCCO1 41045735 343226754 /nfs/dbraw/zinc/22/67/54/343226754.db2.gz OUXIEOLGLPRMSB-RKDXNWHRSA-N 0 0 181.235 1.530 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)[C@@H]1CCOC1 41045799 343226800 /nfs/dbraw/zinc/22/68/00/343226800.db2.gz AVTNFBAJTRDTER-RKDXNWHRSA-N 0 0 181.235 1.388 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)C1CC1 41045717 343226820 /nfs/dbraw/zinc/22/68/20/343226820.db2.gz HQKIANPCHLQVBM-MRVPVSSYSA-N 0 0 151.209 1.761 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)[C@@H]1CCCO1 41045733 343226831 /nfs/dbraw/zinc/22/68/31/343226831.db2.gz OUXIEOLGLPRMSB-BDAKNGLRSA-N 0 0 181.235 1.530 10 30 ADEERN Cc1ccc(N)cc1C(=O)OCC#N 41048014 343226988 /nfs/dbraw/zinc/22/69/88/343226988.db2.gz TWMWWFVTWZIYOJ-UHFFFAOYSA-N 0 0 190.202 1.258 10 30 ADEERN CC(C)NC1(C#N)CCSCC1 41048764 343227073 /nfs/dbraw/zinc/22/70/73/343227073.db2.gz DFBZZNPYWYINIS-UHFFFAOYSA-N 0 0 184.308 1.774 10 30 ADEERN Cc1cc(C(=O)OCC#N)ccc1N 41047866 343227086 /nfs/dbraw/zinc/22/70/86/343227086.db2.gz CDHWQSBWWARBPP-UHFFFAOYSA-N 0 0 190.202 1.258 10 30 ADEERN CC(C)[C@@H](C#N)NC1CC1 41049454 343227142 /nfs/dbraw/zinc/22/71/42/343227142.db2.gz IWSITLXUZOMPFV-MRVPVSSYSA-N 0 0 138.214 1.287 10 30 ADEERN CCCNC1(C#N)CCSCC1 41048763 343227149 /nfs/dbraw/zinc/22/71/49/343227149.db2.gz ADDWGPFAOYWNGK-UHFFFAOYSA-N 0 0 184.308 1.775 10 30 ADEERN CCCN[C@H](C#N)C1CC1 41047334 343227200 /nfs/dbraw/zinc/22/72/00/343227200.db2.gz OLHCZBMWVLJRKU-MRVPVSSYSA-N 0 0 138.214 1.288 10 30 ADEERN CC(C)[C@H](C#N)NC1CC1 41049455 343227231 /nfs/dbraw/zinc/22/72/31/343227231.db2.gz IWSITLXUZOMPFV-QMMMGPOBSA-N 0 0 138.214 1.287 10 30 ADEERN CC(C)N[C@H](C#N)C1CC1 41047336 343227272 /nfs/dbraw/zinc/22/72/72/343227272.db2.gz RNHAGFMGTWTBTC-MRVPVSSYSA-N 0 0 138.214 1.287 10 30 ADEERN CC(C)N[C@@H](C#N)C1CC1 41047335 343227295 /nfs/dbraw/zinc/22/72/95/343227295.db2.gz RNHAGFMGTWTBTC-QMMMGPOBSA-N 0 0 138.214 1.287 10 30 ADEERN CC[C@H](C)[C@@H](C#N)N(C)C 41050445 343227408 /nfs/dbraw/zinc/22/74/08/343227408.db2.gz XXVCPAMHIZEESR-JGVFFNPUSA-N 0 0 140.230 1.486 10 30 ADEERN CCC(CC)[C@@H](C#N)N(C)C 41049891 343227422 /nfs/dbraw/zinc/22/74/22/343227422.db2.gz IQTXYXYWMMRQJS-SECBINFHSA-N 0 0 154.257 1.876 10 30 ADEERN CC[C@H](C)[C@@H](C#N)N1CCOCC1 41050461 343227427 /nfs/dbraw/zinc/22/74/27/343227427.db2.gz LIOVEMSROPPTIQ-VHSXEESVSA-N 0 0 182.267 1.257 10 30 ADEERN CC[C@H](C)[C@H](C#N)NC 41049984 343227433 /nfs/dbraw/zinc/22/74/33/343227433.db2.gz NXMNMOUBHUOCRH-BQBZGAKWSA-N 0 0 126.203 1.144 10 30 ADEERN CC[C@H](C)[C@H](C#N)N1CCOCC1 41050463 343227497 /nfs/dbraw/zinc/22/74/97/343227497.db2.gz LIOVEMSROPPTIQ-UWVGGRQHSA-N 0 0 182.267 1.257 10 30 ADEERN CCC(CC)[C@H](C#N)NC 41049682 343227500 /nfs/dbraw/zinc/22/75/00/343227500.db2.gz NJZDGXVBKUCWOM-QMMMGPOBSA-N 0 0 140.230 1.534 10 30 ADEERN CC[C@H](C)[C@@H](C#N)NC 41049982 343227577 /nfs/dbraw/zinc/22/75/77/343227577.db2.gz NXMNMOUBHUOCRH-NKWVEPMBSA-N 0 0 126.203 1.144 10 30 ADEERN CC[C@H](C)[C@H](C#N)N(C)C 41050447 343227641 /nfs/dbraw/zinc/22/76/41/343227641.db2.gz XXVCPAMHIZEESR-YUMQZZPRSA-N 0 0 140.230 1.486 10 30 ADEERN CCC(CC)[C@H](C#N)N(C)C 41049892 343227715 /nfs/dbraw/zinc/22/77/15/343227715.db2.gz IQTXYXYWMMRQJS-VIFPVBQESA-N 0 0 154.257 1.876 10 30 ADEERN CCCC[C@H](C#N)NCC 41053205 343228100 /nfs/dbraw/zinc/22/81/00/343228100.db2.gz RTVOHWKWWXOEDD-MRVPVSSYSA-N 0 0 140.230 1.678 10 30 ADEERN CC(C)N[C@H](C#N)C(C)(C)C 41051649 343228212 /nfs/dbraw/zinc/22/82/12/343228212.db2.gz YUVXDEBURKMFJH-MRVPVSSYSA-N 0 0 154.257 1.923 10 30 ADEERN CN(C)C1(C#N)CCSCC1 41058888 343229845 /nfs/dbraw/zinc/22/98/45/343229845.db2.gz HUPQBVFAAPBRNB-UHFFFAOYSA-N 0 0 170.281 1.337 10 30 ADEERN Cc1nc(C)n([C@@H](C)CC#N)n1 41062792 343230014 /nfs/dbraw/zinc/23/00/14/343230014.db2.gz OXETVUNCCHMEGN-LURJTMIESA-N 0 0 164.212 1.370 10 30 ADEERN Cc1nc(S[C@H](C)CC#N)n[nH]1 41062528 343230023 /nfs/dbraw/zinc/23/00/23/343230023.db2.gz BAYIMGWKFHMHQI-RXMQYKEDSA-N 0 0 182.252 1.507 10 30 ADEERN Cc1nc(C)n([C@H]2CCC[C@H]2C#N)n1 41062779 343230123 /nfs/dbraw/zinc/23/01/23/343230123.db2.gz AUUPJLHLYFSHKH-UWVGGRQHSA-N 0 0 190.250 1.760 10 30 ADEERN Cc1nc(S[C@@H](C)CC#N)n[nH]1 41062527 343230135 /nfs/dbraw/zinc/23/01/35/343230135.db2.gz BAYIMGWKFHMHQI-YFKPBYRVSA-N 0 0 182.252 1.507 10 30 ADEERN Cc1nc(C)n([C@H]2CCC[C@@H]2C#N)n1 41062777 343230194 /nfs/dbraw/zinc/23/01/94/343230194.db2.gz AUUPJLHLYFSHKH-ZJUUUORDSA-N 0 0 190.250 1.760 10 30 ADEERN Cc1nc(C)n([C@H](C)CC#N)n1 41062793 343230204 /nfs/dbraw/zinc/23/02/04/343230204.db2.gz OXETVUNCCHMEGN-ZCFIWIBFSA-N 0 0 164.212 1.370 10 30 ADEERN Cc1nc(C)n([C@@H]2CCC[C@@H]2C#N)n1 41062776 343230257 /nfs/dbraw/zinc/23/02/57/343230257.db2.gz AUUPJLHLYFSHKH-NXEZZACHSA-N 0 0 190.250 1.760 10 30 ADEERN CCCC(=O)N[C@](C)(C#N)CC 41066710 343230503 /nfs/dbraw/zinc/23/05/03/343230503.db2.gz DCECVMUTKWJVEX-VIFPVBQESA-N 0 0 168.240 1.595 10 30 ADEERN CCCC(=O)N[C@@](C)(C#N)CC 41066711 343230736 /nfs/dbraw/zinc/23/07/36/343230736.db2.gz DCECVMUTKWJVEX-SECBINFHSA-N 0 0 168.240 1.595 10 30 ADEERN C[C@](N)(C#N)Cc1cccs1 41168086 343230810 /nfs/dbraw/zinc/23/08/10/343230810.db2.gz HINJERCQQFHSOD-MRVPVSSYSA-N 0 0 166.249 1.532 10 30 ADEERN C=CCN(CCC#N)CCC#N 41167780 343231171 /nfs/dbraw/zinc/23/11/71/343231171.db2.gz GJMQWKINNAGPHZ-UHFFFAOYSA-N 0 0 163.224 1.302 10 30 ADEERN C[C@](N)(C#N)Cc1ccc(F)cc1 41200303 343231445 /nfs/dbraw/zinc/23/14/45/343231445.db2.gz UVOLBJRMBXBEKG-SNVBAGLBSA-N 0 0 178.210 1.609 10 30 ADEERN C[C@](N)(C#N)Cc1ccccc1F 41200297 343231514 /nfs/dbraw/zinc/23/15/14/343231514.db2.gz HMGSJBYXUHEFDV-SNVBAGLBSA-N 0 0 178.210 1.609 10 30 ADEERN C=CCS[C@H](C)C(=O)N(C)C 41364340 343234087 /nfs/dbraw/zinc/23/40/87/343234087.db2.gz DQSVTKXHUUFYQX-SSDOTTSWSA-N 0 0 173.281 1.382 10 30 ADEERN C=CCS[C@@H](C)C(=O)N(C)C 41364338 343234162 /nfs/dbraw/zinc/23/41/62/343234162.db2.gz DQSVTKXHUUFYQX-ZETCQYMHSA-N 0 0 173.281 1.382 10 30 ADEERN C#CCOc1cccc(N(C)C)c1 41639637 343235434 /nfs/dbraw/zinc/23/54/34/343235434.db2.gz YWULLTOHJKBXMC-UHFFFAOYSA-N 0 0 175.231 1.765 10 30 ADEERN C#Cc1cccc(NC(=O)OC)c1 41638543 343235355 /nfs/dbraw/zinc/23/53/55/343235355.db2.gz IZKJQXPVKPEDKK-UHFFFAOYSA-N 0 0 175.187 1.846 10 30 ADEERN C#CCOc1ccc(F)c(F)c1 41639609 343235378 /nfs/dbraw/zinc/23/53/78/343235378.db2.gz BVHPSYQCIKRNIC-UHFFFAOYSA-N 0 0 168.142 1.977 10 30 ADEERN C#CCN(C)Cc1ccc(C)o1 41635715 343235509 /nfs/dbraw/zinc/23/55/09/343235509.db2.gz JDHRGTNIKXDYCZ-UHFFFAOYSA-N 0 0 163.220 1.653 10 30 ADEERN C#CCN1C(=O)CC(CC)(CC)C1=O 41639627 343235553 /nfs/dbraw/zinc/23/55/53/343235553.db2.gz AHIZYPLILNKLRU-UHFFFAOYSA-N 0 0 193.246 1.185 10 30 ADEERN NN=C(N)c1cc2ccccc2o1 42013686 343236295 /nfs/dbraw/zinc/23/62/95/343236295.db2.gz WQEOABQHDNEOOV-UHFFFAOYSA-N 0 0 175.191 1.012 10 30 ADEERN Cc1ccsc1C(=NN)NC(C)C 42036341 343236745 /nfs/dbraw/zinc/23/67/45/343236745.db2.gz QLBTXGAGPVQHJO-UHFFFAOYSA-N 0 0 197.307 1.675 10 30 ADEERN CCCNC(=NN)c1cccc(C)n1 42035889 343236750 /nfs/dbraw/zinc/23/67/50/343236750.db2.gz GVQGGBKNTOZOKF-UHFFFAOYSA-N 0 0 192.266 1.010 10 30 ADEERN CCCNC(=NN)c1sccc1C 42035984 343236754 /nfs/dbraw/zinc/23/67/54/343236754.db2.gz DLNYFXMNPPDBSS-UHFFFAOYSA-N 0 0 197.307 1.676 10 30 ADEERN Cc1ccoc1C(=NN)NC(C)C 42036231 343236791 /nfs/dbraw/zinc/23/67/91/343236791.db2.gz XOMYLYPIPMBDRU-UHFFFAOYSA-N 0 0 181.239 1.206 10 30 ADEERN CNC(=NN)c1cc2c(s1)CCC2 42035202 343236801 /nfs/dbraw/zinc/23/68/01/343236801.db2.gz SLBRNVXMJJMWAG-UHFFFAOYSA-N 0 0 195.291 1.077 10 30 ADEERN CC(C)NC(=NN)c1ccsc1 42036394 343236910 /nfs/dbraw/zinc/23/69/10/343236910.db2.gz VCLFBZXFJAFQBO-UHFFFAOYSA-N 0 0 183.280 1.366 10 30 ADEERN CC(C)NC(=NN)c1cccs1 42036167 343236925 /nfs/dbraw/zinc/23/69/25/343236925.db2.gz MXZKNECSSCWNOU-UHFFFAOYSA-N 0 0 183.280 1.366 10 30 ADEERN CCCNC(=NN)c1cccs1 42035816 343236929 /nfs/dbraw/zinc/23/69/29/343236929.db2.gz GZVITURNQBZUQC-UHFFFAOYSA-N 0 0 183.280 1.368 10 30 ADEERN Cc1cccc(C(=NN)NC(C)C)n1 42036240 343236943 /nfs/dbraw/zinc/23/69/43/343236943.db2.gz GKGJYRURAOKQDU-UHFFFAOYSA-N 0 0 192.266 1.008 10 30 ADEERN Cc1ncsc1C(=NN)NC(C)C 42036250 343236957 /nfs/dbraw/zinc/23/69/57/343236957.db2.gz QFZXLUUZVPDEKX-UHFFFAOYSA-N 0 0 198.295 1.070 10 30 ADEERN Cc1ccc(C(=NN)NC(C)C)s1 42036333 343237071 /nfs/dbraw/zinc/23/70/71/343237071.db2.gz BMWUXCUWJDDRDB-UHFFFAOYSA-N 0 0 197.307 1.675 10 30 ADEERN Cc1ccsc1C(=NN)NC1CC1 42036695 343237101 /nfs/dbraw/zinc/23/71/01/343237101.db2.gz DIKIOGAWOKRWGT-UHFFFAOYSA-N 0 0 195.291 1.429 10 30 ADEERN CC1(NCC#N)CCCC1 42187304 343237914 /nfs/dbraw/zinc/23/79/14/343237914.db2.gz INZQRLDNYGQLLN-UHFFFAOYSA-N 0 0 138.214 1.432 10 30 ADEERN CN(CCCC#N)Cc1cnn(C)c1 42225277 343238504 /nfs/dbraw/zinc/23/85/04/343238504.db2.gz GPXXDJRGVCBABN-UHFFFAOYSA-N 0 0 192.266 1.156 10 30 ADEERN CC[C@H](C)S(=O)(=O)[C@H](C)C#N 43522846 343254198 /nfs/dbraw/zinc/25/41/98/343254198.db2.gz WLZVYERDETVVJT-NKWVEPMBSA-N 0 0 175.253 1.112 10 30 ADEERN C[C@H](NCC#N)c1cccc(F)c1 42237640 343238958 /nfs/dbraw/zinc/23/89/58/343238958.db2.gz RCOKRLDGFLPTIG-QMMMGPOBSA-N 0 0 178.210 2.000 10 30 ADEERN C[C@H](NCC#N)c1ccc(F)cc1 42237222 343239034 /nfs/dbraw/zinc/23/90/34/343239034.db2.gz XYDCXZYZAAJDAK-QMMMGPOBSA-N 0 0 178.210 2.000 10 30 ADEERN C#CCN1CCO[C@H]2CCCC[C@@H]21 42251421 343239113 /nfs/dbraw/zinc/23/91/13/343239113.db2.gz JICUZLVPGSSCSL-QWRGUYRKSA-N 0 0 179.263 1.263 10 30 ADEERN CCC[C@H](C#N)NC(=O)C(C)C 42273001 343239415 /nfs/dbraw/zinc/23/94/15/343239415.db2.gz BRTBDIDUASFRAL-MRVPVSSYSA-N 0 0 168.240 1.451 10 30 ADEERN CC[C@@H]1CCCN1[C@@H](C)C#N 43522027 343254352 /nfs/dbraw/zinc/25/43/52/343254352.db2.gz FKGNHYZSMGABLS-DTWKUNHWSA-N 0 0 152.241 1.773 10 30 ADEERN CC[C@H](C#N)SCC(=O)OC 43557673 343255729 /nfs/dbraw/zinc/25/57/29/343255729.db2.gz HBVTXXUCDPCAFU-ZCFIWIBFSA-N 0 0 173.237 1.195 10 30 ADEERN CCC[C@@H](C#N)NC(=O)C(C)C 42272998 343239710 /nfs/dbraw/zinc/23/97/10/343239710.db2.gz BRTBDIDUASFRAL-QMMMGPOBSA-N 0 0 168.240 1.451 10 30 ADEERN Cc1cnc(SCC#N)nc1 42298043 343240192 /nfs/dbraw/zinc/24/01/92/343240192.db2.gz ATDNRBPJZHJHGO-UHFFFAOYSA-N 0 0 165.221 1.401 10 30 ADEERN C[C@H](C#N)NC(=O)c1ccccc1 42352917 343240472 /nfs/dbraw/zinc/24/04/72/343240472.db2.gz GLJNYBOJHIQXGG-MRVPVSSYSA-N 0 0 174.203 1.328 10 30 ADEERN CC=CC(=O)c1ncccn1 42394602 343241371 /nfs/dbraw/zinc/24/13/71/343241371.db2.gz ULGAFISLAPSETM-UHFFFAOYSA-N 0 0 148.165 1.235 10 30 ADEERN CC=CC(=O)c1cnccn1 42394599 343241396 /nfs/dbraw/zinc/24/13/96/343241396.db2.gz SHSUIEVPBZQXJB-UHFFFAOYSA-N 0 0 148.165 1.235 10 30 ADEERN C=CC[C@H](O)CC(C)C 42394714 343241486 /nfs/dbraw/zinc/24/14/86/343241486.db2.gz GPAVHRUFYAKWQX-QMMMGPOBSA-N 0 0 128.215 1.970 10 30 ADEERN Cc1cnc(SCCC#N)nc1 42404465 343241899 /nfs/dbraw/zinc/24/18/99/343241899.db2.gz HNYSMFJEFUEEOJ-UHFFFAOYSA-N 0 0 179.248 1.791 10 30 ADEERN CCc1nccn1[C@H](C)CC#N 42419834 343242105 /nfs/dbraw/zinc/24/21/05/343242105.db2.gz OLPSECFCXDYRHA-MRVPVSSYSA-N 0 0 163.224 1.920 10 30 ADEERN CCc1nccn1[C@@H](C)CC#N 42419833 343242194 /nfs/dbraw/zinc/24/21/94/343242194.db2.gz OLPSECFCXDYRHA-QMMMGPOBSA-N 0 0 163.224 1.920 10 30 ADEERN CCc1nccn1C[C@H](C)C#N 42419801 343242208 /nfs/dbraw/zinc/24/22/08/343242208.db2.gz NSORVXRYMATYRC-MRVPVSSYSA-N 0 0 163.224 1.605 10 30 ADEERN CCc1nccn1C[C@@H](C)C#N 42419800 343242299 /nfs/dbraw/zinc/24/22/99/343242299.db2.gz NSORVXRYMATYRC-QMMMGPOBSA-N 0 0 163.224 1.605 10 30 ADEERN C[C@H](C#N)CN1CCCSCC1 42443876 343242723 /nfs/dbraw/zinc/24/27/23/343242723.db2.gz SGIKOBSDMGYSTR-SECBINFHSA-N 0 0 184.308 1.585 10 30 ADEERN NN=C(N)c1cc2ccccc2s1 42432051 343242848 /nfs/dbraw/zinc/24/28/48/343242848.db2.gz NAEJOUJCOCGVRZ-UHFFFAOYSA-N 0 0 191.259 1.480 10 30 ADEERN C[C@@H](C#N)CN1CCCSCC1 42443878 343242940 /nfs/dbraw/zinc/24/29/40/343242940.db2.gz SGIKOBSDMGYSTR-VIFPVBQESA-N 0 0 184.308 1.585 10 30 ADEERN CC[C@@H]1CO[C@@H](C)CN1[C@@H](C)CC#N 42450734 343243178 /nfs/dbraw/zinc/24/31/78/343243178.db2.gz HGJFTHZUMUDSFA-GARJFASQSA-N 0 0 196.294 1.788 10 30 ADEERN CC[C@@H]1CO[C@H](C)CN1C[C@@H](C)C#N 42450682 343243188 /nfs/dbraw/zinc/24/31/88/343243188.db2.gz TZNVIWKDAZMAMN-HBNTYKKESA-N 0 0 196.294 1.645 10 30 ADEERN CC[C@@H]1CO[C@@H](C)CN1C[C@@H](C)C#N 42450686 343243288 /nfs/dbraw/zinc/24/32/88/343243288.db2.gz TZNVIWKDAZMAMN-GARJFASQSA-N 0 0 196.294 1.645 10 30 ADEERN C[C@@H](C#N)CN(C)C(=O)[C@@H]1C[C@H]1C 42460545 343243368 /nfs/dbraw/zinc/24/33/68/343243368.db2.gz PWDPWEMFNCEAID-DJLDLDEBSA-N 0 0 180.251 1.260 10 30 ADEERN C[C@H](C#N)CN(C)c1ccc(N)nc1 42455094 343243434 /nfs/dbraw/zinc/24/34/34/343243434.db2.gz AQSDTNOTAUYVPR-MRVPVSSYSA-N 0 0 190.250 1.260 10 30 ADEERN CC[C@H](CC#N)N1CCOCC1(C)C 42462061 343243517 /nfs/dbraw/zinc/24/35/17/343243517.db2.gz YDJDEVWFYCOKNS-SNVBAGLBSA-N 0 0 196.294 1.789 10 30 ADEERN Cc1ccc(N(C)C[C@@H](C)C#N)nc1 42461260 343243533 /nfs/dbraw/zinc/24/35/33/343243533.db2.gz XTNFGCJAZWTFFM-JTQLQIEISA-N 0 0 189.262 1.986 10 30 ADEERN CC[C@@H](CC#N)N1CCOCC1(C)C 42462059 343243576 /nfs/dbraw/zinc/24/35/76/343243576.db2.gz YDJDEVWFYCOKNS-JTQLQIEISA-N 0 0 196.294 1.789 10 30 ADEERN Cc1ccc(N(C)C[C@H](C)C#N)nc1 42461262 343243721 /nfs/dbraw/zinc/24/37/21/343243721.db2.gz XTNFGCJAZWTFFM-SNVBAGLBSA-N 0 0 189.262 1.986 10 30 ADEERN C[C@H](C#N)CN1CCOCC1(C)C 42462055 343243836 /nfs/dbraw/zinc/24/38/36/343243836.db2.gz VFNFMAFHXJARSC-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN C[C@H](C#N)CN(CCC#N)C1CC1 42531101 343244847 /nfs/dbraw/zinc/24/48/47/343244847.db2.gz FVQVMGRMIMTLDR-SECBINFHSA-N 0 0 177.251 1.524 10 30 ADEERN C[C@@H](C#N)CN(CCC#N)C1CC1 42531102 343245036 /nfs/dbraw/zinc/24/50/36/343245036.db2.gz FVQVMGRMIMTLDR-VIFPVBQESA-N 0 0 177.251 1.524 10 30 ADEERN COCCN(C[C@@H](C)C#N)C1CC1 42518248 343245069 /nfs/dbraw/zinc/24/50/69/343245069.db2.gz NFESEHJRLZBIEX-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN COCCN(C[C@H](C)C#N)C1CC1 42518247 343245138 /nfs/dbraw/zinc/24/51/38/343245138.db2.gz NFESEHJRLZBIEX-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN CCC(CC)N(CC#N)CCOC 42616403 343248440 /nfs/dbraw/zinc/24/84/40/343248440.db2.gz CQEXHMPISLGHAS-UHFFFAOYSA-N 0 0 184.283 1.647 10 30 ADEERN CC[C@H](NC(=O)CC#N)C(C)C 42593183 343248617 /nfs/dbraw/zinc/24/86/17/343248617.db2.gz TZCBNNWATVIKGF-QMMMGPOBSA-N 0 0 168.240 1.451 10 30 ADEERN CCCN(CC#N)CC(F)(F)F 42765111 343248838 /nfs/dbraw/zinc/24/88/38/343248838.db2.gz DDCLXDDJALGGFH-UHFFFAOYSA-N 0 0 180.173 1.784 10 30 ADEERN CN(CCCC#N)Cc1cscn1 42865052 343250206 /nfs/dbraw/zinc/25/02/06/343250206.db2.gz GNJWFHXEFJTMBH-UHFFFAOYSA-N 0 0 195.291 1.879 10 30 ADEERN N#Cc1cc(C#N)c2[nH]c(=O)ccc2c1 43220645 343250568 /nfs/dbraw/zinc/25/05/68/343250568.db2.gz PZDMZHCJXZYOIJ-UHFFFAOYSA-N 0 0 195.181 1.684 10 30 in-vitro ADEERN Cc1cc(C#N)nc2cc[nH]c12 43220707 343250882 /nfs/dbraw/zinc/25/08/82/343250882.db2.gz JGYMWOCIZFOZRM-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN Cc1c(C#N)ncc2cc[nH]c12 43220709 343250887 /nfs/dbraw/zinc/25/08/87/343250887.db2.gz UBGODBQKBNTMMY-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN Cc1cnc(C#N)c2cc[nH]c12 43220702 343250937 /nfs/dbraw/zinc/25/09/37/343250937.db2.gz GANBFHNUVOXRDO-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN C[C@H](C#N)CC(=O)c1cnn(C)c1 43368227 343251669 /nfs/dbraw/zinc/25/16/69/343251669.db2.gz FRYJIOLOXSKHEO-ZETCQYMHSA-N 0 0 177.207 1.153 10 30 ADEERN C[C@@H](C#N)CC(=O)c1cnn(C)c1 43368228 343251845 /nfs/dbraw/zinc/25/18/45/343251845.db2.gz FRYJIOLOXSKHEO-SSDOTTSWSA-N 0 0 177.207 1.153 10 30 ADEERN C#Cc1cccc(NCCCO)c1 43444111 343252290 /nfs/dbraw/zinc/25/22/90/343252290.db2.gz PELBWUOYGMKXJP-UHFFFAOYSA-N 0 0 175.231 1.462 10 30 ADEERN COCC(=O)C1=CCCC1 43504766 343252843 /nfs/dbraw/zinc/25/28/43/343252843.db2.gz XEJZKQBKDZHMTQ-UHFFFAOYSA-N 0 0 140.182 1.312 10 30 ADEERN CNC1=C(C(=O)C(F)(F)F)CCC1 43463569 343252579 /nfs/dbraw/zinc/25/25/79/343252579.db2.gz HXWDEMXXIZGPRZ-UHFFFAOYSA-N 0 0 193.168 1.775 10 30 ADEERN Cc1cccc(O[C@@H](C)C#N)c1N 43513249 343252687 /nfs/dbraw/zinc/25/26/87/343252687.db2.gz JIKBXEXMDKSGIS-QMMMGPOBSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1ccc(O[C@@H](C)C#N)c(N)c1 43513257 343252710 /nfs/dbraw/zinc/25/27/10/343252710.db2.gz JGJYCFVXDIEZKJ-QMMMGPOBSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1ccc(N)c(O[C@H](C)C#N)c1 43513232 343252722 /nfs/dbraw/zinc/25/27/22/343252722.db2.gz ONNDEOCMQJMPMB-MRVPVSSYSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1cc(O[C@@H](C)C#N)ccc1N 43513225 343252729 /nfs/dbraw/zinc/25/27/29/343252729.db2.gz ZSGIUHOJVOBNHO-QMMMGPOBSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1ccc(N)cc1O[C@@H](C)C#N 43513251 343252737 /nfs/dbraw/zinc/25/27/37/343252737.db2.gz MFZCBWXBUMKJCS-QMMMGPOBSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1cccc(O[C@H](C)C#N)c1N 43513250 343252739 /nfs/dbraw/zinc/25/27/39/343252739.db2.gz JIKBXEXMDKSGIS-MRVPVSSYSA-N 0 0 176.219 1.868 10 30 ADEERN C[C@H](C#N)Oc1ccc(N)c(F)c1 43513266 343252748 /nfs/dbraw/zinc/25/27/48/343252748.db2.gz PQNNIYIAIAVZMN-ZCFIWIBFSA-N 0 0 180.182 1.699 10 30 ADEERN Cc1c(N)cccc1O[C@H](C)C#N 43513248 343252756 /nfs/dbraw/zinc/25/27/56/343252756.db2.gz JJLDMCNGWFOFQA-SSDOTTSWSA-N 0 0 176.219 1.868 10 30 ADEERN C[C@H](C#N)OCc1ccc(N)cc1 43513238 343252783 /nfs/dbraw/zinc/25/27/83/343252783.db2.gz OHMYUSONMJRZSC-MRVPVSSYSA-N 0 0 176.219 1.697 10 30 ADEERN Cc1ccc(O[C@H](C)C#N)c(N)c1 43513258 343252876 /nfs/dbraw/zinc/25/28/76/343252876.db2.gz JGJYCFVXDIEZKJ-MRVPVSSYSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1c(N)cccc1O[C@@H](C)C#N 43513247 343252882 /nfs/dbraw/zinc/25/28/82/343252882.db2.gz JJLDMCNGWFOFQA-ZETCQYMHSA-N 0 0 176.219 1.868 10 30 ADEERN C[C@H](C#N)Oc1ccc(N)cc1 43513218 343252898 /nfs/dbraw/zinc/25/28/98/343252898.db2.gz MURRZPIUIYXPKJ-SSDOTTSWSA-N 0 0 162.192 1.560 10 30 ADEERN C[C@H](C#N)Nc1ccccc1C#N 43514432 343253144 /nfs/dbraw/zinc/25/31/44/343253144.db2.gz VBPOBLAUIGISEU-MRVPVSSYSA-N 0 0 171.203 1.882 10 30 ADEERN C[C@H](C#N)Nc1ccc(C#N)cc1 43514460 343253164 /nfs/dbraw/zinc/25/31/64/343253164.db2.gz NSNCRVRBHLSRCV-MRVPVSSYSA-N 0 0 171.203 1.882 10 30 ADEERN CCC(C)(C)N[C@H](C)C#N 43513992 343253322 /nfs/dbraw/zinc/25/33/22/343253322.db2.gz NWUGQGRQYFGMME-SSDOTTSWSA-N 0 0 140.230 1.677 10 30 ADEERN C[C@H](C#N)NCC1CCC1 43514812 343253489 /nfs/dbraw/zinc/25/34/89/343253489.db2.gz SJTHDSBEHOEBIJ-SSDOTTSWSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@H](C#N)NCC(C)(C)C 43515244 343253502 /nfs/dbraw/zinc/25/35/02/343253502.db2.gz BFQSGNVIICIAJV-SSDOTTSWSA-N 0 0 140.230 1.534 10 30 ADEERN C[C@H](C#N)N(CCC#N)C1CC1 43515712 343253530 /nfs/dbraw/zinc/25/35/30/343253530.db2.gz GVQLTVGQKJQKJX-MRVPVSSYSA-N 0 0 163.224 1.277 10 30 ADEERN C[C@H](C#N)N[C@H](C)C1CC1 43514894 343253558 /nfs/dbraw/zinc/25/35/58/343253558.db2.gz NJBALDLELCMPLJ-RNFRBKRXSA-N 0 0 138.214 1.287 10 30 ADEERN C[C@H](N[C@H](C)C#N)C1CC1 43514892 343253564 /nfs/dbraw/zinc/25/35/64/343253564.db2.gz NJBALDLELCMPLJ-RQJHMYQMSA-N 0 0 138.214 1.287 10 30 ADEERN C[C@H](C#N)N[C@H](C)c1ccco1 43514906 343253568 /nfs/dbraw/zinc/25/35/68/343253568.db2.gz IFCBJUSZVXDUSJ-HTQZYQBOSA-N 0 0 164.208 1.842 10 30 ADEERN C[C@H](C#N)n1ncc2ccc(N)cc21 43515655 343253584 /nfs/dbraw/zinc/25/35/84/343253584.db2.gz WMYROGRBADPTKE-SSDOTTSWSA-N 0 0 186.218 1.703 10 30 ADEERN C[C@H](C#N)NC1(C)CCCC1 43515318 343253607 /nfs/dbraw/zinc/25/36/07/343253607.db2.gz TUCRRADNMJUANZ-MRVPVSSYSA-N 0 0 152.241 1.821 10 30 ADEERN C[C@H](N[C@H](C)C#N)c1cccnc1 43514876 343253615 /nfs/dbraw/zinc/25/36/15/343253615.db2.gz ITKFITRNTKUTCH-BDAKNGLRSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@H](N[C@H](C)C#N)c1ccco1 43514904 343253635 /nfs/dbraw/zinc/25/36/35/343253635.db2.gz IFCBJUSZVXDUSJ-SFYZADRCSA-N 0 0 164.208 1.842 10 30 ADEERN C[C@H](C#N)NCC1CCCC1 43514826 343253656 /nfs/dbraw/zinc/25/36/56/343253656.db2.gz AMLSAKMBNBDITR-MRVPVSSYSA-N 0 0 152.241 1.678 10 30 ADEERN C[C@H](N[C@H](C)C#N)c1ccccn1 43514888 343253698 /nfs/dbraw/zinc/25/36/98/343253698.db2.gz SCMNJSHNFXSYPM-BDAKNGLRSA-N 0 0 175.235 1.644 10 30 ADEERN Cc1nc(CN[C@@H](C)C#N)cs1 43515305 343253700 /nfs/dbraw/zinc/25/37/00/343253700.db2.gz HHXABHKWWISFHC-LURJTMIESA-N 0 0 181.264 1.453 10 30 ADEERN Cc1ncc(CN[C@@H](C)C#N)s1 43515301 343253704 /nfs/dbraw/zinc/25/37/04/343253704.db2.gz OJWXUVLLDLZSQD-LURJTMIESA-N 0 0 181.264 1.453 10 30 ADEERN C[C@H](C#N)N[C@H](C)c1cccnc1 43514878 343253713 /nfs/dbraw/zinc/25/37/13/343253713.db2.gz ITKFITRNTKUTCH-RKDXNWHRSA-N 0 0 175.235 1.644 10 30 ADEERN C[C@H](C#N)N[C@H](C)c1ccncc1 43514886 343253729 /nfs/dbraw/zinc/25/37/29/343253729.db2.gz VHTGGFGWPHWYAM-RKDXNWHRSA-N 0 0 175.235 1.644 10 30 ADEERN CC(C)S[C@H](C)/C(N)=N/O 43517419 343253806 /nfs/dbraw/zinc/25/38/06/343253806.db2.gz YZCANZKANPBYLC-RXMQYKEDSA-N 0 0 162.258 1.263 10 30 ADEERN C[C@H](C#N)[S@](=O)c1ccccc1N 43519290 343253811 /nfs/dbraw/zinc/25/38/11/343253811.db2.gz PQVIXQSSHLZFJE-FUXBKTLASA-N 0 0 194.259 1.288 10 30 ADEERN C[C@H](C#N)N(C)c1ccncc1N 43516900 343253816 /nfs/dbraw/zinc/25/38/16/343253816.db2.gz KCKHOPBSQDBKRP-SSDOTTSWSA-N 0 0 176.223 1.012 10 30 ADEERN C[C@H](C#N)N(C)Cc1cccc(N)c1 43516697 343253853 /nfs/dbraw/zinc/25/38/53/343253853.db2.gz ZFIIBQMQSHXXEL-SECBINFHSA-N 0 0 189.262 1.613 10 30 ADEERN CC(C)N(C)[C@H](C)C#N 43521861 343253873 /nfs/dbraw/zinc/25/38/73/343253873.db2.gz KNIXHXVSWVBOBO-SSDOTTSWSA-N 0 0 126.203 1.239 10 30 ADEERN C[C@H](C#N)[S@@](=O)c1ccc(N)cc1 43519333 343253891 /nfs/dbraw/zinc/25/38/91/343253891.db2.gz VCDKKDVFPSLHCE-UHLUBPPHSA-N 0 0 194.259 1.288 10 30 ADEERN C[C@H](C#N)Sc1ccc(N)nc1 43516616 343253903 /nfs/dbraw/zinc/25/39/03/343253903.db2.gz FRKOFAYLQZWIBN-ZCFIWIBFSA-N 0 0 179.248 1.668 10 30 ADEERN C[C@H](C#N)Oc1ccccc1O 43518008 343253926 /nfs/dbraw/zinc/25/39/26/343253926.db2.gz LWSKYHJFWAYXMG-SSDOTTSWSA-N 0 0 163.176 1.683 10 30 ADEERN Cc1c(O)cccc1O[C@@H](C)C#N 43518000 343253932 /nfs/dbraw/zinc/25/39/32/343253932.db2.gz BFFWEFQWPXSUBW-ZETCQYMHSA-N 0 0 177.203 1.992 10 30 ADEERN C[C@H](C#N)Oc1cccc(O)c1 43518012 343253954 /nfs/dbraw/zinc/25/39/54/343253954.db2.gz WAOUNIINQQFHIK-SSDOTTSWSA-N 0 0 163.176 1.683 10 30 ADEERN CC(C)N(C)[C@@H](C)C#N 43521859 343253976 /nfs/dbraw/zinc/25/39/76/343253976.db2.gz KNIXHXVSWVBOBO-ZETCQYMHSA-N 0 0 126.203 1.239 10 30 ADEERN Cc1c(O)cccc1O[C@H](C)C#N 43518003 343254013 /nfs/dbraw/zinc/25/40/13/343254013.db2.gz BFFWEFQWPXSUBW-SSDOTTSWSA-N 0 0 177.203 1.992 10 30 ADEERN C[C@H](C#N)Sc1ccncc1N 43516593 343254016 /nfs/dbraw/zinc/25/40/16/343254016.db2.gz IFAWBZVPDOWQEM-ZCFIWIBFSA-N 0 0 179.248 1.668 10 30 ADEERN C[C@H](C#N)[S@](=O)c1ccc(N)cc1 43519338 343254043 /nfs/dbraw/zinc/25/40/43/343254043.db2.gz VCDKKDVFPSLHCE-FUXBKTLASA-N 0 0 194.259 1.288 10 30 ADEERN C[C@H](C#N)N(C)Cc1ccc(N)cc1 43516701 343254059 /nfs/dbraw/zinc/25/40/59/343254059.db2.gz ZWPLVRYIEHJRFM-SECBINFHSA-N 0 0 189.262 1.613 10 30 ADEERN C[C@H](C#N)OC(=O)c1sccc1N 43519175 343254089 /nfs/dbraw/zinc/25/40/89/343254089.db2.gz UMWPNYYSLAPQKX-RXMQYKEDSA-N 0 0 196.231 1.399 10 30 ADEERN C[C@H](C#N)Oc1ccccc1CO 43517098 343254133 /nfs/dbraw/zinc/25/41/33/343254133.db2.gz RNYZMJIPZPQXAX-MRVPVSSYSA-N 0 0 177.203 1.470 10 30 ADEERN CC(C)CO[C@@H](C)C#N 43522544 343254211 /nfs/dbraw/zinc/25/42/11/343254211.db2.gz SDERYZBGVBYDCX-ZETCQYMHSA-N 0 0 127.187 1.571 10 30 ADEERN C[C@H](C#N)N(C)Cc1cccnc1 43521956 343254214 /nfs/dbraw/zinc/25/42/14/343254214.db2.gz GHLFYRGOZHNZEG-SECBINFHSA-N 0 0 175.235 1.425 10 30 ADEERN CC[C@H]1CN([C@@H](C)C#N)CCO1 43521950 343254230 /nfs/dbraw/zinc/25/42/30/343254230.db2.gz CFEIKFDQAFFIPG-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN CCCN(C1CC1)[C@@H](C)C#N 43521911 343254239 /nfs/dbraw/zinc/25/42/39/343254239.db2.gz DJSVGZFUPXDJDD-QMMMGPOBSA-N 0 0 152.241 1.773 10 30 ADEERN C[C@@H](C#N)Oc1cccc(F)c1C#N 43522713 343254244 /nfs/dbraw/zinc/25/42/44/343254244.db2.gz NZFMFNNVEKPJON-ZETCQYMHSA-N 0 0 190.177 1.988 10 30 ADEERN CCCN(C1CC1)[C@H](C)C#N 43521914 343254250 /nfs/dbraw/zinc/25/42/50/343254250.db2.gz DJSVGZFUPXDJDD-MRVPVSSYSA-N 0 0 152.241 1.773 10 30 ADEERN C[C@H](C#N)N1CCCSCC1 43522078 343254256 /nfs/dbraw/zinc/25/42/56/343254256.db2.gz AFCYUIDHIYAEDF-MRVPVSSYSA-N 0 0 170.281 1.337 10 30 ADEERN C[C@H](C#N)OC[C@@H]1CCCO1 43522574 343254280 /nfs/dbraw/zinc/25/42/80/343254280.db2.gz WXVYGZQPZWQCFI-SFYZADRCSA-N 0 0 155.197 1.094 10 30 ADEERN C[C@H](C#N)N1CCOCC1(C)C 43522114 343254314 /nfs/dbraw/zinc/25/43/14/343254314.db2.gz PHFUZHRVQUEPGH-MRVPVSSYSA-N 0 0 168.240 1.009 10 30 ADEERN C=CCO[C@H](C)C#N 43522668 343254321 /nfs/dbraw/zinc/25/43/21/343254321.db2.gz QRWSGACWDNITQG-ZCFIWIBFSA-N 0 0 111.144 1.101 10 30 ADEERN C[C@H](C#N)OC(C)(C)C 43522624 343254365 /nfs/dbraw/zinc/25/43/65/343254365.db2.gz WJTSXNYRQZOSQD-ZCFIWIBFSA-N 0 0 127.187 1.714 10 30 ADEERN C[C@H]1CCN([C@@H](C)C#N)C1 43522054 343254368 /nfs/dbraw/zinc/25/43/68/343254368.db2.gz MTNWBZORNZKSQO-YUMQZZPRSA-N 0 0 138.214 1.240 10 30 ADEERN C[C@H](C#N)N(C)C1CCOCC1 43522000 343254382 /nfs/dbraw/zinc/25/43/82/343254382.db2.gz RKHYCLOHPIKSML-MRVPVSSYSA-N 0 0 168.240 1.009 10 30 ADEERN C[C@@H](C#N)OC[C@@H]1CCCO1 43522571 343254433 /nfs/dbraw/zinc/25/44/33/343254433.db2.gz WXVYGZQPZWQCFI-YUMQZZPRSA-N 0 0 155.197 1.094 10 30 ADEERN C[C@@H](C#N)N1CCC[C@H]1C 43522022 343254436 /nfs/dbraw/zinc/25/44/36/343254436.db2.gz GCRZSCIYIXDRRV-SFYZADRCSA-N 0 0 138.214 1.383 10 30 ADEERN CC[C@@H]1CN([C@@H](C)C#N)CCO1 43521947 343254446 /nfs/dbraw/zinc/25/44/46/343254446.db2.gz CFEIKFDQAFFIPG-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@@H](C)S(=O)(=O)[C@@H](C)C#N 43522838 343254449 /nfs/dbraw/zinc/25/44/49/343254449.db2.gz WLZVYERDETVVJT-RQJHMYQMSA-N 0 0 175.253 1.112 10 30 ADEERN CCCO[C@H](C)C#N 43522699 343254451 /nfs/dbraw/zinc/25/44/51/343254451.db2.gz HJNUVCLGGKUJGW-ZCFIWIBFSA-N 0 0 113.160 1.325 10 30 ADEERN C[C@H](C#N)N(C)CC1CC1 43522034 343254462 /nfs/dbraw/zinc/25/44/62/343254462.db2.gz NVERQVDJSVBAGI-SSDOTTSWSA-N 0 0 138.214 1.240 10 30 ADEERN CC[C@H]1CCCN1[C@@H](C)C#N 43522029 343254473 /nfs/dbraw/zinc/25/44/73/343254473.db2.gz FKGNHYZSMGABLS-IUCAKERBSA-N 0 0 152.241 1.773 10 30 ADEERN C[C@H](C#N)OC[C@H]1CCCO1 43522578 343254487 /nfs/dbraw/zinc/25/44/87/343254487.db2.gz WXVYGZQPZWQCFI-HTQZYQBOSA-N 0 0 155.197 1.094 10 30 ADEERN C[C@@H](C#N)OC(C)(C)C 43522623 343254496 /nfs/dbraw/zinc/25/44/96/343254496.db2.gz WJTSXNYRQZOSQD-LURJTMIESA-N 0 0 127.187 1.714 10 30 ADEERN Cc1cc(C)n([C@@H](C)C#N)n1 43522450 343254516 /nfs/dbraw/zinc/25/45/16/343254516.db2.gz NVGMRSOPKBLBDA-QMMMGPOBSA-N 0 0 149.197 1.585 10 30 ADEERN CC(C)CO[C@H](C)C#N 43522548 343254519 /nfs/dbraw/zinc/25/45/19/343254519.db2.gz SDERYZBGVBYDCX-SSDOTTSWSA-N 0 0 127.187 1.571 10 30 ADEERN CC[C@@H](C)S(=O)(=O)[C@H](C)C#N 43522843 343254530 /nfs/dbraw/zinc/25/45/30/343254530.db2.gz WLZVYERDETVVJT-RNFRBKRXSA-N 0 0 175.253 1.112 10 30 ADEERN C=CCO[C@@H](C)C#N 43522666 343254553 /nfs/dbraw/zinc/25/45/53/343254553.db2.gz QRWSGACWDNITQG-LURJTMIESA-N 0 0 111.144 1.101 10 30 ADEERN CCCO[C@@H](C)C#N 43522697 343254555 /nfs/dbraw/zinc/25/45/55/343254555.db2.gz HJNUVCLGGKUJGW-LURJTMIESA-N 0 0 113.160 1.325 10 30 ADEERN CC[C@H](C)S(=O)(=O)[C@@H](C)C#N 43522840 343254566 /nfs/dbraw/zinc/25/45/66/343254566.db2.gz WLZVYERDETVVJT-BQBZGAKWSA-N 0 0 175.253 1.112 10 30 ADEERN C[C@H](C#N)N1CCOC(C)(C)C1 43521994 343254574 /nfs/dbraw/zinc/25/45/74/343254574.db2.gz GPKXDVPBQPHORZ-MRVPVSSYSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@@H]1COCCN1[C@@H](C)C#N 43522003 343254576 /nfs/dbraw/zinc/25/45/76/343254576.db2.gz PQMIDEVIDFZPRG-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@H](C#N)N[C@@H](C)C(C)C 43539645 343254653 /nfs/dbraw/zinc/25/46/53/343254653.db2.gz QTBLDHGTUXHGFF-DTWKUNHWSA-N 0 0 154.257 1.923 10 30 ADEERN CC[C@H](C#N)N[C@H](C)C(C)C 43539647 343254877 /nfs/dbraw/zinc/25/48/77/343254877.db2.gz QTBLDHGTUXHGFF-RKDXNWHRSA-N 0 0 154.257 1.923 10 30 ADEERN CC[C@H](C#N)Oc1cccc(N)c1 43538503 343254942 /nfs/dbraw/zinc/25/49/42/343254942.db2.gz HLCURAUMXUWFRT-SECBINFHSA-N 0 0 176.219 1.950 10 30 ADEERN CC[C@H](C#N)Oc1ccccc1N 43538501 343254949 /nfs/dbraw/zinc/25/49/49/343254949.db2.gz OJZISLPCJPCMCC-MRVPVSSYSA-N 0 0 176.219 1.950 10 30 ADEERN CC[C@@H](C#N)N(C)C1CCOCC1 43556377 343255054 /nfs/dbraw/zinc/25/50/54/343255054.db2.gz QJCABHCTSQKDEJ-VIFPVBQESA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](C#N)N(C)C1CCOCC1 43556379 343255076 /nfs/dbraw/zinc/25/50/76/343255076.db2.gz QJCABHCTSQKDEJ-SECBINFHSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](C#N)SCCO 43543442 343255092 /nfs/dbraw/zinc/25/50/92/343255092.db2.gz ACKRLXHZUYTOLF-ZCFIWIBFSA-N 0 0 145.227 1.014 10 30 ADEERN CC[C@H](C#N)N1CCOC[C@@H]1C 43556319 343255096 /nfs/dbraw/zinc/25/50/96/343255096.db2.gz WKMVOOVLAFDOCA-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@H](C#N)N1C[C@@H](C)O[C@H](C)C1 43556010 343255110 /nfs/dbraw/zinc/25/51/10/343255110.db2.gz MKZWNUKUGBKQBY-OPRDCNLKSA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@@H](C#N)N1CCCSCC1 43556504 343255121 /nfs/dbraw/zinc/25/51/21/343255121.db2.gz AEMILRUBHCZMCT-VIFPVBQESA-N 0 0 184.308 1.727 10 30 ADEERN CC[C@H](C#N)N1CCCSCC1 43556505 343255151 /nfs/dbraw/zinc/25/51/51/343255151.db2.gz AEMILRUBHCZMCT-SECBINFHSA-N 0 0 184.308 1.727 10 30 ADEERN CC[C@H](C#N)N1CCO[C@H](C)C1 43556017 343255167 /nfs/dbraw/zinc/25/51/67/343255167.db2.gz OLGFXJRSIPODLS-RKDXNWHRSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@@H](C#N)N1CCOC(C)(C)C1 43556374 343255210 /nfs/dbraw/zinc/25/52/10/343255210.db2.gz OXPKWBBPKMDURW-VIFPVBQESA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](C#N)N(C)CC 43556225 343255265 /nfs/dbraw/zinc/25/52/65/343255265.db2.gz RPFFTKOPTYKKII-SSDOTTSWSA-N 0 0 126.203 1.240 10 30 ADEERN CC[C@@H](C#N)N1CCC[C@@H]1C 43556416 343255280 /nfs/dbraw/zinc/25/52/80/343255280.db2.gz YCKXDLJBNJOZNW-IUCAKERBSA-N 0 0 152.241 1.773 10 30 ADEERN CC[C@H](C#N)N1CCC(=NO)CC1 43542903 343255299 /nfs/dbraw/zinc/25/52/99/343255299.db2.gz HWZWZKOSVBLLJQ-SECBINFHSA-N 0 0 181.239 1.215 10 30 ADEERN CC[C@H](C#N)N1CCCC[C@@H]1CO 43556453 343255347 /nfs/dbraw/zinc/25/53/47/343255347.db2.gz CTSDXDQZRHIWHU-NXEZZACHSA-N 0 0 182.267 1.135 10 30 ADEERN CC[C@H](C#N)N1CCN(C2CC2)CC1 43556589 343255355 /nfs/dbraw/zinc/25/53/55/343255355.db2.gz OASBXCADYVKEBL-SNVBAGLBSA-N 0 0 193.294 1.069 10 30 ADEERN CC[C@@H](C#N)N1CCO[C@H](C)C1 43556015 343255360 /nfs/dbraw/zinc/25/53/60/343255360.db2.gz OLGFXJRSIPODLS-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@@H](C#N)N1CCOC[C@@H]1CC 43556382 343255372 /nfs/dbraw/zinc/25/53/72/343255372.db2.gz GFBZHJRVZVUEQR-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](C#N)N1CCC[C@@H]1C 43556418 343255382 /nfs/dbraw/zinc/25/53/82/343255382.db2.gz YCKXDLJBNJOZNW-DTWKUNHWSA-N 0 0 152.241 1.773 10 30 ADEERN CC[C@@H](C#N)N1CCCC[C@@H]1CO 43556451 343255389 /nfs/dbraw/zinc/25/53/89/343255389.db2.gz CTSDXDQZRHIWHU-VHSXEESVSA-N 0 0 182.267 1.135 10 30 ADEERN CC[C@@H](C#N)n1ccnc1 43556864 343255460 /nfs/dbraw/zinc/25/54/60/343255460.db2.gz VPPCFGAFWOIHOI-ZETCQYMHSA-N 0 0 135.170 1.358 10 30 ADEERN CC[C@H](C#N)n1ccnc1C 43556869 343255514 /nfs/dbraw/zinc/25/55/14/343255514.db2.gz BYDYGKGPXKZFKL-MRVPVSSYSA-N 0 0 149.197 1.666 10 30 ADEERN CCc1nccn1[C@@H](C#N)CC 43556911 343255562 /nfs/dbraw/zinc/25/55/62/343255562.db2.gz ATIHHMVDSWPTBX-MRVPVSSYSA-N 0 0 163.224 1.920 10 30 ADEERN CC[C@H](C#N)n1ccnc1 43556865 343255568 /nfs/dbraw/zinc/25/55/68/343255568.db2.gz VPPCFGAFWOIHOI-SSDOTTSWSA-N 0 0 135.170 1.358 10 30 ADEERN CC[C@@H](C#N)n1cccn1 43556857 343255584 /nfs/dbraw/zinc/25/55/84/343255584.db2.gz YZMZZWYVWPMFJO-ZETCQYMHSA-N 0 0 135.170 1.358 10 30 ADEERN CC[C@@H](C#N)n1ccnc1C 43556867 343255591 /nfs/dbraw/zinc/25/55/91/343255591.db2.gz BYDYGKGPXKZFKL-QMMMGPOBSA-N 0 0 149.197 1.666 10 30 ADEERN CC[C@H](C#N)n1nc(C)nc1C 43556908 343255609 /nfs/dbraw/zinc/25/56/09/343255609.db2.gz XVCKQVYBIYJDOL-MRVPVSSYSA-N 0 0 164.212 1.370 10 30 ADEERN CC[C@H](C#N)Sc1ncccn1 43557588 343255621 /nfs/dbraw/zinc/25/56/21/343255621.db2.gz HNTGSXWNWFZLRK-SSDOTTSWSA-N 0 0 179.248 1.871 10 30 ADEERN CCc1nccn1[C@H](C#N)CC 43556910 343255654 /nfs/dbraw/zinc/25/56/54/343255654.db2.gz ATIHHMVDSWPTBX-QMMMGPOBSA-N 0 0 163.224 1.920 10 30 ADEERN CC[C@@H](C#N)n1nc(C)nc1C 43556907 343255661 /nfs/dbraw/zinc/25/56/61/343255661.db2.gz XVCKQVYBIYJDOL-QMMMGPOBSA-N 0 0 164.212 1.370 10 30 ADEERN CC[C@H](C#N)OCC1CC1 43557172 343255748 /nfs/dbraw/zinc/25/57/48/343255748.db2.gz RRNKIPWTEIPOLT-MRVPVSSYSA-N 0 0 139.198 1.715 10 30 ADEERN CC[C@H](C#N)n1cccn1 43556859 343255819 /nfs/dbraw/zinc/25/58/19/343255819.db2.gz YZMZZWYVWPMFJO-SSDOTTSWSA-N 0 0 135.170 1.358 10 30 ADEERN CC[C@H](C#N)S(=O)(=O)C(C)C 43557879 343255836 /nfs/dbraw/zinc/25/58/36/343255836.db2.gz KWNHIDBKXGFGGL-SSDOTTSWSA-N 0 0 175.253 1.112 10 30 ADEERN CC[C@H](C#N)n1cc([N+](=O)[O-])cn1 43598209 343256084 /nfs/dbraw/zinc/25/60/84/343256084.db2.gz FTCQSOKWDCGMEJ-ZCFIWIBFSA-N 0 0 180.167 1.266 10 30 ADEERN C[C@H]1CCCC[C@@H]1OCC=O 43803666 343259682 /nfs/dbraw/zinc/25/96/82/343259682.db2.gz SXQBRUCNZYWRTA-IUCAKERBSA-N 0 0 156.225 1.781 10 30 ADEERN CC1CCC(OCC=O)CC1 43803679 343259710 /nfs/dbraw/zinc/25/97/10/343259710.db2.gz XOBAQFVNVYNRIK-UHFFFAOYSA-N 0 0 156.225 1.781 10 30 ADEERN C[C@H]1CCC[C@@H](OCC=O)C1 43803760 343259711 /nfs/dbraw/zinc/25/97/11/343259711.db2.gz QTEMTMMTRMSDIG-DTWKUNHWSA-N 0 0 156.225 1.781 10 30 ADEERN Cc1csc(SCC=O)n1 43803969 343259727 /nfs/dbraw/zinc/25/97/27/343259727.db2.gz CPIGKQYOVRUNCI-UHFFFAOYSA-N 0 0 173.262 1.743 10 30 ADEERN CN(CC=O)c1ccccc1 43803178 343259769 /nfs/dbraw/zinc/25/97/69/343259769.db2.gz TWFDXHRHORFSSI-UHFFFAOYSA-N 0 0 149.193 1.322 10 30 ADEERN C[C@H]1CCC[C@H](OCC=O)C1 43803755 343259852 /nfs/dbraw/zinc/25/98/52/343259852.db2.gz QTEMTMMTRMSDIG-IUCAKERBSA-N 0 0 156.225 1.781 10 30 ADEERN Cc1nc2ccccc2n1CC=O 43803624 343259908 /nfs/dbraw/zinc/25/99/08/343259908.db2.gz BOHQENTXOFTAMY-UHFFFAOYSA-N 0 0 174.203 1.544 10 30 ADEERN C[C@H]1CCCC[C@H]1OCC=O 43803670 343259927 /nfs/dbraw/zinc/25/99/27/343259927.db2.gz SXQBRUCNZYWRTA-DTWKUNHWSA-N 0 0 156.225 1.781 10 30 ADEERN Cc1cc2ncn(CC=O)c2cc1C 43803621 343259966 /nfs/dbraw/zinc/25/99/66/343259966.db2.gz SLUGQGIKJIBGQT-UHFFFAOYSA-N 0 0 188.230 1.852 10 30 ADEERN CC[C@H](C)OCC=O 43803794 343260096 /nfs/dbraw/zinc/26/00/96/343260096.db2.gz NJZFLBIRFRFRFI-LURJTMIESA-N 0 0 116.160 1.000 10 30 ADEERN Cc1cc(Cl)nc(C#N)n1 44116759 343260230 /nfs/dbraw/zinc/26/02/30/343260230.db2.gz RYWOTJZWYKSEKT-UHFFFAOYSA-N 0 0 153.572 1.310 10 30 ADEERN N#Cc1ccc2nc(N)ccc2c1 44185144 343261809 /nfs/dbraw/zinc/26/18/09/343261809.db2.gz YBLZVIJVNHFZRU-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN Cc1cc2c[nH]nc2cc1C#N 44185500 343262165 /nfs/dbraw/zinc/26/21/65/343262165.db2.gz JSNIACMGFQQQIX-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 in-vitro ADEERN N#Cc1ccccc1C1OCCO1 44229348 343262462 /nfs/dbraw/zinc/26/24/62/343262462.db2.gz RFNXYIYABWSOQN-UHFFFAOYSA-N 0 0 175.187 1.604 10 30 ADEERN CC(C)OC(=O)N[C@H](C)C#N 44240019 343262680 /nfs/dbraw/zinc/26/26/80/343262680.db2.gz NHOCGYIONMDDIJ-ZCFIWIBFSA-N 0 0 156.185 1.033 10 30 ADEERN CC(C)OC(=O)N[C@@H](C)C#N 44240016 343262684 /nfs/dbraw/zinc/26/26/84/343262684.db2.gz NHOCGYIONMDDIJ-LURJTMIESA-N 0 0 156.185 1.033 10 30 ADEERN CC(C)OC(=O)NC1(C#N)CCCC1 44240034 343262867 /nfs/dbraw/zinc/26/28/67/343262867.db2.gz MSDYYTGOKOXYRE-UHFFFAOYSA-N 0 0 196.250 1.957 10 30 ADEERN C[C@H](C#N)Oc1ccc(C#N)cc1 44286059 343263175 /nfs/dbraw/zinc/26/31/75/343263175.db2.gz RZGXHVHDLQRFMO-MRVPVSSYSA-N 0 0 172.187 1.849 10 30 ADEERN C=C(C)CN(CC)C(=O)C(C)(C)C#N 44318126 343263437 /nfs/dbraw/zinc/26/34/37/343263437.db2.gz CXFIOKJPJQEAAG-UHFFFAOYSA-N 0 0 194.278 1.961 10 30 ADEERN CN(CC#N)Cc1cccc(C#N)c1 44316948 343263528 /nfs/dbraw/zinc/26/35/28/343263528.db2.gz FWHMKTJAKGBNRN-UHFFFAOYSA-N 0 0 185.230 1.514 10 30 ADEERN CCN(CC#N)Cc1ccccc1C#N 44317772 343263524 /nfs/dbraw/zinc/26/35/24/343263524.db2.gz BRORNHUWRXIBQB-UHFFFAOYSA-N 0 0 199.257 1.904 10 30 ADEERN Cc1cc(C#N)ccc1CC#N 44368258 343263891 /nfs/dbraw/zinc/26/38/91/343263891.db2.gz MHLNEMCVQJZURW-UHFFFAOYSA-N 0 0 156.188 1.933 10 30 ADEERN COCc1ccc(CC#N)cc1 44368834 343263910 /nfs/dbraw/zinc/26/39/10/343263910.db2.gz CTHBNNHKPROKKF-UHFFFAOYSA-N 0 0 161.204 1.899 10 30 ADEERN Cc1cc(NC(=O)C(C)(C)C#N)on1 44351280 343263957 /nfs/dbraw/zinc/26/39/57/343263957.db2.gz BOBVHYZTWFBRRV-UHFFFAOYSA-N 0 0 193.206 1.471 10 30 ADEERN Cc1ccc(C#N)cc1CC#N 44368776 343263965 /nfs/dbraw/zinc/26/39/65/343263965.db2.gz KOOIYSQCCSDDPA-UHFFFAOYSA-N 0 0 156.188 1.933 10 30 ADEERN Cc1cc(CC#N)ccc1C#N 44368278 343263969 /nfs/dbraw/zinc/26/39/69/343263969.db2.gz IETDNLOYBICVLE-UHFFFAOYSA-N 0 0 156.188 1.933 10 30 ADEERN Cc1cncc(CC#N)c1 44370896 343264124 /nfs/dbraw/zinc/26/41/24/343264124.db2.gz WUTDBSOUSJRTKE-UHFFFAOYSA-N 0 0 132.166 1.456 10 30 ADEERN N#CCc1cc(F)cc(C#N)c1 44369685 343264173 /nfs/dbraw/zinc/26/41/73/343264173.db2.gz YEVQQGLLSGIJFS-UHFFFAOYSA-N 0 0 160.151 1.763 10 30 ADEERN Cc1cc(CC#N)cc2c[nH]nc12 44370048 343264341 /nfs/dbraw/zinc/26/43/41/343264341.db2.gz JBRKIRUKKOJAPU-UHFFFAOYSA-N 0 0 171.203 1.937 10 30 ADEERN C[C@H](C#N)N(C)C(=O)c1ccco1 44411478 343264936 /nfs/dbraw/zinc/26/49/36/343264936.db2.gz ARMVEPNPZRVDAD-SSDOTTSWSA-N 0 0 178.191 1.264 10 30 ADEERN CC(C)CCC(=O)N(C)[C@H](C)C#N 44411181 343264974 /nfs/dbraw/zinc/26/49/74/343264974.db2.gz CPXFVEIBSDUZPK-SECBINFHSA-N 0 0 182.267 1.793 10 30 ADEERN C[C@H](C#N)N(C)C(=O)C1CCC1 44411595 343264985 /nfs/dbraw/zinc/26/49/85/343264985.db2.gz BYPRUJAUSPVPTJ-SSDOTTSWSA-N 0 0 166.224 1.157 10 30 ADEERN CC(C)CCC(=O)N(C)[C@@H](C)C#N 44411178 343265049 /nfs/dbraw/zinc/26/50/49/343265049.db2.gz CPXFVEIBSDUZPK-VIFPVBQESA-N 0 0 182.267 1.793 10 30 ADEERN C[C@@H](C#N)N(C)C(=O)C1CCC1 44411592 343265069 /nfs/dbraw/zinc/26/50/69/343265069.db2.gz BYPRUJAUSPVPTJ-ZETCQYMHSA-N 0 0 166.224 1.157 10 30 ADEERN CCCN(C)[C@@H](C)C#N 44427505 343265485 /nfs/dbraw/zinc/26/54/85/343265485.db2.gz SYOFHTCURPUNJR-ZETCQYMHSA-N 0 0 126.203 1.240 10 30 ADEERN C[C@H](C#N)N(C)C[C@@H]1CCCCO1 44427539 343265534 /nfs/dbraw/zinc/26/55/34/343265534.db2.gz PVDLINMIYJSRBI-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H](CC#N)N1C[C@@H](C)OC(C)(C)C1 44477653 343266264 /nfs/dbraw/zinc/26/62/64/343266264.db2.gz WHRPYUJSPVVXEA-VHSXEESVSA-N 0 0 196.294 1.788 10 30 ADEERN N#Cc1ccc2[nH]cc([N+](=O)[O-])c2n1 44712866 343268279 /nfs/dbraw/zinc/26/82/79/343268279.db2.gz XEDHZYVTCKNIGP-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 ADEERN Cc1cc2nc(C#N)ccc2[nH]1 44712864 343268291 /nfs/dbraw/zinc/26/82/91/343268291.db2.gz UKXBDAPEDODBPG-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 in-vitro ADEERN N#Cc1ccc2[nH]cc(N)c2n1 44712867 343268323 /nfs/dbraw/zinc/26/83/23/343268323.db2.gz PHRFIOFSGKAARK-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN N#Cc1cnc2[nH]cc([N+](=O)[O-])c2c1 44712780 343268350 /nfs/dbraw/zinc/26/83/50/343268350.db2.gz SZBJRFGDPRDISY-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 ADEERN N#Cc1ccnc2c([N+](=O)[O-])c[nH]c12 44713031 343268411 /nfs/dbraw/zinc/26/84/11/343268411.db2.gz ULGGLRJTKCCWPW-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 ADEERN N#Cc1cnc2c(N)c[nH]c2c1 44712924 343268418 /nfs/dbraw/zinc/26/84/18/343268418.db2.gz PPQBIZMIVVQAEB-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 in-vitro ADEERN N#Cc1nccc2c(C=O)c[nH]c12 44713189 343268645 /nfs/dbraw/zinc/26/86/45/343268645.db2.gz GYTOORZKQQIGDY-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 ADEERN N#Cc1nccc2c([N+](=O)[O-])c[nH]c12 44713191 343268711 /nfs/dbraw/zinc/26/87/11/343268711.db2.gz JHPVRRNCEVJOMY-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 ADEERN N#Cc1nccc2c(N)c[nH]c12 44713192 343268737 /nfs/dbraw/zinc/26/87/37/343268737.db2.gz WHUMUANRKZALBH-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN N#Cc1cnc2c([N+](=O)[O-])c[nH]c2c1 44713386 343268911 /nfs/dbraw/zinc/26/89/11/343268911.db2.gz VOPWOZFJHBFVKJ-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 in-vitro ADEERN C[C@H](C#N)C(=O)N(C)CC1CC1 44823913 343269646 /nfs/dbraw/zinc/26/96/46/343269646.db2.gz OGFFPIFIVJHDEJ-SSDOTTSWSA-N 0 0 166.224 1.014 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@H](C)C(C)C 44814481 343269679 /nfs/dbraw/zinc/26/96/79/343269679.db2.gz OOTAOHIYMRTVJW-RKDXNWHRSA-N 0 0 182.267 1.697 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@@H](C)C(C)C 44814477 343269814 /nfs/dbraw/zinc/26/98/14/343269814.db2.gz OOTAOHIYMRTVJW-DTWKUNHWSA-N 0 0 182.267 1.697 10 30 ADEERN C[C@H](C#N)C(=O)NCC1CCCCC1 44822527 343269859 /nfs/dbraw/zinc/26/98/59/343269859.db2.gz PLFQHEPNGFPKKN-SECBINFHSA-N 0 0 194.278 1.843 10 30 ADEERN Cc1ccc(C(=O)N(C)CC#N)s1 45049164 343270741 /nfs/dbraw/zinc/27/07/41/343270741.db2.gz FXWXTDPZPPEDGO-UHFFFAOYSA-N 0 0 194.259 1.652 10 30 ADEERN CCN(CC#N)C[C@H]1CCCCO1 45060592 343270869 /nfs/dbraw/zinc/27/08/69/343270869.db2.gz HYWAGRUMRBTQLZ-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN CN(CC#N)C(=O)Cc1ccccc1 45049190 343270936 /nfs/dbraw/zinc/27/09/36/343270936.db2.gz AYRPHPRBIOUCKK-UHFFFAOYSA-N 0 0 188.230 1.211 10 30 ADEERN CN(CC#N)C(=O)CC1CCCCC1 45049246 343270940 /nfs/dbraw/zinc/27/09/40/343270940.db2.gz FTDIVTUSHGCUBA-UHFFFAOYSA-N 0 0 194.278 1.939 10 30 ADEERN CCCN(CC#N)C[C@H]1CCCCO1 45092470 343271160 /nfs/dbraw/zinc/27/11/60/343271160.db2.gz KFSRTXIOKAPUHL-LLVKDONJSA-N 0 0 196.294 1.791 10 30 ADEERN CC(C)[C@H](C)N[C@H](C)C#N 50499399 343283520 /nfs/dbraw/zinc/28/35/20/343283520.db2.gz MNPDMHLGDYUPFT-SFYZADRCSA-N 0 0 140.230 1.533 10 30 ADEERN C[C@H](C#N)N(C)C(=O)C(C)(C)C 45142525 343271255 /nfs/dbraw/zinc/27/12/55/343271255.db2.gz DVQURPJBVZITTC-SSDOTTSWSA-N 0 0 168.240 1.403 10 30 ADEERN Cc1cc(C#N)c2nc[nH]c2c1 45238570 343271985 /nfs/dbraw/zinc/27/19/85/343271985.db2.gz MFENPRHEDOVUSH-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN Cc1c(C#N)ccc2[nH]cnc12 45820632 343272358 /nfs/dbraw/zinc/27/23/58/343272358.db2.gz STOFVVYYCFWSEH-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN C=C(Cl)Cn1ccnc1C=O 51003506 343287730 /nfs/dbraw/zinc/28/77/30/343287730.db2.gz FMKIFZVRGZFSOI-UHFFFAOYSA-N 0 0 170.599 1.448 10 30 ADEERN Cc1c(N)cnn1-c1ccc(C#N)cc1 48218405 343274150 /nfs/dbraw/zinc/27/41/50/343274150.db2.gz DVSLWELWQKZHBK-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN C=CCN(C(=O)OC)[C@H]1CCC[C@@H]1O 48524387 343274521 /nfs/dbraw/zinc/27/45/21/343274521.db2.gz TYSXXEQQLKKZNK-IUCAKERBSA-N 0 0 199.250 1.154 10 30 ADEERN CN=C(Nc1ccccn1)SC 48520960 343274704 /nfs/dbraw/zinc/27/47/04/343274704.db2.gz FPTKSYQFYANRGN-UHFFFAOYSA-N 0 0 181.264 1.652 10 30 ADEERN CCCCNC(=O)[C@@H](C)CC#N 49804901 343276466 /nfs/dbraw/zinc/27/64/66/343276466.db2.gz CKHAWFWHWYSBTM-QMMMGPOBSA-N 0 0 168.240 1.452 10 30 ADEERN CC(C)NC(=O)[C@@H](C)CC#N 49804595 343276499 /nfs/dbraw/zinc/27/64/99/343276499.db2.gz MXVKSCUNMLYYOX-ZETCQYMHSA-N 0 0 154.213 1.061 10 30 ADEERN CCCCCNC(=O)[C@@H](C)CC#N 49805774 343276875 /nfs/dbraw/zinc/27/68/75/343276875.db2.gz NHBRRQOIFIARIF-VIFPVBQESA-N 0 0 182.267 1.843 10 30 ADEERN CCCCCNC(=O)[C@H](C)CC#N 49805775 343276894 /nfs/dbraw/zinc/27/68/94/343276894.db2.gz NHBRRQOIFIARIF-SECBINFHSA-N 0 0 182.267 1.843 10 30 ADEERN C[C@H](CC#N)C(=O)NC1CCCC1 49805638 343276909 /nfs/dbraw/zinc/27/69/09/343276909.db2.gz NSBNSDKRYHZSCT-MRVPVSSYSA-N 0 0 180.251 1.595 10 30 ADEERN CC(C)CCNC(=O)[C@@H](C)CC#N 49805772 343276921 /nfs/dbraw/zinc/27/69/21/343276921.db2.gz OUACTYZNGYLNPA-VIFPVBQESA-N 0 0 182.267 1.698 10 30 ADEERN CCCCN(C)C(=O)[C@H](C)CC#N 49805777 343276923 /nfs/dbraw/zinc/27/69/23/343276923.db2.gz DEVFEOWSUBCQLG-SECBINFHSA-N 0 0 182.267 1.795 10 30 ADEERN C[C@H](CC#N)C(=O)NCc1ccco1 49806849 343276929 /nfs/dbraw/zinc/27/69/29/343276929.db2.gz ZEOVIXIAKRKUFJ-MRVPVSSYSA-N 0 0 192.218 1.446 10 30 ADEERN C[C@H](CC#N)C(=O)N1CCCCC1 49805640 343277003 /nfs/dbraw/zinc/27/70/03/343277003.db2.gz NJUHAIDOAXBCLQ-SECBINFHSA-N 0 0 180.251 1.549 10 30 ADEERN CCCCN(C)C(=O)[C@@H](C)CC#N 49805776 343277029 /nfs/dbraw/zinc/27/70/29/343277029.db2.gz DEVFEOWSUBCQLG-VIFPVBQESA-N 0 0 182.267 1.795 10 30 ADEERN C[C@H](CC#N)C(=O)NC1CCCCC1 49811377 343277219 /nfs/dbraw/zinc/27/72/19/343277219.db2.gz OWUQPSFZVULYMZ-SECBINFHSA-N 0 0 194.278 1.985 10 30 ADEERN C[C@H](C#N)N(C)C(=O)CC1CC1 49937676 343277225 /nfs/dbraw/zinc/27/72/25/343277225.db2.gz ASFFAMUXWQZHJJ-SSDOTTSWSA-N 0 0 166.224 1.157 10 30 ADEERN CN(C[C@H]1CO1)c1ccccc1F 50003964 343277752 /nfs/dbraw/zinc/27/77/52/343277752.db2.gz JYEUXWKBOWTALO-QMMMGPOBSA-N 0 0 181.210 1.661 10 30 ADEERN CN(C[C@@H](N)C#N)c1ccccc1F 50007215 343277623 /nfs/dbraw/zinc/27/76/23/343277623.db2.gz VUNTXBZGKHTXSV-QMMMGPOBSA-N 0 0 193.225 1.113 10 30 ADEERN CN(C[C@@H](N)C#N)c1cccc(F)c1 50007336 343277706 /nfs/dbraw/zinc/27/77/06/343277706.db2.gz GLJCVBCKGGWWSC-VIFPVBQESA-N 0 0 193.225 1.113 10 30 ADEERN CN(C(=O)CC#N)c1ccccc1F 50009058 343277715 /nfs/dbraw/zinc/27/77/15/343277715.db2.gz XZWAFWQRRTZBHK-UHFFFAOYSA-N 0 0 192.193 1.702 10 30 ADEERN Cc1ccc(N(C)CC=O)cc1 50005511 343277718 /nfs/dbraw/zinc/27/77/18/343277718.db2.gz CWYOCVFKMWMDBY-UHFFFAOYSA-N 0 0 163.220 1.630 10 30 ADEERN Cc1ccc(N(C)C[C@@H](N)C#N)cc1 50007095 343277841 /nfs/dbraw/zinc/27/78/41/343277841.db2.gz SNHKFJHSSUUWEF-JTQLQIEISA-N 0 0 189.262 1.282 10 30 ADEERN C[C@H](C#N)N(C)c1ccccc1N 50014965 343277855 /nfs/dbraw/zinc/27/78/55/343277855.db2.gz IVGGMDWXDXCBJB-MRVPVSSYSA-N 0 0 175.235 1.617 10 30 ADEERN CN(C[C@H](N)C#N)c1cccc(F)c1 50007334 343277867 /nfs/dbraw/zinc/27/78/67/343277867.db2.gz GLJCVBCKGGWWSC-SECBINFHSA-N 0 0 193.225 1.113 10 30 ADEERN C[C@H](C#N)CN(C)[C@@H]1CCCC1=O 50144301 343278608 /nfs/dbraw/zinc/27/86/08/343278608.db2.gz YSGMHEILQGODLG-RKDXNWHRSA-N 0 0 180.251 1.199 10 30 ADEERN Cc1cccc([C@@H](O)C=O)c1 50161293 343278651 /nfs/dbraw/zinc/27/86/51/343278651.db2.gz BGOHRYBNPARUQX-VIFPVBQESA-N 0 0 150.177 1.227 10 30 ADEERN O=CCOC/C=C/c1ccccc1 50159905 343278825 /nfs/dbraw/zinc/27/88/25/343278825.db2.gz UNYMZJDYIAIFIA-QPJJXVBHSA-N 0 0 176.215 1.915 10 30 ADEERN C[C@H]1c2ccsc2CCN1CC=O 50142535 343278890 /nfs/dbraw/zinc/27/88/90/343278890.db2.gz CAINLIOZNIFVFK-QMMMGPOBSA-N 0 0 195.287 1.866 10 30 ADEERN C[C@H](C#N)CN(C)[C@@H]1CCCCC1=O 50144273 343278955 /nfs/dbraw/zinc/27/89/55/343278955.db2.gz HNDNMCDKMHRAPS-NXEZZACHSA-N 0 0 194.278 1.590 10 30 ADEERN Cc1ccc(N)c(C)c1OCC#N 50123003 343279013 /nfs/dbraw/zinc/27/90/13/343279013.db2.gz JKWYNFWKFYKYID-UHFFFAOYSA-N 0 0 176.219 1.788 10 30 ADEERN N#C[C@@H](C1CCCC1)N1CCOCC1 50272961 343281075 /nfs/dbraw/zinc/28/10/75/343281075.db2.gz HPQCBLWHZRBEQW-NSHDSACASA-N 0 0 194.278 1.401 10 30 ADEERN CN(C)[C@H](C#N)C1CCCC1 50272953 343281083 /nfs/dbraw/zinc/28/10/83/343281083.db2.gz ILXAKMYJHZEZJE-SECBINFHSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@@H](CC#N)NC(=O)[C@@H]1C[C@H]1C 50337222 343281771 /nfs/dbraw/zinc/28/17/71/343281771.db2.gz HTCITGWYCIRLIK-GJMOJQLCSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@@H](CC#N)NC(=O)NC(C)(C)C 50391401 343282100 /nfs/dbraw/zinc/28/21/00/343282100.db2.gz ZWPOBPVOTPIXMA-ZETCQYMHSA-N 0 0 183.255 1.386 10 30 ADEERN Cc1ccc(O[C@@H](C)C#N)c(N)n1 50441069 343282950 /nfs/dbraw/zinc/28/29/50/343282950.db2.gz CHXPWPKAOIMBAB-ZETCQYMHSA-N 0 0 177.207 1.263 10 30 ADEERN Cc1ccc(O[C@H](C)C#N)c(N)n1 50441070 343282995 /nfs/dbraw/zinc/28/29/95/343282995.db2.gz CHXPWPKAOIMBAB-SSDOTTSWSA-N 0 0 177.207 1.263 10 30 ADEERN CC[C@H](C#N)Oc1ccc(C)nc1N 50441065 343283304 /nfs/dbraw/zinc/28/33/04/343283304.db2.gz OOZHYITULVARDK-MRVPVSSYSA-N 0 0 191.234 1.653 10 30 ADEERN CC[C@H](C#N)OC1CCC1 50520514 343283378 /nfs/dbraw/zinc/28/33/78/343283378.db2.gz RDJHLUHYKZDSHY-SSDOTTSWSA-N 0 0 139.198 1.858 10 30 ADEERN CC(C)[C@@H](C)N[C@H](C)C#N 50499398 343283465 /nfs/dbraw/zinc/28/34/65/343283465.db2.gz MNPDMHLGDYUPFT-HTQZYQBOSA-N 0 0 140.230 1.533 10 30 ADEERN CC(C)[C@@H](C)N[C@@H](C)C#N 50499396 343283488 /nfs/dbraw/zinc/28/34/88/343283488.db2.gz MNPDMHLGDYUPFT-JGVFFNPUSA-N 0 0 140.230 1.533 10 30 ADEERN CC[C@@H](C#N)OC1CCC1 50520513 343283551 /nfs/dbraw/zinc/28/35/51/343283551.db2.gz RDJHLUHYKZDSHY-ZETCQYMHSA-N 0 0 139.198 1.858 10 30 ADEERN CC(C)[C@H](C)N[C@@H](C)C#N 50499397 343283562 /nfs/dbraw/zinc/28/35/62/343283562.db2.gz MNPDMHLGDYUPFT-YUMQZZPRSA-N 0 0 140.230 1.533 10 30 ADEERN C=CCNc1ccc(OC)nc1 50521749 343283568 /nfs/dbraw/zinc/28/35/68/343283568.db2.gz CFMCMMUZELIYDC-UHFFFAOYSA-N 0 0 164.208 1.688 10 30 ADEERN N#CCCOC1CCC1 50520438 343283658 /nfs/dbraw/zinc/28/36/58/343283658.db2.gz YKFOOFASUFZUPK-UHFFFAOYSA-N 0 0 125.171 1.469 10 30 ADEERN C#CCNc1cccnc1OC(C)C 50522081 343283882 /nfs/dbraw/zinc/28/38/82/343283882.db2.gz GTMOHTNKGVRUPK-UHFFFAOYSA-N 0 0 190.246 1.914 10 30 ADEERN C#CCNc1ccc(F)cc1OC 50522227 343284008 /nfs/dbraw/zinc/28/40/08/343284008.db2.gz CWBWMGLHARIDCD-UHFFFAOYSA-N 0 0 179.194 1.879 10 30 ADEERN C#CCNc1cccc(COC)c1 50522177 343284078 /nfs/dbraw/zinc/28/40/78/343284078.db2.gz FZFNJFIBHHKQDV-UHFFFAOYSA-N 0 0 175.231 1.878 10 30 ADEERN Cc1cc([C@@H](N)C#N)ccc1F 50558724 343284318 /nfs/dbraw/zinc/28/43/18/343284318.db2.gz YMDJIIPVIVEKJB-VIFPVBQESA-N 0 0 164.183 1.658 10 30 ADEERN Cc1cc(F)ccc1[C@@H](N)C#N 50579360 343284686 /nfs/dbraw/zinc/28/46/86/343284686.db2.gz HHWYBNBZHWLBKR-VIFPVBQESA-N 0 0 164.183 1.658 10 30 ADEERN CN[C@H](C#N)CN1CCC[C@@H](C)[C@H]1C 50567098 343284871 /nfs/dbraw/zinc/28/48/71/343284871.db2.gz VZPWLBBRSYCXJY-GMTAPVOTSA-N 0 0 195.310 1.218 10 30 ADEERN CN[C@H](C#N)CN1CCC[C@H](C)[C@H]1C 50567099 343284978 /nfs/dbraw/zinc/28/49/78/343284978.db2.gz VZPWLBBRSYCXJY-HBNTYKKESA-N 0 0 195.310 1.218 10 30 ADEERN Cc1nn(C[C@@H](N)C#N)c(C)c1Cl 50588001 343285417 /nfs/dbraw/zinc/28/54/17/343285417.db2.gz UINNROCWGLQNKA-ZETCQYMHSA-N 0 0 198.657 1.004 10 30 ADEERN Cc1nn(C[C@H](N)C#N)c(C)c1Cl 50587999 343285511 /nfs/dbraw/zinc/28/55/11/343285511.db2.gz UINNROCWGLQNKA-SSDOTTSWSA-N 0 0 198.657 1.004 10 30 ADEERN C[C@H](C#N)N1Cc2ccccc2C1 50911304 343286650 /nfs/dbraw/zinc/28/66/50/343286650.db2.gz ZDVRCZBPPLKUOY-SECBINFHSA-N 0 0 172.231 1.914 10 30 ADEERN C[C@@H](C#N)N1Cc2ccccc2C1 50911303 343286698 /nfs/dbraw/zinc/28/66/98/343286698.db2.gz ZDVRCZBPPLKUOY-VIFPVBQESA-N 0 0 172.231 1.914 10 30 ADEERN c1ccc2c(c1)CN(C[C@@H]1CO1)C2 50911235 343286713 /nfs/dbraw/zinc/28/67/13/343286713.db2.gz QSWYQUBCOSVYAA-LLVKDONJSA-N 0 0 175.231 1.401 10 30 ADEERN c1ccc2c(c1)CN(C[C@H]1CO1)C2 50911236 343286780 /nfs/dbraw/zinc/28/67/80/343286780.db2.gz QSWYQUBCOSVYAA-NSHDSACASA-N 0 0 175.231 1.401 10 30 ADEERN Cc1cc(C#N)c(N)nc1C(C)C 50871120 343286807 /nfs/dbraw/zinc/28/68/07/343286807.db2.gz TUFUXCAAXASECN-UHFFFAOYSA-N 0 0 175.235 1.967 10 30 ADEERN Cc1cc(C#N)c(N)nc1C 50871274 343286837 /nfs/dbraw/zinc/28/68/37/343286837.db2.gz MYEPWDBBSYMHES-UHFFFAOYSA-N 0 0 147.181 1.152 10 30 ADEERN CCC(C#N)C(=O)[C@H]1CCCCO1 50963975 343287031 /nfs/dbraw/zinc/28/70/31/343287031.db2.gz WRRFGWJNTQNETJ-RKDXNWHRSA-N 0 0 181.235 1.674 10 30 ADEERN CCC(C#N)C(=O)[C@@H]1CCCCO1 50963971 343287101 /nfs/dbraw/zinc/28/71/01/343287101.db2.gz WRRFGWJNTQNETJ-BDAKNGLRSA-N 0 0 181.235 1.674 10 30 ADEERN Cc1nnc(S[C@H](C)CC#N)o1 51038128 343287765 /nfs/dbraw/zinc/28/77/65/343287765.db2.gz ACXOBSOOSZLSIR-RXMQYKEDSA-N 0 0 183.236 1.772 10 30 ADEERN C[C@H](C#N)NCc1ccc(F)cc1F 51017201 343287818 /nfs/dbraw/zinc/28/78/18/343287818.db2.gz GAIFAWVQDYSKDX-SSDOTTSWSA-N 0 0 196.200 1.966 10 30 ADEERN Cc1cccnc1N(C)C[C@@H](C)C#N 51040768 343288288 /nfs/dbraw/zinc/28/82/88/343288288.db2.gz JOQLSDWHMFTYKK-VIFPVBQESA-N 0 0 189.262 1.986 10 30 ADEERN Cc1cccnc1N(C)C[C@H](C)C#N 51040769 343288387 /nfs/dbraw/zinc/28/83/87/343288387.db2.gz JOQLSDWHMFTYKK-SECBINFHSA-N 0 0 189.262 1.986 10 30 ADEERN C#CC[C@@H](O)Cc1cc(F)cc(F)c1 51074461 343288585 /nfs/dbraw/zinc/28/85/85/343288585.db2.gz FLTKXKMWWAQJHX-LLVKDONJSA-N 0 0 196.196 1.892 10 30 ADEERN C#CC[C@@H](O)c1ccsc1 51074400 343288590 /nfs/dbraw/zinc/28/85/90/343288590.db2.gz UIGCTFXRPLAWDW-MRVPVSSYSA-N 0 0 152.218 1.805 10 30 ADEERN C#CC[C@@H](O)c1cccc(OC)c1 51074376 343288592 /nfs/dbraw/zinc/28/85/92/343288592.db2.gz HYWAAKYDSBCSKN-LLVKDONJSA-N 0 0 176.215 1.752 10 30 ADEERN C#CCC(=O)c1ccccc1 51074326 343288607 /nfs/dbraw/zinc/28/86/07/343288607.db2.gz ZYTMAAKNUIONSC-UHFFFAOYSA-N 0 0 144.173 1.893 10 30 ADEERN C#CC[C@@H](O)c1ccccc1OC 51074372 343288614 /nfs/dbraw/zinc/28/86/14/343288614.db2.gz IFKVWFHSKHGEIS-SNVBAGLBSA-N 0 0 176.215 1.752 10 30 ADEERN C#CC[C@H](O)c1ccsc1 51074399 343288619 /nfs/dbraw/zinc/28/86/19/343288619.db2.gz UIGCTFXRPLAWDW-QMMMGPOBSA-N 0 0 152.218 1.805 10 30 ADEERN C#CC[C@@H](O)c1cccc(F)c1 51074385 343288632 /nfs/dbraw/zinc/28/86/32/343288632.db2.gz RVWLAUVHGKWNFJ-SNVBAGLBSA-N 0 0 164.179 1.882 10 30 ADEERN C#CC[C@H](O)c1ccccc1OC 51074373 343288636 /nfs/dbraw/zinc/28/86/36/343288636.db2.gz IFKVWFHSKHGEIS-JTQLQIEISA-N 0 0 176.215 1.752 10 30 ADEERN C#CC[C@H](O)Cc1ccccn1 51074420 343288639 /nfs/dbraw/zinc/28/86/39/343288639.db2.gz YMDTWWKQGQQFHE-JTQLQIEISA-N 0 0 161.204 1.008 10 30 ADEERN C#CC[C@H](O)Cc1cccc(F)c1 51074448 343288644 /nfs/dbraw/zinc/28/86/44/343288644.db2.gz XXRSDLBWQDTMCL-NSHDSACASA-N 0 0 178.206 1.752 10 30 ADEERN C#CC[C@H](O)Cc1ccccc1F 51074462 343288679 /nfs/dbraw/zinc/28/86/79/343288679.db2.gz VQFQJEYXZKHQAB-JTQLQIEISA-N 0 0 178.206 1.752 10 30 ADEERN C#CCC(=O)Cc1cccc(F)c1 51074345 343288680 /nfs/dbraw/zinc/28/86/80/343288680.db2.gz TXVSXIPJICRMTE-UHFFFAOYSA-N 0 0 176.190 1.961 10 30 ADEERN C#CC[C@@H](O)Cc1ccccn1 51074421 343288681 /nfs/dbraw/zinc/28/86/81/343288681.db2.gz YMDTWWKQGQQFHE-SNVBAGLBSA-N 0 0 161.204 1.008 10 30 ADEERN C#CC[C@@H](O)Cc1cccc(F)c1 51074449 343288682 /nfs/dbraw/zinc/28/86/82/343288682.db2.gz XXRSDLBWQDTMCL-LLVKDONJSA-N 0 0 178.206 1.752 10 30 ADEERN C#CCC(=O)CCC 51074335 343288688 /nfs/dbraw/zinc/28/86/88/343288688.db2.gz KLGAKYODHJCPDO-UHFFFAOYSA-N 0 0 110.156 1.379 10 30 ADEERN C=C=CC(=O)c1ccccn1 51074314 343288692 /nfs/dbraw/zinc/28/86/92/343288692.db2.gz REYZLSRKNVHUGE-UHFFFAOYSA-N 0 0 145.161 1.288 10 30 ADEERN C#CCC(=O)Cc1ccc(F)cc1 51074322 343288696 /nfs/dbraw/zinc/28/86/96/343288696.db2.gz ZPZGSMINQCVASN-UHFFFAOYSA-N 0 0 176.190 1.961 10 30 ADEERN C#CCC(=O)Cc1ccccn1 51074328 343288702 /nfs/dbraw/zinc/28/87/02/343288702.db2.gz NTKRRYNMXVTNSD-UHFFFAOYSA-N 0 0 159.188 1.217 10 30 ADEERN CNC(=NN)c1ccc(Cl)s1 51173397 343289080 /nfs/dbraw/zinc/28/90/80/343289080.db2.gz FEBCLOBCDBBCSP-UHFFFAOYSA-N 0 0 189.671 1.241 10 30 ADEERN Cc1ccnc(SCC#N)n1 51331563 343289443 /nfs/dbraw/zinc/28/94/43/343289443.db2.gz XBQWOCKMPYJLKT-UHFFFAOYSA-N 0 0 165.221 1.401 10 30 ADEERN N#CC1(n2cnnc2)CCCCC1 51332722 343289449 /nfs/dbraw/zinc/28/94/49/343289449.db2.gz WDDSJHLXFSWLPV-UHFFFAOYSA-N 0 0 176.223 1.461 10 30 ADEERN Cc1ccnc(S[C@@H](C)C#N)n1 51331624 343289581 /nfs/dbraw/zinc/28/95/81/343289581.db2.gz SOTOSIOQZPEHHD-ZETCQYMHSA-N 0 0 179.248 1.789 10 30 ADEERN CC1CCC(C#N)(n2cnnc2)CC1 51332723 343289634 /nfs/dbraw/zinc/28/96/34/343289634.db2.gz UHHAMGLPSNVOJA-UHFFFAOYSA-N 0 0 190.250 1.707 10 30 ADEERN Cc1ccnc(S[C@H](C)C#N)n1 51331625 343289686 /nfs/dbraw/zinc/28/96/86/343289686.db2.gz SOTOSIOQZPEHHD-SSDOTTSWSA-N 0 0 179.248 1.789 10 30 ADEERN N#Cc1c(F)cccc1-n1cnnc1 51332712 343289738 /nfs/dbraw/zinc/28/97/38/343289738.db2.gz PGNNLBVQPQZPBD-UHFFFAOYSA-N 0 0 188.165 1.278 10 30 ADEERN CCC[C@H](C#N)n1cnnc1 51332720 343289747 /nfs/dbraw/zinc/28/97/47/343289747.db2.gz IQRXZNOKLRLUHZ-SSDOTTSWSA-N 0 0 150.185 1.143 10 30 ADEERN Cc1ccc(C#N)c(NCCCO)c1 51578872 343289890 /nfs/dbraw/zinc/28/98/90/343289890.db2.gz XIYMMMAUUJANJS-UHFFFAOYSA-N 0 0 190.246 1.661 10 30 ADEERN Cc1cccc(CN[C@H](C)C#N)n1 51575841 343289911 /nfs/dbraw/zinc/28/99/11/343289911.db2.gz RKEQGSBMZTXOKR-SECBINFHSA-N 0 0 175.235 1.392 10 30 ADEERN Cc1cccc(CN[C@@H](C)C#N)n1 51575839 343289919 /nfs/dbraw/zinc/28/99/19/343289919.db2.gz RKEQGSBMZTXOKR-VIFPVBQESA-N 0 0 175.235 1.392 10 30 ADEERN C#CCNc1cc(C)ccc1C#N 51580544 343290020 /nfs/dbraw/zinc/29/00/20/343290020.db2.gz STRYVINFZRRTPH-UHFFFAOYSA-N 0 0 170.215 1.912 10 30 ADEERN Cc1ccc(C#N)c(SCCO)c1 51580823 343290198 /nfs/dbraw/zinc/29/01/98/343290198.db2.gz YWYNHAVIUXOLMS-UHFFFAOYSA-N 0 0 193.271 1.951 10 30 ADEERN Cc1cc(C)nc(SC[C@@H]2CO2)n1 51607496 343290372 /nfs/dbraw/zinc/29/03/72/343290372.db2.gz TUUXMOULXFMTRI-QMMMGPOBSA-N 0 0 196.275 1.584 10 30 ADEERN Cc1cc(C)nc(SCC=O)n1 51607785 343290395 /nfs/dbraw/zinc/29/03/95/343290395.db2.gz QMEUJZCFACRCKF-UHFFFAOYSA-N 0 0 182.248 1.384 10 30 ADEERN C[C@H](O)CNc1ccc(F)c(C#N)c1 51636414 343290480 /nfs/dbraw/zinc/29/04/80/343290480.db2.gz HUVOVMJKUNYEQE-ZETCQYMHSA-N 0 0 194.209 1.490 10 30 ADEERN Cc1cc(C)nc(SC[C@H]2CO2)n1 51607498 343290533 /nfs/dbraw/zinc/29/05/33/343290533.db2.gz TUUXMOULXFMTRI-MRVPVSSYSA-N 0 0 196.275 1.584 10 30 ADEERN CC#CCNc1ccc(OC)nc1 51662787 343290541 /nfs/dbraw/zinc/29/05/41/343290541.db2.gz KYJVJYMTFMJXRZ-UHFFFAOYSA-N 0 0 176.219 1.525 10 30 ADEERN CC#CCNCc1csc(C)n1 51663423 343290787 /nfs/dbraw/zinc/29/07/87/343290787.db2.gz JHDDZALVESDBCZ-UHFFFAOYSA-N 0 0 180.276 1.564 10 30 ADEERN CC=C=CC(=O)c1cnccn1 51664588 343290976 /nfs/dbraw/zinc/29/09/76/343290976.db2.gz YRUXJBRTXGTBKZ-UHFFFAOYSA-N 0 0 160.176 1.073 10 30 ADEERN CC#CCC(=O)C1CC1 51664583 343290978 /nfs/dbraw/zinc/29/09/78/343290978.db2.gz JPNUPRFEVRGTQK-UHFFFAOYSA-N 0 0 122.167 1.379 10 30 ADEERN CC=C=CC(=O)c1ncccc1C 51664625 343290989 /nfs/dbraw/zinc/29/09/89/343290989.db2.gz XIAHMWVFMRYWAY-UHFFFAOYSA-N 0 0 173.215 1.986 10 30 ADEERN CC#CCC(=O)CC(F)(F)F 51664606 343291026 /nfs/dbraw/zinc/29/10/26/343291026.db2.gz KSBKWPMJLVOLQH-UHFFFAOYSA-N 0 0 164.126 1.921 10 30 ADEERN CC#CCC(=O)CCC 51664581 343291042 /nfs/dbraw/zinc/29/10/42/343291042.db2.gz NLSIWASQISBUGE-UHFFFAOYSA-N 0 0 124.183 1.769 10 30 ADEERN CC#CCC(=O)CC 51664574 343291056 /nfs/dbraw/zinc/29/10/56/343291056.db2.gz KTECQFJRRGTTEK-UHFFFAOYSA-N 0 0 110.156 1.379 10 30 ADEERN CC#CCC(=O)C(C)C 51664563 343291067 /nfs/dbraw/zinc/29/10/67/343291067.db2.gz IWPLQYLAXPDXQZ-UHFFFAOYSA-N 0 0 124.183 1.625 10 30 ADEERN CC#CCC(=O)c1ccncc1 51664540 343291204 /nfs/dbraw/zinc/29/12/04/343291204.db2.gz DSWYALZIOHDDDL-UHFFFAOYSA-N 0 0 159.188 1.678 10 30 ADEERN N#CCCC(=O)C1CC1 51690961 343291793 /nfs/dbraw/zinc/29/17/93/343291793.db2.gz MGOFJTRYDGPQJW-UHFFFAOYSA-N 0 0 123.155 1.269 10 30 ADEERN CCc1ccc([C@H](N)C#N)s1 51719691 343292093 /nfs/dbraw/zinc/29/20/93/343292093.db2.gz DMNHYFXGPYCTFJ-SSDOTTSWSA-N 0 0 166.249 1.834 10 30 ADEERN CCc1ccc(/C(N)=N/O)s1 51716781 343292245 /nfs/dbraw/zinc/29/22/45/343292245.db2.gz OJIREFXLKROQNO-UHFFFAOYSA-N 0 0 170.237 1.405 10 30 ADEERN CCc1ccc([C@@H](N)C#N)s1 51719694 343292259 /nfs/dbraw/zinc/29/22/59/343292259.db2.gz DMNHYFXGPYCTFJ-ZETCQYMHSA-N 0 0 166.249 1.834 10 30 ADEERN C[C@H]1CCN(CC#N)[C@H](C)C1 51731797 343292477 /nfs/dbraw/zinc/29/24/77/343292477.db2.gz VMLBHKCMIYLZMO-DTWKUNHWSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@H]1C[C@H](C)CCN1C(=O)CC#N 51733693 343292516 /nfs/dbraw/zinc/29/25/16/343292516.db2.gz KAOVGQQSIMUVNR-BDAKNGLRSA-N 0 0 180.251 1.547 10 30 ADEERN CN(CC#N)CC#Cc1ccccc1 51814467 343293871 /nfs/dbraw/zinc/29/38/71/343293871.db2.gz QWWSZWVBZXRCLA-UHFFFAOYSA-N 0 0 184.242 1.493 10 30 ADEERN SCC#Cc1ccccc1 51814456 343294150 /nfs/dbraw/zinc/29/41/50/343294150.db2.gz MHQVGDNCSFEAKG-UHFFFAOYSA-N 0 0 148.230 1.968 10 30 ADEERN Cc1ncn([C@@H](C)CC#N)c1C 51927006 343295925 /nfs/dbraw/zinc/29/59/25/343295925.db2.gz QAOUQJOQCHCJSA-ZETCQYMHSA-N 0 0 163.224 1.975 10 30 ADEERN Cc1ncn(C[C@@H](C)C#N)c1C 51926957 343295976 /nfs/dbraw/zinc/29/59/76/343295976.db2.gz VEAVXOGCKPIONC-ZETCQYMHSA-N 0 0 163.224 1.660 10 30 ADEERN Cc1ncn(C[C@H](C)C#N)c1C 51926958 343295990 /nfs/dbraw/zinc/29/59/90/343295990.db2.gz VEAVXOGCKPIONC-SSDOTTSWSA-N 0 0 163.224 1.660 10 30 ADEERN Cc1ncn([C@H](C)CC#N)c1C 51927007 343296231 /nfs/dbraw/zinc/29/62/31/343296231.db2.gz QAOUQJOQCHCJSA-SSDOTTSWSA-N 0 0 163.224 1.975 10 30 ADEERN CCc1ccc(CC#N)o1 51952492 343296489 /nfs/dbraw/zinc/29/64/89/343296489.db2.gz OUKVHVQVGAMERE-UHFFFAOYSA-N 0 0 135.166 1.908 10 30 ADEERN C#CCN[C@H](C#N)c1ccc(C)cc1 51962830 343297112 /nfs/dbraw/zinc/29/71/12/343297112.db2.gz GCUORUMUACAODI-GFCCVEGCSA-N 0 0 184.242 1.783 10 30 ADEERN C#CCN[C@@H](C#N)c1sccc1C 51962804 343297126 /nfs/dbraw/zinc/29/71/26/343297126.db2.gz MKIZRZGTWQHDGF-VIFPVBQESA-N 0 0 190.271 1.844 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CCCC[C@@H]1O 52015276 343297631 /nfs/dbraw/zinc/29/76/31/343297631.db2.gz DNWZTKDPKKLBPI-BBBLOLIVSA-N 0 0 182.267 1.182 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCCC[C@@H]1O 52015282 343297658 /nfs/dbraw/zinc/29/76/58/343297658.db2.gz DNWZTKDPKKLBPI-UTLUCORTSA-N 0 0 182.267 1.182 10 30 ADEERN C[C@H](C#N)Oc1ccc(F)cc1N 52065092 343299426 /nfs/dbraw/zinc/29/94/26/343299426.db2.gz GMAAZDHSBHHOJL-ZCFIWIBFSA-N 0 0 180.182 1.699 10 30 ADEERN CN(CCC#N)c1cc(F)ccc1N 52118983 343300234 /nfs/dbraw/zinc/30/02/34/343300234.db2.gz IMFJXDHGQUMFHH-UHFFFAOYSA-N 0 0 193.225 1.758 10 30 ADEERN C#CCNc1cc(F)ccc1[N+](=O)[O-] 52120849 343300374 /nfs/dbraw/zinc/30/03/74/343300374.db2.gz BHMUNTVPTYGQJC-UHFFFAOYSA-N 0 0 194.165 1.779 10 30 ADEERN C=C[C@@H](C)N1CCC(=O)CC1 52142211 343301392 /nfs/dbraw/zinc/30/13/92/343301392.db2.gz PXLJYKKNQYSIEF-MRVPVSSYSA-N 0 0 153.225 1.226 10 30 ADEERN CCc1ccccc1[C@@H](N)C#N 52203981 343301826 /nfs/dbraw/zinc/30/18/26/343301826.db2.gz KILBIRMWLJGPRQ-JTQLQIEISA-N 0 0 160.220 1.772 10 30 ADEERN CC(C)N[C@H](C#N)C1CCOCC1 52178702 343301899 /nfs/dbraw/zinc/30/18/99/343301899.db2.gz IRHJAQINBGZNOQ-SNVBAGLBSA-N 0 0 182.267 1.303 10 30 ADEERN C[C@H](C#N)NC1CCC1 52209346 343302253 /nfs/dbraw/zinc/30/22/53/343302253.db2.gz FXSVRLFRQYFRPR-ZCFIWIBFSA-N 0 0 124.187 1.041 10 30 ADEERN CC[C@H](C#N)NC1CCC1 52209341 343302421 /nfs/dbraw/zinc/30/24/21/343302421.db2.gz GXAXQLMHSOSPBS-SSDOTTSWSA-N 0 0 138.214 1.431 10 30 ADEERN CC(C)[C@H](C#N)C(=O)NC1CCC1 52211266 343302427 /nfs/dbraw/zinc/30/24/27/343302427.db2.gz RMYLTGRJXFNARW-VIFPVBQESA-N 0 0 180.251 1.451 10 30 ADEERN C[C@H]1C[C@@H]1Nc1ncc(N)cc1C#N 52273602 343303427 /nfs/dbraw/zinc/30/34/27/343303427.db2.gz ZMPNUBLLZZVADD-RCOVLWMOSA-N 0 0 188.234 1.356 10 30 ADEERN C[C@H]1C[C@H]1Nc1ccc(N)cc1C#N 52274577 343303888 /nfs/dbraw/zinc/30/38/88/343303888.db2.gz SCUIOVIMAAQXHR-WRWORJQWSA-N 0 0 187.246 1.961 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@H]1C[C@@H]1C 52290491 343304527 /nfs/dbraw/zinc/30/45/27/343304527.db2.gz YXABFLUJSUFAFK-RNJXMRFFSA-N 0 0 166.224 1.061 10 30 ADEERN CCC(C#N)(CC)C(=O)N[C@@H]1C[C@H]1C 52290628 343304538 /nfs/dbraw/zinc/30/45/38/343304538.db2.gz YNSIZGDXRYMNAN-RKDXNWHRSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@@H]1C[C@@H]1C 52290486 343304661 /nfs/dbraw/zinc/30/46/61/343304661.db2.gz YXABFLUJSUFAFK-XLPZGREQSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@H]1C[C@@H]1NC(=O)C(C)(C)C#N 52290438 343304668 /nfs/dbraw/zinc/30/46/68/343304668.db2.gz XXLRWPHTSNNRFB-BQBZGAKWSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@H]1C[C@H]1NC(=O)C(C)(C)C#N 52290442 343304671 /nfs/dbraw/zinc/30/46/71/343304671.db2.gz XXLRWPHTSNNRFB-NKWVEPMBSA-N 0 0 166.224 1.061 10 30 ADEERN CCC(C#N)(CC)C(=O)N[C@H]1C[C@@H]1C 52290626 343304677 /nfs/dbraw/zinc/30/46/77/343304677.db2.gz YNSIZGDXRYMNAN-IUCAKERBSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@H]1C[C@@H]1NC(=O)C1(C#N)CCCC1 52290360 343304705 /nfs/dbraw/zinc/30/47/05/343304705.db2.gz QWJQOUUGGXFBBY-IUCAKERBSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@H]1C[C@H]1Nc1ncccc1C#N 52291804 343304854 /nfs/dbraw/zinc/30/48/54/343304854.db2.gz PRKBUUXIETVARB-IONNQARKSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@H]1C[C@@H]1Nc1ncccc1C#N 52291799 343304897 /nfs/dbraw/zinc/30/48/97/343304897.db2.gz PRKBUUXIETVARB-CBAPKCEASA-N 0 0 173.219 1.774 10 30 ADEERN C[C@H]1C[C@@H]1Nc1ccc(C#N)cn1 52291691 343305002 /nfs/dbraw/zinc/30/50/02/343305002.db2.gz JDVQFEHUPLQYRG-CBAPKCEASA-N 0 0 173.219 1.774 10 30 ADEERN C[C@H]1C[C@H]1Nc1cc(C#N)ccn1 52291741 343305049 /nfs/dbraw/zinc/30/50/49/343305049.db2.gz UGPBUSLWSNYWAR-IONNQARKSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@H]1C[C@@H]1Nc1cc(C#N)ccn1 52291735 343305050 /nfs/dbraw/zinc/30/50/50/343305050.db2.gz UGPBUSLWSNYWAR-CBAPKCEASA-N 0 0 173.219 1.774 10 30 ADEERN C[C@H]1C[C@H]1Nc1ccc(C#N)cn1 52291696 343305052 /nfs/dbraw/zinc/30/50/52/343305052.db2.gz JDVQFEHUPLQYRG-IONNQARKSA-N 0 0 173.219 1.774 10 30 ADEERN Cc1cc(SCC=O)n(C)n1 52310630 343305544 /nfs/dbraw/zinc/30/55/44/343305544.db2.gz LWFLIPCPRKXBNJ-UHFFFAOYSA-N 0 0 170.237 1.020 10 30 ADEERN Cc1cc(=S)n(CCC#N)[nH]1 52305237 343305562 /nfs/dbraw/zinc/30/55/62/343305562.db2.gz NPHHPKIVZFEVFV-UHFFFAOYSA-N 0 0 167.237 1.394 10 30 ADEERN Cc1cc(SCC#N)n(C)n1 52309730 343305598 /nfs/dbraw/zinc/30/55/98/343305598.db2.gz ANGURIMGVFTKMG-UHFFFAOYSA-N 0 0 167.237 1.344 10 30 ADEERN Cc1cc(SCCC#N)n(C)n1 52309727 343305622 /nfs/dbraw/zinc/30/56/22/343305622.db2.gz TYMRIXCYIDKULA-UHFFFAOYSA-N 0 0 181.264 1.734 10 30 ADEERN Cc1cc(SC[C@@H](C)C#N)n(C)n1 52309784 343305647 /nfs/dbraw/zinc/30/56/47/343305647.db2.gz SCKVLCQIMFFMRM-ZETCQYMHSA-N 0 0 195.291 1.980 10 30 ADEERN Cc1cc(SC[C@H](C)C#N)n(C)n1 52309786 343305787 /nfs/dbraw/zinc/30/57/87/343305787.db2.gz SCKVLCQIMFFMRM-SSDOTTSWSA-N 0 0 195.291 1.980 10 30 ADEERN C#CCNc1ccc([N+](=O)[O-])cc1C 52684479 343306528 /nfs/dbraw/zinc/30/65/28/343306528.db2.gz ZPKLTILHQJEADZ-UHFFFAOYSA-N 0 0 190.202 1.948 10 30 ADEERN CCC(C#N)(CC)S(C)(=O)=O 52788871 343306931 /nfs/dbraw/zinc/30/69/31/343306931.db2.gz AOOMLBSREBPVTP-UHFFFAOYSA-N 0 0 175.253 1.113 10 30 ADEERN C#CCOCc1ccnc(Cl)c1 52725651 343306939 /nfs/dbraw/zinc/30/69/39/343306939.db2.gz JQCHSQGPEUODAX-UHFFFAOYSA-N 0 0 181.622 1.885 10 30 ADEERN C#CCOCc1cccnc1Cl 52725644 343307141 /nfs/dbraw/zinc/30/71/41/343307141.db2.gz VQMUGODWCNJGSF-UHFFFAOYSA-N 0 0 181.622 1.885 10 30 ADEERN C[C@H](C#N)CN(C)c1cccnn1 52815703 343307371 /nfs/dbraw/zinc/30/73/71/343307371.db2.gz WRWFGKYWBFRXNL-MRVPVSSYSA-N 0 0 176.223 1.072 10 30 ADEERN C#CCOc1cc(C)nc(Cl)n1 52813898 343307415 /nfs/dbraw/zinc/30/74/15/343307415.db2.gz DKEBVGRTMKDUHV-UHFFFAOYSA-N 0 0 182.610 1.450 10 30 ADEERN C[C@@H](C#N)CN(C)c1cccnn1 52815705 343307455 /nfs/dbraw/zinc/30/74/55/343307455.db2.gz WRWFGKYWBFRXNL-QMMMGPOBSA-N 0 0 176.223 1.072 10 30 ADEERN N#CNc1cccc(C#N)c1 52832174 343307660 /nfs/dbraw/zinc/30/76/60/343307660.db2.gz JJDPEOGUMDYQBD-UHFFFAOYSA-N 0 0 143.149 1.451 10 30 ADEERN C#Cc1cccc(NC#N)c1 52831995 343307735 /nfs/dbraw/zinc/30/77/35/343307735.db2.gz DYUGKNYUWGNUGK-UHFFFAOYSA-N 0 0 142.161 1.561 10 30 ADEERN C[C@@H](NC#N)c1ccc(C#N)cc1 52832492 343308096 /nfs/dbraw/zinc/30/80/96/343308096.db2.gz VNAMLDILAKHLEY-MRVPVSSYSA-N 0 0 171.203 1.690 10 30 ADEERN N#CNc1cccc(F)c1C#N 52832427 343308153 /nfs/dbraw/zinc/30/81/53/343308153.db2.gz NRKHQBWMXHCGOA-UHFFFAOYSA-N 0 0 161.139 1.590 10 30 ADEERN N#CNc1ccc(F)c(C#N)c1 52833020 343308701 /nfs/dbraw/zinc/30/87/01/343308701.db2.gz AKBJNKHNHVQFJV-UHFFFAOYSA-N 0 0 161.139 1.590 10 30 ADEERN CCc1ccccc1N/C(N)=N/O 52833270 343309021 /nfs/dbraw/zinc/30/90/21/343309021.db2.gz RDMANFSSNMDBIV-UHFFFAOYSA-N 0 0 179.223 1.365 10 30 ADEERN Cc1ccc(N/C(N)=N/O)c(C)c1 52833224 343309042 /nfs/dbraw/zinc/30/90/42/343309042.db2.gz HRNJTFNYYCKAQP-UHFFFAOYSA-N 0 0 179.223 1.419 10 30 ADEERN Cc1cc(F)ccc1N/C(N)=N/O 52833286 343309060 /nfs/dbraw/zinc/30/90/60/343309060.db2.gz VDSWSMXYQQGDFD-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN Cc1ccc(F)cc1N/C(N)=N/O 52833262 343309080 /nfs/dbraw/zinc/30/90/80/343309080.db2.gz NLSXOTKVNUEURE-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN Cc1ccc(N/C(N)=N/O)cc1Cl 52833408 343309082 /nfs/dbraw/zinc/30/90/82/343309082.db2.gz ODBKLJOSAMAUGN-UHFFFAOYSA-N 0 0 199.641 1.764 10 30 ADEERN CCc1cccc(N/C(N)=N/O)c1 52833291 343309084 /nfs/dbraw/zinc/30/90/84/343309084.db2.gz RSRRJVMNJZMOFC-UHFFFAOYSA-N 0 0 179.223 1.365 10 30 ADEERN Cc1ccc(N/C(N)=N/O)cc1C 52833321 343309096 /nfs/dbraw/zinc/30/90/96/343309096.db2.gz HPXRQYQWFRTJDP-UHFFFAOYSA-N 0 0 179.223 1.419 10 30 ADEERN Cc1cc(C)cc(N/C(N)=N/O)c1 52833261 343309134 /nfs/dbraw/zinc/30/91/34/343309134.db2.gz ZJAUJPDAEAJLBL-UHFFFAOYSA-N 0 0 179.223 1.419 10 30 ADEERN Cc1ccc(N/C(N)=N/O)c(Cl)c1 52833399 343309139 /nfs/dbraw/zinc/30/91/39/343309139.db2.gz HOCRPQUMLAXVKS-UHFFFAOYSA-N 0 0 199.641 1.764 10 30 ADEERN N/C(=N\O)Nc1cc(F)cc(F)c1 52833289 343309143 /nfs/dbraw/zinc/30/91/43/343309143.db2.gz GBTKBPMSKUKWQD-UHFFFAOYSA-N 0 0 187.149 1.081 10 30 ADEERN CSc1ccc(N/C(N)=N/O)cc1 52833494 343309169 /nfs/dbraw/zinc/30/91/69/343309169.db2.gz GIQQGPAWEDJUOR-UHFFFAOYSA-N 0 0 197.263 1.524 10 30 ADEERN N/C(=N\O)NCc1ccccc1Cl 52833521 343309184 /nfs/dbraw/zinc/30/91/84/343309184.db2.gz XJTPFLWCCVSBFS-UHFFFAOYSA-N 0 0 199.641 1.134 10 30 ADEERN Cc1cc(Cl)ccc1N/C(N)=N/O 52833346 343309216 /nfs/dbraw/zinc/30/92/16/343309216.db2.gz UPCXKJDVKXQDHB-UHFFFAOYSA-N 0 0 199.641 1.764 10 30 ADEERN N/C(=N\O)Nc1c(F)cccc1F 52833393 343309220 /nfs/dbraw/zinc/30/92/20/343309220.db2.gz KZTONWCZGYHXCF-UHFFFAOYSA-N 0 0 187.149 1.081 10 30 ADEERN Cc1cccc(N/C(N)=N/O)c1 52833319 343309221 /nfs/dbraw/zinc/30/92/21/343309221.db2.gz GBOBFDMOOOGLPW-UHFFFAOYSA-N 0 0 165.196 1.111 10 30 ADEERN N/C(=N\O)Nc1cc(F)ccc1F 52833512 343309236 /nfs/dbraw/zinc/30/92/36/343309236.db2.gz AONMTVNLJFHROP-UHFFFAOYSA-N 0 0 187.149 1.081 10 30 ADEERN CSc1cccc(N/C(N)=N/O)c1 52833406 343309245 /nfs/dbraw/zinc/30/92/45/343309245.db2.gz RSPMFKGBOCMSQJ-UHFFFAOYSA-N 0 0 197.263 1.524 10 30 ADEERN CCc1ccc(N/C(N)=N/O)cc1 52833266 343309264 /nfs/dbraw/zinc/30/92/64/343309264.db2.gz ILKZEFVVXSMSCN-UHFFFAOYSA-N 0 0 179.223 1.365 10 30 ADEERN Cc1ccc(N/C(N)=N/O)cc1F 52833268 343309303 /nfs/dbraw/zinc/30/93/03/343309303.db2.gz YJVXSHGNAJCFKA-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN Cc1ccc(Cl)cc1N/C(N)=N/O 52833350 343309304 /nfs/dbraw/zinc/30/93/04/343309304.db2.gz DYFHPQSOUITVOJ-UHFFFAOYSA-N 0 0 199.641 1.764 10 30 ADEERN Cc1ccc(F)c(N/C(N)=N/O)c1 52833395 343309309 /nfs/dbraw/zinc/30/93/09/343309309.db2.gz TXIPZNNNWXENSF-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN C[C@@H](N/C(N)=N/O)c1cccs1 52833730 343309670 /nfs/dbraw/zinc/30/96/70/343309670.db2.gz DYIBLQDTGMKBIT-RXMQYKEDSA-N 0 0 185.252 1.103 10 30 ADEERN C[C@H](N/C(N)=N/O)c1cccs1 52833728 343309885 /nfs/dbraw/zinc/30/98/85/343309885.db2.gz DYIBLQDTGMKBIT-YFKPBYRVSA-N 0 0 185.252 1.103 10 30 ADEERN CC[C@@H](N/C(N)=N/O)c1cccs1 52834131 343310040 /nfs/dbraw/zinc/31/00/40/343310040.db2.gz GSZYKCWORHUZEO-ZCFIWIBFSA-N 0 0 199.279 1.493 10 30 ADEERN C[C@H](N/C(N)=N/O)c1cccc(F)c1 52834293 343310044 /nfs/dbraw/zinc/31/00/44/343310044.db2.gz APRZEMOEGJTHRB-LURJTMIESA-N 0 0 197.213 1.180 10 30 ADEERN Cc1ccccc1N(C)/C(N)=N/O 52834324 343310130 /nfs/dbraw/zinc/31/01/30/343310130.db2.gz CTEMBXGDMZFEGO-UHFFFAOYSA-N 0 0 179.223 1.135 10 30 ADEERN Cc1cccc(N(C)/C(N)=N/O)c1 52834220 343310141 /nfs/dbraw/zinc/31/01/41/343310141.db2.gz BFMRHTWBNLCFBY-UHFFFAOYSA-N 0 0 179.223 1.135 10 30 ADEERN CC[C@H](N/C(N)=N/O)c1cccs1 52834129 343310165 /nfs/dbraw/zinc/31/01/65/343310165.db2.gz GSZYKCWORHUZEO-LURJTMIESA-N 0 0 199.279 1.493 10 30 ADEERN Cc1c(F)cccc1N/C(N)=N/O 52834057 343310269 /nfs/dbraw/zinc/31/02/69/343310269.db2.gz UPHMLWABNKEHJJ-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN N/C(=N\O)Nc1cccc(F)c1F 52834005 343310297 /nfs/dbraw/zinc/31/02/97/343310297.db2.gz XNIVWBIZYUHKHB-UHFFFAOYSA-N 0 0 187.149 1.081 10 30 ADEERN Cc1ccc(N(C)/C(N)=N/O)cc1 52834113 343310316 /nfs/dbraw/zinc/31/03/16/343310316.db2.gz WLZWZIHASXKTHZ-UHFFFAOYSA-N 0 0 179.223 1.135 10 30 ADEERN C[C@@H](N/C(N)=N/O)c1cccc(F)c1 52834295 343310342 /nfs/dbraw/zinc/31/03/42/343310342.db2.gz APRZEMOEGJTHRB-ZCFIWIBFSA-N 0 0 197.213 1.180 10 30 ADEERN Cc1cc(C)cc(N(C)/C(N)=N/O)c1 52834454 343310731 /nfs/dbraw/zinc/31/07/31/343310731.db2.gz BVWHWHZWGXUDMS-UHFFFAOYSA-N 0 0 193.250 1.444 10 30 ADEERN Cc1ccc([C@@H](C)N/C(N)=N/O)s1 52834630 343310748 /nfs/dbraw/zinc/31/07/48/343310748.db2.gz AAZSLIIBBCPULH-ZCFIWIBFSA-N 0 0 199.279 1.411 10 30 ADEERN Cc1ccc([C@H](C)N/C(N)=N/O)s1 52834633 343310878 /nfs/dbraw/zinc/31/08/78/343310878.db2.gz AAZSLIIBBCPULH-LURJTMIESA-N 0 0 199.279 1.411 10 30 ADEERN CCc1ccc(N(C)/C(N)=N/O)cc1 52834379 343310945 /nfs/dbraw/zinc/31/09/45/343310945.db2.gz NUJLIXLIPJXTHW-UHFFFAOYSA-N 0 0 193.250 1.389 10 30 ADEERN Cc1ccn(-c2cc(C#N)ccn2)n1 52884177 343311054 /nfs/dbraw/zinc/31/10/54/343311054.db2.gz GWUWUTYIQBTKDS-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN Cc1ccn(-c2ncccc2C#N)n1 52884179 343311203 /nfs/dbraw/zinc/31/12/03/343311203.db2.gz MBQBMDSYYISOMA-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN C#CCOc1cccc(C)c1N 52856024 343311233 /nfs/dbraw/zinc/31/12/33/343311233.db2.gz QFIOZLJLHDDCIT-UHFFFAOYSA-N 0 0 161.204 1.589 10 30 ADEERN Cc1ccn(-c2ccc(C#N)cn2)n1 52884178 343311309 /nfs/dbraw/zinc/31/13/09/343311309.db2.gz SBTOXWUNKVOJLE-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN C#CCOc1ccc(N)cc1C#N 52856032 343311330 /nfs/dbraw/zinc/31/13/30/343311330.db2.gz QOQAFJKYZIOGNC-UHFFFAOYSA-N 0 0 172.187 1.152 10 30 ADEERN Cc1ccc(C#N)c(-n2ccc(C)n2)n1 52884192 343311332 /nfs/dbraw/zinc/31/13/32/343311332.db2.gz FXLAKVUYVXWIOE-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN OCCC#Cc1ccccc1F 52887727 343311524 /nfs/dbraw/zinc/31/15/24/343311524.db2.gz UCWXVNNXCKUEGN-UHFFFAOYSA-N 0 0 164.179 1.560 10 30 ADEERN C#CCC(=O)Cc1cccs1 52900081 343311557 /nfs/dbraw/zinc/31/15/57/343311557.db2.gz MBFOSSDGLHHRRS-UHFFFAOYSA-N 0 0 164.229 1.883 10 30 ADEERN Cc1ccc(CNCC#N)o1 53038019 343312492 /nfs/dbraw/zinc/31/24/92/343312492.db2.gz RAGJVJYXANQUQV-UHFFFAOYSA-N 0 0 150.181 1.201 10 30 ADEERN Cc1ccc(CN[C@H](C)C#N)o1 53037186 343312351 /nfs/dbraw/zinc/31/23/51/343312351.db2.gz CDLWSZDYGAGWHL-SSDOTTSWSA-N 0 0 164.208 1.590 10 30 ADEERN Cc1ccc(CN[C@@H](C)C#N)o1 53037184 343312486 /nfs/dbraw/zinc/31/24/86/343312486.db2.gz CDLWSZDYGAGWHL-ZETCQYMHSA-N 0 0 164.208 1.590 10 30 ADEERN C[C@@H](C#N)N[C@@]1(CO)CCC[C@@H](C)C1 53119095 343312925 /nfs/dbraw/zinc/31/29/25/343312925.db2.gz RPXAZPOROLEEDS-VWYCJHECSA-N 0 0 196.294 1.429 10 30 ADEERN CC#CC[C@H](O)Cc1cccnc1 53130453 343312948 /nfs/dbraw/zinc/31/29/48/343312948.db2.gz VTJRIISAGKBJRB-NSHDSACASA-N 0 0 175.231 1.398 10 30 ADEERN C#CCC(=O)Cc1ccncc1 53134050 343312955 /nfs/dbraw/zinc/31/29/55/343312955.db2.gz FAYSDIKUGODDIV-UHFFFAOYSA-N 0 0 159.188 1.217 10 30 ADEERN C[C@@H](C#N)N[C@]1(CO)CCC[C@@H](C)C1 53119089 343312967 /nfs/dbraw/zinc/31/29/67/343312967.db2.gz RPXAZPOROLEEDS-OUAUKWLOSA-N 0 0 196.294 1.429 10 30 ADEERN CC1CCC(CO)(N[C@H](C)C#N)CC1 53117984 343312970 /nfs/dbraw/zinc/31/29/70/343312970.db2.gz AWOQLYSARKSVDZ-HSOILSAZSA-N 0 0 196.294 1.429 10 30 ADEERN COC[C@](C)(C#N)N1CCCCC1 53199841 343313119 /nfs/dbraw/zinc/31/31/19/343313119.db2.gz IWSCOTHOBXVGET-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN Cc1cccc(C#CCO)c1C 53327678 343313918 /nfs/dbraw/zinc/31/39/18/343313918.db2.gz IBLVBYBPFYBTHS-UHFFFAOYSA-N 0 0 160.216 1.647 10 30 ADEERN O=C(NO)C1CCCCCC1 53714776 343315116 /nfs/dbraw/zinc/31/51/16/343315116.db2.gz GJONOBDEYHPYOT-UHFFFAOYSA-N 0 0 157.213 1.462 10 30 ADEERN C[C@H]1CCC[C@](C#N)(NCCO)C1 53707703 343315216 /nfs/dbraw/zinc/31/52/16/343315216.db2.gz WWRMDSYPDZSPJY-UWVGGRQHSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@H]1CCC[C@@](C#N)(NCCO)C1 53707698 343315261 /nfs/dbraw/zinc/31/52/61/343315261.db2.gz WWRMDSYPDZSPJY-VHSXEESVSA-N 0 0 182.267 1.041 10 30 ADEERN CCOCCC(=O)N(C)C[C@H](C)C#N 53733169 343315758 /nfs/dbraw/zinc/31/57/58/343315758.db2.gz FTEHBZYCLLCCCH-SECBINFHSA-N 0 0 198.266 1.031 10 30 ADEERN Cc1cccc(-c2nnc(CC#N)[nH]2)c1 53994819 343317049 /nfs/dbraw/zinc/31/70/49/343317049.db2.gz BKHWOJQMLWTAEW-UHFFFAOYSA-N 0 0 198.229 1.846 10 30 ADEERN C[C@H]1O[C@H]1c1ccco1 54083808 343317710 /nfs/dbraw/zinc/31/77/10/343317710.db2.gz YGTVOCRJSGQTGW-IYSWYEEDSA-N 0 0 124.139 1.739 10 30 ADEERN C[C@](N)(C#N)C1CCCC1 54081658 343317994 /nfs/dbraw/zinc/31/79/94/343317994.db2.gz XEQQBMUFAPWZFJ-QMMMGPOBSA-N 0 0 138.214 1.418 10 30 ADEERN CCc1cnc(NC)c(C#N)c1 54159076 343318908 /nfs/dbraw/zinc/31/89/08/343318908.db2.gz JLXMKGXRJNFIKE-UHFFFAOYSA-N 0 0 161.208 1.557 10 30 ADEERN CCc1cnc(CC#N)s1 54159007 343319012 /nfs/dbraw/zinc/31/90/12/343319012.db2.gz CNQQRFYMVMDQMR-UHFFFAOYSA-N 0 0 152.222 1.772 10 30 ADEERN CCc1cnc(N)c(C#N)c1 54159075 343319052 /nfs/dbraw/zinc/31/90/52/343319052.db2.gz IZKUSDGFHFPSCF-UHFFFAOYSA-N 0 0 147.181 1.098 10 30 ADEERN CC[C@H](CC#N)n1cnnc1 54178934 343319358 /nfs/dbraw/zinc/31/93/58/343319358.db2.gz WIDKGXQRYMARSV-SSDOTTSWSA-N 0 0 150.185 1.143 10 30 ADEERN CC[C@H](CC#N)NC(=O)NC(C)C 54178248 343319466 /nfs/dbraw/zinc/31/94/66/343319466.db2.gz XMGISQIMJYGGTD-MRVPVSSYSA-N 0 0 183.255 1.386 10 30 ADEERN CC[C@@H](CC#N)NC(=O)[C@H]1C[C@@H]1C 54177992 343319468 /nfs/dbraw/zinc/31/94/68/343319468.db2.gz KFIKFFQIVYVARL-CIUDSAMLSA-N 0 0 180.251 1.451 10 30 ADEERN CC[C@@H](CC#N)NC(=O)NC(C)C 54178245 343319482 /nfs/dbraw/zinc/31/94/82/343319482.db2.gz XMGISQIMJYGGTD-QMMMGPOBSA-N 0 0 183.255 1.386 10 30 ADEERN CC[C@@H](CC#N)n1cnnc1 54178932 343319536 /nfs/dbraw/zinc/31/95/36/343319536.db2.gz WIDKGXQRYMARSV-ZETCQYMHSA-N 0 0 150.185 1.143 10 30 ADEERN CC[C@@H](CC#N)NCc1nccn1C 54183915 343319731 /nfs/dbraw/zinc/31/97/31/343319731.db2.gz DVZNPXRSDAAMTC-VIFPVBQESA-N 0 0 192.266 1.202 10 30 ADEERN CC[C@@H](CC#N)NCc1cc[nH]n1 54183523 343319988 /nfs/dbraw/zinc/31/99/88/343319988.db2.gz KYRYCOGPZLLUJF-QMMMGPOBSA-N 0 0 178.239 1.192 10 30 ADEERN CC[C@H](CC#N)NCc1cc[nH]n1 54183524 343320058 /nfs/dbraw/zinc/32/00/58/343320058.db2.gz KYRYCOGPZLLUJF-MRVPVSSYSA-N 0 0 178.239 1.192 10 30 ADEERN CC[C@H](CC#N)NCc1nccn1C 54183916 343320107 /nfs/dbraw/zinc/32/01/07/343320107.db2.gz DVZNPXRSDAAMTC-SECBINFHSA-N 0 0 192.266 1.202 10 30 ADEERN C=CCN1CCCC[C@@H]1C=O 54237998 343320222 /nfs/dbraw/zinc/32/02/22/343320222.db2.gz BPSWVEISMWGSQG-SECBINFHSA-N 0 0 153.225 1.226 10 30 ADEERN O=CC1CCN(CC(F)F)CC1 54238646 343320233 /nfs/dbraw/zinc/32/02/33/343320233.db2.gz HQFWZAKMRSYNEX-UHFFFAOYSA-N 0 0 177.194 1.162 10 30 ADEERN O=C[C@H]1CCCCN1Cc1ccco1 54238310 343320247 /nfs/dbraw/zinc/32/02/47/343320247.db2.gz VTAODKYMSVIVTA-SNVBAGLBSA-N 0 0 193.246 1.833 10 30 ADEERN C=C(Cl)CN1CCCC[C@H]1C=O 54238009 343320262 /nfs/dbraw/zinc/32/02/62/343320262.db2.gz JHLSHTUUXXOGBS-VIFPVBQESA-N 0 0 187.670 1.792 10 30 ADEERN O=C[C@@H]1CCCCN1Cc1ccco1 54238311 343320279 /nfs/dbraw/zinc/32/02/79/343320279.db2.gz VTAODKYMSVIVTA-JTQLQIEISA-N 0 0 193.246 1.833 10 30 ADEERN O=CC1CCN(CC(F)(F)F)CC1 54239039 343320308 /nfs/dbraw/zinc/32/03/08/343320308.db2.gz MAEXIOSVLWZGFB-UHFFFAOYSA-N 0 0 195.184 1.460 10 30 ADEERN CC[C@H](C#N)N1CCC(C=O)CC1 54239010 343320339 /nfs/dbraw/zinc/32/03/39/343320339.db2.gz XRCLWOGFQZILOX-SNVBAGLBSA-N 0 0 180.251 1.199 10 30 ADEERN O=C[C@H]1CCCN(CC(F)(F)F)C1 54219026 343320363 /nfs/dbraw/zinc/32/03/63/343320363.db2.gz UWNJWFXFOMWDAS-ZETCQYMHSA-N 0 0 195.184 1.460 10 30 ADEERN CC#CCN1CCCC[C@@H]1C=O 54237782 343320383 /nfs/dbraw/zinc/32/03/83/343320383.db2.gz SCZPLDJAGQDFOH-SNVBAGLBSA-N 0 0 165.236 1.063 10 30 ADEERN CC[C@@H](C#N)N1CCC[C@H](C=O)C1 54218918 343320394 /nfs/dbraw/zinc/32/03/94/343320394.db2.gz PVORFTNAZMNKDW-UWVGGRQHSA-N 0 0 180.251 1.199 10 30 ADEERN CC[C@@H](C#N)N1CCC(C=O)CC1 54239009 343320397 /nfs/dbraw/zinc/32/03/97/343320397.db2.gz XRCLWOGFQZILOX-JTQLQIEISA-N 0 0 180.251 1.199 10 30 ADEERN C=C(Cl)CN1CCC[C@@H](C=O)C1 54219201 343320440 /nfs/dbraw/zinc/32/04/40/343320440.db2.gz SDEJHUUMAATISH-SECBINFHSA-N 0 0 187.670 1.650 10 30 ADEERN O=C[C@@H]1CCCN(CC(F)(F)F)C1 54219029 343320450 /nfs/dbraw/zinc/32/04/50/343320450.db2.gz UWNJWFXFOMWDAS-SSDOTTSWSA-N 0 0 195.184 1.460 10 30 ADEERN C=CCN1CCCC[C@H]1C=O 54237999 343320606 /nfs/dbraw/zinc/32/06/06/343320606.db2.gz BPSWVEISMWGSQG-VIFPVBQESA-N 0 0 153.225 1.226 10 30 ADEERN CC#CCN1CCCC[C@H]1C=O 54237783 343320611 /nfs/dbraw/zinc/32/06/11/343320611.db2.gz SCZPLDJAGQDFOH-JTQLQIEISA-N 0 0 165.236 1.063 10 30 ADEERN O=CC1CCN(c2ccccn2)CC1 54268396 343320778 /nfs/dbraw/zinc/32/07/78/343320778.db2.gz PFPXWVIHPPHHGU-UHFFFAOYSA-N 0 0 190.246 1.497 10 30 ADEERN O=C[C@H]1CCCCN1c1ccncn1 54268389 343320828 /nfs/dbraw/zinc/32/08/28/343320828.db2.gz ONACGLDVZXSVBU-SECBINFHSA-N 0 0 191.234 1.034 10 30 ADEERN O=C[C@H]1CCCCN1c1cnccn1 54268165 343320851 /nfs/dbraw/zinc/32/08/51/343320851.db2.gz QVXFXFIRTBXUND-SECBINFHSA-N 0 0 191.234 1.034 10 30 ADEERN O=C[C@H]1CCCN(c2nccs2)C1 54268626 343320905 /nfs/dbraw/zinc/32/09/05/343320905.db2.gz STXBJAKXJILLRU-QMMMGPOBSA-N 0 0 196.275 1.558 10 30 ADEERN O=C[C@H]1CCCCN1c1ncccn1 54268169 343320908 /nfs/dbraw/zinc/32/09/08/343320908.db2.gz SAOIZTITVOLSEJ-SECBINFHSA-N 0 0 191.234 1.034 10 30 ADEERN O=C[C@@H]1CCCCN1c1cccnn1 54268122 343320968 /nfs/dbraw/zinc/32/09/68/343320968.db2.gz ZUMAOAUOMSPYRP-VIFPVBQESA-N 0 0 191.234 1.034 10 30 ADEERN O=C[C@@H]1CCCCN1c1ccncn1 54268390 343320984 /nfs/dbraw/zinc/32/09/84/343320984.db2.gz ONACGLDVZXSVBU-VIFPVBQESA-N 0 0 191.234 1.034 10 30 ADEERN O=C[C@H]1CCCCN1c1cccnn1 54268121 343320988 /nfs/dbraw/zinc/32/09/88/343320988.db2.gz ZUMAOAUOMSPYRP-SECBINFHSA-N 0 0 191.234 1.034 10 30 ADEERN O=C[C@H]1CCCCN1c1nccs1 54268139 343321002 /nfs/dbraw/zinc/32/10/02/343321002.db2.gz NWEJTBRXSGWHBI-MRVPVSSYSA-N 0 0 196.275 1.701 10 30 ADEERN O=CC1CCN(c2nccs2)CC1 54268429 343321010 /nfs/dbraw/zinc/32/10/10/343321010.db2.gz XOQRICICDNTYDO-UHFFFAOYSA-N 0 0 196.275 1.558 10 30 ADEERN O=C[C@@H]1CCCCN1c1nccs1 54268140 343321028 /nfs/dbraw/zinc/32/10/28/343321028.db2.gz NWEJTBRXSGWHBI-QMMMGPOBSA-N 0 0 196.275 1.701 10 30 ADEERN O=C[C@@H]1CCCN(c2nccs2)C1 54268627 343321036 /nfs/dbraw/zinc/32/10/36/343321036.db2.gz STXBJAKXJILLRU-MRVPVSSYSA-N 0 0 196.275 1.558 10 30 ADEERN O=C[C@@H]1CCCCN1c1ccncc1 54268192 343321061 /nfs/dbraw/zinc/32/10/61/343321061.db2.gz JQQQTRXYVTXGLJ-NSHDSACASA-N 0 0 190.246 1.639 10 30 ADEERN C=C(Cl)CN1CCC(C=O)CC1 54239088 343321081 /nfs/dbraw/zinc/32/10/81/343321081.db2.gz PGFGGXJKUVXASD-UHFFFAOYSA-N 0 0 187.670 1.650 10 30 ADEERN C=CCC(=O)Nc1cccc(O)c1 54400299 343322457 /nfs/dbraw/zinc/32/24/57/343322457.db2.gz SDIIJQYCRPNUCA-UHFFFAOYSA-N 0 0 177.203 1.907 10 30 ADEERN CN(CC1CC1)c1nccnc1C#N 54379260 343322463 /nfs/dbraw/zinc/32/24/63/343322463.db2.gz OZHOEVMBGNMBSU-UHFFFAOYSA-N 0 0 188.234 1.194 10 30 ADEERN CC(C)COc1nccnc1C#N 54379580 343322488 /nfs/dbraw/zinc/32/24/88/343322488.db2.gz SUNIXBKGZBVLRZ-UHFFFAOYSA-N 0 0 177.207 1.383 10 30 ADEERN CC(C)N(C)c1nccnc1C#N 54379087 343322519 /nfs/dbraw/zinc/32/25/19/343322519.db2.gz SSMMDWQPJMNBMM-UHFFFAOYSA-N 0 0 176.223 1.193 10 30 ADEERN CC(C)Oc1nccnc1C#N 54379606 343322560 /nfs/dbraw/zinc/32/25/60/343322560.db2.gz DDWOKYINNTWCIP-UHFFFAOYSA-N 0 0 163.180 1.135 10 30 ADEERN CCN(CC)c1nccnc1C#N 54378985 343322655 /nfs/dbraw/zinc/32/26/55/343322655.db2.gz JEDCCZQGRIGQRU-UHFFFAOYSA-N 0 0 176.223 1.194 10 30 ADEERN C[C@H]1C[C@@H]1Nc1nccnc1C#N 54378364 343322700 /nfs/dbraw/zinc/32/27/00/343322700.db2.gz ACMGMXKZJWNQIU-BQBZGAKWSA-N 0 0 174.207 1.169 10 30 ADEERN CCN(c1nccnc1C#N)C1CC1 54379180 343322707 /nfs/dbraw/zinc/32/27/07/343322707.db2.gz CGFNCMNUPNXRNF-UHFFFAOYSA-N 0 0 188.234 1.337 10 30 ADEERN CCC(C)(C)Nc1nccnc1C#N 54378984 343322729 /nfs/dbraw/zinc/32/27/29/343322729.db2.gz KCBHSUONZZNDLU-UHFFFAOYSA-N 0 0 190.250 1.949 10 30 ADEERN CCCOc1nccnc1C#N 54380143 343322806 /nfs/dbraw/zinc/32/28/06/343322806.db2.gz YLBXHDSIEMLWDP-UHFFFAOYSA-N 0 0 163.180 1.137 10 30 ADEERN CC[C@H](C)Nc1nccnc1C#N 54376930 343322825 /nfs/dbraw/zinc/32/28/25/343322825.db2.gz GNJSDHUDCNHYDD-ZETCQYMHSA-N 0 0 176.223 1.559 10 30 ADEERN CCC(C)(C)C(=O)N(C)[C@@H](C)C#N 54403127 343322873 /nfs/dbraw/zinc/32/28/73/343322873.db2.gz DJMTXZCPVALAOR-QMMMGPOBSA-N 0 0 182.267 1.793 10 30 ADEERN C=CCC(=O)Nc1c(C)n[nH]c1C 54400618 343322914 /nfs/dbraw/zinc/32/29/14/343322914.db2.gz PNEIMCAMROMKBU-UHFFFAOYSA-N 0 0 179.223 1.541 10 30 ADEERN CCC(C)(C)C(=O)NC(C)(C)C#N 54403095 343323014 /nfs/dbraw/zinc/32/30/14/343323014.db2.gz SIOSGBNUBHNJKH-UHFFFAOYSA-N 0 0 182.267 1.841 10 30 ADEERN CCC(C)(C)C(=O)N[C@H](C)C#N 54403097 343323090 /nfs/dbraw/zinc/32/30/90/343323090.db2.gz LIUBMLBTLGBSBZ-SSDOTTSWSA-N 0 0 168.240 1.451 10 30 ADEERN CCC(C)(C)C(=O)N(C)[C@H](C)C#N 54403128 343323097 /nfs/dbraw/zinc/32/30/97/343323097.db2.gz DJMTXZCPVALAOR-MRVPVSSYSA-N 0 0 182.267 1.793 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)NC1CC1 54457174 343324200 /nfs/dbraw/zinc/32/42/00/343324200.db2.gz VYBYUIZYSYMZOZ-VIFPVBQESA-N 0 0 181.239 1.140 10 30 ADEERN CC=C=CC(=O)c1ccco1 54445643 343324241 /nfs/dbraw/zinc/32/42/41/343324241.db2.gz CHPLBRFRBFLMGI-UHFFFAOYSA-N 0 0 148.161 1.876 10 30 ADEERN C#CC[C@H](O)c1ccco1 54445794 343324255 /nfs/dbraw/zinc/32/42/55/343324255.db2.gz HMTYJEBHTKFYGP-ZETCQYMHSA-N 0 0 136.150 1.336 10 30 ADEERN N#CC1(NC(=O)NC2CC2)CCCC1 54457165 343324263 /nfs/dbraw/zinc/32/42/63/343324263.db2.gz NRVYZBWTRVJPDF-UHFFFAOYSA-N 0 0 193.250 1.284 10 30 ADEERN CC[C@](C)(C#N)NC(=O)NC1CC1 54457176 343324283 /nfs/dbraw/zinc/32/42/83/343324283.db2.gz VYBYUIZYSYMZOZ-SECBINFHSA-N 0 0 181.239 1.140 10 30 ADEERN C=C=CC(=O)c1ccco1 54445686 343324321 /nfs/dbraw/zinc/32/43/21/343324321.db2.gz ZEODVKRERGUEEG-UHFFFAOYSA-N 0 0 134.134 1.486 10 30 ADEERN N/C(=N/O)c1csc2ccccc12 54462762 343324542 /nfs/dbraw/zinc/32/45/42/343324542.db2.gz ABAZOFGUPYQVIQ-UHFFFAOYSA-N 0 0 192.243 1.996 10 30 ADEERN C[C@H](C#N)CN(C)Cc1ncccn1 54459890 343324775 /nfs/dbraw/zinc/32/47/75/343324775.db2.gz MAYZYVAVNCIHNF-SECBINFHSA-N 0 0 190.250 1.068 10 30 ADEERN CCN(CCC#N)Cc1ncccn1 54459889 343324793 /nfs/dbraw/zinc/32/47/93/343324793.db2.gz MGULRIUANBELPE-UHFFFAOYSA-N 0 0 190.250 1.212 10 30 ADEERN C[C@@H](C#N)CN(C)Cc1ncccn1 54459892 343324817 /nfs/dbraw/zinc/32/48/17/343324817.db2.gz MAYZYVAVNCIHNF-VIFPVBQESA-N 0 0 190.250 1.068 10 30 ADEERN CC#CCC(=O)CSC 54494437 343324911 /nfs/dbraw/zinc/32/49/11/343324911.db2.gz CUEPVFJNDKVRBU-UHFFFAOYSA-N 0 0 142.223 1.332 10 30 ADEERN C#CCN[C@H]1CCCC[C@H]1C#N 54822714 343329085 /nfs/dbraw/zinc/32/90/85/343329085.db2.gz DUJRUAMKSIUEHP-UWVGGRQHSA-N 0 0 162.236 1.292 10 30 ADEERN C#CCN[C@H]1CCCCC[C@@H]1C#N 54822716 343329116 /nfs/dbraw/zinc/32/91/16/343329116.db2.gz WQTAVXDMXSHBJR-MNOVXSKESA-N 0 0 176.263 1.682 10 30 ADEERN C#CCN[C@H]1CCCC[C@@H]1C#N 54822712 343329181 /nfs/dbraw/zinc/32/91/81/343329181.db2.gz DUJRUAMKSIUEHP-ZJUUUORDSA-N 0 0 162.236 1.292 10 30 ADEERN Fc1cc(F)cc(OC[C@H]2CO2)c1 54932981 343331939 /nfs/dbraw/zinc/33/19/39/343331939.db2.gz CBTAKVQKBXVVSJ-VIFPVBQESA-N 0 0 186.157 1.742 10 30 ADEERN Cc1cc(CS)ccn1 59162722 343342754 /nfs/dbraw/zinc/34/27/54/343342754.db2.gz CSESNENYWVSHFI-UHFFFAOYSA-N 0 0 139.223 1.820 10 30 ADEERN C[C@@]1(C2CCCC2)CO1 55026820 343332586 /nfs/dbraw/zinc/33/25/86/343332586.db2.gz AYAMLWNAFAEADV-QMMMGPOBSA-N 0 0 126.199 1.966 10 30 ADEERN c1ccc2c(c1)CC[C@@]1(CO1)C2 55026803 343332605 /nfs/dbraw/zinc/33/26/05/343332605.db2.gz ZQQCLTUXMLYXMB-NSHDSACASA-N 0 0 160.216 1.944 10 30 ADEERN c1ccc2c(c1)CC[C@]1(CO1)C2 55026801 343332714 /nfs/dbraw/zinc/33/27/14/343332714.db2.gz ZQQCLTUXMLYXMB-LLVKDONJSA-N 0 0 160.216 1.944 10 30 ADEERN c1ccc2c(c1)CC1(CO1)C2 55026791 343332721 /nfs/dbraw/zinc/33/27/21/343332721.db2.gz KJLYVWSFIYRUEQ-UHFFFAOYSA-N 0 0 146.189 1.554 10 30 ADEERN C[C@]1(C2CCCC2)CO1 55026818 343332743 /nfs/dbraw/zinc/33/27/43/343332743.db2.gz AYAMLWNAFAEADV-MRVPVSSYSA-N 0 0 126.199 1.966 10 30 ADEERN C[C@@H]1CCCC[C@@]12CO2 55026985 343332924 /nfs/dbraw/zinc/33/29/24/343332924.db2.gz OEZJCNRSWITYNU-HTQZYQBOSA-N 0 0 126.199 1.966 10 30 ADEERN CC[C@@]1(C(C)C)CO1 55027087 343333010 /nfs/dbraw/zinc/33/30/10/343333010.db2.gz CZDLFDOHSBFLRD-ZETCQYMHSA-N 0 0 114.188 1.821 10 30 ADEERN c1ccc2c(c1)CC[C@@]21CO1 55027073 343333023 /nfs/dbraw/zinc/33/30/23/343333023.db2.gz JDPDZIGYFWUCHQ-SNVBAGLBSA-N 0 0 146.189 1.858 10 30 ADEERN C[C@H]1CCCC[C@@]12CO2 55026987 343333027 /nfs/dbraw/zinc/33/30/27/343333027.db2.gz OEZJCNRSWITYNU-JGVFFNPUSA-N 0 0 126.199 1.966 10 30 ADEERN COC(C)(C)C[C@@]1(C)CO1 55027101 343333032 /nfs/dbraw/zinc/33/30/32/343333032.db2.gz OEHVELJJTGDKSV-QMMMGPOBSA-N 0 0 144.214 1.590 10 30 ADEERN COc1cccc([C@]2(C)CO2)c1 55032397 343333274 /nfs/dbraw/zinc/33/32/74/343333274.db2.gz JWTROARTXJMXQS-JTQLQIEISA-N 0 0 164.204 1.941 10 30 ADEERN COc1ccccc1[C@@]1(C)CO1 55032379 343333342 /nfs/dbraw/zinc/33/33/42/343333342.db2.gz BYWYFNWBUWQCTL-SNVBAGLBSA-N 0 0 164.204 1.941 10 30 ADEERN COc1ccccc1[C@]1(C)CO1 55032382 343333429 /nfs/dbraw/zinc/33/34/29/343333429.db2.gz BYWYFNWBUWQCTL-JTQLQIEISA-N 0 0 164.204 1.941 10 30 ADEERN COc1cccc([C@@]2(C)CO2)c1 55032396 343333515 /nfs/dbraw/zinc/33/35/15/343333515.db2.gz JWTROARTXJMXQS-SNVBAGLBSA-N 0 0 164.204 1.941 10 30 ADEERN C#CC[C@@H](O)Cc1csc(C)n1 55294465 343335167 /nfs/dbraw/zinc/33/51/67/343335167.db2.gz XCQSITMLLILPKM-SECBINFHSA-N 0 0 181.260 1.378 10 30 ADEERN C#CCC(=O)Cc1csc(C)n1 55294285 343335185 /nfs/dbraw/zinc/33/51/85/343335185.db2.gz RHZFFMCFFYQDKO-UHFFFAOYSA-N 0 0 179.244 1.586 10 30 ADEERN C#CC[C@@H](O)Cc1nc(C)cs1 55267172 343335186 /nfs/dbraw/zinc/33/51/86/343335186.db2.gz BQYQAMPDFCNPFF-MRVPVSSYSA-N 0 0 181.260 1.378 10 30 ADEERN CC#CC[C@H](O)Cc1csc(C)n1 55294413 343335221 /nfs/dbraw/zinc/33/52/21/343335221.db2.gz IRYKMVDSYGKOMU-JTQLQIEISA-N 0 0 195.287 1.768 10 30 ADEERN Cc1cc(=O)[nH]c(S[C@H](C)C#N)n1 55278972 343335230 /nfs/dbraw/zinc/33/52/30/343335230.db2.gz LZNMBRSNAALDRM-ZCFIWIBFSA-N 0 0 195.247 1.495 10 30 ADEERN CC#CC[C@H](O)Cc1nc(C)cs1 55267075 343335238 /nfs/dbraw/zinc/33/52/38/343335238.db2.gz PCIMPBOXYHGDLT-VIFPVBQESA-N 0 0 195.287 1.768 10 30 ADEERN Cc1cc(=O)[nH]c(S[C@@H](C)C#N)n1 55278970 343335263 /nfs/dbraw/zinc/33/52/63/343335263.db2.gz LZNMBRSNAALDRM-LURJTMIESA-N 0 0 195.247 1.495 10 30 ADEERN CC#CC[C@@H](O)Cc1csc(C)n1 55294414 343335273 /nfs/dbraw/zinc/33/52/73/343335273.db2.gz IRYKMVDSYGKOMU-SNVBAGLBSA-N 0 0 195.287 1.768 10 30 ADEERN CC#CC[C@@H](O)Cc1nc(C)cs1 55267077 343335327 /nfs/dbraw/zinc/33/53/27/343335327.db2.gz PCIMPBOXYHGDLT-SECBINFHSA-N 0 0 195.287 1.768 10 30 ADEERN C#CC[C@H](O)Cc1nc(C)cs1 55267174 343335332 /nfs/dbraw/zinc/33/53/32/343335332.db2.gz BQYQAMPDFCNPFF-QMMMGPOBSA-N 0 0 181.260 1.378 10 30 ADEERN CC#CCC(=O)Cc1nc(C)cs1 55266785 343335374 /nfs/dbraw/zinc/33/53/74/343335374.db2.gz FZAIVIUHPARRGB-UHFFFAOYSA-N 0 0 193.271 1.977 10 30 ADEERN O=C(C1=CCCC1)[C@@H]1COCCO1 55298369 343335427 /nfs/dbraw/zinc/33/54/27/343335427.db2.gz XUFZUSHXCPUDCP-VIFPVBQESA-N 0 0 182.219 1.081 10 30 ADEERN O=C(C1=CCCCC1)[C@H]1COCCO1 55298367 343335529 /nfs/dbraw/zinc/33/55/29/343335529.db2.gz HRWVOTDOOJVLGZ-SNVBAGLBSA-N 0 0 196.246 1.471 10 30 ADEERN COC(=O)Nc1ccc(CC#N)cc1 57362612 343337153 /nfs/dbraw/zinc/33/71/53/343337153.db2.gz QRSWXYRJCHDDSO-UHFFFAOYSA-N 0 0 190.202 1.931 10 30 ADEERN N/C(=N\O)c1ccc2cc[nH]c2c1 57354831 343337253 /nfs/dbraw/zinc/33/72/53/343337253.db2.gz VNEHRDNLEQBNOG-UHFFFAOYSA-N 0 0 175.191 1.262 10 30 ADEERN CCCCCn1cnc(C#N)n1 57616911 343337576 /nfs/dbraw/zinc/33/75/76/343337576.db2.gz GDSVUEKRIDLSRQ-UHFFFAOYSA-N 0 0 164.212 1.340 10 30 ADEERN C#CCOc1ccc2c(c1)OCC2=O 57524189 343337580 /nfs/dbraw/zinc/33/75/80/343337580.db2.gz QKRKQSCYKZOMGY-UHFFFAOYSA-N 0 0 188.182 1.274 10 30 ADEERN CN(C(=O)C1CC1)C1(C#N)CCCC1 57488615 343337709 /nfs/dbraw/zinc/33/77/09/343337709.db2.gz VQCDHKYVYIGUHR-UHFFFAOYSA-N 0 0 192.262 1.691 10 30 ADEERN Cc1cccn(C[C@H](C)C#N)c1=O 57831028 343338127 /nfs/dbraw/zinc/33/81/27/343338127.db2.gz KMHFUYQPUXAPQK-MRVPVSSYSA-N 0 0 176.219 1.316 10 30 ADEERN Cc1ccn(C[C@@H](C)C#N)c(=O)c1 57831037 343338200 /nfs/dbraw/zinc/33/82/00/343338200.db2.gz GSMBZVCLYMIMQD-VIFPVBQESA-N 0 0 176.219 1.316 10 30 ADEERN Cc1cccn(CCCC#N)c1=O 57879283 343338238 /nfs/dbraw/zinc/33/82/38/343338238.db2.gz WRZDAZSCRITAAF-UHFFFAOYSA-N 0 0 176.219 1.461 10 30 ADEERN Cc1ccn(C[C@H](C)C#N)c(=O)c1 57831041 343338287 /nfs/dbraw/zinc/33/82/87/343338287.db2.gz GSMBZVCLYMIMQD-SECBINFHSA-N 0 0 176.219 1.316 10 30 ADEERN Cc1cccn(C[C@@H](C)C#N)c1=O 57831021 343338291 /nfs/dbraw/zinc/33/82/91/343338291.db2.gz KMHFUYQPUXAPQK-QMMMGPOBSA-N 0 0 176.219 1.316 10 30 ADEERN CN1Cc2ccc(C#N)cc2C1 58011943 343338325 /nfs/dbraw/zinc/33/83/25/343338325.db2.gz LRTZJQXKCNLSGJ-UHFFFAOYSA-N 0 0 158.204 1.504 10 30 ADEERN C1=CCC2=C(N=1)c1ncccc1[C@@H]1O[C@H]21 57989128 343338399 /nfs/dbraw/zinc/33/83/99/343338399.db2.gz URZHMNQPTNKTCK-NWDGAFQWSA-N 0 0 196.209 1.876 10 30 ADEERN O=C(CC(F)(F)F)Nc1nc[nH]n1 58003409 343338576 /nfs/dbraw/zinc/33/85/76/343338576.db2.gz ILHRMEIHEUYOFC-UHFFFAOYSA-N 0 0 194.116 1.345 10 30 ADEERN N#Cc1cnc(-c2ccco2)nc1N 58038913 343338763 /nfs/dbraw/zinc/33/87/63/343338763.db2.gz VZSUWTHUJYMDII-UHFFFAOYSA-N 0 0 186.174 1.190 10 30 ADEERN CC[C@@H]1C[C@@H](S)CO1 60159404 343351725 /nfs/dbraw/zinc/35/17/25/343351725.db2.gz RUSRZEHNRBOJJG-PHDIDXHHSA-N 0 0 132.228 1.484 10 30 ADEERN CC(C)COC(=O)Nc1nc[nH]n1 58386738 343339370 /nfs/dbraw/zinc/33/93/70/343339370.db2.gz BHDNLJBRDQISED-UHFFFAOYSA-N 0 0 184.199 1.023 10 30 ADEERN CC=CC=CC(=O)Nc1nc[nH]n1 58386717 343339671 /nfs/dbraw/zinc/33/96/71/343339671.db2.gz OMOGNFUMAMDWAX-MQQKCMAXSA-N 0 0 178.195 1.525 10 30 ADEERN CCCC(=O)N1CCC[C@H]1C#N 58518087 343339929 /nfs/dbraw/zinc/33/99/29/343339929.db2.gz GWNLEQYGBQAPOT-QMMMGPOBSA-N 0 0 166.224 1.301 10 30 ADEERN CCCC(=O)N[C@H](C#N)C(C)C 58518243 343340040 /nfs/dbraw/zinc/34/00/40/343340040.db2.gz GYWSJBHMNMIXCT-MRVPVSSYSA-N 0 0 168.240 1.451 10 30 ADEERN CCC(=O)N(C)C(C)(C)C#N 58517667 343340107 /nfs/dbraw/zinc/34/01/07/343340107.db2.gz DDRJHCSMYGQCCH-UHFFFAOYSA-N 0 0 154.213 1.157 10 30 ADEERN CCCC(=O)N1CCC[C@@H]1C#N 58518084 343340152 /nfs/dbraw/zinc/34/01/52/343340152.db2.gz GWNLEQYGBQAPOT-MRVPVSSYSA-N 0 0 166.224 1.301 10 30 ADEERN CCCC(=O)N[C@@H](C#N)C(C)C 58518239 343340166 /nfs/dbraw/zinc/34/01/66/343340166.db2.gz GYWSJBHMNMIXCT-QMMMGPOBSA-N 0 0 168.240 1.451 10 30 ADEERN CCCCC(=O)N(CC#N)C1CC1 58519641 343340323 /nfs/dbraw/zinc/34/03/23/343340323.db2.gz DLXJYUIWTPANFT-UHFFFAOYSA-N 0 0 180.251 1.691 10 30 ADEERN CC(C)NC(CC(F)(F)F)=NN 58565047 343340739 /nfs/dbraw/zinc/34/07/39/343340739.db2.gz UELZOKOEUFXNTM-UHFFFAOYSA-N 0 0 183.177 1.209 10 30 ADEERN C[C@@H]1C[C@@H]1[C@@H]1CO1 59080128 343341726 /nfs/dbraw/zinc/34/17/26/343341726.db2.gz RCBGOIVGIFJDFC-SRQIZXRXSA-N 0 0 98.145 1.041 10 30 ADEERN CCCNC1=CC(=O)C[C@@H](C)C1 58836407 343341512 /nfs/dbraw/zinc/34/15/12/343341512.db2.gz WZRJUCINEANZQY-QMMMGPOBSA-N 0 0 167.252 1.869 10 30 ADEERN C[C@@H]1C[C@H]1[C@@H]1CO1 59080130 343341744 /nfs/dbraw/zinc/34/17/44/343341744.db2.gz RCBGOIVGIFJDFC-PBXRRBTRSA-N 0 0 98.145 1.041 10 30 ADEERN C#Cc1ccc(-n2ccnc2)cc1 59019993 343341779 /nfs/dbraw/zinc/34/17/79/343341779.db2.gz JGOYNXHKBLLFEQ-UHFFFAOYSA-N 0 0 168.199 1.854 10 30 ADEERN C[C@@H](c1ccccc1)N1C[C@@H]1C=O 59104049 343342360 /nfs/dbraw/zinc/34/23/60/343342360.db2.gz FSEPAAIMOIHFQW-WKAHHKJFSA-N 0 0 175.231 1.631 10 30 ADEERN CN(C(N)=O)c1cccc(C#N)c1 59095316 343342380 /nfs/dbraw/zinc/34/23/80/343342380.db2.gz HFXJVWOCAXIXQA-UHFFFAOYSA-N 0 0 175.191 1.073 10 30 ADEERN CN(CCC#N)c1cccc(C#N)c1 59183918 343342473 /nfs/dbraw/zinc/34/24/73/343342473.db2.gz AGTQHCSIPAAIPN-UHFFFAOYSA-N 0 0 185.230 1.908 10 30 ADEERN CN(C)/N=C/c1cccc(O)c1 59154287 343342529 /nfs/dbraw/zinc/34/25/29/343342529.db2.gz JOXYCDGRHYXMKI-JXMROGBWSA-N 0 0 164.208 1.288 10 30 ADEERN [N-]=[N+]=NC1=CCCCC1=O 59159866 343342723 /nfs/dbraw/zinc/34/27/23/343342723.db2.gz JGAPLVDZTGUZTH-UHFFFAOYSA-N 0 0 137.142 1.934 10 30 ADEERN C#CCN(C)c1cccc(C#N)c1 59183955 343342731 /nfs/dbraw/zinc/34/27/31/343342731.db2.gz PMOUWXOGXUKAKB-UHFFFAOYSA-N 0 0 170.215 1.628 10 30 ADEERN CC(=O)/C=C/c1nccs1 59214455 343343108 /nfs/dbraw/zinc/34/31/08/343343108.db2.gz UTUDCEAINKGFPF-NSCUHMNNSA-N 0 0 153.206 1.745 10 30 ADEERN CN(C)C(=O)Nc1ccccc1C#N 59244833 343343237 /nfs/dbraw/zinc/34/32/37/343343237.db2.gz DTMUXZXFOWUJQZ-UHFFFAOYSA-N 0 0 189.218 1.652 10 30 ADEERN C=C(C)C(=O)ON(CC)CC 59338610 343344057 /nfs/dbraw/zinc/34/40/57/343344057.db2.gz YSCOODQOCWOXNL-UHFFFAOYSA-N 0 0 157.213 1.363 10 30 ADEERN C[C@@H](S)C(=O)OC1CCCC1 59391777 343344291 /nfs/dbraw/zinc/34/42/91/343344291.db2.gz IBVKEFWUBQZZTJ-ZCFIWIBFSA-N 0 0 174.265 1.791 10 30 ADEERN CN/N=C/c1ccc(OC)c(OC)c1 59398997 343344363 /nfs/dbraw/zinc/34/43/63/343344363.db2.gz VYSXIYGXPICWAZ-KPKJPENVSA-N 0 0 194.234 1.257 10 30 ADEERN C[C@H](S)C(=O)OC1CCCC1 59391774 343344498 /nfs/dbraw/zinc/34/44/98/343344498.db2.gz IBVKEFWUBQZZTJ-LURJTMIESA-N 0 0 174.265 1.791 10 30 ADEERN C[C@H](C=O)OC(C)(C)C 59423906 343344649 /nfs/dbraw/zinc/34/46/49/343344649.db2.gz XZNQPRZKTSYWMP-ZCFIWIBFSA-N 0 0 130.187 1.389 10 30 ADEERN C[C@@H](C=O)OC(C)(C)C 59423905 343344807 /nfs/dbraw/zinc/34/48/07/343344807.db2.gz XZNQPRZKTSYWMP-LURJTMIESA-N 0 0 130.187 1.389 10 30 ADEERN CN(C)c1ccc([N+](=O)[O-])c(C#N)c1 59463007 343344950 /nfs/dbraw/zinc/34/49/50/343344950.db2.gz DRDILJFMVCWKPR-UHFFFAOYSA-N 0 0 191.190 1.532 10 30 ADEERN COC(=O)CCc1cccc(C#N)c1 59520150 343345358 /nfs/dbraw/zinc/34/53/58/343345358.db2.gz YPAZQTSKIDBDAQ-UHFFFAOYSA-N 0 0 189.214 1.664 10 30 ADEERN Cc1c(N)cc(N)cc1C#N 59541384 343345466 /nfs/dbraw/zinc/34/54/66/343345466.db2.gz MHBMJROMRMOGKH-UHFFFAOYSA-N 0 0 147.181 1.031 10 30 ADEERN CC1(C)N[C@](C)(C#N)CS1 59571532 343345832 /nfs/dbraw/zinc/34/58/32/343345832.db2.gz AZGCJRXGVUZOSJ-SSDOTTSWSA-N 0 0 156.254 1.341 10 30 ADEERN C[S@](=O)Cc1cccc(C#N)c1N 59556642 343345848 /nfs/dbraw/zinc/34/58/48/343345848.db2.gz ULGVCLLENSJGFX-CYBMUJFWSA-N 0 0 194.259 1.019 10 30 ADEERN C[S@@](=O)Cc1cccc(C#N)c1N 59556641 343345849 /nfs/dbraw/zinc/34/58/49/343345849.db2.gz ULGVCLLENSJGFX-ZDUSSCGKSA-N 0 0 194.259 1.019 10 30 ADEERN CCNc1sc(C#N)c(N)c1C#N 59606783 343346061 /nfs/dbraw/zinc/34/60/61/343346061.db2.gz XXZAHJDATMFJJB-UHFFFAOYSA-N 0 0 192.247 1.505 10 30 ADEERN CNc1sc(C(C)=O)c(N)c1C#N 59606772 343346073 /nfs/dbraw/zinc/34/60/73/343346073.db2.gz RPSSFOWIPHOGLZ-UHFFFAOYSA-N 0 0 195.247 1.446 10 30 ADEERN CCCC[C@@H]1O[C@H]1C=O 59575853 343346128 /nfs/dbraw/zinc/34/61/28/343346128.db2.gz JSGLRFSEKUNPRD-BQBZGAKWSA-N 0 0 128.171 1.143 10 30 ADEERN C#Cc1ccccc1NC(N)=O 59635287 343346381 /nfs/dbraw/zinc/34/63/81/343346381.db2.gz QYUNQHLTEYMNBQ-UHFFFAOYSA-N 0 0 160.176 1.159 10 30 ADEERN CC(C)(C)[C@H](O)C[C@H]1CO1 59698741 343346774 /nfs/dbraw/zinc/34/67/74/343346774.db2.gz YMRJJSGFFJAJHZ-NKWVEPMBSA-N 0 0 144.214 1.182 10 30 ADEERN CC(C)(C)[C@H](O)C[C@@H]1CO1 59698739 343346777 /nfs/dbraw/zinc/34/67/77/343346777.db2.gz YMRJJSGFFJAJHZ-RNFRBKRXSA-N 0 0 144.214 1.182 10 30 ADEERN CC(C)(C)[C@@H](O)C[C@@H]1CO1 59698740 343346786 /nfs/dbraw/zinc/34/67/86/343346786.db2.gz YMRJJSGFFJAJHZ-RQJHMYQMSA-N 0 0 144.214 1.182 10 30 ADEERN COC(C)(C)C[C@H]1CO1 59698766 343346958 /nfs/dbraw/zinc/34/69/58/343346958.db2.gz GZBLVNKHWYOLNJ-LURJTMIESA-N 0 0 130.187 1.200 10 30 ADEERN CC(C)(C)[C@@H](O)C[C@H]1CO1 59698742 343346959 /nfs/dbraw/zinc/34/69/59/343346959.db2.gz YMRJJSGFFJAJHZ-BQBZGAKWSA-N 0 0 144.214 1.182 10 30 ADEERN COc1cc(N)ccc1CC#N 59673121 343346964 /nfs/dbraw/zinc/34/69/64/343346964.db2.gz GIVKNOTYJHLBPE-UHFFFAOYSA-N 0 0 162.192 1.343 10 30 ADEERN COC(C)(C)C[C@@H]1CO1 59698765 343346979 /nfs/dbraw/zinc/34/69/79/343346979.db2.gz GZBLVNKHWYOLNJ-ZCFIWIBFSA-N 0 0 130.187 1.200 10 30 ADEERN CSCC[C@@H]1CO1 59711466 343347037 /nfs/dbraw/zinc/34/70/37/343347037.db2.gz AMKXVMGVCFMLBT-RXMQYKEDSA-N 0 0 118.201 1.138 10 30 ADEERN CCCCCCCNO 59726374 343347106 /nfs/dbraw/zinc/34/71/06/343347106.db2.gz OTGVQQOBOHJFJE-UHFFFAOYSA-N 0 0 131.219 1.936 10 30 ADEERN C#C[C@](C)(O)Cc1ccc(F)cc1 59715396 343347169 /nfs/dbraw/zinc/34/71/69/343347169.db2.gz XAMJOXQVMORELY-NSHDSACASA-N 0 0 178.206 1.752 10 30 ADEERN C#C[C@@](C)(O)Cc1ccc(F)cc1 59715398 343347271 /nfs/dbraw/zinc/34/72/71/343347271.db2.gz XAMJOXQVMORELY-LLVKDONJSA-N 0 0 178.206 1.752 10 30 ADEERN COc1cc(F)cc(C#N)c1O 59788449 343347697 /nfs/dbraw/zinc/34/76/97/343347697.db2.gz WMZBDENTULOZDU-UHFFFAOYSA-N 0 0 167.139 1.412 10 30 ADEERN C=C[C@H](O)c1ccc2c(c1)OCCO2 59813099 343347943 /nfs/dbraw/zinc/34/79/43/343347943.db2.gz NOTLOOFWBGQKBF-VIFPVBQESA-N 0 0 192.214 1.677 10 30 ADEERN C[C@H](C=O)ONc1ccccc1 59809263 343347855 /nfs/dbraw/zinc/34/78/55/343347855.db2.gz AZTYFHJHSGAOQI-MRVPVSSYSA-N 0 0 165.192 1.618 10 30 ADEERN C=C[C@@H](O)c1ccc2c(c1)OCCO2 59813100 343347900 /nfs/dbraw/zinc/34/79/00/343347900.db2.gz NOTLOOFWBGQKBF-SECBINFHSA-N 0 0 192.214 1.677 10 30 ADEERN N#CCOc1cccc2c1CCC2=O 59798444 343347967 /nfs/dbraw/zinc/34/79/67/343347967.db2.gz IWYPKTFLTKDQLQ-UHFFFAOYSA-N 0 0 187.198 1.718 10 30 ADEERN N#Cc1ccsc1NC=O 59842522 343347980 /nfs/dbraw/zinc/34/79/80/343347980.db2.gz YGHZTDCKVMBFIF-UHFFFAOYSA-N 0 0 152.178 1.188 10 30 ADEERN O=CCC[C@H]1CCCCO1 59866753 343348164 /nfs/dbraw/zinc/34/81/64/343348164.db2.gz URKSUFMYAYODSF-MRVPVSSYSA-N 0 0 142.198 1.535 10 30 ADEERN Cc1ccc2c(c1)C(=O)/C(=N/O)C2 59866245 343348179 /nfs/dbraw/zinc/34/81/79/343348179.db2.gz CUCMKUVMBBSHRV-PKNBQFBNSA-N 0 0 175.187 1.564 10 30 ADEERN Cc1ccc(/C=N\O)cc1F 59871058 343348270 /nfs/dbraw/zinc/34/82/70/343348270.db2.gz DKQTXIZXALLYPG-YHYXMXQVSA-N 0 0 153.156 1.942 10 30 ADEERN O=CCC[C@@H]1CCCCO1 59866751 343348387 /nfs/dbraw/zinc/34/83/87/343348387.db2.gz URKSUFMYAYODSF-QMMMGPOBSA-N 0 0 142.198 1.535 10 30 ADEERN C#CCC[C@H](C)C=O 59918198 343348469 /nfs/dbraw/zinc/34/84/69/343348469.db2.gz SETBWOIZNYKNLH-ZETCQYMHSA-N 0 0 110.156 1.235 10 30 ADEERN C#CCC[C@@H](C)C=O 59918199 343348570 /nfs/dbraw/zinc/34/85/70/343348570.db2.gz SETBWOIZNYKNLH-SSDOTTSWSA-N 0 0 110.156 1.235 10 30 ADEERN C[C@@H](CC#N)N1CCCOCC1 59950741 343349125 /nfs/dbraw/zinc/34/91/25/343349125.db2.gz IOJJWWJLDSUCSM-VIFPVBQESA-N 0 0 168.240 1.011 10 30 ADEERN C[C@H](CC#N)N1CCCOCC1 59950743 343349292 /nfs/dbraw/zinc/34/92/92/343349292.db2.gz IOJJWWJLDSUCSM-SECBINFHSA-N 0 0 168.240 1.011 10 30 ADEERN Cc1ccnc(C(=O)/C=C/N(C)C)c1 59968690 343349536 /nfs/dbraw/zinc/34/95/36/343349536.db2.gz NLAOVWYTIVQFOL-FNORWQNLSA-N 0 0 190.246 1.648 10 30 ADEERN CN(CC#N)c1ccc(C#N)cc1 60011208 343349712 /nfs/dbraw/zinc/34/97/12/343349712.db2.gz QAHSSEYICNPIJV-UHFFFAOYSA-N 0 0 171.203 1.518 10 30 ADEERN COc1c(Cl)ccnc1CC#N 60015277 343349741 /nfs/dbraw/zinc/34/97/41/343349741.db2.gz RRDRPVRKPDXOAZ-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN CC(=O)/C=C/[C@H]1CCCCO1 60010398 343349777 /nfs/dbraw/zinc/34/97/77/343349777.db2.gz VJVZOWPJHXSACF-VUHVRTRXSA-N 0 0 154.209 1.701 10 30 ADEERN CC(=O)/C=C/[C@@H]1CCCCO1 60010397 343349890 /nfs/dbraw/zinc/34/98/90/343349890.db2.gz VJVZOWPJHXSACF-CYNONHLPSA-N 0 0 154.209 1.701 10 30 ADEERN C=CCOc1ccc(CO)nc1 60051565 343350010 /nfs/dbraw/zinc/35/00/10/343350010.db2.gz HCWDIJODYANPCE-UHFFFAOYSA-N 0 0 165.192 1.139 10 30 ADEERN N#C[C@H]1CCN1Cc1ccccc1 60065012 343350413 /nfs/dbraw/zinc/35/04/13/343350413.db2.gz QFUVOXLRLMOOIT-LLVKDONJSA-N 0 0 172.231 1.784 10 30 ADEERN N#C[C@@H]1CCN1Cc1ccccc1 60065014 343350448 /nfs/dbraw/zinc/35/04/48/343350448.db2.gz QFUVOXLRLMOOIT-NSHDSACASA-N 0 0 172.231 1.784 10 30 ADEERN C#CCNc1ccc(N(C)C)cc1 60095380 343350567 /nfs/dbraw/zinc/35/05/67/343350567.db2.gz QMASUJLRDKVQCO-UHFFFAOYSA-N 0 0 174.247 1.798 10 30 ADEERN C=CC(=O)CCC#CC 60081091 343350632 /nfs/dbraw/zinc/35/06/32/343350632.db2.gz VAOQVXCAQQYYBS-UHFFFAOYSA-N 0 0 122.167 1.545 10 30 ADEERN C=C(OC(C)=O)C1CC1 60120553 343350950 /nfs/dbraw/zinc/35/09/50/343350950.db2.gz NCHZOORBSOXNKP-UHFFFAOYSA-N 0 0 126.155 1.473 10 30 ADEERN Cc1ncsc1CCS 60120741 343351008 /nfs/dbraw/zinc/35/10/08/343351008.db2.gz DHLKFLAPAAAFJT-UHFFFAOYSA-N 0 0 159.279 1.924 10 30 ADEERN COC[C@H](NCC#N)c1ccccc1 60113944 343351012 /nfs/dbraw/zinc/35/10/12/343351012.db2.gz GSEWOTBDPWOWME-NSHDSACASA-N 0 0 190.246 1.487 10 30 ADEERN COC[C@@H](NCC#N)c1ccccc1 60113947 343351237 /nfs/dbraw/zinc/35/12/37/343351237.db2.gz GSEWOTBDPWOWME-LLVKDONJSA-N 0 0 190.246 1.487 10 30 ADEERN [N-]=[N+]=Nc1cccnn1 60177217 343351425 /nfs/dbraw/zinc/35/14/25/343351425.db2.gz CJYQKSZVAWUJIW-UHFFFAOYSA-N 0 0 121.103 1.418 10 30 ADEERN O=C[C@H](O)c1ccc(F)c(Cl)c1 60191725 343351445 /nfs/dbraw/zinc/35/14/45/343351445.db2.gz PKRHOEYYCDVXFY-QMMMGPOBSA-N 0 0 188.585 1.711 10 30 ADEERN CC[C@H]1C[C@@H](S)CO1 60159405 343351520 /nfs/dbraw/zinc/35/15/20/343351520.db2.gz RUSRZEHNRBOJJG-NTSWFWBYSA-N 0 0 132.228 1.484 10 30 ADEERN CC[C@@H]1C[C@H](S)CO1 60159400 343351554 /nfs/dbraw/zinc/35/15/54/343351554.db2.gz RUSRZEHNRBOJJG-RITPCOANSA-N 0 0 132.228 1.484 10 30 ADEERN CC[C@H]1C[C@H](S)CO1 60159402 343351566 /nfs/dbraw/zinc/35/15/66/343351566.db2.gz RUSRZEHNRBOJJG-WDSKDSINSA-N 0 0 132.228 1.484 10 30 ADEERN C=CCCN(C)C(C)=O 60217196 343351998 /nfs/dbraw/zinc/35/19/98/343351998.db2.gz SBLOBEZQKRXGTD-UHFFFAOYSA-N 0 0 127.187 1.041 10 30 ADEERN Cc1cccc(C#N)c1C[NH3+] 60287296 343352849 /nfs/dbraw/zinc/35/28/49/343352849.db2.gz XSSCOHYCQZNWCO-UHFFFAOYSA-N 0 0 146.193 1.325 10 30 ADEERN C[C@@H](CC#N)N1CCn2ccnc2C1 60394333 343353645 /nfs/dbraw/zinc/35/36/45/343353645.db2.gz GJESGXMADPVIEL-VIFPVBQESA-N 0 0 190.250 1.001 10 30 ADEERN C[C@H](CC#N)N1CCn2ccnc2C1 60394334 343353657 /nfs/dbraw/zinc/35/36/57/343353657.db2.gz GJESGXMADPVIEL-SECBINFHSA-N 0 0 190.250 1.001 10 30 ADEERN Cc1nccn1-c1ccnc(C#N)c1 60393374 343353804 /nfs/dbraw/zinc/35/38/04/343353804.db2.gz TXEPVKIQNFIVNW-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN O=CCc1cccc2cnccc12 61124604 343354888 /nfs/dbraw/zinc/35/48/88/343354888.db2.gz YZMFWTNUDGGHFR-UHFFFAOYSA-N 0 0 171.199 1.976 10 30 ADEERN OCC#Cc1cccc2cnccc12 61123247 343355059 /nfs/dbraw/zinc/35/50/59/343355059.db2.gz HVUGNGGSOWAOGR-UHFFFAOYSA-N 0 0 183.210 1.579 10 30 ADEERN Cc1cc(N/C(N)=N/O)ccc1F 61123246 343355112 /nfs/dbraw/zinc/35/51/12/343355112.db2.gz FCCUKDPADFTRNM-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN O=CCSc1nnc2ccccn12 61407310 343356025 /nfs/dbraw/zinc/35/60/25/343356025.db2.gz HZODLXHPMGYLNR-UHFFFAOYSA-N 0 0 193.231 1.020 10 30 ADEERN C[C@H](NCC#N)c1ccsc1 61363367 343356047 /nfs/dbraw/zinc/35/60/47/343356047.db2.gz HZQJLXXBYBBKHQ-ZETCQYMHSA-N 0 0 166.249 1.922 10 30 ADEERN C[C@H](N/C(N)=N/O)c1ccsc1 61374426 343356254 /nfs/dbraw/zinc/35/62/54/343356254.db2.gz BHDYKHUGLNUGMB-YFKPBYRVSA-N 0 0 185.252 1.103 10 30 ADEERN C[C@@H](N/C(N)=N/O)c1ccsc1 61374435 343356280 /nfs/dbraw/zinc/35/62/80/343356280.db2.gz BHDYKHUGLNUGMB-RXMQYKEDSA-N 0 0 185.252 1.103 10 30 ADEERN CC(C)N[C@]1(C#N)CCCSC1 61590333 343357250 /nfs/dbraw/zinc/35/72/50/343357250.db2.gz SYRVFMFQZGPRGZ-VIFPVBQESA-N 0 0 184.308 1.774 10 30 ADEERN CNC(=O)[C@H](C#N)c1ccccc1 61613924 343357771 /nfs/dbraw/zinc/35/77/71/343357771.db2.gz IOGIIHNJQVAAGP-SECBINFHSA-N 0 0 174.203 1.040 10 30 ADEERN N#C[C@]1(N2CCCC2)CCCSC1 61590826 343357820 /nfs/dbraw/zinc/35/78/20/343357820.db2.gz BXONCZQKHNSRHR-SNVBAGLBSA-N 0 0 196.319 1.872 10 30 ADEERN CCNC(=O)[C@H](C#N)c1ccccc1 61613928 343357831 /nfs/dbraw/zinc/35/78/31/343357831.db2.gz HHPKSDOVIFLXHD-SNVBAGLBSA-N 0 0 188.230 1.430 10 30 ADEERN CC(C)N[C@@]1(C#N)CCCSC1 61590334 343357876 /nfs/dbraw/zinc/35/78/76/343357876.db2.gz SYRVFMFQZGPRGZ-SECBINFHSA-N 0 0 184.308 1.774 10 30 ADEERN CCNC(=O)[C@@H](C#N)c1ccccc1 61613927 343357908 /nfs/dbraw/zinc/35/79/08/343357908.db2.gz HHPKSDOVIFLXHD-JTQLQIEISA-N 0 0 188.230 1.430 10 30 ADEERN CNC(=O)[C@@H](C#N)c1ccccc1 61613923 343357926 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O=CCCn1cc(Cl)cn1 62542212 343374797 /nfs/dbraw/zinc/37/47/97/343374797.db2.gz OIUOAMMZLWFRNX-UHFFFAOYSA-N 0 0 158.588 1.126 10 30 ADEERN O=CCCOc1ccccc1F 62543702 343374823 /nfs/dbraw/zinc/37/48/23/343374823.db2.gz XBIRCQASWLUIER-UHFFFAOYSA-N 0 0 168.167 1.794 10 30 ADEERN O=CCCN1Cc2ccccc2C1=O 62542774 343374830 /nfs/dbraw/zinc/37/48/30/343374830.db2.gz WXBUWFPBGZECNU-UHFFFAOYSA-N 0 0 189.214 1.231 10 30 ADEERN N#Cc1cccc(OCCC=O)c1 62544972 343374906 /nfs/dbraw/zinc/37/49/06/343374906.db2.gz JGOWHHVWPOOSNI-UHFFFAOYSA-N 0 0 175.187 1.526 10 30 ADEERN CCC(C)(C)OCCC=O 62544004 343374931 /nfs/dbraw/zinc/37/49/31/343374931.db2.gz ZAIZQQWCHSGNLU-UHFFFAOYSA-N 0 0 144.214 1.781 10 30 ADEERN Fc1cccc(OC[C@@H]2CO2)c1F 62614601 343376985 /nfs/dbraw/zinc/37/69/85/343376985.db2.gz ZBEANJAZYRWZFG-LURJTMIESA-N 0 0 186.157 1.742 10 30 ADEERN C#Cc1cc(C)ccc1OC 62605355 343376993 /nfs/dbraw/zinc/37/69/93/343376993.db2.gz HFFKWHJVUBJWRM-UHFFFAOYSA-N 0 0 146.189 1.985 10 30 ADEERN O=CCCOc1cccc(F)c1F 62616100 343377012 /nfs/dbraw/zinc/37/70/12/343377012.db2.gz NBOYNLGQHLBHON-UHFFFAOYSA-N 0 0 186.157 1.933 10 30 ADEERN C#Cc1ccc(OC)c(C)c1 62605439 343377014 /nfs/dbraw/zinc/37/70/14/343377014.db2.gz AGTWWFRYYPHKBO-UHFFFAOYSA-N 0 0 146.189 1.985 10 30 ADEERN Fc1cccc(OC[C@H]2CO2)c1F 62614604 343377046 /nfs/dbraw/zinc/37/70/46/343377046.db2.gz ZBEANJAZYRWZFG-ZCFIWIBFSA-N 0 0 186.157 1.742 10 30 ADEERN NN=C(N)c1cccc(Cl)c1F 62606532 343377075 /nfs/dbraw/zinc/37/70/75/343377075.db2.gz PXJNRJFDPHMNIG-UHFFFAOYSA-N 0 0 187.605 1.058 10 30 ADEERN C#Cc1ccc2c(c1)OCCCO2 62605343 343377096 /nfs/dbraw/zinc/37/70/96/343377096.db2.gz SOPMKYAIYRNANZ-UHFFFAOYSA-N 0 0 174.199 1.829 10 30 ADEERN CC1(C)CC[C@H](C#N)N1 62715172 343377759 /nfs/dbraw/zinc/37/77/59/343377759.db2.gz YTZMFHLIFAMMJI-ZCFIWIBFSA-N 0 0 124.187 1.041 10 30 ADEERN CC1(C)CC[C@@H](C#N)N1 62715174 343377861 /nfs/dbraw/zinc/37/78/61/343377861.db2.gz YTZMFHLIFAMMJI-LURJTMIESA-N 0 0 124.187 1.041 10 30 ADEERN CC(C)[C@@H]1N[C@@H](C#N)C(C)(C)S1 62719423 343378214 /nfs/dbraw/zinc/37/82/14/343378214.db2.gz XRKZVUKVOZHPEQ-JGVFFNPUSA-N 0 0 184.308 1.976 10 30 ADEERN CC(C)[C@H]1N[C@@H](C#N)C(C)(C)S1 62719426 343378268 /nfs/dbraw/zinc/37/82/68/343378268.db2.gz XRKZVUKVOZHPEQ-YUMQZZPRSA-N 0 0 184.308 1.976 10 30 ADEERN CC(C)[C@@H]1N[C@H](C#N)C(C)(C)S1 62719415 343378286 /nfs/dbraw/zinc/37/82/86/343378286.db2.gz XRKZVUKVOZHPEQ-HTQZYQBOSA-N 0 0 184.308 1.976 10 30 ADEERN Cc1c(N)cccc1N(C)CCC#N 62723988 343378843 /nfs/dbraw/zinc/37/88/43/343378843.db2.gz ITXOVLHVTAEKMM-UHFFFAOYSA-N 0 0 189.262 1.927 10 30 ADEERN C[C@@H](O)c1ccc(F)cc1OCC#N 62749297 343378918 /nfs/dbraw/zinc/37/89/18/343378918.db2.gz AKZJZFGCNLQOML-SSDOTTSWSA-N 0 0 195.193 1.781 10 30 ADEERN C[C@H](O)c1ccc(F)cc1OCC#N 62749296 343378994 /nfs/dbraw/zinc/37/89/94/343378994.db2.gz AKZJZFGCNLQOML-ZETCQYMHSA-N 0 0 195.193 1.781 10 30 ADEERN C[C@@H](C#N)Cc1ccco1 62770125 343379327 /nfs/dbraw/zinc/37/93/27/343379327.db2.gz QMQHXTQCJSFMRU-SSDOTTSWSA-N 0 0 135.166 1.982 10 30 ADEERN C#CCOc1cc(F)ccc1[C@H](C)O 62749358 343379398 /nfs/dbraw/zinc/37/93/98/343379398.db2.gz SPZRJMAWGRTCSD-QMMMGPOBSA-N 0 0 194.205 1.891 10 30 ADEERN C#CCOc1cc(F)ccc1[C@@H](C)O 62749359 343379472 /nfs/dbraw/zinc/37/94/72/343379472.db2.gz SPZRJMAWGRTCSD-MRVPVSSYSA-N 0 0 194.205 1.891 10 30 ADEERN C[C@H](C#N)Cc1ccco1 62770124 343379475 /nfs/dbraw/zinc/37/94/75/343379475.db2.gz QMQHXTQCJSFMRU-ZETCQYMHSA-N 0 0 135.166 1.982 10 30 ADEERN C#CCOc1ccc2c(c1)OC[C@H]2O 62806214 343380378 /nfs/dbraw/zinc/38/03/78/343380378.db2.gz SVKRTTCUUBFJKD-SNVBAGLBSA-N 0 0 190.198 1.124 10 30 ADEERN N#CCOc1ccc2c(c1)OC[C@@H]2O 62806157 343380433 /nfs/dbraw/zinc/38/04/33/343380433.db2.gz QMDWEQIVBCCRDL-VIFPVBQESA-N 0 0 191.186 1.015 10 30 ADEERN C#CCOc1ccc2c(c1)OC[C@@H]2O 62806213 343380435 /nfs/dbraw/zinc/38/04/35/343380435.db2.gz SVKRTTCUUBFJKD-JTQLQIEISA-N 0 0 190.198 1.124 10 30 ADEERN CC(C)n1c(N)nnc1SCC#N 62798215 343380437 /nfs/dbraw/zinc/38/04/37/343380437.db2.gz UOYUTNNBTGSBMK-UHFFFAOYSA-N 0 0 197.267 1.057 10 30 ADEERN C#CCOc1cccc2c1CC[C@@H]2O 62800954 343380460 /nfs/dbraw/zinc/38/04/60/343380460.db2.gz XXZQAILSAPDKHZ-NSHDSACASA-N 0 0 188.226 1.678 10 30 ADEERN N#CCOc1ccc2c(c1)OC[C@H]2O 62806158 343380518 /nfs/dbraw/zinc/38/05/18/343380518.db2.gz QMDWEQIVBCCRDL-SECBINFHSA-N 0 0 191.186 1.015 10 30 ADEERN C#CCOc1cccc2c1CC[C@H]2O 62800955 343380542 /nfs/dbraw/zinc/38/05/42/343380542.db2.gz XXZQAILSAPDKHZ-LLVKDONJSA-N 0 0 188.226 1.678 10 30 ADEERN C=CCOc1ccc2c(c1)OC[C@@H]2O 62805795 343380563 /nfs/dbraw/zinc/38/05/63/343380563.db2.gz JNTMGKWKIIHBPM-JTQLQIEISA-N 0 0 192.214 1.677 10 30 ADEERN C=CCOc1ccc2c(c1)OC[C@H]2O 62805796 343380597 /nfs/dbraw/zinc/38/05/97/343380597.db2.gz JNTMGKWKIIHBPM-SNVBAGLBSA-N 0 0 192.214 1.677 10 30 ADEERN CCc1nc2ccccc2n1CC=O 62807757 343380642 /nfs/dbraw/zinc/38/06/42/343380642.db2.gz IFAWNJPTAUTUEV-UHFFFAOYSA-N 0 0 188.230 1.798 10 30 ADEERN C[C@H](C#N)CN1C[C@@H](C)CC1=O 62816732 343381813 /nfs/dbraw/zinc/38/18/13/343381813.db2.gz FXRGPSJMFZCUMO-JGVFFNPUSA-N 0 0 166.224 1.014 10 30 ADEERN C[C@@H]1CC(=O)N(CCCC#N)C1 62816695 343381818 /nfs/dbraw/zinc/38/18/18/343381818.db2.gz RDLPULDFYFKNQX-MRVPVSSYSA-N 0 0 166.224 1.159 10 30 ADEERN C[C@H]1CC(=O)N(CCCC#N)C1 62816696 343381928 /nfs/dbraw/zinc/38/19/28/343381928.db2.gz RDLPULDFYFKNQX-QMMMGPOBSA-N 0 0 166.224 1.159 10 30 ADEERN C[C@H]1CC(=O)N(C[C@@H](C)C#N)C1 62816730 343381941 /nfs/dbraw/zinc/38/19/41/343381941.db2.gz FXRGPSJMFZCUMO-YUMQZZPRSA-N 0 0 166.224 1.014 10 30 ADEERN C[C@H](C#N)CN1C[C@H](C)CC1=O 62816731 343382070 /nfs/dbraw/zinc/38/20/70/343382070.db2.gz FXRGPSJMFZCUMO-HTQZYQBOSA-N 0 0 166.224 1.014 10 30 ADEERN C[C@@H](C#N)CN1C[C@H](C)CC1=O 62816729 343382138 /nfs/dbraw/zinc/38/21/38/343382138.db2.gz FXRGPSJMFZCUMO-SFYZADRCSA-N 0 0 166.224 1.014 10 30 ADEERN O=CCSC1CCCC1 62830049 343382484 /nfs/dbraw/zinc/38/24/84/343382484.db2.gz WLYDQFTXWWKYMP-UHFFFAOYSA-N 0 0 144.239 1.861 10 30 ADEERN CC#CC[NH+]1CCC(C)(C(=O)[O-])CC1 62843998 343383066 /nfs/dbraw/zinc/38/30/66/343383066.db2.gz GEUSZUFCHBNSFC-UHFFFAOYSA-N 0 0 195.262 1.196 10 30 ADEERN N#C[C@@H](N)CSC1CCCC1 62830771 343383132 /nfs/dbraw/zinc/38/31/32/343383132.db2.gz RVMYLIDMPWAWKL-SSDOTTSWSA-N 0 0 170.281 1.513 10 30 ADEERN N#C[C@H](N)CSC1CCCC1 62830772 343383308 /nfs/dbraw/zinc/38/33/08/343383308.db2.gz RVMYLIDMPWAWKL-ZETCQYMHSA-N 0 0 170.281 1.513 10 30 ADEERN C#CCC[NH+]1CCC(C)(C(=O)[O-])CC1 62844296 343383554 /nfs/dbraw/zinc/38/35/54/343383554.db2.gz CZWNXUXRXJPVBF-UHFFFAOYSA-N 0 0 195.262 1.196 10 30 ADEERN C=C[C@H](C)[NH+]1CCC(C)(C(=O)[O-])CC1 62844021 343383601 /nfs/dbraw/zinc/38/36/01/343383601.db2.gz HYDIARFHOABDFG-VIFPVBQESA-N 0 0 197.278 1.748 10 30 ADEERN C=C[C@@H](C)[NH+]1CCC(C)(C(=O)[O-])CC1 62844022 343383620 /nfs/dbraw/zinc/38/36/20/343383620.db2.gz HYDIARFHOABDFG-SECBINFHSA-N 0 0 197.278 1.748 10 30 ADEERN C#CC[N@H+]1CCC[C@@](CC)(C(=O)[O-])C1 62877490 343384025 /nfs/dbraw/zinc/38/40/25/343384025.db2.gz ICFZURHGTBFRHK-LLVKDONJSA-N 0 0 195.262 1.196 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 62875677 343384127 /nfs/dbraw/zinc/38/41/27/343384127.db2.gz SDPAXMSGDGCLIA-MWLCHTKSSA-N 0 0 197.278 1.748 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 62875676 343384166 /nfs/dbraw/zinc/38/41/66/343384166.db2.gz SDPAXMSGDGCLIA-GXSJLCMTSA-N 0 0 197.278 1.748 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CC[C@@](C)(C(=O)[O-])C1 62935062 343385049 /nfs/dbraw/zinc/38/50/49/343385049.db2.gz MAYDRCQHUKBQPM-PSASIEDQSA-N 0 0 183.251 1.358 10 30 ADEERN C=C[C@H](C)[N@@H+]1CC[C@@](C)(C(=O)[O-])C1 62935061 343385102 /nfs/dbraw/zinc/38/51/02/343385102.db2.gz MAYDRCQHUKBQPM-WCBMZHEXSA-N 0 0 183.251 1.358 10 30 ADEERN Cc1ccc(CC=O)cn1 62950551 343387777 /nfs/dbraw/zinc/38/77/77/343387777.db2.gz JPBCUOLFACKYIS-UHFFFAOYSA-N 0 0 135.166 1.131 10 30 ADEERN CCC1(C)CCN(C[C@@H](N)C#N)CC1 62955935 343388103 /nfs/dbraw/zinc/38/81/03/343388103.db2.gz PHQKGRASNVRQFG-JTQLQIEISA-N 0 0 195.310 1.349 10 30 ADEERN CCC1(C)CCN(C[C@H](N)C#N)CC1 62955934 343388380 /nfs/dbraw/zinc/38/83/80/343388380.db2.gz PHQKGRASNVRQFG-SNVBAGLBSA-N 0 0 195.310 1.349 10 30 ADEERN Cc1cc(OCC#N)c(C)cc1N 62997655 343396293 /nfs/dbraw/zinc/39/62/93/343396293.db2.gz BAOKLNCQQVDNFC-UHFFFAOYSA-N 0 0 176.219 1.788 10 30 ADEERN C#CCOc1cc(C)c(N)cc1C 62997855 343396396 /nfs/dbraw/zinc/39/63/96/343396396.db2.gz HXARIMSHBPGZJZ-UHFFFAOYSA-N 0 0 175.231 1.898 10 30 ADEERN O=C(NO)c1cc(F)c(F)c(F)c1 63007147 343396914 /nfs/dbraw/zinc/39/69/14/343396914.db2.gz PAVBKGUTIOQSOG-UHFFFAOYSA-N 0 0 191.108 1.223 10 30 ADEERN CC(C)c1cc(CC#N)ncn1 63046488 343397635 /nfs/dbraw/zinc/39/76/35/343397635.db2.gz GJLYJYZXGGSNJM-UHFFFAOYSA-N 0 0 161.208 1.666 10 30 ADEERN N#CCc1ncnc2c1CCC2 63046480 343397728 /nfs/dbraw/zinc/39/77/28/343397728.db2.gz NAKDQIGQNSUCRQ-UHFFFAOYSA-N 0 0 159.192 1.031 10 30 ADEERN Cc1cc(CC#N)n2ncnc2c1 63046475 343397762 /nfs/dbraw/zinc/39/77/62/343397762.db2.gz MOBSXFBXOBRXMZ-UHFFFAOYSA-N 0 0 172.191 1.104 10 30 ADEERN N#CCc1ncnc2sccc12 63046429 343397820 /nfs/dbraw/zinc/39/78/20/343397820.db2.gz LPUOXWUABNJPHF-UHFFFAOYSA-N 0 0 175.216 1.757 10 30 ADEERN N#CCc1nncc2ccccc12 63046437 343397847 /nfs/dbraw/zinc/39/78/47/343397847.db2.gz HQCVAFJRLZAYLP-UHFFFAOYSA-N 0 0 169.187 1.696 10 30 ADEERN N#C[C@@H](CO)Cc1cccc(F)c1F 63064148 343399082 /nfs/dbraw/zinc/39/90/82/343399082.db2.gz SJZGMCPPONECFB-ZETCQYMHSA-N 0 0 197.184 1.639 10 30 ADEERN Cc1csc([C@@H](C#N)CO)n1 63064408 343399049 /nfs/dbraw/zinc/39/90/49/343399049.db2.gz SKFVYUGNSDZKEK-LURJTMIESA-N 0 0 168.221 1.051 10 30 ADEERN N#C[C@H](CO)Cc1cccc(F)c1F 63064147 343399080 /nfs/dbraw/zinc/39/90/80/343399080.db2.gz SJZGMCPPONECFB-SSDOTTSWSA-N 0 0 197.184 1.639 10 30 ADEERN CC(C)c1cc([C@H](C#N)CO)ncn1 63064351 343399087 /nfs/dbraw/zinc/39/90/87/343399087.db2.gz XWIWSNPVPXMTPP-MRVPVSSYSA-N 0 0 191.234 1.199 10 30 ADEERN CCCCC[C@H](C#N)CO 63064069 343399111 /nfs/dbraw/zinc/39/91/11/343399111.db2.gz AWBVSVQDUXAPQT-MRVPVSSYSA-N 0 0 141.214 1.699 10 30 ADEERN CC(C)c1cc([C@@H](C#N)CO)ncn1 63064352 343399117 /nfs/dbraw/zinc/39/91/17/343399117.db2.gz XWIWSNPVPXMTPP-QMMMGPOBSA-N 0 0 191.234 1.199 10 30 ADEERN CCOc1ccc(C#CCO)cc1C 63062855 343399124 /nfs/dbraw/zinc/39/91/24/343399124.db2.gz IXMQANZXPABJQO-UHFFFAOYSA-N 0 0 190.242 1.738 10 30 ADEERN CCc1csc([C@@H](C#N)CO)n1 63064368 343399135 /nfs/dbraw/zinc/39/91/35/343399135.db2.gz DVVDKYIHSSNILH-LURJTMIESA-N 0 0 182.248 1.305 10 30 ADEERN Cc1ccc(C[C@@H](C#N)CO)cc1C 63064222 343399160 /nfs/dbraw/zinc/39/91/60/343399160.db2.gz KOTCIQWDKJZXBQ-LBPRGKRZSA-N 0 0 189.258 1.978 10 30 ADEERN Cc1cccc(C[C@H](C#N)CO)c1 63064123 343399169 /nfs/dbraw/zinc/39/91/69/343399169.db2.gz PAUNDJFUCMIQDC-LLVKDONJSA-N 0 0 175.231 1.670 10 30 ADEERN C=CCC(=O)Nc1ccc(N)cc1 63063459 343399172 /nfs/dbraw/zinc/39/91/72/343399172.db2.gz QHGIEYXDNMWQFX-UHFFFAOYSA-N 0 0 176.219 1.783 10 30 ADEERN CCCCC[C@@H](C#N)CO 63064070 343399192 /nfs/dbraw/zinc/39/91/92/343399192.db2.gz AWBVSVQDUXAPQT-QMMMGPOBSA-N 0 0 141.214 1.699 10 30 ADEERN Cc1ccc(C[C@H](C#N)CO)cc1C 63064221 343399223 /nfs/dbraw/zinc/39/92/23/343399223.db2.gz KOTCIQWDKJZXBQ-GFCCVEGCSA-N 0 0 189.258 1.978 10 30 ADEERN Cc1ccc(C)c(C[C@@H](C#N)CO)c1 63064182 343399247 /nfs/dbraw/zinc/39/92/47/343399247.db2.gz VVJTYPKLTWSOJN-NSHDSACASA-N 0 0 189.258 1.978 10 30 ADEERN Cc1cc(C)cc(C[C@H](C#N)CO)c1 63064175 343399264 /nfs/dbraw/zinc/39/92/64/343399264.db2.gz OARFEENHSOSQLC-GFCCVEGCSA-N 0 0 189.258 1.978 10 30 ADEERN Cc1csc([C@H](C#N)CO)n1 63064407 343399268 /nfs/dbraw/zinc/39/92/68/343399268.db2.gz SKFVYUGNSDZKEK-ZCFIWIBFSA-N 0 0 168.221 1.051 10 30 ADEERN Cc1ccc(C)c(C[C@H](C#N)CO)c1 63064181 343399277 /nfs/dbraw/zinc/39/92/77/343399277.db2.gz VVJTYPKLTWSOJN-LLVKDONJSA-N 0 0 189.258 1.978 10 30 ADEERN C[C@H](C#N)N1CCCC1(C)C 63067160 343399790 /nfs/dbraw/zinc/39/97/90/343399790.db2.gz BCJJQHMTSNWUQP-MRVPVSSYSA-N 0 0 152.241 1.773 10 30 ADEERN C[C@@H](C#N)N1CCCC1(C)C 63067159 343399985 /nfs/dbraw/zinc/39/99/85/343399985.db2.gz BCJJQHMTSNWUQP-QMMMGPOBSA-N 0 0 152.241 1.773 10 30 ADEERN CC(C)(C#N)C(=O)N1CCCC1(C)C 63072172 343400178 /nfs/dbraw/zinc/40/01/78/343400178.db2.gz XQIAKDQFFXECPE-UHFFFAOYSA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@H](C#N)C(=O)N1CCCC1(C)C 63072178 343400204 /nfs/dbraw/zinc/40/02/04/343400204.db2.gz NQJFIPAVKFGFOF-SECBINFHSA-N 0 0 194.278 1.937 10 30 ADEERN CC[C@@H](C#N)C(=O)N1CCCC1(C)C 63072177 343400588 /nfs/dbraw/zinc/40/05/88/343400588.db2.gz NQJFIPAVKFGFOF-VIFPVBQESA-N 0 0 194.278 1.937 10 30 ADEERN C#CC[C@@](C)(O)C(C)C 63076746 343400911 /nfs/dbraw/zinc/40/09/11/343400911.db2.gz RPHSEWGLCGRKKN-MRVPVSSYSA-N 0 0 126.199 1.417 10 30 ADEERN C#CC[C@]1(O)CCc2ccccc2C1 63076748 343400926 /nfs/dbraw/zinc/40/09/26/343400926.db2.gz AINORVJUNMIPIU-ZDUSSCGKSA-N 0 0 186.254 1.930 10 30 ADEERN C#CC[C@](C)(O)C(C)C 63076747 343400941 /nfs/dbraw/zinc/40/09/41/343400941.db2.gz RPHSEWGLCGRKKN-QMMMGPOBSA-N 0 0 126.199 1.417 10 30 ADEERN C#CC[C@@](C)(O)c1ccccc1OC 63076742 343401000 /nfs/dbraw/zinc/40/10/00/343401000.db2.gz RXXBKJNXPHGEDT-GFCCVEGCSA-N 0 0 190.242 1.926 10 30 ADEERN C#CC[C@](C)(O)c1ccccc1OC 63076743 343401034 /nfs/dbraw/zinc/40/10/34/343401034.db2.gz RXXBKJNXPHGEDT-LBPRGKRZSA-N 0 0 190.242 1.926 10 30 ADEERN C#CC[C@](C)(O)[C@@H](C)CC 63076763 343401036 /nfs/dbraw/zinc/40/10/36/343401036.db2.gz ZBMGGRWIOJZRJV-IUCAKERBSA-N 0 0 140.226 1.807 10 30 ADEERN C#CC[C@@](C)(O)[C@@H](C)CC 63076761 343401051 /nfs/dbraw/zinc/40/10/51/343401051.db2.gz ZBMGGRWIOJZRJV-DTWKUNHWSA-N 0 0 140.226 1.807 10 30 ADEERN C#CCC1(O)Cc2ccccc2C1 63076713 343401058 /nfs/dbraw/zinc/40/10/58/343401058.db2.gz MMPMZCYOKSMDNS-UHFFFAOYSA-N 0 0 172.227 1.540 10 30 ADEERN C#CC[C@](O)(CC)C(C)C 63076764 343401070 /nfs/dbraw/zinc/40/10/70/343401070.db2.gz VFDHVVTXTJLUIE-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN C#CC[C@@](O)(CC)C(C)C 63076765 343401093 /nfs/dbraw/zinc/40/10/93/343401093.db2.gz VFDHVVTXTJLUIE-VIFPVBQESA-N 0 0 140.226 1.807 10 30 ADEERN C#CC[C@@](C)(O)[C@H](C)CC 63076760 343401126 /nfs/dbraw/zinc/40/11/26/343401126.db2.gz ZBMGGRWIOJZRJV-RKDXNWHRSA-N 0 0 140.226 1.807 10 30 ADEERN C#CC[C@](C)(O)[C@H](C)CC 63076762 343401185 /nfs/dbraw/zinc/40/11/85/343401185.db2.gz ZBMGGRWIOJZRJV-BDAKNGLRSA-N 0 0 140.226 1.807 10 30 ADEERN C[C@H](CC#N)N(C)[C@@H]1CCC[C@@H]1C#N 63086365 343401355 /nfs/dbraw/zinc/40/13/55/343401355.db2.gz HOPMICJEXURWRI-GMTAPVOTSA-N 0 0 191.278 1.913 10 30 ADEERN C[C@@H](CC#N)N(C)c1ncccc1N 63086773 343401449 /nfs/dbraw/zinc/40/14/49/343401449.db2.gz AEQXEZDPFVLUAG-QMMMGPOBSA-N 0 0 190.250 1.402 10 30 ADEERN C[C@@H](C#N)N(C)[C@@H](C)CC#N 63086276 343401505 /nfs/dbraw/zinc/40/15/05/343401505.db2.gz AFBHFOFWERFSDA-YUMQZZPRSA-N 0 0 151.213 1.132 10 30 ADEERN C[C@@H](C#N)N(C)[C@H](C)CC#N 63086277 343401521 /nfs/dbraw/zinc/40/15/21/343401521.db2.gz AFBHFOFWERFSDA-SFYZADRCSA-N 0 0 151.213 1.132 10 30 ADEERN C[C@@H](CC#N)N(C)[C@@H]1CCCC1=O 63087457 343401525 /nfs/dbraw/zinc/40/15/25/343401525.db2.gz HKAWRZQAFHXBFE-DTWKUNHWSA-N 0 0 180.251 1.342 10 30 ADEERN C[C@@H](CC#N)N(C)c1ccc(N)cn1 63086717 343401535 /nfs/dbraw/zinc/40/15/35/343401535.db2.gz WLVMDNCNIHMIPQ-QMMMGPOBSA-N 0 0 190.250 1.402 10 30 ADEERN C[C@H](CC#N)N(C)CCCC#N 63086287 343401558 /nfs/dbraw/zinc/40/15/58/343401558.db2.gz DMONLYWACIOQHR-SECBINFHSA-N 0 0 165.240 1.524 10 30 ADEERN C[C@@H](CC#N)N(C)CCCC#N 63086286 343401563 /nfs/dbraw/zinc/40/15/63/343401563.db2.gz DMONLYWACIOQHR-VIFPVBQESA-N 0 0 165.240 1.524 10 30 ADEERN C[C@H](CC#N)N(C)[C@@H]1CCCCC1=O 63087446 343401588 /nfs/dbraw/zinc/40/15/88/343401588.db2.gz FYJNUZTXJMXGMH-NXEZZACHSA-N 0 0 194.278 1.732 10 30 ADEERN C[C@H](CC#N)N(C)c1ccc(N)cn1 63086718 343401600 /nfs/dbraw/zinc/40/16/00/343401600.db2.gz WLVMDNCNIHMIPQ-MRVPVSSYSA-N 0 0 190.250 1.402 10 30 ADEERN C[C@H](CC#N)N(C)[C@@H]1CCCC1=O 63087458 343401625 /nfs/dbraw/zinc/40/16/25/343401625.db2.gz HKAWRZQAFHXBFE-RKDXNWHRSA-N 0 0 180.251 1.342 10 30 ADEERN C[C@@H](CC#N)N(C)[C@@H]1CCCCC1=O 63087445 343401629 /nfs/dbraw/zinc/40/16/29/343401629.db2.gz FYJNUZTXJMXGMH-VHSXEESVSA-N 0 0 194.278 1.732 10 30 ADEERN C[C@H](CC#N)N(C)c1ncccc1N 63086774 343401639 /nfs/dbraw/zinc/40/16/39/343401639.db2.gz AEQXEZDPFVLUAG-MRVPVSSYSA-N 0 0 190.250 1.402 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)N(C)[C@@H](C)CC#N 63093710 343401787 /nfs/dbraw/zinc/40/17/87/343401787.db2.gz GNQIKXHRDNJBHK-CIUDSAMLSA-N 0 0 180.251 1.403 10 30 ADEERN C[C@H](CC#N)N(C)c1nccn1C 63096015 343402295 /nfs/dbraw/zinc/40/22/95/343402295.db2.gz UPLQQUMNNKCZDT-MRVPVSSYSA-N 0 0 178.239 1.158 10 30 ADEERN C[C@H](CC#N)N(C)c1ccncc1 63096205 343402414 /nfs/dbraw/zinc/40/24/14/343402414.db2.gz IADNEBURUALGNJ-SECBINFHSA-N 0 0 175.235 1.820 10 30 ADEERN C[C@@H](CC#N)N(C)c1ccncc1 63096203 343402483 /nfs/dbraw/zinc/40/24/83/343402483.db2.gz IADNEBURUALGNJ-VIFPVBQESA-N 0 0 175.235 1.820 10 30 ADEERN C[C@@H](CC#N)N(C)c1cccc(F)n1 63097737 343402533 /nfs/dbraw/zinc/40/25/33/343402533.db2.gz DTOWUFUNKLKFTH-QMMMGPOBSA-N 0 0 193.225 1.959 10 30 ADEERN C[C@H](CC#N)N(C)c1cccc(F)n1 63097739 343402535 /nfs/dbraw/zinc/40/25/35/343402535.db2.gz DTOWUFUNKLKFTH-MRVPVSSYSA-N 0 0 193.225 1.959 10 30 ADEERN C[C@@H](CC#N)N(C)c1nccn1C 63096013 343402561 /nfs/dbraw/zinc/40/25/61/343402561.db2.gz UPLQQUMNNKCZDT-QMMMGPOBSA-N 0 0 178.239 1.158 10 30 ADEERN CC1CCC(CNCC#N)CC1 63145483 343402941 /nfs/dbraw/zinc/40/29/41/343402941.db2.gz BGSFXIDKZSNXOB-UHFFFAOYSA-N 0 0 166.268 1.926 10 30 ADEERN C[C@H](C#N)NCc1ccsc1 63152677 343403158 /nfs/dbraw/zinc/40/31/58/343403158.db2.gz JKPOUCBLDWOJKH-SSDOTTSWSA-N 0 0 166.249 1.750 10 30 ADEERN C#CC(=O)Nc1ccc2c(c1)CCN2 63188023 343405357 /nfs/dbraw/zinc/40/53/57/343405357.db2.gz CSCLWYUBWJHRSC-UHFFFAOYSA-N 0 0 186.214 1.226 10 30 ADEERN C=CCC(=O)Nc1cc(F)ccc1N 63201712 343405936 /nfs/dbraw/zinc/40/59/36/343405936.db2.gz GGABPSMPFSCHFW-UHFFFAOYSA-N 0 0 194.209 1.923 10 30 ADEERN CN(CC#N)CCc1cccnc1 63222589 343406631 /nfs/dbraw/zinc/40/66/31/343406631.db2.gz DZWHGUWYRSYGRD-UHFFFAOYSA-N 0 0 175.235 1.079 10 30 ADEERN Cc1cnc(C#N)c(Cl)c1 64033555 343407268 /nfs/dbraw/zinc/40/72/68/343407268.db2.gz BKRBHLCQRPPABF-UHFFFAOYSA-N 0 0 152.584 1.915 10 30 ADEERN N#Cc1ccc(-c2cnc(=O)[nH]c2)cc1 65344512 343408426 /nfs/dbraw/zinc/40/84/26/343408426.db2.gz QGLQGAHIBSQCFN-UHFFFAOYSA-N 0 0 197.197 1.309 10 30 ADEERN CC1(OCCCC=O)C=CC(=O)C=C1 67172118 343410258 /nfs/dbraw/zinc/41/02/58/343410258.db2.gz PJKFYJWALJHIFG-UHFFFAOYSA-N 0 0 194.230 1.436 10 30 ADEERN C[C@]12CC[C@](C)(C[C@H]1C#N)O2 68575883 343411282 /nfs/dbraw/zinc/41/12/82/343411282.db2.gz HOBHWASTCNRNFE-YIZRAAEISA-N 0 0 151.209 1.858 10 30 ADEERN C#CCC[C@@H](O)C1CCCC1 68890532 343412722 /nfs/dbraw/zinc/41/27/22/343412722.db2.gz BEXDZINGECSHBG-SNVBAGLBSA-N 0 0 152.237 1.951 10 30 ADEERN C#CCC[C@H](O)C1CCCC1 68890531 343412748 /nfs/dbraw/zinc/41/27/48/343412748.db2.gz BEXDZINGECSHBG-JTQLQIEISA-N 0 0 152.237 1.951 10 30 ADEERN Cc1nccn1Cc1ccnc(C#N)c1 68760740 343412768 /nfs/dbraw/zinc/41/27/68/343412768.db2.gz IDCPRBCQHKRYEO-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN C=CCOCC(=O)C1CC1 68902998 343414718 /nfs/dbraw/zinc/41/47/18/343414718.db2.gz LTKGXEUCGQPZLJ-UHFFFAOYSA-N 0 0 140.182 1.168 10 30 ADEERN Cc1cn(CC#N)c(C)c1C 68944362 343416051 /nfs/dbraw/zinc/41/60/51/343416051.db2.gz FJYBXICNICOGQG-UHFFFAOYSA-N 0 0 148.209 1.937 10 30 ADEERN O=CCc1cncc2ccccc12 68949283 343416515 /nfs/dbraw/zinc/41/65/15/343416515.db2.gz CWDKQOWCVVODPH-UHFFFAOYSA-N 0 0 171.199 1.976 10 30 ADEERN CCN(CC#N)C1CCOCC1 68955323 343417098 /nfs/dbraw/zinc/41/70/98/343417098.db2.gz DJZOBPKDNFMRLE-UHFFFAOYSA-N 0 0 168.240 1.011 10 30 ADEERN N#CCOCc1ccccc1F 68954359 343417295 /nfs/dbraw/zinc/41/72/95/343417295.db2.gz VFSAKXNJMBOBLH-UHFFFAOYSA-N 0 0 165.167 1.866 10 30 ADEERN OCCC#Cc1ccoc1 68978128 343417994 /nfs/dbraw/zinc/41/79/94/343417994.db2.gz OFFRPKSTAOCMCH-UHFFFAOYSA-N 0 0 136.150 1.014 10 30 ADEERN O=CCc1occc1Br 68983206 343419201 /nfs/dbraw/zinc/41/92/01/343419201.db2.gz VSISZSWYGDTOJX-UHFFFAOYSA-N 0 0 189.008 1.784 10 30 ADEERN C#CCNc1cccnc1 68989639 343419667 /nfs/dbraw/zinc/41/96/67/343419667.db2.gz TVGSZTLMTJWQGA-UHFFFAOYSA-N 0 0 132.166 1.127 10 30 ADEERN C#CCNc1ccccc1[C@@H](C)O 68991095 343419966 /nfs/dbraw/zinc/41/99/66/343419966.db2.gz YHWONNAJYYMNOU-SECBINFHSA-N 0 0 175.231 1.785 10 30 ADEERN C#CCNc1cnn(C(C)C)c1 68991125 343419975 /nfs/dbraw/zinc/41/99/75/343419975.db2.gz DYGYRVCCHPOKDP-UHFFFAOYSA-N 0 0 163.224 1.509 10 30 ADEERN C#CCNc1cnccc1C 68991141 343420152 /nfs/dbraw/zinc/42/01/52/343420152.db2.gz NXGVTEUARBUMHK-UHFFFAOYSA-N 0 0 146.193 1.435 10 30 ADEERN C#CCNc1ccc(CCO)cc1 68991077 343420157 /nfs/dbraw/zinc/42/01/57/343420157.db2.gz PXZDOQMHOMZEKV-UHFFFAOYSA-N 0 0 175.231 1.267 10 30 ADEERN C#CCNc1ccccc1[C@H](C)O 68991091 343420166 /nfs/dbraw/zinc/42/01/66/343420166.db2.gz YHWONNAJYYMNOU-VIFPVBQESA-N 0 0 175.231 1.785 10 30 ADEERN C#CCNc1cccc2n[nH]cc12 68990989 343420269 /nfs/dbraw/zinc/42/02/69/343420269.db2.gz BXTOENCOHDMLJY-UHFFFAOYSA-N 0 0 171.203 1.608 10 30 ADEERN CCCn1nccc1C#CCCO 69022245 343421899 /nfs/dbraw/zinc/42/18/99/343421899.db2.gz CLTCBYFAWZQCPV-UHFFFAOYSA-N 0 0 178.235 1.027 10 30 ADEERN C#Cc1ccnn1CCC 69024359 343422397 /nfs/dbraw/zinc/42/23/97/343422397.db2.gz KZWOECCLKDLTOP-UHFFFAOYSA-N 0 0 134.182 1.274 10 30 ADEERN CCCn1ccnc1C#CCCO 69030414 343423237 /nfs/dbraw/zinc/42/32/37/343423237.db2.gz JKJQEEKTATVCLD-UHFFFAOYSA-N 0 0 178.235 1.027 10 30 ADEERN COc1c(C)cnc(CC=O)c1C 69049530 343424356 /nfs/dbraw/zinc/42/43/56/343424356.db2.gz YCRKXWJVRSQVCD-UHFFFAOYSA-N 0 0 179.219 1.448 10 30 ADEERN N#C[C@H](N)c1ccc2ncccc2c1 69050893 343425090 /nfs/dbraw/zinc/42/50/90/343425090.db2.gz UTWWFESIXXNUHI-JTQLQIEISA-N 0 0 183.214 1.758 10 30 ADEERN N#C[C@](N)(CN1CCCCC1)C1CC1 69076659 343425106 /nfs/dbraw/zinc/42/51/06/343425106.db2.gz FJWZDETUADHNIG-NSHDSACASA-N 0 0 193.294 1.103 10 30 ADEERN N#C[C@@](N)(CN1CCCCC1)C1CC1 69076662 343425271 /nfs/dbraw/zinc/42/52/71/343425271.db2.gz FJWZDETUADHNIG-LLVKDONJSA-N 0 0 193.294 1.103 10 30 ADEERN N#C[C@@H](N)c1ccc2ncccc2c1 69050892 343425326 /nfs/dbraw/zinc/42/53/26/343425326.db2.gz UTWWFESIXXNUHI-SNVBAGLBSA-N 0 0 183.214 1.758 10 30 ADEERN C#CCNc1ccc2n[nH]cc2c1 69383161 343425329 /nfs/dbraw/zinc/42/53/29/343425329.db2.gz XEADFRWGKNNSQD-UHFFFAOYSA-N 0 0 171.203 1.608 10 30 ADEERN CCC[C@H](C#N)NC(=O)CSC 69606159 343425793 /nfs/dbraw/zinc/42/57/93/343425793.db2.gz GDKKCWDUEPNVJC-SSDOTTSWSA-N 0 0 186.280 1.158 10 30 ADEERN CC[C@@H](C#N)NC(=O)CCSC 69606167 343425875 /nfs/dbraw/zinc/42/58/75/343425875.db2.gz POHDITJGTYXSQX-ZETCQYMHSA-N 0 0 186.280 1.158 10 30 ADEERN CCC[C@@H](C#N)NC(=O)CSC 69606157 343425917 /nfs/dbraw/zinc/42/59/17/343425917.db2.gz GDKKCWDUEPNVJC-ZETCQYMHSA-N 0 0 186.280 1.158 10 30 ADEERN CSCCC(=O)N[C@H](C)CC#N 69606132 343425992 /nfs/dbraw/zinc/42/59/92/343425992.db2.gz LEXDYGJLMHGUKO-SSDOTTSWSA-N 0 0 186.280 1.158 10 30 ADEERN CC[C@H](C#N)NC(=O)CCSC 69606168 343426312 /nfs/dbraw/zinc/42/63/12/343426312.db2.gz POHDITJGTYXSQX-SSDOTTSWSA-N 0 0 186.280 1.158 10 30 ADEERN CSCC(=O)N(C)[C@@H](C)CC#N 69606314 343426369 /nfs/dbraw/zinc/42/63/69/343426369.db2.gz OTVIOQVOMNADKK-ZETCQYMHSA-N 0 0 186.280 1.110 10 30 ADEERN CSCC(=O)N(C)[C@H](C)CC#N 69606315 343426418 /nfs/dbraw/zinc/42/64/18/343426418.db2.gz OTVIOQVOMNADKK-SSDOTTSWSA-N 0 0 186.280 1.110 10 30 ADEERN CCN(C[C@@H](C)C#N)[C@@H]1CCOC1 69622542 343426798 /nfs/dbraw/zinc/42/67/98/343426798.db2.gz GEIXHZPVOPSKFR-VHSXEESVSA-N 0 0 182.267 1.257 10 30 ADEERN CC(C)N(CCC#N)[C@@H]1CCOC1 69622554 343426851 /nfs/dbraw/zinc/42/68/51/343426851.db2.gz FSFYSUOALILTEF-SNVBAGLBSA-N 0 0 182.267 1.399 10 30 ADEERN CCN(C[C@H](C)C#N)[C@@H]1CCOC1 69622545 343426867 /nfs/dbraw/zinc/42/68/67/343426867.db2.gz GEIXHZPVOPSKFR-NXEZZACHSA-N 0 0 182.267 1.257 10 30 ADEERN N#Cc1cccc(O[C@H]2CCOC2)c1 69622622 343426978 /nfs/dbraw/zinc/42/69/78/343426978.db2.gz MPBKHQVDXUDRNY-NSHDSACASA-N 0 0 189.214 1.726 10 30 ADEERN N#Cc1cccc(O[C@@H]2CCOC2)c1 69622618 343427055 /nfs/dbraw/zinc/42/70/55/343427055.db2.gz MPBKHQVDXUDRNY-LLVKDONJSA-N 0 0 189.214 1.726 10 30 ADEERN CC(C)N(CCC#N)[C@H]1CCOC1 69622557 343427072 /nfs/dbraw/zinc/42/70/72/343427072.db2.gz FSFYSUOALILTEF-JTQLQIEISA-N 0 0 182.267 1.399 10 30 ADEERN CSCCC(=O)NC[C@H](C)C#N 69630437 343428630 /nfs/dbraw/zinc/42/86/30/343428630.db2.gz UBMOZNYENUTTMC-SSDOTTSWSA-N 0 0 186.280 1.015 10 30 ADEERN CSCCC(=O)NC[C@@H](C)C#N 69630440 343428633 /nfs/dbraw/zinc/42/86/33/343428633.db2.gz UBMOZNYENUTTMC-ZETCQYMHSA-N 0 0 186.280 1.015 10 30 ADEERN O=C(NO)c1ccc2c(c1)CCCN2 69635478 343428934 /nfs/dbraw/zinc/42/89/34/343428934.db2.gz UBAVHKLUQJLSDM-UHFFFAOYSA-N 0 0 192.218 1.164 10 30 ADEERN Nc1cc(C(=O)NO)ccc1Cl 69635512 343429218 /nfs/dbraw/zinc/42/92/18/343429218.db2.gz DYCNVWBBZDNSDR-UHFFFAOYSA-N 0 0 186.598 1.041 10 30 ADEERN C[C@H](NN)c1cccc(C#N)c1 69637390 343429537 /nfs/dbraw/zinc/42/95/37/343429537.db2.gz NFDNPYRAXJKVOW-ZETCQYMHSA-N 0 0 161.208 1.083 10 30 ADEERN N#Cc1cccc(-c2n[nH]cc2N)c1 69637455 343429564 /nfs/dbraw/zinc/42/95/64/343429564.db2.gz MAEYHHLODIEVBP-UHFFFAOYSA-N 0 0 184.202 1.531 10 30 ADEERN C[C@@H](NN)c1cccc(C#N)c1 69637391 343429985 /nfs/dbraw/zinc/42/99/85/343429985.db2.gz NFDNPYRAXJKVOW-SSDOTTSWSA-N 0 0 161.208 1.083 10 30 ADEERN C[C@H](C#N)CC(=O)c1ccncn1 69638284 343430136 /nfs/dbraw/zinc/43/01/36/343430136.db2.gz GBTVORBCGFFNEU-ZETCQYMHSA-N 0 0 175.191 1.209 10 30 ADEERN C[C@@H](CC#N)C(=O)c1ccncn1 69638280 343430145 /nfs/dbraw/zinc/43/01/45/343430145.db2.gz KZGXGURIKQRVSC-ZETCQYMHSA-N 0 0 175.191 1.209 10 30 ADEERN C[C@H](CC#N)C(=O)c1ccncn1 69638282 343430295 /nfs/dbraw/zinc/43/02/95/343430295.db2.gz KZGXGURIKQRVSC-SSDOTTSWSA-N 0 0 175.191 1.209 10 30 ADEERN C[C@@H](C#N)CC(=O)c1ccncn1 69638286 343430360 /nfs/dbraw/zinc/43/03/60/343430360.db2.gz GBTVORBCGFFNEU-SSDOTTSWSA-N 0 0 175.191 1.209 10 30 ADEERN C=CC[C@H](O)c1ccncn1 69639096 343430704 /nfs/dbraw/zinc/43/07/04/343430704.db2.gz PDWCCFABCYTPKI-QMMMGPOBSA-N 0 0 150.181 1.086 10 30 ADEERN C#CCCC(=O)c1ccncn1 69638877 343430762 /nfs/dbraw/zinc/43/07/62/343430762.db2.gz CVUVVOCLQPWXFA-UHFFFAOYSA-N 0 0 160.176 1.073 10 30 ADEERN OCCC#Cc1cccc(F)c1F 69640114 343430825 /nfs/dbraw/zinc/43/08/25/343430825.db2.gz SPAQTEXUIPZMBZ-UHFFFAOYSA-N 0 0 182.169 1.699 10 30 ADEERN C=CC[C@@H](O)c1ccncn1 69639097 343430910 /nfs/dbraw/zinc/43/09/10/343430910.db2.gz PDWCCFABCYTPKI-MRVPVSSYSA-N 0 0 150.181 1.086 10 30 ADEERN CC=CC(=O)c1ccncn1 69639021 343430998 /nfs/dbraw/zinc/43/09/98/343430998.db2.gz WFMXHHBUTXKKLB-UHFFFAOYSA-N 0 0 148.165 1.235 10 30 ADEERN CC=C=CC(=O)c1ccncn1 69638955 343431025 /nfs/dbraw/zinc/43/10/25/343431025.db2.gz UOZNTAVUTXMIGP-UHFFFAOYSA-N 0 0 160.176 1.073 10 30 ADEERN C#CC(C)(C)NCc1cscn1 69679634 343432757 /nfs/dbraw/zinc/43/27/57/343432757.db2.gz JTXXOFYBKJUWAG-UHFFFAOYSA-N 0 0 180.276 1.645 10 30 ADEERN C#CC(C)(C)NC(=O)NC(C)C 69680595 343432767 /nfs/dbraw/zinc/43/27/67/343432767.db2.gz NHSJLVNLGMJLHV-UHFFFAOYSA-N 0 0 168.240 1.106 10 30 ADEERN C#CC(C)(C)NCc1nccs1 69679797 343432856 /nfs/dbraw/zinc/43/28/56/343432856.db2.gz NUQHFFPCPSGZCX-UHFFFAOYSA-N 0 0 180.276 1.645 10 30 ADEERN C#CC(C)(C)NC(=O)C(C)(C)CC 69679585 343432882 /nfs/dbraw/zinc/43/28/82/343432882.db2.gz YTVLVKWGXRDQRA-UHFFFAOYSA-N 0 0 181.279 1.951 10 30 ADEERN C#CC(C)(C)NC(=O)c1ccoc1 69679619 343432913 /nfs/dbraw/zinc/43/29/13/343432913.db2.gz FDRIQNPNKIOOLS-UHFFFAOYSA-N 0 0 177.203 1.421 10 30 ADEERN C#CC(C)(C)NCC(F)F 69681475 343433158 /nfs/dbraw/zinc/43/31/58/343433158.db2.gz OOMRSJWBENGTAC-UHFFFAOYSA-N 0 0 147.168 1.253 10 30 ADEERN C#CC(C)(C)N[C@H]1CCC[C@H]1C#N 69681311 343433176 /nfs/dbraw/zinc/43/31/76/343433176.db2.gz IAHBNSROMPYOSU-UWVGGRQHSA-N 0 0 176.263 1.680 10 30 ADEERN C#CC(C)(C)N1CCC(=O)C[C@H]1C 69682012 343433212 /nfs/dbraw/zinc/43/32/12/343433212.db2.gz NRVDSISPFDNSCU-SECBINFHSA-N 0 0 179.263 1.452 10 30 ADEERN C#CC(C)(C)N1C(=O)C(C)=C(C)C1=O 69680700 343433235 /nfs/dbraw/zinc/43/32/35/343433235.db2.gz ZKENBGSWFPHIQT-UHFFFAOYSA-N 0 0 191.230 1.103 10 30 ADEERN C#CC(C)(C)NC[C@H](C)C#N 69681702 343433243 /nfs/dbraw/zinc/43/32/43/343433243.db2.gz SYSNETCNLPPAOA-MRVPVSSYSA-N 0 0 150.225 1.147 10 30 ADEERN C#CC(C)(C)N1C(=O)CC(C)CC1=O 69680760 343433249 /nfs/dbraw/zinc/43/32/49/343433249.db2.gz OADUMGQFQZCEPG-UHFFFAOYSA-N 0 0 193.246 1.183 10 30 ADEERN C#CC(C)(C)N[C@@H]1CCC[C@@H]1C#N 69681299 343433261 /nfs/dbraw/zinc/43/32/61/343433261.db2.gz IAHBNSROMPYOSU-NXEZZACHSA-N 0 0 176.263 1.680 10 30 ADEERN C#CC(C)(C)N1C(=O)CCCCC1=O 69680708 343433360 /nfs/dbraw/zinc/43/33/60/343433360.db2.gz VOKAVRHCYWCFNG-UHFFFAOYSA-N 0 0 193.246 1.327 10 30 ADEERN C#CC(C)(C)N[C@H](C#N)CC 69680916 343433362 /nfs/dbraw/zinc/43/33/62/343433362.db2.gz ZSFHHPYQZSPTNO-QMMMGPOBSA-N 0 0 150.225 1.290 10 30 ADEERN C#CC(C)(C)N[C@@H]1CCC[C@H]1C#N 69681308 343433431 /nfs/dbraw/zinc/43/34/31/343433431.db2.gz IAHBNSROMPYOSU-VHSXEESVSA-N 0 0 176.263 1.680 10 30 ADEERN C#CC(C)(C)N1CCC(=O)C[C@@H]1C 69682016 343433445 /nfs/dbraw/zinc/43/34/45/343433445.db2.gz NRVDSISPFDNSCU-VIFPVBQESA-N 0 0 179.263 1.452 10 30 ADEERN C#CC(C)(C)N[C@@H](C#N)CC 69680918 343433449 /nfs/dbraw/zinc/43/34/49/343433449.db2.gz ZSFHHPYQZSPTNO-MRVPVSSYSA-N 0 0 150.225 1.290 10 30 ADEERN C#CC(C)(C)NCc1nc(C)c(C)o1 69680930 343433454 /nfs/dbraw/zinc/43/34/54/343433454.db2.gz YDLAXODWCAYFPD-UHFFFAOYSA-N 0 0 192.262 1.793 10 30 ADEERN C#CC(C)(C)NC[C@@H](C)C#N 69681705 343433466 /nfs/dbraw/zinc/43/34/66/343433466.db2.gz SYSNETCNLPPAOA-QMMMGPOBSA-N 0 0 150.225 1.147 10 30 ADEERN C#CC(C)(C)Nc1nccs1 69682374 343433640 /nfs/dbraw/zinc/43/36/40/343433640.db2.gz VUCNXSDTWJATKK-UHFFFAOYSA-N 0 0 166.249 1.967 10 30 ADEERN C#CC(C)(C)NC(=O)C(C)(C)C#N 69682828 343433647 /nfs/dbraw/zinc/43/36/47/343433647.db2.gz HKECDGFNIXJBJN-UHFFFAOYSA-N 0 0 178.235 1.064 10 30 ADEERN C#CC(C)(C)Nc1cc(C)nc(C)n1 69682208 343433675 /nfs/dbraw/zinc/43/36/75/343433675.db2.gz KPGQQKUEOLAUSR-UHFFFAOYSA-N 0 0 189.262 1.917 10 30 ADEERN C#CC(C)(C)Nc1ccncn1 69682407 343433688 /nfs/dbraw/zinc/43/36/88/343433688.db2.gz ZJTCCHUYQRUQAT-UHFFFAOYSA-N 0 0 161.208 1.300 10 30 ADEERN C#CC(C)(C)Nc1cccnn1 69682179 343433717 /nfs/dbraw/zinc/43/37/17/343433717.db2.gz HEQZPQAYIHTHLX-UHFFFAOYSA-N 0 0 161.208 1.300 10 30 ADEERN C#CC(C)(C)Nc1ccnc(C)n1 69682176 343433720 /nfs/dbraw/zinc/43/37/20/343433720.db2.gz LFMDTHGXNAFWTP-UHFFFAOYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC(C)(C)Nc1ncc(C)cn1 69682412 343433755 /nfs/dbraw/zinc/43/37/55/343433755.db2.gz HUVUVPIMIQBJJG-UHFFFAOYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC(C)(C)Nc1cc(C)ncn1 69682364 343433757 /nfs/dbraw/zinc/43/37/57/343433757.db2.gz RVVBNRPCSNMLAZ-UHFFFAOYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC(C)(C)Nc1ccc(C)nn1 69682282 343433768 /nfs/dbraw/zinc/43/37/68/343433768.db2.gz ADIQIQIKXMKTBC-UHFFFAOYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC(C)(C)Nc1nc(C)cc(C)n1 69682145 343433819 /nfs/dbraw/zinc/43/38/19/343433819.db2.gz KPALOFCAQUTIDE-UHFFFAOYSA-N 0 0 189.262 1.917 10 30 ADEERN C#CC(C)(C)Nc1ccc(Cl)nn1 69682129 343433855 /nfs/dbraw/zinc/43/38/55/343433855.db2.gz SGWCZQHWVXSDBS-UHFFFAOYSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC(C)(C)Nc1ccccn1 69682205 343433931 /nfs/dbraw/zinc/43/39/31/343433931.db2.gz FFLOFMDDIZQSJY-UHFFFAOYSA-N 0 0 160.220 1.905 10 30 ADEERN C#CC(C)(C)Nc1nccc(C)n1 69682254 343433939 /nfs/dbraw/zinc/43/39/39/343433939.db2.gz YDDYYRVFEFNYQM-UHFFFAOYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC(C)(C)Nc1cnccn1 69682211 343433956 /nfs/dbraw/zinc/43/39/56/343433956.db2.gz PFQASAFTGBNUPF-UHFFFAOYSA-N 0 0 161.208 1.300 10 30 ADEERN CC(C)[C@@H](C)C(=O)N[C@H](C)C#N 69686943 343434616 /nfs/dbraw/zinc/43/46/16/343434616.db2.gz MQJDYIDJKFXNCU-HTQZYQBOSA-N 0 0 168.240 1.307 10 30 ADEERN CC(C)[C@@H](C)C(=O)N(C)[C@@H](C)C#N 69687003 343434627 /nfs/dbraw/zinc/43/46/27/343434627.db2.gz GGDFFOKDUUDSPF-DTWKUNHWSA-N 0 0 182.267 1.649 10 30 ADEERN CC(C)[C@H](C)C(=O)N(C)[C@H](C)C#N 69687009 343434649 /nfs/dbraw/zinc/43/46/49/343434649.db2.gz GGDFFOKDUUDSPF-BDAKNGLRSA-N 0 0 182.267 1.649 10 30 ADEERN CC(C)[C@H](C)C(=O)N[C@H](C)C#N 69686945 343434685 /nfs/dbraw/zinc/43/46/85/343434685.db2.gz MQJDYIDJKFXNCU-SFYZADRCSA-N 0 0 168.240 1.307 10 30 ADEERN CC(C)[C@@H](C)C(=O)N(C)[C@H](C)C#N 69687007 343434703 /nfs/dbraw/zinc/43/47/03/343434703.db2.gz GGDFFOKDUUDSPF-RKDXNWHRSA-N 0 0 182.267 1.649 10 30 ADEERN CC(C)[C@@H](C)C(=O)CC#N 69687269 343434705 /nfs/dbraw/zinc/43/47/05/343434705.db2.gz FVCXFNLWUXVGNO-SSDOTTSWSA-N 0 0 139.198 1.761 10 30 ADEERN CC(C)[C@H](C)C(=O)CC#N 69687272 343434786 /nfs/dbraw/zinc/43/47/86/343434786.db2.gz FVCXFNLWUXVGNO-ZETCQYMHSA-N 0 0 139.198 1.761 10 30 ADEERN CC[C@]1(C)CC(=O)C=CO1 69852275 343449128 /nfs/dbraw/zinc/44/91/28/343449128.db2.gz TXCQFKLHUNHZRU-MRVPVSSYSA-N 0 0 140.182 1.658 10 30 ADEERN CCC[C@@H]1C[C@@](N)(C#N)CCO1 69892678 343451370 /nfs/dbraw/zinc/45/13/70/343451370.db2.gz SNBKYCDRAFGMNG-RKDXNWHRSA-N 0 0 168.240 1.187 10 30 ADEERN OCCC#Cc1c(F)cccc1F 69758733 343438757 /nfs/dbraw/zinc/43/87/57/343438757.db2.gz SDKPTLSPVJVMCS-UHFFFAOYSA-N 0 0 182.169 1.699 10 30 ADEERN C[C@H](C#N)n1cc(Cl)c(N)n1 69759829 343438783 /nfs/dbraw/zinc/43/87/83/343438783.db2.gz WUTRISODFUYFEB-SCSAIBSYSA-N 0 0 170.603 1.203 10 30 ADEERN C[C@@H](C#N)n1cc(Cl)c(N)n1 69759828 343439060 /nfs/dbraw/zinc/43/90/60/343439060.db2.gz WUTRISODFUYFEB-BYPYZUCNSA-N 0 0 170.603 1.203 10 30 ADEERN CC#CCn1cc(Cl)c([N+](=O)[O-])n1 69760031 343439290 /nfs/dbraw/zinc/43/92/90/343439290.db2.gz IAPJVMUJASZIIW-UHFFFAOYSA-N 0 0 199.597 1.468 10 30 ADEERN C#CCn1cc(Cl)c([N+](=O)[O-])n1 69760132 343439386 /nfs/dbraw/zinc/43/93/86/343439386.db2.gz SYTQYTUCYMFUDQ-UHFFFAOYSA-N 0 0 185.570 1.078 10 30 ADEERN CC[C@]1(C)C[C@](N)(C#N)CCO1 69892689 343451376 /nfs/dbraw/zinc/45/13/76/343451376.db2.gz OTLNSALRPMDOOF-BDAKNGLRSA-N 0 0 168.240 1.187 10 30 ADEERN C[C@@H](C#N)N1CCSC[C@H]1C 69760916 343439883 /nfs/dbraw/zinc/43/98/83/343439883.db2.gz AMAGCCSTVOCNFU-JGVFFNPUSA-N 0 0 170.281 1.336 10 30 ADEERN C[C@@H](CC#N)N1CCSC[C@@H]1C 69760915 343440006 /nfs/dbraw/zinc/44/00/06/343440006.db2.gz LOPHGMVNHHBDHO-IUCAKERBSA-N 0 0 184.308 1.726 10 30 ADEERN C[C@@H](CC#N)N1CCSC[C@H]1C 69760914 343440047 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343477437 /nfs/dbraw/zinc/47/74/37/343477437.db2.gz MUJDZYNAUOWWHD-UHFFFAOYSA-N 0 0 188.230 1.091 10 30 ADEERN CC[C@](C)(C#N)NC(=O)CSC 70191598 343478128 /nfs/dbraw/zinc/47/81/28/343478128.db2.gz RQABJFHCDJRVIE-MRVPVSSYSA-N 0 0 186.280 1.158 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)CSC 70191596 343478208 /nfs/dbraw/zinc/47/82/08/343478208.db2.gz RQABJFHCDJRVIE-QMMMGPOBSA-N 0 0 186.280 1.158 10 30 ADEERN CCN(CC#N)C(=O)CCSC 70191377 343478230 /nfs/dbraw/zinc/47/82/30/343478230.db2.gz QPTSDPWEUGTQFK-UHFFFAOYSA-N 0 0 186.280 1.112 10 30 ADEERN CSCCC(=O)NC(C)(C)C#N 70190684 343478340 /nfs/dbraw/zinc/47/83/40/343478340.db2.gz XOIPLMVOZPZSLR-UHFFFAOYSA-N 0 0 186.280 1.158 10 30 ADEERN C=CCNC(=O)c1cc(C)ccc1N 70203846 343478654 /nfs/dbraw/zinc/47/86/54/343478654.db2.gz YRHGGZMXCWITOZ-UHFFFAOYSA-N 0 0 190.246 1.493 10 30 ADEERN Cc1cccc(NC/C(N)=N/O)c1 70202856 343478655 /nfs/dbraw/zinc/47/86/55/343478655.db2.gz NEKADGNHNSREJM-UHFFFAOYSA-N 0 0 179.223 1.153 10 30 ADEERN Cc1ccc(NC/C(N)=N/O)cc1C 70202860 343478729 /nfs/dbraw/zinc/47/87/29/343478729.db2.gz YBRDVVUSMBAHBY-UHFFFAOYSA-N 0 0 193.250 1.462 10 30 ADEERN Cc1ccccc1NC/C(N)=N/O 70202968 343478756 /nfs/dbraw/zinc/47/87/56/343478756.db2.gz UZAAQVJPOYOMOE-UHFFFAOYSA-N 0 0 179.223 1.153 10 30 ADEERN Cc1cc(F)ccc1NC/C(N)=N/O 70203020 343478775 /nfs/dbraw/zinc/47/87/75/343478775.db2.gz XEMDUJVTKSETSO-UHFFFAOYSA-N 0 0 197.213 1.292 10 30 ADEERN CN(CC#N)CCC(F)(F)F 70212277 343478780 /nfs/dbraw/zinc/47/87/80/343478780.db2.gz GKWAGCKXYHMPEW-UHFFFAOYSA-N 0 0 166.146 1.394 10 30 ADEERN N/C(CNc1ccccc1Cl)=N\O 70202975 343478857 /nfs/dbraw/zinc/47/88/57/343478857.db2.gz HHNVUWOWOZUSRD-UHFFFAOYSA-N 0 0 199.641 1.498 10 30 ADEERN Cc1ccc(NC/C(N)=N/O)cc1 70202865 343478861 /nfs/dbraw/zinc/47/88/61/343478861.db2.gz QJZCFCUXTLSKKG-UHFFFAOYSA-N 0 0 179.223 1.153 10 30 ADEERN N/C(CNc1cccc(Cl)c1)=N\O 70202868 343478873 /nfs/dbraw/zinc/47/88/73/343478873.db2.gz WBGAPZNOQHLBMA-UHFFFAOYSA-N 0 0 199.641 1.498 10 30 ADEERN CSCC(=O)N1CCC(C#N)CC1 70212660 343479435 /nfs/dbraw/zinc/47/94/35/343479435.db2.gz VDNQYMIXBRMMRU-UHFFFAOYSA-N 0 0 198.291 1.112 10 30 ADEERN C=CCNC(=O)CCSC 70223132 343479746 /nfs/dbraw/zinc/47/97/46/343479746.db2.gz GKVOBDPWYKCLNN-UHFFFAOYSA-N 0 0 159.254 1.042 10 30 ADEERN C=CCNC(=O)C1CCC1 70223162 343479774 /nfs/dbraw/zinc/47/97/74/343479774.db2.gz INOXYKISNNIZIJ-UHFFFAOYSA-N 0 0 139.198 1.089 10 30 ADEERN C#CCCNC(=O)c1ccccc1O 70246764 343485579 /nfs/dbraw/zinc/48/55/79/343485579.db2.gz CSZQYPWZQWARRO-UHFFFAOYSA-N 0 0 189.214 1.145 10 30 ADEERN CONCc1cc(C#N)ccc1F 70267936 343485585 /nfs/dbraw/zinc/48/55/85/343485585.db2.gz ZTKTUSLWFZDNKE-UHFFFAOYSA-N 0 0 180.182 1.348 10 30 ADEERN CONCc1ccc(C#N)cc1 70267430 343485684 /nfs/dbraw/zinc/48/56/84/343485684.db2.gz QXQUMNAPQVVZPE-UHFFFAOYSA-N 0 0 162.192 1.209 10 30 ADEERN C#CCCc1cccnc1N 70318465 343486577 /nfs/dbraw/zinc/48/65/77/343486577.db2.gz NEMCMESZDLMBMV-UHFFFAOYSA-N 0 0 146.193 1.230 10 30 ADEERN C=C(Br)CNOC 70269073 343486591 /nfs/dbraw/zinc/48/65/91/343486591.db2.gz VSDGLUBADYRZLR-UHFFFAOYSA-N 0 0 166.018 1.046 10 30 ADEERN C=C(Br)CNOCC 70269075 343486670 /nfs/dbraw/zinc/48/66/70/343486670.db2.gz DJTVZEBSXDHWMY-UHFFFAOYSA-N 0 0 180.045 1.436 10 30 ADEERN CCC[C@H]1C[C@@]2(CCO1)CO2 70374301 343487018 /nfs/dbraw/zinc/48/70/18/343487018.db2.gz PICMBQUKQNYZPU-IUCAKERBSA-N 0 0 156.225 1.735 10 30 ADEERN CCC[C@@H]1C[C@@]2(CCO1)CO2 70374300 343487055 /nfs/dbraw/zinc/48/70/55/343487055.db2.gz PICMBQUKQNYZPU-BDAKNGLRSA-N 0 0 156.225 1.735 10 30 ADEERN CCC[C@@H]1C[C@]2(CCO1)CO2 70374302 343487098 /nfs/dbraw/zinc/48/70/98/343487098.db2.gz PICMBQUKQNYZPU-RKDXNWHRSA-N 0 0 156.225 1.735 10 30 ADEERN CCC[C@H]1C[C@]2(CCO1)CO2 70374303 343487213 /nfs/dbraw/zinc/48/72/13/343487213.db2.gz PICMBQUKQNYZPU-DTWKUNHWSA-N 0 0 156.225 1.735 10 30 ADEERN C#CC[C@@H]1OC(=O)c2ccccc21 70453590 343487966 /nfs/dbraw/zinc/48/79/66/343487966.db2.gz ZVOJQMWJSKKMTB-JTQLQIEISA-N 0 0 172.183 1.921 10 30 ADEERN C#CC[C@H]1OC(=O)c2ccccc21 70453589 343488003 /nfs/dbraw/zinc/48/80/03/343488003.db2.gz ZVOJQMWJSKKMTB-SNVBAGLBSA-N 0 0 172.183 1.921 10 30 ADEERN N#C[C@]1(N2CCCCC2)CCCOC1 70531717 343489260 /nfs/dbraw/zinc/48/92/60/343489260.db2.gz YRNIEBKBFGCRME-LLVKDONJSA-N 0 0 194.278 1.545 10 30 ADEERN N#C[C@@]1(N2CCCCC2)CCCOC1 70531716 343489280 /nfs/dbraw/zinc/48/92/80/343489280.db2.gz YRNIEBKBFGCRME-NSHDSACASA-N 0 0 194.278 1.545 10 30 ADEERN C#CCCNc1nc(C)ccc1C#N 70534815 343489518 /nfs/dbraw/zinc/48/95/18/343489518.db2.gz LROKYVANJOAIJD-UHFFFAOYSA-N 0 0 185.230 1.697 10 30 ADEERN C#CCCNc1ccc(C#N)cn1 70534816 343489550 /nfs/dbraw/zinc/48/95/50/343489550.db2.gz BVAYACDPMHQQTP-UHFFFAOYSA-N 0 0 171.203 1.388 10 30 ADEERN CC1(C)C[C@]2(CCO1)CO2 70535264 343489626 /nfs/dbraw/zinc/48/96/26/343489626.db2.gz FDQFJLQIIUTCAT-MRVPVSSYSA-N 0 0 142.198 1.344 10 30 ADEERN CC1(C)C[C@@]2(CCO1)CO2 70535263 343489675 /nfs/dbraw/zinc/48/96/75/343489675.db2.gz FDQFJLQIIUTCAT-QMMMGPOBSA-N 0 0 142.198 1.344 10 30 ADEERN C#CCCNc1ncccc1C#N 70534819 343489700 /nfs/dbraw/zinc/48/97/00/343489700.db2.gz FFZRUCDAEYPVFK-UHFFFAOYSA-N 0 0 171.203 1.388 10 30 ADEERN C#CCCNC(=O)c1ccccc1F 70559411 343490338 /nfs/dbraw/zinc/49/03/38/343490338.db2.gz DZZVWPFGTIFIAH-UHFFFAOYSA-N 0 0 191.205 1.579 10 30 ADEERN N#Cc1cnc(NC2CCCC2)cn1 70558134 343490364 /nfs/dbraw/zinc/49/03/64/343490364.db2.gz DJJQAYPCFODSEW-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN CCCCN(C)c1cnc(C#N)cn1 70558130 343490425 /nfs/dbraw/zinc/49/04/25/343490425.db2.gz NWPMUQPPLJAACZ-UHFFFAOYSA-N 0 0 190.250 1.585 10 30 ADEERN CC[C@@H]1CCC[C@](N)(C#N)C1 70563171 343491716 /nfs/dbraw/zinc/49/17/16/343491716.db2.gz NFCGLWIIDSABAT-RKDXNWHRSA-N 0 0 152.241 1.808 10 30 ADEERN CC[C@H]1CCC[C@@](N)(C#N)C1 70563174 343491960 /nfs/dbraw/zinc/49/19/60/343491960.db2.gz NFCGLWIIDSABAT-IUCAKERBSA-N 0 0 152.241 1.808 10 30 ADEERN CC[C@H]1CCC[C@](N)(C#N)C1 70563172 343492001 /nfs/dbraw/zinc/49/20/01/343492001.db2.gz NFCGLWIIDSABAT-DTWKUNHWSA-N 0 0 152.241 1.808 10 30 ADEERN CC[C@@H]1CCC[C@@](N)(C#N)C1 70563173 343492021 /nfs/dbraw/zinc/49/20/21/343492021.db2.gz NFCGLWIIDSABAT-BDAKNGLRSA-N 0 0 152.241 1.808 10 30 ADEERN CC[C@@H]1CCCC[C@]1(N)C#N 70568428 343493716 /nfs/dbraw/zinc/49/37/16/343493716.db2.gz JJXKALODIATZNH-BDAKNGLRSA-N 0 0 152.241 1.808 10 30 ADEERN CC[C@H]1CCCC[C@@]1(N)C#N 70568431 343493794 /nfs/dbraw/zinc/49/37/94/343493794.db2.gz JJXKALODIATZNH-DTWKUNHWSA-N 0 0 152.241 1.808 10 30 ADEERN CC[C@@H]1CCCC[C@@]1(N)C#N 70568430 343493850 /nfs/dbraw/zinc/49/38/50/343493850.db2.gz JJXKALODIATZNH-RKDXNWHRSA-N 0 0 152.241 1.808 10 30 ADEERN CC[C@H]1CCCC[C@]1(N)C#N 70568429 343493874 /nfs/dbraw/zinc/49/38/74/343493874.db2.gz JJXKALODIATZNH-IUCAKERBSA-N 0 0 152.241 1.808 10 30 ADEERN CC(C)Oc1cncc(CC#N)n1 70580853 343494529 /nfs/dbraw/zinc/49/45/29/343494529.db2.gz LMXPKELATILKIT-UHFFFAOYSA-N 0 0 177.207 1.330 10 30 ADEERN CCCNc1cnc(C#N)cn1 70581118 343494766 /nfs/dbraw/zinc/49/47/66/343494766.db2.gz BKNKBUFAZZNBGI-UHFFFAOYSA-N 0 0 162.196 1.170 10 30 ADEERN CCC[C@H](C)Nc1cnc(C#N)cn1 70581147 343494814 /nfs/dbraw/zinc/49/48/14/343494814.db2.gz IKYUHWFXSOSFDJ-QMMMGPOBSA-N 0 0 190.250 1.949 10 30 ADEERN CCCCCNc1cnc(C#N)cn1 70581153 343494852 /nfs/dbraw/zinc/49/48/52/343494852.db2.gz WUYGFDHKXWEYOQ-UHFFFAOYSA-N 0 0 190.250 1.950 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1cnc(C#N)cn1 70581356 343494873 /nfs/dbraw/zinc/49/48/73/343494873.db2.gz ATOVTSJTAVLOPC-SVRRBLITSA-N 0 0 174.207 1.169 10 30 ADEERN C[C@@H](Nc1cnc(C#N)cn1)C1CC1 70581203 343494918 /nfs/dbraw/zinc/49/49/18/343494918.db2.gz BCAFJCCYTGODPS-SSDOTTSWSA-N 0 0 188.234 1.559 10 30 ADEERN C[C@H]1C[C@H]1Nc1cnc(C#N)cn1 70581359 343494987 /nfs/dbraw/zinc/49/49/87/343494987.db2.gz ATOVTSJTAVLOPC-POYBYMJQSA-N 0 0 174.207 1.169 10 30 ADEERN C[C@@H]1C[C@H]1Nc1cnc(C#N)cn1 70581358 343495038 /nfs/dbraw/zinc/49/50/38/343495038.db2.gz ATOVTSJTAVLOPC-HTRCEHHLSA-N 0 0 174.207 1.169 10 30 ADEERN CCC[C@@H](C)Nc1cnc(C#N)cn1 70581146 343495044 /nfs/dbraw/zinc/49/50/44/343495044.db2.gz IKYUHWFXSOSFDJ-MRVPVSSYSA-N 0 0 190.250 1.949 10 30 ADEERN CC[C@H](C)CNc1cnc(C#N)cn1 70581379 343495149 /nfs/dbraw/zinc/49/51/49/343495149.db2.gz ONCYKUBXLQPHSQ-QMMMGPOBSA-N 0 0 190.250 1.806 10 30 ADEERN CC(C)(C)CNc1cnc(C#N)cn1 70581276 343495161 /nfs/dbraw/zinc/49/51/61/343495161.db2.gz KVRJVDKXZMFDOS-UHFFFAOYSA-N 0 0 190.250 1.806 10 30 ADEERN C[C@H]1C[C@@H]1Nc1cnc(C#N)cn1 70581357 343495181 /nfs/dbraw/zinc/49/51/81/343495181.db2.gz ATOVTSJTAVLOPC-XPUUQOCRSA-N 0 0 174.207 1.169 10 30 ADEERN C[C@H](Nc1cnc(C#N)cn1)C1CC1 70581202 343495186 /nfs/dbraw/zinc/49/51/86/343495186.db2.gz BCAFJCCYTGODPS-ZETCQYMHSA-N 0 0 188.234 1.559 10 30 ADEERN N#Cc1cnc(NC2CCC2)cn1 70581355 343495197 /nfs/dbraw/zinc/49/51/97/343495197.db2.gz ZIHWPNRSRMQUFE-UHFFFAOYSA-N 0 0 174.207 1.313 10 30 ADEERN CCCN(C)c1cnc(C#N)cn1 70581749 343495232 /nfs/dbraw/zinc/49/52/32/343495232.db2.gz FXTVNTFWQQOMQN-UHFFFAOYSA-N 0 0 176.223 1.194 10 30 ADEERN CC(C)N(C)c1cnc(C#N)cn1 70581743 343495259 /nfs/dbraw/zinc/49/52/59/343495259.db2.gz IPQMGKZBMAVRFZ-UHFFFAOYSA-N 0 0 176.223 1.193 10 30 ADEERN C[C@H]1CCCN1c1cnc(C#N)cn1 70581755 343495276 /nfs/dbraw/zinc/49/52/76/343495276.db2.gz CFFBFEWVKXGTNC-QMMMGPOBSA-N 0 0 188.234 1.337 10 30 ADEERN CCC(C)(C)Nc1cnc(C#N)cn1 70581740 343495287 /nfs/dbraw/zinc/49/52/87/343495287.db2.gz NQPXSBLIMLOKFZ-UHFFFAOYSA-N 0 0 190.250 1.949 10 30 ADEERN CC(C)CN(C)c1cnc(C#N)cn1 70581750 343495291 /nfs/dbraw/zinc/49/52/91/343495291.db2.gz UYVAYESGGWIIGX-UHFFFAOYSA-N 0 0 190.250 1.440 10 30 ADEERN CC[C@@H](C)N(C)c1cnc(C#N)cn1 70581751 343495294 /nfs/dbraw/zinc/49/52/94/343495294.db2.gz JXEKFLJCKIWMIU-MRVPVSSYSA-N 0 0 190.250 1.583 10 30 ADEERN C[C@@H]1CCCN1c1cnc(C#N)cn1 70581754 343495334 /nfs/dbraw/zinc/49/53/34/343495334.db2.gz CFFBFEWVKXGTNC-MRVPVSSYSA-N 0 0 188.234 1.337 10 30 ADEERN N#Cc1cnc(OC2CCC2)cn1 70581785 343495340 /nfs/dbraw/zinc/49/53/40/343495340.db2.gz FOVOSMHHZMJPRV-UHFFFAOYSA-N 0 0 175.191 1.280 10 30 ADEERN CN(CC1CC1)c1cnc(C#N)cn1 70581756 343495356 /nfs/dbraw/zinc/49/53/56/343495356.db2.gz LHHQKQAYOMNRFO-UHFFFAOYSA-N 0 0 188.234 1.194 10 30 ADEERN C[C@H]1CCN(c2cnc(C#N)cn2)C1 70581758 343495359 /nfs/dbraw/zinc/49/53/59/343495359.db2.gz YUPJMJRKRWIJMG-QMMMGPOBSA-N 0 0 188.234 1.194 10 30 ADEERN CCCSc1cnc(C#N)cn1 70581797 343495362 /nfs/dbraw/zinc/49/53/62/343495362.db2.gz CPPRVUJWBALJOO-UHFFFAOYSA-N 0 0 179.248 1.850 10 30 ADEERN CC[C@@H](C)Oc1cnc(C#N)cn1 70581781 343495384 /nfs/dbraw/zinc/49/53/84/343495384.db2.gz NEVCFWVMKIIIQK-SSDOTTSWSA-N 0 0 177.207 1.526 10 30 ADEERN CCCOc1cnc(C#N)cn1 70581778 343495393 /nfs/dbraw/zinc/49/53/93/343495393.db2.gz GRHUHKYVPFSRRM-UHFFFAOYSA-N 0 0 163.180 1.137 10 30 ADEERN CCCN(CC)c1cnc(C#N)cn1 70581748 343495429 /nfs/dbraw/zinc/49/54/29/343495429.db2.gz MYEFULVOVHJEMK-UHFFFAOYSA-N 0 0 190.250 1.585 10 30 ADEERN CC(C)Oc1cnc(C#N)cn1 70581768 343495493 /nfs/dbraw/zinc/49/54/93/343495493.db2.gz XVQCSGJCXKYREI-UHFFFAOYSA-N 0 0 163.180 1.135 10 30 ADEERN CCN(CC)c1cnc(C#N)cn1 70581741 343495503 /nfs/dbraw/zinc/49/55/03/343495503.db2.gz JQPDIVWYUHGQEC-UHFFFAOYSA-N 0 0 176.223 1.194 10 30 ADEERN CCN(c1cnc(C#N)cn1)C(C)C 70581747 343495507 /nfs/dbraw/zinc/49/55/07/343495507.db2.gz KMTJKCBOVNNKBR-UHFFFAOYSA-N 0 0 190.250 1.583 10 30 ADEERN CC(C)(C)Nc1cnc(C#N)cn1 70581742 343495508 /nfs/dbraw/zinc/49/55/08/343495508.db2.gz MTBZGYUSOKQUQF-UHFFFAOYSA-N 0 0 176.223 1.559 10 30 ADEERN COCCSc1cnc(C#N)cn1 70581800 343495548 /nfs/dbraw/zinc/49/55/48/343495548.db2.gz OQVAVZADWLOQMH-UHFFFAOYSA-N 0 0 195.247 1.087 10 30 ADEERN C[C@@H]1CCN(c2cnc(C#N)cn2)C1 70581757 343495555 /nfs/dbraw/zinc/49/55/55/343495555.db2.gz YUPJMJRKRWIJMG-MRVPVSSYSA-N 0 0 188.234 1.194 10 30 ADEERN CC[C@H](C)N(C)c1cnc(C#N)cn1 70581752 343495576 /nfs/dbraw/zinc/49/55/76/343495576.db2.gz JXEKFLJCKIWMIU-QMMMGPOBSA-N 0 0 190.250 1.583 10 30 ADEERN CC[C@H](C)Oc1cnc(C#N)cn1 70581782 343495583 /nfs/dbraw/zinc/49/55/83/343495583.db2.gz NEVCFWVMKIIIQK-ZETCQYMHSA-N 0 0 177.207 1.526 10 30 ADEERN 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CC[C@@H](C)c1nnc(CC#N)[nH]1 70584230 343497171 /nfs/dbraw/zinc/49/71/71/343497171.db2.gz ZYTKSUYCXCPFDL-ZCFIWIBFSA-N 0 0 164.212 1.384 10 30 ADEERN N#CCc1nnc(C2CCCC2)[nH]1 70584255 343497204 /nfs/dbraw/zinc/49/72/04/343497204.db2.gz JLWJFLAKBIFNOK-UHFFFAOYSA-N 0 0 176.223 1.528 10 30 ADEERN CC(=O)/C=C/c1cnn(C)c1 70586499 343497252 /nfs/dbraw/zinc/49/72/52/343497252.db2.gz GQNVNFTYDBYSRM-ONEGZZNKSA-N 0 0 150.181 1.022 10 30 ADEERN CC(=O)/C=C/[C@@H]1CCC=CO1 70586445 343497315 /nfs/dbraw/zinc/49/73/15/343497315.db2.gz FRWCASUKEJKBAX-CYNONHLPSA-N 0 0 152.193 1.824 10 30 ADEERN CC(C)(C)Cc1nnc(CC#N)[nH]1 70584242 343497391 /nfs/dbraw/zinc/49/73/91/343497391.db2.gz ANRGITKTYOLNAU-UHFFFAOYSA-N 0 0 178.239 1.459 10 30 ADEERN CC[C@H](C)c1nnc(CC#N)[nH]1 70584231 343497395 /nfs/dbraw/zinc/49/73/95/343497395.db2.gz ZYTKSUYCXCPFDL-LURJTMIESA-N 0 0 164.212 1.384 10 30 ADEERN N#CCN1CCc2ccccc2CC1 70587732 343497858 /nfs/dbraw/zinc/49/78/58/343497858.db2.gz ALPOLZZSHPLKPQ-UHFFFAOYSA-N 0 0 186.258 1.611 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70592562 343499734 /nfs/dbraw/zinc/49/97/34/343499734.db2.gz CNESSAVHDQVHIM-UHFFFAOYSA-N 0 0 182.267 1.425 10 30 ADEERN C=CCCC[C@@H](O)COC 70593789 343499803 /nfs/dbraw/zinc/49/98/03/343499803.db2.gz PMQNEINGIIBFCQ-MRVPVSSYSA-N 0 0 144.214 1.350 10 30 ADEERN C=CCCN(CC(=O)OCC)C1CC1 70595426 343500201 /nfs/dbraw/zinc/50/02/01/343500201.db2.gz CASGYZMCKSULNT-UHFFFAOYSA-N 0 0 197.278 1.590 10 30 ADEERN C=CCCn1cccn1 70595687 343500508 /nfs/dbraw/zinc/50/05/08/343500508.db2.gz ZCJLINLMKRWTQG-UHFFFAOYSA-N 0 0 122.171 1.459 10 30 ADEERN C=CCC[C@H]1CCC(=O)NC1=O 70595790 343500605 /nfs/dbraw/zinc/50/06/05/343500605.db2.gz FRVATEXSABRZRG-ZETCQYMHSA-N 0 0 167.208 1.005 10 30 ADEERN C=CCC[C@@H]1CCC(=O)NC1=O 70595789 343500623 /nfs/dbraw/zinc/50/06/23/343500623.db2.gz FRVATEXSABRZRG-SSDOTTSWSA-N 0 0 167.208 1.005 10 30 ADEERN C=CCCn1ccnc1C 70595692 343500779 /nfs/dbraw/zinc/50/07/79/343500779.db2.gz HTTYEIOQXSXSII-UHFFFAOYSA-N 0 0 136.198 1.768 10 30 ADEERN C=CCCCn1cnc(C#N)n1 70595679 343500851 /nfs/dbraw/zinc/50/08/51/343500851.db2.gz AITKEIQXZKBLAS-UHFFFAOYSA-N 0 0 162.196 1.116 10 30 ADEERN Nc1ccc(C(=O)NO)cc1Cl 70602304 343501063 /nfs/dbraw/zinc/50/10/63/343501063.db2.gz HFEWOOIEECLXEX-UHFFFAOYSA-N 0 0 186.598 1.041 10 30 ADEERN C#CCN1CCC(=O)c2ccccc21 70601251 343501162 /nfs/dbraw/zinc/50/11/62/343501162.db2.gz WAIYMTMBWZGBGY-UHFFFAOYSA-N 0 0 185.226 1.713 10 30 ADEERN N#CCCSc1ccncc1N 70601870 343501217 /nfs/dbraw/zinc/50/12/17/343501217.db2.gz JWLYRLIPYSJIMZ-UHFFFAOYSA-N 0 0 179.248 1.670 10 30 ADEERN N#CCN1CCC(=O)c2ccccc21 70601261 343501225 /nfs/dbraw/zinc/50/12/25/343501225.db2.gz CJPNFAVSAMZNMI-UHFFFAOYSA-N 0 0 186.214 1.603 10 30 ADEERN N#CCCSc1ccc(N)nc1 70601873 343501257 /nfs/dbraw/zinc/50/12/57/343501257.db2.gz LBQIWSXNHQYWJS-UHFFFAOYSA-N 0 0 179.248 1.670 10 30 ADEERN N#CCCSc1ncccc1N 70601871 343501278 /nfs/dbraw/zinc/50/12/78/343501278.db2.gz YSEPHEPHFRHEFJ-UHFFFAOYSA-N 0 0 179.248 1.670 10 30 ADEERN N/C(CCNc1ccccc1F)=N\O 70604613 343501637 /nfs/dbraw/zinc/50/16/37/343501637.db2.gz UCHKMQZHQRVSAT-UHFFFAOYSA-N 0 0 197.213 1.374 10 30 ADEERN C[C@H](Nc1ccccc1)/C(N)=N/O 70603691 343501687 /nfs/dbraw/zinc/50/16/87/343501687.db2.gz HOKSHENUOZZMED-ZETCQYMHSA-N 0 0 179.223 1.233 10 30 ADEERN C[C@@H](Nc1ccccc1)/C(N)=N/O 70603692 343501833 /nfs/dbraw/zinc/50/18/33/343501833.db2.gz HOKSHENUOZZMED-SSDOTTSWSA-N 0 0 179.223 1.233 10 30 ADEERN C#CCNc1nc2ccccc2n1C 70609119 343502068 /nfs/dbraw/zinc/50/20/68/343502068.db2.gz XHFDIGLMTPVIIS-UHFFFAOYSA-N 0 0 185.230 1.618 10 30 ADEERN CC(C)[C@H]1CCC(=O)N(CC=O)CC1 70612478 343502340 /nfs/dbraw/zinc/50/23/40/343502340.db2.gz MFGXAZGKWXHWEJ-JTQLQIEISA-N 0 0 197.278 1.470 10 30 ADEERN C[C@H](C#N)CN1CC[C@H](C)CCC1=O 70612295 343502355 /nfs/dbraw/zinc/50/23/55/343502355.db2.gz ZHWBVKLAYVKCIV-NXEZZACHSA-N 0 0 194.278 1.795 10 30 ADEERN C#CCN1CC[C@H](C(C)C)CCC1=O 70612493 343502367 /nfs/dbraw/zinc/50/23/67/343502367.db2.gz AGNWWRPWBHPUKX-LLVKDONJSA-N 0 0 193.290 1.904 10 30 ADEERN C#CCCN1CC[C@H](C)CCC1=O 70612359 343502380 /nfs/dbraw/zinc/50/23/80/343502380.db2.gz UCCCQRFUIIMTQX-SNVBAGLBSA-N 0 0 179.263 1.658 10 30 ADEERN CC[C@H]1CCC(=O)N(CCC#N)CC1 70611720 343502383 /nfs/dbraw/zinc/50/23/83/343502383.db2.gz KSPNSKLEFPQDAV-JTQLQIEISA-N 0 0 194.278 1.939 10 30 ADEERN C#CCN1CC[C@@H](C)CCC1=O 70612362 343502389 /nfs/dbraw/zinc/50/23/89/343502389.db2.gz ZMHVOWVZCCBBCY-VIFPVBQESA-N 0 0 165.236 1.268 10 30 ADEERN C[C@H]1CCC(=O)N(CCC=O)CC1 70612332 343502396 /nfs/dbraw/zinc/50/23/96/343502396.db2.gz YSVPOHSLCZNETA-VIFPVBQESA-N 0 0 183.251 1.224 10 30 ADEERN C[C@@H](C#N)CN1CC[C@H](C)CCC1=O 70612293 343502407 /nfs/dbraw/zinc/50/24/07/343502407.db2.gz ZHWBVKLAYVKCIV-ZJUUUORDSA-N 0 0 194.278 1.795 10 30 ADEERN C#CCN1CC[C@@H](C(C)C)CCC1=O 70612494 343502452 /nfs/dbraw/zinc/50/24/52/343502452.db2.gz AGNWWRPWBHPUKX-NSHDSACASA-N 0 0 193.290 1.904 10 30 ADEERN C[C@@H]1CCC(=O)N(CCCC#N)CC1 70612299 343502454 /nfs/dbraw/zinc/50/24/54/343502454.db2.gz RYQKTGIHORGTHF-SNVBAGLBSA-N 0 0 194.278 1.939 10 30 ADEERN C[C@@H]1CCC(=O)N(CC#N)CC1 70612297 343502470 /nfs/dbraw/zinc/50/24/70/343502470.db2.gz NXLWZHNTTRUTSC-MRVPVSSYSA-N 0 0 166.224 1.159 10 30 ADEERN C[C@H](C#N)CN1CC[C@@H](C)CCC1=O 70612296 343502472 /nfs/dbraw/zinc/50/24/72/343502472.db2.gz ZHWBVKLAYVKCIV-VHSXEESVSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@H]1CCC(=O)N(CC#N)CC1 70612298 343502476 /nfs/dbraw/zinc/50/24/76/343502476.db2.gz NXLWZHNTTRUTSC-QMMMGPOBSA-N 0 0 166.224 1.159 10 30 ADEERN C#CCN1CC[C@H](C)CCC1=O 70612361 343502491 /nfs/dbraw/zinc/50/24/91/343502491.db2.gz ZMHVOWVZCCBBCY-SECBINFHSA-N 0 0 165.236 1.268 10 30 ADEERN C[C@H]1CCC(=O)N(C[C@@H](C)C#N)CC1 70612294 343502501 /nfs/dbraw/zinc/50/25/01/343502501.db2.gz ZHWBVKLAYVKCIV-UWVGGRQHSA-N 0 0 194.278 1.795 10 30 ADEERN CC[C@@H]1CCC(=O)N(CCC#N)CC1 70611719 343502503 /nfs/dbraw/zinc/50/25/03/343502503.db2.gz KSPNSKLEFPQDAV-SNVBAGLBSA-N 0 0 194.278 1.939 10 30 ADEERN CC(C)[C@@H]1CCC(=O)N(CC=O)CC1 70612477 343502507 /nfs/dbraw/zinc/50/25/07/343502507.db2.gz MFGXAZGKWXHWEJ-SNVBAGLBSA-N 0 0 197.278 1.470 10 30 ADEERN C#CCCN1CC[C@@H](C)CCC1=O 70612360 343502518 /nfs/dbraw/zinc/50/25/18/343502518.db2.gz UCCCQRFUIIMTQX-JTQLQIEISA-N 0 0 179.263 1.658 10 30 ADEERN C[C@@H]1CCC(=O)N(CCC=O)CC1 70612331 343502524 /nfs/dbraw/zinc/50/25/24/343502524.db2.gz YSVPOHSLCZNETA-SECBINFHSA-N 0 0 183.251 1.224 10 30 ADEERN C[C@H]1CCC(=O)N(CCCC#N)CC1 70612300 343502536 /nfs/dbraw/zinc/50/25/36/343502536.db2.gz RYQKTGIHORGTHF-JTQLQIEISA-N 0 0 194.278 1.939 10 30 ADEERN CC[C@H]1CCCN(C[C@H](N)C#N)CC1 70614148 343503239 /nfs/dbraw/zinc/50/32/39/343503239.db2.gz XALCOWNGBVHROL-WDEREUQCSA-N 0 0 195.310 1.349 10 30 ADEERN C=CCNc1nccn2c(C)nnc12 70616565 343503396 /nfs/dbraw/zinc/50/33/96/343503396.db2.gz PCFZTDXGENBSNO-UHFFFAOYSA-N 0 0 189.222 1.031 10 30 ADEERN CC[C@@H](C)Nc1cnc(C#N)cn1 70621443 343504625 /nfs/dbraw/zinc/50/46/25/343504625.db2.gz MXGDWJRGJYSXAV-SSDOTTSWSA-N 0 0 176.223 1.559 10 30 ADEERN CC[C@H](C)Nc1cnc(C#N)cn1 70621444 343504702 /nfs/dbraw/zinc/50/47/02/343504702.db2.gz MXGDWJRGJYSXAV-ZETCQYMHSA-N 0 0 176.223 1.559 10 30 ADEERN CC(C)[C@@H](C)Nc1cnc(C#N)cn1 70621978 343505056 /nfs/dbraw/zinc/50/50/56/343505056.db2.gz MPPFRDCKNJSEPL-MRVPVSSYSA-N 0 0 190.250 1.805 10 30 ADEERN CC(C)[C@H](C)Nc1cnc(C#N)cn1 70621979 343505103 /nfs/dbraw/zinc/50/51/03/343505103.db2.gz MPPFRDCKNJSEPL-QMMMGPOBSA-N 0 0 190.250 1.805 10 30 ADEERN C=CCCc1cccnc1N 70621777 343505115 /nfs/dbraw/zinc/50/51/15/343505115.db2.gz LRCXCXXEXDNMES-UHFFFAOYSA-N 0 0 148.209 1.782 10 30 ADEERN N#Cc1cnc(NCC2CCC2)cn1 70621980 343505136 /nfs/dbraw/zinc/50/51/36/343505136.db2.gz IBAUTXCJGYSHOX-UHFFFAOYSA-N 0 0 188.234 1.560 10 30 ADEERN C#CCCNc1cc(C#N)ccn1 70621666 343505169 /nfs/dbraw/zinc/50/51/69/343505169.db2.gz LSDRWAUANMFJAB-UHFFFAOYSA-N 0 0 171.203 1.388 10 30 ADEERN CC(C)Nc1cnc(C#N)cn1 70621976 343505177 /nfs/dbraw/zinc/50/51/77/343505177.db2.gz ILUPXAZFHKWPQC-UHFFFAOYSA-N 0 0 162.196 1.169 10 30 ADEERN C#CC(C)(C)Nc1cnc(C#N)cn1 70621989 343505240 /nfs/dbraw/zinc/50/52/40/343505240.db2.gz YVYJFTBURGVNNA-UHFFFAOYSA-N 0 0 186.218 1.172 10 30 ADEERN CC(C)CNc1cnc(C#N)cn1 70621977 343505302 /nfs/dbraw/zinc/50/53/02/343505302.db2.gz PPBJEOQPQCWQBS-UHFFFAOYSA-N 0 0 176.223 1.416 10 30 ADEERN CC1(C)CCC(C#N)(NCCO)CC1 70623238 343506401 /nfs/dbraw/zinc/50/64/01/343506401.db2.gz ZFPRRWAWYHMXPX-UHFFFAOYSA-N 0 0 196.294 1.431 10 30 ADEERN CC1(C)CCC[C@](C#N)(NCCO)C1 70629131 343508664 /nfs/dbraw/zinc/50/86/64/343508664.db2.gz AROMXGKOFAMSFB-NSHDSACASA-N 0 0 196.294 1.431 10 30 ADEERN Cc1c(Cl)cnn1C[C@](C)(N)C#N 70630507 343509778 /nfs/dbraw/zinc/50/97/78/343509778.db2.gz RTARIGXFZRHCEF-MRVPVSSYSA-N 0 0 198.657 1.086 10 30 ADEERN Cc1nn(CC[C@@H](N)C#N)cc1Cl 70630490 343509850 /nfs/dbraw/zinc/50/98/50/343509850.db2.gz ZNHRSELOPQHWIC-SSDOTTSWSA-N 0 0 198.657 1.086 10 30 ADEERN Cc1c(Cl)cnn1C[C@@](C)(N)C#N 70630508 343509935 /nfs/dbraw/zinc/50/99/35/343509935.db2.gz RTARIGXFZRHCEF-QMMMGPOBSA-N 0 0 198.657 1.086 10 30 ADEERN Cc1nn(CC[C@H](N)C#N)cc1Cl 70630489 343509943 /nfs/dbraw/zinc/50/99/43/343509943.db2.gz ZNHRSELOPQHWIC-ZETCQYMHSA-N 0 0 198.657 1.086 10 30 ADEERN Cc1nn(C[C@](C)(N)C#N)cc1Cl 70630487 343509995 /nfs/dbraw/zinc/50/99/95/343509995.db2.gz TVNLONOXHGAOMN-MRVPVSSYSA-N 0 0 198.657 1.086 10 30 ADEERN Cc1nn(C[C@@](C)(N)C#N)cc1Cl 70630488 343510013 /nfs/dbraw/zinc/51/00/13/343510013.db2.gz TVNLONOXHGAOMN-QMMMGPOBSA-N 0 0 198.657 1.086 10 30 ADEERN C[C@@H](NCC#N)c1nccs1 70634442 343511149 /nfs/dbraw/zinc/51/11/49/343511149.db2.gz TWBXLYMJCKAKFC-ZCFIWIBFSA-N 0 0 167.237 1.317 10 30 ADEERN CC#CCN[C@@H](C)c1nccs1 70634361 343511241 /nfs/dbraw/zinc/51/12/41/343511241.db2.gz DYRKRERWPPQHCD-QMMMGPOBSA-N 0 0 180.276 1.817 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)c1nccs1 70634429 343511252 /nfs/dbraw/zinc/51/12/52/343511252.db2.gz ZLXVJGGJGRZDHL-BQBZGAKWSA-N 0 0 181.264 1.706 10 30 ADEERN Cc1csc([C@H](C)NCC#N)n1 70634665 343511260 /nfs/dbraw/zinc/51/12/60/343511260.db2.gz ICHHDWHGAXBMNE-ZETCQYMHSA-N 0 0 181.264 1.626 10 30 ADEERN C#CCN[C@H](C)c1nc(C)cs1 70634185 343511264 /nfs/dbraw/zinc/51/12/64/343511264.db2.gz XJPWYUFMFOWDSG-MRVPVSSYSA-N 0 0 180.276 1.735 10 30 ADEERN C[C@H](C#N)N[C@H](C)c1nccs1 70634432 343511279 /nfs/dbraw/zinc/51/12/79/343511279.db2.gz ZLXVJGGJGRZDHL-RNFRBKRXSA-N 0 0 181.264 1.706 10 30 ADEERN CC[C@@H](NCC#N)c1nccs1 70634308 343511287 /nfs/dbraw/zinc/51/12/87/343511287.db2.gz KOJJAHRKIUCKRB-SSDOTTSWSA-N 0 0 181.264 1.707 10 30 ADEERN C#CCNc1ccc(O)cc1C 70634872 343511295 /nfs/dbraw/zinc/51/12/95/343511295.db2.gz FYFVJIKPPQWLHV-UHFFFAOYSA-N 0 0 161.204 1.746 10 30 ADEERN Cc1csc([C@@H](C)NCC#N)n1 70634664 343511337 /nfs/dbraw/zinc/51/13/37/343511337.db2.gz ICHHDWHGAXBMNE-SSDOTTSWSA-N 0 0 181.264 1.626 10 30 ADEERN CC[C@H](NCC#N)c1nccs1 70634307 343511340 /nfs/dbraw/zinc/51/13/40/343511340.db2.gz KOJJAHRKIUCKRB-ZETCQYMHSA-N 0 0 181.264 1.707 10 30 ADEERN C[C@H](N[C@H](C)C#N)c1nccs1 70634430 343511342 /nfs/dbraw/zinc/51/13/42/343511342.db2.gz ZLXVJGGJGRZDHL-RQJHMYQMSA-N 0 0 181.264 1.706 10 30 ADEERN C[C@H](NCC#N)c1nccs1 70634441 343511417 /nfs/dbraw/zinc/51/14/17/343511417.db2.gz TWBXLYMJCKAKFC-LURJTMIESA-N 0 0 167.237 1.317 10 30 ADEERN CC#CCN[C@H](C)c1nccs1 70634362 343511510 /nfs/dbraw/zinc/51/15/10/343511510.db2.gz DYRKRERWPPQHCD-MRVPVSSYSA-N 0 0 180.276 1.817 10 30 ADEERN C#CCN[C@@H](C)c1nc(C)cs1 70634186 343511551 /nfs/dbraw/zinc/51/15/51/343511551.db2.gz XJPWYUFMFOWDSG-QMMMGPOBSA-N 0 0 180.276 1.735 10 30 ADEERN CCN[C@@]1(C#N)CC[C@@H](C)C1 70644557 343515303 /nfs/dbraw/zinc/51/53/03/343515303.db2.gz SITDGFOVXNJZFB-BDAKNGLRSA-N 0 0 152.241 1.678 10 30 ADEERN CN[C@]1(C#N)CC[C@H](C)C1 70644547 343515312 /nfs/dbraw/zinc/51/53/12/343515312.db2.gz ROCQEWIARRDRPH-JGVFFNPUSA-N 0 0 138.214 1.288 10 30 ADEERN CC[C@H]1CC[C@@](N)(C#N)C1 70644529 343515349 /nfs/dbraw/zinc/51/53/49/343515349.db2.gz BLWGVIHLGYMFAO-YUMQZZPRSA-N 0 0 138.214 1.418 10 30 ADEERN CN[C@]1(C#N)CC[C@@H](C)C1 70644546 343515354 /nfs/dbraw/zinc/51/53/54/343515354.db2.gz ROCQEWIARRDRPH-HTQZYQBOSA-N 0 0 138.214 1.288 10 30 ADEERN CCN[C@]1(C#N)CC[C@H](C)C1 70644554 343515389 /nfs/dbraw/zinc/51/53/89/343515389.db2.gz SITDGFOVXNJZFB-DTWKUNHWSA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@H]1CC[C@](C#N)(NC)C1 70644545 343515407 /nfs/dbraw/zinc/51/54/07/343515407.db2.gz CGJHXBZZPAMMRK-IUCAKERBSA-N 0 0 152.241 1.678 10 30 ADEERN C[C@@H]1CC[C@](N)(C#N)C1 70644530 343515447 /nfs/dbraw/zinc/51/54/47/343515447.db2.gz BBQHETXKUMTVMK-RNFRBKRXSA-N 0 0 124.187 1.027 10 30 ADEERN CCN[C@]1(C#N)CC[C@@H](C)C1 70644556 343515477 /nfs/dbraw/zinc/51/54/77/343515477.db2.gz SITDGFOVXNJZFB-RKDXNWHRSA-N 0 0 152.241 1.678 10 30 ADEERN CCN[C@@]1(C#N)CC[C@H](C)C1 70644555 343515481 /nfs/dbraw/zinc/51/54/81/343515481.db2.gz SITDGFOVXNJZFB-IUCAKERBSA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@@H]1CC[C@@](N)(C#N)C1 70644528 343515484 /nfs/dbraw/zinc/51/54/84/343515484.db2.gz BLWGVIHLGYMFAO-SFYZADRCSA-N 0 0 138.214 1.418 10 30 ADEERN CN[C@@]1(C#N)CC[C@H](C)C1 70644549 343515494 /nfs/dbraw/zinc/51/54/94/343515494.db2.gz ROCQEWIARRDRPH-YUMQZZPRSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@H]1CC[C@@](N)(C#N)C1 70644533 343515509 /nfs/dbraw/zinc/51/55/09/343515509.db2.gz BBQHETXKUMTVMK-BQBZGAKWSA-N 0 0 124.187 1.027 10 30 ADEERN CN[C@@]1(C#N)CC[C@@H](C)C1 70644548 343515516 /nfs/dbraw/zinc/51/55/16/343515516.db2.gz ROCQEWIARRDRPH-SFYZADRCSA-N 0 0 138.214 1.288 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)(NC)C1 70644542 343515545 /nfs/dbraw/zinc/51/55/45/343515545.db2.gz CGJHXBZZPAMMRK-RKDXNWHRSA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@@H]1CC[C@](N)(C#N)C1 70644526 343515549 /nfs/dbraw/zinc/51/55/49/343515549.db2.gz BLWGVIHLGYMFAO-HTQZYQBOSA-N 0 0 138.214 1.418 10 30 ADEERN CC[C@@H]1CC[C@](C#N)(NC)C1 70644544 343515561 /nfs/dbraw/zinc/51/55/61/343515561.db2.gz CGJHXBZZPAMMRK-BDAKNGLRSA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@H]1CC[C@@](C#N)(NC)C1 70644543 343515583 /nfs/dbraw/zinc/51/55/83/343515583.db2.gz CGJHXBZZPAMMRK-DTWKUNHWSA-N 0 0 152.241 1.678 10 30 ADEERN C[C@@H]1CC[C@@](C#N)(NC2CC2)C1 70644578 343515922 /nfs/dbraw/zinc/51/59/22/343515922.db2.gz ZRRNLVZVNQFSPN-PSASIEDQSA-N 0 0 164.252 1.821 10 30 ADEERN C[C@@H]1CC[C@](C#N)(NC2CC2)C1 70644580 343515953 /nfs/dbraw/zinc/51/59/53/343515953.db2.gz ZRRNLVZVNQFSPN-SCZZXKLOSA-N 0 0 164.252 1.821 10 30 ADEERN CSCC(=O)NCCCCC#N 70650176 343518217 /nfs/dbraw/zinc/51/82/17/343518217.db2.gz GYCGAGZHTPKSQE-UHFFFAOYSA-N 0 0 186.280 1.159 10 30 ADEERN CCO[C@H](C)c1ncc(C#N)c(N)n1 70649560 343518272 /nfs/dbraw/zinc/51/82/72/343518272.db2.gz XJDCVWPGBQUMQR-ZCFIWIBFSA-N 0 0 192.222 1.028 10 30 ADEERN N#CCN(CC1CC1)C1CC1 70650043 343518300 /nfs/dbraw/zinc/51/83/00/343518300.db2.gz BBJYUWKRMJIBKA-UHFFFAOYSA-N 0 0 150.225 1.384 10 30 ADEERN CC[C@@H](C#N)COC 70656384 343520835 /nfs/dbraw/zinc/52/08/35/343520835.db2.gz QCSUOPDMDKWCPO-LURJTMIESA-N 0 0 113.160 1.183 10 30 ADEERN CCO[C@@H](C)c1ncc(C#N)c(N)n1 70649559 343518561 /nfs/dbraw/zinc/51/85/61/343518561.db2.gz XJDCVWPGBQUMQR-LURJTMIESA-N 0 0 192.222 1.028 10 30 ADEERN CSCC(=O)N[C@@H](C#N)C(C)C 70650850 343518879 /nfs/dbraw/zinc/51/88/79/343518879.db2.gz MUFALYBXNYLPIR-ZETCQYMHSA-N 0 0 186.280 1.014 10 30 ADEERN N#C[C@@H](NC(=O)C1CCC1)C1CC1 70650616 343518895 /nfs/dbraw/zinc/51/88/95/343518895.db2.gz JSQHADGRDPQQQK-SECBINFHSA-N 0 0 178.235 1.205 10 30 ADEERN C#CC(C)(C)Nc1nccnc1C#N 70651022 343518992 /nfs/dbraw/zinc/51/89/92/343518992.db2.gz RMHHMCZLTNBLGY-UHFFFAOYSA-N 0 0 186.218 1.172 10 30 ADEERN N#C[C@H](NC(=O)C1CCC1)C1CC1 70650615 343518999 /nfs/dbraw/zinc/51/89/99/343518999.db2.gz JSQHADGRDPQQQK-VIFPVBQESA-N 0 0 178.235 1.205 10 30 ADEERN CSCC(=O)N[C@H](C#N)C(C)C 70650849 343519028 /nfs/dbraw/zinc/51/90/28/343519028.db2.gz MUFALYBXNYLPIR-SSDOTTSWSA-N 0 0 186.280 1.014 10 30 ADEERN N#CC1CCN(CC(F)F)CC1 70651192 343519061 /nfs/dbraw/zinc/51/90/61/343519061.db2.gz NBSCFGCWKSKSKG-UHFFFAOYSA-N 0 0 174.194 1.487 10 30 ADEERN C#CC(C)(C)Nc1ncccc1C#N 70651023 343519096 /nfs/dbraw/zinc/51/90/96/343519096.db2.gz GVHQXLNYLCBLIU-UHFFFAOYSA-N 0 0 185.230 1.777 10 30 ADEERN CC[C@](Cl)(C#N)COC 70657483 343520769 /nfs/dbraw/zinc/52/07/69/343520769.db2.gz YORATQNQHILGHQ-LURJTMIESA-N 0 0 147.605 1.544 10 30 ADEERN CC[C@@]1(COC)CC(=O)C=CO1 70657547 343520771 /nfs/dbraw/zinc/52/07/71/343520771.db2.gz XQCOOUZVNNDKOC-VIFPVBQESA-N 0 0 170.208 1.285 10 30 ADEERN CC[C@]1(COC)CC(=O)C=CO1 70657546 343520939 /nfs/dbraw/zinc/52/09/39/343520939.db2.gz XQCOOUZVNNDKOC-SECBINFHSA-N 0 0 170.208 1.285 10 30 ADEERN CC[C@H](C#N)COC 70656383 343520993 /nfs/dbraw/zinc/52/09/93/343520993.db2.gz QCSUOPDMDKWCPO-ZCFIWIBFSA-N 0 0 113.160 1.183 10 30 ADEERN CC[C@@](Cl)(C#N)COC 70657484 343521015 /nfs/dbraw/zinc/52/10/15/343521015.db2.gz YORATQNQHILGHQ-ZCFIWIBFSA-N 0 0 147.605 1.544 10 30 ADEERN CC(C)[C@H](C)C(=O)N1CCC[C@@H]1C#N 70662149 343521311 /nfs/dbraw/zinc/52/13/11/343521311.db2.gz BAJQECDNLQBZPZ-VHSXEESVSA-N 0 0 194.278 1.793 10 30 ADEERN CC(C)[C@@H](C)C(=O)N1CCC[C@H]1C#N 70662150 343521409 /nfs/dbraw/zinc/52/14/09/343521409.db2.gz BAJQECDNLQBZPZ-ZJUUUORDSA-N 0 0 194.278 1.793 10 30 ADEERN CC(C)(C)CC(=O)N1CCC[C@@H]1C#N 70662162 343521733 /nfs/dbraw/zinc/52/17/33/343521733.db2.gz ZSRAIMVNSYKFLL-SECBINFHSA-N 0 0 194.278 1.937 10 30 ADEERN CC(C)NC(=O)N1CCC[C@H]1C#N 70662217 343521756 /nfs/dbraw/zinc/52/17/56/343521756.db2.gz HOZJYAHFIJYZRN-QMMMGPOBSA-N 0 0 181.239 1.092 10 30 ADEERN N#C[C@@H]1CCCN1C/C=C/Cl 70662289 343521765 /nfs/dbraw/zinc/52/17/65/343521765.db2.gz NQDHSUNMCQRSMP-KHVHVRLGSA-N 0 0 170.643 1.727 10 30 ADEERN CC[C@H](C)N1CCC[C@@H]1C#N 70662432 343521769 /nfs/dbraw/zinc/52/17/69/343521769.db2.gz BPTQHWDTVSVFNO-DTWKUNHWSA-N 0 0 152.241 1.773 10 30 ADEERN N#C[C@@H]1CCCN1C(=O)C1CCC1 70662159 343521797 /nfs/dbraw/zinc/52/17/97/343521797.db2.gz SOEWSIPPXZTNHC-VIFPVBQESA-N 0 0 178.235 1.301 10 30 ADEERN N#C[C@H]1CCCN1Cc1ccncc1 70662322 343521803 /nfs/dbraw/zinc/52/18/03/343521803.db2.gz WNVWIPXZQKPAIH-LLVKDONJSA-N 0 0 187.246 1.570 10 30 ADEERN CCCCN1CCC[C@@H]1C#N 70662276 343521806 /nfs/dbraw/zinc/52/18/06/343521806.db2.gz REIFICDDXHFPHL-SECBINFHSA-N 0 0 152.241 1.774 10 30 ADEERN N#C[C@@H]1CCCN1Cc1ccncc1 70662323 343521814 /nfs/dbraw/zinc/52/18/14/343521814.db2.gz WNVWIPXZQKPAIH-NSHDSACASA-N 0 0 187.246 1.570 10 30 ADEERN CCCNC(=O)N1CCC[C@@H]1C#N 70662218 343521817 /nfs/dbraw/zinc/52/18/17/343521817.db2.gz HJDDKARCWVHPAH-MRVPVSSYSA-N 0 0 181.239 1.094 10 30 ADEERN N#C[C@H]1CCCN1C(=O)c1ccoc1 70662164 343521840 /nfs/dbraw/zinc/52/18/40/343521840.db2.gz ICXQYGWSNNWAEP-SECBINFHSA-N 0 0 190.202 1.408 10 30 ADEERN N#C[C@@H]1CCCN1CC1CCOCC1 70662396 343521843 /nfs/dbraw/zinc/52/18/43/343521843.db2.gz CJGBODBSJTWIRS-NSHDSACASA-N 0 0 194.278 1.401 10 30 ADEERN CCCNC(=O)N1CCC[C@H]1C#N 70662219 343521850 /nfs/dbraw/zinc/52/18/50/343521850.db2.gz HJDDKARCWVHPAH-QMMMGPOBSA-N 0 0 181.239 1.094 10 30 ADEERN CC(C)(C)NC(=O)N1CCC[C@@H]1C#N 70662210 343521886 /nfs/dbraw/zinc/52/18/86/343521886.db2.gz WASWHHTZBGLWMZ-MRVPVSSYSA-N 0 0 195.266 1.482 10 30 ADEERN N#C[C@H]1CCCN1C/C=C/Cl 70662288 343521899 /nfs/dbraw/zinc/52/18/99/343521899.db2.gz NQDHSUNMCQRSMP-BYDTYLDUSA-N 0 0 170.643 1.727 10 30 ADEERN N#C[C@H]1CCCN1C(=O)C1CCC1 70662158 343521904 /nfs/dbraw/zinc/52/19/04/343521904.db2.gz SOEWSIPPXZTNHC-SECBINFHSA-N 0 0 178.235 1.301 10 30 ADEERN N#C[C@H]1CCCN1CC1CCOCC1 70662395 343521913 /nfs/dbraw/zinc/52/19/13/343521913.db2.gz CJGBODBSJTWIRS-LLVKDONJSA-N 0 0 194.278 1.401 10 30 ADEERN C=C(Cl)CN1CCC[C@@H]1C#N 70662359 343521921 /nfs/dbraw/zinc/52/19/21/343521921.db2.gz RNRZGXXPKUUIFZ-MRVPVSSYSA-N 0 0 170.643 1.727 10 30 ADEERN CCC(C)(C)C(=O)N1CCC[C@@H]1C#N 70662176 343521924 /nfs/dbraw/zinc/52/19/24/343521924.db2.gz OWIRGADWUFYQQQ-SECBINFHSA-N 0 0 194.278 1.937 10 30 ADEERN CCC(C)(C)C(=O)N1CCC[C@H]1C#N 70662177 343521929 /nfs/dbraw/zinc/52/19/29/343521929.db2.gz OWIRGADWUFYQQQ-VIFPVBQESA-N 0 0 194.278 1.937 10 30 ADEERN N#C[C@@H]1CCCN1C(=O)c1ccoc1 70662165 343521948 /nfs/dbraw/zinc/52/19/48/343521948.db2.gz ICXQYGWSNNWAEP-VIFPVBQESA-N 0 0 190.202 1.408 10 30 ADEERN CC(C)=CCN1CCC[C@H]1C#N 70662327 343521951 /nfs/dbraw/zinc/52/19/51/343521951.db2.gz CUTFWWPSCCBUQA-JTQLQIEISA-N 0 0 164.252 1.941 10 30 ADEERN CC(C)NC(=O)N1CCC[C@@H]1C#N 70662216 343521959 /nfs/dbraw/zinc/52/19/59/343521959.db2.gz HOZJYAHFIJYZRN-MRVPVSSYSA-N 0 0 181.239 1.092 10 30 ADEERN CC[C@H](C#N)N1CCC[C@@H]1C#N 70662370 343521961 /nfs/dbraw/zinc/52/19/61/343521961.db2.gz MJQZTJXDJZDMPE-RKDXNWHRSA-N 0 0 163.224 1.277 10 30 ADEERN CC(C)OC(=O)N1CCC[C@H]1C#N 70662215 343521968 /nfs/dbraw/zinc/52/19/68/343521968.db2.gz XZXYZIUIVSBCEW-QMMMGPOBSA-N 0 0 182.223 1.519 10 30 ADEERN N#C[C@@H]1CCCN1C(=O)CC1CC1 70662209 343521971 /nfs/dbraw/zinc/52/19/71/343521971.db2.gz ZAOLICNCZBWURL-VIFPVBQESA-N 0 0 178.235 1.301 10 30 ADEERN CCCCN1CCC[C@H]1C#N 70662277 343521975 /nfs/dbraw/zinc/52/19/75/343521975.db2.gz REIFICDDXHFPHL-VIFPVBQESA-N 0 0 152.241 1.774 10 30 ADEERN CC(C)(C)NC(=O)N1CCC[C@H]1C#N 70662211 343522004 /nfs/dbraw/zinc/52/20/04/343522004.db2.gz WASWHHTZBGLWMZ-QMMMGPOBSA-N 0 0 195.266 1.482 10 30 ADEERN CC(C)[C@H](C)C(=O)N1CCC[C@H]1C#N 70662151 343522011 /nfs/dbraw/zinc/52/20/11/343522011.db2.gz BAJQECDNLQBZPZ-UWVGGRQHSA-N 0 0 194.278 1.793 10 30 ADEERN CC[C@@H](C)N1CCC[C@@H]1C#N 70662431 343522017 /nfs/dbraw/zinc/52/20/17/343522017.db2.gz BPTQHWDTVSVFNO-RKDXNWHRSA-N 0 0 152.241 1.773 10 30 ADEERN CC(C)(C)CC(=O)N1CCC[C@H]1C#N 70662163 343522047 /nfs/dbraw/zinc/52/20/47/343522047.db2.gz ZSRAIMVNSYKFLL-VIFPVBQESA-N 0 0 194.278 1.937 10 30 ADEERN C=C(Cl)CN1CCC[C@H]1C#N 70662360 343522055 /nfs/dbraw/zinc/52/20/55/343522055.db2.gz RNRZGXXPKUUIFZ-QMMMGPOBSA-N 0 0 170.643 1.727 10 30 ADEERN CC(C)=CCN1CCC[C@@H]1C#N 70662326 343522063 /nfs/dbraw/zinc/52/20/63/343522063.db2.gz CUTFWWPSCCBUQA-SNVBAGLBSA-N 0 0 164.252 1.941 10 30 ADEERN N#CCCCN1CCC[C@@H]1C#N 70662477 343522245 /nfs/dbraw/zinc/52/22/45/343522245.db2.gz KFQIOQOJLGRCNV-SECBINFHSA-N 0 0 163.224 1.278 10 30 ADEERN N#CCCCN1CCC[C@H]1C#N 70662478 343522258 /nfs/dbraw/zinc/52/22/58/343522258.db2.gz KFQIOQOJLGRCNV-VIFPVBQESA-N 0 0 163.224 1.278 10 30 ADEERN C=C[C@H](C)N1CCC[C@H](C#N)C1 70663242 343522565 /nfs/dbraw/zinc/52/25/65/343522565.db2.gz ULFFMPIEPXRLCU-VHSXEESVSA-N 0 0 164.252 1.796 10 30 ADEERN CCOC(=O)N1CCC[C@@H](C#N)C1 70663211 343522607 /nfs/dbraw/zinc/52/26/07/343522607.db2.gz UFVLLGCNWHBQGK-QMMMGPOBSA-N 0 0 182.223 1.378 10 30 ADEERN N#C[C@H]1CCCN(CC(F)F)C1 70663364 343522610 /nfs/dbraw/zinc/52/26/10/343522610.db2.gz PRMGJKGEVVOXMB-SSDOTTSWSA-N 0 0 174.194 1.487 10 30 ADEERN CCOC(=O)N1CCC[C@H](C#N)C1 70663210 343522681 /nfs/dbraw/zinc/52/26/81/343522681.db2.gz UFVLLGCNWHBQGK-MRVPVSSYSA-N 0 0 182.223 1.378 10 30 ADEERN N#C[C@@H]1CCCN(CC(F)F)C1 70663365 343522719 /nfs/dbraw/zinc/52/27/19/343522719.db2.gz PRMGJKGEVVOXMB-ZETCQYMHSA-N 0 0 174.194 1.487 10 30 ADEERN CSCC(=O)N1CCC[C@@H](C#N)C1 70663187 343522748 /nfs/dbraw/zinc/52/27/48/343522748.db2.gz XMUIAYKHKXJJGA-QMMMGPOBSA-N 0 0 198.291 1.112 10 30 ADEERN CSCC(=O)N1CCC[C@H](C#N)C1 70663186 343522756 /nfs/dbraw/zinc/52/27/56/343522756.db2.gz XMUIAYKHKXJJGA-MRVPVSSYSA-N 0 0 198.291 1.112 10 30 ADEERN C=C[C@@H](C)N1CCC[C@H](C#N)C1 70663243 343522821 /nfs/dbraw/zinc/52/28/21/343522821.db2.gz ULFFMPIEPXRLCU-NXEZZACHSA-N 0 0 164.252 1.796 10 30 ADEERN C#CCC[C@H]1CC[C@H](O)C1 70772658 343531234 /nfs/dbraw/zinc/53/12/34/343531234.db2.gz UOJFTCLGNHFIDV-IUCAKERBSA-N 0 0 138.210 1.561 10 30 ADEERN CC(C)OC(=O)N1CCC(C#N)CC1 70663867 343523023 /nfs/dbraw/zinc/52/30/23/343523023.db2.gz NIFSHSZHZNASEW-UHFFFAOYSA-N 0 0 196.250 1.767 10 30 ADEERN CC[C@@H](C#N)N1CCC(C#N)CC1 70663915 343523025 /nfs/dbraw/zinc/52/30/25/343523025.db2.gz JXHULBPVCSUHDM-JTQLQIEISA-N 0 0 177.251 1.524 10 30 ADEERN CC[C@H](C#N)N1CCC(C#N)CC1 70663916 343523077 /nfs/dbraw/zinc/52/30/77/343523077.db2.gz JXHULBPVCSUHDM-SNVBAGLBSA-N 0 0 177.251 1.524 10 30 ADEERN C=C[C@@H](C)n1ccc(C)n1 70687701 343525198 /nfs/dbraw/zinc/52/51/98/343525198.db2.gz YUJSRFPDORVACK-MRVPVSSYSA-N 0 0 136.198 1.939 10 30 ADEERN C=C[C@H](C)n1ccc(C)n1 70687696 343525073 /nfs/dbraw/zinc/52/50/73/343525073.db2.gz YUJSRFPDORVACK-QMMMGPOBSA-N 0 0 136.198 1.939 10 30 ADEERN C=C(C)Cn1ccc(C)n1 70687646 343525158 /nfs/dbraw/zinc/52/51/58/343525158.db2.gz FZFPGPDNGYKVAY-UHFFFAOYSA-N 0 0 136.198 1.768 10 30 ADEERN C#CCCn1nccc1C 70685960 343525332 /nfs/dbraw/zinc/52/53/32/343525332.db2.gz UQIOICTZJUOZLG-UHFFFAOYSA-N 0 0 134.182 1.215 10 30 ADEERN CC#CCn1ccc(C)n1 70687998 343525348 /nfs/dbraw/zinc/52/53/48/343525348.db2.gz RFSJJQVWPAEPID-UHFFFAOYSA-N 0 0 134.182 1.215 10 30 ADEERN C=CCCn1nccc1C 70688450 343525547 /nfs/dbraw/zinc/52/55/47/343525547.db2.gz QYFHPOWENUVWEY-UHFFFAOYSA-N 0 0 136.198 1.768 10 30 ADEERN CC#CCn1nccc1C 70688337 343525554 /nfs/dbraw/zinc/52/55/54/343525554.db2.gz ZFOBTFDJSUKGBW-UHFFFAOYSA-N 0 0 134.182 1.215 10 30 ADEERN C=C(Cl)Cn1nccc1C 70688359 343525718 /nfs/dbraw/zinc/52/57/18/343525718.db2.gz SQPZFXHUOFPPRB-UHFFFAOYSA-N 0 0 156.616 1.944 10 30 ADEERN Cc1nn(CCC=O)cc1Cl 70703900 343526237 /nfs/dbraw/zinc/52/62/37/343526237.db2.gz SUEPBALAWMJOMU-UHFFFAOYSA-N 0 0 172.615 1.434 10 30 ADEERN Cc1c(Cl)cnn1CC=O 70703948 343526019 /nfs/dbraw/zinc/52/60/19/343526019.db2.gz GCZPRWMOTDHKEL-UHFFFAOYSA-N 0 0 158.588 1.044 10 30 ADEERN C#CCn1cc(Cl)c(C)n1 70704099 343526021 /nfs/dbraw/zinc/52/60/21/343526021.db2.gz BCXJNSOWDSRAAY-UHFFFAOYSA-N 0 0 154.600 1.478 10 30 ADEERN Cc1c(Cl)cnn1CCC=O 70703940 343526231 /nfs/dbraw/zinc/52/62/31/343526231.db2.gz SOYFMLIYANPRGP-UHFFFAOYSA-N 0 0 172.615 1.434 10 30 ADEERN C#CCn1ncc(Cl)c1C 70704101 343526251 /nfs/dbraw/zinc/52/62/51/343526251.db2.gz VFLXDULTKCHJIB-UHFFFAOYSA-N 0 0 154.600 1.478 10 30 ADEERN Cc1nn(CC=O)cc1Cl 70703912 343526275 /nfs/dbraw/zinc/52/62/75/343526275.db2.gz HSVLZUNTOKKOPZ-UHFFFAOYSA-N 0 0 158.588 1.044 10 30 ADEERN N#CCN(C1CCCC1)[C@H]1CCOC1 70714997 343526906 /nfs/dbraw/zinc/52/69/06/343526906.db2.gz IKXZTEOWAKLVHH-NSHDSACASA-N 0 0 194.278 1.543 10 30 ADEERN N#CCN(C1CCCC1)[C@@H]1CCOC1 70714996 343526972 /nfs/dbraw/zinc/52/69/72/343526972.db2.gz IKXZTEOWAKLVHH-LLVKDONJSA-N 0 0 194.278 1.543 10 30 ADEERN C#CC[C@H]1CCCC(=O)C1 70737944 343527146 /nfs/dbraw/zinc/52/71/46/343527146.db2.gz DGMLFWBBVUHWDM-QMMMGPOBSA-N 0 0 136.194 1.769 10 30 ADEERN C[C@H](C#N)N(CC1CC1)C1CC1 70736542 343527250 /nfs/dbraw/zinc/52/72/50/343527250.db2.gz GFAFIANAIPKOQY-MRVPVSSYSA-N 0 0 164.252 1.773 10 30 ADEERN C[C@@H](C#N)N(CC1CC1)C1CC1 70736541 343527262 /nfs/dbraw/zinc/52/72/62/343527262.db2.gz GFAFIANAIPKOQY-QMMMGPOBSA-N 0 0 164.252 1.773 10 30 ADEERN C#CC[C@@H]1CCCC(=O)C1 70737943 343527390 /nfs/dbraw/zinc/52/73/90/343527390.db2.gz DGMLFWBBVUHWDM-MRVPVSSYSA-N 0 0 136.194 1.769 10 30 ADEERN C#CC[C@@H]1CCC(=O)C1 70738023 343527613 /nfs/dbraw/zinc/52/76/13/343527613.db2.gz FAHHBAYXVSXXSU-SSDOTTSWSA-N 0 0 122.167 1.379 10 30 ADEERN C#CC[C@H]1CCC(=O)C1 70738024 343527676 /nfs/dbraw/zinc/52/76/76/343527676.db2.gz FAHHBAYXVSXXSU-ZETCQYMHSA-N 0 0 122.167 1.379 10 30 ADEERN CC#CC[C@@H]1CCC(=O)C1 70738210 343527688 /nfs/dbraw/zinc/52/76/88/343527688.db2.gz NQSRYIDNZGUPMT-MRVPVSSYSA-N 0 0 136.194 1.769 10 30 ADEERN CC#CC[C@H]1CCC(=O)C1 70738212 343527867 /nfs/dbraw/zinc/52/78/67/343527867.db2.gz NQSRYIDNZGUPMT-QMMMGPOBSA-N 0 0 136.194 1.769 10 30 ADEERN C#CCC[C@@]1(O)CC[C@@H](C)C1 70764470 343529051 /nfs/dbraw/zinc/52/90/51/343529051.db2.gz SWTANTGMRBCAIP-NXEZZACHSA-N 0 0 152.237 1.951 10 30 ADEERN C#CCC[C@]1(O)CC[C@@H](C)C1 70764472 343529205 /nfs/dbraw/zinc/52/92/05/343529205.db2.gz SWTANTGMRBCAIP-ZJUUUORDSA-N 0 0 152.237 1.951 10 30 ADEERN C#CCC[C@@]1(O)CC[C@H](C)C1 70764471 343529217 /nfs/dbraw/zinc/52/92/17/343529217.db2.gz SWTANTGMRBCAIP-VHSXEESVSA-N 0 0 152.237 1.951 10 30 ADEERN C[C@@H]1CC[C@](C#N)(N(C)C)C1 70766175 343529506 /nfs/dbraw/zinc/52/95/06/343529506.db2.gz IYGJXJOBTDWCED-BDAKNGLRSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@H]1CC[C@@](C#N)(N(C)C)C1 70766174 343529558 /nfs/dbraw/zinc/52/95/58/343529558.db2.gz IYGJXJOBTDWCED-DTWKUNHWSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@@H]1CC[C@@](C#N)(N(C)C)C1 70766172 343529605 /nfs/dbraw/zinc/52/96/05/343529605.db2.gz IYGJXJOBTDWCED-RKDXNWHRSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@H]1CC[C@](C#N)(N(C)C)C1 70766178 343529667 /nfs/dbraw/zinc/52/96/67/343529667.db2.gz IYGJXJOBTDWCED-IUCAKERBSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@@H]1CC[C@@](C#N)(N2CCOCC2)C1 70766255 343529816 /nfs/dbraw/zinc/52/98/16/343529816.db2.gz GOAUBMUKLJHFOG-GHMZBOCLSA-N 0 0 194.278 1.401 10 30 ADEERN C[C@H]1CC[C@](C#N)(N2CCOCC2)C1 70766263 343529823 /nfs/dbraw/zinc/52/98/23/343529823.db2.gz GOAUBMUKLJHFOG-QWRGUYRKSA-N 0 0 194.278 1.401 10 30 ADEERN CC[C@H]1CC[C@@]2(CO2)C1 70767333 343529829 /nfs/dbraw/zinc/52/98/29/343529829.db2.gz NZHDTVOSROWAIE-YUMQZZPRSA-N 0 0 126.199 1.966 10 30 ADEERN C[C@@H]1CC[C@](C#N)(N2CCOCC2)C1 70766261 343529856 /nfs/dbraw/zinc/52/98/56/343529856.db2.gz GOAUBMUKLJHFOG-MNOVXSKESA-N 0 0 194.278 1.401 10 30 ADEERN CC[C@@H]1CC[C@@]2(CO2)C1 70767330 343529866 /nfs/dbraw/zinc/52/98/66/343529866.db2.gz NZHDTVOSROWAIE-SFYZADRCSA-N 0 0 126.199 1.966 10 30 ADEERN C[C@H]1CC[C@@](C#N)(N2CCOCC2)C1 70766259 343529915 /nfs/dbraw/zinc/52/99/15/343529915.db2.gz GOAUBMUKLJHFOG-WDEREUQCSA-N 0 0 194.278 1.401 10 30 ADEERN CC[C@H]1CC[C@]2(CO2)C1 70767327 343530026 /nfs/dbraw/zinc/53/00/26/343530026.db2.gz NZHDTVOSROWAIE-JGVFFNPUSA-N 0 0 126.199 1.966 10 30 ADEERN CC[C@@H]1CC[C@]2(CO2)C1 70767324 343530056 /nfs/dbraw/zinc/53/00/56/343530056.db2.gz NZHDTVOSROWAIE-HTQZYQBOSA-N 0 0 126.199 1.966 10 30 ADEERN CC#CC[C@H]1CC[C@@H](O)C1 70770961 343530661 /nfs/dbraw/zinc/53/06/61/343530661.db2.gz ZNOXRTRJXVVARW-DTWKUNHWSA-N 0 0 138.210 1.561 10 30 ADEERN CC#CC[C@H]1CC[C@H](O)C1 70770955 343530696 /nfs/dbraw/zinc/53/06/96/343530696.db2.gz ZNOXRTRJXVVARW-IUCAKERBSA-N 0 0 138.210 1.561 10 30 ADEERN C#CCCCC[C@H](C)O 70770832 343530710 /nfs/dbraw/zinc/53/07/10/343530710.db2.gz YAUCGNOJRISZRH-QMMMGPOBSA-N 0 0 126.199 1.561 10 30 ADEERN C#CCCCC[C@@H](C)O 70770834 343530714 /nfs/dbraw/zinc/53/07/14/343530714.db2.gz YAUCGNOJRISZRH-MRVPVSSYSA-N 0 0 126.199 1.561 10 30 ADEERN CC#CC[C@@H]1CC[C@@H](O)C1 70770958 343530818 /nfs/dbraw/zinc/53/08/18/343530818.db2.gz ZNOXRTRJXVVARW-RKDXNWHRSA-N 0 0 138.210 1.561 10 30 ADEERN CC#CC[C@@H]1CC[C@H](O)C1 70770951 343530833 /nfs/dbraw/zinc/53/08/33/343530833.db2.gz ZNOXRTRJXVVARW-BDAKNGLRSA-N 0 0 138.210 1.561 10 30 ADEERN C#CCC[C@H]1CC[C@@H](O)C1 70772666 343531187 /nfs/dbraw/zinc/53/11/87/343531187.db2.gz UOJFTCLGNHFIDV-DTWKUNHWSA-N 0 0 138.210 1.561 10 30 ADEERN C#CCC[C@@H]1CC[C@@H](O)C1 70772663 343531194 /nfs/dbraw/zinc/53/11/94/343531194.db2.gz UOJFTCLGNHFIDV-RKDXNWHRSA-N 0 0 138.210 1.561 10 30 ADEERN C#CCC[C@@H]1CC[C@H](O)C1 70772653 343531232 /nfs/dbraw/zinc/53/12/32/343531232.db2.gz UOJFTCLGNHFIDV-BDAKNGLRSA-N 0 0 138.210 1.561 10 30 ADEERN C#CCCCC[C@@H](O)CC 70777569 343531788 /nfs/dbraw/zinc/53/17/88/343531788.db2.gz ORTPQNXORFIZBB-VIFPVBQESA-N 0 0 140.226 1.951 10 30 ADEERN C#CCCCC[C@H](O)CC 70777575 343531806 /nfs/dbraw/zinc/53/18/06/343531806.db2.gz ORTPQNXORFIZBB-SECBINFHSA-N 0 0 140.226 1.951 10 30 ADEERN C#CCOc1nnc(Cl)c(C)c1C 70820633 343533217 /nfs/dbraw/zinc/53/32/17/343533217.db2.gz YYWDJFLTLFMSEQ-UHFFFAOYSA-N 0 0 196.637 1.759 10 30 ADEERN N#C[C@H](N)COc1cc(F)ccc1F 70820147 343533252 /nfs/dbraw/zinc/53/32/52/343533252.db2.gz GUVIVDNUYFGPLS-ZETCQYMHSA-N 0 0 198.172 1.194 10 30 ADEERN O=CCOc1cc(F)ccc1F 70820074 343533489 /nfs/dbraw/zinc/53/34/89/343533489.db2.gz MPIOQROHZQNFBB-UHFFFAOYSA-N 0 0 172.130 1.543 10 30 ADEERN C#CCC(=O)[C@H](C)OCC 70827398 343534284 /nfs/dbraw/zinc/53/42/84/343534284.db2.gz BNCLDXQELQCJLY-ZETCQYMHSA-N 0 0 140.182 1.004 10 30 ADEERN C#CCC(=O)[C@@H](C)OCC 70827400 343534499 /nfs/dbraw/zinc/53/44/99/343534499.db2.gz BNCLDXQELQCJLY-SSDOTTSWSA-N 0 0 140.182 1.004 10 30 ADEERN C[C@H]1CCC[C@H]1NCC#N 70830984 343534837 /nfs/dbraw/zinc/53/48/37/343534837.db2.gz WSAKYBUDTGIJPI-JGVFFNPUSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H]1CCC[C@H]1NCC#N 70830982 343534896 /nfs/dbraw/zinc/53/48/96/343534896.db2.gz WSAKYBUDTGIJPI-HTQZYQBOSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H]1CCC[C@@H]1NCC#N 70830975 343534927 /nfs/dbraw/zinc/53/49/27/343534927.db2.gz WSAKYBUDTGIJPI-SFYZADRCSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@H]1CCC[C@@H]1NCC#N 70830977 343534943 /nfs/dbraw/zinc/53/49/43/343534943.db2.gz WSAKYBUDTGIJPI-YUMQZZPRSA-N 0 0 138.214 1.288 10 30 ADEERN COC(=O)C#CCc1ccccc1C 70834938 343535486 /nfs/dbraw/zinc/53/54/86/343535486.db2.gz FOFMLWDZOYLCSL-UHFFFAOYSA-N 0 0 188.226 1.714 10 30 ADEERN COC(=O)C#Cc1cccc(F)c1F 70835200 343535497 /nfs/dbraw/zinc/53/54/97/343535497.db2.gz IVOLRLQEHACZNX-UHFFFAOYSA-N 0 0 196.152 1.489 10 30 ADEERN COC(=O)C#Cc1ccc(C)c(C)c1 70835135 343535501 /nfs/dbraw/zinc/53/55/01/343535501.db2.gz XVNKFTKSJLIBOF-UHFFFAOYSA-N 0 0 188.226 1.828 10 30 ADEERN COC(=O)C#Cc1ccccc1OC 70835321 343535705 /nfs/dbraw/zinc/53/57/05/343535705.db2.gz GAILREFEWIRTQV-UHFFFAOYSA-N 0 0 190.198 1.220 10 30 ADEERN COC(=O)C#CCc1ccc(F)cc1 70835165 343535522 /nfs/dbraw/zinc/53/55/22/343535522.db2.gz BGFTZBVPPZYNCR-UHFFFAOYSA-N 0 0 192.189 1.545 10 30 ADEERN COC(=O)C#CCc1ccccc1F 70834977 343535536 /nfs/dbraw/zinc/53/55/36/343535536.db2.gz GIPFSSRUFHRVRD-UHFFFAOYSA-N 0 0 192.189 1.545 10 30 ADEERN COC(=O)C#C[C@@H](C)C(C)C 70835298 343535540 /nfs/dbraw/zinc/53/55/40/343535540.db2.gz HPIKEMDGKMEGMY-MRVPVSSYSA-N 0 0 154.209 1.455 10 30 ADEERN COC(=O)C#Cc1cc(C)ccc1C 70835222 343535554 /nfs/dbraw/zinc/53/55/54/343535554.db2.gz YVOBXBORSMPPCW-UHFFFAOYSA-N 0 0 188.226 1.828 10 30 ADEERN COC(=O)C#C[C@H](C)C(C)C 70835294 343535563 /nfs/dbraw/zinc/53/55/63/343535563.db2.gz HPIKEMDGKMEGMY-QMMMGPOBSA-N 0 0 154.209 1.455 10 30 ADEERN COC(=O)C#Cc1cccc(C)c1C 70835236 343535611 /nfs/dbraw/zinc/53/56/11/343535611.db2.gz OZNKNINSXDQXNC-UHFFFAOYSA-N 0 0 188.226 1.828 10 30 ADEERN COC(=O)C#Cc1cc(F)ccc1F 70835410 343535636 /nfs/dbraw/zinc/53/56/36/343535636.db2.gz XINYJDUIUJONNZ-UHFFFAOYSA-N 0 0 196.152 1.489 10 30 ADEERN COC(=O)C#Cc1ccoc1C 70835325 343535641 /nfs/dbraw/zinc/53/56/41/343535641.db2.gz BWHNIYYNVYIKQX-UHFFFAOYSA-N 0 0 164.160 1.113 10 30 ADEERN COC(=O)C#Cc1ccc(Cl)cn1 70835035 343535652 /nfs/dbraw/zinc/53/56/52/343535652.db2.gz AXHVKDNDTKSWPN-UHFFFAOYSA-N 0 0 195.605 1.260 10 30 ADEERN COC(=O)C#Cc1ccc(C)o1 70835000 343535661 /nfs/dbraw/zinc/53/56/61/343535661.db2.gz MGHXNJFKQFEWLO-UHFFFAOYSA-N 0 0 164.160 1.113 10 30 ADEERN COC(=O)C#Cc1ccc(C)c(F)c1 70834986 343535681 /nfs/dbraw/zinc/53/56/81/343535681.db2.gz NEOUJXXAAVCVNV-UHFFFAOYSA-N 0 0 192.189 1.659 10 30 ADEERN COC(=O)C#Cc1ccc(C)cc1C 70835380 343535694 /nfs/dbraw/zinc/53/56/94/343535694.db2.gz AVBDESMHZIBWRW-UHFFFAOYSA-N 0 0 188.226 1.828 10 30 ADEERN COC(=O)C#CCc1ccc(C)cc1 70835273 343535708 /nfs/dbraw/zinc/53/57/08/343535708.db2.gz YEBZTMZTYVNAGC-UHFFFAOYSA-N 0 0 188.226 1.714 10 30 ADEERN COC(=O)C#CCC[C@H]1CCCCO1 70835021 343535720 /nfs/dbraw/zinc/53/57/20/343535720.db2.gz QZKSCUYSOUFJKN-JTQLQIEISA-N 0 0 196.246 1.512 10 30 ADEERN COC(=O)C#CCc1cccc(C)c1 70835362 343535729 /nfs/dbraw/zinc/53/57/29/343535729.db2.gz QFRJYWCRQAVDKP-UHFFFAOYSA-N 0 0 188.226 1.714 10 30 ADEERN COC(=O)C#CCC[C@@H]1CCCCO1 70835018 343535764 /nfs/dbraw/zinc/53/57/64/343535764.db2.gz QZKSCUYSOUFJKN-SNVBAGLBSA-N 0 0 196.246 1.512 10 30 ADEERN COC(=O)C#CCc1cccs1 70835385 343535771 /nfs/dbraw/zinc/53/57/71/343535771.db2.gz UPYWLMSLIAIVRF-UHFFFAOYSA-N 0 0 180.228 1.467 10 30 ADEERN COC(=O)C#Cc1cc(C)oc1C 70835173 343535773 /nfs/dbraw/zinc/53/57/73/343535773.db2.gz RGUVYMVTIMVLSO-UHFFFAOYSA-N 0 0 178.187 1.421 10 30 ADEERN CCc1ccc(C#CC(=O)OC)cc1 70835442 343535774 /nfs/dbraw/zinc/53/57/74/343535774.db2.gz BQISTULCRSZVKA-UHFFFAOYSA-N 0 0 188.226 1.774 10 30 ADEERN COC(=O)C#Cc1ccc(F)c(C)c1 70835433 343535797 /nfs/dbraw/zinc/53/57/97/343535797.db2.gz LUQJVBFSHSSNHX-UHFFFAOYSA-N 0 0 192.189 1.659 10 30 ADEERN COC(=O)C#Cc1ccc(C)nc1C 70835359 343535799 /nfs/dbraw/zinc/53/57/99/343535799.db2.gz OBYVNPQNNMKLNJ-UHFFFAOYSA-N 0 0 189.214 1.223 10 30 ADEERN COC(=O)C#Cc1cc(F)cc(F)c1 70835053 343535804 /nfs/dbraw/zinc/53/58/04/343535804.db2.gz XGKGOGDCTLJUBQ-UHFFFAOYSA-N 0 0 196.152 1.489 10 30 ADEERN COC(=O)C#Cc1cc(F)ccc1C 70835533 343535900 /nfs/dbraw/zinc/53/59/00/343535900.db2.gz RGNRRSDRNZHOHA-UHFFFAOYSA-N 0 0 192.189 1.659 10 30 ADEERN C[C@@H](O)c1csc(CC#N)n1 70843886 343537747 /nfs/dbraw/zinc/53/77/47/343537747.db2.gz XYYRDIOCQROXCJ-RXMQYKEDSA-N 0 0 168.221 1.262 10 30 ADEERN C[C@H](O)c1csc(CC#N)n1 70843877 343537782 /nfs/dbraw/zinc/53/77/82/343537782.db2.gz XYYRDIOCQROXCJ-YFKPBYRVSA-N 0 0 168.221 1.262 10 30 ADEERN COCCN(CC=C(C)C)CCC#N 70845813 343537791 /nfs/dbraw/zinc/53/77/91/343537791.db2.gz IEHZSCVUPQYEBL-UHFFFAOYSA-N 0 0 196.294 1.815 10 30 ADEERN Cc1cccnc1CNCC#N 70908791 343541385 /nfs/dbraw/zinc/54/13/85/343541385.db2.gz TUWKXRPQNJLKPF-UHFFFAOYSA-N 0 0 161.208 1.003 10 30 ADEERN Cc1sc(=O)n(CCCC#N)c1C 70915139 343541766 /nfs/dbraw/zinc/54/17/66/343541766.db2.gz ULSQCVZPGGDXRV-UHFFFAOYSA-N 0 0 196.275 1.830 10 30 ADEERN C[C@@H](C#N)Cn1ccsc1=O 70914484 343541821 /nfs/dbraw/zinc/54/18/21/343541821.db2.gz LXCGWICGLQLXHR-LURJTMIESA-N 0 0 168.221 1.069 10 30 ADEERN Cc1sc(=O)n(C[C@@H](C)C#N)c1C 70915147 343541856 /nfs/dbraw/zinc/54/18/56/343541856.db2.gz COPAUGIIDNCEBZ-LURJTMIESA-N 0 0 196.275 1.686 10 30 ADEERN C[C@H](C#N)Cn1ccsc1=O 70914482 343541974 /nfs/dbraw/zinc/54/19/74/343541974.db2.gz LXCGWICGLQLXHR-ZCFIWIBFSA-N 0 0 168.221 1.069 10 30 ADEERN Cc1sc(=O)n(CC#N)c1C 70915134 343541979 /nfs/dbraw/zinc/54/19/79/343541979.db2.gz RCSCXHOCRJFWGM-UHFFFAOYSA-N 0 0 168.221 1.050 10 30 ADEERN Cc1sc(=O)n(C[C@H](C)C#N)c1C 70915152 343542074 /nfs/dbraw/zinc/54/20/74/343542074.db2.gz COPAUGIIDNCEBZ-ZCFIWIBFSA-N 0 0 196.275 1.686 10 30 ADEERN N#Cc1cnc(N2CCCCC2)cn1 70942958 343542325 /nfs/dbraw/zinc/54/23/25/343542325.db2.gz GHQSIBMTRFJFDH-UHFFFAOYSA-N 0 0 188.234 1.339 10 30 ADEERN N#Cc1cnc(Oc2cccnc2)cn1 70943122 343542569 /nfs/dbraw/zinc/54/25/69/343542569.db2.gz PMZSMICUXXHATB-UHFFFAOYSA-N 0 0 198.185 1.536 10 30 ADEERN CC#CCOc1ccc(C)cc1CO 70956093 343544520 /nfs/dbraw/zinc/54/45/20/343544520.db2.gz CZGSJSHNMDSTKT-UHFFFAOYSA-N 0 0 190.242 1.889 10 30 ADEERN N#Cc1ccccc1N[C@H]1CCOC1 70963919 343545138 /nfs/dbraw/zinc/54/51/38/343545138.db2.gz PZNPHABEAYQKTB-JTQLQIEISA-N 0 0 188.230 1.759 10 30 ADEERN N#Cc1ccccc1N[C@@H]1CCOC1 70963916 343545391 /nfs/dbraw/zinc/54/53/91/343545391.db2.gz PZNPHABEAYQKTB-SNVBAGLBSA-N 0 0 188.230 1.759 10 30 ADEERN N#C[C@@]1(Nc2ccccc2)CCOC1 70971131 343546115 /nfs/dbraw/zinc/54/61/15/343546115.db2.gz QQARNHOESSTULU-NSHDSACASA-N 0 0 188.230 1.781 10 30 ADEERN N#C[C@]1(NC2CCCC2)CCOC1 70992741 343546179 /nfs/dbraw/zinc/54/61/79/343546179.db2.gz ALVWQHOJPZQADX-SNVBAGLBSA-N 0 0 180.251 1.201 10 30 ADEERN N#C[C@@]1(NC2CCCC2)CCOC1 70992739 343546467 /nfs/dbraw/zinc/54/64/67/343546467.db2.gz ALVWQHOJPZQADX-JTQLQIEISA-N 0 0 180.251 1.201 10 30 ADEERN N#C[C@]1(Nc2ccccc2)CCOC1 70971134 343546470 /nfs/dbraw/zinc/54/64/70/343546470.db2.gz QQARNHOESSTULU-LLVKDONJSA-N 0 0 188.230 1.781 10 30 ADEERN C/C=C/CN1CCN([C@@H](C)C#N)CC1 70995221 343546596 /nfs/dbraw/zinc/54/65/96/343546596.db2.gz GXQPJBDAKDSGRW-UFFNRZRYSA-N 0 0 193.294 1.092 10 30 ADEERN CCN(CC)[C@@]1(C#N)CCOC1 70993266 343546713 /nfs/dbraw/zinc/54/67/13/343546713.db2.gz FARNIYCEUHFTTK-SECBINFHSA-N 0 0 168.240 1.011 10 30 ADEERN CCN(CC)[C@]1(C#N)CCOC1 70993265 343546827 /nfs/dbraw/zinc/54/68/27/343546827.db2.gz FARNIYCEUHFTTK-VIFPVBQESA-N 0 0 168.240 1.011 10 30 ADEERN C=C(C)CN1CCN([C@H](C)C#N)CC1 70995301 343546889 /nfs/dbraw/zinc/54/68/89/343546889.db2.gz AGFWNMVMGALANC-LLVKDONJSA-N 0 0 193.294 1.092 10 30 ADEERN C=C(C)CN1CCN([C@@H](C)C#N)CC1 70995299 343546917 /nfs/dbraw/zinc/54/69/17/343546917.db2.gz AGFWNMVMGALANC-NSHDSACASA-N 0 0 193.294 1.092 10 30 ADEERN C/C=C/CN1CCN([C@H](C)C#N)CC1 70995223 343546999 /nfs/dbraw/zinc/54/69/99/343546999.db2.gz GXQPJBDAKDSGRW-PGLGOXFNSA-N 0 0 193.294 1.092 10 30 ADEERN C#CCCC(=O)C1CC1 71002937 343547614 /nfs/dbraw/zinc/54/76/14/343547614.db2.gz YXGLRENLJHKKDR-UHFFFAOYSA-N 0 0 122.167 1.379 10 30 ADEERN N#CCCn1[nH]c(C2CC2)cc1=S 71006899 343547765 /nfs/dbraw/zinc/54/77/65/343547765.db2.gz FDCSTKNZRAGKPF-UHFFFAOYSA-N 0 0 193.275 1.963 10 30 ADEERN C=C[C@H](C)C[C@H](O)C1CC1 71007907 343547814 /nfs/dbraw/zinc/54/78/14/343547814.db2.gz XHEDENFDLGMKCC-CBAPKCEASA-N 0 0 140.226 1.970 10 30 ADEERN CC#CCCC(=O)C1CC1 71002849 343547842 /nfs/dbraw/zinc/54/78/42/343547842.db2.gz OBUUPUSZNDPISW-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN CC#CCC[C@@H](O)C1CC1 71007817 343547849 /nfs/dbraw/zinc/54/78/49/343547849.db2.gz VVNAUMUNOPSREV-SECBINFHSA-N 0 0 138.210 1.561 10 30 ADEERN C=C[C@H](C)C[C@@H](O)C1CC1 71007913 343547898 /nfs/dbraw/zinc/54/78/98/343547898.db2.gz XHEDENFDLGMKCC-IONNQARKSA-N 0 0 140.226 1.970 10 30 ADEERN CC#CCC[C@H](O)C1CC1 71007815 343547970 /nfs/dbraw/zinc/54/79/70/343547970.db2.gz VVNAUMUNOPSREV-VIFPVBQESA-N 0 0 138.210 1.561 10 30 ADEERN C=C[C@@H](C)C[C@H](O)C1CC1 71007904 343547976 /nfs/dbraw/zinc/54/79/76/343547976.db2.gz XHEDENFDLGMKCC-APPZFPTMSA-N 0 0 140.226 1.970 10 30 ADEERN C=C[C@@H](C)C[C@@H](O)C1CC1 71007908 343547980 /nfs/dbraw/zinc/54/79/80/343547980.db2.gz XHEDENFDLGMKCC-VXNVDRBHSA-N 0 0 140.226 1.970 10 30 ADEERN CC[C@@H](C#N)N[C@@H]1CCCOC1 71012927 343548272 /nfs/dbraw/zinc/54/82/72/343548272.db2.gz WWFBKPXWIRMRSY-DTWKUNHWSA-N 0 0 168.240 1.057 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CCCOC1 71012929 343548278 /nfs/dbraw/zinc/54/82/78/343548278.db2.gz WWFBKPXWIRMRSY-RKDXNWHRSA-N 0 0 168.240 1.057 10 30 ADEERN CC[C@@H](C#N)N[C@H]1CCCOC1 71012931 343548359 /nfs/dbraw/zinc/54/83/59/343548359.db2.gz WWFBKPXWIRMRSY-IUCAKERBSA-N 0 0 168.240 1.057 10 30 ADEERN C[C@H]1Cc2ccccc2N(CC=O)C1 71137619 343550693 /nfs/dbraw/zinc/55/06/93/343550693.db2.gz URFMSAJVXPGQSO-JTQLQIEISA-N 0 0 189.258 1.884 10 30 ADEERN C[C@@H]1Cc2ccccc2N(CC=O)C1 71137618 343550917 /nfs/dbraw/zinc/55/09/17/343550917.db2.gz URFMSAJVXPGQSO-SNVBAGLBSA-N 0 0 189.258 1.884 10 30 ADEERN Cc1cccc([C@H](N)CC#N)c1 71495634 343554604 /nfs/dbraw/zinc/55/46/04/343554604.db2.gz PWVYRPJBGZNYHA-SNVBAGLBSA-N 0 0 160.220 1.909 10 30 ADEERN Cc1ccc([C@H](N)CC#N)cc1 71495636 343554645 /nfs/dbraw/zinc/55/46/45/343554645.db2.gz LLQZMSCTNHPMPL-SNVBAGLBSA-N 0 0 160.220 1.909 10 30 ADEERN Cc1cccc([C@@H](N)CC#N)c1 71495635 343554667 /nfs/dbraw/zinc/55/46/67/343554667.db2.gz PWVYRPJBGZNYHA-JTQLQIEISA-N 0 0 160.220 1.909 10 30 ADEERN Cc1ccc([C@@H](N)CC#N)cc1 71495637 343554706 /nfs/dbraw/zinc/55/47/06/343554706.db2.gz LLQZMSCTNHPMPL-JTQLQIEISA-N 0 0 160.220 1.909 10 30 ADEERN C=C(C(=O)OCC)[C@@H](O)C(C)C 71605817 343556285 /nfs/dbraw/zinc/55/62/85/343556285.db2.gz KPMZLFYCDSSNIF-QMMMGPOBSA-N 0 0 172.224 1.123 10 30 ADEERN C=CCNC(=O)CCCSC 71541564 343556319 /nfs/dbraw/zinc/55/63/19/343556319.db2.gz AYEKUBMQYAAUQC-UHFFFAOYSA-N 0 0 173.281 1.432 10 30 ADEERN C=C(C(=O)OCC)[C@H](O)C(C)C 71605816 343556375 /nfs/dbraw/zinc/55/63/75/343556375.db2.gz KPMZLFYCDSSNIF-MRVPVSSYSA-N 0 0 172.224 1.123 10 30 ADEERN C=CCSCC(=O)N(CC)CC 71552806 343556620 /nfs/dbraw/zinc/55/66/20/343556620.db2.gz DSTPPCUKZBJUAU-UHFFFAOYSA-N 0 0 187.308 1.774 10 30 ADEERN C[C@]1(CCS)OCCS1 71625116 343556994 /nfs/dbraw/zinc/55/69/94/343556994.db2.gz VWBCXQCUAVKPLS-LURJTMIESA-N 0 0 164.295 1.786 10 30 ADEERN C#C[C@H](O)c1sccc1C 71783926 343557846 /nfs/dbraw/zinc/55/78/46/343557846.db2.gz RIJLCCXGUMGMES-ZETCQYMHSA-N 0 0 152.218 1.723 10 30 ADEERN O/N=C1\CCCc2ncccc21 71774362 343557914 /nfs/dbraw/zinc/55/79/14/343557914.db2.gz WIFANAAJMOTDRF-PKNBQFBNSA-N 0 0 162.192 1.596 10 30 ADEERN C[C@]12CC(=O)C=C1CCC2=O 71786564 343558423 /nfs/dbraw/zinc/55/84/23/343558423.db2.gz VSPINXRGMLWMMP-VIFPVBQESA-N 0 0 150.177 1.255 10 30 ADEERN CCC1CCC(=NNC(N)=S)CC1 71787214 343558596 /nfs/dbraw/zinc/55/85/96/343558596.db2.gz WFQJRFASEPSBOT-UHFFFAOYSA-N 0 0 199.323 1.776 10 30 ADEERN CCC[C@@H](C=O)C(=O)OCC 81952261 343594579 /nfs/dbraw/zinc/59/45/79/343594579.db2.gz OASVWNCOIKOUFT-ZETCQYMHSA-N 0 0 158.197 1.165 10 30 ADEERN CCc1ncc(C#N)c(Cl)n1 72204522 343561988 /nfs/dbraw/zinc/56/19/88/343561988.db2.gz UDSYUSWHXSTLOO-UHFFFAOYSA-N 0 0 167.599 1.564 10 30 ADEERN CCCc1ncc(C#N)c(Cl)n1 72204520 343562031 /nfs/dbraw/zinc/56/20/31/343562031.db2.gz GSCHKUJNGSQWDV-UHFFFAOYSA-N 0 0 181.626 1.954 10 30 ADEERN C[C@H]1CCC[C@H](C#N)N1 72231506 343567252 /nfs/dbraw/zinc/56/72/52/343567252.db2.gz CLOZDDDZNCASRQ-NKWVEPMBSA-N 0 0 124.187 1.041 10 30 ADEERN CC[C@H]1CCN[C@@H](C#N)C1 72231535 343567324 /nfs/dbraw/zinc/56/73/24/343567324.db2.gz NDNPOHAISFCQPO-JGVFFNPUSA-N 0 0 138.214 1.288 10 30 ADEERN CC[C@@H]1CCN[C@H](C#N)C1 72231532 343567370 /nfs/dbraw/zinc/56/73/70/343567370.db2.gz NDNPOHAISFCQPO-SFYZADRCSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@H]1CCC[C@@H](C#N)N1 72231508 343567450 /nfs/dbraw/zinc/56/74/50/343567450.db2.gz CLOZDDDZNCASRQ-BQBZGAKWSA-N 0 0 124.187 1.041 10 30 ADEERN CC[C@H]1CCN[C@H](C#N)C1 72231533 343567487 /nfs/dbraw/zinc/56/74/87/343567487.db2.gz NDNPOHAISFCQPO-YUMQZZPRSA-N 0 0 138.214 1.288 10 30 ADEERN Cc1ccc2c(c1)c(=O)c(C#N)cn2C 72237004 343567536 /nfs/dbraw/zinc/56/75/36/343567536.db2.gz FXPYVDHYCUDKSZ-UHFFFAOYSA-N 0 0 198.225 1.719 10 30 ADEERN Cc1c([C@H]2CO2)ccc2c1COC2=O 72233062 343567591 /nfs/dbraw/zinc/56/75/91/343567591.db2.gz YQLAZVRXBCSLAI-SNVBAGLBSA-N 0 0 190.198 1.737 10 30 ADEERN Cc1cccc2c(=O)c(C#N)cn(C)c12 72236939 343567614 /nfs/dbraw/zinc/56/76/14/343567614.db2.gz SBUQCJDTESIXBU-UHFFFAOYSA-N 0 0 198.225 1.719 10 30 ADEERN C[C@@]1(c2cccnc2)CO1 72231369 343567658 /nfs/dbraw/zinc/56/76/58/343567658.db2.gz UQCWLNFMSBBTOS-QMMMGPOBSA-N 0 0 135.166 1.327 10 30 ADEERN CC[C@@H]1CCN[C@@H](C#N)C1 72231534 343567691 /nfs/dbraw/zinc/56/76/91/343567691.db2.gz NDNPOHAISFCQPO-HTQZYQBOSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@]1(c2cccnc2)CO1 72231368 343567715 /nfs/dbraw/zinc/56/77/15/343567715.db2.gz UQCWLNFMSBBTOS-MRVPVSSYSA-N 0 0 135.166 1.327 10 30 ADEERN CC1=CC=C2C(=O)CCCC2=NN1 72416439 343570465 /nfs/dbraw/zinc/57/04/65/343570465.db2.gz QVMITKZDLIAVMP-UHFFFAOYSA-N 0 0 176.219 1.529 10 30 ADEERN Cc1[nH]c(=S)[nH]c(=O)c1CCC#N 72417207 343570472 /nfs/dbraw/zinc/57/04/72/343570472.db2.gz DWUXXPOZFAMJPS-UHFFFAOYSA-N 0 0 195.247 1.197 10 30 ADEERN CCc1ccc2[nH]nc(C#N)c2c1 73635795 343570936 /nfs/dbraw/zinc/57/09/36/343570936.db2.gz FACHTQIALCKLQC-UHFFFAOYSA-N 0 0 171.203 1.997 10 30 ADEERN CCc1n[nH]c2ccc(C#N)cc12 74310504 343572087 /nfs/dbraw/zinc/57/20/87/343572087.db2.gz LQEQPYISQMDCII-UHFFFAOYSA-N 0 0 171.203 1.997 10 30 ADEERN CCCc1nnc(SCC#N)o1 75321701 343576543 /nfs/dbraw/zinc/57/65/43/343576543.db2.gz GYJXVYDHAAFCFC-UHFFFAOYSA-N 0 0 183.236 1.638 10 30 ADEERN C[C@H](C#N)[C@@H](C)C#N 75517700 343576544 /nfs/dbraw/zinc/57/65/44/343576544.db2.gz UJEJQKVERRRQQD-OLQVQODUSA-N 0 0 108.144 1.306 10 30 ADEERN CN(C)c1ccnc(N(C)C)c1C#N 75287040 343576575 /nfs/dbraw/zinc/57/65/75/343576575.db2.gz IOOZKSNLCYXCFB-UHFFFAOYSA-N 0 0 190.250 1.085 10 30 ADEERN CC(=CC(=O)C(C)(C)C)NCCO 75279888 343576616 /nfs/dbraw/zinc/57/66/16/343576616.db2.gz PPDWDAPEIWKNFZ-BQYQJAHWSA-N 0 0 185.267 1.087 10 30 ADEERN Cc1nc(N(C)C)sc1C#N 75283629 343576731 /nfs/dbraw/zinc/57/67/31/343576731.db2.gz AYSSOEQUBLKZKA-UHFFFAOYSA-N 0 0 167.237 1.389 10 30 ADEERN CC(C)=CCO[C@H](C)CC=O 75542835 343577070 /nfs/dbraw/zinc/57/70/70/343577070.db2.gz MUSWZLCOSYOKKI-SECBINFHSA-N 0 0 156.225 1.947 10 30 ADEERN CC1(C)C[C@@H](CC=O)CCO1 75542716 343577478 /nfs/dbraw/zinc/57/74/78/343577478.db2.gz YDYVEXLFPHSGMC-QMMMGPOBSA-N 0 0 156.225 1.781 10 30 ADEERN C[C@H]1CCC[C@H](CC=O)O1 75528773 343577394 /nfs/dbraw/zinc/57/73/94/343577394.db2.gz IOIZWFXKLPWYLT-JGVFFNPUSA-N 0 0 142.198 1.533 10 30 ADEERN CCC[C@H](C#N)CC(=O)OC 75542069 343577405 /nfs/dbraw/zinc/57/74/05/343577405.db2.gz PIYVGPZKUFSWEU-ZETCQYMHSA-N 0 0 155.197 1.489 10 30 ADEERN CC1(C)C[C@H](CC=O)CCO1 75542713 343577468 /nfs/dbraw/zinc/57/74/68/343577468.db2.gz YDYVEXLFPHSGMC-MRVPVSSYSA-N 0 0 156.225 1.781 10 30 ADEERN Cc1cc(N2CCCC2)c(C#N)cn1 75563176 343577908 /nfs/dbraw/zinc/57/79/08/343577908.db2.gz HWYYQZVGPSPKOB-UHFFFAOYSA-N 0 0 187.246 1.862 10 30 ADEERN Cc1ccc(-c2n[nH]nc2C#N)o1 75618388 343578053 /nfs/dbraw/zinc/57/80/53/343578053.db2.gz BBZMZAWJGSSPCK-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN Cc1cc(C)c2cc(C#N)c(N)nc2n1 75600547 343578456 /nfs/dbraw/zinc/57/84/56/343578456.db2.gz OVRCUSFHGLQOBK-UHFFFAOYSA-N 0 0 198.229 1.701 10 30 ADEERN Cc1ccc(N)cc1C#CC(C)(C)O 77302664 343581267 /nfs/dbraw/zinc/58/12/67/343581267.db2.gz WVJFEHJVLBSYNP-UHFFFAOYSA-N 0 0 189.258 1.700 10 30 in-vitro ADEERN CCOC(=O)C(C)(C)CC=O 78040989 343581743 /nfs/dbraw/zinc/58/17/43/343581743.db2.gz LZSWQZUAUPWRST-UHFFFAOYSA-N 0 0 158.197 1.165 10 30 ADEERN O=CCCCCCN1CCOCC1 78468483 343583122 /nfs/dbraw/zinc/58/31/22/343583122.db2.gz JZBOZNGGCNJFSL-UHFFFAOYSA-N 0 0 185.267 1.078 10 30 ADEERN C#CC(C)(C)NC(=O)C(C)(C)C 78474610 343583239 /nfs/dbraw/zinc/58/32/39/343583239.db2.gz ZMKZTRGUDJYEDN-UHFFFAOYSA-N 0 0 167.252 1.561 10 30 ADEERN CS(=O)(=O)OCCC1CCCC1 78526300 343583368 /nfs/dbraw/zinc/58/33/68/343583368.db2.gz MAISXDKECOFGPQ-UHFFFAOYSA-N 0 0 192.280 1.543 10 30 ADEERN C[C@@H](O)CCNc1ccc(C#N)cn1 78771228 343585074 /nfs/dbraw/zinc/58/50/74/343585074.db2.gz FPCQYYKCIKNJIB-MRVPVSSYSA-N 0 0 191.234 1.136 10 30 ADEERN C[C@@H](O)CCNc1ncccc1C#N 78771855 343585203 /nfs/dbraw/zinc/58/52/03/343585203.db2.gz QUMBJXWQMZQMLU-MRVPVSSYSA-N 0 0 191.234 1.136 10 30 ADEERN COC(=O)[C@H](C)CSCC#N 78826160 343585676 /nfs/dbraw/zinc/58/56/76/343585676.db2.gz GTHFAVUOAIUMIW-ZCFIWIBFSA-N 0 0 173.237 1.052 10 30 ADEERN COC(=O)[C@@H](C)CSCC#N 78826155 343585800 /nfs/dbraw/zinc/58/58/00/343585800.db2.gz GTHFAVUOAIUMIW-LURJTMIESA-N 0 0 173.237 1.052 10 30 ADEERN COC(=O)C[C@@H](C)S[C@H](C)C#N 78818515 343585801 /nfs/dbraw/zinc/58/58/01/343585801.db2.gz BQJZRYVDOMHCAH-RNFRBKRXSA-N 0 0 187.264 1.583 10 30 ADEERN COC(=O)C[C@H](C)S[C@H](C)C#N 78818506 343585828 /nfs/dbraw/zinc/58/58/28/343585828.db2.gz BQJZRYVDOMHCAH-NKWVEPMBSA-N 0 0 187.264 1.583 10 30 ADEERN COC(=O)C[C@@H](C)S[C@@H](C)C#N 78818501 343585929 /nfs/dbraw/zinc/58/59/29/343585929.db2.gz BQJZRYVDOMHCAH-RQJHMYQMSA-N 0 0 187.264 1.583 10 30 ADEERN COC(=O)C[C@H](C)S[C@@H](C)C#N 78818489 343585969 /nfs/dbraw/zinc/58/59/69/343585969.db2.gz BQJZRYVDOMHCAH-BQBZGAKWSA-N 0 0 187.264 1.583 10 30 ADEERN C=CC(=O)C=CCC 79109066 343587076 /nfs/dbraw/zinc/58/70/76/343587076.db2.gz NKXFVAPTUXWTDT-HWKANZROSA-N 0 0 110.156 1.708 10 30 ADEERN C=CC(=O)C=CCC 79109063 343587173 /nfs/dbraw/zinc/58/71/73/343587173.db2.gz NKXFVAPTUXWTDT-HYXAFXHYSA-N 0 0 110.156 1.708 10 30 ADEERN O=C[C@H]1COCc2ccccc21 79598328 343589202 /nfs/dbraw/zinc/58/92/02/343589202.db2.gz LGRNTDGHFKCLDL-VIFPVBQESA-N 0 0 162.188 1.499 10 30 in-vitro ADEERN CCCCCN1CCO[C@@H](C#N)C1 79618899 343589903 /nfs/dbraw/zinc/58/99/03/343589903.db2.gz CPGYOFOWRCSQJR-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN CCCCCN1CCO[C@H](C#N)C1 79618896 343589960 /nfs/dbraw/zinc/58/99/60/343589960.db2.gz CPGYOFOWRCSQJR-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN C[C@@H]1[C@@H](C=O)C1(C)C 79630203 343590004 /nfs/dbraw/zinc/59/00/04/343590004.db2.gz LUOSRCDRGROXGE-PHDIDXHHSA-N 0 0 112.172 1.477 10 30 ADEERN CC1(C)CCC(NC(=O)CC#N)CC1 79679096 343590044 /nfs/dbraw/zinc/59/00/44/343590044.db2.gz WRDFOPPGWHEVCB-UHFFFAOYSA-N 0 0 194.278 1.985 10 30 ADEERN COCCNc1cccc(C#N)n1 80116488 343590790 /nfs/dbraw/zinc/59/07/90/343590790.db2.gz FTHWTNCRSGITPG-UHFFFAOYSA-N 0 0 177.207 1.012 10 30 ADEERN COC(=O)C(C(C)=O)=C(C)C 80060494 343590858 /nfs/dbraw/zinc/59/08/58/343590858.db2.gz CDHWLGSCWGPPCT-UHFFFAOYSA-N 0 0 156.181 1.085 10 30 ADEERN CCCN(C)c1cccc(C#N)n1 80118661 343591191 /nfs/dbraw/zinc/59/11/91/343591191.db2.gz CIOXRIPTVMAUSB-UHFFFAOYSA-N 0 0 175.235 1.799 10 30 ADEERN C[C@@H](O)CCNc1cccc(C#N)n1 80119633 343591274 /nfs/dbraw/zinc/59/12/74/343591274.db2.gz YNMGNQPYIJUIFQ-MRVPVSSYSA-N 0 0 191.234 1.136 10 30 ADEERN COCCCCS 80304352 343591531 /nfs/dbraw/zinc/59/15/31/343591531.db2.gz MOPMCCAEXSBQFE-UHFFFAOYSA-N 0 0 120.217 1.343 10 30 ADEERN C=CCO[C@@H](O)C(C)C 80450107 343591967 /nfs/dbraw/zinc/59/19/67/343591967.db2.gz UFIMWKGSQCHMDS-SSDOTTSWSA-N 0 0 130.187 1.163 10 30 ADEERN C=CCO[C@H](O)C(C)C 80450101 343591970 /nfs/dbraw/zinc/59/19/70/343591970.db2.gz UFIMWKGSQCHMDS-ZETCQYMHSA-N 0 0 130.187 1.163 10 30 ADEERN Cc1cc(CCC=O)ccc1O 80634585 343591982 /nfs/dbraw/zinc/59/19/82/343591982.db2.gz QQBXOMZIXOTIFE-UHFFFAOYSA-N 0 0 164.204 1.832 10 30 ADEERN CC(C)[C@H](C)CNC(=O)[C@H](C)C#N 81062848 343592236 /nfs/dbraw/zinc/59/22/36/343592236.db2.gz QIDXGJWXSCXZCM-RKDXNWHRSA-N 0 0 182.267 1.554 10 30 ADEERN CC[C@@H](C#N)C(=O)NC[C@H](C)C(C)C 81062891 343592326 /nfs/dbraw/zinc/59/23/26/343592326.db2.gz WQYCILFLQDZDPS-UWVGGRQHSA-N 0 0 196.294 1.944 10 30 ADEERN CC(C)[C@@H](C)CNC(=O)[C@@H](C)C#N 81062831 343592458 /nfs/dbraw/zinc/59/24/58/343592458.db2.gz QIDXGJWXSCXZCM-IUCAKERBSA-N 0 0 182.267 1.554 10 30 ADEERN CC(C)[C@H](C)CNC(=O)[C@@H](C)C#N 81062836 343592498 /nfs/dbraw/zinc/59/24/98/343592498.db2.gz QIDXGJWXSCXZCM-DTWKUNHWSA-N 0 0 182.267 1.554 10 30 ADEERN CC(C)[C@H](C)CNC(=O)CC#N 81062695 343592505 /nfs/dbraw/zinc/59/25/05/343592505.db2.gz HQIUYEDRIJWIIO-MRVPVSSYSA-N 0 0 168.240 1.308 10 30 ADEERN CC(C)[C@@H](C)CNC(=O)C(C)(C)C#N 81062807 343592541 /nfs/dbraw/zinc/59/25/41/343592541.db2.gz PZJPXQZISDSTSU-VIFPVBQESA-N 0 0 196.294 1.944 10 30 ADEERN CC[C@@H](C#N)C(=O)NC[C@@H](C)C(C)C 81062877 343592559 /nfs/dbraw/zinc/59/25/59/343592559.db2.gz WQYCILFLQDZDPS-ZJUUUORDSA-N 0 0 196.294 1.944 10 30 ADEERN CC(C)[C@@H](C)CNC(=O)CC#N 81062690 343592576 /nfs/dbraw/zinc/59/25/76/343592576.db2.gz HQIUYEDRIJWIIO-QMMMGPOBSA-N 0 0 168.240 1.308 10 30 ADEERN CC(C)[C@@H](C)CNC(=O)[C@H](C)C#N 81062843 343592641 /nfs/dbraw/zinc/59/26/41/343592641.db2.gz QIDXGJWXSCXZCM-BDAKNGLRSA-N 0 0 182.267 1.554 10 30 ADEERN C#Cc1ccc(OCCO)cc1 81224282 343592981 /nfs/dbraw/zinc/59/29/81/343592981.db2.gz SQWHBRPAXOERQR-UHFFFAOYSA-N 0 0 162.188 1.039 10 30 ADEERN CC[C@H](C#N)C(=O)NC[C@H](C)C(C)C 81062897 343593067 /nfs/dbraw/zinc/59/30/67/343593067.db2.gz WQYCILFLQDZDPS-VHSXEESVSA-N 0 0 196.294 1.944 10 30 ADEERN CCC[C@H](C=O)C(=O)OCC 81952262 343594509 /nfs/dbraw/zinc/59/45/09/343594509.db2.gz OASVWNCOIKOUFT-SSDOTTSWSA-N 0 0 158.197 1.165 10 30 ADEERN COCCCC(=O)N(C)C[C@H](C)C#N 82238205 343596478 /nfs/dbraw/zinc/59/64/78/343596478.db2.gz ABMQPEFOLWXYEU-SECBINFHSA-N 0 0 198.266 1.031 10 30 ADEERN COCCCC(=O)N(C)C[C@@H](C)C#N 82238206 343596481 /nfs/dbraw/zinc/59/64/81/343596481.db2.gz ABMQPEFOLWXYEU-VIFPVBQESA-N 0 0 198.266 1.031 10 30 ADEERN CCOCCCC(=O)N(CC)CC#N 82261465 343597048 /nfs/dbraw/zinc/59/70/48/343597048.db2.gz CLVMDLKOGCSXSC-UHFFFAOYSA-N 0 0 198.266 1.175 10 30 ADEERN N#CCCCCNC(=O)C1CC1 82425039 343603669 /nfs/dbraw/zinc/60/36/69/343603669.db2.gz BVVDGTBGRXSQMN-UHFFFAOYSA-N 0 0 166.224 1.206 10 30 ADEERN CCN(CCC#N)C(=O)CCCOC 82419228 343603723 /nfs/dbraw/zinc/60/37/23/343603723.db2.gz GUEBSSVRLVJFHB-UHFFFAOYSA-N 0 0 198.266 1.175 10 30 ADEERN CC(=O)NCc1ccc(C#N)cc1F 82431452 343603802 /nfs/dbraw/zinc/60/38/02/343603802.db2.gz LYESMSDGYICOMS-UHFFFAOYSA-N 0 0 192.193 1.333 10 30 ADEERN N#CCCCSc1cnccn1 82433253 343604332 /nfs/dbraw/zinc/60/43/32/343604332.db2.gz GAEXXWXKRKPZQN-UHFFFAOYSA-N 0 0 179.248 1.872 10 30 ADEERN CCCCNc1cnc(C#N)cn1 82514839 343605445 /nfs/dbraw/zinc/60/54/45/343605445.db2.gz RVFKTKVBVXJCFG-UHFFFAOYSA-N 0 0 176.223 1.560 10 30 ADEERN CCOCCN(CC)[C@H](C)C#N 82537152 343605868 /nfs/dbraw/zinc/60/58/68/343605868.db2.gz AZYZGOHKBLXOEB-SECBINFHSA-N 0 0 170.256 1.257 10 30 ADEERN CC(C)OC(=O)c1ccc(C#N)cn1 82563541 343606409 /nfs/dbraw/zinc/60/64/09/343606409.db2.gz HXTCYNJQCOVTTB-UHFFFAOYSA-N 0 0 190.202 1.518 10 30 ADEERN Cc1nc2cc(CC#N)ccc2[nH]1 82587708 343607410 /nfs/dbraw/zinc/60/74/10/343607410.db2.gz LJBWPKZQPPMQEM-UHFFFAOYSA-N 0 0 171.203 1.937 10 30 ADEERN N#Cc1cc(Cn2ccnc2)ccn1 82668730 343609741 /nfs/dbraw/zinc/60/97/41/343609741.db2.gz DTHRBDGFSCFKRN-UHFFFAOYSA-N 0 0 184.202 1.198 10 30 ADEERN N#Cc1cc(CSCCO)ccn1 82668670 343609760 /nfs/dbraw/zinc/60/97/60/343609760.db2.gz MEODLHKXHVDILL-UHFFFAOYSA-N 0 0 194.259 1.179 10 30 ADEERN CCN(CC)Cc1nc(C#N)cs1 82686705 343610167 /nfs/dbraw/zinc/61/01/67/343610167.db2.gz XDKCCBJAHOSCCY-UHFFFAOYSA-N 0 0 195.291 1.857 10 30 ADEERN CCOC(=O)[C@@H](CC)SCC#N 82692354 343610703 /nfs/dbraw/zinc/61/07/03/343610703.db2.gz BGYUXHZAALIVRY-SSDOTTSWSA-N 0 0 187.264 1.585 10 30 ADEERN CCOC(=O)[C@H](CC)SCC#N 82692353 343610894 /nfs/dbraw/zinc/61/08/94/343610894.db2.gz BGYUXHZAALIVRY-ZETCQYMHSA-N 0 0 187.264 1.585 10 30 ADEERN CSCCNc1cnc(C#N)cn1 82713806 343611356 /nfs/dbraw/zinc/61/13/56/343611356.db2.gz PZKUJIWGOGZXSK-UHFFFAOYSA-N 0 0 194.263 1.123 10 30 ADEERN N#CC1(C(=O)Nc2cnoc2)CCC1 82730565 343612001 /nfs/dbraw/zinc/61/20/01/343612001.db2.gz VJGKLLHOISMIHM-UHFFFAOYSA-N 0 0 191.190 1.307 10 30 ADEERN C=CC1CCC1 82737804 343612107 /nfs/dbraw/zinc/61/21/07/343612107.db2.gz SQZFVNSRRPRBQP-UHFFFAOYSA-N 0 0 82.146 1.973 10 30 ADEERN CC[S@](=O)CCCCC#N 82788552 343612296 /nfs/dbraw/zinc/61/22/96/343612296.db2.gz GBPLSVFJFNYFQG-SNVBAGLBSA-N 0 0 159.254 1.449 10 30 ADEERN CCc1ccccc1CNCC#N 82774701 343612315 /nfs/dbraw/zinc/61/23/15/343612315.db2.gz JFNKFYFYQNAFAE-UHFFFAOYSA-N 0 0 174.247 1.862 10 30 ADEERN CCCC[S@](=O)CCCC#N 82789180 343612333 /nfs/dbraw/zinc/61/23/33/343612333.db2.gz FLTQRIIJWARVAX-LLVKDONJSA-N 0 0 173.281 1.839 10 30 ADEERN CCCC[S@@](=O)CCCC#N 82789179 343612421 /nfs/dbraw/zinc/61/24/21/343612421.db2.gz FLTQRIIJWARVAX-NSHDSACASA-N 0 0 173.281 1.839 10 30 ADEERN C#CCC[C@H](C)CO 82764633 343612467 /nfs/dbraw/zinc/61/24/67/343612467.db2.gz WNTUUJOAMNHTJM-ZETCQYMHSA-N 0 0 112.172 1.028 10 30 ADEERN CC[S@@](=O)CCCCC#N 82788546 343612481 /nfs/dbraw/zinc/61/24/81/343612481.db2.gz GBPLSVFJFNYFQG-JTQLQIEISA-N 0 0 159.254 1.449 10 30 ADEERN C#CCC[C@@H](C)CO 82764634 343612539 /nfs/dbraw/zinc/61/25/39/343612539.db2.gz WNTUUJOAMNHTJM-SSDOTTSWSA-N 0 0 112.172 1.028 10 30 ADEERN C[C@@H](O)CCNc1cc(C#N)ccn1 82997539 343616214 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86867436 343656948 /nfs/dbraw/zinc/65/69/48/343656948.db2.gz VTVUJGFLALLEGB-SNVBAGLBSA-N 0 0 152.237 1.951 10 30 ADEERN C#CC[C@]1(O)CCCC1(C)C 86867437 343656954 /nfs/dbraw/zinc/65/69/54/343656954.db2.gz VTVUJGFLALLEGB-JTQLQIEISA-N 0 0 152.237 1.951 10 30 ADEERN Cc1ccsc1C#CCCO 87018890 343657274 /nfs/dbraw/zinc/65/72/74/343657274.db2.gz OUHHGPVZHTVQLA-UHFFFAOYSA-N 0 0 166.245 1.790 10 30 ADEERN CNc1ccc(C#N)c([N+](=O)[O-])c1 87100073 343657779 /nfs/dbraw/zinc/65/77/79/343657779.db2.gz YGURVQHZZHATPQ-UHFFFAOYSA-N 0 0 177.163 1.508 10 30 ADEERN C[C@@]1(C(=O)CC#N)CCCO1 87230203 343658197 /nfs/dbraw/zinc/65/81/97/343658197.db2.gz WSZYVVYALGSOQP-QMMMGPOBSA-N 0 0 153.181 1.038 10 30 ADEERN C[C@]1(C(=O)CC#N)CCCO1 87230202 343658409 /nfs/dbraw/zinc/65/84/09/343658409.db2.gz WSZYVVYALGSOQP-MRVPVSSYSA-N 0 0 153.181 1.038 10 30 ADEERN CCN(CC#N)C(=O)C[C@H](C)COC 87263031 343659284 /nfs/dbraw/zinc/65/92/84/343659284.db2.gz CSAUEOZGHMKQFA-VIFPVBQESA-N 0 0 198.266 1.031 10 30 ADEERN CCN(CC#N)C(=O)C[C@@H](C)COC 87263030 343659448 /nfs/dbraw/zinc/65/94/48/343659448.db2.gz CSAUEOZGHMKQFA-SECBINFHSA-N 0 0 198.266 1.031 10 30 ADEERN CC(C)OCCn1ccnc1C#N 87343024 343659867 /nfs/dbraw/zinc/65/98/67/343659867.db2.gz HIOZPZSLCMWMDR-UHFFFAOYSA-N 0 0 179.223 1.180 10 30 ADEERN N#Cc1nccn1Cc1cccc(N)c1 87338102 343659869 /nfs/dbraw/zinc/65/98/69/343659869.db2.gz REPRYVCXMBABFK-UHFFFAOYSA-N 0 0 198.229 1.385 10 30 ADEERN N#Cc1nccn1CC1CCCC1 87342960 343659870 /nfs/dbraw/zinc/65/98/70/343659870.db2.gz XTZWFUPKSQFATQ-UHFFFAOYSA-N 0 0 175.235 1.945 10 30 ADEERN N#Cc1nccn1CC(F)F 87342998 343659937 /nfs/dbraw/zinc/65/99/37/343659937.db2.gz FWLFAWAFVWUGSX-UHFFFAOYSA-N 0 0 157.123 1.020 10 30 ADEERN CCOCCCn1ccnc1C#N 87342972 343659941 /nfs/dbraw/zinc/65/99/41/343659941.db2.gz HCPPFWBPKFILLR-UHFFFAOYSA-N 0 0 179.223 1.181 10 30 ADEERN CC(C)(C)C(=O)Cn1ccnc1C#N 87338979 343659950 /nfs/dbraw/zinc/65/99/50/343659950.db2.gz KIXFZYNJIBZTTQ-UHFFFAOYSA-N 0 0 191.234 1.370 10 30 ADEERN N#CCCCCn1ccnc1C#N 87338573 343659963 /nfs/dbraw/zinc/65/99/63/343659963.db2.gz YIVIGEMVGJSKSC-UHFFFAOYSA-N 0 0 174.207 1.449 10 30 ADEERN CCCCCn1ccnc1C#N 87343002 343659966 /nfs/dbraw/zinc/65/99/66/343659966.db2.gz BBCWYSPMVNSTLM-UHFFFAOYSA-N 0 0 163.224 1.945 10 30 ADEERN N#CCC1(Cn2ccnc2C#N)CC1 87338563 343659976 /nfs/dbraw/zinc/65/99/76/343659976.db2.gz NJFZLPNPYZFXGU-UHFFFAOYSA-N 0 0 186.218 1.449 10 30 ADEERN CC(C)=CCn1ccnc1C#N 87343004 343660019 /nfs/dbraw/zinc/66/00/19/343660019.db2.gz IABJZUDRDXQGFY-UHFFFAOYSA-N 0 0 161.208 1.721 10 30 ADEERN CC[C@H](C)Cn1ccnc1C#N 87343085 343660308 /nfs/dbraw/zinc/66/03/08/343660308.db2.gz WLMTVVAHVWBYEI-QMMMGPOBSA-N 0 0 163.224 1.801 10 30 ADEERN CC[C@@H](C)Cn1ccnc1C#N 87343083 343660311 /nfs/dbraw/zinc/66/03/11/343660311.db2.gz WLMTVVAHVWBYEI-MRVPVSSYSA-N 0 0 163.224 1.801 10 30 ADEERN C=CCCCn1ccnc1C#N 87343107 343660322 /nfs/dbraw/zinc/66/03/22/343660322.db2.gz KWOIQGQHJQZIMB-UHFFFAOYSA-N 0 0 161.208 1.721 10 30 ADEERN N#Cc1nccn1Cc1nccs1 87396957 343660438 /nfs/dbraw/zinc/66/04/38/343660438.db2.gz NZJPVINUMKCZLW-UHFFFAOYSA-N 0 0 190.231 1.260 10 30 ADEERN CCOCCCC(=O)N(C)[C@@H](C)C#N 87421354 343660445 /nfs/dbraw/zinc/66/04/45/343660445.db2.gz GKGQJPGKHZBCSZ-VIFPVBQESA-N 0 0 198.266 1.174 10 30 ADEERN CCOCCCC(=O)N(C)[C@H](C)C#N 87421356 343660468 /nfs/dbraw/zinc/66/04/68/343660468.db2.gz GKGQJPGKHZBCSZ-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN COC(=O)[C@H](CC#N)c1ccccc1 87530667 343661928 /nfs/dbraw/zinc/66/19/28/343661928.db2.gz POZIFRPMDFGLIW-SNVBAGLBSA-N 0 0 189.214 1.857 10 30 in-vitro ADEERN CC1CC(C#N)(C(=O)N[C@H]2C[C@H]2C)C1 87606882 343662778 /nfs/dbraw/zinc/66/27/78/343662778.db2.gz PWYPCABMARZWSS-GWMJWBFUSA-N 0 0 192.262 1.451 10 30 ADEERN CC1CC(C#N)(C(=O)N[C@H]2C[C@@H]2C)C1 87606883 343662827 /nfs/dbraw/zinc/66/28/27/343662827.db2.gz PWYPCABMARZWSS-QMFGVRBNSA-N 0 0 192.262 1.451 10 30 ADEERN CN(C)C(=O)c1ccc(N=[N+]=[N-])nc1 87667457 343662843 /nfs/dbraw/zinc/66/28/43/343662843.db2.gz UFYIKAKKMPJZGO-UHFFFAOYSA-N 0 0 191.194 1.725 10 30 ADEERN CC1CC(C#N)(C(=O)N[C@@H]2C[C@H]2C)C1 87606884 343662888 /nfs/dbraw/zinc/66/28/88/343662888.db2.gz PWYPCABMARZWSS-VCZAYRLQSA-N 0 0 192.262 1.451 10 30 ADEERN CC1CC(C#N)(C(=O)N[C@@H]2C[C@@H]2C)C1 87606885 343662992 /nfs/dbraw/zinc/66/29/92/343662992.db2.gz PWYPCABMARZWSS-UVCIYIGYSA-N 0 0 192.262 1.451 10 30 ADEERN CCOCCN(C)[C@H]1CCC[C@@H]1C#N 87977658 343665875 /nfs/dbraw/zinc/66/58/75/343665875.db2.gz RJFWFFWIGRLOPC-MNOVXSKESA-N 0 0 196.294 1.647 10 30 ADEERN CCOCCN(C)C(=O)C(C)(C)C#N 87977520 343665880 /nfs/dbraw/zinc/66/58/80/343665880.db2.gz DXRQIAZNHAPFRB-UHFFFAOYSA-N 0 0 198.266 1.031 10 30 ADEERN CCOCCN(C)[C@@H]1CCC[C@@H]1C#N 87977657 343666167 /nfs/dbraw/zinc/66/61/67/343666167.db2.gz RJFWFFWIGRLOPC-GHMZBOCLSA-N 0 0 196.294 1.647 10 30 ADEERN CCN(CCC#N)CCCF 88025242 343666221 /nfs/dbraw/zinc/66/62/21/343666221.db2.gz GGEOPFQKNZWONE-UHFFFAOYSA-N 0 0 158.220 1.582 10 30 ADEERN N#Cc1nccn1CCCF 88026957 343666892 /nfs/dbraw/zinc/66/68/92/343666892.db2.gz UTVYPKITQOAWBQ-UHFFFAOYSA-N 0 0 153.160 1.114 10 30 ADEERN N#CCCCNCc1ccon1 88053899 343667491 /nfs/dbraw/zinc/66/74/91/343667491.db2.gz GANDWVCSZVLPTI-UHFFFAOYSA-N 0 0 165.196 1.068 10 30 ADEERN CNc1cc(OC)ccc1C#N 88128129 343667713 /nfs/dbraw/zinc/66/77/13/343667713.db2.gz BEDIXZASXKGGIB-UHFFFAOYSA-N 0 0 162.192 1.609 10 30 ADEERN COc1ccc(/C(N)=N/O)c(C)c1 88124777 343667790 /nfs/dbraw/zinc/66/77/90/343667790.db2.gz GUABQMYWELPNOR-UHFFFAOYSA-N 0 0 180.207 1.098 10 30 ADEERN COc1ccccc1[C@H](C)NCC#N 88162757 343668297 /nfs/dbraw/zinc/66/82/97/343668297.db2.gz WZTHZTVOLFOPKE-VIFPVBQESA-N 0 0 190.246 1.869 10 30 ADEERN COc1ccccc1[C@@H](C)NCC#N 88162783 343668367 /nfs/dbraw/zinc/66/83/67/343668367.db2.gz WZTHZTVOLFOPKE-SECBINFHSA-N 0 0 190.246 1.869 10 30 ADEERN N#Cc1c(N)cccc1OC(F)F 88190055 343668906 /nfs/dbraw/zinc/66/89/06/343668906.db2.gz YSSZPLSMFYIQJG-UHFFFAOYSA-N 0 0 184.145 1.742 10 30 ADEERN N#CCc1cnc(C(F)(F)F)nc1 88189748 343669033 /nfs/dbraw/zinc/66/90/33/343669033.db2.gz JODOPUQOPMDOFT-UHFFFAOYSA-N 0 0 187.124 1.561 10 30 ADEERN CCOCCCC(=O)N(C)CCC#N 88242917 343669372 /nfs/dbraw/zinc/66/93/72/343669372.db2.gz AQBGFDIFQNMJFT-UHFFFAOYSA-N 0 0 198.266 1.175 10 30 ADEERN Cc1cc(C=O)cnc1C#N 88315064 343670594 /nfs/dbraw/zinc/67/05/94/343670594.db2.gz HZHLVEBNYZCFDN-UHFFFAOYSA-N 0 0 146.149 1.074 10 30 ADEERN Cc1cn2cnc(C)c2c(C#N)n1 89195433 343672304 /nfs/dbraw/zinc/67/23/04/343672304.db2.gz DWZUCAIKCBGPHS-UHFFFAOYSA-N 0 0 172.191 1.218 10 30 ADEERN Cc1cc(CC#N)c2n[nH]cc2c1 89197191 343672325 /nfs/dbraw/zinc/67/23/25/343672325.db2.gz BXVHJYNRIVRVBN-UHFFFAOYSA-N 0 0 171.203 1.937 10 30 ADEERN Cc1cn2cnc(C)c2c(CC#N)n1 89195467 343672391 /nfs/dbraw/zinc/67/23/91/343672391.db2.gz XGWWAZAUCTXEED-UHFFFAOYSA-N 0 0 186.218 1.412 10 30 ADEERN CCc1cc2n[nH]cc2cc1C#N 89197079 343672431 /nfs/dbraw/zinc/67/24/31/343672431.db2.gz AHXRAODOWJFIKF-UHFFFAOYSA-N 0 0 171.203 1.997 10 30 ADEERN Cc1c(C#N)ccn2ccnc12 89202631 343672683 /nfs/dbraw/zinc/67/26/83/343672683.db2.gz AXLZKOILLUMWKU-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1nn(CC#N)c2cc(N)ccc12 89197520 343672784 /nfs/dbraw/zinc/67/27/84/343672784.db2.gz RNSKVVPDQUMUJT-UHFFFAOYSA-N 0 0 186.218 1.451 10 30 ADEERN Cc1cc(CC=O)cc2c[nH]nc12 89197268 343672821 /nfs/dbraw/zinc/67/28/21/343672821.db2.gz BNZHWQXDHOARJP-UHFFFAOYSA-N 0 0 174.203 1.613 10 30 ADEERN Cc1ccn2c(/C=N/O)cnc2c1 89202178 343672858 /nfs/dbraw/zinc/67/28/58/343672858.db2.gz KZHRMTPGVCRWGW-IZZDOVSWSA-N 0 0 175.191 1.451 10 30 ADEERN Cc1cc2c[nH]nc2c(C#N)c1N 89197439 343672863 /nfs/dbraw/zinc/67/28/63/343672863.db2.gz SQPKCDYLTKCEND-UHFFFAOYSA-N 0 0 172.191 1.325 10 30 ADEERN Cc1nc2ccccn2c1CC=O 89201528 343672871 /nfs/dbraw/zinc/67/28/71/343672871.db2.gz PYDLGTBUSLLQLP-UHFFFAOYSA-N 0 0 174.203 1.384 10 30 ADEERN Cc1cc(C#N)c2n[nH]cc2c1 89197203 343672984 /nfs/dbraw/zinc/67/29/84/343672984.db2.gz GCFACGWYGHGTHX-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 in-vitro ADEERN Cc1nc(C#N)cc2n[nH]cc12 89220279 343673373 /nfs/dbraw/zinc/67/33/73/343673373.db2.gz WPCHOGKVMPCATC-UHFFFAOYSA-N 0 0 158.164 1.138 10 30 ADEERN Cc1[nH]nc2ccc(C#N)nc12 89219688 343673442 /nfs/dbraw/zinc/67/34/42/343673442.db2.gz BVYLOSFLMKRIJV-UHFFFAOYSA-N 0 0 158.164 1.138 10 30 ADEERN CCc1cc(C#N)c2[nH]ccc2n1 89221386 343673831 /nfs/dbraw/zinc/67/38/31/343673831.db2.gz CQPNOVFPTZDICX-UHFFFAOYSA-N 0 0 171.203 1.997 10 30 ADEERN Cc1cc(C#N)c2[nH]ccc2n1 89221383 343674061 /nfs/dbraw/zinc/67/40/61/343674061.db2.gz DGHSPSNNLAMWLZ-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN CCC[C@@H](F)C=O 90216127 343674354 /nfs/dbraw/zinc/67/43/54/343674354.db2.gz ISKNZHWJUDSDMU-RXMQYKEDSA-N 0 0 104.124 1.324 10 30 ADEERN CCC[C@H](F)C=O 90216126 343674523 /nfs/dbraw/zinc/67/45/23/343674523.db2.gz ISKNZHWJUDSDMU-YFKPBYRVSA-N 0 0 104.124 1.324 10 30 ADEERN C=CCCC(=O)NC(C)C 90160752 343674547 /nfs/dbraw/zinc/67/45/47/343674547.db2.gz GISYLYGFGLICKE-UHFFFAOYSA-N 0 0 141.214 1.477 10 30 ADEERN Cc1c(N)cccc1CC#N 90375594 343675123 /nfs/dbraw/zinc/67/51/23/343675123.db2.gz YAMIWXFBFOIBKH-UHFFFAOYSA-N 0 0 146.193 1.643 10 30 ADEERN C=CC[P@@](=O)(OCC)N(C)C 90475204 343675525 /nfs/dbraw/zinc/67/55/25/343675525.db2.gz GKIKZHBPRCKBFQ-LLVKDONJSA-N 0 0 177.184 1.964 10 30 ADEERN C=C(C(=O)OCC)[C@@H](O)CC(C)C 90461924 343675748 /nfs/dbraw/zinc/67/57/48/343675748.db2.gz UTSHPRHFOZZPRD-VIFPVBQESA-N 0 0 186.251 1.513 10 30 ADEERN C=C[C@H](O)COc1ccc(OC)cc1 90547907 343676299 /nfs/dbraw/zinc/67/62/99/343676299.db2.gz VNWKFVGLAOVEJP-VIFPVBQESA-N 0 0 194.230 1.621 10 30 ADEERN C[C@]1(OCC#N)CC=CS1 90568926 343676387 /nfs/dbraw/zinc/67/63/87/343676387.db2.gz OXLLOEGHBYAACI-SSDOTTSWSA-N 0 0 155.222 1.893 10 30 ADEERN C=C[C@@H](O)COc1ccc(OC)cc1 90547906 343676388 /nfs/dbraw/zinc/67/63/88/343676388.db2.gz VNWKFVGLAOVEJP-SECBINFHSA-N 0 0 194.230 1.621 10 30 ADEERN C[C@@]1(OCC#N)CC=CS1 90568928 343676394 /nfs/dbraw/zinc/67/63/94/343676394.db2.gz OXLLOEGHBYAACI-ZETCQYMHSA-N 0 0 155.222 1.893 10 30 ADEERN C#Cc1ccc(/C=C/C(=O)OC)cc1 90512999 343676419 /nfs/dbraw/zinc/67/64/19/343676419.db2.gz GSIMHHRRGJELAA-CMDGGOBGSA-N 0 0 186.210 1.854 10 30 ADEERN C=C([C@H](C)O)C(C)(C)C 90760502 343676753 /nfs/dbraw/zinc/67/67/53/343676753.db2.gz QAGDDIGCFAPYTM-ZETCQYMHSA-N 0 0 128.215 1.970 10 30 ADEERN C=C([C@@H](C)O)C(C)(C)C 90760503 343676914 /nfs/dbraw/zinc/67/69/14/343676914.db2.gz QAGDDIGCFAPYTM-SSDOTTSWSA-N 0 0 128.215 1.970 10 30 ADEERN CC(C)CC#CCCO 90729186 343677096 /nfs/dbraw/zinc/67/70/96/343677096.db2.gz UEFRUCZXPDBXSV-UHFFFAOYSA-N 0 0 126.199 1.418 10 30 ADEERN Cc1cccc(Cn2ccnc2C#N)n1 94939617 343678365 /nfs/dbraw/zinc/67/83/65/343678365.db2.gz DFOPNSXPVVOQPC-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN N#Cc1nccn1CCc1cccnc1 94939782 343678378 /nfs/dbraw/zinc/67/83/78/343678378.db2.gz TWVPALLNAARIHQ-UHFFFAOYSA-N 0 0 198.229 1.392 10 30 ADEERN N#Cc1nccn1CCc1ccncc1 94939736 343678470 /nfs/dbraw/zinc/67/84/70/343678470.db2.gz AMVPNOINBJVIST-UHFFFAOYSA-N 0 0 198.229 1.392 10 30 ADEERN Cc1cn(CCC(C)(C)C#N)nn1 94203175 343678648 /nfs/dbraw/zinc/67/86/48/343678648.db2.gz CKVWIUMGDYULRZ-UHFFFAOYSA-N 0 0 178.239 1.526 10 30 ADEERN CCn1ccnc1[C@@H](C)S 95091260 343680552 /nfs/dbraw/zinc/68/05/52/343680552.db2.gz MFYPDNVIZSBSAQ-ZCFIWIBFSA-N 0 0 156.254 1.894 10 30 ADEERN CCn1ccnc1[C@H](C)S 95091261 343680733 /nfs/dbraw/zinc/68/07/33/343680733.db2.gz MFYPDNVIZSBSAQ-LURJTMIESA-N 0 0 156.254 1.894 10 30 ADEERN N#CC1(c2cncnc2)CC1 95094281 343681261 /nfs/dbraw/zinc/68/12/61/343681261.db2.gz OOWXWAZLPAUWSI-UHFFFAOYSA-N 0 0 145.165 1.032 10 30 ADEERN C[C@H](O)C#Cc1ccc(N(C)C)cc1 95633004 343684852 /nfs/dbraw/zinc/68/48/52/343684852.db2.gz YJUAFIUSDJEBKM-JTQLQIEISA-N 0 0 189.258 1.485 10 30 ADEERN Cc1ccc(C#C[C@@H](C)O)cc1 95633786 343684925 /nfs/dbraw/zinc/68/49/25/343684925.db2.gz DZPCESHUUSNADE-SNVBAGLBSA-N 0 0 160.216 1.727 10 30 ADEERN Cc1cccc(C#C[C@H](C)O)c1 95633181 343684934 /nfs/dbraw/zinc/68/49/34/343684934.db2.gz QPNAWHIIZTUWKB-JTQLQIEISA-N 0 0 160.216 1.727 10 30 ADEERN C[C@@H](O)C#Cc1ccc(N(C)C)cc1 95633005 343685078 /nfs/dbraw/zinc/68/50/78/343685078.db2.gz YJUAFIUSDJEBKM-SNVBAGLBSA-N 0 0 189.258 1.485 10 30 ADEERN Cc1cccc(C#C[C@@H](C)O)c1 95633180 343685094 /nfs/dbraw/zinc/68/50/94/343685094.db2.gz QPNAWHIIZTUWKB-SNVBAGLBSA-N 0 0 160.216 1.727 10 30 ADEERN Cc1c(F)cccc1[C@H](N)C#N 95665155 343685546 /nfs/dbraw/zinc/68/55/46/343685546.db2.gz ZTDQITPVDUPQJC-SECBINFHSA-N 0 0 164.183 1.658 10 30 ADEERN CCc1c(O)cccc1C#N 95711025 343686023 /nfs/dbraw/zinc/68/60/23/343686023.db2.gz OFRVUHHHRXBACU-UHFFFAOYSA-N 0 0 147.177 1.826 10 30 ADEERN C=C[C@H](N)C(F)(F)F 95760702 343687597 /nfs/dbraw/zinc/68/75/97/343687597.db2.gz ZJWJXQCEGDDRLX-VKHMYHEASA-N 0 0 125.093 1.062 10 30 ADEERN C=C[C@@H](N)C(F)(F)F 95777980 343687636 /nfs/dbraw/zinc/68/76/36/343687636.db2.gz ZJWJXQCEGDDRLX-GSVOUGTGSA-N 0 0 125.093 1.062 10 30 ADEERN COc1cc2cc[nH]c2nc1C#N 95919843 343689560 /nfs/dbraw/zinc/68/95/60/343689560.db2.gz NQEJTMQOSISNTI-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN CC(=O)c1c[nH]c2cc(C#N)cnc12 95919893 343689583 /nfs/dbraw/zinc/68/95/83/343689583.db2.gz YGSINIBDIWBVFZ-UHFFFAOYSA-N 0 0 185.186 1.637 10 30 ADEERN CC(=O)c1c[nH]c2c(C#N)ccnc12 95919867 343689619 /nfs/dbraw/zinc/68/96/19/343689619.db2.gz WZIKILBFOQAHAZ-UHFFFAOYSA-N 0 0 185.186 1.637 10 30 in-vitro ADEERN N#Cc1nc2[nH]ccc2cc1[N+](=O)[O-] 95919830 343689650 /nfs/dbraw/zinc/68/96/50/343689650.db2.gz JDENFTWNWNMUDJ-UHFFFAOYSA-N 0 0 188.146 1.343 10 30 ADEERN COc1cnc2c(C#N)c[nH]c2c1 95919815 343689663 /nfs/dbraw/zinc/68/96/63/343689663.db2.gz ZJIILUJHMXLNEY-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN Cc1ccnc2c(C#N)c[nH]c12 95919808 343689669 /nfs/dbraw/zinc/68/96/69/343689669.db2.gz SPNMMCRAONMBQK-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN Cc1ccc2[nH]cc(C#N)c2n1 95919807 343689683 /nfs/dbraw/zinc/68/96/83/343689683.db2.gz UUCTVWCIXRTJTO-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN CC(=O)c1c[nH]c2nc(C#N)ccc12 95919897 343689730 /nfs/dbraw/zinc/68/97/30/343689730.db2.gz KIOYHCKMGJSDHQ-UHFFFAOYSA-N 0 0 185.186 1.637 10 30 in-vitro ADEERN COc1cnc2[nH]cc(C#N)c2c1 95919823 343689734 /nfs/dbraw/zinc/68/97/34/343689734.db2.gz CKUKZHRTUDHXGL-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN Cc1[nH]ccc2ncc(C#N)c1-2 95919795 343689740 /nfs/dbraw/zinc/68/97/40/343689740.db2.gz ZAJNZIDNTYGEFK-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN Cc1cc2ncc(C#N)c-2c[nH]1 95919796 343689752 /nfs/dbraw/zinc/68/97/52/343689752.db2.gz HPUHQFPKAZTDNB-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN COc1nccc2[nH]cc(C#N)c12 95919804 343689760 /nfs/dbraw/zinc/68/97/60/343689760.db2.gz KSQJAHMDPPSLPT-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN COc1c[nH]cc2c(C#N)cnc1-2 95919802 343689785 /nfs/dbraw/zinc/68/97/85/343689785.db2.gz PXTXTHGIEFDUFC-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN CC(=O)c1c[nH]c2ccc(C#N)nc12 95919895 343689798 /nfs/dbraw/zinc/68/97/98/343689798.db2.gz UDZNOMFYTDAWGX-UHFFFAOYSA-N 0 0 185.186 1.637 10 30 ADEERN N#Cc1nc2[nH]ccc2cc1N 95919835 343689811 /nfs/dbraw/zinc/68/98/11/343689811.db2.gz KYSJLACIXHMNIX-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 in-vitro ADEERN COc1ccnc2c(C#N)c[nH]c12 95919814 343689820 /nfs/dbraw/zinc/68/98/20/343689820.db2.gz YMOJGKMLXAUJET-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN Cc1ccc(N)cc1CC#N 95922497 343690120 /nfs/dbraw/zinc/69/01/20/343690120.db2.gz DUHFCQWBEMIFKW-UHFFFAOYSA-N 0 0 146.193 1.643 10 30 ADEERN Cc1cc(C#N)cc(N)c1N 95922433 343690166 /nfs/dbraw/zinc/69/01/66/343690166.db2.gz RENQQMGYOXDBQA-UHFFFAOYSA-N 0 0 147.181 1.031 10 30 ADEERN CN1C(=CO)C(=O)c2ccccc21 95924484 343690522 /nfs/dbraw/zinc/69/05/22/343690522.db2.gz YRTSNQDVQKGKAV-RMKNXTFCSA-N 0 0 175.187 1.719 10 30 ADEERN Cc1c(N)cc(C#N)cc1N 95924631 343690593 /nfs/dbraw/zinc/69/05/93/343690593.db2.gz VYHNGOXCBUWRKT-UHFFFAOYSA-N 0 0 147.181 1.031 10 30 ADEERN Cc1c(N)ccc(C#N)c1C 95924622 343690839 /nfs/dbraw/zinc/69/08/39/343690839.db2.gz RZLGAKPHIWIALW-UHFFFAOYSA-N 0 0 146.193 1.757 10 30 ADEERN Cc1ccc(CC#N)cc1N 95932142 343691041 /nfs/dbraw/zinc/69/10/41/343691041.db2.gz KCDVSWJWAMSPGI-UHFFFAOYSA-N 0 0 146.193 1.643 10 30 ADEERN CCc1snc(N)c1C#N 95932821 343691138 /nfs/dbraw/zinc/69/11/38/343691138.db2.gz UJOVNRGGYZSROJ-UHFFFAOYSA-N 0 0 153.210 1.159 10 30 ADEERN Cc1cc(N)ccc1CC#N 95932647 343691192 /nfs/dbraw/zinc/69/11/92/343691192.db2.gz KHOJTLMVADBIIT-UHFFFAOYSA-N 0 0 146.193 1.643 10 30 ADEERN Cc1cccc(C2=CC(=O)C(=O)O2)c1 95933143 343691222 /nfs/dbraw/zinc/69/12/22/343691222.db2.gz YRJHZGJGNQFSAF-UHFFFAOYSA-N 0 0 188.182 1.462 10 30 ADEERN CCc1[nH]c2ncccc2c1C#N 95937210 343691742 /nfs/dbraw/zinc/69/17/42/343691742.db2.gz QFMUKGXIYXZXTM-UHFFFAOYSA-N 0 0 171.203 1.997 10 30 ADEERN CN=C1SCCCS1 95936233 343691851 /nfs/dbraw/zinc/69/18/51/343691851.db2.gz RYGBPNWJNBISPY-UHFFFAOYSA-N 0 0 147.268 1.842 10 30 ADEERN Cc1ncc2c(n1)CC[C@@H](C=O)C2 95938921 343692095 /nfs/dbraw/zinc/69/20/95/343692095.db2.gz AIRGLZQPSJCCLJ-MRVPVSSYSA-N 0 0 176.219 1.089 10 30 ADEERN Cc1ncc2c(n1)CC[C@H](C=O)C2 95938920 343692185 /nfs/dbraw/zinc/69/21/85/343692185.db2.gz AIRGLZQPSJCCLJ-QMMMGPOBSA-N 0 0 176.219 1.089 10 30 ADEERN CC1(CCC=O)C(=O)CCCC1=O 96032443 343693432 /nfs/dbraw/zinc/69/34/32/343693432.db2.gz PSMYASDGNWHELY-UHFFFAOYSA-N 0 0 182.219 1.294 10 30 ADEERN CC(F)(F)C(F)(F)OC[C@@H]1CO1 96102476 343694935 /nfs/dbraw/zinc/69/49/35/343694935.db2.gz WJELDRAUMCSGJU-BYPYZUCNSA-N 0 0 188.120 1.650 10 30 ADEERN Cc1ncc(C#N)c(-c2ccco2)n1 96310689 343695626 /nfs/dbraw/zinc/69/56/26/343695626.db2.gz PUMIJWFVMUHFSY-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN N#Cc1cncc2c(F)c[nH]c12 96320879 343695850 /nfs/dbraw/zinc/69/58/50/343695850.db2.gz HHBWYLWQPIYFGX-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1cnc2c(F)c[nH]c2c1 96320849 343695855 /nfs/dbraw/zinc/69/58/55/343695855.db2.gz WWNXKFZQFAKXHN-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1ccnc2[nH]cc(F)c12 96320828 343695912 /nfs/dbraw/zinc/69/59/12/343695912.db2.gz HWIDSFXYKIAJOM-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1ccc2[nH]cc(F)c2n1 96320856 343695918 /nfs/dbraw/zinc/69/59/18/343695918.db2.gz CLTWJCUIJHGPAQ-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1nccc2[nH]cc(F)c12 96320867 343695949 /nfs/dbraw/zinc/69/59/49/343695949.db2.gz GSOXGJATACLFPW-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1ccnc2c(F)c[nH]c12 96320862 343695979 /nfs/dbraw/zinc/69/59/79/343695979.db2.gz BGFDHDLJULVFBV-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1ccc2c(F)c[nH]c2n1 96320841 343695982 /nfs/dbraw/zinc/69/59/82/343695982.db2.gz XGBRFKMPXZISLG-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1nccc2c(F)c[nH]c12 96320884 343695985 /nfs/dbraw/zinc/69/59/85/343695985.db2.gz ZIZFMOGILAFFHI-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1cnc2[nH]cc(F)c2c1 96320833 343696022 /nfs/dbraw/zinc/69/60/22/343696022.db2.gz PIQKAJYJFHIDOI-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1cncc2[nH]cc(F)c12 96320901 343696261 /nfs/dbraw/zinc/69/62/61/343696261.db2.gz PXADQFVDQBNBEJ-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1cnc(N)cc1C(F)(F)F 96321239 343696300 /nfs/dbraw/zinc/69/63/00/343696300.db2.gz YVJZAZKQEXQQNY-UHFFFAOYSA-N 0 0 187.124 1.554 10 30 in-vitro ADEERN N#Cc1cnc2[nH]ccc2c1N 96321051 343696328 /nfs/dbraw/zinc/69/63/28/343696328.db2.gz TUPGORVWRNZMFR-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN Cc1cc2c(F)c(C#N)cnc2[nH]1 96321062 343696357 /nfs/dbraw/zinc/69/63/57/343696357.db2.gz TWHBKFRQBGJGIE-UHFFFAOYSA-N 0 0 175.166 1.882 10 30 ADEERN COc1cc(F)c2c(C#N)n[nH]c2c1 96321396 343696482 /nfs/dbraw/zinc/69/64/82/343696482.db2.gz HQTQDTHGVWGNHQ-UHFFFAOYSA-N 0 0 191.165 1.582 10 30 in-vitro ADEERN CCCC[C@@H]1CN[C@H](CC#N)C[NH2+]1 96330694 343696826 /nfs/dbraw/zinc/69/68/26/343696826.db2.gz LORCECZSZZLSHT-NXEZZACHSA-N 0 0 181.283 1.020 10 30 ADEERN CC(Cl)(Cl)C=O 96328824 343696843 /nfs/dbraw/zinc/69/68/43/343696843.db2.gz RZMJADJBFVRIFD-UHFFFAOYSA-N 0 0 126.970 1.379 10 30 ADEERN CCCC[C@@H]1CN[C@@H](CC#N)C[NH2+]1 96330696 343696846 /nfs/dbraw/zinc/69/68/46/343696846.db2.gz LORCECZSZZLSHT-ZJUUUORDSA-N 0 0 181.283 1.020 10 30 ADEERN Cc1nc(-c2ccc(C#N)cc2)no1 96329093 343696897 /nfs/dbraw/zinc/69/68/97/343696897.db2.gz DILHKCVXZZTARQ-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN Cc1cc(F)cc(C#N)c1N 96610502 343700370 /nfs/dbraw/zinc/70/03/70/343700370.db2.gz JOVYTILCWZHSNN-UHFFFAOYSA-N 0 0 150.156 1.588 10 30 ADEERN Cc1cccc([N+](=O)[O-])c1CC#N 96868793 343701311 /nfs/dbraw/zinc/70/13/11/343701311.db2.gz SWIQAASPIKSGJK-UHFFFAOYSA-N 0 0 176.175 1.969 10 30 ADEERN C=C[C@H](NN)C1CCCC1 97503591 343701730 /nfs/dbraw/zinc/70/17/30/343701730.db2.gz JDDRAOAWXGHBAM-QMMMGPOBSA-N 0 0 140.230 1.195 10 30 ADEERN C=C[C@@H](N)c1snnc1C 97279156 343701752 /nfs/dbraw/zinc/70/17/52/343701752.db2.gz FRNBORSAMPWMGC-RXMQYKEDSA-N 0 0 155.226 1.032 10 30 ADEERN C=C[C@H](N)c1snnc1C 97279157 343702004 /nfs/dbraw/zinc/70/20/04/343702004.db2.gz FRNBORSAMPWMGC-YFKPBYRVSA-N 0 0 155.226 1.032 10 30 ADEERN C=C[C@@H](NN)C1CCCC1 97503592 343702160 /nfs/dbraw/zinc/70/21/60/343702160.db2.gz JDDRAOAWXGHBAM-MRVPVSSYSA-N 0 0 140.230 1.195 10 30 ADEERN C=C[C@@H](NN)c1ccc(F)cc1 97481670 343702090 /nfs/dbraw/zinc/70/20/90/343702090.db2.gz KBBOLTBAVBCLRQ-SECBINFHSA-N 0 0 166.199 1.516 10 30 ADEERN C=C[C@@H](NN)C1CCCCC1 97501751 343702142 /nfs/dbraw/zinc/70/21/42/343702142.db2.gz HFXVFVXBPHKAAR-SECBINFHSA-N 0 0 154.257 1.585 10 30 ADEERN C=C[C@H](NN)c1ccc(F)cc1 97481669 343702157 /nfs/dbraw/zinc/70/21/57/343702157.db2.gz KBBOLTBAVBCLRQ-VIFPVBQESA-N 0 0 166.199 1.516 10 30 ADEERN C=C[C@H](NN)c1ccc(F)cc1F 97524060 343702528 /nfs/dbraw/zinc/70/25/28/343702528.db2.gz BMOOIMZJEHPDCM-VIFPVBQESA-N 0 0 184.189 1.655 10 30 ADEERN C=C[C@@H](NN)[C@H]1Cc2ccccc2O1 97628144 343702510 /nfs/dbraw/zinc/70/25/10/343702510.db2.gz HZNWXWRZJDQLCN-MWLCHTKSSA-N 0 0 190.246 1.008 10 30 ADEERN C=C[C@H](NN)c1ccncc1C 97623840 343702518 /nfs/dbraw/zinc/70/25/18/343702518.db2.gz YLLDCQNBYJGVAH-VIFPVBQESA-N 0 0 163.224 1.080 10 30 ADEERN C=C[C@@H](NN)c1cc(C)cc(F)c1 97615179 343702568 /nfs/dbraw/zinc/70/25/68/343702568.db2.gz FNMBLNHBMLBKKP-SNVBAGLBSA-N 0 0 180.226 1.825 10 30 ADEERN C=C[C@H](NN)[C@H]1Cc2ccccc2O1 97628143 343702609 /nfs/dbraw/zinc/70/26/09/343702609.db2.gz HZNWXWRZJDQLCN-GXSJLCMTSA-N 0 0 190.246 1.008 10 30 ADEERN C=C[C@H](NN)[C@@H]1Cc2ccccc2O1 97628141 343702660 /nfs/dbraw/zinc/70/26/60/343702660.db2.gz HZNWXWRZJDQLCN-ONGXEEELSA-N 0 0 190.246 1.008 10 30 ADEERN C=C[C@@H](NN)c1ccncc1C 97623838 343702662 /nfs/dbraw/zinc/70/26/62/343702662.db2.gz YLLDCQNBYJGVAH-SECBINFHSA-N 0 0 163.224 1.080 10 30 ADEERN C=C[C@@H](NN)c1ccc(F)cc1F 97524061 343702668 /nfs/dbraw/zinc/70/26/68/343702668.db2.gz BMOOIMZJEHPDCM-SECBINFHSA-N 0 0 184.189 1.655 10 30 ADEERN C=C[C@@H](NN)[C@@H]1Cc2ccccc2O1 97628142 343702709 /nfs/dbraw/zinc/70/27/09/343702709.db2.gz HZNWXWRZJDQLCN-KOLCDFICSA-N 0 0 190.246 1.008 10 30 ADEERN C=C[C@H](NN)c1occc1C 97645839 343702890 /nfs/dbraw/zinc/70/28/90/343702890.db2.gz IDARCEKBTNJNAK-ZETCQYMHSA-N 0 0 152.197 1.278 10 30 ADEERN O/N=C/c1ccc(N2N=N2)cc1 97729684 343702941 /nfs/dbraw/zinc/70/29/41/343702941.db2.gz CAPRGDYAXIJUBN-VMPITWQZSA-N 0 0 162.152 1.597 10 30 ADEERN C=C[C@@H](NN)c1ncc(C)cc1C 97642192 343703001 /nfs/dbraw/zinc/70/30/01/343703001.db2.gz NODCYJPVCXEGIK-SECBINFHSA-N 0 0 177.251 1.389 10 30 ADEERN C=C[C@H](NN)c1ncc(C)cc1C 97642194 343703004 /nfs/dbraw/zinc/70/30/04/343703004.db2.gz NODCYJPVCXEGIK-VIFPVBQESA-N 0 0 177.251 1.389 10 30 ADEERN C=C[C@H](NN)c1ccoc1C 97645585 343703123 /nfs/dbraw/zinc/70/31/23/343703123.db2.gz VWSNBRSNNVFJON-QMMMGPOBSA-N 0 0 152.197 1.278 10 30 ADEERN C=C[C@@H](NN)c1ccoc1C 97645584 343703143 /nfs/dbraw/zinc/70/31/43/343703143.db2.gz VWSNBRSNNVFJON-MRVPVSSYSA-N 0 0 152.197 1.278 10 30 ADEERN C=C[C@@H](NN)c1occc1C 97645838 343703213 /nfs/dbraw/zinc/70/32/13/343703213.db2.gz IDARCEKBTNJNAK-SSDOTTSWSA-N 0 0 152.197 1.278 10 30 ADEERN CCc1nnc(CC#N)nc1CC 97838513 343703495 /nfs/dbraw/zinc/70/34/95/343703495.db2.gz CERSXLZCYJCWHM-UHFFFAOYSA-N 0 0 176.223 1.062 10 30 ADEERN C=C[C@H](NN)c1ccc(C)nc1 97752838 343703508 /nfs/dbraw/zinc/70/35/08/343703508.db2.gz RTMVXPUYQVSVER-VIFPVBQESA-N 0 0 163.224 1.080 10 30 ADEERN C=C[C@H](NN)c1sccc1C 97752998 343703516 /nfs/dbraw/zinc/70/35/16/343703516.db2.gz SGMRIUNLYURGGC-ZETCQYMHSA-N 0 0 168.265 1.747 10 30 ADEERN C=C[C@@H](NN)c1sccc1C 97752997 343703608 /nfs/dbraw/zinc/70/36/08/343703608.db2.gz SGMRIUNLYURGGC-SSDOTTSWSA-N 0 0 168.265 1.747 10 30 ADEERN C=C[C@H](NN)c1cc(C)ccc1C 97752872 343703662 /nfs/dbraw/zinc/70/36/62/343703662.db2.gz SPYGKXXJCSOHLH-NSHDSACASA-N 0 0 176.263 1.994 10 30 ADEERN C=C[C@@H](NN)c1ccc(C)cc1C 97752827 343703721 /nfs/dbraw/zinc/70/37/21/343703721.db2.gz FGXJEUHKPASUGO-LLVKDONJSA-N 0 0 176.263 1.994 10 30 ADEERN C=C[C@@H](NN)c1cc(C)ccc1C 97752871 343703766 /nfs/dbraw/zinc/70/37/66/343703766.db2.gz SPYGKXXJCSOHLH-LLVKDONJSA-N 0 0 176.263 1.994 10 30 ADEERN C=C[C@@H](NN)c1ccc(C)nc1 97752837 343703824 /nfs/dbraw/zinc/70/38/24/343703824.db2.gz RTMVXPUYQVSVER-SECBINFHSA-N 0 0 163.224 1.080 10 30 ADEERN N#C[C@@H](CO)Cc1cc(F)cc(F)c1 97918443 343704114 /nfs/dbraw/zinc/70/41/14/343704114.db2.gz QBIVFIVQVBPLMX-QMMMGPOBSA-N 0 0 197.184 1.639 10 30 ADEERN CCCc1nnc2ccc(C#N)cn12 97882876 343704130 /nfs/dbraw/zinc/70/41/30/343704130.db2.gz AKPFJMDXCOZKMZ-UHFFFAOYSA-N 0 0 186.218 1.553 10 30 ADEERN CC(C)c1nnc2cc(C#N)ccn12 97883337 343704158 /nfs/dbraw/zinc/70/41/58/343704158.db2.gz FJTSGRGHPWTNRQ-UHFFFAOYSA-N 0 0 186.218 1.724 10 30 ADEERN CCCc1nnc2cc(C#N)ccn12 97883322 343704311 /nfs/dbraw/zinc/70/43/11/343704311.db2.gz YGZDHUOJVQQDBI-UHFFFAOYSA-N 0 0 186.218 1.553 10 30 ADEERN N#C[C@H](CO)Cc1cc(F)cc(F)c1 97918442 343704407 /nfs/dbraw/zinc/70/44/07/343704407.db2.gz QBIVFIVQVBPLMX-MRVPVSSYSA-N 0 0 197.184 1.639 10 30 ADEERN Cc1cc2c(cc1CC#N)OCCO2 98123810 343705486 /nfs/dbraw/zinc/70/54/86/343705486.db2.gz LGBKYWRUPUABPY-UHFFFAOYSA-N 0 0 189.214 1.832 10 30 ADEERN C[C@]1(NO)CCCC/C1=N/O 100004017 343707940 /nfs/dbraw/zinc/70/79/40/343707940.db2.gz MJENAPUQGSSKTH-VQKCLUMFSA-N 0 0 158.201 1.128 10 30 ADEERN Cc1ccsc1/C=N\O 100016211 343708810 /nfs/dbraw/zinc/70/88/10/343708810.db2.gz ZZGCONMEXMLKLV-DAXSKMNVSA-N 0 0 141.195 1.865 10 30 ADEERN Cc1cc(=O)c2c([nH]1)NC(=O)[C@H]2C 100102841 343711273 /nfs/dbraw/zinc/71/12/73/343711273.db2.gz AXPNOMLKBPFGKR-FSPLSTOPSA-N 0 0 178.191 1.094 10 30 ADEERN CC1(C)N=C(/C=N/O)C(C)(C)N1O 100079552 343710576 /nfs/dbraw/zinc/71/05/76/343710576.db2.gz RTSNJHGNCNPJOI-WEVVVXLNSA-N 0 0 184.219 1.063 10 30 ADEERN CC(=O)C=C1C=CC=CN1 100079897 343710616 /nfs/dbraw/zinc/71/06/16/343710616.db2.gz KQRQNKGVVCEPLX-VURMDHGXSA-N 0 0 135.166 1.132 10 30 ADEERN Cc1cc(=O)c2c([nH]1)NC(=O)[C@H]2C 100102838 343711250 /nfs/dbraw/zinc/71/12/50/343711250.db2.gz AXPNOMLKBPFGKR-CAHLUQPWSA-N 0 0 178.191 1.094 10 30 ADEERN Cc1cc(=O)c2c([nH]1)NC(=O)[C@@H]2C 100102836 343711258 /nfs/dbraw/zinc/71/12/58/343711258.db2.gz AXPNOMLKBPFGKR-IYSWYEEDSA-N 0 0 178.191 1.094 10 30 ADEERN CC/C(=N/O)c1ccccc1O 100154988 343711744 /nfs/dbraw/zinc/71/17/44/343711744.db2.gz JJMSLHJQXBZCAI-NTMALXAHSA-N 0 0 165.192 1.981 10 30 ADEERN CC/N=C\c1cccnc1 100188685 343712369 /nfs/dbraw/zinc/71/23/69/343712369.db2.gz SANOKELWOVVIRG-TWGQIWQCSA-N 0 0 134.182 1.520 10 30 ADEERN O/N=C\Cc1ccc(F)cc1 100239727 343713499 /nfs/dbraw/zinc/71/34/99/343713499.db2.gz JPFOTMIBHMHCCX-POHAHGRESA-N 0 0 153.156 1.828 10 30 ADEERN CN(C)/C=[NH+]\c1ccc(C(=O)[O-])cc1 100234064 343713559 /nfs/dbraw/zinc/71/35/59/343713559.db2.gz HDVXHPUIIVSEEN-XFFZJAGNSA-N 0 0 192.218 1.606 10 30 ADEERN Cc1cccc(F)c1C(=O)C#N 100240686 343713572 /nfs/dbraw/zinc/71/35/72/343713572.db2.gz ZNHABGGHXSITOX-UHFFFAOYSA-N 0 0 163.151 1.840 10 30 ADEERN C[C@H]1CC(=O)C2=C1CCCO2 100274573 343714411 /nfs/dbraw/zinc/71/44/11/343714411.db2.gz FNTMBJBXTHCSML-LURJTMIESA-N 0 0 152.193 1.660 10 30 ADEERN CC1S[C@@H](C)C(=O)C1=O 100393362 343716141 /nfs/dbraw/zinc/71/61/41/343716141.db2.gz LMGFTFOLCQQHHC-VKHMYHEASA-N 0 0 144.195 1.480 10 30 ADEERN CC(=O)c1cccc(/C(C)=N/O)n1 100532694 343718435 /nfs/dbraw/zinc/71/84/35/343718435.db2.gz JMUSRTSDIGPEQD-IZZDOVSWSA-N 0 0 178.191 1.482 10 30 ADEERN CCCC/C=N/O 100595507 343718960 /nfs/dbraw/zinc/71/89/60/343718960.db2.gz YUKIAUPQUWVLBK-AATRIKPKSA-N 0 0 101.149 1.637 10 30 ADEERN CCCC/C=N\O 100595505 343718988 /nfs/dbraw/zinc/71/89/88/343718988.db2.gz YUKIAUPQUWVLBK-WAYWQWQTSA-N 0 0 101.149 1.637 10 30 ADEERN Cc1ccc2[nH]nc(OCC#N)c2c1 100719935 343720064 /nfs/dbraw/zinc/72/00/64/343720064.db2.gz FLPBKTZVGXWXEG-UHFFFAOYSA-N 0 0 187.202 1.774 10 30 ADEERN Cc1ccc(NN)cc1C#N 101248856 343723248 /nfs/dbraw/zinc/72/32/48/343723248.db2.gz ZRIPXNDENDUXGI-UHFFFAOYSA-N 0 0 147.181 1.152 10 30 ADEERN CCn1ccc(C(=O)/C=C\N(C)C)n1 102079891 343725265 /nfs/dbraw/zinc/72/52/65/343725265.db2.gz MHBRQJBUPBSCEI-SREVYHEPSA-N 0 0 193.250 1.161 10 30 ADEERN CCCCC#C[C@H](O)CC 102079887 343725318 /nfs/dbraw/zinc/72/53/18/343725318.db2.gz AKAXZYAXOMPQRG-SECBINFHSA-N 0 0 140.226 1.951 10 30 ADEERN Cc1cc(=O)n(-c2cccc(C#N)c2)[nH]1 102361930 343725925 /nfs/dbraw/zinc/72/59/25/343725925.db2.gz CVLCVKPNBWPZGU-UHFFFAOYSA-N 0 0 199.213 1.671 10 30 ADEERN N#CCCCCCCCO 102323239 343725967 /nfs/dbraw/zinc/72/59/67/343725967.db2.gz VUNMJFJKZPQZMF-UHFFFAOYSA-N 0 0 141.214 1.843 10 30 ADEERN C#C[C@H]1CCC[C@@H]1C(C)=O 104154239 343729307 /nfs/dbraw/zinc/72/93/07/343729307.db2.gz IRVCGZWYHYJZTB-DTWKUNHWSA-N 0 0 136.194 1.625 10 30 ADEERN C#Cc1cccc(O)c1OC 104399292 343731320 /nfs/dbraw/zinc/73/13/20/343731320.db2.gz ROKYWHYWSKIONY-UHFFFAOYSA-N 0 0 148.161 1.382 10 30 ADEERN N#Cc1ccc2cccnc2n1 104394733 343731355 /nfs/dbraw/zinc/73/13/55/343731355.db2.gz LRPIHCLQZIYGDY-UHFFFAOYSA-N 0 0 155.160 1.501 10 30 ADEERN N#Cc1cc2c(cc1F)C(=O)CCO2 104493414 343731852 /nfs/dbraw/zinc/73/18/52/343731852.db2.gz NWXBUXVTSQHYLS-UHFFFAOYSA-N 0 0 191.161 1.663 10 30 ADEERN N#Cc1ccn2cc(Cl)nc2c1 104470980 343731990 /nfs/dbraw/zinc/73/19/90/343731990.db2.gz WZBJFDLIQHQQIR-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN CCCCC#C[C@@H](C)O 104526586 343732306 /nfs/dbraw/zinc/73/23/06/343732306.db2.gz RRRODBVLAIUQDT-MRVPVSSYSA-N 0 0 126.199 1.561 10 30 ADEERN CCCCC#C[C@H](C)O 104526589 343732509 /nfs/dbraw/zinc/73/25/09/343732509.db2.gz RRRODBVLAIUQDT-QMMMGPOBSA-N 0 0 126.199 1.561 10 30 ADEERN CC(=O)Cc1ccccn1 104528850 343732541 /nfs/dbraw/zinc/73/25/41/343732541.db2.gz AFOUBUPLBCPSFH-UHFFFAOYSA-N 0 0 135.166 1.696 10 30 ADEERN CC/C=N/[S@@](=O)C(C)(C)C 104578817 343733472 /nfs/dbraw/zinc/73/34/72/343733472.db2.gz NEOIAXZAEPWSIA-QEHWCHDUSA-N 0 0 161.270 1.929 10 30 ADEERN CC(C)(C)[S@](=O)/N=C/C1CC1 104575640 343733487 /nfs/dbraw/zinc/73/34/87/343733487.db2.gz RJWKIBPXFVCJQH-OALRPVAKSA-N 0 0 173.281 1.929 10 30 ADEERN CC(C)(C)[S@@](=O)/N=C/C1CC1 104575637 343733547 /nfs/dbraw/zinc/73/35/47/343733547.db2.gz RJWKIBPXFVCJQH-LAHYYIKRSA-N 0 0 173.281 1.929 10 30 ADEERN C=C/C=N/[S@@](=O)C(C)(C)C 104575097 343733602 /nfs/dbraw/zinc/73/36/02/343733602.db2.gz GRFZMWUFXMVYEC-QEHWCHDUSA-N 0 0 159.254 1.705 10 30 ADEERN C=C/C=N/[S@](=O)C(C)(C)C 104575095 343733716 /nfs/dbraw/zinc/73/37/16/343733716.db2.gz GRFZMWUFXMVYEC-PCGIRMHASA-N 0 0 159.254 1.705 10 30 ADEERN C[C@H](C#N)Nc1cccnc1 104606843 343734086 /nfs/dbraw/zinc/73/40/86/343734086.db2.gz YFNMIFIMAUNUQJ-SSDOTTSWSA-N 0 0 147.181 1.406 10 30 ADEERN N#CC#Cc1ccc(N)cc1 104602106 343734184 /nfs/dbraw/zinc/73/41/84/343734184.db2.gz TVDWBAQHPPVINL-UHFFFAOYSA-N 0 0 142.161 1.144 10 30 ADEERN C[C@@H](NCC#N)C(C)(C)C 104707131 343735882 /nfs/dbraw/zinc/73/58/82/343735882.db2.gz KAQSWVDURZEDGQ-SSDOTTSWSA-N 0 0 140.230 1.534 10 30 ADEERN C[C@H]1CCC=CC1=O 105331699 343736553 /nfs/dbraw/zinc/73/65/53/343736553.db2.gz NNNOHBBOFIFCCL-LURJTMIESA-N 0 0 110.156 1.542 10 30 ADEERN CCOC1=C/C(=N/O)CCC1 105431691 343736584 /nfs/dbraw/zinc/73/65/84/343736584.db2.gz VAQPUYAXHMVDTB-VQHVLOKHSA-N 0 0 155.197 1.921 10 30 ADEERN CN(C)/C=[NH+]/c1ccccc1[O-] 105585023 343736651 /nfs/dbraw/zinc/73/66/51/343736651.db2.gz ZZLRBBAANDKQAJ-JXMROGBWSA-N 0 0 164.208 1.614 10 30 ADEERN CNC(=O)Nc1ccccc1C#N 105689151 343737075 /nfs/dbraw/zinc/73/70/75/343737075.db2.gz SSRIQDQBMLVSHY-UHFFFAOYSA-N 0 0 175.191 1.310 10 30 ADEERN CCCC(=O)C=C(C)O 106262537 343737522 /nfs/dbraw/zinc/73/75/22/343737522.db2.gz PAUSTUVPUSLTQK-WAYWQWQTSA-N 0 0 128.171 1.817 10 30 ADEERN C=CCN1CCCC[C@H]1C(=O)OCC 105939774 343737559 /nfs/dbraw/zinc/73/75/59/343737559.db2.gz ANQWGIUOHHBQBZ-JTQLQIEISA-N 0 0 197.278 1.590 10 30 ADEERN C=C(C)C(=O)c1nccn1C 106103492 343737617 /nfs/dbraw/zinc/73/76/17/343737617.db2.gz HEJQEFVRZZDXEA-UHFFFAOYSA-N 0 0 150.181 1.179 10 30 ADEERN C=CCN1CCCC[C@@H]1C(=O)OCC 105939777 343737724 /nfs/dbraw/zinc/73/77/24/343737724.db2.gz ANQWGIUOHHBQBZ-SNVBAGLBSA-N 0 0 197.278 1.590 10 30 ADEERN N#CC(=O)c1ccc(C(=O)C#N)cc1 106400966 343738238 /nfs/dbraw/zinc/73/82/38/343738238.db2.gz DSEYQDSKEUBYSA-UHFFFAOYSA-N 0 0 184.154 1.099 10 30 ADEERN N#CC(N)(C1CC1)C1CC1 106789059 343738811 /nfs/dbraw/zinc/73/88/11/343738811.db2.gz ZGBIWUWHJXWUNS-UHFFFAOYSA-N 0 0 136.198 1.027 10 30 ADEERN O=CC[C@H]1CCCCO1 107114748 343739980 /nfs/dbraw/zinc/73/99/80/343739980.db2.gz GILZHONTPSTKOK-SSDOTTSWSA-N 0 0 128.171 1.145 10 30 ADEERN O=CC[C@@H]1CCCCO1 107114746 343740156 /nfs/dbraw/zinc/74/01/56/343740156.db2.gz GILZHONTPSTKOK-ZETCQYMHSA-N 0 0 128.171 1.145 10 30 ADEERN N#Cc1cccc(OC2COC2)c1 107125076 343742497 /nfs/dbraw/zinc/74/24/97/343742497.db2.gz BBEHTRJJENVNSW-UHFFFAOYSA-N 0 0 175.187 1.336 10 30 ADEERN N#Cc1ccccc1OC1COC1 107125079 343742507 /nfs/dbraw/zinc/74/25/07/343742507.db2.gz ODNJCDRHYNSQBN-UHFFFAOYSA-N 0 0 175.187 1.336 10 30 ADEERN COc1ccc2[nH]c(C#N)c(N)c2c1 107132604 343743244 /nfs/dbraw/zinc/74/32/44/343743244.db2.gz FIFWXYDQNUHWNG-UHFFFAOYSA-N 0 0 187.202 1.630 10 30 ADEERN C[C@@H](C=O)CC(F)(F)F 107156486 343744451 /nfs/dbraw/zinc/74/44/51/343744451.db2.gz MHPXLODATSRVIE-SCSAIBSYSA-N 0 0 140.104 1.774 10 30 ADEERN CO[C@@H](C=O)c1ccco1 107156502 343744475 /nfs/dbraw/zinc/74/44/75/343744475.db2.gz NVBCTAUOCBJJJO-ZETCQYMHSA-N 0 0 140.138 1.166 10 30 ADEERN CO[C@H](C=O)c1ccco1 107156506 343744603 /nfs/dbraw/zinc/74/46/03/343744603.db2.gz NVBCTAUOCBJJJO-SSDOTTSWSA-N 0 0 140.138 1.166 10 30 ADEERN C[C@H](C=O)CC(F)(F)F 107156482 343744647 /nfs/dbraw/zinc/74/46/47/343744647.db2.gz MHPXLODATSRVIE-BYPYZUCNSA-N 0 0 140.104 1.774 10 30 ADEERN CO[C@H](C=O)c1cccs1 107158667 343745010 /nfs/dbraw/zinc/74/50/10/343745010.db2.gz SVICWSRYCQCNMV-ZCFIWIBFSA-N 0 0 156.206 1.635 10 30 ADEERN CO[C@@H](C=O)c1cccs1 107158663 343745111 /nfs/dbraw/zinc/74/51/11/343745111.db2.gz SVICWSRYCQCNMV-LURJTMIESA-N 0 0 156.206 1.635 10 30 ADEERN CO[C@@H](C=O)c1ccc(C)s1 107163087 343745337 /nfs/dbraw/zinc/74/53/37/343745337.db2.gz AIVVOGSSBZSWBD-ZETCQYMHSA-N 0 0 170.233 1.943 10 30 ADEERN CO[C@@H](C=O)c1sccc1C 107163095 343745370 /nfs/dbraw/zinc/74/53/70/343745370.db2.gz LUWAGZAIAAKECR-ZETCQYMHSA-N 0 0 170.233 1.943 10 30 ADEERN CO[C@H](C=O)c1ccc(C)s1 107163084 343745372 /nfs/dbraw/zinc/74/53/72/343745372.db2.gz AIVVOGSSBZSWBD-SSDOTTSWSA-N 0 0 170.233 1.943 10 30 ADEERN CO[C@H](C=O)c1sccc1C 107163092 343745382 /nfs/dbraw/zinc/74/53/82/343745382.db2.gz LUWAGZAIAAKECR-SSDOTTSWSA-N 0 0 170.233 1.943 10 30 ADEERN COc1ccc(CC=O)c(F)c1 107162004 343745456 /nfs/dbraw/zinc/74/54/56/343745456.db2.gz QRPSUDQUOQZHKC-UHFFFAOYSA-N 0 0 168.167 1.576 10 30 ADEERN CO[C@@H](C=O)c1cccc(F)c1 107161987 343745542 /nfs/dbraw/zinc/74/55/42/343745542.db2.gz IGGXZCJKGRETGF-VIFPVBQESA-N 0 0 168.167 1.712 10 30 ADEERN CO[C@H](C=O)c1cccc(F)c1 107161990 343745623 /nfs/dbraw/zinc/74/56/23/343745623.db2.gz IGGXZCJKGRETGF-SECBINFHSA-N 0 0 168.167 1.712 10 30 ADEERN O=CCn1ccc2c(F)cccc21 107165481 343745994 /nfs/dbraw/zinc/74/59/94/343745994.db2.gz RMJWJVIHNBAKMY-UHFFFAOYSA-N 0 0 177.178 1.979 10 30 ADEERN O=CCc1cccc2c1OCCO2 107166222 343746099 /nfs/dbraw/zinc/74/60/99/343746099.db2.gz GQKKHYOZYMNUTE-UHFFFAOYSA-N 0 0 178.187 1.199 10 30 ADEERN Cn1ncc(Cl)c1CCC=O 107163909 343746137 /nfs/dbraw/zinc/74/61/37/343746137.db2.gz BREVDFUVIMHIPG-UHFFFAOYSA-N 0 0 172.615 1.205 10 30 ADEERN COc1cccc2c1ccn2CC=O 107174163 343746890 /nfs/dbraw/zinc/74/68/90/343746890.db2.gz ZIIYYBRUIKAMSX-UHFFFAOYSA-N 0 0 189.214 1.849 10 30 ADEERN O=CCCc1cccc2c1OCCO2 107178387 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107802693 343750181 /nfs/dbraw/zinc/75/01/81/343750181.db2.gz HODXNOMPACECPE-UHFFFAOYSA-N 0 0 193.181 1.449 10 30 ADEERN O=C1C=CN2CCCC[C@H]2C1 108366482 343752942 /nfs/dbraw/zinc/75/29/42/343752942.db2.gz UAOUQBPHAGQRIA-QMMMGPOBSA-N 0 0 151.209 1.327 10 30 ADEERN C=CCN(CC(=O)OC)C1CCCC1 109194274 343753277 /nfs/dbraw/zinc/75/32/77/343753277.db2.gz HGGGKNIOWBMXMI-UHFFFAOYSA-N 0 0 197.278 1.590 10 30 ADEERN FC#CC#CC(F)(F)F 111347396 343754256 /nfs/dbraw/zinc/75/42/56/343754256.db2.gz MPUNIKDSZGUONG-UHFFFAOYSA-N 0 0 136.047 1.483 10 30 ADEERN Cn1c(C(F)(F)F)cnc1C#N 112956076 343756220 /nfs/dbraw/zinc/75/62/20/343756220.db2.gz VOEOBZFPQNZWNE-UHFFFAOYSA-N 0 0 175.113 1.311 10 30 ADEERN CCON=C1CCN(OC)CC1 112981159 343756439 /nfs/dbraw/zinc/75/64/39/343756439.db2.gz DJSRJFSDYKIBHH-UHFFFAOYSA-N 0 0 172.228 1.036 10 30 ADEERN N#C[C@@H]1COCCN1c1ccccc1 113195411 343756987 /nfs/dbraw/zinc/75/69/87/343756987.db2.gz TVSQHUYVFLEIQA-LLVKDONJSA-N 0 0 188.230 1.415 10 30 ADEERN C=C(C)C(=O)NCCCCCCO 113191244 343757007 /nfs/dbraw/zinc/75/70/07/343757007.db2.gz LWXPRCDPAOOWFU-UHFFFAOYSA-N 0 0 185.267 1.231 10 30 ADEERN CSc1nc(C#N)cn2ccnc12 113138147 343757129 /nfs/dbraw/zinc/75/71/29/343757129.db2.gz CJKWYVULVJIPIA-UHFFFAOYSA-N 0 0 190.231 1.323 10 30 ADEERN C#CCOC1CCC1 113166134 343757161 /nfs/dbraw/zinc/75/71/61/343757161.db2.gz VBQPYEJGDXIASM-UHFFFAOYSA-N 0 0 110.156 1.189 10 30 ADEERN N#C[C@H]1COCCN1c1ccccc1 113195413 343757187 /nfs/dbraw/zinc/75/71/87/343757187.db2.gz TVSQHUYVFLEIQA-NSHDSACASA-N 0 0 188.230 1.415 10 30 ADEERN O=C[C@@]1(Cc2ccccc2)CO1 113211982 343757624 /nfs/dbraw/zinc/75/76/24/343757624.db2.gz FITIWIPNUAUTGT-JTQLQIEISA-N 0 0 162.188 1.197 10 30 ADEERN Cc1cc(C=O)cc(C)c1C#N 113210016 343757732 /nfs/dbraw/zinc/75/77/32/343757732.db2.gz TYSDQEDXESJJQE-UHFFFAOYSA-N 0 0 159.188 1.988 10 30 ADEERN C#Cc1cccc(N(C)C)c1 113247448 343757834 /nfs/dbraw/zinc/75/78/34/343757834.db2.gz BLWILLBYFSRYOM-UHFFFAOYSA-N 0 0 145.205 1.734 10 30 ADEERN CC(=O)C#CO[C@@H]1CCCCO1 113268857 343758143 /nfs/dbraw/zinc/75/81/43/343758143.db2.gz AOAXZAMCZIVSQD-SECBINFHSA-N 0 0 168.192 1.080 10 30 ADEERN CO/N=C/c1ccccc1OC 113321883 343758153 /nfs/dbraw/zinc/75/81/53/343758153.db2.gz OZFFQDGZYYUZJJ-JXMROGBWSA-N 0 0 165.192 1.676 10 30 ADEERN C/C=C/C(=O)/C=C/C 113268560 343758187 /nfs/dbraw/zinc/75/81/87/343758187.db2.gz XQBYLOYJNLQCLU-GGWOSOGESA-N 0 0 110.156 1.708 10 30 ADEERN CC(=O)C#CO[C@H]1CCCCO1 113268859 343758230 /nfs/dbraw/zinc/75/82/30/343758230.db2.gz AOAXZAMCZIVSQD-VIFPVBQESA-N 0 0 168.192 1.080 10 30 ADEERN C[C@@H](O)C#CC(C)(C)C 113263340 343758263 /nfs/dbraw/zinc/75/82/63/343758263.db2.gz LXJTVAJEVGIAMA-SSDOTTSWSA-N 0 0 126.199 1.417 10 30 ADEERN CC(=O)NC1CCC(CC=O)CC1 113348578 343758325 /nfs/dbraw/zinc/75/83/25/343758325.db2.gz YCHMBPAKTRVRIJ-UHFFFAOYSA-N 0 0 183.251 1.270 10 30 ADEERN Cc1ccc(-c2ncccn2)c(C#N)n1 113430756 343758648 /nfs/dbraw/zinc/75/86/48/343758648.db2.gz AUMNIXOXDPWQRG-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN C=CCn1nc(C(C)(C)C)cc1N 113478307 343758792 /nfs/dbraw/zinc/75/87/92/343758792.db2.gz SHTMBPFDCPNQTG-UHFFFAOYSA-N 0 0 179.267 1.949 10 30 ADEERN O=C1OCc2c1ccc([C@H]1CO1)c2F 113484561 343759127 /nfs/dbraw/zinc/75/91/27/343759127.db2.gz OFXBTSACWKYRSD-MRVPVSSYSA-N 0 0 194.161 1.567 10 30 ADEERN N#Cc1c(F)ccc2c1CC[C@@H]2CO 113514040 343759128 /nfs/dbraw/zinc/75/91/28/343759128.db2.gz IGKIQTUQLPXHIQ-SSDOTTSWSA-N 0 0 191.205 1.719 10 30 ADEERN COc1cc([C@H]2CO2)c(F)cc1C#N 113485195 343759135 /nfs/dbraw/zinc/75/91/35/343759135.db2.gz ODKDNWBPLWOXSG-SNVBAGLBSA-N 0 0 193.177 1.777 10 30 ADEERN CCCC[C@@H](C)[C@@](C)(O)C=C=O 113573350 343759161 /nfs/dbraw/zinc/75/91/61/343759161.db2.gz QYQITOWAVFFPOO-ZJUUUORDSA-N 0 0 170.252 1.897 10 30 ADEERN CCCC[C@H](C)[C@](C)(O)C=C=O 113573356 343759218 /nfs/dbraw/zinc/75/92/18/343759218.db2.gz QYQITOWAVFFPOO-VHSXEESVSA-N 0 0 170.252 1.897 10 30 ADEERN COc1cc([C@@H]2CO2)c(F)cc1C#N 113485193 343759276 /nfs/dbraw/zinc/75/92/76/343759276.db2.gz ODKDNWBPLWOXSG-JTQLQIEISA-N 0 0 193.177 1.777 10 30 ADEERN CCCC[C@H](C)[C@@](C)(O)C=C=O 113573352 343759337 /nfs/dbraw/zinc/75/93/37/343759337.db2.gz QYQITOWAVFFPOO-UWVGGRQHSA-N 0 0 170.252 1.897 10 30 ADEERN Cc1cc2c(cc1[C@@H]1CO1)COC2=O 113485546 343759305 /nfs/dbraw/zinc/75/93/05/343759305.db2.gz VYKRCBMUYUVPEZ-JTQLQIEISA-N 0 0 190.198 1.737 10 30 ADEERN Cc1cc2c(cc1[C@H]1CO1)COC2=O 113485547 343759390 /nfs/dbraw/zinc/75/93/90/343759390.db2.gz VYKRCBMUYUVPEZ-SNVBAGLBSA-N 0 0 190.198 1.737 10 30 ADEERN O=CC=NNc1ccccc1F 113559513 343759405 /nfs/dbraw/zinc/75/94/05/343759405.db2.gz HGYZNMHQBBUEGF-BJMVGYQFSA-N 0 0 166.155 1.422 10 30 ADEERN O=C1OCc2c1ccc([C@@H]1CO1)c2F 113484558 343759409 /nfs/dbraw/zinc/75/94/09/343759409.db2.gz OFXBTSACWKYRSD-QMMMGPOBSA-N 0 0 194.161 1.567 10 30 ADEERN CCCC[C@@H](C)[C@](C)(O)C=C=O 113573354 343759420 /nfs/dbraw/zinc/75/94/20/343759420.db2.gz QYQITOWAVFFPOO-NXEZZACHSA-N 0 0 170.252 1.897 10 30 ADEERN N#Cc1c(F)ccc2c1CC[C@H]2CO 113514038 343759422 /nfs/dbraw/zinc/75/94/22/343759422.db2.gz IGKIQTUQLPXHIQ-ZETCQYMHSA-N 0 0 191.205 1.719 10 30 ADEERN C=CCOc1cc(N)ccc1C#N 113657799 343759632 /nfs/dbraw/zinc/75/96/32/343759632.db2.gz JOJXKJWLTWFZJZ-UHFFFAOYSA-N 0 0 174.203 1.705 10 30 ADEERN CC/[NH+]=C(\C)CC(C)=O 113634229 343759665 /nfs/dbraw/zinc/75/96/65/343759665.db2.gz MVXQUMSPXBYAAN-SOFGYWHQSA-N 0 0 127.187 1.446 10 30 ADEERN N#Cc1ncc(C=O)cc1Cl 113606344 343759713 /nfs/dbraw/zinc/75/97/13/343759713.db2.gz XOQSRKKAUPXGHF-UHFFFAOYSA-N 0 0 166.567 1.419 10 30 ADEERN CNc1cc(C#N)c(F)cc1[N+](=O)[O-] 113823256 343760372 /nfs/dbraw/zinc/76/03/72/343760372.db2.gz HEPPVEOGYUWPEO-UHFFFAOYSA-N 0 0 195.153 1.647 10 30 ADEERN N#Cc1nc2c(N)cccc2s1 113840673 343760440 /nfs/dbraw/zinc/76/04/40/343760440.db2.gz QNOVQWXMPTXYFZ-UHFFFAOYSA-N 0 0 175.216 1.750 10 30 ADEERN CNc1cc(C#N)c(F)cc1N 113821311 343760535 /nfs/dbraw/zinc/76/05/35/343760535.db2.gz ASDMEHWWWKTQDL-UHFFFAOYSA-N 0 0 165.171 1.321 10 30 ADEERN CC(C)(C)OC(=O)C[C@@H]1CO1 114169339 343761277 /nfs/dbraw/zinc/76/12/77/343761277.db2.gz FVJSOHCMQPIMSY-ZCFIWIBFSA-N 0 0 158.197 1.117 10 30 ADEERN C=C(C)c1cncc(N)c1 114120933 343761315 /nfs/dbraw/zinc/76/13/15/343761315.db2.gz GOJWSNKGTQHZJL-UHFFFAOYSA-N 0 0 134.182 1.697 10 30 ADEERN O=C1C=C2NC[C@@H]3C[C@]23c2ccccc21 114058135 343761456 /nfs/dbraw/zinc/76/14/56/343761456.db2.gz GSCDDRVFRLSQHN-SDBXPKJASA-N 0 0 197.237 1.628 10 30 ADEERN N#Cc1cc(C(F)F)ncn1 114198311 343761894 /nfs/dbraw/zinc/76/18/94/343761894.db2.gz AQRUKRYXSMHVQB-UHFFFAOYSA-N 0 0 155.107 1.286 10 30 ADEERN C#CCOCC(F)(F)F 114193650 343761908 /nfs/dbraw/zinc/76/19/08/343761908.db2.gz NNNZUBXDVPVYFI-UHFFFAOYSA-N 0 0 138.088 1.199 10 30 ADEERN CCCOc1cccc(N)c1C#N 114233900 343762095 /nfs/dbraw/zinc/76/20/95/343762095.db2.gz HRGWCVLALUKSQJ-UHFFFAOYSA-N 0 0 176.219 1.929 10 30 ADEERN Cc1nc(C#N)cc(-c2ccccn2)n1 114192265 343762103 /nfs/dbraw/zinc/76/21/03/343762103.db2.gz UMXCYGBLISWEOO-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN CC(C)Nc1cccc(N)c1C#N 114235660 343762213 /nfs/dbraw/zinc/76/22/13/343762213.db2.gz YQVNQJXHJBETGV-UHFFFAOYSA-N 0 0 175.235 1.961 10 30 ADEERN O=CC=NNc1ccc(F)cc1 114379401 343762466 /nfs/dbraw/zinc/76/24/66/343762466.db2.gz VTTWLUICORCDCK-BJMVGYQFSA-N 0 0 166.155 1.422 10 30 ADEERN C[C@@H]1CCC/C1=N/O 114409508 343762708 /nfs/dbraw/zinc/76/27/08/343762708.db2.gz UKYZAUSNYKUJJC-MPLXJBJVSA-N 0 0 113.160 1.637 10 30 ADEERN C[C@H]1CCC/C1=N/O 114409509 343762603 /nfs/dbraw/zinc/76/26/03/343762603.db2.gz UKYZAUSNYKUJJC-KIYVOPAJSA-N 0 0 113.160 1.637 10 30 ADEERN c1ccc(-c2cnc([C@H]3CO3)o2)nc1 114440480 343763031 /nfs/dbraw/zinc/76/30/31/343763031.db2.gz WRGRJTCLWCIYNZ-SECBINFHSA-N 0 0 188.186 1.808 10 30 ADEERN c1ccc(-c2cnc([C@@H]3CO3)o2)nc1 114440479 343763037 /nfs/dbraw/zinc/76/30/37/343763037.db2.gz WRGRJTCLWCIYNZ-VIFPVBQESA-N 0 0 188.186 1.808 10 30 ADEERN C=C(C)COn1nnc2ccccc21 114648567 343763654 /nfs/dbraw/zinc/76/36/54/343763654.db2.gz AEIYHWDAZOKUOQ-UHFFFAOYSA-N 0 0 189.218 1.436 10 30 ADEERN CO/N=C1\CCc2ccccc21 114594758 343763838 /nfs/dbraw/zinc/76/38/38/343763838.db2.gz KJEJJACMRHNNNZ-ZHACJKMWSA-N 0 0 161.204 1.983 10 30 ADEERN C=C[C@@H](COC)O[C@@H](C=C)COC 114792598 343764016 /nfs/dbraw/zinc/76/40/16/343764016.db2.gz XFBBTMNLNKRQHL-UWVGGRQHSA-N 0 0 186.251 1.405 10 30 ADEERN C=C[C@H](COC)O[C@H](C=C)COC 114792596 343764176 /nfs/dbraw/zinc/76/41/76/343764176.db2.gz XFBBTMNLNKRQHL-NXEZZACHSA-N 0 0 186.251 1.405 10 30 ADEERN C=C[C@@H](COC)O[C@H](C=C)COC 114792594 343764323 /nfs/dbraw/zinc/76/43/23/343764323.db2.gz XFBBTMNLNKRQHL-AOOOYVTPSA-N 0 0 186.251 1.405 10 30 ADEERN Cc1ncn(-c2ccc(N)cc2C#N)n1 114932410 343764872 /nfs/dbraw/zinc/76/48/72/343764872.db2.gz OCLGGIAQDJJALZ-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN C[C@H](C=O)[C@H](O)c1ccccc1 114810642 343764894 /nfs/dbraw/zinc/76/48/94/343764894.db2.gz GEAOLCXZTOZSHC-SCZZXKLOSA-N 0 0 164.204 1.555 10 30 ADEERN C[C@@H](C=O)[C@H](O)c1ccccc1 114810640 343764993 /nfs/dbraw/zinc/76/49/93/343764993.db2.gz GEAOLCXZTOZSHC-WPRPVWTQSA-N 0 0 164.204 1.555 10 30 ADEERN C[C@@H](C=O)[C@@H](O)c1ccccc1 114810638 343765070 /nfs/dbraw/zinc/76/50/70/343765070.db2.gz GEAOLCXZTOZSHC-WCBMZHEXSA-N 0 0 164.204 1.555 10 30 ADEERN O=CC1(F)CCCC1 114959993 343765321 /nfs/dbraw/zinc/76/53/21/343765321.db2.gz VZSHKBYFPVVAHU-UHFFFAOYSA-N 0 0 116.135 1.468 10 30 ADEERN N#Cc1ccc2c(c1)C[C@@H](C=O)C2 115035510 343765351 /nfs/dbraw/zinc/76/53/51/343765351.db2.gz FMIBTLQQJGYBIT-VIFPVBQESA-N 0 0 171.199 1.472 10 30 ADEERN C=C1CCc2[nH]c(C(=O)OC)cc21 115008940 343765380 /nfs/dbraw/zinc/76/53/80/343765380.db2.gz GGKGVTWNHJJKIN-UHFFFAOYSA-N 0 0 177.203 1.761 10 30 ADEERN COc1ccc([C@@H]2CO2)cn1 114993456 343765389 /nfs/dbraw/zinc/76/53/89/343765389.db2.gz BUKBZLOAGUMKLB-ZETCQYMHSA-N 0 0 151.165 1.162 10 30 ADEERN C=NN1CCN(c2ccccc2)CC1 115066377 343765418 /nfs/dbraw/zinc/76/54/18/343765418.db2.gz YZJLUINNXKUWEI-UHFFFAOYSA-N 0 0 189.262 1.424 10 30 ADEERN C=NN1CCc2ccccc2C1 115061320 343765468 /nfs/dbraw/zinc/76/54/68/343765468.db2.gz TUGVQHITNKNJDS-UHFFFAOYSA-N 0 0 160.220 1.660 10 30 ADEERN N#Cc1ccc2c(c1)C[C@H](C=O)C2 115035512 343765472 /nfs/dbraw/zinc/76/54/72/343765472.db2.gz FMIBTLQQJGYBIT-SECBINFHSA-N 0 0 171.199 1.472 10 30 ADEERN Oc1cccc(OC[C@H]2CO2)c1 115005297 343765526 /nfs/dbraw/zinc/76/55/26/343765526.db2.gz ZQUWQGHAAIMMFF-VIFPVBQESA-N 0 0 166.176 1.170 10 30 ADEERN COc1ccc([C@H]2CO2)cn1 114993459 343765545 /nfs/dbraw/zinc/76/55/45/343765545.db2.gz BUKBZLOAGUMKLB-SSDOTTSWSA-N 0 0 151.165 1.162 10 30 ADEERN N#Cc1ccc(C#CC=O)cc1 115064528 343765546 /nfs/dbraw/zinc/76/55/46/343765546.db2.gz CBGRJGJKSCHCQZ-UHFFFAOYSA-N 0 0 155.156 1.109 10 30 ADEERN C#CC[C@@H](C)CCO 115042956 343765586 /nfs/dbraw/zinc/76/55/86/343765586.db2.gz YEZSJZJAVVOCRN-SSDOTTSWSA-N 0 0 112.172 1.028 10 30 ADEERN CC(C)(C#N)C(=O)CC#N 115033018 343765674 /nfs/dbraw/zinc/76/56/74/343765674.db2.gz YKGZFLFDDRRNNQ-UHFFFAOYSA-N 0 0 136.154 1.019 10 30 ADEERN C=CCn1cnc2cncnc21 115181030 343765914 /nfs/dbraw/zinc/76/59/14/343765914.db2.gz PTFFSCNJSOGUCW-UHFFFAOYSA-N 0 0 160.180 1.012 10 30 ADEERN N#Cc1ccc(-c2n[nH]nc2C=O)cc1 115173801 343765953 /nfs/dbraw/zinc/76/59/53/343765953.db2.gz NUTUTIKYOJVSLC-UHFFFAOYSA-N 0 0 198.185 1.156 10 30 ADEERN O=C1C=CN[C@H](c2ccc(F)cc2)C1 115226975 343765963 /nfs/dbraw/zinc/76/59/63/343765963.db2.gz GMGITPZOHWRJCK-NSHDSACASA-N 0 0 191.205 1.943 10 30 ADEERN N#C[C@@H](CO)c1ccc(Cl)cc1 115220679 343765998 /nfs/dbraw/zinc/76/59/98/343765998.db2.gz BADYCUDCELBAKI-QMMMGPOBSA-N 0 0 181.622 1.939 10 30 ADEERN Cc1cn(-c2ccc(N)cc2C#N)cn1 115093713 343766154 /nfs/dbraw/zinc/76/61/54/343766154.db2.gz OJNAIKRVVNZIRO-UHFFFAOYSA-N 0 0 198.229 1.635 10 30 ADEERN N#C[C@H](CO)c1ccc(Cl)cc1 115220677 343766254 /nfs/dbraw/zinc/76/62/54/343766254.db2.gz BADYCUDCELBAKI-MRVPVSSYSA-N 0 0 181.622 1.939 10 30 ADEERN Cc1nc2cc(C#N)ccc2c(=O)n1C 115366202 343766419 /nfs/dbraw/zinc/76/64/19/343766419.db2.gz CNLGSAGQXVHWOO-UHFFFAOYSA-N 0 0 199.213 1.114 10 30 ADEERN CNc1c(C#N)cccc1[N+](=O)[O-] 115365828 343766448 /nfs/dbraw/zinc/76/64/48/343766448.db2.gz VWVPMJPRMCTNKG-UHFFFAOYSA-N 0 0 177.163 1.508 10 30 ADEERN Cc1nc2c(C#N)cccc2c(=O)n1C 115366166 343766582 /nfs/dbraw/zinc/76/65/82/343766582.db2.gz ILEQASBYSYYCAL-UHFFFAOYSA-N 0 0 199.213 1.114 10 30 ADEERN CNc1cccc(C#N)c1[N+](=O)[O-] 115365777 343766601 /nfs/dbraw/zinc/76/66/01/343766601.db2.gz VJDDNYMZVZBOED-UHFFFAOYSA-N 0 0 177.163 1.508 10 30 ADEERN N#CC[C@H]1CC[C@H](O)CC1 115443576 343766651 /nfs/dbraw/zinc/76/66/51/343766651.db2.gz CGWCOCZJNUTOHI-OCAPTIKFSA-N 0 0 139.198 1.451 10 30 ADEERN COCc1ccc(C#N)nc1 115334207 343766687 /nfs/dbraw/zinc/76/66/87/343766687.db2.gz QUBWUAAHRRRRNW-UHFFFAOYSA-N 0 0 148.165 1.100 10 30 ADEERN CCC(=O)/C=C/OC 115684837 343767000 /nfs/dbraw/zinc/76/70/00/343767000.db2.gz QOHMGJABWHDJCY-SNAWJCMRSA-N 0 0 114.144 1.126 10 30 ADEERN CCCCCc1nc(C#N)c(C#N)[nH]1 115590666 343767094 /nfs/dbraw/zinc/76/70/94/343767094.db2.gz LXLXXFXPBMQUIS-UHFFFAOYSA-N 0 0 188.234 1.886 10 30 ADEERN CC(C)(C)[S@@](=O)/N=C\C1CC1 115448951 343767321 /nfs/dbraw/zinc/76/73/21/343767321.db2.gz RJWKIBPXFVCJQH-WDDYJBPVSA-N 0 0 173.281 1.929 10 30 ADEERN CC#CCOc1ccc2c(c1)OCO2 115725666 343767367 /nfs/dbraw/zinc/76/73/67/343767367.db2.gz FOOBVPYRUHWMSP-UHFFFAOYSA-N 0 0 190.198 1.817 10 30 ADEERN CC(C)(C)[S@](=O)/N=C\C1CC1 115448954 343767435 /nfs/dbraw/zinc/76/74/35/343767435.db2.gz RJWKIBPXFVCJQH-DHHDDZJSSA-N 0 0 173.281 1.929 10 30 ADEERN CCn1cc(C#N)c(C(F)(F)F)n1 115466116 343767442 /nfs/dbraw/zinc/76/74/42/343767442.db2.gz KRSKSBSRPIBIAA-UHFFFAOYSA-N 0 0 189.140 1.793 10 30 ADEERN C#CC(=O)OC1CCCC1 115887474 343767781 /nfs/dbraw/zinc/76/77/81/343767781.db2.gz QHAVECZOBKXZMI-UHFFFAOYSA-N 0 0 138.166 1.105 10 30 ADEERN Nc1cccc(C#CCCCO)c1 115828388 343767829 /nfs/dbraw/zinc/76/78/29/343767829.db2.gz DNIJLAFTFLRVOQ-UHFFFAOYSA-N 0 0 175.231 1.393 10 30 ADEERN NC(/C=C/c1ccccc1)=N\O 115916964 343767886 /nfs/dbraw/zinc/76/78/86/343767886.db2.gz OGHDWBUBSDXIRB-VOTSOKGWSA-N 0 0 162.192 1.446 10 30 ADEERN COc1cc(C#CC(C)C)c(N)cn1 115931461 343767947 /nfs/dbraw/zinc/76/79/47/343767947.db2.gz PSCLBKXJIZEMDH-UHFFFAOYSA-N 0 0 190.246 1.680 10 30 ADEERN COc1ccc(/C=N/[C@H](C)CO)cc1 116232901 343768243 /nfs/dbraw/zinc/76/82/43/343768243.db2.gz QCODFSWPEOKLBW-SZJBZFAYSA-N 0 0 193.246 1.495 10 30 ADEERN C[C@H]1[C@@H](C=O)C1(C)C 116143531 343768374 /nfs/dbraw/zinc/76/83/74/343768374.db2.gz LUOSRCDRGROXGE-NTSWFWBYSA-N 0 0 112.172 1.477 10 30 ADEERN CS(=O)(=O)O/C=C/c1ccccc1 116064533 343768452 /nfs/dbraw/zinc/76/84/52/343768452.db2.gz MAPAVKAETFJGFW-BQYQJAHWSA-N 0 0 198.243 1.634 10 30 ADEERN C[C@H]1[C@H](C=O)C1(C)C 116143534 343768477 /nfs/dbraw/zinc/76/84/77/343768477.db2.gz LUOSRCDRGROXGE-WDSKDSINSA-N 0 0 112.172 1.477 10 30 ADEERN SCCSC1CSC1 116080617 343768502 /nfs/dbraw/zinc/76/85/02/343768502.db2.gz UPVATCDMQYKUDB-UHFFFAOYSA-N 0 0 166.336 1.765 10 30 ADEERN C[C@@H]1[C@H](C=O)C1(C)C 116143532 343768641 /nfs/dbraw/zinc/76/86/41/343768641.db2.gz LUOSRCDRGROXGE-RITPCOANSA-N 0 0 112.172 1.477 10 30 ADEERN C#Cc1ccc(OCC(=O)OC)cc1 116309783 343768790 /nfs/dbraw/zinc/76/87/90/343768790.db2.gz YKFIOCFEUMZSST-UHFFFAOYSA-N 0 0 190.198 1.220 10 30 ADEERN CC#CCN1CCCC[C@H]1C(=O)OC 116298724 343768963 /nfs/dbraw/zinc/76/89/63/343768963.db2.gz GZSBCBXXDNFPHG-JTQLQIEISA-N 0 0 195.262 1.037 10 30 ADEERN C#Cc1ncccc1NC(C)=O 116293418 343768970 /nfs/dbraw/zinc/76/89/70/343768970.db2.gz PRZIGBYIDZWJAK-UHFFFAOYSA-N 0 0 160.176 1.021 10 30 ADEERN C#Cc1ccc(OCOC)cc1C 116440608 343769397 /nfs/dbraw/zinc/76/93/97/343769397.db2.gz HNSNJSFETJFQJF-UHFFFAOYSA-N 0 0 176.215 1.959 10 30 ADEERN N#Cc1cc2c3ccc[nH]c-3nc2cn1 116521015 343769436 /nfs/dbraw/zinc/76/94/36/343769436.db2.gz SWAGZEYGJLWAGQ-UHFFFAOYSA-N 0 0 194.197 1.983 10 30 ADEERN O=C[C@@H](O)CC1CCCC1 116393738 343769487 /nfs/dbraw/zinc/76/94/87/343769487.db2.gz QJIIYQFFFCEXLD-QMMMGPOBSA-N 0 0 142.198 1.127 10 30 ADEERN C#CCOC1CCCC1 116406079 343769531 /nfs/dbraw/zinc/76/95/31/343769531.db2.gz JAVNRYFPBGCMOC-UHFFFAOYSA-N 0 0 124.183 1.579 10 30 ADEERN Cc1cccc(C#N)c1-n1ccnn1 116595172 343769960 /nfs/dbraw/zinc/76/99/60/343769960.db2.gz BCXIJWNXWNOYIQ-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN N#Cc1cccc(F)c1-n1ccnn1 116595493 343770002 /nfs/dbraw/zinc/77/00/02/343770002.db2.gz MIABSWOAWHSFMW-UHFFFAOYSA-N 0 0 188.165 1.278 10 30 ADEERN Cc1cccc(C#N)c1-n1nccn1 116594861 343770052 /nfs/dbraw/zinc/77/00/52/343770052.db2.gz ZABRUMFAJKMYDU-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN N#CCC(=O)[C@@H]1CC1(F)F 116612852 343770151 /nfs/dbraw/zinc/77/01/51/343770151.db2.gz LYSHEZFPPGXUDW-BYPYZUCNSA-N 0 0 145.108 1.124 10 30 ADEERN N#Cc1cccc(F)c1-n1nccn1 116594336 343770184 /nfs/dbraw/zinc/77/01/84/343770184.db2.gz XUBKFYZGWDCGBP-UHFFFAOYSA-N 0 0 188.165 1.278 10 30 ADEERN N#CCC(=O)[C@H]1CC1(F)F 116612850 343770348 /nfs/dbraw/zinc/77/03/48/343770348.db2.gz LYSHEZFPPGXUDW-SCSAIBSYSA-N 0 0 145.108 1.124 10 30 ADEERN CNc1cc(Cl)nc(C#N)c1N 116712431 343770383 /nfs/dbraw/zinc/77/03/83/343770383.db2.gz XIZOPJUMQDTYRX-UHFFFAOYSA-N 0 0 182.614 1.231 10 30 ADEERN CCC(CC=O)CC=O 116573755 343770403 /nfs/dbraw/zinc/77/04/03/343770403.db2.gz GUXGZZQONXIJID-UHFFFAOYSA-N 0 0 128.171 1.191 10 30 ADEERN C=C1OC(=O)O[C@H]1C(C)C 116871214 343770611 /nfs/dbraw/zinc/77/06/11/343770611.db2.gz SCQPNTUABNZVHE-LURJTMIESA-N 0 0 142.154 1.692 10 30 ADEERN C=C1OC(=O)O[C@@H]1C(C)C 116871216 343770677 /nfs/dbraw/zinc/77/06/77/343770677.db2.gz SCQPNTUABNZVHE-ZCFIWIBFSA-N 0 0 142.154 1.692 10 30 ADEERN C[C@H]1CC/C(=N\O)C1 116802290 343770682 /nfs/dbraw/zinc/77/06/82/343770682.db2.gz PFIZVFHOOYWMLL-UNPHKUQDSA-N 0 0 113.160 1.637 10 30 ADEERN CC(C)(C#N)C[C@@H]1CCOC1 116879721 343770812 /nfs/dbraw/zinc/77/08/12/343770812.db2.gz XWSNWWVXJHCLPQ-QMMMGPOBSA-N 0 0 153.225 1.963 10 30 ADEERN CC(C)(C=O)C[C@@H]1CCOC1 116879823 343770818 /nfs/dbraw/zinc/77/08/18/343770818.db2.gz LMGNQORXOKHPEM-QMMMGPOBSA-N 0 0 156.225 1.638 10 30 ADEERN N#Cc1cnn(-c2ccc(O)cc2)c1 116845812 343770856 /nfs/dbraw/zinc/77/08/56/343770856.db2.gz HQJJEWAKBHZWGH-UHFFFAOYSA-N 0 0 185.186 1.450 10 30 ADEERN COc1ccccc1C[C@H](N)C#N 116810249 343770890 /nfs/dbraw/zinc/77/08/90/343770890.db2.gz JRQJNBPZVCYRBU-VIFPVBQESA-N 0 0 176.219 1.089 10 30 ADEERN CC(C)(C#N)C[C@H]1CCOC1 116879723 343770910 /nfs/dbraw/zinc/77/09/10/343770910.db2.gz XWSNWWVXJHCLPQ-MRVPVSSYSA-N 0 0 153.225 1.963 10 30 ADEERN CC(C)(C=O)C[C@H]1CCOC1 116879826 343771016 /nfs/dbraw/zinc/77/10/16/343771016.db2.gz LMGNQORXOKHPEM-MRVPVSSYSA-N 0 0 156.225 1.638 10 30 ADEERN C[C@@H]1CC/C(=N\O)C1 116802286 343771081 /nfs/dbraw/zinc/77/10/81/343771081.db2.gz PFIZVFHOOYWMLL-VEDIPHOLSA-N 0 0 113.160 1.637 10 30 ADEERN COc1ccccc1C[C@@H](N)C#N 116810248 343771107 /nfs/dbraw/zinc/77/11/07/343771107.db2.gz JRQJNBPZVCYRBU-SECBINFHSA-N 0 0 176.219 1.089 10 30 ADEERN C=CCO[C@H](CO)CC=C 116786239 343771112 /nfs/dbraw/zinc/77/11/12/343771112.db2.gz ACAMYPLGZFVYQR-QMMMGPOBSA-N 0 0 142.198 1.126 10 30 ADEERN Cc1cc(C#N)cc(N)c1O 116963810 343771360 /nfs/dbraw/zinc/77/13/60/343771360.db2.gz QVQBWBRHGNLSPE-UHFFFAOYSA-N 0 0 148.165 1.155 10 30 ADEERN CC(C)(C#N)c1ccc(O)c(O)c1 116985736 343771478 /nfs/dbraw/zinc/77/14/78/343771478.db2.gz VIMVUWLHPXPEDL-UHFFFAOYSA-N 0 0 177.203 1.899 10 30 ADEERN COCC1CCC(C#N)CC1 116885010 343771606 /nfs/dbraw/zinc/77/16/06/343771606.db2.gz ZUQPHTVUZBGCSW-UHFFFAOYSA-N 0 0 153.225 1.963 10 30 ADEERN CC(C)c1cc(C#N)cc(N)c1O 116966203 343771623 /nfs/dbraw/zinc/77/16/23/343771623.db2.gz WDTWYQYDSJDMAD-UHFFFAOYSA-N 0 0 176.219 1.969 10 30 ADEERN OCCCCC#Cc1ccncc1 117273963 343772032 /nfs/dbraw/zinc/77/20/32/343772032.db2.gz WLFJEVSNYKTRRN-UHFFFAOYSA-N 0 0 175.231 1.596 10 30 ADEERN CC(=O)C=C1CCOCC1 117079188 343772059 /nfs/dbraw/zinc/77/20/59/343772059.db2.gz SCUVHRLVYMCGDU-UHFFFAOYSA-N 0 0 140.182 1.312 10 30 ADEERN COC1=C(C2CC2)C(=O)CC1 117160082 343772138 /nfs/dbraw/zinc/77/21/38/343772138.db2.gz PMCPAIAZZPPUHP-UHFFFAOYSA-N 0 0 152.193 1.660 10 30 ADEERN C=CC[C@H](C)OC/C=N/O 117576394 343772586 /nfs/dbraw/zinc/77/25/86/343772586.db2.gz YNSUHBZTLKBODB-QAZRXNLGSA-N 0 0 143.186 1.428 10 30 ADEERN CC1(O)CCC(C=O)CC1 117293130 343772714 /nfs/dbraw/zinc/77/27/14/343772714.db2.gz GHOYGQPWQHYXTA-UHFFFAOYSA-N 0 0 142.198 1.127 10 30 ADEERN N#Cc1cnccc1NC1CC1 117531181 343772749 /nfs/dbraw/zinc/77/27/49/343772749.db2.gz XOGZSCOZBYEWDF-UHFFFAOYSA-N 0 0 159.192 1.528 10 30 ADEERN C=CC(=O)CCCC(=O)C=C 117714245 343773172 /nfs/dbraw/zinc/77/31/72/343773172.db2.gz NUXOAAAFNSVQLC-UHFFFAOYSA-N 0 0 152.193 1.667 10 30 ADEERN N/C(=N\O)c1ccc(N)cc1Cl 117621342 343773224 /nfs/dbraw/zinc/77/32/24/343773224.db2.gz YHNYTAGFLHAHKQ-UHFFFAOYSA-N 0 0 185.614 1.017 10 30 ADEERN COc1cc(N)c(C)cc1C#N 117697760 343773253 /nfs/dbraw/zinc/77/32/53/343773253.db2.gz SDUNABLKHUBDPC-UHFFFAOYSA-N 0 0 162.192 1.458 10 30 ADEERN CC(=O)n1ncc2c(C#N)cccc21 117693595 343773521 /nfs/dbraw/zinc/77/35/21/343773521.db2.gz VYLCOMHHWLSTGT-UHFFFAOYSA-N 0 0 185.186 1.568 10 30 ADEERN C=CCC[C@@](C)(O)CC(=O)OCC 117840612 343773847 /nfs/dbraw/zinc/77/38/47/343773847.db2.gz ZKRRAJFFRTVUQK-SNVBAGLBSA-N 0 0 186.251 1.657 10 30 ADEERN C=CCC[C@](C)(O)CC(=O)OCC 117840611 343773955 /nfs/dbraw/zinc/77/39/55/343773955.db2.gz ZKRRAJFFRTVUQK-JTQLQIEISA-N 0 0 186.251 1.657 10 30 ADEERN N#Cc1ccccc1-c1c[nH]nn1 117961168 343774048 /nfs/dbraw/zinc/77/40/48/343774048.db2.gz OHOGQKNZHRTERU-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN C=CC[C@@H](CCO)OCC 118047079 343774434 /nfs/dbraw/zinc/77/44/34/343774434.db2.gz OPCOYWQHMMASHJ-QMMMGPOBSA-N 0 0 144.214 1.350 10 30 ADEERN Cc1c(C#N)cccc1CO 118118685 343774444 /nfs/dbraw/zinc/77/44/44/343774444.db2.gz QKYDIWPENYMOKN-UHFFFAOYSA-N 0 0 147.177 1.359 10 30 ADEERN COC(=O)c1cnc(Cl)c(C#N)c1 118107708 343774514 /nfs/dbraw/zinc/77/45/14/343774514.db2.gz GRTHXDKDKZOGAW-UHFFFAOYSA-N 0 0 196.593 1.393 10 30 ADEERN C=CC[C@H](CCO)OCC 118047078 343774624 /nfs/dbraw/zinc/77/46/24/343774624.db2.gz OPCOYWQHMMASHJ-MRVPVSSYSA-N 0 0 144.214 1.350 10 30 ADEERN Cc1ccc([C@@]2(C)CO2)cn1 118223439 343774839 /nfs/dbraw/zinc/77/48/39/343774839.db2.gz HGMWRVLJQOEXSW-SECBINFHSA-N 0 0 149.193 1.635 10 30 ADEERN CCO[P@@](=O)(CC)CCC=O 118226479 343774846 /nfs/dbraw/zinc/77/48/46/343774846.db2.gz QGVDNTJJNXTUOL-NSHDSACASA-N 0 0 178.168 1.910 10 30 ADEERN CCOC(OCC)C(=O)C=C(C)C 118158983 343774907 /nfs/dbraw/zinc/77/49/07/343774907.db2.gz UTMTUHWMEQCBJD-UHFFFAOYSA-N 0 0 186.251 1.921 10 30 ADEERN Cc1ccc([C@]2(C)CO2)cn1 118223441 343775051 /nfs/dbraw/zinc/77/50/51/343775051.db2.gz HGMWRVLJQOEXSW-VIFPVBQESA-N 0 0 149.193 1.635 10 30 ADEERN CCN(/C=C1/C=CC(=O)S1)CC 118151894 343775113 /nfs/dbraw/zinc/77/51/13/343775113.db2.gz ARNHHQSGLIPOBN-FPLPWBNLSA-N 0 0 183.276 1.999 10 30 ADEERN CC(C)=N[S@](=O)C(C)(C)C 118229366 343775156 /nfs/dbraw/zinc/77/51/56/343775156.db2.gz KYRSHIKXZUFBKT-JTQLQIEISA-N 0 0 161.270 1.929 10 30 ADEERN CCO[P@](=O)(CC)CCC=O 118226481 343775188 /nfs/dbraw/zinc/77/51/88/343775188.db2.gz QGVDNTJJNXTUOL-LLVKDONJSA-N 0 0 178.168 1.910 10 30 ADEERN CC(C)(O)C#Cc1cccc(C=O)c1 118523872 343775633 /nfs/dbraw/zinc/77/56/33/343775633.db2.gz FTEMIQJGOVSOPL-UHFFFAOYSA-N 0 0 188.226 1.622 10 30 ADEERN COC1(c2ccc(C#N)cc2)COC1 118646488 343776262 /nfs/dbraw/zinc/77/62/62/343776262.db2.gz VLTVBKMPORXZMG-UHFFFAOYSA-N 0 0 189.214 1.430 10 30 ADEERN Cc1cc(CC=O)ccc1C#N 118740303 343776682 /nfs/dbraw/zinc/77/66/82/343776682.db2.gz WWJXDZMWEJEKIH-UHFFFAOYSA-N 0 0 159.188 1.608 10 30 ADEERN COc1nc(C#CCO)ccc1Cl 118838286 343776752 /nfs/dbraw/zinc/77/67/52/343776752.db2.gz UXVUJMWNRAXOQB-UHFFFAOYSA-N 0 0 197.621 1.087 10 30 ADEERN COc1cccc(/C(C)=N\O)c1 118896756 343777506 /nfs/dbraw/zinc/77/75/06/343777506.db2.gz PHQAPZHVNJXUSH-YFHOEESVSA-N 0 0 165.192 1.893 10 30 ADEERN C=C(C)CN(CC)C(=O)N(C)C 122311105 343778794 /nfs/dbraw/zinc/77/87/94/343778794.db2.gz CJCGZMGVRMORNI-UHFFFAOYSA-N 0 0 170.256 1.566 10 30 ADEERN C=C[C@H](O)Cc1ccc(OC)cc1 122403641 343779196 /nfs/dbraw/zinc/77/91/96/343779196.db2.gz PBZVUVZYNKGJGU-JTQLQIEISA-N 0 0 178.231 1.785 10 30 ADEERN C=C[C@@H](O)Cc1ccc(OC)cc1 122403454 343779372 /nfs/dbraw/zinc/77/93/72/343779372.db2.gz PBZVUVZYNKGJGU-SNVBAGLBSA-N 0 0 178.231 1.785 10 30 ADEERN C=CC[C@H](C)Nc1cnc(C#N)cn1 122501037 343779843 /nfs/dbraw/zinc/77/98/43/343779843.db2.gz ITIULDBSAJRESW-QMMMGPOBSA-N 0 0 188.234 1.725 10 30 ADEERN C=CC[C@@H](C)Nc1cnc(C#N)cn1 122501201 343779847 /nfs/dbraw/zinc/77/98/47/343779847.db2.gz ITIULDBSAJRESW-MRVPVSSYSA-N 0 0 188.234 1.725 10 30 ADEERN CN(CCCC#N)CC(F)F 122508462 343779994 /nfs/dbraw/zinc/77/99/94/343779994.db2.gz IAZKZIKUYXLAOG-UHFFFAOYSA-N 0 0 162.183 1.487 10 30 ADEERN C[C@H]1CN(CCC#N)CCS1 122522361 343780009 /nfs/dbraw/zinc/78/00/09/343780009.db2.gz YNFPJFHWRBYASK-QMMMGPOBSA-N 0 0 170.281 1.337 10 30 ADEERN CN(CCCCC#N)CC(F)F 122506498 343780049 /nfs/dbraw/zinc/78/00/49/343780049.db2.gz GCTWWBBEXSPESW-UHFFFAOYSA-N 0 0 176.210 1.877 10 30 ADEERN CSCCCCNC(=O)CC#N 123337900 343782991 /nfs/dbraw/zinc/78/29/91/343782991.db2.gz CPYGWJPJUOWZFK-UHFFFAOYSA-N 0 0 186.280 1.159 10 30 ADEERN CC1CC(Nc2cnc(C#N)cn2)C1 123488095 343783647 /nfs/dbraw/zinc/78/36/47/343783647.db2.gz OBDQRGJEWLJIGO-UHFFFAOYSA-N 0 0 188.234 1.559 10 30 ADEERN O=CCn1ccc2ccccc2c1=O 123813676 343784165 /nfs/dbraw/zinc/78/41/65/343784165.db2.gz NQTYFCYNTQXPAX-UHFFFAOYSA-N 0 0 187.198 1.200 10 30 ADEERN N/C(CCCC(F)(F)F)=N\O 123647633 343784187 /nfs/dbraw/zinc/78/41/87/343784187.db2.gz SINAVJHBHSQEMZ-UHFFFAOYSA-N 0 0 170.134 1.465 10 30 ADEERN N#CCC(=O)NCCCC1CC1 123829612 343784477 /nfs/dbraw/zinc/78/44/77/343784477.db2.gz TUOUOOONZHZGHT-UHFFFAOYSA-N 0 0 166.224 1.206 10 30 ADEERN Cc1cccnc1Cn1ccnc1C#N 124075653 343785922 /nfs/dbraw/zinc/78/59/22/343785922.db2.gz YJTBBOVRZUCCJK-UHFFFAOYSA-N 0 0 198.229 1.507 10 30 ADEERN CC(C)(C#N)C(=O)NCCCC1CC1 124543758 343786913 /nfs/dbraw/zinc/78/69/13/343786913.db2.gz XKOZWABNJUYLBM-UHFFFAOYSA-N 0 0 194.278 1.843 10 30 ADEERN C=CCCCN(C)C(=O)NC1CC1 125111142 343788794 /nfs/dbraw/zinc/78/87/94/343788794.db2.gz KQRZKICMQQUGHM-UHFFFAOYSA-N 0 0 182.267 1.756 10 30 ADEERN C=CCCCN(C)C(=O)N(C)C 125095021 343788848 /nfs/dbraw/zinc/78/88/48/343788848.db2.gz RFGVDXHSKDWWNS-UHFFFAOYSA-N 0 0 170.256 1.566 10 30 ADEERN C=CCCCN(C)C(=O)c1cn[nH]c1 125095657 343788866 /nfs/dbraw/zinc/78/88/66/343788866.db2.gz FQUDAWJEXQPUOY-UHFFFAOYSA-N 0 0 193.250 1.448 10 30 ADEERN C=CCCCN(C)C(=O)[C@@H](C)OC 125093861 343788898 /nfs/dbraw/zinc/78/88/98/343788898.db2.gz WTSGPBCBYQGMJV-SECBINFHSA-N 0 0 185.267 1.446 10 30 ADEERN C=CCCCN(C)C(=O)COCC 125088416 343788981 /nfs/dbraw/zinc/78/89/81/343788981.db2.gz LDMVUSWZZMMWNQ-UHFFFAOYSA-N 0 0 185.267 1.448 10 30 ADEERN C=CCCCN(C)C(=O)COC(C)C 125088697 343789036 /nfs/dbraw/zinc/78/90/36/343789036.db2.gz FGGDJULTZVGIGZ-UHFFFAOYSA-N 0 0 199.294 1.836 10 30 ADEERN C=CCCCN(C)C(=O)[C@H](C)OC 125093709 343789043 /nfs/dbraw/zinc/78/90/43/343789043.db2.gz WTSGPBCBYQGMJV-VIFPVBQESA-N 0 0 185.267 1.446 10 30 ADEERN C=CCCCN(C)C(=O)NCC 125112414 343789048 /nfs/dbraw/zinc/78/90/48/343789048.db2.gz GHIGMWDJAVEXIH-UHFFFAOYSA-N 0 0 170.256 1.614 10 30 ADEERN C=CCCCN(C)C(=O)C(C)(C)C#N 125088960 343789060 /nfs/dbraw/zinc/78/90/60/343789060.db2.gz RCQHPNYFIHPWQY-UHFFFAOYSA-N 0 0 194.278 1.961 10 30 ADEERN C=CCCCN(C)C(=O)COC 125089642 343789088 /nfs/dbraw/zinc/78/90/88/343789088.db2.gz GITYSVGVVXLMHB-UHFFFAOYSA-N 0 0 171.240 1.057 10 30 ADEERN C=CCCCN(C)C(=O)C1CC1 125093195 343789095 /nfs/dbraw/zinc/78/90/95/343789095.db2.gz PKIZRKYYOAMOMX-UHFFFAOYSA-N 0 0 167.252 1.821 10 30 ADEERN C=CCCCN(C)C(=O)CC 125090180 343789200 /nfs/dbraw/zinc/78/92/00/343789200.db2.gz FLBVQAFDEUSZRK-UHFFFAOYSA-N 0 0 155.241 1.821 10 30 ADEERN C[C@H](C#N)C(=O)NCCCC1CC1 125129819 343789437 /nfs/dbraw/zinc/78/94/37/343789437.db2.gz LVCJIFSBVZCRMI-MRVPVSSYSA-N 0 0 180.251 1.452 10 30 ADEERN C=CCCCN(C)C(=O)NC 125164705 343789477 /nfs/dbraw/zinc/78/94/77/343789477.db2.gz UPZLJFDFEMRGNH-UHFFFAOYSA-N 0 0 156.229 1.224 10 30 ADEERN C=CCCCN(C)C(=O)[C@@H](C)C#N 125136030 343789623 /nfs/dbraw/zinc/78/96/23/343789623.db2.gz DANYQZVVIKROEI-VIFPVBQESA-N 0 0 180.251 1.571 10 30 ADEERN C[C@@H](C#N)C(=O)NCCCC1CC1 125129727 343789690 /nfs/dbraw/zinc/78/96/90/343789690.db2.gz LVCJIFSBVZCRMI-QMMMGPOBSA-N 0 0 180.251 1.452 10 30 ADEERN C=CCCCN(C)C(=O)[C@H](C)C#N 125136223 343789724 /nfs/dbraw/zinc/78/97/24/343789724.db2.gz DANYQZVVIKROEI-SECBINFHSA-N 0 0 180.251 1.571 10 30 ADEERN C=CCCCn1ccccc1=O 125678086 343791503 /nfs/dbraw/zinc/79/15/03/343791503.db2.gz HRSVPDYFNXVKLL-UHFFFAOYSA-N 0 0 163.220 1.815 10 30 ADEERN CCSCCN(CC)CC#N 126250684 343793056 /nfs/dbraw/zinc/79/30/56/343793056.db2.gz GETFGHQRWLHUBI-UHFFFAOYSA-N 0 0 172.297 1.585 10 30 ADEERN CC(C)=CC(=O)[C@@H]1CSCCO1 126503678 343793949 /nfs/dbraw/zinc/79/39/49/343793949.db2.gz QFUKZBDXMVWCOP-VIFPVBQESA-N 0 0 186.276 1.654 10 30 ADEERN CC(C)=CC(=O)[C@H]1CSCCO1 126503893 343793966 /nfs/dbraw/zinc/79/39/66/343793966.db2.gz QFUKZBDXMVWCOP-SECBINFHSA-N 0 0 186.276 1.654 10 30 ADEERN CC(C)(C)c1nc(/C(N)=N/O)cs1 126559692 343794232 /nfs/dbraw/zinc/79/42/32/343794232.db2.gz BRUMQDPTJWNCAA-UHFFFAOYSA-N 0 0 199.279 1.535 10 30 ADEERN C#CCNCc1occc1C 126630422 343794835 /nfs/dbraw/zinc/79/48/35/343794835.db2.gz HWYFJWJCKNIEKK-UHFFFAOYSA-N 0 0 149.193 1.311 10 30 ADEERN C#CC[C@@H](NN)c1ccc(C)cc1C 126635456 343794982 /nfs/dbraw/zinc/79/49/82/343794982.db2.gz COCPUXDLJPCZJP-GFCCVEGCSA-N 0 0 188.274 1.831 10 30 ADEERN C#CC[C@H](NN)c1ccc(C)cc1C 126635680 343795170 /nfs/dbraw/zinc/79/51/70/343795170.db2.gz COCPUXDLJPCZJP-LBPRGKRZSA-N 0 0 188.274 1.831 10 30 ADEERN O=C(CS)N1C[C@@H]2CCC[C@H]2C1 126649123 343795404 /nfs/dbraw/zinc/79/54/04/343795404.db2.gz YPTYZSFGBOXZHZ-YUMQZZPRSA-N 0 0 185.292 1.175 10 30 ADEERN C#CC[C@H](NN)c1c(C)oc(C)c1C 126641912 343795427 /nfs/dbraw/zinc/79/54/27/343795427.db2.gz MEFMXFHPJBLGIQ-JTQLQIEISA-N 0 0 192.262 1.733 10 30 ADEERN C#CC[C@@H](NN)c1c(C)oc(C)c1C 126641648 343795509 /nfs/dbraw/zinc/79/55/09/343795509.db2.gz MEFMXFHPJBLGIQ-SNVBAGLBSA-N 0 0 192.262 1.733 10 30 ADEERN C#CC[C@H](NN)c1coc(C)c1 126686139 343795530 /nfs/dbraw/zinc/79/55/30/343795530.db2.gz INDHAHNSIPYPHA-VIFPVBQESA-N 0 0 164.208 1.116 10 30 ADEERN O=C(CS)N1C[C@H]2CCC[C@H]2C1 126648915 343795615 /nfs/dbraw/zinc/79/56/15/343795615.db2.gz YPTYZSFGBOXZHZ-OCAPTIKFSA-N 0 0 185.292 1.175 10 30 ADEERN C#CC[C@@H](NN)c1coc(C)c1 126685913 343795641 /nfs/dbraw/zinc/79/56/41/343795641.db2.gz INDHAHNSIPYPHA-SECBINFHSA-N 0 0 164.208 1.116 10 30 ADEERN O=C(CS)N1C[C@H]2CCC[C@@H]2C1 126649334 343795668 /nfs/dbraw/zinc/79/56/68/343795668.db2.gz YPTYZSFGBOXZHZ-HTQZYQBOSA-N 0 0 185.292 1.175 10 30 ADEERN O=C[C@H]1Cc2cc(F)ccc2O1 126696939 343795860 /nfs/dbraw/zinc/79/58/60/343795860.db2.gz DJQFHPIRRQQQLN-MRVPVSSYSA-N 0 0 166.151 1.328 10 30 ADEERN C#CC[C@@H](NN)c1ccc(C)o1 126693412 343795886 /nfs/dbraw/zinc/79/58/86/343795886.db2.gz RUAMWOVGHSFPDL-MRVPVSSYSA-N 0 0 164.208 1.116 10 30 ADEERN C#CC[C@H](NN)c1ccc(C)o1 126693667 343795983 /nfs/dbraw/zinc/79/59/83/343795983.db2.gz RUAMWOVGHSFPDL-QMMMGPOBSA-N 0 0 164.208 1.116 10 30 ADEERN C#CC[C@@H](NN)c1cc(C)cc(C)c1 126691056 343796042 /nfs/dbraw/zinc/79/60/42/343796042.db2.gz TULVOKKSHUFLND-GFCCVEGCSA-N 0 0 188.274 1.831 10 30 ADEERN O=C[C@@H]1Cc2cc(F)ccc2O1 126697196 343796183 /nfs/dbraw/zinc/79/61/83/343796183.db2.gz DJQFHPIRRQQQLN-QMMMGPOBSA-N 0 0 166.151 1.328 10 30 ADEERN C#CC[C@H](NN)C1C(C)(C)C1(C)C 126721039 343796221 /nfs/dbraw/zinc/79/62/21/343796221.db2.gz WZGZTJNOPYQUGS-QMMMGPOBSA-N 0 0 180.295 1.524 10 30 ADEERN C#CC[C@H](NN)c1cc(C)cc(C)c1 126691290 343796233 /nfs/dbraw/zinc/79/62/33/343796233.db2.gz TULVOKKSHUFLND-LBPRGKRZSA-N 0 0 188.274 1.831 10 30 ADEERN C#CC[C@@H](NN)C1C(C)(C)C1(C)C 126720803 343796248 /nfs/dbraw/zinc/79/62/48/343796248.db2.gz WZGZTJNOPYQUGS-MRVPVSSYSA-N 0 0 180.295 1.524 10 30 ADEERN CC(C)(C)c1nc(C(N)=NN)cs1 126777323 343797171 /nfs/dbraw/zinc/79/71/71/343797171.db2.gz ZTIFHQHFYXAJEY-UHFFFAOYSA-N 0 0 198.295 1.020 10 30 ADEERN N#Cc1c(Cl)cccc1OCC=O 126787119 343797291 /nfs/dbraw/zinc/79/72/91/343797291.db2.gz FKVAAMZGWWZLMI-UHFFFAOYSA-N 0 0 195.605 1.789 10 30 ADEERN C#C[C@@](C)(O)c1c(F)cccc1OC 126935922 343800785 /nfs/dbraw/zinc/80/07/85/343800785.db2.gz GAZAUQRXUNYKND-LLVKDONJSA-N 0 0 194.205 1.675 10 30 ADEERN CO[C@@H](C)CCC#N 126965443 343801331 /nfs/dbraw/zinc/80/13/31/343801331.db2.gz NJQQAQAODQCDLA-LURJTMIESA-N 0 0 113.160 1.325 10 30 ADEERN CO[C@H](C)CCC#N 126965667 343801398 /nfs/dbraw/zinc/80/13/98/343801398.db2.gz NJQQAQAODQCDLA-ZCFIWIBFSA-N 0 0 113.160 1.325 10 30 ADEERN CO[C@H](C#N)c1cscn1 126978524 343801871 /nfs/dbraw/zinc/80/18/71/343801871.db2.gz UUTLHZGKGSDOAI-ZCFIWIBFSA-N 0 0 154.194 1.354 10 30 ADEERN CCO[C@H](C#N)c1cscn1 126979953 343802081 /nfs/dbraw/zinc/80/20/81/343802081.db2.gz IYHJUFRSLJATJH-SSDOTTSWSA-N 0 0 168.221 1.744 10 30 ADEERN CCO[C@@H](C#N)c1cscn1 126979728 343802090 /nfs/dbraw/zinc/80/20/90/343802090.db2.gz IYHJUFRSLJATJH-ZETCQYMHSA-N 0 0 168.221 1.744 10 30 ADEERN CO[C@@H](C#N)c1cscn1 126978275 343802357 /nfs/dbraw/zinc/80/23/57/343802357.db2.gz UUTLHZGKGSDOAI-LURJTMIESA-N 0 0 154.194 1.354 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1cscn1 127020105 343802646 /nfs/dbraw/zinc/80/26/46/343802646.db2.gz PNJJFVAVSCRTBC-POYBYMJQSA-N 0 0 182.248 1.726 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1cscn1 127019677 343802757 /nfs/dbraw/zinc/80/27/57/343802757.db2.gz PNJJFVAVSCRTBC-XPUUQOCRSA-N 0 0 182.248 1.726 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1cscn1 127020335 343802809 /nfs/dbraw/zinc/80/28/09/343802809.db2.gz PNJJFVAVSCRTBC-HTRCEHHLSA-N 0 0 182.248 1.726 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1cscn1 127019897 343802829 /nfs/dbraw/zinc/80/28/29/343802829.db2.gz PNJJFVAVSCRTBC-SVRRBLITSA-N 0 0 182.248 1.726 10 30 ADEERN C#CCN(C)c1ccccc1C=O 127036086 343803101 /nfs/dbraw/zinc/80/31/01/343803101.db2.gz KPUNZSBWAWDCFM-UHFFFAOYSA-N 0 0 173.215 1.569 10 30 ADEERN CC(C)(C#N)[C@@H](O)c1cscn1 127023913 343803289 /nfs/dbraw/zinc/80/32/89/343803289.db2.gz JLPBNIINKDMNNZ-ZETCQYMHSA-N 0 0 182.248 1.726 10 30 ADEERN C[C@H](C#N)[C@H](O)c1cscn1 127025521 343803298 /nfs/dbraw/zinc/80/32/98/343803298.db2.gz DYYUOZZSWMKZEY-VDTYLAMSSA-N 0 0 168.221 1.336 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1cscn1 127025333 343803310 /nfs/dbraw/zinc/80/33/10/343803310.db2.gz DYYUOZZSWMKZEY-FSPLSTOPSA-N 0 0 168.221 1.336 10 30 ADEERN CC(C)(C#N)[C@H](O)c1cscn1 127023777 343803317 /nfs/dbraw/zinc/80/33/17/343803317.db2.gz JLPBNIINKDMNNZ-SSDOTTSWSA-N 0 0 182.248 1.726 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1cscn1 127025725 343803320 /nfs/dbraw/zinc/80/33/20/343803320.db2.gz DYYUOZZSWMKZEY-CAHLUQPWSA-N 0 0 168.221 1.336 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1cscn1 127025974 343803330 /nfs/dbraw/zinc/80/33/30/343803330.db2.gz DYYUOZZSWMKZEY-IYSWYEEDSA-N 0 0 168.221 1.336 10 30 ADEERN O=C(NO)C1CCC(F)(F)CC1 127075204 343803676 /nfs/dbraw/zinc/80/36/76/343803676.db2.gz ZPLSQFDTBGRNMV-UHFFFAOYSA-N 0 0 179.166 1.317 10 30 ADEERN C[C@@H](O)c1ccc(OCC#N)c(F)c1 127075693 343803814 /nfs/dbraw/zinc/80/38/14/343803814.db2.gz LMBFQEKZIKUCQB-SSDOTTSWSA-N 0 0 195.193 1.781 10 30 ADEERN C[C@H](O)c1ccc(OCC#N)c(F)c1 127075483 343803850 /nfs/dbraw/zinc/80/38/50/343803850.db2.gz LMBFQEKZIKUCQB-ZETCQYMHSA-N 0 0 195.193 1.781 10 30 ADEERN C#CCNc1ccc([N+](=O)[O-])c(F)c1 127075717 343803852 /nfs/dbraw/zinc/80/38/52/343803852.db2.gz MQTPKSFNAJBUDX-UHFFFAOYSA-N 0 0 194.165 1.779 10 30 ADEERN C=CC(=O)c1occc1C 127127549 343804869 /nfs/dbraw/zinc/80/48/69/343804869.db2.gz CWUDRXJSSPSGJM-UHFFFAOYSA-N 0 0 136.150 1.957 10 30 ADEERN C[C@H]1CCCN1c1nn(C)cc1C#N 127152722 343805373 /nfs/dbraw/zinc/80/53/73/343805373.db2.gz UYIYZPFBPPMMRA-QMMMGPOBSA-N 0 0 190.250 1.280 10 30 ADEERN Cn1cc(C#N)c(N2CC(C)(C)C2)n1 127150330 343805413 /nfs/dbraw/zinc/80/54/13/343805413.db2.gz SEHUVNJCFRKQAO-UHFFFAOYSA-N 0 0 190.250 1.138 10 30 ADEERN CC[C@H](C)Nc1nn(C)cc1C#N 127149817 343805486 /nfs/dbraw/zinc/80/54/86/343805486.db2.gz AWDVPJABVGUMBG-ZETCQYMHSA-N 0 0 178.239 1.502 10 30 ADEERN CC[C@@H](C)Nc1nn(C)cc1C#N 127149605 343805545 /nfs/dbraw/zinc/80/55/45/343805545.db2.gz AWDVPJABVGUMBG-SSDOTTSWSA-N 0 0 178.239 1.502 10 30 ADEERN CCC(CC)Nc1nn(C)cc1C#N 127152256 343805589 /nfs/dbraw/zinc/80/55/89/343805589.db2.gz PDXKDVXGNFKSBV-UHFFFAOYSA-N 0 0 192.266 1.892 10 30 ADEERN C[C@@H]1CCCN1c1nn(C)cc1C#N 127152495 343805597 /nfs/dbraw/zinc/80/55/97/343805597.db2.gz UYIYZPFBPPMMRA-MRVPVSSYSA-N 0 0 190.250 1.280 10 30 ADEERN Cn1cc(C#N)c(NC2CCCC2)n1 127150071 343805710 /nfs/dbraw/zinc/80/57/10/343805710.db2.gz HZPSSZMITWGYHJ-UHFFFAOYSA-N 0 0 190.250 1.646 10 30 ADEERN CC(C)Nc1nn(C)cc1C#N 127151793 343805758 /nfs/dbraw/zinc/80/57/58/343805758.db2.gz MHQKVQVNUJIYRN-UHFFFAOYSA-N 0 0 164.212 1.112 10 30 ADEERN CC[C@H](C)N[C@@]1(C#N)C[C@H](C)N(C)C1 127168646 343806076 /nfs/dbraw/zinc/80/60/76/343806076.db2.gz RFUYQXKXJNXYBD-GARJFASQSA-N 0 0 195.310 1.361 10 30 ADEERN CC[C@H](C)N[C@]1(C#N)C[C@H](C)N(C)C1 127168321 343806230 /nfs/dbraw/zinc/80/62/30/343806230.db2.gz RFUYQXKXJNXYBD-DCAQKATOSA-N 0 0 195.310 1.361 10 30 ADEERN C=C(Cl)CNc1ccnc(C)n1 127197621 343806743 /nfs/dbraw/zinc/80/67/43/343806743.db2.gz BGBVAQOYYLBPKT-UHFFFAOYSA-N 0 0 183.642 1.949 10 30 ADEERN C=C(Cl)CNc1cccnn1 127197119 343806806 /nfs/dbraw/zinc/80/68/06/343806806.db2.gz DCADRCPARXIDRC-UHFFFAOYSA-N 0 0 169.615 1.641 10 30 ADEERN C=CC[C@H](C)Nc1cccnn1 127194931 343806838 /nfs/dbraw/zinc/80/68/38/343806838.db2.gz XTWYUTAYYWPVCF-QMMMGPOBSA-N 0 0 163.224 1.853 10 30 ADEERN C=CC[C@@H](C)Nc1cccnn1 127195172 343806845 /nfs/dbraw/zinc/80/68/45/343806845.db2.gz XTWYUTAYYWPVCF-MRVPVSSYSA-N 0 0 163.224 1.853 10 30 ADEERN C#CC[C@H](CC)Nc1nccc(C)n1 127220586 343807396 /nfs/dbraw/zinc/80/73/96/343807396.db2.gz WDJNZSZXNNUHQH-JTQLQIEISA-N 0 0 189.262 1.999 10 30 ADEERN C#CC[C@@H](CC)Nc1cncc(N)n1 127225610 343807842 /nfs/dbraw/zinc/80/78/42/343807842.db2.gz DJICXVCQKSCFAY-MRVPVSSYSA-N 0 0 190.250 1.273 10 30 ADEERN C#CC[C@H](C)Nc1nc(C)cc(C)n1 127307690 343809600 /nfs/dbraw/zinc/80/96/00/343809600.db2.gz XQJCSJFKKWECBW-QMMMGPOBSA-N 0 0 189.262 1.917 10 30 ADEERN C#CC[C@H](C)Nc1nc(C)ns1 127318664 343809558 /nfs/dbraw/zinc/80/95/58/343809558.db2.gz LIRBUJGIZISZGG-LURJTMIESA-N 0 0 181.264 1.670 10 30 ADEERN C#CC[C@@H](C)Nc1nccc(C)n1 127318457 343809566 /nfs/dbraw/zinc/80/95/66/343809566.db2.gz GXLIWHFHNYZUME-MRVPVSSYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC[C@@H](C)Nc1ccnc(C)n1 127328746 343809572 /nfs/dbraw/zinc/80/95/72/343809572.db2.gz QKJFVJABNIGZIF-MRVPVSSYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC[C@H](C)Nc1nnc(C)s1 127313938 343809595 /nfs/dbraw/zinc/80/95/95/343809595.db2.gz KBBIROAXGGRHHW-LURJTMIESA-N 0 0 181.264 1.670 10 30 ADEERN C#CC[C@@H](C)Nc1nc(C)ns1 127318875 343809656 /nfs/dbraw/zinc/80/96/56/343809656.db2.gz LIRBUJGIZISZGG-ZCFIWIBFSA-N 0 0 181.264 1.670 10 30 ADEERN C#CC[C@H](C)Nc1cnccn1 127320127 343809684 /nfs/dbraw/zinc/80/96/84/343809684.db2.gz KAGJUHDQJFRSSA-QMMMGPOBSA-N 0 0 161.208 1.300 10 30 ADEERN C#CC[C@@H](C)Nc1nnc(C)s1 127314180 343809732 /nfs/dbraw/zinc/80/97/32/343809732.db2.gz KBBIROAXGGRHHW-ZCFIWIBFSA-N 0 0 181.264 1.670 10 30 ADEERN C#CC[C@@H](C)Nc1cccnn1 127309320 343809768 /nfs/dbraw/zinc/80/97/68/343809768.db2.gz BMARNYFUBBFZNW-MRVPVSSYSA-N 0 0 161.208 1.300 10 30 ADEERN C[C@H](C#N)Cn1cnc2c1CCCC2 127320628 343809781 /nfs/dbraw/zinc/80/97/81/343809781.db2.gz MYVKTGUFLFEETP-SECBINFHSA-N 0 0 189.262 1.922 10 30 ADEERN C#CC[C@H](C)Nc1ccnc(C)n1 127328529 343809785 /nfs/dbraw/zinc/80/97/85/343809785.db2.gz QKJFVJABNIGZIF-QMMMGPOBSA-N 0 0 175.235 1.609 10 30 ADEERN C[C@@H](C#N)Cn1cnc2c1CCCC2 127320833 343809817 /nfs/dbraw/zinc/80/98/17/343809817.db2.gz MYVKTGUFLFEETP-VIFPVBQESA-N 0 0 189.262 1.922 10 30 ADEERN C#CC[C@H](C)Nc1nccc(C)n1 127318243 343809837 /nfs/dbraw/zinc/80/98/37/343809837.db2.gz GXLIWHFHNYZUME-QMMMGPOBSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC[C@@H](C)Nc1cnccn1 127320361 343809840 /nfs/dbraw/zinc/80/98/40/343809840.db2.gz KAGJUHDQJFRSSA-MRVPVSSYSA-N 0 0 161.208 1.300 10 30 ADEERN C#CC[C@H](C)Nc1cccnn1 127309127 343809935 /nfs/dbraw/zinc/80/99/35/343809935.db2.gz BMARNYFUBBFZNW-QMMMGPOBSA-N 0 0 161.208 1.300 10 30 ADEERN C#CC[C@H](C)Nc1ncccc1C#N 127335600 343810169 /nfs/dbraw/zinc/81/01/69/343810169.db2.gz YXDXZIUYKFWNKS-VIFPVBQESA-N 0 0 185.230 1.777 10 30 ADEERN C#CC[C@@H](C)Nc1ccccn1 127330545 343810215 /nfs/dbraw/zinc/81/02/15/343810215.db2.gz JHNMYJOPAISGTF-SECBINFHSA-N 0 0 160.220 1.905 10 30 ADEERN C#CC[C@@H](C)Nc1cc(C)ncn1 127332936 343810222 /nfs/dbraw/zinc/81/02/22/343810222.db2.gz AWASWSZIHFMUNP-MRVPVSSYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC[C@H](C)Nc1ncccn1 127335147 343810253 /nfs/dbraw/zinc/81/02/53/343810253.db2.gz FJRKTYJKYJSFPN-QMMMGPOBSA-N 0 0 161.208 1.300 10 30 ADEERN C#CC[C@H](C)Nc1ccccn1 127330339 343810294 /nfs/dbraw/zinc/81/02/94/343810294.db2.gz JHNMYJOPAISGTF-VIFPVBQESA-N 0 0 160.220 1.905 10 30 ADEERN C#CC[C@@H](C)Nc1cc(C)nc(C)n1 127338132 343810403 /nfs/dbraw/zinc/81/04/03/343810403.db2.gz HNHMDQIXWROYNV-MRVPVSSYSA-N 0 0 189.262 1.917 10 30 ADEERN C#CC[C@@H](C)Nc1ncccc1C#N 127335844 343810463 /nfs/dbraw/zinc/81/04/63/343810463.db2.gz YXDXZIUYKFWNKS-SECBINFHSA-N 0 0 185.230 1.777 10 30 ADEERN C#CC[C@H](C)Nc1cc(CC)ncn1 127332271 343810475 /nfs/dbraw/zinc/81/04/75/343810475.db2.gz FNQYIWJXGNYKBB-VIFPVBQESA-N 0 0 189.262 1.863 10 30 ADEERN C#CC[C@H](C)Nc1cc(C)nc(C)n1 127337884 343810538 /nfs/dbraw/zinc/81/05/38/343810538.db2.gz HNHMDQIXWROYNV-QMMMGPOBSA-N 0 0 189.262 1.917 10 30 ADEERN C#CC[C@@H](C)Nc1cc(CC)ncn1 127332513 343810595 /nfs/dbraw/zinc/81/05/95/343810595.db2.gz FNQYIWJXGNYKBB-SECBINFHSA-N 0 0 189.262 1.863 10 30 ADEERN Cc1nc2c(n1CC=O)CCCC2 127351196 343810607 /nfs/dbraw/zinc/81/06/07/343810607.db2.gz CTZGQHSRKCXJDM-UHFFFAOYSA-N 0 0 178.235 1.269 10 30 ADEERN CC[C@H](C#N)N(C)C1CCC1 127432834 343811598 /nfs/dbraw/zinc/81/15/98/343811598.db2.gz GHZSYAMLNUZHGQ-MRVPVSSYSA-N 0 0 152.241 1.773 10 30 ADEERN CC[C@@H](C#N)N(C)C1CCC1 127432584 343811556 /nfs/dbraw/zinc/81/15/56/343811556.db2.gz GHZSYAMLNUZHGQ-QMMMGPOBSA-N 0 0 152.241 1.773 10 30 ADEERN C#CC(C)(C)NC(=O)NC1CCC1 127432730 343811744 /nfs/dbraw/zinc/81/17/44/343811744.db2.gz PZWCJQMRVHAHKU-UHFFFAOYSA-N 0 0 180.251 1.250 10 30 ADEERN SCCn1cnc2c1CCCC2 127429779 343811877 /nfs/dbraw/zinc/81/18/77/343811877.db2.gz MKYVNVZAJLNQPD-UHFFFAOYSA-N 0 0 182.292 1.692 10 30 ADEERN N#C[C@]1(N)CCc2cc(Cl)ccc21 127567143 343813739 /nfs/dbraw/zinc/81/37/39/343813739.db2.gz NOVAYMIQTJLEEX-SNVBAGLBSA-N 0 0 192.649 1.964 10 30 ADEERN N#C[C@@]1(N)CCc2cc(Cl)ccc21 127566862 343814091 /nfs/dbraw/zinc/81/40/91/343814091.db2.gz NOVAYMIQTJLEEX-JTQLQIEISA-N 0 0 192.649 1.964 10 30 ADEERN C#CCNc1ccc2c(n1)CCC2 127591988 343814564 /nfs/dbraw/zinc/81/45/64/343814564.db2.gz KCLWWPKRTUTUCY-UHFFFAOYSA-N 0 0 172.231 1.615 10 30 ADEERN COC[C@](C)(Br)C#N 127597342 343814593 /nfs/dbraw/zinc/81/45/93/343814593.db2.gz YCRQQWZXUXIGQB-RXMQYKEDSA-N 0 0 178.029 1.310 10 30 ADEERN COC[C@@](C)(Br)C#N 127597095 343814599 /nfs/dbraw/zinc/81/45/99/343814599.db2.gz YCRQQWZXUXIGQB-YFKPBYRVSA-N 0 0 178.029 1.310 10 30 ADEERN C=C(C)C[N@@H+]1CCCC[C@]1(C)C(=O)[O-] 127603628 343815051 /nfs/dbraw/zinc/81/50/51/343815051.db2.gz CTZFBBLBIZASMR-LLVKDONJSA-N 0 0 197.278 1.892 10 30 ADEERN C=C(C)C[N@@H+]1CCCC[C@@]1(C)C(=O)[O-] 127603357 343815278 /nfs/dbraw/zinc/81/52/78/343815278.db2.gz CTZFBBLBIZASMR-NSHDSACASA-N 0 0 197.278 1.892 10 30 ADEERN CC#CC[N@@H+]1CCCC[C@@]1(C)C(=O)[O-] 127622217 343815591 /nfs/dbraw/zinc/81/55/91/343815591.db2.gz IMNOJYMCOSVYJU-NSHDSACASA-N 0 0 195.262 1.339 10 30 ADEERN C=CC[N@H+]1CCCC[C@]1(C)C(=O)[O-] 127627033 343815633 /nfs/dbraw/zinc/81/56/33/343815633.db2.gz WMMJCOYEPCDDEE-SNVBAGLBSA-N 0 0 183.251 1.502 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCCC[C@@]1(C)C(=O)[O-] 127623492 343815697 /nfs/dbraw/zinc/81/56/97/343815697.db2.gz QPCCJWDLCUUJJV-KOLCDFICSA-N 0 0 197.278 1.890 10 30 ADEERN C#CCC[N@H+]1CCCC[C@@]1(C)C(=O)[O-] 127630145 343815743 /nfs/dbraw/zinc/81/57/43/343815743.db2.gz PRYFOACSQJJIDG-NSHDSACASA-N 0 0 195.262 1.339 10 30 ADEERN C#CCC[N@H+]1CCCC[C@]1(C)C(=O)[O-] 127629925 343815771 /nfs/dbraw/zinc/81/57/71/343815771.db2.gz PRYFOACSQJJIDG-LLVKDONJSA-N 0 0 195.262 1.339 10 30 ADEERN C=CC[N@H+]1CCCC[C@@]1(C)C(=O)[O-] 127627284 343815803 /nfs/dbraw/zinc/81/58/03/343815803.db2.gz WMMJCOYEPCDDEE-JTQLQIEISA-N 0 0 183.251 1.502 10 30 ADEERN C[C@@]1(C(=O)[O-])CCCC[N@@H+]1CCC#N 127638686 343815826 /nfs/dbraw/zinc/81/58/26/343815826.db2.gz KWAHUAVPBOXLAS-JTQLQIEISA-N 0 0 196.250 1.229 10 30 ADEERN C[C@]1(C(=O)[O-])CCCC[N@@H+]1CCC#N 127638452 343815843 /nfs/dbraw/zinc/81/58/43/343815843.db2.gz KWAHUAVPBOXLAS-SNVBAGLBSA-N 0 0 196.250 1.229 10 30 ADEERN CC#CC[N@@H+]1CCCC[C@]1(C)C(=O)[O-] 127622410 343815860 /nfs/dbraw/zinc/81/58/60/343815860.db2.gz IMNOJYMCOSVYJU-LLVKDONJSA-N 0 0 195.262 1.339 10 30 ADEERN C#CC[C@H](C)NC(=O)C1CC=CC1 127671615 343816281 /nfs/dbraw/zinc/81/62/81/343816281.db2.gz TYTUTWSCPDJQRT-VIFPVBQESA-N 0 0 177.247 1.481 10 30 ADEERN C#CC[C@@H](C)NC(=O)C1CC=CC1 127671810 343816322 /nfs/dbraw/zinc/81/63/22/343816322.db2.gz TYTUTWSCPDJQRT-SECBINFHSA-N 0 0 177.247 1.481 10 30 ADEERN C#CC[C@@H](C)NC(=O)c1ccncc1 127688789 343816890 /nfs/dbraw/zinc/81/68/90/343816890.db2.gz XQURYEDDECQSKC-SECBINFHSA-N 0 0 188.230 1.223 10 30 ADEERN C#CC[C@H](C)NC(=O)c1ccc[nH]1 127697375 343816894 /nfs/dbraw/zinc/81/68/94/343816894.db2.gz IIFRMHDSFWBSEB-QMMMGPOBSA-N 0 0 176.219 1.156 10 30 ADEERN Cn1ncnc1SCCCCC#N 127682936 343816979 /nfs/dbraw/zinc/81/69/79/343816979.db2.gz FUTZJAOJRJPFJV-UHFFFAOYSA-N 0 0 196.279 1.601 10 30 ADEERN C#CC[C@@H](C)NC(=O)C1CCCC1 127674161 343817051 /nfs/dbraw/zinc/81/70/51/343817051.db2.gz LMOMQMLZWBYOLC-SECBINFHSA-N 0 0 179.263 1.705 10 30 ADEERN C#CC[C@H](C)NC(=O)C1CCCC1 127674041 343817070 /nfs/dbraw/zinc/81/70/70/343817070.db2.gz LMOMQMLZWBYOLC-VIFPVBQESA-N 0 0 179.263 1.705 10 30 ADEERN C#CC[C@H](C)NC(=O)c1cc(C)no1 127728483 343817490 /nfs/dbraw/zinc/81/74/90/343817490.db2.gz TWNHWAZILRUGMZ-ZETCQYMHSA-N 0 0 192.218 1.125 10 30 ADEERN C[C@@H]1C[C@@](C#N)(N2CCCC2)CN1C 127714816 343817480 /nfs/dbraw/zinc/81/74/80/343817480.db2.gz CATKGCMCKKKLTC-MNOVXSKESA-N 0 0 193.294 1.069 10 30 ADEERN C[C@H]1C[C@@](C#N)(N2CCCC2)CN1C 127714969 343817506 /nfs/dbraw/zinc/81/75/06/343817506.db2.gz CATKGCMCKKKLTC-QWRGUYRKSA-N 0 0 193.294 1.069 10 30 ADEERN CCN(CC)[C@]1(C#N)C[C@H](C)N(C)C1 127713826 343817572 /nfs/dbraw/zinc/81/75/72/343817572.db2.gz ZVPWFZRJJOZICR-QWRGUYRKSA-N 0 0 195.310 1.315 10 30 ADEERN C#CC[C@@H](C)NC(=O)c1cc(C)no1 127728762 343817603 /nfs/dbraw/zinc/81/76/03/343817603.db2.gz TWNHWAZILRUGMZ-SSDOTTSWSA-N 0 0 192.218 1.125 10 30 ADEERN C[C@@H]1C[C@](C#N)(N2CCCC2)CN1C 127715129 343817632 /nfs/dbraw/zinc/81/76/32/343817632.db2.gz CATKGCMCKKKLTC-GHMZBOCLSA-N 0 0 193.294 1.069 10 30 ADEERN N#CC1(Br)CCOCC1 127713511 343817643 /nfs/dbraw/zinc/81/76/43/343817643.db2.gz DWCPNCXMBAVZLZ-UHFFFAOYSA-N 0 0 190.040 1.454 10 30 ADEERN C#CCCn1c2c(ccc1=O)CCC2 127710591 343817648 /nfs/dbraw/zinc/81/76/48/343817648.db2.gz LOBOBYORVBLIAE-UHFFFAOYSA-N 0 0 187.242 1.360 10 30 ADEERN CCN(CC)[C@@]1(C#N)C[C@@H](C)N(C)C1 127714541 343817670 /nfs/dbraw/zinc/81/76/70/343817670.db2.gz ZVPWFZRJJOZICR-GHMZBOCLSA-N 0 0 195.310 1.315 10 30 ADEERN N#CCCn1c2c(ccc1=O)CCC2 127702513 343817710 /nfs/dbraw/zinc/81/77/10/343817710.db2.gz YAMYYFFKITZKGZ-UHFFFAOYSA-N 0 0 188.230 1.251 10 30 ADEERN CCN(CC)[C@@]1(C#N)C[C@H](C)N(C)C1 127714065 343817722 /nfs/dbraw/zinc/81/77/22/343817722.db2.gz ZVPWFZRJJOZICR-WDEREUQCSA-N 0 0 195.310 1.315 10 30 ADEERN O=c1ccc2c(n1CCS)CCC2 127717050 343817825 /nfs/dbraw/zinc/81/78/25/343817825.db2.gz CQBLYUAEIFXIFE-UHFFFAOYSA-N 0 0 195.287 1.267 10 30 ADEERN C#CC[C@@H](C)NC(=O)c1ccc[nH]1 127697567 343817873 /nfs/dbraw/zinc/81/78/73/343817873.db2.gz IIFRMHDSFWBSEB-MRVPVSSYSA-N 0 0 176.219 1.156 10 30 ADEERN C[C@H]1C[C@](C#N)(N2CCCC2)CN1C 127715439 343817892 /nfs/dbraw/zinc/81/78/92/343817892.db2.gz CATKGCMCKKKLTC-WDEREUQCSA-N 0 0 193.294 1.069 10 30 ADEERN CCN(CC)[C@]1(C#N)C[C@@H](C)N(C)C1 127714333 343817901 /nfs/dbraw/zinc/81/79/01/343817901.db2.gz ZVPWFZRJJOZICR-MNOVXSKESA-N 0 0 195.310 1.315 10 30 ADEERN C#CC[C@@H](N)c1nc(C(C)C)no1 127740920 343818469 /nfs/dbraw/zinc/81/84/69/343818469.db2.gz JQHRCSMBHORDCP-SSDOTTSWSA-N 0 0 179.223 1.216 10 30 ADEERN C#C[C@H]1CC[C@H](C)O1 130334616 343866674 /nfs/dbraw/zinc/86/66/74/343866674.db2.gz IUXXTMAUBVPJMH-BQBZGAKWSA-N 0 0 110.156 1.187 10 30 ADEERN C#CC[C@H](N)c1nc(C(C)C)no1 127741114 343818570 /nfs/dbraw/zinc/81/85/70/343818570.db2.gz JQHRCSMBHORDCP-ZETCQYMHSA-N 0 0 179.223 1.216 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@H]1C[C@@H]1C 127740416 343818634 /nfs/dbraw/zinc/81/86/34/343818634.db2.gz VCJQCTUMVGZPSG-CIUDSAMLSA-N 0 0 165.236 1.170 10 30 ADEERN CC(C)[C@H]1CCN(C(=O)CS)C1 127798591 343818823 /nfs/dbraw/zinc/81/88/23/343818823.db2.gz NZYBKXKEQRZHJJ-QMMMGPOBSA-N 0 0 187.308 1.421 10 30 ADEERN C#CC[C@@H](N)c1nc(C2CCC2)no1 127767800 343818894 /nfs/dbraw/zinc/81/88/94/343818894.db2.gz MHIHWRQQFFRDCN-MRVPVSSYSA-N 0 0 191.234 1.360 10 30 ADEERN C#CC[C@H](C)NC(=O)C(C)C 127780801 343818987 /nfs/dbraw/zinc/81/89/87/343818987.db2.gz XFAVLNUZLTZRGB-QMMMGPOBSA-N 0 0 153.225 1.170 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@H]1CC=CCC1 127779151 343819021 /nfs/dbraw/zinc/81/90/21/343819021.db2.gz UWIPDRAAELWUSF-MNOVXSKESA-N 0 0 191.274 1.871 10 30 ADEERN CC(C)[C@@H]1CCN(C(=O)CS)C1 127798373 343819064 /nfs/dbraw/zinc/81/90/64/343819064.db2.gz NZYBKXKEQRZHJJ-MRVPVSSYSA-N 0 0 187.308 1.421 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@@H]1CC=CCC1 127779351 343819086 /nfs/dbraw/zinc/81/90/86/343819086.db2.gz UWIPDRAAELWUSF-WDEREUQCSA-N 0 0 191.274 1.871 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@H]1CC=CCC1 127778918 343819104 /nfs/dbraw/zinc/81/91/04/343819104.db2.gz UWIPDRAAELWUSF-QWRGUYRKSA-N 0 0 191.274 1.871 10 30 ADEERN C#CCC[C@@H](N)C(F)(F)F 127770870 343819114 /nfs/dbraw/zinc/81/91/14/343819114.db2.gz KCNPWJHOMSYLCR-RXMQYKEDSA-N 0 0 151.131 1.289 10 30 ADEERN C#CC[C@@H](C)NC(=O)C(C)C 127781048 343819120 /nfs/dbraw/zinc/81/91/20/343819120.db2.gz XFAVLNUZLTZRGB-MRVPVSSYSA-N 0 0 153.225 1.170 10 30 ADEERN C#CCC[C@H](N)C(F)(F)F 127770644 343819153 /nfs/dbraw/zinc/81/91/53/343819153.db2.gz KCNPWJHOMSYLCR-YFKPBYRVSA-N 0 0 151.131 1.289 10 30 ADEERN CC#CCNC(=O)OC(C)C 127794005 343819167 /nfs/dbraw/zinc/81/91/67/343819167.db2.gz HUZXEZKKCNJRAZ-UHFFFAOYSA-N 0 0 155.197 1.144 10 30 ADEERN O=C[C@@H](O)Cc1ccc(F)c(F)c1 127834112 343819542 /nfs/dbraw/zinc/81/95/42/343819542.db2.gz PPGSQRMAAJXVKO-ZETCQYMHSA-N 0 0 186.157 1.067 10 30 ADEERN O=C[C@H](O)Cc1ccc(F)c(F)c1 127834333 343819627 /nfs/dbraw/zinc/81/96/27/343819627.db2.gz PPGSQRMAAJXVKO-SSDOTTSWSA-N 0 0 186.157 1.067 10 30 ADEERN N#C[C@@H](NC(=O)NC1CCC1)C1CC1 127916497 343820883 /nfs/dbraw/zinc/82/08/83/343820883.db2.gz ZCLKNPLDBGFTTO-SECBINFHSA-N 0 0 193.250 1.140 10 30 ADEERN C[C@H](C#N)CSc1ncnn1C 127910222 343820908 /nfs/dbraw/zinc/82/09/08/343820908.db2.gz YOVZVIXARFRADM-ZCFIWIBFSA-N 0 0 182.252 1.067 10 30 ADEERN N#C[C@H](NC(=O)NC1CCC1)C1CC1 127916294 343820913 /nfs/dbraw/zinc/82/09/13/343820913.db2.gz ZCLKNPLDBGFTTO-VIFPVBQESA-N 0 0 193.250 1.140 10 30 ADEERN CC(C)(C#N)NC(=O)NC1CCC1 127910895 343820932 /nfs/dbraw/zinc/82/09/32/343820932.db2.gz MRPJEJGGPXCGLH-UHFFFAOYSA-N 0 0 181.239 1.140 10 30 ADEERN C[C@@H](C#N)CSc1ncnn1C 127910416 343820990 /nfs/dbraw/zinc/82/09/90/343820990.db2.gz YOVZVIXARFRADM-LURJTMIESA-N 0 0 182.252 1.067 10 30 ADEERN N#C[C@H]1CCCN1C(=O)NC1CCC1 127915370 343820996 /nfs/dbraw/zinc/82/09/96/343820996.db2.gz QVBUVSLYUIDHSS-SECBINFHSA-N 0 0 193.250 1.236 10 30 ADEERN C[C@@H](CC#N)Sc1ncnn1C 127912090 343821141 /nfs/dbraw/zinc/82/11/41/343821141.db2.gz SAOMNNKXOSTXJP-LURJTMIESA-N 0 0 182.252 1.209 10 30 ADEERN N#C[C@@H]1CCCN1C(=O)NC1CCC1 127915604 343821163 /nfs/dbraw/zinc/82/11/63/343821163.db2.gz QVBUVSLYUIDHSS-VIFPVBQESA-N 0 0 193.250 1.236 10 30 ADEERN C#CC(=O)C[C@H]1CCCCO1 128014063 343822888 /nfs/dbraw/zinc/82/28/88/343822888.db2.gz XIYOSQWUPIUQNW-SECBINFHSA-N 0 0 152.193 1.148 10 30 ADEERN CC#CCC(=O)C[C@@H]1CCCCO1 127993513 343823113 /nfs/dbraw/zinc/82/31/13/343823113.db2.gz UWFWOBFZUGRDFN-NSHDSACASA-N 0 0 180.247 1.928 10 30 ADEERN C#CC(=O)C[C@@H]1CCCCO1 128013829 343823140 /nfs/dbraw/zinc/82/31/40/343823140.db2.gz XIYOSQWUPIUQNW-VIFPVBQESA-N 0 0 152.193 1.148 10 30 ADEERN CC#CCC(=O)C[C@H]1CCCCO1 127993760 343823177 /nfs/dbraw/zinc/82/31/77/343823177.db2.gz UWFWOBFZUGRDFN-LLVKDONJSA-N 0 0 180.247 1.928 10 30 ADEERN C=CC[C@@H]1NC(=O)N(C(C)(C)C)C1=O 128034935 343823372 /nfs/dbraw/zinc/82/33/72/343823372.db2.gz CNHUAXVGZWLIHU-ZETCQYMHSA-N 0 0 196.250 1.281 10 30 ADEERN C=CC[C@H]1NC(=O)N(C(C)(C)C)C1=O 128035223 343823494 /nfs/dbraw/zinc/82/34/94/343823494.db2.gz CNHUAXVGZWLIHU-SSDOTTSWSA-N 0 0 196.250 1.281 10 30 ADEERN C#CCC(=O)C[C@H]1CCCCO1 128027449 343823767 /nfs/dbraw/zinc/82/37/67/343823767.db2.gz RDPQJICNIWOWNE-SNVBAGLBSA-N 0 0 166.220 1.538 10 30 ADEERN C[C@H]1CC[C@H](NC(=O)CS)C1 128082504 343824003 /nfs/dbraw/zinc/82/40/03/343824003.db2.gz AUNUGFDFWDKJJJ-BQBZGAKWSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@H]1CC[C@@H](NC(=O)CS)C1 128082917 343824007 /nfs/dbraw/zinc/82/40/07/343824007.db2.gz AUNUGFDFWDKJJJ-NKWVEPMBSA-N 0 0 173.281 1.221 10 30 ADEERN CCNc1cc(C#N)ccc1N 128079393 343824087 /nfs/dbraw/zinc/82/40/87/343824087.db2.gz PCEBMLYZJQUZKL-UHFFFAOYSA-N 0 0 161.208 1.572 10 30 ADEERN C[C@@H]1CC[C@H](NC(=O)CS)C1 128082317 343824093 /nfs/dbraw/zinc/82/40/93/343824093.db2.gz AUNUGFDFWDKJJJ-RQJHMYQMSA-N 0 0 173.281 1.221 10 30 ADEERN CC1(C)CC[C@@H](NC(=O)CS)C1 128083352 343824114 /nfs/dbraw/zinc/82/41/14/343824114.db2.gz YZBOJOUWVAHKSG-SSDOTTSWSA-N 0 0 187.308 1.611 10 30 ADEERN N#Cc1cccc2[nH]c(N)nc12 128081645 343824150 /nfs/dbraw/zinc/82/41/50/343824150.db2.gz OPVANJDUDDBISG-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN CC1(C)CC[C@H](NC(=O)CS)C1 128083157 343824175 /nfs/dbraw/zinc/82/41/75/343824175.db2.gz YZBOJOUWVAHKSG-ZETCQYMHSA-N 0 0 187.308 1.611 10 30 ADEERN CCn1c(N)nc2c(C#N)cccc21 128081890 343824200 /nfs/dbraw/zinc/82/42/00/343824200.db2.gz IUCONSIISYTQMS-UHFFFAOYSA-N 0 0 186.218 1.510 10 30 ADEERN C[C@@H]1CC[C@@H](NC(=O)CS)C1 128082719 343824285 /nfs/dbraw/zinc/82/42/85/343824285.db2.gz AUNUGFDFWDKJJJ-RNFRBKRXSA-N 0 0 173.281 1.221 10 30 ADEERN Cn1c(=O)[nH]c2ccc(C#N)cc21 128100113 343824767 /nfs/dbraw/zinc/82/47/67/343824767.db2.gz GPLRPKXMMGUYLP-UHFFFAOYSA-N 0 0 173.175 1.151 10 30 ADEERN Cn1cc([C@H](N)C#N)c(C(C)(C)C)n1 128100276 343824785 /nfs/dbraw/zinc/82/47/85/343824785.db2.gz UUDLYEMFZILFOS-MRVPVSSYSA-N 0 0 192.266 1.241 10 30 ADEERN Cc1nn(C)cc1[C@@H](C#N)NC(C)C 128105307 343824790 /nfs/dbraw/zinc/82/47/90/343824790.db2.gz AOOKTURNVHDNHD-SNVBAGLBSA-N 0 0 192.266 1.291 10 30 ADEERN CSc1cc(C#N)ccc1N 128179687 343825708 /nfs/dbraw/zinc/82/57/08/343825708.db2.gz OVIFRHQONCVUTG-UHFFFAOYSA-N 0 0 164.233 1.862 10 30 ADEERN CSc1cccc(C#N)c1N 128179477 343825892 /nfs/dbraw/zinc/82/58/92/343825892.db2.gz PPLPNJFMMZFTOI-UHFFFAOYSA-N 0 0 164.233 1.862 10 30 ADEERN N#CCOc1cccc(Cl)c1CO 128163182 343825907 /nfs/dbraw/zinc/82/59/07/343825907.db2.gz VEKAQSCEVRGCMR-UHFFFAOYSA-N 0 0 197.621 1.735 10 30 ADEERN C=CCC(=O)CC#CC 128191829 343825940 /nfs/dbraw/zinc/82/59/40/343825940.db2.gz MDOIJNVGWIQDNN-UHFFFAOYSA-N 0 0 122.167 1.545 10 30 ADEERN C=CCC(=O)c1ccnn1C 128193324 343826356 /nfs/dbraw/zinc/82/63/56/343826356.db2.gz LLFCDRURKVHBAK-UHFFFAOYSA-N 0 0 150.181 1.179 10 30 ADEERN CC=CC(=O)c1cncnc1 128192850 343826366 /nfs/dbraw/zinc/82/63/66/343826366.db2.gz GABOXQZFVAETBE-UHFFFAOYSA-N 0 0 148.165 1.235 10 30 ADEERN C=CC[C@@H](O)COC(C)C 128287126 343827938 /nfs/dbraw/zinc/82/79/38/343827938.db2.gz HVTLPRUSDJUNCT-MRVPVSSYSA-N 0 0 144.214 1.348 10 30 ADEERN C=CC[C@H](O)COC(C)C 128287368 343828128 /nfs/dbraw/zinc/82/81/28/343828128.db2.gz HVTLPRUSDJUNCT-QMMMGPOBSA-N 0 0 144.214 1.348 10 30 ADEERN Cn1cc(C#N)c(C(C)(C)C)n1 128304316 343828636 /nfs/dbraw/zinc/82/86/36/343828636.db2.gz JCULXAZCSKVSRS-UHFFFAOYSA-N 0 0 163.224 1.589 10 30 ADEERN C=CC[C@H](O)CC#CC 128309781 343828884 /nfs/dbraw/zinc/82/88/84/343828884.db2.gz BQDWISQKMVHRGN-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN Cc1nn(C)cc1C(=O)[C@@H](C)CC#N 128359785 343829429 /nfs/dbraw/zinc/82/94/29/343829429.db2.gz HNQAGZHSYGWMMJ-ZETCQYMHSA-N 0 0 191.234 1.461 10 30 ADEERN Cc1nn(C)cc1C(=O)CCC#N 128359356 343829464 /nfs/dbraw/zinc/82/94/64/343829464.db2.gz YFDAAVMECRPHJV-UHFFFAOYSA-N 0 0 177.207 1.215 10 30 ADEERN Cc1nn(C)cc1C(=O)C[C@H](C)C#N 128360781 343829825 /nfs/dbraw/zinc/82/98/25/343829825.db2.gz LEAWTVANWBGGOT-ZETCQYMHSA-N 0 0 191.234 1.461 10 30 ADEERN Cc1nn(C)cc1C(=O)C[C@@H](C)C#N 128360638 343830061 /nfs/dbraw/zinc/83/00/61/343830061.db2.gz LEAWTVANWBGGOT-SSDOTTSWSA-N 0 0 191.234 1.461 10 30 ADEERN C=C[C@H](O)c1cn(C)nc1C(C)(C)C 128392080 343830571 /nfs/dbraw/zinc/83/05/71/343830571.db2.gz UFPTZISGGLDGOU-VIFPVBQESA-N 0 0 194.278 1.937 10 30 ADEERN C=C[C@@H](O)c1cn(C)nc1C(C)(C)C 128391885 343830626 /nfs/dbraw/zinc/83/06/26/343830626.db2.gz UFPTZISGGLDGOU-SECBINFHSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@H]1CCCN(CCS)C1=O 132134873 343894680 /nfs/dbraw/zinc/89/46/80/343894680.db2.gz CAIRQXGOQSDIOD-ZETCQYMHSA-N 0 0 173.281 1.175 10 30 ADEERN C#CC(C)(C)Nc1ncc(F)cn1 128464748 343832239 /nfs/dbraw/zinc/83/22/39/343832239.db2.gz COKYBQHUUJBOJY-UHFFFAOYSA-N 0 0 179.198 1.439 10 30 ADEERN C=C(C)[C@@H](O)c1cn(C)nc1C 128550634 343833370 /nfs/dbraw/zinc/83/33/70/343833370.db2.gz JQPKWWQDTKDLAI-SECBINFHSA-N 0 0 166.224 1.338 10 30 ADEERN C#CCC[C@@H](O)c1cn(C)nc1C 128552428 343833430 /nfs/dbraw/zinc/83/34/30/343833430.db2.gz YGHMSCLMNCSDSD-SNVBAGLBSA-N 0 0 178.235 1.175 10 30 ADEERN C=C(C)[C@H](O)c1cn(C)nc1C 128550842 343833464 /nfs/dbraw/zinc/83/34/64/343833464.db2.gz JQPKWWQDTKDLAI-VIFPVBQESA-N 0 0 166.224 1.338 10 30 ADEERN C#CCC[C@H](O)c1cn(C)nc1C 128552675 343833490 /nfs/dbraw/zinc/83/34/90/343833490.db2.gz YGHMSCLMNCSDSD-JTQLQIEISA-N 0 0 178.235 1.175 10 30 ADEERN [N-]=[N+]=Nc1ncc(F)cn1 128616899 343834981 /nfs/dbraw/zinc/83/49/81/343834981.db2.gz WZSQBYZHSXHRLS-UHFFFAOYSA-N 0 0 139.093 1.558 10 30 ADEERN Cc1cccc(N)c1O[C@H](C)C#N 128626271 343835214 /nfs/dbraw/zinc/83/52/14/343835214.db2.gz SSGUGSLCTBPHRC-MRVPVSSYSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1cccc(N)c1O[C@@H](C)C#N 128626065 343835460 /nfs/dbraw/zinc/83/54/60/343835460.db2.gz SSGUGSLCTBPHRC-QMMMGPOBSA-N 0 0 176.219 1.868 10 30 ADEERN Cc1cccc(N)c1OCC#N 128625371 343835517 /nfs/dbraw/zinc/83/55/17/343835517.db2.gz NYTQMMAPKGLRPI-UHFFFAOYSA-N 0 0 162.192 1.480 10 30 ADEERN C#CCOc1c(C)cccc1N 128629954 343835701 /nfs/dbraw/zinc/83/57/01/343835701.db2.gz NTSLYBFXAZZENO-UHFFFAOYSA-N 0 0 161.204 1.589 10 30 ADEERN CC#CCC(=O)C1(OC)CCCC1 128761973 343836828 /nfs/dbraw/zinc/83/68/28/343836828.db2.gz KISSEIXZTATKKM-UHFFFAOYSA-N 0 0 180.247 1.928 10 30 ADEERN C#CCC(=O)C1(OC)CCCC1 128739708 343836854 /nfs/dbraw/zinc/83/68/54/343836854.db2.gz CBNBVIJISFMLNS-UHFFFAOYSA-N 0 0 166.220 1.538 10 30 ADEERN C#CC(=O)C1(OC)CCCC1 128760336 343836890 /nfs/dbraw/zinc/83/68/90/343836890.db2.gz JLSXCGJMRYIUBF-UHFFFAOYSA-N 0 0 152.193 1.148 10 30 ADEERN C#CC(=O)[C@@H]1COc2ccccc21 128791935 343837267 /nfs/dbraw/zinc/83/72/67/343837267.db2.gz MBTOXHOFOIRIEZ-SECBINFHSA-N 0 0 172.183 1.365 10 30 ADEERN CCSCCN(CC)CCC#N 128782150 343837437 /nfs/dbraw/zinc/83/74/37/343837437.db2.gz CRXRYKPSHBWVDK-UHFFFAOYSA-N 0 0 186.324 1.975 10 30 ADEERN C#CC[C@H](O)C1(OC)CCCC1 128785926 343837462 /nfs/dbraw/zinc/83/74/62/343837462.db2.gz OBVHVBUQKZHMBR-VIFPVBQESA-N 0 0 168.236 1.330 10 30 ADEERN C#CC(=O)[C@H]1COc2ccccc21 128792185 343837482 /nfs/dbraw/zinc/83/74/82/343837482.db2.gz MBTOXHOFOIRIEZ-VIFPVBQESA-N 0 0 172.183 1.365 10 30 ADEERN C#CC[C@@H](O)C1(OC)CCCC1 128785700 343837504 /nfs/dbraw/zinc/83/75/04/343837504.db2.gz OBVHVBUQKZHMBR-SECBINFHSA-N 0 0 168.236 1.330 10 30 ADEERN C#CCC(=O)[C@H]1COc2ccccc21 128812965 343838058 /nfs/dbraw/zinc/83/80/58/343838058.db2.gz BKYRQYILSYNFGP-JTQLQIEISA-N 0 0 186.210 1.755 10 30 ADEERN C#CCC(=O)[C@@H]1COc2ccccc21 128812770 343838193 /nfs/dbraw/zinc/83/81/93/343838193.db2.gz BKYRQYILSYNFGP-SNVBAGLBSA-N 0 0 186.210 1.755 10 30 ADEERN C#CC[C@@H](O)[C@@H]1COc2ccccc21 128861739 343838632 /nfs/dbraw/zinc/83/86/32/343838632.db2.gz VBDLVCCKCSOSOB-GHMZBOCLSA-N 0 0 188.226 1.547 10 30 ADEERN C#CC[C@H](O)[C@H]1COc2ccccc21 128861952 343838670 /nfs/dbraw/zinc/83/86/70/343838670.db2.gz VBDLVCCKCSOSOB-QWRGUYRKSA-N 0 0 188.226 1.547 10 30 ADEERN C#CC[C@@H](O)[C@H]1COc2ccccc21 128862199 343838728 /nfs/dbraw/zinc/83/87/28/343838728.db2.gz VBDLVCCKCSOSOB-WDEREUQCSA-N 0 0 188.226 1.547 10 30 ADEERN Cn1cc([C@H]2CO2)c(C(C)(C)C)n1 128904442 343839957 /nfs/dbraw/zinc/83/99/57/343839957.db2.gz WWZKKWIJQCSFTK-MRVPVSSYSA-N 0 0 180.251 1.789 10 30 ADEERN Cn1cc([C@@H]2CO2)c(C(C)(C)C)n1 128904217 343840113 /nfs/dbraw/zinc/84/01/13/343840113.db2.gz WWZKKWIJQCSFTK-QMMMGPOBSA-N 0 0 180.251 1.789 10 30 ADEERN Cc1nn(C)cc1[C@@H]1OCC[C@H]1C#N 128930265 343840657 /nfs/dbraw/zinc/84/06/57/343840657.db2.gz JURRWSWXZGGTGO-WCBMZHEXSA-N 0 0 191.234 1.330 10 30 ADEERN Cc1nn(C)cc1[C@@H]1OCC[C@@H]1C#N 128930675 343840684 /nfs/dbraw/zinc/84/06/84/343840684.db2.gz JURRWSWXZGGTGO-PSASIEDQSA-N 0 0 191.234 1.330 10 30 ADEERN Cc1nn(C)cc1[C@H]1OCC[C@H]1C#N 128930049 343840706 /nfs/dbraw/zinc/84/07/06/343840706.db2.gz JURRWSWXZGGTGO-WPRPVWTQSA-N 0 0 191.234 1.330 10 30 ADEERN Cc1nn(C)cc1[C@H]1OCC[C@@H]1C#N 128930457 343840762 /nfs/dbraw/zinc/84/07/62/343840762.db2.gz JURRWSWXZGGTGO-SCZZXKLOSA-N 0 0 191.234 1.330 10 30 ADEERN C[C@H]1CC[C@@H](NCC#N)C1 128961231 343841275 /nfs/dbraw/zinc/84/12/75/343841275.db2.gz ZFJQQRVXIWPFGQ-JGVFFNPUSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H](C#N)N[C@H]1CC[C@@H](C)C1 128963268 343841464 /nfs/dbraw/zinc/84/14/64/343841464.db2.gz XQSUEEGDZZADPO-VGMNWLOBSA-N 0 0 152.241 1.677 10 30 ADEERN C[C@H]1CC[C@H](NCC#N)C1 128960855 343841509 /nfs/dbraw/zinc/84/15/09/343841509.db2.gz ZFJQQRVXIWPFGQ-YUMQZZPRSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H]1CC[C@@H](NCC#N)C1 128961019 343841514 /nfs/dbraw/zinc/84/15/14/343841514.db2.gz ZFJQQRVXIWPFGQ-HTQZYQBOSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H]1CC[C@H](NCC#N)C1 128960623 343841524 /nfs/dbraw/zinc/84/15/24/343841524.db2.gz ZFJQQRVXIWPFGQ-SFYZADRCSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H](C#N)N[C@@H]1CC[C@@H](C)C1 128963686 343841542 /nfs/dbraw/zinc/84/15/42/343841542.db2.gz XQSUEEGDZZADPO-HRDYMLBCSA-N 0 0 152.241 1.677 10 30 ADEERN CC1(C)CC[C@@H](NCC#N)C1 129000332 343842549 /nfs/dbraw/zinc/84/25/49/343842549.db2.gz VWSBKYNIRQKBKX-MRVPVSSYSA-N 0 0 152.241 1.678 10 30 ADEERN C=CCc1cnnn1-c1ccccc1 129101355 343843634 /nfs/dbraw/zinc/84/36/34/343843634.db2.gz GOHZSOCGJKFIPG-UHFFFAOYSA-N 0 0 185.230 1.996 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1cn(C)nc1C 129069441 343843673 /nfs/dbraw/zinc/84/36/73/343843673.db2.gz MTVUTEJNGHXUPU-PSASIEDQSA-N 0 0 193.250 1.312 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1cn(C)nc1C 129069216 343843683 /nfs/dbraw/zinc/84/36/83/343843683.db2.gz MTVUTEJNGHXUPU-WCBMZHEXSA-N 0 0 193.250 1.312 10 30 ADEERN C#CC[C@@H](C)Nc1ncc(Cl)cn1 129094220 343843720 /nfs/dbraw/zinc/84/37/20/343843720.db2.gz DRYAORQCCZPBGI-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC[C@H](C)Nc1ncc(Cl)cn1 129093980 343843765 /nfs/dbraw/zinc/84/37/65/343843765.db2.gz DRYAORQCCZPBGI-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1cn(C)nc1C 129068998 343843867 /nfs/dbraw/zinc/84/38/67/343843867.db2.gz MTVUTEJNGHXUPU-SCZZXKLOSA-N 0 0 193.250 1.312 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1cn(C)nc1C 129068806 343844039 /nfs/dbraw/zinc/84/40/39/343844039.db2.gz MTVUTEJNGHXUPU-WPRPVWTQSA-N 0 0 193.250 1.312 10 30 ADEERN CSCCN1CCCC[C@H]1C#N 129132587 343844254 /nfs/dbraw/zinc/84/42/54/343844254.db2.gz IRORLPHQEPZGBM-VIFPVBQESA-N 0 0 184.308 1.727 10 30 ADEERN CSCCN1CCCC[C@@H]1C#N 129132368 343844482 /nfs/dbraw/zinc/84/44/82/343844482.db2.gz IRORLPHQEPZGBM-SECBINFHSA-N 0 0 184.308 1.727 10 30 ADEERN CCC(CC)CN(C)CC#N 129113984 343844580 /nfs/dbraw/zinc/84/45/80/343844580.db2.gz GDTCAKQVMKINPP-UHFFFAOYSA-N 0 0 154.257 1.878 10 30 ADEERN CSC(=N[C@H]1CC[C@@H](C)C1)NC#N 129201331 343845600 /nfs/dbraw/zinc/84/56/00/343845600.db2.gz JHBWUPQXZCKKCQ-SFYZADRCSA-N 0 0 197.307 1.965 10 30 ADEERN CSC(=N[C@H]1CC[C@H](C)C1)NC#N 129201628 343845641 /nfs/dbraw/zinc/84/56/41/343845641.db2.gz JHBWUPQXZCKKCQ-YUMQZZPRSA-N 0 0 197.307 1.965 10 30 ADEERN CSC(=N[C@@H]1CC[C@H](C)C1)NC#N 129202024 343845719 /nfs/dbraw/zinc/84/57/19/343845719.db2.gz JHBWUPQXZCKKCQ-JGVFFNPUSA-N 0 0 197.307 1.965 10 30 ADEERN Cc1cc(F)ccc1OC[C@@H]1CO1 129230606 343846272 /nfs/dbraw/zinc/84/62/72/343846272.db2.gz UVFSJLVVZGEBRO-VIFPVBQESA-N 0 0 182.194 1.912 10 30 ADEERN Cc1cc(F)ccc1OC[C@H]1CO1 129230845 343846540 /nfs/dbraw/zinc/84/65/40/343846540.db2.gz UVFSJLVVZGEBRO-SECBINFHSA-N 0 0 182.194 1.912 10 30 ADEERN Cc1cc(F)ccc1OC[C@@H](N)C#N 129291157 343847604 /nfs/dbraw/zinc/84/76/04/343847604.db2.gz ZNVWLYKCANTVDL-VIFPVBQESA-N 0 0 194.209 1.364 10 30 ADEERN Cc1cc(F)ccc1OC[C@H](N)C#N 129290909 343847770 /nfs/dbraw/zinc/84/77/70/343847770.db2.gz ZNVWLYKCANTVDL-SECBINFHSA-N 0 0 194.209 1.364 10 30 ADEERN C=CCC(=O)Nc1n[nH]cc1C 129319286 343847958 /nfs/dbraw/zinc/84/79/58/343847958.db2.gz DNKMXRQQONJHDK-UHFFFAOYSA-N 0 0 165.196 1.233 10 30 ADEERN C=CCOC(=O)Nc1n[nH]cc1C 129319735 343847985 /nfs/dbraw/zinc/84/79/85/343847985.db2.gz HGOQIDSDWYSHNH-UHFFFAOYSA-N 0 0 181.195 1.453 10 30 ADEERN C=CCOC(=O)Nc1n[nH]c(C)c1C 129316999 343848074 /nfs/dbraw/zinc/84/80/74/343848074.db2.gz NYSUZUAIGSWCMR-UHFFFAOYSA-N 0 0 195.222 1.761 10 30 ADEERN C=CCC(=O)Nc1cc(CC)[nH]n1 129305374 343848123 /nfs/dbraw/zinc/84/81/23/343848123.db2.gz DFEQXEWCIQCKQZ-UHFFFAOYSA-N 0 0 179.223 1.487 10 30 ADEERN C=CCC(=O)Nc1n[nH]c(C)c1C 129316483 343848147 /nfs/dbraw/zinc/84/81/47/343848147.db2.gz PKHTUOMJDKDKHV-UHFFFAOYSA-N 0 0 179.223 1.541 10 30 ADEERN C#CC(=O)Nc1cc(C(C)(C)C)[nH]n1 129315580 343848176 /nfs/dbraw/zinc/84/81/76/343848176.db2.gz DDYJWHHEBNIJGP-UHFFFAOYSA-N 0 0 191.234 1.279 10 30 ADEERN N#Cc1ccc(Cl)cc1OCC=O 129329296 343848197 /nfs/dbraw/zinc/84/81/97/343848197.db2.gz INWYPCCGGKLCAI-UHFFFAOYSA-N 0 0 195.605 1.789 10 30 ADEERN CC(C)(C#N)CN1CCCCC1=O 129305358 343848208 /nfs/dbraw/zinc/84/82/08/343848208.db2.gz QXUDHBVXBDXXMG-UHFFFAOYSA-N 0 0 180.251 1.549 10 30 ADEERN CC(C)(C#N)CN1CC2(CC2)C1 129308433 343848248 /nfs/dbraw/zinc/84/82/48/343848248.db2.gz MZYCZOGAZSYTKG-UHFFFAOYSA-N 0 0 164.252 1.632 10 30 ADEERN C=CCC(=O)Nc1n[nH]cc1CC 129323317 343848260 /nfs/dbraw/zinc/84/82/60/343848260.db2.gz COOPJOZUCURCPH-UHFFFAOYSA-N 0 0 179.223 1.487 10 30 ADEERN Cc1ccc2c(c1)[C@](N)(C#N)CC2 129373993 343849089 /nfs/dbraw/zinc/84/90/89/343849089.db2.gz HJEBKVPUBOMOHD-LLVKDONJSA-N 0 0 172.231 1.619 10 30 ADEERN CC#CC[C@H](NN)c1sccc1C 129413985 343849354 /nfs/dbraw/zinc/84/93/54/343849354.db2.gz LFPALNJGZSKDQL-VIFPVBQESA-N 0 0 194.303 1.974 10 30 ADEERN O=C[C@@H](O)C1CCCCCC1 129380871 343849361 /nfs/dbraw/zinc/84/93/61/343849361.db2.gz CDHZOIOPKQZVBC-SECBINFHSA-N 0 0 156.225 1.517 10 30 ADEERN O=C[C@H](O)C1CCCCCC1 129381095 343849386 /nfs/dbraw/zinc/84/93/86/343849386.db2.gz CDHZOIOPKQZVBC-VIFPVBQESA-N 0 0 156.225 1.517 10 30 ADEERN CC#CC[C@@H](NN)c1sccc1C 129414190 343849481 /nfs/dbraw/zinc/84/94/81/343849481.db2.gz LFPALNJGZSKDQL-SECBINFHSA-N 0 0 194.303 1.974 10 30 ADEERN C[C@](O)(C=O)C1CCCCCC1 129384116 343849505 /nfs/dbraw/zinc/84/95/05/343849505.db2.gz LVQZLVXJGFBRGH-JTQLQIEISA-N 0 0 170.252 1.907 10 30 ADEERN CC#CC[C@H](NN)[C@@]1(C)CCCS1 129426449 343849861 /nfs/dbraw/zinc/84/98/61/343849861.db2.gz QZAGWVHUSVUJJD-VHSXEESVSA-N 0 0 198.335 1.517 10 30 ADEERN CC#CC[C@H](NN)[C@]1(C)CCCS1 129425965 343849972 /nfs/dbraw/zinc/84/99/72/343849972.db2.gz QZAGWVHUSVUJJD-UWVGGRQHSA-N 0 0 198.335 1.517 10 30 ADEERN CC#CC[C@H](NN)C1C(C)(C)C1(C)C 129425507 343850030 /nfs/dbraw/zinc/85/00/30/343850030.db2.gz HGOHKOTVBZKBJG-VIFPVBQESA-N 0 0 194.322 1.914 10 30 ADEERN CC#CC[C@@H](NN)C1C(C)(C)C1(C)C 129425735 343850156 /nfs/dbraw/zinc/85/01/56/343850156.db2.gz HGOHKOTVBZKBJG-SECBINFHSA-N 0 0 194.322 1.914 10 30 ADEERN CC#CC[C@@H](NN)[C@@]1(C)CCCS1 129426695 343850176 /nfs/dbraw/zinc/85/01/76/343850176.db2.gz QZAGWVHUSVUJJD-NXEZZACHSA-N 0 0 198.335 1.517 10 30 ADEERN CCc1cc(C#N)c(NC)nc1C 129515169 343851728 /nfs/dbraw/zinc/85/17/28/343851728.db2.gz VORRVVAJBRDEHM-UHFFFAOYSA-N 0 0 175.235 1.866 10 30 ADEERN COC(=O)[C@@H](C#N)C1CCCCC1 129581853 343852909 /nfs/dbraw/zinc/85/29/09/343852909.db2.gz FJEDWMVYUGKGLT-VIFPVBQESA-N 0 0 181.235 1.879 10 30 ADEERN CS(=O)(=O)[C@@H](C#N)C1CCCC1 129586485 343853031 /nfs/dbraw/zinc/85/30/31/343853031.db2.gz XNMYMVJYPAYYQH-QMMMGPOBSA-N 0 0 187.264 1.113 10 30 ADEERN CS(=O)(=O)[C@H](C#N)C1CCCC1 129586723 343853174 /nfs/dbraw/zinc/85/31/74/343853174.db2.gz XNMYMVJYPAYYQH-MRVPVSSYSA-N 0 0 187.264 1.113 10 30 ADEERN COC(=O)[C@H](C#N)C1CCCCC1 129582081 343853202 /nfs/dbraw/zinc/85/32/02/343853202.db2.gz FJEDWMVYUGKGLT-SECBINFHSA-N 0 0 181.235 1.879 10 30 ADEERN C=C[C@@H](NN)c1ccc(Cl)nc1 129807925 343856543 /nfs/dbraw/zinc/85/65/43/343856543.db2.gz VVHLRUSFGWBMLS-SSDOTTSWSA-N 0 0 183.642 1.425 10 30 ADEERN CCCNc1cccnc1C#N 129801806 343856709 /nfs/dbraw/zinc/85/67/09/343856709.db2.gz KNUBPUAOOQDWSF-UHFFFAOYSA-N 0 0 161.208 1.775 10 30 ADEERN CC(C)Nc1cccnc1C#N 129802774 343856758 /nfs/dbraw/zinc/85/67/58/343856758.db2.gz QFLVVHJNADURMN-UHFFFAOYSA-N 0 0 161.208 1.774 10 30 ADEERN N#Cc1ncccc1NC1CC1 129803681 343856781 /nfs/dbraw/zinc/85/67/81/343856781.db2.gz JCEHMVLXGQGHDZ-UHFFFAOYSA-N 0 0 159.192 1.528 10 30 ADEERN CNC(=O)N(C)c1ccc(C#N)cc1 129803553 343856814 /nfs/dbraw/zinc/85/68/14/343856814.db2.gz OJDXLVRSIPIPOW-UHFFFAOYSA-N 0 0 189.218 1.334 10 30 ADEERN C=C[C@H](NN)c1ccc(Cl)nc1 129807695 343856851 /nfs/dbraw/zinc/85/68/51/343856851.db2.gz VVHLRUSFGWBMLS-ZETCQYMHSA-N 0 0 183.642 1.425 10 30 ADEERN CC(C)N(C)c1cccnc1C#N 129833720 343857379 /nfs/dbraw/zinc/85/73/79/343857379.db2.gz AGTGYWPXOVNTNX-UHFFFAOYSA-N 0 0 175.235 1.798 10 30 ADEERN C#CC(=O)c1ccc(OC)c(C)c1 129843276 343857475 /nfs/dbraw/zinc/85/74/75/343857475.db2.gz SANQXSHFGRLHHO-UHFFFAOYSA-N 0 0 174.199 1.820 10 30 ADEERN C=CCNc1cccnc1C#N 129849814 343857511 /nfs/dbraw/zinc/85/75/11/343857511.db2.gz NYXKTBOQWYYMDS-UHFFFAOYSA-N 0 0 159.192 1.551 10 30 ADEERN C#CCN(C)C(=O)c1sccc1N 129857353 343857994 /nfs/dbraw/zinc/85/79/94/343857994.db2.gz SHIGYVWOTUXNLK-UHFFFAOYSA-N 0 0 194.259 1.036 10 30 ADEERN CN(c1cccnc1C#N)C1CC1 129864541 343858214 /nfs/dbraw/zinc/85/82/14/343858214.db2.gz LGAVBFBBXDABDB-UHFFFAOYSA-N 0 0 173.219 1.552 10 30 ADEERN CN(CC1CC1)c1cccnc1C#N 129893753 343858603 /nfs/dbraw/zinc/85/86/03/343858603.db2.gz AXYLXMZGBFCULZ-UHFFFAOYSA-N 0 0 187.246 1.799 10 30 ADEERN C#CCN(C)C(=O)c1ccccc1F 129927101 343859448 /nfs/dbraw/zinc/85/94/48/343859448.db2.gz FXNHFLRFSQAYIX-UHFFFAOYSA-N 0 0 191.205 1.531 10 30 ADEERN C[C@H]1C[C@H]1Nc1cccnc1C#N 129986714 343859806 /nfs/dbraw/zinc/85/98/06/343859806.db2.gz SJEVRULVCNBRHF-IONNQARKSA-N 0 0 173.219 1.774 10 30 ADEERN CCSCCN(C)[C@@H](C)CC#N 129993275 343859809 /nfs/dbraw/zinc/85/98/09/343859809.db2.gz HLAVBZQMTFLCCE-VIFPVBQESA-N 0 0 186.324 1.973 10 30 ADEERN C[C@H]1C[C@@H]1Nc1cccnc1C#N 129986296 343859840 /nfs/dbraw/zinc/85/98/40/343859840.db2.gz SJEVRULVCNBRHF-CBAPKCEASA-N 0 0 173.219 1.774 10 30 ADEERN CCSCCN(C)[C@H](C)CC#N 129993507 343860065 /nfs/dbraw/zinc/86/00/65/343860065.db2.gz HLAVBZQMTFLCCE-SECBINFHSA-N 0 0 186.324 1.973 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@@]1(C)CCCO1 130034392 343860386 /nfs/dbraw/zinc/86/03/86/343860386.db2.gz RXQCEAJXQMIWCK-MWLCHTKSSA-N 0 0 195.262 1.084 10 30 ADEERN C#C[C@@H](NC)c1ccc(C)o1 130038579 343860483 /nfs/dbraw/zinc/86/04/83/343860483.db2.gz KJRDVPXKVOVWAX-MRVPVSSYSA-N 0 0 149.193 1.482 10 30 ADEERN C#CC(C)(C)Nc1cccnc1C#N 130027154 343860496 /nfs/dbraw/zinc/86/04/96/343860496.db2.gz WKCYZJDFUQQRJU-UHFFFAOYSA-N 0 0 185.230 1.777 10 30 ADEERN C#C[C@H](NC)c1ccc(C)o1 130038798 343860511 /nfs/dbraw/zinc/86/05/11/343860511.db2.gz KJRDVPXKVOVWAX-QMMMGPOBSA-N 0 0 149.193 1.482 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@]1(C)CCCO1 130033967 343860618 /nfs/dbraw/zinc/86/06/18/343860618.db2.gz RXQCEAJXQMIWCK-KOLCDFICSA-N 0 0 195.262 1.084 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@]1(C)CCCO1 130033771 343860694 /nfs/dbraw/zinc/86/06/94/343860694.db2.gz RXQCEAJXQMIWCK-ONGXEEELSA-N 0 0 195.262 1.084 10 30 ADEERN C#C[C@H]([NH3+])Cc1c(F)cccc1F 130061284 343861004 /nfs/dbraw/zinc/86/10/04/343861004.db2.gz CTEDGGAXTUWOMS-ZETCQYMHSA-N 0 0 181.185 1.468 10 30 ADEERN CC(C)C(C#N)=C(O)c1ncccn1 130045067 343861166 /nfs/dbraw/zinc/86/11/66/343861166.db2.gz JMAYDSDOXJXJIM-MRVPVSSYSA-N 0 0 189.218 1.455 10 30 ADEERN C#C[C@@H]([NH3+])Cc1c(F)cccc1F 130061505 343861334 /nfs/dbraw/zinc/86/13/34/343861334.db2.gz CTEDGGAXTUWOMS-SSDOTTSWSA-N 0 0 181.185 1.468 10 30 ADEERN CC(C)C(C#N)=C(O)c1ncccn1 130045311 343861408 /nfs/dbraw/zinc/86/14/08/343861408.db2.gz JMAYDSDOXJXJIM-QMMMGPOBSA-N 0 0 189.218 1.455 10 30 ADEERN C#C[C@@H]([NH3+])c1ccc(F)c(F)c1F 130101995 343861610 /nfs/dbraw/zinc/86/16/10/343861610.db2.gz BSUKDXYJNPXQFX-SSDOTTSWSA-N 0 0 185.148 1.737 10 30 ADEERN C#C[C@H]([NH3+])c1ccc(F)c(F)c1F 130101769 343861771 /nfs/dbraw/zinc/86/17/71/343861771.db2.gz BSUKDXYJNPXQFX-ZETCQYMHSA-N 0 0 185.148 1.737 10 30 ADEERN C=CCn1cncc1[C@@H](C)[NH3+] 130100954 343861650 /nfs/dbraw/zinc/86/16/50/343861650.db2.gz BVPNUGOALPXHKN-SSDOTTSWSA-N 0 0 151.213 1.089 10 30 ADEERN C#C[C@@H](NC)c1cccc(F)c1F 130090009 343861726 /nfs/dbraw/zinc/86/17/26/343861726.db2.gz AGTVCUXUNMUPOK-SECBINFHSA-N 0 0 181.185 1.859 10 30 ADEERN Cc1cnn(-c2cccnc2C#N)c1 130091962 343861800 /nfs/dbraw/zinc/86/18/00/343861800.db2.gz DPHNQISSIRPKHJ-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN C#C[C@H](NC)c1cccc(F)c1F 130089763 343861904 /nfs/dbraw/zinc/86/19/04/343861904.db2.gz AGTVCUXUNMUPOK-VIFPVBQESA-N 0 0 181.185 1.859 10 30 ADEERN Cc1nccn1-c1cccnc1C#N 130091280 343861933 /nfs/dbraw/zinc/86/19/33/343861933.db2.gz SRVTVLFDOZRSFR-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN Cc1ccn(-c2cccnc2C#N)n1 130095049 343862066 /nfs/dbraw/zinc/86/20/66/343862066.db2.gz PGWYZPZCAMGRBC-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN N#Cc1ncccc1-n1ccnc1 130090626 343862106 /nfs/dbraw/zinc/86/21/06/343862106.db2.gz ZJUFUCBSWLFICT-UHFFFAOYSA-N 0 0 170.175 1.139 10 30 ADEERN C#C[C@H](N)c1ccc(CC)o1 130132051 343862320 /nfs/dbraw/zinc/86/23/20/343862320.db2.gz VNUOJMPVEMONSS-QMMMGPOBSA-N 0 0 149.193 1.475 10 30 ADEERN C#C[C@@H](N)c1ccc(C)o1 130120160 343862476 /nfs/dbraw/zinc/86/24/76/343862476.db2.gz PSAZEMIGEXIFIA-SSDOTTSWSA-N 0 0 135.166 1.221 10 30 ADEERN C=CCCOc1cccnc1C#N 130128916 343862495 /nfs/dbraw/zinc/86/24/95/343862495.db2.gz BUKZZGGHNRXLCV-UHFFFAOYSA-N 0 0 174.203 1.908 10 30 ADEERN C#C[C@H](N)c1ccc(C)o1 130120400 343862549 /nfs/dbraw/zinc/86/25/49/343862549.db2.gz PSAZEMIGEXIFIA-ZETCQYMHSA-N 0 0 135.166 1.221 10 30 ADEERN C#C[C@@H](N)c1ccc(CC)o1 130131836 343862713 /nfs/dbraw/zinc/86/27/13/343862713.db2.gz VNUOJMPVEMONSS-MRVPVSSYSA-N 0 0 149.193 1.475 10 30 ADEERN C#C[C@@H](N)c1sccc1OC 130137546 343863181 /nfs/dbraw/zinc/86/31/81/343863181.db2.gz RGWBAFJIFSARHJ-ZCFIWIBFSA-N 0 0 167.233 1.390 10 30 ADEERN C#C[C@@H](NCC)C(F)(F)F 130148330 343863187 /nfs/dbraw/zinc/86/31/87/343863187.db2.gz CJOJPZQUJUQREX-RXMQYKEDSA-N 0 0 151.131 1.160 10 30 ADEERN N#Cc1ncccc1OC1CCC1 130146923 343863217 /nfs/dbraw/zinc/86/32/17/343863217.db2.gz OSDRZGGXKHDCEM-UHFFFAOYSA-N 0 0 174.203 1.885 10 30 ADEERN C#C[C@H](NCC)C(F)(F)F 130148115 343863345 /nfs/dbraw/zinc/86/33/45/343863345.db2.gz CJOJPZQUJUQREX-YFKPBYRVSA-N 0 0 151.131 1.160 10 30 ADEERN C#C[C@H](N)c1sccc1OC 130137750 343863469 /nfs/dbraw/zinc/86/34/69/343863469.db2.gz RGWBAFJIFSARHJ-LURJTMIESA-N 0 0 167.233 1.390 10 30 ADEERN COCCCOc1cccnc1C#N 130136395 343863477 /nfs/dbraw/zinc/86/34/77/343863477.db2.gz FJCGJFNQCVSCQQ-UHFFFAOYSA-N 0 0 192.218 1.369 10 30 ADEERN C#CCN(CC)c1ncccc1C#N 130182264 343863580 /nfs/dbraw/zinc/86/35/80/343863580.db2.gz CISRNEASZOIJBP-UHFFFAOYSA-N 0 0 185.230 1.413 10 30 ADEERN N#C[C@@H](CO)Nc1ccc(F)cc1 130181067 343863625 /nfs/dbraw/zinc/86/36/25/343863625.db2.gz GSOSYXZZQDTGJM-VIFPVBQESA-N 0 0 180.182 1.122 10 30 ADEERN N#C[C@H](CO)Nc1cccc(Cl)c1 130183570 343863664 /nfs/dbraw/zinc/86/36/64/343863664.db2.gz XMNADAMWMXXKQD-SECBINFHSA-N 0 0 196.637 1.636 10 30 ADEERN C#CCN(CC)c1ccc(C#N)nc1 130182709 343863669 /nfs/dbraw/zinc/86/36/69/343863669.db2.gz GUDRMZRGIYLLMD-UHFFFAOYSA-N 0 0 185.230 1.413 10 30 ADEERN Cc1cccc(N[C@@H](C#N)CO)c1 130182911 343863674 /nfs/dbraw/zinc/86/36/74/343863674.db2.gz RANPDQHCOZWLFA-JTQLQIEISA-N 0 0 176.219 1.291 10 30 ADEERN Cc1ccccc1N[C@H](C#N)CO 130184944 343863691 /nfs/dbraw/zinc/86/36/91/343863691.db2.gz ZIUHFNDPRPUDNQ-SECBINFHSA-N 0 0 176.219 1.291 10 30 ADEERN Cc1ccc(N[C@@H](C#N)CO)cc1 130180628 343863695 /nfs/dbraw/zinc/86/36/95/343863695.db2.gz QANUTYAOAYUCIR-JTQLQIEISA-N 0 0 176.219 1.291 10 30 ADEERN C#CCN(C)c1ccc(C#N)c(C)c1 130176187 343863741 /nfs/dbraw/zinc/86/37/41/343863741.db2.gz PXPWRHBIMLBOHP-UHFFFAOYSA-N 0 0 184.242 1.936 10 30 ADEERN N#C[C@H](CO)Nc1cccc(F)c1 130183145 343863777 /nfs/dbraw/zinc/86/37/77/343863777.db2.gz XORKMKIWMXELSD-SECBINFHSA-N 0 0 180.182 1.122 10 30 ADEERN C#CCN(C)c1ccc(C#N)cc1F 130176859 343863785 /nfs/dbraw/zinc/86/37/85/343863785.db2.gz UEZKJRABWNYYJE-UHFFFAOYSA-N 0 0 188.205 1.767 10 30 ADEERN N#C[C@@H](CO)Nc1cccc(F)c1 130183357 343863795 /nfs/dbraw/zinc/86/37/95/343863795.db2.gz XORKMKIWMXELSD-VIFPVBQESA-N 0 0 180.182 1.122 10 30 ADEERN C#CCN(CC)c1ccc(C#N)cn1 130181749 343863797 /nfs/dbraw/zinc/86/37/97/343863797.db2.gz XQWPKIYYMMCKFL-UHFFFAOYSA-N 0 0 185.230 1.413 10 30 ADEERN C#CCN(C)c1ccc(C#N)nc1 130178327 343863811 /nfs/dbraw/zinc/86/38/11/343863811.db2.gz ZMGAWUOKBOGWOA-UHFFFAOYSA-N 0 0 171.203 1.023 10 30 ADEERN N#C[C@H](CO)Nc1ccc(Cl)cc1 130181286 343863886 /nfs/dbraw/zinc/86/38/86/343863886.db2.gz HVOLBGBMPPDQHX-SECBINFHSA-N 0 0 196.637 1.636 10 30 ADEERN N#C[C@@H](CO)Nc1cccc(Cl)c1 130183796 343863893 /nfs/dbraw/zinc/86/38/93/343863893.db2.gz XMNADAMWMXXKQD-VIFPVBQESA-N 0 0 196.637 1.636 10 30 ADEERN C#CCN(CC)c1cnccc1C#N 130183144 343863931 /nfs/dbraw/zinc/86/39/31/343863931.db2.gz JBNDLAUBBPCXOA-UHFFFAOYSA-N 0 0 185.230 1.413 10 30 ADEERN C#CCN(C)c1cc(C)ccc1C#N 130175742 343863981 /nfs/dbraw/zinc/86/39/81/343863981.db2.gz SMLWONVVCKDSFP-UHFFFAOYSA-N 0 0 184.242 1.936 10 30 ADEERN N#C[C@H](CO)Nc1ccc(F)cc1 130180891 343864034 /nfs/dbraw/zinc/86/40/34/343864034.db2.gz GSOSYXZZQDTGJM-SECBINFHSA-N 0 0 180.182 1.122 10 30 ADEERN C#CCN(CC)c1cccc(C#N)n1 130181990 343864047 /nfs/dbraw/zinc/86/40/47/343864047.db2.gz YWCDPESQOPPGEW-UHFFFAOYSA-N 0 0 185.230 1.413 10 30 ADEERN Cc1cccc(N[C@H](C#N)CO)c1 130182695 343864050 /nfs/dbraw/zinc/86/40/50/343864050.db2.gz RANPDQHCOZWLFA-SNVBAGLBSA-N 0 0 176.219 1.291 10 30 ADEERN C#CCN(C)c1cnccc1C#N 130178981 343864068 /nfs/dbraw/zinc/86/40/68/343864068.db2.gz XUFYPNGHURISEF-UHFFFAOYSA-N 0 0 171.203 1.023 10 30 ADEERN C#CCN(C)c1ccc(F)cc1C#N 130181034 343864075 /nfs/dbraw/zinc/86/40/75/343864075.db2.gz UXPPPBBSKJGPNY-UHFFFAOYSA-N 0 0 188.205 1.767 10 30 ADEERN C#CCN(C)c1ccc(C#N)c(F)c1 130177806 343864077 /nfs/dbraw/zinc/86/40/77/343864077.db2.gz YHNITZGAQHLSNN-UHFFFAOYSA-N 0 0 188.205 1.767 10 30 ADEERN N#C[C@@H](CO)Nc1ccc(Cl)cc1 130181512 343864079 /nfs/dbraw/zinc/86/40/79/343864079.db2.gz HVOLBGBMPPDQHX-VIFPVBQESA-N 0 0 196.637 1.636 10 30 ADEERN C#CCN(CC)c1cc(C#N)ccn1 130184449 343864086 /nfs/dbraw/zinc/86/40/86/343864086.db2.gz ACOUBSLJCGZEOK-UHFFFAOYSA-N 0 0 185.230 1.413 10 30 ADEERN N#C[C@@H](CO)Nc1ccccc1Cl 130185584 343864198 /nfs/dbraw/zinc/86/41/98/343864198.db2.gz ANTIOXHZOKHOIQ-ZETCQYMHSA-N 0 0 196.637 1.636 10 30 ADEERN N#C[C@H](CO)Nc1ccccc1F 130186587 343864305 /nfs/dbraw/zinc/86/43/05/343864305.db2.gz ANBQCMXYGYBBSF-SSDOTTSWSA-N 0 0 180.182 1.122 10 30 ADEERN N#C[C@@H](CO)Nc1ccccc1F 130186825 343864437 /nfs/dbraw/zinc/86/44/37/343864437.db2.gz ANBQCMXYGYBBSF-ZETCQYMHSA-N 0 0 180.182 1.122 10 30 ADEERN N#C[C@H](CO)Nc1ccccc1Cl 130185395 343864492 /nfs/dbraw/zinc/86/44/92/343864492.db2.gz ANTIOXHZOKHOIQ-SSDOTTSWSA-N 0 0 196.637 1.636 10 30 ADEERN C#CCN(C)c1cc(C(C)=O)ccn1 130212053 343864809 /nfs/dbraw/zinc/86/48/09/343864809.db2.gz ZISJMFAGRMOURJ-UHFFFAOYSA-N 0 0 188.230 1.354 10 30 ADEERN C#C[C@@H]([NH3+])C1(CC)CCCC1 130220539 343864817 /nfs/dbraw/zinc/86/48/17/343864817.db2.gz OZYZYICOLYPADO-SECBINFHSA-N 0 0 151.253 1.917 10 30 ADEERN C#CCN(C)c1ccccc1C(C)=O 130212518 343864854 /nfs/dbraw/zinc/86/48/54/343864854.db2.gz MOUJNTGOUVWWQV-UHFFFAOYSA-N 0 0 187.242 1.959 10 30 ADEERN C#C[C@H]([NH3+])C1(CC)CCCC1 130220806 343864920 /nfs/dbraw/zinc/86/49/20/343864920.db2.gz OZYZYICOLYPADO-VIFPVBQESA-N 0 0 151.253 1.917 10 30 ADEERN C#C[C@@H]([NH3+])Cc1ccc(F)c(F)c1 130224644 343864996 /nfs/dbraw/zinc/86/49/96/343864996.db2.gz TWKFPIZKAAFCQO-MRVPVSSYSA-N 0 0 181.185 1.468 10 30 ADEERN C#C[C@H]([NH3+])Cc1ccc(F)c(F)c1 130224422 343865003 /nfs/dbraw/zinc/86/50/03/343865003.db2.gz TWKFPIZKAAFCQO-QMMMGPOBSA-N 0 0 181.185 1.468 10 30 ADEERN C#C[C@H]([NH3+])c1sccc1C 130229134 343865156 /nfs/dbraw/zinc/86/51/56/343865156.db2.gz TUOZMXNOXWTBOG-ZETCQYMHSA-N 0 0 151.234 1.690 10 30 ADEERN C#C[C@@H]([NH3+])c1sccc1C 130228931 343865186 /nfs/dbraw/zinc/86/51/86/343865186.db2.gz TUOZMXNOXWTBOG-SSDOTTSWSA-N 0 0 151.234 1.690 10 30 ADEERN C#C[C@@H](N)c1c(F)cc(F)cc1F 130270095 343865727 /nfs/dbraw/zinc/86/57/27/343865727.db2.gz CNMCMVSSDGPMMF-MRVPVSSYSA-N 0 0 185.148 1.737 10 30 ADEERN C#C[C@H](N)c1c(F)cc(F)cc1F 130269864 343865731 /nfs/dbraw/zinc/86/57/31/343865731.db2.gz CNMCMVSSDGPMMF-QMMMGPOBSA-N 0 0 185.148 1.737 10 30 ADEERN C#C[C@H](NC)c1ccc(F)c(F)c1F 130252928 343865783 /nfs/dbraw/zinc/86/57/83/343865783.db2.gz QUMFHTJBGGUACC-QMMMGPOBSA-N 0 0 199.175 1.998 10 30 ADEERN C#C[C@@H](NC)c1ccc(F)c(F)c1F 130253137 343865790 /nfs/dbraw/zinc/86/57/90/343865790.db2.gz QUMFHTJBGGUACC-MRVPVSSYSA-N 0 0 199.175 1.998 10 30 ADEERN CC(C)Nc1cc(C#N)ccc1N 130269043 343865809 /nfs/dbraw/zinc/86/58/09/343865809.db2.gz NXEXXGJLPOEASL-UHFFFAOYSA-N 0 0 175.235 1.961 10 30 ADEERN COCCNc1cc(C#N)ccc1N 130269491 343865817 /nfs/dbraw/zinc/86/58/17/343865817.db2.gz BCROHBPKCACKAO-UHFFFAOYSA-N 0 0 191.234 1.199 10 30 ADEERN CCN(C)c1cc(C#N)ccc1N 130296452 343866191 /nfs/dbraw/zinc/86/61/91/343866191.db2.gz QTZQILCTBYJITG-UHFFFAOYSA-N 0 0 175.235 1.597 10 30 ADEERN C#C[C@@H]1CC[C@H](C)O1 130335105 343866842 /nfs/dbraw/zinc/86/68/42/343866842.db2.gz IUXXTMAUBVPJMH-NKWVEPMBSA-N 0 0 110.156 1.187 10 30 ADEERN C#C[C@@H]1CC[C@@H](C)O1 130334866 343866873 /nfs/dbraw/zinc/86/68/73/343866873.db2.gz IUXXTMAUBVPJMH-RNFRBKRXSA-N 0 0 110.156 1.187 10 30 ADEERN C#Cc1cnn(-c2ccccc2)n1 130330178 343866882 /nfs/dbraw/zinc/86/68/82/343866882.db2.gz CFHZKUFBOSZXLG-UHFFFAOYSA-N 0 0 169.187 1.249 10 30 ADEERN C#Cc1ccc(O)c(OCC)c1 130332718 343866887 /nfs/dbraw/zinc/86/68/87/343866887.db2.gz NSDZDZOANDOUFD-UHFFFAOYSA-N 0 0 162.188 1.772 10 30 ADEERN C#Cc1ccc(OC)c(OC)c1OC 130331793 343866913 /nfs/dbraw/zinc/86/69/13/343866913.db2.gz FNSAZADLMIBJPZ-UHFFFAOYSA-N 0 0 192.214 1.694 10 30 ADEERN C#Cc1ccc(-n2cccn2)cc1 130333450 343866956 /nfs/dbraw/zinc/86/69/56/343866956.db2.gz SAYWAWNHJKVUOO-UHFFFAOYSA-N 0 0 168.199 1.854 10 30 ADEERN CCc1cccc(C#N)c1N 130333319 343866991 /nfs/dbraw/zinc/86/69/91/343866991.db2.gz NXVFZPOIBZKFSO-UHFFFAOYSA-N 0 0 146.193 1.703 10 30 ADEERN C#Cc1cccn1CC 130333716 343867015 /nfs/dbraw/zinc/86/70/15/343867015.db2.gz VAJVALFSYJHXFR-UHFFFAOYSA-N 0 0 119.167 1.489 10 30 ADEERN C#Cc1cn(C)nc1C(C)(C)C 130330826 343867043 /nfs/dbraw/zinc/86/70/43/343867043.db2.gz ZURQQFGZISKLCI-UHFFFAOYSA-N 0 0 162.236 1.699 10 30 ADEERN C#C[C@H]1CC[C@@H](C)O1 130334396 343867048 /nfs/dbraw/zinc/86/70/48/343867048.db2.gz IUXXTMAUBVPJMH-RQJHMYQMSA-N 0 0 110.156 1.187 10 30 ADEERN C#Cc1ccn(CCC)c1 130329486 343867056 /nfs/dbraw/zinc/86/70/56/343867056.db2.gz VXQLNBGFUMWPNP-UHFFFAOYSA-N 0 0 133.194 1.879 10 30 ADEERN C#Cc1cccn1CCC 130336802 343867103 /nfs/dbraw/zinc/86/71/03/343867103.db2.gz RDYDTXMOBKNCJS-UHFFFAOYSA-N 0 0 133.194 1.879 10 30 ADEERN C=C[C@@H](C)NC(=O)N1CCCCC1 130420230 343868094 /nfs/dbraw/zinc/86/80/94/343868094.db2.gz CJMSOWZRAKBAEP-SECBINFHSA-N 0 0 182.267 1.756 10 30 ADEERN C=CCNc1cc(C#N)ccc1N 130396397 343868287 /nfs/dbraw/zinc/86/82/87/343868287.db2.gz PXLYZCJVBBWGCH-UHFFFAOYSA-N 0 0 173.219 1.738 10 30 ADEERN C=C[C@H](C)NC(=O)N1CCCCC1 130420013 343868293 /nfs/dbraw/zinc/86/82/93/343868293.db2.gz CJMSOWZRAKBAEP-VIFPVBQESA-N 0 0 182.267 1.756 10 30 ADEERN N#Cc1ccc(OCC(F)F)cc1N 130421067 343868694 /nfs/dbraw/zinc/86/86/94/343868694.db2.gz FILIYYBHYJFCIE-UHFFFAOYSA-N 0 0 198.172 1.784 10 30 ADEERN N#Cc1cc(OCC(F)F)ccc1N 130424099 343868710 /nfs/dbraw/zinc/86/87/10/343868710.db2.gz VHGUOSJQYFBZFV-UHFFFAOYSA-N 0 0 198.172 1.784 10 30 ADEERN C#CCN(C)c1ccc(CO)cc1C 130506104 343868978 /nfs/dbraw/zinc/86/89/78/343868978.db2.gz WHOVJIFNHOJGCY-UHFFFAOYSA-N 0 0 189.258 1.557 10 30 ADEERN C#CCN(C)c1ccc(CO)c(C)c1 130506563 343869189 /nfs/dbraw/zinc/86/91/89/343869189.db2.gz UTZDVVAFMMNKBV-UHFFFAOYSA-N 0 0 189.258 1.557 10 30 ADEERN C#CCN(C)c1ccccc1CO 130503634 343869262 /nfs/dbraw/zinc/86/92/62/343869262.db2.gz DHNPPLOSLGWVBN-UHFFFAOYSA-N 0 0 175.231 1.248 10 30 ADEERN N#Cc1ccc(N)c(NCC(F)F)c1 130479714 343869371 /nfs/dbraw/zinc/86/93/71/343869371.db2.gz HJZFGISDEDFBRW-UHFFFAOYSA-N 0 0 197.188 1.817 10 30 ADEERN C#CCN(C)c1ccc(F)cc1C=O 130474144 343869418 /nfs/dbraw/zinc/86/94/18/343869418.db2.gz CWKPCJYYBALYGZ-UHFFFAOYSA-N 0 0 191.205 1.708 10 30 ADEERN C#CCN(C)c1ccccc1[C@H](C)O 130507606 343869431 /nfs/dbraw/zinc/86/94/31/343869431.db2.gz MBCCQERCJBXDAA-JTQLQIEISA-N 0 0 189.258 1.809 10 30 ADEERN CN(C)Nc1cc(C#N)ccc1N 130485619 343869436 /nfs/dbraw/zinc/86/94/36/343869436.db2.gz LYGBYHNTUHCHGQ-UHFFFAOYSA-N 0 0 176.223 1.029 10 30 ADEERN C#CCN(C)c1ccc(C=O)c(C)c1 130475299 343869444 /nfs/dbraw/zinc/86/94/44/343869444.db2.gz JXYHMIOZYAYEMF-UHFFFAOYSA-N 0 0 187.242 1.877 10 30 ADEERN C#CCN(C)c1ccc(C=O)cc1F 130473184 343869450 /nfs/dbraw/zinc/86/94/50/343869450.db2.gz UNXOUKGHJWLMEQ-UHFFFAOYSA-N 0 0 191.205 1.708 10 30 ADEERN C#CCN(C)c1ccc(F)cc1CO 130508894 343869748 /nfs/dbraw/zinc/86/97/48/343869748.db2.gz MVAVTYRLGRLXDA-UHFFFAOYSA-N 0 0 193.221 1.387 10 30 ADEERN C#CCN(C)c1ccccc1[C@@H](C)O 130507809 343869832 /nfs/dbraw/zinc/86/98/32/343869832.db2.gz MBCCQERCJBXDAA-SNVBAGLBSA-N 0 0 189.258 1.809 10 30 ADEERN C#CCN(C)c1ccc(CO)cc1 130509084 343869870 /nfs/dbraw/zinc/86/98/70/343869870.db2.gz LEEMITXIPZUWEQ-UHFFFAOYSA-N 0 0 175.231 1.248 10 30 ADEERN C#CCN(C)c1ccc([C@H](C)O)cc1 130511780 343869938 /nfs/dbraw/zinc/86/99/38/343869938.db2.gz QUAWJCDBKZZEQV-JTQLQIEISA-N 0 0 189.258 1.809 10 30 ADEERN C#C[C@@H](O)c1cccc2c1NCC2 130564654 343870269 /nfs/dbraw/zinc/87/02/69/343870269.db2.gz JCJNHSDJKRPTML-SNVBAGLBSA-N 0 0 173.215 1.321 10 30 ADEERN C#CC[C@@H](O)c1cccc2c1NCC2 130571238 343870290 /nfs/dbraw/zinc/87/02/90/343870290.db2.gz KGIZOCCYCXACSK-LLVKDONJSA-N 0 0 187.242 1.711 10 30 ADEERN C#C[C@H](O)c1cccc2c1NCC2 130564452 343870386 /nfs/dbraw/zinc/87/03/86/343870386.db2.gz JCJNHSDJKRPTML-JTQLQIEISA-N 0 0 173.215 1.321 10 30 ADEERN C#CC[C@H](O)c1cccc2c1NCC2 130571030 343870454 /nfs/dbraw/zinc/87/04/54/343870454.db2.gz KGIZOCCYCXACSK-NSHDSACASA-N 0 0 187.242 1.711 10 30 ADEERN C#Cc1cccc2c1NCC2 130595508 343871052 /nfs/dbraw/zinc/87/10/52/343871052.db2.gz WSXFZDIGJQGSSR-UHFFFAOYSA-N 0 0 143.189 1.636 10 30 ADEERN Cc1ccnc(OCC(F)F)c1C#N 130629689 343871391 /nfs/dbraw/zinc/87/13/91/343871391.db2.gz BWIUXTGMJSMXKU-UHFFFAOYSA-N 0 0 198.172 1.906 10 30 ADEERN C=C[C@H](C)Nc1ccc([N+](=O)[O-])nc1 130635149 343871639 /nfs/dbraw/zinc/87/16/39/343871639.db2.gz CRIXMNQAUPKGBN-ZETCQYMHSA-N 0 0 193.206 1.976 10 30 ADEERN C=C[C@@H](C)Nc1ccc([N+](=O)[O-])nc1 130635342 343871648 /nfs/dbraw/zinc/87/16/48/343871648.db2.gz CRIXMNQAUPKGBN-SSDOTTSWSA-N 0 0 193.206 1.976 10 30 ADEERN C=C[C@@H](C)Nc1cccnn1 130641052 343871651 /nfs/dbraw/zinc/87/16/51/343871651.db2.gz IVJFANZQQCBUQC-SSDOTTSWSA-N 0 0 149.197 1.463 10 30 ADEERN C=C[C@H](C)Nc1cncc(N)n1 130651470 343872020 /nfs/dbraw/zinc/87/20/20/343872020.db2.gz YXKAZDLZRFDVSH-LURJTMIESA-N 0 0 164.212 1.045 10 30 ADEERN C#CCN(C)C(=O)C1CC=CC1 130649078 343872023 /nfs/dbraw/zinc/87/20/23/343872023.db2.gz AWZOXBKHECHCRB-UHFFFAOYSA-N 0 0 163.220 1.044 10 30 ADEERN C[C@H](C#N)NCc1ccoc1 130653265 343872109 /nfs/dbraw/zinc/87/21/09/343872109.db2.gz DAEQFSOMBRDENE-SSDOTTSWSA-N 0 0 150.181 1.281 10 30 ADEERN C#CCN(C)C(=O)c1csc(C)n1 130660985 343872150 /nfs/dbraw/zinc/87/21/50/343872150.db2.gz YOBVXYNVDZAFJH-UHFFFAOYSA-N 0 0 194.259 1.157 10 30 ADEERN C#CCN(C)C(=O)c1cccc(C)c1 130665637 343872179 /nfs/dbraw/zinc/87/21/79/343872179.db2.gz GONFAAKLTSNLDB-UHFFFAOYSA-N 0 0 187.242 1.700 10 30 ADEERN C[C@@H](C#N)NCc1ccoc1 130653040 343872255 /nfs/dbraw/zinc/87/22/55/343872255.db2.gz DAEQFSOMBRDENE-ZETCQYMHSA-N 0 0 150.181 1.281 10 30 ADEERN C=C[C@@H](C)Nc1cncc(N)n1 130651701 343872277 /nfs/dbraw/zinc/87/22/77/343872277.db2.gz YXKAZDLZRFDVSH-ZCFIWIBFSA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@@H](C)NC(=O)C1CC1 130676562 343872592 /nfs/dbraw/zinc/87/25/92/343872592.db2.gz NLEIGBDVPRULOQ-ZCFIWIBFSA-N 0 0 139.198 1.087 10 30 ADEERN C#CCN(C)C(=O)c1cccc(C)n1 130667948 343872624 /nfs/dbraw/zinc/87/26/24/343872624.db2.gz CNTNWLAIEHALTQ-UHFFFAOYSA-N 0 0 188.230 1.095 10 30 ADEERN C=C[C@H](C)NC(=O)C1CC1 130676339 343872636 /nfs/dbraw/zinc/87/26/36/343872636.db2.gz NLEIGBDVPRULOQ-LURJTMIESA-N 0 0 139.198 1.087 10 30 ADEERN C#CCN(C)C(=O)c1ccc(C)o1 130682751 343872810 /nfs/dbraw/zinc/87/28/10/343872810.db2.gz BBXVULSHBPNHEJ-UHFFFAOYSA-N 0 0 177.203 1.293 10 30 ADEERN C#CCN(C)C(=O)c1ccc(C)n1C 130669806 343872851 /nfs/dbraw/zinc/87/28/51/343872851.db2.gz CNFSWJGWTXKQRA-UHFFFAOYSA-N 0 0 190.246 1.039 10 30 ADEERN C#CCN(C)C(=O)C1C(C)(C)C1(C)C 130699617 343873517 /nfs/dbraw/zinc/87/35/17/343873517.db2.gz FLCQFXTZXMTIAT-UHFFFAOYSA-N 0 0 193.290 1.760 10 30 ADEERN C[C@H](C#N)N[C@H]1CCCCC[C@@H]1O 130720377 343873874 /nfs/dbraw/zinc/87/38/74/343873874.db2.gz QMYAUDFLLWYTIO-UTLUCORTSA-N 0 0 182.267 1.182 10 30 ADEERN C[C@H](C#N)N[C@@H]1CCCCC[C@@H]1O 130719966 343873949 /nfs/dbraw/zinc/87/39/49/343873949.db2.gz QMYAUDFLLWYTIO-BBBLOLIVSA-N 0 0 182.267 1.182 10 30 ADEERN Cn1c(=S)[nH]c2ccc(C#N)cc21 130718617 343873956 /nfs/dbraw/zinc/87/39/56/343873956.db2.gz WFUXZJWJOJLARD-UHFFFAOYSA-N 0 0 189.243 1.734 10 30 ADEERN C#CCN(C)C(=O)[C@@]1(C)CCCS1 130721316 343874052 /nfs/dbraw/zinc/87/40/52/343874052.db2.gz FRCCFUFIRBEUNJ-SNVBAGLBSA-N 0 0 197.303 1.364 10 30 ADEERN C#CCN(C)C(=O)[C@]1(C)CCCS1 130721533 343874075 /nfs/dbraw/zinc/87/40/75/343874075.db2.gz FRCCFUFIRBEUNJ-JTQLQIEISA-N 0 0 197.303 1.364 10 30 ADEERN C#CCN(C)C(=O)N1CCCCC1 130741908 343874429 /nfs/dbraw/zinc/87/44/29/343874429.db2.gz AOJFPSRORMCDFO-UHFFFAOYSA-N 0 0 180.251 1.157 10 30 ADEERN C#CCN(C)C(=O)N1CCC[C@@H](C)C1 130743681 343874509 /nfs/dbraw/zinc/87/45/09/343874509.db2.gz XBZPDDIQWCJGIP-SNVBAGLBSA-N 0 0 194.278 1.403 10 30 ADEERN C#CCN(C)C(=O)N1CCC[C@H](C)C1 130743870 343874698 /nfs/dbraw/zinc/87/46/98/343874698.db2.gz XBZPDDIQWCJGIP-JTQLQIEISA-N 0 0 194.278 1.403 10 30 ADEERN C=C(C)C[C@H](N)C(F)(F)F 130806401 343875435 /nfs/dbraw/zinc/87/54/35/343875435.db2.gz GKQAQXXOZXKPMU-YFKPBYRVSA-N 0 0 153.147 1.842 10 30 ADEERN C[C@@H]1Nc2cc(C#N)ccc2NC1=O 130805869 343875471 /nfs/dbraw/zinc/87/54/71/343875471.db2.gz BAAWOXBEMGZBBD-LURJTMIESA-N 0 0 187.202 1.311 10 30 ADEERN C=C(C)C[C@@H](N)C(F)(F)F 130806636 343875588 /nfs/dbraw/zinc/87/55/88/343875588.db2.gz GKQAQXXOZXKPMU-RXMQYKEDSA-N 0 0 153.147 1.842 10 30 ADEERN C[C@H]1Nc2cc(C#N)ccc2NC1=O 130805640 343875985 /nfs/dbraw/zinc/87/59/85/343875985.db2.gz BAAWOXBEMGZBBD-ZCFIWIBFSA-N 0 0 187.202 1.311 10 30 ADEERN CCNc1cccc(C#N)c1N 130853484 343876288 /nfs/dbraw/zinc/87/62/88/343876288.db2.gz RMHPVOHOSBTQJC-UHFFFAOYSA-N 0 0 161.208 1.572 10 30 ADEERN CC(C)Nc1cccc(C#N)c1N 130851255 343876324 /nfs/dbraw/zinc/87/63/24/343876324.db2.gz JPQMVNMLFGDTCL-UHFFFAOYSA-N 0 0 175.235 1.961 10 30 ADEERN N#Cc1cccc(NC2CC2)c1N 130852337 343876371 /nfs/dbraw/zinc/87/63/71/343876371.db2.gz JNKVXSMOLIPMRS-UHFFFAOYSA-N 0 0 173.219 1.715 10 30 ADEERN CCCNc1cccc(C#N)c1N 130851044 343876397 /nfs/dbraw/zinc/87/63/97/343876397.db2.gz CXRNBXNTVMQGDI-UHFFFAOYSA-N 0 0 175.235 1.962 10 30 ADEERN N#Cc1cccc(NCC2CC2)c1N 130853958 343876428 /nfs/dbraw/zinc/87/64/28/343876428.db2.gz UVFJBVXVEHEHSG-UHFFFAOYSA-N 0 0 187.246 1.962 10 30 ADEERN COCCNc1cccc(C#N)c1N 130851715 343876636 /nfs/dbraw/zinc/87/66/36/343876636.db2.gz OFAGWSMDGLLMLP-UHFFFAOYSA-N 0 0 191.234 1.199 10 30 ADEERN C=CCC(=O)N[C@@H]1CCCCC[C@@H]1O 130899049 343876989 /nfs/dbraw/zinc/87/69/89/343876989.db2.gz FGZUHUDVTANARU-ZJUUUORDSA-N 0 0 197.278 1.372 10 30 ADEERN COCCSc1cccnc1C#N 130897294 343877011 /nfs/dbraw/zinc/87/70/11/343877011.db2.gz CORFSKPREZWUPU-UHFFFAOYSA-N 0 0 194.259 1.692 10 30 ADEERN C=CCC(=O)N[C@@H]1CCCCC[C@H]1O 130899526 343877042 /nfs/dbraw/zinc/87/70/42/343877042.db2.gz FGZUHUDVTANARU-NXEZZACHSA-N 0 0 197.278 1.372 10 30 ADEERN CCN(C)c1cccc(C#N)c1N 130880336 343877081 /nfs/dbraw/zinc/87/70/81/343877081.db2.gz XPGPXVPKGIKMDG-UHFFFAOYSA-N 0 0 175.235 1.597 10 30 ADEERN CON(C)c1cccc(C#N)c1N 130908267 343877097 /nfs/dbraw/zinc/87/70/97/343877097.db2.gz CIRLALYWNAXNFE-UHFFFAOYSA-N 0 0 177.207 1.138 10 30 ADEERN C=CCC(=O)N[C@H]1CCCCC[C@@H]1O 130899299 343877140 /nfs/dbraw/zinc/87/71/40/343877140.db2.gz FGZUHUDVTANARU-UWVGGRQHSA-N 0 0 197.278 1.372 10 30 ADEERN CN(c1cccc(C#N)c1N)C1CC1 130880797 343877188 /nfs/dbraw/zinc/87/71/88/343877188.db2.gz LVMMNHPXKJGMLK-UHFFFAOYSA-N 0 0 187.246 1.739 10 30 ADEERN C=CCC(=O)N[C@H]1CCCCC[C@H]1O 130899722 343877253 /nfs/dbraw/zinc/87/72/53/343877253.db2.gz FGZUHUDVTANARU-VHSXEESVSA-N 0 0 197.278 1.372 10 30 ADEERN C[C@@H]1C[C@H]1Nc1cccc(C#N)c1N 130977710 343878269 /nfs/dbraw/zinc/87/82/69/343878269.db2.gz VNRNMPXBHBPXPT-GMSGAONNSA-N 0 0 187.246 1.961 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1cccc(C#N)c1N 130977279 343878283 /nfs/dbraw/zinc/87/82/83/343878283.db2.gz VNRNMPXBHBPXPT-XCBNKYQSSA-N 0 0 187.246 1.961 10 30 ADEERN C[C@H]1C[C@H]1Nc1cccc(C#N)c1N 130977923 343878299 /nfs/dbraw/zinc/87/82/99/343878299.db2.gz VNRNMPXBHBPXPT-OIBJUYFYSA-N 0 0 187.246 1.961 10 30 ADEERN CN(C)Nc1cccc(C#N)c1N 131068717 343879378 /nfs/dbraw/zinc/87/93/78/343879378.db2.gz DTACGPZTKZVMQR-UHFFFAOYSA-N 0 0 176.223 1.029 10 30 ADEERN FC(F)COCCCCS 131097733 343879864 /nfs/dbraw/zinc/87/98/64/343879864.db2.gz DDJZNZRDUSOXPA-UHFFFAOYSA-N 0 0 170.224 1.978 10 30 ADEERN C[C@H](CS)COCC(F)F 131098201 343879985 /nfs/dbraw/zinc/87/99/85/343879985.db2.gz OEJZDBUZKISFHY-YFKPBYRVSA-N 0 0 170.224 1.834 10 30 ADEERN N#Cc1cccc(-n2ccnc2)c1N 131085856 343880029 /nfs/dbraw/zinc/88/00/29/343880029.db2.gz PEKGGDXDWPHKMH-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN C=CCN(CC)C(=O)C=C 131087599 343880057 /nfs/dbraw/zinc/88/00/57/343880057.db2.gz KPOVHNYZKQOWHE-UHFFFAOYSA-N 0 0 139.198 1.207 10 30 ADEERN C[C@@H](CS)COCC(F)F 131098425 343880095 /nfs/dbraw/zinc/88/00/95/343880095.db2.gz OEJZDBUZKISFHY-RXMQYKEDSA-N 0 0 170.224 1.834 10 30 ADEERN C=C=CC(=O)c1ncccc1F 131100874 343880098 /nfs/dbraw/zinc/88/00/98/343880098.db2.gz CVFJKSISMSGJBB-UHFFFAOYSA-N 0 0 163.151 1.427 10 30 ADEERN C#CC(=O)c1ncccc1F 131128970 343880511 /nfs/dbraw/zinc/88/05/11/343880511.db2.gz UKNRGOCTCUVLJT-UHFFFAOYSA-N 0 0 149.124 1.037 10 30 ADEERN C=C(C)C(=O)c1ncccc1F 131130244 343880635 /nfs/dbraw/zinc/88/06/35/343880635.db2.gz SZXJEYMJVQRIII-UHFFFAOYSA-N 0 0 165.167 1.980 10 30 ADEERN CC=C=CC(=O)c1ncccc1F 131152473 343880763 /nfs/dbraw/zinc/88/07/63/343880763.db2.gz UDIUBPRVLXOEIS-UHFFFAOYSA-N 0 0 177.178 1.817 10 30 ADEERN C=CC(=O)c1ncccc1F 131142398 343880766 /nfs/dbraw/zinc/88/07/66/343880766.db2.gz LKLJYWHQESAOLW-UHFFFAOYSA-N 0 0 151.140 1.589 10 30 ADEERN N#Cc1cccc(SCCO)c1N 131151551 343880809 /nfs/dbraw/zinc/88/08/09/343880809.db2.gz OVUBAYZSXZLJFT-UHFFFAOYSA-N 0 0 194.259 1.225 10 30 ADEERN C#CC[C@@H](O)c1ncccc1F 131179174 343881219 /nfs/dbraw/zinc/88/12/19/343881219.db2.gz OZJATZAJEBDJOZ-MRVPVSSYSA-N 0 0 165.167 1.277 10 30 ADEERN C#CC[C@H](O)c1ncccc1F 131178981 343881349 /nfs/dbraw/zinc/88/13/49/343881349.db2.gz OZJATZAJEBDJOZ-QMMMGPOBSA-N 0 0 165.167 1.277 10 30 ADEERN Cn1c(=S)[nH]c2c(C#N)cccc21 131206813 343882219 /nfs/dbraw/zinc/88/22/19/343882219.db2.gz FXQRKYRQMONXCG-UHFFFAOYSA-N 0 0 189.243 1.734 10 30 ADEERN CC(C)(C#N)C(=O)NC1CC=CC1 131213017 343882243 /nfs/dbraw/zinc/88/22/43/343882243.db2.gz GRBGHRKLYDDDCL-UHFFFAOYSA-N 0 0 178.235 1.371 10 30 ADEERN C=CC[C@@H](O)c1ncccc1F 131255592 343882750 /nfs/dbraw/zinc/88/27/50/343882750.db2.gz BQVLVQKIMVHNGM-MRVPVSSYSA-N 0 0 167.183 1.830 10 30 ADEERN C#CCC[C@@H](O)c1ncccc1F 131261278 343882772 /nfs/dbraw/zinc/88/27/72/343882772.db2.gz IUONOSAUVRXUHG-SECBINFHSA-N 0 0 179.194 1.668 10 30 ADEERN C#CCC[C@H](O)c1ncccc1F 131261083 343882862 /nfs/dbraw/zinc/88/28/62/343882862.db2.gz IUONOSAUVRXUHG-VIFPVBQESA-N 0 0 179.194 1.668 10 30 ADEERN C=CC[C@H](O)c1ncccc1F 131255368 343882995 /nfs/dbraw/zinc/88/29/95/343882995.db2.gz BQVLVQKIMVHNGM-QMMMGPOBSA-N 0 0 167.183 1.830 10 30 ADEERN C=CCN(C(=O)[C@@H](C#N)CC)C1CC1 131358102 343884486 /nfs/dbraw/zinc/88/44/86/343884486.db2.gz AJCHLTDHWPBGFF-SECBINFHSA-N 0 0 192.262 1.713 10 30 ADEERN C=CCN(C(=O)C(C)(C)C#N)C1CC1 131357689 343884553 /nfs/dbraw/zinc/88/45/53/343884553.db2.gz BHJLVFLQDOWXKF-UHFFFAOYSA-N 0 0 192.262 1.713 10 30 ADEERN C=CCN(C(=O)[C@H](C#N)CC)C1CC1 131357890 343884570 /nfs/dbraw/zinc/88/45/70/343884570.db2.gz AJCHLTDHWPBGFF-VIFPVBQESA-N 0 0 192.262 1.713 10 30 ADEERN CCc1nc2c(C#N)cccc2[nH]1 131380917 343884587 /nfs/dbraw/zinc/88/45/87/343884587.db2.gz ICNVBHIBTVRKTO-UHFFFAOYSA-N 0 0 171.203 1.997 10 30 ADEERN C=CCN(C)c1cc(C#N)ccn1 131363960 343884633 /nfs/dbraw/zinc/88/46/33/343884633.db2.gz CTQXPYRXKWURAC-UHFFFAOYSA-N 0 0 173.219 1.575 10 30 ADEERN C=CCN(C)c1ccnc(C#N)c1 131360075 343884797 /nfs/dbraw/zinc/88/47/97/343884797.db2.gz WHUHCGVVTNBYRI-UHFFFAOYSA-N 0 0 173.219 1.575 10 30 ADEERN C=CCN(C(=O)CC#N)C1CC1 131356777 343884839 /nfs/dbraw/zinc/88/48/39/343884839.db2.gz FDXLZYQTENFIFW-UHFFFAOYSA-N 0 0 164.208 1.077 10 30 ADEERN C=CCN(C)c1c(C#N)c(C)nn1C 131359612 343884865 /nfs/dbraw/zinc/88/48/65/343884865.db2.gz UEJBHGZNPGPGJV-UHFFFAOYSA-N 0 0 190.250 1.222 10 30 ADEERN CC#CC[C@H]([NH3+])c1ncccc1F 131410250 343885164 /nfs/dbraw/zinc/88/51/64/343885164.db2.gz JUHYBBWDMSXAHO-VIFPVBQESA-N 0 0 178.210 1.634 10 30 ADEERN CC#CC[C@@H]([NH3+])c1ncccc1F 131410446 343885334 /nfs/dbraw/zinc/88/53/34/343885334.db2.gz JUHYBBWDMSXAHO-SECBINFHSA-N 0 0 178.210 1.634 10 30 ADEERN C#C[C@@H](NC)c1ncccc1F 131441634 343885771 /nfs/dbraw/zinc/88/57/71/343885771.db2.gz SMZUZFWXVLYZDS-MRVPVSSYSA-N 0 0 164.183 1.114 10 30 ADEERN C#CCN(C)c1ccc(C(C)=O)o1 131574722 343886474 /nfs/dbraw/zinc/88/64/74/343886474.db2.gz HMSGXXJMXLTKSE-UHFFFAOYSA-N 0 0 177.203 1.552 10 30 ADEERN CSCC[C@]1(C#N)CCOC1 131652288 343887164 /nfs/dbraw/zinc/88/71/64/343887164.db2.gz GAVTXORESFXBDD-QMMMGPOBSA-N 0 0 171.265 1.670 10 30 ADEERN C[C@@H]1CN(C(=O)CS)CC[C@H]1C 131662376 343886994 /nfs/dbraw/zinc/88/69/94/343886994.db2.gz KYFYOCFNOCJLGM-HTQZYQBOSA-N 0 0 187.308 1.421 10 30 ADEERN C[C@@](O)(C=O)c1cc2ccccc2o1 131608187 343887001 /nfs/dbraw/zinc/88/70/01/343887001.db2.gz VZVKJRSIGSUUBG-LLVKDONJSA-N 0 0 190.198 1.839 10 30 ADEERN C[C@H]1CCN(C(=O)CS)C[C@@H]1C 131662144 343887004 /nfs/dbraw/zinc/88/70/04/343887004.db2.gz KYFYOCFNOCJLGM-YUMQZZPRSA-N 0 0 187.308 1.421 10 30 ADEERN O=C[C@H](O)c1cc2ccccc2o1 131602612 343887006 /nfs/dbraw/zinc/88/70/06/343887006.db2.gz VAFRSYCBRNDEAA-QMMMGPOBSA-N 0 0 176.171 1.665 10 30 ADEERN C=CC(=O)C1(OC)CCC1 131612588 343887013 /nfs/dbraw/zinc/88/70/13/343887013.db2.gz UTIVFTAFJFUCGH-UHFFFAOYSA-N 0 0 140.182 1.311 10 30 ADEERN C[C@](O)(C=O)c1cc2ccccc2o1 131608391 343887014 /nfs/dbraw/zinc/88/70/14/343887014.db2.gz VZVKJRSIGSUUBG-NSHDSACASA-N 0 0 190.198 1.839 10 30 ADEERN C#CCC(=O)C1(OC)CCC1 131617909 343887040 /nfs/dbraw/zinc/88/70/40/343887040.db2.gz RTTJTQTXAAJDMS-UHFFFAOYSA-N 0 0 152.193 1.148 10 30 ADEERN C[C@@H]1CCN(C(=O)CS)C[C@@H]1C 131661953 343887125 /nfs/dbraw/zinc/88/71/25/343887125.db2.gz KYFYOCFNOCJLGM-SFYZADRCSA-N 0 0 187.308 1.421 10 30 ADEERN C=C(C)C(=O)C1(OC)CCC1 131608940 343887195 /nfs/dbraw/zinc/88/71/95/343887195.db2.gz QIIQNFUOWBWOHW-UHFFFAOYSA-N 0 0 154.209 1.701 10 30 ADEERN CSCC[C@@]1(C#N)CCOC1 131652509 343887212 /nfs/dbraw/zinc/88/72/12/343887212.db2.gz GAVTXORESFXBDD-MRVPVSSYSA-N 0 0 171.265 1.670 10 30 ADEERN C[C@H]1CCN(C(=O)CS)C[C@H]1C 131662524 343887823 /nfs/dbraw/zinc/88/78/23/343887823.db2.gz KYFYOCFNOCJLGM-JGVFFNPUSA-N 0 0 187.308 1.421 10 30 ADEERN N#CC(F)(F)c1cccnc1 131738271 343888220 /nfs/dbraw/zinc/88/82/20/343888220.db2.gz NAIUKROMPCGJFK-UHFFFAOYSA-N 0 0 154.119 1.697 10 30 ADEERN OCC#Cc1cc2cc(F)ccc2o1 131795393 343888649 /nfs/dbraw/zinc/88/86/49/343888649.db2.gz ASKYNVHSWZSRPO-UHFFFAOYSA-N 0 0 190.173 1.916 10 30 ADEERN N#Cc1ccc(N2CC=CC2)c(N)c1 131821825 343888798 /nfs/dbraw/zinc/88/87/98/343888798.db2.gz JQQPSPPPXWGFNQ-UHFFFAOYSA-N 0 0 185.230 1.517 10 30 ADEERN OCC#Cc1cc2cccc(F)c2o1 131796308 343888931 /nfs/dbraw/zinc/88/89/31/343888931.db2.gz WIQZRBIKRDOOTL-UHFFFAOYSA-N 0 0 190.173 1.916 10 30 ADEERN CCOc1cc(C)c(N)c(C#N)c1 131843249 343889209 /nfs/dbraw/zinc/88/92/09/343889209.db2.gz NONQULMIOOPEMP-UHFFFAOYSA-N 0 0 176.219 1.848 10 30 ADEERN COc1ccc(Cl)c(N)c1C#N 131846394 343889242 /nfs/dbraw/zinc/88/92/42/343889242.db2.gz ZLAPQADLQRXNLZ-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN COc1ccc(Cl)c(C#N)c1N 131841051 343889245 /nfs/dbraw/zinc/88/92/45/343889245.db2.gz YUUMMYKLVZZSSQ-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN N#Cc1ccc(Cl)c(F)c1N 131839748 343889254 /nfs/dbraw/zinc/88/92/54/343889254.db2.gz UJZHRXHXJQRDQV-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN COc1ccc(C)c(C#N)c1N 131841774 343889267 /nfs/dbraw/zinc/88/92/67/343889267.db2.gz BRCMCZQMTPCXMF-UHFFFAOYSA-N 0 0 162.192 1.458 10 30 ADEERN N#Cc1c(Cl)ccc(F)c1N 131839960 343889305 /nfs/dbraw/zinc/88/93/05/343889305.db2.gz GEUGLYRZMKPJDP-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN COc1cc(C#N)c(N)c2cccnc12 131845173 343889327 /nfs/dbraw/zinc/88/93/27/343889327.db2.gz LUQCMCCROPBAAC-UHFFFAOYSA-N 0 0 199.213 1.697 10 30 ADEERN C=CCC1(C(=O)OC)CCC1 131830728 343889330 /nfs/dbraw/zinc/88/93/30/343889330.db2.gz AJLWHXKMLKCRMO-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN COCc1cccc(C#N)c1N 131845986 343889332 /nfs/dbraw/zinc/88/93/32/343889332.db2.gz QRXGWVHZTQOVQQ-UHFFFAOYSA-N 0 0 162.192 1.287 10 30 ADEERN CCOc1ccc(C#N)c(C#N)c1N 131845375 343889363 /nfs/dbraw/zinc/88/93/63/343889363.db2.gz UGEOROPACKXSCA-UHFFFAOYSA-N 0 0 187.202 1.411 10 30 ADEERN N#Cc1c([N+](=O)[O-])ccc(F)c1N 131838699 343889347 /nfs/dbraw/zinc/88/93/47/343889347.db2.gz ZBXPQNOHZGGSNR-UHFFFAOYSA-N 0 0 181.126 1.188 10 30 ADEERN Cc1ccc(C#N)c(N)c1C 131837850 343889361 /nfs/dbraw/zinc/88/93/61/343889361.db2.gz XMQWKAHVZJUAHX-UHFFFAOYSA-N 0 0 146.193 1.757 10 30 ADEERN COc1cc(Cl)c(N)c(C#N)c1 131847863 343889409 /nfs/dbraw/zinc/88/94/09/343889409.db2.gz DYWNRPJMBDVLRP-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN COc1c(Cl)ccc(C#N)c1N 131844975 343889436 /nfs/dbraw/zinc/88/94/36/343889436.db2.gz GJHKJLONCLVBTO-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN CCOc1ccc(N)c(C#N)c1C 131846787 343889416 /nfs/dbraw/zinc/88/94/16/343889416.db2.gz VPXSXVIITCGXBA-UHFFFAOYSA-N 0 0 176.219 1.848 10 30 ADEERN Cc1c(F)ccc(C#N)c1N 131846592 343889425 /nfs/dbraw/zinc/88/94/25/343889425.db2.gz PNPKSPANOCDHLU-UHFFFAOYSA-N 0 0 150.156 1.588 10 30 ADEERN COc1cc(F)cc(C#N)c1N 131846196 343889426 /nfs/dbraw/zinc/88/94/26/343889426.db2.gz XGHHLTAKRWUKQX-UHFFFAOYSA-N 0 0 166.155 1.288 10 30 ADEERN COc1ccc(OC)c(C#N)c1N 131841273 343889474 /nfs/dbraw/zinc/88/94/74/343889474.db2.gz LXSFXYDVWJTBAG-UHFFFAOYSA-N 0 0 178.191 1.158 10 30 ADEERN N#Cc1ccc2cnccc2c1N 131838058 343889498 /nfs/dbraw/zinc/88/94/98/343889498.db2.gz SDRCFNOBIQIWDE-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN Cc1ccc(F)c(N)c1C#N 131839550 343889507 /nfs/dbraw/zinc/88/95/07/343889507.db2.gz VFMJQRPIJXZLFP-UHFFFAOYSA-N 0 0 150.156 1.588 10 30 ADEERN Cn1ccc2c(N)c(C#N)ccc21 131854508 343889760 /nfs/dbraw/zinc/88/97/60/343889760.db2.gz BYKCXNDPGDMPHZ-UHFFFAOYSA-N 0 0 171.203 1.632 10 30 ADEERN CCOc1ccc(F)c(C#N)c1N 131855334 343889787 /nfs/dbraw/zinc/88/97/87/343889787.db2.gz HGXWPQWEELGWSH-UHFFFAOYSA-N 0 0 180.182 1.678 10 30 ADEERN COc1ccc(C#N)c(C#N)c1N 131849578 343889817 /nfs/dbraw/zinc/88/98/17/343889817.db2.gz ZCBPVYGKDDCUGP-UHFFFAOYSA-N 0 0 173.175 1.021 10 30 ADEERN N#Cc1cc(-c2cncnc2)ccc1N 131866246 343889841 /nfs/dbraw/zinc/88/98/41/343889841.db2.gz RYUWXKDJXALVOK-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN N#Cc1c(N)ccc2[nH]c(=O)ccc12 131857873 343889860 /nfs/dbraw/zinc/88/98/60/343889860.db2.gz OVCNWRUFYWMZDQ-UHFFFAOYSA-N 0 0 185.186 1.394 10 30 ADEERN COc1cc(C)c(N)c(C#N)c1 131853074 343889904 /nfs/dbraw/zinc/88/99/04/343889904.db2.gz QPHJHHNBXYCWSC-UHFFFAOYSA-N 0 0 162.192 1.458 10 30 ADEERN C[S@@](=O)Cc1cccc(N)c1C#N 131862456 343889913 /nfs/dbraw/zinc/88/99/13/343889913.db2.gz TZPLFLKRBWFZGF-ZDUSSCGKSA-N 0 0 194.259 1.019 10 30 ADEERN N#Cc1c(F)cc(F)c(F)c1N 131852825 343889916 /nfs/dbraw/zinc/88/99/16/343889916.db2.gz MKASXRDLUAWFMY-UHFFFAOYSA-N 0 0 172.109 1.558 10 30 ADEERN CCOCc1ccc(N)c(C#N)c1 131870963 343889931 /nfs/dbraw/zinc/88/99/31/343889931.db2.gz MTOVOVZWAHLWJQ-UHFFFAOYSA-N 0 0 176.219 1.677 10 30 ADEERN C#CCOc1cc(F)cc(C#N)c1N 131868559 343889935 /nfs/dbraw/zinc/88/99/35/343889935.db2.gz AMYFEJJNIZBRKH-UHFFFAOYSA-N 0 0 190.177 1.292 10 30 ADEERN N#Cc1cccc(OCC2CC2)c1N 131867922 343889937 /nfs/dbraw/zinc/88/99/37/343889937.db2.gz MQKSWQYVWKDHGE-UHFFFAOYSA-N 0 0 188.230 1.929 10 30 ADEERN N#Cc1cccc(OCC(F)F)c1N 131877806 343890310 /nfs/dbraw/zinc/89/03/10/343890310.db2.gz SFAOMCJARBIGHG-UHFFFAOYSA-N 0 0 198.172 1.784 10 30 ADEERN COc1ccc(F)c(N)c1C#N 131874075 343890378 /nfs/dbraw/zinc/89/03/78/343890378.db2.gz ABZKPSPIUPYTGN-UHFFFAOYSA-N 0 0 166.155 1.288 10 30 ADEERN COc1cc(F)c(N)c(C#N)c1F 131875327 343890417 /nfs/dbraw/zinc/89/04/17/343890417.db2.gz BGEAXQMYPBKASR-UHFFFAOYSA-N 0 0 184.145 1.427 10 30 ADEERN Cc1sc(CC#N)nc1N 131901323 343890595 /nfs/dbraw/zinc/89/05/95/343890595.db2.gz HNMMEUIEUQHIAX-UHFFFAOYSA-N 0 0 153.210 1.100 10 30 ADEERN N#CCNc1ccc(F)cc1C#N 131899829 343890808 /nfs/dbraw/zinc/89/08/08/343890808.db2.gz LCKRYJCMAOHJRB-UHFFFAOYSA-N 0 0 175.166 1.633 10 30 ADEERN C[C@@H](NO)c1ccc(C#N)cc1 131956107 343891053 /nfs/dbraw/zinc/89/10/53/343891053.db2.gz SWMCGSAJMJSBEO-SSDOTTSWSA-N 0 0 162.192 1.598 10 30 ADEERN C#CC[C@@H](O)c1cc(F)ccc1N 131931553 343891146 /nfs/dbraw/zinc/89/11/46/343891146.db2.gz MNSXTXPHMAMVEB-SNVBAGLBSA-N 0 0 179.194 1.465 10 30 ADEERN C[C@H](NO)c1ccc(C#N)cc1 131955931 343891148 /nfs/dbraw/zinc/89/11/48/343891148.db2.gz SWMCGSAJMJSBEO-ZETCQYMHSA-N 0 0 162.192 1.598 10 30 ADEERN C#CC[C@H](O)c1cc(F)ccc1N 131931370 343891169 /nfs/dbraw/zinc/89/11/69/343891169.db2.gz MNSXTXPHMAMVEB-JTQLQIEISA-N 0 0 179.194 1.465 10 30 ADEERN CC#CC[C@H](O)c1cc(F)ccc1N 131923203 343891399 /nfs/dbraw/zinc/89/13/99/343891399.db2.gz GUPJDUSZGZIRQQ-NSHDSACASA-N 0 0 193.221 1.855 10 30 ADEERN C=CCNC(=O)c1cc(C)cc(N)c1 131938386 343891403 /nfs/dbraw/zinc/89/14/03/343891403.db2.gz PJYFFPAKHNTXAX-UHFFFAOYSA-N 0 0 190.246 1.493 10 30 ADEERN CC#CC[C@@H](O)c1cc(F)ccc1N 131923441 343891406 /nfs/dbraw/zinc/89/14/06/343891406.db2.gz GUPJDUSZGZIRQQ-LLVKDONJSA-N 0 0 193.221 1.855 10 30 ADEERN COc1nc2cc(C#N)ccc2[nH]1 131971417 343891570 /nfs/dbraw/zinc/89/15/70/343891570.db2.gz VFSPCMYJCLCZDR-UHFFFAOYSA-N 0 0 173.175 1.443 10 30 ADEERN O=C[C@@H]1CCCCN1Cc1ccoc1 132067492 343893290 /nfs/dbraw/zinc/89/32/90/343893290.db2.gz YDBUQGWLUYAXQC-NSHDSACASA-N 0 0 193.246 1.833 10 30 ADEERN O=C[C@H]1CCCCN1Cc1ccoc1 132067291 343893438 /nfs/dbraw/zinc/89/34/38/343893438.db2.gz YDBUQGWLUYAXQC-LLVKDONJSA-N 0 0 193.246 1.833 10 30 ADEERN N#C[C@@]1(Cc2ccoc2)CCOC1 132087987 343893655 /nfs/dbraw/zinc/89/36/55/343893655.db2.gz FDYULLBWOHCUTE-JTQLQIEISA-N 0 0 177.203 1.752 10 30 ADEERN N#C[C@]1(Cc2ccoc2)CCOC1 132088217 343893739 /nfs/dbraw/zinc/89/37/39/343893739.db2.gz FDYULLBWOHCUTE-SNVBAGLBSA-N 0 0 177.203 1.752 10 30 ADEERN CC(=O)[C@@](C)(C#N)Cc1ccoc1 132090316 343893819 /nfs/dbraw/zinc/89/38/19/343893819.db2.gz JYQSBBWWPJLUKH-SNVBAGLBSA-N 0 0 177.203 1.941 10 30 ADEERN CC(=O)[C@](C)(C#N)Cc1ccoc1 132090084 343893849 /nfs/dbraw/zinc/89/38/49/343893849.db2.gz JYQSBBWWPJLUKH-JTQLQIEISA-N 0 0 177.203 1.941 10 30 ADEERN C=CCc1cnn(C)c1 132076972 343893911 /nfs/dbraw/zinc/89/39/11/343893911.db2.gz ZERVVYATDRNKEY-UHFFFAOYSA-N 0 0 122.171 1.149 10 30 ADEERN N#Cc1ncccc1N=[N+]=[N-] 132116255 343894367 /nfs/dbraw/zinc/89/43/67/343894367.db2.gz AQRVSMKNOAACER-UHFFFAOYSA-N 0 0 145.125 1.895 10 30 ADEERN C[C@@H]1CCCN(CCS)C1=O 132134661 343894784 /nfs/dbraw/zinc/89/47/84/343894784.db2.gz CAIRQXGOQSDIOD-SSDOTTSWSA-N 0 0 173.281 1.175 10 30 ADEERN C#CC(=O)[C@@H](OC)C(C)(C)C 132197677 343895577 /nfs/dbraw/zinc/89/55/77/343895577.db2.gz BZYCYYHXVKXLRX-MRVPVSSYSA-N 0 0 154.209 1.250 10 30 ADEERN COc1ccc(CNO)cc1C#N 132191775 343895663 /nfs/dbraw/zinc/89/56/63/343895663.db2.gz YQMVXMPDZCFUEO-UHFFFAOYSA-N 0 0 178.191 1.046 10 30 ADEERN C#CC(=O)C(C)(C)OCC 132276459 343896276 /nfs/dbraw/zinc/89/62/76/343896276.db2.gz IMGZADVWXQSXOJ-UHFFFAOYSA-N 0 0 140.182 1.004 10 30 ADEERN C[C@H]1SCC[N@H+](C[C@@H]2CO2)[C@@H]1C 132336022 343896767 /nfs/dbraw/zinc/89/67/67/343896767.db2.gz NIQMRXBUSOOOCA-IWSPIJDZSA-N 0 0 187.308 1.211 10 30 ADEERN C[C@H]1[C@@H](C)SCC[N@@H+]1C[C@@H]1CO1 132336203 343896773 /nfs/dbraw/zinc/89/67/73/343896773.db2.gz NIQMRXBUSOOOCA-DJLDLDEBSA-N 0 0 187.308 1.211 10 30 ADEERN C#CCNc1ccc(CO)cc1 132319726 343896781 /nfs/dbraw/zinc/89/67/81/343896781.db2.gz ZADUOJNWYGGGPA-UHFFFAOYSA-N 0 0 161.204 1.224 10 30 ADEERN C[C@@H]1SCC[N@H+](C[C@@H]2CO2)[C@@H]1C 132335638 343897026 /nfs/dbraw/zinc/89/70/26/343897026.db2.gz NIQMRXBUSOOOCA-HRDYMLBCSA-N 0 0 187.308 1.211 10 30 ADEERN COC(=O)C#Cc1cccc(C)c1F 132386899 343897447 /nfs/dbraw/zinc/89/74/47/343897447.db2.gz YXXLBBCSYKZPIC-UHFFFAOYSA-N 0 0 192.189 1.659 10 30 ADEERN C[C@@H]1SCCN([C@@H](C)C#N)[C@H]1C 132398916 343897859 /nfs/dbraw/zinc/89/78/59/343897859.db2.gz GHYYZCMZKYOPSM-CIUDSAMLSA-N 0 0 184.308 1.724 10 30 ADEERN C[C@@H]1SCCN([C@@H](C)C#N)[C@@H]1C 132398733 343897961 /nfs/dbraw/zinc/89/79/61/343897961.db2.gz GHYYZCMZKYOPSM-YIZRAAEISA-N 0 0 184.308 1.724 10 30 ADEERN CCc1cc(CC)n(CC#N)n1 132491366 343898922 /nfs/dbraw/zinc/89/89/22/343898922.db2.gz DSUNEGBUKWRGSH-UHFFFAOYSA-N 0 0 163.224 1.531 10 30 ADEERN OCC#Cc1cccc2c1OCCC2 132541545 343900080 /nfs/dbraw/zinc/90/00/80/343900080.db2.gz JUNKVDBEUUEISC-UHFFFAOYSA-N 0 0 188.226 1.355 10 30 ADEERN CC=C=CC(=O)c1ncc(C)cn1 132565996 343900646 /nfs/dbraw/zinc/90/06/46/343900646.db2.gz CZTRMRSIGPWZPL-UHFFFAOYSA-N 0 0 174.203 1.381 10 30 ADEERN O=CCc1cccc2c1OCCC2 132565337 343900650 /nfs/dbraw/zinc/90/06/50/343900650.db2.gz QMZSSZHRNCHFNY-UHFFFAOYSA-N 0 0 176.215 1.753 10 30 ADEERN C[C@H]1[C@@H](C)SCCN1CC=O 132572400 343900656 /nfs/dbraw/zinc/90/06/56/343900656.db2.gz MOVJOJOYBVGHSR-JGVFFNPUSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@@H]1SCCN(CC=O)[C@@H]1C 132571768 343900665 /nfs/dbraw/zinc/90/06/65/343900665.db2.gz MOVJOJOYBVGHSR-SFYZADRCSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@H]1SCCN(CC=O)[C@@H]1C 132572166 343900704 /nfs/dbraw/zinc/90/07/04/343900704.db2.gz MOVJOJOYBVGHSR-HTQZYQBOSA-N 0 0 173.281 1.011 10 30 ADEERN C#CCCC(=O)c1ncc(C)cn1 132570888 343900766 /nfs/dbraw/zinc/90/07/66/343900766.db2.gz MYIZRJOZDMSIDY-UHFFFAOYSA-N 0 0 174.203 1.381 10 30 ADEERN CC=CC(=O)c1ncc(C)cn1 132573081 343900876 /nfs/dbraw/zinc/90/08/76/343900876.db2.gz IQUHBOOBVPXYAE-UHFFFAOYSA-N 0 0 162.192 1.544 10 30 ADEERN C=CC(=O)c1ncc(C)cn1 132583031 343900949 /nfs/dbraw/zinc/90/09/49/343900949.db2.gz WBPHOWBIOGJCMH-UHFFFAOYSA-N 0 0 148.165 1.154 10 30 ADEERN C[C@@H]1SCCN(CC=O)[C@H]1C 132571963 343900996 /nfs/dbraw/zinc/90/09/96/343900996.db2.gz MOVJOJOYBVGHSR-YUMQZZPRSA-N 0 0 173.281 1.011 10 30 ADEERN CC(C)=CC(=O)c1ncc(C)cn1 132568107 343901054 /nfs/dbraw/zinc/90/10/54/343901054.db2.gz HLFWYUMROGPERD-UHFFFAOYSA-N 0 0 176.219 1.934 10 30 ADEERN C=CC[C@@H](O)c1ncc(C)cn1 132598512 343901294 /nfs/dbraw/zinc/90/12/94/343901294.db2.gz OUPPZJLUAWADHA-MRVPVSSYSA-N 0 0 164.208 1.395 10 30 ADEERN C=CC[C@H](O)c1ncc(C)cn1 132598698 343901481 /nfs/dbraw/zinc/90/14/81/343901481.db2.gz OUPPZJLUAWADHA-QMMMGPOBSA-N 0 0 164.208 1.395 10 30 ADEERN C=C(C)C(=O)c1ncc(C)cn1 132586277 343901500 /nfs/dbraw/zinc/90/15/00/343901500.db2.gz QDQHDAMBENWSIG-UHFFFAOYSA-N 0 0 162.192 1.544 10 30 ADEERN C=C(C)[C@@H](N)c1ncc(C)cn1 132657345 343901864 /nfs/dbraw/zinc/90/18/64/343901864.db2.gz WIXVHEKQYASENU-MRVPVSSYSA-N 0 0 163.224 1.361 10 30 ADEERN C=C[C@@H](NC)c1ncc(C)cn1 132670299 343902412 /nfs/dbraw/zinc/90/24/12/343902412.db2.gz BTKHSQLNYXKZPQ-MRVPVSSYSA-N 0 0 163.224 1.232 10 30 ADEERN C=C(C)C[C@@H]([NH3+])c1ncc(C)cn1 132658169 343902493 /nfs/dbraw/zinc/90/24/93/343902493.db2.gz WRMAGRYCRUOHOZ-SECBINFHSA-N 0 0 177.251 1.751 10 30 ADEERN c1cc2c(c(C[C@H]3CO3)c1)OCC2 132670241 343902499 /nfs/dbraw/zinc/90/24/99/343902499.db2.gz JVQARBAEAOJNCZ-JTQLQIEISA-N 0 0 176.215 1.563 10 30 ADEERN CC#CC[C@@H](NC)c1ncc(C)cn1 132677578 343902546 /nfs/dbraw/zinc/90/25/46/343902546.db2.gz RLLJZOYYCAJQDJ-SNVBAGLBSA-N 0 0 189.262 1.459 10 30 ADEERN CC#CC[C@H](NC)c1ncc(C)cn1 132677381 343902552 /nfs/dbraw/zinc/90/25/52/343902552.db2.gz RLLJZOYYCAJQDJ-JTQLQIEISA-N 0 0 189.262 1.459 10 30 ADEERN C=C[C@H](NC)c1ncc(C)cn1 132670486 343902639 /nfs/dbraw/zinc/90/26/39/343902639.db2.gz BTKHSQLNYXKZPQ-QMMMGPOBSA-N 0 0 163.224 1.232 10 30 ADEERN C=CCNC1=CC(=O)CC1 132724226 343902967 /nfs/dbraw/zinc/90/29/67/343902967.db2.gz BIHWWYFNFJWRDC-UHFFFAOYSA-N 0 0 137.182 1.009 10 30 ADEERN CC(C)NC1=CC(=O)CC1 132722879 343902973 /nfs/dbraw/zinc/90/29/73/343902973.db2.gz YYWIMEOTCYPRCY-UHFFFAOYSA-N 0 0 139.198 1.231 10 30 ADEERN CC[C@H](C)NC1=CC(=O)CC1 132723297 343903006 /nfs/dbraw/zinc/90/30/06/343903006.db2.gz KQJUGTMCBDMIHL-ZETCQYMHSA-N 0 0 153.225 1.621 10 30 ADEERN C#C[C@@H](NCC)c1ncc(C)cn1 132711694 343903069 /nfs/dbraw/zinc/90/30/69/343903069.db2.gz ICRAGYZXVOPCJH-SECBINFHSA-N 0 0 175.235 1.069 10 30 ADEERN C#C[C@H](NCC)c1ncc(C)cn1 132711470 343903128 /nfs/dbraw/zinc/90/31/28/343903128.db2.gz ICRAGYZXVOPCJH-VIFPVBQESA-N 0 0 175.235 1.069 10 30 ADEERN CCN(CC)C1=CC(=O)CC1 132722687 343903151 /nfs/dbraw/zinc/90/31/51/343903151.db2.gz CBYAOVXTCMMCDT-UHFFFAOYSA-N 0 0 153.225 1.575 10 30 ADEERN CCCNC1=CC(=O)CC1 132723947 343903163 /nfs/dbraw/zinc/90/31/63/343903163.db2.gz SQEKVIQRRZQJQT-UHFFFAOYSA-N 0 0 139.198 1.233 10 30 ADEERN COc1cc(C#N)ccc1NC=O 132716243 343903198 /nfs/dbraw/zinc/90/31/98/343903198.db2.gz CMVASRORVOBIKV-UHFFFAOYSA-N 0 0 176.175 1.135 10 30 ADEERN Cc1ccccc1[C@@]1(C#N)C[C@H]1CO 132779060 343903508 /nfs/dbraw/zinc/90/35/08/343903508.db2.gz KXYCCJINKIZTRS-CMPLNLGQSA-N 0 0 187.242 1.769 10 30 ADEERN Cc1ccccc1[C@@]1(C#N)C[C@@H]1CO 132778666 343903600 /nfs/dbraw/zinc/90/36/00/343903600.db2.gz KXYCCJINKIZTRS-ZYHUDNBSSA-N 0 0 187.242 1.769 10 30 ADEERN Cc1ccccc1[C@]1(C#N)C[C@H]1CO 132778884 343903697 /nfs/dbraw/zinc/90/36/97/343903697.db2.gz KXYCCJINKIZTRS-JQWIXIFHSA-N 0 0 187.242 1.769 10 30 ADEERN N#CCN1CC[C@H]2CCCC[C@H]21 132761773 343903744 /nfs/dbraw/zinc/90/37/44/343903744.db2.gz XXRSCHRUSKCORS-NXEZZACHSA-N 0 0 164.252 1.774 10 30 ADEERN CC(C)(C)S[C@@]1(C#N)C[C@@H]1CO 132794023 343904145 /nfs/dbraw/zinc/90/41/45/343904145.db2.gz XIMDZRQWORIKAR-VXNVDRBHSA-N 0 0 185.292 1.793 10 30 ADEERN CC(C)(C)S[C@@]1(C#N)C[C@H]1CO 132794452 343904160 /nfs/dbraw/zinc/90/41/60/343904160.db2.gz XIMDZRQWORIKAR-IONNQARKSA-N 0 0 185.292 1.793 10 30 ADEERN N#C[C@]1(c2ccc(F)cc2)C[C@H]1CO 132783026 343904174 /nfs/dbraw/zinc/90/41/74/343904174.db2.gz MIGZCLHMZSTCLP-ONGXEEELSA-N 0 0 191.205 1.599 10 30 ADEERN N#C[C@@]1(c2ccccc2F)C[C@H]1CO 132785725 343904178 /nfs/dbraw/zinc/90/41/78/343904178.db2.gz TVFMUFQCUYFIJP-KWQFWETISA-N 0 0 191.205 1.599 10 30 ADEERN N#C[C@@]1(c2cccc(F)c2)C[C@H]1CO 132781980 343904210 /nfs/dbraw/zinc/90/42/10/343904210.db2.gz OXULQWAGKQZCRG-GXSJLCMTSA-N 0 0 191.205 1.599 10 30 ADEERN CC(C)S[C@]1(C#N)C[C@H]1CO 132793374 343904223 /nfs/dbraw/zinc/90/42/23/343904223.db2.gz VMXDESOGFZDJRF-YUMQZZPRSA-N 0 0 171.265 1.403 10 30 ADEERN CC(C)(C)S[C@]1(C#N)C[C@@H]1CO 132793806 343904248 /nfs/dbraw/zinc/90/42/48/343904248.db2.gz XIMDZRQWORIKAR-APPZFPTMSA-N 0 0 185.292 1.793 10 30 ADEERN N#C[C@]1(c2ccccc2F)C[C@H]1CO 132785908 343904251 /nfs/dbraw/zinc/90/42/51/343904251.db2.gz TVFMUFQCUYFIJP-GZMMTYOYSA-N 0 0 191.205 1.599 10 30 ADEERN C#CCC(=O)c1ccncc1C 132784232 343904253 /nfs/dbraw/zinc/90/42/53/343904253.db2.gz AYVJOQMUAYIEFD-UHFFFAOYSA-N 0 0 159.188 1.596 10 30 ADEERN N#C[C@@]1(c2ccc(F)cc2)C[C@H]1CO 132782815 343904256 /nfs/dbraw/zinc/90/42/56/343904256.db2.gz MIGZCLHMZSTCLP-GXSJLCMTSA-N 0 0 191.205 1.599 10 30 ADEERN CCS[C@]1(C#N)C[C@H]1CO 132791758 343904262 /nfs/dbraw/zinc/90/42/62/343904262.db2.gz SINRTTYJGLNFLK-BQBZGAKWSA-N 0 0 157.238 1.014 10 30 ADEERN CCS[C@@]1(C#N)C[C@H]1CO 132791964 343904265 /nfs/dbraw/zinc/90/42/65/343904265.db2.gz SINRTTYJGLNFLK-NKWVEPMBSA-N 0 0 157.238 1.014 10 30 ADEERN CC(C)(C)S[C@]1(C#N)C[C@H]1CO 132794236 343904267 /nfs/dbraw/zinc/90/42/67/343904267.db2.gz XIMDZRQWORIKAR-CBAPKCEASA-N 0 0 185.292 1.793 10 30 ADEERN CC(C)S[C@@]1(C#N)C[C@H]1CO 132793574 343904288 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167.252 1.725 10 30 ADEERN C=C(C)C[C@H]1CCCCNC1=O 133954680 343930463 /nfs/dbraw/zinc/93/04/63/343930463.db2.gz JFKVJXBSXKRXSX-SECBINFHSA-N 0 0 167.252 1.869 10 30 ADEERN C#CCC[C@H]1CCCCNC1=O 133968795 343930552 /nfs/dbraw/zinc/93/05/52/343930552.db2.gz OEIFWYATPAAZPF-VIFPVBQESA-N 0 0 165.236 1.316 10 30 ADEERN C=C(C)C[C@@H]1CCCCNC1=O 133954481 343930572 /nfs/dbraw/zinc/93/05/72/343930572.db2.gz JFKVJXBSXKRXSX-VIFPVBQESA-N 0 0 167.252 1.869 10 30 ADEERN C#CCC[C@@H]1CCCCNC1=O 133968597 343930658 /nfs/dbraw/zinc/93/06/58/343930658.db2.gz OEIFWYATPAAZPF-SECBINFHSA-N 0 0 165.236 1.316 10 30 ADEERN N#Cc1cc(C=O)c(F)c([N+](=O)[O-])c1 134040435 343932344 /nfs/dbraw/zinc/93/23/44/343932344.db2.gz RQEIFRDDVQACNR-UHFFFAOYSA-N 0 0 194.121 1.418 10 30 ADEERN C[C@H]1CCCN(C[C@@H](C)C#N)C1=O 134067648 343932722 /nfs/dbraw/zinc/93/27/22/343932722.db2.gz FOUSPIZUVXEZQE-IUCAKERBSA-N 0 0 180.251 1.405 10 30 ADEERN C[C@H](C#N)CN1CCC[C@H](C)C1=O 134068074 343932739 /nfs/dbraw/zinc/93/27/39/343932739.db2.gz 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/nfs/dbraw/zinc/93/41/72/343934172.db2.gz WDRGVGXPKSNCNS-UHFFFAOYSA-N 0 0 153.225 1.227 10 30 ADEERN C[C@@H](O)CCNc1cccnc1C#N 134112837 343934200 /nfs/dbraw/zinc/93/42/00/343934200.db2.gz OUGKWTYBRIVKNV-MRVPVSSYSA-N 0 0 191.234 1.136 10 30 ADEERN C=C(C)CN1CCCC(=O)C1 134131306 343934625 /nfs/dbraw/zinc/93/46/25/343934625.db2.gz MMVNEPSNFZMYFI-UHFFFAOYSA-N 0 0 153.225 1.227 10 30 ADEERN C#CC[C@]1(O)C=CCCC1 135114663 343955241 /nfs/dbraw/zinc/95/52/41/343955241.db2.gz DHKBNSQDBCRQTH-VIFPVBQESA-N 0 0 136.194 1.481 10 30 ADEERN C[C@@H](NN(C)C)c1cccc(C#N)c1 134148129 343934872 /nfs/dbraw/zinc/93/48/72/343934872.db2.gz ZXMFUCHETHGEAJ-SECBINFHSA-N 0 0 189.262 1.685 10 30 ADEERN C=C(CC)CN1CCCC(=O)C1 134151186 343935208 /nfs/dbraw/zinc/93/52/08/343935208.db2.gz GFHOBXQTSBBVLB-UHFFFAOYSA-N 0 0 167.252 1.618 10 30 ADEERN C[C@H](NN(C)C)c1cccc(C#N)c1 134147933 343935230 /nfs/dbraw/zinc/93/52/30/343935230.db2.gz ZXMFUCHETHGEAJ-VIFPVBQESA-N 0 0 189.262 1.685 10 30 ADEERN C=C(Cl)CN1CCCC(=O)C1 134168174 343935464 /nfs/dbraw/zinc/93/54/64/343935464.db2.gz RXCUHPXUBCVAOT-UHFFFAOYSA-N 0 0 173.643 1.404 10 30 ADEERN C[C@@H](NC(=O)CC#N)C(C)(C)C 134180895 343935497 /nfs/dbraw/zinc/93/54/97/343935497.db2.gz KISNXTVAKQEMSU-SSDOTTSWSA-N 0 0 168.240 1.451 10 30 ADEERN C=C[C@H](C)N1CCCC(=O)C1 134206556 343936556 /nfs/dbraw/zinc/93/65/56/343936556.db2.gz HZFBCDMNLAJYKI-QMMMGPOBSA-N 0 0 153.225 1.226 10 30 ADEERN C[C@@H](NN(C)C)c1ccc(C#N)cc1 134205018 343936293 /nfs/dbraw/zinc/93/62/93/343936293.db2.gz PPKHUGNJXSUWES-SECBINFHSA-N 0 0 189.262 1.685 10 30 ADEERN C[C@H](NN(C)C)c1ccc(C#N)cc1 134204914 343936504 /nfs/dbraw/zinc/93/65/04/343936504.db2.gz PPKHUGNJXSUWES-VIFPVBQESA-N 0 0 189.262 1.685 10 30 ADEERN CC(C)(C#N)CCN1CCCC(=O)C1 134210974 343936916 /nfs/dbraw/zinc/93/69/16/343936916.db2.gz BZCWOQNGTMTNEN-UHFFFAOYSA-N 0 0 194.278 1.591 10 30 ADEERN C[C@H]1CCC[C@@H](C)N1C[C@@H](N)C#N 134211747 343936936 /nfs/dbraw/zinc/93/69/36/343936936.db2.gz LEYOFPIXFOTQTI-AEJSXWLSSA-N 0 0 181.283 1.100 10 30 ADEERN CN[C@@H](C#N)CN1[C@@H](C)CCC[C@H]1C 134211888 343936988 /nfs/dbraw/zinc/93/69/88/343936988.db2.gz LOHQSOANRPNZTC-AXFHLTTASA-N 0 0 195.310 1.361 10 30 ADEERN CC(C)CN[C@]1(C#N)CCCN(C)C1 134317146 343939075 /nfs/dbraw/zinc/93/90/75/343939075.db2.gz CUVMXVJAFNEEOF-NSHDSACASA-N 0 0 195.310 1.220 10 30 ADEERN CC[C@H](C)N[C@]1(C#N)CCCN(C)C1 134319764 343939128 /nfs/dbraw/zinc/93/91/28/343939128.db2.gz BZOCBNSPSLKXHU-QWRGUYRKSA-N 0 0 195.310 1.362 10 30 ADEERN CC[C@@H](C)N[C@]1(C#N)CCCN(C)C1 134319739 343939171 /nfs/dbraw/zinc/93/91/71/343939171.db2.gz BZOCBNSPSLKXHU-MNOVXSKESA-N 0 0 195.310 1.362 10 30 ADEERN CC(C)CN[C@@]1(C#N)CCCN(C)C1 134317162 343939246 /nfs/dbraw/zinc/93/92/46/343939246.db2.gz CUVMXVJAFNEEOF-LLVKDONJSA-N 0 0 195.310 1.220 10 30 ADEERN CN1CCC[C@](C#N)(N2CCCC2)C1 134354457 343941030 /nfs/dbraw/zinc/94/10/30/343941030.db2.gz XHOYLEMEPJXTCQ-LLVKDONJSA-N 0 0 193.294 1.070 10 30 ADEERN CCN(CC)[C@@]1(C#N)CCCN(C)C1 134354390 343941408 /nfs/dbraw/zinc/94/14/08/343941408.db2.gz VWBMDXYOCSTEGU-LLVKDONJSA-N 0 0 195.310 1.316 10 30 ADEERN CN1CCC[C@@](C#N)(N2CCCC2)C1 134354427 343941513 /nfs/dbraw/zinc/94/15/13/343941513.db2.gz XHOYLEMEPJXTCQ-NSHDSACASA-N 0 0 193.294 1.070 10 30 ADEERN CC(C)CN[C@]1(C#N)CCO[C@@H]1C 134417142 343942299 /nfs/dbraw/zinc/94/22/99/343942299.db2.gz IYVDVHCADLWRQA-ZJUUUORDSA-N 0 0 182.267 1.303 10 30 ADEERN CC[C@H](C)N[C@@]1(C#N)CCO[C@@H]1C 134419434 343942367 /nfs/dbraw/zinc/94/23/67/343942367.db2.gz HHTKLGFVCKEFKC-IVZWLZJFSA-N 0 0 182.267 1.446 10 30 ADEERN CC(C)CN[C@@]1(C#N)CCO[C@H]1C 134417121 343942435 /nfs/dbraw/zinc/94/24/35/343942435.db2.gz IYVDVHCADLWRQA-VHSXEESVSA-N 0 0 182.267 1.303 10 30 ADEERN C[C@@H]1OCC[C@@]1(C#N)NC1CCCC1 134418819 343942437 /nfs/dbraw/zinc/94/24/37/343942437.db2.gz SVZRCKXUXXDVCU-ONGXEEELSA-N 0 0 194.278 1.590 10 30 ADEERN CC(C)CN[C@]1(C#N)CCO[C@H]1C 134417167 343942488 /nfs/dbraw/zinc/94/24/88/343942488.db2.gz IYVDVHCADLWRQA-UWVGGRQHSA-N 0 0 182.267 1.303 10 30 ADEERN CC[C@H](C)N[C@]1(C#N)CCO[C@@H]1C 134419392 343942520 /nfs/dbraw/zinc/94/25/20/343942520.db2.gz HHTKLGFVCKEFKC-AEJSXWLSSA-N 0 0 182.267 1.446 10 30 ADEERN CC(C)CN[C@@]1(C#N)CCO[C@@H]1C 134417102 343942522 /nfs/dbraw/zinc/94/25/22/343942522.db2.gz IYVDVHCADLWRQA-NXEZZACHSA-N 0 0 182.267 1.303 10 30 ADEERN C[C@H]1OCC[C@]1(C#N)NC1CCCC1 134418762 343942567 /nfs/dbraw/zinc/94/25/67/343942567.db2.gz SVZRCKXUXXDVCU-MWLCHTKSSA-N 0 0 194.278 1.590 10 30 ADEERN CCN(CC)[C@@]1(C#N)CCO[C@@H]1C 134451077 343943243 /nfs/dbraw/zinc/94/32/43/343943243.db2.gz GFSYMNAUJBGDGC-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@H]1OCC[C@]1(C#N)N1CCCC1 134451141 343943429 /nfs/dbraw/zinc/94/34/29/343943429.db2.gz NAUCGIRVUPHTDQ-NXEZZACHSA-N 0 0 180.251 1.153 10 30 ADEERN C[C@@H]1OCC[C@@]1(C#N)N1CCCC1 134451205 343943313 /nfs/dbraw/zinc/94/33/13/343943313.db2.gz NAUCGIRVUPHTDQ-UWVGGRQHSA-N 0 0 180.251 1.153 10 30 ADEERN CCN(CC)[C@]1(C#N)CCO[C@H]1C 134451095 343943380 /nfs/dbraw/zinc/94/33/80/343943380.db2.gz GFSYMNAUJBGDGC-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@H]1OCC[C@@]1(C#N)N1CCCC1 134451186 343943395 /nfs/dbraw/zinc/94/33/95/343943395.db2.gz NAUCGIRVUPHTDQ-ZJUUUORDSA-N 0 0 180.251 1.153 10 30 ADEERN CCN(CC)[C@@]1(C#N)CCO[C@H]1C 134451114 343943412 /nfs/dbraw/zinc/94/34/12/343943412.db2.gz GFSYMNAUJBGDGC-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN CCN(CC)[C@]1(C#N)CCO[C@@H]1C 134451053 343943423 /nfs/dbraw/zinc/94/34/23/343943423.db2.gz GFSYMNAUJBGDGC-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H]1OCC[C@]1(C#N)N1CCCC1 134451168 343943459 /nfs/dbraw/zinc/94/34/59/343943459.db2.gz NAUCGIRVUPHTDQ-VHSXEESVSA-N 0 0 180.251 1.153 10 30 ADEERN CC[C@](C)(C#N)[C@]1(O)CCO[C@@H]1C 134467278 343943627 /nfs/dbraw/zinc/94/36/27/343943627.db2.gz JJUVGAUWBLNRQT-BBBLOLIVSA-N 0 0 183.251 1.466 10 30 ADEERN CC(C)(C)ON[C@H]1CCC[C@H]1C#N 134505623 343943681 /nfs/dbraw/zinc/94/36/81/343943681.db2.gz SDSNQGRAVGOLSU-IUCAKERBSA-N 0 0 182.267 1.998 10 30 ADEERN C[C@@H]1OCC[C@]1(O)C1(C#N)CCC1 134466879 343943693 /nfs/dbraw/zinc/94/36/93/343943693.db2.gz YBYGPVCEKCLFMF-WCBMZHEXSA-N 0 0 181.235 1.220 10 30 ADEERN CC(C)(C)ON[C@H]1CCC[C@@H]1C#N 134505580 343943710 /nfs/dbraw/zinc/94/37/10/343943710.db2.gz SDSNQGRAVGOLSU-BDAKNGLRSA-N 0 0 182.267 1.998 10 30 ADEERN CCC[C@H](C#N)[C@]1(O)CCO[C@@H]1C 134466657 343943724 /nfs/dbraw/zinc/94/37/24/343943724.db2.gz XGBVPAGNWZWVCI-BBBLOLIVSA-N 0 0 183.251 1.466 10 30 ADEERN CC(C)(C)ON[C@@H]1CCC[C@@H]1C#N 134505558 343943810 /nfs/dbraw/zinc/94/38/10/343943810.db2.gz SDSNQGRAVGOLSU-RKDXNWHRSA-N 0 0 182.267 1.998 10 30 ADEERN CCC[C@H](C#N)[C@@]1(O)CCO[C@@H]1C 134466696 343943833 /nfs/dbraw/zinc/94/38/33/343943833.db2.gz XGBVPAGNWZWVCI-OPRDCNLKSA-N 0 0 183.251 1.466 10 30 ADEERN CC(C)(C)ON[C@@H]1CCC[C@H]1C#N 134505601 343943838 /nfs/dbraw/zinc/94/38/38/343943838.db2.gz SDSNQGRAVGOLSU-DTWKUNHWSA-N 0 0 182.267 1.998 10 30 ADEERN CC[C@](C)(C#N)[C@@]1(O)CCO[C@@H]1C 134467314 343943871 /nfs/dbraw/zinc/94/38/71/343943871.db2.gz JJUVGAUWBLNRQT-OPRDCNLKSA-N 0 0 183.251 1.466 10 30 ADEERN C[C@@H]1OCC[C@@]1(O)C1(C#N)CCC1 134466836 343943897 /nfs/dbraw/zinc/94/38/97/343943897.db2.gz YBYGPVCEKCLFMF-WPRPVWTQSA-N 0 0 181.235 1.220 10 30 ADEERN C[C@H]1OCC[C@@]1(O)C1(C#N)CCC1 134466817 343943961 /nfs/dbraw/zinc/94/39/61/343943961.db2.gz YBYGPVCEKCLFMF-SCZZXKLOSA-N 0 0 181.235 1.220 10 30 ADEERN C[C@H]1OCC[C@]1(O)C1(C#N)CCC1 134466858 343943976 /nfs/dbraw/zinc/94/39/76/343943976.db2.gz YBYGPVCEKCLFMF-PSASIEDQSA-N 0 0 181.235 1.220 10 30 ADEERN C=C[C@H](C)[C@@H]1CSCC1=O 134556017 343944658 /nfs/dbraw/zinc/94/46/58/343944658.db2.gz ADXGBDFGLOBXLV-BQBZGAKWSA-N 0 0 156.250 1.741 10 30 ADEERN C=C[C@@H](C)[C@@H]1CSCC1=O 134556037 343944768 /nfs/dbraw/zinc/94/47/68/343944768.db2.gz ADXGBDFGLOBXLV-RQJHMYQMSA-N 0 0 156.250 1.741 10 30 ADEERN C=C[C@H](C)[C@H]1CSCC1=O 134556056 343944781 /nfs/dbraw/zinc/94/47/81/343944781.db2.gz ADXGBDFGLOBXLV-NKWVEPMBSA-N 0 0 156.250 1.741 10 30 ADEERN C=C[C@@H](C)[C@H]1CSCC1=O 134556079 343944822 /nfs/dbraw/zinc/94/48/22/343944822.db2.gz ADXGBDFGLOBXLV-RNFRBKRXSA-N 0 0 156.250 1.741 10 30 ADEERN C=C(C)C[C@@H]1CSCC1=O 134561526 343945376 /nfs/dbraw/zinc/94/53/76/343945376.db2.gz BXIXJUYVEIPWAY-SSDOTTSWSA-N 0 0 156.250 1.885 10 30 ADEERN C=C(C)C[C@H]1CSCC1=O 134561547 343945366 /nfs/dbraw/zinc/94/53/66/343945366.db2.gz BXIXJUYVEIPWAY-ZETCQYMHSA-N 0 0 156.250 1.885 10 30 ADEERN CC#CC[C@H]1CSCC1=O 134568769 343945791 /nfs/dbraw/zinc/94/57/91/343945791.db2.gz XBXMEVSVUSUEPA-ZETCQYMHSA-N 0 0 154.234 1.332 10 30 ADEERN CC#CC[C@H]1CSC[C@H]1O 134656127 343947427 /nfs/dbraw/zinc/94/74/27/343947427.db2.gz WKABLEOPLZYYCY-JGVFFNPUSA-N 0 0 156.250 1.124 10 30 ADEERN CC#CC[C@@H]1CSC[C@@H]1O 134656069 343947533 /nfs/dbraw/zinc/94/75/33/343947533.db2.gz WKABLEOPLZYYCY-SFYZADRCSA-N 0 0 156.250 1.124 10 30 ADEERN C[C@@H]1OCC[C@H]1N(C)[C@@H](C)CC#N 134694253 343948381 /nfs/dbraw/zinc/94/83/81/343948381.db2.gz FBLJXTSHQXIMEE-LPEHRKFASA-N 0 0 182.267 1.398 10 30 ADEERN C[C@@H]1OCC[C@@H]1N(C)[C@@H](C)CC#N 134694292 343948548 /nfs/dbraw/zinc/94/85/48/343948548.db2.gz FBLJXTSHQXIMEE-GUBZILKMSA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@H](C#N)N(C)[C@@H]1CCO[C@@H]1C 134694511 343948620 /nfs/dbraw/zinc/94/86/20/343948620.db2.gz ANUDFDZSBSHVCT-OPRDCNLKSA-N 0 0 182.267 1.398 10 30 ADEERN O=C(CS)N1CC[C@H]2CCCC[C@H]21 134840363 343950230 /nfs/dbraw/zinc/95/02/30/343950230.db2.gz ZDFUODQPAPVLJS-RKDXNWHRSA-N 0 0 199.319 1.707 10 30 ADEERN O=C(CS)N1CC[C@H]2CCCC[C@@H]21 134840386 343950312 /nfs/dbraw/zinc/95/03/12/343950312.db2.gz ZDFUODQPAPVLJS-BDAKNGLRSA-N 0 0 199.319 1.707 10 30 ADEERN O=C(CS)N1CC[C@@H]2CCCC[C@@H]21 134840349 343950518 /nfs/dbraw/zinc/95/05/18/343950518.db2.gz ZDFUODQPAPVLJS-IUCAKERBSA-N 0 0 199.319 1.707 10 30 ADEERN CCCCC#C/C=C\C(=O)OC 138007494 343987801 /nfs/dbraw/zinc/98/78/01/343987801.db2.gz VFZSBDWDBGNHLW-HJWRWDBZSA-N 0 0 166.220 1.909 10 30 ADEERN Cc1ccnc(N(C)C)c1C#N 135060087 343953769 /nfs/dbraw/zinc/95/37/69/343953769.db2.gz DBQIDUQHSOXSIG-UHFFFAOYSA-N 0 0 161.208 1.328 10 30 ADEERN Cc1ccnc(-n2cccn2)c1C#N 135087436 343954768 /nfs/dbraw/zinc/95/47/68/343954768.db2.gz MLCYDKMATQNXRK-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN C#CC(C)(C)Oc1nccnc1C#N 135119461 343955269 /nfs/dbraw/zinc/95/52/69/343955269.db2.gz YGAIQIVMIAYBAT-UHFFFAOYSA-N 0 0 187.202 1.139 10 30 ADEERN C#CC(C)(C)Oc1cc(Cl)ncn1 135118992 343955151 /nfs/dbraw/zinc/95/51/51/343955151.db2.gz NUFUFOPHTYMLNL-UHFFFAOYSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC(C)(C)Oc1ccc(C#N)cn1 135119438 343955171 /nfs/dbraw/zinc/95/51/71/343955171.db2.gz PCSWYXKUDAOIMW-UHFFFAOYSA-N 0 0 186.214 1.744 10 30 ADEERN C#CC(C)(C)Oc1cccc(N)n1 135121613 343955190 /nfs/dbraw/zinc/95/51/90/343955190.db2.gz DUGBIXALFQLHIO-UHFFFAOYSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC(C)(C)Oc1ccnc(Cl)n1 135118437 343955193 /nfs/dbraw/zinc/95/51/93/343955193.db2.gz XRWABHRKJIJHQE-UHFFFAOYSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC[C@@]1(O)C=CCCC1 135114646 343955229 /nfs/dbraw/zinc/95/52/29/343955229.db2.gz DHKBNSQDBCRQTH-SECBINFHSA-N 0 0 136.194 1.481 10 30 ADEERN C#CC(C)(C)Oc1ccc(Cl)nn1 135118621 343955231 /nfs/dbraw/zinc/95/52/31/343955231.db2.gz RZBYAFKYWBHTKH-UHFFFAOYSA-N 0 0 196.637 1.921 10 30 ADEERN C#C[C@]1(O)C=CCCC1 135114971 343955236 /nfs/dbraw/zinc/95/52/36/343955236.db2.gz MAWMRWVKCHBDAF-QMMMGPOBSA-N 0 0 122.167 1.091 10 30 ADEERN C#CC(C)(C)Oc1nccnc1Cl 135118323 343955302 /nfs/dbraw/zinc/95/53/02/343955302.db2.gz OEDLVHXKJPIUKD-UHFFFAOYSA-N 0 0 196.637 1.921 10 30 ADEERN Cc1ccncc1C#CC(C)(C)O 135120508 343955304 /nfs/dbraw/zinc/95/53/04/343955304.db2.gz KFMXUTAPDWIVBA-UHFFFAOYSA-N 0 0 175.231 1.512 10 30 ADEERN Cc1cnccc1C#CC(C)(C)O 135120486 343955365 /nfs/dbraw/zinc/95/53/65/343955365.db2.gz LKVGVADINPZHFM-UHFFFAOYSA-N 0 0 175.231 1.512 10 30 ADEERN C#CC(C)(C)Oc1cc(F)ncn1 135118590 343955388 /nfs/dbraw/zinc/95/53/88/343955388.db2.gz TYEVXTCOWNFPTF-UHFFFAOYSA-N 0 0 180.182 1.406 10 30 ADEERN C#CC(C)(C)Oc1cncc(Cl)n1 135118463 343955421 /nfs/dbraw/zinc/95/54/21/343955421.db2.gz BVUYIEZLIQVKIY-UHFFFAOYSA-N 0 0 196.637 1.921 10 30 ADEERN C#CC(C)(C)Oc1cc(C#N)ccn1 135119410 343955438 /nfs/dbraw/zinc/95/54/38/343955438.db2.gz OXGKYWDVRJNQRH-UHFFFAOYSA-N 0 0 186.214 1.744 10 30 ADEERN C#C[C@H](C)Nc1cccc(C#N)c1 135162690 343955621 /nfs/dbraw/zinc/95/56/21/343955621.db2.gz CPYDLLKDQMJQCD-VIFPVBQESA-N 0 0 170.215 1.992 10 30 ADEERN C#C[C@@H](C)Nc1ccc(C#N)cc1 135163248 343955679 /nfs/dbraw/zinc/95/56/79/343955679.db2.gz PORHKTZWIJUBHR-SECBINFHSA-N 0 0 170.215 1.992 10 30 ADEERN C#C[C@@H](C)Nc1ccccc1C#N 135162661 343955745 /nfs/dbraw/zinc/95/57/45/343955745.db2.gz QGKLIBDRCAMIND-SECBINFHSA-N 0 0 170.215 1.992 10 30 ADEERN C#C[C@H](C)Nc1ccc(C#N)cc1 135163231 343955748 /nfs/dbraw/zinc/95/57/48/343955748.db2.gz PORHKTZWIJUBHR-VIFPVBQESA-N 0 0 170.215 1.992 10 30 ADEERN C#C[C@H](C)Nc1ccccc1C#N 135162639 343955783 /nfs/dbraw/zinc/95/57/83/343955783.db2.gz QGKLIBDRCAMIND-VIFPVBQESA-N 0 0 170.215 1.992 10 30 ADEERN C#C[C@@H](C)Nc1cccc(C#N)c1 135162710 343955823 /nfs/dbraw/zinc/95/58/23/343955823.db2.gz CPYDLLKDQMJQCD-SECBINFHSA-N 0 0 170.215 1.992 10 30 ADEERN C#C[C@@H](C)NCC(F)(F)F 135164459 343956220 /nfs/dbraw/zinc/95/62/20/343956220.db2.gz LKASHKCWSMJRKJ-RXMQYKEDSA-N 0 0 151.131 1.160 10 30 ADEERN CC(C)C[C@](C)(O)[C@]1(C#N)CCOC1 135178332 343956495 /nfs/dbraw/zinc/95/64/95/343956495.db2.gz PGBADJMLLZUAHX-QWRGUYRKSA-N 0 0 197.278 1.714 10 30 ADEERN CC(C)C[C@@](C)(O)[C@]1(C#N)CCOC1 135178350 343956669 /nfs/dbraw/zinc/95/66/69/343956669.db2.gz PGBADJMLLZUAHX-MNOVXSKESA-N 0 0 197.278 1.714 10 30 ADEERN CC(C)C[C@](C)(O)[C@@]1(C#N)CCOC1 135178371 343956779 /nfs/dbraw/zinc/95/67/79/343956779.db2.gz PGBADJMLLZUAHX-WDEREUQCSA-N 0 0 197.278 1.714 10 30 ADEERN CSc1nccc(C)c1/C(N)=N/O 135182552 343956819 /nfs/dbraw/zinc/95/68/19/343956819.db2.gz ASONKNCPKSJHFH-UHFFFAOYSA-N 0 0 197.263 1.206 10 30 ADEERN CC1(C)CN(CC=O)CCS1 135214764 343957395 /nfs/dbraw/zinc/95/73/95/343957395.db2.gz 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/nfs/dbraw/zinc/96/27/45/343962745.db2.gz PXKMPVLMVBDLNE-LLVKDONJSA-N 0 0 190.246 1.771 10 30 ADEERN CC(C)=CC(=O)c1ccc(N)cn1 135432238 343962782 /nfs/dbraw/zinc/96/27/82/343962782.db2.gz GMVOQDMBCNDLRK-UHFFFAOYSA-N 0 0 176.219 1.813 10 30 ADEERN C=C(C)C(=O)c1ccc(N)cn1 135432176 343962851 /nfs/dbraw/zinc/96/28/51/343962851.db2.gz ZBZZOPUELSPEBY-UHFFFAOYSA-N 0 0 162.192 1.423 10 30 ADEERN C=CC(=O)[C@@](C)(N)C(F)(F)F 135426498 343962901 /nfs/dbraw/zinc/96/29/01/343962901.db2.gz ZYFZBBQVBUWSEY-RXMQYKEDSA-N 0 0 167.130 1.021 10 30 ADEERN C=CC(=O)[C@@H]1CNc2ccccc21 135427469 343962951 /nfs/dbraw/zinc/96/29/51/343962951.db2.gz YJBWZJJFKJVGLL-SECBINFHSA-N 0 0 173.215 1.951 10 30 ADEERN C=CC(=O)c1cccc(N)c1C 135431800 343962992 /nfs/dbraw/zinc/96/29/92/343962992.db2.gz UXNRKEYJJQUGCJ-UHFFFAOYSA-N 0 0 161.204 1.946 10 30 ADEERN C=C(C)C(=O)c1ncccc1N 135437248 343963144 /nfs/dbraw/zinc/96/31/44/343963144.db2.gz SXTRALAQLCVRQJ-UHFFFAOYSA-N 0 0 162.192 1.423 10 30 ADEERN C#CCn1cc2c(c1)[C@@H](O)CCC2 135449285 343963181 /nfs/dbraw/zinc/96/31/81/343963181.db2.gz UOKJZBJEQPYZSV-NSHDSACASA-N 0 0 175.231 1.491 10 30 ADEERN C#CCCn1cc2c(c1)[C@H](O)CCC2 135445514 343963168 /nfs/dbraw/zinc/96/31/68/343963168.db2.gz OALCOGAVCJEMLB-GFCCVEGCSA-N 0 0 189.258 1.881 10 30 ADEERN C#CCn1cc2c(c1)[C@H](O)CCC2 135449264 343963171 /nfs/dbraw/zinc/96/31/71/343963171.db2.gz UOKJZBJEQPYZSV-LLVKDONJSA-N 0 0 175.231 1.491 10 30 ADEERN CC=CC(=O)C1=COCCC1 135439230 343963193 /nfs/dbraw/zinc/96/31/93/343963193.db2.gz XKPQMUDVGGAOJM-UHFFFAOYSA-N 0 0 152.193 1.826 10 30 ADEERN CC#CCn1cc2c(c1)[C@H](O)CCC2 135445148 343963210 /nfs/dbraw/zinc/96/32/10/343963210.db2.gz UXSKVVCRLYFNFL-GFCCVEGCSA-N 0 0 189.258 1.881 10 30 ADEERN CC(C)=CC(=O)c1ncccc1N 135437300 343963238 /nfs/dbraw/zinc/96/32/38/343963238.db2.gz XRJNSAQPVQTEEY-UHFFFAOYSA-N 0 0 176.219 1.813 10 30 ADEERN CC#CCn1cc2c(c1)[C@@H](O)CCC2 135445171 343963270 /nfs/dbraw/zinc/96/32/70/343963270.db2.gz UXSKVVCRLYFNFL-LBPRGKRZSA-N 0 0 189.258 1.881 10 30 ADEERN CC#CCCNC1=CC(=O)CC1 135438455 343963283 /nfs/dbraw/zinc/96/32/83/343963283.db2.gz ORKNPDXFEOZXOI-UHFFFAOYSA-N 0 0 163.220 1.236 10 30 ADEERN C#CCCn1cc2c(c1)[C@@H](O)CCC2 135445535 343963320 /nfs/dbraw/zinc/96/33/20/343963320.db2.gz OALCOGAVCJEMLB-LBPRGKRZSA-N 0 0 189.258 1.881 10 30 ADEERN C[C@@H]1C[C@H]1CNc1nccnc1C#N 135470624 343963634 /nfs/dbraw/zinc/96/36/34/343963634.db2.gz IYCGADARIRDRQU-SFYZADRCSA-N 0 0 188.234 1.416 10 30 ADEERN C[C@H]1C[C@@H]1CNc1nccnc1C#N 135470600 343963752 /nfs/dbraw/zinc/96/37/52/343963752.db2.gz IYCGADARIRDRQU-JGVFFNPUSA-N 0 0 188.234 1.416 10 30 ADEERN C=C(Cl)CNc1nccnc1C#N 135475945 343963775 /nfs/dbraw/zinc/96/37/75/343963775.db2.gz DEMRNDNHKWUFJQ-UHFFFAOYSA-N 0 0 194.625 1.513 10 30 ADEERN C#CC[C@H](C)Nc1ccc(C#N)cn1 135490084 343964095 /nfs/dbraw/zinc/96/40/95/343964095.db2.gz QVYHIPRTTLBOBK-VIFPVBQESA-N 0 0 185.230 1.777 10 30 ADEERN Cc1ccncc1[C@H](C#N)NC(C)C 135486812 343964244 /nfs/dbraw/zinc/96/42/44/343964244.db2.gz RWEURAPCNPZZSZ-NSHDSACASA-N 0 0 189.262 1.953 10 30 ADEERN C#CCN[C@H](C#N)c1cnccc1C 135490043 343964250 /nfs/dbraw/zinc/96/42/50/343964250.db2.gz GKGODVFMNSVBCN-LLVKDONJSA-N 0 0 185.230 1.178 10 30 ADEERN C#CC[C@H](O)c1cnccc1C 135513741 343964573 /nfs/dbraw/zinc/96/45/73/343964573.db2.gz VMDKIHZCNUNZMA-JTQLQIEISA-N 0 0 161.204 1.447 10 30 ADEERN CNC(=O)N(C)c1ccccc1C#N 135515986 343964587 /nfs/dbraw/zinc/96/45/87/343964587.db2.gz MDEINVCBPQPILP-UHFFFAOYSA-N 0 0 189.218 1.334 10 30 ADEERN C[C@H](CO)COc1ccccc1C#N 135518339 343964982 /nfs/dbraw/zinc/96/49/82/343964982.db2.gz GTQJILQCMUYAFS-SECBINFHSA-N 0 0 191.230 1.565 10 30 ADEERN C[C@H](CO)CNc1cccc(C#N)c1 135519809 343964988 /nfs/dbraw/zinc/96/49/88/343964988.db2.gz HFHOSWZRSJXBSA-VIFPVBQESA-N 0 0 190.246 1.599 10 30 ADEERN C[C@@H](CO)CNc1cccc(C#N)c1 135519831 343964999 /nfs/dbraw/zinc/96/49/99/343964999.db2.gz HFHOSWZRSJXBSA-SECBINFHSA-N 0 0 190.246 1.599 10 30 ADEERN Cc1ccncc1[C@H](O)[C@@H](C)C#N 135559231 343965392 /nfs/dbraw/zinc/96/53/92/343965392.db2.gz 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/nfs/dbraw/zinc/96/54/40/343965440.db2.gz UBEXWXGZCPSADV-UHFFFAOYSA-N 0 0 174.207 1.313 10 30 ADEERN CC1(Nc2nccc(C#N)c2N)CC1 135571536 343965443 /nfs/dbraw/zinc/96/54/43/343965443.db2.gz FFKGQKZUSQQUEZ-UHFFFAOYSA-N 0 0 188.234 1.500 10 30 ADEERN CN(C)NCc1ccc(C#N)s1 135563367 343965500 /nfs/dbraw/zinc/96/55/00/343965500.db2.gz PGGLDGIIXNWDHY-UHFFFAOYSA-N 0 0 181.264 1.186 10 30 ADEERN Cc1ccncc1[C@@H](O)[C@@H](C)C#N 135559247 343965505 /nfs/dbraw/zinc/96/55/05/343965505.db2.gz SLFVUOWYJLFCQL-WPRPVWTQSA-N 0 0 176.219 1.583 10 30 ADEERN Cc1ccncc1[C@@H](O)CC#N 135558875 343965509 /nfs/dbraw/zinc/96/55/09/343965509.db2.gz RNEJPWSXBYNOFS-VIFPVBQESA-N 0 0 162.192 1.337 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1cnccc1C 135559804 343965515 /nfs/dbraw/zinc/96/55/15/343965515.db2.gz NZXWFCAZNDZJJV-ONGXEEELSA-N 0 0 190.246 1.973 10 30 ADEERN N#Cc1c([C@H]2CCOC2)csc1N 135567574 343965523 /nfs/dbraw/zinc/96/55/23/343965523.db2.gz HQHCKFOVWPRYOG-LURJTMIESA-N 0 0 194.259 1.706 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1cnccc1C 135559830 343965525 /nfs/dbraw/zinc/96/55/25/343965525.db2.gz NZXWFCAZNDZJJV-KOLCDFICSA-N 0 0 190.246 1.973 10 30 ADEERN Cc1ccncc1[C@@H](O)C(C)(C)C#N 135559904 343965527 /nfs/dbraw/zinc/96/55/27/343965527.db2.gz MUUJYLQDLOJGBC-SNVBAGLBSA-N 0 0 190.246 1.973 10 30 ADEERN CC1(Nc2cc(C#N)ccn2)CC1 135572884 343965540 /nfs/dbraw/zinc/96/55/40/343965540.db2.gz XVPQNMYSIQIKFP-UHFFFAOYSA-N 0 0 173.219 1.918 10 30 ADEERN CN(CC1CC1)c1cnccc1C#N 135594224 343965824 /nfs/dbraw/zinc/96/58/24/343965824.db2.gz PMSMWSCJLSUCPS-UHFFFAOYSA-N 0 0 187.246 1.799 10 30 ADEERN COCCN(C)c1cnccc1C#N 135595402 343965834 /nfs/dbraw/zinc/96/58/34/343965834.db2.gz HRLGJPYJUOABIO-UHFFFAOYSA-N 0 0 191.234 1.036 10 30 ADEERN CC(C)COc1cnccc1C#N 135618858 343965845 /nfs/dbraw/zinc/96/58/45/343965845.db2.gz GLBYXRWEVNZYJS-UHFFFAOYSA-N 0 0 176.219 1.988 10 30 ADEERN CCCc1nc(C)c(C#N)c(N)n1 135629460 343965868 /nfs/dbraw/zinc/96/58/68/343965868.db2.gz ADLJQSKLMTZILD-UHFFFAOYSA-N 0 0 176.223 1.191 10 30 ADEERN C[C@@H]1CCN(c2cnccc2C#N)C1 135594486 343965872 /nfs/dbraw/zinc/96/58/72/343965872.db2.gz HOCYYKNHFFJFGJ-SECBINFHSA-N 0 0 187.246 1.799 10 30 ADEERN N#Cc1c(Cl)cc2c(c1N)OCC2 135616306 343965886 /nfs/dbraw/zinc/96/58/86/343965886.db2.gz CDVLUESBTGJTBQ-UHFFFAOYSA-N 0 0 194.621 1.729 10 30 ADEERN C[C@@H]1CCCN1c1cnccc1C#N 135594116 343965891 /nfs/dbraw/zinc/96/58/91/343965891.db2.gz HVVYAJWGSIDAQE-SECBINFHSA-N 0 0 187.246 1.942 10 30 ADEERN CN(c1cccnc1C#N)C1CCC1 135605643 343965898 /nfs/dbraw/zinc/96/58/98/343965898.db2.gz URGYHFMWMKTABL-UHFFFAOYSA-N 0 0 187.246 1.942 10 30 ADEERN C[C@@H]1C[C@H]1Nc1cnccc1C#N 135604482 343965902 /nfs/dbraw/zinc/96/59/02/343965902.db2.gz ITFUBGZOYQKCIT-VXNVDRBHSA-N 0 0 173.219 1.774 10 30 ADEERN CC(C)Oc1cnccc1C#N 135619269 343965905 /nfs/dbraw/zinc/96/59/05/343965905.db2.gz JXSWGEVNVFDIPS-UHFFFAOYSA-N 0 0 162.192 1.740 10 30 ADEERN CN(CC(F)F)c1cnc(C#N)cn1 135598943 343965925 /nfs/dbraw/zinc/96/59/25/343965925.db2.gz PEWXYKUZKXIKSL-UHFFFAOYSA-N 0 0 198.176 1.050 10 30 ADEERN CN(CC(F)F)c1nccnc1C#N 135598914 343965930 /nfs/dbraw/zinc/96/59/30/343965930.db2.gz WOWLCBMSILDUGB-UHFFFAOYSA-N 0 0 198.176 1.050 10 30 ADEERN C[C@H]1CCCN1c1cnccc1C#N 135594132 343965962 /nfs/dbraw/zinc/96/59/62/343965962.db2.gz HVVYAJWGSIDAQE-VIFPVBQESA-N 0 0 187.246 1.942 10 30 ADEERN COc1ccc(C#N)c(N)c1F 135622312 343965965 /nfs/dbraw/zinc/96/59/65/343965965.db2.gz BPRPLEUOUJCWOI-UHFFFAOYSA-N 0 0 166.155 1.288 10 30 ADEERN Cc1ccn(-c2cnccc2C#N)n1 135617958 343965979 /nfs/dbraw/zinc/96/59/79/343965979.db2.gz MWGDMHHEFLZBDU-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN C[C@H]1C[C@@H]1Nc1cnccc1C#N 135604461 343966011 /nfs/dbraw/zinc/96/60/11/343966011.db2.gz ITFUBGZOYQKCIT-CBAPKCEASA-N 0 0 173.219 1.774 10 30 ADEERN CCN(C)c1cnccc1C#N 135591293 343966012 /nfs/dbraw/zinc/96/60/12/343966012.db2.gz YFPXTSLHWUGXBV-UHFFFAOYSA-N 0 0 161.208 1.409 10 30 ADEERN CN(c1cnccc1C#N)C1CC1 135591358 343966013 /nfs/dbraw/zinc/96/60/13/343966013.db2.gz RJZVUHWHMJLOKH-UHFFFAOYSA-N 0 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CC(C)c1cc(O)cc(=O)o1 143244281 344017649 /nfs/dbraw/zinc/01/76/49/344017649.db2.gz GSXMMKBIKVEXMG-UHFFFAOYSA-N 0 0 154.165 1.042 10 30 ADEERN C=CC(=O)C(C)(F)F 143274865 344018036 /nfs/dbraw/zinc/01/80/36/344018036.db2.gz UJRZEHHECIDNIP-UHFFFAOYSA-N 0 0 120.098 1.397 10 30 ADEERN CCCCC[C@H](O)C[C@H]1CO1 143283851 344018320 /nfs/dbraw/zinc/01/83/20/344018320.db2.gz ZCRWZHCZPMNQEJ-IUCAKERBSA-N 0 0 158.241 1.717 10 30 ADEERN CC(=O)ONC(=O)Oc1ccccc1 143351036 344018328 /nfs/dbraw/zinc/01/83/28/344018328.db2.gz AVYNDLZMQATFOT-UHFFFAOYSA-N 0 0 195.174 1.253 10 30 ADEERN CC(C)NC1(C#N)CC1 143312466 344018384 /nfs/dbraw/zinc/01/83/84/344018384.db2.gz PVSMHCFHDUMHHN-UHFFFAOYSA-N 0 0 124.187 1.041 10 30 ADEERN CCCCC[C@H](O)C[C@@H]1CO1 143283445 344018428 /nfs/dbraw/zinc/01/84/28/344018428.db2.gz ZCRWZHCZPMNQEJ-DTWKUNHWSA-N 0 0 158.241 1.717 10 30 ADEERN CCCCC[C@@H](O)C[C@H]1CO1 143283639 344018501 /nfs/dbraw/zinc/01/85/01/344018501.db2.gz ZCRWZHCZPMNQEJ-BDAKNGLRSA-N 0 0 158.241 1.717 10 30 ADEERN CCCCC[C@@H](O)C[C@@H]1CO1 143283239 344018541 /nfs/dbraw/zinc/01/85/41/344018541.db2.gz ZCRWZHCZPMNQEJ-RKDXNWHRSA-N 0 0 158.241 1.717 10 30 ADEERN N/N=C/c1cccc2[nH]ccc12 143370737 344018704 /nfs/dbraw/zinc/01/87/04/344018704.db2.gz MADIOXZXOVVNPR-WUXMJOGZSA-N 0 0 159.192 1.461 10 30 ADEERN Cc1c(N)ccc(C#N)c1N 143373289 344018706 /nfs/dbraw/zinc/01/87/06/344018706.db2.gz UNRARIOJEJUUHI-UHFFFAOYSA-N 0 0 147.181 1.031 10 30 ADEERN C=C(C)C(=O)[C@@H]1CCCCO1 143375376 344018715 /nfs/dbraw/zinc/01/87/15/344018715.db2.gz HOIZUAJEFKCBKZ-QMMMGPOBSA-N 0 0 154.209 1.701 10 30 ADEERN C#CCCCC(=O)C=C 143412302 344018772 /nfs/dbraw/zinc/01/87/72/344018772.db2.gz XBMXBKKGQDPODH-UHFFFAOYSA-N 0 0 122.167 1.545 10 30 ADEERN C=C(C)C(=O)[C@H]1CCCCO1 143375589 344018792 /nfs/dbraw/zinc/01/87/92/344018792.db2.gz HOIZUAJEFKCBKZ-MRVPVSSYSA-N 0 0 154.209 1.701 10 30 ADEERN Cn1c(/C=N/N)cc2ccccc21 143425076 344018799 /nfs/dbraw/zinc/01/87/99/344018799.db2.gz QUEMXXSNJVRPNI-KPKJPENVSA-N 0 0 173.219 1.471 10 30 ADEERN COc1cc(N)cc(OC)c1CC=O 143425621 344018900 /nfs/dbraw/zinc/01/89/00/344018900.db2.gz HUWHZBYKFSILKQ-UHFFFAOYSA-N 0 0 195.218 1.027 10 30 ADEERN CC1=CC=CC(=O)[C@]1(C)F 143433001 344019230 /nfs/dbraw/zinc/01/92/30/344019230.db2.gz NIRRPOQVAZGTIJ-MRVPVSSYSA-N 0 0 140.157 1.800 10 30 ADEERN C=CC(=O)CC1CCOCC1 143491075 344019473 /nfs/dbraw/zinc/01/94/73/344019473.db2.gz UESKFIUNLBWRGS-UHFFFAOYSA-N 0 0 154.209 1.558 10 30 ADEERN CCOC(=O)CC/C=C/C(C)=O 143517779 344019734 /nfs/dbraw/zinc/01/97/34/344019734.db2.gz HELHVOULIYASPY-GQCTYLIASA-N 0 0 170.208 1.475 10 30 ADEERN C=CCN(C(=O)C=O)c1ccccc1 143514783 344020004 /nfs/dbraw/zinc/02/00/04/344020004.db2.gz RPMFAHJRLBQJEG-UHFFFAOYSA-N 0 0 189.214 1.405 10 30 ADEERN OCC#Cc1ccc2cc(O)ccc2c1 143580022 344020189 /nfs/dbraw/zinc/02/01/89/344020189.db2.gz PAJMTNHDSSRKHM-UHFFFAOYSA-N 0 0 198.221 1.889 10 30 ADEERN Cc1cc(F)c(C#N)cn1 143609179 344020544 /nfs/dbraw/zinc/02/05/44/344020544.db2.gz NYJZAUYUMCFZPG-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN N#Cc1nc(F)ccc1[N+](=O)[O-] 143728676 344021417 /nfs/dbraw/zinc/02/14/17/344021417.db2.gz DOESITSDBOTCGK-UHFFFAOYSA-N 0 0 167.099 1.001 10 30 ADEERN COC(=O)C/N=C/c1cccs1 143681289 344021571 /nfs/dbraw/zinc/02/15/71/344021571.db2.gz WKJDQYIBIJFLTK-WEVVVXLNSA-N 0 0 183.232 1.340 10 30 ADEERN C#Cc1cnc(N)c(Br)c1 143805906 344021918 /nfs/dbraw/zinc/02/19/18/344021918.db2.gz SWZDLLGQDVURIF-UHFFFAOYSA-N 0 0 197.035 1.408 10 30 ADEERN C=C(C)n1c(=O)[nH]c2ncccc21 143764096 344021923 /nfs/dbraw/zinc/02/19/23/344021923.db2.gz ZEEUXANYZSRSFW-UHFFFAOYSA-N 0 0 175.191 1.215 10 30 ADEERN N#Cc1cc(N)c(F)cc1Cl 143745362 344021925 /nfs/dbraw/zinc/02/19/25/344021925.db2.gz AQGLHOVZNMAWIW-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN COc1cc(CC#N)cc(F)c1OC 143770917 344022107 /nfs/dbraw/zinc/02/21/07/344022107.db2.gz ZHMNLWXBAZZKME-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN C[C@H](O)C#CC1CCCCC1 143815787 344022318 /nfs/dbraw/zinc/02/23/18/344022318.db2.gz DCWKQYSWAPSWMC-VIFPVBQESA-N 0 0 152.237 1.951 10 30 ADEERN C[C@@H](O)C#CC1CCCCC1 143815586 344022382 /nfs/dbraw/zinc/02/23/82/344022382.db2.gz DCWKQYSWAPSWMC-SECBINFHSA-N 0 0 152.237 1.951 10 30 ADEERN c1ccc(COCOC[C@@H]2CO2)cc1 143859665 344022457 /nfs/dbraw/zinc/02/24/57/344022457.db2.gz QVQGAZFPIYIYMB-LLVKDONJSA-N 0 0 194.230 1.576 10 30 ADEERN C[C@H](O)C#CCOCc1ccccc1 143820183 344022536 /nfs/dbraw/zinc/02/25/36/344022536.db2.gz ZKBARTHBKUNUEH-NSHDSACASA-N 0 0 190.242 1.587 10 30 ADEERN c1ccc(COCOC[C@H]2CO2)cc1 143859858 344022552 /nfs/dbraw/zinc/02/25/52/344022552.db2.gz QVQGAZFPIYIYMB-NSHDSACASA-N 0 0 194.230 1.576 10 30 ADEERN Cc1cccc(CO)c1OCC#N 143864489 344022557 /nfs/dbraw/zinc/02/25/57/344022557.db2.gz SIZIZUJLNDIVKO-UHFFFAOYSA-N 0 0 177.203 1.390 10 30 ADEERN N#CC1(N)CC2(Cc3ccccc3C2)C1 143892152 344022860 /nfs/dbraw/zinc/02/28/60/344022860.db2.gz RAYIISBUPLCMAM-UHFFFAOYSA-N 0 0 198.269 1.786 10 30 ADEERN Cc1ccccc1COCC=O 143903217 344023127 /nfs/dbraw/zinc/02/31/27/344023127.db2.gz WVQVWBJBPBPSES-UHFFFAOYSA-N 0 0 164.204 1.711 10 30 ADEERN N#C[C@H](C=O)C1CCCC1 143981059 344023271 /nfs/dbraw/zinc/02/32/71/344023271.db2.gz OWBMEBWSCDPQFK-MRVPVSSYSA-N 0 0 137.182 1.515 10 30 ADEERN COCC#Cc1ccc(N)c(F)c1 143929439 344023300 /nfs/dbraw/zinc/02/33/00/344023300.db2.gz PWZCJSKJYFCFJX-UHFFFAOYSA-N 0 0 179.194 1.406 10 30 ADEERN N#C[C@@H](C=O)C1CCCC1 143981252 344023336 /nfs/dbraw/zinc/02/33/36/344023336.db2.gz OWBMEBWSCDPQFK-QMMMGPOBSA-N 0 0 137.182 1.515 10 30 ADEERN COC(=O)c1cc(C)c(C)c(C#N)c1 143955214 344023592 /nfs/dbraw/zinc/02/35/92/344023592.db2.gz KWCOVYPHLAOBPN-UHFFFAOYSA-N 0 0 189.214 1.962 10 30 ADEERN N#Cc1ccc(C(N)=O)c(Cl)c1 144080865 344024010 /nfs/dbraw/zinc/02/40/10/344024010.db2.gz SJXXCBFOCXPKSN-UHFFFAOYSA-N 0 0 180.594 1.311 10 30 ADEERN C=CC(=O)/C=C/CC 144041865 344024166 /nfs/dbraw/zinc/02/41/66/344024166.db2.gz AUCOQXJDRCYQCE-AATRIKPKSA-N 0 0 110.156 1.708 10 30 ADEERN N#Cc1ccc(C(N)=O)cc1F 144153334 344024664 /nfs/dbraw/zinc/02/46/64/344024664.db2.gz BMQQMYJYPCJWSY-UHFFFAOYSA-N 0 0 164.139 1.581 10 30 ADEERN C=C[C@@H](O)c1cc(C)ccc1N 144176613 344024988 /nfs/dbraw/zinc/02/49/88/344024988.db2.gz PQWNIPOPMJCSCD-SNVBAGLBSA-N 0 0 163.220 1.797 10 30 ADEERN C=C[C@H](O)c1cc(C)ccc1N 144176411 344025041 /nfs/dbraw/zinc/02/50/41/344025041.db2.gz PQWNIPOPMJCSCD-JTQLQIEISA-N 0 0 163.220 1.797 10 30 ADEERN C[C@@H](CC#N)CCC#N 144165849 344025200 /nfs/dbraw/zinc/02/52/00/344025200.db2.gz WVTXGJBTGFOYSF-SSDOTTSWSA-N 0 0 122.171 1.840 10 30 ADEERN C[C@H](CC#N)CCC#N 144165643 344025283 /nfs/dbraw/zinc/02/52/83/344025283.db2.gz WVTXGJBTGFOYSF-ZETCQYMHSA-N 0 0 122.171 1.840 10 30 ADEERN Nc1nnccc1C1=CCCCC1=O 144249762 344025572 /nfs/dbraw/zinc/02/55/72/344025572.db2.gz WXWMQLMHJQUPIW-UHFFFAOYSA-N 0 0 189.218 1.195 10 30 ADEERN N#Cc1cc(CON)ccc1F 144279273 344025742 /nfs/dbraw/zinc/02/57/42/344025742.db2.gz RUCJIJULPVARKC-UHFFFAOYSA-N 0 0 166.155 1.088 10 30 ADEERN Cc1sccc1/C(N)=N\O 144315332 344026029 /nfs/dbraw/zinc/02/60/29/344026029.db2.gz GFICEYFFVKTCEK-UHFFFAOYSA-N 0 0 156.210 1.151 10 30 ADEERN Cn1cncc1C1=CCCCC1=O 144313628 344026075 /nfs/dbraw/zinc/02/60/75/344026075.db2.gz QUFFRLCSXLWNQT-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN CC[C@@]1(C#N)CCCN1 144311767 344026188 /nfs/dbraw/zinc/02/61/88/344026188.db2.gz RBIIISKPOXNLGA-ZETCQYMHSA-N 0 0 124.187 1.042 10 30 ADEERN CC[C@]1(C#N)CCCN1 144311573 344026247 /nfs/dbraw/zinc/02/62/47/344026247.db2.gz RBIIISKPOXNLGA-SSDOTTSWSA-N 0 0 124.187 1.042 10 30 ADEERN O=CCc1cc(O)cc(F)c1 144408612 344026717 /nfs/dbraw/zinc/02/67/17/344026717.db2.gz BWAPMNXRXHNBBZ-UHFFFAOYSA-N 0 0 154.140 1.273 10 30 ADEERN O=Cc1ccccc1C#CCCCO 144449397 344027009 /nfs/dbraw/zinc/02/70/09/344027009.db2.gz KOUDXCJMCIYZNC-UHFFFAOYSA-N 0 0 188.226 1.623 10 30 ADEERN O=CCc1cncc(Cl)c1 144481135 344027172 /nfs/dbraw/zinc/02/71/72/344027172.db2.gz WDUCENIFMIDNGS-UHFFFAOYSA-N 0 0 155.584 1.476 10 30 ADEERN [N-]=[N+]=Nc1nnc2ccccc2n1 144494287 344027386 /nfs/dbraw/zinc/02/73/86/344027386.db2.gz WXMIAPASCAUZHK-UHFFFAOYSA-N 0 0 172.151 1.967 10 30 ADEERN COc1cc(F)c(CCO)cc1C#N 144553640 344027430 /nfs/dbraw/zinc/02/74/30/344027430.db2.gz JGRHBNXLTLDACT-UHFFFAOYSA-N 0 0 195.193 1.241 10 30 ADEERN Cc1ccc(CCS)nc1 144515946 344027598 /nfs/dbraw/zinc/02/75/98/344027598.db2.gz KXNREUAOGZMKSK-UHFFFAOYSA-N 0 0 153.250 1.862 10 30 ADEERN COc1c(C#N)ccc(CC=O)c1F 144536910 344027755 /nfs/dbraw/zinc/02/77/55/344027755.db2.gz QGUSDJLRQXNUKB-UHFFFAOYSA-N 0 0 193.177 1.447 10 30 ADEERN C=C[C@@]1(O)C=CCCC1 144609842 344027889 /nfs/dbraw/zinc/02/78/89/344027889.db2.gz HRTIXFGEMBQKMV-MRVPVSSYSA-N 0 0 124.183 1.644 10 30 ADEERN CCC/C=C/COS(C)(=O)=O 144584309 344027898 /nfs/dbraw/zinc/02/78/98/344027898.db2.gz IWWTZDVWURLOIW-AATRIKPKSA-N 0 0 178.253 1.319 10 30 ADEERN CCON=C1CCCC1 144563932 344028053 /nfs/dbraw/zinc/02/80/53/344028053.db2.gz UDNQCHIGDHFSHA-UHFFFAOYSA-N 0 0 127.187 1.953 10 30 ADEERN C=CCOC(=O)c1ccc(C=O)s1 144578666 344028071 /nfs/dbraw/zinc/02/80/71/344028071.db2.gz ROIQEKRYAUONFB-UHFFFAOYSA-N 0 0 196.227 1.903 10 30 ADEERN C=C[C@]1(O)C=CCCC1 144610053 344028129 /nfs/dbraw/zinc/02/81/29/344028129.db2.gz HRTIXFGEMBQKMV-QMMMGPOBSA-N 0 0 124.183 1.644 10 30 ADEERN COc1cccc2c1C/C(=N/O)C2=O 144595375 344028144 /nfs/dbraw/zinc/02/81/44/344028144.db2.gz BQQUFJSORJNFGF-FLIBITNWSA-N 0 0 191.186 1.264 10 30 ADEERN C#CC(=O)N(C)c1cccc(F)c1 144674438 344028323 /nfs/dbraw/zinc/02/83/23/344028323.db2.gz HPLULBLFFZPZKN-UHFFFAOYSA-N 0 0 177.178 1.422 10 30 ADEERN CC(C)C[C@H](C)/C(N)=N/O 144634374 344028312 /nfs/dbraw/zinc/02/83/12/344028312.db2.gz LUBKKIIAKIWDOL-LURJTMIESA-N 0 0 144.218 1.415 10 30 ADEERN C#C[C@H](O)CCc1cccc(C)c1 144629487 344028327 /nfs/dbraw/zinc/02/83/27/344028327.db2.gz OIDDACOWGQHJHJ-LBPRGKRZSA-N 0 0 174.243 1.922 10 30 ADEERN CC(C)[C@@H](C)/C(N)=N/O 144635241 344028361 /nfs/dbraw/zinc/02/83/61/344028361.db2.gz FFXLBHUGHSOIKS-RXMQYKEDSA-N 0 0 130.191 1.025 10 30 ADEERN CC[C@H](C)[C@@H](C)/C(N)=N/O 144633575 344028411 /nfs/dbraw/zinc/02/84/11/344028411.db2.gz FEKXYGNYTAGFPU-NTSWFWBYSA-N 0 0 144.218 1.415 10 30 ADEERN CCC[C@H](C)/C(N)=N/O 144636294 344028423 /nfs/dbraw/zinc/02/84/23/344028423.db2.gz WUJXEXBAMIBOFS-YFKPBYRVSA-N 0 0 130.191 1.169 10 30 ADEERN CC[C@@H](C)[C@@H](C)/C(N)=N/O 144633366 344028437 /nfs/dbraw/zinc/02/84/37/344028437.db2.gz FEKXYGNYTAGFPU-PHDIDXHHSA-N 0 0 144.218 1.415 10 30 ADEERN C[C@H](O)CC#CCO[C@H]1CCCCO1 144688143 344028446 /nfs/dbraw/zinc/02/84/46/344028446.db2.gz CEXHBJMNKFPUMT-WDEREUQCSA-N 0 0 198.262 1.304 10 30 ADEERN CC(C)C[C@@H](C)/C(N)=N/O 144634180 344028496 /nfs/dbraw/zinc/02/84/96/344028496.db2.gz LUBKKIIAKIWDOL-ZCFIWIBFSA-N 0 0 144.218 1.415 10 30 ADEERN CC(C)(F)[C@@H](C#N)N1CCCC1 144636867 344028500 /nfs/dbraw/zinc/02/85/00/344028500.db2.gz PDPYWDQYDUJSRR-MRVPVSSYSA-N 0 0 170.231 1.722 10 30 ADEERN CC(C)[C@H](C)/C(N)=N/O 144635449 344028503 /nfs/dbraw/zinc/02/85/03/344028503.db2.gz FFXLBHUGHSOIKS-YFKPBYRVSA-N 0 0 130.191 1.025 10 30 ADEERN CC(C)(F)[C@H](C#N)N1CCCC1 144637066 344028513 /nfs/dbraw/zinc/02/85/13/344028513.db2.gz PDPYWDQYDUJSRR-QMMMGPOBSA-N 0 0 170.231 1.722 10 30 ADEERN CC[C@@H](C)[C@H](C)/C(N)=N/O 144633774 344028521 /nfs/dbraw/zinc/02/85/21/344028521.db2.gz FEKXYGNYTAGFPU-RITPCOANSA-N 0 0 144.218 1.415 10 30 ADEERN C[C@H](O)CC#CCO[C@@H]1CCCCO1 144687943 344028562 /nfs/dbraw/zinc/02/85/62/344028562.db2.gz CEXHBJMNKFPUMT-QWRGUYRKSA-N 0 0 198.262 1.304 10 30 ADEERN C#C[C@@H](O)CCc1cccc(C)c1 144629710 344028602 /nfs/dbraw/zinc/02/86/02/344028602.db2.gz OIDDACOWGQHJHJ-GFCCVEGCSA-N 0 0 174.243 1.922 10 30 ADEERN CC[C@H](C)[C@H](C)/C(N)=N/O 144633984 344028606 /nfs/dbraw/zinc/02/86/06/344028606.db2.gz FEKXYGNYTAGFPU-WDSKDSINSA-N 0 0 144.218 1.415 10 30 ADEERN CCC[C@@H](C)/C(N)=N/O 144636074 344028616 /nfs/dbraw/zinc/02/86/16/344028616.db2.gz WUJXEXBAMIBOFS-RXMQYKEDSA-N 0 0 130.191 1.169 10 30 ADEERN O=Cc1ccccc1C#CCCO 144698014 344028937 /nfs/dbraw/zinc/02/89/37/344028937.db2.gz BYQUOYPLGWGHER-UHFFFAOYSA-N 0 0 174.199 1.233 10 30 ADEERN C#CC1=CCCCC1=O 144732404 344029107 /nfs/dbraw/zinc/02/91/07/344029107.db2.gz IFVCFCMTISVYHZ-UHFFFAOYSA-N 0 0 120.151 1.299 10 30 ADEERN Cc1cc(C#N)ccc1CC=O 144772276 344029454 /nfs/dbraw/zinc/02/94/54/344029454.db2.gz VYMKAWXMQGILPD-UHFFFAOYSA-N 0 0 159.188 1.608 10 30 ADEERN C#CCO[C@@H]1Cc2ccccc2[C@@H]1[NH3+] 144791539 344029518 /nfs/dbraw/zinc/02/95/18/344029518.db2.gz WCRPFLRPRKBJII-NEPJUHHUSA-N 0 0 187.242 1.261 10 30 ADEERN C=CCOc1cc[nH+]c(N)c1 144864608 344029907 /nfs/dbraw/zinc/02/99/07/344029907.db2.gz FWMTZXXNCUBVFH-UHFFFAOYSA-N 0 0 150.181 1.229 10 30 ADEERN C=C[C@H](C)C[C@@H](C)[C@@H]1O[C@H]1CO 144918803 344030092 /nfs/dbraw/zinc/03/00/92/344030092.db2.gz LTKZATGDDRPIJF-JXUBOQSCSA-N 0 0 170.252 1.594 10 30 ADEERN CCOC(=O)C#CC(C)(C)F 144933582 344030164 /nfs/dbraw/zinc/03/01/64/344030164.db2.gz FGLUTHADKDURQD-UHFFFAOYSA-N 0 0 158.172 1.301 10 30 ADEERN N#CC(F)(F)OC(F)(F)C#N 144939981 344030230 /nfs/dbraw/zinc/03/02/30/344030230.db2.gz STTUTNBNXRAWJS-UHFFFAOYSA-N 0 0 168.049 1.236 10 30 ADEERN CC(=O)c1cccc(F)c1C#N 145070254 344030585 /nfs/dbraw/zinc/03/05/85/344030585.db2.gz SUOXJHYCNMCVDE-UHFFFAOYSA-N 0 0 163.151 1.900 10 30 ADEERN COc1ccc(C#N)cc1OCCF 145136819 344031203 /nfs/dbraw/zinc/03/12/03/344031203.db2.gz YYVLBDMLFPUITF-UHFFFAOYSA-N 0 0 195.193 1.915 10 30 ADEERN N#Cc1cc(F)c(CC=O)c(F)c1F 145091555 344031361 /nfs/dbraw/zinc/03/13/61/344031361.db2.gz ZMOCVTPLPAWDSA-UHFFFAOYSA-N 0 0 199.131 1.717 10 30 ADEERN C=CC[C@H](CC=O)OCC 145135618 344031406 /nfs/dbraw/zinc/03/14/06/344031406.db2.gz WUHDSURYBFJNQB-MRVPVSSYSA-N 0 0 142.198 1.557 10 30 ADEERN C=CC[C@@H](CC=O)OCC 145135451 344031477 /nfs/dbraw/zinc/03/14/77/344031477.db2.gz WUHDSURYBFJNQB-QMMMGPOBSA-N 0 0 142.198 1.557 10 30 ADEERN CCc1cc(C#N)c(C)nc1N 145081027 344031556 /nfs/dbraw/zinc/03/15/56/344031556.db2.gz DBCITYDSWIBMBI-UHFFFAOYSA-N 0 0 161.208 1.406 10 30 ADEERN C=CCOC[C@@H]1CCCO1 145281854 344032140 /nfs/dbraw/zinc/03/21/40/344032140.db2.gz BITHTZXVTYEYNV-QMMMGPOBSA-N 0 0 142.198 1.368 10 30 ADEERN C=CCOC[C@H]1CCCO1 145282059 344032147 /nfs/dbraw/zinc/03/21/47/344032147.db2.gz BITHTZXVTYEYNV-MRVPVSSYSA-N 0 0 142.198 1.368 10 30 ADEERN O/N=C/Cc1ccccn1 145266118 344032333 /nfs/dbraw/zinc/03/23/33/344032333.db2.gz DWDSDILDIFKILH-RMKNXTFCSA-N 0 0 136.154 1.084 10 30 ADEERN C[C@@]1(F)CCCN(CCC#N)C1 145306062 344032378 /nfs/dbraw/zinc/03/23/78/344032378.db2.gz CVKQGFKRMVBOGU-SECBINFHSA-N 0 0 170.231 1.724 10 30 ADEERN C[C@]1(F)CCCN(CCC#N)C1 145305868 344032394 /nfs/dbraw/zinc/03/23/94/344032394.db2.gz CVKQGFKRMVBOGU-VIFPVBQESA-N 0 0 170.231 1.724 10 30 ADEERN C=CCOC(=O)c1ccc(N)s1 145384443 344032674 /nfs/dbraw/zinc/03/26/74/344032674.db2.gz GQBKFZLGDIVJCG-UHFFFAOYSA-N 0 0 183.232 1.673 10 30 ADEERN CC/C(C)=C\C(C)=O 145398359 344032722 /nfs/dbraw/zinc/03/27/22/344032722.db2.gz BGTFWRDJZNCBCV-WAYWQWQTSA-N 0 0 112.172 1.932 10 30 ADEERN C#CCNc1ccnc(Cl)n1 145371729 344032938 /nfs/dbraw/zinc/03/29/38/344032938.db2.gz ZZJGPMAXOXVLGM-UHFFFAOYSA-N 0 0 167.599 1.175 10 30 ADEERN O[C@@]1(C[C@@H]2CO2)C=CCCC1 145522231 344033885 /nfs/dbraw/zinc/03/38/85/344033885.db2.gz FGCIOVYTQFAWMD-BDAKNGLRSA-N 0 0 154.209 1.247 10 30 ADEERN O[C@]1(C[C@H]2CO2)C=CCCC1 145522431 344033932 /nfs/dbraw/zinc/03/39/32/344033932.db2.gz FGCIOVYTQFAWMD-DTWKUNHWSA-N 0 0 154.209 1.247 10 30 ADEERN O[C@@]1(C[C@H]2CO2)C=CCCC1 145522633 344033955 /nfs/dbraw/zinc/03/39/55/344033955.db2.gz FGCIOVYTQFAWMD-IUCAKERBSA-N 0 0 154.209 1.247 10 30 ADEERN COc1cc(Cl)cc(C#N)c1N 145520598 344034034 /nfs/dbraw/zinc/03/40/34/344034034.db2.gz YRVJFPHUCOEKBZ-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN O[C@]1(C[C@@H]2CO2)C=CCCC1 145522034 344034095 /nfs/dbraw/zinc/03/40/95/344034095.db2.gz FGCIOVYTQFAWMD-RKDXNWHRSA-N 0 0 154.209 1.247 10 30 ADEERN Cc1cccc(C)c1C#CCO 145599247 344034466 /nfs/dbraw/zinc/03/44/66/344034466.db2.gz JKIADTOLOHDNDY-UHFFFAOYSA-N 0 0 160.216 1.647 10 30 ADEERN Cc1c(CC=O)ccc(F)c1C#N 145626144 344034543 /nfs/dbraw/zinc/03/45/43/344034543.db2.gz ZOOYWUGVZMOJKY-UHFFFAOYSA-N 0 0 177.178 1.747 10 30 ADEERN CC(C)C(=NN)C(C)C 145626333 344034637 /nfs/dbraw/zinc/03/46/37/344034637.db2.gz KPLLJVCJQQBIRP-UHFFFAOYSA-N 0 0 128.219 1.613 10 30 ADEERN C/C(=C\C(=O)c1ccccc1)CO 145705797 344035012 /nfs/dbraw/zinc/03/50/12/344035012.db2.gz OTXJMJHCMVODDB-VQHVLOKHSA-N 0 0 176.215 1.808 10 30 ADEERN COc1cc(F)c(C#N)cc1CC=O 145659917 344035080 /nfs/dbraw/zinc/03/50/80/344035080.db2.gz NLIXILYDDITUDB-UHFFFAOYSA-N 0 0 193.177 1.447 10 30 ADEERN CNc1nc(Cl)ccc1C#N 145742811 344035542 /nfs/dbraw/zinc/03/55/42/344035542.db2.gz JDMQFAIZIMRFKL-UHFFFAOYSA-N 0 0 167.599 1.648 10 30 ADEERN Nc1cccc(C#CCCO)c1 145757990 344035560 /nfs/dbraw/zinc/03/55/60/344035560.db2.gz VDELNSIDFKSGNA-UHFFFAOYSA-N 0 0 161.204 1.003 10 30 ADEERN N#Cc1cc(F)cc(-n2ccnc2)c1 145734692 344035620 /nfs/dbraw/zinc/03/56/20/344035620.db2.gz HCLKHLIMPQIVER-UHFFFAOYSA-N 0 0 187.177 1.883 10 30 ADEERN CC#CCCC(=O)N(CC)CC 145721904 344035707 /nfs/dbraw/zinc/03/57/07/344035707.db2.gz VRBSZCXZFBQRMA-UHFFFAOYSA-N 0 0 167.252 1.658 10 30 ADEERN C#CC(=O)Nc1cccc(Cl)c1 145835422 344035989 /nfs/dbraw/zinc/03/59/89/344035989.db2.gz MGPQOEYMODNZDY-UHFFFAOYSA-N 0 0 179.606 1.912 10 30 ADEERN Cc1nccc(C#N)c1F 145835597 344036094 /nfs/dbraw/zinc/03/60/94/344036094.db2.gz IWXJQALUESQLFD-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN OCCCC#Cc1ccncc1 145803153 344036165 /nfs/dbraw/zinc/03/61/65/344036165.db2.gz MLQFLMONQBRNFD-UHFFFAOYSA-N 0 0 161.204 1.206 10 30 ADEERN C=CCC1(C(=O)OC)CCOCC1 145853191 344036396 /nfs/dbraw/zinc/03/63/96/344036396.db2.gz PLNSWNIBRJSHSM-UHFFFAOYSA-N 0 0 184.235 1.532 10 30 ADEERN C#Cc1ccnc(OC)c1Cl 145910388 344036406 /nfs/dbraw/zinc/03/64/06/344036406.db2.gz GXLKWCXWFLECDJ-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN CON=C1CCC1 145870963 344036469 /nfs/dbraw/zinc/03/64/69/344036469.db2.gz MLKOPEGVJOPEOR-UHFFFAOYSA-N 0 0 99.133 1.173 10 30 ADEERN N#Cc1ccnc2ccc(C=O)cc12 145864084 344036471 /nfs/dbraw/zinc/03/64/71/344036471.db2.gz NDIRRXXGGOWGSQ-UHFFFAOYSA-N 0 0 182.182 1.919 10 30 ADEERN CCOC(=O)C1CCC(=NN)CC1 145861689 344036610 /nfs/dbraw/zinc/03/66/10/344036610.db2.gz IONKSFMFTODKMO-UHFFFAOYSA-N 0 0 184.239 1.054 10 30 ADEERN CCOC(=O)Cc1csc(C#N)n1 145842387 344036658 /nfs/dbraw/zinc/03/66/58/344036658.db2.gz IZYGLEMMQIYEPN-UHFFFAOYSA-N 0 0 196.231 1.120 10 30 ADEERN COc1cc(OC)c(CO)cc1C#N 145925764 344037394 /nfs/dbraw/zinc/03/73/94/344037394.db2.gz CRSWRCJRMYUXAY-UHFFFAOYSA-N 0 0 193.202 1.068 10 30 ADEERN Cc1ccc(-c2cccnn2)c(C#N)n1 145991482 344037647 /nfs/dbraw/zinc/03/76/47/344037647.db2.gz MAMXVBOHLWTQLJ-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN COc1cc([N+](=O)[O-])c(C#N)cc1C 145972444 344037764 /nfs/dbraw/zinc/03/77/64/344037764.db2.gz PNBWXBGPXNRSHN-UHFFFAOYSA-N 0 0 192.174 1.784 10 30 ADEERN COP(=O)(OC)C(=O)C=C(C)C 146028207 344037886 /nfs/dbraw/zinc/03/78/86/344037886.db2.gz VMIMDOUCKQUOFZ-UHFFFAOYSA-N 0 0 192.151 1.965 10 30 ADEERN N#C[C@@H](N)Cc1ccccc1F 146076193 344038162 /nfs/dbraw/zinc/03/81/62/344038162.db2.gz ZRFUQIFHGWRGFX-QMMMGPOBSA-N 0 0 164.183 1.219 10 30 ADEERN CC(C)C#CC[C@H](C)O 146092401 344038169 /nfs/dbraw/zinc/03/81/69/344038169.db2.gz SMJOPRVSPFDUIF-QMMMGPOBSA-N 0 0 126.199 1.417 10 30 ADEERN CCc1ccc([C@@H](N)C#N)nc1 146102588 344038202 /nfs/dbraw/zinc/03/82/02/344038202.db2.gz YSDIYIBPRLSSQN-QMMMGPOBSA-N 0 0 161.208 1.167 10 30 ADEERN CC(C)C#CC[C@@H](C)O 146092214 344038244 /nfs/dbraw/zinc/03/82/44/344038244.db2.gz SMJOPRVSPFDUIF-MRVPVSSYSA-N 0 0 126.199 1.417 10 30 ADEERN CC(C)C(=NNC(N)=S)C(C)C 146082365 344038326 /nfs/dbraw/zinc/03/83/26/344038326.db2.gz ICGUEBXALCBASZ-UHFFFAOYSA-N 0 0 187.312 1.488 10 30 ADEERN CCc1ccc([C@H](N)C#N)nc1 146102793 344038331 /nfs/dbraw/zinc/03/83/31/344038331.db2.gz YSDIYIBPRLSSQN-MRVPVSSYSA-N 0 0 161.208 1.167 10 30 ADEERN CCc1nsc(N)c1C#N 146104737 344038405 /nfs/dbraw/zinc/03/84/05/344038405.db2.gz SXQNTJDGTZYYPB-UHFFFAOYSA-N 0 0 153.210 1.159 10 30 ADEERN N#C/C(=N\[O-])c1cccc(F)c1 146202672 344039591 /nfs/dbraw/zinc/03/95/91/344039591.db2.gz YQDOPWNSBKMZIC-DHZHZOJOSA-N 0 0 164.139 1.528 10 30 ADEERN COc1cccc(/C(C#N)=N/[O-])c1 146185281 344039603 /nfs/dbraw/zinc/03/96/03/344039603.db2.gz VFBRVRKCLLVGLB-PKNBQFBNSA-N 0 0 176.175 1.397 10 30 ADEERN [N-]=[N+]=Nc1ccncc1C(N)=O 146195550 344039661 /nfs/dbraw/zinc/03/96/61/344039661.db2.gz STJKFQWWFPHBRL-UHFFFAOYSA-N 0 0 163.140 1.122 10 30 ADEERN CO/N=C/c1ccccc1C 146345106 344040041 /nfs/dbraw/zinc/04/00/41/344040041.db2.gz QNQLSNUROIGIRL-JXMROGBWSA-N 0 0 149.193 1.975 10 30 ADEERN C#Cc1ccc(C)nc1C(=O)OC 146216061 344040321 /nfs/dbraw/zinc/04/03/21/344040321.db2.gz BSTFTKPPBZVRKT-UHFFFAOYSA-N 0 0 175.187 1.158 10 30 ADEERN CC(C)C[C@H](C#N)NN1CCCCC1 146361651 344040854 /nfs/dbraw/zinc/04/08/54/344040854.db2.gz HCGRABSZBWTZST-LLVKDONJSA-N 0 0 195.310 1.915 10 30 ADEERN C=C[C@H]1O[C@@H]1CCCCCO 146361350 344040883 /nfs/dbraw/zinc/04/08/83/344040883.db2.gz DPZUPFLJAQBZGK-RKDXNWHRSA-N 0 0 156.225 1.493 10 30 ADEERN CC(C)C[C@@H](C#N)NN1CCCCC1 146361470 344040931 /nfs/dbraw/zinc/04/09/31/344040931.db2.gz HCGRABSZBWTZST-NSHDSACASA-N 0 0 195.310 1.915 10 30 ADEERN CC1(C)OC(C)(C)C(C=O)=C1O 146369489 344040985 /nfs/dbraw/zinc/04/09/85/344040985.db2.gz KHGRYTRPXYCLTM-WAYWQWQTSA-N 0 0 170.208 1.585 10 30 ADEERN C#CCCCOC(=O)n1ccnc1 146610173 344041287 /nfs/dbraw/zinc/04/12/87/344041287.db2.gz AANJDZPIPLMTTN-UHFFFAOYSA-N 0 0 178.191 1.281 10 30 ADEERN CC(C)(C)C#Cc1ncccn1 146513886 344041298 /nfs/dbraw/zinc/04/12/98/344041298.db2.gz MANBWYHOXUDGPM-UHFFFAOYSA-N 0 0 160.220 1.874 10 30 ADEERN C#CCCC[C@@H]1C[C@H]1OC(C)=O 146596466 344041331 /nfs/dbraw/zinc/04/13/31/344041331.db2.gz CNNOWBQQDDYVQK-NXEZZACHSA-N 0 0 166.220 1.742 10 30 ADEERN CC(C)(C=O)C(F)(F)F 146571221 344041423 /nfs/dbraw/zinc/04/14/23/344041423.db2.gz WJJZHSXJQPNZOY-UHFFFAOYSA-N 0 0 140.104 1.774 10 30 ADEERN N#Cc1cc(F)c(CC=O)cc1F 146517836 344041507 /nfs/dbraw/zinc/04/15/07/344041507.db2.gz SPSCLZQHZBLDLY-UHFFFAOYSA-N 0 0 181.141 1.578 10 30 ADEERN C=C(C)C(=O)Nc1ccc(N)cc1 146513442 344041687 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Cc1cc(C#N)cc(-n2cccn2)n1 157606077 344110822 /nfs/dbraw/zinc/11/08/22/344110822.db2.gz MABPCGAJISMRTH-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN Fc1cnccc1C[C@H]1CO1 157612568 344110844 /nfs/dbraw/zinc/11/08/44/344110844.db2.gz FOTCIWRLYSGVDR-ZETCQYMHSA-N 0 0 153.156 1.162 10 30 ADEERN CSc1cc(/C(N)=N/O)cc(C)n1 157654800 344111418 /nfs/dbraw/zinc/11/14/18/344111418.db2.gz NNPTVDPQPZAIRO-UHFFFAOYSA-N 0 0 197.263 1.206 10 30 ADEERN Cc1cc(C#N)cc(NC[C@H](C)O)n1 157660566 344111447 /nfs/dbraw/zinc/11/14/47/344111447.db2.gz RVGJYCGDWSFOMG-QMMMGPOBSA-N 0 0 191.234 1.054 10 30 ADEERN N#CCOc1c(F)cccc1C=O 157698137 344111692 /nfs/dbraw/zinc/11/16/92/344111692.db2.gz MOQWCVVFSYZKGQ-UHFFFAOYSA-N 0 0 179.150 1.541 10 30 ADEERN Cc1cc(C(N)=O)cc(N=[N+]=[N-])n1 157735098 344112197 /nfs/dbraw/zinc/11/21/97/344112197.db2.gz ZJJQIKUQUQUWCJ-UHFFFAOYSA-N 0 0 177.167 1.431 10 30 ADEERN CCN(CC#N)Cc1cncs1 157711498 344112450 /nfs/dbraw/zinc/11/24/50/344112450.db2.gz DDQVOAATCVTYKX-UHFFFAOYSA-N 0 0 181.264 1.489 10 30 ADEERN CN(CC#N)Cc1cncs1 157710791 344112529 /nfs/dbraw/zinc/11/25/29/344112529.db2.gz ZJHYOULRZDLWFL-UHFFFAOYSA-N 0 0 167.237 1.098 10 30 ADEERN CN(CCC#N)Cc1cncs1 157709276 344112542 /nfs/dbraw/zinc/11/25/42/344112542.db2.gz QUGIHCITKQNRDV-UHFFFAOYSA-N 0 0 181.264 1.489 10 30 ADEERN CC[C@@H](CSC)N(C)CC#N 157740919 344112639 /nfs/dbraw/zinc/11/26/39/344112639.db2.gz FPFDMHADQTYARE-QMMMGPOBSA-N 0 0 172.297 1.583 10 30 ADEERN C=CC(=O)c1ccncc1OC 157751531 344112942 /nfs/dbraw/zinc/11/29/42/344112942.db2.gz JSOKMGPTUVPJLK-UHFFFAOYSA-N 0 0 163.176 1.459 10 30 ADEERN C#CCC(=O)c1ccncc1OC 157745808 344113080 /nfs/dbraw/zinc/11/30/80/344113080.db2.gz NBWLIFJEFKCYGO-UHFFFAOYSA-N 0 0 175.187 1.296 10 30 ADEERN CC#CCOc1cccnc1 157798705 344114187 /nfs/dbraw/zinc/11/41/87/344114187.db2.gz QXSZSCWVYRNQOR-UHFFFAOYSA-N 0 0 147.177 1.484 10 30 ADEERN CC[C@H](C#N)Oc1cccnc1 157797819 344114239 /nfs/dbraw/zinc/11/42/39/344114239.db2.gz BZZIBSSSDUDHPH-MRVPVSSYSA-N 0 0 162.192 1.763 10 30 ADEERN CC#CCCNc1ccn(C)n1 157776069 344114323 /nfs/dbraw/zinc/11/43/23/344114323.db2.gz UXNKFTFDXAQAPH-UHFFFAOYSA-N 0 0 163.224 1.245 10 30 ADEERN CC[C@@H](C#N)Oc1cccnc1 157797674 344114430 /nfs/dbraw/zinc/11/44/30/344114430.db2.gz BZZIBSSSDUDHPH-QMMMGPOBSA-N 0 0 162.192 1.763 10 30 ADEERN O=CCn1ccc2sccc2c1=O 157790549 344114488 /nfs/dbraw/zinc/11/44/88/344114488.db2.gz JRYGZLKEFHMXBZ-UHFFFAOYSA-N 0 0 193.227 1.262 10 30 ADEERN C=C[C@@H](O)c1ccncc1OC 157810105 344114852 /nfs/dbraw/zinc/11/48/52/344114852.db2.gz HVZFCEJBMUYFLG-MRVPVSSYSA-N 0 0 165.192 1.310 10 30 ADEERN C=C[C@H](O)c1ccncc1OC 157810259 344114916 /nfs/dbraw/zinc/11/49/16/344114916.db2.gz HVZFCEJBMUYFLG-QMMMGPOBSA-N 0 0 165.192 1.310 10 30 ADEERN C[C@H](C#N)Oc1cccnc1 157799963 344114950 /nfs/dbraw/zinc/11/49/50/344114950.db2.gz NAMQDTSOUGLGHA-SSDOTTSWSA-N 0 0 148.165 1.372 10 30 ADEERN C[C@@H](C#N)Oc1cccnc1 157799809 344115117 /nfs/dbraw/zinc/11/51/17/344115117.db2.gz NAMQDTSOUGLGHA-ZETCQYMHSA-N 0 0 148.165 1.372 10 30 ADEERN C#CC[C@@H](O)c1ccncc1OC 157819404 344115265 /nfs/dbraw/zinc/11/52/65/344115265.db2.gz WBTZIQPLDQVTJE-SECBINFHSA-N 0 0 177.203 1.147 10 30 ADEERN C#CC[C@H](O)c1ccncc1OC 157819552 344115738 /nfs/dbraw/zinc/11/57/38/344115738.db2.gz WBTZIQPLDQVTJE-VIFPVBQESA-N 0 0 177.203 1.147 10 30 ADEERN CC#CCCS[C@H](C)CCO 157892180 344116054 /nfs/dbraw/zinc/11/60/54/344116054.db2.gz DECYEQMIYFIDBL-SECBINFHSA-N 0 0 172.293 1.904 10 30 ADEERN CC#CCCS[C@@H](C)CCO 157892037 344116275 /nfs/dbraw/zinc/11/62/75/344116275.db2.gz DECYEQMIYFIDBL-VIFPVBQESA-N 0 0 172.293 1.904 10 30 ADEERN CC(C)[C@@H]1CCN(C(=O)[C@@H](C)C#N)C1 157946431 344116776 /nfs/dbraw/zinc/11/67/76/344116776.db2.gz VGKGRXXCMUYTIN-VHSXEESVSA-N 0 0 194.278 1.651 10 30 ADEERN CC(C)[C@H]1CCN(C(=O)[C@@H](C)C#N)C1 157946584 344116905 /nfs/dbraw/zinc/11/69/05/344116905.db2.gz VGKGRXXCMUYTIN-UWVGGRQHSA-N 0 0 194.278 1.651 10 30 ADEERN CC(C)[C@@H]1CCN(C(=O)[C@H](C)C#N)C1 157946718 344116929 /nfs/dbraw/zinc/11/69/29/344116929.db2.gz VGKGRXXCMUYTIN-NXEZZACHSA-N 0 0 194.278 1.651 10 30 ADEERN C#C[C@H](NN)c1ccc(C)cc1F 158080946 344117828 /nfs/dbraw/zinc/11/78/28/344117828.db2.gz OIQCGNJBOHSOCF-JTQLQIEISA-N 0 0 178.210 1.272 10 30 ADEERN C#C[C@H](NN)c1cc(C)c(C)s1 158071671 344117834 /nfs/dbraw/zinc/11/78/34/344117834.db2.gz RCKNVBSAOHFQQU-QMMMGPOBSA-N 0 0 180.276 1.503 10 30 ADEERN C#C[C@@H](NN)c1cc(C)ccc1C 158085500 344117867 /nfs/dbraw/zinc/11/78/67/344117867.db2.gz YWBWBDXLEYWVOY-LLVKDONJSA-N 0 0 174.247 1.441 10 30 ADEERN C#C[C@H](NN)c1c(C)oc(C)c1C 158078225 344117870 /nfs/dbraw/zinc/11/78/70/344117870.db2.gz NILUFSKMCPYGNZ-VIFPVBQESA-N 0 0 178.235 1.342 10 30 ADEERN C#C[C@H](NN)c1ccc(C)s1 158072585 344117891 /nfs/dbraw/zinc/11/78/91/344117891.db2.gz PDYZJEFVWSTGIF-ZETCQYMHSA-N 0 0 166.249 1.194 10 30 ADEERN C#C[C@@H](NN)c1c(C)oc(C)c1C 158078047 344117894 /nfs/dbraw/zinc/11/78/94/344117894.db2.gz NILUFSKMCPYGNZ-SECBINFHSA-N 0 0 178.235 1.342 10 30 ADEERN C#C[C@H](NN)c1ccc(Cl)c(C)c1 158082417 344117924 /nfs/dbraw/zinc/11/79/24/344117924.db2.gz LNHMAWNEZPCDDX-JTQLQIEISA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@H](NN)c1cc(C)ccc1C 158085642 344118012 /nfs/dbraw/zinc/11/80/12/344118012.db2.gz YWBWBDXLEYWVOY-NSHDSACASA-N 0 0 174.247 1.441 10 30 ADEERN C#C[C@H](NN)c1ccc(Cl)s1 158086382 344118044 /nfs/dbraw/zinc/11/80/44/344118044.db2.gz DEAZQPLBVFMYCR-YFKPBYRVSA-N 0 0 186.667 1.539 10 30 ADEERN C#C[C@@H](NN)C1(C)CCCC1 158077769 344118051 /nfs/dbraw/zinc/11/80/51/344118051.db2.gz HXVWQPQNRBPYOH-MRVPVSSYSA-N 0 0 152.241 1.032 10 30 ADEERN C#C[C@@H](NN)c1cc(C)c(C)s1 158071522 344118064 /nfs/dbraw/zinc/11/80/64/344118064.db2.gz RCKNVBSAOHFQQU-MRVPVSSYSA-N 0 0 180.276 1.503 10 30 ADEERN C#C[C@H](NN)C1(C)CCCC1 158077910 344118067 /nfs/dbraw/zinc/11/80/67/344118067.db2.gz HXVWQPQNRBPYOH-QMMMGPOBSA-N 0 0 152.241 1.032 10 30 ADEERN C#C[C@@H](NN)c1ccc(C)s1 158072443 344118073 /nfs/dbraw/zinc/11/80/73/344118073.db2.gz PDYZJEFVWSTGIF-SSDOTTSWSA-N 0 0 166.249 1.194 10 30 ADEERN C#C[C@@H](NN)c1ccc(Cl)c(C)c1 158082262 344118075 /nfs/dbraw/zinc/11/80/75/344118075.db2.gz LNHMAWNEZPCDDX-SNVBAGLBSA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@@H](NN)c1ccc(Cl)s1 158086519 344118107 /nfs/dbraw/zinc/11/81/07/344118107.db2.gz DEAZQPLBVFMYCR-RXMQYKEDSA-N 0 0 186.667 1.539 10 30 ADEERN C#C[C@@H](CC1CCCC1)NN 158109263 344118426 /nfs/dbraw/zinc/11/84/26/344118426.db2.gz NCCDGWSARIGZLD-VIFPVBQESA-N 0 0 152.241 1.032 10 30 ADEERN C#C[C@@H](NN)c1ccc(C)c(Cl)c1 158100313 344118555 /nfs/dbraw/zinc/11/85/55/344118555.db2.gz GSMYYJCSHDLDAD-SNVBAGLBSA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@H](NN)c1cc(C)cc(C)c1 158109730 344118579 /nfs/dbraw/zinc/11/85/79/344118579.db2.gz FMDATALFEIBNIZ-NSHDSACASA-N 0 0 174.247 1.441 10 30 ADEERN C#C[C@H](CC1CCCC1)NN 158109417 344118585 /nfs/dbraw/zinc/11/85/85/344118585.db2.gz NCCDGWSARIGZLD-SECBINFHSA-N 0 0 152.241 1.032 10 30 ADEERN C#C[C@@H](NN)c1cc(C)cc(C)c1 158109578 344118588 /nfs/dbraw/zinc/11/85/88/344118588.db2.gz FMDATALFEIBNIZ-LLVKDONJSA-N 0 0 174.247 1.441 10 30 ADEERN C#C[C@@H](NN)c1cccc(F)c1Cl 158098370 344118669 /nfs/dbraw/zinc/11/86/69/344118669.db2.gz SXPDIFSZEMDORF-MRVPVSSYSA-N 0 0 198.628 1.617 10 30 ADEERN C#C[C@H](NN)c1cccc(F)c1Cl 158098214 344118750 /nfs/dbraw/zinc/11/87/50/344118750.db2.gz SXPDIFSZEMDORF-QMMMGPOBSA-N 0 0 198.628 1.617 10 30 ADEERN C#C[C@H](NN)c1ccc(C)c(Cl)c1 158100456 344118864 /nfs/dbraw/zinc/11/88/64/344118864.db2.gz GSMYYJCSHDLDAD-JTQLQIEISA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@@H](NN)C1C(C)(C)C1(C)C 158128677 344119165 /nfs/dbraw/zinc/11/91/65/344119165.db2.gz KUMZQKKQEJKMDR-SSDOTTSWSA-N 0 0 166.268 1.134 10 30 ADEERN C#C[C@@H](NN)c1cccc(C)c1Cl 158119737 344119167 /nfs/dbraw/zinc/11/91/67/344119167.db2.gz CKJOMHQSFBHZOR-SECBINFHSA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@H](NN)C1C(C)(C)C1(C)C 158128831 344119285 /nfs/dbraw/zinc/11/92/85/344119285.db2.gz KUMZQKKQEJKMDR-ZETCQYMHSA-N 0 0 166.268 1.134 10 30 ADEERN C#C[C@@H](NN)c1cc(C)c(F)cc1F 158117072 344119373 /nfs/dbraw/zinc/11/93/73/344119373.db2.gz GDIJASDQZJMJJA-SNVBAGLBSA-N 0 0 196.200 1.411 10 30 ADEERN C#C[C@H](NN)c1cccc(C)c1Cl 158119870 344119388 /nfs/dbraw/zinc/11/93/88/344119388.db2.gz CKJOMHQSFBHZOR-VIFPVBQESA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@H](NN)c1cc(C)c(F)cc1F 158117207 344119442 /nfs/dbraw/zinc/11/94/42/344119442.db2.gz GDIJASDQZJMJJA-JTQLQIEISA-N 0 0 196.200 1.411 10 30 ADEERN C#C[C@H](NN)c1sccc1C 158120747 344119466 /nfs/dbraw/zinc/11/94/66/344119466.db2.gz UUGLTTRGFNICQO-ZETCQYMHSA-N 0 0 166.249 1.194 10 30 ADEERN C#C[C@H](NN)c1cccc(F)c1F 158113767 344119481 /nfs/dbraw/zinc/11/94/81/344119481.db2.gz QPDHHSGZGKWADW-QMMMGPOBSA-N 0 0 182.173 1.102 10 30 ADEERN C#C[C@@H](NN)c1cccc(F)c1F 158113920 344119525 /nfs/dbraw/zinc/11/95/25/344119525.db2.gz QPDHHSGZGKWADW-MRVPVSSYSA-N 0 0 182.173 1.102 10 30 ADEERN C#C[C@H](NN)C1CCC(F)(F)CC1 158113182 344119546 /nfs/dbraw/zinc/11/95/46/344119546.db2.gz UVKJUFDYORKHRM-QMMMGPOBSA-N 0 0 188.221 1.277 10 30 ADEERN C#C[C@@H](NN)C1CCC(F)(F)CC1 158113335 344119549 /nfs/dbraw/zinc/11/95/49/344119549.db2.gz UVKJUFDYORKHRM-MRVPVSSYSA-N 0 0 188.221 1.277 10 30 ADEERN C#C[C@@H](NN)c1cccc(C)c1F 158129892 344119803 /nfs/dbraw/zinc/11/98/03/344119803.db2.gz VBVLHHSYUAODJK-SECBINFHSA-N 0 0 178.210 1.272 10 30 ADEERN C#C[C@H](NN)c1cc(Cl)ccc1C 158142893 344119912 /nfs/dbraw/zinc/11/99/12/344119912.db2.gz GCOUVBVAUMJPIW-JTQLQIEISA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@@H](NN)c1cc(Cl)ccc1C 158142771 344120054 /nfs/dbraw/zinc/12/00/54/344120054.db2.gz GCOUVBVAUMJPIW-SNVBAGLBSA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@H](NN)c1cccc(C)c1F 158130029 344120096 /nfs/dbraw/zinc/12/00/96/344120096.db2.gz VBVLHHSYUAODJK-VIFPVBQESA-N 0 0 178.210 1.272 10 30 ADEERN C#CCC(=O)[C@]1(C)CCCS1 158213886 344121929 /nfs/dbraw/zinc/12/19/29/344121929.db2.gz YYAISCMBQLNYKD-VIFPVBQESA-N 0 0 168.261 1.865 10 30 ADEERN C#CCC(=O)c1cc(C)nnc1C 158221376 344121855 /nfs/dbraw/zinc/12/18/55/344121855.db2.gz ZDNIVYWRMZACEE-UHFFFAOYSA-N 0 0 174.203 1.299 10 30 ADEERN C#CCC(=O)c1cncc(F)c1 158217915 344121860 /nfs/dbraw/zinc/12/18/60/344121860.db2.gz PNTYBKRPWBWRDU-UHFFFAOYSA-N 0 0 163.151 1.427 10 30 ADEERN C#CCC(=O)c1ccc(C)nc1 158214026 344121864 /nfs/dbraw/zinc/12/18/64/344121864.db2.gz BFONFKFOCMNAER-UHFFFAOYSA-N 0 0 159.188 1.596 10 30 ADEERN C#CCC(=O)[C@H]1CCSC1 158213562 344121893 /nfs/dbraw/zinc/12/18/93/344121893.db2.gz NQOLEKDVRFONCM-ZETCQYMHSA-N 0 0 154.234 1.332 10 30 ADEERN C#CCC(=O)[C@@H]1CCSC1 158213414 344121948 /nfs/dbraw/zinc/12/19/48/344121948.db2.gz NQOLEKDVRFONCM-SSDOTTSWSA-N 0 0 154.234 1.332 10 30 ADEERN C#CCC(=O)c1ccc(C)nc1C 158224036 344121984 /nfs/dbraw/zinc/12/19/84/344121984.db2.gz PMMBLNRJCWZFKG-UHFFFAOYSA-N 0 0 173.215 1.904 10 30 ADEERN C=C=CC(=O)c1snnc1C 158219524 344122066 /nfs/dbraw/zinc/12/20/66/344122066.db2.gz DNXYUYTXQTXBEN-UHFFFAOYSA-N 0 0 166.205 1.053 10 30 ADEERN C#CCC(=O)c1cc(CC)nn1C 158220754 344122094 /nfs/dbraw/zinc/12/20/94/344122094.db2.gz WSQYSWFVXJRQJC-UHFFFAOYSA-N 0 0 176.219 1.189 10 30 ADEERN C#CC[C@H]([NH3+])c1scnc1C 158320416 344124054 /nfs/dbraw/zinc/12/40/54/344124054.db2.gz NDBFULMQCYKHOI-ZETCQYMHSA-N 0 0 166.249 1.475 10 30 ADEERN C#CC[C@@H]([NH3+])c1cccnc1C 158323575 344124090 /nfs/dbraw/zinc/12/40/90/344124090.db2.gz GODSXSDLOZZDIG-SNVBAGLBSA-N 0 0 160.220 1.413 10 30 ADEERN C#CC[C@H]([NH2+]C)c1cnc(C)cn1 158325150 344124175 /nfs/dbraw/zinc/12/41/75/344124175.db2.gz LXZWAQGXZFGQJK-VIFPVBQESA-N 0 0 175.235 1.069 10 30 ADEERN C#CC[C@H]([NH3+])c1cccnc1C 158323727 344124336 /nfs/dbraw/zinc/12/43/36/344124336.db2.gz GODSXSDLOZZDIG-JTQLQIEISA-N 0 0 160.220 1.413 10 30 ADEERN C#CC[C@H]([NH2+]C)c1ccc(C)nc1C 158326973 344124376 /nfs/dbraw/zinc/12/43/76/344124376.db2.gz UEAIKEOMYNAWED-LBPRGKRZSA-N 0 0 188.274 1.982 10 30 ADEERN C#CC[C@@H]([NH3+])c1scnc1C 158320284 344124401 /nfs/dbraw/zinc/12/44/01/344124401.db2.gz NDBFULMQCYKHOI-SSDOTTSWSA-N 0 0 166.249 1.475 10 30 ADEERN C#CC[C@@H]([NH2+]C)c1ccc(C)nc1C 158326807 344124420 /nfs/dbraw/zinc/12/44/20/344124420.db2.gz UEAIKEOMYNAWED-GFCCVEGCSA-N 0 0 188.274 1.982 10 30 ADEERN C#CC[C@@H]([NH2+]C)c1cnc(C)cn1 158325021 344124439 /nfs/dbraw/zinc/12/44/39/344124439.db2.gz LXZWAQGXZFGQJK-SECBINFHSA-N 0 0 175.235 1.069 10 30 ADEERN C[C@H]1C[C@@H](C)CN1C(=O)CS 158387519 344125496 /nfs/dbraw/zinc/12/54/96/344125496.db2.gz PILZPNFCSHVTKV-RQJHMYQMSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@H]1C[C@@H](C)N(C(=O)CS)C1 158387957 344125755 /nfs/dbraw/zinc/12/57/55/344125755.db2.gz PILZPNFCSHVTKV-NKWVEPMBSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@@H]1C[C@@H](C)N(C(=O)CS)C1 158387817 344126016 /nfs/dbraw/zinc/12/60/16/344126016.db2.gz PILZPNFCSHVTKV-RNFRBKRXSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@H]1C[C@H](C)N(C(=O)CS)C1 158387681 344126027 /nfs/dbraw/zinc/12/60/27/344126027.db2.gz PILZPNFCSHVTKV-BQBZGAKWSA-N 0 0 173.281 1.173 10 30 ADEERN C=C[C@@H](NN)c1ccc(C)s1 158423019 344126401 /nfs/dbraw/zinc/12/64/01/344126401.db2.gz PJORQHUACUYSPW-SSDOTTSWSA-N 0 0 168.265 1.747 10 30 ADEERN C=C[C@@H](O)c1ccc(OC)nc1 158405249 344126447 /nfs/dbraw/zinc/12/64/47/344126447.db2.gz XGLJDSDZRRWGKG-MRVPVSSYSA-N 0 0 165.192 1.310 10 30 ADEERN C=C[C@@H](NN)c1scnc1C 158424340 344126454 /nfs/dbraw/zinc/12/64/54/344126454.db2.gz ATGIIDRYNDMBAB-ZCFIWIBFSA-N 0 0 169.253 1.142 10 30 ADEERN C=C[C@H](NN)c1ccc(C)s1 158423153 344126524 /nfs/dbraw/zinc/12/65/24/344126524.db2.gz PJORQHUACUYSPW-ZETCQYMHSA-N 0 0 168.265 1.747 10 30 ADEERN C=C[C@H](NN)c1scnc1C 158424494 344126652 /nfs/dbraw/zinc/12/66/52/344126652.db2.gz ATGIIDRYNDMBAB-LURJTMIESA-N 0 0 169.253 1.142 10 30 ADEERN C=C[C@H](NN)c1coc(C)c1 158438769 344126999 /nfs/dbraw/zinc/12/69/99/344126999.db2.gz FXYYSOLZCDVQMT-QMMMGPOBSA-N 0 0 152.197 1.278 10 30 ADEERN C=C[C@H](NN)c1csc(C)n1 158436234 344127086 /nfs/dbraw/zinc/12/70/86/344127086.db2.gz FMDLKONKBUMBOV-LURJTMIESA-N 0 0 169.253 1.142 10 30 ADEERN C=C[C@@H](NN)c1csc(C)n1 158436086 344127143 /nfs/dbraw/zinc/12/71/43/344127143.db2.gz FMDLKONKBUMBOV-ZCFIWIBFSA-N 0 0 169.253 1.142 10 30 ADEERN C=C[C@@H](NN)c1coc(C)c1 158438640 344127185 /nfs/dbraw/zinc/12/71/85/344127185.db2.gz FXYYSOLZCDVQMT-MRVPVSSYSA-N 0 0 152.197 1.278 10 30 ADEERN C#CC(=O)Cc1ccsc1 158595735 344129575 /nfs/dbraw/zinc/12/95/75/344129575.db2.gz YWXZDFBSHISTBO-UHFFFAOYSA-N 0 0 150.202 1.493 10 30 ADEERN C#CCCNc1ncc(F)cn1 158632452 344129834 /nfs/dbraw/zinc/12/98/34/344129834.db2.gz GPYASMKZQQBFOO-UHFFFAOYSA-N 0 0 165.171 1.051 10 30 ADEERN C[C@H]1C[C@@H]1CNC(=O)C1(C#N)CCC1 158633572 344130212 /nfs/dbraw/zinc/13/02/12/344130212.db2.gz IDEAAVJXUVVVHX-DTWKUNHWSA-N 0 0 192.262 1.452 10 30 ADEERN C=CCC(=O)c1nccn1C 158698670 344131076 /nfs/dbraw/zinc/13/10/76/344131076.db2.gz RMEFHLVLKVKNEN-UHFFFAOYSA-N 0 0 150.181 1.179 10 30 ADEERN CC1(C)CCC(OC[C@H](N)C#N)CC1 158734779 344131649 /nfs/dbraw/zinc/13/16/49/344131649.db2.gz KOJQIWVMLXBHCT-SECBINFHSA-N 0 0 196.294 1.823 10 30 ADEERN CC1(C)CCC(OC[C@@H](N)C#N)CC1 158734905 344131855 /nfs/dbraw/zinc/13/18/55/344131855.db2.gz KOJQIWVMLXBHCT-VIFPVBQESA-N 0 0 196.294 1.823 10 30 ADEERN C=C[C@H](C)NC(=O)c1ccccc1N 158762670 344132314 /nfs/dbraw/zinc/13/23/14/344132314.db2.gz PHGGLBGYVIXIJB-QMMMGPOBSA-N 0 0 190.246 1.573 10 30 ADEERN C=C[C@@H](C)NC(=O)c1ccccc1N 158762845 344132356 /nfs/dbraw/zinc/13/23/56/344132356.db2.gz PHGGLBGYVIXIJB-MRVPVSSYSA-N 0 0 190.246 1.573 10 30 ADEERN C#CCNc1cccnc1[N+](=O)[O-] 158754782 344132383 /nfs/dbraw/zinc/13/23/83/344132383.db2.gz HEEJWXQWGOLPOK-UHFFFAOYSA-N 0 0 177.163 1.035 10 30 ADEERN C=C(C)[C@@H](NN)C1(C)CCCC1 158807726 344133442 /nfs/dbraw/zinc/13/34/42/344133442.db2.gz CZEXJJDTVCQJMK-SECBINFHSA-N 0 0 168.284 1.975 10 30 ADEERN Cc1ccc([C@H](O)CC=O)s1 159369439 344143016 /nfs/dbraw/zinc/14/30/16/344143016.db2.gz NIICHTSIAAMLMC-SSDOTTSWSA-N 0 0 170.233 1.679 10 30 ADEERN C#C[C@](O)(CC)c1ccc(F)cn1 158808692 344133360 /nfs/dbraw/zinc/13/33/60/344133360.db2.gz YIBVMIWLFKZDAF-JTQLQIEISA-N 0 0 179.194 1.452 10 30 ADEERN C#C[C@@](O)(CC)c1ccc(F)cn1 158808820 344133486 /nfs/dbraw/zinc/13/34/86/344133486.db2.gz YIBVMIWLFKZDAF-SNVBAGLBSA-N 0 0 179.194 1.452 10 30 ADEERN C=C(C)[C@H](NN)c1c(C)nn(C)c1C 158814098 344133511 /nfs/dbraw/zinc/13/35/11/344133511.db2.gz BHLZPDSYGGGFBO-JTQLQIEISA-N 0 0 194.282 1.117 10 30 ADEERN C=C(C)[C@@H](NN)c1c(C)nn(C)c1C 158813954 344133519 /nfs/dbraw/zinc/13/35/19/344133519.db2.gz BHLZPDSYGGGFBO-SNVBAGLBSA-N 0 0 194.282 1.117 10 30 ADEERN C=C(C)[C@H](NN)C1(C)CCCC1 158807587 344133537 /nfs/dbraw/zinc/13/35/37/344133537.db2.gz CZEXJJDTVCQJMK-VIFPVBQESA-N 0 0 168.284 1.975 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@H]1CCCCO1 158828529 344133774 /nfs/dbraw/zinc/13/37/74/344133774.db2.gz JFDJPIRKYROZBM-NXEZZACHSA-N 0 0 195.262 1.084 10 30 ADEERN CC[C@@](O)(CC#N)c1ccc(F)cn1 158822530 344133814 /nfs/dbraw/zinc/13/38/14/344133814.db2.gz PJRSTBWOWDOOQW-SNVBAGLBSA-N 0 0 194.209 1.732 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@@H]1CCCCO1 158828248 344133833 /nfs/dbraw/zinc/13/38/33/344133833.db2.gz JFDJPIRKYROZBM-ZJUUUORDSA-N 0 0 195.262 1.084 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@H]1CCCCO1 158828399 344133897 /nfs/dbraw/zinc/13/38/97/344133897.db2.gz JFDJPIRKYROZBM-VHSXEESVSA-N 0 0 195.262 1.084 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@@H]1CCCCO1 158828109 344133926 /nfs/dbraw/zinc/13/39/26/344133926.db2.gz JFDJPIRKYROZBM-UWVGGRQHSA-N 0 0 195.262 1.084 10 30 ADEERN CC[C@](O)(CC#N)c1ccc(F)cn1 158822666 344133948 /nfs/dbraw/zinc/13/39/48/344133948.db2.gz PJRSTBWOWDOOQW-JTQLQIEISA-N 0 0 194.209 1.732 10 30 ADEERN C=C(C)[C@@H](C#N)NC1CC1 158867318 344134030 /nfs/dbraw/zinc/13/40/30/344134030.db2.gz JYOBJVMFKULXFC-MRVPVSSYSA-N 0 0 136.198 1.207 10 30 ADEERN C=C(C)[C@@H](NN)[C@H]1CCSC1 158868320 344134061 /nfs/dbraw/zinc/13/40/61/344134061.db2.gz HEVAJFDRTZEVPI-JGVFFNPUSA-N 0 0 172.297 1.148 10 30 ADEERN C=C(C)[C@@H](C#N)NC(C)C 158867170 344134100 /nfs/dbraw/zinc/13/41/00/344134100.db2.gz TXRRNUHFJBRZJL-MRVPVSSYSA-N 0 0 138.214 1.453 10 30 ADEERN C=C(C)[C@H](C#N)NC(C)C 158867034 344134105 /nfs/dbraw/zinc/13/41/05/344134105.db2.gz TXRRNUHFJBRZJL-QMMMGPOBSA-N 0 0 138.214 1.453 10 30 ADEERN C=C(C)[C@@H](C#N)NCC 158866569 344134140 /nfs/dbraw/zinc/13/41/40/344134140.db2.gz SGMFNFSGWDFILW-SSDOTTSWSA-N 0 0 124.187 1.064 10 30 ADEERN C=C(C)[C@H](NN)[C@@H]1CCSC1 158867870 344134178 /nfs/dbraw/zinc/13/41/78/344134178.db2.gz HEVAJFDRTZEVPI-SFYZADRCSA-N 0 0 172.297 1.148 10 30 ADEERN CC#CC[C@@H](O)c1cncc(C)c1 158880266 344134213 /nfs/dbraw/zinc/13/42/13/344134213.db2.gz WVMSBILLQVREIW-LLVKDONJSA-N 0 0 175.231 1.837 10 30 ADEERN C=C(C)[C@H](NN)[C@H]1CCSC1 158868171 344134323 /nfs/dbraw/zinc/13/43/23/344134323.db2.gz HEVAJFDRTZEVPI-YUMQZZPRSA-N 0 0 172.297 1.148 10 30 ADEERN C=C(C)[C@H](C#N)NCC 158866437 344134350 /nfs/dbraw/zinc/13/43/50/344134350.db2.gz SGMFNFSGWDFILW-ZETCQYMHSA-N 0 0 124.187 1.064 10 30 ADEERN CC#CC[C@@H](O)c1snnc1C 158878266 344134370 /nfs/dbraw/zinc/13/43/70/344134370.db2.gz SXWFKFPCSNJNKN-SSDOTTSWSA-N 0 0 182.248 1.293 10 30 ADEERN C=C(C)[C@H](C#N)NC1CC1 158867476 344134382 /nfs/dbraw/zinc/13/43/82/344134382.db2.gz JYOBJVMFKULXFC-QMMMGPOBSA-N 0 0 136.198 1.207 10 30 ADEERN CC#CC[C@H](O)c1cncc(C)c1 158880119 344134434 /nfs/dbraw/zinc/13/44/34/344134434.db2.gz WVMSBILLQVREIW-NSHDSACASA-N 0 0 175.231 1.837 10 30 ADEERN CC#CC[C@H](O)c1snnc1C 158878129 344134452 /nfs/dbraw/zinc/13/44/52/344134452.db2.gz SXWFKFPCSNJNKN-ZETCQYMHSA-N 0 0 182.248 1.293 10 30 ADEERN C=C(C)[C@@H](NN)[C@@H]1CCSC1 158868028 344134478 /nfs/dbraw/zinc/13/44/78/344134478.db2.gz HEVAJFDRTZEVPI-HTQZYQBOSA-N 0 0 172.297 1.148 10 30 ADEERN CC#CC[C@H](O)c1ccc(C)nc1 158881846 344134608 /nfs/dbraw/zinc/13/46/08/344134608.db2.gz OPQYHHNPMOMTFG-NSHDSACASA-N 0 0 175.231 1.837 10 30 ADEERN CC#CC[C@H](O)c1cncc(F)c1 158901588 344134663 /nfs/dbraw/zinc/13/46/63/344134663.db2.gz PLNCZNAJVQDODZ-JTQLQIEISA-N 0 0 179.194 1.668 10 30 ADEERN CC#CC[C@@H](O)c1cnc(C)cn1 158891265 344134799 /nfs/dbraw/zinc/13/47/99/344134799.db2.gz NSZHUMNSTKTFME-SNVBAGLBSA-N 0 0 176.219 1.232 10 30 ADEERN CC#CC[C@@H](O)c1cc(CC)nn1C 158889948 344134827 /nfs/dbraw/zinc/13/48/27/344134827.db2.gz KSYXHSSMVVJWPR-LLVKDONJSA-N 0 0 192.262 1.429 10 30 ADEERN C=C(C)[C@@H](C#N)NC1CCCC1 158883452 344134832 /nfs/dbraw/zinc/13/48/32/344134832.db2.gz HMVBIKJTSFMCLQ-SNVBAGLBSA-N 0 0 164.252 1.987 10 30 ADEERN C=C(Cl)CNc1ncc(F)cn1 158924523 344134848 /nfs/dbraw/zinc/13/48/48/344134848.db2.gz ZLJADJGYIXBAOO-UHFFFAOYSA-N 0 0 187.605 1.780 10 30 ADEERN COCCCCn1ccnc1C#N 158900750 344134947 /nfs/dbraw/zinc/13/49/47/344134947.db2.gz IRRZTRYTBUUYPC-UHFFFAOYSA-N 0 0 179.223 1.181 10 30 ADEERN CC#CC[C@@H](O)c1csc(C)n1 158896729 344134938 /nfs/dbraw/zinc/13/49/38/344134938.db2.gz MCPANXDSFUHLAB-SECBINFHSA-N 0 0 181.260 1.898 10 30 ADEERN CC#CC[C@@H](O)c1ccc(C)nc1 158881977 344134944 /nfs/dbraw/zinc/13/49/44/344134944.db2.gz OPQYHHNPMOMTFG-LLVKDONJSA-N 0 0 175.231 1.837 10 30 ADEERN CC#CC[C@H](O)c1csc(C)n1 158896572 344134953 /nfs/dbraw/zinc/13/49/53/344134953.db2.gz MCPANXDSFUHLAB-VIFPVBQESA-N 0 0 181.260 1.898 10 30 ADEERN CC#CC[C@@H](O)c1scnc1C 158882268 344134985 /nfs/dbraw/zinc/13/49/85/344134985.db2.gz TVWNYQXYZAICQW-MRVPVSSYSA-N 0 0 181.260 1.898 10 30 ADEERN C=C(C)[C@H](C#N)NC1CCCC1 158883570 344135030 /nfs/dbraw/zinc/13/50/30/344135030.db2.gz HMVBIKJTSFMCLQ-JTQLQIEISA-N 0 0 164.252 1.987 10 30 ADEERN CC#CC[C@@H](O)c1cncc(F)c1 158901727 344135064 /nfs/dbraw/zinc/13/50/64/344135064.db2.gz PLNCZNAJVQDODZ-SNVBAGLBSA-N 0 0 179.194 1.668 10 30 ADEERN CC#CC[C@H](O)c1cnc(C)cn1 158891122 344135073 /nfs/dbraw/zinc/13/50/73/344135073.db2.gz NSZHUMNSTKTFME-JTQLQIEISA-N 0 0 176.219 1.232 10 30 ADEERN CC#CC[C@H](O)c1scnc1C 158882129 344135097 /nfs/dbraw/zinc/13/50/97/344135097.db2.gz TVWNYQXYZAICQW-QMMMGPOBSA-N 0 0 181.260 1.898 10 30 ADEERN CC1=CCN(C(=O)CS)CC1 158959576 344135347 /nfs/dbraw/zinc/13/53/47/344135347.db2.gz HKMGYKCLKLVEFC-UHFFFAOYSA-N 0 0 171.265 1.095 10 30 ADEERN C#CC[C@H](C)Nc1ncc(F)cn1 158929411 344135386 /nfs/dbraw/zinc/13/53/86/344135386.db2.gz MSEOYYVZWQHFEN-ZETCQYMHSA-N 0 0 179.198 1.439 10 30 ADEERN C=C(C)CNc1nnc(C)c(C)n1 158962567 344135411 /nfs/dbraw/zinc/13/54/11/344135411.db2.gz BXSQUNOQBNJXFI-UHFFFAOYSA-N 0 0 178.239 1.476 10 30 ADEERN C=CCC(=O)c1cc(C)nn1C 158961005 344135423 /nfs/dbraw/zinc/13/54/23/344135423.db2.gz WZKYWJVXXDELDB-UHFFFAOYSA-N 0 0 164.208 1.487 10 30 ADEERN C=CCC(=O)c1ccnnc1 158955964 344135436 /nfs/dbraw/zinc/13/54/36/344135436.db2.gz FLWZQYWTUFUIQQ-UHFFFAOYSA-N 0 0 148.165 1.235 10 30 ADEERN C#CC[C@@H](C)Nc1ncc(F)cn1 158929545 344135506 /nfs/dbraw/zinc/13/55/06/344135506.db2.gz MSEOYYVZWQHFEN-SSDOTTSWSA-N 0 0 179.198 1.439 10 30 ADEERN CC=CC(=O)c1cnns1 158949795 344135553 /nfs/dbraw/zinc/13/55/53/344135553.db2.gz JPXMDYFZMYEYDP-UHFFFAOYSA-N 0 0 154.194 1.297 10 30 ADEERN CC=CC(=O)c1snnc1C 158953226 344135685 /nfs/dbraw/zinc/13/56/85/344135685.db2.gz PQVANDCEZSYGFR-UHFFFAOYSA-N 0 0 168.221 1.605 10 30 ADEERN CC=CC(=O)c1csnn1 158977748 344136102 /nfs/dbraw/zinc/13/61/02/344136102.db2.gz AIFHMZTXSAKVRO-UHFFFAOYSA-N 0 0 154.194 1.297 10 30 ADEERN C[C@@H](CO)N(C)c1ccc(C#N)cc1 158989263 344136116 /nfs/dbraw/zinc/13/61/16/344136116.db2.gz RMLHEVREMRKKHH-VIFPVBQESA-N 0 0 190.246 1.375 10 30 ADEERN N#Cc1ncn(C(F)F)c1C#N 159000774 344136597 /nfs/dbraw/zinc/13/65/97/344136597.db2.gz RDPQRFYOQLTTRY-UHFFFAOYSA-N 0 0 168.106 1.022 10 30 ADEERN CC=C=CC(=O)c1cnc(C)cn1 159028911 344136942 /nfs/dbraw/zinc/13/69/42/344136942.db2.gz OGJPXQGCTHRUEW-UHFFFAOYSA-N 0 0 174.203 1.381 10 30 ADEERN CC#CCC(=O)c1ccc(C)nc1 159031774 344136949 /nfs/dbraw/zinc/13/69/49/344136949.db2.gz KDGRTFSJEUYRPR-UHFFFAOYSA-N 0 0 173.215 1.986 10 30 ADEERN CC#CCC(=O)[C@H]1CCSC1 159031334 344137050 /nfs/dbraw/zinc/13/70/50/344137050.db2.gz LQAWMEJETGSYFK-QMMMGPOBSA-N 0 0 168.261 1.722 10 30 ADEERN CC=C=CC(=O)c1cnsn1 159031048 344137072 /nfs/dbraw/zinc/13/70/72/344137072.db2.gz IZILEXNJUIOLAM-UHFFFAOYSA-N 0 0 166.205 1.134 10 30 ADEERN CC#CCC(=O)[C@@H]1CCSC1 159031199 344137114 /nfs/dbraw/zinc/13/71/14/344137114.db2.gz LQAWMEJETGSYFK-MRVPVSSYSA-N 0 0 168.261 1.722 10 30 ADEERN CC=C=CC(=O)c1snnc1C 159036607 344137450 /nfs/dbraw/zinc/13/74/50/344137450.db2.gz ZAIPVOMACVSANK-UHFFFAOYSA-N 0 0 180.232 1.443 10 30 ADEERN CC=C=CC(=O)c1cnns1 159034217 344137478 /nfs/dbraw/zinc/13/74/78/344137478.db2.gz HJEINLVPLRAFQX-UHFFFAOYSA-N 0 0 166.205 1.134 10 30 ADEERN CC#CCC(=O)c1cc(C)nn1CC 159047261 344137490 /nfs/dbraw/zinc/13/74/90/344137490.db2.gz UHTWVQTZAKJNGK-UHFFFAOYSA-N 0 0 190.246 1.808 10 30 ADEERN CC#CCC(=O)c1cc(C)nn1C 159041972 344137547 /nfs/dbraw/zinc/13/75/47/344137547.db2.gz NOOZSTYJQIMLDO-UHFFFAOYSA-N 0 0 176.219 1.325 10 30 ADEERN CC#CCC(=O)c1cccnc1C 159047425 344137558 /nfs/dbraw/zinc/13/75/58/344137558.db2.gz CUCNIJMODSMCRK-UHFFFAOYSA-N 0 0 173.215 1.986 10 30 ADEERN CC=C=CC(=O)c1cncc(F)c1 159035750 344137560 /nfs/dbraw/zinc/13/75/60/344137560.db2.gz REZQGCOHUDPMBF-UHFFFAOYSA-N 0 0 177.178 1.817 10 30 ADEERN CC#CCC(=O)c1cncc(C)c1 159044904 344137652 /nfs/dbraw/zinc/13/76/52/344137652.db2.gz LZWXIKXMYUQZFQ-UHFFFAOYSA-N 0 0 173.215 1.986 10 30 ADEERN CC=C=CC(=O)c1csnn1 159049638 344137682 /nfs/dbraw/zinc/13/76/82/344137682.db2.gz IJSWXFCPONQKBZ-UHFFFAOYSA-N 0 0 166.205 1.134 10 30 ADEERN CC=C=CC(=O)c1cccnc1OC 159049228 344137700 /nfs/dbraw/zinc/13/77/00/344137700.db2.gz KGDFMCRMLSKWOE-UHFFFAOYSA-N 0 0 189.214 1.686 10 30 ADEERN C[C@@H]1CC(OCC#N)C[C@@H](C)O1 159563852 344147973 /nfs/dbraw/zinc/14/79/73/344147973.db2.gz JCLNYEIMBNWDMY-HTQZYQBOSA-N 0 0 169.224 1.483 10 30 ADEERN C[C@@H]1CC(OCCS)C[C@@H](C)O1 159660116 344149897 /nfs/dbraw/zinc/14/98/97/344149897.db2.gz GTAPDVGBSCFYFD-HTQZYQBOSA-N 0 0 190.308 1.889 10 30 ADEERN C#Cc1csc(NCC)n1 159694989 344150146 /nfs/dbraw/zinc/15/01/46/344150146.db2.gz OTNFNHSRYMCVMC-UHFFFAOYSA-N 0 0 152.222 1.556 10 30 ADEERN CC(C)(C)OCc1nc(C#N)c(N)o1 159145097 344139337 /nfs/dbraw/zinc/13/93/37/344139337.db2.gz QXSGNNKAUODFIP-UHFFFAOYSA-N 0 0 195.222 1.444 10 30 ADEERN CC#CCc1cnc(N)s1 159875007 344153440 /nfs/dbraw/zinc/15/34/40/344153440.db2.gz BYVRBIAKHOPEHA-UHFFFAOYSA-N 0 0 152.222 1.291 10 30 ADEERN CC(C)OCc1nc(C#N)c(N)o1 159145268 344139683 /nfs/dbraw/zinc/13/96/83/344139683.db2.gz JTIMKPGECMTESA-UHFFFAOYSA-N 0 0 181.195 1.053 10 30 ADEERN C#CC[NH2+]Cc1cccc(F)c1[O-] 159150523 344139776 /nfs/dbraw/zinc/13/97/76/344139776.db2.gz WEYSGXHDQNODSZ-UHFFFAOYSA-N 0 0 179.194 1.254 10 30 ADEERN CC#CCOc1c(C)cccc1CO 159187216 344140029 /nfs/dbraw/zinc/14/00/29/344140029.db2.gz XCHUKPVSUCQKIZ-UHFFFAOYSA-N 0 0 190.242 1.889 10 30 ADEERN C[C@H](C#N)Oc1c(F)cccc1CO 159192713 344140151 /nfs/dbraw/zinc/14/01/51/344140151.db2.gz PUOFPVSPJGIXDZ-SSDOTTSWSA-N 0 0 195.193 1.609 10 30 ADEERN C#CCOc1c(Cl)cccc1CO 159190933 344140265 /nfs/dbraw/zinc/14/02/65/344140265.db2.gz FQEVOLQRAONOES-UHFFFAOYSA-N 0 0 196.633 1.844 10 30 ADEERN C#CC(=O)[C@@](C)(CC)OC 159279011 344142002 /nfs/dbraw/zinc/14/20/02/344142002.db2.gz IKNMKGIICZFGNF-MRVPVSSYSA-N 0 0 140.182 1.004 10 30 ADEERN C#CC(=O)[C@](C)(CC)OC 159278897 344142073 /nfs/dbraw/zinc/14/20/73/344142073.db2.gz IKNMKGIICZFGNF-QMMMGPOBSA-N 0 0 140.182 1.004 10 30 ADEERN Cc1cccc([C@H](O)CC=O)c1 159370031 344142761 /nfs/dbraw/zinc/14/27/61/344142761.db2.gz NYFHKGWMUYNBOR-SNVBAGLBSA-N 0 0 164.204 1.617 10 30 ADEERN Cc1ccc([C@H](O)CC=O)cc1 159368100 344142765 /nfs/dbraw/zinc/14/27/65/344142765.db2.gz ITOKHLWNMNGQHU-SNVBAGLBSA-N 0 0 164.204 1.617 10 30 ADEERN O=CC[C@@H](O)c1ccc(F)c(F)c1 159368911 344142779 /nfs/dbraw/zinc/14/27/79/344142779.db2.gz BWJSMKGMDWWJQW-SECBINFHSA-N 0 0 186.157 1.587 10 30 ADEERN O=CCC1(O)Cc2ccccc2C1 159350849 344142785 /nfs/dbraw/zinc/14/27/85/344142785.db2.gz PBWGDWMRBQSCAN-UHFFFAOYSA-N 0 0 176.215 1.105 10 30 ADEERN C[C@@H]1CCC[C@](O)(CC=O)C1 159349725 344142827 /nfs/dbraw/zinc/14/28/27/344142827.db2.gz KLKKHAUAGPCNGF-BDAKNGLRSA-N 0 0 156.225 1.517 10 30 ADEERN C[C@@H]1CCC[C@@](O)(CC=O)C1 159349996 344142842 /nfs/dbraw/zinc/14/28/42/344142842.db2.gz KLKKHAUAGPCNGF-RKDXNWHRSA-N 0 0 156.225 1.517 10 30 ADEERN Cc1ccc([C@H](O)CC=O)c(C)c1 159370599 344142877 /nfs/dbraw/zinc/14/28/77/344142877.db2.gz OVCFZZZPNAYAEL-LLVKDONJSA-N 0 0 178.231 1.926 10 30 ADEERN O=CC[C@H](O)c1ccc(F)c(F)c1 159369048 344142898 /nfs/dbraw/zinc/14/28/98/344142898.db2.gz BWJSMKGMDWWJQW-VIFPVBQESA-N 0 0 186.157 1.587 10 30 ADEERN Cc1ccc([C@@H](O)CC=O)c(C)c1 159370736 344142902 /nfs/dbraw/zinc/14/29/02/344142902.db2.gz OVCFZZZPNAYAEL-NSHDSACASA-N 0 0 178.231 1.926 10 30 ADEERN C[C@H]1CCC[C@@](O)(CC=O)C1 159350128 344142905 /nfs/dbraw/zinc/14/29/05/344142905.db2.gz KLKKHAUAGPCNGF-DTWKUNHWSA-N 0 0 156.225 1.517 10 30 ADEERN Cc1ccc([C@@H](O)CC=O)s1 159369570 344142949 /nfs/dbraw/zinc/14/29/49/344142949.db2.gz NIICHTSIAAMLMC-ZETCQYMHSA-N 0 0 170.233 1.679 10 30 ADEERN O=CC[C@@H](O)c1cccc(F)c1 159367247 344142960 /nfs/dbraw/zinc/14/29/60/344142960.db2.gz YFKAQELKLHCHBO-SECBINFHSA-N 0 0 168.167 1.448 10 30 ADEERN C[C@@H]1C[C@@H](C)CC(O)(CC=O)C1 159355825 344142978 /nfs/dbraw/zinc/14/29/78/344142978.db2.gz DXOTTXJPQHUHCT-RKDXNWHRSA-N 0 0 170.252 1.763 10 30 ADEERN O=CC[C@@]1(O)CCCc2ccccc21 159348919 344142988 /nfs/dbraw/zinc/14/29/88/344142988.db2.gz WYJZKHRLINGVFU-LBPRGKRZSA-N 0 0 190.242 1.800 10 30 ADEERN CC1CCC(O)(CC=O)CC1 159351847 344142994 /nfs/dbraw/zinc/14/29/94/344142994.db2.gz RLIXTVDZZRGKMT-UHFFFAOYSA-N 0 0 156.225 1.517 10 30 ADEERN O=CC[C@@H](O)c1ccsc1 159362885 344143013 /nfs/dbraw/zinc/14/30/13/344143013.db2.gz TYHXKEHPSVIMBQ-SSDOTTSWSA-N 0 0 156.206 1.371 10 30 ADEERN Cc1cccc([C@@H](O)CC=O)c1 159370177 344143019 /nfs/dbraw/zinc/14/30/19/344143019.db2.gz NYFHKGWMUYNBOR-JTQLQIEISA-N 0 0 164.204 1.617 10 30 ADEERN O=CC[C@H](O)c1cccc(F)c1 159367372 344143033 /nfs/dbraw/zinc/14/30/33/344143033.db2.gz YFKAQELKLHCHBO-VIFPVBQESA-N 0 0 168.167 1.448 10 30 ADEERN O=CC[C@H](O)c1ccsc1 159362988 344143073 /nfs/dbraw/zinc/14/30/73/344143073.db2.gz TYHXKEHPSVIMBQ-ZETCQYMHSA-N 0 0 156.206 1.371 10 30 ADEERN Cc1ccsc1[C@H](O)CC=O 159367805 344143084 /nfs/dbraw/zinc/14/30/84/344143084.db2.gz RTXFSJWCRIZYLH-SSDOTTSWSA-N 0 0 170.233 1.679 10 30 ADEERN C[C@H]1CCC[C@](O)(CC=O)C1 159349862 344143092 /nfs/dbraw/zinc/14/30/92/344143092.db2.gz KLKKHAUAGPCNGF-IUCAKERBSA-N 0 0 156.225 1.517 10 30 ADEERN O=CC[C@]1(O)CCCc2ccccc21 159349041 344143125 /nfs/dbraw/zinc/14/31/25/344143125.db2.gz WYJZKHRLINGVFU-GFCCVEGCSA-N 0 0 190.242 1.800 10 30 ADEERN Cc1ccsc1[C@@H](O)CC=O 159367955 344143138 /nfs/dbraw/zinc/14/31/38/344143138.db2.gz RTXFSJWCRIZYLH-ZETCQYMHSA-N 0 0 170.233 1.679 10 30 ADEERN C[C@H]1C[C@H](C)CC(O)(CC=O)C1 159355685 344143144 /nfs/dbraw/zinc/14/31/44/344143144.db2.gz DXOTTXJPQHUHCT-IUCAKERBSA-N 0 0 170.252 1.763 10 30 ADEERN Cc1ccc([C@@H](O)CC=O)cc1 159368239 344143155 /nfs/dbraw/zinc/14/31/55/344143155.db2.gz ITOKHLWNMNGQHU-JTQLQIEISA-N 0 0 164.204 1.617 10 30 ADEERN CCC1CCC(O)(CC=O)CC1 159346982 344143157 /nfs/dbraw/zinc/14/31/57/344143157.db2.gz VUUCIZQNCCFZAD-UHFFFAOYSA-N 0 0 170.252 1.907 10 30 ADEERN CC[C@@]1(C)C[C@@](O)(CC=O)CCO1 159388073 344143250 /nfs/dbraw/zinc/14/32/50/344143250.db2.gz UUDJQLSFHZVIDH-VHSXEESVSA-N 0 0 186.251 1.286 10 30 ADEERN C#CC(=O)C1(OC)CCCCC1 159387260 344143300 /nfs/dbraw/zinc/14/33/00/344143300.db2.gz UDDDJCRHWKJMHG-UHFFFAOYSA-N 0 0 166.220 1.538 10 30 ADEERN C[C@@H]1CC[C@](O)(CC=O)[C@H](C)C1 159389511 344143269 /nfs/dbraw/zinc/14/32/69/344143269.db2.gz FOLXGCVDNUNFEQ-BBBLOLIVSA-N 0 0 170.252 1.763 10 30 ADEERN Cc1cccc([C@@H](O)CC=O)c1C 159380401 344143280 /nfs/dbraw/zinc/14/32/80/344143280.db2.gz HGMKBJLUFBVGFD-NSHDSACASA-N 0 0 178.231 1.926 10 30 ADEERN C[C@@H]1CCC[C@]1(O)CC=O 159397921 344143296 /nfs/dbraw/zinc/14/32/96/344143296.db2.gz BEJORGUYQKFFCW-SFYZADRCSA-N 0 0 142.198 1.127 10 30 ADEERN C[C@H]1CC[C@@H](C)C[C@@]1(O)CC=O 159389018 344143312 /nfs/dbraw/zinc/14/33/12/344143312.db2.gz ZAGRPMNYETYCPW-UTLUCORTSA-N 0 0 170.252 1.763 10 30 ADEERN Cc1cc(F)ccc1[C@H](O)CC=O 159375713 344143314 /nfs/dbraw/zinc/14/33/14/344143314.db2.gz ZZPLQTGYJISGOC-SNVBAGLBSA-N 0 0 182.194 1.757 10 30 ADEERN Cc1cc(F)ccc1[C@@H](O)CC=O 159375846 344143318 /nfs/dbraw/zinc/14/33/18/344143318.db2.gz ZZPLQTGYJISGOC-JTQLQIEISA-N 0 0 182.194 1.757 10 30 ADEERN C[C@H]1CCC[C@@]1(O)CC=O 159398302 344143331 /nfs/dbraw/zinc/14/33/31/344143331.db2.gz BEJORGUYQKFFCW-JGVFFNPUSA-N 0 0 142.198 1.127 10 30 ADEERN C[C@H]1CC[C@@](O)(CC=O)C1 159394405 344143339 /nfs/dbraw/zinc/14/33/39/344143339.db2.gz QFEDILQFQRQTQF-JGVFFNPUSA-N 0 0 142.198 1.127 10 30 ADEERN O=CC[C@H](O)C1CCCC1 159376992 344143361 /nfs/dbraw/zinc/14/33/61/344143361.db2.gz LVOOFKKIFVZZPU-QMMMGPOBSA-N 0 0 142.198 1.127 10 30 ADEERN C[C@@H]1CCC[C@@](O)(CC=O)CC1 159396269 344143384 /nfs/dbraw/zinc/14/33/84/344143384.db2.gz INMPBHOWSIJLQH-ZJUUUORDSA-N 0 0 170.252 1.907 10 30 ADEERN C[C@@H]1CC[C@@](O)(CC=O)[C@H](C)C1 159389759 344143402 /nfs/dbraw/zinc/14/34/02/344143402.db2.gz FOLXGCVDNUNFEQ-OPRDCNLKSA-N 0 0 170.252 1.763 10 30 ADEERN C#CCC(=O)C1(OC)CCCCC1 159390287 344143409 /nfs/dbraw/zinc/14/34/09/344143409.db2.gz BHHWNXZJLAOPIA-UHFFFAOYSA-N 0 0 180.247 1.928 10 30 ADEERN C[C@H]1C[C@@](O)(CC=O)CC[C@H]1C 159391718 344143413 /nfs/dbraw/zinc/14/34/13/344143413.db2.gz UFEATTKLKHYVAR-UTLUCORTSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@@H]1CCC[C@](O)(CC=O)CC1 159396042 344143416 /nfs/dbraw/zinc/14/34/16/344143416.db2.gz INMPBHOWSIJLQH-NXEZZACHSA-N 0 0 170.252 1.907 10 30 ADEERN C[C@@H]1CC[C@@H](C)[C@](O)(CC=O)C1 159389268 344143419 /nfs/dbraw/zinc/14/34/19/344143419.db2.gz ZAGRPMNYETYCPW-BBBLOLIVSA-N 0 0 170.252 1.763 10 30 ADEERN C#CC(=O)C1(OCC)CCCC1 159377047 344143440 /nfs/dbraw/zinc/14/34/40/344143440.db2.gz PUULUHKWMKXEQI-UHFFFAOYSA-N 0 0 166.220 1.538 10 30 ADEERN C[C@@H]1CCC[C@](O)(CC=O)[C@@H]1C 159398437 344143455 /nfs/dbraw/zinc/14/34/55/344143455.db2.gz WYZXTNACFYOYKL-BBBLOLIVSA-N 0 0 170.252 1.763 10 30 ADEERN CC[C@@]1(C)C[C@](O)(CC=O)CCO1 159387820 344143470 /nfs/dbraw/zinc/14/34/70/344143470.db2.gz UUDJQLSFHZVIDH-UWVGGRQHSA-N 0 0 186.251 1.286 10 30 ADEERN CC1(C)CCC[C@@](O)(CC=O)C1 159391047 344143479 /nfs/dbraw/zinc/14/34/79/344143479.db2.gz QVEGZHKRMZCPBF-SNVBAGLBSA-N 0 0 170.252 1.907 10 30 ADEERN CC1(C)CCC(O)(CC=O)CC1 159393918 344143506 /nfs/dbraw/zinc/14/35/06/344143506.db2.gz WZLUPCOKVIVZDD-UHFFFAOYSA-N 0 0 170.252 1.907 10 30 ADEERN C[C@H]1CCC[C@]1(O)CC=O 159398042 344143521 /nfs/dbraw/zinc/14/35/21/344143521.db2.gz BEJORGUYQKFFCW-YUMQZZPRSA-N 0 0 142.198 1.127 10 30 ADEERN CC[C@]1(C)C[C@](O)(CC=O)CCO1 159387697 344143529 /nfs/dbraw/zinc/14/35/29/344143529.db2.gz UUDJQLSFHZVIDH-ZJUUUORDSA-N 0 0 186.251 1.286 10 30 ADEERN C[C@H]1C[C@](O)(CC=O)CC[C@H]1C 159391972 344143535 /nfs/dbraw/zinc/14/35/35/344143535.db2.gz UFEATTKLKHYVAR-KXUCPTDWSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@@H]1CC[C@@](O)(CC=O)C1 159394275 344143540 /nfs/dbraw/zinc/14/35/40/344143540.db2.gz QFEDILQFQRQTQF-HTQZYQBOSA-N 0 0 142.198 1.127 10 30 ADEERN C[C@@H]1CCC[C@@](O)(CC=O)[C@@H]1C 159398722 344143542 /nfs/dbraw/zinc/14/35/42/344143542.db2.gz WYZXTNACFYOYKL-OPRDCNLKSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@H]1CCC[C@@](O)(CC=O)CC1 159396378 344143545 /nfs/dbraw/zinc/14/35/45/344143545.db2.gz INMPBHOWSIJLQH-UWVGGRQHSA-N 0 0 170.252 1.907 10 30 ADEERN O=CC[C@@H](O)c1ccc2c(c1)CCO2 159375401 344143553 /nfs/dbraw/zinc/14/35/53/344143553.db2.gz SJPOWBQNWGQSRP-SNVBAGLBSA-N 0 0 192.214 1.244 10 30 ADEERN C[C@H]1CCC[C@](O)(CC=O)CC1 159396142 344143559 /nfs/dbraw/zinc/14/35/59/344143559.db2.gz INMPBHOWSIJLQH-VHSXEESVSA-N 0 0 170.252 1.907 10 30 ADEERN C[C@@H]1CC[C@](O)(CC=O)C1 159394063 344143576 /nfs/dbraw/zinc/14/35/76/344143576.db2.gz QFEDILQFQRQTQF-SFYZADRCSA-N 0 0 142.198 1.127 10 30 ADEERN C[C@@H]1CCC[C@@]1(O)CC=O 159398175 344143603 /nfs/dbraw/zinc/14/36/03/344143603.db2.gz BEJORGUYQKFFCW-HTQZYQBOSA-N 0 0 142.198 1.127 10 30 ADEERN CC[C@]1(C)C[C@@](O)(CC=O)CCO1 159387950 344143612 /nfs/dbraw/zinc/14/36/12/344143612.db2.gz UUDJQLSFHZVIDH-NXEZZACHSA-N 0 0 186.251 1.286 10 30 ADEERN CC1(C)CCC[C@](O)(CC=O)C1 159390909 344143616 /nfs/dbraw/zinc/14/36/16/344143616.db2.gz QVEGZHKRMZCPBF-JTQLQIEISA-N 0 0 170.252 1.907 10 30 ADEERN CC1(C)CCCC[C@@]1(O)CC=O 159407803 344144018 /nfs/dbraw/zinc/14/40/18/344144018.db2.gz FVFRBYNPRZHKFH-SNVBAGLBSA-N 0 0 170.252 1.907 10 30 ADEERN C[C@@](O)(CC=O)c1ccc(C#N)cc1 159417031 344143861 /nfs/dbraw/zinc/14/38/61/344143861.db2.gz LRBVJQLJDPTHND-LLVKDONJSA-N 0 0 189.214 1.355 10 30 ADEERN O=CC[C@@]1(O)CCC[C@@H](C2CC2)C1 159401342 344143868 /nfs/dbraw/zinc/14/38/68/344143868.db2.gz OAYCQEKTYDTWJK-MNOVXSKESA-N 0 0 182.263 1.907 10 30 ADEERN O=CC[C@@]1(O)CCC[C@H](C2CC2)C1 159401231 344143898 /nfs/dbraw/zinc/14/38/98/344143898.db2.gz OAYCQEKTYDTWJK-QWRGUYRKSA-N 0 0 182.263 1.907 10 30 ADEERN O=CC[C@]1(O)CCC[C@H](C2CC2)C1 159400955 344143902 /nfs/dbraw/zinc/14/39/02/344143902.db2.gz OAYCQEKTYDTWJK-WDEREUQCSA-N 0 0 182.263 1.907 10 30 ADEERN C[C@](O)(CC=O)c1ccc(C#N)cc1 159417171 344143908 /nfs/dbraw/zinc/14/39/08/344143908.db2.gz LRBVJQLJDPTHND-NSHDSACASA-N 0 0 189.214 1.355 10 30 ADEERN CC1(C)CC[C@](O)(CC=O)C1 159411798 344143913 /nfs/dbraw/zinc/14/39/13/344143913.db2.gz NXDKCBOKJXMVFW-VIFPVBQESA-N 0 0 156.225 1.517 10 30 ADEERN CC[C@@H]1CC[C@](O)(CC=O)C1 159401471 344143933 /nfs/dbraw/zinc/14/39/33/344143933.db2.gz XVZPCKOFYPMURP-BDAKNGLRSA-N 0 0 156.225 1.517 10 30 ADEERN CC1(C)CCC[C@]1(O)CC=O 159407338 344143956 /nfs/dbraw/zinc/14/39/56/344143956.db2.gz VIQQYDDGXZAINO-VIFPVBQESA-N 0 0 156.225 1.517 10 30 ADEERN CC1(C)CCCC[C@]1(O)CC=O 159407655 344143960 /nfs/dbraw/zinc/14/39/60/344143960.db2.gz FVFRBYNPRZHKFH-JTQLQIEISA-N 0 0 170.252 1.907 10 30 ADEERN O=CC[C@]1(O)CCC[C@@H](C2CC2)C1 159401106 344143969 /nfs/dbraw/zinc/14/39/69/344143969.db2.gz OAYCQEKTYDTWJK-GHMZBOCLSA-N 0 0 182.263 1.907 10 30 ADEERN CC1([C@](C)(O)CC=O)CC1 159414677 344143972 /nfs/dbraw/zinc/14/39/72/344143972.db2.gz OAYYNYUESDQCMU-MRVPVSSYSA-N 0 0 142.198 1.127 10 30 ADEERN CC1(C)CC[C@@](O)(CC=O)C1 159411908 344143999 /nfs/dbraw/zinc/14/39/99/344143999.db2.gz NXDKCBOKJXMVFW-SECBINFHSA-N 0 0 156.225 1.517 10 30 ADEERN CC1(C)CCC[C@@]1(O)CC=O 159407482 344144001 /nfs/dbraw/zinc/14/40/01/344144001.db2.gz VIQQYDDGXZAINO-SECBINFHSA-N 0 0 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ADEERN CN[C@@H](C#N)c1nc(C)cs1 159552418 344147879 /nfs/dbraw/zinc/14/78/79/344147879.db2.gz ZFMYMDWRZWCKBN-LURJTMIESA-N 0 0 167.237 1.236 10 30 ADEERN CN[C@H](C#N)c1nc(C)cs1 159552264 344147940 /nfs/dbraw/zinc/14/79/40/344147940.db2.gz ZFMYMDWRZWCKBN-ZCFIWIBFSA-N 0 0 167.237 1.236 10 30 ADEERN C[C@H]1CC(OCC#N)C[C@H](C)O1 159563715 344148005 /nfs/dbraw/zinc/14/80/05/344148005.db2.gz JCLNYEIMBNWDMY-YUMQZZPRSA-N 0 0 169.224 1.483 10 30 ADEERN CC(C)=CC(=O)c1cnns1 161085004 344184608 /nfs/dbraw/zinc/18/46/08/344184608.db2.gz HFJLEETWIJRHMR-UHFFFAOYSA-N 0 0 168.221 1.687 10 30 ADEERN C=C(C)C(=O)c1ccnnc1 161114823 344184907 /nfs/dbraw/zinc/18/49/07/344184907.db2.gz GZAZOAVQLJZPOC-UHFFFAOYSA-N 0 0 148.165 1.235 10 30 ADEERN C[C@@H]1CC(OCC=O)C[C@@H](C)O1 159596680 344149030 /nfs/dbraw/zinc/14/90/30/344149030.db2.gz LTRXEDTVNAHZGK-HTQZYQBOSA-N 0 0 172.224 1.158 10 30 ADEERN C[C@H]1CC(OCC=O)C[C@H](C)O1 159596543 344149037 /nfs/dbraw/zinc/14/90/37/344149037.db2.gz LTRXEDTVNAHZGK-YUMQZZPRSA-N 0 0 172.224 1.158 10 30 ADEERN C#CC(C)(C)Nc1nccc(OC)n1 159588532 344149182 /nfs/dbraw/zinc/14/91/82/344149182.db2.gz XFHIKCCSBRSWCE-UHFFFAOYSA-N 0 0 191.234 1.309 10 30 ADEERN C#CCNc1nc(C)cc(OCC)n1 159587357 344149200 /nfs/dbraw/zinc/14/92/00/344149200.db2.gz IXTNSCPEEILJTB-UHFFFAOYSA-N 0 0 191.234 1.229 10 30 ADEERN C[C@H](C#N)N(C)Cc1cncs1 159618172 344149261 /nfs/dbraw/zinc/14/92/61/344149261.db2.gz LAVIKBJGNRTSGW-SSDOTTSWSA-N 0 0 181.264 1.487 10 30 ADEERN N#C[C@@H](N)c1cc(O)cc(F)c1 159627639 344149511 /nfs/dbraw/zinc/14/95/11/344149511.db2.gz QWJKOUAAYWZPGY-MRVPVSSYSA-N 0 0 166.155 1.055 10 30 ADEERN CN[C@@H](C#N)c1cc(O)cc(F)c1 159627924 344149518 /nfs/dbraw/zinc/14/95/18/344149518.db2.gz ZTRJOFDTFJMDNF-VIFPVBQESA-N 0 0 180.182 1.315 10 30 ADEERN CN[C@H](C#N)c1cc(O)cc(F)c1 159628051 344149618 /nfs/dbraw/zinc/14/96/18/344149618.db2.gz ZTRJOFDTFJMDNF-SECBINFHSA-N 0 0 180.182 1.315 10 30 ADEERN N#C[C@H](N)c1cc(O)cc(F)c1 159627793 344149624 /nfs/dbraw/zinc/14/96/24/344149624.db2.gz 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/nfs/dbraw/zinc/15/02/33/344150233.db2.gz QTYOFNZRIWVFLR-UHFFFAOYSA-N 0 0 166.249 1.946 10 30 ADEERN C#Cc1csc(NC2CC2)n1 159695694 344150286 /nfs/dbraw/zinc/15/02/86/344150286.db2.gz SLRYMAYVETXCRU-UHFFFAOYSA-N 0 0 164.233 1.699 10 30 ADEERN C#Cc1nc(CC#N)sc1C 159696984 344150304 /nfs/dbraw/zinc/15/03/04/344150304.db2.gz QINXLEFFMOAUGQ-UHFFFAOYSA-N 0 0 162.217 1.499 10 30 ADEERN C#Cc1nc(NC)sc1C 159694537 344150306 /nfs/dbraw/zinc/15/03/06/344150306.db2.gz RWRDMLHIIYMNCY-UHFFFAOYSA-N 0 0 152.222 1.475 10 30 ADEERN CCN[C@H](C#N)c1nccs1 161410068 344190680 /nfs/dbraw/zinc/19/06/80/344190680.db2.gz ROIHRBNQSGOMIU-ZCFIWIBFSA-N 0 0 167.237 1.317 10 30 ADEERN C#Cc1nc(NCC)sc1C 159694847 344150398 /nfs/dbraw/zinc/15/03/98/344150398.db2.gz KGPJEIKEGYHOTN-UHFFFAOYSA-N 0 0 166.249 1.865 10 30 ADEERN C#Cc1csc(C2([NH3+])CCCC2)n1 159701326 344150566 /nfs/dbraw/zinc/15/05/66/344150566.db2.gz VKCQBJFMLDKULF-UHFFFAOYSA-N 0 0 192.287 1.852 10 30 ADEERN C[C@@H](C#N)Oc1cc(F)cc(CO)c1 159712586 344150571 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159712707 344150646 /nfs/dbraw/zinc/15/06/46/344150646.db2.gz HJRZRFHESVUCDE-SSDOTTSWSA-N 0 0 195.193 1.609 10 30 ADEERN C#Cc1csc([C@](C)([NH3+])CC)n1 159700720 344150664 /nfs/dbraw/zinc/15/06/64/344150664.db2.gz KGQLXEBCZHGRDI-SECBINFHSA-N 0 0 180.276 1.708 10 30 ADEERN C#Cc1csc(C[NH2+]C2CC2)n1 159708338 344150684 /nfs/dbraw/zinc/15/06/84/344150684.db2.gz LKFSUQHLBHBQGE-UHFFFAOYSA-N 0 0 178.260 1.376 10 30 ADEERN C#Cc1nc(C2([NH3+])CCC2)sc1C 159711649 344150701 /nfs/dbraw/zinc/15/07/01/344150701.db2.gz OUWUXMNBTDVJBJ-UHFFFAOYSA-N 0 0 192.287 1.771 10 30 ADEERN C#Cc1csc([C@@H]2CCCC[NH2+]2)n1 159705836 344150708 /nfs/dbraw/zinc/15/07/08/344150708.db2.gz GFIZCHYYTWMBMW-VIFPVBQESA-N 0 0 192.287 1.939 10 30 ADEERN C#Cc1csc([C@@](C)([NH3+])CC)n1 159700579 344150717 /nfs/dbraw/zinc/15/07/17/344150717.db2.gz KGQLXEBCZHGRDI-VIFPVBQESA-N 0 0 180.276 1.708 10 30 ADEERN C#C[C@@H](C)NC(=O)c1ccccc1 159707384 344150730 /nfs/dbraw/zinc/15/07/30/344150730.db2.gz FCBCJYNPLXPVMB-SECBINFHSA-N 0 0 173.215 1.438 10 30 ADEERN C#Cc1csc([C@H]2CCC[NH2+]2)n1 159705395 344150759 /nfs/dbraw/zinc/15/07/59/344150759.db2.gz GMPLFHHRZFOHDS-MRVPVSSYSA-N 0 0 178.260 1.549 10 30 ADEERN C#Cc1nc(C[NH2+]C(C)C)sc1C 159708488 344150780 /nfs/dbraw/zinc/15/07/80/344150780.db2.gz VRKUWZGAFSRDHM-UHFFFAOYSA-N 0 0 194.303 1.931 10 30 ADEERN N#CCOc1cc(F)cc(CO)c1 159706074 344150799 /nfs/dbraw/zinc/15/07/99/344150799.db2.gz ZWJOHBLFEWOLQY-UHFFFAOYSA-N 0 0 181.166 1.220 10 30 ADEERN Cc1ncoc1-c1nc(C#N)c(N)o1 159711551 344150807 /nfs/dbraw/zinc/15/08/07/344150807.db2.gz RISYYTMUHYGUGB-UHFFFAOYSA-N 0 0 190.162 1.092 10 30 ADEERN C#Cc1csc(C[NH2+]CC)n1 159707773 344150844 /nfs/dbraw/zinc/15/08/44/344150844.db2.gz GWIXRVPIZHAZFD-UHFFFAOYSA-N 0 0 166.249 1.234 10 30 ADEERN C#Cc1csc([C@H]2CCCC[NH2+]2)n1 159705948 344150848 /nfs/dbraw/zinc/15/08/48/344150848.db2.gz GFIZCHYYTWMBMW-SECBINFHSA-N 0 0 192.287 1.939 10 30 ADEERN C#Cc1csc(-c2c[nH]nc2N)n1 159713895 344150882 /nfs/dbraw/zinc/15/08/82/344150882.db2.gz UYTJLKJEXWNKJC-UHFFFAOYSA-N 0 0 190.231 1.097 10 30 ADEERN C#Cc1nc(C[NH2+]C2CC2)sc1C 159708200 344150899 /nfs/dbraw/zinc/15/08/99/344150899.db2.gz RTLWDHRNBUCQGN-UHFFFAOYSA-N 0 0 192.287 1.685 10 30 ADEERN C#Cc1nc(-c2nc[nH]n2)sc1C 159726321 344150990 /nfs/dbraw/zinc/15/09/90/344150990.db2.gz QXLCUKWFNWSBBX-UHFFFAOYSA-N 0 0 190.231 1.218 10 30 ADEERN C#Cc1nc2ccccn2c1C 159730538 344150996 /nfs/dbraw/zinc/15/09/96/344150996.db2.gz LGLZEVDJZVVFOD-UHFFFAOYSA-N 0 0 156.188 1.624 10 30 ADEERN C#Cc1nc2ccc(N)cn2c1C 159728282 344151017 /nfs/dbraw/zinc/15/10/17/344151017.db2.gz FTFBUMLIMAMVME-UHFFFAOYSA-N 0 0 171.203 1.206 10 30 ADEERN C#Cc1cn2c(C)cccc2n1 159732627 344151049 /nfs/dbraw/zinc/15/10/49/344151049.db2.gz NURWQMVEUOLQIK-UHFFFAOYSA-N 0 0 156.188 1.624 10 30 ADEERN C#Cc1nc2cccc(C)n2c1C 159732755 344151055 /nfs/dbraw/zinc/15/10/55/344151055.db2.gz RKDFHNHQYAIXFS-UHFFFAOYSA-N 0 0 170.215 1.932 10 30 ADEERN C#Cc1cn2cccc(C)c2n1 159733848 344151058 /nfs/dbraw/zinc/15/10/58/344151058.db2.gz VPEHLQLCXDJKKB-UHFFFAOYSA-N 0 0 156.188 1.624 10 30 ADEERN C#Cc1nc2c(OC)cccn2c1C 159735162 344151088 /nfs/dbraw/zinc/15/10/88/344151088.db2.gz NCFYJPNRMLYHGQ-UHFFFAOYSA-N 0 0 186.214 1.633 10 30 ADEERN C#Cc1nc2ncccn2c1C 159731450 344151104 /nfs/dbraw/zinc/15/11/04/344151104.db2.gz PLHMWFUWGIXLAR-UHFFFAOYSA-N 0 0 157.176 1.019 10 30 ADEERN C#Cc1nc2nc(C)cc(C)n2c1C 159734292 344151110 /nfs/dbraw/zinc/15/11/10/344151110.db2.gz OMNKOKDQSFKYQR-UHFFFAOYSA-N 0 0 185.230 1.636 10 30 ADEERN C=C[C@H](C)n1ccc(=O)[nH]c1=S 159722072 344151113 /nfs/dbraw/zinc/15/11/13/344151113.db2.gz UZTUUGKZYDAIDQ-LURJTMIESA-N 0 0 182.248 1.279 10 30 ADEERN C#Cc1csc(C(C)=O)n1 159727862 344151170 /nfs/dbraw/zinc/15/11/70/344151170.db2.gz LLYLILSZPJUQHG-UHFFFAOYSA-N 0 0 151.190 1.327 10 30 ADEERN C#Cc1csc([C@@H](C)O)n1 159727724 344151191 /nfs/dbraw/zinc/15/11/91/344151191.db2.gz BXJBUNHBXPLCRO-RXMQYKEDSA-N 0 0 153.206 1.178 10 30 ADEERN C#Cc1nc2scc(C)n2c1C 159731146 344151200 /nfs/dbraw/zinc/15/12/00/344151200.db2.gz LIPUSZGPRXDYML-UHFFFAOYSA-N 0 0 176.244 1.994 10 30 ADEERN C#Cc1csc([C@H](C)O)n1 159727578 344151217 /nfs/dbraw/zinc/15/12/17/344151217.db2.gz BXJBUNHBXPLCRO-YFKPBYRVSA-N 0 0 153.206 1.178 10 30 ADEERN C#Cc1nc(C=O)sc1C 159725292 344151219 /nfs/dbraw/zinc/15/12/19/344151219.db2.gz LRGOKQJDUBAQLT-UHFFFAOYSA-N 0 0 151.190 1.245 10 30 ADEERN C#Cc1nc2c(C)cc(N)cn2c1C 159728549 344151235 /nfs/dbraw/zinc/15/12/35/344151235.db2.gz IYGYPLCOSHPXFM-UHFFFAOYSA-N 0 0 185.230 1.515 10 30 ADEERN C#Cc1nc(C(=O)OCC)sc1C 159718310 344151320 /nfs/dbraw/zinc/15/13/20/344151320.db2.gz SFPJWRDTVTTWCW-UHFFFAOYSA-N 0 0 195.243 1.610 10 30 ADEERN C#Cc1nc(C(C)=O)sc1C 159728014 344151325 /nfs/dbraw/zinc/15/13/25/344151325.db2.gz IFDAPSAKUDBZCM-UHFFFAOYSA-N 0 0 165.217 1.635 10 30 ADEERN C#Cc1cn2cc(N)cc(C)c2n1 159728411 344151334 /nfs/dbraw/zinc/15/13/34/344151334.db2.gz AENHKVDFVAERFM-UHFFFAOYSA-N 0 0 171.203 1.206 10 30 ADEERN C#Cc1cn2cc(F)ccc2n1 159734443 344151345 /nfs/dbraw/zinc/15/13/45/344151345.db2.gz NMWKISMJFCINOE-UHFFFAOYSA-N 0 0 160.151 1.455 10 30 ADEERN C#Cc1nc([C@H](C)O)sc1C 159727426 344151349 /nfs/dbraw/zinc/15/13/49/344151349.db2.gz GMDRYGUFHIBMHN-YFKPBYRVSA-N 0 0 167.233 1.486 10 30 ADEERN C#Cc1csc(=S)[nH]1 159728842 344151363 /nfs/dbraw/zinc/15/13/63/344151363.db2.gz JAUDYJHSMVZGEO-UHFFFAOYSA-N 0 0 141.220 1.413 10 30 ADEERN C#Cc1cn2ccc(C)cc2n1 159733550 344151387 /nfs/dbraw/zinc/15/13/87/344151387.db2.gz HWLWEHMPAZOMGP-UHFFFAOYSA-N 0 0 156.188 1.624 10 30 ADEERN C#Cc1nc2ccc(C)cn2c1C 159732334 344151399 /nfs/dbraw/zinc/15/13/99/344151399.db2.gz XCUZXXXGEZKGBN-UHFFFAOYSA-N 0 0 170.215 1.932 10 30 ADEERN C#CC1=NC(=S)SC1C 159728694 344151413 /nfs/dbraw/zinc/15/14/13/344151413.db2.gz DHSSIAGWZVTJTL-UHFFFAOYSA-N 0 0 155.247 1.722 10 30 ADEERN C#Cc1nc([C@@H](C)O)sc1C 159727279 344151422 /nfs/dbraw/zinc/15/14/22/344151422.db2.gz GMDRYGUFHIBMHN-RXMQYKEDSA-N 0 0 167.233 1.486 10 30 ADEERN C=CC(=O)C[C@@H]1CCCCO1 159778608 344152133 /nfs/dbraw/zinc/15/21/33/344152133.db2.gz LVLFEXSCKZAKSR-VIFPVBQESA-N 0 0 154.209 1.701 10 30 ADEERN O/N=C/c1cc(O)cc(F)c1 159784985 344152189 /nfs/dbraw/zinc/15/21/89/344152189.db2.gz PSEWAJAXBPLCMC-RUDMXATFSA-N 0 0 155.128 1.339 10 30 ADEERN C=CC(=O)C[C@H]1CCCCO1 159778729 344152194 /nfs/dbraw/zinc/15/21/94/344152194.db2.gz LVLFEXSCKZAKSR-SECBINFHSA-N 0 0 154.209 1.701 10 30 ADEERN COc1cc(C)c(C#CCO)cc1C 159791224 344152218 /nfs/dbraw/zinc/15/22/18/344152218.db2.gz UQAWYQWDUAGRQE-UHFFFAOYSA-N 0 0 190.242 1.656 10 30 ADEERN C=C[C@H](O)c1cccc2c1NCC2 159798613 344152239 /nfs/dbraw/zinc/15/22/39/344152239.db2.gz PATZBDIWFPUIOR-JTQLQIEISA-N 0 0 175.231 1.874 10 30 ADEERN C=C[C@@H](O)c1cccc2c1NCC2 159798743 344152243 /nfs/dbraw/zinc/15/22/43/344152243.db2.gz PATZBDIWFPUIOR-SNVBAGLBSA-N 0 0 175.231 1.874 10 30 ADEERN CC(=O)[C@@](C)(C#N)Cc1cncs1 159809101 344152614 /nfs/dbraw/zinc/15/26/14/344152614.db2.gz UKGYYQHGFCQDTN-SECBINFHSA-N 0 0 194.259 1.804 10 30 ADEERN CC(=O)[C@](C)(C#N)Cc1cncs1 159809006 344152656 /nfs/dbraw/zinc/15/26/56/344152656.db2.gz UKGYYQHGFCQDTN-VIFPVBQESA-N 0 0 194.259 1.804 10 30 ADEERN COc1cc(C#N)c(N)cc1F 159846831 344153081 /nfs/dbraw/zinc/15/30/81/344153081.db2.gz XLMZVLIGYAMBTF-UHFFFAOYSA-N 0 0 166.155 1.288 10 30 ADEERN CCOc1cc(C#N)c(N)cc1F 159846979 344153174 /nfs/dbraw/zinc/15/31/74/344153174.db2.gz ULVAYBMXYWRIME-UHFFFAOYSA-N 0 0 180.182 1.678 10 30 ADEERN C=CCCc1cnc(N)s1 159875986 344153483 /nfs/dbraw/zinc/15/34/83/344153483.db2.gz XBAUCVUTGXHMEO-UHFFFAOYSA-N 0 0 154.238 1.844 10 30 ADEERN C=CCN(CC=C)c1ccc(N)nn1 159879157 344153582 /nfs/dbraw/zinc/15/35/82/344153582.db2.gz FWOVBGAMKDCHIV-UHFFFAOYSA-N 0 0 190.250 1.237 10 30 ADEERN C#CCCc1cnc(N)s1 159879912 344153664 /nfs/dbraw/zinc/15/36/64/344153664.db2.gz QIMAWJALBWKBMT-UHFFFAOYSA-N 0 0 152.222 1.291 10 30 ADEERN C#CCC[C@H](O)c1snnc1C 159901405 344153887 /nfs/dbraw/zinc/15/38/87/344153887.db2.gz LMDCEMZQIOIHAP-ZETCQYMHSA-N 0 0 182.248 1.293 10 30 ADEERN C#CCC[C@@H](O)c1snnc1C 159901297 344153973 /nfs/dbraw/zinc/15/39/73/344153973.db2.gz LMDCEMZQIOIHAP-SSDOTTSWSA-N 0 0 182.248 1.293 10 30 ADEERN C#CCC[C@H](O)c1scnc1C 159906535 344154018 /nfs/dbraw/zinc/15/40/18/344154018.db2.gz CGPHTRHZSCPSKW-QMMMGPOBSA-N 0 0 181.260 1.898 10 30 ADEERN C#CCC[C@@H](O)c1scnc1C 159906405 344154063 /nfs/dbraw/zinc/15/40/63/344154063.db2.gz CGPHTRHZSCPSKW-MRVPVSSYSA-N 0 0 181.260 1.898 10 30 ADEERN C=C(C)Cc1cnc(N)s1 159886039 344154066 /nfs/dbraw/zinc/15/40/66/344154066.db2.gz UOPRPAVCNLAERQ-UHFFFAOYSA-N 0 0 154.238 1.844 10 30 ADEERN C#CCC[C@@H](O)c1cncc(F)c1 159928357 344154462 /nfs/dbraw/zinc/15/44/62/344154462.db2.gz BMZACNLRAFKENO-SNVBAGLBSA-N 0 0 179.194 1.668 10 30 ADEERN Cc1ccoc1CC=O 159937212 344154411 /nfs/dbraw/zinc/15/44/11/344154411.db2.gz KCMZJQMCTAHDKT-UHFFFAOYSA-N 0 0 124.139 1.329 10 30 ADEERN C#CCC[C@H](O)[C@H]1CCSC1 159921795 344154477 /nfs/dbraw/zinc/15/44/77/344154477.db2.gz FCQOXRUELUTZFE-IUCAKERBSA-N 0 0 170.277 1.514 10 30 ADEERN C#CCC[C@H](O)c1cncc(F)c1 159928216 344154532 /nfs/dbraw/zinc/15/45/32/344154532.db2.gz BMZACNLRAFKENO-JTQLQIEISA-N 0 0 179.194 1.668 10 30 ADEERN C#CCC[C@@H](O)[C@@H]1CCSC1 159921667 344154650 /nfs/dbraw/zinc/15/46/50/344154650.db2.gz FCQOXRUELUTZFE-RKDXNWHRSA-N 0 0 170.277 1.514 10 30 ADEERN C#CCC[C@@H](O)[C@H]1CCSC1 159921924 344154674 /nfs/dbraw/zinc/15/46/74/344154674.db2.gz FCQOXRUELUTZFE-DTWKUNHWSA-N 0 0 170.277 1.514 10 30 ADEERN C#CCC[C@H](O)[C@@H]1CCSC1 159921534 344154687 /nfs/dbraw/zinc/15/46/87/344154687.db2.gz FCQOXRUELUTZFE-BDAKNGLRSA-N 0 0 170.277 1.514 10 30 ADEERN N#Cc1cccc(-n2[nH]ccc2=O)c1 159941637 344155120 /nfs/dbraw/zinc/15/51/20/344155120.db2.gz OZPXAPGCSNYULG-UHFFFAOYSA-N 0 0 185.186 1.450 10 30 ADEERN N#Cc1cccc(-n2[nH]ccc2=O)c1 159941447 344155123 /nfs/dbraw/zinc/15/51/23/344155123.db2.gz IFRJKGKNNULSKQ-UHFFFAOYSA-N 0 0 185.186 1.281 10 30 ADEERN N#Cc1ccc(-n2[nH]ccc2=O)cc1 159940387 344155138 /nfs/dbraw/zinc/15/51/38/344155138.db2.gz TZNXIHCQFAMDHQ-UHFFFAOYSA-N 0 0 185.186 1.281 10 30 ADEERN C=C(Cl)CNc1ccc(N)nn1 159967601 344155453 /nfs/dbraw/zinc/15/54/53/344155453.db2.gz LTWIKQUHCQEQSS-UHFFFAOYSA-N 0 0 184.630 1.223 10 30 ADEERN C=C[C@H](C)Nc1ccc(N)nn1 159972053 344155556 /nfs/dbraw/zinc/15/55/56/344155556.db2.gz ZTIXBHVMPJWXJG-LURJTMIESA-N 0 0 164.212 1.045 10 30 ADEERN CCC(=O)C1=COCCC1 160007057 344156396 /nfs/dbraw/zinc/15/63/96/344156396.db2.gz UFKSGBRUWCKUTB-UHFFFAOYSA-N 0 0 140.182 1.660 10 30 ADEERN O=C(C1=COCCC1)[C@@H]1CCCO1 160017741 344156413 /nfs/dbraw/zinc/15/64/13/344156413.db2.gz XVIUULGWCODYKR-VIFPVBQESA-N 0 0 182.219 1.429 10 30 ADEERN CC(C)C(=O)C1=COCCC1 160006508 344156425 /nfs/dbraw/zinc/15/64/25/344156425.db2.gz KEZBIYSIQFIEHR-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN O=C(C1=COCCC1)c1cnccn1 160007936 344156554 /nfs/dbraw/zinc/15/65/54/344156554.db2.gz VIGSHYWPKLKIRB-UHFFFAOYSA-N 0 0 190.202 1.354 10 30 ADEERN CSCC(=O)C1=COCCC1 160012019 344156562 /nfs/dbraw/zinc/15/65/62/344156562.db2.gz QMXCCPPLRWJFKN-UHFFFAOYSA-N 0 0 172.249 1.613 10 30 ADEERN O=C(C[C@@H]1CCCO1)C1=COCCC1 160006064 344156604 /nfs/dbraw/zinc/15/66/04/344156604.db2.gz LDNJDLVWPAOXIF-JTQLQIEISA-N 0 0 196.246 1.819 10 30 ADEERN O=C(C1=COCCC1)C1CCOCC1 160018143 344156615 /nfs/dbraw/zinc/15/66/15/344156615.db2.gz CLLCSZBNUJUQOY-UHFFFAOYSA-N 0 0 196.246 1.676 10 30 ADEERN O=C(C1=COCCC1)c1ccccn1 160004712 344156644 /nfs/dbraw/zinc/15/66/44/344156644.db2.gz ZXINWPFNHCOKNN-UHFFFAOYSA-N 0 0 189.214 1.959 10 30 ADEERN O=C(C1=COCCC1)c1ncccn1 160008074 344156672 /nfs/dbraw/zinc/15/66/72/344156672.db2.gz CAXLCMWUFWVCII-UHFFFAOYSA-N 0 0 190.202 1.354 10 30 ADEERN O=C(C[C@H]1CCCO1)C1=COCCC1 160005935 344156723 /nfs/dbraw/zinc/15/67/23/344156723.db2.gz LDNJDLVWPAOXIF-SNVBAGLBSA-N 0 0 196.246 1.819 10 30 ADEERN O=C(C1=COCCC1)[C@H]1CCOC1 160018014 344156798 /nfs/dbraw/zinc/15/67/98/344156798.db2.gz DJRGLTZKPIETRX-VIFPVBQESA-N 0 0 182.219 1.286 10 30 ADEERN O=C(C1=COCCC1)c1ccncn1 160013710 344156867 /nfs/dbraw/zinc/15/68/67/344156867.db2.gz MTYSMTUNZPUWSM-UHFFFAOYSA-N 0 0 190.202 1.354 10 30 ADEERN O=C(C1=COCCC1)[C@@H]1CCOC1 160017882 344156885 /nfs/dbraw/zinc/15/68/85/344156885.db2.gz DJRGLTZKPIETRX-SECBINFHSA-N 0 0 182.219 1.286 10 30 ADEERN O=C(C1=COCCC1)[C@H]1CCCO1 160017629 344156896 /nfs/dbraw/zinc/15/68/96/344156896.db2.gz XVIUULGWCODYKR-SECBINFHSA-N 0 0 182.219 1.429 10 30 ADEERN COC(C)(C)C(=O)C1=COCCC1 160022862 344156994 /nfs/dbraw/zinc/15/69/94/344156994.db2.gz VKXBSVDTYDIVHQ-UHFFFAOYSA-N 0 0 184.235 1.675 10 30 ADEERN CO[C@@H](C)C(=O)C1=COCCC1 160023609 344156999 /nfs/dbraw/zinc/15/69/99/344156999.db2.gz DFJADTDGJWZJCT-ZETCQYMHSA-N 0 0 170.208 1.285 10 30 ADEERN O=C(C1=COCCC1)c1ncc[nH]1 160026280 344157002 /nfs/dbraw/zinc/15/70/02/344157002.db2.gz GPOOZRVBAJNHEA-UHFFFAOYSA-N 0 0 178.191 1.287 10 30 ADEERN Cn1ccnc1C(=O)C1=COCCC1 160029028 344157025 /nfs/dbraw/zinc/15/70/25/344157025.db2.gz BMCWDTPBTQBQAD-UHFFFAOYSA-N 0 0 192.218 1.297 10 30 ADEERN CO[C@H](C)C(=O)C1=COCCC1 160023728 344157089 /nfs/dbraw/zinc/15/70/89/344157089.db2.gz DFJADTDGJWZJCT-SSDOTTSWSA-N 0 0 170.208 1.285 10 30 ADEERN Cn1cncc1C(=O)C1=COCCC1 160031898 344157170 /nfs/dbraw/zinc/15/71/70/344157170.db2.gz DWAQMWQYOBILCY-UHFFFAOYSA-N 0 0 192.218 1.297 10 30 ADEERN O=C(C[C@@H]1CCOC1)C1=COCCC1 160032311 344157251 /nfs/dbraw/zinc/15/72/51/344157251.db2.gz XPUPHMBDSIGQAX-VIFPVBQESA-N 0 0 196.246 1.676 10 30 ADEERN O=C(C[C@H]1CCOC1)C1=COCCC1 160032438 344157326 /nfs/dbraw/zinc/15/73/26/344157326.db2.gz XPUPHMBDSIGQAX-SECBINFHSA-N 0 0 196.246 1.676 10 30 ADEERN C#C[C@H](C)Nc1nnc(C)s1 160058737 344157503 /nfs/dbraw/zinc/15/75/03/344157503.db2.gz VRNGIHFCGROTHD-YFKPBYRVSA-N 0 0 167.237 1.280 10 30 ADEERN C#C[C@@H](C)Nc1nnc(C)s1 160058860 344157523 /nfs/dbraw/zinc/15/75/23/344157523.db2.gz VRNGIHFCGROTHD-RXMQYKEDSA-N 0 0 167.237 1.280 10 30 ADEERN C#C[C@@H](C)Nc1cnccc1C#N 160056896 344157704 /nfs/dbraw/zinc/15/77/04/344157704.db2.gz PJPDKVHVTQKXGJ-MRVPVSSYSA-N 0 0 171.203 1.387 10 30 ADEERN C#C[C@H](C)Nc1cnccc1C#N 160056766 344157706 /nfs/dbraw/zinc/15/77/06/344157706.db2.gz PJPDKVHVTQKXGJ-QMMMGPOBSA-N 0 0 171.203 1.387 10 30 ADEERN C=C(C)CCN(C)CC(=O)OCC 160081935 344158097 /nfs/dbraw/zinc/15/80/97/344158097.db2.gz BNDMWCJZINKJHD-UHFFFAOYSA-N 0 0 185.267 1.448 10 30 ADEERN C#CCCC(=O)c1cnn(C)c1C 160131538 344158536 /nfs/dbraw/zinc/15/85/36/344158536.db2.gz OZGUFTURUFKJLV-UHFFFAOYSA-N 0 0 176.219 1.325 10 30 ADEERN C#CCCC(=O)[C@H]1CCSC1 160115892 344158577 /nfs/dbraw/zinc/15/85/77/344158577.db2.gz XSUOJPBDDKKUTH-QMMMGPOBSA-N 0 0 168.261 1.722 10 30 ADEERN C#CCCC(=O)c1snnc1C 160120462 344158634 /nfs/dbraw/zinc/15/86/34/344158634.db2.gz WFYFSLWNDBQRQX-UHFFFAOYSA-N 0 0 180.232 1.443 10 30 ADEERN C#CCCC(=O)CCSC 160136306 344158661 /nfs/dbraw/zinc/15/86/61/344158661.db2.gz HMRXWTYBGKIWFR-UHFFFAOYSA-N 0 0 156.250 1.722 10 30 ADEERN C#CCCC(=O)c1cc(C)nnc1C 160122905 344158670 /nfs/dbraw/zinc/15/86/70/344158670.db2.gz SJPHCBUOJZTIDX-UHFFFAOYSA-N 0 0 188.230 1.690 10 30 ADEERN C#CCCC(=O)c1csnn1 160136869 344158711 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344161602 /nfs/dbraw/zinc/16/16/02/344161602.db2.gz RZMRLWZUAFCVSL-SECBINFHSA-N 0 0 179.223 1.194 10 30 ADEERN O=C1C=C(Sc2nc[nH]n2)CC1 160270550 344161618 /nfs/dbraw/zinc/16/16/18/344161618.db2.gz IMCAXGXTASJGON-UHFFFAOYSA-N 0 0 181.220 1.144 10 30 ADEERN CCc1nn(C)cc1[C@H](O)[C@H](C)C#N 160267719 344161646 /nfs/dbraw/zinc/16/16/46/344161646.db2.gz CHBSDUJMUYNEJU-GMSGAONNSA-N 0 0 193.250 1.176 10 30 ADEERN O=C1C=C(Sc2nncs2)CC1 160273036 344161665 /nfs/dbraw/zinc/16/16/65/344161665.db2.gz ZUTDAYSVGNXWBZ-UHFFFAOYSA-N 0 0 198.272 1.877 10 30 ADEERN CCc1nn(C)cc1[C@H](O)[C@@H](C)C#N 160267485 344161762 /nfs/dbraw/zinc/16/17/62/344161762.db2.gz CHBSDUJMUYNEJU-OIBJUYFYSA-N 0 0 193.250 1.176 10 30 ADEERN O=C1C=C(Sc2ccncn2)CC1 160280853 344161773 /nfs/dbraw/zinc/16/17/73/344161773.db2.gz QUGAFXWRUAGRKQ-UHFFFAOYSA-N 0 0 192.243 1.816 10 30 ADEERN O=C1C=C(NC[C@@H]2CCCO2)CC1 160293272 344161923 /nfs/dbraw/zinc/16/19/23/344161923.db2.gz RRXZTDRZMQYHQY-JTQLQIEISA-N 0 0 181.235 1.002 10 30 ADEERN 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195.262 1.126 10 30 ADEERN O=C1C=C(NCC2CCC2)CC1 160295455 344162166 /nfs/dbraw/zinc/16/21/66/344162166.db2.gz GBHKFXZWDAACRL-UHFFFAOYSA-N 0 0 165.236 1.623 10 30 ADEERN CC(C)CNC1=CC(=O)CC1 160285873 344162175 /nfs/dbraw/zinc/16/21/75/344162175.db2.gz YPEUSCNUAMWMMP-UHFFFAOYSA-N 0 0 153.225 1.479 10 30 ADEERN C=C(C)CNc1ncncc1N 160293844 344162181 /nfs/dbraw/zinc/16/21/81/344162181.db2.gz JDUFWLTZNKMGOO-UHFFFAOYSA-N 0 0 164.212 1.047 10 30 ADEERN C[C@H](NC1=CC(=O)CC1)[C@@H]1CCCO1 160299674 344162188 /nfs/dbraw/zinc/16/21/88/344162188.db2.gz ZLJRADPCPLPQEC-KWQFWETISA-N 0 0 195.262 1.390 10 30 ADEERN O=C1C=C(NC2CCCC2)CC1 160286012 344162216 /nfs/dbraw/zinc/16/22/16/344162216.db2.gz MYSUTNADJRVBHC-UHFFFAOYSA-N 0 0 165.236 1.765 10 30 ADEERN O=C1C=C(NCc2ccco2)CC1 160285576 344162227 /nfs/dbraw/zinc/16/22/27/344162227.db2.gz BVTWDQZVFVFTRH-UHFFFAOYSA-N 0 0 177.203 1.616 10 30 ADEERN C[C@@H](CO)SC1=CC(=O)CC1 160284722 344162257 /nfs/dbraw/zinc/16/22/57/344162257.db2.gz UPBKATGTIXVBOM-LURJTMIESA-N 0 0 172.249 1.347 10 30 ADEERN CC(C)[C@H](C)NC1=CC(=O)CC1 160294754 344162275 /nfs/dbraw/zinc/16/22/75/344162275.db2.gz FXXKFMBOVPRKHY-QMMMGPOBSA-N 0 0 167.252 1.867 10 30 ADEERN O=C1C=C(NCC2CC2)CC1 160286587 344162282 /nfs/dbraw/zinc/16/22/82/344162282.db2.gz SXBONDATICUIQN-UHFFFAOYSA-N 0 0 151.209 1.233 10 30 ADEERN CC(C)[C@@H](C)NC1=CC(=O)CC1 160294624 344162308 /nfs/dbraw/zinc/16/23/08/344162308.db2.gz FXXKFMBOVPRKHY-MRVPVSSYSA-N 0 0 167.252 1.867 10 30 ADEERN C[C@@H](NC1=CC(=O)CC1)C1CC1 160299550 344162340 /nfs/dbraw/zinc/16/23/40/344162340.db2.gz JEEZCWVIHFIJES-SSDOTTSWSA-N 0 0 165.236 1.621 10 30 ADEERN O=C1C=C(NCc2nccs2)CC1 160315333 344162503 /nfs/dbraw/zinc/16/25/03/344162503.db2.gz JYVNFZKMWUYKFC-UHFFFAOYSA-N 0 0 194.259 1.480 10 30 ADEERN Cn1cc(NC2=CC(=O)CC2)cn1 160300843 344162557 /nfs/dbraw/zinc/16/25/57/344162557.db2.gz PJSHMUSQPSDABG-UHFFFAOYSA-N 0 0 177.207 1.079 10 30 ADEERN C=C(C)CNC(=O)/C=C/C 160323444 344162806 /nfs/dbraw/zinc/16/28/06/344162806.db2.gz ZJXKSKKYVXDZKG-SNAWJCMRSA-N 0 0 139.198 1.255 10 30 ADEERN O=C1C=C(N[C@H]2CCCC[C@@H]2O)CC1 160338257 344162784 /nfs/dbraw/zinc/16/27/84/344162784.db2.gz YONXSUQFKIDVQG-QWRGUYRKSA-N 0 0 195.262 1.126 10 30 ADEERN O=C1C=C(NC[C@@H]2CCCCO2)CC1 160328969 344162891 /nfs/dbraw/zinc/16/28/91/344162891.db2.gz MNFXBZDQTJWFAO-NSHDSACASA-N 0 0 195.262 1.392 10 30 ADEERN O=C1C=C(NC2CCC2)CC1 160338514 344162923 /nfs/dbraw/zinc/16/29/23/344162923.db2.gz MKGMSGPPOMXGAJ-UHFFFAOYSA-N 0 0 151.209 1.375 10 30 ADEERN CC1(C)C[C@H]1NC1=CC(=O)CC1 160334481 344162949 /nfs/dbraw/zinc/16/29/49/344162949.db2.gz WBHHXXCTRNXNON-SECBINFHSA-N 0 0 165.236 1.621 10 30 ADEERN C[C@@H](NC1=CC(=O)CC1)[C@H]1CCCO1 160300043 344162953 /nfs/dbraw/zinc/16/29/53/344162953.db2.gz ZLJRADPCPLPQEC-LDYMZIIASA-N 0 0 195.262 1.390 10 30 ADEERN C[C@H](N[C@H](C)C#N)C(C)(C)C 162749456 344213154 /nfs/dbraw/zinc/21/31/54/344213154.db2.gz JUUJZIXAJQWYPJ-SFYZADRCSA-N 0 0 154.257 1.923 10 30 ADEERN O=C1C=C(N[C@@H]2CCCC[C@@H]2O)CC1 160338055 344162976 /nfs/dbraw/zinc/16/29/76/344162976.db2.gz YONXSUQFKIDVQG-MNOVXSKESA-N 0 0 195.262 1.126 10 30 ADEERN C[C@H](NC1=CC(=O)CC1)[C@H]1CCCO1 160299915 344162979 /nfs/dbraw/zinc/16/29/79/344162979.db2.gz ZLJRADPCPLPQEC-GZMMTYOYSA-N 0 0 195.262 1.390 10 30 ADEERN O=C1C=C(N[C@@H]2CCCOC2)CC1 160347244 344163196 /nfs/dbraw/zinc/16/31/96/344163196.db2.gz ALJRPLPPULLXBQ-SECBINFHSA-N 0 0 181.235 1.002 10 30 ADEERN C[C@@H]1C[C@H]1NC1=CC(=O)CC1 160338905 344163200 /nfs/dbraw/zinc/16/32/00/344163200.db2.gz CZOADPPOFGVULP-HZGVNTEJSA-N 0 0 151.209 1.231 10 30 ADEERN C[C@H]1C[C@H]1NC1=CC(=O)CC1 160339019 344163203 /nfs/dbraw/zinc/16/32/03/344163203.db2.gz CZOADPPOFGVULP-IMTBSYHQSA-N 0 0 151.209 1.231 10 30 ADEERN C=C(C)CN[C@@H](C)C#N 160360468 344163207 /nfs/dbraw/zinc/16/32/07/344163207.db2.gz ZRQZSFNUHDZFDC-ZETCQYMHSA-N 0 0 124.187 1.064 10 30 ADEERN O=C1C=C(N[C@H]2CC=CCC2)CC1 160365429 344163216 /nfs/dbraw/zinc/16/32/16/344163216.db2.gz HQKNSMQWQGWGOV-VIFPVBQESA-N 0 0 177.247 1.932 10 30 ADEERN O=C1C=C(N[C@H]2CCCOC2)CC1 160347116 344163250 /nfs/dbraw/zinc/16/32/50/344163250.db2.gz ALJRPLPPULLXBQ-VIFPVBQESA-N 0 0 181.235 1.002 10 30 ADEERN C=C(C)CN[C@H](C)C#N 160360587 344163278 /nfs/dbraw/zinc/16/32/78/344163278.db2.gz ZRQZSFNUHDZFDC-SSDOTTSWSA-N 0 0 124.187 1.064 10 30 ADEERN O=C1C=C(NCC2(O)CCCC2)CC1 160362685 344163317 /nfs/dbraw/zinc/16/33/17/344163317.db2.gz HJADQYVRBBIKQX-UHFFFAOYSA-N 0 0 195.262 1.128 10 30 ADEERN O=C1C=C(NC2(CO)CCCC2)CC1 160339960 344163348 /nfs/dbraw/zinc/16/33/48/344163348.db2.gz QOCKFEZDVDBRDD-UHFFFAOYSA-N 0 0 195.262 1.128 10 30 ADEERN O=C1C=C(NCCC(F)(F)F)CC1 160344542 344163366 /nfs/dbraw/zinc/16/33/66/344163366.db2.gz IFQRSXPTQRESGU-UHFFFAOYSA-N 0 0 193.168 1.775 10 30 ADEERN O=C1C=C(NCc2cscn2)CC1 160348599 344163528 /nfs/dbraw/zinc/16/35/28/344163528.db2.gz DCJUURMKRUYFTO-UHFFFAOYSA-N 0 0 194.259 1.480 10 30 ADEERN C[C@H]1C[C@@H]1NC1=CC(=O)CC1 160338765 344163411 /nfs/dbraw/zinc/16/34/11/344163411.db2.gz CZOADPPOFGVULP-RCOVLWMOSA-N 0 0 151.209 1.231 10 30 ADEERN Cc1cccc(F)c1N/C(N)=N/O 160342116 344163460 /nfs/dbraw/zinc/16/34/60/344163460.db2.gz XDNNQHYENSAKJM-UHFFFAOYSA-N 0 0 183.186 1.250 10 30 ADEERN C#CC(C)(C)NC1=CC(=O)CC1 160351969 344163486 /nfs/dbraw/zinc/16/34/86/344163486.db2.gz PVIANNABDOHQNZ-UHFFFAOYSA-N 0 0 163.220 1.235 10 30 ADEERN C[C@@H]1C[C@@H]1NC1=CC(=O)CC1 160338638 344163591 /nfs/dbraw/zinc/16/35/91/344163591.db2.gz CZOADPPOFGVULP-MUWHJKNJSA-N 0 0 151.209 1.231 10 30 ADEERN O=C1C=C(N[C@@H]2CC=CCC2)CC1 160365289 344163596 /nfs/dbraw/zinc/16/35/96/344163596.db2.gz HQKNSMQWQGWGOV-SECBINFHSA-N 0 0 177.247 1.932 10 30 ADEERN O=C1C=C(Nn2cccc2)CC1 160369858 344163732 /nfs/dbraw/zinc/16/37/32/344163732.db2.gz BWXZEXCLDADSEM-UHFFFAOYSA-N 0 0 162.192 1.278 10 30 ADEERN C[C@H]1OCC[C@H]1NC1=CC(=O)CC1 160380191 344163773 /nfs/dbraw/zinc/16/37/73/344163773.db2.gz PTKLAOSZNLUUOD-GMSGAONNSA-N 0 0 181.235 1.000 10 30 ADEERN C#CCCNc1ncc(F)cc1F 160374354 344163799 /nfs/dbraw/zinc/16/37/99/344163799.db2.gz UUVFAFSWXJDPEF-UHFFFAOYSA-N 0 0 182.173 1.795 10 30 ADEERN C[C@@H]1OCC[C@@H]1NC1=CC(=O)CC1 160380484 344163819 /nfs/dbraw/zinc/16/38/19/344163819.db2.gz PTKLAOSZNLUUOD-XVKPBYJWSA-N 0 0 181.235 1.000 10 30 ADEERN C[C@@H]1OCC[C@H]1NC1=CC(=O)CC1 160380286 344163824 /nfs/dbraw/zinc/16/38/24/344163824.db2.gz PTKLAOSZNLUUOD-OIBJUYFYSA-N 0 0 181.235 1.000 10 30 ADEERN O=C1C=C(NCC(F)F)CC1 160378641 344163842 /nfs/dbraw/zinc/16/38/42/344163842.db2.gz CJYOPOZRBDCDAH-UHFFFAOYSA-N 0 0 161.151 1.088 10 30 ADEERN O=C1C=C(NC[C@H]2CCCS2)CC1 160374132 344163847 /nfs/dbraw/zinc/16/38/47/344163847.db2.gz KLRJQLIPSLDLNG-SNVBAGLBSA-N 0 0 197.303 1.718 10 30 ADEERN O=C1C=C(NC[C@@H]2CCCS2)CC1 160374261 344163860 /nfs/dbraw/zinc/16/38/60/344163860.db2.gz KLRJQLIPSLDLNG-JTQLQIEISA-N 0 0 197.303 1.718 10 30 ADEERN C=C(C)CNc1cc(C#N)ccn1 160381494 344163927 /nfs/dbraw/zinc/16/39/27/344163927.db2.gz QYJGBMHYFPZSML-UHFFFAOYSA-N 0 0 173.219 1.941 10 30 ADEERN C=C(C)CNc1ccnc(C#N)c1 160380978 344163983 /nfs/dbraw/zinc/16/39/83/344163983.db2.gz LDPIZFTYJZMNTR-UHFFFAOYSA-N 0 0 173.219 1.941 10 30 ADEERN C[C@H]1OCC[C@@H]1NC1=CC(=O)CC1 160380373 344163989 /nfs/dbraw/zinc/16/39/89/344163989.db2.gz PTKLAOSZNLUUOD-XCBNKYQSSA-N 0 0 181.235 1.000 10 30 ADEERN O=C1C=C(NN2CCCCC2)CC1 160381263 344164015 /nfs/dbraw/zinc/16/40/15/344164015.db2.gz NPHSKOMEQZACRS-UHFFFAOYSA-N 0 0 180.251 1.224 10 30 ADEERN O=C1C=C(NCc2ccon2)CC1 160376459 344164074 /nfs/dbraw/zinc/16/40/74/344164074.db2.gz GKXITAJHCUKZDD-UHFFFAOYSA-N 0 0 178.191 1.011 10 30 ADEERN C=C(C)CNc1nnc(C)s1 160392751 344164297 /nfs/dbraw/zinc/16/42/97/344164297.db2.gz FROKFOLGMIWARH-UHFFFAOYSA-N 0 0 169.253 1.835 10 30 ADEERN C#CCCC[C@@H]1CSC[C@@H]1O 163584156 344225276 /nfs/dbraw/zinc/22/52/76/344225276.db2.gz WTKSTCGOEALCAW-BDAKNGLRSA-N 0 0 170.277 1.514 10 30 ADEERN C=C(C)CNc1cc([N+](=O)[O-])ccn1 160388595 344164494 /nfs/dbraw/zinc/16/44/94/344164494.db2.gz PHEXGKGTJCODKD-UHFFFAOYSA-N 0 0 193.206 1.978 10 30 ADEERN C=C(C)CNc1ccc(C)nn1 160394656 344164576 /nfs/dbraw/zinc/16/45/76/344164576.db2.gz BEWDEQHTTXQSIQ-UHFFFAOYSA-N 0 0 163.224 1.773 10 30 ADEERN C=C(C)CNc1cn[nH]c(=O)c1Cl 160392045 344164622 /nfs/dbraw/zinc/16/46/22/344164622.db2.gz BFEADYJETSUTEU-UHFFFAOYSA-N 0 0 199.641 1.411 10 30 ADEERN C=C(C)CNc1cnccn1 160392321 344164654 /nfs/dbraw/zinc/16/46/54/344164654.db2.gz DHYXKLJVTLBGMG-UHFFFAOYSA-N 0 0 149.197 1.465 10 30 ADEERN C=C(C)CNc1ccncc1[N+](=O)[O-] 160392471 344164701 /nfs/dbraw/zinc/16/47/01/344164701.db2.gz FQPIOGCGVZEEDR-UHFFFAOYSA-N 0 0 193.206 1.978 10 30 ADEERN N#Cc1cccn1-c1ccc(N)cn1 160417475 344164992 /nfs/dbraw/zinc/16/49/92/344164992.db2.gz CQJDFJYUFOLNGD-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN C=C(C)CNc1nccc(N)n1 160414886 344165100 /nfs/dbraw/zinc/16/51/00/344165100.db2.gz SYWNMQCQGVYLHG-UHFFFAOYSA-N 0 0 164.212 1.047 10 30 ADEERN C[C@@H](C#N)n1cnc2c1CCCC2 160402043 344165120 /nfs/dbraw/zinc/16/51/20/344165120.db2.gz KOOVIGDOJVFVCZ-QMMMGPOBSA-N 0 0 175.235 1.846 10 30 ADEERN C=C(C)CNc1cncc(N)n1 160414740 344165152 /nfs/dbraw/zinc/16/51/52/344165152.db2.gz UIBCDKVZLNGEMJ-UHFFFAOYSA-N 0 0 164.212 1.047 10 30 ADEERN C[C@H](C#N)n1cnc2c1CCCC2 160402162 344165228 /nfs/dbraw/zinc/16/52/28/344165228.db2.gz KOOVIGDOJVFVCZ-MRVPVSSYSA-N 0 0 175.235 1.846 10 30 ADEERN CC(=O)C[C@H](C)n1cccc1C#N 160434158 344165573 /nfs/dbraw/zinc/16/55/73/344165573.db2.gz HOGUKZGQYCJJHP-QMMMGPOBSA-N 0 0 176.219 1.900 10 30 ADEERN N#Cc1cccn1[C@H]1CCC(=O)C1 160434995 344165636 /nfs/dbraw/zinc/16/56/36/344165636.db2.gz LHSNJZWWKOWSLR-QMMMGPOBSA-N 0 0 174.203 1.654 10 30 ADEERN CC(=O)[C@@H](C)n1cccc1C#N 160434766 344165728 /nfs/dbraw/zinc/16/57/28/344165728.db2.gz CGKZPFPMGBTKCW-SSDOTTSWSA-N 0 0 162.192 1.510 10 30 ADEERN C#CC[C@H](C)Nc1ncc(C)cn1 160432942 344165771 /nfs/dbraw/zinc/16/57/71/344165771.db2.gz SWLVUHHIZWWSOX-VIFPVBQESA-N 0 0 175.235 1.609 10 30 ADEERN N#Cc1cccn1-c1cccc(N)c1 160418864 344165812 /nfs/dbraw/zinc/16/58/12/344165812.db2.gz DLFNUULQERMTBP-UHFFFAOYSA-N 0 0 183.214 1.931 10 30 ADEERN C=C(Cl)CNc1ncc(C)cn1 160427597 344165815 /nfs/dbraw/zinc/16/58/15/344165815.db2.gz YTIJAECLVVNEIB-UHFFFAOYSA-N 0 0 183.642 1.949 10 30 ADEERN CC(=O)C[C@@H](C)n1cccc1C#N 160434261 344165843 /nfs/dbraw/zinc/16/58/43/344165843.db2.gz HOGUKZGQYCJJHP-MRVPVSSYSA-N 0 0 176.219 1.900 10 30 ADEERN CC(=O)[C@H](C)n1cccc1C#N 160434679 344165851 /nfs/dbraw/zinc/16/58/51/344165851.db2.gz CGKZPFPMGBTKCW-ZETCQYMHSA-N 0 0 162.192 1.510 10 30 ADEERN C#CC[C@@H](C)Nc1ncc(C)cn1 160433028 344165866 /nfs/dbraw/zinc/16/58/66/344165866.db2.gz SWLVUHHIZWWSOX-SECBINFHSA-N 0 0 175.235 1.609 10 30 ADEERN N#Cc1cccn1[C@@H]1CCC(=O)C1 160434896 344165887 /nfs/dbraw/zinc/16/58/87/344165887.db2.gz LHSNJZWWKOWSLR-MRVPVSSYSA-N 0 0 174.203 1.654 10 30 ADEERN CCC(=O)Cn1cccc1C#N 160435305 344165935 /nfs/dbraw/zinc/16/59/35/344165935.db2.gz QJYDOHLQAIAFJC-UHFFFAOYSA-N 0 0 162.192 1.339 10 30 ADEERN C=CCCn1cccc1C#N 160447609 344166221 /nfs/dbraw/zinc/16/62/21/344166221.db2.gz KPRWXENVSKFHBM-UHFFFAOYSA-N 0 0 146.193 1.936 10 30 ADEERN CC[C@@H](O)Cn1cccc1C#N 160439209 344166278 /nfs/dbraw/zinc/16/62/78/344166278.db2.gz JMCDTEWVRJLSFO-SECBINFHSA-N 0 0 164.208 1.131 10 30 ADEERN CC[C@H](O)Cn1cccc1C#N 160439080 344166381 /nfs/dbraw/zinc/16/63/81/344166381.db2.gz JMCDTEWVRJLSFO-VIFPVBQESA-N 0 0 164.208 1.131 10 30 ADEERN Cc1cnc(-n2cccc2C#N)nc1 160460634 344166902 /nfs/dbraw/zinc/16/69/02/344166902.db2.gz LQNSZBBLCCLLKC-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN N#C[C@@H]1CNCC2(CCCCC2)CO1 160461949 344166970 /nfs/dbraw/zinc/16/69/70/344166970.db2.gz OLUXCZRWMYPGQO-SNVBAGLBSA-N 0 0 194.278 1.449 10 30 ADEERN COc1cc(F)ccc1C#CCCO 160466723 344167054 /nfs/dbraw/zinc/16/70/54/344167054.db2.gz FHSXABHTUUAITP-UHFFFAOYSA-N 0 0 194.205 1.568 10 30 ADEERN Cc1nnc(Cn2cccc2C#N)o1 160456186 344167108 /nfs/dbraw/zinc/16/71/08/344167108.db2.gz AEXPKTKFHXUUHK-UHFFFAOYSA-N 0 0 188.190 1.100 10 30 ADEERN N#C[C@H]1CNCC2(CCCCC2)CO1 160461812 344167164 /nfs/dbraw/zinc/16/71/64/344167164.db2.gz OLUXCZRWMYPGQO-JTQLQIEISA-N 0 0 194.278 1.449 10 30 ADEERN CC(C)n1cccc1/C(N)=N/O 160479089 344167260 /nfs/dbraw/zinc/16/72/60/344167260.db2.gz VNSILTYSKZQSBB-UHFFFAOYSA-N 0 0 167.212 1.164 10 30 ADEERN CC(=O)/C=C(/C)c1cn(C)nc1C 160490878 344167535 /nfs/dbraw/zinc/16/75/35/344167535.db2.gz FIKLJWKMWONOAU-ALCCZGGFSA-N 0 0 178.235 1.721 10 30 ADEERN C#CC[C@@H](C)Nc1ncns1 160530432 344168480 /nfs/dbraw/zinc/16/84/80/344168480.db2.gz FVBAKEQJQGVYEJ-ZCFIWIBFSA-N 0 0 167.237 1.362 10 30 ADEERN C#CC[C@H](C)Nc1ncns1 160530281 344168534 /nfs/dbraw/zinc/16/85/34/344168534.db2.gz FVBAKEQJQGVYEJ-LURJTMIESA-N 0 0 167.237 1.362 10 30 ADEERN C=C[C@@H](C)Nc1ncns1 160530907 344168554 /nfs/dbraw/zinc/16/85/54/344168554.db2.gz PZNTVGGFUNWNJM-RXMQYKEDSA-N 0 0 155.226 1.525 10 30 ADEERN C=C(Cl)CNc1ncns1 160527450 344168642 /nfs/dbraw/zinc/16/86/42/344168642.db2.gz ROZJAKOICWFFKV-UHFFFAOYSA-N 0 0 175.644 1.703 10 30 ADEERN C=C[C@H](C)Nc1ncns1 160530788 344168662 /nfs/dbraw/zinc/16/86/62/344168662.db2.gz PZNTVGGFUNWNJM-YFKPBYRVSA-N 0 0 155.226 1.525 10 30 ADEERN C#C[C@@H](O)CCc1ccc(C)cc1 160559817 344169351 /nfs/dbraw/zinc/16/93/51/344169351.db2.gz SLDXDRFRPBJCJR-GFCCVEGCSA-N 0 0 174.243 1.922 10 30 ADEERN C#C[C@H](O)c1cccc(N(C)C)c1 160549826 344169377 /nfs/dbraw/zinc/16/93/77/344169377.db2.gz GBRMDNDGTRYAMJ-NSHDSACASA-N 0 0 175.231 1.419 10 30 ADEERN C#C[C@H](O)CCc1ccccc1C 160555731 344169418 /nfs/dbraw/zinc/16/94/18/344169418.db2.gz ITLAUYCUEUZTEY-LBPRGKRZSA-N 0 0 174.243 1.922 10 30 ADEERN C#C[C@@H](O)CC1CCSCC1 160549224 344169448 /nfs/dbraw/zinc/16/94/48/344169448.db2.gz UEXRUXOCQDLBFA-SECBINFHSA-N 0 0 170.277 1.514 10 30 ADEERN C#C[C@H](O)CC1CCSCC1 160549092 344169468 /nfs/dbraw/zinc/16/94/68/344169468.db2.gz UEXRUXOCQDLBFA-VIFPVBQESA-N 0 0 170.277 1.514 10 30 ADEERN C#C[C@@H](O)CCc1ccccc1C 160555614 344169470 /nfs/dbraw/zinc/16/94/70/344169470.db2.gz ITLAUYCUEUZTEY-GFCCVEGCSA-N 0 0 174.243 1.922 10 30 ADEERN C#C[C@@H](O)c1cccc(N(C)C)c1 160549696 344169474 /nfs/dbraw/zinc/16/94/74/344169474.db2.gz GBRMDNDGTRYAMJ-LLVKDONJSA-N 0 0 175.231 1.419 10 30 ADEERN C#C[C@H](O)CCc1ccc(C)cc1 160559914 344169530 /nfs/dbraw/zinc/16/95/30/344169530.db2.gz SLDXDRFRPBJCJR-LBPRGKRZSA-N 0 0 174.243 1.922 10 30 ADEERN C#C[C@@H](O)c1ccc2nccnc2c1 160550613 344169605 /nfs/dbraw/zinc/16/96/05/344169605.db2.gz QMHVNQUEQOSQEB-LLVKDONJSA-N 0 0 184.198 1.296 10 30 ADEERN C#C[C@H](O)[C@H]1CSc2ccccc21 160576778 344170243 /nfs/dbraw/zinc/17/02/43/344170243.db2.gz OZYWPLNSVOTDRZ-UWVGGRQHSA-N 0 0 190.267 1.870 10 30 ADEERN C#C[C@@H](O)[C@@H]1Cc2ccccc2S1 160573925 344170379 /nfs/dbraw/zinc/17/03/79/344170379.db2.gz XNMPMMUIMFNJPM-KOLCDFICSA-N 0 0 190.267 1.698 10 30 ADEERN CC#CCNCc1nccs1 160578510 344170394 /nfs/dbraw/zinc/17/03/94/344170394.db2.gz VQSUERIVWDLFJL-UHFFFAOYSA-N 0 0 166.249 1.256 10 30 ADEERN C#C[C@H](O)[C@@H]1Cc2ccccc2S1 160573794 344170402 /nfs/dbraw/zinc/17/04/02/344170402.db2.gz XNMPMMUIMFNJPM-ONGXEEELSA-N 0 0 190.267 1.698 10 30 ADEERN C#C[C@H](O)c1nccc2ccccc12 160580553 344170891 /nfs/dbraw/zinc/17/08/91/344170891.db2.gz NRVQLDJBDDGCBG-NSHDSACASA-N 0 0 183.210 1.901 10 30 ADEERN CC#CCNCc1cscn1 160592897 344170942 /nfs/dbraw/zinc/17/09/42/344170942.db2.gz BTVHENXKAFQPAX-UHFFFAOYSA-N 0 0 166.249 1.256 10 30 ADEERN C#C[C@@H](O)c1nccc2ccccc12 160580674 344171015 /nfs/dbraw/zinc/17/10/15/344171015.db2.gz NRVQLDJBDDGCBG-LLVKDONJSA-N 0 0 183.210 1.901 10 30 ADEERN C#CCOc1ccc(C=O)s1 160606576 344171256 /nfs/dbraw/zinc/17/12/56/344171256.db2.gz CGTQEXQQBWTFLB-UHFFFAOYSA-N 0 0 166.201 1.573 10 30 ADEERN C=C(C)CNC(=O)C1CC1 160667269 344173137 /nfs/dbraw/zinc/17/31/37/344173137.db2.gz BSWPTLDJDORXSD-UHFFFAOYSA-N 0 0 139.198 1.089 10 30 ADEERN C=C(C)CNc1nccnc1C#N 160656641 344173322 /nfs/dbraw/zinc/17/33/22/344173322.db2.gz HYWNGHNOGWASAD-UHFFFAOYSA-N 0 0 174.207 1.336 10 30 ADEERN CC[C@@H](C#N)n1cccc1C#N 160673773 344173615 /nfs/dbraw/zinc/17/36/15/344173615.db2.gz MTUKWOIURSXFMU-QMMMGPOBSA-N 0 0 159.192 1.834 10 30 ADEERN C=C(C)CNC(=O)C1CCC1 160669441 344174160 /nfs/dbraw/zinc/17/41/60/344174160.db2.gz HUNBIJBTCBUYQT-UHFFFAOYSA-N 0 0 153.225 1.479 10 30 ADEERN Fc1ccc2c(c1)CC[C@@]21CO1 160687163 344173961 /nfs/dbraw/zinc/17/39/61/344173961.db2.gz QYZCCXOPKRDKGN-SNVBAGLBSA-N 0 0 164.179 1.997 10 30 ADEERN CC[C@H](C#N)n1cccc1C#N 160673923 344174118 /nfs/dbraw/zinc/17/41/18/344174118.db2.gz MTUKWOIURSXFMU-MRVPVSSYSA-N 0 0 159.192 1.834 10 30 ADEERN Fc1ccc2c(c1)CC[C@]21CO1 160687291 344174189 /nfs/dbraw/zinc/17/41/89/344174189.db2.gz QYZCCXOPKRDKGN-JTQLQIEISA-N 0 0 164.179 1.997 10 30 ADEERN C#CC(=O)[C@H]1Cc2ccccc2S1 160699809 344174286 /nfs/dbraw/zinc/17/42/86/344174286.db2.gz CYLNKLCJEJDYBY-LLVKDONJSA-N 0 0 188.251 1.906 10 30 ADEERN C=C(C)CS[C@@H](C)CO 160693850 344174319 /nfs/dbraw/zinc/17/43/19/344174319.db2.gz BGWPDHPDENJCFM-ZETCQYMHSA-N 0 0 146.255 1.677 10 30 ADEERN C#CC(=O)[C@]1(C)CCCS1 160694296 344174369 /nfs/dbraw/zinc/17/43/69/344174369.db2.gz BSFBIYVBKIOCNN-QMMMGPOBSA-N 0 0 154.234 1.474 10 30 ADEERN C#CC(=O)[C@@H]1Cc2ccccc2S1 160699713 344174396 /nfs/dbraw/zinc/17/43/96/344174396.db2.gz CYLNKLCJEJDYBY-NSHDSACASA-N 0 0 188.251 1.906 10 30 ADEERN C#CC(=O)c1ccc(C)nc1C 160704186 344174406 /nfs/dbraw/zinc/17/44/06/344174406.db2.gz DJHGYVGWTBPITJ-UHFFFAOYSA-N 0 0 159.188 1.514 10 30 ADEERN C#CC(=O)COC(C)(C)C 160701824 344174471 /nfs/dbraw/zinc/17/44/71/344174471.db2.gz HBXCMOYQPMHRFF-UHFFFAOYSA-N 0 0 140.182 1.004 10 30 ADEERN C#CC(=O)CCc1ccco1 160703078 344174511 /nfs/dbraw/zinc/17/45/11/344174511.db2.gz AZDZWRPEKASKBJ-UHFFFAOYSA-N 0 0 148.161 1.415 10 30 ADEERN C#CC(=O)c1cncc(F)c1 160697778 344174565 /nfs/dbraw/zinc/17/45/65/344174565.db2.gz KCMXJGJURKDMGA-UHFFFAOYSA-N 0 0 149.124 1.037 10 30 ADEERN C#CC(=O)c1snnc1C(C)(C)C 160700393 344174622 /nfs/dbraw/zinc/17/46/22/344174622.db2.gz DOQLMRUWWZUTSZ-UHFFFAOYSA-N 0 0 194.259 1.652 10 30 ADEERN C#CC(=O)[C@@]1(C)CCCS1 160694148 344174660 /nfs/dbraw/zinc/17/46/60/344174660.db2.gz BSFBIYVBKIOCNN-MRVPVSSYSA-N 0 0 154.234 1.474 10 30 ADEERN C#CC(=O)c1ccc(C)nc1 160694470 344174687 /nfs/dbraw/zinc/17/46/87/344174687.db2.gz OMDCNDIDRXWMFU-UHFFFAOYSA-N 0 0 145.161 1.206 10 30 ADEERN C#CC(=O)c1scnc1C 160710784 344174831 /nfs/dbraw/zinc/17/48/31/344174831.db2.gz MWSAPXYNPFHTTK-UHFFFAOYSA-N 0 0 151.190 1.267 10 30 ADEERN C#CC(=O)c1cccnc1C 160709488 344174926 /nfs/dbraw/zinc/17/49/26/344174926.db2.gz XNKJIIQSPKYIOL-UHFFFAOYSA-N 0 0 145.161 1.206 10 30 ADEERN C#CC(=O)c1cc(C)nn1CC 160709355 344174967 /nfs/dbraw/zinc/17/49/67/344174967.db2.gz XPNBWWFAMLGBTJ-UHFFFAOYSA-N 0 0 162.192 1.027 10 30 ADEERN C#CC(=O)c1snnc1C(C)C 160712973 344174992 /nfs/dbraw/zinc/17/49/92/344174992.db2.gz ACIYVFWOKKMVSJ-UHFFFAOYSA-N 0 0 180.232 1.477 10 30 ADEERN C#CC(=O)c1cccc(N(C)C)c1 160708452 344175021 /nfs/dbraw/zinc/17/50/21/344175021.db2.gz CVHGPYURKXZSHJ-UHFFFAOYSA-N 0 0 173.215 1.569 10 30 ADEERN C#CC(=O)c1cncc(C)c1 160707116 344175057 /nfs/dbraw/zinc/17/50/57/344175057.db2.gz STHTXTHHLUKLFB-UHFFFAOYSA-N 0 0 145.161 1.206 10 30 ADEERN C#CC(=O)c1csc(C)n1 160706964 344175065 /nfs/dbraw/zinc/17/50/65/344175065.db2.gz FYGYSEJCSWEQAM-UHFFFAOYSA-N 0 0 151.190 1.267 10 30 ADEERN C#CC(=O)c1ccncc1Cl 160713542 344175078 /nfs/dbraw/zinc/17/50/78/344175078.db2.gz DZYISEQDGFVEKF-UHFFFAOYSA-N 0 0 165.579 1.551 10 30 ADEERN C=C[C@@H](O)[C@@H]1CCCS1 160724384 344175358 /nfs/dbraw/zinc/17/53/58/344175358.db2.gz GJZCYMZMCNMXLR-RQJHMYQMSA-N 0 0 144.239 1.429 10 30 ADEERN C#CC(=O)c1cc(C)nnc1CC 160714285 344175480 /nfs/dbraw/zinc/17/54/80/344175480.db2.gz BNHSZZFSWCVNNV-UHFFFAOYSA-N 0 0 174.203 1.163 10 30 ADEERN C=C[C@H](O)[C@H]1CCCS1 160724488 344175586 /nfs/dbraw/zinc/17/55/86/344175586.db2.gz GJZCYMZMCNMXLR-NKWVEPMBSA-N 0 0 144.239 1.429 10 30 ADEERN C=C[C@H](O)[C@@H]1CCCS1 160724257 344175613 /nfs/dbraw/zinc/17/56/13/344175613.db2.gz GJZCYMZMCNMXLR-BQBZGAKWSA-N 0 0 144.239 1.429 10 30 ADEERN C=C[C@@H](O)[C@H]1CCCS1 160724598 344175640 /nfs/dbraw/zinc/17/56/40/344175640.db2.gz GJZCYMZMCNMXLR-RNFRBKRXSA-N 0 0 144.239 1.429 10 30 ADEERN C=C[C@H](O)c1cc(C)nn1CC 160726068 344175896 /nfs/dbraw/zinc/17/58/96/344175896.db2.gz HDACSYFZPIOQRE-VIFPVBQESA-N 0 0 166.224 1.431 10 30 ADEERN C=C[C@@H](O)Cc1cccs1 160728508 344175922 /nfs/dbraw/zinc/17/59/22/344175922.db2.gz CVQGRIVVOGGJKI-SSDOTTSWSA-N 0 0 154.234 1.838 10 30 ADEERN C=C[C@H](O)c1snnc1C 160729057 344175926 /nfs/dbraw/zinc/17/59/26/344175926.db2.gz VMJITWJKDONLPZ-YFKPBYRVSA-N 0 0 156.210 1.066 10 30 ADEERN C[C@@H](C#N)S[C@@H](C)CO 160736268 344176005 /nfs/dbraw/zinc/17/60/05/344176005.db2.gz GQZBWHCRNIXIPJ-WDSKDSINSA-N 0 0 145.227 1.012 10 30 ADEERN C=C[C@@H](O)c1cc(C)nn1CC 160725942 344176101 /nfs/dbraw/zinc/17/61/01/344176101.db2.gz HDACSYFZPIOQRE-SECBINFHSA-N 0 0 166.224 1.431 10 30 ADEERN C=C[C@@H](O)c1snnc1C 160728934 344176206 /nfs/dbraw/zinc/17/62/06/344176206.db2.gz VMJITWJKDONLPZ-RXMQYKEDSA-N 0 0 156.210 1.066 10 30 ADEERN C[C@@H](C#N)S[C@H](C)CO 160736402 344176251 /nfs/dbraw/zinc/17/62/51/344176251.db2.gz GQZBWHCRNIXIPJ-NTSWFWBYSA-N 0 0 145.227 1.012 10 30 ADEERN C[C@@H](CO)S[C@H](C)C#N 160736535 344176265 /nfs/dbraw/zinc/17/62/65/344176265.db2.gz GQZBWHCRNIXIPJ-RITPCOANSA-N 0 0 145.227 1.012 10 30 ADEERN C=C[C@H](O)Cc1cccs1 160728380 344176326 /nfs/dbraw/zinc/17/63/26/344176326.db2.gz CVQGRIVVOGGJKI-ZETCQYMHSA-N 0 0 154.234 1.838 10 30 ADEERN C=C[C@H](O)c1cccc2c1OCCO2 160754458 344176413 /nfs/dbraw/zinc/17/64/13/344176413.db2.gz MXUVSSYFAOUWBW-VIFPVBQESA-N 0 0 192.214 1.677 10 30 ADEERN C=C[C@H](O)c1ccncc1Cl 160737813 344176499 /nfs/dbraw/zinc/17/64/99/344176499.db2.gz VNQRCJZQIJEQPV-QMMMGPOBSA-N 0 0 169.611 1.954 10 30 ADEERN C=C[C@H](O)c1ncccc1C 160749977 344176437 /nfs/dbraw/zinc/17/64/37/344176437.db2.gz BHCBQPCZYNPOCM-QMMMGPOBSA-N 0 0 149.193 1.609 10 30 ADEERN C[C@H](C#N)S[C@H](C)CO 160736668 344176441 /nfs/dbraw/zinc/17/64/41/344176441.db2.gz GQZBWHCRNIXIPJ-PHDIDXHHSA-N 0 0 145.227 1.012 10 30 ADEERN C=C[C@@H](O)c1ncccc1C 160749864 344176472 /nfs/dbraw/zinc/17/64/72/344176472.db2.gz BHCBQPCZYNPOCM-MRVPVSSYSA-N 0 0 149.193 1.609 10 30 ADEERN C=C[C@@H](O)c1ccncc1Cl 160737934 344176496 /nfs/dbraw/zinc/17/64/96/344176496.db2.gz VNQRCJZQIJEQPV-MRVPVSSYSA-N 0 0 169.611 1.954 10 30 ADEERN C=C[C@@H](O)Cc1cccnc1 160746361 344176508 /nfs/dbraw/zinc/17/65/08/344176508.db2.gz DVOSYFBNJRGKAG-SECBINFHSA-N 0 0 149.193 1.171 10 30 ADEERN C=C[C@H](O)Cc1cccnc1 160746262 344176511 /nfs/dbraw/zinc/17/65/11/344176511.db2.gz DVOSYFBNJRGKAG-VIFPVBQESA-N 0 0 149.193 1.171 10 30 ADEERN C=C[C@H](O)c1c(C)nn(C)c1C 160753266 344176561 /nfs/dbraw/zinc/17/65/61/344176561.db2.gz PROVWBHYKYPHAE-QMMMGPOBSA-N 0 0 166.224 1.256 10 30 ADEERN C=C[C@@H](O)c1c(C)nn(C)c1C 160753140 344176573 /nfs/dbraw/zinc/17/65/73/344176573.db2.gz PROVWBHYKYPHAE-MRVPVSSYSA-N 0 0 166.224 1.256 10 30 ADEERN C=C[C@@H](O)c1cnc(C)cn1 160744006 344176696 /nfs/dbraw/zinc/17/66/96/344176696.db2.gz BEQDKAYEOVBLPI-MRVPVSSYSA-N 0 0 150.181 1.004 10 30 ADEERN C=C[C@H](O)c1cnc(C)cn1 160744097 344176709 /nfs/dbraw/zinc/17/67/09/344176709.db2.gz BEQDKAYEOVBLPI-QMMMGPOBSA-N 0 0 150.181 1.004 10 30 ADEERN C=C[C@@H](O)c1cccc2c1OCCO2 160754579 344176949 /nfs/dbraw/zinc/17/69/49/344176949.db2.gz MXUVSSYFAOUWBW-SECBINFHSA-N 0 0 192.214 1.677 10 30 ADEERN C[C@@H](CO)SCCCC#N 160759212 344177084 /nfs/dbraw/zinc/17/70/84/344177084.db2.gz GYIXWSBUGDVQFB-ZETCQYMHSA-N 0 0 159.254 1.404 10 30 ADEERN C[C@H](CO)SCCCC#N 160759337 344177221 /nfs/dbraw/zinc/17/72/21/344177221.db2.gz GYIXWSBUGDVQFB-SSDOTTSWSA-N 0 0 159.254 1.404 10 30 ADEERN C=CCCS[C@H](C)CO 160780378 344177768 /nfs/dbraw/zinc/17/77/68/344177768.db2.gz CRNCHDYARPNQRO-SSDOTTSWSA-N 0 0 146.255 1.677 10 30 ADEERN C=CCCS[C@@H](C)CO 160780244 344177903 /nfs/dbraw/zinc/17/79/03/344177903.db2.gz CRNCHDYARPNQRO-ZETCQYMHSA-N 0 0 146.255 1.677 10 30 ADEERN C=C(C)C[C@H](O)c1ccnnc1 160818583 344178221 /nfs/dbraw/zinc/17/82/21/344178221.db2.gz PYJPKTORCURHFD-VIFPVBQESA-N 0 0 164.208 1.476 10 30 ADEERN C=C(C)C[C@@H](O)c1ccnnc1 160818717 344178250 /nfs/dbraw/zinc/17/82/50/344178250.db2.gz PYJPKTORCURHFD-SECBINFHSA-N 0 0 164.208 1.476 10 30 ADEERN C=C(C)C[C@@H](O)c1ccnn1C 160828888 344179047 /nfs/dbraw/zinc/17/90/47/344179047.db2.gz KYAOBEDJQRDYOO-SECBINFHSA-N 0 0 166.224 1.420 10 30 ADEERN C=C(C)C[C@H](O)c1ccnn1C 160828754 344179091 /nfs/dbraw/zinc/17/90/91/344179091.db2.gz KYAOBEDJQRDYOO-VIFPVBQESA-N 0 0 166.224 1.420 10 30 ADEERN C=C(C)[C@@H](O)C[C@@H]1CCCCO1 160874384 344179383 /nfs/dbraw/zinc/17/93/83/344179383.db2.gz CLBYRUMOGLCONU-UWVGGRQHSA-N 0 0 170.252 1.883 10 30 ADEERN C=C(C)[C@H](O)C[C@@H]1CCCCO1 160874281 344179402 /nfs/dbraw/zinc/17/94/02/344179402.db2.gz CLBYRUMOGLCONU-VHSXEESVSA-N 0 0 170.252 1.883 10 30 ADEERN C=C(C)[C@H](O)c1cnsn1 160873463 344179407 /nfs/dbraw/zinc/17/94/07/344179407.db2.gz CXUCWPQWIQZBAR-LURJTMIESA-N 0 0 156.210 1.148 10 30 ADEERN C=C(C)[C@@H](O)c1cnsn1 160873597 344179474 /nfs/dbraw/zinc/17/94/74/344179474.db2.gz CXUCWPQWIQZBAR-ZCFIWIBFSA-N 0 0 156.210 1.148 10 30 ADEERN C=C(C)[C@H](O)c1cnc(C)cn1 160891177 344179753 /nfs/dbraw/zinc/17/97/53/344179753.db2.gz SMJDOOKLMHQCAJ-VIFPVBQESA-N 0 0 164.208 1.395 10 30 ADEERN C=C(C)[C@@H](O)c1ccc(F)cn1 160886416 344179674 /nfs/dbraw/zinc/17/96/74/344179674.db2.gz VWUAPPZXFRTYHW-SECBINFHSA-N 0 0 167.183 1.830 10 30 ADEERN C=C(C)[C@H](O)Cc1c(C)nn(C)c1C 160878266 344179767 /nfs/dbraw/zinc/17/97/67/344179767.db2.gz DSHCAQORDIJOAL-LLVKDONJSA-N 0 0 194.278 1.516 10 30 ADEERN C=C(C)[C@@H](O)c1cnc(C)cn1 160891055 344179773 /nfs/dbraw/zinc/17/97/73/344179773.db2.gz SMJDOOKLMHQCAJ-SECBINFHSA-N 0 0 164.208 1.395 10 30 ADEERN CS[C@]1(C#N)C[C@@H]1C 160887808 344179794 /nfs/dbraw/zinc/17/97/94/344179794.db2.gz FVHIRYILVTYRGC-WDSKDSINSA-N 0 0 127.212 1.652 10 30 ADEERN C=C(C)[C@@H](O)C[C@H]1CCCCO1 160874647 344179829 /nfs/dbraw/zinc/17/98/29/344179829.db2.gz CLBYRUMOGLCONU-ZJUUUORDSA-N 0 0 170.252 1.883 10 30 ADEERN C=C(C)[C@H](O)C[C@H]1CCCCO1 160874528 344179813 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344182356 /nfs/dbraw/zinc/18/23/56/344182356.db2.gz CNBYXFVIFBTKBT-QMMMGPOBSA-N 0 0 158.266 1.514 10 30 ADEERN CC#CCC[C@@H](O)CSC 160983499 344182362 /nfs/dbraw/zinc/18/23/62/344182362.db2.gz CNBYXFVIFBTKBT-MRVPVSSYSA-N 0 0 158.266 1.514 10 30 ADEERN C#CCCCn1ccc(=O)cc1 160992189 344183049 /nfs/dbraw/zinc/18/30/49/344183049.db2.gz PKRMNRRICXEJDQ-UHFFFAOYSA-N 0 0 161.204 1.262 10 30 ADEERN CC#CCC[C@H](O)[C@]1(C)CCCO1 161027123 344183245 /nfs/dbraw/zinc/18/32/45/344183245.db2.gz FJUIZMLZNIPDJW-QWRGUYRKSA-N 0 0 182.263 1.720 10 30 ADEERN CC#CCC[C@H](O)[C@@]1(C)CCCO1 161027378 344183399 /nfs/dbraw/zinc/18/33/99/344183399.db2.gz FJUIZMLZNIPDJW-WDEREUQCSA-N 0 0 182.263 1.720 10 30 ADEERN N#C[C@H]1CCCCCN1 161018750 344183420 /nfs/dbraw/zinc/18/34/20/344183420.db2.gz OMNQZMBNGWNBAB-SSDOTTSWSA-N 0 0 124.187 1.042 10 30 ADEERN N#C[C@@H]1CCCCCN1 161018849 344183479 /nfs/dbraw/zinc/18/34/79/344183479.db2.gz OMNQZMBNGWNBAB-ZETCQYMHSA-N 0 0 124.187 1.042 10 30 ADEERN CC#CCC[C@H](O)c1ncc(C)cn1 161040118 344183879 /nfs/dbraw/zinc/18/38/79/344183879.db2.gz GZCWXRNMYINKDH-JTQLQIEISA-N 0 0 190.246 1.622 10 30 ADEERN CC#CCC[C@@H](O)c1ncc(C)cn1 161040243 344183972 /nfs/dbraw/zinc/18/39/72/344183972.db2.gz GZCWXRNMYINKDH-SNVBAGLBSA-N 0 0 190.246 1.622 10 30 ADEERN CC(C)=CC(=O)c1cnc(C)cn1 161047380 344183988 /nfs/dbraw/zinc/18/39/88/344183988.db2.gz XGMJBBYLBININV-UHFFFAOYSA-N 0 0 176.219 1.934 10 30 ADEERN CC#CCC[C@H](O)C(F)F 161045094 344183993 /nfs/dbraw/zinc/18/39/93/344183993.db2.gz BGKGMDAGVJBACP-LURJTMIESA-N 0 0 148.152 1.416 10 30 ADEERN CC(C)=CC(=O)c1cnsn1 161048309 344184016 /nfs/dbraw/zinc/18/40/16/344184016.db2.gz AAYNOCRYBGNZOP-UHFFFAOYSA-N 0 0 168.221 1.687 10 30 ADEERN CC(C)=CC(=O)c1cnc(C)cn1 161078516 344184431 /nfs/dbraw/zinc/18/44/31/344184431.db2.gz CUTSCGHMCDVHMS-UHFFFAOYSA-N 0 0 176.219 1.934 10 30 ADEERN C#CCCCn1cccn1 161066893 344184313 /nfs/dbraw/zinc/18/43/13/344184313.db2.gz OJFUNMFSXWAZPG-UHFFFAOYSA-N 0 0 134.182 1.297 10 30 ADEERN CC(C)=CC(=O)c1cnsn1 161079938 344184518 /nfs/dbraw/zinc/18/45/18/344184518.db2.gz WONBRLMBUCQLRY-UHFFFAOYSA-N 0 0 168.221 1.687 10 30 ADEERN CC(C)=CC(=O)c1ccnn1C 161083602 344184543 /nfs/dbraw/zinc/18/45/43/344184543.db2.gz OFSINZPBHNSDGF-UHFFFAOYSA-N 0 0 164.208 1.569 10 30 ADEERN C=C(C)C(=O)[C@@H]1CCSC1 161104790 344184883 /nfs/dbraw/zinc/18/48/83/344184883.db2.gz CZAQIHBOUMUBTI-SSDOTTSWSA-N 0 0 156.250 1.885 10 30 ADEERN C=C(C)C(=O)c1cncc(F)c1 161109807 344184887 /nfs/dbraw/zinc/18/48/87/344184887.db2.gz DLCPXRZQHXFYAM-UHFFFAOYSA-N 0 0 165.167 1.980 10 30 ADEERN C=C(C)C(=O)c1cc(C)nnc1C 161114974 344184892 /nfs/dbraw/zinc/18/48/92/344184892.db2.gz JCVQDNNXQXHVNH-UHFFFAOYSA-N 0 0 176.219 1.852 10 30 ADEERN C=C(C)C(=O)c1cnsn1 161104674 344184935 /nfs/dbraw/zinc/18/49/35/344184935.db2.gz ZHAOBGPEZKEGGI-UHFFFAOYSA-N 0 0 154.194 1.297 10 30 ADEERN C=C(C)C(=O)c1snnc1C 161111614 344185016 /nfs/dbraw/zinc/18/50/16/344185016.db2.gz DNBWALSREPNZJD-UHFFFAOYSA-N 0 0 168.221 1.605 10 30 ADEERN C=C(C)C(=O)c1cc(CC)nn1C 161113894 344185023 /nfs/dbraw/zinc/18/50/23/344185023.db2.gz SWAMFWGUWBWRRX-UHFFFAOYSA-N 0 0 178.235 1.741 10 30 ADEERN CC(C)=CC(=O)c1cc(C)nn1C 161092252 344185050 /nfs/dbraw/zinc/18/50/50/344185050.db2.gz KBMDSCFOQVLEJN-UHFFFAOYSA-N 0 0 178.235 1.877 10 30 ADEERN CC(C)=CC(=O)c1snnc1C 161087854 344185069 /nfs/dbraw/zinc/18/50/69/344185069.db2.gz UVHWMBHETRDCQT-UHFFFAOYSA-N 0 0 182.248 1.995 10 30 ADEERN C=C(C)C(=O)[C@H]1CCSC1 161104866 344185073 /nfs/dbraw/zinc/18/50/73/344185073.db2.gz CZAQIHBOUMUBTI-ZETCQYMHSA-N 0 0 156.250 1.885 10 30 ADEERN CC(C)=CC(=O)c1csnn1 161098867 344185102 /nfs/dbraw/zinc/18/51/02/344185102.db2.gz FUSZBIWDPNNVPP-UHFFFAOYSA-N 0 0 168.221 1.687 10 30 ADEERN C=C(C)C(=O)c1ccnn1C 161106636 344185108 /nfs/dbraw/zinc/18/51/08/344185108.db2.gz FWRBVMROEVHNKJ-UHFFFAOYSA-N 0 0 150.181 1.179 10 30 ADEERN CC(C)=CC(=O)c1cnn(C)c1C 161095700 344185129 /nfs/dbraw/zinc/18/51/29/344185129.db2.gz FHBRLQQYHADWIN-UHFFFAOYSA-N 0 0 178.235 1.877 10 30 ADEERN C=C(C)C(=O)c1cnc(C)cn1 161104141 344185171 /nfs/dbraw/zinc/18/51/71/344185171.db2.gz ZTJSHPATDFMWLL-UHFFFAOYSA-N 0 0 162.192 1.544 10 30 ADEERN C=C(C)C(=O)c1cc(C)nn1C 161117470 344185186 /nfs/dbraw/zinc/18/51/86/344185186.db2.gz RKRULKXPFVCOIJ-UHFFFAOYSA-N 0 0 164.208 1.487 10 30 ADEERN CC(C)=CC(=O)c1ccnnc1 161091186 344185268 /nfs/dbraw/zinc/18/52/68/344185268.db2.gz ZSYBDKXZTVTHGR-UHFFFAOYSA-N 0 0 162.192 1.626 10 30 ADEERN C=C(C)C(=O)c1csnn1 161129390 344185538 /nfs/dbraw/zinc/18/55/38/344185538.db2.gz SMNYHLIESULNRW-UHFFFAOYSA-N 0 0 154.194 1.297 10 30 ADEERN C#CCN[C@H](C)c1cscn1 161140538 344185626 /nfs/dbraw/zinc/18/56/26/344185626.db2.gz BVLJGYQBXCGNBV-SSDOTTSWSA-N 0 0 166.249 1.427 10 30 ADEERN CC#CCC[C@@H]([NH3+])c1ccncn1 161128080 344185667 /nfs/dbraw/zinc/18/56/67/344185667.db2.gz JQMOHGSJUDNKBV-SECBINFHSA-N 0 0 175.235 1.280 10 30 ADEERN C=C(C)C(=O)c1c(C)nn(C)c1C 161128844 344185722 /nfs/dbraw/zinc/18/57/22/344185722.db2.gz MFIQMYFVTJOHTP-UHFFFAOYSA-N 0 0 178.235 1.796 10 30 ADEERN CC#CCC[C@H]([NH3+])c1ccncn1 161127959 344185742 /nfs/dbraw/zinc/18/57/42/344185742.db2.gz JQMOHGSJUDNKBV-VIFPVBQESA-N 0 0 175.235 1.280 10 30 ADEERN N#CC#Cc1ccc(F)cc1F 161225790 344186914 /nfs/dbraw/zinc/18/69/14/344186914.db2.gz RCVJCYUMIZFTBS-UHFFFAOYSA-N 0 0 163.126 1.840 10 30 ADEERN N#CC#Cc1ccc2c(c1)COC2 161212385 344186966 /nfs/dbraw/zinc/18/69/66/344186966.db2.gz DRTCEFOONKQZEB-UHFFFAOYSA-N 0 0 169.183 1.592 10 30 ADEERN Cc1ccc([N+](=O)[O-])c(C#CC#N)c1 161210630 344186978 /nfs/dbraw/zinc/18/69/78/344186978.db2.gz OTZYIAXPTHLWAE-UHFFFAOYSA-N 0 0 186.170 1.778 10 30 ADEERN N#CC#Cc1cccc2c1OCCO2 161209835 344187041 /nfs/dbraw/zinc/18/70/41/344187041.db2.gz JHOLLMMSWLMGRR-UHFFFAOYSA-N 0 0 185.182 1.333 10 30 ADEERN COc1csc(C#CC#N)c1 161227284 344187069 /nfs/dbraw/zinc/18/70/69/344187069.db2.gz XZHHCTZMILUJMI-UHFFFAOYSA-N 0 0 163.201 1.632 10 30 ADEERN N#CC#Cc1ccc(F)c(F)c1F 161227012 344187110 /nfs/dbraw/zinc/18/71/10/344187110.db2.gz XHKSESYEQUQITA-UHFFFAOYSA-N 0 0 181.116 1.979 10 30 ADEERN COc1cc(C#CC#N)cc(OC)c1 161218109 344187115 /nfs/dbraw/zinc/18/71/15/344187115.db2.gz VQQWUIAZDMQCAO-UHFFFAOYSA-N 0 0 187.198 1.579 10 30 ADEERN N#CC#Cc1c(F)cc(F)cc1F 161215932 344187157 /nfs/dbraw/zinc/18/71/57/344187157.db2.gz CBUFGBBCVYVNIO-UHFFFAOYSA-N 0 0 181.116 1.979 10 30 ADEERN CCc1ccc(C#CC#N)o1 161226763 344187166 /nfs/dbraw/zinc/18/71/66/344187166.db2.gz ZXBCJERHAVLTIT-UHFFFAOYSA-N 0 0 145.161 1.717 10 30 ADEERN Cc1ccc(C#CC#N)o1 161214859 344187187 /nfs/dbraw/zinc/18/71/87/344187187.db2.gz VFYKTVANHYRPLT-UHFFFAOYSA-N 0 0 131.134 1.463 10 30 ADEERN Cc1ccc([N+](=O)[O-])cc1C#CC#N 161209964 344187197 /nfs/dbraw/zinc/18/71/97/344187197.db2.gz PWIMXLOSOCBWNA-UHFFFAOYSA-N 0 0 186.170 1.778 10 30 ADEERN Cc1cc(C#CC#N)c(C)o1 161208426 344187215 /nfs/dbraw/zinc/18/72/15/344187215.db2.gz JLSXHTRIAMGHRX-UHFFFAOYSA-N 0 0 145.161 1.772 10 30 ADEERN N#CC#Cc1ccc(F)cc1[N+](=O)[O-] 161222936 344187233 /nfs/dbraw/zinc/18/72/33/344187233.db2.gz OPWNFWSMSVTGKI-UHFFFAOYSA-N 0 0 190.133 1.609 10 30 ADEERN N#CC#Cc1ccc(F)c(F)c1 161208823 344187241 /nfs/dbraw/zinc/18/72/41/344187241.db2.gz UQMMVJFGGJPXAD-UHFFFAOYSA-N 0 0 163.126 1.840 10 30 ADEERN N#CC#Cc1cc(F)c(F)c(F)c1 161212256 344187244 /nfs/dbraw/zinc/18/72/44/344187244.db2.gz JXPOTTCCFHELDK-UHFFFAOYSA-N 0 0 181.116 1.979 10 30 ADEERN COc1cc(C#CC#N)ccc1F 161219106 344187254 /nfs/dbraw/zinc/18/72/54/344187254.db2.gz PHLAWAPIPCJVJG-UHFFFAOYSA-N 0 0 175.162 1.709 10 30 ADEERN N#CC#Cc1ccc([N+](=O)[O-])o1 161220566 344187265 /nfs/dbraw/zinc/18/72/65/344187265.db2.gz MDPSYXDFPVTOAY-UHFFFAOYSA-N 0 0 162.104 1.063 10 30 ADEERN CCOc1ccccc1C#CC#N 161211780 344187274 /nfs/dbraw/zinc/18/72/74/344187274.db2.gz RNQBZAIJINQSDC-UHFFFAOYSA-N 0 0 171.199 1.960 10 30 ADEERN N#CC#Cc1cc(F)cc([N+](=O)[O-])c1 161213382 344187275 /nfs/dbraw/zinc/18/72/75/344187275.db2.gz NXEUUKPIWRNMKM-UHFFFAOYSA-N 0 0 190.133 1.609 10 30 ADEERN C[C@](O)(CC=O)C1CCC1 161250496 344187529 /nfs/dbraw/zinc/18/75/29/344187529.db2.gz DWZFUZFKIJXNMF-QMMMGPOBSA-N 0 0 142.198 1.127 10 30 ADEERN CC(C)Oc1cccnc1CC#N 161248975 344187629 /nfs/dbraw/zinc/18/76/29/344187629.db2.gz BLMUGMOOTLHBOD-UHFFFAOYSA-N 0 0 176.219 1.935 10 30 ADEERN C[C@@](O)(CC=O)C1CCC1 161250421 344187767 /nfs/dbraw/zinc/18/77/67/344187767.db2.gz DWZFUZFKIJXNMF-MRVPVSSYSA-N 0 0 142.198 1.127 10 30 ADEERN N#Cc1ccc(C2=NOC(=O)C2)cc1 161270876 344188263 /nfs/dbraw/zinc/18/82/63/344188263.db2.gz BBSDOIYFTQXWKJ-UHFFFAOYSA-N 0 0 186.170 1.209 10 30 ADEERN CC#CCCNc1cnn(C)c1 161285879 344188680 /nfs/dbraw/zinc/18/86/80/344188680.db2.gz HMYSKPJFGRQGMP-UHFFFAOYSA-N 0 0 163.224 1.245 10 30 ADEERN CC#CCCNn1cccc1 161280014 344189093 /nfs/dbraw/zinc/18/90/93/344189093.db2.gz OWHRDWOETJBTOB-UHFFFAOYSA-N 0 0 148.209 1.445 10 30 ADEERN Cc1cccc(C2=NOC(=O)C2)c1 161363149 344189966 /nfs/dbraw/zinc/18/99/66/344189966.db2.gz PCWWGLYFGKBQJU-UHFFFAOYSA-N 0 0 175.187 1.646 10 30 ADEERN N#C[C@H](NC1CC1)c1cncs1 161411950 344190463 /nfs/dbraw/zinc/19/04/63/344190463.db2.gz NRDSBYSQIFSZJE-ZETCQYMHSA-N 0 0 179.248 1.460 10 30 ADEERN CC#CCC[C@H]1CSCC1=O 161393885 344190476 /nfs/dbraw/zinc/19/04/76/344190476.db2.gz LKWYKHPEYAWHBT-QMMMGPOBSA-N 0 0 168.261 1.722 10 30 ADEERN N#C[C@@H](NC1CC1)c1cncs1 161411828 344190486 /nfs/dbraw/zinc/19/04/86/344190486.db2.gz NRDSBYSQIFSZJE-SSDOTTSWSA-N 0 0 179.248 1.460 10 30 ADEERN N#C[C@H](NC1CC1)c1nccs1 161411696 344190625 /nfs/dbraw/zinc/19/06/25/344190625.db2.gz OTGAXQCHWJVGLP-ZETCQYMHSA-N 0 0 179.248 1.460 10 30 ADEERN C#CCOc1cc(C#N)ccc1C(C)=O 161393791 344190646 /nfs/dbraw/zinc/19/06/46/344190646.db2.gz KTRVCKLCEKJFJK-UHFFFAOYSA-N 0 0 199.209 1.773 10 30 ADEERN CCN[C@H](C#N)c1cncs1 161410356 344190648 /nfs/dbraw/zinc/19/06/48/344190648.db2.gz JIWJLNQKDNIUAM-ZCFIWIBFSA-N 0 0 167.237 1.317 10 30 ADEERN CCN[C@@H](C#N)c1cncs1 161410217 344190818 /nfs/dbraw/zinc/19/08/18/344190818.db2.gz JIWJLNQKDNIUAM-LURJTMIESA-N 0 0 167.237 1.317 10 30 ADEERN CC#CCC[C@@H]1CSCC1=O 161393762 344190822 /nfs/dbraw/zinc/19/08/22/344190822.db2.gz LKWYKHPEYAWHBT-MRVPVSSYSA-N 0 0 168.261 1.722 10 30 ADEERN CCN[C@@H](C#N)c1nccs1 161409940 344190825 /nfs/dbraw/zinc/19/08/25/344190825.db2.gz ROIHRBNQSGOMIU-LURJTMIESA-N 0 0 167.237 1.317 10 30 ADEERN C[C@@H](O)c1ccc(C#N)cc1N(C)C 161397912 344190852 /nfs/dbraw/zinc/19/08/52/344190852.db2.gz UDYBQOKLRFKVIY-MRVPVSSYSA-N 0 0 190.246 1.678 10 30 ADEERN C[C@]1(c2ccc(F)cn2)CO1 161404449 344190854 /nfs/dbraw/zinc/19/08/54/344190854.db2.gz QSIFBKSCJGFOQX-MRVPVSSYSA-N 0 0 153.156 1.466 10 30 ADEERN C[C@@]1(c2ccc(F)cn2)CO1 161404588 344190857 /nfs/dbraw/zinc/19/08/57/344190857.db2.gz QSIFBKSCJGFOQX-QMMMGPOBSA-N 0 0 153.156 1.466 10 30 ADEERN CC#CCCSCCCO 161427462 344191075 /nfs/dbraw/zinc/19/10/75/344191075.db2.gz AQYSLIIKUXBGIM-UHFFFAOYSA-N 0 0 158.266 1.515 10 30 ADEERN Cc1cc(C(=O)CC#N)co1 161495286 344191980 /nfs/dbraw/zinc/19/19/80/344191980.db2.gz SLDSZEIRICLYLI-UHFFFAOYSA-N 0 0 149.149 1.684 10 30 ADEERN CC#CCC[C@@H](O)c1cnn(C)c1C 161510032 344192312 /nfs/dbraw/zinc/19/23/12/344192312.db2.gz XCTFVBQVEBULKP-LLVKDONJSA-N 0 0 192.262 1.565 10 30 ADEERN CC#CCC[C@H](O)c1cnn(C)c1C 161509909 344192359 /nfs/dbraw/zinc/19/23/59/344192359.db2.gz XCTFVBQVEBULKP-NSHDSACASA-N 0 0 192.262 1.565 10 30 ADEERN CC#CCCC1(O)CCC(=O)CC1 161506055 344192502 /nfs/dbraw/zinc/19/25/02/344192502.db2.gz STLSLZCUMATPSN-UHFFFAOYSA-N 0 0 180.247 1.664 10 30 ADEERN C=C(C)[C@H](O)c1cncs1 161516471 344192516 /nfs/dbraw/zinc/19/25/16/344192516.db2.gz PGSBAHKKSJCWHL-ZETCQYMHSA-N 0 0 155.222 1.753 10 30 ADEERN Cc1cc(C(=O)C(C#N)C#N)co1 161500197 344192525 /nfs/dbraw/zinc/19/25/25/344192525.db2.gz HPJZJFHALGABBM-UHFFFAOYSA-N 0 0 174.159 1.434 10 30 ADEERN Cc1cc(C(=O)[C@H](C)C#N)co1 161496693 344192534 /nfs/dbraw/zinc/19/25/34/344192534.db2.gz GUEOJPOHHUMKBB-ZCFIWIBFSA-N 0 0 163.176 1.930 10 30 ADEERN CC#CCCC1(O)CCC1 161509518 344192606 /nfs/dbraw/zinc/19/26/06/344192606.db2.gz ODQZKRMWRHQTGI-UHFFFAOYSA-N 0 0 138.210 1.705 10 30 ADEERN C=C(C)[C@@H](O)c1cncs1 161516617 344192676 /nfs/dbraw/zinc/19/26/76/344192676.db2.gz PGSBAHKKSJCWHL-SSDOTTSWSA-N 0 0 155.222 1.753 10 30 ADEERN Cc1cc(C(=O)[C@@H](C)C#N)co1 161496593 344192679 /nfs/dbraw/zinc/19/26/79/344192679.db2.gz GUEOJPOHHUMKBB-LURJTMIESA-N 0 0 163.176 1.930 10 30 ADEERN C#CC[C@@H](O)c1nccs1 161538889 344193040 /nfs/dbraw/zinc/19/30/40/344193040.db2.gz NMKLCCSGZGBRQD-ZCFIWIBFSA-N 0 0 153.206 1.200 10 30 ADEERN C#CC[C@H](O)c1nccs1 161538766 344193148 /nfs/dbraw/zinc/19/31/48/344193148.db2.gz NMKLCCSGZGBRQD-LURJTMIESA-N 0 0 153.206 1.200 10 30 ADEERN CC#CCC[C@H]1CSC[C@H]1O 161556996 344193323 /nfs/dbraw/zinc/19/33/23/344193323.db2.gz CEQFPMLZWSUPCH-DTWKUNHWSA-N 0 0 170.277 1.514 10 30 ADEERN CC#CCC[C@H]1CSC[C@@H]1O 161556729 344193240 /nfs/dbraw/zinc/19/32/40/344193240.db2.gz CEQFPMLZWSUPCH-IUCAKERBSA-N 0 0 170.277 1.514 10 30 ADEERN CC#CCC[C@@H]1CSC[C@@H]1O 161556590 344193279 /nfs/dbraw/zinc/19/32/79/344193279.db2.gz CEQFPMLZWSUPCH-BDAKNGLRSA-N 0 0 170.277 1.514 10 30 ADEERN CC#CCC[C@@H]1CSC[C@H]1O 161556873 344193571 /nfs/dbraw/zinc/19/35/71/344193571.db2.gz CEQFPMLZWSUPCH-RKDXNWHRSA-N 0 0 170.277 1.514 10 30 ADEERN N#C[C@@H](c1nccs1)N1CCCC1 161577098 344194068 /nfs/dbraw/zinc/19/40/68/344194068.db2.gz MCDJDNFYCMWMNH-QMMMGPOBSA-N 0 0 193.275 1.804 10 30 ADEERN N#C[C@H](c1nccs1)N1CCCC1 161576964 344194097 /nfs/dbraw/zinc/19/40/97/344194097.db2.gz MCDJDNFYCMWMNH-MRVPVSSYSA-N 0 0 193.275 1.804 10 30 ADEERN CC#CCCn1nc(C)c(N)c1C 161589217 344194449 /nfs/dbraw/zinc/19/44/49/344194449.db2.gz AXDSHHNXDRBYRF-UHFFFAOYSA-N 0 0 177.251 1.496 10 30 ADEERN Cc1cc(C(=NN)NC(C)C)co1 161630641 344195032 /nfs/dbraw/zinc/19/50/32/344195032.db2.gz LDGAIRWOKFVDEX-UHFFFAOYSA-N 0 0 181.239 1.206 10 30 ADEERN Cc1cc(C(=NN)NC(C)(C)C)co1 161630896 344195554 /nfs/dbraw/zinc/19/55/54/344195554.db2.gz OYAHJWNQXSPOAM-UHFFFAOYSA-N 0 0 195.266 1.596 10 30 ADEERN C=CC[C@@H](C)Nc1nccc(N)n1 161663252 344195734 /nfs/dbraw/zinc/19/57/34/344195734.db2.gz JSVOPOSTLMQSQF-SSDOTTSWSA-N 0 0 178.239 1.435 10 30 ADEERN C=C[C@H](C)Nc1nccc(N)n1 161670399 344195790 /nfs/dbraw/zinc/19/57/90/344195790.db2.gz VULSVPLTVSEYRV-LURJTMIESA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@@H](C)Nc1nccc(N)n1 161670560 344195996 /nfs/dbraw/zinc/19/59/96/344195996.db2.gz VULSVPLTVSEYRV-ZCFIWIBFSA-N 0 0 164.212 1.045 10 30 ADEERN CC#CCCc1cnc(N)s1 161691385 344196205 /nfs/dbraw/zinc/19/62/05/344196205.db2.gz YRHDGJQMZYAWAD-UHFFFAOYSA-N 0 0 166.249 1.681 10 30 ADEERN C1CC(C[C@@H]2CO2)C1 161694553 344196410 /nfs/dbraw/zinc/19/64/10/344196410.db2.gz UUOVGVCBKJRGAO-SSDOTTSWSA-N 0 0 112.172 1.575 10 30 ADEERN O=C1C=CO[C@@H](c2cncs2)C1 161719148 344196436 /nfs/dbraw/zinc/19/64/36/344196436.db2.gz NKKOPNOVEDGZGA-SSDOTTSWSA-N 0 0 181.216 1.687 10 30 ADEERN O=C1C=CO[C@@H](c2nccs2)C1 161719399 344196567 /nfs/dbraw/zinc/19/65/67/344196567.db2.gz JLEABAATTWGCRJ-SSDOTTSWSA-N 0 0 181.216 1.687 10 30 ADEERN C1CC(C[C@H]2CO2)C1 161694640 344196644 /nfs/dbraw/zinc/19/66/44/344196644.db2.gz UUOVGVCBKJRGAO-ZETCQYMHSA-N 0 0 112.172 1.575 10 30 ADEERN O=C1C=CO[C@H](c2nccs2)C1 161719285 344196736 /nfs/dbraw/zinc/19/67/36/344196736.db2.gz JLEABAATTWGCRJ-ZETCQYMHSA-N 0 0 181.216 1.687 10 30 ADEERN N#C[C@H]1CCO[C@@H]1c1cncs1 161724886 344196894 /nfs/dbraw/zinc/19/68/94/344196894.db2.gz WZJIGHNXSWMQCU-SVRRBLITSA-N 0 0 180.232 1.744 10 30 ADEERN CCO[C@H](C#N)c1cncs1 161737899 344196917 /nfs/dbraw/zinc/19/69/17/344196917.db2.gz DNIXSEKOXPGHIH-ZCFIWIBFSA-N 0 0 168.221 1.744 10 30 ADEERN N#C[C@@H]1CCO[C@H]1c1cncs1 161724793 344196956 /nfs/dbraw/zinc/19/69/56/344196956.db2.gz WZJIGHNXSWMQCU-POYBYMJQSA-N 0 0 180.232 1.744 10 30 ADEERN CO[C@H](C#N)c1cncs1 161737327 344197063 /nfs/dbraw/zinc/19/70/63/344197063.db2.gz OAOOSHFHMZNKII-RXMQYKEDSA-N 0 0 154.194 1.354 10 30 ADEERN CCO[C@@H](C#N)c1cncs1 161737761 344197077 /nfs/dbraw/zinc/19/70/77/344197077.db2.gz DNIXSEKOXPGHIH-LURJTMIESA-N 0 0 168.221 1.744 10 30 ADEERN N#C[C@H]1CCO[C@H]1c1cncs1 161724964 344197150 /nfs/dbraw/zinc/19/71/50/344197150.db2.gz WZJIGHNXSWMQCU-HTRCEHHLSA-N 0 0 180.232 1.744 10 30 ADEERN N#C[C@@H]1CCO[C@@H]1c1cncs1 161724678 344197167 /nfs/dbraw/zinc/19/71/67/344197167.db2.gz WZJIGHNXSWMQCU-XPUUQOCRSA-N 0 0 180.232 1.744 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1cncs1 161760968 344197300 /nfs/dbraw/zinc/19/73/00/344197300.db2.gz NWTOATVVMAJZFO-FSPLSTOPSA-N 0 0 168.221 1.336 10 30 ADEERN C[C@H](C#N)[C@H](O)c1cncs1 161761121 344197328 /nfs/dbraw/zinc/19/73/28/344197328.db2.gz NWTOATVVMAJZFO-VDTYLAMSSA-N 0 0 168.221 1.336 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1nccs1 161770260 344197349 /nfs/dbraw/zinc/19/73/49/344197349.db2.gz WCWHSEIUSBNPST-BQBZGAKWSA-N 0 0 182.248 1.726 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1cncs1 161762500 344197364 /nfs/dbraw/zinc/19/73/64/344197364.db2.gz PEWYQWOCWAMAHW-SVRRBLITSA-N 0 0 182.248 1.726 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1cncs1 161762388 344197425 /nfs/dbraw/zinc/19/74/25/344197425.db2.gz PEWYQWOCWAMAHW-XPUUQOCRSA-N 0 0 182.248 1.726 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1nccs1 161770656 344197488 /nfs/dbraw/zinc/19/74/88/344197488.db2.gz WCWHSEIUSBNPST-RNFRBKRXSA-N 0 0 182.248 1.726 10 30 ADEERN CC(C)(C#N)[C@@H](O)c1cncs1 161759483 344197525 /nfs/dbraw/zinc/19/75/25/344197525.db2.gz BMXSPJHJMZBMFT-ZETCQYMHSA-N 0 0 182.248 1.726 10 30 ADEERN CC(C)(C#N)[C@H](O)c1cncs1 161759331 344197563 /nfs/dbraw/zinc/19/75/63/344197563.db2.gz BMXSPJHJMZBMFT-SSDOTTSWSA-N 0 0 182.248 1.726 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1cncs1 161761389 344197623 /nfs/dbraw/zinc/19/76/23/344197623.db2.gz NWTOATVVMAJZFO-IYSWYEEDSA-N 0 0 168.221 1.336 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1cncs1 161761246 344197671 /nfs/dbraw/zinc/19/76/71/344197671.db2.gz NWTOATVVMAJZFO-CAHLUQPWSA-N 0 0 168.221 1.336 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1cncs1 161762638 344197680 /nfs/dbraw/zinc/19/76/80/344197680.db2.gz PEWYQWOCWAMAHW-POYBYMJQSA-N 0 0 182.248 1.726 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1nccs1 161770516 344197695 /nfs/dbraw/zinc/19/76/95/344197695.db2.gz WCWHSEIUSBNPST-NKWVEPMBSA-N 0 0 182.248 1.726 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1cncs1 161762796 344197717 /nfs/dbraw/zinc/19/77/17/344197717.db2.gz PEWYQWOCWAMAHW-HTRCEHHLSA-N 0 0 182.248 1.726 10 30 ADEERN C=CCC(=O)Nc1ccnc(Cl)n1 161776599 344197749 /nfs/dbraw/zinc/19/77/49/344197749.db2.gz LIADSWXHKAPYIS-UHFFFAOYSA-N 0 0 197.625 1.645 10 30 ADEERN CC#CCC[C@H](O)c1cnc(C)cn1 161854703 344199203 /nfs/dbraw/zinc/19/92/03/344199203.db2.gz MJLNQPGNKCZKHV-NSHDSACASA-N 0 0 190.246 1.622 10 30 ADEERN CC#CCC[C@H](O)[C@@H]1CCSC1 161858027 344199252 /nfs/dbraw/zinc/19/92/52/344199252.db2.gz OAOVDHDMINMHLC-ZJUUUORDSA-N 0 0 184.304 1.904 10 30 ADEERN CC#CCC[C@@H](O)[C@@H]1CCSC1 161858149 344199280 /nfs/dbraw/zinc/19/92/80/344199280.db2.gz OAOVDHDMINMHLC-NXEZZACHSA-N 0 0 184.304 1.904 10 30 ADEERN CC#CCC[C@@H](O)[C@H]1CCSC1 161858399 344199384 /nfs/dbraw/zinc/19/93/84/344199384.db2.gz OAOVDHDMINMHLC-VHSXEESVSA-N 0 0 184.304 1.904 10 30 ADEERN CC#CCC[C@@H](O)c1cnc(C)cn1 161854833 344199419 /nfs/dbraw/zinc/19/94/19/344199419.db2.gz MJLNQPGNKCZKHV-LLVKDONJSA-N 0 0 190.246 1.622 10 30 ADEERN CC#CCC[C@H](O)[C@H]1CCSC1 161858268 344199451 /nfs/dbraw/zinc/19/94/51/344199451.db2.gz OAOVDHDMINMHLC-UWVGGRQHSA-N 0 0 184.304 1.904 10 30 ADEERN C[C@H]1C[C@@H](c2nc(C#N)c(N)o2)CO1 161868314 344199883 /nfs/dbraw/zinc/19/98/83/344199883.db2.gz UHWVBFCXZZFYQM-NTSWFWBYSA-N 0 0 193.206 1.021 10 30 ADEERN C[C@@H]1C[C@@H](c2nc(C#N)c(N)o2)CO1 161868157 344200030 /nfs/dbraw/zinc/20/00/30/344200030.db2.gz UHWVBFCXZZFYQM-PHDIDXHHSA-N 0 0 193.206 1.021 10 30 ADEERN C[C@@H]1C[C@H](c2nc(C#N)c(N)o2)CO1 161867848 344200047 /nfs/dbraw/zinc/20/00/47/344200047.db2.gz UHWVBFCXZZFYQM-RITPCOANSA-N 0 0 193.206 1.021 10 30 ADEERN C[C@H]1C[C@H](c2nc(C#N)c(N)o2)CO1 161868005 344200051 /nfs/dbraw/zinc/20/00/51/344200051.db2.gz UHWVBFCXZZFYQM-WDSKDSINSA-N 0 0 193.206 1.021 10 30 ADEERN O=C(C1=COCCC1)c1cnns1 161913262 344200577 /nfs/dbraw/zinc/20/05/77/344200577.db2.gz ATBSPNMCCRAQMA-UHFFFAOYSA-N 0 0 196.231 1.415 10 30 ADEERN O=C(C1=COCCC1)c1cnsn1 161908166 344200605 /nfs/dbraw/zinc/20/06/05/344200605.db2.gz WMBOPVOTBXCGKC-UHFFFAOYSA-N 0 0 196.231 1.415 10 30 ADEERN CC#CCCC(=O)c1ccnnc1 162011083 344202015 /nfs/dbraw/zinc/20/20/15/344202015.db2.gz SKQSYKNHPMGIEH-UHFFFAOYSA-N 0 0 174.203 1.463 10 30 ADEERN CC#CCCC(=O)c1cnsn1 162003318 344202160 /nfs/dbraw/zinc/20/21/60/344202160.db2.gz YNSIJMXJURQLOS-UHFFFAOYSA-N 0 0 180.232 1.524 10 30 ADEERN CC#CCCC(=O)c1cnc(C)cn1 162002500 344202161 /nfs/dbraw/zinc/20/21/61/344202161.db2.gz FKNQREFMAOFXDX-UHFFFAOYSA-N 0 0 188.230 1.771 10 30 ADEERN COc1cccc(Cl)c1[C@@H](N)C#N 162022969 344202492 /nfs/dbraw/zinc/20/24/92/344202492.db2.gz IONHTJFUKFCKQM-ZETCQYMHSA-N 0 0 196.637 1.872 10 30 ADEERN COc1cccc(Cl)c1[C@H](N)C#N 162022830 344202595 /nfs/dbraw/zinc/20/25/95/344202595.db2.gz IONHTJFUKFCKQM-SSDOTTSWSA-N 0 0 196.637 1.872 10 30 ADEERN C[C@@H](C#N)C(=O)[C@@H]1CO[C@H](C)C1 162106959 344203675 /nfs/dbraw/zinc/20/36/75/344203675.db2.gz IWVVWHDENWAYEC-RNJXMRFFSA-N 0 0 167.208 1.140 10 30 ADEERN C[C@@H](C#N)C(=O)[C@H]1CO[C@H](C)C1 162107234 344204031 /nfs/dbraw/zinc/20/40/31/344204031.db2.gz IWVVWHDENWAYEC-XLPZGREQSA-N 0 0 167.208 1.140 10 30 ADEERN C#CC[C@@H](O)c1c(C)nn(C)c1C 162204795 344204749 /nfs/dbraw/zinc/20/47/49/344204749.db2.gz DFQITMGPVYZJLF-SECBINFHSA-N 0 0 178.235 1.094 10 30 ADEERN C#CC[C@@H](O)[C@H]1CCSC1 162203007 344204855 /nfs/dbraw/zinc/20/48/55/344204855.db2.gz UBHNKHOQJZHYJH-JGVFFNPUSA-N 0 0 156.250 1.124 10 30 ADEERN C#CC[C@H](O)c1c(C)nn(C)c1C 162204895 344204943 /nfs/dbraw/zinc/20/49/43/344204943.db2.gz DFQITMGPVYZJLF-VIFPVBQESA-N 0 0 178.235 1.094 10 30 ADEERN C#CC[C@H](O)[C@H]1CCSC1 162202913 344204945 /nfs/dbraw/zinc/20/49/45/344204945.db2.gz UBHNKHOQJZHYJH-YUMQZZPRSA-N 0 0 156.250 1.124 10 30 ADEERN C#CC[C@@H](O)c1snnc1CC 162197019 344204956 /nfs/dbraw/zinc/20/49/56/344204956.db2.gz FJAFQOKUXZQGBE-SSDOTTSWSA-N 0 0 182.248 1.157 10 30 ADEERN C#CC[C@H](O)c1snnc1CC 162197127 344204989 /nfs/dbraw/zinc/20/49/89/344204989.db2.gz FJAFQOKUXZQGBE-ZETCQYMHSA-N 0 0 182.248 1.157 10 30 ADEERN C#CC[C@@H](O)[C@@H]1CCSC1 162202803 344204993 /nfs/dbraw/zinc/20/49/93/344204993.db2.gz UBHNKHOQJZHYJH-HTQZYQBOSA-N 0 0 156.250 1.124 10 30 ADEERN C=CCC(=O)Nc1cncc(Cl)n1 162217542 344205197 /nfs/dbraw/zinc/20/51/97/344205197.db2.gz GZKKZIJXGIFJSS-UHFFFAOYSA-N 0 0 197.625 1.645 10 30 ADEERN C#CC(=O)Nc1cccc(Cl)n1 162223035 344205227 /nfs/dbraw/zinc/20/52/27/344205227.db2.gz PUBHUUKLAMJGME-UHFFFAOYSA-N 0 0 180.594 1.307 10 30 ADEERN C#CC[C@@H](O)c1cncc(F)c1 162206544 344205258 /nfs/dbraw/zinc/20/52/58/344205258.db2.gz NQNMXQBWJPHWGY-SECBINFHSA-N 0 0 165.167 1.277 10 30 ADEERN CN[C@@H](C#N)c1ccc(C)nc1 162280421 344205590 /nfs/dbraw/zinc/20/55/90/344205590.db2.gz VFEYFQCBCCEHPS-VIFPVBQESA-N 0 0 161.208 1.174 10 30 ADEERN Cc1ccc([C@H](C#N)NC(C)C)cn1 162281285 344205611 /nfs/dbraw/zinc/20/56/11/344205611.db2.gz CMTIVKZUZZBGTL-NSHDSACASA-N 0 0 189.262 1.953 10 30 ADEERN C#CC[C@H](O)c1ccc(C)nc1 162326708 344205677 /nfs/dbraw/zinc/20/56/77/344205677.db2.gz UIXWGGDYLTYLOG-JTQLQIEISA-N 0 0 161.204 1.447 10 30 ADEERN C=C[C@H](O)c1ccc(C)nc1 162326148 344205794 /nfs/dbraw/zinc/20/57/94/344205794.db2.gz OQLMLAMJIWECNN-VIFPVBQESA-N 0 0 149.193 1.609 10 30 ADEERN Cc1ccc([C@H](C#N)N(C)C)cn1 162333570 344205827 /nfs/dbraw/zinc/20/58/27/344205827.db2.gz SKBQEYFBTFVPTO-JTQLQIEISA-N 0 0 175.235 1.516 10 30 ADEERN C#CC[C@@H](O)c1ccc(C)nc1 162326573 344205849 /nfs/dbraw/zinc/20/58/49/344205849.db2.gz UIXWGGDYLTYLOG-SNVBAGLBSA-N 0 0 161.204 1.447 10 30 ADEERN Cc1ccc([C@@H](C#N)NC(C)C)cn1 162281163 344205926 /nfs/dbraw/zinc/20/59/26/344205926.db2.gz CMTIVKZUZZBGTL-LLVKDONJSA-N 0 0 189.262 1.953 10 30 ADEERN Cc1ccc([C@@H](C#N)N(C)C)cn1 162333466 344205954 /nfs/dbraw/zinc/20/59/54/344205954.db2.gz SKBQEYFBTFVPTO-SNVBAGLBSA-N 0 0 175.235 1.516 10 30 ADEERN C=C[C@@H](O)c1ccc(C)nc1 162326026 344205970 /nfs/dbraw/zinc/20/59/70/344205970.db2.gz OQLMLAMJIWECNN-SECBINFHSA-N 0 0 149.193 1.609 10 30 ADEERN CN[C@H](C#N)c1ccc(C)nc1 162280310 344205992 /nfs/dbraw/zinc/20/59/92/344205992.db2.gz VFEYFQCBCCEHPS-SECBINFHSA-N 0 0 161.208 1.174 10 30 ADEERN COc1cccc(OC)c1C#CCO 162345135 344206515 /nfs/dbraw/zinc/20/65/15/344206515.db2.gz HTNJYCGJRYPJRA-UHFFFAOYSA-N 0 0 192.214 1.048 10 30 ADEERN CCN(CC#N)CCOC(C)(C)C 162370173 344206794 /nfs/dbraw/zinc/20/67/94/344206794.db2.gz GVGGQQBEZUKRME-UHFFFAOYSA-N 0 0 184.283 1.647 10 30 ADEERN N#Cc1cccc2c1NC(=O)CS2 162405315 344207371 /nfs/dbraw/zinc/20/73/71/344207371.db2.gz OXTGLQAWWRVERH-UHFFFAOYSA-N 0 0 190.227 1.602 10 30 ADEERN C[C@H](CO)Sc1cccnc1C#N 162421118 344207904 /nfs/dbraw/zinc/20/79/04/344207904.db2.gz RQCFGUMNLFNUPZ-SSDOTTSWSA-N 0 0 194.259 1.426 10 30 ADEERN C[C@H](CO)SCCC#N 162422253 344207921 /nfs/dbraw/zinc/20/79/21/344207921.db2.gz XIRVNVKJKVZTDA-ZCFIWIBFSA-N 0 0 145.227 1.014 10 30 ADEERN Cc1ccncc1CNC[C@@H](C)C#N 162426899 344207938 /nfs/dbraw/zinc/20/79/38/344207938.db2.gz YJNYUKHEMGMPFE-VIFPVBQESA-N 0 0 189.262 1.639 10 30 ADEERN C[C@@H](CO)Sc1ccc(C#N)nc1 162418286 344207959 /nfs/dbraw/zinc/20/79/59/344207959.db2.gz LGRWSXIZIYBAQU-ZETCQYMHSA-N 0 0 194.259 1.426 10 30 ADEERN C[C@H](CO)S[C@@H]1CCC[C@@H]1C#N 162423925 344208002 /nfs/dbraw/zinc/20/80/02/344208002.db2.gz NYTYRWZVKZYCBM-IWSPIJDZSA-N 0 0 185.292 1.793 10 30 ADEERN C[C@H](CO)S[C@H]1CCC[C@@H]1C#N 162424125 344208045 /nfs/dbraw/zinc/20/80/45/344208045.db2.gz NYTYRWZVKZYCBM-HLTSFMKQSA-N 0 0 185.292 1.793 10 30 ADEERN Cc1ccc([C@H]2OCC[C@@H]2C#N)cn1 162428485 344208060 /nfs/dbraw/zinc/20/80/60/344208060.db2.gz BNQVETUVAFLRSG-KOLCDFICSA-N 0 0 188.230 1.991 10 30 ADEERN Cc1ccncc1CNC[C@H](C)C#N 162427007 344208068 /nfs/dbraw/zinc/20/80/68/344208068.db2.gz YJNYUKHEMGMPFE-SECBINFHSA-N 0 0 189.262 1.639 10 30 ADEERN C[C@@H](CO)Sc1cccnc1C#N 162420971 344208101 /nfs/dbraw/zinc/20/81/01/344208101.db2.gz RQCFGUMNLFNUPZ-ZETCQYMHSA-N 0 0 194.259 1.426 10 30 ADEERN Cc1ccc([C@@H]2OCC[C@@H]2C#N)cn1 162428601 344208106 /nfs/dbraw/zinc/20/81/06/344208106.db2.gz BNQVETUVAFLRSG-MWLCHTKSSA-N 0 0 188.230 1.991 10 30 ADEERN Cc1ccc([C@@H](O)[C@@H](C)C#N)cn1 162449495 344208442 /nfs/dbraw/zinc/20/84/42/344208442.db2.gz NHMZBXLHTWKCJX-XVKPBYJWSA-N 0 0 176.219 1.583 10 30 ADEERN Cc1ccc([C@H](O)[C@H](C)C#N)cn1 162449614 344208496 /nfs/dbraw/zinc/20/84/96/344208496.db2.gz NHMZBXLHTWKCJX-GMSGAONNSA-N 0 0 176.219 1.583 10 30 ADEERN Cc1ccc([C@@H](O)[C@H](C)C#N)cn1 162449736 344208545 /nfs/dbraw/zinc/20/85/45/344208545.db2.gz NHMZBXLHTWKCJX-XCBNKYQSSA-N 0 0 176.219 1.583 10 30 ADEERN Cc1ccc([C@H](O)[C@@H](C)C#N)cn1 162449393 344208594 /nfs/dbraw/zinc/20/85/94/344208594.db2.gz NHMZBXLHTWKCJX-OIBJUYFYSA-N 0 0 176.219 1.583 10 30 ADEERN C#Cc1cc(NC(C)C)ccn1 162487991 344209079 /nfs/dbraw/zinc/20/90/79/344209079.db2.gz IVFJREAPOZPDEO-UHFFFAOYSA-N 0 0 160.220 1.883 10 30 ADEERN C#CC(=O)c1cc(C)cc(F)c1 162527673 344209510 /nfs/dbraw/zinc/20/95/10/344209510.db2.gz BSLBLVNBCYMJQX-UHFFFAOYSA-N 0 0 162.163 1.950 10 30 ADEERN C#CCNC(=O)[C@]1(C)CCCS1 162545585 344209912 /nfs/dbraw/zinc/20/99/12/344209912.db2.gz KWVAGJNHCRQOEP-VIFPVBQESA-N 0 0 183.276 1.022 10 30 ADEERN C#C[C@H](C)Nc1ncccc1C#N 162544061 344209931 /nfs/dbraw/zinc/20/99/31/344209931.db2.gz FGHXKEPAJINAFQ-QMMMGPOBSA-N 0 0 171.203 1.387 10 30 ADEERN C#CCNC(=O)[C@@]1(C)CCCS1 162545483 344209935 /nfs/dbraw/zinc/20/99/35/344209935.db2.gz KWVAGJNHCRQOEP-SECBINFHSA-N 0 0 183.276 1.022 10 30 ADEERN C=CCNC(=O)[C@@]1(C)CCCS1 162544769 344210011 /nfs/dbraw/zinc/21/00/11/344210011.db2.gz RXAPSNKLVPEDOV-SECBINFHSA-N 0 0 185.292 1.574 10 30 ADEERN C#C[C@@H](C)Nc1ncccc1C#N 162544190 344210013 /nfs/dbraw/zinc/21/00/13/344210013.db2.gz FGHXKEPAJINAFQ-MRVPVSSYSA-N 0 0 171.203 1.387 10 30 ADEERN C=CCNC(=O)[C@]1(C)CCCS1 162544875 344210015 /nfs/dbraw/zinc/21/00/15/344210015.db2.gz RXAPSNKLVPEDOV-VIFPVBQESA-N 0 0 185.292 1.574 10 30 ADEERN C[C@@](N)(C#N)Cc1cccc(F)c1 162581219 344210341 /nfs/dbraw/zinc/21/03/41/344210341.db2.gz BRMKWPBTCDGVCV-JTQLQIEISA-N 0 0 178.210 1.609 10 30 ADEERN N#Cc1ccc(N)c2ncccc12 162573311 344210357 /nfs/dbraw/zinc/21/03/57/344210357.db2.gz GZOKMBOFGADTAY-UHFFFAOYSA-N 0 0 169.187 1.689 10 30 ADEERN C#C[C@](C)(O)Cc1ccccc1F 162605586 344210737 /nfs/dbraw/zinc/21/07/37/344210737.db2.gz WGPLTJKEZWSEOL-NSHDSACASA-N 0 0 178.206 1.752 10 30 ADEERN C#C[C@@](C)(O)Cc1ccccc1F 162605713 344210867 /nfs/dbraw/zinc/21/08/67/344210867.db2.gz WGPLTJKEZWSEOL-LLVKDONJSA-N 0 0 178.206 1.752 10 30 ADEERN CCN(CCC#N)Cc1cncs1 162704190 344212266 /nfs/dbraw/zinc/21/22/66/344212266.db2.gz XMIAHBHQAZZODK-UHFFFAOYSA-N 0 0 195.291 1.879 10 30 ADEERN CC(C)(C)OCCn1ccnc1C#N 162712955 344212599 /nfs/dbraw/zinc/21/25/99/344212599.db2.gz DMNHSDZKUALTNT-UHFFFAOYSA-N 0 0 193.250 1.570 10 30 ADEERN Cc1nnc(N=[N+]=[N-])nc1C 162724355 344212726 /nfs/dbraw/zinc/21/27/26/344212726.db2.gz OESYMHMKTJFUKZ-UHFFFAOYSA-N 0 0 150.145 1.430 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)C(C)(C)C 162749336 344212952 /nfs/dbraw/zinc/21/29/52/344212952.db2.gz JUUJZIXAJQWYPJ-YUMQZZPRSA-N 0 0 154.257 1.923 10 30 ADEERN C[C@@H](C#N)N[C@H](C)C(C)(C)C 162749573 344213171 /nfs/dbraw/zinc/21/31/71/344213171.db2.gz JUUJZIXAJQWYPJ-JGVFFNPUSA-N 0 0 154.257 1.923 10 30 ADEERN C[C@H](C#N)N[C@H](C)C(C)(C)C 162749713 344213247 /nfs/dbraw/zinc/21/32/47/344213247.db2.gz JUUJZIXAJQWYPJ-HTQZYQBOSA-N 0 0 154.257 1.923 10 30 ADEERN C#CC(=O)c1ccc(N(C)C)cc1 162808631 344213809 /nfs/dbraw/zinc/21/38/09/344213809.db2.gz OTCFDQCSGVNLPU-UHFFFAOYSA-N 0 0 173.215 1.569 10 30 ADEERN C#CC(=O)[C@@H](C)CCC 162800450 344213830 /nfs/dbraw/zinc/21/38/30/344213830.db2.gz PYEZHYUJYAQECU-ZETCQYMHSA-N 0 0 124.183 1.625 10 30 ADEERN C#CC(=O)c1ccc(C)s1 162808397 344213862 /nfs/dbraw/zinc/21/38/62/344213862.db2.gz IGGDXFDXDXOTRK-UHFFFAOYSA-N 0 0 150.202 1.872 10 30 ADEERN C#CC(=O)c1sccc1C 162800730 344213876 /nfs/dbraw/zinc/21/38/76/344213876.db2.gz OPDNKOSAXCATPX-UHFFFAOYSA-N 0 0 150.202 1.872 10 30 ADEERN C[C@H]1CCCC[C@@]1(O)CC=O 162791567 344213958 /nfs/dbraw/zinc/21/39/58/344213958.db2.gz MBFBUGIUDIDFAE-DTWKUNHWSA-N 0 0 156.225 1.517 10 30 ADEERN C#CC(=O)c1ccc(C)o1 162807429 344213961 /nfs/dbraw/zinc/21/39/61/344213961.db2.gz LWUFXKLJCLGJBE-UHFFFAOYSA-N 0 0 134.134 1.404 10 30 ADEERN C[C@@H]1CCCC[C@]1(O)CC=O 162791181 344213964 /nfs/dbraw/zinc/21/39/64/344213964.db2.gz MBFBUGIUDIDFAE-BDAKNGLRSA-N 0 0 156.225 1.517 10 30 ADEERN C#CC(=O)[C@@H](C)C(C)C 162806139 344213968 /nfs/dbraw/zinc/21/39/68/344213968.db2.gz ARRWPAVHMMHOOS-ZETCQYMHSA-N 0 0 124.183 1.481 10 30 ADEERN C#CC(=O)[C@H](C)C(C)C 162806035 344213977 /nfs/dbraw/zinc/21/39/77/344213977.db2.gz ARRWPAVHMMHOOS-SSDOTTSWSA-N 0 0 124.183 1.481 10 30 ADEERN O=CC[C@@H](O)c1ccccc1F 162790883 344213993 /nfs/dbraw/zinc/21/39/93/344213993.db2.gz GTQFMKUVXDAEBS-SECBINFHSA-N 0 0 168.167 1.448 10 30 ADEERN C=CC(=O)c1cnccc1C 162804413 344213997 /nfs/dbraw/zinc/21/39/97/344213997.db2.gz CDMLJVVUSSPHCO-UHFFFAOYSA-N 0 0 147.177 1.759 10 30 ADEERN C#CC(=O)[C@H](C)CCC 162800327 344214010 /nfs/dbraw/zinc/21/40/10/344214010.db2.gz PYEZHYUJYAQECU-SSDOTTSWSA-N 0 0 124.183 1.625 10 30 ADEERN C[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C 162799435 344214021 /nfs/dbraw/zinc/21/40/21/344214021.db2.gz KLLFVSDRKKYAPE-MRVPVSSYSA-N 0 0 194.278 1.841 10 30 ADEERN C#CC(=O)C(CC)CC 162809482 344214038 /nfs/dbraw/zinc/21/40/38/344214038.db2.gz DZADOHRMXRKTHY-UHFFFAOYSA-N 0 0 124.183 1.625 10 30 ADEERN O=CC[C@H](O)c1ccc(F)cc1 162793668 344214049 /nfs/dbraw/zinc/21/40/49/344214049.db2.gz HMTRMYRZUVVEOM-VIFPVBQESA-N 0 0 168.167 1.448 10 30 ADEERN N#Cc1ccc([C@H](O)CC=O)cc1 162794251 344214062 /nfs/dbraw/zinc/21/40/62/344214062.db2.gz QYDBGIGWZOAXRM-SNVBAGLBSA-N 0 0 175.187 1.181 10 30 ADEERN C[C@H](NC(=O)C1(C#N)CC1)C(C)(C)C 162799288 344214067 /nfs/dbraw/zinc/21/40/67/344214067.db2.gz KLLFVSDRKKYAPE-QMMMGPOBSA-N 0 0 194.278 1.841 10 30 ADEERN O=CC[C@@H](O)c1ccc(F)cc1 162793564 344214085 /nfs/dbraw/zinc/21/40/85/344214085.db2.gz HMTRMYRZUVVEOM-SECBINFHSA-N 0 0 168.167 1.448 10 30 ADEERN O=CCC1(O)CCCCCC1 162791727 344214103 /nfs/dbraw/zinc/21/41/03/344214103.db2.gz AWZVDZKFEQBFHY-UHFFFAOYSA-N 0 0 156.225 1.661 10 30 ADEERN C[C@H]1CCCC[C@]1(O)CC=O 162791315 344214121 /nfs/dbraw/zinc/21/41/21/344214121.db2.gz MBFBUGIUDIDFAE-IUCAKERBSA-N 0 0 156.225 1.517 10 30 ADEERN N#Cc1ccc([C@@H](O)CC=O)cc1 162794377 344214135 /nfs/dbraw/zinc/21/41/35/344214135.db2.gz QYDBGIGWZOAXRM-JTQLQIEISA-N 0 0 175.187 1.181 10 30 ADEERN O=CC[C@@]1(O)CCc2ccccc2C1 162792698 344214141 /nfs/dbraw/zinc/21/41/41/344214141.db2.gz VMMGLPFJMZJPSJ-LBPRGKRZSA-N 0 0 190.242 1.495 10 30 ADEERN O=CC[C@H](O)c1ccccc1F 162791000 344214155 /nfs/dbraw/zinc/21/41/55/344214155.db2.gz GTQFMKUVXDAEBS-VIFPVBQESA-N 0 0 168.167 1.448 10 30 ADEERN C[C@@H]1CCCC[C@@]1(O)CC=O 162791439 344214167 /nfs/dbraw/zinc/21/41/67/344214167.db2.gz MBFBUGIUDIDFAE-RKDXNWHRSA-N 0 0 156.225 1.517 10 30 ADEERN C#CC(=O)C1(C)CCCC1 162799209 344214169 /nfs/dbraw/zinc/21/41/69/344214169.db2.gz WOAMYUUHWFYUJS-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN O=CC[C@]1(O)CCc2ccccc2C1 162792833 344214171 /nfs/dbraw/zinc/21/41/71/344214171.db2.gz VMMGLPFJMZJPSJ-GFCCVEGCSA-N 0 0 190.242 1.495 10 30 ADEERN C=CCC(=O)C1=CCCCO1 162809177 344214178 /nfs/dbraw/zinc/21/41/78/344214178.db2.gz XNVFVYHTDFJLIJ-UHFFFAOYSA-N 0 0 152.193 1.826 10 30 ADEERN O=CC[C@]1(O)CCc2ccccc21 162817262 344214641 /nfs/dbraw/zinc/21/46/41/344214641.db2.gz ICMSJKZBXNFKRZ-LLVKDONJSA-N 0 0 176.215 1.409 10 30 ADEERN O=CC[C@@]1(O)CCc2ccccc21 162817150 344214694 /nfs/dbraw/zinc/21/46/94/344214694.db2.gz ICMSJKZBXNFKRZ-NSHDSACASA-N 0 0 176.215 1.409 10 30 ADEERN C[C@H](N1C[C@@H](C#N)CC1=O)C(C)(C)C 162911025 344215487 /nfs/dbraw/zinc/21/54/87/344215487.db2.gz JKTDTCPAMVSPCI-DTWKUNHWSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H](N1C[C@@H](C#N)CC1=O)C(C)(C)C 162911161 344215780 /nfs/dbraw/zinc/21/57/80/344215780.db2.gz JKTDTCPAMVSPCI-RKDXNWHRSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@H](N1C[C@H](C#N)CC1=O)C(C)(C)C 162910800 344215969 /nfs/dbraw/zinc/21/59/69/344215969.db2.gz JKTDTCPAMVSPCI-IUCAKERBSA-N 0 0 194.278 1.793 10 30 ADEERN COc1cc(NCC#N)ccc1F 162923718 344216390 /nfs/dbraw/zinc/21/63/90/344216390.db2.gz VBRVVEXRGPVTDE-UHFFFAOYSA-N 0 0 180.182 1.770 10 30 ADEERN C#Cc1ccc(F)c(OC)c1 162945448 344216434 /nfs/dbraw/zinc/21/64/34/344216434.db2.gz JAILRMQALLZIEY-UHFFFAOYSA-N 0 0 150.152 1.816 10 30 ADEERN C[C@@H](NC(=O)CS)C(C)(C)C 162936240 344216702 /nfs/dbraw/zinc/21/67/02/344216702.db2.gz WFALIFZAUXRIIT-ZCFIWIBFSA-N 0 0 175.297 1.467 10 30 ADEERN C[C@H](NC(=O)CS)C(C)(C)C 162936108 344216718 /nfs/dbraw/zinc/21/67/18/344216718.db2.gz WFALIFZAUXRIIT-LURJTMIESA-N 0 0 175.297 1.467 10 30 ADEERN C#CCOc1c(N)cccc1F 163022400 344218108 /nfs/dbraw/zinc/21/81/08/344218108.db2.gz FSUIHQHGDQFNLI-UHFFFAOYSA-N 0 0 165.167 1.420 10 30 ADEERN C[C@H](C#N)Oc1c(N)cccc1F 163022257 344218148 /nfs/dbraw/zinc/21/81/48/344218148.db2.gz MFZVJAXATBSRLM-ZCFIWIBFSA-N 0 0 180.182 1.699 10 30 ADEERN N#CCOc1c(N)cccc1F 163021122 344218161 /nfs/dbraw/zinc/21/81/61/344218161.db2.gz BMUCUOVVADRLHJ-UHFFFAOYSA-N 0 0 166.155 1.310 10 30 ADEERN C[C@@H](C#N)Oc1c(N)cccc1F 163022162 344218399 /nfs/dbraw/zinc/21/83/99/344218399.db2.gz MFZVJAXATBSRLM-LURJTMIESA-N 0 0 180.182 1.699 10 30 ADEERN CO/N=C1/CCc2c(O)cccc21 163061677 344218701 /nfs/dbraw/zinc/21/87/01/344218701.db2.gz NNTUTWKRDUSVIX-LUAWRHEFSA-N 0 0 177.203 1.689 10 30 ADEERN CONCc1cc(F)cc(C#N)c1 163041109 344218705 /nfs/dbraw/zinc/21/87/05/344218705.db2.gz ILUWKTUFLLTLPZ-UHFFFAOYSA-N 0 0 180.182 1.348 10 30 ADEERN C#CCCCN1CCCC[C@H]1C#N 163113287 344219272 /nfs/dbraw/zinc/21/92/72/344219272.db2.gz WIBVEZYPQSGJBW-NSHDSACASA-N 0 0 176.263 1.778 10 30 ADEERN C#CCCCN1CCCC[C@@H]1C#N 163113161 344219362 /nfs/dbraw/zinc/21/93/62/344219362.db2.gz WIBVEZYPQSGJBW-LLVKDONJSA-N 0 0 176.263 1.778 10 30 ADEERN Cc1cc(N=[N+]=[N-])nn1C 163124868 344219886 /nfs/dbraw/zinc/21/98/86/344219886.db2.gz JRCPMSQRYLAEHH-UHFFFAOYSA-N 0 0 137.146 1.670 10 30 ADEERN N#Cc1cccc(N2CC=CCC2)n1 163144577 344219920 /nfs/dbraw/zinc/21/99/20/344219920.db2.gz HOBJFKFKBGWEHC-UHFFFAOYSA-N 0 0 185.230 1.720 10 30 ADEERN C#CCCC[C@]1(O)CCO[C@@H](C)C1 163248182 344220807 /nfs/dbraw/zinc/22/08/07/344220807.db2.gz WWAYFUOXULGKMA-QWRGUYRKSA-N 0 0 182.263 1.720 10 30 ADEERN C#CCCC[C@]1(O)CCCOCC1 163258520 344220777 /nfs/dbraw/zinc/22/07/77/344220777.db2.gz WIOGCTUJJJXBJP-NSHDSACASA-N 0 0 182.263 1.722 10 30 ADEERN C#CCCC[C@](C)(O)CC 163217753 344220813 /nfs/dbraw/zinc/22/08/13/344220813.db2.gz YSHIEFXYLONHIP-SECBINFHSA-N 0 0 140.226 1.951 10 30 ADEERN C#CCCCC1(O)CCC1 163267460 344220819 /nfs/dbraw/zinc/22/08/19/344220819.db2.gz MUICBQPKSIRALR-UHFFFAOYSA-N 0 0 138.210 1.705 10 30 ADEERN C#CCCC[C@@]1(O)CCO[C@H](C)C1 163248294 344220841 /nfs/dbraw/zinc/22/08/41/344220841.db2.gz WWAYFUOXULGKMA-GHMZBOCLSA-N 0 0 182.263 1.720 10 30 ADEERN C#CCCCC1(O)CCOCC1 163222673 344220883 /nfs/dbraw/zinc/22/08/83/344220883.db2.gz PPIGHXGIBJMPID-UHFFFAOYSA-N 0 0 168.236 1.331 10 30 ADEERN C#CCCC[C@@]1(O)CCCOCC1 163258639 344220946 /nfs/dbraw/zinc/22/09/46/344220946.db2.gz WIOGCTUJJJXBJP-LLVKDONJSA-N 0 0 182.263 1.722 10 30 ADEERN C#CCCCC1(O)CCC(=O)CC1 163262527 344221025 /nfs/dbraw/zinc/22/10/25/344221025.db2.gz PRSLGKKGISSVHF-UHFFFAOYSA-N 0 0 180.247 1.664 10 30 ADEERN C#CCCC[C@@](C)(O)CC 163217643 344221034 /nfs/dbraw/zinc/22/10/34/344221034.db2.gz YSHIEFXYLONHIP-VIFPVBQESA-N 0 0 140.226 1.951 10 30 ADEERN C#CCCC[C@@]1(O)CCO[C@@H](C)C1 163248407 344221076 /nfs/dbraw/zinc/22/10/76/344221076.db2.gz WWAYFUOXULGKMA-WDEREUQCSA-N 0 0 182.263 1.720 10 30 ADEERN C#CCCC[C@]1(O)CCO[C@H](C)C1 163248071 344221100 /nfs/dbraw/zinc/22/11/00/344221100.db2.gz WWAYFUOXULGKMA-MNOVXSKESA-N 0 0 182.263 1.720 10 30 ADEERN O=C[C@@H](O)c1ccc2[nH]ccc2c1 163311062 344222145 /nfs/dbraw/zinc/22/21/45/344222145.db2.gz AKEKTDGRUVVQOV-SNVBAGLBSA-N 0 0 175.187 1.400 10 30 ADEERN C[C@H](O)C#Cc1ccccc1N 163341842 344222501 /nfs/dbraw/zinc/22/25/01/344222501.db2.gz MZBKZXATXUQSEZ-QMMMGPOBSA-N 0 0 161.204 1.001 10 30 ADEERN C[C@@H](O)C#Cc1ccccc1N 163341958 344222526 /nfs/dbraw/zinc/22/25/26/344222526.db2.gz MZBKZXATXUQSEZ-MRVPVSSYSA-N 0 0 161.204 1.001 10 30 ADEERN C[C@@H](C#N)NCc1cncs1 163415430 344223611 /nfs/dbraw/zinc/22/36/11/344223611.db2.gz AWKCLIKJSLPBIS-LURJTMIESA-N 0 0 167.237 1.145 10 30 ADEERN C[C@H](C#N)NCc1cncs1 163415557 344223624 /nfs/dbraw/zinc/22/36/24/344223624.db2.gz AWKCLIKJSLPBIS-ZCFIWIBFSA-N 0 0 167.237 1.145 10 30 ADEERN COc1cc(C#N)ccc1NC(N)=O 163452456 344223749 /nfs/dbraw/zinc/22/37/49/344223749.db2.gz GFVXYNNNTSCLJB-UHFFFAOYSA-N 0 0 191.190 1.057 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)C1=COCCC1 163489355 344224178 /nfs/dbraw/zinc/22/41/78/344224178.db2.gz IKVQXWDQHLNLGX-CBAPKCEASA-N 0 0 166.220 1.906 10 30 ADEERN C[C@H]1C[C@H]1C(=O)C1=COCCC1 163489593 344224141 /nfs/dbraw/zinc/22/41/41/344224141.db2.gz IKVQXWDQHLNLGX-IONNQARKSA-N 0 0 166.220 1.906 10 30 ADEERN C[C@@H]1C[C@H]1C(=O)C1=COCCC1 163489472 344224266 /nfs/dbraw/zinc/22/42/66/344224266.db2.gz IKVQXWDQHLNLGX-VXNVDRBHSA-N 0 0 166.220 1.906 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)C1=COCCC1 163489254 344224280 /nfs/dbraw/zinc/22/42/80/344224280.db2.gz IKVQXWDQHLNLGX-APPZFPTMSA-N 0 0 166.220 1.906 10 30 ADEERN CCn1ccnc1C#CCCCO 163522587 344224415 /nfs/dbraw/zinc/22/44/15/344224415.db2.gz IDUNFIJRQMRSEZ-UHFFFAOYSA-N 0 0 178.235 1.027 10 30 ADEERN N#Cc1cncc(C#CCCCO)c1 163526256 344224433 /nfs/dbraw/zinc/22/44/33/344224433.db2.gz WLQJODKQBUHZPL-UHFFFAOYSA-N 0 0 186.214 1.077 10 30 ADEERN Cc1cnccc1C#CCCCO 163523903 344224443 /nfs/dbraw/zinc/22/44/43/344224443.db2.gz ZYKVHQPUNRNFSV-UHFFFAOYSA-N 0 0 175.231 1.514 10 30 ADEERN OCCCC#Cc1ccccc1F 163520212 344224484 /nfs/dbraw/zinc/22/44/84/344224484.db2.gz RDTUMGIBVBELOX-UHFFFAOYSA-N 0 0 178.206 1.950 10 30 ADEERN CCn1ncc(C#CCCCO)c1C 163543423 344224541 /nfs/dbraw/zinc/22/45/41/344224541.db2.gz NMSVDUXCJPDJOJ-UHFFFAOYSA-N 0 0 192.262 1.335 10 30 ADEERN CCc1nn(C)cc1C#CCCCO 163542451 344224552 /nfs/dbraw/zinc/22/45/52/344224552.db2.gz GOBGUIVSLYOROA-UHFFFAOYSA-N 0 0 192.262 1.107 10 30 ADEERN COc1cc(C#N)ccc1NCC#N 163542913 344224650 /nfs/dbraw/zinc/22/46/50/344224650.db2.gz PDPMUZVSXCUCDB-UHFFFAOYSA-N 0 0 187.202 1.502 10 30 ADEERN CCn1nccc1C#CCCCO 163522225 344224654 /nfs/dbraw/zinc/22/46/54/344224654.db2.gz UTYSNBAOZZWTNP-UHFFFAOYSA-N 0 0 178.235 1.027 10 30 ADEERN OCCCC#Cc1cncc(F)c1 163519612 344224662 /nfs/dbraw/zinc/22/46/62/344224662.db2.gz YSVZZXPEICQFCR-UHFFFAOYSA-N 0 0 179.194 1.345 10 30 ADEERN CCn1cc(C#CCCCO)cn1 163519845 344224700 /nfs/dbraw/zinc/22/47/00/344224700.db2.gz CSTGPRIWMRAGKM-UHFFFAOYSA-N 0 0 178.235 1.027 10 30 ADEERN Cc1ccncc1C#CCCCO 163524032 344224704 /nfs/dbraw/zinc/22/47/04/344224704.db2.gz CPPUEICCUGAWMJ-UHFFFAOYSA-N 0 0 175.231 1.514 10 30 ADEERN OCCCC#Cc1ccoc1 163521867 344224755 /nfs/dbraw/zinc/22/47/55/344224755.db2.gz QMHARTCNFWLGMQ-UHFFFAOYSA-N 0 0 150.177 1.404 10 30 ADEERN OCCCC#CCc1nccs1 163525755 344224759 /nfs/dbraw/zinc/22/47/59/344224759.db2.gz IPQHFOCTMWHZLT-UHFFFAOYSA-N 0 0 181.260 1.462 10 30 ADEERN Cc1ccc(C#CCCCO)cn1 163521611 344224761 /nfs/dbraw/zinc/22/47/61/344224761.db2.gz BTAAQWKGTKODIX-UHFFFAOYSA-N 0 0 175.231 1.514 10 30 ADEERN CCn1cc(C#CCCCO)c(C)n1 163542903 344224763 /nfs/dbraw/zinc/22/47/63/344224763.db2.gz POPNLQHDVXHNCP-UHFFFAOYSA-N 0 0 192.262 1.335 10 30 ADEERN COc1cc(C#N)ccc1N(C)C 163548125 344224779 /nfs/dbraw/zinc/22/47/79/344224779.db2.gz RETJGHQFWYTBRZ-UHFFFAOYSA-N 0 0 176.219 1.633 10 30 ADEERN COc1cc(C#N)ccc1NC#N 163543148 344224794 /nfs/dbraw/zinc/22/47/94/344224794.db2.gz PIOXZBXLIGBUMA-UHFFFAOYSA-N 0 0 173.175 1.460 10 30 ADEERN Cc1nn(C)c(C)c1C#CCCCO 163541006 344224811 /nfs/dbraw/zinc/22/48/11/344224811.db2.gz YZHHBFSHVKMOKC-UHFFFAOYSA-N 0 0 192.262 1.161 10 30 ADEERN COc1cc(C#CCCCO)ccn1 163527918 344224816 /nfs/dbraw/zinc/22/48/16/344224816.db2.gz FENNNMJQWFSAHI-UHFFFAOYSA-N 0 0 191.230 1.214 10 30 ADEERN N#Cc1cccc(C#CCCCO)c1 163519155 344224825 /nfs/dbraw/zinc/22/48/25/344224825.db2.gz UPTPFAZBDCXCJA-UHFFFAOYSA-N 0 0 185.226 1.682 10 30 ADEERN C#CCCCN1C[C@H](C)CC1=O 163569737 344224994 /nfs/dbraw/zinc/22/49/94/344224994.db2.gz QQJCHWKSZZMIJW-SECBINFHSA-N 0 0 165.236 1.268 10 30 ADEERN C#CCCCN1C[C@@H](C)CC1=O 163569858 344225022 /nfs/dbraw/zinc/22/50/22/344225022.db2.gz QQJCHWKSZZMIJW-VIFPVBQESA-N 0 0 165.236 1.268 10 30 ADEERN C#CCCC[C@@H]1CSC[C@H]1O 163584346 344225056 /nfs/dbraw/zinc/22/50/56/344225056.db2.gz WTKSTCGOEALCAW-RKDXNWHRSA-N 0 0 170.277 1.514 10 30 ADEERN C#CCCC[C@H]1CSC[C@@H]1O 163584257 344225122 /nfs/dbraw/zinc/22/51/22/344225122.db2.gz WTKSTCGOEALCAW-IUCAKERBSA-N 0 0 170.277 1.514 10 30 ADEERN C#CCCCN1CCCCC1=O 163568618 344225147 /nfs/dbraw/zinc/22/51/47/344225147.db2.gz CBWPLHMGIGIYHH-UHFFFAOYSA-N 0 0 165.236 1.412 10 30 ADEERN C#CCCC[C@H]1CSC[C@H]1O 163584450 344225205 /nfs/dbraw/zinc/22/52/05/344225205.db2.gz WTKSTCGOEALCAW-DTWKUNHWSA-N 0 0 170.277 1.514 10 30 ADEERN C[C@@H](C(=O)N1CCC[C@@H]1C#N)C1CC1 163571999 344225228 /nfs/dbraw/zinc/22/52/28/344225228.db2.gz CKBPBNQTZUHPQB-PSASIEDQSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@@H](C(=O)N1CCC[C@H]1C#N)C1CC1 163572193 344225259 /nfs/dbraw/zinc/22/52/59/344225259.db2.gz CKBPBNQTZUHPQB-SCZZXKLOSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@H](C(=O)N1CCC[C@H]1C#N)C1CC1 163572102 344225286 /nfs/dbraw/zinc/22/52/86/344225286.db2.gz CKBPBNQTZUHPQB-WPRPVWTQSA-N 0 0 192.262 1.547 10 30 ADEERN C#CCCCn1c(C)nc(C)cc1=O 163570498 344225292 /nfs/dbraw/zinc/22/52/92/344225292.db2.gz UNNLPZVGOPVDRI-UHFFFAOYSA-N 0 0 190.246 1.274 10 30 ADEERN C#CCCCN1CCCCCC1=O 163567772 344225325 /nfs/dbraw/zinc/22/53/25/344225325.db2.gz FZPQCLYJDYDBKR-UHFFFAOYSA-N 0 0 179.263 1.802 10 30 ADEERN C[C@H](C(=O)N1CCC[C@@H]1C#N)C1CC1 163571891 344225372 /nfs/dbraw/zinc/22/53/72/344225372.db2.gz CKBPBNQTZUHPQB-WCBMZHEXSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@H](C(=O)[C@H](C)C#N)C1CC1 163606454 344225490 /nfs/dbraw/zinc/22/54/90/344225490.db2.gz VKHKXZORFNOTPY-RQJHMYQMSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@@H](C#N)C(=O)[C@@H](C)C1CC1 163606331 344225500 /nfs/dbraw/zinc/22/55/00/344225500.db2.gz VKHKXZORFNOTPY-BQBZGAKWSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@H]1CN([C@H](C)C#N)C[C@@H](C)O1 163606202 344225593 /nfs/dbraw/zinc/22/55/93/344225593.db2.gz HGOXJKBHAQJCKL-HLTSFMKQSA-N 0 0 168.240 1.008 10 30 ADEERN C#CCCNc1ncncc1Cl 163617684 344225640 /nfs/dbraw/zinc/22/56/40/344225640.db2.gz FNLCOOSABSNXSJ-UHFFFAOYSA-N 0 0 181.626 1.565 10 30 ADEERN C[C@@H](C#N)C(=O)[C@H](C)C1CC1 163606570 344225825 /nfs/dbraw/zinc/22/58/25/344225825.db2.gz VKHKXZORFNOTPY-NKWVEPMBSA-N 0 0 151.209 1.761 10 30 ADEERN C#CC(C)(C)Nc1ncncc1Cl 163617567 344225858 /nfs/dbraw/zinc/22/58/58/344225858.db2.gz VJRUUNJJZYWFDI-UHFFFAOYSA-N 0 0 195.653 1.954 10 30 ADEERN C[C@H](C#N)C(=O)[C@H](C)C1CC1 163606693 344225884 /nfs/dbraw/zinc/22/58/84/344225884.db2.gz VKHKXZORFNOTPY-RNFRBKRXSA-N 0 0 151.209 1.761 10 30 ADEERN C#CC[C@H](C)Nc1ncncc1Cl 163649118 344226048 /nfs/dbraw/zinc/22/60/48/344226048.db2.gz BYBGMTRRBXZADK-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC[C@@H](C)Nc1ncncc1Cl 163649232 344226180 /nfs/dbraw/zinc/22/61/80/344226180.db2.gz BYBGMTRRBXZADK-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#CCCCc1cnc(N)s1 163644134 344226357 /nfs/dbraw/zinc/22/63/57/344226357.db2.gz HIEXRDFTSUZJIU-UHFFFAOYSA-N 0 0 166.249 1.681 10 30 ADEERN C=C[C@H](C)NC(=O)c1ccc(O)cc1 163682335 344226732 /nfs/dbraw/zinc/22/67/32/344226732.db2.gz FUIRFRSXZFYBDD-QMMMGPOBSA-N 0 0 191.230 1.697 10 30 ADEERN C#C[C@@H](NC)c1csc(C)n1 163714133 344227352 /nfs/dbraw/zinc/22/73/52/344227352.db2.gz CJHWALSJRQLUDY-SSDOTTSWSA-N 0 0 166.249 1.345 10 30 ADEERN C#C[C@H](N)c1scnc1C 163729735 344227690 /nfs/dbraw/zinc/22/76/90/344227690.db2.gz HEJWCXDWUYHAPC-LURJTMIESA-N 0 0 152.222 1.085 10 30 ADEERN C#C[C@H](N)c1snnc1C(C)C 163721791 344227750 /nfs/dbraw/zinc/22/77/50/344227750.db2.gz YTSSSYKJBYIXFT-LURJTMIESA-N 0 0 181.264 1.295 10 30 ADEERN C#CCC(=O)c1ccoc1C 163723071 344227758 /nfs/dbraw/zinc/22/77/58/344227758.db2.gz CCELRQNMKNFBHY-UHFFFAOYSA-N 0 0 148.161 1.794 10 30 ADEERN C#C[C@@H](N)c1scnc1C 163729615 344227791 /nfs/dbraw/zinc/22/77/91/344227791.db2.gz HEJWCXDWUYHAPC-ZCFIWIBFSA-N 0 0 152.222 1.085 10 30 ADEERN C#C[C@@H](N)c1snnc1C(C)C 163721686 344227810 /nfs/dbraw/zinc/22/78/10/344227810.db2.gz YTSSSYKJBYIXFT-ZCFIWIBFSA-N 0 0 181.264 1.295 10 30 ADEERN C#C[C@@H](N)c1snnc1C(C)(C)C 163721463 344227841 /nfs/dbraw/zinc/22/78/41/344227841.db2.gz PINNYMYBFLHRNJ-ZCFIWIBFSA-N 0 0 195.291 1.469 10 30 ADEERN C#C[C@H](NC)c1csc(C)n1 163714241 344227892 /nfs/dbraw/zinc/22/78/92/344227892.db2.gz CJHWALSJRQLUDY-ZETCQYMHSA-N 0 0 166.249 1.345 10 30 ADEERN C=CC(=O)c1ccoc1C 163726921 344227990 /nfs/dbraw/zinc/22/79/90/344227990.db2.gz QWFAGNJJMUULJJ-UHFFFAOYSA-N 0 0 136.150 1.957 10 30 ADEERN CC#CCNC(=O)c1ccc(N)cc1 163725663 344228104 /nfs/dbraw/zinc/22/81/04/344228104.db2.gz RFIOPNVLOAHMBP-UHFFFAOYSA-N 0 0 188.230 1.022 10 30 ADEERN C#CC(=O)c1ccoc1C 163741749 344228591 /nfs/dbraw/zinc/22/85/91/344228591.db2.gz ZKJNRXOKDWVMFH-UHFFFAOYSA-N 0 0 134.134 1.404 10 30 ADEERN C#C[C@@H](N)c1csc(C)n1 163762175 344228870 /nfs/dbraw/zinc/22/88/70/344228870.db2.gz ZTRUHNDXDOFELX-ZCFIWIBFSA-N 0 0 152.222 1.085 10 30 ADEERN C#C[C@@H](NC)c1snnc1C(C)C 163764453 344228948 /nfs/dbraw/zinc/22/89/48/344228948.db2.gz DLCJUYVKILQKHR-SSDOTTSWSA-N 0 0 195.291 1.555 10 30 ADEERN C#C[C@H](N)c1csc(C)n1 163762271 344229213 /nfs/dbraw/zinc/22/92/13/344229213.db2.gz ZTRUHNDXDOFELX-LURJTMIESA-N 0 0 152.222 1.085 10 30 ADEERN C#C[C@H](N)c1snnc1CCC 163785291 344229628 /nfs/dbraw/zinc/22/96/28/344229628.db2.gz ICWKIUQRGHYRHE-LURJTMIESA-N 0 0 181.264 1.124 10 30 ADEERN C#C[C@@H](NC)c1ccncc1Cl 163776066 344229704 /nfs/dbraw/zinc/22/97/04/344229704.db2.gz FGZFNXZIVHJICZ-SECBINFHSA-N 0 0 180.638 1.629 10 30 ADEERN C#C[C@@H](N)c1snnc1CCC 163785161 344229740 /nfs/dbraw/zinc/22/97/40/344229740.db2.gz ICWKIUQRGHYRHE-ZCFIWIBFSA-N 0 0 181.264 1.124 10 30 ADEERN C#C[C@H](NC)c1snnc1C(C)C 163764556 344229811 /nfs/dbraw/zinc/22/98/11/344229811.db2.gz DLCJUYVKILQKHR-ZETCQYMHSA-N 0 0 195.291 1.555 10 30 ADEERN C#C[C@H](NC)c1ccncc1Cl 163775947 344229839 /nfs/dbraw/zinc/22/98/39/344229839.db2.gz FGZFNXZIVHJICZ-VIFPVBQESA-N 0 0 180.638 1.629 10 30 ADEERN Cc1ccc(F)cc1C/C(N)=N/O 163820734 344230882 /nfs/dbraw/zinc/23/08/82/344230882.db2.gz QNQJILMZWZYHJF-UHFFFAOYSA-N 0 0 182.198 1.423 10 30 ADEERN C=C[C@@H](N)c1snnc1CC 163852830 344231326 /nfs/dbraw/zinc/23/13/26/344231326.db2.gz YDXCWLPIIZRSEN-RXMQYKEDSA-N 0 0 169.253 1.286 10 30 ADEERN C=C[C@H](N)c1snnc1CC 163852945 344231363 /nfs/dbraw/zinc/23/13/63/344231363.db2.gz YDXCWLPIIZRSEN-YFKPBYRVSA-N 0 0 169.253 1.286 10 30 ADEERN Cc1ccc(F)cc1C[C@](C)(O)C=O 163862706 344231640 /nfs/dbraw/zinc/23/16/40/344231640.db2.gz BKYMNFLZGXQVJV-NSHDSACASA-N 0 0 196.221 1.627 10 30 ADEERN C=C=CC(=O)c1occc1C 163857521 344231666 /nfs/dbraw/zinc/23/16/66/344231666.db2.gz MCBIEYDCWAKCOB-UHFFFAOYSA-N 0 0 148.161 1.794 10 30 ADEERN C=C[C@H](NC)c1csc(C)n1 163855827 344231722 /nfs/dbraw/zinc/23/17/22/344231722.db2.gz BVLYQILRSDMBDJ-ZETCQYMHSA-N 0 0 168.265 1.898 10 30 ADEERN C#CC(=O)c1occc1C 163875355 344232442 /nfs/dbraw/zinc/23/24/42/344232442.db2.gz AUZOQTXECPVTAS-UHFFFAOYSA-N 0 0 134.134 1.404 10 30 ADEERN C#C[C@H](N)c1occc1C 163908381 344232630 /nfs/dbraw/zinc/23/26/30/344232630.db2.gz VHICMIBOJSFIBV-ZETCQYMHSA-N 0 0 135.166 1.221 10 30 ADEERN C#C[C@@H](N)c1occc1C 163908291 344232827 /nfs/dbraw/zinc/23/28/27/344232827.db2.gz VHICMIBOJSFIBV-SSDOTTSWSA-N 0 0 135.166 1.221 10 30 ADEERN C=CCN(C(=O)[C@H](C)OC)C(C)(C)C 163957268 344233770 /nfs/dbraw/zinc/23/37/70/344233770.db2.gz FNFOHHCMVSMDBV-VIFPVBQESA-N 0 0 199.294 1.834 10 30 ADEERN C=CCN(C(=O)[C@@H](C)OC)C(C)(C)C 163957359 344233805 /nfs/dbraw/zinc/23/38/05/344233805.db2.gz FNFOHHCMVSMDBV-SECBINFHSA-N 0 0 199.294 1.834 10 30 ADEERN C#C[C@H](NC)c1occc1C 163935563 344233838 /nfs/dbraw/zinc/23/38/38/344233838.db2.gz GMAJPXZVQVQWBC-QMMMGPOBSA-N 0 0 149.193 1.482 10 30 ADEERN C#C[C@@H](NC)c1occc1C 163935449 344234028 /nfs/dbraw/zinc/23/40/28/344234028.db2.gz GMAJPXZVQVQWBC-MRVPVSSYSA-N 0 0 149.193 1.482 10 30 ADEERN CC[C@@H]1CCC[C@@]12CO2 164065464 344236447 /nfs/dbraw/zinc/23/64/47/344236447.db2.gz UNLIWCREUSUODX-HTQZYQBOSA-N 0 0 126.199 1.966 10 30 ADEERN Cc1nn(C)c(Cl)c1CC=O 164011771 344234843 /nfs/dbraw/zinc/23/48/43/344234843.db2.gz FIRLAOVDGDZOCX-UHFFFAOYSA-N 0 0 172.615 1.123 10 30 ADEERN CCN(CC#N)C(=O)CC[C@@H](C)OC 164031631 344235384 /nfs/dbraw/zinc/23/53/84/344235384.db2.gz GWWSZSCEBPYTIN-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN CCN(CC#N)C(=O)CC[C@H](C)OC 164031737 344235426 /nfs/dbraw/zinc/23/54/26/344235426.db2.gz GWWSZSCEBPYTIN-VIFPVBQESA-N 0 0 198.266 1.174 10 30 ADEERN ON=C1CCC(OCCF)CC1 164187901 344238666 /nfs/dbraw/zinc/23/86/66/344238666.db2.gz FQSVCOWLAQVGGV-UHFFFAOYSA-N 0 0 175.203 1.745 10 30 ADEERN C=CCCCCC(=O)N1CCOCC1 164060220 344236001 /nfs/dbraw/zinc/23/60/01/344236001.db2.gz WSDCDTDBFVZOSS-UHFFFAOYSA-N 0 0 197.278 1.592 10 30 ADEERN CC[C@H]1CCC[C@@]12CO2 164065584 344236278 /nfs/dbraw/zinc/23/62/78/344236278.db2.gz UNLIWCREUSUODX-JGVFFNPUSA-N 0 0 126.199 1.966 10 30 ADEERN C=C(C)[C@H](NC)c1cnsn1 164077724 344236438 /nfs/dbraw/zinc/23/64/38/344236438.db2.gz KCYSOKMJPVNFAZ-ZETCQYMHSA-N 0 0 169.253 1.375 10 30 ADEERN C=C(C)[C@H](N)c1cnns1 164108756 344236878 /nfs/dbraw/zinc/23/68/78/344236878.db2.gz FHRCOOOFUAUYDC-LURJTMIESA-N 0 0 155.226 1.114 10 30 ADEERN C=C(C)[C@@H](N)c1cnns1 164108881 344237059 /nfs/dbraw/zinc/23/70/59/344237059.db2.gz FHRCOOOFUAUYDC-ZCFIWIBFSA-N 0 0 155.226 1.114 10 30 ADEERN N#Cc1ccc(N2CCCO2)c(N)c1 164132327 344237437 /nfs/dbraw/zinc/23/74/37/344237437.db2.gz AECXRTRSJATRTM-UHFFFAOYSA-N 0 0 189.218 1.282 10 30 ADEERN C=C(C)[C@@H](N)c1snnc1C 164128089 344237494 /nfs/dbraw/zinc/23/74/94/344237494.db2.gz BXBHYDSIDXBVEJ-ZCFIWIBFSA-N 0 0 169.253 1.422 10 30 ADEERN C=C(C)[C@H](N)c1snnc1C 164128192 344237581 /nfs/dbraw/zinc/23/75/81/344237581.db2.gz BXBHYDSIDXBVEJ-LURJTMIESA-N 0 0 169.253 1.422 10 30 ADEERN N#CCOC1CCC2(CC1)OCCO2 164144424 344237927 /nfs/dbraw/zinc/23/79/27/344237927.db2.gz QFUSQBBGCVKWKD-UHFFFAOYSA-N 0 0 197.234 1.212 10 30 ADEERN N#Cc1cc(N2CCCO2)ccc1N 164133404 344238009 /nfs/dbraw/zinc/23/80/09/344238009.db2.gz JDCMFFIKUDZAFB-UHFFFAOYSA-N 0 0 189.218 1.282 10 30 ADEERN N#Cc1ccc(N2CCCO2)cc1N 164133013 344238035 /nfs/dbraw/zinc/23/80/35/344238035.db2.gz CBLZNGTXNDNTBX-UHFFFAOYSA-N 0 0 189.218 1.282 10 30 ADEERN N#Cc1cc(N)ccc1N1CCCO1 164141991 344238039 /nfs/dbraw/zinc/23/80/39/344238039.db2.gz GZOGOJUSYBQHDX-UHFFFAOYSA-N 0 0 189.218 1.282 10 30 ADEERN CC[C@@H](C)CC(=O)NCC#N 164360276 344243142 /nfs/dbraw/zinc/24/31/42/344243142.db2.gz HOHCANRAIJMRLI-SSDOTTSWSA-N 0 0 154.213 1.062 10 30 ADEERN CC#CCOC1CCC(=O)CC1 164161836 344238340 /nfs/dbraw/zinc/23/83/40/344238340.db2.gz KYFATHOUXXQLKH-UHFFFAOYSA-N 0 0 166.220 1.538 10 30 ADEERN C[C@@H](C#N)OC1CCC(=O)CC1 164172710 344238664 /nfs/dbraw/zinc/23/86/64/344238664.db2.gz VFGYIRQMRIDCGS-ZETCQYMHSA-N 0 0 167.208 1.427 10 30 ADEERN N#CCOC1CCC(=O)CC1 164166001 344238678 /nfs/dbraw/zinc/23/86/78/344238678.db2.gz RVSOYMYGJAHOAR-UHFFFAOYSA-N 0 0 153.181 1.038 10 30 ADEERN ON=C1CCC(O[C@H]2CCOC2)CC1 164184307 344238712 /nfs/dbraw/zinc/23/87/12/344238712.db2.gz IUHSLUIHOUCINN-AXDSSHIGSA-N 0 0 199.250 1.565 10 30 ADEERN C[C@@H](O)COC1CCC(=NO)CC1 164186002 344238799 /nfs/dbraw/zinc/23/87/99/344238799.db2.gz AEYAFJIZJYABLL-YOXFSPIKSA-N 0 0 187.239 1.157 10 30 ADEERN ON=C1CCC(O[C@@H]2CCOC2)CC1 164184200 344238839 /nfs/dbraw/zinc/23/88/39/344238839.db2.gz IUHSLUIHOUCINN-QVDQXJPCSA-N 0 0 199.250 1.565 10 30 ADEERN C[C@H](C#N)OC1CCC(=O)CC1 164172823 344238902 /nfs/dbraw/zinc/23/89/02/344238902.db2.gz VFGYIRQMRIDCGS-SSDOTTSWSA-N 0 0 167.208 1.427 10 30 ADEERN C[C@H](O)COC1CCC(=NO)CC1 164185890 344238941 /nfs/dbraw/zinc/23/89/41/344238941.db2.gz AEYAFJIZJYABLL-JAVCKPHESA-N 0 0 187.239 1.157 10 30 ADEERN C=C[C@H](C)OC1CCC(O)CC1 164208299 344239168 /nfs/dbraw/zinc/23/91/68/344239168.db2.gz LZZVBVZETXXXHM-IDKOKCKLSA-N 0 0 170.252 1.881 10 30 ADEERN C[C@H](O)C[C@@H]1CCCN1[C@@H](C)C#N 164192327 344239205 /nfs/dbraw/zinc/23/92/05/344239205.db2.gz MTUQGHXKYVCVTN-GUBZILKMSA-N 0 0 182.267 1.134 10 30 ADEERN C[C@H](O)C[C@H]1CCCN1[C@@H](C)C#N 164192560 344239244 /nfs/dbraw/zinc/23/92/44/344239244.db2.gz MTUQGHXKYVCVTN-LPEHRKFASA-N 0 0 182.267 1.134 10 30 ADEERN N#CCOC1CCC(=NO)CC1 164189486 344239255 /nfs/dbraw/zinc/23/92/55/344239255.db2.gz ZWIZTNHCMBMFFO-UHFFFAOYSA-N 0 0 168.196 1.299 10 30 ADEERN C=C(C)COC1CCC(O)CC1 164206790 344239380 /nfs/dbraw/zinc/23/93/80/344239380.db2.gz FTRXDWONPGXEDI-UHFFFAOYSA-N 0 0 170.252 1.883 10 30 ADEERN CC#CCOC1CCC(O)CC1 164197047 344239435 /nfs/dbraw/zinc/23/94/35/344239435.db2.gz KHZYLPSFZNOXIN-UHFFFAOYSA-N 0 0 168.236 1.330 10 30 ADEERN C=C[C@@H](C)OC1CCC(O)CC1 164208395 344239437 /nfs/dbraw/zinc/23/94/37/344239437.db2.gz LZZVBVZETXXXHM-XNWIYYODSA-N 0 0 170.252 1.881 10 30 ADEERN C[C@H](C#N)OC1CCC(O)CC1 164223575 344239623 /nfs/dbraw/zinc/23/96/23/344239623.db2.gz KZOJZKUODSCVFN-AFPNSQJFSA-N 0 0 169.224 1.219 10 30 ADEERN C#CCCOC1CCC(O)CC1 164214077 344239804 /nfs/dbraw/zinc/23/98/04/344239804.db2.gz JWQGMAGOHIGOPV-UHFFFAOYSA-N 0 0 168.236 1.330 10 30 ADEERN C[C@@H](C#N)OC1CCC(O)CC1 164223465 344239940 /nfs/dbraw/zinc/23/99/40/344239940.db2.gz KZOJZKUODSCVFN-UEJVZZJDSA-N 0 0 169.224 1.219 10 30 ADEERN CNC1(C#N)CCC(OC)CC1 164287901 344240699 /nfs/dbraw/zinc/24/06/99/344240699.db2.gz POEQXQOZTFKQDM-UHFFFAOYSA-N 0 0 168.240 1.057 10 30 ADEERN C#CCNC1(C#N)CCC(OC)CC1 164290635 344240757 /nfs/dbraw/zinc/24/07/57/344240757.db2.gz QQCKIHQLHGBMIN-UHFFFAOYSA-N 0 0 192.262 1.061 10 30 ADEERN COC1CCC(C#N)(NC2CC2)CC1 164288303 344240879 /nfs/dbraw/zinc/24/08/79/344240879.db2.gz JAOBOWKWHZSBKD-UHFFFAOYSA-N 0 0 194.278 1.590 10 30 ADEERN C#CCC1(O)CCC(OC)CC1 164306802 344241276 /nfs/dbraw/zinc/24/12/76/344241276.db2.gz GECATDGGZAZSSJ-UHFFFAOYSA-N 0 0 168.236 1.330 10 30 ADEERN C=CC1(O)CCC(OC)CC1 164310732 344241349 /nfs/dbraw/zinc/24/13/49/344241349.db2.gz BSMWOVIAWUOWPW-UHFFFAOYSA-N 0 0 156.225 1.493 10 30 ADEERN C=C(C)C1(O)CCC(OC)CC1 164319991 344241565 /nfs/dbraw/zinc/24/15/65/344241565.db2.gz IHQLBRGCTWCHME-UHFFFAOYSA-N 0 0 170.252 1.883 10 30 ADEERN COC1CCC(C#N)(N(C)C)CC1 164322725 344241702 /nfs/dbraw/zinc/24/17/02/344241702.db2.gz ZHJDGJSFDDLZGQ-UHFFFAOYSA-N 0 0 182.267 1.399 10 30 ADEERN N#Cc1ccn2c(C(F)F)nnc2c1 164334247 344241861 /nfs/dbraw/zinc/24/18/61/344241861.db2.gz DHOBNRYFBJRZNL-UHFFFAOYSA-N 0 0 194.144 1.539 10 30 ADEERN COC1CCC2(CC1)CC(=O)C=CO2 164337579 344242232 /nfs/dbraw/zinc/24/22/32/344242232.db2.gz XGJALTRSAWGRPY-UHFFFAOYSA-N 0 0 196.246 1.817 10 30 ADEERN O=C[C@@H](O)c1cc(F)ccc1Cl 164363507 344243120 /nfs/dbraw/zinc/24/31/20/344243120.db2.gz ANXMHUUPGLBHBP-MRVPVSSYSA-N 0 0 188.585 1.711 10 30 ADEERN CC[C@H](C)CC(=O)N[C@H](C)C#N 164361205 344243146 /nfs/dbraw/zinc/24/31/46/344243146.db2.gz FRCGTJFFOKDJRO-JGVFFNPUSA-N 0 0 168.240 1.451 10 30 ADEERN CC[C@H](C#N)C1(O)CCC(OC)CC1 164360536 344243160 /nfs/dbraw/zinc/24/31/60/344243160.db2.gz YCYHKZYZVXKZNA-KPPDAEKUSA-N 0 0 197.278 1.856 10 30 ADEERN CC[C@@H](C#N)C1(O)CCC(OC)CC1 164360423 344243162 /nfs/dbraw/zinc/24/31/62/344243162.db2.gz YCYHKZYZVXKZNA-WHXUTIOJSA-N 0 0 197.278 1.856 10 30 ADEERN CC[C@@H](C)CC(=O)N(CC)CC#N 164363899 344243191 /nfs/dbraw/zinc/24/31/91/344243191.db2.gz BNBKRSAVTFNEDV-SECBINFHSA-N 0 0 182.267 1.795 10 30 ADEERN CC[C@H](C)CC(=O)N[C@@H](C)C#N 164360940 344243198 /nfs/dbraw/zinc/24/31/98/344243198.db2.gz FRCGTJFFOKDJRO-YUMQZZPRSA-N 0 0 168.240 1.451 10 30 ADEERN CC[C@@H](C)CC(=O)N[C@H](C)C#N 164361080 344243204 /nfs/dbraw/zinc/24/32/04/344243204.db2.gz FRCGTJFFOKDJRO-HTQZYQBOSA-N 0 0 168.240 1.451 10 30 ADEERN CC[C@@H](C)CC(=O)N[C@@H](C)C#N 164360815 344243242 /nfs/dbraw/zinc/24/32/42/344243242.db2.gz FRCGTJFFOKDJRO-SFYZADRCSA-N 0 0 168.240 1.451 10 30 ADEERN CC[C@H](C)CC(=O)NCC#N 164360405 344243244 /nfs/dbraw/zinc/24/32/44/344243244.db2.gz HOHCANRAIJMRLI-ZETCQYMHSA-N 0 0 154.213 1.062 10 30 ADEERN O=C[C@H](O)c1cc(F)ccc1Cl 164363636 344243285 /nfs/dbraw/zinc/24/32/85/344243285.db2.gz ANXMHUUPGLBHBP-QMMMGPOBSA-N 0 0 188.585 1.711 10 30 ADEERN COC1CCC(O)(C(C)(C)C#N)CC1 164360683 344243319 /nfs/dbraw/zinc/24/33/19/344243319.db2.gz ORGVCJZNTGKWMO-UHFFFAOYSA-N 0 0 197.278 1.856 10 30 ADEERN CC(C)(C)[C@H]1CC(=O)N(CC=O)C1 164378263 344243753 /nfs/dbraw/zinc/24/37/53/344243753.db2.gz GOFIGHHNJKWIQH-QMMMGPOBSA-N 0 0 183.251 1.080 10 30 ADEERN CC(C)(C)[C@@H]1CC(=O)N(CC=O)C1 164378136 344243808 /nfs/dbraw/zinc/24/38/08/344243808.db2.gz GOFIGHHNJKWIQH-MRVPVSSYSA-N 0 0 183.251 1.080 10 30 ADEERN C=CCC(=O)[C@H]1CC[C@@H](C)O1 164381233 344244084 /nfs/dbraw/zinc/24/40/84/344244084.db2.gz YFOZNYFBXJVXGH-VXNVDRBHSA-N 0 0 154.209 1.699 10 30 ADEERN C=CCC(=O)[C@@H]1CC[C@@H](C)O1 164381434 344244217 /nfs/dbraw/zinc/24/42/17/344244217.db2.gz YFOZNYFBXJVXGH-APPZFPTMSA-N 0 0 154.209 1.699 10 30 ADEERN C=CCC(=O)[C@H]1CC[C@H](C)O1 164381332 344244253 /nfs/dbraw/zinc/24/42/53/344244253.db2.gz YFOZNYFBXJVXGH-IONNQARKSA-N 0 0 154.209 1.699 10 30 ADEERN C=CCC(=O)[C@@H]1CC[C@H](C)O1 164381540 344244256 /nfs/dbraw/zinc/24/42/56/344244256.db2.gz YFOZNYFBXJVXGH-CBAPKCEASA-N 0 0 154.209 1.699 10 30 ADEERN C=C(Cl)CNc1nnc(C)c(C)n1 164501155 344245622 /nfs/dbraw/zinc/24/56/22/344245622.db2.gz PJZYWCFZMCGPQM-UHFFFAOYSA-N 0 0 198.657 1.653 10 30 ADEERN C#C[C@@H](C)Nc1cc(C#N)ccn1 164468007 344245798 /nfs/dbraw/zinc/24/57/98/344245798.db2.gz OEULFJJDCPBERU-MRVPVSSYSA-N 0 0 171.203 1.387 10 30 ADEERN C#C[C@H](C)Nc1cc(C#N)ccn1 164467886 344245800 /nfs/dbraw/zinc/24/58/00/344245800.db2.gz OEULFJJDCPBERU-QMMMGPOBSA-N 0 0 171.203 1.387 10 30 ADEERN C=C[C@@H](C)Nc1nnc(C)c(C)n1 164515335 344246089 /nfs/dbraw/zinc/24/60/89/344246089.db2.gz HODHPKYECZRMQS-ZCFIWIBFSA-N 0 0 178.239 1.475 10 30 ADEERN C#CCNCC=C(Cl)Cl 164577147 344246791 /nfs/dbraw/zinc/24/67/91/344246791.db2.gz MXDMCUMRVVQJGG-UHFFFAOYSA-N 0 0 164.035 1.528 10 30 ADEERN C#CCN(C)C(=O)c1cccc(O)c1 164554978 344246840 /nfs/dbraw/zinc/24/68/40/344246840.db2.gz RVXQAWLDPCHQCL-UHFFFAOYSA-N 0 0 189.214 1.097 10 30 ADEERN Cc1ccc(Cl)cc1NC(N)N=N 164587457 344247240 /nfs/dbraw/zinc/24/72/40/344247240.db2.gz WWEOZVYMUDJEJY-UHFFFAOYSA-N 0 0 198.657 1.249 10 30 ADEERN CC#CCCNC(=O)CCSC 164586509 344247285 /nfs/dbraw/zinc/24/72/85/344247285.db2.gz FEWIBCYFIOQRFE-UHFFFAOYSA-N 0 0 185.292 1.269 10 30 ADEERN C#Cc1ccc2c(c1)C(=O)CC2 164587349 344247286 /nfs/dbraw/zinc/24/72/86/344247286.db2.gz ACOXOAKCEMIFMV-UHFFFAOYSA-N 0 0 156.184 1.797 10 30 ADEERN Cc1ccc(NC(N)N=N)c(Cl)c1 164588100 344247296 /nfs/dbraw/zinc/24/72/96/344247296.db2.gz NVEUFVYOGWEKDO-UHFFFAOYSA-N 0 0 198.657 1.249 10 30 ADEERN C[C@@H](c1nc(C#N)c(N)o1)C1CC1 164602367 344247580 /nfs/dbraw/zinc/24/75/80/344247580.db2.gz KUJYOUMVYMNZQW-RXMQYKEDSA-N 0 0 177.207 1.642 10 30 ADEERN C[C@H](c1nc(C#N)c(N)o1)C1CC1 164602499 344247764 /nfs/dbraw/zinc/24/77/64/344247764.db2.gz KUJYOUMVYMNZQW-YFKPBYRVSA-N 0 0 177.207 1.642 10 30 ADEERN C[C@@]1(C(=O)NCCC#N)CCCS1 164658178 344248899 /nfs/dbraw/zinc/24/88/99/344248899.db2.gz HJNMYIYUOFLGGU-VIFPVBQESA-N 0 0 198.291 1.302 10 30 ADEERN C[C@@H](CC#N)NCc1cncs1 164660643 344249067 /nfs/dbraw/zinc/24/90/67/344249067.db2.gz XVIJZFGMFZPPHL-ZETCQYMHSA-N 0 0 181.264 1.535 10 30 ADEERN C[C@@H](CC#N)n1cnc(C#N)c1C#N 164671582 344249120 /nfs/dbraw/zinc/24/91/20/344249120.db2.gz VMJAPJYKFDGOIJ-ZETCQYMHSA-N 0 0 185.190 1.101 10 30 ADEERN C[C@H](CC#N)n1cnc(C#N)c1C#N 164671705 344249216 /nfs/dbraw/zinc/24/92/16/344249216.db2.gz VMJAPJYKFDGOIJ-SSDOTTSWSA-N 0 0 185.190 1.101 10 30 ADEERN C[C@]1(C(=O)NCCC#N)CCCS1 164658091 344249229 /nfs/dbraw/zinc/24/92/29/344249229.db2.gz HJNMYIYUOFLGGU-SECBINFHSA-N 0 0 198.291 1.302 10 30 ADEERN C[C@H](CC#N)NCc1cncs1 164660735 344249414 /nfs/dbraw/zinc/24/94/14/344249414.db2.gz XVIJZFGMFZPPHL-SSDOTTSWSA-N 0 0 181.264 1.535 10 30 ADEERN CC[C@H](C)n1cnc(C#N)c1C#N 164682216 344249626 /nfs/dbraw/zinc/24/96/26/344249626.db2.gz RYVBSTQBYOLSFC-ZETCQYMHSA-N 0 0 174.207 1.597 10 30 ADEERN CC[C@@H](C)n1cnc(C#N)c1C#N 164682100 344249658 /nfs/dbraw/zinc/24/96/58/344249658.db2.gz RYVBSTQBYOLSFC-SSDOTTSWSA-N 0 0 174.207 1.597 10 30 ADEERN CCCCCn1cnc(C#N)c1C#N 164682442 344249760 /nfs/dbraw/zinc/24/97/60/344249760.db2.gz IBTDTRIPKIMGRL-UHFFFAOYSA-N 0 0 188.234 1.817 10 30 ADEERN C=C(C)C[C@H](C)C(=O)NC 164746458 344251310 /nfs/dbraw/zinc/25/13/10/344251310.db2.gz CJECHHLLTCFYPI-ZETCQYMHSA-N 0 0 141.214 1.335 10 30 ADEERN C=C(C)C[C@@H](C)C(=O)NC 164746571 344251522 /nfs/dbraw/zinc/25/15/22/344251522.db2.gz CJECHHLLTCFYPI-SSDOTTSWSA-N 0 0 141.214 1.335 10 30 ADEERN O=C[C@H](O)Cc1cc(F)cc(F)c1 164787925 344252515 /nfs/dbraw/zinc/25/25/15/344252515.db2.gz KXNMJFFWHFMFCG-SECBINFHSA-N 0 0 186.157 1.067 10 30 ADEERN C=C(Cl)CCC=O 164792828 344252528 /nfs/dbraw/zinc/25/25/28/344252528.db2.gz IYSHHYZYYYVADC-UHFFFAOYSA-N 0 0 118.563 1.718 10 30 ADEERN O=C[C@@H](O)Cc1cc(F)cc(F)c1 164787832 344252658 /nfs/dbraw/zinc/25/26/58/344252658.db2.gz KXNMJFFWHFMFCG-VIFPVBQESA-N 0 0 186.157 1.067 10 30 ADEERN CC[C@@H](C)Cc1nc(C#N)c(N)o1 164821298 344252937 /nfs/dbraw/zinc/25/29/37/344252937.db2.gz MEBBJMXGSJNUJE-ZCFIWIBFSA-N 0 0 179.223 1.717 10 30 ADEERN C#CCC(=O)c1cnccc1C 164814895 344252989 /nfs/dbraw/zinc/25/29/89/344252989.db2.gz NMEKRRBCVHVPOF-UHFFFAOYSA-N 0 0 159.188 1.596 10 30 ADEERN C#CCCC(=O)c1cnccc1C 164818810 344253033 /nfs/dbraw/zinc/25/30/33/344253033.db2.gz MKOYLCUXWXDCON-UHFFFAOYSA-N 0 0 173.215 1.986 10 30 ADEERN C#C[C@H](C)NC/C(Cl)=C/Cl 166741835 344287981 /nfs/dbraw/zinc/28/79/81/344287981.db2.gz CZSAFZNHSUXTHN-BBEKVSQQSA-N 0 0 178.062 1.917 10 30 ADEERN CC[C@H](C)Cc1nc(C#N)c(N)o1 164821412 344253188 /nfs/dbraw/zinc/25/31/88/344253188.db2.gz MEBBJMXGSJNUJE-LURJTMIESA-N 0 0 179.223 1.717 10 30 ADEERN C#CC(=O)c1cnccc1C 164845445 344253291 /nfs/dbraw/zinc/25/32/91/344253291.db2.gz OHAVTSZUHGSIRQ-UHFFFAOYSA-N 0 0 145.161 1.206 10 30 ADEERN C#C[C@@H](C)Nc1ccc(C#N)cn1 164857371 344253301 /nfs/dbraw/zinc/25/33/01/344253301.db2.gz FNIBJRNKXZSBNV-MRVPVSSYSA-N 0 0 171.203 1.387 10 30 ADEERN N#Cc1cnc(N2CC=CCC2)cn1 164852929 344253333 /nfs/dbraw/zinc/25/33/33/344253333.db2.gz DVHFCUGSPGQBIE-UHFFFAOYSA-N 0 0 186.218 1.115 10 30 ADEERN C#C[C@H](C)Nc1cc(CC)ncn1 164857736 344253344 /nfs/dbraw/zinc/25/33/44/344253344.db2.gz DTZNPSKLHPGWDK-QMMMGPOBSA-N 0 0 175.235 1.473 10 30 ADEERN CC#CCC(=O)c1cnccc1C 164846791 344253373 /nfs/dbraw/zinc/25/33/73/344253373.db2.gz AIWIXEBVFKCWNT-UHFFFAOYSA-N 0 0 173.215 1.986 10 30 ADEERN C#C[C@@H](C)Nc1cc(CC)ncn1 164857852 344253501 /nfs/dbraw/zinc/25/35/01/344253501.db2.gz DTZNPSKLHPGWDK-MRVPVSSYSA-N 0 0 175.235 1.473 10 30 ADEERN CCc1nc(OC[C@H]2CO2)cs1 164839441 344253530 /nfs/dbraw/zinc/25/35/30/344253530.db2.gz YCZLJRIAGHPLRO-ZCFIWIBFSA-N 0 0 185.248 1.483 10 30 ADEERN CCc1nc(OC[C@@H]2CO2)cs1 164839321 344253574 /nfs/dbraw/zinc/25/35/74/344253574.db2.gz YCZLJRIAGHPLRO-LURJTMIESA-N 0 0 185.248 1.483 10 30 ADEERN C[C@H](NCC#N)C1CCC1 164882931 344253825 /nfs/dbraw/zinc/25/38/25/344253825.db2.gz REEILJVJZRKPJR-ZETCQYMHSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H](NCC#N)C1CCC1 164883052 344253985 /nfs/dbraw/zinc/25/39/85/344253985.db2.gz REEILJVJZRKPJR-SSDOTTSWSA-N 0 0 138.214 1.288 10 30 ADEERN CC#CC[C@H](O)c1cnccc1C 164869628 344254006 /nfs/dbraw/zinc/25/40/06/344254006.db2.gz IEBVVGOMMKNAFI-NSHDSACASA-N 0 0 175.231 1.837 10 30 ADEERN Cc1ncc(CC#N)nc1C 164903695 344254394 /nfs/dbraw/zinc/25/43/94/344254394.db2.gz UBUUSRALZYHUIS-UHFFFAOYSA-N 0 0 147.181 1.160 10 30 ADEERN C#CCOc1nc(Cl)cs1 164922621 344254824 /nfs/dbraw/zinc/25/48/24/344254824.db2.gz QCGCDWDHOFLRFK-UHFFFAOYSA-N 0 0 173.624 1.809 10 30 ADEERN CCC(CC)CNC(=O)CC#N 164923579 344254872 /nfs/dbraw/zinc/25/48/72/344254872.db2.gz FHJLSPAXVSYHCU-UHFFFAOYSA-N 0 0 168.240 1.452 10 30 ADEERN CC#CCCn1cccc(C)c1=O 164967294 344255620 /nfs/dbraw/zinc/25/56/20/344255620.db2.gz HMRZMHSHEJBXKS-UHFFFAOYSA-N 0 0 175.231 1.570 10 30 ADEERN CC[C@H]1C[C@@H](C=O)CO1 164974530 344255957 /nfs/dbraw/zinc/25/59/57/344255957.db2.gz DKVKQUARFHJDAB-BQBZGAKWSA-N 0 0 128.171 1.000 10 30 ADEERN CC[C@@H]1C[C@@H](C=O)CO1 164974429 344256040 /nfs/dbraw/zinc/25/60/40/344256040.db2.gz DKVKQUARFHJDAB-NKWVEPMBSA-N 0 0 128.171 1.000 10 30 ADEERN CC#CCCn1cnc(C)c1C 164970552 344256191 /nfs/dbraw/zinc/25/61/91/344256191.db2.gz HRCYODXPOBCPDX-UHFFFAOYSA-N 0 0 162.236 1.913 10 30 ADEERN CC[C@H]1C[C@H](C=O)CO1 164974322 344256219 /nfs/dbraw/zinc/25/62/19/344256219.db2.gz DKVKQUARFHJDAB-RQJHMYQMSA-N 0 0 128.171 1.000 10 30 ADEERN CC[C@@H]1C[C@H](C=O)CO1 164974214 344256240 /nfs/dbraw/zinc/25/62/40/344256240.db2.gz DKVKQUARFHJDAB-RNFRBKRXSA-N 0 0 128.171 1.000 10 30 ADEERN C#CCNc1nc(Cl)cs1 165020784 344257089 /nfs/dbraw/zinc/25/70/89/344257089.db2.gz ZDQAJLWGFRDFJB-UHFFFAOYSA-N 0 0 172.640 1.842 10 30 ADEERN CCCn1nccc1CS 165018176 344257236 /nfs/dbraw/zinc/25/72/36/344257236.db2.gz GIGVQWYVUWBEMI-UHFFFAOYSA-N 0 0 156.254 1.723 10 30 ADEERN CC#CCC[C@@H](O)c1cscn1 165097967 344257889 /nfs/dbraw/zinc/25/78/89/344257889.db2.gz VWLOPUBNVSBGSU-SECBINFHSA-N 0 0 181.260 1.980 10 30 ADEERN C=CCn1ccnc(Cl)c1=O 165094354 344258103 /nfs/dbraw/zinc/25/81/03/344258103.db2.gz UTEIEQWRJXGQLC-UHFFFAOYSA-N 0 0 170.599 1.083 10 30 ADEERN C#CC[C@H](O)c1occc1C 165091921 344257950 /nfs/dbraw/zinc/25/79/50/344257950.db2.gz FYMNGTYTUHTZGW-QMMMGPOBSA-N 0 0 150.177 1.645 10 30 ADEERN C#CCCCn1ccnc(Cl)c1=O 165083476 344257973 /nfs/dbraw/zinc/25/79/73/344257973.db2.gz VTOSISSVSZEYKL-UHFFFAOYSA-N 0 0 196.637 1.310 10 30 ADEERN CC#CCC[C@H](O)c1cscn1 165097846 344258042 /nfs/dbraw/zinc/25/80/42/344258042.db2.gz VWLOPUBNVSBGSU-VIFPVBQESA-N 0 0 181.260 1.980 10 30 ADEERN CC#CCCn1ccnc(Cl)c1=O 165086172 344258099 /nfs/dbraw/zinc/25/80/99/344258099.db2.gz FWBIKRNKCPGHBB-UHFFFAOYSA-N 0 0 196.637 1.310 10 30 ADEERN N#CCCCn1ccnc(Cl)c1=O 165094996 344258100 /nfs/dbraw/zinc/25/81/00/344258100.db2.gz WNCXWEUOUPEJQQ-UHFFFAOYSA-N 0 0 197.625 1.200 10 30 ADEERN C=C(C)CCn1ccnc(Cl)c1=O 165097737 344258126 /nfs/dbraw/zinc/25/81/26/344258126.db2.gz JDIFLIYGNVXEFB-UHFFFAOYSA-N 0 0 198.653 1.863 10 30 ADEERN C=C(C)Cn1ccnc(Cl)c1=O 165098784 344258128 /nfs/dbraw/zinc/25/81/28/344258128.db2.gz XMSCJJMOUYZUKS-UHFFFAOYSA-N 0 0 184.626 1.473 10 30 ADEERN C#CC[C@@H](O)c1occc1C 165091797 344258144 /nfs/dbraw/zinc/25/81/44/344258144.db2.gz FYMNGTYTUHTZGW-MRVPVSSYSA-N 0 0 150.177 1.645 10 30 ADEERN C=C(CC)Cn1ccnc(Cl)c1=O 165080428 344258152 /nfs/dbraw/zinc/25/81/52/344258152.db2.gz OFGXLUAKLZMTLI-UHFFFAOYSA-N 0 0 198.653 1.863 10 30 ADEERN C=CC[C@@H](C)Nc1cc(N)ncn1 165113436 344258253 /nfs/dbraw/zinc/25/82/53/344258253.db2.gz PDDINNJCSJBVLE-SSDOTTSWSA-N 0 0 178.239 1.435 10 30 ADEERN C=C(Cl)CNc1cc(N)ncn1 165112937 344258264 /nfs/dbraw/zinc/25/82/64/344258264.db2.gz UHUCKZVQKDSDFW-UHFFFAOYSA-N 0 0 184.630 1.223 10 30 ADEERN C=CC[C@H](O)c1ccc(C)nc1 165161469 344258872 /nfs/dbraw/zinc/25/88/72/344258872.db2.gz HTKRXCJRCULOGA-JTQLQIEISA-N 0 0 163.220 2.000 10 30 ADEERN C=CC[C@@H](O)c1ccc(C)nc1 165161370 344258990 /nfs/dbraw/zinc/25/89/90/344258990.db2.gz HTKRXCJRCULOGA-SNVBAGLBSA-N 0 0 163.220 2.000 10 30 ADEERN CC/C=C/C(=O)c1ccn(C)n1 165161351 344258992 /nfs/dbraw/zinc/25/89/92/344258992.db2.gz OPQOYYYOVOTDQF-SNAWJCMRSA-N 0 0 164.208 1.569 10 30 ADEERN CC1(CC#N)CC1 165162718 344258997 /nfs/dbraw/zinc/25/89/97/344258997.db2.gz CLDAHMXXIOTQQA-UHFFFAOYSA-N 0 0 95.145 1.700 10 30 ADEERN C#C[C@H](C)NC(=O)CC(C)C 165220661 344259912 /nfs/dbraw/zinc/25/99/12/344259912.db2.gz GBUYPHQYUDHKGA-QMMMGPOBSA-N 0 0 153.225 1.170 10 30 ADEERN C#C[C@@H](C)NC(=O)c1ccsc1 165250843 344260530 /nfs/dbraw/zinc/26/05/30/344260530.db2.gz DRFNOLZOJYHJBR-SSDOTTSWSA-N 0 0 179.244 1.500 10 30 ADEERN C#C[C@@H](C)NC(=O)c1ccoc1C 165262465 344260852 /nfs/dbraw/zinc/26/08/52/344260852.db2.gz DSCGMWWNWQKFMA-SSDOTTSWSA-N 0 0 177.203 1.340 10 30 ADEERN C#C[C@H](C)NC(=O)c1ccc(C)o1 165273871 344260857 /nfs/dbraw/zinc/26/08/57/344260857.db2.gz DVNKJWYKKGMWMF-ZETCQYMHSA-N 0 0 177.203 1.340 10 30 ADEERN C#C[C@@H](C)NC(=O)c1ccc(C)o1 165273979 344260897 /nfs/dbraw/zinc/26/08/97/344260897.db2.gz DVNKJWYKKGMWMF-SSDOTTSWSA-N 0 0 177.203 1.340 10 30 ADEERN C#C[C@@H](C)NC(=O)c1ccoc1 165261723 344260988 /nfs/dbraw/zinc/26/09/88/344260988.db2.gz DEHJLLVBZJIZJW-SSDOTTSWSA-N 0 0 163.176 1.031 10 30 ADEERN C#C[C@H](C)NC(=O)c1ccoc1C 165262335 344261008 /nfs/dbraw/zinc/26/10/08/344261008.db2.gz DSCGMWWNWQKFMA-ZETCQYMHSA-N 0 0 177.203 1.340 10 30 ADEERN C#C[C@H](C)NC(=O)c1ccoc1 165261604 344261049 /nfs/dbraw/zinc/26/10/49/344261049.db2.gz DEHJLLVBZJIZJW-ZETCQYMHSA-N 0 0 163.176 1.031 10 30 ADEERN C#C[C@H](C)NC(=O)[C@]1(C)CCCS1 165282906 344261343 /nfs/dbraw/zinc/26/13/43/344261343.db2.gz KBVLLHJVGHHGJB-WPRPVWTQSA-N 0 0 197.303 1.410 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@]1(C)CCCS1 165283030 344261465 /nfs/dbraw/zinc/26/14/65/344261465.db2.gz KBVLLHJVGHHGJB-SCZZXKLOSA-N 0 0 197.303 1.410 10 30 ADEERN C#C[C@H](C)NC(=O)[C@@]1(C)CCCS1 165283152 344261513 /nfs/dbraw/zinc/26/15/13/344261513.db2.gz KBVLLHJVGHHGJB-WCBMZHEXSA-N 0 0 197.303 1.410 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@@]1(C)CCCS1 165283266 344261548 /nfs/dbraw/zinc/26/15/48/344261548.db2.gz KBVLLHJVGHHGJB-PSASIEDQSA-N 0 0 197.303 1.410 10 30 ADEERN C#C[C@@H](C)NC(=O)c1csc(C)n1 165303781 344261986 /nfs/dbraw/zinc/26/19/86/344261986.db2.gz WUFRSWPEWQSDII-ZCFIWIBFSA-N 0 0 194.259 1.203 10 30 ADEERN C#C[C@H](C)NC(=O)c1csc(C)n1 165303655 344262004 /nfs/dbraw/zinc/26/20/04/344262004.db2.gz WUFRSWPEWQSDII-LURJTMIESA-N 0 0 194.259 1.203 10 30 ADEERN C=CCNC(=O)c1cc(N)cc(F)c1 165382575 344263134 /nfs/dbraw/zinc/26/31/34/344263134.db2.gz CDUHPDVYCQIEPN-UHFFFAOYSA-N 0 0 194.209 1.324 10 30 ADEERN Cc1cc(C#N)ccc1CN(C)CC#N 165423823 344263394 /nfs/dbraw/zinc/26/33/94/344263394.db2.gz GHAYCKDRNQEHCG-UHFFFAOYSA-N 0 0 199.257 1.822 10 30 ADEERN N#CCc1cccc(C=O)c1F 165425934 344263473 /nfs/dbraw/zinc/26/34/73/344263473.db2.gz JPGOEUJJXSSWSK-UHFFFAOYSA-N 0 0 163.151 1.704 10 30 ADEERN N#Cc1ccc(COC2COC2)cc1 165478620 344264457 /nfs/dbraw/zinc/26/44/57/344264457.db2.gz PZKFUVKPJULPMV-UHFFFAOYSA-N 0 0 189.214 1.474 10 30 ADEERN N#Cc1cc(F)ccc1OC1COC1 165476175 344264460 /nfs/dbraw/zinc/26/44/60/344264460.db2.gz JHJUARBYLPCOPY-UHFFFAOYSA-N 0 0 193.177 1.475 10 30 ADEERN N#Cc1ccccc1COC1COC1 165478221 344264610 /nfs/dbraw/zinc/26/46/10/344264610.db2.gz UINHRFSVQCQAHT-UHFFFAOYSA-N 0 0 189.214 1.474 10 30 ADEERN N#Cc1cccc(COC2COC2)c1 165477560 344264616 /nfs/dbraw/zinc/26/46/16/344264616.db2.gz YRTMAWDFRPYCBZ-UHFFFAOYSA-N 0 0 189.214 1.474 10 30 ADEERN CC(C)(/C=N/O)/[N+]([O-])=C/c1ccco1 165511172 344265477 /nfs/dbraw/zinc/26/54/77/344265477.db2.gz JUXSMYZYIXCBOD-SJUGDSPGSA-O 0 0 197.214 1.339 10 30 ADEERN N#CC[C@H](CC(N)=O)c1ccccc1 165514026 344265504 /nfs/dbraw/zinc/26/55/04/344265504.db2.gz GSXURDWXZGXIIT-SNVBAGLBSA-N 0 0 188.230 1.559 10 30 ADEERN N#CC[C@@H](CC(N)=O)c1ccccc1 165513899 344265536 /nfs/dbraw/zinc/26/55/36/344265536.db2.gz GSXURDWXZGXIIT-JTQLQIEISA-N 0 0 188.230 1.559 10 30 ADEERN COc1ccc(N)cc1CC#N 165536718 344265926 /nfs/dbraw/zinc/26/59/26/344265926.db2.gz IYIKERYGJPPCRC-UHFFFAOYSA-N 0 0 162.192 1.343 10 30 ADEERN CC(N)=CC(=O)c1cccs1 165585246 344266563 /nfs/dbraw/zinc/26/65/63/344266563.db2.gz IGIFQCOUNJIPJP-WAYWQWQTSA-N 0 0 167.233 1.793 10 30 ADEERN C=CCCCCNN(C)C 165627351 344267051 /nfs/dbraw/zinc/26/70/51/344267051.db2.gz PUFNXLYPAVKKAR-UHFFFAOYSA-N 0 0 142.246 1.409 10 30 ADEERN N#Cc1cc(/C=C/CO)ccc1F 165690357 344267404 /nfs/dbraw/zinc/26/74/04/344267404.db2.gz MOQLOTSGTGGKFV-OWOJBTEDSA-N 0 0 177.178 1.703 10 30 ADEERN C#CC[C@H](NN)c1cccc(F)c1 165732433 344268249 /nfs/dbraw/zinc/26/82/49/344268249.db2.gz XTEHQMZXRKKMGD-JTQLQIEISA-N 0 0 178.210 1.353 10 30 ADEERN C#CC[C@@H](NN)c1cccc(F)c1 165732562 344268368 /nfs/dbraw/zinc/26/83/68/344268368.db2.gz XTEHQMZXRKKMGD-SNVBAGLBSA-N 0 0 178.210 1.353 10 30 ADEERN O/N=C\Cc1ccccc1O 165764827 344268711 /nfs/dbraw/zinc/26/87/11/344268711.db2.gz FGKYPVBXRBFXEA-TWGQIWQCSA-N 0 0 151.165 1.395 10 30 ADEERN C#CC[C@H](NN)c1ccc(Cl)cc1 165781744 344269137 /nfs/dbraw/zinc/26/91/37/344269137.db2.gz WLGSJTJKGBSFMT-JTQLQIEISA-N 0 0 194.665 1.868 10 30 ADEERN C#C[C@@H](NN)c1ccc(Cl)cc1 165772237 344269240 /nfs/dbraw/zinc/26/92/40/344269240.db2.gz OYIOMRRVFFZLEC-SECBINFHSA-N 0 0 180.638 1.478 10 30 ADEERN C#CC[C@@H](NN)c1ccc(Cl)cc1 165781867 344269334 /nfs/dbraw/zinc/26/93/34/344269334.db2.gz WLGSJTJKGBSFMT-SNVBAGLBSA-N 0 0 194.665 1.868 10 30 ADEERN O/N=C/Cc1ccccc1O 165764939 344269396 /nfs/dbraw/zinc/26/93/96/344269396.db2.gz FGKYPVBXRBFXEA-RMKNXTFCSA-N 0 0 151.165 1.395 10 30 ADEERN C#C[C@H](NN)c1ccc(Cl)cc1 165772121 344269429 /nfs/dbraw/zinc/26/94/29/344269429.db2.gz OYIOMRRVFFZLEC-VIFPVBQESA-N 0 0 180.638 1.478 10 30 ADEERN O=CCc1ccc2c(c1)OCC2 165790139 344269669 /nfs/dbraw/zinc/26/96/69/344269669.db2.gz FVJOZJDSQGPGLQ-UHFFFAOYSA-N 0 0 162.188 1.363 10 30 ADEERN C=CCNc1cc(=O)[nH]c(C2CC2)n1 165796148 344269857 /nfs/dbraw/zinc/26/98/57/344269857.db2.gz ZYKLTQHBXIPBCJ-UHFFFAOYSA-N 0 0 191.234 1.245 10 30 ADEERN C=CCNc1cc(=O)[nH]c(C)n1 165796285 344269865 /nfs/dbraw/zinc/26/98/65/344269865.db2.gz PBCLQYUWSFWBDH-UHFFFAOYSA-N 0 0 165.196 1.089 10 30 ADEERN C#CC[C@@H](NN)c1cccs1 165848840 344271243 /nfs/dbraw/zinc/27/12/43/344271243.db2.gz NWUBJSNSKHDKMB-SSDOTTSWSA-N 0 0 166.249 1.276 10 30 ADEERN C=C(C)/C=C(\OC)C(=O)OC 165866343 344271544 /nfs/dbraw/zinc/27/15/44/344271544.db2.gz DYBLVTCGIAXZHG-ALCCZGGFSA-N 0 0 156.181 1.266 10 30 ADEERN C=C(C)[C@@H](NN)c1cccs1 165874892 344271565 /nfs/dbraw/zinc/27/15/65/344271565.db2.gz QIJDDVYXYDTVED-MRVPVSSYSA-N 0 0 168.265 1.829 10 30 ADEERN C=C(C)[C@H](NN)c1cccs1 165874784 344271648 /nfs/dbraw/zinc/27/16/48/344271648.db2.gz QIJDDVYXYDTVED-QMMMGPOBSA-N 0 0 168.265 1.829 10 30 ADEERN N/N=C/c1cccc(Cl)c1[O-] 165905007 344272355 /nfs/dbraw/zinc/27/23/55/344272355.db2.gz OUVWQDACLAZUQV-ONNFQVAWSA-N 0 0 170.599 1.338 10 30 ADEERN C=CCCNc1nc[n-]c(=O)c1Cl 165904559 344272371 /nfs/dbraw/zinc/27/23/71/344272371.db2.gz JASABHTYQCKTCV-UHFFFAOYSA-N 0 0 199.641 1.411 10 30 ADEERN C=C(Cl)CNc1cc(=O)[nH]c(C)n1 165900492 344272430 /nfs/dbraw/zinc/27/24/30/344272430.db2.gz UESZNJYJSUWNQC-UHFFFAOYSA-N 0 0 199.641 1.655 10 30 ADEERN CCn1ncc(C#CC(C)(C)O)c1C 165969024 344272694 /nfs/dbraw/zinc/27/26/94/344272694.db2.gz OMGKULHDJIJHCR-UHFFFAOYSA-N 0 0 192.262 1.334 10 30 ADEERN C#CC[C@@H](NN)c1ccc(C)cc1 165949030 344272700 /nfs/dbraw/zinc/27/27/00/344272700.db2.gz CGNQYAHTTHNNEL-LLVKDONJSA-N 0 0 174.247 1.523 10 30 ADEERN CC(C)(O)C#Cc1ccncc1F 165965076 344272719 /nfs/dbraw/zinc/27/27/19/344272719.db2.gz VZQSPNWBJPZVQH-UHFFFAOYSA-N 0 0 179.194 1.343 10 30 ADEERN CCCn1cc(C#CC(C)(C)O)cn1 165959810 344272859 /nfs/dbraw/zinc/27/28/59/344272859.db2.gz MTSJSWOUSAKHSZ-UHFFFAOYSA-N 0 0 192.262 1.416 10 30 ADEERN C#CC[C@@H](NN)c1cccc(Cl)c1 165997893 344273112 /nfs/dbraw/zinc/27/31/12/344273112.db2.gz URHIRKMRNDHFMI-SNVBAGLBSA-N 0 0 194.665 1.868 10 30 ADEERN C#C[C@@H](NN)c1cccc(Cl)c1 165988830 344273179 /nfs/dbraw/zinc/27/31/79/344273179.db2.gz MUHHZYIEQXIOLD-SECBINFHSA-N 0 0 180.638 1.478 10 30 ADEERN C#CC[C@H](NN)c1cccc(Cl)c1 165997775 344273192 /nfs/dbraw/zinc/27/31/92/344273192.db2.gz URHIRKMRNDHFMI-JTQLQIEISA-N 0 0 194.665 1.868 10 30 ADEERN C#CC(C)(C)Oc1cc(N)nc(C)n1 166004444 344273237 /nfs/dbraw/zinc/27/32/37/344273237.db2.gz ADHUTOZXZPYAIF-UHFFFAOYSA-N 0 0 191.234 1.158 10 30 ADEERN C#CC(C)(C)Oc1cncc(NC)c1 166005616 344273339 /nfs/dbraw/zinc/27/33/39/344273339.db2.gz TYTUONJQZSAHRC-UHFFFAOYSA-N 0 0 190.246 1.914 10 30 ADEERN C#CC(C)(C)Oc1nc(N)ncc1C 166001075 344273406 /nfs/dbraw/zinc/27/34/06/344273406.db2.gz LVJFHHOXIRRLQG-UHFFFAOYSA-N 0 0 191.234 1.158 10 30 ADEERN C#CC(C)(C)Oc1cncc(N)c1 165996816 344273422 /nfs/dbraw/zinc/27/34/22/344273422.db2.gz YSMTYZMWSLAZAI-UHFFFAOYSA-N 0 0 176.219 1.454 10 30 ADEERN OCCC#C[C@@H](O)C1CCCCC1 166028727 344273760 /nfs/dbraw/zinc/27/37/60/344273760.db2.gz JBIBVNFSNRUDIY-LLVKDONJSA-N 0 0 182.263 1.313 10 30 ADEERN CC1=CCN(C2=CC(=O)CC2)CC1 166075076 344274162 /nfs/dbraw/zinc/27/41/62/344274162.db2.gz DWNZPJIFGBQQSK-UHFFFAOYSA-N 0 0 177.247 1.885 10 30 ADEERN C#C[C@]1(O)CCCc2occc21 166151591 344275272 /nfs/dbraw/zinc/27/52/72/344275272.db2.gz PWIHQMGGWQMUOG-JTQLQIEISA-N 0 0 162.188 1.437 10 30 ADEERN CC[C@H]1CCN(C(=O)C2(C#N)CC2)C1 166190341 344275789 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0 0 114.188 1.821 10 30 ADEERN [N-]=[N+]=Nc1cc(=O)[nH]c(C2CC2)n1 166541004 344284035 /nfs/dbraw/zinc/28/40/35/344284035.db2.gz ZEMMVRXJEYUOPK-UHFFFAOYSA-N 0 0 177.167 1.589 10 30 ADEERN CCc1nc(N=[N+]=[N-])cc(=O)[nH]1 166541758 344284162 /nfs/dbraw/zinc/28/41/62/344284162.db2.gz RXSUHVVCJDKMMY-UHFFFAOYSA-N 0 0 165.156 1.274 10 30 ADEERN CCC(C)(C)[C@@H]1CO1 166527606 344284188 /nfs/dbraw/zinc/28/41/88/344284188.db2.gz NLYCMIIXDASRDV-LURJTMIESA-N 0 0 114.188 1.821 10 30 ADEERN CC(C)c1nc(N=[N+]=[N-])cc(=O)[nH]1 166541503 344284225 /nfs/dbraw/zinc/28/42/25/344284225.db2.gz IGSYKQHGLIJSPQ-UHFFFAOYSA-N 0 0 179.183 1.835 10 30 ADEERN C#CCOc1cc(C)c(N)cc1F 166535154 344284267 /nfs/dbraw/zinc/28/42/67/344284267.db2.gz ZHUMXKXSWQCLEC-UHFFFAOYSA-N 0 0 179.194 1.728 10 30 ADEERN N#CC[C@]1(O)CCc2cc(F)ccc21 166596438 344285412 /nfs/dbraw/zinc/28/54/12/344285412.db2.gz UWKXDGJVZSSYHY-LLVKDONJSA-N 0 0 191.205 1.873 10 30 ADEERN N#CC[C@@]1(O)CCc2cc(F)ccc21 166596328 344285603 /nfs/dbraw/zinc/28/56/03/344285603.db2.gz UWKXDGJVZSSYHY-NSHDSACASA-N 0 0 191.205 1.873 10 30 ADEERN Cc1cc(OCC#N)c(F)cc1N 166612255 344285690 /nfs/dbraw/zinc/28/56/90/344285690.db2.gz LVQWKUBLPDUPMB-UHFFFAOYSA-N 0 0 180.182 1.619 10 30 ADEERN C#CCNc1cnccc1Cl 166664039 344286439 /nfs/dbraw/zinc/28/64/39/344286439.db2.gz KBSCGKVNHKNFBY-UHFFFAOYSA-N 0 0 166.611 1.780 10 30 ADEERN C#C[C@@H](C)NC(=O)N1CCCCC1 166653559 344286428 /nfs/dbraw/zinc/28/64/28/344286428.db2.gz BANXKSMEEDMIRS-SECBINFHSA-N 0 0 180.251 1.204 10 30 ADEERN C#C[C@@H](C)NC(=O)OC(C)C 166652652 344286596 /nfs/dbraw/zinc/28/65/96/344286596.db2.gz BAQLTXQSCOMGBE-SSDOTTSWSA-N 0 0 155.197 1.143 10 30 ADEERN C#C[C@H](C)NC(=O)OC(C)C 166652532 344286752 /nfs/dbraw/zinc/28/67/52/344286752.db2.gz BAQLTXQSCOMGBE-ZETCQYMHSA-N 0 0 155.197 1.143 10 30 ADEERN C#C[C@H](C)NC(=O)N1CCCCC1 166653436 344286772 /nfs/dbraw/zinc/28/67/72/344286772.db2.gz BANXKSMEEDMIRS-VIFPVBQESA-N 0 0 180.251 1.204 10 30 ADEERN C[C@H]1[C@H](C)C[C@@H](C)CN1C(=O)CC#N 166680934 344286943 /nfs/dbraw/zinc/28/69/43/344286943.db2.gz PNZPQMRZVYWTCT-BBBLOLIVSA-N 0 0 194.278 1.793 10 30 ADEERN C#C[C@H](C)N[C@H]1CCCC[C@@H]1C#N 166689344 344286976 /nfs/dbraw/zinc/28/69/76/344286976.db2.gz MKVQRMXKWNAZAV-AXFHLTTASA-N 0 0 176.263 1.680 10 30 ADEERN C[C@H]1C[C@@H](C)CN(C(=O)CC#N)[C@H]1C 166680715 344287008 /nfs/dbraw/zinc/28/70/08/344287008.db2.gz PNZPQMRZVYWTCT-UTLUCORTSA-N 0 0 194.278 1.793 10 30 ADEERN C#C[C@H](C)N[C@@H]1CCCC[C@@H]1C#N 166689127 344287281 /nfs/dbraw/zinc/28/72/81/344287281.db2.gz MKVQRMXKWNAZAV-HBNTYKKESA-N 0 0 176.263 1.680 10 30 ADEERN COc1c(CS)c(C)nn1C 166695263 344287294 /nfs/dbraw/zinc/28/72/94/344287294.db2.gz ZCHVTZVGGDPZJA-UHFFFAOYSA-N 0 0 172.253 1.167 10 30 ADEERN CC(C)(C)[C@H]1CCN(/C(N)=[NH+]/O)C1 166724637 344287568 /nfs/dbraw/zinc/28/75/68/344287568.db2.gz MJGZWNVIRZZZQS-ZETCQYMHSA-N 0 0 185.271 1.058 10 30 ADEERN C[C@H]1[C@H](C)C[C@@H](C)CN1CC#N 166708450 344287778 /nfs/dbraw/zinc/28/77/78/344287778.db2.gz AFBUTYHJAOPBJG-BBBLOLIVSA-N 0 0 166.268 1.876 10 30 ADEERN C[C@H]1C[C@@H](C)CN(CC#N)[C@H]1C 166708246 344287868 /nfs/dbraw/zinc/28/78/68/344287868.db2.gz AFBUTYHJAOPBJG-UTLUCORTSA-N 0 0 166.268 1.876 10 30 ADEERN CO[C@H](C)CCC(=O)N(C)[C@@H](C)C#N 166742797 344288047 /nfs/dbraw/zinc/28/80/47/344288047.db2.gz DEGVNBUOJWNNPM-DTWKUNHWSA-N 0 0 198.266 1.172 10 30 ADEERN CO[C@H](C)CCC(=O)N(C)[C@H](C)C#N 166743024 344288177 /nfs/dbraw/zinc/28/81/77/344288177.db2.gz DEGVNBUOJWNNPM-RKDXNWHRSA-N 0 0 198.266 1.172 10 30 ADEERN CO[C@@H](C)CCC(=O)N(C)[C@H](C)C#N 166742907 344288270 /nfs/dbraw/zinc/28/82/70/344288270.db2.gz DEGVNBUOJWNNPM-BDAKNGLRSA-N 0 0 198.266 1.172 10 30 ADEERN C#C[C@@H](C)NC/C(Cl)=C/Cl 166741955 344288393 /nfs/dbraw/zinc/28/83/93/344288393.db2.gz CZSAFZNHSUXTHN-CDXJMXTPSA-N 0 0 178.062 1.917 10 30 ADEERN CO[C@@H](C)CCC(=O)N(C)[C@@H](C)C#N 166742672 344288454 /nfs/dbraw/zinc/28/84/54/344288454.db2.gz DEGVNBUOJWNNPM-IUCAKERBSA-N 0 0 198.266 1.172 10 30 ADEERN C#CC[C@H](NN)c1ccccc1 166793889 344289258 /nfs/dbraw/zinc/28/92/58/344289258.db2.gz OKPDNLQVIPRKSO-JTQLQIEISA-N 0 0 160.220 1.214 10 30 ADEERN C#CC[C@@H](NN)c1ccccc1 166793997 344289442 /nfs/dbraw/zinc/28/94/42/344289442.db2.gz OKPDNLQVIPRKSO-SNVBAGLBSA-N 0 0 160.220 1.214 10 30 ADEERN N#CCn1ccc2cccc(N)c21 166797582 344289615 /nfs/dbraw/zinc/28/96/15/344289615.db2.gz CXZZMPPQMAOWFR-UHFFFAOYSA-N 0 0 171.203 1.747 10 30 ADEERN CCC#CCCOCC 166810568 344289622 /nfs/dbraw/zinc/28/96/22/344289622.db2.gz LLWGAXQCITWPTR-UHFFFAOYSA-N 0 0 126.199 1.826 10 30 ADEERN CC[C@@H]1CCN(C(=O)CS)C1 166815229 344289747 /nfs/dbraw/zinc/28/97/47/344289747.db2.gz OJQIKLFFMDMAMC-SSDOTTSWSA-N 0 0 173.281 1.175 10 30 ADEERN C#C[C@@H](O)c1cn(C)nc1C(C)(C)C 166816347 344289750 /nfs/dbraw/zinc/28/97/50/344289750.db2.gz INSNRKKCABNDMT-SECBINFHSA-N 0 0 192.262 1.384 10 30 ADEERN C#C[C@H](O)c1cn(C)nc1C(C)(C)C 166816422 344289817 /nfs/dbraw/zinc/28/98/17/344289817.db2.gz INSNRKKCABNDMT-VIFPVBQESA-N 0 0 192.262 1.384 10 30 ADEERN CC[C@H]1CCN(C(=O)CS)C1 166815329 344289903 /nfs/dbraw/zinc/28/99/03/344289903.db2.gz OJQIKLFFMDMAMC-ZETCQYMHSA-N 0 0 173.281 1.175 10 30 ADEERN Nc1ccc(CCS)cc1 166825739 344290389 /nfs/dbraw/zinc/29/03/89/344290389.db2.gz JNHREGBAULZROH-UHFFFAOYSA-N 0 0 153.250 1.741 10 30 ADEERN C=CCCCSc1nc[nH]n1 166837864 344290414 /nfs/dbraw/zinc/29/04/14/344290414.db2.gz FZRITSUNJKWMKD-UHFFFAOYSA-N 0 0 169.253 1.863 10 30 ADEERN COc1ccc([C@H](C#N)N(C)C)cn1 166859678 344291055 /nfs/dbraw/zinc/29/10/55/344291055.db2.gz CUIGBUCGWKPHCZ-VIFPVBQESA-N 0 0 191.234 1.216 10 30 ADEERN COc1ccc([C@@H](C#N)N(C)C)cn1 166859789 344291280 /nfs/dbraw/zinc/29/12/80/344291280.db2.gz CUIGBUCGWKPHCZ-SECBINFHSA-N 0 0 191.234 1.216 10 30 ADEERN C#C[C@@H](C)Nc1cc(OC)nc(C)n1 166885670 344291498 /nfs/dbraw/zinc/29/14/98/344291498.db2.gz NSAZQPJHFTXVKV-SSDOTTSWSA-N 0 0 191.234 1.227 10 30 ADEERN C#C[C@H](C)Nc1cc(OC)nc(C)n1 166885559 344291569 /nfs/dbraw/zinc/29/15/69/344291569.db2.gz NSAZQPJHFTXVKV-ZETCQYMHSA-N 0 0 191.234 1.227 10 30 ADEERN C#C[C@H](C)Nc1cc(CCC)ncn1 166881677 344291633 /nfs/dbraw/zinc/29/16/33/344291633.db2.gz MPSKCBQMJCFZMO-VIFPVBQESA-N 0 0 189.262 1.863 10 30 ADEERN C#C[C@@H](C)Nc1cc(CCC)ncn1 166881801 344291672 /nfs/dbraw/zinc/29/16/72/344291672.db2.gz MPSKCBQMJCFZMO-SECBINFHSA-N 0 0 189.262 1.863 10 30 ADEERN C#C[C@@H](C)Nc1[nH+]ccn1CC 166885218 344291688 /nfs/dbraw/zinc/29/16/88/344291688.db2.gz RPBRGWKEXFEEFA-MRVPVSSYSA-N 0 0 163.224 1.337 10 30 ADEERN C#C[C@H](C)Nc1[nH+]ccn1CC 166885118 344291770 /nfs/dbraw/zinc/29/17/70/344291770.db2.gz RPBRGWKEXFEEFA-QMMMGPOBSA-N 0 0 163.224 1.337 10 30 ADEERN C#CC[C@@]1(C)CCC(=O)C1 166878505 344291837 /nfs/dbraw/zinc/29/18/37/344291837.db2.gz TXWZDHADUFQXRD-VIFPVBQESA-N 0 0 136.194 1.769 10 30 ADEERN O=C1CCSC(=O)N1CCS 166877536 344291927 /nfs/dbraw/zinc/29/19/27/344291927.db2.gz OGHHLKSIKJARGD-UHFFFAOYSA-N 0 0 191.277 1.002 10 30 ADEERN C#CC[C@]1(C)CCC(=O)C1 166878593 344291948 /nfs/dbraw/zinc/29/19/48/344291948.db2.gz TXWZDHADUFQXRD-SECBINFHSA-N 0 0 136.194 1.769 10 30 ADEERN C=C(C)C[C@@H](NN)C(C)C 166886337 344292003 /nfs/dbraw/zinc/29/20/03/344292003.db2.gz WQKBPSUKACDDDX-MRVPVSSYSA-N 0 0 142.246 1.441 10 30 ADEERN C#C[C@@H](C)Nc1ccncc1[N+](=O)[O-] 166890045 344292007 /nfs/dbraw/zinc/29/20/07/344292007.db2.gz WPGQLCNOGIIMQC-SSDOTTSWSA-N 0 0 191.190 1.423 10 30 ADEERN C=C(C)[C@@H](NN)C(C)C 166888621 344292011 /nfs/dbraw/zinc/29/20/11/344292011.db2.gz DLRBIFYWVWOUFQ-SSDOTTSWSA-N 0 0 128.219 1.050 10 30 ADEERN C#C[C@H](C)Nc1nccnc1C 166893296 344292042 /nfs/dbraw/zinc/29/20/42/344292042.db2.gz OXFDLTXJCIJDOY-ZETCQYMHSA-N 0 0 161.208 1.219 10 30 ADEERN C#C[C@@H](C)Nc1cccc(OCC)n1 166897818 344292072 /nfs/dbraw/zinc/29/20/72/344292072.db2.gz MESINQTVJAZIGA-SECBINFHSA-N 0 0 190.246 1.914 10 30 ADEERN C#C[C@H](C)Nc1ncccc1F 166891508 344292143 /nfs/dbraw/zinc/29/21/43/344292143.db2.gz UJRYPUMGRDAWLL-ZETCQYMHSA-N 0 0 164.183 1.654 10 30 ADEERN C#C[C@H](C)Nc1ccc(Cl)nn1 166888105 344292150 /nfs/dbraw/zinc/29/21/50/344292150.db2.gz WMNZCMSBEOXCSC-LURJTMIESA-N 0 0 181.626 1.564 10 30 ADEERN Cc1cc(F)cc([N+](=O)[O-])c1C#N 166892455 344292158 /nfs/dbraw/zinc/29/21/58/344292158.db2.gz WANPROVJNBPOPC-UHFFFAOYSA-N 0 0 180.138 1.914 10 30 ADEERN C#C[C@@H](C)Nc1ccc(C)nn1 166889582 344292173 /nfs/dbraw/zinc/29/21/73/344292173.db2.gz PBEIKBWNZRPUSR-SSDOTTSWSA-N 0 0 161.208 1.219 10 30 ADEERN C#C[C@H](C)Nc1ccncc1[N+](=O)[O-] 166889929 344292217 /nfs/dbraw/zinc/29/22/17/344292217.db2.gz WPGQLCNOGIIMQC-ZETCQYMHSA-N 0 0 191.190 1.423 10 30 ADEERN C#C[C@@H](C)Nc1nccnc1C 166893400 344292225 /nfs/dbraw/zinc/29/22/25/344292225.db2.gz OXFDLTXJCIJDOY-SSDOTTSWSA-N 0 0 161.208 1.219 10 30 ADEERN C=C(C)C[C@H](NN)C(C)C 166886440 344292242 /nfs/dbraw/zinc/29/22/42/344292242.db2.gz WQKBPSUKACDDDX-QMMMGPOBSA-N 0 0 142.246 1.441 10 30 ADEERN C=C(C)[C@H](NN)C(C)C 166888727 344292246 /nfs/dbraw/zinc/29/22/46/344292246.db2.gz DLRBIFYWVWOUFQ-ZETCQYMHSA-N 0 0 128.219 1.050 10 30 ADEERN C#C[C@@H](C)Nc1ccn2nccc2n1 166892216 344292254 /nfs/dbraw/zinc/29/22/54/344292254.db2.gz CLDXTGUPSZLMRW-MRVPVSSYSA-N 0 0 186.218 1.163 10 30 ADEERN C#C[C@H](C)Nc1cccc(OCC)n1 166897704 344292260 /nfs/dbraw/zinc/29/22/60/344292260.db2.gz MESINQTVJAZIGA-VIFPVBQESA-N 0 0 190.246 1.914 10 30 ADEERN C#C[C@H](C)Nc1ccn2nccc2n1 166892114 344292291 /nfs/dbraw/zinc/29/22/91/344292291.db2.gz CLDXTGUPSZLMRW-QMMMGPOBSA-N 0 0 186.218 1.163 10 30 ADEERN C#C[C@H](C)Nc1ccc(C)nn1 166889460 344292338 /nfs/dbraw/zinc/29/23/38/344292338.db2.gz PBEIKBWNZRPUSR-ZETCQYMHSA-N 0 0 161.208 1.219 10 30 ADEERN C#C[C@@H](C)Nc1ccccn1 166897119 344292342 /nfs/dbraw/zinc/29/23/42/344292342.db2.gz JNDUTXZFTNYNBO-MRVPVSSYSA-N 0 0 146.193 1.515 10 30 ADEERN C#C[C@H](C)Nc1ccccn1 166897011 344292370 /nfs/dbraw/zinc/29/23/70/344292370.db2.gz JNDUTXZFTNYNBO-QMMMGPOBSA-N 0 0 146.193 1.515 10 30 ADEERN C#C[C@@H](C)Nc1ncccc1F 166891619 344292384 /nfs/dbraw/zinc/29/23/84/344292384.db2.gz UJRYPUMGRDAWLL-SSDOTTSWSA-N 0 0 164.183 1.654 10 30 ADEERN C#C[C@@H](C)Nc1ccc(Cl)nn1 166888211 344292414 /nfs/dbraw/zinc/29/24/14/344292414.db2.gz WMNZCMSBEOXCSC-ZCFIWIBFSA-N 0 0 181.626 1.564 10 30 ADEERN C#C[C@H](C)Nc1ccc(F)cn1 166914698 344292508 /nfs/dbraw/zinc/29/25/08/344292508.db2.gz JAAXBZXYJRJHMC-ZETCQYMHSA-N 0 0 164.183 1.654 10 30 ADEERN C#C[C@H](C)Nc1cccc(OC)n1 166902358 344292512 /nfs/dbraw/zinc/29/25/12/344292512.db2.gz GERJTVRXEHRNNV-QMMMGPOBSA-N 0 0 176.219 1.524 10 30 ADEERN C#C[C@@H](C)Nc1nccc(OCC)n1 166907076 344292514 /nfs/dbraw/zinc/29/25/14/344292514.db2.gz ZYJVDRLCIDNDSH-MRVPVSSYSA-N 0 0 191.234 1.309 10 30 ADEERN C#C[C@@H](C)Nc1nc(C)cs1 166910726 344292527 /nfs/dbraw/zinc/29/25/27/344292527.db2.gz OWPPUVQOLYKFDX-ZCFIWIBFSA-N 0 0 166.249 1.885 10 30 ADEERN C#C[C@@H](C)Nc1ncccc1OC 166900819 344292543 /nfs/dbraw/zinc/29/25/43/344292543.db2.gz DZAFVXAQRHAHPN-MRVPVSSYSA-N 0 0 176.219 1.524 10 30 ADEERN C#C[C@H](C)Nc1ncccc1OC 166900708 344292564 /nfs/dbraw/zinc/29/25/64/344292564.db2.gz DZAFVXAQRHAHPN-QMMMGPOBSA-N 0 0 176.219 1.524 10 30 ADEERN COc1ccc([C@H](O)CC#N)cn1 166903367 344292576 /nfs/dbraw/zinc/29/25/76/344292576.db2.gz NSNWVUDGSRDFON-MRVPVSSYSA-N 0 0 178.191 1.037 10 30 ADEERN C#C[C@@H](C)Nc1cccc(OC)n1 166902462 344292578 /nfs/dbraw/zinc/29/25/78/344292578.db2.gz GERJTVRXEHRNNV-MRVPVSSYSA-N 0 0 176.219 1.524 10 30 ADEERN C#C[C@H](C)Nc1nc(C)cs1 166910607 344292587 /nfs/dbraw/zinc/29/25/87/344292587.db2.gz OWPPUVQOLYKFDX-LURJTMIESA-N 0 0 166.249 1.885 10 30 ADEERN C#C[C@@H](C)Nc1ccc(F)cn1 166914807 344292597 /nfs/dbraw/zinc/29/25/97/344292597.db2.gz JAAXBZXYJRJHMC-SSDOTTSWSA-N 0 0 164.183 1.654 10 30 ADEERN C#C[C@H](C)Nc1ccnc(OC)c1 166903292 344292600 /nfs/dbraw/zinc/29/26/00/344292600.db2.gz KRDMKLIVCVGBHM-QMMMGPOBSA-N 0 0 176.219 1.524 10 30 ADEERN C#C[C@H](C)Nc1ncc(F)cc1F 166908360 344292605 /nfs/dbraw/zinc/29/26/05/344292605.db2.gz XIZFPPYYSYVMKS-LURJTMIESA-N 0 0 182.173 1.793 10 30 ADEERN C[C@@H](CC(=O)NO)c1ccc(N)cc1 166913711 344292610 /nfs/dbraw/zinc/29/26/10/344292610.db2.gz AQKKSVLESUXVFU-ZETCQYMHSA-N 0 0 194.234 1.268 10 30 ADEERN C#C[C@H](C)Nc1nccc(OCC)n1 166906974 344292641 /nfs/dbraw/zinc/29/26/41/344292641.db2.gz ZYJVDRLCIDNDSH-QMMMGPOBSA-N 0 0 191.234 1.309 10 30 ADEERN C#C[C@@H](C)Nc1cc(C)ccn1 166902946 344292643 /nfs/dbraw/zinc/29/26/43/344292643.db2.gz IJUSZCSDCWAXOQ-SECBINFHSA-N 0 0 160.220 1.824 10 30 ADEERN C#C[C@H](C)Nc1cccc(C)n1 166898617 344292755 /nfs/dbraw/zinc/29/27/55/344292755.db2.gz TZFGCWNNHDJPHE-QMMMGPOBSA-N 0 0 160.220 1.824 10 30 ADEERN COc1ccc([C@@H](O)CC#N)cn1 166903484 344292690 /nfs/dbraw/zinc/29/26/90/344292690.db2.gz NSNWVUDGSRDFON-QMMMGPOBSA-N 0 0 178.191 1.037 10 30 ADEERN C[C@H](CC(=O)NO)c1ccc(N)cc1 166913826 344292698 /nfs/dbraw/zinc/29/26/98/344292698.db2.gz AQKKSVLESUXVFU-SSDOTTSWSA-N 0 0 194.234 1.268 10 30 ADEERN C#C[C@H](C)Nc1cc(C)ccn1 166902825 344292704 /nfs/dbraw/zinc/29/27/04/344292704.db2.gz IJUSZCSDCWAXOQ-VIFPVBQESA-N 0 0 160.220 1.824 10 30 ADEERN C#C[C@@H](C)Nc1ncc(F)cc1F 166908448 344292782 /nfs/dbraw/zinc/29/27/82/344292782.db2.gz XIZFPPYYSYVMKS-ZCFIWIBFSA-N 0 0 182.173 1.793 10 30 ADEERN C#C[C@@H](C)Nc1ccnc(OC)c1 166903413 344292802 /nfs/dbraw/zinc/29/28/02/344292802.db2.gz KRDMKLIVCVGBHM-MRVPVSSYSA-N 0 0 176.219 1.524 10 30 ADEERN COc1ccc(CS)cn1 166917191 344293139 /nfs/dbraw/zinc/29/31/39/344293139.db2.gz QHPWWYZDIJABHO-UHFFFAOYSA-N 0 0 155.222 1.520 10 30 ADEERN C=C[C@H](NN)c1ccccc1C 166965298 344293543 /nfs/dbraw/zinc/29/35/43/344293543.db2.gz QRVIUTLNSHOGOO-JTQLQIEISA-N 0 0 162.236 1.685 10 30 ADEERN CCOC(=O)/C(C)=C(\C)C(C)=O 166947626 344293600 /nfs/dbraw/zinc/29/36/00/344293600.db2.gz XSMDEAVNXYFLQQ-VOTSOKGWSA-N 0 0 170.208 1.475 10 30 ADEERN N/C(=N/O)c1cncc2ccccc12 166957535 344293666 /nfs/dbraw/zinc/29/36/66/344293666.db2.gz HYXHLNIYONWUSL-UHFFFAOYSA-N 0 0 187.202 1.329 10 30 ADEERN N#COc1ccc(C#N)cc1 166951227 344293669 /nfs/dbraw/zinc/29/36/69/344293669.db2.gz XWAIBJUMHKMLAU-UHFFFAOYSA-N 0 0 144.133 1.418 10 30 ADEERN C=C[C@@H](NN)c1ccccc1C 166965196 344293784 /nfs/dbraw/zinc/29/37/84/344293784.db2.gz QRVIUTLNSHOGOO-SNVBAGLBSA-N 0 0 162.236 1.685 10 30 ADEERN C#C[C@@H](NN)c1ccccc1C 166977198 344293966 /nfs/dbraw/zinc/29/39/66/344293966.db2.gz YYQXTPMFILVLTJ-SNVBAGLBSA-N 0 0 160.220 1.133 10 30 ADEERN C#C[C@H](NN)c1ccccc1C 166977307 344293949 /nfs/dbraw/zinc/29/39/49/344293949.db2.gz YYQXTPMFILVLTJ-JTQLQIEISA-N 0 0 160.220 1.133 10 30 ADEERN C#C[C@@H]1CCC[C@@H](O)C1 166994544 344294349 /nfs/dbraw/zinc/29/43/49/344294349.db2.gz WLEJRZPQQXAKPJ-HTQZYQBOSA-N 0 0 124.183 1.171 10 30 ADEERN C#C[C@H]1CCC[C@H](O)C1 166994430 344294476 /nfs/dbraw/zinc/29/44/76/344294476.db2.gz WLEJRZPQQXAKPJ-YUMQZZPRSA-N 0 0 124.183 1.171 10 30 ADEERN C#C[C@H]1CCC[C@@H](O)C1 166994323 344294537 /nfs/dbraw/zinc/29/45/37/344294537.db2.gz WLEJRZPQQXAKPJ-JGVFFNPUSA-N 0 0 124.183 1.171 10 30 ADEERN C#C[C@@H]1CCC[C@H](O)C1 166994663 344294630 /nfs/dbraw/zinc/29/46/30/344294630.db2.gz WLEJRZPQQXAKPJ-SFYZADRCSA-N 0 0 124.183 1.171 10 30 ADEERN C#C[C@H](NN)c1cccc(C)c1 167017855 344295428 /nfs/dbraw/zinc/29/54/28/344295428.db2.gz FMSAWCOCGGNOCJ-JTQLQIEISA-N 0 0 160.220 1.133 10 30 ADEERN CS(=O)(=O)c1cccnc1N=[N+]=[N-] 167016916 344295484 /nfs/dbraw/zinc/29/54/84/344295484.db2.gz DHFACNXVHAZUDO-UHFFFAOYSA-N 0 0 198.207 1.427 10 30 ADEERN C[C@@H]1C[C@H]1CNc1nnccc1C#N 167034498 344295806 /nfs/dbraw/zinc/29/58/06/344295806.db2.gz IRETWRRUEKYBSC-APPZFPTMSA-N 0 0 188.234 1.416 10 30 ADEERN C[C@H]1C[C@@H]1CNc1nnccc1C#N 167034394 344295922 /nfs/dbraw/zinc/29/59/22/344295922.db2.gz IRETWRRUEKYBSC-IONNQARKSA-N 0 0 188.234 1.416 10 30 ADEERN CC[C@](C)(C#N)C(=O)NC[C@@H]1C[C@@H]1C 167033014 344295936 /nfs/dbraw/zinc/29/59/36/344295936.db2.gz ZUICNISSQZSEFZ-ATZCPNFKSA-N 0 0 194.278 1.698 10 30 ADEERN Cc1ccc(CC#N)c(C#N)c1 167033871 344295947 /nfs/dbraw/zinc/29/59/47/344295947.db2.gz FREHWRRNOYCWSJ-UHFFFAOYSA-N 0 0 156.188 1.933 10 30 ADEERN N#Cc1ccc(NC(N)=O)c(F)c1 167038896 344295971 /nfs/dbraw/zinc/29/59/71/344295971.db2.gz HWACABMHZLVREK-UHFFFAOYSA-N 0 0 179.154 1.188 10 30 ADEERN C#C[C@@H](C)NC(=O)Oc1ccccc1 167039093 344296028 /nfs/dbraw/zinc/29/60/28/344296028.db2.gz PCHCGSHSYURJEQ-SECBINFHSA-N 0 0 189.214 1.797 10 30 ADEERN C#C[C@H](C)NC(=O)Oc1ccccc1 167038985 344296057 /nfs/dbraw/zinc/29/60/57/344296057.db2.gz PCHCGSHSYURJEQ-VIFPVBQESA-N 0 0 189.214 1.797 10 30 ADEERN CSC(=NC[C@@H]1C[C@H]1C)NC#N 167037094 344296074 /nfs/dbraw/zinc/29/60/74/344296074.db2.gz FSVHCLOFDHQOBB-RQJHMYQMSA-N 0 0 183.280 1.432 10 30 ADEERN CSC(=NC[C@@H]1C[C@@H]1C)NC#N 167037198 344296077 /nfs/dbraw/zinc/29/60/77/344296077.db2.gz FSVHCLOFDHQOBB-BQBZGAKWSA-N 0 0 183.280 1.432 10 30 ADEERN C[C@@H]1C[C@@H]1CNc1nnccc1C#N 167034281 344296098 /nfs/dbraw/zinc/29/60/98/344296098.db2.gz IRETWRRUEKYBSC-VXNVDRBHSA-N 0 0 188.234 1.416 10 30 ADEERN CC[C@](C)(C#N)C(=O)NC[C@H]1C[C@@H]1C 167033210 344296102 /nfs/dbraw/zinc/29/61/02/344296102.db2.gz ZUICNISSQZSEFZ-IQJOONFLSA-N 0 0 194.278 1.698 10 30 ADEERN C[C@H]1C[C@H]1CNc1nnccc1C#N 167034594 344296115 /nfs/dbraw/zinc/29/61/15/344296115.db2.gz IRETWRRUEKYBSC-CBAPKCEASA-N 0 0 188.234 1.416 10 30 ADEERN C=C(Cl)CNc1ncc(OC)cn1 167063973 344296383 /nfs/dbraw/zinc/29/63/83/344296383.db2.gz AYDGPPFCQOQEPG-UHFFFAOYSA-N 0 0 199.641 1.650 10 30 ADEERN Cc1cccnc1CN(C)[C@H](C)C#N 167064680 344296574 /nfs/dbraw/zinc/29/65/74/344296574.db2.gz HJHLZCNEIUDZPZ-SNVBAGLBSA-N 0 0 189.262 1.734 10 30 ADEERN C#CC[C@@H](C)Nc1ncc(OC)cn1 167066625 344296981 /nfs/dbraw/zinc/29/69/81/344296981.db2.gz JZWKGKFBOAQPCR-MRVPVSSYSA-N 0 0 191.234 1.309 10 30 ADEERN C=C[C@@H](O)CCCC(=O)OCC 167088321 344297079 /nfs/dbraw/zinc/29/70/79/344297079.db2.gz XRAQPBQUKLEMCD-MRVPVSSYSA-N 0 0 172.224 1.267 10 30 ADEERN C#CC[C@H](C)Nc1ncc(OC)cn1 167066535 344297116 /nfs/dbraw/zinc/29/71/16/344297116.db2.gz JZWKGKFBOAQPCR-QMMMGPOBSA-N 0 0 191.234 1.309 10 30 ADEERN CCC[C@@](N)(C#N)CC 167129040 344297829 /nfs/dbraw/zinc/29/78/29/344297829.db2.gz PXPRJVSVJCILMW-SSDOTTSWSA-N 0 0 126.203 1.418 10 30 ADEERN CCC[C@](N)(C#N)CC 167128938 344297993 /nfs/dbraw/zinc/29/79/93/344297993.db2.gz PXPRJVSVJCILMW-ZETCQYMHSA-N 0 0 126.203 1.418 10 30 ADEERN CC(C)(C#N)CN1CCC(=O)CC1 167133363 344298262 /nfs/dbraw/zinc/29/82/62/344298262.db2.gz MGBWYXLJIBTHHJ-UHFFFAOYSA-N 0 0 180.251 1.201 10 30 ADEERN CO[C@@H](C)CN1CCCC[C@@H]1C#N 167144299 344298341 /nfs/dbraw/zinc/29/83/41/344298341.db2.gz WWIWBASAJJPQTN-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN C#C[C@@H](NN)c1ccc(C)c(F)c1 167189958 344299888 /nfs/dbraw/zinc/29/98/88/344299888.db2.gz VFRMOQYGMZYPKS-SNVBAGLBSA-N 0 0 178.210 1.272 10 30 ADEERN C#C[C@H](NN)c1ccc(C)c(F)c1 167190037 344299947 /nfs/dbraw/zinc/29/99/47/344299947.db2.gz VFRMOQYGMZYPKS-JTQLQIEISA-N 0 0 178.210 1.272 10 30 ADEERN C#CC[C@H](NN)C1CCCCC1 167233499 344300681 /nfs/dbraw/zinc/30/06/81/344300681.db2.gz RSCJXZWGJCMUIY-JTQLQIEISA-N 0 0 166.268 1.422 10 30 ADEERN C#CC[C@@H](NN)C1CCCCC1 167233609 344300760 /nfs/dbraw/zinc/30/07/60/344300760.db2.gz RSCJXZWGJCMUIY-SNVBAGLBSA-N 0 0 166.268 1.422 10 30 ADEERN Cc1nc(C)c(CC=O)s1 167231106 344300854 /nfs/dbraw/zinc/30/08/54/344300854.db2.gz MQAYYJDHUUVBCD-UHFFFAOYSA-N 0 0 155.222 1.501 10 30 ADEERN C#C[C@@H](NN)C1CCCCC1 167225908 344300886 /nfs/dbraw/zinc/30/08/86/344300886.db2.gz BHQMVNLKHRVCLN-SECBINFHSA-N 0 0 152.241 1.032 10 30 ADEERN C#C[C@H](NN)C1CCCCC1 167225817 344300907 /nfs/dbraw/zinc/30/09/07/344300907.db2.gz BHQMVNLKHRVCLN-VIFPVBQESA-N 0 0 152.241 1.032 10 30 ADEERN CO/N=C(\C)c1ccccc1[N+](=O)[O-] 167231358 344300931 /nfs/dbraw/zinc/30/09/31/344300931.db2.gz QQZUCOSFHHVUIH-JXMROGBWSA-N 0 0 194.190 1.965 10 30 ADEERN CC(C)(C)[C@H]1CC(=O)N(CCC#N)C1 167259584 344301257 /nfs/dbraw/zinc/30/12/57/344301257.db2.gz JIYWXDJFTZXFHJ-VIFPVBQESA-N 0 0 194.278 1.795 10 30 ADEERN CC(C)(C)[C@H]1CC(=O)N(CC#N)C1 167259800 344301300 /nfs/dbraw/zinc/30/13/00/344301300.db2.gz VZDGZIDMAIHDRG-QMMMGPOBSA-N 0 0 180.251 1.405 10 30 ADEERN CC(C)(C)[C@@H]1CC(=O)N(CC#N)C1 167259703 344301560 /nfs/dbraw/zinc/30/15/60/344301560.db2.gz VZDGZIDMAIHDRG-MRVPVSSYSA-N 0 0 180.251 1.405 10 30 ADEERN C#CCCN1C[C@H](C(C)(C)C)CC1=O 167285680 344301659 /nfs/dbraw/zinc/30/16/59/344301659.db2.gz NLVRCIVEDSTTJF-SNVBAGLBSA-N 0 0 193.290 1.904 10 30 ADEERN C#CCN1C[C@H](CCC)CC1=O 167284429 344301724 /nfs/dbraw/zinc/30/17/24/344301724.db2.gz NFKLJULLJGCVMO-SECBINFHSA-N 0 0 165.236 1.268 10 30 ADEERN C#CCCN1C[C@@H](C(C)(C)C)CC1=O 167285781 344301898 /nfs/dbraw/zinc/30/18/98/344301898.db2.gz NLVRCIVEDSTTJF-JTQLQIEISA-N 0 0 193.290 1.904 10 30 ADEERN O/N=C1\CCCc2cnccc21 167266231 344301933 /nfs/dbraw/zinc/30/19/33/344301933.db2.gz ODZAZPZPVLNASI-PKNBQFBNSA-N 0 0 162.192 1.596 10 30 ADEERN C#CCN1C[C@@H](CCC)CC1=O 167284516 344301969 /nfs/dbraw/zinc/30/19/69/344301969.db2.gz NFKLJULLJGCVMO-VIFPVBQESA-N 0 0 165.236 1.268 10 30 ADEERN CON=C1Cc2ccccc2C1 167312096 344302209 /nfs/dbraw/zinc/30/22/09/344302209.db2.gz NWOQHCQOOXMCBL-UHFFFAOYSA-N 0 0 161.204 1.788 10 30 ADEERN CC(C)[C@@H]1CC(=O)N(CCS)C1 167309364 344302254 /nfs/dbraw/zinc/30/22/54/344302254.db2.gz KMEBOSRJUAALGR-MRVPVSSYSA-N 0 0 187.308 1.421 10 30 ADEERN C=C[C@](C)(CO)C1CC1 167319951 344302312 /nfs/dbraw/zinc/30/23/12/344302312.db2.gz PULNWVSOBHJWEK-MRVPVSSYSA-N 0 0 126.199 1.581 10 30 ADEERN CC(C)[C@H]1CC(=O)N(CCS)C1 167309444 344302353 /nfs/dbraw/zinc/30/23/53/344302353.db2.gz KMEBOSRJUAALGR-QMMMGPOBSA-N 0 0 187.308 1.421 10 30 ADEERN C=C[C@@](C)(CO)C1CC1 167319837 344302500 /nfs/dbraw/zinc/30/25/00/344302500.db2.gz PULNWVSOBHJWEK-QMMMGPOBSA-N 0 0 126.199 1.581 10 30 ADEERN N#Cc1c2[nH]cccc-2ccc1=O 167305891 344302593 /nfs/dbraw/zinc/30/25/93/344302593.db2.gz MFMINGJGESSVIA-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN C=CC(=O)[C@H]1CO[C@H](C)C1 167342188 344302830 /nfs/dbraw/zinc/30/28/30/344302830.db2.gz JKVIBMGCSIMOOV-RNFRBKRXSA-N 0 0 140.182 1.167 10 30 ADEERN N#Cc1cccc(SCCO)c1 167346407 344302835 /nfs/dbraw/zinc/30/28/35/344302835.db2.gz FVILKRWIAFLNFD-UHFFFAOYSA-N 0 0 179.244 1.643 10 30 ADEERN C=CC(=O)[C@@H]1CO[C@@H](C)C1 167342084 344302922 /nfs/dbraw/zinc/30/29/22/344302922.db2.gz JKVIBMGCSIMOOV-BQBZGAKWSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@@H]1CO[C@H](C)C1 167341976 344302972 /nfs/dbraw/zinc/30/29/72/344302972.db2.gz JKVIBMGCSIMOOV-RQJHMYQMSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@H]1CO[C@@H](C)C1 167342288 344303031 /nfs/dbraw/zinc/30/30/31/344303031.db2.gz JKVIBMGCSIMOOV-NKWVEPMBSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@@H](C)C1CC1 167363539 344303368 /nfs/dbraw/zinc/30/33/68/344303368.db2.gz NZKDWRZDVUVJMH-LURJTMIESA-N 0 0 124.183 1.788 10 30 ADEERN C=CC(=O)[C@H](C)C1CC1 167363647 344303443 /nfs/dbraw/zinc/30/34/43/344303443.db2.gz NZKDWRZDVUVJMH-ZCFIWIBFSA-N 0 0 124.183 1.788 10 30 ADEERN C=CC(=O)[C@@H]1CC[C@@H](C)O1 167374173 344303785 /nfs/dbraw/zinc/30/37/85/344303785.db2.gz RWNFHOLPZKUURY-SVRRBLITSA-N 0 0 140.182 1.309 10 30 ADEERN C=CC(=O)[C@H]1CCO[C@@H]1C 167369640 344303815 /nfs/dbraw/zinc/30/38/15/344303815.db2.gz QRYLLQJURCVFJI-RQJHMYQMSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@H]1CC[C@H](C)O1 167374062 344303817 /nfs/dbraw/zinc/30/38/17/344303817.db2.gz RWNFHOLPZKUURY-POYBYMJQSA-N 0 0 140.182 1.309 10 30 ADEERN C=CC(=O)[C@H]1CC[C@@H](C)O1 167373954 344303864 /nfs/dbraw/zinc/30/38/64/344303864.db2.gz RWNFHOLPZKUURY-HTRCEHHLSA-N 0 0 140.182 1.309 10 30 ADEERN C=CC(=O)[C@@H]1CCO[C@H]1C 167369538 344303907 /nfs/dbraw/zinc/30/39/07/344303907.db2.gz QRYLLQJURCVFJI-NKWVEPMBSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@@H]1CCO[C@@H]1C 167369429 344303977 /nfs/dbraw/zinc/30/39/77/344303977.db2.gz QRYLLQJURCVFJI-RNFRBKRXSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@H]1CCO[C@H]1C 167369742 344304005 /nfs/dbraw/zinc/30/40/05/344304005.db2.gz QRYLLQJURCVFJI-BQBZGAKWSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@@H]1CC[C@H](C)O1 167374306 344304028 /nfs/dbraw/zinc/30/40/28/344304028.db2.gz RWNFHOLPZKUURY-XPUUQOCRSA-N 0 0 140.182 1.309 10 30 ADEERN 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344320336 /nfs/dbraw/zinc/32/03/36/344320336.db2.gz DTCANSKIGAQFMC-UHFFFAOYSA-N 0 0 152.193 1.660 10 30 ADEERN CCCC(=O)C1=CCCO1 168083572 344320359 /nfs/dbraw/zinc/32/03/59/344320359.db2.gz BPDLCKOKPHSOCO-UHFFFAOYSA-N 0 0 140.182 1.660 10 30 ADEERN CC[C@@H](C)C(=O)C1=CCCO1 168090208 344320416 /nfs/dbraw/zinc/32/04/16/344320416.db2.gz AWOBYTMJQSAWRL-SSDOTTSWSA-N 0 0 154.209 1.906 10 30 ADEERN O=C(C1=CCCO1)C1CC1 168083700 344320476 /nfs/dbraw/zinc/32/04/76/344320476.db2.gz GHDPMMMTPQMYPB-UHFFFAOYSA-N 0 0 138.166 1.270 10 30 ADEERN CSCC(=O)C1=CCCO1 168088282 344320487 /nfs/dbraw/zinc/32/04/87/344320487.db2.gz QWHYRPARJOLGKP-UHFFFAOYSA-N 0 0 158.222 1.223 10 30 ADEERN O=C(C1=CCCO1)c1cccnc1 168081663 344320501 /nfs/dbraw/zinc/32/05/01/344320501.db2.gz GRNADPQANYOCOE-UHFFFAOYSA-N 0 0 175.187 1.569 10 30 ADEERN O=C(Cc1ccncc1)C1=CCCO1 168087830 344320503 /nfs/dbraw/zinc/32/05/03/344320503.db2.gz HCDMWYZLPYHIEK-UHFFFAOYSA-N 0 0 189.214 1.497 10 30 ADEERN O=C(C1=CCCO1)c1cscn1 168105600 344320621 /nfs/dbraw/zinc/32/06/21/344320621.db2.gz YDJHGFWDQBRILO-UHFFFAOYSA-N 0 0 181.216 1.630 10 30 ADEERN C[C@]1(C(=O)C2=CCCO2)CCCO1 168104210 344320640 /nfs/dbraw/zinc/32/06/40/344320640.db2.gz KZMROQYXORZSSD-SNVBAGLBSA-N 0 0 182.219 1.429 10 30 ADEERN C[C@@H]1C[C@H]1C(=O)C1=CCCO1 168097324 344320678 /nfs/dbraw/zinc/32/06/78/344320678.db2.gz POJDXKQNUUJKSM-RNFRBKRXSA-N 0 0 152.193 1.516 10 30 ADEERN O=C(CC1CC1)C1=CCCO1 168105488 344320682 /nfs/dbraw/zinc/32/06/82/344320682.db2.gz ZDKXZUCIMDVWJC-UHFFFAOYSA-N 0 0 152.193 1.660 10 30 ADEERN O=C(C1=CCCO1)c1cncs1 168105374 344320692 /nfs/dbraw/zinc/32/06/92/344320692.db2.gz LKKXCYKQDVXUKX-UHFFFAOYSA-N 0 0 181.216 1.630 10 30 ADEERN C[C@@]1(C(=O)C2=CCCO2)CCCO1 168104313 344320700 /nfs/dbraw/zinc/32/07/00/344320700.db2.gz KZMROQYXORZSSD-JTQLQIEISA-N 0 0 182.219 1.429 10 30 ADEERN O=C(C1=CCCO1)[C@H]1CCCS1 168105935 344320703 /nfs/dbraw/zinc/32/07/03/344320703.db2.gz HVTPNRUSWXDDTB-MRVPVSSYSA-N 0 0 184.260 1.755 10 30 ADEERN O=C(C1=CCCO1)C1CCOCC1 168094395 344320714 /nfs/dbraw/zinc/32/07/14/344320714.db2.gz BKQHRSNDGZAQBZ-UHFFFAOYSA-N 0 0 182.219 1.286 10 30 ADEERN O=C(C1=CCCO1)[C@H]1CCCO1 168093963 344320867 /nfs/dbraw/zinc/32/08/67/344320867.db2.gz XSYBCLWVLAPWBI-MRVPVSSYSA-N 0 0 168.192 1.039 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)C1=CCCO1 168097144 344320781 /nfs/dbraw/zinc/32/07/81/344320781.db2.gz POJDXKQNUUJKSM-RQJHMYQMSA-N 0 0 152.193 1.516 10 30 ADEERN N#C[C@]1(N)Cc2ccc(Cl)cc2C1 168094653 344320805 /nfs/dbraw/zinc/32/08/05/344320805.db2.gz OTOGMGOKBZRYDH-JTQLQIEISA-N 0 0 192.649 1.660 10 30 ADEERN CN(CCC#N)c1ncc(F)cc1F 168097111 344320877 /nfs/dbraw/zinc/32/08/77/344320877.db2.gz MWXXBEFQSIMYGV-UHFFFAOYSA-N 0 0 197.188 1.710 10 30 ADEERN N#C[C@@]1(N)Cc2ccc(Cl)cc2C1 168094749 344320916 /nfs/dbraw/zinc/32/09/16/344320916.db2.gz OTOGMGOKBZRYDH-SNVBAGLBSA-N 0 0 192.649 1.660 10 30 ADEERN CC1(C(=O)C2=CCCO2)CC1 168105249 344320933 /nfs/dbraw/zinc/32/09/33/344320933.db2.gz PQVBRHXSSXNNBU-UHFFFAOYSA-N 0 0 152.193 1.660 10 30 ADEERN O=C(C1=CCCO1)[C@H]1CCCOC1 168094500 344320936 /nfs/dbraw/zinc/32/09/36/344320936.db2.gz LXQFFXUCBCRWPJ-QMMMGPOBSA-N 0 0 182.219 1.286 10 30 ADEERN C[C@H]1C[C@H]1C(=O)C1=CCCO1 168097425 344320939 /nfs/dbraw/zinc/32/09/39/344320939.db2.gz POJDXKQNUUJKSM-NKWVEPMBSA-N 0 0 152.193 1.516 10 30 ADEERN O=C(C1=CCCO1)[C@@H]1CCCOC1 168094588 344320951 /nfs/dbraw/zinc/32/09/51/344320951.db2.gz LXQFFXUCBCRWPJ-MRVPVSSYSA-N 0 0 182.219 1.286 10 30 ADEERN O=C(C1=CCCO1)[C@@H]1CCCO1 168094060 344320953 /nfs/dbraw/zinc/32/09/53/344320953.db2.gz XSYBCLWVLAPWBI-QMMMGPOBSA-N 0 0 168.192 1.039 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)C1=CCCO1 168097229 344320963 /nfs/dbraw/zinc/32/09/63/344320963.db2.gz POJDXKQNUUJKSM-BQBZGAKWSA-N 0 0 152.193 1.516 10 30 ADEERN O=C(C1=CCCO1)[C@@H]1CCCS1 168106045 344320973 /nfs/dbraw/zinc/32/09/73/344320973.db2.gz HVTPNRUSWXDDTB-QMMMGPOBSA-N 0 0 184.260 1.755 10 30 ADEERN C[C@H]1COc2ccccc2[C@H]1C=O 168126113 344321106 /nfs/dbraw/zinc/32/11/06/344321106.db2.gz YMTIXWBLRPFSSM-WPRPVWTQSA-N 0 0 176.215 1.998 10 30 ADEERN C[C@H]1COc2ccccc2[C@@]12CO2 168118821 344321137 /nfs/dbraw/zinc/32/11/37/344321137.db2.gz NSSSAVNGLIZTAD-GZMMTYOYSA-N 0 0 176.215 1.941 10 30 ADEERN C[C@@H]1COc2ccccc2[C@]12CO2 168118927 344321165 /nfs/dbraw/zinc/32/11/65/344321165.db2.gz NSSSAVNGLIZTAD-KCJUWKMLSA-N 0 0 176.215 1.941 10 30 ADEERN O=C(C1=CCCO1)C(F)(F)Cl 168111118 344321167 /nfs/dbraw/zinc/32/11/67/344321167.db2.gz ADAXRPRGXBWODL-UHFFFAOYSA-N 0 0 182.553 1.691 10 30 ADEERN C[C@@H]1COc2ccccc2[C@@]12CO2 168118713 344321170 /nfs/dbraw/zinc/32/11/70/344321170.db2.gz NSSSAVNGLIZTAD-LDYMZIIASA-N 0 0 176.215 1.941 10 30 ADEERN O=C(C1=CCCO1)C(F)F 168111009 344321177 /nfs/dbraw/zinc/32/11/77/344321177.db2.gz HLUXTVRTGWOWFU-UHFFFAOYSA-N 0 0 148.108 1.125 10 30 ADEERN Cc1cnccc1C(=O)C1=CCCO1 168109525 344321180 /nfs/dbraw/zinc/32/11/80/344321180.db2.gz LHIOPBZPUZXPSJ-UHFFFAOYSA-N 0 0 189.214 1.877 10 30 ADEERN C[C@@H]1COc2ccccc2[C@H]1C=O 168126009 344321207 /nfs/dbraw/zinc/32/12/07/344321207.db2.gz YMTIXWBLRPFSSM-SCZZXKLOSA-N 0 0 176.215 1.998 10 30 ADEERN C[C@H]1COc2ccccc2[C@@H]1C=O 168125902 344321215 /nfs/dbraw/zinc/32/12/15/344321215.db2.gz YMTIXWBLRPFSSM-WCBMZHEXSA-N 0 0 176.215 1.998 10 30 ADEERN C[C@H]1COc2ccccc2[C@]12CO2 168119025 344321251 /nfs/dbraw/zinc/32/12/51/344321251.db2.gz NSSSAVNGLIZTAD-KWQFWETISA-N 0 0 176.215 1.941 10 30 ADEERN Cc1nccc(C(=O)C2=CCCO2)n1 168108882 344321275 /nfs/dbraw/zinc/32/12/75/344321275.db2.gz XNHFJINPHUZOPV-UHFFFAOYSA-N 0 0 190.202 1.272 10 30 ADEERN C[C@@H]1COc2ccccc2[C@@H]1C=O 168125799 344321340 /nfs/dbraw/zinc/32/13/40/344321340.db2.gz YMTIXWBLRPFSSM-PSASIEDQSA-N 0 0 176.215 1.998 10 30 ADEERN C=CCC(=O)C1=CCCO1 168113452 344321341 /nfs/dbraw/zinc/32/13/41/344321341.db2.gz ZKMNQEDDZFGQTO-UHFFFAOYSA-N 0 0 138.166 1.436 10 30 ADEERN C=C(Cl)CNc1nc(N)ns1 168145814 344321661 /nfs/dbraw/zinc/32/16/61/344321661.db2.gz ZLULNRLHZDKNJT-UHFFFAOYSA-N 0 0 190.659 1.285 10 30 ADEERN C=C(Cl)CNc1cnc(N)cn1 168147148 344321704 /nfs/dbraw/zinc/32/17/04/344321704.db2.gz CGKMZBHSNSJAQU-UHFFFAOYSA-N 0 0 184.630 1.223 10 30 ADEERN C=C(Cl)CN1CCCNC1=O 168147490 344321789 /nfs/dbraw/zinc/32/17/89/344321789.db2.gz RSZOMHYBRLRERV-UHFFFAOYSA-N 0 0 174.631 1.154 10 30 ADEERN Cc1cc2c(c(C#N)c1N)OCO2 168152343 344321970 /nfs/dbraw/zinc/32/19/70/344321970.db2.gz MLXUEPZCERDMSO-UHFFFAOYSA-N 0 0 176.175 1.178 10 30 ADEERN C=C(Cl)CNc1ccc(N)cn1 168168035 344322493 /nfs/dbraw/zinc/32/24/93/344322493.db2.gz PKQZEDCQVRTZJQ-UHFFFAOYSA-N 0 0 183.642 1.828 10 30 ADEERN C=C(Cl)CNc1ncc(N)cn1 168166765 344322519 /nfs/dbraw/zinc/32/25/19/344322519.db2.gz SDFGSLZGVPIYKA-UHFFFAOYSA-N 0 0 184.630 1.223 10 30 ADEERN C=C(Cl)CNc1ccc(N)nc1 168168271 344322825 /nfs/dbraw/zinc/32/28/25/344322825.db2.gz NQKJIJBVWQUSOD-UHFFFAOYSA-N 0 0 183.642 1.828 10 30 ADEERN C=C(Cl)CNc1ncncc1N 168176021 344323011 /nfs/dbraw/zinc/32/30/11/344323011.db2.gz CZZRDALKGPXQRY-UHFFFAOYSA-N 0 0 184.630 1.223 10 30 ADEERN C=C[C@@](C)(O)c1ccc(O)cc1 168178322 344323482 /nfs/dbraw/zinc/32/34/82/344323482.db2.gz PIMIIECDAUHJDD-SNVBAGLBSA-N 0 0 164.204 1.786 10 30 ADEERN C=C[C@](C)(O)c1ccc(O)cc1 168178433 344323502 /nfs/dbraw/zinc/32/35/02/344323502.db2.gz PIMIIECDAUHJDD-JTQLQIEISA-N 0 0 164.204 1.786 10 30 ADEERN C=C(Cl)CNc1cccnc1N 168180698 344323650 /nfs/dbraw/zinc/32/36/50/344323650.db2.gz TWJURRISKSLJPI-UHFFFAOYSA-N 0 0 183.642 1.828 10 30 ADEERN C#CCC(=O)c1ccc(N)c(C)c1 168190399 344323992 /nfs/dbraw/zinc/32/39/92/344323992.db2.gz SISUGQMZYHGBBF-UHFFFAOYSA-N 0 0 173.215 1.783 10 30 ADEERN C#C[C@H](NN)c1cc(F)cc(F)c1 168197065 344324005 /nfs/dbraw/zinc/32/40/05/344324005.db2.gz YYGDXZXAINUEMO-VIFPVBQESA-N 0 0 182.173 1.102 10 30 ADEERN C=CC(=O)c1ccc(N)c(C)c1 168192152 344324077 /nfs/dbraw/zinc/32/40/77/344324077.db2.gz IBECHSVLSZLYDT-UHFFFAOYSA-N 0 0 161.204 1.946 10 30 ADEERN C#C[C@@H](NN)c1cc(F)cc(F)c1 168197173 344324175 /nfs/dbraw/zinc/32/41/75/344324175.db2.gz YYGDXZXAINUEMO-SECBINFHSA-N 0 0 182.173 1.102 10 30 ADEERN CN(C#N)Cc1cccc(C#N)c1 168199826 344324374 /nfs/dbraw/zinc/32/43/74/344324374.db2.gz CMBFZHWQNMSNQV-UHFFFAOYSA-N 0 0 171.203 1.471 10 30 ADEERN CN(C#N)c1cccc(C#N)c1 168200019 344324490 /nfs/dbraw/zinc/32/44/90/344324490.db2.gz FRCLAHJMNBNPLZ-UHFFFAOYSA-N 0 0 157.176 1.476 10 30 ADEERN O=C[C@H](O)c1cccc2[nH]ccc12 168214691 344324819 /nfs/dbraw/zinc/32/48/19/344324819.db2.gz JYNDEJXNWKNQDX-JTQLQIEISA-N 0 0 175.187 1.400 10 30 ADEERN O=C[C@@H](O)c1cccc2[nH]ccc12 168214597 344324849 /nfs/dbraw/zinc/32/48/49/344324849.db2.gz JYNDEJXNWKNQDX-SNVBAGLBSA-N 0 0 175.187 1.400 10 30 ADEERN C#CCOCC1CCCC1 168225528 344325288 /nfs/dbraw/zinc/32/52/88/344325288.db2.gz MTDHJTOXQXFSPG-UHFFFAOYSA-N 0 0 138.210 1.826 10 30 ADEERN CN(C#N)c1ccccc1C#N 168222819 344325452 /nfs/dbraw/zinc/32/54/52/344325452.db2.gz ILBQVABQLWPOQA-UHFFFAOYSA-N 0 0 157.176 1.476 10 30 ADEERN C[C@](O)(C=O)c1cccc2[nH]ccc12 168215214 344325545 /nfs/dbraw/zinc/32/55/45/344325545.db2.gz DIKZKUIHVKXDOM-NSHDSACASA-N 0 0 189.214 1.574 10 30 ADEERN C[C@@](O)(C=O)c1cccc2[nH]ccc12 168215114 344325550 /nfs/dbraw/zinc/32/55/50/344325550.db2.gz DIKZKUIHVKXDOM-LLVKDONJSA-N 0 0 189.214 1.574 10 30 ADEERN C#C[C@@H](Cc1ccccc1C)NN 168234781 344325799 /nfs/dbraw/zinc/32/57/99/344325799.db2.gz NYMQLTUPZHKWRZ-NSHDSACASA-N 0 0 174.247 1.003 10 30 ADEERN C#C[C@H](Cc1ccccc1C)NN 168234679 344325821 /nfs/dbraw/zinc/32/58/21/344325821.db2.gz NYMQLTUPZHKWRZ-LLVKDONJSA-N 0 0 174.247 1.003 10 30 ADEERN C=CCN(C#N)C(C)(C)C 168228102 344325950 /nfs/dbraw/zinc/32/59/50/344325950.db2.gz VDXXGQZWASDAEP-UHFFFAOYSA-N 0 0 138.214 1.754 10 30 ADEERN CCc1cccc(C#CCO)c1 168244364 344326628 /nfs/dbraw/zinc/32/66/28/344326628.db2.gz PXLALQNTDAVRHE-UHFFFAOYSA-N 0 0 160.216 1.593 10 30 ADEERN CCc1cccc(C#CC[NH3+])c1 168244992 344326694 /nfs/dbraw/zinc/32/66/94/344326694.db2.gz HLHQGSWHZDIIBE-UHFFFAOYSA-N 0 0 159.232 1.559 10 30 ADEERN N#Cc1ccc(NC2COC2)c(F)c1 168267275 344326815 /nfs/dbraw/zinc/32/68/15/344326815.db2.gz CADUBRKUBNPTBL-UHFFFAOYSA-N 0 0 192.193 1.508 10 30 ADEERN C#CCCC(=O)[C@H]1CC[C@@H](C)O1 168277685 344326819 /nfs/dbraw/zinc/32/68/19/344326819.db2.gz NTXLTIODQQCBBK-PSASIEDQSA-N 0 0 166.220 1.536 10 30 ADEERN C#CCCC(=O)[C@@H]1CC[C@H](C)O1 168277971 344326885 /nfs/dbraw/zinc/32/68/85/344326885.db2.gz NTXLTIODQQCBBK-WPRPVWTQSA-N 0 0 166.220 1.536 10 30 ADEERN C#CCCC(=O)[C@@H]1CC[C@@H](C)O1 168277879 344327033 /nfs/dbraw/zinc/32/70/33/344327033.db2.gz NTXLTIODQQCBBK-SCZZXKLOSA-N 0 0 166.220 1.536 10 30 ADEERN C#CCCC(=O)[C@H]1CC[C@H](C)O1 168277777 344327198 /nfs/dbraw/zinc/32/71/98/344327198.db2.gz NTXLTIODQQCBBK-WCBMZHEXSA-N 0 0 166.220 1.536 10 30 ADEERN C=C(Br)CNCC#N 168267240 344327201 /nfs/dbraw/zinc/32/72/01/344327201.db2.gz KRIQLDWUAMBSDW-UHFFFAOYSA-N 0 0 175.029 1.008 10 30 ADEERN C#C[C@@H](Cc1cccc(C)c1)NN 168298058 344327268 /nfs/dbraw/zinc/32/72/68/344327268.db2.gz CUDJABLIOJDHHS-NSHDSACASA-N 0 0 174.247 1.003 10 30 ADEERN COc1cc(O)c(C#N)cc1OC 168287048 344327295 /nfs/dbraw/zinc/32/72/95/344327295.db2.gz YAZSRHINKUPCJO-UHFFFAOYSA-N 0 0 179.175 1.281 10 30 ADEERN C=CC(=O)Nc1ccc(C#N)cc1F 168294516 344327310 /nfs/dbraw/zinc/32/73/10/344327310.db2.gz XWUUUBIAYZILFX-UHFFFAOYSA-N 0 0 190.177 1.822 10 30 ADEERN C=C(Br)CN[C@H](C)C#N 168291286 344327377 /nfs/dbraw/zinc/32/73/77/344327377.db2.gz WKQIARUTLNNHFU-ZCFIWIBFSA-N 0 0 189.056 1.397 10 30 ADEERN C#C[C@H](Cc1cccc(C)c1)NN 168297988 344327459 /nfs/dbraw/zinc/32/74/59/344327459.db2.gz CUDJABLIOJDHHS-LLVKDONJSA-N 0 0 174.247 1.003 10 30 ADEERN COc1cccc(NC[C@@]2(C)CO2)c1 168289183 344327523 /nfs/dbraw/zinc/32/75/23/344327523.db2.gz JKFUEKRIPGEQIO-NSHDSACASA-N 0 0 193.246 1.896 10 30 ADEERN N#Cc1ccc(NC(N)=S)c(F)c1 168302756 344327538 /nfs/dbraw/zinc/32/75/38/344327538.db2.gz KWDLXPTVOGYFJJ-UHFFFAOYSA-N 0 0 195.222 1.353 10 30 ADEERN C=C(Br)CN[C@@H](C)C#N 168291174 344327573 /nfs/dbraw/zinc/32/75/73/344327573.db2.gz WKQIARUTLNNHFU-LURJTMIESA-N 0 0 189.056 1.397 10 30 ADEERN COc1cccc(NC[C@]2(C)CO2)c1 168289281 344327641 /nfs/dbraw/zinc/32/76/41/344327641.db2.gz JKFUEKRIPGEQIO-LLVKDONJSA-N 0 0 193.246 1.896 10 30 ADEERN Nc1cccc(C(=O)C2=CCCO2)c1 168312908 344327809 /nfs/dbraw/zinc/32/78/09/344327809.db2.gz DSYRSFPUUANBOB-UHFFFAOYSA-N 0 0 189.214 1.756 10 30 ADEERN N#CCNc1ccc(C#N)cc1F 168310807 344327991 /nfs/dbraw/zinc/32/79/91/344327991.db2.gz CYNGWMCVYIIANW-UHFFFAOYSA-N 0 0 175.166 1.633 10 30 ADEERN CC#CC[C@@H](NN)c1ncccc1C 168321701 344328392 /nfs/dbraw/zinc/32/83/92/344328392.db2.gz AIMBTGCRNZONNU-SNVBAGLBSA-N 0 0 189.262 1.308 10 30 ADEERN CC#CC[C@H](NN)c1ncccc1C 168321602 344328688 /nfs/dbraw/zinc/32/86/88/344328688.db2.gz AIMBTGCRNZONNU-JTQLQIEISA-N 0 0 189.262 1.308 10 30 ADEERN Cc1ncsc1C(=O)C1=CCCO1 168356582 344328905 /nfs/dbraw/zinc/32/89/05/344328905.db2.gz VRHRKJZZKOHHNZ-UHFFFAOYSA-N 0 0 195.243 1.938 10 30 ADEERN O=C(C1=CCCO1)[C@H]1CCCCO1 168357262 344328999 /nfs/dbraw/zinc/32/89/99/344328999.db2.gz WNEPYIBQDQHOTD-MRVPVSSYSA-N 0 0 182.219 1.429 10 30 ADEERN O=C(C1=CCCO1)[C@@H]1CCCCO1 168357158 344329064 /nfs/dbraw/zinc/32/90/64/344329064.db2.gz WNEPYIBQDQHOTD-QMMMGPOBSA-N 0 0 182.219 1.429 10 30 ADEERN C[C@H]1OCC[C@H]1C(=O)C1=CCCO1 168358028 344329085 /nfs/dbraw/zinc/32/90/85/344329085.db2.gz RFFVEUVFORYENK-HTQZYQBOSA-N 0 0 182.219 1.285 10 30 ADEERN C[C@@H]1OCC[C@H]1C(=O)C1=CCCO1 168358132 344329095 /nfs/dbraw/zinc/32/90/95/344329095.db2.gz RFFVEUVFORYENK-JGVFFNPUSA-N 0 0 182.219 1.285 10 30 ADEERN O=C(C1=CCCO1)c1csnn1 168378073 344329240 /nfs/dbraw/zinc/32/92/40/344329240.db2.gz YEXFVZHNNUKONJ-UHFFFAOYSA-N 0 0 182.204 1.025 10 30 ADEERN C[C@@H]1C[C@@H](C(=O)C2=CCCO2)CO1 168359111 344329244 /nfs/dbraw/zinc/32/92/44/344329244.db2.gz ZMUKCBQQCHJPJQ-HTQZYQBOSA-N 0 0 182.219 1.285 10 30 ADEERN C[C@H]1C[C@H](C(=O)C2=CCCO2)CO1 168359017 344329250 /nfs/dbraw/zinc/32/92/50/344329250.db2.gz ZMUKCBQQCHJPJQ-YUMQZZPRSA-N 0 0 182.219 1.285 10 30 ADEERN Cc1nc(C(=O)C2=CCCO2)cs1 168370799 344329280 /nfs/dbraw/zinc/32/92/80/344329280.db2.gz XSDUSHGOKJWTPW-UHFFFAOYSA-N 0 0 195.243 1.938 10 30 ADEERN C[C@@H]1CCO[C@H]1C(=O)C1=CCCO1 168372563 344329294 /nfs/dbraw/zinc/32/92/94/344329294.db2.gz PADPJDBVJJOHNX-GMSGAONNSA-N 0 0 182.219 1.285 10 30 ADEERN C[C@H]1OCC[C@@H]1C(=O)C1=CCCO1 168358241 344329298 /nfs/dbraw/zinc/32/92/98/344329298.db2.gz RFFVEUVFORYENK-SFYZADRCSA-N 0 0 182.219 1.285 10 30 ADEERN O=C(C1=CCCO1)[C@H]1CCSC1 168370686 344329318 /nfs/dbraw/zinc/32/93/18/344329318.db2.gz PYRGWDWHDMAWDJ-ZETCQYMHSA-N 0 0 184.260 1.613 10 30 ADEERN C[C@@H]1C[C@H](C(=O)C2=CCCO2)CO1 168358910 344329324 /nfs/dbraw/zinc/32/93/24/344329324.db2.gz ZMUKCBQQCHJPJQ-SFYZADRCSA-N 0 0 182.219 1.285 10 30 ADEERN C[C@H]1CCO[C@@H]1C(=O)C1=CCCO1 168372471 344329331 /nfs/dbraw/zinc/32/93/31/344329331.db2.gz PADPJDBVJJOHNX-XVKPBYJWSA-N 0 0 182.219 1.285 10 30 ADEERN C[C@H]1CCO[C@H]1C(=O)C1=CCCO1 168372617 344329403 /nfs/dbraw/zinc/32/94/03/344329403.db2.gz PADPJDBVJJOHNX-OIBJUYFYSA-N 0 0 182.219 1.285 10 30 ADEERN Cc1nnsc1C(=O)C1=CCCO1 168377605 344329420 /nfs/dbraw/zinc/32/94/20/344329420.db2.gz MDGNMTMBJSKRIA-UHFFFAOYSA-N 0 0 196.231 1.333 10 30 ADEERN O=C(C1=CCCO1)c1cnns1 168377847 344329422 /nfs/dbraw/zinc/32/94/22/344329422.db2.gz UZRLMRHEOSKODC-UHFFFAOYSA-N 0 0 182.204 1.025 10 30 ADEERN C#C[C@@H](Cc1ccccc1Cl)NN 168361851 344329446 /nfs/dbraw/zinc/32/94/46/344329446.db2.gz TVOQBSUCSOBFFH-VIFPVBQESA-N 0 0 194.665 1.348 10 30 ADEERN C[C@@H]1CC[C@@H](C(=O)C2=CCCO2)O1 168372935 344329448 /nfs/dbraw/zinc/32/94/48/344329448.db2.gz MSTDTXUWDKKOKX-APPZFPTMSA-N 0 0 182.219 1.427 10 30 ADEERN O=C(C1=CCCO1)[C@@H]1CCSC1 168370586 344329455 /nfs/dbraw/zinc/32/94/55/344329455.db2.gz PYRGWDWHDMAWDJ-SSDOTTSWSA-N 0 0 184.260 1.613 10 30 ADEERN C[C@H]1CC[C@@H](C(=O)C2=CCCO2)O1 168373028 344329457 /nfs/dbraw/zinc/32/94/57/344329457.db2.gz MSTDTXUWDKKOKX-CBAPKCEASA-N 0 0 182.219 1.427 10 30 ADEERN C[C@H]1CC[C@H](C(=O)C2=CCCO2)O1 168372837 344329463 /nfs/dbraw/zinc/32/94/63/344329463.db2.gz MSTDTXUWDKKOKX-IONNQARKSA-N 0 0 182.219 1.427 10 30 ADEERN C[C@@H]1CCO[C@@H]1C(=O)C1=CCCO1 168372397 344329464 /nfs/dbraw/zinc/32/94/64/344329464.db2.gz PADPJDBVJJOHNX-XCBNKYQSSA-N 0 0 182.219 1.285 10 30 ADEERN C[C@@H]1CC[C@H](C(=O)C2=CCCO2)O1 168372728 344329486 /nfs/dbraw/zinc/32/94/86/344329486.db2.gz MSTDTXUWDKKOKX-VXNVDRBHSA-N 0 0 182.219 1.427 10 30 ADEERN Cc1c(C#N)cccc1CC#N 168371085 344329496 /nfs/dbraw/zinc/32/94/96/344329496.db2.gz KAMBQUWSHFLWJP-UHFFFAOYSA-N 0 0 156.188 1.933 10 30 ADEERN C#C[C@H](Cc1ccccc1Cl)NN 168361945 344329502 /nfs/dbraw/zinc/32/95/02/344329502.db2.gz TVOQBSUCSOBFFH-SECBINFHSA-N 0 0 194.665 1.348 10 30 ADEERN N#Cc1ccc(NC=O)c(F)c1 168371213 344329505 /nfs/dbraw/zinc/32/95/05/344329505.db2.gz YKZMEMKAQMFJEA-UHFFFAOYSA-N 0 0 164.139 1.266 10 30 ADEERN C[C@@H]1OCC[C@@H]1C(=O)C1=CCCO1 168358341 344329513 /nfs/dbraw/zinc/32/95/13/344329513.db2.gz RFFVEUVFORYENK-YUMQZZPRSA-N 0 0 182.219 1.285 10 30 ADEERN COC(=O)c1cc(CC#N)ccc1F 168369117 344329519 /nfs/dbraw/zinc/32/95/19/344329519.db2.gz MDKOMIRNYDDOBD-UHFFFAOYSA-N 0 0 193.177 1.678 10 30 ADEERN C[C@H]1C[C@@H](C(=O)C2=CCCO2)CO1 168359199 344329522 /nfs/dbraw/zinc/32/95/22/344329522.db2.gz ZMUKCBQQCHJPJQ-JGVFFNPUSA-N 0 0 182.219 1.285 10 30 ADEERN N#CCN1CCc2cccc(N)c21 168380311 344329816 /nfs/dbraw/zinc/32/98/16/344329816.db2.gz NEYHNVWFMRCIMC-UHFFFAOYSA-N 0 0 173.219 1.155 10 30 ADEERN COC(=O)c1cc(N)cc(C)c1C#N 168394645 344329914 /nfs/dbraw/zinc/32/99/14/344329914.db2.gz RUVXGPXCQSOYGV-UHFFFAOYSA-N 0 0 190.202 1.236 10 30 ADEERN C#CCN1CCc2cccc(N)c21 168391420 344329966 /nfs/dbraw/zinc/32/99/66/344329966.db2.gz PKNFNSCWQKLHBV-UHFFFAOYSA-N 0 0 172.231 1.265 10 30 ADEERN CCNc1ccc(/C(N)=N\O)cc1 168414542 344330195 /nfs/dbraw/zinc/33/01/95/344330195.db2.gz DGCOHUJENXSEPX-UHFFFAOYSA-N 0 0 179.223 1.213 10 30 ADEERN C#C[C@@](C)(O)c1ccc(O)cc1 168461222 344331273 /nfs/dbraw/zinc/33/12/73/344331273.db2.gz JULGORZJFWTPSC-SNVBAGLBSA-N 0 0 162.188 1.233 10 30 ADEERN CC1(C)CCC(C=O)=C1O 168462436 344331345 /nfs/dbraw/zinc/33/13/45/344331345.db2.gz RSFZMRYHSNLEHN-AATRIKPKSA-N 0 0 140.182 1.817 10 30 ADEERN N#Cc1c(F)ccc(CC=O)c1F 168469941 344331467 /nfs/dbraw/zinc/33/14/67/344331467.db2.gz UZOWSDCUIJJAIF-UHFFFAOYSA-N 0 0 181.141 1.578 10 30 ADEERN C=CCCNc1ncnc(Cl)c1N 168454553 344331481 /nfs/dbraw/zinc/33/14/81/344331481.db2.gz VSEWIWCJYHRKJE-UHFFFAOYSA-N 0 0 198.657 1.700 10 30 ADEERN CCC(CC)C[C@H](O)C=O 168501334 344331803 /nfs/dbraw/zinc/33/18/03/344331803.db2.gz XPOFVTNEVVPUTI-QMMMGPOBSA-N 0 0 144.214 1.373 10 30 ADEERN COC(=O)C#C[C@H]1CC1(C)C 168476335 344331877 /nfs/dbraw/zinc/33/18/77/344331877.db2.gz ZDUAJKZRCBMMPQ-ZETCQYMHSA-N 0 0 152.193 1.209 10 30 ADEERN O=CCc1ccc2c(c1F)COC2=O 168504807 344331937 /nfs/dbraw/zinc/33/19/37/344331937.db2.gz BQQBSBLAFZGZRF-UHFFFAOYSA-N 0 0 194.161 1.238 10 30 ADEERN COC(=O)C#C[C@@H]1CC1(C)C 168476233 344332017 /nfs/dbraw/zinc/33/20/17/344332017.db2.gz ZDUAJKZRCBMMPQ-SSDOTTSWSA-N 0 0 152.193 1.209 10 30 ADEERN Cc1cccnc1CC=O 168543050 344332290 /nfs/dbraw/zinc/33/22/90/344332290.db2.gz MGXCLILSGKZEBY-UHFFFAOYSA-N 0 0 135.166 1.131 10 30 ADEERN COc1c([O-])c(F)cc(C#N)c1F 168537360 344332365 /nfs/dbraw/zinc/33/23/65/344332365.db2.gz CIQMFMHGJRRAJZ-UHFFFAOYSA-N 0 0 185.129 1.551 10 30 ADEERN C#C[C@H](NN)C1CCC(C)CC1 168517671 344332372 /nfs/dbraw/zinc/33/23/72/344332372.db2.gz SGZXQYVEZHKJMA-RTBKNWGFSA-N 0 0 166.268 1.278 10 30 ADEERN C#CC[C@H](NN)C1CCC(C)CC1 168523315 344332391 /nfs/dbraw/zinc/33/23/91/344332391.db2.gz VNPAFGNJQJYACA-ILDUYXDCSA-N 0 0 180.295 1.668 10 30 ADEERN C[C@H]1c2ccccc2NC(=O)[C@H]1C#N 168535009 344332400 /nfs/dbraw/zinc/33/24/00/344332400.db2.gz ZXSOJGVMHAFSIG-CBAPKCEASA-N 0 0 186.214 1.882 10 30 ADEERN C#C[C@@H](NN)C1CCC(C)CC1 168517573 344332461 /nfs/dbraw/zinc/33/24/61/344332461.db2.gz SGZXQYVEZHKJMA-UDNWOFFPSA-N 0 0 166.268 1.278 10 30 ADEERN C[C@@H]1c2ccccc2NC(=O)[C@H]1C#N 168534919 344332464 /nfs/dbraw/zinc/33/24/64/344332464.db2.gz ZXSOJGVMHAFSIG-APPZFPTMSA-N 0 0 186.214 1.882 10 30 ADEERN C#CC[C@@H](NN)C1CCC(C)CC1 168523224 344332470 /nfs/dbraw/zinc/33/24/70/344332470.db2.gz VNPAFGNJQJYACA-VQXHTEKXSA-N 0 0 180.295 1.668 10 30 ADEERN C[C@@H]1c2ccccc2NC(=O)[C@@H]1C#N 168534733 344332488 /nfs/dbraw/zinc/33/24/88/344332488.db2.gz ZXSOJGVMHAFSIG-VXNVDRBHSA-N 0 0 186.214 1.882 10 30 ADEERN C[C@H]1c2ccccc2NC(=O)[C@@H]1C#N 168534833 344332593 /nfs/dbraw/zinc/33/25/93/344332593.db2.gz ZXSOJGVMHAFSIG-IONNQARKSA-N 0 0 186.214 1.882 10 30 ADEERN CNc1nc(C#N)ccc1C 168586710 344332963 /nfs/dbraw/zinc/33/29/63/344332963.db2.gz JAWJUGFJFANAKA-UHFFFAOYSA-N 0 0 147.181 1.303 10 30 ADEERN C#C[C@H](NN)c1ccccc1Cl 168562560 344333041 /nfs/dbraw/zinc/33/30/41/344333041.db2.gz QUKZPKPWRNQWOU-VIFPVBQESA-N 0 0 180.638 1.478 10 30 ADEERN C#C[C@@H](NN)c1ccccc1Cl 168562651 344333071 /nfs/dbraw/zinc/33/30/71/344333071.db2.gz QUKZPKPWRNQWOU-SECBINFHSA-N 0 0 180.638 1.478 10 30 ADEERN C#C[C@@H](Cc1ccc(C)cc1)NN 168590690 344333083 /nfs/dbraw/zinc/33/30/83/344333083.db2.gz VZPNIEAOLJYTNL-NSHDSACASA-N 0 0 174.247 1.003 10 30 ADEERN C#C[C@H](Cc1ccc(C)cc1)NN 168590597 344333119 /nfs/dbraw/zinc/33/31/19/344333119.db2.gz VZPNIEAOLJYTNL-LLVKDONJSA-N 0 0 174.247 1.003 10 30 ADEERN C#C[C@H](NN)c1cc(F)ccc1C 168610385 344333344 /nfs/dbraw/zinc/33/33/44/344333344.db2.gz APQZKLUEMAKCIF-JTQLQIEISA-N 0 0 178.210 1.272 10 30 ADEERN C#C[C@@H](NN)c1cc(F)ccc1C 168610294 344333661 /nfs/dbraw/zinc/33/36/61/344333661.db2.gz APQZKLUEMAKCIF-SNVBAGLBSA-N 0 0 178.210 1.272 10 30 ADEERN C#CC[C@@H](NC)C(F)(F)F 168668153 344334416 /nfs/dbraw/zinc/33/44/16/344334416.db2.gz KSTFNOVXBUPPDE-RXMQYKEDSA-N 0 0 151.131 1.160 10 30 ADEERN C#CC[C@H](NC)C(F)(F)F 168668054 344334460 /nfs/dbraw/zinc/33/44/60/344334460.db2.gz KSTFNOVXBUPPDE-YFKPBYRVSA-N 0 0 151.131 1.160 10 30 ADEERN C=C(C)CC(=O)C(C)(C)[NH3+] 168678620 344334929 /nfs/dbraw/zinc/33/49/29/344334929.db2.gz WQHVPAJFWUUKDP-UHFFFAOYSA-N 0 0 141.214 1.259 10 30 ADEERN Cc1cc(C(=O)CC#N)ccn1 168702339 344334979 /nfs/dbraw/zinc/33/49/79/344334979.db2.gz BAXMHLSKXUESPY-UHFFFAOYSA-N 0 0 160.176 1.486 10 30 ADEERN CCCOc1nccc(C#N)n1 168684717 344334985 /nfs/dbraw/zinc/33/49/85/344334985.db2.gz MKQBTEFEOQDVMO-UHFFFAOYSA-N 0 0 163.180 1.137 10 30 ADEERN C#CC(=O)c1ccc(OC)c(F)c1 168738635 344335605 /nfs/dbraw/zinc/33/56/05/344335605.db2.gz SXCMDOVKRUOWOA-UHFFFAOYSA-N 0 0 178.162 1.650 10 30 ADEERN C#CC(=O)c1ccc(Br)o1 168740768 344335904 /nfs/dbraw/zinc/33/59/04/344335904.db2.gz XTYBBZSNQFOSDS-UHFFFAOYSA-N 0 0 199.003 1.858 10 30 ADEERN C#CC(=O)c1c(F)cc(F)cc1F 168742124 344335909 /nfs/dbraw/zinc/33/59/09/344335909.db2.gz YWYSACPYWBPKAB-UHFFFAOYSA-N 0 0 184.116 1.920 10 30 ADEERN C#CC(=O)c1cc(OC)cc(OC)c1 168747757 344335968 /nfs/dbraw/zinc/33/59/68/344335968.db2.gz RRCPDMPGXMFPJI-UHFFFAOYSA-N 0 0 190.198 1.520 10 30 ADEERN C#CC(=O)[C@H]1C[C@H]1c1ccccc1 168740058 344335952 /nfs/dbraw/zinc/33/59/52/344335952.db2.gz MCORWNNURIWHPP-QWRGUYRKSA-N 0 0 170.211 1.992 10 30 ADEERN C#CC(=O)c1ccc2c(c1)COC2 168740156 344336013 /nfs/dbraw/zinc/33/60/13/344336013.db2.gz JVEXBLYABKQLPN-UHFFFAOYSA-N 0 0 172.183 1.533 10 30 ADEERN C#CC(=O)CC[C@H]1CCCO1 168754851 344336018 /nfs/dbraw/zinc/33/60/18/344336018.db2.gz LRJAAQUAMOOZOW-SECBINFHSA-N 0 0 152.193 1.148 10 30 ADEERN C#CC(=O)c1ccc2c(c1)CCC2 168744138 344336051 /nfs/dbraw/zinc/33/60/51/344336051.db2.gz LVBDFRXOQGMQEN-UHFFFAOYSA-N 0 0 170.211 1.991 10 30 ADEERN C#CC(=O)[C@@H]1C[C@H]1c1ccccc1 168739956 344336086 /nfs/dbraw/zinc/33/60/86/344336086.db2.gz MCORWNNURIWHPP-WDEREUQCSA-N 0 0 170.211 1.992 10 30 ADEERN C#CC(=O)[C@@H]1C[C@@H]1c1ccccc1 168739768 344336103 /nfs/dbraw/zinc/33/61/03/344336103.db2.gz MCORWNNURIWHPP-GHMZBOCLSA-N 0 0 170.211 1.992 10 30 ADEERN C#CC(=O)c1ccc(F)c(F)c1F 168749662 344336116 /nfs/dbraw/zinc/33/61/16/344336116.db2.gz WQBFMTNDWKNITK-UHFFFAOYSA-N 0 0 184.116 1.920 10 30 ADEERN C#CC(=O)c1coc(C)c1 168746067 344336149 /nfs/dbraw/zinc/33/61/49/344336149.db2.gz UUJZQTSGGLJTFQ-UHFFFAOYSA-N 0 0 134.134 1.404 10 30 ADEERN C#CC(=O)c1ccc(OCC)cc1 168740866 344336157 /nfs/dbraw/zinc/33/61/57/344336157.db2.gz LRUDBDHXAMEQHH-UHFFFAOYSA-N 0 0 174.199 1.901 10 30 ADEERN C#CC(=O)c1ccc(CC)o1 168739154 344336161 /nfs/dbraw/zinc/33/61/61/344336161.db2.gz LSVKACWZBBGHCP-UHFFFAOYSA-N 0 0 148.161 1.658 10 30 ADEERN C#CC(=O)c1cccc(F)c1F 168743301 344336236 /nfs/dbraw/zinc/33/62/36/344336236.db2.gz JQDDFJMPKWIAAU-UHFFFAOYSA-N 0 0 166.126 1.781 10 30 ADEERN C#CC(=O)C1C(C)(C)C1(C)C 168740353 344336239 /nfs/dbraw/zinc/33/62/39/344336239.db2.gz XILKOBVYVCZNFC-UHFFFAOYSA-N 0 0 150.221 1.871 10 30 ADEERN C#CC(=O)CC[C@@H]1CCCO1 168754764 344336259 /nfs/dbraw/zinc/33/62/59/344336259.db2.gz LRJAAQUAMOOZOW-VIFPVBQESA-N 0 0 152.193 1.148 10 30 ADEERN C#CC(=O)Cc1c(F)cccc1F 168750084 344336268 /nfs/dbraw/zinc/33/62/68/344336268.db2.gz ULGMTTQCTGHHAM-UHFFFAOYSA-N 0 0 180.153 1.710 10 30 ADEERN C#CC(=O)c1sccc1OC 168740249 344336284 /nfs/dbraw/zinc/33/62/84/344336284.db2.gz DGSIDJSYNYBGOT-UHFFFAOYSA-N 0 0 166.201 1.573 10 30 ADEERN C#CC(=O)C[C@@H](C)CC 168750512 344336292 /nfs/dbraw/zinc/33/62/92/344336292.db2.gz UVVWPEZPTVGAEL-ZETCQYMHSA-N 0 0 124.183 1.625 10 30 ADEERN C#CC(=O)C[C@H](C)CC 168750416 344336318 /nfs/dbraw/zinc/33/63/18/344336318.db2.gz UVVWPEZPTVGAEL-SSDOTTSWSA-N 0 0 124.183 1.625 10 30 ADEERN C#CC(=O)[C@H]1C[C@@H]1c1ccccc1 168739867 344336331 /nfs/dbraw/zinc/33/63/31/344336331.db2.gz MCORWNNURIWHPP-MNOVXSKESA-N 0 0 170.211 1.992 10 30 ADEERN C#CC(=O)[C@@H](C)C1CC1 168755167 344336633 /nfs/dbraw/zinc/33/66/33/344336633.db2.gz YWHQXYQZHUQREU-LURJTMIESA-N 0 0 122.167 1.235 10 30 ADEERN C#CC(=O)c1cc(C)oc1C 168763929 344336418 /nfs/dbraw/zinc/33/64/18/344336418.db2.gz APDMBAFVBDAOOW-UHFFFAOYSA-N 0 0 148.161 1.712 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)c1cnn(C)c1 168756561 344336422 /nfs/dbraw/zinc/33/64/22/344336422.db2.gz WJEIDWHVXICAOT-SECBINFHSA-N 0 0 191.234 1.399 10 30 ADEERN CC[C@@H](C#N)C(=O)c1cnn(C)c1 168755779 344336493 /nfs/dbraw/zinc/33/64/93/344336493.db2.gz RVFYJUHTHPGNBG-ZETCQYMHSA-N 0 0 177.207 1.153 10 30 ADEERN C#CC(=O)c1cc(OC)cs1 168770410 344336509 /nfs/dbraw/zinc/33/65/09/344336509.db2.gz FYSSTDJWBOVPRW-UHFFFAOYSA-N 0 0 166.201 1.573 10 30 ADEERN C#CC(=O)c1cc(C)ccc1F 168763617 344336562 /nfs/dbraw/zinc/33/65/62/344336562.db2.gz PCTMQQKOMWZWAR-UHFFFAOYSA-N 0 0 162.163 1.950 10 30 ADEERN C#CC(=O)c1ccc(C)c(OC)c1 168765265 344336573 /nfs/dbraw/zinc/33/65/73/344336573.db2.gz KRBBYKSVFUENOA-UHFFFAOYSA-N 0 0 174.199 1.820 10 30 ADEERN CC(C)[C@H](C#N)C(=O)c1cnn(C)c1 168756640 344336577 /nfs/dbraw/zinc/33/65/77/344336577.db2.gz WJEIDWHVXICAOT-VIFPVBQESA-N 0 0 191.234 1.399 10 30 ADEERN CC[C@H](C#N)C(=O)c1cnn(C)c1 168755862 344336623 /nfs/dbraw/zinc/33/66/23/344336623.db2.gz RVFYJUHTHPGNBG-SSDOTTSWSA-N 0 0 177.207 1.153 10 30 ADEERN C#CC(=O)c1ccc(C)cc1F 168756551 344336630 /nfs/dbraw/zinc/33/66/30/344336630.db2.gz YHYQIHURYCNYEZ-UHFFFAOYSA-N 0 0 162.163 1.950 10 30 ADEERN C#CC(=O)Cc1ccc(F)c(F)c1 168762383 344336658 /nfs/dbraw/zinc/33/66/58/344336658.db2.gz HKJAZZDMPAMERU-UHFFFAOYSA-N 0 0 180.153 1.710 10 30 ADEERN C#CC(=O)[C@H](C)C1CC1 168755263 344336694 /nfs/dbraw/zinc/33/66/94/344336694.db2.gz YWHQXYQZHUQREU-ZCFIWIBFSA-N 0 0 122.167 1.235 10 30 ADEERN C#CC(=O)c1ccc2c(c1)CCO2 168764238 344336710 /nfs/dbraw/zinc/33/67/10/344336710.db2.gz LUMRRJGHEYCMLS-UHFFFAOYSA-N 0 0 172.183 1.437 10 30 ADEERN C#CC(=O)c1ccc(F)c(OC)c1 168767684 344336741 /nfs/dbraw/zinc/33/67/41/344336741.db2.gz NAXYLVGEKDRINE-UHFFFAOYSA-N 0 0 178.162 1.650 10 30 ADEERN C#CC(=O)C(C)(C)CC 168765380 344336776 /nfs/dbraw/zinc/33/67/76/344336776.db2.gz CVIMHSIJYCAVTK-UHFFFAOYSA-N 0 0 124.183 1.625 10 30 ADEERN C#CC(=O)Cc1cccc(F)c1F 168769775 344336790 /nfs/dbraw/zinc/33/67/90/344336790.db2.gz WJRGIPLUUJPQJO-UHFFFAOYSA-N 0 0 180.153 1.710 10 30 ADEERN C#CC(=O)c1cc(C)ccc1OC 168765885 344336793 /nfs/dbraw/zinc/33/67/93/344336793.db2.gz BPSITGNOLPYBPJ-UHFFFAOYSA-N 0 0 174.199 1.820 10 30 ADEERN N#CCN1CCCNc2ccccc21 168780252 344337036 /nfs/dbraw/zinc/33/70/36/344337036.db2.gz KTUYGFDJEDWWJH-UHFFFAOYSA-N 0 0 187.246 1.832 10 30 ADEERN C#CCN1CCCNc2ccccc21 168777946 344337129 /nfs/dbraw/zinc/33/71/29/344337129.db2.gz SUGPKYWNCBNTRI-UHFFFAOYSA-N 0 0 186.258 1.942 10 30 ADEERN N#C[C@H]1CNCC2(CCCC2)CO1 168772388 344337179 /nfs/dbraw/zinc/33/71/79/344337179.db2.gz LNTULNJNBKGDCY-VIFPVBQESA-N 0 0 180.251 1.059 10 30 ADEERN N#Cc1c[nH]c2nc(N)ccc12 168774511 344337247 /nfs/dbraw/zinc/33/72/47/344337247.db2.gz UDZDEAXOULASQB-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN CC#CC[C@H](NN)c1ccco1 168793245 344337534 /nfs/dbraw/zinc/33/75/34/344337534.db2.gz BTCXNDJQCNHAST-QMMMGPOBSA-N 0 0 164.208 1.197 10 30 ADEERN CON=C1NCc2ccccc2N1 168798021 344337570 /nfs/dbraw/zinc/33/75/70/344337570.db2.gz BXDKDRZXSHXDSL-UHFFFAOYSA-N 0 0 177.207 1.119 10 30 ADEERN CC#CC[C@@H](NN)c1ccco1 168793346 344337624 /nfs/dbraw/zinc/33/76/24/344337624.db2.gz BTCXNDJQCNHAST-MRVPVSSYSA-N 0 0 164.208 1.197 10 30 ADEERN N#CC1(C[C@@H](O)CO)CCCCC1 168819635 344338003 /nfs/dbraw/zinc/33/80/03/344338003.db2.gz QLACUYVAXKWTKV-SECBINFHSA-N 0 0 183.251 1.204 10 30 ADEERN C=C(C)[C@@H](NN)c1ccco1 168825090 344338043 /nfs/dbraw/zinc/33/80/43/344338043.db2.gz BGXFPDUTHWZDJP-MRVPVSSYSA-N 0 0 152.197 1.360 10 30 ADEERN N#CC1(C[C@H](O)CO)CCCCC1 168819543 344338049 /nfs/dbraw/zinc/33/80/49/344338049.db2.gz QLACUYVAXKWTKV-VIFPVBQESA-N 0 0 183.251 1.204 10 30 ADEERN C=CCCNc1nccnc1C#N 168827336 344338120 /nfs/dbraw/zinc/33/81/20/344338120.db2.gz XOZUCRZWBKZISH-UHFFFAOYSA-N 0 0 174.207 1.336 10 30 ADEERN C=C(C)[C@H](NN)c1ccco1 168825013 344338142 /nfs/dbraw/zinc/33/81/42/344338142.db2.gz BGXFPDUTHWZDJP-QMMMGPOBSA-N 0 0 152.197 1.360 10 30 ADEERN C=CCCNc1ccc(C#N)cn1 168827717 344338171 /nfs/dbraw/zinc/33/81/71/344338171.db2.gz XARLAPRWVAYFDG-UHFFFAOYSA-N 0 0 173.219 1.941 10 30 ADEERN C=C(C)CCOCC(C)=O 168859801 344338543 /nfs/dbraw/zinc/33/85/43/344338543.db2.gz BQVRNPBXWLRGRY-UHFFFAOYSA-N 0 0 142.198 1.558 10 30 ADEERN C=CCCNc1ncns1 168862565 344338734 /nfs/dbraw/zinc/33/87/34/344338734.db2.gz YZNRBJNPHARPBZ-UHFFFAOYSA-N 0 0 155.226 1.526 10 30 ADEERN CC#C[C@H](C)CCCO 196340601 344357028 /nfs/dbraw/zinc/35/70/28/344357028.db2.gz KCEMLANGQILBBP-QMMMGPOBSA-N 0 0 126.199 1.418 10 30 ADEERN C=CCCNc1cccnn1 168882161 344339057 /nfs/dbraw/zinc/33/90/57/344339057.db2.gz FVLSOMVFZPYBLY-UHFFFAOYSA-N 0 0 149.197 1.465 10 30 ADEERN C=CCCNc1nc(C)ns1 168869927 344339106 /nfs/dbraw/zinc/33/91/06/344339106.db2.gz AVRSVAUMPOWOTA-UHFFFAOYSA-N 0 0 169.253 1.835 10 30 ADEERN C=CCCNc1nncs1 168874133 344339155 /nfs/dbraw/zinc/33/91/55/344339155.db2.gz IKHNZGFNTFOIOT-UHFFFAOYSA-N 0 0 155.226 1.526 10 30 ADEERN C=CCCNc1ccncn1 168877311 344339200 /nfs/dbraw/zinc/33/92/00/344339200.db2.gz FMLOIAXGAFNCPZ-UHFFFAOYSA-N 0 0 149.197 1.465 10 30 ADEERN C=CCCNC(=O)[C@H]1OCC[C@H]1C 168930721 344339855 /nfs/dbraw/zinc/33/98/55/344339855.db2.gz RPXUZTXFTCQDRW-BDAKNGLRSA-N 0 0 183.251 1.104 10 30 ADEERN C=CCCNC(=O)CSC 168926857 344339859 /nfs/dbraw/zinc/33/98/59/344339859.db2.gz JAOIGSLSQGTGTH-UHFFFAOYSA-N 0 0 159.254 1.042 10 30 ADEERN C=CCCNC(=O)[C@]1(C)CCCO1 168927133 344339878 /nfs/dbraw/zinc/33/98/78/344339878.db2.gz IQQVPRZLFMITLM-JTQLQIEISA-N 0 0 183.251 1.248 10 30 ADEERN C=CCCNC(=O)[C@H](C)C1CC1 168927491 344339900 /nfs/dbraw/zinc/33/99/00/344339900.db2.gz FNSFCVUOACFTMC-MRVPVSSYSA-N 0 0 167.252 1.725 10 30 ADEERN C=CCCNC(=O)[C@@H](C)C1CC1 168927405 344340099 /nfs/dbraw/zinc/34/00/99/344340099.db2.gz FNSFCVUOACFTMC-QMMMGPOBSA-N 0 0 167.252 1.725 10 30 ADEERN C=CCCNC(=O)CCSC 168937068 344340362 /nfs/dbraw/zinc/34/03/62/344340362.db2.gz FQCFYZJVGJFKPS-UHFFFAOYSA-N 0 0 173.281 1.432 10 30 ADEERN C=CCCNC(=O)[C@H]1CC[C@@H](C)O1 168938305 344340393 /nfs/dbraw/zinc/34/03/93/344340393.db2.gz WNQZMQWGQOHREA-RKDXNWHRSA-N 0 0 183.251 1.246 10 30 ADEERN C=CCCNC(=O)C1CCCC1 168935829 344340481 /nfs/dbraw/zinc/34/04/81/344340481.db2.gz GVHPXJXGWDCHFQ-UHFFFAOYSA-N 0 0 167.252 1.869 10 30 ADEERN C=C(C)CCN[C@@H](C(=O)OC)C(C)C 168957461 344340888 /nfs/dbraw/zinc/34/08/88/344340888.db2.gz XGHJVUAIJHHZLK-SNVBAGLBSA-N 0 0 199.294 1.740 10 30 ADEERN C=CC(=O)[C@H]1OCC[C@H]1C 168966899 344340891 /nfs/dbraw/zinc/34/08/91/344340891.db2.gz XUWIJEFDQGBOHB-SVRRBLITSA-N 0 0 140.182 1.167 10 30 ADEERN COCCNc1ccc(C#N)c(F)c1 168983272 344341407 /nfs/dbraw/zinc/34/14/07/344341407.db2.gz ZPAPMNFJEVUWHO-UHFFFAOYSA-N 0 0 194.209 1.756 10 30 ADEERN C=CC(=O)[C@H]1OCC[C@@H]1C 168966983 344341501 /nfs/dbraw/zinc/34/15/01/344341501.db2.gz XUWIJEFDQGBOHB-XPUUQOCRSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@@H]1OCC[C@@H]1C 168967166 344341578 /nfs/dbraw/zinc/34/15/78/344341578.db2.gz XUWIJEFDQGBOHB-POYBYMJQSA-N 0 0 140.182 1.167 10 30 ADEERN C=CC(=O)[C@@H]1OCC[C@H]1C 168967083 344341723 /nfs/dbraw/zinc/34/17/23/344341723.db2.gz XUWIJEFDQGBOHB-HTRCEHHLSA-N 0 0 140.182 1.167 10 30 ADEERN C=C(C)C(=O)[C@H]1CCO[C@H]1C 169186697 344348379 /nfs/dbraw/zinc/34/83/79/344348379.db2.gz WAHIZPPQDVSTKX-YUMQZZPRSA-N 0 0 154.209 1.557 10 30 ADEERN CN(CCO)c1ccc(C#N)c(F)c1 168988779 344342017 /nfs/dbraw/zinc/34/20/17/344342017.db2.gz NKUGHDSWRLYRED-UHFFFAOYSA-N 0 0 194.209 1.126 10 30 ADEERN C=CCCNc1cncc(N)n1 169002425 344342051 /nfs/dbraw/zinc/34/20/51/344342051.db2.gz KYKPWBXKNLKCQU-UHFFFAOYSA-N 0 0 164.212 1.047 10 30 ADEERN C=CCCNc1nc(N)ns1 169001335 344342166 /nfs/dbraw/zinc/34/21/66/344342166.db2.gz UVOQUUPYOUZAKC-UHFFFAOYSA-N 0 0 170.241 1.108 10 30 ADEERN N#Cc1ccc(NCCO)cc1F 168989070 344342198 /nfs/dbraw/zinc/34/21/98/344342198.db2.gz FALQVKSIQBSKCL-UHFFFAOYSA-N 0 0 180.182 1.102 10 30 ADEERN C#CCNc1ccc(C#N)c(F)c1 168986228 344342232 /nfs/dbraw/zinc/34/22/32/344342232.db2.gz MSPOOOICVHIAKV-UHFFFAOYSA-N 0 0 174.178 1.742 10 30 ADEERN C#C[C@@H](NN)c1ccc(F)cc1Cl 169014508 344342351 /nfs/dbraw/zinc/34/23/51/344342351.db2.gz JTUSETUBFLREBQ-SECBINFHSA-N 0 0 198.628 1.617 10 30 ADEERN C=C(C)CCNN(C)C 169015882 344342448 /nfs/dbraw/zinc/34/24/48/344342448.db2.gz GEXLXPZWAZAIPS-UHFFFAOYSA-N 0 0 128.219 1.019 10 30 ADEERN CCc1nn(C)cc1[C@@H]1CO1 169013256 344342507 /nfs/dbraw/zinc/34/25/07/344342507.db2.gz BKTPDIKKBJHKCY-QMMMGPOBSA-N 0 0 152.197 1.054 10 30 ADEERN C=C(C)CCNCC(F)F 169013545 344342632 /nfs/dbraw/zinc/34/26/32/344342632.db2.gz GUUXONLYWPRYFX-UHFFFAOYSA-N 0 0 149.184 1.807 10 30 ADEERN CONCc1ccc(C#N)cc1Cl 169017944 344342661 /nfs/dbraw/zinc/34/26/61/344342661.db2.gz FTPWUEPHEPRWSG-UHFFFAOYSA-N 0 0 196.637 1.863 10 30 ADEERN N#Cc1ccc(CNN)c(Cl)c1 169009224 344342686 /nfs/dbraw/zinc/34/26/86/344342686.db2.gz MIMGIDKVZIBGIB-UHFFFAOYSA-N 0 0 181.626 1.175 10 30 ADEERN CCc1nn(C)cc1[C@H]1CO1 169013338 344342708 /nfs/dbraw/zinc/34/27/08/344342708.db2.gz BKTPDIKKBJHKCY-MRVPVSSYSA-N 0 0 152.197 1.054 10 30 ADEERN C=CC[C@@H](C)Nc1ncc(N)cn1 169044348 344343121 /nfs/dbraw/zinc/34/31/21/344343121.db2.gz VIEQRQLJMZGVCT-SSDOTTSWSA-N 0 0 178.239 1.435 10 30 ADEERN C=CC[C@H](C)Nc1ncc(N)cn1 169044267 344343145 /nfs/dbraw/zinc/34/31/45/344343145.db2.gz VIEQRQLJMZGVCT-ZETCQYMHSA-N 0 0 178.239 1.435 10 30 ADEERN CC#CC[C@H](O)[C@H]1CC[C@H](C)O1 169064803 344343342 /nfs/dbraw/zinc/34/33/42/344343342.db2.gz PPIFRDASVSUGTQ-LPEHRKFASA-N 0 0 168.236 1.328 10 30 ADEERN CC#CC[C@H](O)[C@@H]1CC[C@H](C)O1 169064639 344343497 /nfs/dbraw/zinc/34/34/97/344343497.db2.gz PPIFRDASVSUGTQ-GUBZILKMSA-N 0 0 168.236 1.328 10 30 ADEERN C#CCNC(=O)c1cccc(O)c1C 169070575 344343581 /nfs/dbraw/zinc/34/35/81/344343581.db2.gz DDYGQTCHSCYZGC-UHFFFAOYSA-N 0 0 189.214 1.064 10 30 ADEERN C=CCNC(=O)c1cccc(O)c1C 169070296 344343648 /nfs/dbraw/zinc/34/36/48/344343648.db2.gz UKHHZKMFOZZHNU-UHFFFAOYSA-N 0 0 191.230 1.616 10 30 ADEERN CC#CC[C@@H](O)[C@@H](C)C1CC1 169095192 344345104 /nfs/dbraw/zinc/34/51/04/344345104.db2.gz DWKHMFFRGQGWOX-WCBMZHEXSA-N 0 0 152.237 1.807 10 30 ADEERN CC#CC[C@H](O)[C@@H](C)C1CC1 169095112 344345183 /nfs/dbraw/zinc/34/51/83/344345183.db2.gz DWKHMFFRGQGWOX-WPRPVWTQSA-N 0 0 152.237 1.807 10 30 ADEERN CC#CC[C@H](O)[C@H](C)C1CC1 169095274 344345224 /nfs/dbraw/zinc/34/52/24/344345224.db2.gz DWKHMFFRGQGWOX-SCZZXKLOSA-N 0 0 152.237 1.807 10 30 ADEERN CC#CC[C@@H](O)[C@H](C)C1CC1 169095361 344345304 /nfs/dbraw/zinc/34/53/04/344345304.db2.gz DWKHMFFRGQGWOX-PSASIEDQSA-N 0 0 152.237 1.807 10 30 ADEERN C=C(C)CC(=O)[C@@H]1CO[C@@H](C)C1 169120883 344345664 /nfs/dbraw/zinc/34/56/64/344345664.db2.gz FFOJFMZYUHIXGG-IUCAKERBSA-N 0 0 168.236 1.947 10 30 ADEERN C=C(C)CC(=O)[C@H]1CO[C@H](C)C1 169120961 344345708 /nfs/dbraw/zinc/34/57/08/344345708.db2.gz FFOJFMZYUHIXGG-RKDXNWHRSA-N 0 0 168.236 1.947 10 30 ADEERN C#Cc1ccc(CC(C)=O)cc1 169113467 344345713 /nfs/dbraw/zinc/34/57/13/344345713.db2.gz KGBKDOQBRHPTNA-UHFFFAOYSA-N 0 0 158.200 1.799 10 30 ADEERN C=C(C)CC(=O)[C@@H]1CO[C@H](C)C1 169120805 344345767 /nfs/dbraw/zinc/34/57/67/344345767.db2.gz FFOJFMZYUHIXGG-BDAKNGLRSA-N 0 0 168.236 1.947 10 30 ADEERN C=C(C)CC(=O)[C@H]1CO[C@@H](C)C1 169121025 344345816 /nfs/dbraw/zinc/34/58/16/344345816.db2.gz FFOJFMZYUHIXGG-DTWKUNHWSA-N 0 0 168.236 1.947 10 30 ADEERN C=C(C)CC(=O)[C@@H]1OCC[C@@H]1C 169120615 344345843 /nfs/dbraw/zinc/34/58/43/344345843.db2.gz OHEDTTVABJUCTQ-WCBMZHEXSA-N 0 0 168.236 1.947 10 30 ADEERN C=C(C)CC(=O)[C@H]1OCC[C@H]1C 169120377 344345879 /nfs/dbraw/zinc/34/58/79/344345879.db2.gz OHEDTTVABJUCTQ-SCZZXKLOSA-N 0 0 168.236 1.947 10 30 ADEERN C=C(C)CC(=O)[C@@H]1OCC[C@H]1C 169120539 344345883 /nfs/dbraw/zinc/34/58/83/344345883.db2.gz OHEDTTVABJUCTQ-PSASIEDQSA-N 0 0 168.236 1.947 10 30 ADEERN N#Cc1cnc2cc(F)ccc2c1N 169112818 344345913 /nfs/dbraw/zinc/34/59/13/344345913.db2.gz UBILCEVKEGNISR-UHFFFAOYSA-N 0 0 187.177 1.828 10 30 ADEERN C#C[C@@H](NN)c1ccc(F)cc1F 169134207 344346215 /nfs/dbraw/zinc/34/62/15/344346215.db2.gz JKLCHMTUGMNKLU-SECBINFHSA-N 0 0 182.173 1.102 10 30 ADEERN Cc1ccc(C#N)c(N)c1F 169123756 344346228 /nfs/dbraw/zinc/34/62/28/344346228.db2.gz ZWDINXHXKQSHQY-UHFFFAOYSA-N 0 0 150.156 1.588 10 30 ADEERN C#CC[C@H](NN)c1ccc(F)cc1F 169136052 344346283 /nfs/dbraw/zinc/34/62/83/344346283.db2.gz OGTHGHVYVGCORQ-JTQLQIEISA-N 0 0 196.200 1.493 10 30 ADEERN C#CC[C@@H](NN)c1ccc(F)cc1F 169136136 344346466 /nfs/dbraw/zinc/34/64/66/344346466.db2.gz OGTHGHVYVGCORQ-SNVBAGLBSA-N 0 0 196.200 1.493 10 30 ADEERN C[C@H](C#N)Oc1cccc(C#N)c1N 169125526 344346427 /nfs/dbraw/zinc/34/64/27/344346427.db2.gz ICJRLDLPUSQQCZ-SSDOTTSWSA-N 0 0 187.202 1.431 10 30 ADEERN C[C@@H](C#N)Oc1cccc(C#N)c1N 169125443 344346435 /nfs/dbraw/zinc/34/64/35/344346435.db2.gz ICJRLDLPUSQQCZ-ZETCQYMHSA-N 0 0 187.202 1.431 10 30 ADEERN C=C(C)CC(=O)C(C)(C)[C@H](C)O 196248314 344356738 /nfs/dbraw/zinc/35/67/38/344356738.db2.gz GRTLEMOYXJOOQJ-QMMMGPOBSA-N 0 0 170.252 1.929 10 30 ADEERN C#C[C@H](NN)c1ccc(F)cc1F 169134133 344346446 /nfs/dbraw/zinc/34/64/46/344346446.db2.gz JKLCHMTUGMNKLU-VIFPVBQESA-N 0 0 182.173 1.102 10 30 ADEERN CC(C)=CC(=O)[C@@H]1CO[C@H](C)C1 169146615 344346687 /nfs/dbraw/zinc/34/66/87/344346687.db2.gz CIEXLDUSXNKWGH-BDAKNGLRSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)=CC(=O)[C@H]1CO[C@H](C)C1 169146777 344346719 /nfs/dbraw/zinc/34/67/19/344346719.db2.gz CIEXLDUSXNKWGH-RKDXNWHRSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)=CC(=O)[C@H]1CO[C@@H](C)C1 169146862 344346736 /nfs/dbraw/zinc/34/67/36/344346736.db2.gz CIEXLDUSXNKWGH-DTWKUNHWSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)=CC(=O)[C@@H]1OCC[C@H]1C 169146377 344346845 /nfs/dbraw/zinc/34/68/45/344346845.db2.gz HNVPSWYLKHUWAP-PSASIEDQSA-N 0 0 168.236 1.947 10 30 ADEERN C=C[C@H](NN)c1ccccc1F 169145707 344346857 /nfs/dbraw/zinc/34/68/57/344346857.db2.gz BQRRLEJAHLPYML-VIFPVBQESA-N 0 0 166.199 1.516 10 30 ADEERN C=C[C@@H](NN)c1ccccc1F 169145782 344346866 /nfs/dbraw/zinc/34/68/66/344346866.db2.gz BQRRLEJAHLPYML-SECBINFHSA-N 0 0 166.199 1.516 10 30 ADEERN CC(C)=CC(=O)[C@H]1OCC[C@@H]1C 169146302 344346914 /nfs/dbraw/zinc/34/69/14/344346914.db2.gz HNVPSWYLKHUWAP-WPRPVWTQSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)=CC(=O)[C@@H]1CO[C@@H](C)C1 169146698 344346978 /nfs/dbraw/zinc/34/69/78/344346978.db2.gz CIEXLDUSXNKWGH-IUCAKERBSA-N 0 0 168.236 1.947 10 30 ADEERN C#CC[C@H](NN)c1ccccc1F 169157883 344347188 /nfs/dbraw/zinc/34/71/88/344347188.db2.gz VNGPRMXSLOFNTH-JTQLQIEISA-N 0 0 178.210 1.353 10 30 ADEERN CC(C)=CC(=O)[C@@H]1CCO[C@@H]1C 169160224 344347201 /nfs/dbraw/zinc/34/72/01/344347201.db2.gz QJYRUPHDEIMSHG-RKDXNWHRSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)=CC(=O)[C@@H]1CCO[C@H]1C 169160298 344347215 /nfs/dbraw/zinc/34/72/15/344347215.db2.gz QJYRUPHDEIMSHG-DTWKUNHWSA-N 0 0 168.236 1.947 10 30 ADEERN C#CC[C@@H](NN)c1ccccc1F 169157966 344347232 /nfs/dbraw/zinc/34/72/32/344347232.db2.gz VNGPRMXSLOFNTH-SNVBAGLBSA-N 0 0 178.210 1.353 10 30 ADEERN CC(C)=CC(=O)[C@H]1CCO[C@@H]1C 169160388 344347256 /nfs/dbraw/zinc/34/72/56/344347256.db2.gz QJYRUPHDEIMSHG-BDAKNGLRSA-N 0 0 168.236 1.947 10 30 ADEERN CC(C)=CC(=O)[C@H]1CCO[C@H]1C 169160464 344347273 /nfs/dbraw/zinc/34/72/73/344347273.db2.gz QJYRUPHDEIMSHG-IUCAKERBSA-N 0 0 168.236 1.947 10 30 ADEERN C#CCNc1ccc(F)cc1N 169163987 344347344 /nfs/dbraw/zinc/34/73/44/344347344.db2.gz UWLFLQCCKWJUGB-UHFFFAOYSA-N 0 0 164.183 1.453 10 30 ADEERN C=C(C)[C@@H](NN)c1ccccc1F 169165939 344347421 /nfs/dbraw/zinc/34/74/21/344347421.db2.gz SXPAILCCZAQWOK-SNVBAGLBSA-N 0 0 180.226 1.906 10 30 ADEERN C=C(C)[C@H](NN)c1ccccc1F 169165856 344347436 /nfs/dbraw/zinc/34/74/36/344347436.db2.gz SXPAILCCZAQWOK-JTQLQIEISA-N 0 0 180.226 1.906 10 30 ADEERN C=C(C)C(=O)[C@@H]1OCC[C@@H]1C 169171542 344347731 /nfs/dbraw/zinc/34/77/31/344347731.db2.gz VFMKHYKHRGSOJL-IONNQARKSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@H]1CO[C@H](C)C1 169171889 344347762 /nfs/dbraw/zinc/34/77/62/344347762.db2.gz OWVOYYWQAWIMTH-HTQZYQBOSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@H]1OCC[C@@H]1C 169171384 344347788 /nfs/dbraw/zinc/34/77/88/344347788.db2.gz VFMKHYKHRGSOJL-CBAPKCEASA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@H]1OCC[C@H]1C 169171291 344347811 /nfs/dbraw/zinc/34/78/11/344347811.db2.gz VFMKHYKHRGSOJL-APPZFPTMSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@@H]1OCC[C@H]1C 169171466 344347814 /nfs/dbraw/zinc/34/78/14/344347814.db2.gz VFMKHYKHRGSOJL-VXNVDRBHSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@H]1CO[C@@H](C)C1 169171967 344347828 /nfs/dbraw/zinc/34/78/28/344347828.db2.gz OWVOYYWQAWIMTH-JGVFFNPUSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@@H]1CO[C@H](C)C1 169171729 344347839 /nfs/dbraw/zinc/34/78/39/344347839.db2.gz OWVOYYWQAWIMTH-SFYZADRCSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@@H]1CO[C@@H](C)C1 169171809 344347855 /nfs/dbraw/zinc/34/78/55/344347855.db2.gz OWVOYYWQAWIMTH-YUMQZZPRSA-N 0 0 154.209 1.557 10 30 ADEERN C[C@@H](C#N)Oc1ccc(F)nc1 169201445 344348210 /nfs/dbraw/zinc/34/82/10/344348210.db2.gz VVKJAIIOLMTZQC-LURJTMIESA-N 0 0 166.155 1.512 10 30 ADEERN C=C(C)C(=O)[C@H]1CC[C@H](C)O1 169189758 344348352 /nfs/dbraw/zinc/34/83/52/344348352.db2.gz ROAMMWSUNQEOSA-JGVFFNPUSA-N 0 0 154.209 1.699 10 30 ADEERN C[C@H](C#N)Oc1ccc(F)nc1 169201533 344348312 /nfs/dbraw/zinc/34/83/12/344348312.db2.gz VVKJAIIOLMTZQC-ZCFIWIBFSA-N 0 0 166.155 1.512 10 30 ADEERN C=C(C)C(=O)[C@H]1CC[C@@H](C)O1 169189675 344348320 /nfs/dbraw/zinc/34/83/20/344348320.db2.gz ROAMMWSUNQEOSA-HTQZYQBOSA-N 0 0 154.209 1.699 10 30 ADEERN C=C(C)C(=O)[C@H]1CCO[C@@H]1C 169186621 344348344 /nfs/dbraw/zinc/34/83/44/344348344.db2.gz WAHIZPPQDVSTKX-SFYZADRCSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@@H]1CCO[C@H]1C 169186541 344348413 /nfs/dbraw/zinc/34/84/13/344348413.db2.gz WAHIZPPQDVSTKX-JGVFFNPUSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@@H]1CCO[C@@H]1C 169186460 344348515 /nfs/dbraw/zinc/34/85/15/344348515.db2.gz WAHIZPPQDVSTKX-HTQZYQBOSA-N 0 0 154.209 1.557 10 30 ADEERN C=C(C)C(=O)[C@@H]1CC[C@@H](C)O1 169189839 344348528 /nfs/dbraw/zinc/34/85/28/344348528.db2.gz ROAMMWSUNQEOSA-SFYZADRCSA-N 0 0 154.209 1.699 10 30 ADEERN C=C(C)C(=O)[C@@H]1CC[C@H](C)O1 169189923 344348540 /nfs/dbraw/zinc/34/85/40/344348540.db2.gz ROAMMWSUNQEOSA-YUMQZZPRSA-N 0 0 154.209 1.699 10 30 ADEERN C#C[C@@H](NN)c1ccc(F)c(Cl)c1 169224633 344348835 /nfs/dbraw/zinc/34/88/35/344348835.db2.gz AWULNUFOIMUNCZ-SECBINFHSA-N 0 0 198.628 1.617 10 30 ADEERN C#C[C@H](NN)c1ccc(Cl)cc1F 169207337 344348858 /nfs/dbraw/zinc/34/88/58/344348858.db2.gz XRCDPTGTTSIBFT-VIFPVBQESA-N 0 0 198.628 1.617 10 30 ADEERN C#C[C@@H](NN)c1ccc(Cl)cc1F 169207413 344348866 /nfs/dbraw/zinc/34/88/66/344348866.db2.gz XRCDPTGTTSIBFT-SECBINFHSA-N 0 0 198.628 1.617 10 30 ADEERN C#CCOc1ccc(F)nc1 169207788 344349008 /nfs/dbraw/zinc/34/90/08/344349008.db2.gz FPDHOZWUPJAWPY-UHFFFAOYSA-N 0 0 151.140 1.233 10 30 ADEERN C#C[C@@H](NN)c1cc2ccccc2o1 169239485 344349310 /nfs/dbraw/zinc/34/93/10/344349310.db2.gz MKEJXWJSDLLACZ-SECBINFHSA-N 0 0 186.214 1.570 10 30 ADEERN C=CCNc1ccn2nccc2n1 169245779 344349330 /nfs/dbraw/zinc/34/93/30/344349330.db2.gz SVANTXDHQCVPQF-UHFFFAOYSA-N 0 0 174.207 1.327 10 30 ADEERN C#C[C@H](NN)c1cc2ccccc2o1 169239403 344349341 /nfs/dbraw/zinc/34/93/41/344349341.db2.gz MKEJXWJSDLLACZ-VIFPVBQESA-N 0 0 186.214 1.570 10 30 ADEERN Cc1ncc(N(C)CCC#N)nc1C 169245477 344349640 /nfs/dbraw/zinc/34/96/40/344349640.db2.gz IWDLXUNCBZXUCK-UHFFFAOYSA-N 0 0 190.250 1.443 10 30 ADEERN C=C(C)CC[C@@H]1CCNC1=O 169249908 344349740 /nfs/dbraw/zinc/34/97/40/344349740.db2.gz CQGHXNCAMBETTO-MRVPVSSYSA-N 0 0 153.225 1.479 10 30 ADEERN C=C[C@@]1(O)CCCc2occc21 169248083 344349819 /nfs/dbraw/zinc/34/98/19/344349819.db2.gz KJENUMCRANRENL-SNVBAGLBSA-N 0 0 164.204 1.990 10 30 ADEERN C=C(C)CC[C@H]1CCNC1=O 169249979 344349832 /nfs/dbraw/zinc/34/98/32/344349832.db2.gz CQGHXNCAMBETTO-QMMMGPOBSA-N 0 0 153.225 1.479 10 30 ADEERN C=C[C@]1(O)CCCc2occc21 169248007 344349946 /nfs/dbraw/zinc/34/99/46/344349946.db2.gz KJENUMCRANRENL-JTQLQIEISA-N 0 0 164.204 1.990 10 30 ADEERN O/N=C(\c1ccncc1)c1ccccn1 169426138 344350799 /nfs/dbraw/zinc/35/07/99/344350799.db2.gz HLVNPIKIDHLUEO-SDNWHVSQSA-N 0 0 199.213 1.703 10 30 ADEERN ON=C(c1ccncc1)c1ccncc1 169426043 344351052 /nfs/dbraw/zinc/35/10/52/344351052.db2.gz KBSHQCHBYQHNKT-UHFFFAOYSA-N 0 0 199.213 1.703 10 30 ADEERN CC(C)NC=C1C=CCC(=O)C1=O 169571051 344351460 /nfs/dbraw/zinc/35/14/60/344351460.db2.gz LZOOBTDOZDXXPK-VURMDHGXSA-N 0 0 179.219 1.449 10 30 ADEERN O=C(CCS)NC1CCCC1 170230639 344353319 /nfs/dbraw/zinc/35/33/19/344353319.db2.gz XODFTVYGSKUSMI-UHFFFAOYSA-N 0 0 173.281 1.365 10 30 ADEERN C=CCNC(=O)c1cc(O)cc(O)c1 170215103 344353200 /nfs/dbraw/zinc/35/32/00/344353200.db2.gz WYVVRHJKYMZAKO-UHFFFAOYSA-N 0 0 193.202 1.014 10 30 ADEERN C[C@H]1CCCCN1C(=O)CCS 170230813 344353301 /nfs/dbraw/zinc/35/33/01/344353301.db2.gz SNVNXBYMFLCYNK-QMMMGPOBSA-N 0 0 187.308 1.707 10 30 ADEERN C=CCNC(=O)Nc1cc(C)[nH]n1 170282422 344353593 /nfs/dbraw/zinc/35/35/93/344353593.db2.gz VDFWANAAGQSHGK-UHFFFAOYSA-N 0 0 180.211 1.026 10 30 ADEERN C#CCNC(=O)Nc1cccs1 170285038 344353604 /nfs/dbraw/zinc/35/36/04/344353604.db2.gz GZIANPBCGYPXOK-UHFFFAOYSA-N 0 0 180.232 1.503 10 30 ADEERN C=CCNC(=O)Nc1nc(C)ns1 170282721 344353625 /nfs/dbraw/zinc/35/36/25/344353625.db2.gz SJMSWUMJPFADNW-UHFFFAOYSA-N 0 0 198.251 1.154 10 30 ADEERN C=CCNC(=O)Nc1cc(C)no1 170282404 344353705 /nfs/dbraw/zinc/35/37/05/344353705.db2.gz BUKGDOWKXDMMTL-UHFFFAOYSA-N 0 0 181.195 1.291 10 30 ADEERN CC(C)NC(=O)c1ccc(C#N)nc1 170248967 344353744 /nfs/dbraw/zinc/35/37/44/344353744.db2.gz WYPTZAOTCPPDBO-UHFFFAOYSA-N 0 0 189.218 1.091 10 30 ADEERN CCCC#CC(O)C#CCCC 196048106 344355397 /nfs/dbraw/zinc/35/53/97/344355397.db2.gz ANQPLDHZQVCDOY-UHFFFAOYSA-N 0 0 164.248 1.954 10 30 ADEERN CC(=O)OCCC#C[Si](C)(C)C 196044054 344355428 /nfs/dbraw/zinc/35/54/28/344355428.db2.gz CJQJRWHBXIKDHZ-UHFFFAOYSA-N 0 0 184.311 1.820 10 30 ADEERN C[Si](C)(C)C#CN1CCOC1=O 196028701 344355430 /nfs/dbraw/zinc/35/54/30/344355430.db2.gz KBKDBVCSKYYGAJ-UHFFFAOYSA-N 0 0 183.283 1.277 10 30 ADEERN C#CCCCC(OC)OC 196076364 344355523 /nfs/dbraw/zinc/35/55/23/344355523.db2.gz CYRUXAYTGCVABN-UHFFFAOYSA-N 0 0 142.198 1.409 10 30 ADEERN CC(C)(O)C#CC#C[Si](C)(C)C 196057445 344355527 /nfs/dbraw/zinc/35/55/27/344355527.db2.gz NCPIEYUZNMOEIQ-UHFFFAOYSA-N 0 0 180.323 1.642 10 30 ADEERN C=C[C@@H](OC(C)=O)[Si](C)(C)C 196110886 344355887 /nfs/dbraw/zinc/35/58/87/344355887.db2.gz IAMQLXWPWSUFPI-QMMMGPOBSA-N 0 0 172.300 1.982 10 30 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/nfs/dbraw/zinc/37/57/07/344375707.db2.gz FESYZRBNYOJTAW-UHFFFAOYSA-N 0 0 189.255 1.142 10 30 ADEERN Cc1cnc2sc(C#N)nc2c1 207072264 344375906 /nfs/dbraw/zinc/37/59/06/344375906.db2.gz QTILURVTFYVQHQ-UHFFFAOYSA-N 0 0 175.216 1.871 10 30 ADEERN CCN=Nc1nc2ccccc2[nH]1 207066786 344375922 /nfs/dbraw/zinc/37/59/22/344375922.db2.gz VYAHNLLJQQPSGV-WTDSWWLTSA-N 0 0 174.207 1.981 10 30 ADEERN C#CCC1(CO)CCCCC1 207434367 344375960 /nfs/dbraw/zinc/37/59/60/344375960.db2.gz CURUFSZMJYJVQJ-UHFFFAOYSA-N 0 0 152.237 1.953 10 30 ADEERN C#Cc1cnc2cccnc2c1 207051293 344376029 /nfs/dbraw/zinc/37/60/29/344376029.db2.gz XONUXNJVBSUFDD-UHFFFAOYSA-N 0 0 154.172 1.611 10 30 ADEERN C#Cc1cnc2ccc(C(=N)OC)cn12 207051177 344376045 /nfs/dbraw/zinc/37/60/45/344376045.db2.gz YJMODOHQZKIZJB-UHFFFAOYSA-N 0 0 199.213 1.287 10 30 ADEERN C/C=C\C(=O)C1CC1 207350003 344376124 /nfs/dbraw/zinc/37/61/24/344376124.db2.gz YAVNVCTYRCDELQ-IHWYPQMZSA-N 0 0 110.156 1.542 10 30 ADEERN COc1ccc2nc(C#N)sc2n1 207072442 344376127 /nfs/dbraw/zinc/37/61/27/344376127.db2.gz YMRZEYHXZUTFHB-UHFFFAOYSA-N 0 0 191.215 1.572 10 30 ADEERN C=CC[C@]1(C)C=COC1=O 207114061 344376137 /nfs/dbraw/zinc/37/61/37/344376137.db2.gz RWRCPRUXEKZYMT-MRVPVSSYSA-N 0 0 138.166 1.639 10 30 ADEERN C#Cc1cnc2scnc2c1 207051347 344376188 /nfs/dbraw/zinc/37/61/88/344376188.db2.gz ZEAPDGUIBTXCSB-UHFFFAOYSA-N 0 0 160.201 1.673 10 30 ADEERN CCC/C=C(\C(C)=O)C(=O)OC 207702874 344376496 /nfs/dbraw/zinc/37/64/96/344376496.db2.gz WOIVNMMOYJEEGE-SOFGYWHQSA-N 0 0 170.208 1.475 10 30 ADEERN CCCC(=O)O/N=C/c1ccccn1 207654009 344376549 /nfs/dbraw/zinc/37/65/49/344376549.db2.gz GZTOBZFQEONYBL-XYOKQWHBSA-N 0 0 192.218 1.759 10 30 ADEERN C[Si](C)(C)C#C/C=N\O 207805745 344376596 /nfs/dbraw/zinc/37/65/96/344376596.db2.gz OFRJGUKNZRBKOP-ALCCZGGFSA-N 0 0 141.246 1.327 10 30 ADEERN N#Cc1cccc([C@@]23CC[C@H](O)[C@@H]2C3)c1 207894703 344376604 /nfs/dbraw/zinc/37/66/04/344376604.db2.gz WMGIXGYNMIQGHC-AVGNSLFASA-N 0 0 199.253 1.971 10 30 ADEERN C=CC[C@H](C[C@@H](C)O)OCOC 208116106 344376659 /nfs/dbraw/zinc/37/66/59/344376659.db2.gz WLHGATOQIUVGQB-RKDXNWHRSA-N 0 0 174.240 1.323 10 30 ADEERN C#CCC[C@@](C)(O)C=C 210946415 344377505 /nfs/dbraw/zinc/37/75/05/344377505.db2.gz FGJHFJUSLZLFHW-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN C=CC[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)CC 211347131 344377673 /nfs/dbraw/zinc/37/76/73/344377673.db2.gz JMFUNCZFFPKNJD-NAKRPEOUSA-N 0 0 186.295 1.967 10 30 ADEERN CC1(C)CC(=O)C2=C(C1)OCOC2 211762615 344378534 /nfs/dbraw/zinc/37/85/34/344378534.db2.gz HUUBRACEEYINIU-UHFFFAOYSA-N 0 0 182.219 1.634 10 30 ADEERN CCc1c(C)ccnc1C#N 211695240 344378560 /nfs/dbraw/zinc/37/85/60/344378560.db2.gz GUIXDUAUOXPENH-UHFFFAOYSA-N 0 0 146.193 1.824 10 30 ADEERN CCC(=O)/N=C/c1cccc(O)c1 211784531 344378762 /nfs/dbraw/zinc/37/87/62/344378762.db2.gz IUYZCYZJCGLMPV-YRNVUSSQSA-N 0 0 177.203 1.748 10 30 ADEERN N#Cc1cnn(CCCF)c1 211893633 344379108 /nfs/dbraw/zinc/37/91/08/344379108.db2.gz WLVIGNCBANEETC-UHFFFAOYSA-N 0 0 153.160 1.114 10 30 ADEERN NC(=O)c1ccccc1NCCS 212137019 344379538 /nfs/dbraw/zinc/37/95/38/344379538.db2.gz KEEZPQUKPSJVOB-UHFFFAOYSA-N 0 0 196.275 1.127 10 30 ADEERN CC(=O)/C=C/[C@H](O)c1ccccc1 212537883 344380264 /nfs/dbraw/zinc/38/02/64/344380264.db2.gz SFAMZEMIAZHKEY-AEZGRPFRSA-N 0 0 176.215 1.865 10 30 ADEERN CC(=O)/C=C/[C@@H](O)c1ccccc1 212537955 344380284 /nfs/dbraw/zinc/38/02/84/344380284.db2.gz SFAMZEMIAZHKEY-WSKFYRRCSA-N 0 0 176.215 1.865 10 30 ADEERN CC(C)O[C@H]1C=CC[C@@H](C=O)O1 212534533 344380383 /nfs/dbraw/zinc/38/03/83/344380383.db2.gz IFEUPCYOBQTWRH-DTWKUNHWSA-N 0 0 170.208 1.282 10 30 ADEERN Cn1ccnc1C#C[Si](C)(C)C 213242187 344380912 /nfs/dbraw/zinc/38/09/12/344380912.db2.gz OWEJBABDSLXNHM-UHFFFAOYSA-N 0 0 178.311 1.649 10 30 ADEERN CCOC(=O)/C=C/[C@@H](C)[C@@H]1CO1 213411236 344381188 /nfs/dbraw/zinc/38/11/88/344381188.db2.gz YYRAMFJNFSSMOE-VWFQECGMSA-N 0 0 170.208 1.141 10 30 ADEERN N#Cc1c(F)cccc1-n1ccnn1 213323721 344381369 /nfs/dbraw/zinc/38/13/69/344381369.db2.gz NVRDJXXJTBPQIP-UHFFFAOYSA-N 0 0 188.165 1.278 10 30 ADEERN Cc1nc(CC#N)oc1C 213580351 344381703 /nfs/dbraw/zinc/38/17/03/344381703.db2.gz LHQFIYXZSHKWHZ-UHFFFAOYSA-N 0 0 136.154 1.358 10 30 ADEERN Cc1nc(N)c2cc(C#N)ccc2n1 214085736 344381862 /nfs/dbraw/zinc/38/18/62/344381862.db2.gz FSBUJCVBHFMPFC-UHFFFAOYSA-N 0 0 184.202 1.392 10 30 ADEERN CC(C)(C)C#C/C=C/[N+](=O)[O-] 214047855 344382014 /nfs/dbraw/zinc/38/20/14/344382014.db2.gz KNLFLXQLLDNOFE-FNORWQNLSA-N 0 0 153.181 1.826 10 30 ADEERN CCCCC#C[C@@H](C)CO 214228032 344382286 /nfs/dbraw/zinc/38/22/86/344382286.db2.gz BIATVQBKOYRIRL-SECBINFHSA-N 0 0 140.226 1.808 10 30 ADEERN C=C[C@@H](C)O/C=C/C(=O)OC 214339885 344382336 /nfs/dbraw/zinc/38/23/36/344382336.db2.gz FWNYLLZDCZVVFE-WEWAHIQMSA-N 0 0 156.181 1.264 10 30 ADEERN CCSc1nccc(C#N)c1N 214666476 344382620 /nfs/dbraw/zinc/38/26/20/344382620.db2.gz ZPWBVXGVYNOOFO-UHFFFAOYSA-N 0 0 179.248 1.647 10 30 ADEERN COc1cc(O)c(CC#N)cc1OC 214712481 344382799 /nfs/dbraw/zinc/38/27/99/344382799.db2.gz HVOOHKCSTBGCHE-UHFFFAOYSA-N 0 0 193.202 1.475 10 30 ADEERN C=CCNN1[C@H](C)CCC[C@H]1C 214808661 344383170 /nfs/dbraw/zinc/38/31/70/344383170.db2.gz QUNBEAWWOYWELQ-NXEZZACHSA-N 0 0 168.284 1.940 10 30 ADEERN CN(C)NCC#Cc1ccccc1 214813991 344383274 /nfs/dbraw/zinc/38/32/74/344383274.db2.gz AMJMOBJTYQAHCO-UHFFFAOYSA-N 0 0 174.247 1.104 10 30 ADEERN COc1cc(CC#N)c(OC)cc1F 214783398 344383185 /nfs/dbraw/zinc/38/31/85/344383185.db2.gz MFYCPRHPJSKPFY-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN COc1ccc(F)c(CC#N)c1OC 214783334 344383193 /nfs/dbraw/zinc/38/31/93/344383193.db2.gz NFBKRBBGIBMWKX-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN COc1ccc(CC#N)c(OC)c1F 214785340 344383209 /nfs/dbraw/zinc/38/32/09/344383209.db2.gz URTXESLEGYTQFM-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN C=CCNN1[C@@H](C)CCC[C@@H]1C 214808611 344383219 /nfs/dbraw/zinc/38/32/19/344383219.db2.gz QUNBEAWWOYWELQ-UWVGGRQHSA-N 0 0 168.284 1.940 10 30 ADEERN COc1ccc(F)c(OC)c1CC#N 214783046 344383227 /nfs/dbraw/zinc/38/32/27/344383227.db2.gz XHSUGUZPMQORAR-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN COc1cc(CC#N)cc(OC)c1F 214785630 344383231 /nfs/dbraw/zinc/38/32/31/344383231.db2.gz KXOQWHKHHBKPHF-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN COc1cc(OC)c(CC#N)cc1F 214783264 344383250 /nfs/dbraw/zinc/38/32/50/344383250.db2.gz JAGVVMVZCYAIMT-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN CN(C)C(=O)Cc1cccc(C#N)c1 214781948 344383258 /nfs/dbraw/zinc/38/32/58/344383258.db2.gz UTUJTKFREWKYLF-UHFFFAOYSA-N 0 0 188.230 1.189 10 30 ADEERN COc1cc(F)cc(CC#N)c1OC 214783470 344383260 /nfs/dbraw/zinc/38/32/60/344383260.db2.gz SRLJHPOSULVWCT-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN COc1ccc(OC)c(CC#N)c1F 214785414 344383277 /nfs/dbraw/zinc/38/32/77/344383277.db2.gz BBJUWLIKFFAQLT-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN C=CCNN1[C@@H](C)CCC[C@H]1C 214808563 344383306 /nfs/dbraw/zinc/38/33/06/344383306.db2.gz QUNBEAWWOYWELQ-AOOOYVTPSA-N 0 0 168.284 1.940 10 30 ADEERN COc1c(F)ccc(CC#N)c1OC 214783121 344383315 /nfs/dbraw/zinc/38/33/15/344383315.db2.gz NIBJAXKFQQFMFM-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN C/C=C\C(=O)C1=CCCCO1 214833599 344383504 /nfs/dbraw/zinc/38/35/04/344383504.db2.gz DXYGTGPSFRNLFB-DJWKRKHSSA-N 0 0 152.193 1.826 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NN1CCCCC1 214853685 344383514 /nfs/dbraw/zinc/38/35/14/344383514.db2.gz PLWLHODJXFIXBE-WDEREUQCSA-N 0 0 193.294 1.669 10 30 ADEERN CN(C)NCc1cc(C#N)ccc1F 214887270 344383526 /nfs/dbraw/zinc/38/35/26/344383526.db2.gz LMHBIJFGPPUJFV-UHFFFAOYSA-N 0 0 193.225 1.264 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NN1CCCCC1 214853734 344383543 /nfs/dbraw/zinc/38/35/43/344383543.db2.gz PLWLHODJXFIXBE-QWRGUYRKSA-N 0 0 193.294 1.669 10 30 ADEERN COc1nc(C#N)ccc1F 214888838 344383552 /nfs/dbraw/zinc/38/35/52/344383552.db2.gz VTFKRSPTYGKRIR-UHFFFAOYSA-N 0 0 152.128 1.101 10 30 ADEERN COc1cc(F)cnc1C#N 214888136 344383555 /nfs/dbraw/zinc/38/35/55/344383555.db2.gz OISGVQJCAQSSEX-UHFFFAOYSA-N 0 0 152.128 1.101 10 30 ADEERN CN(C)NCc1ccc(C#N)cc1F 214876154 344383617 /nfs/dbraw/zinc/38/36/17/344383617.db2.gz NOOFHYUGMZHJHM-UHFFFAOYSA-N 0 0 193.225 1.264 10 30 ADEERN N#C[C@H]1CCC[C@H]1NN1CCCCC1 214853594 344383624 /nfs/dbraw/zinc/38/36/24/344383624.db2.gz PLWLHODJXFIXBE-GHMZBOCLSA-N 0 0 193.294 1.669 10 30 ADEERN C[C@H](C#N)CNN1CCCCC1 214852325 344383651 /nfs/dbraw/zinc/38/36/51/344383651.db2.gz CAYVVQYCRDIMRM-SECBINFHSA-N 0 0 167.256 1.137 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NN1CCCCC1 214853639 344383683 /nfs/dbraw/zinc/38/36/83/344383683.db2.gz PLWLHODJXFIXBE-MNOVXSKESA-N 0 0 193.294 1.669 10 30 ADEERN C[C@@H](C#N)CNN1CCCCC1 214852372 344383763 /nfs/dbraw/zinc/38/37/63/344383763.db2.gz CAYVVQYCRDIMRM-VIFPVBQESA-N 0 0 167.256 1.137 10 30 ADEERN C/N=C(\NN)c1c(F)ccc(C)c1F 214895198 344383990 /nfs/dbraw/zinc/38/39/90/344383990.db2.gz XSSHFCSRXUDDPV-UHFFFAOYSA-N 0 0 199.204 1.113 10 30 ADEERN CC#CCNN1CCCCC1 214922136 344383996 /nfs/dbraw/zinc/38/39/96/344383996.db2.gz CIXRQXLNUMCXAL-UHFFFAOYSA-N 0 0 152.241 1.000 10 30 ADEERN CCCCNc1nccc(C#N)c1N 214922354 344384002 /nfs/dbraw/zinc/38/40/02/344384002.db2.gz KOKLVYJYUFSNBF-UHFFFAOYSA-N 0 0 190.250 1.747 10 30 ADEERN C[C@H]1CCC[C@@H](C)N1NC[C@@H](C)C#N 214911970 344384105 /nfs/dbraw/zinc/38/41/05/344384105.db2.gz SWZGKGQAFYPGGM-GARJFASQSA-N 0 0 195.310 1.914 10 30 ADEERN CN(C)NCc1cc(F)cc(C#N)c1 214908952 344384136 /nfs/dbraw/zinc/38/41/36/344384136.db2.gz JLLLGOUVVGUHPL-UHFFFAOYSA-N 0 0 193.225 1.264 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1nccc(C#N)c1N 214967866 344384419 /nfs/dbraw/zinc/38/44/19/344384419.db2.gz LPDVYWCZAIPNQQ-SVRRBLITSA-N 0 0 188.234 1.356 10 30 ADEERN CC(C)N(C)c1nccc(C#N)c1N 214943641 344384422 /nfs/dbraw/zinc/38/44/22/344384422.db2.gz UJMSRSSJFFXWAD-UHFFFAOYSA-N 0 0 190.250 1.380 10 30 ADEERN N#Cc1ccnc(NC2CC2)c1N 214964218 344384429 /nfs/dbraw/zinc/38/44/29/344384429.db2.gz OFVDAIQMLPMKJQ-UHFFFAOYSA-N 0 0 174.207 1.110 10 30 ADEERN C[C@@H]1C[C@H]1Nc1nccc(C#N)c1N 214967961 344384448 /nfs/dbraw/zinc/38/44/48/344384448.db2.gz LPDVYWCZAIPNQQ-HTRCEHHLSA-N 0 0 188.234 1.356 10 30 ADEERN COc1cc(C#N)ncc1Cl 214935250 344384499 /nfs/dbraw/zinc/38/44/99/344384499.db2.gz ZGFJHKOINHABPJ-UHFFFAOYSA-N 0 0 168.583 1.615 10 30 ADEERN COc1ccnc(C#N)c1Cl 214972919 344384880 /nfs/dbraw/zinc/38/48/80/344384880.db2.gz GQSRAWDYSHZFSS-UHFFFAOYSA-N 0 0 168.583 1.615 10 30 ADEERN C=CCNc1nccc(C#N)c1N 214988810 344384851 /nfs/dbraw/zinc/38/48/51/344384851.db2.gz BQBLBPRLGFRCDI-UHFFFAOYSA-N 0 0 174.207 1.133 10 30 ADEERN N#Cc1ccnc(NCC2CC2)c1N 214992732 344384906 /nfs/dbraw/zinc/38/49/06/344384906.db2.gz YOWHSLDEPVWKEU-UHFFFAOYSA-N 0 0 188.234 1.357 10 30 ADEERN N#Cc1nccc(N)c1Cl 214972850 344384921 /nfs/dbraw/zinc/38/49/21/344384921.db2.gz IKCPZEUOQIICNO-UHFFFAOYSA-N 0 0 153.572 1.189 10 30 ADEERN CC(C)(C)Nc1nccc(C#N)c1N 215006916 344384944 /nfs/dbraw/zinc/38/49/44/344384944.db2.gz FWJURZNMLZJRIA-UHFFFAOYSA-N 0 0 190.250 1.746 10 30 ADEERN CC#CCNN1[C@@H](C)CCC[C@H]1C 215068028 344385234 /nfs/dbraw/zinc/38/52/34/344385234.db2.gz COUULCMEVCXKTQ-PHIMTYICSA-N 0 0 180.295 1.777 10 30 ADEERN CC#CCNN1[C@@H](C)CCC[C@@H]1C 215068073 344385478 /nfs/dbraw/zinc/38/54/78/344385478.db2.gz COUULCMEVCXKTQ-QWRGUYRKSA-N 0 0 180.295 1.777 10 30 ADEERN Fc1cccc2c1CC[C@]21CO1 215117755 344385684 /nfs/dbraw/zinc/38/56/84/344385684.db2.gz BFNFKIQESDSIFP-JTQLQIEISA-N 0 0 164.179 1.997 10 30 ADEERN Fc1cccc2c1CC[C@@]21CO1 215117709 344385812 /nfs/dbraw/zinc/38/58/12/344385812.db2.gz BFNFKIQESDSIFP-SNVBAGLBSA-N 0 0 164.179 1.997 10 30 ADEERN COC(OC)[C@@H](C(C)C)[C@@H]1CO1 219514988 344424725 /nfs/dbraw/zinc/42/47/25/344424725.db2.gz XLTHWIWTCODMEU-YUMQZZPRSA-N 0 0 174.240 1.276 10 30 ADEERN CC#CC[N@H+]1CCC[C@]1(CC)C(=O)[O-] 215246449 344387756 /nfs/dbraw/zinc/38/77/56/344387756.db2.gz UCTATVAPWVMAMC-LLVKDONJSA-N 0 0 195.262 1.339 10 30 ADEERN CC#CC[N@H+]1CCC[C@@]1(CC)C(=O)[O-] 215246502 344387855 /nfs/dbraw/zinc/38/78/55/344387855.db2.gz UCTATVAPWVMAMC-NSHDSACASA-N 0 0 195.262 1.339 10 30 ADEERN N#CCNC1Cc2ccccc2C1 215242634 344387959 /nfs/dbraw/zinc/38/79/59/344387959.db2.gz QQFJOPFIFHTTTA-UHFFFAOYSA-N 0 0 172.231 1.267 10 30 ADEERN C[C@@H](C#N)C[NH2+]CC1(C)CCC1 219492409 344424726 /nfs/dbraw/zinc/42/47/26/344424726.db2.gz ZIZVNPSPYRWPSD-VIFPVBQESA-N 0 0 166.268 1.926 10 30 ADEERN CNc1cc(C#N)cc(Cl)n1 215375581 344388632 /nfs/dbraw/zinc/38/86/32/344388632.db2.gz DVKHRTYDKHMJII-UHFFFAOYSA-N 0 0 167.599 1.648 10 30 ADEERN C#CCOc1cc(C#N)cc(Cl)n1 215389336 344388709 /nfs/dbraw/zinc/38/87/09/344388709.db2.gz PRFMGQNLNMRSOZ-UHFFFAOYSA-N 0 0 192.605 1.619 10 30 ADEERN COc1ccnc2c(N)c(C#N)ccc12 215431546 344389224 /nfs/dbraw/zinc/38/92/24/344389224.db2.gz SYMJZBOJHDGGGV-UHFFFAOYSA-N 0 0 199.213 1.697 10 30 ADEERN C/C(=C\CO)C(=O)c1ccccc1 215498096 344389567 /nfs/dbraw/zinc/38/95/67/344389567.db2.gz ILDZNBNCTUSUHS-VQHVLOKHSA-N 0 0 176.215 1.808 10 30 ADEERN C#CC[C@@](C)(O)c1ccc(O)cc1 215526221 344389625 /nfs/dbraw/zinc/38/96/25/344389625.db2.gz JCGITVRAUULQCZ-LLVKDONJSA-N 0 0 176.215 1.623 10 30 ADEERN C#CC[C@](C)(O)c1ccc(O)cc1 215526272 344389844 /nfs/dbraw/zinc/38/98/44/344389844.db2.gz JCGITVRAUULQCZ-NSHDSACASA-N 0 0 176.215 1.623 10 30 ADEERN CN(C)Nc1cc(C#N)cc(Cl)n1 215563611 344390065 /nfs/dbraw/zinc/39/00/65/344390065.db2.gz CHFYGLURYYWEMV-UHFFFAOYSA-N 0 0 196.641 1.495 10 30 ADEERN C=C(C)c1ccc(N)nc1OC 215603949 344390134 /nfs/dbraw/zinc/39/01/34/344390134.db2.gz HYTWZUXEGVNUDD-UHFFFAOYSA-N 0 0 164.208 1.706 10 30 ADEERN C[C@@H](C#N)N[C@H]1CCOC(C)(C)C1 215615871 344390428 /nfs/dbraw/zinc/39/04/28/344390428.db2.gz DIAUSRXPDMDLLK-IUCAKERBSA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CCOC(C)(C)C1 215639057 344390488 /nfs/dbraw/zinc/39/04/88/344390488.db2.gz NGEFRKDHGMVVIF-NXEZZACHSA-N 0 0 196.294 1.836 10 30 ADEERN CC[C@@H](C#N)N[C@H]1CCOC(C)(C)C1 215639111 344390516 /nfs/dbraw/zinc/39/05/16/344390516.db2.gz NGEFRKDHGMVVIF-UWVGGRQHSA-N 0 0 196.294 1.836 10 30 ADEERN C[C@H](C#N)N[C@@H]1CCOC(C)(C)C1 215615820 344390536 /nfs/dbraw/zinc/39/05/36/344390536.db2.gz DIAUSRXPDMDLLK-RKDXNWHRSA-N 0 0 182.267 1.446 10 30 ADEERN Cc1cc(C)c(C#N)cc1O 215641609 344390547 /nfs/dbraw/zinc/39/05/47/344390547.db2.gz DFPWANKBZSPLDD-UHFFFAOYSA-N 0 0 147.177 1.881 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCOC(C)(C)C1 215639162 344390582 /nfs/dbraw/zinc/39/05/82/344390582.db2.gz NGEFRKDHGMVVIF-ZJUUUORDSA-N 0 0 196.294 1.836 10 30 ADEERN CC[C@@H](C#N)N[C@@H]1CCOC(C)(C)C1 215639015 344390672 /nfs/dbraw/zinc/39/06/72/344390672.db2.gz NGEFRKDHGMVVIF-VHSXEESVSA-N 0 0 196.294 1.836 10 30 ADEERN C[C@@H](C#N)N[C@@H]1CCOC(C)(C)C1 215615768 344390724 /nfs/dbraw/zinc/39/07/24/344390724.db2.gz DIAUSRXPDMDLLK-DTWKUNHWSA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@@H]1CCC[C@H](C=O)O1 219812717 344428472 /nfs/dbraw/zinc/42/84/72/344428472.db2.gz ZDUBFTNAQGCWRS-HTQZYQBOSA-N 0 0 142.198 1.533 10 30 ADEERN C#C[C@@](C)(O)c1ncccc1F 215749705 344391391 /nfs/dbraw/zinc/39/13/91/344391391.db2.gz VXBOAHQXBGLUAA-SECBINFHSA-N 0 0 165.167 1.061 10 30 ADEERN C#C[C@@H](C)Oc1ccc([N+](=O)[O-])cc1 215739779 344391401 /nfs/dbraw/zinc/39/14/01/344391401.db2.gz YRUKDXJQRRQKEL-MRVPVSSYSA-N 0 0 191.186 1.995 10 30 ADEERN C#C[C@H](C)Oc1ccc([N+](=O)[O-])cc1 215739732 344391490 /nfs/dbraw/zinc/39/14/90/344391490.db2.gz YRUKDXJQRRQKEL-QMMMGPOBSA-N 0 0 191.186 1.995 10 30 ADEERN CC1(C)C[C@@H](NCC#N)CCO1 215740398 344391517 /nfs/dbraw/zinc/39/15/17/344391517.db2.gz NEQYFXOQEZREID-QMMMGPOBSA-N 0 0 168.240 1.057 10 30 ADEERN CC1(C)C[C@H](NCC#N)CCO1 215740350 344391614 /nfs/dbraw/zinc/39/16/14/344391614.db2.gz NEQYFXOQEZREID-MRVPVSSYSA-N 0 0 168.240 1.057 10 30 ADEERN C#C[C@](C)(O)c1ncccc1F 215749758 344391630 /nfs/dbraw/zinc/39/16/30/344391630.db2.gz VXBOAHQXBGLUAA-VIFPVBQESA-N 0 0 165.167 1.061 10 30 ADEERN CCc1c(C#N)ccc2[nH]cnc12 215841502 344393818 /nfs/dbraw/zinc/39/38/18/344393818.db2.gz HIFAAWWLCJXPEY-UHFFFAOYSA-N 0 0 171.203 1.997 10 30 ADEERN C=C(C)[C@@]1(O)C(=O)Nc2ccccc21 216099855 344394619 /nfs/dbraw/zinc/39/46/19/344394619.db2.gz LDOZYVIIDROJAX-NSHDSACASA-N 0 0 189.214 1.402 10 30 ADEERN CCC(=O)/N=C/c1ccc(O)cc1 216041587 344394712 /nfs/dbraw/zinc/39/47/12/344394712.db2.gz KERYGOWIOXILSO-YRNVUSSQSA-N 0 0 177.203 1.748 10 30 ADEERN CCC(=O)/N=C/c1ccccc1O 216041506 344394734 /nfs/dbraw/zinc/39/47/34/344394734.db2.gz UWNJZLLHHXYTCZ-YRNVUSSQSA-N 0 0 177.203 1.748 10 30 ADEERN C=CC[C@H](O)C(C)(C)C(C)=O 216028133 344394804 /nfs/dbraw/zinc/39/48/04/344394804.db2.gz DHMZLGQHLUIOKY-QMMMGPOBSA-N 0 0 156.225 1.539 10 30 ADEERN C[C@@H]1C[C@@H](C)CN([C@H](C)C#N)C1 216179181 344395028 /nfs/dbraw/zinc/39/50/28/344395028.db2.gz PJAFYKAJNMQGMB-OPRDCNLKSA-N 0 0 166.268 1.876 10 30 ADEERN C[C@H]1C[C@@H](C)CN([C@H](C)C#N)C1 216179130 344395042 /nfs/dbraw/zinc/39/50/42/344395042.db2.gz PJAFYKAJNMQGMB-KXUCPTDWSA-N 0 0 166.268 1.876 10 30 ADEERN COC(=O)c1c(C)cc(C#N)cc1C 216189525 344395053 /nfs/dbraw/zinc/39/50/53/344395053.db2.gz JQSHRNMCKKEPOV-UHFFFAOYSA-N 0 0 189.214 1.962 10 30 ADEERN C[C@H](C#N)CN1C[C@H](C)O[C@@H](C)C1 216163938 344395055 /nfs/dbraw/zinc/39/50/55/344395055.db2.gz VYQLTYFSILPYFU-UTLUCORTSA-N 0 0 182.267 1.255 10 30 ADEERN CN/N=C(/C)c1cccc(O)c1 216137844 344395068 /nfs/dbraw/zinc/39/50/68/344395068.db2.gz GLUMQUSEVRWWKB-XFFZJAGNSA-N 0 0 164.208 1.336 10 30 ADEERN C=C(C)[C@]1(O)C(=O)Nc2ccccc21 216099899 344395144 /nfs/dbraw/zinc/39/51/44/344395144.db2.gz LDOZYVIIDROJAX-LLVKDONJSA-N 0 0 189.214 1.402 10 30 ADEERN CC(=O)/C=C(\N)c1cccs1 216118530 344395164 /nfs/dbraw/zinc/39/51/64/344395164.db2.gz PTKRSQFJGZRQQV-ALCCZGGFSA-N 0 0 167.233 1.637 10 30 ADEERN C#Cc1ccc(C(=O)OC)cc1O 216171263 344395222 /nfs/dbraw/zinc/39/52/22/344395222.db2.gz KLHOANYPMNIIHW-UHFFFAOYSA-N 0 0 176.171 1.160 10 30 ADEERN CC(C)(C)OC(=O)/C=C/CCC=O 216131351 344395315 /nfs/dbraw/zinc/39/53/15/344395315.db2.gz YNBKDKRNPSXAPF-FNORWQNLSA-N 0 0 184.235 1.863 10 30 ADEERN C[C@H]1CCC[C@H]1N[C@H](C)C#N 216230472 344395687 /nfs/dbraw/zinc/39/56/87/344395687.db2.gz LTMLPSHYDWOQFZ-DJLDLDEBSA-N 0 0 152.241 1.677 10 30 ADEERN C[C@H]1CCC[C@@H]1N[C@H](C)C#N 216230516 344395867 /nfs/dbraw/zinc/39/58/67/344395867.db2.gz LTMLPSHYDWOQFZ-YIZRAAEISA-N 0 0 152.241 1.677 10 30 ADEERN C=C1CC[C@@H]2[C@H](C)CCC(=O)N2C1 216267554 344396240 /nfs/dbraw/zinc/39/62/40/344396240.db2.gz UHMQFFDRYYIZML-NXEZZACHSA-N 0 0 179.263 1.964 10 30 ADEERN C/C=C\CN1CCN([C@H](C)C#N)CC1 216301803 344396243 /nfs/dbraw/zinc/39/62/43/344396243.db2.gz GXQPJBDAKDSGRW-DLRQAJBASA-N 0 0 193.294 1.092 10 30 ADEERN C/C=C\CN1CCN([C@@H](C)C#N)CC1 216301759 344396311 /nfs/dbraw/zinc/39/63/11/344396311.db2.gz GXQPJBDAKDSGRW-BYCRGOAPSA-N 0 0 193.294 1.092 10 30 ADEERN CCOC(=O)c1ccc(C)n1CC#N 216452974 344397620 /nfs/dbraw/zinc/39/76/20/344397620.db2.gz SZDNJQANTMNIQI-UHFFFAOYSA-N 0 0 192.218 1.497 10 30 ADEERN CC(=O)/C=C\c1cn2ccccc2n1 216565630 344397985 /nfs/dbraw/zinc/39/79/85/344397985.db2.gz JTDWIVNBZZCETQ-WAYWQWQTSA-N 0 0 186.214 1.937 10 30 ADEERN C/C=C/C(=O)[C@H]1CCCCO1 216499514 344398023 /nfs/dbraw/zinc/39/80/23/344398023.db2.gz ADKVLYIPGIDKRO-OSOUNJMWSA-N 0 0 154.209 1.701 10 30 ADEERN C/C=C/C(=O)[C@@H]1CCCCO1 216499415 344398149 /nfs/dbraw/zinc/39/81/49/344398149.db2.gz ADKVLYIPGIDKRO-MAHOQKISSA-N 0 0 154.209 1.701 10 30 ADEERN C#Cc1ccc(NC2CC2)nn1 216649687 344398438 /nfs/dbraw/zinc/39/84/38/344398438.db2.gz QQCIAZPRDYJVDU-UHFFFAOYSA-N 0 0 159.192 1.032 10 30 ADEERN C#Cc1c(F)ccc(C#N)c1C#N 216621435 344398466 /nfs/dbraw/zinc/39/84/66/344398466.db2.gz HPARFQNSNPVVPU-UHFFFAOYSA-N 0 0 170.146 1.550 10 30 ADEERN N#Cc1ccnc(N)c1Cl 216681658 344398761 /nfs/dbraw/zinc/39/87/61/344398761.db2.gz GMLHMKIKKFCLMZ-UHFFFAOYSA-N 0 0 153.572 1.189 10 30 ADEERN C#Cc1cc(C)ccc1CC(=O)OC 216784934 344398993 /nfs/dbraw/zinc/39/89/93/344398993.db2.gz RRQSSDWTXHJVGD-UHFFFAOYSA-N 0 0 188.226 1.692 10 30 ADEERN CN(C(=O)CC#N)c1ccc(O)cc1 216695799 344399064 /nfs/dbraw/zinc/39/90/64/344399064.db2.gz RSODSLBIZMYWIY-UHFFFAOYSA-N 0 0 190.202 1.269 10 30 ADEERN C=CC[C@H]1C[C@@H](CO)OC(C)(C)O1 216703129 344399224 /nfs/dbraw/zinc/39/92/24/344399224.db2.gz MDPHNGDWJQOLDC-IUCAKERBSA-N 0 0 186.251 1.465 10 30 ADEERN C#CP(=O)(C#C)c1ccccc1 216810525 344399251 /nfs/dbraw/zinc/39/92/51/344399251.db2.gz WBSPBINYVUUHMT-UHFFFAOYSA-N 0 0 174.139 1.856 10 30 ADEERN C#Cc1cccc(C2(C(N)=O)CC2)c1 216764224 344399295 /nfs/dbraw/zinc/39/92/95/344399295.db2.gz XZLNLLACTBDCKU-UHFFFAOYSA-N 0 0 185.226 1.185 10 30 ADEERN C=CC1(O)CC(OCC)C1 216740878 344399302 /nfs/dbraw/zinc/39/93/02/344399302.db2.gz DMZIWWNDMQGGGA-UHFFFAOYSA-N 0 0 142.198 1.102 10 30 ADEERN C[C@H]1CCC[N@H+](C[C@@](C)(N)C#N)CC1 216833205 344399618 /nfs/dbraw/zinc/39/96/18/344399618.db2.gz KHRPOCYRBQSVEK-QWRGUYRKSA-N 0 0 195.310 1.349 10 30 ADEERN COC(=O)[C@@]12O[C@@H]1Cc1ccccc12 216824607 344399824 /nfs/dbraw/zinc/39/98/24/344399824.db2.gz JQOVAZWDKGCNMU-KOLCDFICSA-N 0 0 190.198 1.010 10 30 ADEERN C[C@@H]1CCC[N@H+](C[C@@](C)(N)C#N)CC1 216833173 344399880 /nfs/dbraw/zinc/39/98/80/344399880.db2.gz KHRPOCYRBQSVEK-MNOVXSKESA-N 0 0 195.310 1.349 10 30 ADEERN C=CCC(C=O)(OCC)OCC 216838453 344399976 /nfs/dbraw/zinc/39/99/76/344399976.db2.gz JHZVTAGJOTWQMS-UHFFFAOYSA-N 0 0 172.224 1.531 10 30 ADEERN Cc1c(O)cc(F)cc1C#N 217055207 344400161 /nfs/dbraw/zinc/40/01/61/344400161.db2.gz ZDHVJNGYPFUUIG-UHFFFAOYSA-N 0 0 151.140 1.711 10 30 ADEERN N#CCCNC(=O)Nc1ccco1 217272329 344400736 /nfs/dbraw/zinc/40/07/36/344400736.db2.gz GSFKKGMDBAUNPY-UHFFFAOYSA-N 0 0 179.179 1.315 10 30 ADEERN Cc1cc(OCCF)cnc1C#N 217078084 344400758 /nfs/dbraw/zinc/40/07/58/344400758.db2.gz UCFNYXCKVXEYOH-UHFFFAOYSA-N 0 0 180.182 1.610 10 30 ADEERN N#CCCNC(=O)Nc1cccs1 217305913 344400773 /nfs/dbraw/zinc/40/07/73/344400773.db2.gz XUZKPVHSGMFKFV-UHFFFAOYSA-N 0 0 195.247 1.783 10 30 ADEERN C=CCNC(=O)Nc1ccco1 217271969 344400807 /nfs/dbraw/zinc/40/08/07/344400807.db2.gz CCVTVFOMJOJQAM-UHFFFAOYSA-N 0 0 166.180 1.587 10 30 ADEERN Cc1ncc([C@@]2(C#N)CCCO2)cn1 217356773 344401149 /nfs/dbraw/zinc/40/11/49/344401149.db2.gz VWTOQDTZHINQAA-JTQLQIEISA-N 0 0 189.218 1.314 10 30 ADEERN N#C[C@@H](CC1CC1)c1cncnc1 217350201 344401175 /nfs/dbraw/zinc/40/11/75/344401175.db2.gz WVRZROIMUHXWJS-SECBINFHSA-N 0 0 173.219 1.884 10 30 ADEERN C[C@@H]1CN([C@H](C)CC#N)CC(C)(C)O1 217372628 344401183 /nfs/dbraw/zinc/40/11/83/344401183.db2.gz WHRPYUJSPVVXEA-NXEZZACHSA-N 0 0 196.294 1.788 10 30 ADEERN C=CC(=O)[C@H]1C[C@H]1CC 217376338 344401194 /nfs/dbraw/zinc/40/11/94/344401194.db2.gz YSYXHZKMPFZAAC-RQJHMYQMSA-N 0 0 124.183 1.788 10 30 ADEERN Cc1ncc([C@@H](C#N)OC(C)C)cn1 217355368 344401213 /nfs/dbraw/zinc/40/12/13/344401213.db2.gz JKHJZYWBFOGMLL-SNVBAGLBSA-N 0 0 191.234 1.775 10 30 ADEERN C#CCN1CCO[C@H]2CCCC[C@H]21 217346213 344401264 /nfs/dbraw/zinc/40/12/64/344401264.db2.gz JICUZLVPGSSCSL-MNOVXSKESA-N 0 0 179.263 1.263 10 30 ADEERN N#C[C@H](CC1CC1)c1cncnc1 217350133 344401293 /nfs/dbraw/zinc/40/12/93/344401293.db2.gz WVRZROIMUHXWJS-VIFPVBQESA-N 0 0 173.219 1.884 10 30 ADEERN C#CCN1CCO[C@@H]2CCCC[C@H]21 217346144 344401330 /nfs/dbraw/zinc/40/13/30/344401330.db2.gz JICUZLVPGSSCSL-GHMZBOCLSA-N 0 0 179.263 1.263 10 30 ADEERN Cc1ncc([C@H](C#N)OC(C)C)cn1 217355440 344401337 /nfs/dbraw/zinc/40/13/37/344401337.db2.gz JKHJZYWBFOGMLL-JTQLQIEISA-N 0 0 191.234 1.775 10 30 ADEERN Cc1ncc([C@]2(C#N)CCCO2)cn1 217356694 344401350 /nfs/dbraw/zinc/40/13/50/344401350.db2.gz VWTOQDTZHINQAA-SNVBAGLBSA-N 0 0 189.218 1.314 10 30 ADEERN CNC(=O)c1cc(F)c(C#N)cc1F 217452481 344401766 /nfs/dbraw/zinc/40/17/66/344401766.db2.gz BODWEPFZRIJGCM-UHFFFAOYSA-N 0 0 196.156 1.196 10 30 ADEERN CNC(=O)c1ccc(C#N)c(C)c1 217454256 344401815 /nfs/dbraw/zinc/40/18/15/344401815.db2.gz VLJQKBPLYPYXBP-UHFFFAOYSA-N 0 0 174.203 1.226 10 30 ADEERN CC/C=C/C(=O)c1nccn1C 217475381 344401858 /nfs/dbraw/zinc/40/18/58/344401858.db2.gz NENRESQHFIJNCF-SNAWJCMRSA-N 0 0 164.208 1.569 10 30 ADEERN COc1c(Cl)ccc(N)c1C#N 217424321 344401866 /nfs/dbraw/zinc/40/18/66/344401866.db2.gz DEPJLVPDAAWWGB-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN N#Cc1csc(COCCO)c1 217477804 344401929 /nfs/dbraw/zinc/40/19/29/344401929.db2.gz LZIHICWURCDAKA-UHFFFAOYSA-N 0 0 183.232 1.129 10 30 ADEERN C/C(=C\C#C[Si](C)(C)C)CO 217506253 344402232 /nfs/dbraw/zinc/40/22/32/344402232.db2.gz UXFMANKKIRECPN-RMKNXTFCSA-N 0 0 168.312 1.806 10 30 ADEERN CCOC1=CC(O)=C(C=O)C(C)(C)C1 217508658 344402239 /nfs/dbraw/zinc/40/22/39/344402239.db2.gz OWCLEDOVBOCNNJ-VIFPVBQESA-N 0 0 196.246 1.721 10 30 ADEERN N#Cc1ccc(Cl)nc1[N+](=O)[O-] 217521317 344402302 /nfs/dbraw/zinc/40/23/02/344402302.db2.gz LSMMOPNKRCYZKG-UHFFFAOYSA-N 0 0 183.554 1.515 10 30 ADEERN CCOC1=CC(O)=C(C=O)C(C)(C)C1 217508744 344402309 /nfs/dbraw/zinc/40/23/09/344402309.db2.gz OWCLEDOVBOCNNJ-SECBINFHSA-N 0 0 196.246 1.721 10 30 ADEERN Cc1[nH]nc(N)c1C#Cc1ccccc1 217533543 344402828 /nfs/dbraw/zinc/40/28/28/344402828.db2.gz SVTKJFAMEAQRED-UHFFFAOYSA-N 0 0 197.241 1.700 10 30 ADEERN C[C@H](C=O)C[C@H]1COC(C)(C)O1 217580393 344403417 /nfs/dbraw/zinc/40/34/17/344403417.db2.gz GNBYJWWFXAOPST-YUMQZZPRSA-N 0 0 172.224 1.363 10 30 ADEERN CC[C@H](C#N)N1CCCO[C@@H](C)C1 217570546 344403502 /nfs/dbraw/zinc/40/35/02/344403502.db2.gz XPKRRCYVFWCIOR-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@H](C#N)CN1CCCO[C@@H](C)C1 217571055 344403560 /nfs/dbraw/zinc/40/35/60/344403560.db2.gz APWKDBSITRTQDF-ZJUUUORDSA-N 0 0 182.267 1.257 10 30 ADEERN C[C@H]1CN([C@H](C)CC#N)CCCO1 217573509 344403591 /nfs/dbraw/zinc/40/35/91/344403591.db2.gz FAEGYSODKYZPNI-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN Cc1c([C@@H]2CO2)ccc2nonc12 217645298 344404164 /nfs/dbraw/zinc/40/41/64/344404164.db2.gz WNHKDSTYKWBMTK-QMMMGPOBSA-N 0 0 176.175 1.603 10 30 ADEERN C#Cc1c(F)c(OC)cc(OC)c1F 217655722 344404225 /nfs/dbraw/zinc/40/42/25/344404225.db2.gz MYFVIVQTNOMFSA-UHFFFAOYSA-N 0 0 198.168 1.963 10 30 ADEERN Cc1c([C@H]2CO2)ccc2nonc12 217645386 344404338 /nfs/dbraw/zinc/40/43/38/344404338.db2.gz WNHKDSTYKWBMTK-MRVPVSSYSA-N 0 0 176.175 1.603 10 30 ADEERN CSCCn1cccc(C#N)c1=O 217628772 344404400 /nfs/dbraw/zinc/40/44/00/344404400.db2.gz XLKSEDMZXUPSSB-UHFFFAOYSA-N 0 0 194.259 1.083 10 30 ADEERN N#C[C@H]1CCCN1C/C=C\Cl 217657324 344404701 /nfs/dbraw/zinc/40/47/01/344404701.db2.gz NQDHSUNMCQRSMP-DLRBJTRDSA-N 0 0 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218635349 344414504 /nfs/dbraw/zinc/41/45/04/344414504.db2.gz MUYWKFAYAZZUBN-UTLUCORTSA-N 0 0 181.235 1.266 10 30 ADEERN CC[C@@H]1CC[C@](C#N)([C@@](C)(O)C=O)C1 218642250 344414512 /nfs/dbraw/zinc/41/45/12/344414512.db2.gz OEGVHCQHPRJPHZ-VWYCJHECSA-N 0 0 195.262 1.656 10 30 ADEERN C[C@@H]1CC[C@@](C#N)([C@@](C)(O)CC=O)C1 218639433 344414526 /nfs/dbraw/zinc/41/45/26/344414526.db2.gz AOOCBQNZKTWZEO-OUAUKWLOSA-N 0 0 195.262 1.656 10 30 ADEERN CC[C@@H]1CC[C@@](C#N)([C@@H](O)C=O)C1 218635807 344414532 /nfs/dbraw/zinc/41/45/32/344414532.db2.gz DYGPWKGQANARTQ-KXUCPTDWSA-N 0 0 181.235 1.266 10 30 ADEERN CC[C@@H]1CCC[C@@](C#N)([C@@H](O)C=O)C1 218635504 344414557 /nfs/dbraw/zinc/41/45/57/344414557.db2.gz YSZZHVNEASGLTP-OUAUKWLOSA-N 0 0 195.262 1.656 10 30 ADEERN CC[C@@H]1CCC[C@](C#N)([C@@H](O)C=O)C1 218635647 344414560 /nfs/dbraw/zinc/41/45/60/344414560.db2.gz YSZZHVNEASGLTP-VWYCJHECSA-N 0 0 195.262 1.656 10 30 ADEERN CC(C)(C)CCN1CCOC[C@@H]1C#N 218660047 344414691 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218707609 344415311 /nfs/dbraw/zinc/41/53/11/344415311.db2.gz KZWYPWCWHQYTQW-NSHDSACASA-N 0 0 192.334 1.688 10 30 ADEERN C=CCc1cc(OC)ccc1CO 218735754 344415664 /nfs/dbraw/zinc/41/56/64/344415664.db2.gz QYOIXJYSWNVADK-UHFFFAOYSA-N 0 0 178.231 1.916 10 30 ADEERN C/C=C/C(=O)c1ccncc1 218741164 344415834 /nfs/dbraw/zinc/41/58/34/344415834.db2.gz FEZMXSBUKACZFP-NSCUHMNNSA-N 0 0 147.177 1.840 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)N(C)[C@H](C)C#N 218784285 344416147 /nfs/dbraw/zinc/41/61/47/344416147.db2.gz NABPTVYZQKMHIS-RNJXMRFFSA-N 0 0 166.224 1.013 10 30 ADEERN C[C@H]1CCCCN1C[C@@](C)(N)C#N 218826565 344416681 /nfs/dbraw/zinc/41/66/81/344416681.db2.gz ZYCIFCXSDQYETB-UWVGGRQHSA-N 0 0 181.283 1.102 10 30 ADEERN C[C@@H]1CCCCN1C[C@@](C)(N)C#N 218826486 344416694 /nfs/dbraw/zinc/41/66/94/344416694.db2.gz ZYCIFCXSDQYETB-ZJUUUORDSA-N 0 0 181.283 1.102 10 30 ADEERN Cc1cocc1CCC=O 218802488 344416910 /nfs/dbraw/zinc/41/69/10/344416910.db2.gz ANHKFPCVBKAMDG-UHFFFAOYSA-N 0 0 138.166 1.720 10 30 ADEERN N#CC(Cl)(C#N)C(Cl)(C#N)C#N 218863388 344417398 /nfs/dbraw/zinc/41/73/98/344417398.db2.gz PFLQSWKQXXAONU-UHFFFAOYSA-N 0 0 199.000 1.036 10 30 ADEERN C=CCNc1nc(C)ncc1C#N 218904194 344417783 /nfs/dbraw/zinc/41/77/83/344417783.db2.gz ITHRVBIYOLYDHM-UHFFFAOYSA-N 0 0 174.207 1.255 10 30 ADEERN C[C@@H]1CCC[C@@H](OC[C@@](C)(N)C#N)C1 218901254 344417842 /nfs/dbraw/zinc/41/78/42/344417842.db2.gz MVKFIEVDSBTPIG-MXWKQRLJSA-N 0 0 196.294 1.823 10 30 ADEERN C=CCNc1ncc(C#N)cc1N 218904414 344417853 /nfs/dbraw/zinc/41/78/53/344417853.db2.gz AGICHBYKIVSCIM-UHFFFAOYSA-N 0 0 174.207 1.133 10 30 ADEERN O=C(/C=C/Cl)C1CCOCC1 218910264 344417944 /nfs/dbraw/zinc/41/79/44/344417944.db2.gz OYBUCWCTEUOIMW-DAFODLJHSA-N 0 0 174.627 1.735 10 30 ADEERN C[C@@H]1CCCC[C@H]1OC[C@@](C)(N)C#N 218915427 344417982 /nfs/dbraw/zinc/41/79/82/344417982.db2.gz AYHVRKRFDGGNNI-MXWKQRLJSA-N 0 0 196.294 1.823 10 30 ADEERN C[C@@H]1CCC[C@H](OC[C@@](C)(N)C#N)C1 218901096 344418140 /nfs/dbraw/zinc/41/81/40/344418140.db2.gz MVKFIEVDSBTPIG-VWYCJHECSA-N 0 0 196.294 1.823 10 30 ADEERN N#Cc1cnc(NC2CC2)c(N)c1 218904304 344418056 /nfs/dbraw/zinc/41/80/56/344418056.db2.gz SSOOUCPSANWSNX-UHFFFAOYSA-N 0 0 174.207 1.110 10 30 ADEERN C[C@@H]1CCCC[C@@H]1OC[C@@](C)(N)C#N 218915274 344418076 /nfs/dbraw/zinc/41/80/76/344418076.db2.gz AYHVRKRFDGGNNI-VWYCJHECSA-N 0 0 196.294 1.823 10 30 ADEERN Cc1ncc(C#N)c(NC2CC2)n1 218904100 344418104 /nfs/dbraw/zinc/41/81/04/344418104.db2.gz LYVULBDZJTZZEU-UHFFFAOYSA-N 0 0 174.207 1.231 10 30 ADEERN CC[C@@H](C)Nc1ncncc1C#N 218923367 344418175 /nfs/dbraw/zinc/41/81/75/344418175.db2.gz QMBFXZJIRHJLEP-SSDOTTSWSA-N 0 0 176.223 1.559 10 30 ADEERN Cc1ncc(C#N)c(NC(C)C)n1 218923855 344418226 /nfs/dbraw/zinc/41/82/26/344418226.db2.gz KQIQHTLYUVRXCO-UHFFFAOYSA-N 0 0 176.223 1.477 10 30 ADEERN CCCCNc1ncncc1C#N 218923159 344418237 /nfs/dbraw/zinc/41/82/37/344418237.db2.gz CULKWNKFOHRNNQ-UHFFFAOYSA-N 0 0 176.223 1.560 10 30 ADEERN CCCNc1ncc(C#N)cc1N 218923948 344418247 /nfs/dbraw/zinc/41/82/47/344418247.db2.gz YJPXXMKOLKDBRL-UHFFFAOYSA-N 0 0 176.223 1.357 10 30 ADEERN CC(C)(C)Nc1ncncc1C#N 218923645 344418262 /nfs/dbraw/zinc/41/82/62/344418262.db2.gz BYAOXELRDUFDJD-UHFFFAOYSA-N 0 0 176.223 1.559 10 30 ADEERN C=CCCO[C@H](C)C(=O)NCC 218919969 344418375 /nfs/dbraw/zinc/41/83/75/344418375.db2.gz FCMIFJSMQXGFAO-MRVPVSSYSA-N 0 0 171.240 1.104 10 30 ADEERN C=CCCO[C@@H](C)C(=O)NCC 218920039 344418383 /nfs/dbraw/zinc/41/83/83/344418383.db2.gz FCMIFJSMQXGFAO-QMMMGPOBSA-N 0 0 171.240 1.104 10 30 ADEERN CCCNc1nc(C)ncc1C#N 218923761 344418411 /nfs/dbraw/zinc/41/84/11/344418411.db2.gz SJSJRRPPQBAPBF-UHFFFAOYSA-N 0 0 176.223 1.479 10 30 ADEERN CC(C)Nc1ncc(C#N)cc1N 218924030 344418467 /nfs/dbraw/zinc/41/84/67/344418467.db2.gz PUFIKCJFLVAVIE-UHFFFAOYSA-N 0 0 176.223 1.356 10 30 ADEERN CC[C@H](C)Nc1ncncc1C#N 218923457 344418508 /nfs/dbraw/zinc/41/85/08/344418508.db2.gz QMBFXZJIRHJLEP-ZETCQYMHSA-N 0 0 176.223 1.559 10 30 ADEERN N#Cc1cnc(C2CC2)nc1Cl 218967725 344418626 /nfs/dbraw/zinc/41/86/26/344418626.db2.gz PRQFQRFVTPAUSY-UHFFFAOYSA-N 0 0 179.610 1.879 10 30 ADEERN c1ccc2c(c1)C[C@@]1(CO2)CO1 219016500 344419000 /nfs/dbraw/zinc/41/90/00/344419000.db2.gz KGDVCASAZWCCSI-SNVBAGLBSA-N 0 0 162.188 1.391 10 30 ADEERN C[C@@](N)(C#N)CCC(F)(F)F 219043443 344419062 /nfs/dbraw/zinc/41/90/62/344419062.db2.gz RPSCIRSLUANCGF-YFKPBYRVSA-N 0 0 166.146 1.570 10 30 ADEERN c1ccc2c(c1)C[C@]1(CO2)CO1 219016575 344419112 /nfs/dbraw/zinc/41/91/12/344419112.db2.gz KGDVCASAZWCCSI-JTQLQIEISA-N 0 0 162.188 1.391 10 30 ADEERN C[C@](N)(C#N)CCC(F)(F)F 219043371 344419205 /nfs/dbraw/zinc/41/92/05/344419205.db2.gz RPSCIRSLUANCGF-RXMQYKEDSA-N 0 0 166.146 1.570 10 30 ADEERN Cc1cc2c(=O)n(CC=O)ccc2o1 218994501 344419245 /nfs/dbraw/zinc/41/92/45/344419245.db2.gz JAHAGDMAYRAOIY-UHFFFAOYSA-N 0 0 191.186 1.102 10 30 ADEERN N#Cc1cnc(N)c(C(F)(F)F)c1 219006185 344419293 /nfs/dbraw/zinc/41/92/93/344419293.db2.gz RLLGWFRXMYGTII-UHFFFAOYSA-N 0 0 187.124 1.554 10 30 ADEERN O=C(/C=C/[N+](=O)[O-])c1ccccc1 219037100 344419295 /nfs/dbraw/zinc/41/92/95/344419295.db2.gz DWKWYVVFAUENKO-VOTSOKGWSA-N 0 0 177.159 1.660 10 30 ADEERN C=CCOCC1(COCC=C)C=C1 219048119 344419712 /nfs/dbraw/zinc/41/97/12/344419712.db2.gz LIYFLQHZJMJWPB-UHFFFAOYSA-N 0 0 180.247 1.948 10 30 ADEERN COc1ccc2c(N)c(C#N)[nH]c2c1 219094905 344420143 /nfs/dbraw/zinc/42/01/43/344420143.db2.gz CXTZJPJWLBKGEM-UHFFFAOYSA-N 0 0 187.202 1.630 10 30 ADEERN C[C@](N)(C#N)CC1CCC1 219169236 344420483 /nfs/dbraw/zinc/42/04/83/344420483.db2.gz SGWOMUBOGXONEC-MRVPVSSYSA-N 0 0 138.214 1.418 10 30 ADEERN C[C@@](N)(C#N)CC1CCC1 219169317 344420500 /nfs/dbraw/zinc/42/05/00/344420500.db2.gz SGWOMUBOGXONEC-QMMMGPOBSA-N 0 0 138.214 1.418 10 30 ADEERN Cc1cc(C)nc(CS)n1 219148539 344420599 /nfs/dbraw/zinc/42/05/99/344420599.db2.gz AVUBAFODYPSEGE-UHFFFAOYSA-N 0 0 154.238 1.523 10 30 ADEERN C[C@](N)(C#N)C1CCC1 219146021 344420650 /nfs/dbraw/zinc/42/06/50/344420650.db2.gz QNTDNXIFQZUIMP-ZETCQYMHSA-N 0 0 124.187 1.027 10 30 ADEERN N#C[C@H](N)CC1CCCC1 219169476 344420664 /nfs/dbraw/zinc/42/06/64/344420664.db2.gz RNMLIDWDQAVCEM-MRVPVSSYSA-N 0 0 138.214 1.418 10 30 ADEERN CN[C@@H](C#N)CN1C[C@@H](C)C[C@@H](C)C1 219177098 344420821 /nfs/dbraw/zinc/42/08/21/344420821.db2.gz VWZUPGVYJIFYQM-AXFHLTTASA-N 0 0 195.310 1.076 10 30 ADEERN CC#CC(=O)Nc1ccccc1N 219187066 344420902 /nfs/dbraw/zinc/42/09/02/344420902.db2.gz CRZWNFFUWZAVMJ-UHFFFAOYSA-N 0 0 174.203 1.231 10 30 ADEERN FC1(F)CCC2(CC1)CO2 219179859 344420977 /nfs/dbraw/zinc/42/09/77/344420977.db2.gz VINRUNPQHUYDTJ-UHFFFAOYSA-N 0 0 148.152 1.965 10 30 ADEERN CC(NO)=C1C=CC(Cl)=CC1=O 219185902 344421034 /nfs/dbraw/zinc/42/10/34/344421034.db2.gz FGHIAYIUXCOEGA-ALCCZGGFSA-N 0 0 185.610 1.501 10 30 ADEERN C[C@@H]1CCC[C@@H](C)N1C[C@@H](N)C#N 219192065 344421082 /nfs/dbraw/zinc/42/10/82/344421082.db2.gz LEYOFPIXFOTQTI-BBBLOLIVSA-N 0 0 181.283 1.100 10 30 ADEERN C[C@@H]1CCC[C@@H](N(C)C[C@@H](N)C#N)C1 219238800 344421467 /nfs/dbraw/zinc/42/14/67/344421467.db2.gz SVDLCWSERNIMGR-OUAUKWLOSA-N 0 0 195.310 1.348 10 30 ADEERN C[C@@H]1CCC[C@H](N(C)C[C@@H](N)C#N)C1 219238680 344421497 /nfs/dbraw/zinc/42/14/97/344421497.db2.gz SVDLCWSERNIMGR-VWYCJHECSA-N 0 0 195.310 1.348 10 30 ADEERN C[C@@](N)(C#N)CC1CCCC1 219217001 344421534 /nfs/dbraw/zinc/42/15/34/344421534.db2.gz JBLWBAAADASJMO-VIFPVBQESA-N 0 0 152.241 1.808 10 30 ADEERN C[C@](N)(C#N)CC1CCCC1 219216928 344421587 /nfs/dbraw/zinc/42/15/87/344421587.db2.gz JBLWBAAADASJMO-SECBINFHSA-N 0 0 152.241 1.808 10 30 ADEERN C=CCn1cc(C(C)=O)cn1 219206278 344421598 /nfs/dbraw/zinc/42/15/98/344421598.db2.gz DKNMLEMSAHYSGX-UHFFFAOYSA-N 0 0 150.181 1.272 10 30 ADEERN N#Cc1cncnc1N1CCCCC1 219296100 344422141 /nfs/dbraw/zinc/42/21/41/344422141.db2.gz BYXYCGPFPUHBHQ-UHFFFAOYSA-N 0 0 188.234 1.339 10 30 ADEERN Cc1ncc(C#N)c(NCC(C)C)n1 219314552 344422394 /nfs/dbraw/zinc/42/23/94/344422394.db2.gz GTMWLHFQLFBAPA-UHFFFAOYSA-N 0 0 190.250 1.725 10 30 ADEERN CCN(CC)c1ncc(C#N)cc1N 219314903 344422404 /nfs/dbraw/zinc/42/24/04/344422404.db2.gz ABFFIGGOGCHOPX-UHFFFAOYSA-N 0 0 190.250 1.382 10 30 ADEERN CC[C@@H](C)Nc1ncc(C#N)cc1N 219314834 344422466 /nfs/dbraw/zinc/42/24/66/344422466.db2.gz IHHXBFGTGYOFDN-SSDOTTSWSA-N 0 0 190.250 1.746 10 30 ADEERN C=CC(=O)c1ccc(OC(C)=O)cc1 219322450 344422486 /nfs/dbraw/zinc/42/24/86/344422486.db2.gz MDFRJGKOUKDJNJ-UHFFFAOYSA-N 0 0 190.198 1.981 10 30 ADEERN CCN(CC)c1nc(C)ncc1C#N 219314665 344422587 /nfs/dbraw/zinc/42/25/87/344422587.db2.gz HLCPRWCIUKYNEA-UHFFFAOYSA-N 0 0 190.250 1.503 10 30 ADEERN C#CCOc1cc(C)cc(O)c1 219367385 344422942 /nfs/dbraw/zinc/42/29/42/344422942.db2.gz IPNIITPKOKONTR-UHFFFAOYSA-N 0 0 162.188 1.713 10 30 ADEERN O=CCc1cc(F)c2c(c1)COC2=O 219393705 344423602 /nfs/dbraw/zinc/42/36/02/344423602.db2.gz SVQCHTMMQMAIHO-UHFFFAOYSA-N 0 0 194.161 1.238 10 30 ADEERN CN[C@H](C#N)c1cc(F)ccc1OC 219425578 344423729 /nfs/dbraw/zinc/42/37/29/344423729.db2.gz IFTGWCFXTDENSV-SECBINFHSA-N 0 0 194.209 1.618 10 30 ADEERN CN[C@@H](C#N)c1cc(F)ccc1OC 219425509 344423829 /nfs/dbraw/zinc/42/38/29/344423829.db2.gz IFTGWCFXTDENSV-VIFPVBQESA-N 0 0 194.209 1.618 10 30 ADEERN CCSC[C@@H](C)NCC#N 219460712 344424087 /nfs/dbraw/zinc/42/40/87/344424087.db2.gz WZKSWHGEMYYLHG-SSDOTTSWSA-N 0 0 158.270 1.241 10 30 ADEERN CCSC[C@H](C)NCC#N 219460790 344424263 /nfs/dbraw/zinc/42/42/63/344424263.db2.gz WZKSWHGEMYYLHG-ZETCQYMHSA-N 0 0 158.270 1.241 10 30 ADEERN C[C@H](C#N)C[NH2+]CC1(C)CCC1 219492475 344424550 /nfs/dbraw/zinc/42/45/50/344424550.db2.gz ZIZVNPSPYRWPSD-SECBINFHSA-N 0 0 166.268 1.926 10 30 ADEERN C[C@@H]([NH3+])C1(C#N)CCCC1 219495932 344424654 /nfs/dbraw/zinc/42/46/54/344424654.db2.gz MYUKXURMOXLBDR-SSDOTTSWSA-N 0 0 138.214 1.418 10 30 ADEERN COc1ccc([C@@H]2CO2)c(F)c1C#N 219563770 344425094 /nfs/dbraw/zinc/42/50/94/344425094.db2.gz ZKHQXZLPMXDKIM-VIFPVBQESA-N 0 0 193.177 1.777 10 30 ADEERN CC1(C)C[C@@H]1CS 219540574 344425113 /nfs/dbraw/zinc/42/51/13/344425113.db2.gz NNQMKYJRSLXDHH-RXMQYKEDSA-N 0 0 116.229 1.962 10 30 ADEERN C[C@@H]1C[C@@H]1CS 219551670 344425124 /nfs/dbraw/zinc/42/51/24/344425124.db2.gz VKVZPSYNELCALU-RFZPGFLSSA-N 0 0 102.202 1.572 10 30 ADEERN C[C@H]1C[C@H]1CS 219551882 344425126 /nfs/dbraw/zinc/42/51/26/344425126.db2.gz VKVZPSYNELCALU-WHFBIAKZSA-N 0 0 102.202 1.572 10 30 ADEERN C[C@H]1C[C@@H]1CS 219551754 344425140 /nfs/dbraw/zinc/42/51/40/344425140.db2.gz VKVZPSYNELCALU-CRCLSJGQSA-N 0 0 102.202 1.572 10 30 ADEERN C=C[C@@H](C)NOCC 219532424 344425146 /nfs/dbraw/zinc/42/51/46/344425146.db2.gz UFIDEDQWMHEIHZ-ZCFIWIBFSA-N 0 0 115.176 1.102 10 30 ADEERN CC1(C)C[C@H]1CS 219540646 344425152 /nfs/dbraw/zinc/42/51/52/344425152.db2.gz NNQMKYJRSLXDHH-YFKPBYRVSA-N 0 0 116.229 1.962 10 30 ADEERN CC[C@H](C(OC)OC)[C@@H]1CO1 219552487 344425159 /nfs/dbraw/zinc/42/51/59/344425159.db2.gz LNFNRAVHFFYAFP-BQBZGAKWSA-N 0 0 160.213 1.030 10 30 ADEERN C[C@@H]1C[C@H]1CS 219551822 344425178 /nfs/dbraw/zinc/42/51/78/344425178.db2.gz VKVZPSYNELCALU-UHNVWZDZSA-N 0 0 102.202 1.572 10 30 ADEERN C=C[C@H](C)NOCC 219532495 344425179 /nfs/dbraw/zinc/42/51/79/344425179.db2.gz UFIDEDQWMHEIHZ-LURJTMIESA-N 0 0 115.176 1.102 10 30 ADEERN C#Cc1ccc(C)cc1C=O 219535171 344425215 /nfs/dbraw/zinc/42/52/15/344425215.db2.gz KRPSZFFYGLMWNC-UHFFFAOYSA-N 0 0 144.173 1.789 10 30 ADEERN COc1ccc([C@H]2CO2)c(F)c1C#N 219563856 344425224 /nfs/dbraw/zinc/42/52/24/344425224.db2.gz ZKHQXZLPMXDKIM-SECBINFHSA-N 0 0 193.177 1.777 10 30 ADEERN COc1ccc([N+](=O)[O-])c(F)c1C#N 219587182 344425581 /nfs/dbraw/zinc/42/55/81/344425581.db2.gz IJKOYATTYJWCBC-UHFFFAOYSA-N 0 0 196.137 1.614 10 30 ADEERN N#CC1(N2CCCCCC2)CC1 219579603 344425700 /nfs/dbraw/zinc/42/57/00/344425700.db2.gz UIADVGDTEJRCQT-UHFFFAOYSA-N 0 0 164.252 1.919 10 30 ADEERN C#Cc1ccc(CCC(=O)OC)cn1 219620770 344426393 /nfs/dbraw/zinc/42/63/93/344426393.db2.gz OAUIZEXOAKEVLK-UHFFFAOYSA-N 0 0 189.214 1.169 10 30 ADEERN C/C(=N\F)N(F)F 219680697 344427129 /nfs/dbraw/zinc/42/71/29/344427129.db2.gz MVSVFFKZRVHWHY-QHHAFSJGSA-N 0 0 112.054 1.360 10 30 ADEERN CN[C@@](C)(C#N)CN1C[C@@H](C)[C@@H](C)C1 219720175 344427359 /nfs/dbraw/zinc/42/73/59/344427359.db2.gz HPWRVHRNTWMUHE-AXFHLTTASA-N 0 0 195.310 1.076 10 30 ADEERN CSCC/C=C/C(C)=O 219718351 344427587 /nfs/dbraw/zinc/42/75/87/344427587.db2.gz TYQWEPMTMKVXJK-HWKANZROSA-N 0 0 144.239 1.885 10 30 ADEERN CC[C@H]1CCC[C@@H](C=O)O1 219812929 344428247 /nfs/dbraw/zinc/42/82/47/344428247.db2.gz ZDUBFTNAQGCWRS-YUMQZZPRSA-N 0 0 142.198 1.533 10 30 ADEERN CC[C@H]1CCC[C@H](C=O)O1 219812797 344428265 /nfs/dbraw/zinc/42/82/65/344428265.db2.gz ZDUBFTNAQGCWRS-JGVFFNPUSA-N 0 0 142.198 1.533 10 30 ADEERN CC[C@@H]1CCC[C@@H](C=O)O1 219812855 344428284 /nfs/dbraw/zinc/42/82/84/344428284.db2.gz ZDUBFTNAQGCWRS-SFYZADRCSA-N 0 0 142.198 1.533 10 30 ADEERN COc1cc(C#N)cc(O)c1OC 219821290 344428361 /nfs/dbraw/zinc/42/83/61/344428361.db2.gz VXFKMXLHIHDARC-UHFFFAOYSA-N 0 0 179.175 1.281 10 30 ADEERN CCOC(=O)/C=C/[C@@H](CC)[C@@H]1CO1 219868918 344428678 /nfs/dbraw/zinc/42/86/78/344428678.db2.gz ADPAVECYEYFWDT-RKWMXMRGSA-N 0 0 184.235 1.531 10 30 ADEERN C[C@H](O)C#Cc1ccc(C=O)s1 219874076 344428786 /nfs/dbraw/zinc/42/87/86/344428786.db2.gz MJPRMQOGLIGGFL-ZETCQYMHSA-N 0 0 180.228 1.293 10 30 ADEERN C[C@@H](O)C#Cc1ccc(C=O)s1 219874120 344428909 /nfs/dbraw/zinc/42/89/09/344428909.db2.gz MJPRMQOGLIGGFL-SSDOTTSWSA-N 0 0 180.228 1.293 10 30 ADEERN CCOC(=O)/C=C/[C@@H](C(C)C)[C@@H]1CO1 219868858 344428966 /nfs/dbraw/zinc/42/89/66/344428966.db2.gz IXLGKAVVLVJCFT-QEBMPYFUSA-N 0 0 198.262 1.777 10 30 ADEERN C=CCOc1cc(CO)cc(OC)c1 219940610 344429298 /nfs/dbraw/zinc/42/92/98/344429298.db2.gz MPYKINZGLLFJMH-UHFFFAOYSA-N 0 0 194.230 1.752 10 30 ADEERN C=C(C)C[C@H](O)[C@@H]1C[C@@H]1C 219909236 344429501 /nfs/dbraw/zinc/42/95/01/344429501.db2.gz MCRRQRYFMOPSCK-YIZRAAEISA-N 0 0 140.226 1.970 10 30 ADEERN C=C(C)C[C@H](O)[C@H]1C[C@@H]1C 219909277 344429531 /nfs/dbraw/zinc/42/95/31/344429531.db2.gz MCRRQRYFMOPSCK-CIUDSAMLSA-N 0 0 140.226 1.970 10 30 ADEERN C=CCCn1nnc2cc(C#N)ccc21 219968246 344429701 /nfs/dbraw/zinc/42/97/01/344429701.db2.gz LOELVXLKTSCSGN-UHFFFAOYSA-N 0 0 198.229 1.879 10 30 ADEERN N#Cc1cc(CO)ccc1C1CC1 220004139 344429728 /nfs/dbraw/zinc/42/97/28/344429728.db2.gz MAYCIHVISBAPRP-UHFFFAOYSA-N 0 0 173.215 1.928 10 30 ADEERN O=Cc1ccc(C#CCCCO)cc1 219979785 344429870 /nfs/dbraw/zinc/42/98/70/344429870.db2.gz VXLYUJFYUJNPND-UHFFFAOYSA-N 0 0 188.226 1.623 10 30 ADEERN C#CCCC/C=C/C(=O)OC 220036774 344429992 /nfs/dbraw/zinc/42/99/92/344429992.db2.gz KSFJLKQYGPXUIS-BQYQJAHWSA-N 0 0 152.193 1.519 10 30 ADEERN N#Cc1ccc([C@]2(C#N)CCOC2)cc1 220052167 344430258 /nfs/dbraw/zinc/43/02/58/344430258.db2.gz OYJWUBXIWQSUQL-LBPRGKRZSA-N 0 0 198.225 1.740 10 30 ADEERN N#Cc1ccc([C@@]2(C#N)CCOC2)cc1 220052243 344430272 /nfs/dbraw/zinc/43/02/72/344430272.db2.gz OYJWUBXIWQSUQL-GFCCVEGCSA-N 0 0 198.225 1.740 10 30 ADEERN CCc1cc(N)ncc1C#N 220114886 344430640 /nfs/dbraw/zinc/43/06/40/344430640.db2.gz VAKNITPRCBSVLJ-UHFFFAOYSA-N 0 0 147.181 1.098 10 30 ADEERN C#CCC(C)(C)C#C 220163185 344430856 /nfs/dbraw/zinc/43/08/56/344430856.db2.gz QPSYNLCGTBFREI-UHFFFAOYSA-N 0 0 106.168 1.669 10 30 ADEERN CCC[C@@H](C#N)NC(=O)C(C)(C)OC 220206335 344430869 /nfs/dbraw/zinc/43/08/69/344430869.db2.gz ZJNAARUTHLMJIN-QMMMGPOBSA-N 0 0 198.266 1.220 10 30 ADEERN C#Cc1ccc(N)c(C)c1C 220221645 344430909 /nfs/dbraw/zinc/43/09/09/344430909.db2.gz AREUNZKQWMZJKV-UHFFFAOYSA-N 0 0 145.205 1.867 10 30 ADEERN CCC[C@H](C#N)NC(=O)C(C)(C)OC 220206412 344431031 /nfs/dbraw/zinc/43/10/31/344431031.db2.gz ZJNAARUTHLMJIN-MRVPVSSYSA-N 0 0 198.266 1.220 10 30 ADEERN C#Cc1n[nH]c2cc(F)ccc12 220268801 344431505 /nfs/dbraw/zinc/43/15/05/344431505.db2.gz KULUOPHHVAIGQQ-UHFFFAOYSA-N 0 0 160.151 1.683 10 30 ADEERN C#CCN(C=O)[C@H]1CCc2ccccc21 220230589 344431526 /nfs/dbraw/zinc/43/15/26/344431526.db2.gz PETXFKWYHQOVRD-ZDUSSCGKSA-N 0 0 199.253 1.766 10 30 ADEERN C=CCCCN(C)C(=O)[C@@H](C#N)CC 220252812 344431595 /nfs/dbraw/zinc/43/15/95/344431595.db2.gz GSYXFTLIGCVJPL-SNVBAGLBSA-N 0 0 194.278 1.961 10 30 ADEERN COc1c(C)cccc1/C(N)=N/O 220419164 344431971 /nfs/dbraw/zinc/43/19/71/344431971.db2.gz OWMVSNYJHPYZAH-UHFFFAOYSA-N 0 0 180.207 1.098 10 30 ADEERN C/C=C\CO[C@@H](C)C#N 220346169 344432062 /nfs/dbraw/zinc/43/20/62/344432062.db2.gz HMGLOTHUWQIGBN-AVALRIAPSA-N 0 0 125.171 1.491 10 30 ADEERN CC(C)(O)CCCCCC=O 220364532 344432084 /nfs/dbraw/zinc/43/20/84/344432084.db2.gz RZFROLJNGGAIGV-UHFFFAOYSA-N 0 0 158.241 1.907 10 30 ADEERN C/C=C\CO[C@H](C)C#N 220346236 344432147 /nfs/dbraw/zinc/43/21/47/344432147.db2.gz HMGLOTHUWQIGBN-KFOINNEUSA-N 0 0 125.171 1.491 10 30 ADEERN C=C[C@@H](OC(C)=O)[C@@H](C)OC(C)=O 220358834 344432296 /nfs/dbraw/zinc/43/22/96/344432296.db2.gz LVEKHKGUFYMIHQ-HZGVNTEJSA-N 0 0 186.207 1.056 10 30 ADEERN COc1ccc(C(=O)/C=C/CO)cc1 220449764 344432540 /nfs/dbraw/zinc/43/25/40/344432540.db2.gz QSBSPKMIGZTPEE-NSCUHMNNSA-N 0 0 192.214 1.426 10 30 ADEERN CC(C)/C(Cl)=N/OS(C)(=O)=O 220471706 344432706 /nfs/dbraw/zinc/43/27/06/344432706.db2.gz FVQCGSGINJAGOD-ALCCZGGFSA-N 0 0 199.659 1.171 10 30 ADEERN C#Cc1cc(N)cc(OC)c1 220481746 344432800 /nfs/dbraw/zinc/43/28/00/344432800.db2.gz DDEYYCFLUGXOQI-UHFFFAOYSA-N 0 0 147.177 1.259 10 30 ADEERN C=CCNc1nsnc1Cl 220436243 344432850 /nfs/dbraw/zinc/43/28/50/344432850.db2.gz LFBCITMAMJHRDJ-UHFFFAOYSA-N 0 0 175.644 1.789 10 30 ADEERN Nc1nc(CCS)cs1 220512856 344433048 /nfs/dbraw/zinc/43/30/48/344433048.db2.gz QAVLMEVHBVMZFG-UHFFFAOYSA-N 0 0 160.267 1.198 10 30 ADEERN CN(C)NC1=CC(=O)CCC1 220564264 344433261 /nfs/dbraw/zinc/43/32/61/344433261.db2.gz TUCLNGDEWRGEHR-CLFYSBASSA-N 0 0 154.213 1.047 10 30 ADEERN C#C[C@H](NN)c1cccc(Cl)c1C 220626174 344433648 /nfs/dbraw/zinc/43/36/48/344433648.db2.gz FOQZDWWUBORJNB-JTQLQIEISA-N 0 0 194.665 1.786 10 30 ADEERN CC(=O)c1ccccc1C#CCCO 220638255 344433724 /nfs/dbraw/zinc/43/37/24/344433724.db2.gz LUUXUFXNMVOPDK-UHFFFAOYSA-N 0 0 188.226 1.623 10 30 ADEERN C=C(C#CCCC)CCO 220628090 344433753 /nfs/dbraw/zinc/43/37/53/344433753.db2.gz LBQQKDMUDTYWKU-UHFFFAOYSA-N 0 0 138.210 1.729 10 30 ADEERN CC#C[C@H](O)[C@H]1COC(CC)(CC)O1 220695304 344434117 /nfs/dbraw/zinc/43/41/17/344434117.db2.gz DANAZIPKFRWPJC-VHSXEESVSA-N 0 0 198.262 1.302 10 30 ADEERN CC[C@H](C)C[C@@H](N)C#N 220687459 344434217 /nfs/dbraw/zinc/43/42/17/344434217.db2.gz GTOHMLANVAIAPB-NKWVEPMBSA-N 0 0 126.203 1.273 10 30 ADEERN C[C@H](C#N)N[C@@H]1CCCSC1 220700130 344434279 /nfs/dbraw/zinc/43/42/79/344434279.db2.gz ZRUWAHUQQUTCTG-HTQZYQBOSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@@H](C#N)N[C@H]1CCCSC1 220700200 344434304 /nfs/dbraw/zinc/43/43/04/344434304.db2.gz ZRUWAHUQQUTCTG-YUMQZZPRSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@H](C#N)N[C@H]1CCCSC1 220700267 344434339 /nfs/dbraw/zinc/43/43/39/344434339.db2.gz ZRUWAHUQQUTCTG-SFYZADRCSA-N 0 0 170.281 1.384 10 30 ADEERN C#C[C@@H](C(C)C)N1CCC(=O)CC1 220689807 344434368 /nfs/dbraw/zinc/43/43/68/344434368.db2.gz AACSVPNGYKGJAN-NSHDSACASA-N 0 0 179.263 1.309 10 30 ADEERN CC[C@@H](C)C[C@H](N)C#N 220687329 344434398 /nfs/dbraw/zinc/43/43/98/344434398.db2.gz GTOHMLANVAIAPB-RQJHMYQMSA-N 0 0 126.203 1.273 10 30 ADEERN C#C[C@H](C(C)C)N1CCC(=O)CC1 220689751 344434427 /nfs/dbraw/zinc/43/44/27/344434427.db2.gz AACSVPNGYKGJAN-LLVKDONJSA-N 0 0 179.263 1.309 10 30 ADEERN CC[C@@H](C)C[C@@H](N)C#N 220687394 344434436 /nfs/dbraw/zinc/43/44/36/344434436.db2.gz GTOHMLANVAIAPB-RNFRBKRXSA-N 0 0 126.203 1.273 10 30 ADEERN C[C@@H](C#N)N[C@@H]1CCCSC1 220700067 344434485 /nfs/dbraw/zinc/43/44/85/344434485.db2.gz ZRUWAHUQQUTCTG-JGVFFNPUSA-N 0 0 170.281 1.384 10 30 ADEERN CC(C)COC(=O)C(C)(C)C=O 220682127 344434502 /nfs/dbraw/zinc/43/45/02/344434502.db2.gz ITQWWTLAEUILAJ-UHFFFAOYSA-N 0 0 172.224 1.411 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CCCSC1 220710288 344434616 /nfs/dbraw/zinc/43/46/16/344434616.db2.gz WKSGWRGIQCGXRP-RKDXNWHRSA-N 0 0 184.308 1.774 10 30 ADEERN CC[C@@H](C#N)N[C@@H]1CCCSC1 220710224 344434722 /nfs/dbraw/zinc/43/47/22/344434722.db2.gz WKSGWRGIQCGXRP-DTWKUNHWSA-N 0 0 184.308 1.774 10 30 ADEERN C[C@H](C#N)NC1CCSCC1 220721073 344434763 /nfs/dbraw/zinc/43/47/63/344434763.db2.gz XKCQUTZGSCDJCE-SSDOTTSWSA-N 0 0 170.281 1.384 10 30 ADEERN CC[C@@H](C#N)N[C@H]1CCCSC1 220710351 344434845 /nfs/dbraw/zinc/43/48/45/344434845.db2.gz WKSGWRGIQCGXRP-IUCAKERBSA-N 0 0 184.308 1.774 10 30 ADEERN C[C@@H](C#N)NC1CCSCC1 220721014 344435004 /nfs/dbraw/zinc/43/50/04/344435004.db2.gz XKCQUTZGSCDJCE-ZETCQYMHSA-N 0 0 170.281 1.384 10 30 ADEERN CCOC1=CC(=O)C1(C)C 220819154 344435709 /nfs/dbraw/zinc/43/57/09/344435709.db2.gz UYDLDGOLZHPUPI-UHFFFAOYSA-N 0 0 140.182 1.516 10 30 ADEERN N#Cc1cc(CO)cnc1Cl 220828372 344435782 /nfs/dbraw/zinc/43/57/82/344435782.db2.gz RRNCKPNOYWGPBI-UHFFFAOYSA-N 0 0 168.583 1.099 10 30 ADEERN Cc1cncc(CS)c1 220856816 344435877 /nfs/dbraw/zinc/43/58/77/344435877.db2.gz KSYYHCNOTQXSGL-UHFFFAOYSA-N 0 0 139.223 1.820 10 30 ADEERN CCC[C@@H](S)C[C@H](C)O 220907256 344436253 /nfs/dbraw/zinc/43/62/53/344436253.db2.gz SWMAFCJRQBAZLB-NKWVEPMBSA-N 0 0 148.271 1.856 10 30 ADEERN CCC[C@H](S)C[C@@H](C)O 220907112 344436338 /nfs/dbraw/zinc/43/63/38/344436338.db2.gz SWMAFCJRQBAZLB-RQJHMYQMSA-N 0 0 148.271 1.856 10 30 ADEERN C[C@@H](CC#N)N(C)[C@H](C)C#N 220918376 344436368 /nfs/dbraw/zinc/43/63/68/344436368.db2.gz AFBHFOFWERFSDA-JGVFFNPUSA-N 0 0 151.213 1.132 10 30 ADEERN CCC[C@@H](S)C[C@@H](C)O 220907182 344436434 /nfs/dbraw/zinc/43/64/34/344436434.db2.gz SWMAFCJRQBAZLB-RNFRBKRXSA-N 0 0 148.271 1.856 10 30 ADEERN C=C(C)CC[C@H]([NH3+])C(F)F 220938033 344436972 /nfs/dbraw/zinc/43/69/72/344436972.db2.gz WGXGNOOVIUHUJK-LURJTMIESA-N 0 0 149.184 1.935 10 30 ADEERN C=C(C)CC[C@@H]([NH3+])C(F)F 220938086 344437136 /nfs/dbraw/zinc/43/71/36/344437136.db2.gz WGXGNOOVIUHUJK-ZCFIWIBFSA-N 0 0 149.184 1.935 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)N(C)[C@H](C)CC#N 220934386 344437145 /nfs/dbraw/zinc/43/71/45/344437145.db2.gz GNQIKXHRDNJBHK-YIZRAAEISA-N 0 0 180.251 1.403 10 30 ADEERN COCCNc1c(C)cccc1C#N 220980843 344437150 /nfs/dbraw/zinc/43/71/50/344437150.db2.gz PIGMYBZMTMSWEM-UHFFFAOYSA-N 0 0 190.246 1.925 10 30 ADEERN Cc1cccc(C#N)c1NCCO 221015276 344437397 /nfs/dbraw/zinc/43/73/97/344437397.db2.gz MCVXNVQOWBRWOY-UHFFFAOYSA-N 0 0 176.219 1.271 10 30 ADEERN C#CCNc1c(C)cccc1C#N 220997514 344437481 /nfs/dbraw/zinc/43/74/81/344437481.db2.gz MGHSYZMULMQUJL-UHFFFAOYSA-N 0 0 170.215 1.912 10 30 ADEERN Cc1cc(C#N)cc(F)c1C=O 221053134 344437512 /nfs/dbraw/zinc/43/75/12/344437512.db2.gz POCJKMDZBAIXOD-UHFFFAOYSA-N 0 0 163.151 1.818 10 30 ADEERN Cc1cccc(C#N)c1N(C)C 220996564 344437523 /nfs/dbraw/zinc/43/75/23/344437523.db2.gz ZLTSOABDBIXZAR-UHFFFAOYSA-N 0 0 160.220 1.933 10 30 ADEERN Cc1cncc(C#N)c1Cl 221135784 344438022 /nfs/dbraw/zinc/43/80/22/344438022.db2.gz CUZRNLJIWGGECV-UHFFFAOYSA-N 0 0 152.584 1.915 10 30 ADEERN Cc1cccc(C#N)c1OC1COC1 221155905 344438511 /nfs/dbraw/zinc/43/85/11/344438511.db2.gz FCMNHRCNYOMFEW-UHFFFAOYSA-N 0 0 189.214 1.644 10 30 ADEERN Nc1ccc(C#CC2CC2)nc1 221209715 344439475 /nfs/dbraw/zinc/43/94/75/344439475.db2.gz ZGMGKJGWZSAKMN-UHFFFAOYSA-N 0 0 158.204 1.425 10 30 ADEERN C[C@H]1CCCN1[C@H](C)C#N 221232083 344440059 /nfs/dbraw/zinc/44/00/59/344440059.db2.gz GCRZSCIYIXDRRV-JGVFFNPUSA-N 0 0 138.214 1.383 10 30 ADEERN Cc1nn([C@H](C)C#N)c(C)c1C=O 221226147 344440125 /nfs/dbraw/zinc/44/01/25/344440125.db2.gz MHAIQLIKLGZQOB-ZCFIWIBFSA-N 0 0 177.207 1.397 10 30 ADEERN Cc1nn([C@@H](C)C#N)c(C)c1C=O 221226088 344440206 /nfs/dbraw/zinc/44/02/06/344440206.db2.gz MHAIQLIKLGZQOB-LURJTMIESA-N 0 0 177.207 1.397 10 30 ADEERN C[C@@H]1CCN([C@H](C)C#N)C1 221232167 344440360 /nfs/dbraw/zinc/44/03/60/344440360.db2.gz MTNWBZORNZKSQO-HTQZYQBOSA-N 0 0 138.214 1.240 10 30 ADEERN N#Cc1cnn([C@H]2CCSC2)c1 221284507 344441012 /nfs/dbraw/zinc/44/10/12/344441012.db2.gz JGYPUERRHUXGBB-QMMMGPOBSA-N 0 0 179.248 1.433 10 30 ADEERN C[C@H](O)/C=C\C#Cc1ccccc1 221275683 344441073 /nfs/dbraw/zinc/44/10/73/344441073.db2.gz YDRNTNLTAKRHFD-XOIDGJRKSA-N 0 0 172.227 1.975 10 30 ADEERN N#Cc1cnn([C@@H]2CCSC2)c1 221284451 344441111 /nfs/dbraw/zinc/44/11/11/344441111.db2.gz JGYPUERRHUXGBB-MRVPVSSYSA-N 0 0 179.248 1.433 10 30 ADEERN N#Cc1nccn1[C@H]1CCCOC1 221270996 344441161 /nfs/dbraw/zinc/44/11/61/344441161.db2.gz UZWYUXRTQOWNFX-QMMMGPOBSA-N 0 0 177.207 1.106 10 30 ADEERN N#Cc1nccn1[C@@H]1CCCOC1 221270943 344441317 /nfs/dbraw/zinc/44/13/17/344441317.db2.gz UZWYUXRTQOWNFX-MRVPVSSYSA-N 0 0 177.207 1.106 10 30 ADEERN CC[C@@H](C#N)N1CCO[C@@H](C)C1 221319394 344441492 /nfs/dbraw/zinc/44/14/92/344441492.db2.gz OLGFXJRSIPODLS-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@H]1CO[C@H](C)CN1[C@@H](C#N)CC 221321346 344441757 /nfs/dbraw/zinc/44/17/57/344441757.db2.gz OPUODDMUMMNBMV-MXWKQRLJSA-N 0 0 196.294 1.788 10 30 ADEERN CC[C@H](C#N)N1C[C@H](C)O[C@@H](C)C1 221319213 344441829 /nfs/dbraw/zinc/44/18/29/344441829.db2.gz MKZWNUKUGBKQBY-LPEHRKFASA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@H]1COCCN1[C@@H](C#N)CC 221320825 344441830 /nfs/dbraw/zinc/44/18/30/344441830.db2.gz GFBZHJRVZVUEQR-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H]1CN([C@@H](C#N)CC)CCO1 221320416 344441850 /nfs/dbraw/zinc/44/18/50/344441850.db2.gz DILGCWAFJHTWPH-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](C#N)N1CCO[C@@H](C)C1 221319442 344441877 /nfs/dbraw/zinc/44/18/77/344441877.db2.gz OLGFXJRSIPODLS-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@H](C)[C@H]1OCC[C@@H]1C#N 221402577 344442945 /nfs/dbraw/zinc/44/29/45/344442945.db2.gz BWWCXLPZWLWUPC-DJLDLDEBSA-N 0 0 153.225 1.961 10 30 ADEERN C=CC[C@H](O)[C@@H]1C[C@H]1C 221408005 344442973 /nfs/dbraw/zinc/44/29/73/344442973.db2.gz BAZFIYQCBVJTOU-PRJMDXOYSA-N 0 0 126.199 1.579 10 30 ADEERN CC[C@H](C)[C@@H]1OCC[C@@H]1C#N 221402465 344442974 /nfs/dbraw/zinc/44/29/74/344442974.db2.gz BWWCXLPZWLWUPC-YIZRAAEISA-N 0 0 153.225 1.961 10 30 ADEERN CCCC[C@]1(CCC=O)CO1 221505145 344443801 /nfs/dbraw/zinc/44/38/01/344443801.db2.gz BJRFFUDOUVDMJU-VIFPVBQESA-N 0 0 156.225 1.925 10 30 ADEERN C[C@@H](O)C#Cc1ccsc1 221476155 344443862 /nfs/dbraw/zinc/44/38/62/344443862.db2.gz KIRYAWPUPJRXJP-SSDOTTSWSA-N 0 0 152.218 1.480 10 30 ADEERN Cc1cccc(C#N)c1SCCO 221497852 344443903 /nfs/dbraw/zinc/44/39/03/344443903.db2.gz BORBJDJELWTWCT-UHFFFAOYSA-N 0 0 193.271 1.951 10 30 ADEERN CCCC(=O)N[C@H]1CCCC[C@@H]1C#N 221504587 344443908 /nfs/dbraw/zinc/44/39/08/344443908.db2.gz CIFRUWHTQHOCDB-ZJUUUORDSA-N 0 0 194.278 1.985 10 30 ADEERN CSc1c(C)cccc1/C(N)=N/O 221507945 344443969 /nfs/dbraw/zinc/44/39/69/344443969.db2.gz KGBKPVQTYXNOMW-UHFFFAOYSA-N 0 0 196.275 1.811 10 30 ADEERN CCCC(=O)N[C@@H]1CCCC[C@H]1C#N 221504628 344444013 /nfs/dbraw/zinc/44/40/13/344444013.db2.gz CIFRUWHTQHOCDB-VHSXEESVSA-N 0 0 194.278 1.985 10 30 ADEERN C[C@H](O)C#Cc1ccsc1 221476097 344444028 /nfs/dbraw/zinc/44/40/28/344444028.db2.gz KIRYAWPUPJRXJP-ZETCQYMHSA-N 0 0 152.218 1.480 10 30 ADEERN CCCC(=O)N[C@@H]1CCCC[C@@H]1C#N 221504540 344444041 /nfs/dbraw/zinc/44/40/41/344444041.db2.gz CIFRUWHTQHOCDB-NXEZZACHSA-N 0 0 194.278 1.985 10 30 ADEERN C#CC(C)(C)Nc1ccnc(Cl)n1 221507484 344444082 /nfs/dbraw/zinc/44/40/82/344444082.db2.gz LJESPDYHIPKLIA-UHFFFAOYSA-N 0 0 195.653 1.954 10 30 ADEERN Cc1cccc(C#N)c1N1CC(O)C1 221590109 344444470 /nfs/dbraw/zinc/44/44/70/344444470.db2.gz ORDSPQUJSZXGGC-UHFFFAOYSA-N 0 0 188.230 1.048 10 30 ADEERN C=C1CC(C)(CO)C1 221872425 344446540 /nfs/dbraw/zinc/44/65/40/344446540.db2.gz VHWVXFKITKKZGZ-UHFFFAOYSA-N 0 0 112.172 1.335 10 30 ADEERN C=C(C)C(O)=CC(C)=O 221880342 344446605 /nfs/dbraw/zinc/44/66/05/344446605.db2.gz YBJRBTOUVLEOEZ-QPJJXVBHSA-N 0 0 126.155 1.593 10 30 ADEERN CC(=O)SC1CC(CC#N)C1 221882153 344446673 /nfs/dbraw/zinc/44/66/73/344446673.db2.gz ZKFAOIPWHUQJJH-UHFFFAOYSA-N 0 0 169.249 1.958 10 30 ADEERN C#CCOc1ccc(C=O)cc1O 221845147 344446703 /nfs/dbraw/zinc/44/67/03/344446703.db2.gz LZFHHXQZDRUFJL-UHFFFAOYSA-N 0 0 176.171 1.217 10 30 ADEERN CC#C[C@@](O)(CC)C(C)C 221847075 344446706 /nfs/dbraw/zinc/44/67/06/344446706.db2.gz GUOWOQVOPYVGOZ-VIFPVBQESA-N 0 0 140.226 1.807 10 30 ADEERN CC#C[C@](O)(CC)C(C)C 221847027 344446762 /nfs/dbraw/zinc/44/67/62/344446762.db2.gz GUOWOQVOPYVGOZ-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN C=C(C)CONCCC 221927619 344447070 /nfs/dbraw/zinc/44/70/70/344447070.db2.gz ICDURGZXBXKJQL-UHFFFAOYSA-N 0 0 129.203 1.494 10 30 ADEERN CNN=C1CCC(C)CC1 221917484 344447227 /nfs/dbraw/zinc/44/72/27/344447227.db2.gz IAZYYEKOMFWOSJ-UHFFFAOYSA-N 0 0 140.230 1.772 10 30 ADEERN CC[C@@H](CC#N)N1CCO[C@@H](C)C1 221888321 344447273 /nfs/dbraw/zinc/44/72/73/344447273.db2.gz UVMYYDHYCASXCI-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@H](CC#N)N1CCO[C@@H](C)C1 221888376 344447468 /nfs/dbraw/zinc/44/74/68/344447468.db2.gz UVMYYDHYCASXCI-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN C=C(C)CC(=O)Nc1ccccn1 221997285 344447883 /nfs/dbraw/zinc/44/78/83/344447883.db2.gz TYPLAXOZMWZFCR-UHFFFAOYSA-N 0 0 176.219 1.986 10 30 ADEERN CCc1nnc(CS)o1 222014277 344448238 /nfs/dbraw/zinc/44/82/38/344448238.db2.gz XUKNWJCVWOXESL-UHFFFAOYSA-N 0 0 144.199 1.062 10 30 ADEERN C#C[C@H](O)c1ncc(Cl)s1 223148035 344457479 /nfs/dbraw/zinc/45/74/79/344457479.db2.gz BKQLQZGSDXNRJC-BYPYZUCNSA-N 0 0 173.624 1.463 10 30 ADEERN Cc1cnnc(C(C)(C)C#N)c1 222115145 344448907 /nfs/dbraw/zinc/44/89/07/344448907.db2.gz DXDXQVLZEURDHT-UHFFFAOYSA-N 0 0 161.208 1.586 10 30 ADEERN C=C[C@@H]1C[C@@H](C=C)N=N1 222138027 344449114 /nfs/dbraw/zinc/44/91/14/344449114.db2.gz RXJWCPYHYQNSMU-RNFRBKRXSA-N 0 0 122.171 1.952 10 30 ADEERN C#CC[C@](C)(O)C(C)(C)C 222171445 344449504 /nfs/dbraw/zinc/44/95/04/344449504.db2.gz HFTPNQVUAXNPCI-VIFPVBQESA-N 0 0 140.226 1.807 10 30 ADEERN C=C[C@@H]1C[C@H](C=C)N=N1 222137928 344449299 /nfs/dbraw/zinc/44/92/99/344449299.db2.gz RXJWCPYHYQNSMU-KNVOCYPGSA-N 0 0 122.171 1.952 10 30 ADEERN C=C[C@H]1C[C@H](C=C)N=N1 222137974 344449325 /nfs/dbraw/zinc/44/93/25/344449325.db2.gz RXJWCPYHYQNSMU-BQBZGAKWSA-N 0 0 122.171 1.952 10 30 ADEERN CN[C@]1(C#N)C[C@H](C)CC[C@@H]1C 222196049 344449527 /nfs/dbraw/zinc/44/95/27/344449527.db2.gz GAEPXKFWIBECEP-UTLUCORTSA-N 0 0 166.268 1.924 10 30 ADEERN CN[C@]1(C#N)C[C@@H](C)CC[C@@H]1C 222195979 344449537 /nfs/dbraw/zinc/44/95/37/344449537.db2.gz GAEPXKFWIBECEP-GUBZILKMSA-N 0 0 166.268 1.924 10 30 ADEERN C[C@@H]1CC[C@@H](C)[C@@](N)(C#N)C1 222195065 344449544 /nfs/dbraw/zinc/44/95/44/344449544.db2.gz PDNXHJIBUOTWNQ-HLTSFMKQSA-N 0 0 152.241 1.664 10 30 ADEERN CN[C@]1(C#N)CCC[C@H](C)[C@@H]1C 222195711 344449547 /nfs/dbraw/zinc/44/95/47/344449547.db2.gz FHAZMEPQTVFZEC-GUBZILKMSA-N 0 0 166.268 1.924 10 30 ADEERN CN[C@]1(C#N)CC[C@@H](C)C[C@@H]1C 222195819 344449558 /nfs/dbraw/zinc/44/95/58/344449558.db2.gz QIVKIGGSKRLLTP-UTLUCORTSA-N 0 0 166.268 1.924 10 30 ADEERN C[C@H]1C[C@H](C)CC[C@]1(N)C#N 222194955 344449575 /nfs/dbraw/zinc/44/95/75/344449575.db2.gz YRWBIOFNFPYXQH-VGMNWLOBSA-N 0 0 152.241 1.664 10 30 ADEERN C[C@H]1C[C@H](C)CC[C@@]1(N)C#N 222194858 344449607 /nfs/dbraw/zinc/44/96/07/344449607.db2.gz YRWBIOFNFPYXQH-HRDYMLBCSA-N 0 0 152.241 1.664 10 30 ADEERN CCC[C@H](C#N)[C@]1(O)CCO[C@@H](C)C1 222200164 344449669 /nfs/dbraw/zinc/44/96/69/344449669.db2.gz MDLGJTANCQYTNN-AXFHLTTASA-N 0 0 197.278 1.856 10 30 ADEERN CN[C@]1(C#N)CCC[C@@H](C)[C@@H]1C 222195612 344449676 /nfs/dbraw/zinc/44/96/76/344449676.db2.gz FHAZMEPQTVFZEC-UTLUCORTSA-N 0 0 166.268 1.924 10 30 ADEERN C#CC[C@@](C)(O)C(C)(C)C 222171389 344449728 /nfs/dbraw/zinc/44/97/28/344449728.db2.gz HFTPNQVUAXNPCI-SECBINFHSA-N 0 0 140.226 1.807 10 30 ADEERN C[C@H]1CC[C@@H](C)C[C@]1(N)C#N 222195186 344449754 /nfs/dbraw/zinc/44/97/54/344449754.db2.gz PDNXHJIBUOTWNQ-VGMNWLOBSA-N 0 0 152.241 1.664 10 30 ADEERN C[Si](C)(C)c1csc(N)c1C#N 222180486 344449780 /nfs/dbraw/zinc/44/97/80/344449780.db2.gz NPXOAHRADRYYMN-UHFFFAOYSA-N 0 0 196.351 1.747 10 30 ADEERN CN[C@]1(C#N)CC[C@H](C)C[C@@H]1C 222195926 344449884 /nfs/dbraw/zinc/44/98/84/344449884.db2.gz QIVKIGGSKRLLTP-GUBZILKMSA-N 0 0 166.268 1.924 10 30 ADEERN CCC[C@H](C#N)[C@@]1(O)CCO[C@@H](C)C1 222200062 344449891 /nfs/dbraw/zinc/44/98/91/344449891.db2.gz MDLGJTANCQYTNN-HBNTYKKESA-N 0 0 197.278 1.856 10 30 ADEERN C#CCN[C@]1(C#N)C[C@@H](C)CC[C@@H]1C 222220189 344450066 /nfs/dbraw/zinc/45/00/66/344450066.db2.gz ONCFAMUTTAUNHV-SRVKXCTJSA-N 0 0 190.290 1.928 10 30 ADEERN C#CCN[C@]1(C#N)CC[C@H](C)C[C@@H]1C 222220138 344450094 /nfs/dbraw/zinc/45/00/94/344450094.db2.gz OMMCVWLBSWZWBP-SRVKXCTJSA-N 0 0 190.290 1.928 10 30 ADEERN C[C@H]1C[C@H](C)CC[C@@]1(C#N)NCCO 222221437 344450100 /nfs/dbraw/zinc/45/01/00/344450100.db2.gz VVUNTDGMLFJGNQ-VWYCJHECSA-N 0 0 196.294 1.287 10 30 ADEERN C#CCN[C@]1(C#N)CC[C@@H](C)C[C@@H]1C 222220022 344450107 /nfs/dbraw/zinc/45/01/07/344450107.db2.gz OMMCVWLBSWZWBP-WOPDTQHZSA-N 0 0 190.290 1.928 10 30 ADEERN C#CCN[C@]1(C#N)C[C@H](C)CC[C@@H]1C 222220242 344450167 /nfs/dbraw/zinc/45/01/67/344450167.db2.gz ONCFAMUTTAUNHV-WOPDTQHZSA-N 0 0 190.290 1.928 10 30 ADEERN C[C@H]1C[C@H](C)CC[C@]1(C#N)NCCO 222221538 344450466 /nfs/dbraw/zinc/45/04/66/344450466.db2.gz VVUNTDGMLFJGNQ-OUAUKWLOSA-N 0 0 196.294 1.287 10 30 ADEERN Cc1[nH]nc(-c2ccco2)c1C#N 222344698 344451532 /nfs/dbraw/zinc/45/15/32/344451532.db2.gz QKLPURXMGHBKKK-UHFFFAOYSA-N 0 0 173.175 1.850 10 30 ADEERN C[C@H](C(=O)NCC#N)C(C)(C)C 222444404 344452451 /nfs/dbraw/zinc/45/24/51/344452451.db2.gz AXIHOSODSHTRKV-SSDOTTSWSA-N 0 0 168.240 1.308 10 30 ADEERN C[C@@H](C(=O)NCC#N)C(C)(C)C 222444345 344452727 /nfs/dbraw/zinc/45/27/27/344452727.db2.gz AXIHOSODSHTRKV-ZETCQYMHSA-N 0 0 168.240 1.308 10 30 ADEERN C[S@](=O)Cc1cccc(C#N)c1F 222545395 344452791 /nfs/dbraw/zinc/45/27/91/344452791.db2.gz YOWNVNNTGFIRFC-ZDUSSCGKSA-N 0 0 197.234 1.576 10 30 ADEERN C[S@@](=O)Cc1cccc(C#N)c1F 222545328 344453009 /nfs/dbraw/zinc/45/30/09/344453009.db2.gz YOWNVNNTGFIRFC-CYBMUJFWSA-N 0 0 197.234 1.576 10 30 ADEERN C=CC(=O)C(C)(C)F 222516313 344453136 /nfs/dbraw/zinc/45/31/36/344453136.db2.gz SLWPEAGWABMDCC-UHFFFAOYSA-N 0 0 116.135 1.490 10 30 ADEERN CCn1ccc(N=[N+]=[N-])n1 222527778 344453199 /nfs/dbraw/zinc/45/31/99/344453199.db2.gz HJODQJUUZHKIQN-UHFFFAOYSA-N 0 0 137.146 1.845 10 30 ADEERN COc1cc(CC=O)cc2c1OCO2 222557475 344453717 /nfs/dbraw/zinc/45/37/17/344453717.db2.gz MAKOKPOJWCZTQD-UHFFFAOYSA-N 0 0 194.186 1.165 10 30 ADEERN Cc1ccc(C)n1C[C@H]1CO1 222727555 344454128 /nfs/dbraw/zinc/45/41/28/344454128.db2.gz NTOFLNMWJBYBLE-VIFPVBQESA-N 0 0 151.209 1.504 10 30 ADEERN O=CCOC(=O)c1cccc(Cl)c1 222803653 344454157 /nfs/dbraw/zinc/45/41/57/344454157.db2.gz VZEDGRXUZSRQKM-UHFFFAOYSA-N 0 0 198.605 1.696 10 30 ADEERN Cc1ccccc1C(=O)OCC=O 222803568 344454453 /nfs/dbraw/zinc/45/44/53/344454453.db2.gz LKZCRPJYZSDMOY-UHFFFAOYSA-N 0 0 178.187 1.351 10 30 ADEERN COc1cccc(C(=O)OCC=O)c1 222804165 344454500 /nfs/dbraw/zinc/45/45/00/344454500.db2.gz IBVHFOMUBSKKHV-UHFFFAOYSA-N 0 0 194.186 1.051 10 30 ADEERN Cc1cccc(C(=O)OCC=O)c1 222803482 344454587 /nfs/dbraw/zinc/45/45/87/344454587.db2.gz WDMAWUMUCLXRLW-UHFFFAOYSA-N 0 0 178.187 1.351 10 30 ADEERN O=C[C@]1(c2ccccn2)NC=CS1 222888915 344455189 /nfs/dbraw/zinc/45/51/89/344455189.db2.gz DCLROMADWDZHSN-VIFPVBQESA-N 0 0 192.243 1.241 10 30 ADEERN O=C[C@@]1(c2ccccn2)NC=CS1 222888857 344455206 /nfs/dbraw/zinc/45/52/06/344455206.db2.gz DCLROMADWDZHSN-SECBINFHSA-N 0 0 192.243 1.241 10 30 ADEERN Cc1cnn(CC[NH2+][C@@H](C)CC#N)c1 223031152 344455898 /nfs/dbraw/zinc/45/58/98/344455898.db2.gz JXOYZZMGWNWXRU-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN c1ccc2c(c1)COC[C@]21CO1 223020803 344455941 /nfs/dbraw/zinc/45/59/41/344455941.db2.gz BZLBPVCLDAPOFF-JTQLQIEISA-N 0 0 162.188 1.442 10 30 ADEERN Cc1cnn(CC[NH2+][C@H](C)CC#N)c1 223031199 344456225 /nfs/dbraw/zinc/45/62/25/344456225.db2.gz JXOYZZMGWNWXRU-SNVBAGLBSA-N 0 0 192.266 1.083 10 30 ADEERN c1ccc2c(c1)COC[C@@]21CO1 223020745 344456244 /nfs/dbraw/zinc/45/62/44/344456244.db2.gz BZLBPVCLDAPOFF-SNVBAGLBSA-N 0 0 162.188 1.442 10 30 ADEERN C1CC1CC[C@@H]1CO1 223135732 344457303 /nfs/dbraw/zinc/45/73/03/344457303.db2.gz KILGRRVMDLCEQN-SSDOTTSWSA-N 0 0 112.172 1.575 10 30 ADEERN C=CC[C@@H](O)[C@H](O)Cc1ccccc1 223123864 344457335 /nfs/dbraw/zinc/45/73/35/344457335.db2.gz XSUFBHYBMJONAO-VXGBXAGGSA-N 0 0 192.258 1.527 10 30 ADEERN C#C[C@@H](O)c1ncc(Cl)s1 223147979 344457359 /nfs/dbraw/zinc/45/73/59/344457359.db2.gz BKQLQZGSDXNRJC-SCSAIBSYSA-N 0 0 173.624 1.463 10 30 ADEERN C#CCC[C@@H]1CC[C@@H](O)[C@@H]1C 224989199 344475568 /nfs/dbraw/zinc/47/55/68/344475568.db2.gz AWBIYNYORLGBOH-OPRDCNLKSA-N 0 0 152.237 1.807 10 30 ADEERN Cc1cccc(O[C@@H](C)C=O)c1 223178884 344458090 /nfs/dbraw/zinc/45/80/90/344458090.db2.gz QQCPSUVXJYXWGW-VIFPVBQESA-N 0 0 164.204 1.961 10 30 ADEERN CC[C@H](CC#N)N1C[C@@H](C)OC[C@@H]1C 223209960 344458111 /nfs/dbraw/zinc/45/81/11/344458111.db2.gz MUVZOWOWBRGTHE-HBNTYKKESA-N 0 0 196.294 1.788 10 30 ADEERN Cc1cccc(O[C@H](C)C=O)c1 223204743 344458269 /nfs/dbraw/zinc/45/82/69/344458269.db2.gz QQCPSUVXJYXWGW-SECBINFHSA-N 0 0 164.204 1.961 10 30 ADEERN CCOC(=O)c1cc(C)c(C#N)cn1 223328400 344459296 /nfs/dbraw/zinc/45/92/96/344459296.db2.gz NIQTYBCYMYVNEF-UHFFFAOYSA-N 0 0 190.202 1.438 10 30 ADEERN Cc1c(C#N)ccnc1F 223343885 344459835 /nfs/dbraw/zinc/45/98/35/344459835.db2.gz UOXORNUGYHYEPD-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN C=C1CCN(C(=O)[C@H](C)OC)CC1 223343972 344459966 /nfs/dbraw/zinc/45/99/66/344459966.db2.gz HEMFUWHEINYKKX-VIFPVBQESA-N 0 0 183.251 1.200 10 30 ADEERN O=CC[C@H](O)c1ncc(Cl)s1 223378047 344460217 /nfs/dbraw/zinc/46/02/17/344460217.db2.gz RIUNOWWENUIWJK-BYPYZUCNSA-N 0 0 191.639 1.419 10 30 ADEERN O=CC[C@@H](O)c1ncc(Cl)s1 223377991 344460286 /nfs/dbraw/zinc/46/02/86/344460286.db2.gz RIUNOWWENUIWJK-SCSAIBSYSA-N 0 0 191.639 1.419 10 30 ADEERN CC(=O)c1ccc(N)cc1C#N 223350272 344460294 /nfs/dbraw/zinc/46/02/94/344460294.db2.gz KHXPZWDHAWLSAW-UHFFFAOYSA-N 0 0 160.176 1.343 10 30 ADEERN C=C1CCN(C(=O)[C@@H](C)OC)CC1 223344029 344460314 /nfs/dbraw/zinc/46/03/14/344460314.db2.gz HEMFUWHEINYKKX-SECBINFHSA-N 0 0 183.251 1.200 10 30 ADEERN COC(=O)/C=C/c1ccc(C#N)o1 223454396 344460388 /nfs/dbraw/zinc/46/03/88/344460388.db2.gz ZAKBYFVHRDNKSN-SNAWJCMRSA-N 0 0 177.159 1.337 10 30 ADEERN C#C[C@@H](O)[C@H]1CCc2ccccc2C1 223707935 344461955 /nfs/dbraw/zinc/46/19/55/344461955.db2.gz QRBAHJCCDDZWOK-QWHCGFSZSA-N 0 0 186.254 1.786 10 30 ADEERN CSc1csc(C#N)n1 223678489 344461998 /nfs/dbraw/zinc/46/19/98/344461998.db2.gz NKNVFUBZXPFBEM-UHFFFAOYSA-N 0 0 156.235 1.737 10 30 ADEERN C#C[C@H](O)[C@@H]1CCc2ccccc2C1 223707879 344462076 /nfs/dbraw/zinc/46/20/76/344462076.db2.gz QRBAHJCCDDZWOK-OLZOCXBDSA-N 0 0 186.254 1.786 10 30 ADEERN C#C[C@@H](O)[C@@H]1CCc2ccccc2C1 223707817 344462150 /nfs/dbraw/zinc/46/21/50/344462150.db2.gz QRBAHJCCDDZWOK-CHWSQXEVSA-N 0 0 186.254 1.786 10 30 ADEERN C#C[C@H](O)[C@H]1CCc2ccccc2C1 223707988 344462166 /nfs/dbraw/zinc/46/21/66/344462166.db2.gz QRBAHJCCDDZWOK-STQMWFEESA-N 0 0 186.254 1.786 10 30 ADEERN Cc1ccc([C@@H](O)C=O)cc1F 223732513 344462227 /nfs/dbraw/zinc/46/22/27/344462227.db2.gz LRWZDHYIBMAUOW-VIFPVBQESA-N 0 0 168.167 1.366 10 30 ADEERN N#C[C@H](C=S)C1CC1 223724701 344462298 /nfs/dbraw/zinc/46/22/98/344462298.db2.gz FWRAHSFDXYSOKG-ZCFIWIBFSA-N 0 0 125.196 1.536 10 30 ADEERN Cc1ccc([C@H](O)C=O)cc1F 223732570 344462311 /nfs/dbraw/zinc/46/23/11/344462311.db2.gz LRWZDHYIBMAUOW-SECBINFHSA-N 0 0 168.167 1.366 10 30 ADEERN Cc1ccc([C@](C)(O)C=O)cc1F 223732974 344462342 /nfs/dbraw/zinc/46/23/42/344462342.db2.gz MABQUMJUTYXVLS-SNVBAGLBSA-N 0 0 182.194 1.541 10 30 ADEERN N#C[C@@H](C=S)C1CC1 223724750 344462689 /nfs/dbraw/zinc/46/26/89/344462689.db2.gz FWRAHSFDXYSOKG-LURJTMIESA-N 0 0 125.196 1.536 10 30 ADEERN Cc1ccc([C@@](C)(O)C=O)cc1F 223732920 344462831 /nfs/dbraw/zinc/46/28/31/344462831.db2.gz MABQUMJUTYXVLS-JTQLQIEISA-N 0 0 182.194 1.541 10 30 ADEERN COc1ncc(C#N)c2c1CCCC2 223765071 344463312 /nfs/dbraw/zinc/46/33/12/344463312.db2.gz ZRUCRXLARSVUIX-UHFFFAOYSA-N 0 0 188.230 1.841 10 30 ADEERN CC=CC(=O)[C@@H]1COC(=O)N1C(C)C 223767360 344463342 /nfs/dbraw/zinc/46/33/42/344463342.db2.gz OUALYNREYGXYFG-ZJELKQJVSA-N 0 0 197.234 1.361 10 30 ADEERN CCCCCC[C@H](O)C#CC(=O)OC 223826467 344463518 /nfs/dbraw/zinc/46/35/18/344463518.db2.gz VMQIEKMBSZDSPR-JTQLQIEISA-N 0 0 198.262 1.494 10 30 ADEERN C=CCCC(=O)NCC1CC1 223798955 344463733 /nfs/dbraw/zinc/46/37/33/344463733.db2.gz FMQLWFUQCSJHTF-UHFFFAOYSA-N 0 0 153.225 1.479 10 30 ADEERN N#C[C@@H]1CCc2ncsc21 223933156 344464170 /nfs/dbraw/zinc/46/41/70/344464170.db2.gz HDIKLSNWVKUMEC-YFKPBYRVSA-N 0 0 150.206 1.696 10 30 ADEERN N#C[C@H]1CCc2ncsc21 223933212 344464322 /nfs/dbraw/zinc/46/43/22/344464322.db2.gz HDIKLSNWVKUMEC-RXMQYKEDSA-N 0 0 150.206 1.696 10 30 ADEERN N#C[C@H]1CCOc2ncsc21 223930135 344464381 /nfs/dbraw/zinc/46/43/81/344464381.db2.gz SKKZGICIXBHKKO-RXMQYKEDSA-N 0 0 166.205 1.533 10 30 ADEERN N#C[C@@H]1CCc2nc(N)sc21 223951509 344464705 /nfs/dbraw/zinc/46/47/05/344464705.db2.gz XOCZYLIPROJGMT-BYPYZUCNSA-N 0 0 165.221 1.279 10 30 ADEERN N#C[C@H]1CCc2nc(N)sc21 223951459 344464997 /nfs/dbraw/zinc/46/49/97/344464997.db2.gz XOCZYLIPROJGMT-SCSAIBSYSA-N 0 0 165.221 1.279 10 30 ADEERN COC(C)(C)C(=O)NCCCCC#N 224028544 344465315 /nfs/dbraw/zinc/46/53/15/344465315.db2.gz KZEZCVXMFJXRMX-UHFFFAOYSA-N 0 0 198.266 1.221 10 30 ADEERN C=CCCCC(F)(F)CO 224006863 344465424 /nfs/dbraw/zinc/46/54/24/344465424.db2.gz AWLOBNXKHUYTAQ-UHFFFAOYSA-N 0 0 150.168 1.970 10 30 ADEERN C=C(C)CN(CC)C(=O)C(C)(C)OC 224007260 344465458 /nfs/dbraw/zinc/46/54/58/344465458.db2.gz WMOIPGOEAVGSOD-UHFFFAOYSA-N 0 0 199.294 1.836 10 30 ADEERN COC12CCC(C=O)(CC1)CC2 224093322 344465767 /nfs/dbraw/zinc/46/57/67/344465767.db2.gz JBSFNPNKGCJDGO-UHFFFAOYSA-N 0 0 168.236 1.925 10 30 ADEERN COC(C)(C)C(=O)N(C)C[C@@H](C)C#N 224045781 344466010 /nfs/dbraw/zinc/46/60/10/344466010.db2.gz VTPLZRBZFVALJU-QMMMGPOBSA-N 0 0 198.266 1.029 10 30 ADEERN COC(C)(C)C(=O)N(C)C[C@H](C)C#N 224045834 344466036 /nfs/dbraw/zinc/46/60/36/344466036.db2.gz VTPLZRBZFVALJU-MRVPVSSYSA-N 0 0 198.266 1.029 10 30 ADEERN Cc1cc(C(=O)N(C)O)ccc1F 224110990 344466371 /nfs/dbraw/zinc/46/63/71/344466371.db2.gz HHRZJPBWNDKAPB-UHFFFAOYSA-N 0 0 183.182 1.595 10 30 ADEERN CC(C)(C)C(=O)NC1(C#N)CC1 224154032 344466613 /nfs/dbraw/zinc/46/66/13/344466613.db2.gz OEYFQRSBZVZEEI-UHFFFAOYSA-N 0 0 166.224 1.205 10 30 ADEERN O=C1CCC=C1c1cnccn1 224258051 344467504 /nfs/dbraw/zinc/46/75/04/344467504.db2.gz YUICXDMFKPWWAR-UHFFFAOYSA-N 0 0 160.176 1.223 10 30 ADEERN N#CCc1cccc(Cl)c1N 224280118 344467882 /nfs/dbraw/zinc/46/78/82/344467882.db2.gz GGYRPHFCEHDPAQ-UHFFFAOYSA-N 0 0 166.611 1.988 10 30 ADEERN Cn1cc(C(F)(F)F)nc1C#N 224331670 344468087 /nfs/dbraw/zinc/46/80/87/344468087.db2.gz WUIVMYNQIINYBH-UHFFFAOYSA-N 0 0 175.113 1.311 10 30 ADEERN N#CCc1cc([N+](=O)[O-])ccc1N 224281019 344468106 /nfs/dbraw/zinc/46/81/06/344468106.db2.gz MZXOHKNHGDPPRO-UHFFFAOYSA-N 0 0 177.163 1.243 10 30 ADEERN CC(C)(C#N)Cn1cc(N)cn1 224404907 344468308 /nfs/dbraw/zinc/46/83/08/344468308.db2.gz BPPHWDVMVFZZIV-UHFFFAOYSA-N 0 0 164.212 1.015 10 30 ADEERN Cc1c(N)cnn1CC(C)(C)C#N 224402948 344468476 /nfs/dbraw/zinc/46/84/76/344468476.db2.gz HWXRLDVYSJMSOX-UHFFFAOYSA-N 0 0 178.239 1.324 10 30 ADEERN C#Cc1ccc(O)c(F)c1 224382565 344468658 /nfs/dbraw/zinc/46/86/58/344468658.db2.gz XQQDAJUKOVTXRT-UHFFFAOYSA-N 0 0 136.125 1.513 10 30 ADEERN CO[C@@H]1CCC[C@@H]1N[C@@H](C)C#N 224444290 344469003 /nfs/dbraw/zinc/46/90/03/344469003.db2.gz ZEUXEMLIJOMLNW-XHNCKOQMSA-N 0 0 168.240 1.056 10 30 ADEERN CC1(C)O[C@@H](CC=O)C(C)(C)O1 224444428 344469062 /nfs/dbraw/zinc/46/90/62/344469062.db2.gz GFWDVTFGUKCMGC-ZETCQYMHSA-N 0 0 172.224 1.506 10 30 ADEERN CO[C@@H]1CCC[C@H]1N[C@@H](C)C#N 224444336 344469262 /nfs/dbraw/zinc/46/92/62/344469262.db2.gz ZEUXEMLIJOMLNW-DJLDLDEBSA-N 0 0 168.240 1.056 10 30 ADEERN CC#CCNc1ncnc(C)c1F 224472235 344469760 /nfs/dbraw/zinc/46/97/60/344469760.db2.gz UNVYTCGLFLZZOW-UHFFFAOYSA-N 0 0 179.198 1.359 10 30 ADEERN Cc1cc([N+](=O)[O-])c(C)nc1CC#N 224538511 344470381 /nfs/dbraw/zinc/47/03/81/344470381.db2.gz KKDNZPAMTOIEMY-UHFFFAOYSA-N 0 0 191.190 1.673 10 30 ADEERN C#C[C@@H](O)c1ccnc(C)c1 224551968 344470502 /nfs/dbraw/zinc/47/05/02/344470502.db2.gz VOKFTKUFSPSSJG-SECBINFHSA-N 0 0 147.177 1.057 10 30 ADEERN N#Cc1cccc(C[NH3+])c1Cl 224627888 344470752 /nfs/dbraw/zinc/47/07/52/344470752.db2.gz IDGFAFHWGOCKOW-UHFFFAOYSA-N 0 0 166.611 1.670 10 30 ADEERN N#C[C@@H]([C@@H]1CCSC1)N1CCCC1 224645462 344471412 /nfs/dbraw/zinc/47/14/12/344471412.db2.gz YKKMAAUCHPNFTP-ZJUUUORDSA-N 0 0 196.319 1.727 10 30 ADEERN N#C[C@H]([C@@H]1CCSC1)N1CCCC1 224645500 344471491 /nfs/dbraw/zinc/47/14/91/344471491.db2.gz YKKMAAUCHPNFTP-NXEZZACHSA-N 0 0 196.319 1.727 10 30 ADEERN N#C[C@H]([C@H]1CCSC1)N1CCCC1 224645576 344471556 /nfs/dbraw/zinc/47/15/56/344471556.db2.gz YKKMAAUCHPNFTP-VHSXEESVSA-N 0 0 196.319 1.727 10 30 ADEERN N#C[C@@H]([C@H]1CCSC1)N1CCCC1 224645539 344471580 /nfs/dbraw/zinc/47/15/80/344471580.db2.gz YKKMAAUCHPNFTP-UWVGGRQHSA-N 0 0 196.319 1.727 10 30 ADEERN CC(=O)/C=C/[C@@H]1CCSC1 224688637 344471949 /nfs/dbraw/zinc/47/19/49/344471949.db2.gz NBUOZLDBUBKQBD-UFUPEUMYSA-N 0 0 156.250 1.885 10 30 ADEERN O=C1C=CO[C@H]([C@@H]2CCSC2)C1 224687392 344471995 /nfs/dbraw/zinc/47/19/95/344471995.db2.gz CTSDPJGTSHHNSH-APPZFPTMSA-N 0 0 184.260 1.611 10 30 ADEERN O=C1C=CO[C@H]([C@H]2CCSC2)C1 224687477 344472003 /nfs/dbraw/zinc/47/20/03/344472003.db2.gz CTSDPJGTSHHNSH-CBAPKCEASA-N 0 0 184.260 1.611 10 30 ADEERN O=C1C=Cc2occc2C1 224657613 344472107 /nfs/dbraw/zinc/47/21/07/344472107.db2.gz IGAVAKXIAMQOGQ-UHFFFAOYSA-N 0 0 134.134 1.418 10 30 ADEERN CC(=O)/C=C/[C@H]1CCSC1 224688681 344472166 /nfs/dbraw/zinc/47/21/66/344472166.db2.gz NBUOZLDBUBKQBD-SGJFDWMWSA-N 0 0 156.250 1.885 10 30 ADEERN O=C1C=CO[C@@H]([C@@H]2CCSC2)C1 224687340 344472169 /nfs/dbraw/zinc/47/21/69/344472169.db2.gz CTSDPJGTSHHNSH-VXNVDRBHSA-N 0 0 184.260 1.611 10 30 ADEERN O=C1C=CO[C@@H]([C@H]2CCSC2)C1 224687433 344472177 /nfs/dbraw/zinc/47/21/77/344472177.db2.gz CTSDPJGTSHHNSH-IONNQARKSA-N 0 0 184.260 1.611 10 30 ADEERN N#CC[C@@H](O)[C@@H]1CCSC1 224714825 344472422 /nfs/dbraw/zinc/47/24/22/344472422.db2.gz OWRJLCJRKZTQDD-RNFRBKRXSA-N 0 0 157.238 1.014 10 30 ADEERN N#CC1([C@@H](O)[C@@H]2CCSC2)CCC1 224716758 344472500 /nfs/dbraw/zinc/47/25/00/344472500.db2.gz VAKQYYDBZBVAJD-BDAKNGLRSA-N 0 0 197.303 1.794 10 30 ADEERN N#CC[C@H](O)[C@H]1CCSC1 224714958 344472666 /nfs/dbraw/zinc/47/26/66/344472666.db2.gz OWRJLCJRKZTQDD-BQBZGAKWSA-N 0 0 157.238 1.014 10 30 ADEERN CN[C@H](C#N)CN1CCC[C@@H](C)[C@@H]1C 224727184 344472690 /nfs/dbraw/zinc/47/26/90/344472690.db2.gz VZPWLBBRSYCXJY-OUAUKWLOSA-N 0 0 195.310 1.218 10 30 ADEERN N#CC1([C@H](O)[C@H]2CCSC2)CCC1 224716903 344472706 /nfs/dbraw/zinc/47/27/06/344472706.db2.gz VAKQYYDBZBVAJD-DTWKUNHWSA-N 0 0 197.303 1.794 10 30 ADEERN N#CC1([C@H](O)[C@@H]2CCSC2)CCC1 224716805 344472768 /nfs/dbraw/zinc/47/27/68/344472768.db2.gz VAKQYYDBZBVAJD-RKDXNWHRSA-N 0 0 197.303 1.794 10 30 ADEERN N#CC[C@@H](O)[C@H]1CCSC1 224714909 344472775 /nfs/dbraw/zinc/47/27/75/344472775.db2.gz OWRJLCJRKZTQDD-NKWVEPMBSA-N 0 0 157.238 1.014 10 30 ADEERN N#CC1([C@@H](O)[C@H]2CCSC2)CCC1 224716853 344472782 /nfs/dbraw/zinc/47/27/82/344472782.db2.gz VAKQYYDBZBVAJD-IUCAKERBSA-N 0 0 197.303 1.794 10 30 ADEERN N#CC[C@H](O)[C@@H]1CCSC1 224714868 344472790 /nfs/dbraw/zinc/47/27/90/344472790.db2.gz OWRJLCJRKZTQDD-RQJHMYQMSA-N 0 0 157.238 1.014 10 30 ADEERN C=CCNC(=O)c1cc(O)ccc1O 224748940 344472931 /nfs/dbraw/zinc/47/29/31/344472931.db2.gz UFJSFIWWBUWSPQ-UHFFFAOYSA-N 0 0 193.202 1.014 10 30 ADEERN COc1ccc(N)c(OCC#N)c1 224807020 344473563 /nfs/dbraw/zinc/47/35/63/344473563.db2.gz YWWAGEANPONIHP-UHFFFAOYSA-N 0 0 178.191 1.180 10 30 ADEERN CCc1coc(CC#N)n1 224776476 344473627 /nfs/dbraw/zinc/47/36/27/344473627.db2.gz IJXCDGRGKALKOU-UHFFFAOYSA-N 0 0 136.154 1.303 10 30 ADEERN C[C@H]1CN([C@H](C)CC#N)CCO1 224812375 344473735 /nfs/dbraw/zinc/47/37/35/344473735.db2.gz JLSTUQGRIPHFKO-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN Fc1cncc(CS)c1 224892284 344474149 /nfs/dbraw/zinc/47/41/49/344474149.db2.gz DJVKJPDEDKAESU-UHFFFAOYSA-N 0 0 143.186 1.651 10 30 ADEERN CC(=O)[C@@H]1CCCCN1[C@@H](C)C#N 224875770 344474225 /nfs/dbraw/zinc/47/42/25/344474225.db2.gz QHTKFWAFLLFLHU-WPRPVWTQSA-N 0 0 180.251 1.342 10 30 ADEERN CC(=O)[C@@H]1CCCN([C@@H](C)C#N)C1 224869865 344474321 /nfs/dbraw/zinc/47/43/21/344474321.db2.gz OOAMYCPWKQBQEG-WCBMZHEXSA-N 0 0 180.251 1.199 10 30 ADEERN O=C1C[C@H](c2ccccc2)CN1O 224931745 344474545 /nfs/dbraw/zinc/47/45/45/344474545.db2.gz WJFYROOCDNTZEN-VIFPVBQESA-N 0 0 177.203 1.392 10 30 ADEERN O=C1C[C@@H](c2ccccc2)CN1O 224931708 344474573 /nfs/dbraw/zinc/47/45/73/344474573.db2.gz WJFYROOCDNTZEN-SECBINFHSA-N 0 0 177.203 1.392 10 30 ADEERN C/C=C/C(=O)[C@@H]1CCCOC1 225041564 344475651 /nfs/dbraw/zinc/47/56/51/344475651.db2.gz JZRFFUIRRGHUKZ-BYDTYLDUSA-N 0 0 154.209 1.558 10 30 ADEERN C/C=C/C(=O)[C@H]1CCCOC1 225041606 344475820 /nfs/dbraw/zinc/47/58/20/344475820.db2.gz JZRFFUIRRGHUKZ-KHVHVRLGSA-N 0 0 154.209 1.558 10 30 ADEERN C(#CC1CC1)c1cn[nH]c1 225089393 344476422 /nfs/dbraw/zinc/47/64/22/344476422.db2.gz QWQBMACNXZFQJC-UHFFFAOYSA-N 0 0 132.166 1.171 10 30 ADEERN COc1ccc(C)c(C#N)c1OC 225108439 344476769 /nfs/dbraw/zinc/47/67/69/344476769.db2.gz XIXRDZWGRWAZMP-UHFFFAOYSA-N 0 0 177.203 1.884 10 30 ADEERN Cc1nccc(C#N)c1Cl 225137161 344476888 /nfs/dbraw/zinc/47/68/88/344476888.db2.gz ZLBQLZXEONXEJQ-UHFFFAOYSA-N 0 0 152.584 1.915 10 30 ADEERN C[C@H]1[C@H](C)CC[C@H]1N[C@H](C)C#N 225107914 344476958 /nfs/dbraw/zinc/47/69/58/344476958.db2.gz UQQNPOVKZUZYKZ-DOLQZWNJSA-N 0 0 166.268 1.923 10 30 ADEERN Cc1cccc(CO)c1C#N 225152577 344477475 /nfs/dbraw/zinc/47/74/75/344477475.db2.gz NQIFUJCHWAUTCO-UHFFFAOYSA-N 0 0 147.177 1.359 10 30 ADEERN C[C@@]1(CCC#N)C=CC(=O)O1 225239819 344478422 /nfs/dbraw/zinc/47/84/22/344478422.db2.gz SLICMUFCXRDYNI-MRVPVSSYSA-N 0 0 151.165 1.162 10 30 ADEERN C[C@]1(CCC#N)C=CC(=O)O1 225239782 344478548 /nfs/dbraw/zinc/47/85/48/344478548.db2.gz SLICMUFCXRDYNI-QMMMGPOBSA-N 0 0 151.165 1.162 10 30 ADEERN CC(C)/C=C/C(=O)[C@@]1(C)CO1 225243142 344478968 /nfs/dbraw/zinc/47/89/68/344478968.db2.gz XOWCPYNDSJXFOQ-XNPJLODASA-N 0 0 154.209 1.557 10 30 ADEERN CC(C)/C=C/C(=O)[C@]1(C)CO1 225243073 344479038 /nfs/dbraw/zinc/47/90/38/344479038.db2.gz XOWCPYNDSJXFOQ-MOVJSRMASA-N 0 0 154.209 1.557 10 30 ADEERN CCCc1noc(CSCC#N)n1 225262919 344479138 /nfs/dbraw/zinc/47/91/38/344479138.db2.gz UHRZFPLUYQEPCG-UHFFFAOYSA-N 0 0 197.263 1.779 10 30 ADEERN CO[C@H]1CN(CCC#N)CC[C@H]1C 225246636 344479216 /nfs/dbraw/zinc/47/92/16/344479216.db2.gz UNGRNICDNUDHMJ-ZJUUUORDSA-N 0 0 182.267 1.257 10 30 ADEERN N#Cc1ccc2c(ccn2CCO)c1 225289819 344479455 /nfs/dbraw/zinc/47/94/55/344479455.db2.gz UIXCDIIJPNPERP-UHFFFAOYSA-N 0 0 186.214 1.505 10 30 ADEERN C[C@H]1CC[C@@H](C)N1C(=O)CS 225281207 344479472 /nfs/dbraw/zinc/47/94/72/344479472.db2.gz HJUHNSVYIWFYBP-KNVOCYPGSA-N 0 0 173.281 1.316 10 30 ADEERN C[C@H]1CC[C@H](C)N1C(=O)CS 225281235 344479503 /nfs/dbraw/zinc/47/95/03/344479503.db2.gz HJUHNSVYIWFYBP-BQBZGAKWSA-N 0 0 173.281 1.316 10 30 ADEERN C[C@@H]1CC[C@@H](C)N1C(=O)CS 225281263 344479602 /nfs/dbraw/zinc/47/96/02/344479602.db2.gz HJUHNSVYIWFYBP-RNFRBKRXSA-N 0 0 173.281 1.316 10 30 ADEERN CC(=O)O/C=C1/CCCCC1=O 225296989 344479662 /nfs/dbraw/zinc/47/96/62/344479662.db2.gz RVHQUQJRQQOOOD-VURMDHGXSA-N 0 0 168.192 1.577 10 30 ADEERN N#Cc1ccc2cccnc2c1O 225351219 344479960 /nfs/dbraw/zinc/47/99/60/344479960.db2.gz OKQNNAYOYGZMKR-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN CC[C@@H](C#N)CC(=O)OC 225396701 344480856 /nfs/dbraw/zinc/48/08/56/344480856.db2.gz NGNRQBRSYZDCPO-ZCFIWIBFSA-N 0 0 141.170 1.099 10 30 ADEERN CC1(C)N=C2C(=[N+]1[O-])CCC/C2=N\O 225397511 344480894 /nfs/dbraw/zinc/48/08/94/344480894.db2.gz RIPABADFINPMPD-IZZDOVSWSA-O 0 0 196.230 1.034 10 30 ADEERN CC[C@H](C#N)CC(=O)OC 225396664 344480974 /nfs/dbraw/zinc/48/09/74/344480974.db2.gz NGNRQBRSYZDCPO-LURJTMIESA-N 0 0 141.170 1.099 10 30 ADEERN CC#CCOCC(F)(F)F 225410184 344481204 /nfs/dbraw/zinc/48/12/04/344481204.db2.gz DYAQEWIEZXSVJL-UHFFFAOYSA-N 0 0 152.115 1.589 10 30 ADEERN C=C[C@H](C)c1noc(C)n1 225608794 344483339 /nfs/dbraw/zinc/48/33/39/344483339.db2.gz NRFZTHGPEIJVBT-YFKPBYRVSA-N 0 0 138.170 1.668 10 30 ADEERN C=C[C@@H](C)c1noc(C)n1 225608825 344483569 /nfs/dbraw/zinc/48/35/69/344483569.db2.gz NRFZTHGPEIJVBT-RXMQYKEDSA-N 0 0 138.170 1.668 10 30 ADEERN C/C=C(\OC(C)=O)C(=O)CC 225686097 344484278 /nfs/dbraw/zinc/48/42/78/344484278.db2.gz CHNJTPHZSREPHG-YVMONPNESA-N 0 0 156.181 1.432 10 30 ADEERN COC(C)(C)/C=C(/C)C(C)=O 225684071 344484616 /nfs/dbraw/zinc/48/46/16/344484616.db2.gz KRQCVGCSASDQIZ-SREVYHEPSA-N 0 0 156.225 1.947 10 30 ADEERN C[C@H]1C[C@H](C)CCN1CC#N 225719082 344485393 /nfs/dbraw/zinc/48/53/93/344485393.db2.gz VMLBHKCMIYLZMO-BDAKNGLRSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@H]1CCN(CC#N)[C@@H](C)C1 225719112 344485433 /nfs/dbraw/zinc/48/54/33/344485433.db2.gz VMLBHKCMIYLZMO-IUCAKERBSA-N 0 0 152.241 1.630 10 30 ADEERN C[C@H]1C[C@H](C)CCN1C[C@@](C)(N)C#N 225764662 344486446 /nfs/dbraw/zinc/48/64/46/344486446.db2.gz CLFHBUFDCIFJLE-VWYCJHECSA-N 0 0 195.310 1.348 10 30 ADEERN C[C@@H](O)C1CC[NH+](CCCC#N)CC1 225791544 344486926 /nfs/dbraw/zinc/48/69/26/344486926.db2.gz YBTMIQRHKYTYHI-SNVBAGLBSA-N 0 0 196.294 1.383 10 30 ADEERN C=CC(=O)c1ccc(OC)nc1 225771523 344486946 /nfs/dbraw/zinc/48/69/46/344486946.db2.gz IKRQLFNYHGGQPC-UHFFFAOYSA-N 0 0 163.176 1.459 10 30 ADEERN C[C@H](O)C1CC[NH+](CCCC#N)CC1 225791562 344487129 /nfs/dbraw/zinc/48/71/29/344487129.db2.gz YBTMIQRHKYTYHI-JTQLQIEISA-N 0 0 196.294 1.383 10 30 ADEERN C#CCSc1ccc(Cl)nn1 225817141 344488059 /nfs/dbraw/zinc/48/80/59/344488059.db2.gz CUZSGWIOEFNXIP-UHFFFAOYSA-N 0 0 184.651 1.855 10 30 ADEERN Cc1cc(CNCC#N)sn1 225817313 344488120 /nfs/dbraw/zinc/48/81/20/344488120.db2.gz CZVBCXPEFOGRGE-UHFFFAOYSA-N 0 0 167.237 1.065 10 30 ADEERN C=CCSC[C@@H](COC)OC 225825345 344488210 /nfs/dbraw/zinc/48/82/10/344488210.db2.gz YTZBVGALHCAKPG-MRVPVSSYSA-N 0 0 176.281 1.567 10 30 ADEERN C=CCSC[C@H](COC)OC 225825324 344488472 /nfs/dbraw/zinc/48/84/72/344488472.db2.gz YTZBVGALHCAKPG-QMMMGPOBSA-N 0 0 176.281 1.567 10 30 ADEERN Cc1coc(SCCC#N)n1 225919889 344489669 /nfs/dbraw/zinc/48/96/69/344489669.db2.gz NQQRKPLKSLDQFN-UHFFFAOYSA-N 0 0 168.221 1.989 10 30 ADEERN C#C[C@@H]1CCCN(C(=O)OC)C1 226087189 344491915 /nfs/dbraw/zinc/49/19/15/344491915.db2.gz DVTDIUFDUZKWTP-MRVPVSSYSA-N 0 0 167.208 1.098 10 30 ADEERN CO[C@H](C)/C=C(/C)C(C)=O 226122760 344492649 /nfs/dbraw/zinc/49/26/49/344492649.db2.gz KIFBWPKHCHYBNE-KXTMECRCSA-N 0 0 142.198 1.557 10 30 ADEERN C=CCCCn1cccc(C#N)c1=O 226150046 344493013 /nfs/dbraw/zinc/49/30/13/344493013.db2.gz ASCXZUKOJPQFJG-UHFFFAOYSA-N 0 0 188.230 1.686 10 30 ADEERN CCC[C@H](C)CN1CCO[C@@H](C#N)C1 226160827 344493205 /nfs/dbraw/zinc/49/32/05/344493205.db2.gz LVHUUOSJENDKFF-QWRGUYRKSA-N 0 0 196.294 1.647 10 30 ADEERN CCC[C@@H](C)CN1CCO[C@@H](C#N)C1 226160818 344493240 /nfs/dbraw/zinc/49/32/40/344493240.db2.gz LVHUUOSJENDKFF-MNOVXSKESA-N 0 0 196.294 1.647 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 226178843 344493675 /nfs/dbraw/zinc/49/36/75/344493675.db2.gz PLZBGPZLMAHTMQ-RKDXNWHRSA-N 0 0 183.251 1.358 10 30 ADEERN CC(C)(C)C[C@@H]1CNC[C@@H](C#N)O1 226180972 344493764 /nfs/dbraw/zinc/49/37/64/344493764.db2.gz RXVSSROYCDVARP-RKDXNWHRSA-N 0 0 182.267 1.303 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 226178852 344493793 /nfs/dbraw/zinc/49/37/93/344493793.db2.gz PLZBGPZLMAHTMQ-DTWKUNHWSA-N 0 0 183.251 1.358 10 30 ADEERN CC(C)(C)C[C@@H]1CNC[C@H](C#N)O1 226180987 344493811 /nfs/dbraw/zinc/49/38/11/344493811.db2.gz RXVSSROYCDVARP-BDAKNGLRSA-N 0 0 182.267 1.303 10 30 ADEERN CC(C)(C)C[C@H]1CNC[C@H](C#N)O1 226180996 344493850 /nfs/dbraw/zinc/49/38/50/344493850.db2.gz RXVSSROYCDVARP-IUCAKERBSA-N 0 0 182.267 1.303 10 30 ADEERN CC(C)(C)C[C@H]1CNC[C@@H](C#N)O1 226180979 344493866 /nfs/dbraw/zinc/49/38/66/344493866.db2.gz RXVSSROYCDVARP-DTWKUNHWSA-N 0 0 182.267 1.303 10 30 ADEERN COc1nccc(C#N)c1Cl 226195220 344494563 /nfs/dbraw/zinc/49/45/63/344494563.db2.gz PJYIWCYNPFBMMI-UHFFFAOYSA-N 0 0 168.583 1.615 10 30 ADEERN C=CCc1ncccc1OC 226191851 344494669 /nfs/dbraw/zinc/49/46/69/344494669.db2.gz YPXHYHIVJXNVLE-UHFFFAOYSA-N 0 0 149.193 1.819 10 30 ADEERN Cc1nn(C)cc1N[C@@H](C)CC#N 226230344 344495673 /nfs/dbraw/zinc/49/56/73/344495673.db2.gz 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/nfs/dbraw/zinc/50/78/35/344507835.db2.gz QOKYVTVGSPUCBA-IONNQARKSA-N 0 0 176.219 1.655 10 30 ADEERN CC[C@H](C)N[C@]1(C#N)CCO[C@@H](C)C1 226610471 344508191 /nfs/dbraw/zinc/50/81/91/344508191.db2.gz PPNQLZPMWTVBBE-GARJFASQSA-N 0 0 196.294 1.836 10 30 ADEERN CC[C@H](C)N[C@@]1(C#N)CCO[C@@H](C)C1 226610459 344508281 /nfs/dbraw/zinc/50/82/81/344508281.db2.gz PPNQLZPMWTVBBE-DCAQKATOSA-N 0 0 196.294 1.836 10 30 ADEERN C[C@@H]1CCC[C@@](O)(CN[C@H](C)C#N)C1 226621029 344508467 /nfs/dbraw/zinc/50/84/67/344508467.db2.gz MTMKKYZJDUYKGF-MXWKQRLJSA-N 0 0 196.294 1.429 10 30 ADEERN C[C@@H]1CCC[C@](O)(CN[C@H](C)C#N)C1 226621021 344508660 /nfs/dbraw/zinc/50/86/60/344508660.db2.gz MTMKKYZJDUYKGF-GMTAPVOTSA-N 0 0 196.294 1.429 10 30 ADEERN C#CCCNC(=O)c1cnc(C)s1 226638496 344509118 /nfs/dbraw/zinc/50/91/18/344509118.db2.gz YLOTTYZQJMNGAR-UHFFFAOYSA-N 0 0 194.259 1.205 10 30 ADEERN C#CCCNc1cncc(Cl)n1 226641018 344509166 /nfs/dbraw/zinc/50/91/66/344509166.db2.gz IEQDJJCBRVAXHR-UHFFFAOYSA-N 0 0 181.626 1.565 10 30 ADEERN C#CCCNc1cc(Cl)nc(C)n1 226640989 344509323 /nfs/dbraw/zinc/50/93/23/344509323.db2.gz YWLICQHQOXTTQI-UHFFFAOYSA-N 0 0 195.653 1.874 10 30 ADEERN C#CCCNc1ncnc(C)c1F 226641030 344509563 /nfs/dbraw/zinc/50/95/63/344509563.db2.gz GLPRQEITZNUGBU-UHFFFAOYSA-N 0 0 179.198 1.359 10 30 ADEERN C[C@H](C#N)CN1C[C@H](C)S[C@@H](C)C1 226669793 344509651 /nfs/dbraw/zinc/50/96/51/344509651.db2.gz ANJZMJXVXYSTLS-UTLUCORTSA-N 0 0 198.335 1.972 10 30 ADEERN C#CCCNc1cccc(F)n1 226641065 344509701 /nfs/dbraw/zinc/50/97/01/344509701.db2.gz AQICHBWTTVTGSM-UHFFFAOYSA-N 0 0 164.183 1.656 10 30 ADEERN C=C(C[N@H+]1CCC[C@H](C)[C@@H]1C)C(=O)[O-] 226663585 344509717 /nfs/dbraw/zinc/50/97/17/344509717.db2.gz NKLCVHNOZUYHQT-WPRPVWTQSA-N 0 0 197.278 1.748 10 30 ADEERN C[C@H](C#N)CN1C[C@H](C)S[C@H](C)C1 226669789 344509776 /nfs/dbraw/zinc/50/97/76/344509776.db2.gz ANJZMJXVXYSTLS-BBBLOLIVSA-N 0 0 198.335 1.972 10 30 ADEERN C=C(C[N@H+]1CCC[C@@H](C)[C@@H]1C)C(=O)[O-] 226663581 344509793 /nfs/dbraw/zinc/50/97/93/344509793.db2.gz NKLCVHNOZUYHQT-SCZZXKLOSA-N 0 0 197.278 1.748 10 30 ADEERN CC(C)(NCC#N)C1CC1 226671251 344509969 /nfs/dbraw/zinc/50/99/69/344509969.db2.gz LRPAGUMVYDNOIY-UHFFFAOYSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H]1CCC[C@](CO)(N[C@H](C)C#N)C1 226677115 344509987 /nfs/dbraw/zinc/50/99/87/344509987.db2.gz RPXAZPOROLEEDS-MXWKQRLJSA-N 0 0 196.294 1.429 10 30 ADEERN C#CCNC(=O)[C@H]1CCCCC1(C)C 226696502 344510398 /nfs/dbraw/zinc/51/03/98/344510398.db2.gz ZDLPRLDOZIUCHM-SNVBAGLBSA-N 0 0 193.290 1.952 10 30 ADEERN CCC(C#N)C(=O)[C@H]1OCC[C@@H]1C 226717302 344510801 /nfs/dbraw/zinc/51/08/01/344510801.db2.gz SDIOTVXVTWYNQF-XKSSXDPKSA-N 0 0 181.235 1.530 10 30 ADEERN CCC(C#N)C(=O)[C@@H]1OCC[C@@H]1C 226717290 344510809 /nfs/dbraw/zinc/51/08/09/344510809.db2.gz SDIOTVXVTWYNQF-QXFUBDJGSA-N 0 0 181.235 1.530 10 30 ADEERN C[C@H]1CCO[C@@H]1C(=O)[C@H](C)C#N 226717274 344510823 /nfs/dbraw/zinc/51/08/23/344510823.db2.gz QFVBEHLFYYSJLX-OOZYFLPDSA-N 0 0 167.208 1.140 10 30 ADEERN C#CCC(=O)[C@@H]1CNc2ccccc21 226731019 344511224 /nfs/dbraw/zinc/51/12/24/344511224.db2.gz LZGGBKODKYTYII-SNVBAGLBSA-N 0 0 185.226 1.788 10 30 ADEERN C[C@@H]1CCCCCN1C[C@@H](N)C#N 226739674 344511288 /nfs/dbraw/zinc/51/12/88/344511288.db2.gz MHHPAAVMZHMLRZ-ZJUUUORDSA-N 0 0 181.283 1.102 10 30 ADEERN C[C@@H]1O[C@H](C)[C@@H](C(=O)CC#N)[C@@H]1C 226739022 344511304 /nfs/dbraw/zinc/51/13/04/344511304.db2.gz DUVZSQSJAAQRTC-JIOCBJNQSA-N 0 0 181.235 1.529 10 30 ADEERN C#CCC(=O)[C@H]1CNc2ccccc21 226731027 344511317 /nfs/dbraw/zinc/51/13/17/344511317.db2.gz LZGGBKODKYTYII-JTQLQIEISA-N 0 0 185.226 1.788 10 30 ADEERN C[C@H]1CCCCCN1C[C@@H](N)C#N 226739683 344511440 /nfs/dbraw/zinc/51/14/40/344511440.db2.gz MHHPAAVMZHMLRZ-UWVGGRQHSA-N 0 0 181.283 1.102 10 30 ADEERN C=CCNc1ncc(N)s1 226740725 344511784 /nfs/dbraw/zinc/51/17/84/344511784.db2.gz JIWYBLOAOFCPLZ-UHFFFAOYSA-N 0 0 155.226 1.323 10 30 ADEERN C=C[C@@H](C)Nc1ncc(N)s1 226752250 344512191 /nfs/dbraw/zinc/51/21/91/344512191.db2.gz 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/nfs/dbraw/zinc/51/39/71/344513971.db2.gz VOMUFFFGOLXDJD-YUMQZZPRSA-N 0 0 136.194 1.625 10 30 ADEERN C#CC(=O)[C@H]1CCC[C@H]1C 226789421 344514016 /nfs/dbraw/zinc/51/40/16/344514016.db2.gz VOMUFFFGOLXDJD-SFYZADRCSA-N 0 0 136.194 1.625 10 30 ADEERN C#CC(=O)[C@@H]1CCC[C@@H]1C 226789394 344514031 /nfs/dbraw/zinc/51/40/31/344514031.db2.gz VOMUFFFGOLXDJD-JGVFFNPUSA-N 0 0 136.194 1.625 10 30 ADEERN C#CC(=O)[C@@H]1CCC[C@H]1C 226789413 344514177 /nfs/dbraw/zinc/51/41/77/344514177.db2.gz VOMUFFFGOLXDJD-HTQZYQBOSA-N 0 0 136.194 1.625 10 30 ADEERN C#CCC(=O)c1cccc(N)c1C 226811176 344514515 /nfs/dbraw/zinc/51/45/15/344514515.db2.gz BLKAYHQGDGYTNP-UHFFFAOYSA-N 0 0 173.215 1.783 10 30 ADEERN C#CC[C@@H](N)C(=O)c1csc(C)c1 226830212 344514736 /nfs/dbraw/zinc/51/47/36/344514736.db2.gz HECSEBXKUGDCFY-SECBINFHSA-N 0 0 193.271 1.590 10 30 ADEERN C#CC[C@H](N)C(=O)c1csc(C)c1 226830218 344514799 /nfs/dbraw/zinc/51/47/99/344514799.db2.gz HECSEBXKUGDCFY-VIFPVBQESA-N 0 0 193.271 1.590 10 30 ADEERN C#CC[C@H](N)C(=O)c1ccccc1F 226827654 344514812 /nfs/dbraw/zinc/51/48/12/344514812.db2.gz UBAVPFPJGKZHSU-JTQLQIEISA-N 0 0 191.205 1.359 10 30 ADEERN C#CC[C@@H](N)C(=O)c1sccc1C 226827242 344514917 /nfs/dbraw/zinc/51/49/17/344514917.db2.gz KBJARJQEXMPBBR-MRVPVSSYSA-N 0 0 193.271 1.590 10 30 ADEERN C#CC[C@@H](N)C(=O)c1ccccc1F 226827650 344514936 /nfs/dbraw/zinc/51/49/36/344514936.db2.gz UBAVPFPJGKZHSU-SNVBAGLBSA-N 0 0 191.205 1.359 10 30 ADEERN C#CC[C@H](N)C(=O)c1ccccc1C 226829595 344514943 /nfs/dbraw/zinc/51/49/43/344514943.db2.gz WJPYQXRXVGKLRL-NSHDSACASA-N 0 0 187.242 1.528 10 30 ADEERN CC#CCC(=O)c1ccc(N)cn1 226816400 344514988 /nfs/dbraw/zinc/51/49/88/344514988.db2.gz GUKGPMRACUYHJL-UHFFFAOYSA-N 0 0 174.203 1.260 10 30 ADEERN C[C@H](C#N)C(=O)NCC1(C)CCC1 226822396 344515041 /nfs/dbraw/zinc/51/50/41/344515041.db2.gz JQIRXWFUGMJRMF-MRVPVSSYSA-N 0 0 180.251 1.452 10 30 ADEERN C#CC[C@@H](N)C(=O)c1ccccc1C 226829585 344515117 /nfs/dbraw/zinc/51/51/17/344515117.db2.gz WJPYQXRXVGKLRL-LLVKDONJSA-N 0 0 187.242 1.528 10 30 ADEERN C#CC[C@H](N)C(=O)c1sccc1C 226827247 344515150 /nfs/dbraw/zinc/51/51/50/344515150.db2.gz KBJARJQEXMPBBR-QMMMGPOBSA-N 0 0 193.271 1.590 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 226865795 344516421 /nfs/dbraw/zinc/51/64/21/344516421.db2.gz SDPAXMSGDGCLIA-KOLCDFICSA-N 0 0 197.278 1.748 10 30 ADEERN C=C[C@H](C)[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 226865785 344516563 /nfs/dbraw/zinc/51/65/63/344516563.db2.gz SDPAXMSGDGCLIA-ONGXEEELSA-N 0 0 197.278 1.748 10 30 ADEERN C=C[C@H](C)[C@@H](C)[C@H](C)O 226912509 344516976 /nfs/dbraw/zinc/51/69/76/344516976.db2.gz OBFQIDWDZWZMGD-RNJXMRFFSA-N 0 0 128.215 1.825 10 30 ADEERN C=C[C@H](C)[N@@H+]1CC[C@](C)(C(=O)[O-])C1 226914805 344517032 /nfs/dbraw/zinc/51/70/32/344517032.db2.gz MAYDRCQHUKBQPM-WPRPVWTQSA-N 0 0 183.251 1.358 10 30 ADEERN C#C[C@H](O)[C@@H]1CCC[C@@H]1C 226921270 344517340 /nfs/dbraw/zinc/51/73/40/344517340.db2.gz ITXDJYVKSATGHT-YIZRAAEISA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@H](NN)[C@@H]1CCCC1(C)C 226939543 344517377 /nfs/dbraw/zinc/51/73/77/344517377.db2.gz NGSWXEFHLNBQLT-UWVGGRQHSA-N 0 0 180.295 1.668 10 30 ADEERN C#CC[C@@H](NN)[C@@H]1CCCC1(C)C 226939539 344517388 /nfs/dbraw/zinc/51/73/88/344517388.db2.gz NGSWXEFHLNBQLT-VHSXEESVSA-N 0 0 180.295 1.668 10 30 ADEERN C=C[C@H](O)[C@H]1CCC[C@@H]1C 226922875 344517406 /nfs/dbraw/zinc/51/74/06/344517406.db2.gz BUXGFRJFMOVHRQ-CIUDSAMLSA-N 0 0 140.226 1.970 10 30 ADEERN C#C[C@H](O)[C@H]1CCC[C@@H]1C 226921279 344517443 /nfs/dbraw/zinc/51/74/43/344517443.db2.gz ITXDJYVKSATGHT-CIUDSAMLSA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@H](O)[C@@H]1CCC[C@@H]1C 226936086 344517456 /nfs/dbraw/zinc/51/74/56/344517456.db2.gz IAOAQEKDNXGKKK-AEJSXWLSSA-N 0 0 152.237 1.807 10 30 ADEERN C#C[C@@H](NN)[C@H]1CCCCC1(C)C 226959144 344517761 /nfs/dbraw/zinc/51/77/61/344517761.db2.gz YGSKLHWBUQKNBS-NXEZZACHSA-N 0 0 180.295 1.668 10 30 ADEERN C#C[C@@H](NN)[C@@H]1CCCCC1(C)C 226959134 344517843 /nfs/dbraw/zinc/51/78/43/344517843.db2.gz YGSKLHWBUQKNBS-VHSXEESVSA-N 0 0 180.295 1.668 10 30 ADEERN C#C[C@H](NN)[C@H]1CCCC1(C)C 226959192 344517855 /nfs/dbraw/zinc/51/78/55/344517855.db2.gz BUDMCGFXZKNOKJ-BDAKNGLRSA-N 0 0 166.268 1.278 10 30 ADEERN C#C[C@H](NN)[C@@H]1CCCC1(C)C 226959179 344517871 /nfs/dbraw/zinc/51/78/71/344517871.db2.gz BUDMCGFXZKNOKJ-IUCAKERBSA-N 0 0 166.268 1.278 10 30 ADEERN C#C[C@@H](NN)[C@@H]1CCCC1(C)C 226959172 344517891 /nfs/dbraw/zinc/51/78/91/344517891.db2.gz BUDMCGFXZKNOKJ-DTWKUNHWSA-N 0 0 166.268 1.278 10 30 ADEERN C#C[C@@H](NN)[C@H]1CCCC1(C)C 226959186 344517973 /nfs/dbraw/zinc/51/79/73/344517973.db2.gz BUDMCGFXZKNOKJ-RKDXNWHRSA-N 0 0 166.268 1.278 10 30 ADEERN C#C[C@H](NN)[C@H]1CCCCC1(C)C 226959147 344518096 /nfs/dbraw/zinc/51/80/96/344518096.db2.gz YGSKLHWBUQKNBS-ZJUUUORDSA-N 0 0 180.295 1.668 10 30 ADEERN C=C[C@H](NN)[C@@H]1CCC[C@@H]1C 226960777 344518468 /nfs/dbraw/zinc/51/84/68/344518468.db2.gz OGFUGHWWDZLKCJ-YIZRAAEISA-N 0 0 154.257 1.441 10 30 ADEERN C=C[C@H](NN)[C@H]1CCC[C@@H]1C 226960786 344518500 /nfs/dbraw/zinc/51/85/00/344518500.db2.gz OGFUGHWWDZLKCJ-CIUDSAMLSA-N 0 0 154.257 1.441 10 30 ADEERN CC[C@@H]1C[C@@H]1Nc1nccnc1C#N 227014091 344519108 /nfs/dbraw/zinc/51/91/08/344519108.db2.gz XEDLWBCFERCBLA-SFYZADRCSA-N 0 0 188.234 1.559 10 30 ADEERN CC[C@H]1C[C@H]1Nc1nccnc1C#N 227014114 344519382 /nfs/dbraw/zinc/51/93/82/344519382.db2.gz XEDLWBCFERCBLA-JGVFFNPUSA-N 0 0 188.234 1.559 10 30 ADEERN C#CCN[C@]1(C#N)C[C@H](C)CC[C@H]1C 227048114 344520063 /nfs/dbraw/zinc/52/00/63/344520063.db2.gz ONCFAMUTTAUNHV-UTUOFQBUSA-N 0 0 190.290 1.928 10 30 ADEERN CC[C@H](C)[C@@H](C)N1C[C@@H](C#N)CC1=O 227040022 344520298 /nfs/dbraw/zinc/52/02/98/344520298.db2.gz YPNJJPUCDWIUMU-IVZWLZJFSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H]1CCC[C@H]1N1C[C@@H](C#N)CC1=O 227039474 344520416 /nfs/dbraw/zinc/52/04/16/344520416.db2.gz AWRJMIIZBSDHDM-OPRDCNLKSA-N 0 0 192.262 1.547 10 30 ADEERN C#CCN[C@]1(C#N)C[C@@H](C)CC[C@H]1C 227048119 344520429 /nfs/dbraw/zinc/52/04/29/344520429.db2.gz ONCFAMUTTAUNHV-TUAOUCFPSA-N 0 0 190.290 1.928 10 30 ADEERN CC[C@H](C)[C@H](C)N1C[C@@H](C#N)CC1=O 227040032 344520440 /nfs/dbraw/zinc/52/04/40/344520440.db2.gz YPNJJPUCDWIUMU-LPEHRKFASA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H]1CCC[C@@H]1N1C[C@@H](C#N)CC1=O 227039462 344520526 /nfs/dbraw/zinc/52/05/26/344520526.db2.gz AWRJMIIZBSDHDM-BBBLOLIVSA-N 0 0 192.262 1.547 10 30 ADEERN C#CCC[C@H](O)[C@@H]1CC[C@@H](C)O1 227062375 344520776 /nfs/dbraw/zinc/52/07/76/344520776.db2.gz MWJMBQJNOPINTN-UTLUCORTSA-N 0 0 168.236 1.328 10 30 ADEERN C#CCC[C@H](O)[C@H]1CC[C@@H](C)O1 227062382 344521089 /nfs/dbraw/zinc/52/10/89/344521089.db2.gz MWJMBQJNOPINTN-KXUCPTDWSA-N 0 0 168.236 1.328 10 30 ADEERN CCO[C@H](C#N)[C@@H]1CC[C@@H](C)O1 227086208 344521261 /nfs/dbraw/zinc/52/12/61/344521261.db2.gz RJFIPEOYPHKBFD-HRDYMLBCSA-N 0 0 169.224 1.483 10 30 ADEERN CCO[C@H](C#N)[C@H]1CC[C@@H](C)O1 227086219 344521323 /nfs/dbraw/zinc/52/13/23/344521323.db2.gz RJFIPEOYPHKBFD-IWSPIJDZSA-N 0 0 169.224 1.483 10 30 ADEERN C=C(C)[C@H](O)[C@H]1CC[C@@H](C)O1 227081852 344521385 /nfs/dbraw/zinc/52/13/85/344521385.db2.gz ZYCLMCLIYDWUQW-HLTSFMKQSA-N 0 0 156.225 1.491 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1CC[C@@H](C)O1 227081846 344521565 /nfs/dbraw/zinc/52/15/65/344521565.db2.gz ZYCLMCLIYDWUQW-VGMNWLOBSA-N 0 0 156.225 1.491 10 30 ADEERN CCN(CCC#N)[C@@H]1CCCOC1 227080769 344521716 /nfs/dbraw/zinc/52/17/16/344521716.db2.gz RKFMVIOBKIPFOU-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN C[C@@H]1CC[C@H]([C@@H](O)C(C)(C)C#N)O1 227096876 344522663 /nfs/dbraw/zinc/52/26/63/344522663.db2.gz FDEPUMKJPZHUQV-IWSPIJDZSA-N 0 0 183.251 1.465 10 30 ADEERN C[C@@H]1CC[C@@H]([C@@H](O)C(C)(C)C#N)O1 227096867 344523028 /nfs/dbraw/zinc/52/30/28/344523028.db2.gz FDEPUMKJPZHUQV-HRDYMLBCSA-N 0 0 183.251 1.465 10 30 ADEERN N#Cc1cccc(NCc2cn[nH]c2)c1 227113609 344523362 /nfs/dbraw/zinc/52/33/62/344523362.db2.gz YDUFMUGGDHCZLO-UHFFFAOYSA-N 0 0 198.229 1.893 10 30 ADEERN CC#CCC[N@@H+]1CC[C@H](C)[C@@H]1C(=O)[O-] 227110613 344523501 /nfs/dbraw/zinc/52/35/01/344523501.db2.gz KDWZRNKXGLMULN-VHSXEESVSA-N 0 0 195.262 1.195 10 30 ADEERN CC#CCC[N@@H+]1CC[C@@H](C)[C@@H]1C(=O)[O-] 227110605 344523578 /nfs/dbraw/zinc/52/35/78/344523578.db2.gz KDWZRNKXGLMULN-NXEZZACHSA-N 0 0 195.262 1.195 10 30 ADEERN C=C[C@@H](C)[N@@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 227148928 344524074 /nfs/dbraw/zinc/52/40/74/344524074.db2.gz DTLSHIOMAGCDLJ-IWSPIJDZSA-N 0 0 183.251 1.213 10 30 ADEERN C=C[C@H](C)[N@@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 227148923 344524092 /nfs/dbraw/zinc/52/40/92/344524092.db2.gz DTLSHIOMAGCDLJ-HRDYMLBCSA-N 0 0 183.251 1.213 10 30 ADEERN CC[C@@H](C#N)N1CCC[C@@H](C=O)C1 227219273 344525516 /nfs/dbraw/zinc/52/55/16/344525516.db2.gz PVORFTNAZMNKDW-ZJUUUORDSA-N 0 0 180.251 1.199 10 30 ADEERN CC[C@H](C#N)N1CCC[C@@H](C=O)C1 227219279 344525889 /nfs/dbraw/zinc/52/58/89/344525889.db2.gz PVORFTNAZMNKDW-NXEZZACHSA-N 0 0 180.251 1.199 10 30 ADEERN N#C[C@@H]1CCCN1C[C@@H]1CCCCO1 227248366 344526601 /nfs/dbraw/zinc/52/66/01/344526601.db2.gz FKQSNCGNUSCUQM-QWRGUYRKSA-N 0 0 194.278 1.543 10 30 ADEERN C=CC[C@H](C)NC(=O)C(C)(C)OC 227276877 344527472 /nfs/dbraw/zinc/52/74/72/344527472.db2.gz PKEGUGXUWUOMMX-QMMMGPOBSA-N 0 0 185.267 1.492 10 30 ADEERN C=CC[C@@H](C)NC(=O)C(C)(C)OC 227276874 344527515 /nfs/dbraw/zinc/52/75/15/344527515.db2.gz PKEGUGXUWUOMMX-MRVPVSSYSA-N 0 0 185.267 1.492 10 30 ADEERN CNc1nn(C(C)(C)C)c(N)c1C#N 227318954 344528305 /nfs/dbraw/zinc/52/83/05/344528305.db2.gz SGTFNWDLAZMLAN-UHFFFAOYSA-N 0 0 193.254 1.134 10 30 ADEERN CCNc1nn(C(C)C)c(N)c1C#N 227322447 344528672 /nfs/dbraw/zinc/52/86/72/344528672.db2.gz LENNYSBZNWOGON-UHFFFAOYSA-N 0 0 193.254 1.350 10 30 ADEERN CCCCn1nc(NC)c(C#N)c1N 227324754 344528678 /nfs/dbraw/zinc/52/86/78/344528678.db2.gz MALYIAOHBXDDBG-UHFFFAOYSA-N 0 0 193.254 1.179 10 30 ADEERN N#Cc1c(NC2CCC2)noc1N 227320411 344528853 /nfs/dbraw/zinc/52/88/53/344528853.db2.gz OXOHTSZTDDTVFK-UHFFFAOYSA-N 0 0 178.195 1.093 10 30 ADEERN CC1(C#N)CCN(CC(F)F)CC1 227353716 344529685 /nfs/dbraw/zinc/52/96/85/344529685.db2.gz AZICWIQXARLLLZ-UHFFFAOYSA-N 0 0 188.221 1.877 10 30 ADEERN C=CCC(=O)[C@H](CC)OC 227388517 344529887 /nfs/dbraw/zinc/52/98/87/344529887.db2.gz ARKBUOLWBOYKAO-QMMMGPOBSA-N 0 0 142.198 1.557 10 30 ADEERN C#CC[C@H](O)[C@@H]1CC[C@@H](C)C1 227386739 344529929 /nfs/dbraw/zinc/52/99/29/344529929.db2.gz HTAIUSFRQDJIKC-BBBLOLIVSA-N 0 0 152.237 1.807 10 30 ADEERN C#CC[C@H](O)[C@H]1CC[C@@H](C)C1 227386745 344530042 /nfs/dbraw/zinc/53/00/42/344530042.db2.gz HTAIUSFRQDJIKC-UTLUCORTSA-N 0 0 152.237 1.807 10 30 ADEERN C=CCC(=O)[C@@H](CC)OC 227388510 344530134 /nfs/dbraw/zinc/53/01/34/344530134.db2.gz ARKBUOLWBOYKAO-MRVPVSSYSA-N 0 0 142.198 1.557 10 30 ADEERN Cc1nn(C)cc1C(=O)[C@@H](C)C#N 227421352 344530567 /nfs/dbraw/zinc/53/05/67/344530567.db2.gz MWAGYRBICDKMMM-LURJTMIESA-N 0 0 177.207 1.071 10 30 ADEERN C=C(C)C(=O)c1cn(C)nc1C 227443921 344530840 /nfs/dbraw/zinc/53/08/40/344530840.db2.gz CNPSGHRTHYOXHN-UHFFFAOYSA-N 0 0 164.208 1.487 10 30 ADEERN C=CC(=O)c1cn(C)nc1C 227443784 344531071 /nfs/dbraw/zinc/53/10/71/344531071.db2.gz AYSRMCFDRAUALV-UHFFFAOYSA-N 0 0 150.181 1.097 10 30 ADEERN CC=C=CC(=O)c1cn(C)nc1C 227442026 344531096 /nfs/dbraw/zinc/53/10/96/344531096.db2.gz FZDOFWZPISALQV-UHFFFAOYSA-N 0 0 176.219 1.325 10 30 ADEERN CC(C)=CC(=O)c1cn(C)nc1C 227443912 344531127 /nfs/dbraw/zinc/53/11/27/344531127.db2.gz AVHGJZYCPXBOES-UHFFFAOYSA-N 0 0 178.235 1.877 10 30 ADEERN Cc1nn(C)cc1C(=O)C1=CCCO1 227445819 344531133 /nfs/dbraw/zinc/53/11/33/344531133.db2.gz IGBYRGVCGIAYSH-UHFFFAOYSA-N 0 0 192.218 1.215 10 30 ADEERN C=C(Cl)CNc1cn(C)nc1C 227483705 344531386 /nfs/dbraw/zinc/53/13/86/344531386.db2.gz OWIPCIILTPUTAY-UHFFFAOYSA-N 0 0 185.658 1.893 10 30 ADEERN Cc1nn(C)cc1NC[C@H](C)C#N 227486507 344531468 /nfs/dbraw/zinc/53/14/68/344531468.db2.gz WKFWKKGOSQQDSZ-SSDOTTSWSA-N 0 0 178.239 1.300 10 30 ADEERN C=CCCNc1cn(C)nc1C 227483996 344531483 /nfs/dbraw/zinc/53/14/83/344531483.db2.gz ZIDVBAVIHTWIFW-UHFFFAOYSA-N 0 0 165.240 1.717 10 30 ADEERN Cc1nn(C)cc1N[C@H](C)C#N 227486546 344531486 /nfs/dbraw/zinc/53/14/86/344531486.db2.gz XSLBJALQQDDSQM-ZCFIWIBFSA-N 0 0 164.212 1.053 10 30 ADEERN C#CCCNc1cn(C)nc1C 227481666 344531499 /nfs/dbraw/zinc/53/14/99/344531499.db2.gz RKCNCJAZKHIWDJ-UHFFFAOYSA-N 0 0 163.224 1.164 10 30 ADEERN Cc1nn(C)cc1N[C@@H](C)C#N 227486538 344531547 /nfs/dbraw/zinc/53/15/47/344531547.db2.gz XSLBJALQQDDSQM-LURJTMIESA-N 0 0 164.212 1.053 10 30 ADEERN C#C[C@@H](CC)Nc1cn(C)nc1C 227480492 344531565 /nfs/dbraw/zinc/53/15/65/344531565.db2.gz LJDRQVACMUJBCL-VIFPVBQESA-N 0 0 177.251 1.552 10 30 ADEERN Cc1nn(C)cc1NCCC#N 227485987 344531653 /nfs/dbraw/zinc/53/16/53/344531653.db2.gz GGCMULXXPUIKKC-UHFFFAOYSA-N 0 0 164.212 1.054 10 30 ADEERN C#C[C@H](CC)Nc1cn(C)nc1C 227480499 344531673 /nfs/dbraw/zinc/53/16/73/344531673.db2.gz LJDRQVACMUJBCL-SECBINFHSA-N 0 0 177.251 1.552 10 30 ADEERN Cc1nn(C)cc1NC[C@@H](C)C#N 227486498 344531688 /nfs/dbraw/zinc/53/16/88/344531688.db2.gz WKFWKKGOSQQDSZ-ZETCQYMHSA-N 0 0 178.239 1.300 10 30 ADEERN CC#CCCNc1cn(C)nc1C 227488852 344531946 /nfs/dbraw/zinc/53/19/46/344531946.db2.gz CEDQIPXLTJXUAZ-UHFFFAOYSA-N 0 0 177.251 1.554 10 30 ADEERN C#CCC[C@H](O)[C@H]1C[C@@H]1C 227496346 344531992 /nfs/dbraw/zinc/53/19/92/344531992.db2.gz GCOCSWDZGWFZRX-CIUDSAMLSA-N 0 0 138.210 1.417 10 30 ADEERN C=C(C)CNc1cn(C)nc1C 227487560 344532019 /nfs/dbraw/zinc/53/20/19/344532019.db2.gz IPGQFGGWORBCRR-UHFFFAOYSA-N 0 0 165.240 1.717 10 30 ADEERN C#CC[C@H](O)[C@@H]1C[C@@H]1C 227496185 344532109 /nfs/dbraw/zinc/53/21/09/344532109.db2.gz LCVDWSXCRSBTJP-RNJXMRFFSA-N 0 0 124.183 1.027 10 30 ADEERN CC#CCNc1cn(C)nc1C 227487501 344532127 /nfs/dbraw/zinc/53/21/27/344532127.db2.gz OCCZHXZLWKYHJQ-UHFFFAOYSA-N 0 0 163.224 1.164 10 30 ADEERN C#CC[C@H](O)[C@H]1C[C@@H]1C 227496194 344532178 /nfs/dbraw/zinc/53/21/78/344532178.db2.gz LCVDWSXCRSBTJP-FXQIFTODSA-N 0 0 124.183 1.027 10 30 ADEERN C#C[C@H](C)Nc1cn(C)nc1C 227488184 344532181 /nfs/dbraw/zinc/53/21/81/344532181.db2.gz YPJFWYXVWCQVCI-ZETCQYMHSA-N 0 0 163.224 1.162 10 30 ADEERN C#C[C@@H](C)Nc1cn(C)nc1C 227488177 344532282 /nfs/dbraw/zinc/53/22/82/344532282.db2.gz YPJFWYXVWCQVCI-SSDOTTSWSA-N 0 0 163.224 1.162 10 30 ADEERN C#CCC[C@H](O)[C@@H]1C[C@@H]1C 227496339 344532313 /nfs/dbraw/zinc/53/23/13/344532313.db2.gz GCOCSWDZGWFZRX-YIZRAAEISA-N 0 0 138.210 1.417 10 30 ADEERN Cc1nn(C)cc1N=[N+]=[N-] 227508084 344532741 /nfs/dbraw/zinc/53/27/41/344532741.db2.gz NTOVLPGGHQNXQF-UHFFFAOYSA-N 0 0 137.146 1.670 10 30 ADEERN C#CC[C@H](O)c1ncc(C)cc1C 227562541 344534910 /nfs/dbraw/zinc/53/49/10/344534910.db2.gz YYENNKXTQIJVQK-JTQLQIEISA-N 0 0 175.231 1.755 10 30 ADEERN CSc1snc(N)c1C#N 227560472 344535041 /nfs/dbraw/zinc/53/50/41/344535041.db2.gz JIUJYQZFHXMIFL-UHFFFAOYSA-N 0 0 171.250 1.319 10 30 ADEERN C[C@@H]1CCC[C@H]([C@@H](N)C#N)C1 227565957 344535314 /nfs/dbraw/zinc/53/53/14/344535314.db2.gz FLZVYFHOIYUXNR-VGMNWLOBSA-N 0 0 152.241 1.664 10 30 ADEERN C#CCOc1cc(OC)ccc1N 227563528 344535360 /nfs/dbraw/zinc/53/53/60/344535360.db2.gz IMPLEGYVRPXHII-UHFFFAOYSA-N 0 0 177.203 1.289 10 30 ADEERN C=CC(=O)c1cn(C)nc1CC 227565324 344535369 /nfs/dbraw/zinc/53/53/69/344535369.db2.gz ZVEVOCJXEYWMKS-UHFFFAOYSA-N 0 0 164.208 1.351 10 30 ADEERN C#C[C@H](N)c1ncc(C)cc1C 227564899 344535387 /nfs/dbraw/zinc/53/53/87/344535387.db2.gz BYTVSLOGQHYQDT-VIFPVBQESA-N 0 0 160.220 1.331 10 30 ADEERN C#C[C@@H](N)c1ncc(C)cc1C 227564891 344535401 /nfs/dbraw/zinc/53/54/01/344535401.db2.gz BYTVSLOGQHYQDT-SECBINFHSA-N 0 0 160.220 1.331 10 30 ADEERN C=C[C@H](C)N1CCC[C@@H](C#N)C1 227577226 344535794 /nfs/dbraw/zinc/53/57/94/344535794.db2.gz ULFFMPIEPXRLCU-UWVGGRQHSA-N 0 0 164.252 1.796 10 30 ADEERN N#C[C@@H]1CCCN1[C@@H]1CCCC[C@@H]1O 227571116 344535968 /nfs/dbraw/zinc/53/59/68/344535968.db2.gz XNFXVUCBBVZJHJ-AXFHLTTASA-N 0 0 194.278 1.278 10 30 ADEERN C=C(C)C[C@H](O)[C@H]1C[C@H]1C 227576181 344536031 /nfs/dbraw/zinc/53/60/31/344536031.db2.gz MCRRQRYFMOPSCK-VGMNWLOBSA-N 0 0 140.226 1.970 10 30 ADEERN C=C[C@@H](C)N1CCC[C@@H](C#N)C1 227577220 344536144 /nfs/dbraw/zinc/53/61/44/344536144.db2.gz ULFFMPIEPXRLCU-ZJUUUORDSA-N 0 0 164.252 1.796 10 30 ADEERN C=C(C)C[C@H](O)[C@@H]1C[C@H]1C 227576192 344536159 /nfs/dbraw/zinc/53/61/59/344536159.db2.gz MCRRQRYFMOPSCK-HLTSFMKQSA-N 0 0 140.226 1.970 10 30 ADEERN N#Cc1cc(F)cc(NCCO)c1 227609190 344536453 /nfs/dbraw/zinc/53/64/53/344536453.db2.gz SDTSFODIZANJBZ-UHFFFAOYSA-N 0 0 180.182 1.102 10 30 ADEERN CNc1cc(F)cc(C#N)c1 227603799 344536583 /nfs/dbraw/zinc/53/65/83/344536583.db2.gz PLSYEPGIORQCPW-UHFFFAOYSA-N 0 0 150.156 1.739 10 30 ADEERN C#CCNc1cc(F)cc(C#N)c1 227606384 344536681 /nfs/dbraw/zinc/53/66/81/344536681.db2.gz CUCMXZAEFNPHIU-UHFFFAOYSA-N 0 0 174.178 1.742 10 30 ADEERN COc1cc(/C(N)=N/O)ccc1C 227614820 344537057 /nfs/dbraw/zinc/53/70/57/344537057.db2.gz LPYBGMIUFJNJPB-UHFFFAOYSA-N 0 0 180.207 1.098 10 30 ADEERN C[C@@H](CO)Nc1cccc(C#N)c1 227617842 344537098 /nfs/dbraw/zinc/53/70/98/344537098.db2.gz RMYKJIREWJGCBG-QMMMGPOBSA-N 0 0 176.219 1.351 10 30 ADEERN C[C@@H](CO)N(C)c1cccc(C#N)c1 227628822 344540384 /nfs/dbraw/zinc/54/03/84/344540384.db2.gz UPLDGSQFBWRDDO-VIFPVBQESA-N 0 0 190.246 1.375 10 30 ADEERN C[C@H](CO)N(C)c1cccc(C#N)c1 227628828 344540496 /nfs/dbraw/zinc/54/04/96/344540496.db2.gz UPLDGSQFBWRDDO-SECBINFHSA-N 0 0 190.246 1.375 10 30 ADEERN C=CCOc1ccnc(F)c1 227637891 344540973 /nfs/dbraw/zinc/54/09/73/344540973.db2.gz QQUWFOVGBNFHCG-UHFFFAOYSA-N 0 0 153.156 1.786 10 30 ADEERN COCCOc1cc(F)cc(C#N)c1 227633109 344541015 /nfs/dbraw/zinc/54/10/15/344541015.db2.gz AYXBIVKGBNTYIF-UHFFFAOYSA-N 0 0 195.193 1.723 10 30 ADEERN C#CCOc1ccnc(F)c1 227637879 344541041 /nfs/dbraw/zinc/54/10/41/344541041.db2.gz YSXXETVGFBNJAM-UHFFFAOYSA-N 0 0 151.140 1.233 10 30 ADEERN C[C@@H](C#N)CN(C)c1ccnc(F)c1 227642400 344541220 /nfs/dbraw/zinc/54/12/20/344541220.db2.gz FHLZQTAACVHKOR-QMMMGPOBSA-N 0 0 193.225 1.817 10 30 ADEERN C[C@H](C#N)CN(C)c1ccnc(F)c1 227642404 344541304 /nfs/dbraw/zinc/54/13/04/344541304.db2.gz FHLZQTAACVHKOR-MRVPVSSYSA-N 0 0 193.225 1.817 10 30 ADEERN CN(CCC#N)c1cc[nH+]c(N)c1 227647658 344541849 /nfs/dbraw/zinc/54/18/49/344541849.db2.gz DPQAPFCAUHYZRG-UHFFFAOYSA-N 0 0 176.223 1.014 10 30 ADEERN CNc1cc(N(C)CCC#N)cc[nH+]1 227647673 344541856 /nfs/dbraw/zinc/54/18/56/344541856.db2.gz FCSRIADOQSAPER-UHFFFAOYSA-N 0 0 190.250 1.473 10 30 ADEERN C=C(Cl)CNc1nccnc1N 227652925 344542778 /nfs/dbraw/zinc/54/27/78/344542778.db2.gz CMUVOQXLTGRIIU-UHFFFAOYSA-N 0 0 184.630 1.223 10 30 ADEERN CC[C@H](CO)Nc1cccc(C#N)c1 227666534 344543286 /nfs/dbraw/zinc/54/32/86/344543286.db2.gz ASPXAJAUPUXUPP-SNVBAGLBSA-N 0 0 190.246 1.741 10 30 ADEERN CC[C@@H](CO)Nc1cccc(C#N)c1 227666530 344543373 /nfs/dbraw/zinc/54/33/73/344543373.db2.gz ASPXAJAUPUXUPP-JTQLQIEISA-N 0 0 190.246 1.741 10 30 ADEERN CCOC(=O)N1CCC(C)(C#N)CC1 227688720 344544743 /nfs/dbraw/zinc/54/47/43/344544743.db2.gz HYWCNZDOWXFLPI-UHFFFAOYSA-N 0 0 196.250 1.769 10 30 ADEERN COC(=O)N1CCC(C)(C#N)CC1 227688621 344544852 /nfs/dbraw/zinc/54/48/52/344544852.db2.gz CTWHRPGERNCGAD-UHFFFAOYSA-N 0 0 182.223 1.378 10 30 ADEERN CCC(CC)n1nc(N)c(C#N)c1N 227704361 344545508 /nfs/dbraw/zinc/54/55/08/344545508.db2.gz ADLOGUZIGHLDQG-UHFFFAOYSA-N 0 0 193.254 1.280 10 30 ADEERN Cc1sccc1[C@@H](O)C=O 227749819 344545821 /nfs/dbraw/zinc/54/58/21/344545821.db2.gz SWVUJUYRADAGRN-ZETCQYMHSA-N 0 0 156.206 1.289 10 30 ADEERN Cc1sccc1[C@@](C)(O)C=O 227749882 344545850 /nfs/dbraw/zinc/54/58/50/344545850.db2.gz QCURDIWLACEMKS-QMMMGPOBSA-N 0 0 170.233 1.463 10 30 ADEERN C#CCN1c2ccccc2NC[C@H]1C 227740835 344545853 /nfs/dbraw/zinc/54/58/53/344545853.db2.gz DBESCYKBIQZHQH-SNVBAGLBSA-N 0 0 186.258 1.940 10 30 ADEERN CC[C@@H]1CCC[C@H]([C@@H](O)C=O)C1 227735639 344545862 /nfs/dbraw/zinc/54/58/62/344545862.db2.gz FCRTVWFEZRMNNH-UTLUCORTSA-N 0 0 170.252 1.763 10 30 ADEERN Cc1sccc1[C@](C)(O)C=O 227749888 344545891 /nfs/dbraw/zinc/54/58/91/344545891.db2.gz QCURDIWLACEMKS-MRVPVSSYSA-N 0 0 170.233 1.463 10 30 ADEERN C[C@@H]1CCC[C@H]([C@@H](O)C=O)C1 227740387 344545896 /nfs/dbraw/zinc/54/58/96/344545896.db2.gz PVNQHDIBQSTJSQ-VGMNWLOBSA-N 0 0 156.225 1.373 10 30 ADEERN C[C@H]1CNc2ccccc2N1CC#N 227739580 344545900 /nfs/dbraw/zinc/54/59/00/344545900.db2.gz FATVCRBGLHKWSI-VIFPVBQESA-N 0 0 187.246 1.831 10 30 ADEERN C[C@@H]1CCC[C@@H]([C@@H](O)C=O)C1 227740376 344545909 /nfs/dbraw/zinc/54/59/09/344545909.db2.gz PVNQHDIBQSTJSQ-HLTSFMKQSA-N 0 0 156.225 1.373 10 30 ADEERN CC[C@@H]1CCCC[C@@H]1[C@@H](O)C=O 227738436 344545929 /nfs/dbraw/zinc/54/59/29/344545929.db2.gz KJCKRWVEAAAMSC-UTLUCORTSA-N 0 0 170.252 1.763 10 30 ADEERN C#CCN1c2ccccc2NC[C@@H]1C 227740828 344545938 /nfs/dbraw/zinc/54/59/38/344545938.db2.gz DBESCYKBIQZHQH-JTQLQIEISA-N 0 0 186.258 1.940 10 30 ADEERN C[C@@H]1CNc2ccccc2N1CC#N 227739576 344545946 /nfs/dbraw/zinc/54/59/46/344545946.db2.gz FATVCRBGLHKWSI-SECBINFHSA-N 0 0 187.246 1.831 10 30 ADEERN C[C@H]1C[C@@H]([C@@H](O)C=O)CC[C@H]1C 227740413 344545980 /nfs/dbraw/zinc/54/59/80/344545980.db2.gz JLHQOFYEOYSFQU-KATARQTJSA-N 0 0 170.252 1.619 10 30 ADEERN C[C@H]1CC([C@@H](O)C=O)C[C@H](C)C1 227741442 344546009 /nfs/dbraw/zinc/54/60/09/344546009.db2.gz GJEHCEGNENPLGT-MRTMQBJTSA-N 0 0 170.252 1.619 10 30 ADEERN Cc1sccc1[C@H](O)C=O 227749826 344546047 /nfs/dbraw/zinc/54/60/47/344546047.db2.gz SWVUJUYRADAGRN-SSDOTTSWSA-N 0 0 156.206 1.289 10 30 ADEERN CC[C@@H]1CCCC[C@H]1[C@@H](O)C=O 227738448 344546050 /nfs/dbraw/zinc/54/60/50/344546050.db2.gz KJCKRWVEAAAMSC-BBBLOLIVSA-N 0 0 170.252 1.763 10 30 ADEERN CC[C@@H]1CCC[C@@H]([C@@H](O)C=O)C1 227735629 344546057 /nfs/dbraw/zinc/54/60/57/344546057.db2.gz FCRTVWFEZRMNNH-BBBLOLIVSA-N 0 0 170.252 1.763 10 30 ADEERN C=CCCCN(C)C(=O)C(C)(C)OC 227766255 344546402 /nfs/dbraw/zinc/54/64/02/344546402.db2.gz BYUQZGNKSGCFTN-UHFFFAOYSA-N 0 0 199.294 1.836 10 30 ADEERN C=CC[C@@H](C)N[C@H](C(=O)OC)C1CC1 227770247 344546482 /nfs/dbraw/zinc/54/64/82/344546482.db2.gz BVUIPGUQEKYWBG-SCZZXKLOSA-N 0 0 197.278 1.492 10 30 ADEERN C=CC[C@H](C)N[C@@H](C(=O)OC)C1CC1 227770243 344546512 /nfs/dbraw/zinc/54/65/12/344546512.db2.gz BVUIPGUQEKYWBG-WCBMZHEXSA-N 0 0 197.278 1.492 10 30 ADEERN C=CCCCN(C)C(=O)COCCC 227766272 344546553 /nfs/dbraw/zinc/54/65/53/344546553.db2.gz UEXGLWMVRZPDQO-UHFFFAOYSA-N 0 0 199.294 1.838 10 30 ADEERN C=CC[C@H](C)N[C@H](C(=O)OC)C1CC1 227770253 344546672 /nfs/dbraw/zinc/54/66/72/344546672.db2.gz BVUIPGUQEKYWBG-WPRPVWTQSA-N 0 0 197.278 1.492 10 30 ADEERN C=CCNc1nc(OC)ccc1N 227775371 344547035 /nfs/dbraw/zinc/54/70/35/344547035.db2.gz NVJGWJDDGRDIOC-UHFFFAOYSA-N 0 0 179.223 1.270 10 30 ADEERN C[C@@H](C#N)NCC1CCC(O)CC1 227773757 344547298 /nfs/dbraw/zinc/54/72/98/344547298.db2.gz OVJOKNPMWPEKNN-IDKOKCKLSA-N 0 0 182.267 1.039 10 30 ADEERN CC[C@H](C#N)C1(O)C[C@H](C)O[C@@H](C)C1 227797484 344547776 /nfs/dbraw/zinc/54/77/76/344547776.db2.gz CRQQVTCLXMBPHK-LPEHRKFASA-N 0 0 197.278 1.855 10 30 ADEERN O/N=C\c1c[nH]c2ncccc12 227801454 344548220 /nfs/dbraw/zinc/54/82/20/344548220.db2.gz OLNLEHBKPXBJPF-WZUFQYTHSA-N 0 0 161.164 1.371 10 30 ADEERN CCNc1ccc(C#N)c(C#N)c1 227840781 344548229 /nfs/dbraw/zinc/54/82/29/344548229.db2.gz BRVDOAQHCJSBEH-UHFFFAOYSA-N 0 0 171.203 1.862 10 30 ADEERN COC(C)(C)C(=O)NCC(C)(C)C#N 227850419 344548964 /nfs/dbraw/zinc/54/89/64/344548964.db2.gz VWDSEVUPBSLQIU-UHFFFAOYSA-N 0 0 198.266 1.077 10 30 ADEERN Cc1sccc1C[C@@H]1CO1 227876287 344549459 /nfs/dbraw/zinc/54/94/59/344549459.db2.gz FLCVKJBUAICDMI-MRVPVSSYSA-N 0 0 154.234 1.998 10 30 ADEERN Cc1sccc1C[C@H]1CO1 227876296 344549475 /nfs/dbraw/zinc/54/94/75/344549475.db2.gz FLCVKJBUAICDMI-QMMMGPOBSA-N 0 0 154.234 1.998 10 30 ADEERN C[C@@H]1CCC[C@@H]([C@@](C)(O)C=O)C1 227902018 344549788 /nfs/dbraw/zinc/54/97/88/344549788.db2.gz GEKIPJVNVZAODT-BBBLOLIVSA-N 0 0 170.252 1.763 10 30 ADEERN C#CCCC(=O)Nc1cc(C)[nH]n1 227879749 344549894 /nfs/dbraw/zinc/54/98/94/344549894.db2.gz HESQEKZXNMVDIB-UHFFFAOYSA-N 0 0 177.207 1.070 10 30 ADEERN CC#CC(=O)Nc1cc(Cl)ccn1 227880825 344550031 /nfs/dbraw/zinc/55/00/31/344550031.db2.gz XXMZTBVUCWBJGH-UHFFFAOYSA-N 0 0 194.621 1.697 10 30 ADEERN C[C@@H](C#N)NC[C@@H]1CCSC1 228565056 344563599 /nfs/dbraw/zinc/56/35/99/344563599.db2.gz FBJBMSLHTAUINZ-YUMQZZPRSA-N 0 0 170.281 1.241 10 30 ADEERN Cc1cncc([C@@](C)(O)CC=O)c1 227945383 344551922 /nfs/dbraw/zinc/55/19/22/344551922.db2.gz WLUGJQQHBJOHRP-JTQLQIEISA-N 0 0 179.219 1.187 10 30 ADEERN Cc1cncc([C@](C)(O)CC=O)c1 227945390 344552038 /nfs/dbraw/zinc/55/20/38/344552038.db2.gz WLUGJQQHBJOHRP-SNVBAGLBSA-N 0 0 179.219 1.187 10 30 ADEERN Cc1cncc(C#CCCO)c1 227962620 344553080 /nfs/dbraw/zinc/55/30/80/344553080.db2.gz WZKKXAMOCHIVHR-UHFFFAOYSA-N 0 0 161.204 1.124 10 30 ADEERN Cc1cncc(C[C@@H](C)C=O)c1 227968544 344553624 /nfs/dbraw/zinc/55/36/24/344553624.db2.gz HDCLMHNKUVTZKK-SECBINFHSA-N 0 0 163.220 1.768 10 30 ADEERN Cc1cncc(C[C@H](C)C=O)c1 227968552 344553751 /nfs/dbraw/zinc/55/37/51/344553751.db2.gz HDCLMHNKUVTZKK-VIFPVBQESA-N 0 0 163.220 1.768 10 30 ADEERN C#CCNc1cccc(N(C)C)c1 227979256 344553943 /nfs/dbraw/zinc/55/39/43/344553943.db2.gz YCGRNFSIHRGFAU-UHFFFAOYSA-N 0 0 174.247 1.798 10 30 ADEERN Cc1nccnc1N=[N+]=[N-] 227980116 344553970 /nfs/dbraw/zinc/55/39/70/344553970.db2.gz KUDNQVBMOSWGJJ-UHFFFAOYSA-N 0 0 135.130 1.727 10 30 ADEERN CN(C)c1cccc(NCC#N)c1 227988128 344554142 /nfs/dbraw/zinc/55/41/42/344554142.db2.gz OJQUVSIMXBOFRH-UHFFFAOYSA-N 0 0 175.235 1.688 10 30 ADEERN Cc1ccc(NCC#N)cc1N(C)C 227990730 344554431 /nfs/dbraw/zinc/55/44/31/344554431.db2.gz AFMJJRZQMWSZLQ-UHFFFAOYSA-N 0 0 189.262 1.997 10 30 ADEERN CCOC(=O)/C(C)=C(/C)C(C)=O 227992920 344554585 /nfs/dbraw/zinc/55/45/85/344554585.db2.gz XSMDEAVNXYFLQQ-SREVYHEPSA-N 0 0 170.208 1.475 10 30 ADEERN C#C[C@@H](C)Nc1nsnc1Cl 229336651 344591728 /nfs/dbraw/zinc/59/17/28/344591728.db2.gz INRABGFQLMIFCM-SCSAIBSYSA-N 0 0 187.655 1.625 10 30 ADEERN CCCN[C@]1(C#N)CCN2CCC[C@H]21 228013713 344555358 /nfs/dbraw/zinc/55/53/58/344555358.db2.gz AWTUGAOSMMLTSD-QWRGUYRKSA-N 0 0 193.294 1.116 10 30 ADEERN CCCN[C@@]1(C#N)CCN2CCC[C@H]21 228013725 344555671 /nfs/dbraw/zinc/55/56/71/344555671.db2.gz AWTUGAOSMMLTSD-WDEREUQCSA-N 0 0 193.294 1.116 10 30 ADEERN N#Cc1ccc(NCC(F)F)cc1N 228031229 344555935 /nfs/dbraw/zinc/55/59/35/344555935.db2.gz JTYCHRLUPPWTJX-UHFFFAOYSA-N 0 0 197.188 1.817 10 30 ADEERN C=CC(=O)[C@@H]1SCCS[C@H]1C 228075300 344556389 /nfs/dbraw/zinc/55/63/89/344556389.db2.gz CEMLUBFBUNOGGD-POYBYMJQSA-N 0 0 188.317 1.979 10 30 ADEERN C=CC(=O)[C@H]1SCCS[C@@H]1C 228075292 344556542 /nfs/dbraw/zinc/55/65/42/344556542.db2.gz CEMLUBFBUNOGGD-SVRRBLITSA-N 0 0 188.317 1.979 10 30 ADEERN C#CC(=O)[C@H]1SCCS[C@H]1C 228075885 344556561 /nfs/dbraw/zinc/55/65/61/344556561.db2.gz IMUJDEHMVRHNEB-XPUUQOCRSA-N 0 0 186.301 1.426 10 30 ADEERN C=CC(=O)[C@H]1SCCS[C@H]1C 228075304 344556590 /nfs/dbraw/zinc/55/65/90/344556590.db2.gz CEMLUBFBUNOGGD-XPUUQOCRSA-N 0 0 188.317 1.979 10 30 ADEERN C=CC(=O)[C@@H]1SCCS[C@@H]1C 228075287 344556733 /nfs/dbraw/zinc/55/67/33/344556733.db2.gz CEMLUBFBUNOGGD-HTRCEHHLSA-N 0 0 188.317 1.979 10 30 ADEERN CCSC1(C#N)CC2(COC2)C1 228058380 344556678 /nfs/dbraw/zinc/55/66/78/344556678.db2.gz XFPJSPHFNQVFQM-UHFFFAOYSA-N 0 0 183.276 1.812 10 30 ADEERN C#CC(=O)[C@@H]1SCCS[C@H]1C 228075876 344556703 /nfs/dbraw/zinc/55/67/03/344556703.db2.gz IMUJDEHMVRHNEB-POYBYMJQSA-N 0 0 186.301 1.426 10 30 ADEERN C#CC(=O)[C@H]1SCCS[C@@H]1C 228075867 344556735 /nfs/dbraw/zinc/55/67/35/344556735.db2.gz IMUJDEHMVRHNEB-SVRRBLITSA-N 0 0 186.301 1.426 10 30 ADEERN C#CC(=O)[C@@H]1SCCS[C@@H]1C 228075858 344556830 /nfs/dbraw/zinc/55/68/30/344556830.db2.gz IMUJDEHMVRHNEB-HTRCEHHLSA-N 0 0 186.301 1.426 10 30 ADEERN C[C@@H]1CCC[C@]2(CO[C@@H](C#N)CN2)C1 228077717 344557030 /nfs/dbraw/zinc/55/70/30/344557030.db2.gz JENJEIJVQINQBF-OUAUKWLOSA-N 0 0 194.278 1.447 10 30 ADEERN C[C@@H]1CCC[C@@]2(CO[C@@H](C#N)CN2)C1 228077701 344557215 /nfs/dbraw/zinc/55/72/15/344557215.db2.gz JENJEIJVQINQBF-VWYCJHECSA-N 0 0 194.278 1.447 10 30 ADEERN C#C[C@H]([NH3+])[C@@H]1SCCS[C@@H]1C 228113985 344557671 /nfs/dbraw/zinc/55/76/71/344557671.db2.gz GBGLOTUNFXERBF-GJMOJQLCSA-N 0 0 187.333 1.184 10 30 ADEERN C#CC[C@H](O)[C@H]1CC[C@H](C)C1 228110059 344557717 /nfs/dbraw/zinc/55/77/17/344557717.db2.gz HTAIUSFRQDJIKC-GUBZILKMSA-N 0 0 152.237 1.807 10 30 ADEERN C#CC[C@H](O)[C@@H]1CC[C@H](C)C1 228110071 344557722 /nfs/dbraw/zinc/55/77/22/344557722.db2.gz HTAIUSFRQDJIKC-AEJSXWLSSA-N 0 0 152.237 1.807 10 30 ADEERN CC(=O)/C=C1\CCO[C@@H](C)C1 228125502 344557866 /nfs/dbraw/zinc/55/78/66/344557866.db2.gz GMDZYPNMHOUZRQ-MOIHINDBSA-N 0 0 154.209 1.701 10 30 ADEERN CC(=O)/C=C1\CCO[C@H](C)C1 228125490 344557869 /nfs/dbraw/zinc/55/78/69/344557869.db2.gz GMDZYPNMHOUZRQ-CBVZUMJXSA-N 0 0 154.209 1.701 10 30 ADEERN C#C[C@H]([NH3+])[C@H]1SCCS[C@@H]1C 228114000 344557906 /nfs/dbraw/zinc/55/79/06/344557906.db2.gz GBGLOTUNFXERBF-CSMHCCOUSA-N 0 0 187.333 1.184 10 30 ADEERN CC(=O)/C=C1/CCO[C@H]1C 228125591 344557956 /nfs/dbraw/zinc/55/79/56/344557956.db2.gz DNQCXEKDTWMHKT-BJMRUTCWSA-N 0 0 140.182 1.311 10 30 ADEERN CC(=O)/C=C1/CCO[C@@H]1C 228125602 344558288 /nfs/dbraw/zinc/55/82/88/344558288.db2.gz DNQCXEKDTWMHKT-BESBCXERSA-N 0 0 140.182 1.311 10 30 ADEERN C#CC[C@H](N)c1nc([C@@H]2C[C@H]2C)no1 228181947 344558432 /nfs/dbraw/zinc/55/84/32/344558432.db2.gz CBKTZBAHHGVNDW-PRJMDXOYSA-N 0 0 191.234 1.216 10 30 ADEERN C#CC[C@H](N)c1nc([C@H]2C[C@H]2C)no1 228181935 344558524 /nfs/dbraw/zinc/55/85/24/344558524.db2.gz CBKTZBAHHGVNDW-CSMHCCOUSA-N 0 0 191.234 1.216 10 30 ADEERN COCCc1cccc(C#N)c1N 228199395 344558810 /nfs/dbraw/zinc/55/88/10/344558810.db2.gz YDLNTDSABUYTHS-UHFFFAOYSA-N 0 0 176.219 1.329 10 30 ADEERN C=CC(=O)C1(OC)CCCC1 228192262 344558990 /nfs/dbraw/zinc/55/89/90/344558990.db2.gz LSDYAGWLJAHBPZ-UHFFFAOYSA-N 0 0 154.209 1.701 10 30 ADEERN C#CCC[C@H](O)[C@H]1C[C@H]1C 228207392 344559504 /nfs/dbraw/zinc/55/95/04/344559504.db2.gz GCOCSWDZGWFZRX-VGMNWLOBSA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@H](O)[C@H]1C[C@H]1C 228207238 344559518 /nfs/dbraw/zinc/55/95/18/344559518.db2.gz LCVDWSXCRSBTJP-CSMHCCOUSA-N 0 0 124.183 1.027 10 30 ADEERN C#CC[C@H](O)[C@@H]1C[C@H]1C 228207249 344559544 /nfs/dbraw/zinc/55/95/44/344559544.db2.gz LCVDWSXCRSBTJP-PRJMDXOYSA-N 0 0 124.183 1.027 10 30 ADEERN CCN[C@@]1(C#N)CCN2CCCC[C@H]21 228258014 344560889 /nfs/dbraw/zinc/56/08/89/344560889.db2.gz WHGAVAJWGAPHFI-WDEREUQCSA-N 0 0 193.294 1.116 10 30 ADEERN CCN[C@]1(C#N)CCN2CCCC[C@H]21 228258005 344560948 /nfs/dbraw/zinc/56/09/48/344560948.db2.gz WHGAVAJWGAPHFI-QWRGUYRKSA-N 0 0 193.294 1.116 10 30 ADEERN C#C[C@H](O)[C@@H]1CCC[C@H](C)C1 228353458 344561263 /nfs/dbraw/zinc/56/12/63/344561263.db2.gz SDBPJJHPRAQZAP-AEJSXWLSSA-N 0 0 152.237 1.807 10 30 ADEERN C#C[C@H](O)[C@H]1CCC[C@H](C)C1 228353448 344561480 /nfs/dbraw/zinc/56/14/80/344561480.db2.gz SDBPJJHPRAQZAP-GUBZILKMSA-N 0 0 152.237 1.807 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1CC[C@H](C)O1 228433714 344561801 /nfs/dbraw/zinc/56/18/01/344561801.db2.gz ZYCLMCLIYDWUQW-CIUDSAMLSA-N 0 0 156.225 1.491 10 30 ADEERN C#CCC[C@H](O)[C@H]1CC[C@H](C)O1 228435150 344561828 /nfs/dbraw/zinc/56/18/28/344561828.db2.gz MWJMBQJNOPINTN-LPEHRKFASA-N 0 0 168.236 1.328 10 30 ADEERN C=C(C)[C@H](O)[C@H]1CC[C@H](C)O1 228433701 344561917 /nfs/dbraw/zinc/56/19/17/344561917.db2.gz ZYCLMCLIYDWUQW-YIZRAAEISA-N 0 0 156.225 1.491 10 30 ADEERN C#CCC[C@H](O)[C@@H]1CC[C@H](C)O1 228435165 344561997 /nfs/dbraw/zinc/56/19/97/344561997.db2.gz MWJMBQJNOPINTN-GUBZILKMSA-N 0 0 168.236 1.328 10 30 ADEERN Cc1ccccc1[S@](=O)C[C@@H]1CO1 228457595 344562434 /nfs/dbraw/zinc/56/24/34/344562434.db2.gz CHUYHPVQPVIJLN-TVQRCGJNSA-N 0 0 196.271 1.501 10 30 ADEERN O=[S@@](C[C@@H]1CO1)c1cccs1 228457162 344562446 /nfs/dbraw/zinc/56/24/46/344562446.db2.gz KMBMBAIQTZPJJS-KGFZYKRKSA-N 0 0 188.273 1.255 10 30 ADEERN O=[S@](C[C@H]1CO1)c1cccs1 228457202 344562453 /nfs/dbraw/zinc/56/24/53/344562453.db2.gz KMBMBAIQTZPJJS-KSBSHMNSSA-N 0 0 188.273 1.255 10 30 ADEERN C=CCN[C@@H](C)C(F)F 228477150 344562537 /nfs/dbraw/zinc/56/25/37/344562537.db2.gz QZFFHECBZIWDHK-YFKPBYRVSA-N 0 0 135.157 1.416 10 30 ADEERN Cc1ccccc1[S@@](=O)C[C@H]1CO1 228457601 344562570 /nfs/dbraw/zinc/56/25/70/344562570.db2.gz CHUYHPVQPVIJLN-RNCFNFMXSA-N 0 0 196.271 1.501 10 30 ADEERN Cc1ccccc1[S@@](=O)C[C@@H]1CO1 228457592 344562584 /nfs/dbraw/zinc/56/25/84/344562584.db2.gz CHUYHPVQPVIJLN-ZANVPECISA-N 0 0 196.271 1.501 10 30 ADEERN CC#CCN[C@@H](C)C(F)F 228520943 344562947 /nfs/dbraw/zinc/56/29/47/344562947.db2.gz BEOVTPYTLAYSSY-LURJTMIESA-N 0 0 147.168 1.253 10 30 ADEERN C#C[C@H](C)N[C@H](C)C(F)F 228522474 344562943 /nfs/dbraw/zinc/56/29/43/344562943.db2.gz BYPUWKGXVUMFJA-NTSWFWBYSA-N 0 0 147.168 1.251 10 30 ADEERN CC#CCN[C@H](C)C(F)F 228520947 344562997 /nfs/dbraw/zinc/56/29/97/344562997.db2.gz BEOVTPYTLAYSSY-ZCFIWIBFSA-N 0 0 147.168 1.253 10 30 ADEERN C#C[C@@H](C)N[C@@H](C)C(F)F 228522456 344563027 /nfs/dbraw/zinc/56/30/27/344563027.db2.gz BYPUWKGXVUMFJA-RITPCOANSA-N 0 0 147.168 1.251 10 30 ADEERN C#C[C@@H](C)N[C@H](C)C(F)F 228522466 344563231 /nfs/dbraw/zinc/56/32/31/344563231.db2.gz BYPUWKGXVUMFJA-PHDIDXHHSA-N 0 0 147.168 1.251 10 30 ADEERN C#C[C@H](C)N[C@@H](C)C(F)F 228522462 344563355 /nfs/dbraw/zinc/56/33/55/344563355.db2.gz BYPUWKGXVUMFJA-WDSKDSINSA-N 0 0 147.168 1.251 10 30 ADEERN C[C@H](C#N)NC[C@H]1CCSC1 228565077 344563549 /nfs/dbraw/zinc/56/35/49/344563549.db2.gz FBJBMSLHTAUINZ-HTQZYQBOSA-N 0 0 170.281 1.241 10 30 ADEERN C[C@@H](C#N)NC[C@H]1CCSC1 228565069 344563821 /nfs/dbraw/zinc/56/38/21/344563821.db2.gz FBJBMSLHTAUINZ-JGVFFNPUSA-N 0 0 170.281 1.241 10 30 ADEERN C[C@H](C#N)NC[C@@H]1CCSC1 228565062 344563857 /nfs/dbraw/zinc/56/38/57/344563857.db2.gz FBJBMSLHTAUINZ-SFYZADRCSA-N 0 0 170.281 1.241 10 30 ADEERN C[C@H]1CO[C@H](C)CN1C1=CC(=O)CC1 228584581 344564231 /nfs/dbraw/zinc/56/42/31/344564231.db2.gz KZGNXWMUIQPQGK-DTWKUNHWSA-N 0 0 195.262 1.342 10 30 ADEERN O=C1C=C(NC[C@@H]2CCSC2)CC1 228585080 344564277 /nfs/dbraw/zinc/56/42/77/344564277.db2.gz GQPNYAITSMCHNU-QMMMGPOBSA-N 0 0 197.303 1.576 10 30 ADEERN O=C1C=C(NC[C@H]2CCSC2)CC1 228585085 344564378 /nfs/dbraw/zinc/56/43/78/344564378.db2.gz GQPNYAITSMCHNU-MRVPVSSYSA-N 0 0 197.303 1.576 10 30 ADEERN C[C@H]1CN(C2=CC(=O)CC2)[C@@H](C)CO1 228584588 344564494 /nfs/dbraw/zinc/56/44/94/344564494.db2.gz KZGNXWMUIQPQGK-IUCAKERBSA-N 0 0 195.262 1.342 10 30 ADEERN C=CCNC(=O)[C@@H]1CC1(C)C 228631299 344564667 /nfs/dbraw/zinc/56/46/67/344564667.db2.gz AROWJMAZYOPYSU-ZETCQYMHSA-N 0 0 153.225 1.335 10 30 ADEERN C#CCC[C@H](O)[C@@H]1OCC[C@@H]1C 228650225 344565286 /nfs/dbraw/zinc/56/52/86/344565286.db2.gz RZGPBCIUPBAHGA-LPEHRKFASA-N 0 0 168.236 1.186 10 30 ADEERN C#CCC[C@H](O)[C@H]1OCC[C@@H]1C 228650210 344565329 /nfs/dbraw/zinc/56/53/29/344565329.db2.gz RZGPBCIUPBAHGA-GUBZILKMSA-N 0 0 168.236 1.186 10 30 ADEERN C#CCC[C@H](O)[C@@H]1OCC[C@H]1C 228650218 344565476 /nfs/dbraw/zinc/56/54/76/344565476.db2.gz RZGPBCIUPBAHGA-KXUCPTDWSA-N 0 0 168.236 1.186 10 30 ADEERN C#CCC[C@H](O)[C@H]1OCC[C@H]1C 228650201 344565513 /nfs/dbraw/zinc/56/55/13/344565513.db2.gz RZGPBCIUPBAHGA-UTLUCORTSA-N 0 0 168.236 1.186 10 30 ADEERN CC[C@@H]1CCC[C@]1(N)C#N 229646858 344608718 /nfs/dbraw/zinc/60/87/18/344608718.db2.gz GWVFETKTFWUXFZ-SFYZADRCSA-N 0 0 138.214 1.418 10 30 ADEERN C#CC(=O)Nc1ccc(Cl)nc1C 228676905 344565997 /nfs/dbraw/zinc/56/59/97/344565997.db2.gz DWVQFAYCVSCSJK-UHFFFAOYSA-N 0 0 194.621 1.615 10 30 ADEERN CC#CCCC(=O)[C@H]1CCO[C@@H]1C 228676474 344566007 /nfs/dbraw/zinc/56/60/07/344566007.db2.gz JPVJKNVDXRPART-ZJUUUORDSA-N 0 0 180.247 1.784 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@H]1CC1(C)C 228675056 344566010 /nfs/dbraw/zinc/56/60/10/344566010.db2.gz RZWQCAJEPLRCNY-DTWKUNHWSA-N 0 0 179.263 1.561 10 30 ADEERN C[C@@H](C#N)NC(=O)[C@@H]1CC1(C)C 228662301 344566013 /nfs/dbraw/zinc/56/60/13/344566013.db2.gz BOMDRXFFMGVAEM-BQBZGAKWSA-N 0 0 166.224 1.061 10 30 ADEERN CC#CCCC(=O)[C@@H]1CCO[C@H]1C 228676486 344566017 /nfs/dbraw/zinc/56/60/17/344566017.db2.gz JPVJKNVDXRPART-VHSXEESVSA-N 0 0 180.247 1.784 10 30 ADEERN CC(C)(C#N)NC(=O)[C@@H]1CC1(C)C 228663912 344566036 /nfs/dbraw/zinc/56/60/36/344566036.db2.gz ABNFKJLEORPFCF-ZETCQYMHSA-N 0 0 180.251 1.451 10 30 ADEERN CC#CCCC(=O)[C@@H]1CCO[C@@H]1C 228676466 344566083 /nfs/dbraw/zinc/56/60/83/344566083.db2.gz JPVJKNVDXRPART-NXEZZACHSA-N 0 0 180.247 1.784 10 30 ADEERN C[C@H](C#N)NC(=O)[C@@H]1CC1(C)C 228662309 344566088 /nfs/dbraw/zinc/56/60/88/344566088.db2.gz BOMDRXFFMGVAEM-RQJHMYQMSA-N 0 0 166.224 1.061 10 30 ADEERN C#CC[C@@H](C)NC(=O)[C@H]1CC1(C)C 228675048 344566100 /nfs/dbraw/zinc/56/61/00/344566100.db2.gz RZWQCAJEPLRCNY-RKDXNWHRSA-N 0 0 179.263 1.561 10 30 ADEERN C#CCCSc1ncc[nH]1 228662421 344566133 /nfs/dbraw/zinc/56/61/33/344566133.db2.gz CQRVIOSEZWTWJN-UHFFFAOYSA-N 0 0 152.222 1.525 10 30 ADEERN CC#CCCC(=O)[C@H]1CCO[C@H]1C 228676496 344566165 /nfs/dbraw/zinc/56/61/65/344566165.db2.gz JPVJKNVDXRPART-UWVGGRQHSA-N 0 0 180.247 1.784 10 30 ADEERN Cc1cncc(CN(C)[C@H](C)C#N)c1 228691296 344566583 /nfs/dbraw/zinc/56/65/83/344566583.db2.gz LZZARKDCSVUIRF-SNVBAGLBSA-N 0 0 189.262 1.734 10 30 ADEERN C=C(C)[C@@H](NN)[C@H]1CCCS1 229671359 344610465 /nfs/dbraw/zinc/61/04/65/344610465.db2.gz JLFJBBKGBCATHR-HTQZYQBOSA-N 0 0 172.297 1.290 10 30 ADEERN Cc1cncc(CN(C)[C@@H](C)C#N)c1 228691281 344566689 /nfs/dbraw/zinc/56/66/89/344566689.db2.gz LZZARKDCSVUIRF-JTQLQIEISA-N 0 0 189.262 1.734 10 30 ADEERN C[C@H]1C[C@@H]1CN[C@H](C)C#N 228716075 344566776 /nfs/dbraw/zinc/56/67/76/344566776.db2.gz MMHZTDAKLXBTFD-XLPZGREQSA-N 0 0 138.214 1.144 10 30 ADEERN C[C@H]1C[C@H]1CN[C@H](C)C#N 228716059 344567007 /nfs/dbraw/zinc/56/70/07/344567007.db2.gz MMHZTDAKLXBTFD-RNJXMRFFSA-N 0 0 138.214 1.144 10 30 ADEERN C#C[C@H](NN)[C@@H]1CCC[C@@H](C)C1 228784911 344568314 /nfs/dbraw/zinc/56/83/14/344568314.db2.gz SLDBMTFYFVAPGD-BBBLOLIVSA-N 0 0 166.268 1.278 10 30 ADEERN C#C[C@H](NN)[C@H]1CCC[C@@H](C)C1 228784887 344568369 /nfs/dbraw/zinc/56/83/69/344568369.db2.gz SLDBMTFYFVAPGD-UTLUCORTSA-N 0 0 166.268 1.278 10 30 ADEERN C=C[C@H](NN)[C@@H]1CCC[C@@H](C)C1 228781730 344568483 /nfs/dbraw/zinc/56/84/83/344568483.db2.gz MEHPAMPKYAQQKR-BBBLOLIVSA-N 0 0 168.284 1.831 10 30 ADEERN C#C[C@H](NN)[C@H]1CCC[C@H](C)C1 228784899 344568530 /nfs/dbraw/zinc/56/85/30/344568530.db2.gz SLDBMTFYFVAPGD-GUBZILKMSA-N 0 0 166.268 1.278 10 30 ADEERN C#C[C@H](NN)[C@@H]1CCC[C@H](C)C1 228784920 344568547 /nfs/dbraw/zinc/56/85/47/344568547.db2.gz SLDBMTFYFVAPGD-AEJSXWLSSA-N 0 0 166.268 1.278 10 30 ADEERN C=C[C@H](NN)[C@@H]1CCC[C@H](C)C1 228781741 344568583 /nfs/dbraw/zinc/56/85/83/344568583.db2.gz MEHPAMPKYAQQKR-AEJSXWLSSA-N 0 0 168.284 1.831 10 30 ADEERN C=C[C@H](NN)[C@H]1CCC[C@@H](C)C1 228781711 344568715 /nfs/dbraw/zinc/56/87/15/344568715.db2.gz MEHPAMPKYAQQKR-UTLUCORTSA-N 0 0 168.284 1.831 10 30 ADEERN CC[C@H](C#N)N1C[C@H](C)[NH+](C)[C@@H](C)C1 228810986 344569042 /nfs/dbraw/zinc/56/90/42/344569042.db2.gz NBUXSNSLONOQJT-GARJFASQSA-N 0 0 195.310 1.313 10 30 ADEERN C=C[C@H](O)[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C 228823016 344569457 /nfs/dbraw/zinc/56/94/57/344569457.db2.gz NBUUJMSNFNNCQF-MBGOZMDMSA-N 0 0 170.252 1.593 10 30 ADEERN C=C[C@H](O)[C@@H]1[C@H](C)O[C@H](C)[C@H]1C 228823026 344569467 /nfs/dbraw/zinc/56/94/67/344569467.db2.gz NBUUJMSNFNNCQF-ZJDVBMNYSA-N 0 0 170.252 1.593 10 30 ADEERN C[C@H](C#N)NC1(C)CC1 228840440 344569959 /nfs/dbraw/zinc/56/99/59/344569959.db2.gz HURCZIKVRBTIMN-ZCFIWIBFSA-N 0 0 124.187 1.041 10 30 ADEERN C[C@@H](C#N)NC1(C)CC1 228840446 344570121 /nfs/dbraw/zinc/57/01/21/344570121.db2.gz HURCZIKVRBTIMN-LURJTMIESA-N 0 0 124.187 1.041 10 30 ADEERN C#C[C@@H](O)c1ccc(OC)cc1F 228838672 344570293 /nfs/dbraw/zinc/57/02/93/344570293.db2.gz JZXFWZVKIQHSAQ-SNVBAGLBSA-N 0 0 180.178 1.501 10 30 ADEERN CC1([NH2+][C@@H]2CCC[C@H]2C#N)CC1 228847231 344570432 /nfs/dbraw/zinc/57/04/32/344570432.db2.gz IDYIKUCMICBYEA-DTWKUNHWSA-N 0 0 164.252 1.821 10 30 ADEERN C=C(C)[C@H](O)[C@H]1CCO[C@H]1C 228843325 344570439 /nfs/dbraw/zinc/57/04/39/344570439.db2.gz LSDVBIHKVBMUCD-CIUDSAMLSA-N 0 0 156.225 1.348 10 30 ADEERN CC1([NH2+]CCC#N)CCC1 228850244 344570481 /nfs/dbraw/zinc/57/04/81/344570481.db2.gz RJMMHDHQGLQFSX-UHFFFAOYSA-N 0 0 138.214 1.432 10 30 ADEERN CC[C@@H]1C[C@H]1Nc1cnc(C#N)cn1 228850845 344570500 /nfs/dbraw/zinc/57/05/00/344570500.db2.gz QRPNBCWBTWFJDX-VXNVDRBHSA-N 0 0 188.234 1.559 10 30 ADEERN C#CCCNC(=O)[C@H]1CCCC1(C)C 228850039 344570514 /nfs/dbraw/zinc/57/05/14/344570514.db2.gz FBGQSYZPOFFZSB-SNVBAGLBSA-N 0 0 193.290 1.952 10 30 ADEERN CC[C@@H](C#N)NC1(C)CC1 228844214 344570523 /nfs/dbraw/zinc/57/05/23/344570523.db2.gz FXTNIJXINZPWLQ-ZETCQYMHSA-N 0 0 138.214 1.431 10 30 ADEERN C[C@@H](C#N)C[NH2+]C1(C)CCC1 228848365 344570569 /nfs/dbraw/zinc/57/05/69/344570569.db2.gz NPMVEMMAEWHONN-QMMMGPOBSA-N 0 0 152.241 1.678 10 30 ADEERN CC#CC[NH2+]C1(C)CC1 228844587 344570588 /nfs/dbraw/zinc/57/05/88/344570588.db2.gz RAVMUNFVGOUPIO-UHFFFAOYSA-N 0 0 123.199 1.152 10 30 ADEERN C[C@@H](CC#N)[NH2+]C1(C)CCC1 228851210 344570604 /nfs/dbraw/zinc/57/06/04/344570604.db2.gz FVWHKLFSYBVCRJ-QMMMGPOBSA-N 0 0 152.241 1.821 10 30 ADEERN C=C(Cl)C[NH2+]C1(C)CC1 228847100 344570609 /nfs/dbraw/zinc/57/06/09/344570609.db2.gz HWTNRYHRNFJZFY-UHFFFAOYSA-N 0 0 145.633 1.881 10 30 ADEERN CC1([NH2+][C@@H]2CCC[C@@H]2C#N)CC1 228847205 344570616 /nfs/dbraw/zinc/57/06/16/344570616.db2.gz IDYIKUCMICBYEA-RKDXNWHRSA-N 0 0 164.252 1.821 10 30 ADEERN C[C@H](CC#N)[NH2+]C1(C)CCC1 228851216 344570623 /nfs/dbraw/zinc/57/06/23/344570623.db2.gz FVWHKLFSYBVCRJ-MRVPVSSYSA-N 0 0 152.241 1.821 10 30 ADEERN C#CCCNC(=O)[C@@H]1CCCC1(C)C 228850027 344570677 /nfs/dbraw/zinc/57/06/77/344570677.db2.gz FBGQSYZPOFFZSB-JTQLQIEISA-N 0 0 193.290 1.952 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1CCO[C@H]1C 228843346 344570695 /nfs/dbraw/zinc/57/06/95/344570695.db2.gz LSDVBIHKVBMUCD-YIZRAAEISA-N 0 0 156.225 1.348 10 30 ADEERN CC1([NH2+][C@H]2CCC[C@@H]2C#N)CC1 228847217 344570701 /nfs/dbraw/zinc/57/07/01/344570701.db2.gz IDYIKUCMICBYEA-BDAKNGLRSA-N 0 0 164.252 1.821 10 30 ADEERN C[C@H](C#N)C[NH2+]C1(C)CCC1 228848356 344570778 /nfs/dbraw/zinc/57/07/78/344570778.db2.gz NPMVEMMAEWHONN-MRVPVSSYSA-N 0 0 152.241 1.678 10 30 ADEERN C=C(C)[C@H](O)[C@@H]1CCO[C@@H]1C 228843358 344570793 /nfs/dbraw/zinc/57/07/93/344570793.db2.gz LSDVBIHKVBMUCD-HLTSFMKQSA-N 0 0 156.225 1.348 10 30 ADEERN CC[C@H](C#N)NC1(C)CC1 228844206 344570819 /nfs/dbraw/zinc/57/08/19/344570819.db2.gz FXTNIJXINZPWLQ-SSDOTTSWSA-N 0 0 138.214 1.431 10 30 ADEERN C=C(C)[C@H](O)[C@H]1CCO[C@@H]1C 228843337 344570825 /nfs/dbraw/zinc/57/08/25/344570825.db2.gz LSDVBIHKVBMUCD-VGMNWLOBSA-N 0 0 156.225 1.348 10 30 ADEERN CC1([NH2+][C@H]2CCC[C@H]2C#N)CC1 228847243 344570828 /nfs/dbraw/zinc/57/08/28/344570828.db2.gz IDYIKUCMICBYEA-IUCAKERBSA-N 0 0 164.252 1.821 10 30 ADEERN CC1(CNc2cnc(C#N)cn2)CC1 228854876 344570943 /nfs/dbraw/zinc/57/09/43/344570943.db2.gz DPZROTHBCGJJAN-UHFFFAOYSA-N 0 0 188.234 1.560 10 30 ADEERN CC[C@@H](C#N)NC1(C)CCC1 228851677 344571014 /nfs/dbraw/zinc/57/10/14/344571014.db2.gz GGQFJRRJIFSXKQ-QMMMGPOBSA-N 0 0 152.241 1.821 10 30 ADEERN CC[C@H](C#N)NC1(C)CCC1 228851666 344571255 /nfs/dbraw/zinc/57/12/55/344571255.db2.gz GGQFJRRJIFSXKQ-MRVPVSSYSA-N 0 0 152.241 1.821 10 30 ADEERN CC1(NCC#N)CCC1 228852843 344571263 /nfs/dbraw/zinc/57/12/63/344571263.db2.gz HMWHRSGSZMZNFW-UHFFFAOYSA-N 0 0 124.187 1.042 10 30 ADEERN CC1(Nc2ccc(C#N)nc2)CC1 228864248 344571519 /nfs/dbraw/zinc/57/15/19/344571519.db2.gz TWACNRRKZZNIKT-UHFFFAOYSA-N 0 0 173.219 1.918 10 30 ADEERN CC[C@](C)(C#N)C(=O)NC1(C)CCC1 228863931 344571541 /nfs/dbraw/zinc/57/15/41/344571541.db2.gz JZVXVQLMUHOLAF-SNVBAGLBSA-N 0 0 194.278 1.985 10 30 ADEERN CS/C(=N\C#N)NC1(C)CC1 228864210 344571578 /nfs/dbraw/zinc/57/15/78/344571578.db2.gz URJWTKLIKUHFAW-UHFFFAOYSA-N 0 0 169.253 1.329 10 30 ADEERN CC1(NC(=O)C(C)(C)C#N)CC1 228863806 344571580 /nfs/dbraw/zinc/57/15/80/344571580.db2.gz RHUDNQYXJRQLJQ-UHFFFAOYSA-N 0 0 166.224 1.205 10 30 ADEERN C#C[C@@H](NN)c1cc(F)ccc1F 228862631 344571591 /nfs/dbraw/zinc/57/15/91/344571591.db2.gz DNFJAWURWMGLRT-SECBINFHSA-N 0 0 182.173 1.102 10 30 ADEERN CSC(=NC1(C)CCC1)NC#N 228864483 344571624 /nfs/dbraw/zinc/57/16/24/344571624.db2.gz RGRZWOMQRCPZSH-UHFFFAOYSA-N 0 0 183.280 1.719 10 30 ADEERN CC1(Nc2cnccc2C#N)CC1 228864047 344571633 /nfs/dbraw/zinc/57/16/33/344571633.db2.gz NFLNFPNXBALEJR-UHFFFAOYSA-N 0 0 173.219 1.918 10 30 ADEERN CC#CCCNc1ccnc(Cl)n1 228861253 344571677 /nfs/dbraw/zinc/57/16/77/344571677.db2.gz AKAIOAIGKDTIAR-UHFFFAOYSA-N 0 0 195.653 1.955 10 30 ADEERN CC(C)[C@@H](C#N)C(=O)NC1(C)CCC1 228863990 344571693 /nfs/dbraw/zinc/57/16/93/344571693.db2.gz BCYWZOJFRGKDET-SECBINFHSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@@](C)(C#N)C(=O)NC1(C)CCC1 228863920 344571731 /nfs/dbraw/zinc/57/17/31/344571731.db2.gz JZVXVQLMUHOLAF-JTQLQIEISA-N 0 0 194.278 1.985 10 30 ADEERN CC1(Nc2nnccc2C#N)CC1 228864031 344571752 /nfs/dbraw/zinc/57/17/52/344571752.db2.gz DDHZFXVPAQHXKO-UHFFFAOYSA-N 0 0 174.207 1.313 10 30 ADEERN CC1(NC(=O)C(C)(C)C#N)CCC1 228863976 344571755 /nfs/dbraw/zinc/57/17/55/344571755.db2.gz ZTQNENQIRPMZQO-UHFFFAOYSA-N 0 0 180.251 1.595 10 30 ADEERN CC1(NC(=O)C2(C#N)CC2)CCC1 228863855 344571758 /nfs/dbraw/zinc/57/17/58/344571758.db2.gz LFVYOLLEIRETBR-UHFFFAOYSA-N 0 0 178.235 1.349 10 30 ADEERN CC(C)[C@H](C#N)C(=O)NC1(C)CCC1 228864004 344571786 /nfs/dbraw/zinc/57/17/86/344571786.db2.gz BCYWZOJFRGKDET-VIFPVBQESA-N 0 0 194.278 1.841 10 30 ADEERN C#C[C@H](NN)c1cc(F)ccc1F 228862619 344571802 /nfs/dbraw/zinc/57/18/02/344571802.db2.gz DNFJAWURWMGLRT-VIFPVBQESA-N 0 0 182.173 1.102 10 30 ADEERN C#C[C@H](C)Nc1ccnc(Cl)n1 228868108 344572163 /nfs/dbraw/zinc/57/21/63/344572163.db2.gz DZBQIUCTLWMNGK-LURJTMIESA-N 0 0 181.626 1.564 10 30 ADEERN C#C[C@H](C)Nc1ncnc(C)c1F 228868647 344572223 /nfs/dbraw/zinc/57/22/23/344572223.db2.gz WMVWSFRELUPMAZ-LURJTMIESA-N 0 0 179.198 1.358 10 30 ADEERN C#C[C@@H](C)Nc1ccnc(Cl)n1 228868098 344572226 /nfs/dbraw/zinc/57/22/26/344572226.db2.gz DZBQIUCTLWMNGK-ZCFIWIBFSA-N 0 0 181.626 1.564 10 30 ADEERN C#C[C@@H](C)Nc1ncnc(C)c1F 228868632 344572346 /nfs/dbraw/zinc/57/23/46/344572346.db2.gz WMVWSFRELUPMAZ-ZCFIWIBFSA-N 0 0 179.198 1.358 10 30 ADEERN C=C[C@H](NN)c1cc(C)ccn1 228879821 344572939 /nfs/dbraw/zinc/57/29/39/344572939.db2.gz YMROLWZSMRRWSO-QMMMGPOBSA-N 0 0 163.224 1.080 10 30 ADEERN C=C[C@@H](NN)c1cc(C)ccn1 228879832 344572960 /nfs/dbraw/zinc/57/29/60/344572960.db2.gz YMROLWZSMRRWSO-MRVPVSSYSA-N 0 0 163.224 1.080 10 30 ADEERN C=C(C)[C@H](NN)c1cc(C)ccn1 228884641 344573343 /nfs/dbraw/zinc/57/33/43/344573343.db2.gz VSKSTBBFVRGHHL-JTQLQIEISA-N 0 0 177.251 1.471 10 30 ADEERN C=C(C)[C@@H](NN)c1cc(C)ccn1 228884633 344573377 /nfs/dbraw/zinc/57/33/77/344573377.db2.gz VSKSTBBFVRGHHL-SNVBAGLBSA-N 0 0 177.251 1.471 10 30 ADEERN C=C(C)[C@@H](NN)c1ccoc1 228915985 344574841 /nfs/dbraw/zinc/57/48/41/344574841.db2.gz POOBELOKAYNQDW-MRVPVSSYSA-N 0 0 152.197 1.360 10 30 ADEERN C=C(C)[C@H](NN)c1ccoc1 228915996 344575078 /nfs/dbraw/zinc/57/50/78/344575078.db2.gz POOBELOKAYNQDW-QMMMGPOBSA-N 0 0 152.197 1.360 10 30 ADEERN CC1(N2C[C@@H](C#N)CC2=O)CCC1 228926991 344575395 /nfs/dbraw/zinc/57/53/95/344575395.db2.gz OVQIGKKVMYNBKW-MRVPVSSYSA-N 0 0 178.235 1.301 10 30 ADEERN C#C[C@H](C)NC(=O)[C@H]1CC1(C)C 228926987 344575405 /nfs/dbraw/zinc/57/54/05/344575405.db2.gz HDSXHTZLBDSCIW-JGVFFNPUSA-N 0 0 165.236 1.170 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@@H]1CC1(C)C 228926952 344575430 /nfs/dbraw/zinc/57/54/30/344575430.db2.gz HDSXHTZLBDSCIW-SFYZADRCSA-N 0 0 165.236 1.170 10 30 ADEERN C#C[C@H](C)NC(=O)[C@H]1CCC[C@@H]1C 228925794 344575439 /nfs/dbraw/zinc/57/54/39/344575439.db2.gz DMLLLWYBVRNTDH-GUBZILKMSA-N 0 0 179.263 1.561 10 30 ADEERN C#C[C@H](C)NC(=O)[C@@H]1CCC[C@@H]1C 228925769 344575510 /nfs/dbraw/zinc/57/55/10/344575510.db2.gz DMLLLWYBVRNTDH-LPEHRKFASA-N 0 0 179.263 1.561 10 30 ADEERN CC1(N2C[C@H](C#N)CC2=O)CCC1 228926974 344575551 /nfs/dbraw/zinc/57/55/51/344575551.db2.gz OVQIGKKVMYNBKW-QMMMGPOBSA-N 0 0 178.235 1.301 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@H]1CC1(C)C 228926977 344575566 /nfs/dbraw/zinc/57/55/66/344575566.db2.gz HDSXHTZLBDSCIW-HTQZYQBOSA-N 0 0 165.236 1.170 10 30 ADEERN C#C[C@H](C)NC(=O)[C@@H]1CC1(C)C 228926966 344575568 /nfs/dbraw/zinc/57/55/68/344575568.db2.gz HDSXHTZLBDSCIW-YUMQZZPRSA-N 0 0 165.236 1.170 10 30 ADEERN C[C@@H]1CC[C@@H](N[C@H](C)C#N)C1 228951324 344577264 /nfs/dbraw/zinc/57/72/64/344577264.db2.gz XQSUEEGDZZADPO-IWSPIJDZSA-N 0 0 152.241 1.677 10 30 ADEERN C[C@@H]1CC[C@H](N[C@H](C)C#N)C1 228951339 344577465 /nfs/dbraw/zinc/57/74/65/344577465.db2.gz XQSUEEGDZZADPO-HLTSFMKQSA-N 0 0 152.241 1.677 10 30 ADEERN C#CC[C@@H](C)Nc1cccnc1C#N 228963734 344577786 /nfs/dbraw/zinc/57/77/86/344577786.db2.gz JXNPROBNAKDBRB-SECBINFHSA-N 0 0 185.230 1.777 10 30 ADEERN C#CC[C@H](C)Nc1nnccc1C#N 228963494 344577816 /nfs/dbraw/zinc/57/78/16/344577816.db2.gz OBBYSGLXSSRDLH-QMMMGPOBSA-N 0 0 186.218 1.172 10 30 ADEERN C#CC[C@H](C)N/C(=N/C#N)SC 228963647 344577819 /nfs/dbraw/zinc/57/78/19/344577819.db2.gz LTOIQMYQZHQYLU-ZETCQYMHSA-N 0 0 181.264 1.188 10 30 ADEERN C#CC[C@H](C)N1CCC(=O)CC1 228966483 344577895 /nfs/dbraw/zinc/57/78/95/344577895.db2.gz VTUSWMRSNLJRCO-VIFPVBQESA-N 0 0 165.236 1.063 10 30 ADEERN C#C[C@H](NN)c1cccc(Cl)c1F 228971595 344577931 /nfs/dbraw/zinc/57/79/31/344577931.db2.gz WRKWTIPRXRWSRW-QMMMGPOBSA-N 0 0 198.628 1.617 10 30 ADEERN C#CC[C@@H](C)N1CCC(=O)CC1 228966499 344577943 /nfs/dbraw/zinc/57/79/43/344577943.db2.gz VTUSWMRSNLJRCO-SECBINFHSA-N 0 0 165.236 1.063 10 30 ADEERN C#CC[C@@H](C)Nc1nccnc1C#N 228963710 344577965 /nfs/dbraw/zinc/57/79/65/344577965.db2.gz YHOAKNXMVFEEPZ-MRVPVSSYSA-N 0 0 186.218 1.172 10 30 ADEERN C#C[C@@H](NN)c1cccc(Cl)c1F 228971604 344577969 /nfs/dbraw/zinc/57/79/69/344577969.db2.gz WRKWTIPRXRWSRW-MRVPVSSYSA-N 0 0 198.628 1.617 10 30 ADEERN C#CC[C@@H](C)Nc1nnccc1C#N 228963507 344577978 /nfs/dbraw/zinc/57/79/78/344577978.db2.gz OBBYSGLXSSRDLH-MRVPVSSYSA-N 0 0 186.218 1.172 10 30 ADEERN C#CC[C@H](C)Nc1cccnc1C#N 228963726 344578022 /nfs/dbraw/zinc/57/80/22/344578022.db2.gz JXNPROBNAKDBRB-VIFPVBQESA-N 0 0 185.230 1.777 10 30 ADEERN C#CC[C@H](C)Nc1nccnc1C#N 228963701 344578047 /nfs/dbraw/zinc/57/80/47/344578047.db2.gz YHOAKNXMVFEEPZ-QMMMGPOBSA-N 0 0 186.218 1.172 10 30 ADEERN C#CC[C@@H](CC)Nc1nncs1 228986529 344578361 /nfs/dbraw/zinc/57/83/61/344578361.db2.gz RIOVIENHYHRCFM-SSDOTTSWSA-N 0 0 181.264 1.752 10 30 ADEERN C#CC[C@H](C)N1C(=O)CC(C)(C)C1=O 228981503 344578374 /nfs/dbraw/zinc/57/83/74/344578374.db2.gz PZZLDGZSMAIEPD-QMMMGPOBSA-N 0 0 193.246 1.183 10 30 ADEERN C#CC[C@@H](C)N1C(=O)CCCCC1=O 228981446 344578461 /nfs/dbraw/zinc/57/84/61/344578461.db2.gz JZKMWOZFSBJJLD-SECBINFHSA-N 0 0 193.246 1.327 10 30 ADEERN C#CC[C@H](CC)N1CCCOC1=O 228981048 344578486 /nfs/dbraw/zinc/57/84/86/344578486.db2.gz AXFNPJZIYMOWPP-VIFPVBQESA-N 0 0 181.235 1.631 10 30 ADEERN C#CC[C@@H](C)N1C(=O)CC(C)(C)C1=O 228981514 344578503 /nfs/dbraw/zinc/57/85/03/344578503.db2.gz PZZLDGZSMAIEPD-MRVPVSSYSA-N 0 0 193.246 1.183 10 30 ADEERN C#CC[C@@H](CC)N1CCCOC1=O 228981064 344578523 /nfs/dbraw/zinc/57/85/23/344578523.db2.gz AXFNPJZIYMOWPP-SECBINFHSA-N 0 0 181.235 1.631 10 30 ADEERN C#CC[C@H](CC)Nc1nncs1 228986516 344578539 /nfs/dbraw/zinc/57/85/39/344578539.db2.gz RIOVIENHYHRCFM-ZETCQYMHSA-N 0 0 181.264 1.752 10 30 ADEERN C#CC[C@H](C)N1C(=O)CCCCC1=O 228981434 344578624 /nfs/dbraw/zinc/57/86/24/344578624.db2.gz JZKMWOZFSBJJLD-VIFPVBQESA-N 0 0 193.246 1.327 10 30 ADEERN C#CC[C@@H](C)Nc1ccc(C)nn1 228990185 344578905 /nfs/dbraw/zinc/57/89/05/344578905.db2.gz HGIJEYXLOIGCIQ-MRVPVSSYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC[C@H](C)Nc1nccs1 228990691 344578864 /nfs/dbraw/zinc/57/88/64/344578864.db2.gz CLYPEOMYDPHMAA-ZETCQYMHSA-N 0 0 166.249 1.967 10 30 ADEERN C#CC[C@@H](C)Nc1nccs1 228990706 344578882 /nfs/dbraw/zinc/57/88/82/344578882.db2.gz CLYPEOMYDPHMAA-SSDOTTSWSA-N 0 0 166.249 1.967 10 30 ADEERN C#CC[C@@H](CC)Nc1ccc(C)nn1 228987659 344578916 /nfs/dbraw/zinc/57/89/16/344578916.db2.gz NOZQDGFYWLPXKT-SNVBAGLBSA-N 0 0 189.262 1.999 10 30 ADEERN CC#CC[C@@H](NN)C1CCC1 228991659 344578919 /nfs/dbraw/zinc/57/89/19/344578919.db2.gz SHCBJJXCLZBBJN-SECBINFHSA-N 0 0 152.241 1.032 10 30 ADEERN C#CC[C@H](C)Nc1nccnc1C 228989269 344578924 /nfs/dbraw/zinc/57/89/24/344578924.db2.gz NCNRVIOMDBPHNJ-QMMMGPOBSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC[C@@H](C)Nc1ncccc1OC 228989649 344578957 /nfs/dbraw/zinc/57/89/57/344578957.db2.gz UIWYDZQZXPUHOR-SECBINFHSA-N 0 0 190.246 1.914 10 30 ADEERN C#CC[C@H](C)Nc1ccc(C)nn1 228990176 344578993 /nfs/dbraw/zinc/57/89/93/344578993.db2.gz HGIJEYXLOIGCIQ-QMMMGPOBSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC[C@H](C)Nc1ccc(Cl)nn1 228989311 344578995 /nfs/dbraw/zinc/57/89/95/344578995.db2.gz JZOWFPJFQUHEHR-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN C=C(C)[C@@H](NN)C1CCC1 228996199 344579020 /nfs/dbraw/zinc/57/90/20/344579020.db2.gz TUNIKBWVVNUYHA-MRVPVSSYSA-N 0 0 140.230 1.195 10 30 ADEERN C#CC[C@H](C)Nc1nncs1 228988551 344579033 /nfs/dbraw/zinc/57/90/33/344579033.db2.gz RZRXGSGNSNNQOY-LURJTMIESA-N 0 0 167.237 1.362 10 30 ADEERN C#CC[C@@H](C)Nc1[nH+]ccn1C 228990230 344579040 /nfs/dbraw/zinc/57/90/40/344579040.db2.gz XKUIQMDUBTWUNP-MRVPVSSYSA-N 0 0 163.224 1.244 10 30 ADEERN C#CC[C@H](C)Nc1nc(C)cnc1C 228989110 344579044 /nfs/dbraw/zinc/57/90/44/344579044.db2.gz ZRPDMINHRBXXNH-QMMMGPOBSA-N 0 0 189.262 1.917 10 30 ADEERN C=C(C)[C@H](NN)C1CCC1 228996205 344579049 /nfs/dbraw/zinc/57/90/49/344579049.db2.gz TUNIKBWVVNUYHA-QMMMGPOBSA-N 0 0 140.230 1.195 10 30 ADEERN C#CC[C@@H](C)Nc1nccnc1C 228989277 344579064 /nfs/dbraw/zinc/57/90/64/344579064.db2.gz NCNRVIOMDBPHNJ-MRVPVSSYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC[C@@H](C)Nc1ccncn1 228988956 344579077 /nfs/dbraw/zinc/57/90/77/344579077.db2.gz TXSKSZAAHBETFP-MRVPVSSYSA-N 0 0 161.208 1.300 10 30 ADEERN C#CC[C@@H](C)Nc1ccc(Cl)nn1 228989319 344579097 /nfs/dbraw/zinc/57/90/97/344579097.db2.gz JZOWFPJFQUHEHR-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC[C@@H](C)Nc1nc(C)cnc1C 228989120 344579127 /nfs/dbraw/zinc/57/91/27/344579127.db2.gz ZRPDMINHRBXXNH-MRVPVSSYSA-N 0 0 189.262 1.917 10 30 ADEERN C#CC[C@H](C)Nc1ccncn1 228988945 344579131 /nfs/dbraw/zinc/57/91/31/344579131.db2.gz TXSKSZAAHBETFP-QMMMGPOBSA-N 0 0 161.208 1.300 10 30 ADEERN CC#CC[C@H](NN)C1CCC1 228991668 344579139 /nfs/dbraw/zinc/57/91/39/344579139.db2.gz SHCBJJXCLZBBJN-VIFPVBQESA-N 0 0 152.241 1.032 10 30 ADEERN C#CC[C@H](C)Nc1[nH+]ccn1C 228990221 344579143 /nfs/dbraw/zinc/57/91/43/344579143.db2.gz XKUIQMDUBTWUNP-QMMMGPOBSA-N 0 0 163.224 1.244 10 30 ADEERN C#CC[C@@H](C)Nc1nncs1 228988561 344579145 /nfs/dbraw/zinc/57/91/45/344579145.db2.gz RZRXGSGNSNNQOY-ZCFIWIBFSA-N 0 0 167.237 1.362 10 30 ADEERN C#CC[C@H](CC)Nc1ccc(C)nn1 228987651 344579147 /nfs/dbraw/zinc/57/91/47/344579147.db2.gz NOZQDGFYWLPXKT-JTQLQIEISA-N 0 0 189.262 1.999 10 30 ADEERN C#CC[C@H](C)Nc1ncccc1OC 228989638 344579155 /nfs/dbraw/zinc/57/91/55/344579155.db2.gz UIWYDZQZXPUHOR-VIFPVBQESA-N 0 0 190.246 1.914 10 30 ADEERN CCC[C@H]1C[C@@H]1NC(=O)CC#N 228998617 344579336 /nfs/dbraw/zinc/57/93/36/344579336.db2.gz XQNWSAUXQJJWCW-YUMQZZPRSA-N 0 0 166.224 1.205 10 30 ADEERN CCC[C@@H]1C[C@@H]1NC(=O)CC#N 228998606 344579462 /nfs/dbraw/zinc/57/94/62/344579462.db2.gz XQNWSAUXQJJWCW-SFYZADRCSA-N 0 0 166.224 1.205 10 30 ADEERN CCC[C@H]1C[C@H]1NC(=O)CC#N 228998634 344579552 /nfs/dbraw/zinc/57/95/52/344579552.db2.gz XQNWSAUXQJJWCW-JGVFFNPUSA-N 0 0 166.224 1.205 10 30 ADEERN CC#CCC[C@H](O)[C@H]1OCC[C@@H]1C 229014354 344579983 /nfs/dbraw/zinc/57/99/83/344579983.db2.gz VVAXZRJLZLWUDJ-DCAQKATOSA-N 0 0 182.263 1.576 10 30 ADEERN CC#CCC[C@H](O)[C@@H]1OCC[C@@H]1C 229014329 344580125 /nfs/dbraw/zinc/58/01/25/344580125.db2.gz VVAXZRJLZLWUDJ-GARJFASQSA-N 0 0 182.263 1.576 10 30 ADEERN C[C@@H](C#N)C(=O)NCCC1=CCCC1 229061787 344580879 /nfs/dbraw/zinc/58/08/79/344580879.db2.gz DBZSWHUSUXTCEX-VIFPVBQESA-N 0 0 192.262 1.763 10 30 ADEERN C#CCCNc1cnc(C)c(C)n1 229060851 344580915 /nfs/dbraw/zinc/58/09/15/344580915.db2.gz ZTCPTAFADPEVQY-UHFFFAOYSA-N 0 0 175.235 1.529 10 30 ADEERN C=C[C@H](C)Nc1nccnc1N 229059705 344580959 /nfs/dbraw/zinc/58/09/59/344580959.db2.gz AYQUVLHATDVHOZ-LURJTMIESA-N 0 0 164.212 1.045 10 30 ADEERN C#CCNc1cnc(C)c(C)n1 229057472 344580962 /nfs/dbraw/zinc/58/09/62/344580962.db2.gz LDMWBWFVQXSONY-UHFFFAOYSA-N 0 0 161.208 1.139 10 30 ADEERN C=CCNc1cnc(C)c(C)n1 229057434 344580985 /nfs/dbraw/zinc/58/09/85/344580985.db2.gz LYCBRFHEKRKZFY-UHFFFAOYSA-N 0 0 163.224 1.691 10 30 ADEERN C#CC(C)(C)Nc1cnc(C)c(C)n1 229060818 344581098 /nfs/dbraw/zinc/58/10/98/344581098.db2.gz PQQSZOIKDKGIRW-UHFFFAOYSA-N 0 0 189.262 1.917 10 30 ADEERN C=C[C@@H](C)Nc1nccnc1N 229059692 344581151 /nfs/dbraw/zinc/58/11/51/344581151.db2.gz AYQUVLHATDVHOZ-ZCFIWIBFSA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@H](C)Nc1ncnc(C)c1F 229059941 344581158 /nfs/dbraw/zinc/58/11/58/344581158.db2.gz MGXGZSJFXPQKET-LURJTMIESA-N 0 0 181.214 1.911 10 30 ADEERN C=C[C@@H](C)Nc1ncnc(C)c1F 229059926 344581212 /nfs/dbraw/zinc/58/12/12/344581212.db2.gz MGXGZSJFXPQKET-ZCFIWIBFSA-N 0 0 181.214 1.911 10 30 ADEERN C[C@H](C#N)C(=O)NCCC1=CCCC1 229061800 344581216 /nfs/dbraw/zinc/58/12/16/344581216.db2.gz DBZSWHUSUXTCEX-SECBINFHSA-N 0 0 192.262 1.763 10 30 ADEERN CC#CCNc1cnc(C)c(C)n1 229070593 344581436 /nfs/dbraw/zinc/58/14/36/344581436.db2.gz YHFGUTIHPQDELD-UHFFFAOYSA-N 0 0 175.235 1.529 10 30 ADEERN C=C(C)CCn1cncn1 229082798 344581545 /nfs/dbraw/zinc/58/15/45/344581545.db2.gz XIGZYOQPBIVQFN-UHFFFAOYSA-N 0 0 137.186 1.244 10 30 ADEERN C=C(C)CCn1ccc(=O)cc1 229083661 344581561 /nfs/dbraw/zinc/58/15/61/344581561.db2.gz NSQZCRDPXFCMTK-UHFFFAOYSA-N 0 0 163.220 1.815 10 30 ADEERN C#C[C@H](C)Nc1cnc(C)c(C)n1 229073109 344581574 /nfs/dbraw/zinc/58/15/74/344581574.db2.gz KNRHDXZEEFKBHU-ZETCQYMHSA-N 0 0 175.235 1.527 10 30 ADEERN C#C[C@@H](C)Nc1cnc(C)c(C)n1 229073098 344581605 /nfs/dbraw/zinc/58/16/05/344581605.db2.gz KNRHDXZEEFKBHU-SSDOTTSWSA-N 0 0 175.235 1.527 10 30 ADEERN C=C(C)CC[C@H]1CCCNC1=O 229109690 344582447 /nfs/dbraw/zinc/58/24/47/344582447.db2.gz WVWSRMNWXNGDIG-SECBINFHSA-N 0 0 167.252 1.869 10 30 ADEERN C[C@@H](NCCC#N)c1cscn1 229111803 344582463 /nfs/dbraw/zinc/58/24/63/344582463.db2.gz FWVFMTFSLJDPLL-SSDOTTSWSA-N 0 0 181.264 1.707 10 30 ADEERN C=C(C)CC[C@@H]1CCCNC1=O 229109680 344582582 /nfs/dbraw/zinc/58/25/82/344582582.db2.gz WVWSRMNWXNGDIG-VIFPVBQESA-N 0 0 167.252 1.869 10 30 ADEERN C[C@H](NCCC#N)c1cscn1 229111814 344582589 /nfs/dbraw/zinc/58/25/89/344582589.db2.gz FWVFMTFSLJDPLL-ZETCQYMHSA-N 0 0 181.264 1.707 10 30 ADEERN C[C@@H]1CC[C@@H](C)[C@@](O)(CC=O)C1 229122953 344582947 /nfs/dbraw/zinc/58/29/47/344582947.db2.gz ZAGRPMNYETYCPW-OPRDCNLKSA-N 0 0 170.252 1.763 10 30 ADEERN CC(C)=CCN[C@H](C)C#N 229127691 344583053 /nfs/dbraw/zinc/58/30/53/344583053.db2.gz IVMSVDNDKXKVIU-MRVPVSSYSA-N 0 0 138.214 1.454 10 30 ADEERN C[C@H]1C[C@H](C)CC[C@]1(O)CC=O 229123033 344583088 /nfs/dbraw/zinc/58/30/88/344583088.db2.gz FOLXGCVDNUNFEQ-UTLUCORTSA-N 0 0 170.252 1.763 10 30 ADEERN CC(C)=CCN[C@@H](C)C#N 229127681 344583185 /nfs/dbraw/zinc/58/31/85/344583185.db2.gz IVMSVDNDKXKVIU-QMMMGPOBSA-N 0 0 138.214 1.454 10 30 ADEERN C[C@H]1C[C@H](C)CC[C@@]1(O)CC=O 229123008 344583218 /nfs/dbraw/zinc/58/32/18/344583218.db2.gz FOLXGCVDNUNFEQ-KXUCPTDWSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@H]1CC[C@@H](C)C[C@]1(O)CC=O 229122979 344583229 /nfs/dbraw/zinc/58/32/29/344583229.db2.gz ZAGRPMNYETYCPW-KXUCPTDWSA-N 0 0 170.252 1.763 10 30 ADEERN N#C[C@@H]1CC(=O)N(CCC2CCC2)C1 229138802 344583399 /nfs/dbraw/zinc/58/33/99/344583399.db2.gz WZJNXGRNMKEPIT-JTQLQIEISA-N 0 0 192.262 1.549 10 30 ADEERN C#C[C@H](C)NC/C(Cl)=C\Cl 229152145 344584098 /nfs/dbraw/zinc/58/40/98/344584098.db2.gz CZSAFZNHSUXTHN-PDKRUMACSA-N 0 0 178.062 1.917 10 30 ADEERN C#C[C@@H](C)NC/C(Cl)=C\Cl 229152133 344584191 /nfs/dbraw/zinc/58/41/91/344584191.db2.gz CZSAFZNHSUXTHN-LTYDNXFVSA-N 0 0 178.062 1.917 10 30 ADEERN CC#CC[C@H](O)[C@H]1CC[C@@H](C)O1 229146430 344584274 /nfs/dbraw/zinc/58/42/74/344584274.db2.gz PPIFRDASVSUGTQ-KXUCPTDWSA-N 0 0 168.236 1.328 10 30 ADEERN CC#CC[C@H](O)[C@@H]1CC[C@@H](C)O1 229146407 344584341 /nfs/dbraw/zinc/58/43/41/344584341.db2.gz PPIFRDASVSUGTQ-UTLUCORTSA-N 0 0 168.236 1.328 10 30 ADEERN C#C[C@@H](C)N1CCC(=O)C[C@@H]1C 229156489 344584764 /nfs/dbraw/zinc/58/47/64/344584764.db2.gz WLQNLKCONHVKIW-BDAKNGLRSA-N 0 0 165.236 1.062 10 30 ADEERN C=C[C@@H](C)N[C@@H](C)C#N 229198152 344585166 /nfs/dbraw/zinc/58/51/66/344585166.db2.gz IFTIDSCDHPBVFX-RQJHMYQMSA-N 0 0 124.187 1.063 10 30 ADEERN C#C[C@@H](NN)C1CCC(C(C)C)CC1 229190235 344585203 /nfs/dbraw/zinc/58/52/03/344585203.db2.gz OAMHBIKEJQXHOU-HTAVTVPLSA-N 0 0 194.322 1.914 10 30 ADEERN C#C[C@@H](NN)C1CCC(C)(C)CC1 229176689 344585215 /nfs/dbraw/zinc/58/52/15/344585215.db2.gz RUQBBBUCGRTHQP-SNVBAGLBSA-N 0 0 180.295 1.668 10 30 ADEERN C#C[C@H](NN)C1CCCCCC1 229182663 344585255 /nfs/dbraw/zinc/58/52/55/344585255.db2.gz BNWWRKVVEDZSGJ-JTQLQIEISA-N 0 0 166.268 1.422 10 30 ADEERN C=C[C@H](C)N[C@H](C)C#N 229198184 344585319 /nfs/dbraw/zinc/58/53/19/344585319.db2.gz IFTIDSCDHPBVFX-NKWVEPMBSA-N 0 0 124.187 1.063 10 30 ADEERN C=C[C@@H](C)N[C@H](C)C#N 229198174 344585334 /nfs/dbraw/zinc/58/53/34/344585334.db2.gz IFTIDSCDHPBVFX-RNFRBKRXSA-N 0 0 124.187 1.063 10 30 ADEERN C=C[C@H](C)N[C@@H](C)C#N 229198161 344585337 /nfs/dbraw/zinc/58/53/37/344585337.db2.gz IFTIDSCDHPBVFX-BQBZGAKWSA-N 0 0 124.187 1.063 10 30 ADEERN C#C[C@@H](NN)C1CCCCCC1 229182676 344585354 /nfs/dbraw/zinc/58/53/54/344585354.db2.gz BNWWRKVVEDZSGJ-SNVBAGLBSA-N 0 0 166.268 1.422 10 30 ADEERN C#C[C@H](NN)C1CCC(C(C)C)CC1 229190222 344585360 /nfs/dbraw/zinc/58/53/60/344585360.db2.gz OAMHBIKEJQXHOU-MCIGGMRASA-N 0 0 194.322 1.914 10 30 ADEERN C=C[C@H](NN)[C@@H]1CC[C@H](C)C1 229209771 344585577 /nfs/dbraw/zinc/58/55/77/344585577.db2.gz FBUKKBHYJUZUFI-YIZRAAEISA-N 0 0 154.257 1.441 10 30 ADEERN C=C[C@@H](C)NCC(F)F 229210048 344585688 /nfs/dbraw/zinc/58/56/88/344585688.db2.gz WMFWPXTUWJLVJP-RXMQYKEDSA-N 0 0 135.157 1.416 10 30 ADEERN Cc1cc(C#N)ccc1C[S@@](C)=O 229199123 344585718 /nfs/dbraw/zinc/58/57/18/344585718.db2.gz HCVAFHNNDHCBJQ-CYBMUJFWSA-N 0 0 193.271 1.745 10 30 ADEERN Cc1cc(C#N)ccc1C[S@](C)=O 229199141 344585769 /nfs/dbraw/zinc/58/57/69/344585769.db2.gz HCVAFHNNDHCBJQ-ZDUSSCGKSA-N 0 0 193.271 1.745 10 30 ADEERN C=C[C@H](C)NCC(F)F 229210062 344585792 /nfs/dbraw/zinc/58/57/92/344585792.db2.gz WMFWPXTUWJLVJP-YFKPBYRVSA-N 0 0 135.157 1.416 10 30 ADEERN C=C[C@H](NN)[C@H]1CC[C@H](C)C1 229209762 344585809 /nfs/dbraw/zinc/58/58/09/344585809.db2.gz FBUKKBHYJUZUFI-CIUDSAMLSA-N 0 0 154.257 1.441 10 30 ADEERN C=C[C@H](NN)[C@@H]1CC[C@@H](C)C1 229209766 344585911 /nfs/dbraw/zinc/58/59/11/344585911.db2.gz FBUKKBHYJUZUFI-HLTSFMKQSA-N 0 0 154.257 1.441 10 30 ADEERN C=C[C@H](NN)[C@H]1CC[C@@H](C)C1 229209754 344585944 /nfs/dbraw/zinc/58/59/44/344585944.db2.gz FBUKKBHYJUZUFI-VGMNWLOBSA-N 0 0 154.257 1.441 10 30 ADEERN [N-]=[N+]=Nc1ncc([N+](=O)[O-])s1 229214409 344586243 /nfs/dbraw/zinc/58/62/43/344586243.db2.gz TZNUFGZVTGMKLC-UHFFFAOYSA-N 0 0 171.141 1.993 10 30 ADEERN [N-]=[N+]=Nc1cncnc1 229214527 344586488 /nfs/dbraw/zinc/58/64/88/344586488.db2.gz UCPNZTZUYHRUPQ-UHFFFAOYSA-N 0 0 121.103 1.418 10 30 ADEERN C=C[C@H](C)Nc1nccnc1C#N 229228082 344586763 /nfs/dbraw/zinc/58/67/63/344586763.db2.gz ZLPSQRAVMJQKPF-ZETCQYMHSA-N 0 0 174.207 1.335 10 30 ADEERN C=C[C@@H](C)Nc1nccnc1C#N 229228078 344586764 /nfs/dbraw/zinc/58/67/64/344586764.db2.gz ZLPSQRAVMJQKPF-SSDOTTSWSA-N 0 0 174.207 1.335 10 30 ADEERN C=C[C@H](C)N1CCC(=O)[C@@H](C)C1 229231145 344586776 /nfs/dbraw/zinc/58/67/76/344586776.db2.gz QHNULNVIKTZNSY-IUCAKERBSA-N 0 0 167.252 1.472 10 30 ADEERN C=C[C@H](C)Nc1cnccc1C#N 229227799 344586798 /nfs/dbraw/zinc/58/67/98/344586798.db2.gz OVWCBEREMMKSTJ-QMMMGPOBSA-N 0 0 173.219 1.940 10 30 ADEERN C=C[C@H](C)Nc1cnc(C#N)cn1 229227858 344586800 /nfs/dbraw/zinc/58/68/00/344586800.db2.gz DPPXYCRFFYVZQH-ZETCQYMHSA-N 0 0 174.207 1.335 10 30 ADEERN C=C[C@@H](C)N1CCC(=O)[C@@H](C)C1 229231155 344586830 /nfs/dbraw/zinc/58/68/30/344586830.db2.gz QHNULNVIKTZNSY-DTWKUNHWSA-N 0 0 167.252 1.472 10 30 ADEERN C=C[C@@H](C)Nc1cnc(C#N)cn1 229227848 344586856 /nfs/dbraw/zinc/58/68/56/344586856.db2.gz DPPXYCRFFYVZQH-SSDOTTSWSA-N 0 0 174.207 1.335 10 30 ADEERN C=C[C@@H](C)Nc1cnccc1C#N 229227788 344586890 /nfs/dbraw/zinc/58/68/90/344586890.db2.gz OVWCBEREMMKSTJ-MRVPVSSYSA-N 0 0 173.219 1.940 10 30 ADEERN C=C[C@H](C)N/C(=N\C#N)SC 229228040 344586897 /nfs/dbraw/zinc/58/68/97/344586897.db2.gz YMIWFCKQIINNPS-LURJTMIESA-N 0 0 169.253 1.351 10 30 ADEERN C=C[C@H](C)Nc1cccnc1C#N 229228097 344586906 /nfs/dbraw/zinc/58/69/06/344586906.db2.gz PLSZPBUWUHOZHS-QMMMGPOBSA-N 0 0 173.219 1.940 10 30 ADEERN C=C[C@@H](C)Nc1cccnc1C#N 229228090 344586915 /nfs/dbraw/zinc/58/69/15/344586915.db2.gz PLSZPBUWUHOZHS-MRVPVSSYSA-N 0 0 173.219 1.940 10 30 ADEERN C=C[C@@H](C)N/C(=N\C#N)SC 229228052 344586964 /nfs/dbraw/zinc/58/69/64/344586964.db2.gz YMIWFCKQIINNPS-ZCFIWIBFSA-N 0 0 169.253 1.351 10 30 ADEERN C=C[C@H](C)Nc1nccnc1C 229242831 344587371 /nfs/dbraw/zinc/58/73/71/344587371.db2.gz HFYLTZWTDUOKHW-ZETCQYMHSA-N 0 0 163.224 1.771 10 30 ADEERN C=C[C@@H](C)Nc1ccncn1 229242379 344587389 /nfs/dbraw/zinc/58/73/89/344587389.db2.gz XBGJQEDYDZMKMT-SSDOTTSWSA-N 0 0 149.197 1.463 10 30 ADEERN C=C[C@@H](C)Nc1cc(OC)nc(C)n1 229242076 344587498 /nfs/dbraw/zinc/58/74/98/344587498.db2.gz IGPRAINXXDILAY-SSDOTTSWSA-N 0 0 193.250 1.780 10 30 ADEERN C=C[C@H](C)Nc1ccncn1 229242389 344587502 /nfs/dbraw/zinc/58/75/02/344587502.db2.gz XBGJQEDYDZMKMT-ZETCQYMHSA-N 0 0 149.197 1.463 10 30 ADEERN C=C[C@H](C)Nc1cc(OC)nc(C)n1 229242067 344587549 /nfs/dbraw/zinc/58/75/49/344587549.db2.gz IGPRAINXXDILAY-ZETCQYMHSA-N 0 0 193.250 1.780 10 30 ADEERN C=C[C@@H](C)Nc1nccnc1C 229242825 344587581 /nfs/dbraw/zinc/58/75/81/344587581.db2.gz HFYLTZWTDUOKHW-SSDOTTSWSA-N 0 0 163.224 1.771 10 30 ADEERN CSCCCC[NH2+]CCC#N 229246303 344587883 /nfs/dbraw/zinc/58/78/83/344587883.db2.gz HATFKTXGTDWBFU-UHFFFAOYSA-N 0 0 172.297 1.633 10 30 ADEERN C=C(C)[C@H](NN)[C@H]1C[C@H]1C 229274074 344588359 /nfs/dbraw/zinc/58/83/59/344588359.db2.gz UZMHQFFHNGKORX-CSMHCCOUSA-N 0 0 140.230 1.050 10 30 ADEERN C=C(C)[C@H](NN)[C@@H]1C[C@H]1C 229274088 344588573 /nfs/dbraw/zinc/58/85/73/344588573.db2.gz UZMHQFFHNGKORX-PRJMDXOYSA-N 0 0 140.230 1.050 10 30 ADEERN C=C(C)[C@H](NN)[C@@H]1C[C@@H]1C 229274099 344588585 /nfs/dbraw/zinc/58/85/85/344588585.db2.gz UZMHQFFHNGKORX-RNJXMRFFSA-N 0 0 140.230 1.050 10 30 ADEERN C=C(C)[C@H](NN)[C@H]1C[C@@H]1C 229274083 344588612 /nfs/dbraw/zinc/58/86/12/344588612.db2.gz UZMHQFFHNGKORX-FXQIFTODSA-N 0 0 140.230 1.050 10 30 ADEERN C=C[C@H](C)Nc1nc(N)ns1 229298250 344589540 /nfs/dbraw/zinc/58/95/40/344589540.db2.gz UTNWXLSHTHOQLM-BYPYZUCNSA-N 0 0 170.241 1.107 10 30 ADEERN C#CCNc1nnc(Cl)c(C)c1C 229299421 344589551 /nfs/dbraw/zinc/58/95/51/344589551.db2.gz GAKKDBWXQBQRCR-UHFFFAOYSA-N 0 0 195.653 1.792 10 30 ADEERN C#CCNc1nc(C)c(C)nc1Cl 229299359 344589567 /nfs/dbraw/zinc/58/95/67/344589567.db2.gz SZKFEYXAAQNHFU-UHFFFAOYSA-N 0 0 195.653 1.792 10 30 ADEERN C=C[C@@H](C)Nc1nc(N)ns1 229298239 344589635 /nfs/dbraw/zinc/58/96/35/344589635.db2.gz UTNWXLSHTHOQLM-SCSAIBSYSA-N 0 0 170.241 1.107 10 30 ADEERN C#CCNc1cc(C#N)cc(Cl)n1 229299258 344589652 /nfs/dbraw/zinc/58/96/52/344589652.db2.gz XGNDKQZQFWVYLM-UHFFFAOYSA-N 0 0 191.621 1.652 10 30 ADEERN C#CCNc1nc(F)c(F)cc1F 229299544 344589657 /nfs/dbraw/zinc/58/96/57/344589657.db2.gz OBRGPRANBUYBDE-UHFFFAOYSA-N 0 0 186.136 1.544 10 30 ADEERN C#CCNc1nc(C)nc(Cl)c1C 229299437 344589664 /nfs/dbraw/zinc/58/96/64/344589664.db2.gz SPEYKOIUQXZUJE-UHFFFAOYSA-N 0 0 195.653 1.792 10 30 ADEERN C#CCNc1cc(Cl)ncn1 229299558 344589670 /nfs/dbraw/zinc/58/96/70/344589670.db2.gz HGJODKFXUUQNOQ-UHFFFAOYSA-N 0 0 167.599 1.175 10 30 ADEERN C=CCNc1ccnc(F)c1 229298816 344589685 /nfs/dbraw/zinc/58/96/85/344589685.db2.gz SNXMQKXFQCHCLB-UHFFFAOYSA-N 0 0 152.172 1.819 10 30 ADEERN C=C[C@H](C)Nc1cnc(N)cn1 229299171 344589740 /nfs/dbraw/zinc/58/97/40/344589740.db2.gz RQPLVSSFMJXHIN-LURJTMIESA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@@H](C)Nc1cnc(N)cn1 229299162 344589768 /nfs/dbraw/zinc/58/97/68/344589768.db2.gz RQPLVSSFMJXHIN-ZCFIWIBFSA-N 0 0 164.212 1.045 10 30 ADEERN C#CCNc1ccnc(F)c1 229299693 344589794 /nfs/dbraw/zinc/58/97/94/344589794.db2.gz JUWFEUDTANJXRV-UHFFFAOYSA-N 0 0 150.156 1.266 10 30 ADEERN C#CCCNc1ncnc(Cl)c1C 229302450 344590034 /nfs/dbraw/zinc/59/00/34/344590034.db2.gz XQYVSOKHVROTOR-UHFFFAOYSA-N 0 0 195.653 1.874 10 30 ADEERN C#CCCNc1ccnc(F)c1 229302366 344590067 /nfs/dbraw/zinc/59/00/67/344590067.db2.gz ISJOTKRSHIHDMQ-UHFFFAOYSA-N 0 0 164.183 1.656 10 30 ADEERN C#CC(C)(C)Nc1cc(Cl)ncn1 229303473 344590070 /nfs/dbraw/zinc/59/00/70/344590070.db2.gz SKNDAQQTTGGIMI-UHFFFAOYSA-N 0 0 195.653 1.954 10 30 ADEERN C#CCNc1nsnc1Cl 229300108 344590073 /nfs/dbraw/zinc/59/00/73/344590073.db2.gz RSDIRBCAOLOXFL-UHFFFAOYSA-N 0 0 173.628 1.237 10 30 ADEERN C#CC(C)(C)Nc1cc(F)ncn1 229303359 344590079 /nfs/dbraw/zinc/59/00/79/344590079.db2.gz HMDRGOFWXHWHKR-UHFFFAOYSA-N 0 0 179.198 1.439 10 30 ADEERN C#CCCNc1nc(Cl)ncc1F 229302298 344590092 /nfs/dbraw/zinc/59/00/92/344590092.db2.gz KBXSMUKTZZBMEM-UHFFFAOYSA-N 0 0 199.616 1.704 10 30 ADEERN C#CCNc1ncnc(Cl)c1OC 229299846 344590102 /nfs/dbraw/zinc/59/01/02/344590102.db2.gz KQBYDOKHDYRJPI-UHFFFAOYSA-N 0 0 197.625 1.184 10 30 ADEERN C#CCNc1cc(Cl)nc(CC)n1 229300174 344590164 /nfs/dbraw/zinc/59/01/64/344590164.db2.gz WZJOETLGCJZXMW-UHFFFAOYSA-N 0 0 195.653 1.738 10 30 ADEERN C#CCNc1ncnc(Cl)c1C 229299784 344590203 /nfs/dbraw/zinc/59/02/03/344590203.db2.gz LAMAWHQBDGXGBX-UHFFFAOYSA-N 0 0 181.626 1.484 10 30 ADEERN C#CCCNc1cc(Cl)ncn1 229302230 344590275 /nfs/dbraw/zinc/59/02/75/344590275.db2.gz IUGINYJLEBMISM-UHFFFAOYSA-N 0 0 181.626 1.565 10 30 ADEERN C#CC(C)(C)Nc1nccnc1Cl 229304107 344590279 /nfs/dbraw/zinc/59/02/79/344590279.db2.gz JYSZZPBCKDUHFE-UHFFFAOYSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC(C)(C)Nc1cncc(Cl)n1 229304097 344590294 /nfs/dbraw/zinc/59/02/94/344590294.db2.gz CRWYAFMRTOXOMP-UHFFFAOYSA-N 0 0 195.653 1.954 10 30 ADEERN C#CCCNc1nsnc1Cl 229302788 344590334 /nfs/dbraw/zinc/59/03/34/344590334.db2.gz GGGMLKSVWJYOKV-UHFFFAOYSA-N 0 0 187.655 1.627 10 30 ADEERN C#CCCNc1nc(Cl)ncc1C 229302866 344590366 /nfs/dbraw/zinc/59/03/66/344590366.db2.gz MAYKWTGVKBJXBU-UHFFFAOYSA-N 0 0 195.653 1.874 10 30 ADEERN C=C[C@H](C)Nc1ncncc1N 229316585 344590602 /nfs/dbraw/zinc/59/06/02/344590602.db2.gz MDMFWPDELGRLCL-LURJTMIESA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@H](C)Nc1ncc(N)cn1 229314497 344590643 /nfs/dbraw/zinc/59/06/43/344590643.db2.gz MBAPBYFIVNRZIR-LURJTMIESA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@H](C)Nc1ccc(N)cn1 229314860 344590670 /nfs/dbraw/zinc/59/06/70/344590670.db2.gz IHLUANLPGKKFEO-ZETCQYMHSA-N 0 0 163.224 1.650 10 30 ADEERN C=C[C@H](C)Nc1ccc(N)nc1 229314913 344590792 /nfs/dbraw/zinc/59/07/92/344590792.db2.gz TZEJJPPVBJDJCI-ZETCQYMHSA-N 0 0 163.224 1.650 10 30 ADEERN C=C[C@H](C)Nc1c(N)c(C)nn1CC 229316839 344590803 /nfs/dbraw/zinc/59/08/03/344590803.db2.gz VZMXSRDRFHENEN-ZETCQYMHSA-N 0 0 194.282 1.780 10 30 ADEERN C=C[C@H](C)NC(=O)c1sccc1N 229312310 344590845 /nfs/dbraw/zinc/59/08/45/344590845.db2.gz GLAIFRWPWYCNFS-LURJTMIESA-N 0 0 196.275 1.635 10 30 ADEERN C=C[C@H](C)Nc1c(N)c(C)nn1C 229315960 344590906 /nfs/dbraw/zinc/59/09/06/344590906.db2.gz VZOGOXLRBARBTG-LURJTMIESA-N 0 0 180.255 1.297 10 30 ADEERN C=C(Cl)CNc1cc(F)ncn1 229315266 344590918 /nfs/dbraw/zinc/59/09/18/344590918.db2.gz ZFGWZTJXXWVXKQ-UHFFFAOYSA-N 0 0 187.605 1.780 10 30 ADEERN C=C[C@@H](C)Nc1ncncc1N 229316576 344590960 /nfs/dbraw/zinc/59/09/60/344590960.db2.gz MDMFWPDELGRLCL-ZCFIWIBFSA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@@H](C)Nc1ccc(N)cn1 229314850 344590962 /nfs/dbraw/zinc/59/09/62/344590962.db2.gz IHLUANLPGKKFEO-SSDOTTSWSA-N 0 0 163.224 1.650 10 30 ADEERN C=C[C@@H](C)Nc1c(N)c(C)nn1C 229315950 344590977 /nfs/dbraw/zinc/59/09/77/344590977.db2.gz VZOGOXLRBARBTG-ZCFIWIBFSA-N 0 0 180.255 1.297 10 30 ADEERN C=C[C@@H](C)Nc1ncc(N)cn1 229314486 344590989 /nfs/dbraw/zinc/59/09/89/344590989.db2.gz MBAPBYFIVNRZIR-ZCFIWIBFSA-N 0 0 164.212 1.045 10 30 ADEERN C=C[C@@H](C)NC(=O)c1sccc1N 229312298 344591009 /nfs/dbraw/zinc/59/10/09/344591009.db2.gz GLAIFRWPWYCNFS-ZCFIWIBFSA-N 0 0 196.275 1.635 10 30 ADEERN C#CC[C@@H](CC)Nc1cc(F)ncn1 229317632 344591181 /nfs/dbraw/zinc/59/11/81/344591181.db2.gz VDFKGIKRSPBQMD-MRVPVSSYSA-N 0 0 193.225 1.830 10 30 ADEERN CC#CCNc1nc(Cl)ncc1C 229322970 344591182 /nfs/dbraw/zinc/59/11/82/344591182.db2.gz CYEZJPBMUCQVFK-UHFFFAOYSA-N 0 0 195.653 1.874 10 30 ADEERN C#CC(=O)Nc1cccnc1Cl 229317083 344591191 /nfs/dbraw/zinc/59/11/91/344591191.db2.gz QZJJZTDMPPEMBD-UHFFFAOYSA-N 0 0 180.594 1.307 10 30 ADEERN CC#CCNc1nc(Cl)ncc1F 229322355 344591198 /nfs/dbraw/zinc/59/11/98/344591198.db2.gz UBAVMEVVOWTPCL-UHFFFAOYSA-N 0 0 199.616 1.704 10 30 ADEERN C=C[C@H](C)Nc1ncnc(Cl)c1N 229317114 344591244 /nfs/dbraw/zinc/59/12/44/344591244.db2.gz LLWJVIJWPCPPCZ-YFKPBYRVSA-N 0 0 198.657 1.699 10 30 ADEERN C=C[C@@H](C)Nc1ncnc(OC)c1N 229316945 344591249 /nfs/dbraw/zinc/59/12/49/344591249.db2.gz UTEUAVSMSYAOSW-ZCFIWIBFSA-N 0 0 194.238 1.054 10 30 ADEERN CC#CCNc1nccnc1Cl 229322894 344591270 /nfs/dbraw/zinc/59/12/70/344591270.db2.gz JNXDRDIOZVXZEL-UHFFFAOYSA-N 0 0 181.626 1.565 10 30 ADEERN C=C[C@H](C)Nc1cccnc1N 229317435 344591275 /nfs/dbraw/zinc/59/12/75/344591275.db2.gz XLDNFWNYLVPSCM-ZETCQYMHSA-N 0 0 163.224 1.650 10 30 ADEERN CC#CCNc1ncnc(Cl)c1C 229322540 344591279 /nfs/dbraw/zinc/59/12/79/344591279.db2.gz QIELPCSUSDSFSR-UHFFFAOYSA-N 0 0 195.653 1.874 10 30 ADEERN C=C[C@@H](C)Nc1cccnc1N 229317428 344591288 /nfs/dbraw/zinc/59/12/88/344591288.db2.gz XLDNFWNYLVPSCM-SSDOTTSWSA-N 0 0 163.224 1.650 10 30 ADEERN C=C[C@@H](C)Nc1c(N)c(C)nn1CC 229316847 344591296 /nfs/dbraw/zinc/59/12/96/344591296.db2.gz VZMXSRDRFHENEN-SSDOTTSWSA-N 0 0 194.282 1.780 10 30 ADEERN C#CC(=O)Nc1cnccc1Cl 229323922 344591304 /nfs/dbraw/zinc/59/13/04/344591304.db2.gz PEHZKBUSLHYDSC-UHFFFAOYSA-N 0 0 180.594 1.307 10 30 ADEERN C=C[C@H](C)Nc1ncnc(OC)c1N 229316935 344591305 /nfs/dbraw/zinc/59/13/05/344591305.db2.gz UTEUAVSMSYAOSW-LURJTMIESA-N 0 0 194.238 1.054 10 30 ADEERN CC#CCNc1cc(Cl)ncn1 229322279 344591308 /nfs/dbraw/zinc/59/13/08/344591308.db2.gz OMMFCIZVLFJBTL-UHFFFAOYSA-N 0 0 181.626 1.565 10 30 ADEERN CC#CCNc1cc(C)nc(Cl)n1 229321845 344591415 /nfs/dbraw/zinc/59/14/15/344591415.db2.gz ACBXKOZMSMZKKH-UHFFFAOYSA-N 0 0 195.653 1.874 10 30 ADEERN C#CC[C@H](CC)Nc1cc(F)ncn1 229317643 344591331 /nfs/dbraw/zinc/59/13/31/344591331.db2.gz VDFKGIKRSPBQMD-QMMMGPOBSA-N 0 0 193.225 1.830 10 30 ADEERN CC#CCNc1cccc(F)n1 229322879 344591341 /nfs/dbraw/zinc/59/13/41/344591341.db2.gz VRAXSTWHLFLHSL-UHFFFAOYSA-N 0 0 164.183 1.656 10 30 ADEERN CC#CCNc1ccnc(F)c1 229322449 344591352 /nfs/dbraw/zinc/59/13/52/344591352.db2.gz IMBKYVXOAAZGRG-UHFFFAOYSA-N 0 0 164.183 1.656 10 30 ADEERN C=C[C@@H](C)Nc1cc(F)ncn1 229319646 344591387 /nfs/dbraw/zinc/59/13/87/344591387.db2.gz HUDVFRDYMLNYCP-ZCFIWIBFSA-N 0 0 167.187 1.602 10 30 ADEERN CC#CCNc1nsnc1Cl 229322867 344591409 /nfs/dbraw/zinc/59/14/09/344591409.db2.gz NMCKULAJGOIRGC-UHFFFAOYSA-N 0 0 187.655 1.627 10 30 ADEERN C=C[C@H](C)Nc1cc(F)ncn1 229319657 344591438 /nfs/dbraw/zinc/59/14/38/344591438.db2.gz HUDVFRDYMLNYCP-LURJTMIESA-N 0 0 167.187 1.602 10 30 ADEERN C=C[C@@H](C)Nc1ncnc(Cl)c1N 229317103 344591447 /nfs/dbraw/zinc/59/14/47/344591447.db2.gz LLWJVIJWPCPPCZ-RXMQYKEDSA-N 0 0 198.657 1.699 10 30 ADEERN C#C[C@@H](C)Nc1ncnc(Cl)c1C 229336084 344591739 /nfs/dbraw/zinc/59/17/39/344591739.db2.gz OOEAHDSXBXYHEN-ZCFIWIBFSA-N 0 0 195.653 1.872 10 30 ADEERN C#C[C@@H](C)Nc1cc(C)nc(Cl)n1 229334983 344591752 /nfs/dbraw/zinc/59/17/52/344591752.db2.gz LGIHZFPVWXANAP-ZCFIWIBFSA-N 0 0 195.653 1.872 10 30 ADEERN C#C[C@@H](C)Nc1cc(Cl)ncn1 229335649 344591781 /nfs/dbraw/zinc/59/17/81/344591781.db2.gz UKUQGBMFFIFYHY-ZCFIWIBFSA-N 0 0 181.626 1.564 10 30 ADEERN C#CC[C@H](C)Nc1cc(Cl)ncn1 229327214 344591784 /nfs/dbraw/zinc/59/17/84/344591784.db2.gz XDYGAENPRKQUHR-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC[C@H](C)Nc1cc(F)ncn1 229327112 344591806 /nfs/dbraw/zinc/59/18/06/344591806.db2.gz SFIWEOZZCVPHLP-ZETCQYMHSA-N 0 0 179.198 1.439 10 30 ADEERN C#C[C@H](C)Nc1cc(C)nc(Cl)n1 229334994 344591811 /nfs/dbraw/zinc/59/18/11/344591811.db2.gz LGIHZFPVWXANAP-LURJTMIESA-N 0 0 195.653 1.872 10 30 ADEERN C#C[C@@H](C)Nc1ccnc(F)c1 229335921 344591812 /nfs/dbraw/zinc/59/18/12/344591812.db2.gz KUNBBVMGBKVPPF-SSDOTTSWSA-N 0 0 164.183 1.654 10 30 ADEERN C#C[C@@H](C)Nc1nc(Cl)ncc1F 229335784 344591816 /nfs/dbraw/zinc/59/18/16/344591816.db2.gz OLGPFXPSHRKKIK-RXMQYKEDSA-N 0 0 199.616 1.703 10 30 ADEERN C#CC[C@H](C)Nc1nccnc1Cl 229328049 344591817 /nfs/dbraw/zinc/59/18/17/344591817.db2.gz GCEDYNNRSWHTOW-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN C#C[C@@H](C)Nc1nccnc1Cl 229336714 344591828 /nfs/dbraw/zinc/59/18/28/344591828.db2.gz RLQXKGJCLAFFTM-ZCFIWIBFSA-N 0 0 181.626 1.564 10 30 ADEERN C#C[C@H](C)Nc1cc(Cl)ncn1 229335659 344591839 /nfs/dbraw/zinc/59/18/39/344591839.db2.gz UKUQGBMFFIFYHY-LURJTMIESA-N 0 0 181.626 1.564 10 30 ADEERN C#C[C@H](C)Nc1cccc(F)n1 229336695 344591847 /nfs/dbraw/zinc/59/18/47/344591847.db2.gz RCJMVPQCZKWCIV-ZETCQYMHSA-N 0 0 164.183 1.654 10 30 ADEERN C#C[C@H](C)Nc1ncnc(Cl)c1C 229336094 344591849 /nfs/dbraw/zinc/59/18/49/344591849.db2.gz OOEAHDSXBXYHEN-LURJTMIESA-N 0 0 195.653 1.872 10 30 ADEERN C#C[C@H](C)Nc1nc(Cl)ncc1F 229335793 344591859 /nfs/dbraw/zinc/59/18/59/344591859.db2.gz OLGPFXPSHRKKIK-YFKPBYRVSA-N 0 0 199.616 1.703 10 30 ADEERN C#C[C@H](C)Nc1ccnc(F)c1 229335931 344591863 /nfs/dbraw/zinc/59/18/63/344591863.db2.gz KUNBBVMGBKVPPF-ZETCQYMHSA-N 0 0 164.183 1.654 10 30 ADEERN C#C[C@@H](C)Nc1cccc(F)n1 229336682 344591875 /nfs/dbraw/zinc/59/18/75/344591875.db2.gz RCJMVPQCZKWCIV-SSDOTTSWSA-N 0 0 164.183 1.654 10 30 ADEERN CC#CCCNc1cc(Cl)ncn1 229331077 344591885 /nfs/dbraw/zinc/59/18/85/344591885.db2.gz ZBRCAAVBGQZIHU-UHFFFAOYSA-N 0 0 195.653 1.955 10 30 ADEERN C#CC(=O)Nc1cnc(Cl)c(C)c1 229328621 344591905 /nfs/dbraw/zinc/59/19/05/344591905.db2.gz IHMFVZVXJXORAH-UHFFFAOYSA-N 0 0 194.621 1.615 10 30 ADEERN C#C[C@@H](C)Nc1nc(Cl)ncc1C 229336857 344591913 /nfs/dbraw/zinc/59/19/13/344591913.db2.gz ROQHXHDVPRRETJ-SSDOTTSWSA-N 0 0 195.653 1.872 10 30 ADEERN C#CC[C@@H](C)Nc1nccnc1Cl 229328038 344591914 /nfs/dbraw/zinc/59/19/14/344591914.db2.gz GCEDYNNRSWHTOW-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN CC#CCCNc1nccnc1Cl 229331664 344591924 /nfs/dbraw/zinc/59/19/24/344591924.db2.gz OVGTYOYCXRNPQJ-UHFFFAOYSA-N 0 0 195.653 1.955 10 30 ADEERN CC(C)[C@](C)(O)CN1CCC[C@@H]1C#N 229342864 344592045 /nfs/dbraw/zinc/59/20/45/344592045.db2.gz PVKHOBVDZUBOMU-GHMZBOCLSA-N 0 0 196.294 1.381 10 30 ADEERN CC(C)[C@@](C)(O)CN1CCC[C@@H]1C#N 229342850 344592237 /nfs/dbraw/zinc/59/22/37/344592237.db2.gz PVKHOBVDZUBOMU-MNOVXSKESA-N 0 0 196.294 1.381 10 30 ADEERN CC(C)=CCNC(=O)[C@@H](C)S 229372781 344593200 /nfs/dbraw/zinc/59/32/00/344593200.db2.gz IEPOOCFOKUQJRQ-SSDOTTSWSA-N 0 0 173.281 1.387 10 30 ADEERN C#C[C@@H](C)N[C@@H](C)c1ncc(C)o1 229406197 344593966 /nfs/dbraw/zinc/59/39/66/344593966.db2.gz MRFDGOALMDRTMN-APPZFPTMSA-N 0 0 178.235 1.655 10 30 ADEERN C[C@@H]1C[C@@H](C)[C@@H](C)N(CC#N)C1 229412452 344594175 /nfs/dbraw/zinc/59/41/75/344594175.db2.gz AFBUTYHJAOPBJG-OPRDCNLKSA-N 0 0 166.268 1.876 10 30 ADEERN C#C[C@@H](C)N[C@H](C)c1ncc(C)o1 229406232 344594246 /nfs/dbraw/zinc/59/42/46/344594246.db2.gz MRFDGOALMDRTMN-VXNVDRBHSA-N 0 0 178.235 1.655 10 30 ADEERN C#C[C@H](C)N[C@H](C)c1ncc(C)o1 229406245 344594304 /nfs/dbraw/zinc/59/43/04/344594304.db2.gz MRFDGOALMDRTMN-IONNQARKSA-N 0 0 178.235 1.655 10 30 ADEERN C[C@H]1C[C@@H](C)CN(C(=O)CC#N)[C@@H]1C 229408482 344594327 /nfs/dbraw/zinc/59/43/27/344594327.db2.gz PNZPQMRZVYWTCT-KXUCPTDWSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@H]1C[C@@H](C)CN(CC#N)[C@@H]1C 229412470 344594357 /nfs/dbraw/zinc/59/43/57/344594357.db2.gz AFBUTYHJAOPBJG-KXUCPTDWSA-N 0 0 166.268 1.876 10 30 ADEERN C#C[C@H](C)N[C@@H](C)c1ncc(C)o1 229406216 344594505 /nfs/dbraw/zinc/59/45/05/344594505.db2.gz MRFDGOALMDRTMN-CBAPKCEASA-N 0 0 178.235 1.655 10 30 ADEERN C[C@@H]1C[C@@H](C)[C@@H](C)N(C(=O)CC#N)C1 229408463 344594542 /nfs/dbraw/zinc/59/45/42/344594542.db2.gz PNZPQMRZVYWTCT-OPRDCNLKSA-N 0 0 194.278 1.793 10 30 ADEERN CO[C@H](C)[C@@](C)(Br)C#N 229424728 344594677 /nfs/dbraw/zinc/59/46/77/344594677.db2.gz WYBWVVDVSJYGKY-RITPCOANSA-N 0 0 192.056 1.698 10 30 ADEERN CO[C@@H](C)[C@@](C)(Br)C#N 229424710 344594733 /nfs/dbraw/zinc/59/47/33/344594733.db2.gz WYBWVVDVSJYGKY-WDSKDSINSA-N 0 0 192.056 1.698 10 30 ADEERN CO[C@@H](C)[C@](C)(Br)C#N 229424740 344595027 /nfs/dbraw/zinc/59/50/27/344595027.db2.gz WYBWVVDVSJYGKY-NTSWFWBYSA-N 0 0 192.056 1.698 10 30 ADEERN CO[C@H](C)[C@](C)(Br)C#N 229424752 344595041 /nfs/dbraw/zinc/59/50/41/344595041.db2.gz WYBWVVDVSJYGKY-PHDIDXHHSA-N 0 0 192.056 1.698 10 30 ADEERN CO[C@@H](C)[C@](C)(O)C1(C#N)CCC1 229436582 344595256 /nfs/dbraw/zinc/59/52/56/344595256.db2.gz FREIDLUTYCCWQB-IUCAKERBSA-N 0 0 183.251 1.466 10 30 ADEERN CO[C@H](C)[C@](C)(O)C1(C#N)CCC1 229436595 344595298 /nfs/dbraw/zinc/59/52/98/344595298.db2.gz FREIDLUTYCCWQB-BDAKNGLRSA-N 0 0 183.251 1.466 10 30 ADEERN CO[C@H](C)[C@@](C)(O)C1(C#N)CCC1 229436573 344595312 /nfs/dbraw/zinc/59/53/12/344595312.db2.gz FREIDLUTYCCWQB-RKDXNWHRSA-N 0 0 183.251 1.466 10 30 ADEERN CO[C@@H](C)[C@@](C)(O)C1(C#N)CCC1 229436562 344595476 /nfs/dbraw/zinc/59/54/76/344595476.db2.gz FREIDLUTYCCWQB-DTWKUNHWSA-N 0 0 183.251 1.466 10 30 ADEERN CO[C@@H](C)/C(C)=C\C(C)=O 229441547 344595969 /nfs/dbraw/zinc/59/59/69/344595969.db2.gz CGRKQIKOOCYPLO-SLGIHZDVSA-N 0 0 142.198 1.557 10 30 ADEERN CO[C@H](C)/C(C)=C\C(C)=O 229441556 344595988 /nfs/dbraw/zinc/59/59/88/344595988.db2.gz CGRKQIKOOCYPLO-RPSMYOMKSA-N 0 0 142.198 1.557 10 30 ADEERN N#CCOCCC1CCC1 229466853 344596773 /nfs/dbraw/zinc/59/67/73/344596773.db2.gz LLOHFWRGTOROSL-UHFFFAOYSA-N 0 0 139.198 1.717 10 30 ADEERN CCC1(N[C@@H](C)C#N)CCC1 229485927 344597361 /nfs/dbraw/zinc/59/73/61/344597361.db2.gz WSIQBOLFTDBKGL-QMMMGPOBSA-N 0 0 152.241 1.821 10 30 ADEERN C#CCCC(=O)C=C 229479340 344597402 /nfs/dbraw/zinc/59/74/02/344597402.db2.gz DTDNXVUTYUVZME-UHFFFAOYSA-N 0 0 108.140 1.155 10 30 ADEERN C#C[C@H](NN)c1c(F)cccc1F 229489908 344597757 /nfs/dbraw/zinc/59/77/57/344597757.db2.gz DWLQSBOHZAVOBP-QMMMGPOBSA-N 0 0 182.173 1.102 10 30 ADEERN C=C(C)C(=O)Cc1ccco1 229488377 344597779 /nfs/dbraw/zinc/59/77/79/344597779.db2.gz JXDQXXRRQNLCJB-UHFFFAOYSA-N 0 0 150.177 1.967 10 30 ADEERN CC(=O)/C(C)=C/[C@H]1CCCO1 229488404 344597800 /nfs/dbraw/zinc/59/78/00/344597800.db2.gz WUPHKFWSMRPELP-XCODYQFDSA-N 0 0 154.209 1.701 10 30 ADEERN CCC1(NCC#N)CCC1 229491061 344597870 /nfs/dbraw/zinc/59/78/70/344597870.db2.gz HTSOGIMEEKKUFN-UHFFFAOYSA-N 0 0 138.214 1.432 10 30 ADEERN C#CC(=O)C1=CCCCC1 229488251 344597891 /nfs/dbraw/zinc/59/78/91/344597891.db2.gz CNOZVEOXXAYZGW-UHFFFAOYSA-N 0 0 134.178 1.689 10 30 ADEERN C=C(C)C(=O)[C@H](O)C(C)C 229489079 344597898 /nfs/dbraw/zinc/59/78/98/344597898.db2.gz IWLKWFPWGLHJJW-MRVPVSSYSA-N 0 0 142.198 1.149 10 30 ADEERN CC(=O)/C(C)=C/[C@@H]1CCCO1 229488397 344597900 /nfs/dbraw/zinc/59/79/00/344597900.db2.gz WUPHKFWSMRPELP-UCUJLANTSA-N 0 0 154.209 1.701 10 30 ADEERN C=C[C@H](NN)c1c(F)cccc1F 229488649 344597937 /nfs/dbraw/zinc/59/79/37/344597937.db2.gz YIGRJTRXKWKDKH-QMMMGPOBSA-N 0 0 184.189 1.655 10 30 ADEERN C=C(C)CC(=O)C(C)(C)O 229488765 344597946 /nfs/dbraw/zinc/59/79/46/344597946.db2.gz CUZCEEUDYZMKDE-UHFFFAOYSA-N 0 0 142.198 1.293 10 30 ADEERN C=C(C)C(=O)C1(O)CCCCC1 229489503 344597950 /nfs/dbraw/zinc/59/79/50/344597950.db2.gz GQDXAXJNXFAYMQ-UHFFFAOYSA-N 0 0 168.236 1.827 10 30 ADEERN C=C[C@@H](NN)c1c(F)cccc1F 229488659 344597958 /nfs/dbraw/zinc/59/79/58/344597958.db2.gz YIGRJTRXKWKDKH-MRVPVSSYSA-N 0 0 184.189 1.655 10 30 ADEERN C=C(C)C(=O)[C@@H](O)C(C)C 229489072 344598011 /nfs/dbraw/zinc/59/80/11/344598011.db2.gz IWLKWFPWGLHJJW-QMMMGPOBSA-N 0 0 142.198 1.149 10 30 ADEERN C#C[C@@H](NN)c1c(F)cccc1F 229489917 344598059 /nfs/dbraw/zinc/59/80/59/344598059.db2.gz DWLQSBOHZAVOBP-MRVPVSSYSA-N 0 0 182.173 1.102 10 30 ADEERN C#CCCC(=O)C=C(C)C 229488811 344598078 /nfs/dbraw/zinc/59/80/78/344598078.db2.gz MBHYZMZEHNECQO-UHFFFAOYSA-N 0 0 136.194 1.935 10 30 ADEERN CC[C@H](C#N)C(=O)NC1(CC)CCC1 229498395 344598285 /nfs/dbraw/zinc/59/82/85/344598285.db2.gz IZNSNNBTGDWKCS-SECBINFHSA-N 0 0 194.278 1.985 10 30 ADEERN C/C=C/C(=O)CC1CC1 229497741 344598413 /nfs/dbraw/zinc/59/84/13/344598413.db2.gz RPTDFWJZGJLGNG-NSCUHMNNSA-N 0 0 124.183 1.932 10 30 ADEERN CC[C@@H](C#N)C(=O)NC1(CC)CCC1 229498386 344598530 /nfs/dbraw/zinc/59/85/30/344598530.db2.gz IZNSNNBTGDWKCS-VIFPVBQESA-N 0 0 194.278 1.985 10 30 ADEERN C#C[C@@H](C)Nc1ccc(OC)nc1 229506820 344598842 /nfs/dbraw/zinc/59/88/42/344598842.db2.gz WTKLWYNGEQXCSI-MRVPVSSYSA-N 0 0 176.219 1.524 10 30 ADEERN CC[C@H](C#N)N1CCC(=O)[C@@H](C)C1 229504726 344598858 /nfs/dbraw/zinc/59/88/58/344598858.db2.gz NHRBFLOHECUIAP-DTWKUNHWSA-N 0 0 180.251 1.199 10 30 ADEERN O=C[C@H]1CCC2(CCCC2)O1 229503142 344598897 /nfs/dbraw/zinc/59/88/97/344598897.db2.gz MZXMESPHPSUGFH-MRVPVSSYSA-N 0 0 154.209 1.677 10 30 ADEERN O=C[C@@H]1CCC2(CCCC2)O1 229503124 344598920 /nfs/dbraw/zinc/59/89/20/344598920.db2.gz MZXMESPHPSUGFH-QMMMGPOBSA-N 0 0 154.209 1.677 10 30 ADEERN C#C[C@H](C)Nc1ccc(OC)nc1 229506810 344599012 /nfs/dbraw/zinc/59/90/12/344599012.db2.gz WTKLWYNGEQXCSI-QMMMGPOBSA-N 0 0 176.219 1.524 10 30 ADEERN C=CC(=O)C1=CCCCO1 229521418 344600057 /nfs/dbraw/zinc/60/00/57/344600057.db2.gz BJDRJVXBSFKMJL-UHFFFAOYSA-N 0 0 138.166 1.436 10 30 ADEERN C[C@H]1CC[C@@H](C(=O)C2=COCCC2)O1 229518797 344599972 /nfs/dbraw/zinc/59/99/72/344599972.db2.gz AAKGMCARSVEEJR-WPRPVWTQSA-N 0 0 196.246 1.817 10 30 ADEERN C[C@@H]1CC[C@H](C(=O)C2=COCCC2)O1 229518768 344600034 /nfs/dbraw/zinc/60/00/34/344600034.db2.gz AAKGMCARSVEEJR-PSASIEDQSA-N 0 0 196.246 1.817 10 30 ADEERN C[C@H]1CC[C@H](C(=O)C2=COCCC2)O1 229518778 344600177 /nfs/dbraw/zinc/60/01/77/344600177.db2.gz AAKGMCARSVEEJR-WCBMZHEXSA-N 0 0 196.246 1.817 10 30 ADEERN C[C@@H]1CC[C@@H](C(=O)C2=COCCC2)O1 229518790 344600204 /nfs/dbraw/zinc/60/02/04/344600204.db2.gz AAKGMCARSVEEJR-SCZZXKLOSA-N 0 0 196.246 1.817 10 30 ADEERN C=C(C)[C@@H](NN)c1ccc(F)cn1 229533381 344600538 /nfs/dbraw/zinc/60/05/38/344600538.db2.gz SDUFWQUKOZSMRF-SECBINFHSA-N 0 0 181.214 1.301 10 30 ADEERN C=C(C)[C@H](NN)c1ccc(F)cn1 229533388 344600931 /nfs/dbraw/zinc/60/09/31/344600931.db2.gz SDUFWQUKOZSMRF-VIFPVBQESA-N 0 0 181.214 1.301 10 30 ADEERN C#C[C@H](CC)Nc1ccn(C)n1 229541868 344601602 /nfs/dbraw/zinc/60/16/02/344601602.db2.gz VYRYKAJYIJMKNC-MRVPVSSYSA-N 0 0 163.224 1.244 10 30 ADEERN C#C[C@H](CC)Nc1cnn(C)c1 229541784 344601655 /nfs/dbraw/zinc/60/16/55/344601655.db2.gz MJQVFVJLGBWKMK-MRVPVSSYSA-N 0 0 163.224 1.244 10 30 ADEERN C#C[C@@H](CC)Nc1cnn(C)c1 229541778 344601790 /nfs/dbraw/zinc/60/17/90/344601790.db2.gz MJQVFVJLGBWKMK-QMMMGPOBSA-N 0 0 163.224 1.244 10 30 ADEERN C#C[C@@H](CC)Nc1ccn(C)n1 229541862 344601858 /nfs/dbraw/zinc/60/18/58/344601858.db2.gz VYRYKAJYIJMKNC-QMMMGPOBSA-N 0 0 163.224 1.244 10 30 ADEERN C#C[C@@H](C)NCC(=C)Cl 229555527 344602632 /nfs/dbraw/zinc/60/26/32/344602632.db2.gz HQOXADHAUVKNQA-SSDOTTSWSA-N 0 0 143.617 1.350 10 30 ADEERN C#C[C@@H](C)NCC(=C)Br 229555594 344602807 /nfs/dbraw/zinc/60/28/07/344602807.db2.gz XNTCWMOPTKPMFP-SSDOTTSWSA-N 0 0 188.068 1.506 10 30 ADEERN C#C[C@H](C)NCC(=C)Br 229555602 344602822 /nfs/dbraw/zinc/60/28/22/344602822.db2.gz XNTCWMOPTKPMFP-ZETCQYMHSA-N 0 0 188.068 1.506 10 30 ADEERN C#C[C@H](C)NCC(=C)Cl 229555535 344602943 /nfs/dbraw/zinc/60/29/43/344602943.db2.gz HQOXADHAUVKNQA-ZETCQYMHSA-N 0 0 143.617 1.350 10 30 ADEERN CCC1(NC(=O)CS)CCC1 229566779 344605477 /nfs/dbraw/zinc/60/54/77/344605477.db2.gz OUWSMHVFJYXRSX-UHFFFAOYSA-N 0 0 173.281 1.365 10 30 ADEERN Cc1cc(C#CCCCO)ccn1 229577536 344606350 /nfs/dbraw/zinc/60/63/50/344606350.db2.gz GFXKFHKKUHZRAP-UHFFFAOYSA-N 0 0 175.231 1.514 10 30 ADEERN C#CC[C@@H](NN)c1cscc1C 229598903 344607097 /nfs/dbraw/zinc/60/70/97/344607097.db2.gz CMESQMIGGUZZFW-SECBINFHSA-N 0 0 180.276 1.584 10 30 ADEERN CC#CC[C@H](NN)c1cscc1C 229597224 344607252 /nfs/dbraw/zinc/60/72/52/344607252.db2.gz ZTHYLYXSHLLBQY-JTQLQIEISA-N 0 0 194.303 1.974 10 30 ADEERN C=C[C@H](NN)c1cscc1C 229596359 344607323 /nfs/dbraw/zinc/60/73/23/344607323.db2.gz HFIUHELAENBIES-QMMMGPOBSA-N 0 0 168.265 1.747 10 30 ADEERN C#C[C@@H](NN)c1cscc1C 229597838 344607325 /nfs/dbraw/zinc/60/73/25/344607325.db2.gz SSWBNVPITRHJIB-MRVPVSSYSA-N 0 0 166.249 1.194 10 30 ADEERN CC#CC[C@H](NN)C1(C)CC1 229625033 344607636 /nfs/dbraw/zinc/60/76/36/344607636.db2.gz JCOQNADAHBLWAT-QMMMGPOBSA-N 0 0 152.241 1.032 10 30 ADEERN C=C(C)C[C@H]1COCCC1=O 229619252 344607641 /nfs/dbraw/zinc/60/76/41/344607641.db2.gz ATFNTNVGVHQJJT-QMMMGPOBSA-N 0 0 154.209 1.558 10 30 ADEERN C=C(C)[C@H](NN)c1cncs1 229637187 344607976 /nfs/dbraw/zinc/60/79/76/344607976.db2.gz HVIUGCQEZGOKRY-ZETCQYMHSA-N 0 0 169.253 1.224 10 30 ADEERN C=C(C)[C@@H](NN)c1cncs1 229637182 344608143 /nfs/dbraw/zinc/60/81/43/344608143.db2.gz HVIUGCQEZGOKRY-SSDOTTSWSA-N 0 0 169.253 1.224 10 30 ADEERN C=C(C)[C@H](NN)C1(C)CC1 229629409 344608168 /nfs/dbraw/zinc/60/81/68/344608168.db2.gz MAQBARNCOXHEFV-ZETCQYMHSA-N 0 0 140.230 1.195 10 30 ADEERN C=C(C)[C@@H](NN)C1(C)CC1 229629399 344608362 /nfs/dbraw/zinc/60/83/62/344608362.db2.gz MAQBARNCOXHEFV-SSDOTTSWSA-N 0 0 140.230 1.195 10 30 ADEERN CC[C@@H]1CCC[C@@]1(C#N)NC 229647000 344608575 /nfs/dbraw/zinc/60/85/75/344608575.db2.gz RVYSEZMDVBSJCL-BDAKNGLRSA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@H]1CCC[C@@]1(N)C#N 229646849 344608592 /nfs/dbraw/zinc/60/85/92/344608592.db2.gz GWVFETKTFWUXFZ-JGVFFNPUSA-N 0 0 138.214 1.418 10 30 ADEERN C[C@@](C#N)(NC1CC1)[C@@H]1CCOC1 229647229 344608596 /nfs/dbraw/zinc/60/85/96/344608596.db2.gz CXUVSBKKEAXXPI-SCZZXKLOSA-N 0 0 180.251 1.057 10 30 ADEERN C[C@](C#N)(NC1CC1)[C@@H]1CCOC1 229647220 344608614 /nfs/dbraw/zinc/60/86/14/344608614.db2.gz CXUVSBKKEAXXPI-PSASIEDQSA-N 0 0 180.251 1.057 10 30 ADEERN CC(C)N[C@](C)(C#N)[C@@H]1CCOC1 229647159 344608643 /nfs/dbraw/zinc/60/86/43/344608643.db2.gz YCKZVDYAJKLJJA-NXEZZACHSA-N 0 0 182.267 1.303 10 30 ADEERN CC[C@H]1CCC[C@]1(C#N)NC 229646991 344608648 /nfs/dbraw/zinc/60/86/48/344608648.db2.gz RVYSEZMDVBSJCL-DTWKUNHWSA-N 0 0 152.241 1.678 10 30 ADEERN CC(C)N[C@@](C)(C#N)[C@@H]1CCOC1 229647153 344608671 /nfs/dbraw/zinc/60/86/71/344608671.db2.gz YCKZVDYAJKLJJA-ZJUUUORDSA-N 0 0 182.267 1.303 10 30 ADEERN CC[C@@H]1CCC[C@]1(C#N)NC 229646983 344608687 /nfs/dbraw/zinc/60/86/87/344608687.db2.gz RVYSEZMDVBSJCL-RKDXNWHRSA-N 0 0 152.241 1.678 10 30 ADEERN C=C(C)[C@@H](NN)c1cscn1 229650262 344608701 /nfs/dbraw/zinc/60/87/01/344608701.db2.gz ZWZXNJBZYBALPU-SSDOTTSWSA-N 0 0 169.253 1.224 10 30 ADEERN CC(C)N[C@@](C)(C#N)[C@H]1CCOC1 229647168 344608723 /nfs/dbraw/zinc/60/87/23/344608723.db2.gz YCKZVDYAJKLJJA-UWVGGRQHSA-N 0 0 182.267 1.303 10 30 ADEERN C[C@](C#N)(NC1CC1)[C@H]1CCOC1 229647237 344608741 /nfs/dbraw/zinc/60/87/41/344608741.db2.gz CXUVSBKKEAXXPI-WCBMZHEXSA-N 0 0 180.251 1.057 10 30 ADEERN CC[C@@H]1CCC[C@@]1(N)C#N 229646843 344608761 /nfs/dbraw/zinc/60/87/61/344608761.db2.gz GWVFETKTFWUXFZ-HTQZYQBOSA-N 0 0 138.214 1.418 10 30 ADEERN CC(C)N[C@](C)(C#N)[C@H]1CCOC1 229647176 344608767 /nfs/dbraw/zinc/60/87/67/344608767.db2.gz YCKZVDYAJKLJJA-VHSXEESVSA-N 0 0 182.267 1.303 10 30 ADEERN CC[C@H]1CCC[C@@]1(C#N)NC 229647007 344608774 /nfs/dbraw/zinc/60/87/74/344608774.db2.gz RVYSEZMDVBSJCL-IUCAKERBSA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@H]1CCC[C@]1(N)C#N 229646865 344608791 /nfs/dbraw/zinc/60/87/91/344608791.db2.gz GWVFETKTFWUXFZ-YUMQZZPRSA-N 0 0 138.214 1.418 10 30 ADEERN C=C(C)[C@H](NN)c1cscn1 229650271 344608795 /nfs/dbraw/zinc/60/87/95/344608795.db2.gz ZWZXNJBZYBALPU-ZETCQYMHSA-N 0 0 169.253 1.224 10 30 ADEERN C[C@@](C#N)(NC1CC1)[C@H]1CCOC1 229647243 344608797 /nfs/dbraw/zinc/60/87/97/344608797.db2.gz CXUVSBKKEAXXPI-WPRPVWTQSA-N 0 0 180.251 1.057 10 30 ADEERN C#C[C@H](NN)C1CCCCCCC1 229660315 344609276 /nfs/dbraw/zinc/60/92/76/344609276.db2.gz QTKHIYCWOMCWIE-NSHDSACASA-N 0 0 180.295 1.812 10 30 ADEERN C#C[C@@H](NN)C1CCCCCCC1 229660323 344609361 /nfs/dbraw/zinc/60/93/61/344609361.db2.gz QTKHIYCWOMCWIE-LLVKDONJSA-N 0 0 180.295 1.812 10 30 ADEERN C[C@](C#N)([C@H]1CCOC1)N1CCCC1 229663246 344609695 /nfs/dbraw/zinc/60/96/95/344609695.db2.gz ZAVHTKCRUDURFS-QWRGUYRKSA-N 0 0 194.278 1.401 10 30 ADEERN C[C@@](C#N)([C@@H]1CCOC1)N1CCCC1 229663221 344609620 /nfs/dbraw/zinc/60/96/20/344609620.db2.gz ZAVHTKCRUDURFS-GHMZBOCLSA-N 0 0 194.278 1.401 10 30 ADEERN C[C@](Cl)(C#N)[C@@H]1CCOC1 229665330 344609633 /nfs/dbraw/zinc/60/96/33/344609633.db2.gz OPKNYCQVUDDONT-RQJHMYQMSA-N 0 0 159.616 1.544 10 30 ADEERN C[C@](C#N)([C@@H]1CCOC1)N1CCCC1 229663232 344609643 /nfs/dbraw/zinc/60/96/43/344609643.db2.gz ZAVHTKCRUDURFS-MNOVXSKESA-N 0 0 194.278 1.401 10 30 ADEERN C[C@@](Cl)(C#N)[C@H]1CCOC1 229665335 344609679 /nfs/dbraw/zinc/60/96/79/344609679.db2.gz OPKNYCQVUDDONT-NKWVEPMBSA-N 0 0 159.616 1.544 10 30 ADEERN C[C@@](Cl)(C#N)[C@@H]1CCOC1 229665324 344609771 /nfs/dbraw/zinc/60/97/71/344609771.db2.gz OPKNYCQVUDDONT-RNFRBKRXSA-N 0 0 159.616 1.544 10 30 ADEERN C[C@@](C#N)([C@H]1CCOC1)N1CCCC1 229663241 344609843 /nfs/dbraw/zinc/60/98/43/344609843.db2.gz ZAVHTKCRUDURFS-WDEREUQCSA-N 0 0 194.278 1.401 10 30 ADEERN C=C(C)[C@@H](NN)[C@@H]1CCCS1 229671344 344610494 /nfs/dbraw/zinc/61/04/94/344610494.db2.gz JLFJBBKGBCATHR-JGVFFNPUSA-N 0 0 172.297 1.290 10 30 ADEERN C=C(C)[C@H](NN)[C@@H]1CCCS1 229671352 344610628 /nfs/dbraw/zinc/61/06/28/344610628.db2.gz JLFJBBKGBCATHR-YUMQZZPRSA-N 0 0 172.297 1.290 10 30 ADEERN C=C(C)[C@H](NN)[C@H]1CCCS1 229671366 344610646 /nfs/dbraw/zinc/61/06/46/344610646.db2.gz JLFJBBKGBCATHR-SFYZADRCSA-N 0 0 172.297 1.290 10 30 ADEERN C=C[C@H](NN)[C@@H]1CCCCS1 229674303 344610822 /nfs/dbraw/zinc/61/08/22/344610822.db2.gz UZTRRBBQZFGFTK-YUMQZZPRSA-N 0 0 172.297 1.290 10 30 ADEERN C=C[C@@H](NN)[C@H]1CCCCS1 229674321 344610856 /nfs/dbraw/zinc/61/08/56/344610856.db2.gz UZTRRBBQZFGFTK-HTQZYQBOSA-N 0 0 172.297 1.290 10 30 ADEERN C=C[C@@H](NN)[C@@H]1CCCCS1 229674307 344610971 /nfs/dbraw/zinc/61/09/71/344610971.db2.gz UZTRRBBQZFGFTK-SFYZADRCSA-N 0 0 172.297 1.290 10 30 ADEERN C=C[C@H](NN)[C@H]1CCCCS1 229674315 344611056 /nfs/dbraw/zinc/61/10/56/344611056.db2.gz UZTRRBBQZFGFTK-JGVFFNPUSA-N 0 0 172.297 1.290 10 30 ADEERN C#CC[C@@]1(O)CCC[C@@H]1CC 229695900 344611800 /nfs/dbraw/zinc/61/18/00/344611800.db2.gz BCCZYPIKVXKACT-VHSXEESVSA-N 0 0 152.237 1.951 10 30 ADEERN CC#CC[C@H](NN)[C@]1(C)CCCCO1 229684569 344611685 /nfs/dbraw/zinc/61/16/85/344611685.db2.gz DSRQXVRLDZYNCR-QWRGUYRKSA-N 0 0 196.294 1.191 10 30 ADEERN C#CC[C@]1(O)CCC[C@@H]1CC 229695890 344611713 /nfs/dbraw/zinc/61/17/13/344611713.db2.gz BCCZYPIKVXKACT-UWVGGRQHSA-N 0 0 152.237 1.951 10 30 ADEERN CC#CC[C@@H](NN)[C@@]1(C)CCCCO1 229684545 344611759 /nfs/dbraw/zinc/61/17/59/344611759.db2.gz DSRQXVRLDZYNCR-GHMZBOCLSA-N 0 0 196.294 1.191 10 30 ADEERN C#CCn1ccc2ccc(CO)cc21 229689682 344611839 /nfs/dbraw/zinc/61/18/39/344611839.db2.gz FQMUJFKGLSIHDG-UHFFFAOYSA-N 0 0 185.226 1.767 10 30 ADEERN CC#CC[C@@H](NN)[C@]1(C)CCCCO1 229684562 344611843 /nfs/dbraw/zinc/61/18/43/344611843.db2.gz DSRQXVRLDZYNCR-MNOVXSKESA-N 0 0 196.294 1.191 10 30 ADEERN C#C[C@H](NN)c1ccc(F)cc1C 229693980 344611847 /nfs/dbraw/zinc/61/18/47/344611847.db2.gz VEDOKRKMXOAPHQ-JTQLQIEISA-N 0 0 178.210 1.272 10 30 ADEERN CC#CC[C@H](NN)[C@@]1(C)CCCCO1 229684553 344611890 /nfs/dbraw/zinc/61/18/90/344611890.db2.gz DSRQXVRLDZYNCR-WDEREUQCSA-N 0 0 196.294 1.191 10 30 ADEERN N#CCNC1(C(F)(F)F)CC1 229694107 344611929 /nfs/dbraw/zinc/61/19/29/344611929.db2.gz LTLIIUGWZVSPFR-UHFFFAOYSA-N 0 0 164.130 1.194 10 30 ADEERN C#CC[C@]1(O)CCC[C@H]1CC 229695883 344611945 /nfs/dbraw/zinc/61/19/45/344611945.db2.gz BCCZYPIKVXKACT-ZJUUUORDSA-N 0 0 152.237 1.951 10 30 ADEERN C#C[C@@H](NN)c1ccc(F)cc1C 229693987 344611949 /nfs/dbraw/zinc/61/19/49/344611949.db2.gz VEDOKRKMXOAPHQ-SNVBAGLBSA-N 0 0 178.210 1.272 10 30 ADEERN C[C@H](C#N)NC1(C(F)(F)F)CC1 229699579 344612327 /nfs/dbraw/zinc/61/23/27/344612327.db2.gz IOABLHNZJCAIGQ-RXMQYKEDSA-N 0 0 178.157 1.583 10 30 ADEERN C[C@@H](C#N)NC1(C(F)(F)F)CC1 229699571 344612140 /nfs/dbraw/zinc/61/21/40/344612140.db2.gz IOABLHNZJCAIGQ-YFKPBYRVSA-N 0 0 178.157 1.583 10 30 ADEERN C=C(C)[C@H](NN)c1ncccc1F 229707319 344612148 /nfs/dbraw/zinc/61/21/48/344612148.db2.gz ATDAVGYETVUCTE-QMMMGPOBSA-N 0 0 181.214 1.301 10 30 ADEERN C#C[C@@H](NN)c1cc(C)cc(F)c1 229701158 344612153 /nfs/dbraw/zinc/61/21/53/344612153.db2.gz OHFODRRMBKGUCQ-SNVBAGLBSA-N 0 0 178.210 1.272 10 30 ADEERN C#CCC[C@](C)(O)[C@H]1CCOC1 229701465 344612179 /nfs/dbraw/zinc/61/21/79/344612179.db2.gz AWPNFEJBQKVEBE-UWVGGRQHSA-N 0 0 168.236 1.187 10 30 ADEERN C#CCC[C@@](C)(O)[C@@H]1CCOC1 229701443 344612203 /nfs/dbraw/zinc/61/22/03/344612203.db2.gz AWPNFEJBQKVEBE-NXEZZACHSA-N 0 0 168.236 1.187 10 30 ADEERN CC#CCNC1(C(F)(F)F)CC1 229698827 344612308 /nfs/dbraw/zinc/61/23/08/344612308.db2.gz CNZDIVYZYCBWHB-UHFFFAOYSA-N 0 0 177.169 1.694 10 30 ADEERN O=C(CS)NC1(C(F)(F)F)CC1 229700434 344612314 /nfs/dbraw/zinc/61/23/14/344612314.db2.gz NPJYFQYWZUZNCF-UHFFFAOYSA-N 0 0 199.197 1.127 10 30 ADEERN CN[C@](C)(C#N)CC1CC1 229720310 344612497 /nfs/dbraw/zinc/61/24/97/344612497.db2.gz QSNCUEQTJORACZ-QMMMGPOBSA-N 0 0 138.214 1.288 10 30 ADEERN CC#CC[C@@H](NN)c1ccncc1F 229714089 344612565 /nfs/dbraw/zinc/61/25/65/344612565.db2.gz RRYLDQCHSXBRDD-SNVBAGLBSA-N 0 0 193.225 1.139 10 30 ADEERN CN[C@@](C)(C#N)CC1CC1 229720317 344612625 /nfs/dbraw/zinc/61/26/25/344612625.db2.gz QSNCUEQTJORACZ-MRVPVSSYSA-N 0 0 138.214 1.288 10 30 ADEERN CC#CC[C@H](NN)c1ccncc1F 229714093 344612779 /nfs/dbraw/zinc/61/27/79/344612779.db2.gz RRYLDQCHSXBRDD-JTQLQIEISA-N 0 0 193.225 1.139 10 30 ADEERN CN[C@@](C)(C#N)CC1CCC1 229720300 344612847 /nfs/dbraw/zinc/61/28/47/344612847.db2.gz SFCOHCSDFFAIGA-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN C=C[C@@](C)(O)CC1CC1 229748305 344613499 /nfs/dbraw/zinc/61/34/99/344613499.db2.gz DTEIYMGAMDIUEK-MRVPVSSYSA-N 0 0 126.199 1.724 10 30 ADEERN C=C[C@](C)(O)CC1CC1 229748301 344613672 /nfs/dbraw/zinc/61/36/72/344613672.db2.gz DTEIYMGAMDIUEK-QMMMGPOBSA-N 0 0 126.199 1.724 10 30 ADEERN CC[C@H]1CN([C@H](C#N)CC)CCC1=O 229749612 344613930 /nfs/dbraw/zinc/61/39/30/344613930.db2.gz YKDAWIMQGDNCCF-UWVGGRQHSA-N 0 0 194.278 1.590 10 30 ADEERN CC[C@H]1CN([C@@H](C)C#N)CCC1=O 229749596 344614101 /nfs/dbraw/zinc/61/41/01/344614101.db2.gz YHUAKNDHQMFPOZ-IUCAKERBSA-N 0 0 180.251 1.199 10 30 ADEERN C[C@@]1(CC2CC2)CO1 229756159 344614384 /nfs/dbraw/zinc/61/43/84/344614384.db2.gz VSIKYXNPFFSTTF-SSDOTTSWSA-N 0 0 112.172 1.575 10 30 ADEERN CC#CCN1CCC(=O)[C@@H](CC)C1 229755308 344614412 /nfs/dbraw/zinc/61/44/12/344614412.db2.gz AUKMFFVVRRJAIS-JTQLQIEISA-N 0 0 179.263 1.311 10 30 ADEERN C=CCN1CCC(=O)[C@@H](CC)C1 229756398 344614491 /nfs/dbraw/zinc/61/44/91/344614491.db2.gz VJVVHBVCHFFOOM-VIFPVBQESA-N 0 0 167.252 1.473 10 30 ADEERN C=CCN1CCC(=O)[C@H](CC)C1 229756391 344614513 /nfs/dbraw/zinc/61/45/13/344614513.db2.gz VJVVHBVCHFFOOM-SECBINFHSA-N 0 0 167.252 1.473 10 30 ADEERN C[C@]1(CC2CC2)CO1 229756165 344614553 /nfs/dbraw/zinc/61/45/53/344614553.db2.gz VSIKYXNPFFSTTF-ZETCQYMHSA-N 0 0 112.172 1.575 10 30 ADEERN N#CCCOc1ccc(C#N)cc1F 229760568 344615005 /nfs/dbraw/zinc/61/50/05/344615005.db2.gz CRVQFUFIHFHFRU-UHFFFAOYSA-N 0 0 190.177 1.990 10 30 ADEERN CO[C@@](C)(C#N)CC1CC1 229764636 344615067 /nfs/dbraw/zinc/61/50/67/344615067.db2.gz BGEPEALXBOWVKD-MRVPVSSYSA-N 0 0 139.198 1.715 10 30 ADEERN CO[C@](C)(C#N)CC1CC1 229764631 344615131 /nfs/dbraw/zinc/61/51/31/344615131.db2.gz BGEPEALXBOWVKD-QMMMGPOBSA-N 0 0 139.198 1.715 10 30 ADEERN C[C@@](O)(CC#N)CC1CCC1 229766844 344615640 /nfs/dbraw/zinc/61/56/40/344615640.db2.gz DNZYKYIIRBPYJP-SECBINFHSA-N 0 0 153.225 1.841 10 30 ADEERN C[C@](O)(CC#N)CC1CCC1 229766851 344615708 /nfs/dbraw/zinc/61/57/08/344615708.db2.gz DNZYKYIIRBPYJP-VIFPVBQESA-N 0 0 153.225 1.841 10 30 ADEERN CC#CC[C@H](NN)C(F)(F)Cl 229806579 344616325 /nfs/dbraw/zinc/61/63/25/344616325.db2.gz PBADKQRFXHLOMC-YFKPBYRVSA-N 0 0 182.601 1.063 10 30 ADEERN CC#CC[C@@H](NN)C(F)(F)Cl 229806573 344616369 /nfs/dbraw/zinc/61/63/69/344616369.db2.gz PBADKQRFXHLOMC-RXMQYKEDSA-N 0 0 182.601 1.063 10 30 ADEERN C#CCCCN1CCCOC1=O 229820892 344617069 /nfs/dbraw/zinc/61/70/69/344617069.db2.gz SQUZDTBTGRBRBL-UHFFFAOYSA-N 0 0 167.208 1.242 10 30 ADEERN CC(C)=CC(=O)c1cncnc1 229824275 344617169 /nfs/dbraw/zinc/61/71/69/344617169.db2.gz QIOFXENPXXFLCS-UHFFFAOYSA-N 0 0 162.192 1.626 10 30 ADEERN CC=C=CC(=O)c1cncnc1 229823369 344617197 /nfs/dbraw/zinc/61/71/97/344617197.db2.gz HKEDCAXQDRIVLK-UHFFFAOYSA-N 0 0 160.176 1.073 10 30 ADEERN C=C(C)C(=O)c1cncnc1 229824284 344617302 /nfs/dbraw/zinc/61/73/02/344617302.db2.gz JIQPYEVPRBVAAB-UHFFFAOYSA-N 0 0 148.165 1.235 10 30 ADEERN C#CCCCN1C(=O)C(C)=C(C)C1=O 229821056 344617348 /nfs/dbraw/zinc/61/73/48/344617348.db2.gz CILZAXWBRLRSTD-UHFFFAOYSA-N 0 0 191.230 1.105 10 30 ADEERN C#CC[C@@H](NN)c1ncc(C)cc1C 229824845 344617354 /nfs/dbraw/zinc/61/73/54/344617354.db2.gz GVDPKTWCQYCSTK-SNVBAGLBSA-N 0 0 189.262 1.226 10 30 ADEERN CCC[C@@](C)(O)[C@]1(C#N)CCCOC1 229834344 344617578 /nfs/dbraw/zinc/61/75/78/344617578.db2.gz DTLSXPXCFQWCAH-MNOVXSKESA-N 0 0 197.278 1.858 10 30 ADEERN CCC[C@](C)(O)[C@]1(C#N)CCCOC1 229834350 344617586 /nfs/dbraw/zinc/61/75/86/344617586.db2.gz DTLSXPXCFQWCAH-QWRGUYRKSA-N 0 0 197.278 1.858 10 30 ADEERN CCC[C@@](C)(O)[C@@]1(C#N)CCCOC1 229834328 344617618 /nfs/dbraw/zinc/61/76/18/344617618.db2.gz DTLSXPXCFQWCAH-GHMZBOCLSA-N 0 0 197.278 1.858 10 30 ADEERN C#C[C@@H](CC)N1CCC(=O)CC1 229861393 344618056 /nfs/dbraw/zinc/61/80/56/344618056.db2.gz DBGHPPXXEJIDLJ-VIFPVBQESA-N 0 0 165.236 1.063 10 30 ADEERN C#CCCCNc1ccncn1 229851725 344618065 /nfs/dbraw/zinc/61/80/65/344618065.db2.gz MHJMWEWKORPYJZ-UHFFFAOYSA-N 0 0 161.208 1.302 10 30 ADEERN C=C(C)C[C@@H](O)c1cncnc1 229839937 344618070 /nfs/dbraw/zinc/61/80/70/344618070.db2.gz RUDYVQKUMDJYPU-SECBINFHSA-N 0 0 164.208 1.476 10 30 ADEERN C#CCCCNc1cc(C)cnn1 229850666 344618080 /nfs/dbraw/zinc/61/80/80/344618080.db2.gz FMKOICJYEUJJPT-UHFFFAOYSA-N 0 0 175.235 1.610 10 30 ADEERN C#CCCCNc1nc(C)no1 229851545 344618105 /nfs/dbraw/zinc/61/81/05/344618105.db2.gz JMVDOWQULXHHAX-UHFFFAOYSA-N 0 0 165.196 1.203 10 30 ADEERN C#C[C@H](CC)N1CCC(=O)CC1 229861397 344618122 /nfs/dbraw/zinc/61/81/22/344618122.db2.gz DBGHPPXXEJIDLJ-SECBINFHSA-N 0 0 165.236 1.063 10 30 ADEERN C#CCCCNc1nncs1 229850806 344618231 /nfs/dbraw/zinc/61/82/31/344618231.db2.gz CLMAAUIHNWOWGL-UHFFFAOYSA-N 0 0 167.237 1.363 10 30 ADEERN C#C[C@@H](CC)N1CCC(=O)C[C@@H]1C 229862243 344618674 /nfs/dbraw/zinc/61/86/74/344618674.db2.gz ACJIAKYOIOMLEJ-UWVGGRQHSA-N 0 0 179.263 1.452 10 30 ADEERN C#C[C@H](CCC)N1CCC(=O)[C@@H](C)C1 229861535 344618776 /nfs/dbraw/zinc/61/87/76/344618776.db2.gz DUYNLRJTFHCJJX-WDEREUQCSA-N 0 0 193.290 1.699 10 30 ADEERN C#C[C@H](CC)N1CCC(=O)C[C@@H]1C 229862250 344618832 /nfs/dbraw/zinc/61/88/32/344618832.db2.gz ACJIAKYOIOMLEJ-VHSXEESVSA-N 0 0 179.263 1.452 10 30 ADEERN C#C[C@@H](CC)N1C(=O)CCCCC1=O 229917518 344620159 /nfs/dbraw/zinc/62/01/59/344620159.db2.gz CCLPDIDIEGXOKT-VIFPVBQESA-N 0 0 193.246 1.327 10 30 ADEERN C#C[C@H](CC)N1C(=O)CCCCC1=O 229917522 344620179 /nfs/dbraw/zinc/62/01/79/344620179.db2.gz CCLPDIDIEGXOKT-SECBINFHSA-N 0 0 193.246 1.327 10 30 ADEERN C#C[C@@H](CC)N1C(=O)CC(C)CC1=O 229916524 344620258 /nfs/dbraw/zinc/62/02/58/344620258.db2.gz WPILFFPGCCJRMR-VIFPVBQESA-N 0 0 193.246 1.183 10 30 ADEERN C#C[C@H](CC)N1C(=O)CC(C)CC1=O 229916527 344620311 /nfs/dbraw/zinc/62/03/11/344620311.db2.gz WPILFFPGCCJRMR-SECBINFHSA-N 0 0 193.246 1.183 10 30 ADEERN CCC(C)(CC)NC(=O)[C@@H](C)C#N 229922493 344620682 /nfs/dbraw/zinc/62/06/82/344620682.db2.gz ICDYKJKKBRHAMF-QMMMGPOBSA-N 0 0 182.267 1.841 10 30 ADEERN C[C@](O)(C=O)c1sccc1Cl 229924417 344620733 /nfs/dbraw/zinc/62/07/33/344620733.db2.gz BGORBXDCTLVUEP-ZETCQYMHSA-N 0 0 190.651 1.808 10 30 ADEERN CCC(C)(CC)NC(=O)[C@H](C)C#N 229922496 344620780 /nfs/dbraw/zinc/62/07/80/344620780.db2.gz ICDYKJKKBRHAMF-MRVPVSSYSA-N 0 0 182.267 1.841 10 30 ADEERN C[C@@](O)(C=O)c1sccc1Cl 229924411 344620893 /nfs/dbraw/zinc/62/08/93/344620893.db2.gz BGORBXDCTLVUEP-SSDOTTSWSA-N 0 0 190.651 1.808 10 30 ADEERN C[NH2+]CC#Cc1sccc1Cl 229945420 344621077 /nfs/dbraw/zinc/62/10/77/344621077.db2.gz JCZUAKOUIDPCJZ-UHFFFAOYSA-N 0 0 185.679 1.972 10 30 ADEERN C=C[C@@H](C)N1CCC(=O)[C@@H](CC)C1 229944151 344621194 /nfs/dbraw/zinc/62/11/94/344621194.db2.gz WFBMSHCUHCSLLW-ZJUUUORDSA-N 0 0 181.279 1.862 10 30 ADEERN [NH3+]CC#Cc1sccc1Cl 229945389 344621330 /nfs/dbraw/zinc/62/13/30/344621330.db2.gz INEGOQOAFKLFMV-UHFFFAOYSA-N 0 0 171.652 1.712 10 30 ADEERN Cc1ccc(C#N)cc1OCC#N 229950609 344621659 /nfs/dbraw/zinc/62/16/59/344621659.db2.gz FZHBGAGJYZRMTH-UHFFFAOYSA-N 0 0 172.187 1.769 10 30 ADEERN CONCc1cc(F)ccc1C#N 229960937 344621768 /nfs/dbraw/zinc/62/17/68/344621768.db2.gz UQUSIALQEVLOPM-UHFFFAOYSA-N 0 0 180.182 1.348 10 30 ADEERN Cc1ccc(C#N)cc1OCCO 229950690 344621770 /nfs/dbraw/zinc/62/17/70/344621770.db2.gz FGSWKFAQHXBVSP-UHFFFAOYSA-N 0 0 177.203 1.238 10 30 ADEERN C#C[C@@H](CC)Nc1ccnc(OC)c1 229999568 344622759 /nfs/dbraw/zinc/62/27/59/344622759.db2.gz PCYIOPRCRPOXFL-VIFPVBQESA-N 0 0 190.246 1.914 10 30 ADEERN C#C[C@@H](CC)Nc1nncs1 230000385 344622764 /nfs/dbraw/zinc/62/27/64/344622764.db2.gz JKYHMMFWSAHJDY-LURJTMIESA-N 0 0 167.237 1.362 10 30 ADEERN C#C[C@H](CC)Nc1cc(=O)[nH]c(C)n1 230000844 344622767 /nfs/dbraw/zinc/62/27/67/344622767.db2.gz HXUDDNUHYQYBMX-MRVPVSSYSA-N 0 0 191.234 1.314 10 30 ADEERN C#C[C@@H](CC)Nc1ccncn1 229997917 344622773 /nfs/dbraw/zinc/62/27/73/344622773.db2.gz AHYSIXBUBAFMEZ-QMMMGPOBSA-N 0 0 161.208 1.300 10 30 ADEERN C#C[C@H](CC)Nc1cnccn1 230000915 344622864 /nfs/dbraw/zinc/62/28/64/344622864.db2.gz HGJNSEUMMMGSEB-MRVPVSSYSA-N 0 0 161.208 1.300 10 30 ADEERN C#C[C@H](CC)NC1=CC(=O)CC1 229999622 344622870 /nfs/dbraw/zinc/62/28/70/344622870.db2.gz WDTSPHSQOVZJPB-MRVPVSSYSA-N 0 0 163.220 1.235 10 30 ADEERN C#C[C@@H](CC)Nc1cc(=O)[nH]c(C)n1 230000838 344622885 /nfs/dbraw/zinc/62/28/85/344622885.db2.gz HXUDDNUHYQYBMX-QMMMGPOBSA-N 0 0 191.234 1.314 10 30 ADEERN C#C[C@@H](CC)Nc1ncc(C)cn1 230000655 344622903 /nfs/dbraw/zinc/62/29/03/344622903.db2.gz GRYNBVDHWUJYQP-VIFPVBQESA-N 0 0 175.235 1.609 10 30 ADEERN C#C[C@H](CC)Nc1nnc(C)s1 229998031 344622913 /nfs/dbraw/zinc/62/29/13/344622913.db2.gz UWLGTTCLPGXBAU-SSDOTTSWSA-N 0 0 181.264 1.670 10 30 ADEERN C#C[C@@H](CC)NC1=CC(=O)CC1 229999617 344622920 /nfs/dbraw/zinc/62/29/20/344622920.db2.gz WDTSPHSQOVZJPB-QMMMGPOBSA-N 0 0 163.220 1.235 10 30 ADEERN C#C[C@H](CC)Nc1cc(C)cnn1 229999925 344622925 /nfs/dbraw/zinc/62/29/25/344622925.db2.gz YLUUGUNDJONZOJ-SECBINFHSA-N 0 0 175.235 1.609 10 30 ADEERN C#C[C@@H](CC)Nc1nccnc1C 229997821 344622943 /nfs/dbraw/zinc/62/29/43/344622943.db2.gz IMMJFCFOEMPYDG-VIFPVBQESA-N 0 0 175.235 1.609 10 30 ADEERN C#C[C@H](CC)Nc1nncs1 230000392 344622950 /nfs/dbraw/zinc/62/29/50/344622950.db2.gz JKYHMMFWSAHJDY-ZCFIWIBFSA-N 0 0 167.237 1.362 10 30 ADEERN C#C[C@@H](CC)Nc1ccccn1 230000627 344622965 /nfs/dbraw/zinc/62/29/65/344622965.db2.gz DLZZUXVVEUKXHL-VIFPVBQESA-N 0 0 160.220 1.905 10 30 ADEERN C#C[C@@H](CC)Nc1ncns1 230000362 344622971 /nfs/dbraw/zinc/62/29/71/344622971.db2.gz UQSJAPUPJAYKJJ-LURJTMIESA-N 0 0 167.237 1.362 10 30 ADEERN C#C[C@H](CC)Nc1ccnc(OC)c1 229999571 344622973 /nfs/dbraw/zinc/62/29/73/344622973.db2.gz PCYIOPRCRPOXFL-SECBINFHSA-N 0 0 190.246 1.914 10 30 ADEERN C#C[C@H](CC)Nc1ccccn1 230000632 344622979 /nfs/dbraw/zinc/62/29/79/344622979.db2.gz DLZZUXVVEUKXHL-SECBINFHSA-N 0 0 160.220 1.905 10 30 ADEERN C#C[C@H](CC)Nc1ccc(Cl)nn1 229999788 344623007 /nfs/dbraw/zinc/62/30/07/344623007.db2.gz CYAQATHSAFQDGD-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#C[C@H](CC)Nc1ccncn1 229997919 344623026 /nfs/dbraw/zinc/62/30/26/344623026.db2.gz AHYSIXBUBAFMEZ-MRVPVSSYSA-N 0 0 161.208 1.300 10 30 ADEERN C#C[C@@H](CC)Nc1ccc(Cl)nn1 229999783 344623061 /nfs/dbraw/zinc/62/30/61/344623061.db2.gz CYAQATHSAFQDGD-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN C#C[C@@H](CCC)Nc1cc(C)cnn1 230005591 344623400 /nfs/dbraw/zinc/62/34/00/344623400.db2.gz BGAKFNYEIDUKGS-JTQLQIEISA-N 0 0 189.262 1.999 10 30 ADEERN C#C[C@@H](CCC)Nc1ccncn1 230001609 344623473 /nfs/dbraw/zinc/62/34/73/344623473.db2.gz MMTFKQAYOUBZLO-VIFPVBQESA-N 0 0 175.235 1.690 10 30 ADEERN C#C[C@H](CCC)Nc1ccncn1 230001614 344623541 /nfs/dbraw/zinc/62/35/41/344623541.db2.gz MMTFKQAYOUBZLO-SECBINFHSA-N 0 0 175.235 1.690 10 30 ADEERN C#C[C@@H](CC)Nc1cc(Cl)ncn1 230020484 344623955 /nfs/dbraw/zinc/62/39/55/344623955.db2.gz LFFYRMPSLYWYNN-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN C[C@@H](C#N)NC(=O)[C@H]1CCC[C@@H]1C 230063279 344625456 /nfs/dbraw/zinc/62/54/56/344625456.db2.gz VORFEVHHRUDEMC-CIUDSAMLSA-N 0 0 180.251 1.451 10 30 ADEERN C#C[C@H](CC)Nc1cc(Cl)ncn1 230020488 344624015 /nfs/dbraw/zinc/62/40/15/344624015.db2.gz LFFYRMPSLYWYNN-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#C[C@H](CC)Nc1nccnc1Cl 230020900 344624345 /nfs/dbraw/zinc/62/43/45/344624345.db2.gz WQPALKPSCDOGRD-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#C[C@@H](CC)Nc1cccc(N)[nH+]1 230024460 344624359 /nfs/dbraw/zinc/62/43/59/344624359.db2.gz NUPCNLZDNDMNDD-QMMMGPOBSA-N 0 0 175.235 1.488 10 30 ADEERN C#C[C@H](CC)Nc1ccc(N)cn1 230024388 344624366 /nfs/dbraw/zinc/62/43/66/344624366.db2.gz MRTDMJGZGJHWCJ-SECBINFHSA-N 0 0 175.235 1.488 10 30 ADEERN C#C[C@H](CCC)Nc1cccc(N)[nH+]1 230024731 344624396 /nfs/dbraw/zinc/62/43/96/344624396.db2.gz KKBLWSUSNCZGNT-SECBINFHSA-N 0 0 189.262 1.878 10 30 ADEERN C#C[C@H](CC)Nc1ncccc1N 230024436 344624419 /nfs/dbraw/zinc/62/44/19/344624419.db2.gz FVRUHLAGIWEWHT-MRVPVSSYSA-N 0 0 175.235 1.488 10 30 ADEERN C#C[C@@H](CCC)Nc1cccc(N)[nH+]1 230024727 344624462 /nfs/dbraw/zinc/62/44/62/344624462.db2.gz KKBLWSUSNCZGNT-VIFPVBQESA-N 0 0 189.262 1.878 10 30 ADEERN COCc1ccc(N)c(C#N)c1 230029465 344624772 /nfs/dbraw/zinc/62/47/72/344624772.db2.gz RYDHXHORXFYZTP-UHFFFAOYSA-N 0 0 162.192 1.287 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@@H]1CCC[C@@H]1C 230058523 344624827 /nfs/dbraw/zinc/62/48/27/344624827.db2.gz QVTCMOUOFLLHQP-GARJFASQSA-N 0 0 193.290 1.951 10 30 ADEERN COc1cc(C)c(N)c(C#N)c1C 230029572 344624831 /nfs/dbraw/zinc/62/48/31/344624831.db2.gz ICQCTTPAEZYQGO-UHFFFAOYSA-N 0 0 176.219 1.766 10 30 ADEERN C#CC[C@H](C)NC(=O)[C@H]1CCC[C@@H]1C 230058531 344624851 /nfs/dbraw/zinc/62/48/51/344624851.db2.gz QVTCMOUOFLLHQP-DCAQKATOSA-N 0 0 193.290 1.951 10 30 ADEERN C#CCCNC(=O)[C@@H]1CCC[C@@H]1C 230058050 344624876 /nfs/dbraw/zinc/62/48/76/344624876.db2.gz MJPFNYYNYGZJLR-VHSXEESVSA-N 0 0 179.263 1.562 10 30 ADEERN C#CCCNC(=O)[C@H]1CCC[C@@H]1C 230058056 344624939 /nfs/dbraw/zinc/62/49/39/344624939.db2.gz MJPFNYYNYGZJLR-UWVGGRQHSA-N 0 0 179.263 1.562 10 30 ADEERN Cc1cnc([C@H](C)NCCCC#N)o1 230059490 344624944 /nfs/dbraw/zinc/62/49/44/344624944.db2.gz NKDCJYVGTNVKFD-VIFPVBQESA-N 0 0 193.250 1.937 10 30 ADEERN C#CCCNC(=O)[C@H]1CCC[C@H]1C 230058064 344624961 /nfs/dbraw/zinc/62/49/61/344624961.db2.gz MJPFNYYNYGZJLR-ZJUUUORDSA-N 0 0 179.263 1.562 10 30 ADEERN Cc1cnc([C@@H](C)NCCCC#N)o1 230059484 344624971 /nfs/dbraw/zinc/62/49/71/344624971.db2.gz NKDCJYVGTNVKFD-SECBINFHSA-N 0 0 193.250 1.937 10 30 ADEERN C#CCCNC(=O)[C@@H]1CCC[C@H]1C 230058060 344624980 /nfs/dbraw/zinc/62/49/80/344624980.db2.gz MJPFNYYNYGZJLR-NXEZZACHSA-N 0 0 179.263 1.562 10 30 ADEERN COc1cc(C)c(C#N)c(N)c1C 230029923 344624995 /nfs/dbraw/zinc/62/49/95/344624995.db2.gz WYYGOSRZHMBSBL-UHFFFAOYSA-N 0 0 176.219 1.766 10 30 ADEERN COc1cc(SC)cc(C#N)c1N 230029830 344625023 /nfs/dbraw/zinc/62/50/23/344625023.db2.gz NMWUKHGLVIAVLP-UHFFFAOYSA-N 0 0 194.259 1.871 10 30 ADEERN C[C@H]1CCC[C@@H]1C(=O)N[C@H](C)C#N 230063282 344625288 /nfs/dbraw/zinc/62/52/88/344625288.db2.gz VORFEVHHRUDEMC-YIZRAAEISA-N 0 0 180.251 1.451 10 30 ADEERN C[C@H]1CCC[C@H]1C(=O)NC(C)(C)C#N 230062079 344625300 /nfs/dbraw/zinc/62/53/00/344625300.db2.gz ALRUCLUPSNYWPA-DTWKUNHWSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@H](C#N)NC(=O)[C@@H]1CCC[C@@H]1C 230063907 344625358 /nfs/dbraw/zinc/62/53/58/344625358.db2.gz KXSYXFWSCQXYQA-IVZWLZJFSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@@H](C#N)NC(=O)[C@@H]1CCC[C@@H]1C 230063271 344625407 /nfs/dbraw/zinc/62/54/07/344625407.db2.gz VORFEVHHRUDEMC-XHNCKOQMSA-N 0 0 180.251 1.451 10 30 ADEERN 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344646317 /nfs/dbraw/zinc/64/63/17/344646317.db2.gz RYJKFBCRMIDBSI-UHFFFAOYSA-N 0 0 140.182 1.004 10 30 ADEERN COC(C)(C)CCn1ccnc1C#N 230953888 344646392 /nfs/dbraw/zinc/64/63/92/344646392.db2.gz HMWIZHZLZOYRAK-UHFFFAOYSA-N 0 0 193.250 1.570 10 30 ADEERN COC(C)(C)Cc1nc(C#N)c(N)o1 230952527 344646425 /nfs/dbraw/zinc/64/64/25/344646425.db2.gz GZEJUJRBBUFGJM-UHFFFAOYSA-N 0 0 195.222 1.096 10 30 ADEERN C=C(C)[C@@H](O)C(C)(C)OC 230984429 344647290 /nfs/dbraw/zinc/64/72/90/344647290.db2.gz COACJRNFSYVJSY-SSDOTTSWSA-N 0 0 144.214 1.348 10 30 ADEERN C=C(C)[C@H](O)C(C)(C)OC 230984431 344647343 /nfs/dbraw/zinc/64/73/43/344647343.db2.gz COACJRNFSYVJSY-ZETCQYMHSA-N 0 0 144.214 1.348 10 30 ADEERN CC[C@H](CC#N)NC(=O)C(C)(C)OC 231034663 344647757 /nfs/dbraw/zinc/64/77/57/344647757.db2.gz MAJGLMVOABYJDU-MRVPVSSYSA-N 0 0 198.266 1.220 10 30 ADEERN CNc1c(C#N)cccc1OC 231105589 344648072 /nfs/dbraw/zinc/64/80/72/344648072.db2.gz LPVFYDBFZVKLDZ-UHFFFAOYSA-N 0 0 162.192 1.609 10 30 ADEERN C#C[C@@H](CC)Nc1cn(C)nc1CC 231083198 344648132 /nfs/dbraw/zinc/64/81/32/344648132.db2.gz UXEAGLJTWAYDGM-VIFPVBQESA-N 0 0 191.278 1.806 10 30 ADEERN C#CCNc1cn(C)nc1CC 231081872 344648156 /nfs/dbraw/zinc/64/81/56/344648156.db2.gz GCXYSUGUHDGKRS-UHFFFAOYSA-N 0 0 163.224 1.028 10 30 ADEERN CCc1nn(C)cc1N[C@H](C)C#N 231083668 344648179 /nfs/dbraw/zinc/64/81/79/344648179.db2.gz GGVNOGMLXVCAJB-SSDOTTSWSA-N 0 0 178.239 1.306 10 30 ADEERN C#C[C@H](C)Nc1cn(C)nc1CC 231082930 344648183 /nfs/dbraw/zinc/64/81/83/344648183.db2.gz SOGNEZYDHJNHSD-QMMMGPOBSA-N 0 0 177.251 1.416 10 30 ADEERN CCc1nn(C)cc1N=[N+]=[N-] 231091085 344648204 /nfs/dbraw/zinc/64/82/04/344648204.db2.gz HEBJMJQONSUUMY-UHFFFAOYSA-N 0 0 151.173 1.924 10 30 ADEERN C#C[C@H](CC)Nc1cn(C)nc1CC 231083201 344648249 /nfs/dbraw/zinc/64/82/49/344648249.db2.gz UXEAGLJTWAYDGM-SECBINFHSA-N 0 0 191.278 1.806 10 30 ADEERN CCc1nn(C)cc1N[C@@H](C)C#N 231083665 344648333 /nfs/dbraw/zinc/64/83/33/344648333.db2.gz GGVNOGMLXVCAJB-ZETCQYMHSA-N 0 0 178.239 1.306 10 30 ADEERN CN(CC#N)c1cc(Cl)ccc1N 231099716 344648367 /nfs/dbraw/zinc/64/83/67/344648367.db2.gz CDDZMYIWXJKPML-UHFFFAOYSA-N 0 0 195.653 1.882 10 30 ADEERN C#C[C@@H](C)Nc1cn(C)nc1CC 231082929 344648397 /nfs/dbraw/zinc/64/83/97/344648397.db2.gz SOGNEZYDHJNHSD-MRVPVSSYSA-N 0 0 177.251 1.416 10 30 ADEERN COc1cccc(C#N)c1NC=O 231109046 344648507 /nfs/dbraw/zinc/64/85/07/344648507.db2.gz DUWBLPQZFDUDAF-UHFFFAOYSA-N 0 0 176.175 1.135 10 30 ADEERN C#CC[C@H](C)Nc1cncc(Cl)n1 231147159 344648530 /nfs/dbraw/zinc/64/85/30/344648530.db2.gz MKUXPXGJOALBJG-ZETCQYMHSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC[C@H](C)Nc1ncnc(C)c1F 231146348 344648563 /nfs/dbraw/zinc/64/85/63/344648563.db2.gz SIVCTSIABUACCO-ZETCQYMHSA-N 0 0 193.225 1.748 10 30 ADEERN C#CCC(=O)c1cccc(OC)c1N 231113068 344648572 /nfs/dbraw/zinc/64/85/72/344648572.db2.gz WCRQYQXIMVKKIG-UHFFFAOYSA-N 0 0 189.214 1.483 10 30 ADEERN C#CC(=O)c1cccc(OC)c1N 231112667 344648578 /nfs/dbraw/zinc/64/85/78/344648578.db2.gz LLBWJCQMWLWMHR-UHFFFAOYSA-N 0 0 175.187 1.093 10 30 ADEERN C#CC[C@@H](O)c1cccc(OC)c1N 231115836 344648658 /nfs/dbraw/zinc/64/86/58/344648658.db2.gz KHBBCYAWKFKMQH-SECBINFHSA-N 0 0 191.230 1.334 10 30 ADEERN C#CC[C@@H](C)Nc1cncc(Cl)n1 231147137 344648662 /nfs/dbraw/zinc/64/86/62/344648662.db2.gz MKUXPXGJOALBJG-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#CC[C@H](O)c1cccc(OC)c1N 231115838 344648671 /nfs/dbraw/zinc/64/86/71/344648671.db2.gz KHBBCYAWKFKMQH-VIFPVBQESA-N 0 0 191.230 1.334 10 30 ADEERN COc1cccc(C#N)c1N(C)C 231109743 344648700 /nfs/dbraw/zinc/64/87/00/344648700.db2.gz FIHZDDVZVJWMOO-UHFFFAOYSA-N 0 0 176.219 1.633 10 30 ADEERN N#CCC(=O)NCCC1=CCCC1 231142839 344648800 /nfs/dbraw/zinc/64/88/00/344648800.db2.gz FSYCQTSPCURKFN-UHFFFAOYSA-N 0 0 178.235 1.517 10 30 ADEERN C#CC[C@@H](C)Nc1ncnc(C)c1F 231146322 344648835 /nfs/dbraw/zinc/64/88/35/344648835.db2.gz SIVCTSIABUACCO-SSDOTTSWSA-N 0 0 193.225 1.748 10 30 ADEERN C=CC(=O)c1cccc(OC)c1N 231113349 344648853 /nfs/dbraw/zinc/64/88/53/344648853.db2.gz XJCQRNSUGBAJQL-UHFFFAOYSA-N 0 0 177.203 1.646 10 30 ADEERN CCC(C)(CC)NC(=O)CC#N 231142065 344648868 /nfs/dbraw/zinc/64/88/68/344648868.db2.gz ZVFLDQMWEZWJQH-UHFFFAOYSA-N 0 0 168.240 1.595 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCSC1 231350520 344651306 /nfs/dbraw/zinc/65/13/06/344651306.db2.gz VZCOUYHFNDMIKV-SFYZADRCSA-N 0 0 170.281 1.384 10 30 ADEERN CC[C@@H](C#N)N[C@@H]1CCSC1 231350510 344651321 /nfs/dbraw/zinc/65/13/21/344651321.db2.gz VZCOUYHFNDMIKV-JGVFFNPUSA-N 0 0 170.281 1.384 10 30 ADEERN CCN(CCC#N)C(=O)C(C)(C)OC 231350093 344651384 /nfs/dbraw/zinc/65/13/84/344651384.db2.gz SIKNLOPZIAQOPW-UHFFFAOYSA-N 0 0 198.266 1.174 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CCSC1 231350513 344651394 /nfs/dbraw/zinc/65/13/94/344651394.db2.gz VZCOUYHFNDMIKV-HTQZYQBOSA-N 0 0 170.281 1.384 10 30 ADEERN CC[C@@H](C#N)N[C@H]1CCSC1 231350517 344651520 /nfs/dbraw/zinc/65/15/20/344651520.db2.gz VZCOUYHFNDMIKV-YUMQZZPRSA-N 0 0 170.281 1.384 10 30 ADEERN O=C1C=C(N[C@H]2CCSC2)CC1 231357365 344651814 /nfs/dbraw/zinc/65/18/14/344651814.db2.gz OSJBFCUFOLGHNJ-QMMMGPOBSA-N 0 0 183.276 1.328 10 30 ADEERN COC(=O)C#CCOC1CCCC1 231371747 344652268 /nfs/dbraw/zinc/65/22/68/344652268.db2.gz IWDARGMUIGZVBJ-UHFFFAOYSA-N 0 0 182.219 1.122 10 30 ADEERN O=C(CS)N1C2CCC1CC2 231373991 344652488 /nfs/dbraw/zinc/65/24/88/344652488.db2.gz ZNYNCDAIEVERBO-UHFFFAOYSA-N 0 0 171.265 1.070 10 30 ADEERN O/N=C1/CCc2c(O)cccc21 231422049 344653252 /nfs/dbraw/zinc/65/32/52/344653252.db2.gz IQMLTLPOBWCRRE-NTMALXAHSA-N 0 0 163.176 1.517 10 30 ADEERN COC(=O)CCC#CCCCCO 231438694 344653363 /nfs/dbraw/zinc/65/33/63/344653363.db2.gz OHAWYWOAMXSQRT-UHFFFAOYSA-N 0 0 184.235 1.106 10 30 ADEERN N#Cc1cc(Br)[nH]n1 231559107 344654107 /nfs/dbraw/zinc/65/41/07/344654107.db2.gz WDPVYIBCSWFBQV-UHFFFAOYSA-N 0 0 171.985 1.044 10 30 ADEERN C#Cc1nccn1-c1ccccc1 231503331 344654143 /nfs/dbraw/zinc/65/41/43/344654143.db2.gz ZQSYUZPSFVIOFQ-UHFFFAOYSA-N 0 0 168.199 1.854 10 30 ADEERN Cc1ccc(C#CC2CC2)nn1 231565563 344654386 /nfs/dbraw/zinc/65/43/86/344654386.db2.gz VFTXSPNVIXZIQJ-UHFFFAOYSA-N 0 0 158.204 1.547 10 30 ADEERN C#Cc1ccc2c(c1)CCN2 231565407 344654473 /nfs/dbraw/zinc/65/44/73/344654473.db2.gz OPOTVINPCCEJGE-UHFFFAOYSA-N 0 0 143.189 1.636 10 30 ADEERN Fc1cccnc1C#CC1CC1 231565590 344654540 /nfs/dbraw/zinc/65/45/40/344654540.db2.gz MGOFDJPSQBMZDD-UHFFFAOYSA-N 0 0 161.179 1.982 10 30 ADEERN C#Cc1ncnc(CC)c1F 231565542 344654543 /nfs/dbraw/zinc/65/45/43/344654543.db2.gz ADDCMOSTFAMKBF-UHFFFAOYSA-N 0 0 150.156 1.159 10 30 ADEERN C=C(CS)Cn1ccsc1=O 231635145 344655440 /nfs/dbraw/zinc/65/54/40/344655440.db2.gz FXROFDXONFMEOL-UHFFFAOYSA-N 0 0 187.289 1.396 10 30 ADEERN C=C(CS)CN1CCO[C@H](C)C1 231631679 344655696 /nfs/dbraw/zinc/65/56/96/344655696.db2.gz RJDURYCLRNYBGX-SECBINFHSA-N 0 0 187.308 1.193 10 30 ADEERN C=C(CS)Cn1ccccc1=O 231634778 344655418 /nfs/dbraw/zinc/65/54/18/344655418.db2.gz LODWAMCIVAVAON-UHFFFAOYSA-N 0 0 181.260 1.334 10 30 ADEERN C=C(CS)COC 231633866 344655430 /nfs/dbraw/zinc/65/54/30/344655430.db2.gz PSEIFLLZVYSAHH-UHFFFAOYSA-N 0 0 118.201 1.119 10 30 ADEERN C=C(CS)Cn1cc(C)cn1 231635081 344655433 /nfs/dbraw/zinc/65/54/33/344655433.db2.gz GTCDFMWYIPFBKP-UHFFFAOYSA-N 0 0 168.265 1.678 10 30 ADEERN Cc1cccc(NC(N)=O)c1C#N 231648662 344655473 /nfs/dbraw/zinc/65/54/73/344655473.db2.gz YKOQRAWQGMVLHO-UHFFFAOYSA-N 0 0 175.191 1.357 10 30 ADEERN C=C(CS)CSC 231636027 344655484 /nfs/dbraw/zinc/65/54/84/344655484.db2.gz WSYRCSSAKSFWKA-UHFFFAOYSA-N 0 0 134.269 1.835 10 30 ADEERN C=C(CS)Cn1cccn1 231634781 344655521 /nfs/dbraw/zinc/65/55/21/344655521.db2.gz RSCGXXMKYWBVJE-UHFFFAOYSA-N 0 0 154.238 1.369 10 30 ADEERN C=C(CS)Cn1ccnc1 231634788 344655541 /nfs/dbraw/zinc/65/55/41/344655541.db2.gz HBMWHPLOIUOADI-UHFFFAOYSA-N 0 0 154.238 1.369 10 30 ADEERN C=CCOCC(=C)CS 231633842 344655604 /nfs/dbraw/zinc/65/56/04/344655604.db2.gz AGXWJBDKLQUQKD-UHFFFAOYSA-N 0 0 144.239 1.675 10 30 ADEERN C=C(CS)Cn1nc(C)ccc1=O 231635303 344655608 /nfs/dbraw/zinc/65/56/08/344655608.db2.gz LGXOBMVBDXJWPN-UHFFFAOYSA-N 0 0 196.275 1.038 10 30 ADEERN C=C(CS)Cn1cnc(C)c1C 231635094 344655663 /nfs/dbraw/zinc/65/56/63/344655663.db2.gz PYOCCICWMKLTLB-UHFFFAOYSA-N 0 0 182.292 1.986 10 30 ADEERN C=C(CS)Cn1nccc1C 231635352 344655725 /nfs/dbraw/zinc/65/57/25/344655725.db2.gz HXHPMURICOMFNO-UHFFFAOYSA-N 0 0 168.265 1.678 10 30 ADEERN C=C(CS)Cn1ccc(C)n1 231635355 344655740 /nfs/dbraw/zinc/65/57/40/344655740.db2.gz CJDGGJWTSYASOV-UHFFFAOYSA-N 0 0 168.265 1.678 10 30 ADEERN C=C(CS)Cn1c(C)cccc1=O 231635085 344655765 /nfs/dbraw/zinc/65/57/65/344655765.db2.gz LVWQYXPQCFFNFZ-UHFFFAOYSA-N 0 0 195.287 1.643 10 30 ADEERN C=C(CS)COCC(F)F 231634592 344655770 /nfs/dbraw/zinc/65/57/70/344655770.db2.gz ODJMIADCPANRRV-UHFFFAOYSA-N 0 0 168.208 1.754 10 30 ADEERN C=C(CS)CN1CCO[C@@H](C)C1 231631676 344655823 /nfs/dbraw/zinc/65/58/23/344655823.db2.gz RJDURYCLRNYBGX-VIFPVBQESA-N 0 0 187.308 1.193 10 30 ADEERN C#CC(=O)c1cc(C)nc(C)c1 231655766 344656049 /nfs/dbraw/zinc/65/60/49/344656049.db2.gz LXFKBYWGDJAGOK-UHFFFAOYSA-N 0 0 159.188 1.514 10 30 ADEERN C#CCC(=O)c1cc(C)nc(C)c1 231655632 344656023 /nfs/dbraw/zinc/65/60/23/344656023.db2.gz BOCXSAUYJGBARB-UHFFFAOYSA-N 0 0 173.215 1.904 10 30 ADEERN C#CC[C@@H](O)c1cc(C)nc(C)c1 231656991 344656034 /nfs/dbraw/zinc/65/60/34/344656034.db2.gz UYBAPVGHUUQZAY-LLVKDONJSA-N 0 0 175.231 1.755 10 30 ADEERN C#CC[C@H](O)c1cc(C)nc(C)c1 231656993 344656095 /nfs/dbraw/zinc/65/60/95/344656095.db2.gz UYBAPVGHUUQZAY-NSHDSACASA-N 0 0 175.231 1.755 10 30 ADEERN C=C(Cl)CNc1nn(C)cc1N 231661746 344656382 /nfs/dbraw/zinc/65/63/82/344656382.db2.gz JUKWFNFZBZOLNG-UHFFFAOYSA-N 0 0 186.646 1.167 10 30 ADEERN C=C[C@@H](NN)c1cc(C)nc(C)c1 231674161 344656874 /nfs/dbraw/zinc/65/68/74/344656874.db2.gz OHOKNDYWDWJMHH-SNVBAGLBSA-N 0 0 177.251 1.389 10 30 ADEERN Cn1cc([N+](=O)[O-])c(N=[N+]=[N-])n1 231673912 344657020 /nfs/dbraw/zinc/65/70/20/344657020.db2.gz HHURROFNUDKNJD-UHFFFAOYSA-N 0 0 168.116 1.270 10 30 ADEERN C=C[C@H](NN)c1cc(C)nc(C)c1 231674165 344657058 /nfs/dbraw/zinc/65/70/58/344657058.db2.gz OHOKNDYWDWJMHH-JTQLQIEISA-N 0 0 177.251 1.389 10 30 ADEERN CCC[C@@H]1C[C@@H]1NC(=O)C(C)(C)C#N 231691977 344657368 /nfs/dbraw/zinc/65/73/68/344657368.db2.gz ZHRXAZWBCZCCAW-BDAKNGLRSA-N 0 0 194.278 1.841 10 30 ADEERN CCC[C@@H]1C[C@@H]1NC(=O)[C@@H](C)C#N 231694634 344657432 /nfs/dbraw/zinc/65/74/32/344657432.db2.gz QMIBOCHOGPDZHM-YIZRAAEISA-N 0 0 180.251 1.451 10 30 ADEERN CCN(CCC#N)C(=O)CC1CCC1 231702309 344657461 /nfs/dbraw/zinc/65/74/61/344657461.db2.gz DPXNBXDDDTYVDU-UHFFFAOYSA-N 0 0 194.278 1.939 10 30 ADEERN CCC[C@H]1C[C@H]1NC(=O)C(C)(C)C#N 231691987 344657552 /nfs/dbraw/zinc/65/75/52/344657552.db2.gz ZHRXAZWBCZCCAW-DTWKUNHWSA-N 0 0 194.278 1.841 10 30 ADEERN CCC[C@H]1C[C@@H]1NC(=O)C(C)(C)C#N 231691980 344657562 /nfs/dbraw/zinc/65/75/62/344657562.db2.gz ZHRXAZWBCZCCAW-IUCAKERBSA-N 0 0 194.278 1.841 10 30 ADEERN Cc1ccc([C@H](O)C=O)c(F)c1F 231723535 344658116 /nfs/dbraw/zinc/65/81/16/344658116.db2.gz CIONUALIHYQLEL-SSDOTTSWSA-N 0 0 186.157 1.506 10 30 ADEERN Cc1ccc([C@@H](O)C=O)c(F)c1F 231723533 344658222 /nfs/dbraw/zinc/65/82/22/344658222.db2.gz CIONUALIHYQLEL-ZETCQYMHSA-N 0 0 186.157 1.506 10 30 ADEERN CC(=O)/C(C)=C/c1cnn(C)c1C 231745713 344658550 /nfs/dbraw/zinc/65/85/50/344658550.db2.gz AZHPCMLTUZNUKD-FNORWQNLSA-N 0 0 178.235 1.721 10 30 ADEERN CC(=O)/C(C)=C/c1ccnc(C)n1 231745869 344658630 /nfs/dbraw/zinc/65/86/30/344658630.db2.gz FCGBYQVJKQKYCQ-VOTSOKGWSA-N 0 0 176.219 1.777 10 30 ADEERN CC(=O)/C(C)=C/c1ccnn1C 231746116 344658528 /nfs/dbraw/zinc/65/85/28/344658528.db2.gz FMQKOZXMZWFOAB-VOTSOKGWSA-N 0 0 164.208 1.412 10 30 ADEERN CC(=O)/C(C)=C/[C@H]1CCOC1 231746038 344658538 /nfs/dbraw/zinc/65/85/38/344658538.db2.gz REEQTLPZVBWFJJ-VPIOIWJLSA-N 0 0 154.209 1.558 10 30 ADEERN CC(=O)/C(C)=C/c1cn(C)nc1C 231746543 344658542 /nfs/dbraw/zinc/65/85/42/344658542.db2.gz JVUWFSRIODVJBY-FNORWQNLSA-N 0 0 178.235 1.721 10 30 ADEERN CC(=O)/C(C)=C/c1ccncn1 231746230 344658546 /nfs/dbraw/zinc/65/85/46/344658546.db2.gz RCKIWIXAHFMUBK-FNORWQNLSA-N 0 0 162.192 1.469 10 30 ADEERN CC(=O)/C(C)=C/C1CCOCC1 231745439 344658552 /nfs/dbraw/zinc/65/85/52/344658552.db2.gz MYZSZAXIJQXZLA-BQYQJAHWSA-N 0 0 168.236 1.948 10 30 ADEERN CC(=O)/C(C)=C/c1cncn1C 231745576 344658556 /nfs/dbraw/zinc/65/85/56/344658556.db2.gz ZWHUEIITYLECQB-QPJJXVBHSA-N 0 0 164.208 1.412 10 30 ADEERN Cc1cnc([C@H](C)NCCC#N)o1 231742164 344658571 /nfs/dbraw/zinc/65/85/71/344658571.db2.gz YCIYQWLPCOLSAN-QMMMGPOBSA-N 0 0 179.223 1.547 10 30 ADEERN Cc1cnc([C@@H](C)NCCC#N)o1 231742161 344658577 /nfs/dbraw/zinc/65/85/77/344658577.db2.gz YCIYQWLPCOLSAN-MRVPVSSYSA-N 0 0 179.223 1.547 10 30 ADEERN CC(=O)/C(C)=C/[C@H]1CCCOC1 231746028 344658600 /nfs/dbraw/zinc/65/86/00/344658600.db2.gz PIVPIAAGPIUFLY-QEHWCHDUSA-N 0 0 168.236 1.948 10 30 ADEERN CC(=O)/C(C)=C/[C@@H]1CCOC1 231746036 344658642 /nfs/dbraw/zinc/65/86/42/344658642.db2.gz REEQTLPZVBWFJJ-IWGCBNPKSA-N 0 0 154.209 1.558 10 30 ADEERN CC(=O)/C(C)=C/[C@@H]1CCCOC1 231746023 344658653 /nfs/dbraw/zinc/65/86/53/344658653.db2.gz PIVPIAAGPIUFLY-PCGIRMHASA-N 0 0 168.236 1.948 10 30 ADEERN CC(=O)/C(C)=C/c1cnn(C)c1 231745637 344658658 /nfs/dbraw/zinc/65/86/58/344658658.db2.gz OPUKOENYAGOHFX-QPJJXVBHSA-N 0 0 164.208 1.412 10 30 ADEERN CC(C)(C#N)c1nc(N)cs1 231791979 344661494 /nfs/dbraw/zinc/66/14/94/344661494.db2.gz WGIJWFIWFBZSFD-UHFFFAOYSA-N 0 0 167.237 1.526 10 30 ADEERN Cc1sc(C(C)(C)C#N)nc1N 231791984 344661559 /nfs/dbraw/zinc/66/15/59/344661559.db2.gz MFGIZQBPZBATPY-UHFFFAOYSA-N 0 0 181.264 1.835 10 30 ADEERN CC(C)(C#N)c1nc(C=O)cs1 231791496 344661566 /nfs/dbraw/zinc/66/15/66/344661566.db2.gz PKLZGGJYCIYZHK-UHFFFAOYSA-N 0 0 180.232 1.757 10 30 ADEERN C[C@H](O)c1csc(C(C)(C)C#N)n1 231791931 344661595 /nfs/dbraw/zinc/66/15/95/344661595.db2.gz YBAWMLOCRHOAES-LURJTMIESA-N 0 0 196.275 1.998 10 30 ADEERN Cc1cc(C#N)nc(N(C)C2CC2)n1 231896680 344663472 /nfs/dbraw/zinc/66/34/72/344663472.db2.gz LJNCAYDOJLHMCE-UHFFFAOYSA-N 0 0 188.234 1.255 10 30 ADEERN N#Cc1ccnc(NC2CCCC2)n1 231895230 344663530 /nfs/dbraw/zinc/66/35/30/344663530.db2.gz CFTWTPNPYPWUSV-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN CCCNc1nccc(C#N)n1 231895173 344663533 /nfs/dbraw/zinc/66/35/33/344663533.db2.gz FHRHHCGHQOCYBJ-UHFFFAOYSA-N 0 0 162.196 1.170 10 30 ADEERN CN(CC#N)Cc1cncc(F)c1 231893151 344663549 /nfs/dbraw/zinc/66/35/49/344663549.db2.gz DKXIOKQSHJHHRE-UHFFFAOYSA-N 0 0 179.198 1.176 10 30 ADEERN CC(C)(C)Nc1nccc(C#N)n1 231895184 344663557 /nfs/dbraw/zinc/66/35/57/344663557.db2.gz ASIYJGVWHSJFLP-UHFFFAOYSA-N 0 0 176.223 1.559 10 30 ADEERN Cc1cc(C#N)nc(NCC2CC2)n1 231895318 344663562 /nfs/dbraw/zinc/66/35/62/344663562.db2.gz YSKMQHPGKNJPJZ-UHFFFAOYSA-N 0 0 188.234 1.479 10 30 ADEERN CC[C@@H](C)Nc1nccc(C#N)n1 231895215 344663566 /nfs/dbraw/zinc/66/35/66/344663566.db2.gz YFOPVQSRSUXOBE-SSDOTTSWSA-N 0 0 176.223 1.559 10 30 ADEERN CCC(C)(C)Nc1nccc(C#N)n1 231895180 344663586 /nfs/dbraw/zinc/66/35/86/344663586.db2.gz UKJZFSJVCVNVTF-UHFFFAOYSA-N 0 0 190.250 1.949 10 30 ADEERN CCN(C)c1nc(C)cc(C#N)n1 231896667 344663620 /nfs/dbraw/zinc/66/36/20/344663620.db2.gz OISGSXLZOVYPFX-UHFFFAOYSA-N 0 0 176.223 1.113 10 30 ADEERN CCNc1nc(C)cc(C#N)n1 231895248 344663676 /nfs/dbraw/zinc/66/36/76/344663676.db2.gz SDSVWJHWSNZYJT-UHFFFAOYSA-N 0 0 162.196 1.089 10 30 ADEERN CC[C@H](C)Nc1nccc(C#N)n1 231895218 344663680 /nfs/dbraw/zinc/66/36/80/344663680.db2.gz YFOPVQSRSUXOBE-ZETCQYMHSA-N 0 0 176.223 1.559 10 30 ADEERN CCC(CC)Nc1nccc(C#N)n1 231895237 344663709 /nfs/dbraw/zinc/66/37/09/344663709.db2.gz JVANDDFSQAPZTK-UHFFFAOYSA-N 0 0 190.250 1.949 10 30 ADEERN CC(C)[C@@H](C)Nc1nccc(C#N)n1 231896590 344663725 /nfs/dbraw/zinc/66/37/25/344663725.db2.gz DYQTUEFBCHNFAM-MRVPVSSYSA-N 0 0 190.250 1.805 10 30 ADEERN CC(C)Nc1nccc(C#N)n1 231895200 344663795 /nfs/dbraw/zinc/66/37/95/344663795.db2.gz MTAHPFNLXKJRBI-UHFFFAOYSA-N 0 0 162.196 1.169 10 30 ADEERN CC(C)CCNc1nccc(C#N)n1 231895678 344663815 /nfs/dbraw/zinc/66/38/15/344663815.db2.gz UAOXXXRXNZHODR-UHFFFAOYSA-N 0 0 190.250 1.806 10 30 ADEERN CC(C)[C@H](C)Nc1nccc(C#N)n1 231896592 344663857 /nfs/dbraw/zinc/66/38/57/344663857.db2.gz DYQTUEFBCHNFAM-QMMMGPOBSA-N 0 0 190.250 1.805 10 30 ADEERN CCN(c1nccc(C#N)n1)C1CC1 231896677 344663881 /nfs/dbraw/zinc/66/38/81/344663881.db2.gz ZSUAZMLNXVMWOO-UHFFFAOYSA-N 0 0 188.234 1.337 10 30 ADEERN CC(C)CNc1nccc(C#N)n1 231895225 344663896 /nfs/dbraw/zinc/66/38/96/344663896.db2.gz AAJSEMKEYSUFRI-UHFFFAOYSA-N 0 0 176.223 1.416 10 30 ADEERN CCCCNc1nccc(C#N)n1 231895585 344663899 /nfs/dbraw/zinc/66/38/99/344663899.db2.gz KYBOGZSGCSSORO-UHFFFAOYSA-N 0 0 176.223 1.560 10 30 ADEERN N#Cc1ccnc(NCC2CC2)n1 231895321 344663912 /nfs/dbraw/zinc/66/39/12/344663912.db2.gz ODFWEXGBQBKVEJ-UHFFFAOYSA-N 0 0 174.207 1.170 10 30 ADEERN CN(CC1CC1)c1nccc(C#N)n1 231897592 344664096 /nfs/dbraw/zinc/66/40/96/344664096.db2.gz LDVIBJYWYFWKBD-UHFFFAOYSA-N 0 0 188.234 1.194 10 30 ADEERN N#Cc1ccnc(NCC2CCC2)n1 231896809 344664078 /nfs/dbraw/zinc/66/40/78/344664078.db2.gz CGTDRNXHBNLUHU-UHFFFAOYSA-N 0 0 188.234 1.560 10 30 ADEERN C[C@H]1C[C@H]1Nc1nccc(C#N)n1 231900565 344664162 /nfs/dbraw/zinc/66/41/62/344664162.db2.gz QSXPUJPSJMHFQO-POYBYMJQSA-N 0 0 174.207 1.169 10 30 ADEERN C[C@@H]1C[C@H]1Nc1nccc(C#N)n1 231900562 344664170 /nfs/dbraw/zinc/66/41/70/344664170.db2.gz QSXPUJPSJMHFQO-HTRCEHHLSA-N 0 0 174.207 1.169 10 30 ADEERN CSCCNc1nccc(C#N)n1 231901972 344664186 /nfs/dbraw/zinc/66/41/86/344664186.db2.gz OEJCJMYYUGKWGD-UHFFFAOYSA-N 0 0 194.263 1.123 10 30 ADEERN Cc1cc(C#N)nc(N[C@@H]2C[C@@H]2C)n1 231900547 344664227 /nfs/dbraw/zinc/66/42/27/344664227.db2.gz PBSFPTZEPJOVNJ-IMTBSYHQSA-N 0 0 188.234 1.477 10 30 ADEERN N#Cc1ccnc(NC2CCC2)n1 231900544 344664234 /nfs/dbraw/zinc/66/42/34/344664234.db2.gz ZEPGNRHKLOKYKJ-UHFFFAOYSA-N 0 0 174.207 1.313 10 30 ADEERN Cc1cc(C#N)nc(N[C@H]2C[C@@H]2C)n1 231900549 344664241 /nfs/dbraw/zinc/66/42/41/344664241.db2.gz PBSFPTZEPJOVNJ-RCOVLWMOSA-N 0 0 188.234 1.477 10 30 ADEERN Cc1cc(C#N)nc(N[C@H]2C[C@H]2C)n1 231900555 344664247 /nfs/dbraw/zinc/66/42/47/344664247.db2.gz PBSFPTZEPJOVNJ-MUWHJKNJSA-N 0 0 188.234 1.477 10 30 ADEERN C[C@H]1C[C@@H]1Nc1nccc(C#N)n1 231900559 344664267 /nfs/dbraw/zinc/66/42/67/344664267.db2.gz QSXPUJPSJMHFQO-XPUUQOCRSA-N 0 0 174.207 1.169 10 30 ADEERN N#Cc1ccnc(NCC(F)F)n1 231904265 344664592 /nfs/dbraw/zinc/66/45/92/344664592.db2.gz JGLFCSXQDTZXCF-UHFFFAOYSA-N 0 0 184.149 1.025 10 30 ADEERN CC#CCNc1nc(C)cc(C#N)n1 231905479 344664594 /nfs/dbraw/zinc/66/45/94/344664594.db2.gz RDNYLHLJTPKROB-UHFFFAOYSA-N 0 0 186.218 1.092 10 30 ADEERN N#C[C@@H]1CCC[C@H]1n1cc[nH]c1=O 231930640 344664702 /nfs/dbraw/zinc/66/47/02/344664702.db2.gz DRSPKGOXNTYITE-JGVFFNPUSA-N 0 0 177.207 1.041 10 30 ADEERN C=C=CC(=O)c1cnn2ccccc12 231930178 344664704 /nfs/dbraw/zinc/66/47/04/344664704.db2.gz MLAQQRGWSCGBLL-UHFFFAOYSA-N 0 0 184.198 1.540 10 30 ADEERN C#CCCC(=O)c1cnn2ccncc12 231933605 344664708 /nfs/dbraw/zinc/66/47/08/344664708.db2.gz VULJAOKIAACTDO-UHFFFAOYSA-N 0 0 199.213 1.325 10 30 ADEERN C=C=CC(=O)c1nn(C)c2ccccc12 231930184 344664711 /nfs/dbraw/zinc/66/47/11/344664711.db2.gz JYRPQGPZOVILKG-UHFFFAOYSA-N 0 0 198.225 1.779 10 30 ADEERN CC=C=CC(=O)c1cnn2ccncc12 231930921 344664747 /nfs/dbraw/zinc/66/47/47/344664747.db2.gz ARZWLCCKASAEON-UHFFFAOYSA-N 0 0 199.213 1.325 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1n1cc[nH]c1=O 231930635 344664814 /nfs/dbraw/zinc/66/48/14/344664814.db2.gz DRSPKGOXNTYITE-YUMQZZPRSA-N 0 0 177.207 1.041 10 30 ADEERN N#C[C@H]1CCC[C@H]1n1cc[nH]c1=O 231930643 344664883 /nfs/dbraw/zinc/66/48/83/344664883.db2.gz DRSPKGOXNTYITE-HTQZYQBOSA-N 0 0 177.207 1.041 10 30 ADEERN C#CCC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C 231930905 344664891 /nfs/dbraw/zinc/66/48/91/344664891.db2.gz TXRLWIQGQBSRKB-KBIXCLLPSA-N 0 0 180.247 1.638 10 30 ADEERN N#C[C@H]1CCC[C@@H]1n1cc[nH]c1=O 231930638 344665048 /nfs/dbraw/zinc/66/50/48/344665048.db2.gz DRSPKGOXNTYITE-SFYZADRCSA-N 0 0 177.207 1.041 10 30 ADEERN C=CC(=O)c1cnn2ccccc12 231934810 344665312 /nfs/dbraw/zinc/66/53/12/344665312.db2.gz HYXCOVWZMDIIMK-UHFFFAOYSA-N 0 0 172.187 1.703 10 30 ADEERN C=CC(=O)c1cnn2ccncc12 231934814 344665339 /nfs/dbraw/zinc/66/53/39/344665339.db2.gz CSDVIMOCUGAVAI-UHFFFAOYSA-N 0 0 173.175 1.098 10 30 ADEERN C=CC(=O)c1nn(C)c2ccccc12 231934819 344665363 /nfs/dbraw/zinc/66/53/63/344665363.db2.gz JIYPMXQGBOULHD-UHFFFAOYSA-N 0 0 186.214 1.942 10 30 ADEERN C#CC(=O)c1cnn2ccccc12 231934515 344665445 /nfs/dbraw/zinc/66/54/45/344665445.db2.gz XYYMQDXETSNACC-UHFFFAOYSA-N 0 0 170.171 1.150 10 30 ADEERN C=CC(=O)Cc1ccoc1 232485035 344679882 /nfs/dbraw/zinc/67/98/82/344679882.db2.gz WCPRTBWWIVRSMV-UHFFFAOYSA-N 0 0 136.150 1.577 10 30 ADEERN CC(C)Sc1nccc(C#N)n1 231937129 344665825 /nfs/dbraw/zinc/66/58/25/344665825.db2.gz KWXGMRCLHYPWIM-UHFFFAOYSA-N 0 0 179.248 1.849 10 30 ADEERN C=CC[C@@H](C)n1cc[nH]c1=O 231940027 344666523 /nfs/dbraw/zinc/66/65/23/344666523.db2.gz MSMMSCAMEYYCQE-SSDOTTSWSA-N 0 0 152.197 1.314 10 30 ADEERN N#Cc1ccnc(Nn2cccc2)n1 231940300 344666569 /nfs/dbraw/zinc/66/65/69/344666569.db2.gz FAGYHPUUOCFNET-UHFFFAOYSA-N 0 0 185.190 1.025 10 30 ADEERN C=CC[C@H](C)n1cc[nH]c1=O 231940030 344666637 /nfs/dbraw/zinc/66/66/37/344666637.db2.gz MSMMSCAMEYYCQE-ZETCQYMHSA-N 0 0 152.197 1.314 10 30 ADEERN C=C(C)[C@H](O)c1cnn2ccccc12 231960127 344666960 /nfs/dbraw/zinc/66/69/60/344666960.db2.gz XWCXTTSPQOYTIS-NSHDSACASA-N 0 0 188.230 1.944 10 30 ADEERN C=C(C)[C@@H](O)c1cnn2ccccc12 231960123 344667022 /nfs/dbraw/zinc/66/70/22/344667022.db2.gz XWCXTTSPQOYTIS-LLVKDONJSA-N 0 0 188.230 1.944 10 30 ADEERN N#Cc1ccnc(N=[N+]=[N-])n1 231958703 344667097 /nfs/dbraw/zinc/66/70/97/344667097.db2.gz HJLSNXJONBUYKA-UHFFFAOYSA-N 0 0 146.113 1.290 10 30 ADEERN C#CC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C 231958571 344667153 /nfs/dbraw/zinc/66/71/53/344667153.db2.gz OUMBBGVQNUUJIR-GHCJXIJMSA-N 0 0 166.220 1.248 10 30 ADEERN Cc1cc(C#N)nc(N=[N+]=[N-])n1 231958700 344667160 /nfs/dbraw/zinc/66/71/60/344667160.db2.gz OXPFBGOUNUUZDH-UHFFFAOYSA-N 0 0 160.140 1.599 10 30 ADEERN C=CC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C 231966196 344667208 /nfs/dbraw/zinc/66/72/08/344667208.db2.gz FERUPOFLFYWAMF-GHCJXIJMSA-N 0 0 168.236 1.801 10 30 ADEERN C=C[C@@H](NN)c1cnn2ccccc12 231964925 344667217 /nfs/dbraw/zinc/66/72/17/344667217.db2.gz HKYGCAWQTOLGEF-SECBINFHSA-N 0 0 188.234 1.025 10 30 ADEERN C=C[C@H](NN)c1cnn2ccccc12 231964928 344667256 /nfs/dbraw/zinc/66/72/56/344667256.db2.gz HKYGCAWQTOLGEF-VIFPVBQESA-N 0 0 188.234 1.025 10 30 ADEERN CC[C@@H](C#N)Nc1cn(C)nc1C 231977714 344667682 /nfs/dbraw/zinc/66/76/82/344667682.db2.gz JAYBUVITMABRFJ-QMMMGPOBSA-N 0 0 178.239 1.443 10 30 ADEERN CC[C@H](C#N)Nc1cn(C)nc1C 231977717 344667756 /nfs/dbraw/zinc/66/77/56/344667756.db2.gz JAYBUVITMABRFJ-MRVPVSSYSA-N 0 0 178.239 1.443 10 30 ADEERN Cn1ccc(C2=CC(=O)CC2)n1 231980117 344668231 /nfs/dbraw/zinc/66/82/31/344668231.db2.gz SWCSEPBVTPHLHG-UHFFFAOYSA-N 0 0 162.192 1.166 10 30 ADEERN Cc1ccc([C@H](O)C=O)cc1Cl 231981595 344668745 /nfs/dbraw/zinc/66/87/45/344668745.db2.gz HGPVSGFOOZMXDB-SECBINFHSA-N 0 0 184.622 1.881 10 30 ADEERN CCN(CC#N)C[C@H]1CC[C@@H](C)O1 232001413 344669526 /nfs/dbraw/zinc/66/95/26/344669526.db2.gz FDTMTFXONPUPHO-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H]1CC[C@@H](CN2CCC[C@@H]2C#N)O1 232001546 344669659 /nfs/dbraw/zinc/66/96/59/344669659.db2.gz YFMHVQLTKCKMBM-MXWKQRLJSA-N 0 0 194.278 1.542 10 30 ADEERN CCN(CC#N)C[C@@H]1CC[C@@H](C)O1 232001409 344669750 /nfs/dbraw/zinc/66/97/50/344669750.db2.gz FDTMTFXONPUPHO-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H]1CC[C@H](CN2CCC[C@@H]2C#N)O1 232001550 344669785 /nfs/dbraw/zinc/66/97/85/344669785.db2.gz YFMHVQLTKCKMBM-GMTAPVOTSA-N 0 0 194.278 1.542 10 30 ADEERN C[C@H]1CC[C@H](Cn2ccnc2C#N)O1 232044821 344670707 /nfs/dbraw/zinc/67/07/07/344670707.db2.gz LGLQGICIBJJVEN-DTWKUNHWSA-N 0 0 191.234 1.322 10 30 ADEERN Cc1cncc(NC(=O)CCS)c1 232083350 344671609 /nfs/dbraw/zinc/67/16/09/344671609.db2.gz FKQMTLLFSAGJMS-UHFFFAOYSA-N 0 0 196.275 1.648 10 30 ADEERN Cc1cncc(NC(=O)[C@@H](C)S)c1 232083352 344671612 /nfs/dbraw/zinc/67/16/12/344671612.db2.gz WWEHMDMREBOKFF-SSDOTTSWSA-N 0 0 196.275 1.647 10 30 ADEERN Cc1cncc(NC(=O)[C@H](C)S)c1 232083354 344671725 /nfs/dbraw/zinc/67/17/25/344671725.db2.gz WWEHMDMREBOKFF-ZETCQYMHSA-N 0 0 196.275 1.647 10 30 ADEERN CN(CC#N)C[C@@H](O)CC1CCCC1 232135537 344672502 /nfs/dbraw/zinc/67/25/02/344672502.db2.gz BPHGQEAGZXUPEI-NSHDSACASA-N 0 0 196.294 1.383 10 30 ADEERN C=CCC(=O)Nc1cnc(Cl)cn1 232112509 344672603 /nfs/dbraw/zinc/67/26/03/344672603.db2.gz SJJAETFGTZGUHJ-UHFFFAOYSA-N 0 0 197.625 1.645 10 30 ADEERN CN(CC#N)C[C@H](O)CC1CCCC1 232135539 344672682 /nfs/dbraw/zinc/67/26/82/344672682.db2.gz BPHGQEAGZXUPEI-LLVKDONJSA-N 0 0 196.294 1.383 10 30 ADEERN C[C@@H](C#N)C(=O)CC1CCC1 232160795 344672926 /nfs/dbraw/zinc/67/29/26/344672926.db2.gz ZFOMADPEGCIYGZ-ZETCQYMHSA-N 0 0 151.209 1.905 10 30 ADEERN C#CC(=O)CC1CCC1 232176717 344672933 /nfs/dbraw/zinc/67/29/33/344672933.db2.gz UYFBWTNFCHWWKA-UHFFFAOYSA-N 0 0 122.167 1.379 10 30 ADEERN C=CCCNC(=O)CC1CCC1 232163074 344672944 /nfs/dbraw/zinc/67/29/44/344672944.db2.gz FGHWZYIIIZLDJZ-UHFFFAOYSA-N 0 0 167.252 1.869 10 30 ADEERN C[C@H](C#N)C(=O)CC1CCC1 232160797 344672959 /nfs/dbraw/zinc/67/29/59/344672959.db2.gz ZFOMADPEGCIYGZ-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN C#CCC(=O)CC1CCC1 232176160 344672979 /nfs/dbraw/zinc/67/29/79/344672979.db2.gz KHOBTOPGEKISIM-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN N#CCC(=O)CC1CCC1 232160649 344673021 /nfs/dbraw/zinc/67/30/21/344673021.db2.gz LKLYCHRBJDLFNM-UHFFFAOYSA-N 0 0 137.182 1.659 10 30 ADEERN C#C[C@H](O)CC1CCC1 232186060 344673083 /nfs/dbraw/zinc/67/30/83/344673083.db2.gz LZMQOJWZLDYMAF-QMMMGPOBSA-N 0 0 124.183 1.171 10 30 ADEERN N#C[C@@]1(c2ccc(N)cc2)C[C@@H]1CO 232274724 344673371 /nfs/dbraw/zinc/67/33/71/344673371.db2.gz KDTVTLQZYFUNNK-MWLCHTKSSA-N 0 0 188.230 1.042 10 30 ADEERN N#C[C@@]1(c2ccc(N)cc2)C[C@H]1CO 232274727 344673428 /nfs/dbraw/zinc/67/34/28/344673428.db2.gz KDTVTLQZYFUNNK-GXSJLCMTSA-N 0 0 188.230 1.042 10 30 ADEERN N#C[C@]1(c2ccc(N)cc2)C[C@@H]1CO 232274725 344673449 /nfs/dbraw/zinc/67/34/49/344673449.db2.gz KDTVTLQZYFUNNK-KOLCDFICSA-N 0 0 188.230 1.042 10 30 ADEERN N#CC(F)(F)c1ccc(N)cc1 232274761 344673488 /nfs/dbraw/zinc/67/34/88/344673488.db2.gz PUJAXZAOZQJHEX-UHFFFAOYSA-N 0 0 168.146 1.884 10 30 ADEERN CSc1ccccc1N/C(N)=N/O 232277997 344673718 /nfs/dbraw/zinc/67/37/18/344673718.db2.gz FDCKQVRNWZNVDA-UHFFFAOYSA-N 0 0 197.263 1.524 10 30 ADEERN N#CC1(c2cccc(N)c2)CC(=O)C1 232275112 344673840 /nfs/dbraw/zinc/67/38/40/344673840.db2.gz AQCKKOSPRKAQKD-UHFFFAOYSA-N 0 0 186.214 1.393 10 30 ADEERN N#CCc1nnc2ccccc2n1 232321374 344675229 /nfs/dbraw/zinc/67/52/29/344675229.db2.gz UQFNNZHGMYVVMG-UHFFFAOYSA-N 0 0 170.175 1.091 10 30 ADEERN C[C@@H](C#N)Oc1ccc(C#N)cc1F 232342520 344675275 /nfs/dbraw/zinc/67/52/75/344675275.db2.gz VMEKSOOCIAIUDT-ZETCQYMHSA-N 0 0 190.177 1.988 10 30 ADEERN Cc1ccc(C#N)cc1OC[C@H]1CO1 232317881 344675299 /nfs/dbraw/zinc/67/52/99/344675299.db2.gz JFJTYFVXWPKGDQ-SNVBAGLBSA-N 0 0 189.214 1.644 10 30 ADEERN C[C@H](C#N)Oc1ccc(C#N)cc1F 232342522 344675390 /nfs/dbraw/zinc/67/53/90/344675390.db2.gz VMEKSOOCIAIUDT-SSDOTTSWSA-N 0 0 190.177 1.988 10 30 ADEERN Cc1cccc(OC/C(N)=N/O)c1F 232320263 344675427 /nfs/dbraw/zinc/67/54/27/344675427.db2.gz HDMPZUAMHRKLOZ-UHFFFAOYSA-N 0 0 198.197 1.259 10 30 ADEERN Cc1ccc(C#N)cc1OC[C@@H]1CO1 232317879 344675465 /nfs/dbraw/zinc/67/54/65/344675465.db2.gz JFJTYFVXWPKGDQ-JTQLQIEISA-N 0 0 189.214 1.644 10 30 ADEERN COc1ccc(O[C@@H](C)C#N)cc1N 232310636 344675468 /nfs/dbraw/zinc/67/54/68/344675468.db2.gz ITDVMDOYIRSREH-ZETCQYMHSA-N 0 0 192.218 1.568 10 30 ADEERN COc1ccc(O[C@H](C)C#N)cc1N 232310638 344675541 /nfs/dbraw/zinc/67/55/41/344675541.db2.gz ITDVMDOYIRSREH-SSDOTTSWSA-N 0 0 192.218 1.568 10 30 ADEERN Cc1cc(O)cc(OCC#N)c1 232396517 344676333 /nfs/dbraw/zinc/67/63/33/344676333.db2.gz QMMGAVATZWPQMT-UHFFFAOYSA-N 0 0 163.176 1.603 10 30 ADEERN C=C(C[NH2+]Cc1ccccc1)C(=O)[O-] 232426247 344676140 /nfs/dbraw/zinc/67/61/40/344676140.db2.gz LRYDNJLCEOGWIM-UHFFFAOYSA-N 0 0 191.230 1.417 10 30 ADEERN C#CC[C@H](NN)[C@H]1CCC[C@@H](C)C1 232432324 344676146 /nfs/dbraw/zinc/67/61/46/344676146.db2.gz VRKONBZNKJJYQQ-VWYCJHECSA-N 0 0 180.295 1.668 10 30 ADEERN Cc1cc(O)cc(O[C@H](C)C#N)c1 232398233 344676207 /nfs/dbraw/zinc/67/62/07/344676207.db2.gz ONCHOHDAFNZYSH-MRVPVSSYSA-N 0 0 177.203 1.992 10 30 ADEERN N#CCOc1ccc2c(c1)CC[C@@H]2O 232417874 344676220 /nfs/dbraw/zinc/67/62/20/344676220.db2.gz LMXTUBZSZKZQQS-NSHDSACASA-N 0 0 189.214 1.569 10 30 ADEERN C#CC[C@H](NN)[C@@H]1CCC[C@@H](C)C1 232432321 344676249 /nfs/dbraw/zinc/67/62/49/344676249.db2.gz VRKONBZNKJJYQQ-MXWKQRLJSA-N 0 0 180.295 1.668 10 30 ADEERN N#CCOc1ccc2c(c1)CC[C@H]2O 232417876 344676278 /nfs/dbraw/zinc/67/62/78/344676278.db2.gz LMXTUBZSZKZQQS-LLVKDONJSA-N 0 0 189.214 1.569 10 30 ADEERN C#CCOc1ccc2c(c1)CC[C@@H]2O 232418036 344676283 /nfs/dbraw/zinc/67/62/83/344676283.db2.gz YRHMQMQCSIVVEQ-LBPRGKRZSA-N 0 0 188.226 1.678 10 30 ADEERN CN[C@H](C#N)c1ccc(O)c(F)c1 232423841 344676308 /nfs/dbraw/zinc/67/63/08/344676308.db2.gz IHIVORVXKNUPLU-MRVPVSSYSA-N 0 0 180.182 1.315 10 30 ADEERN Cc1cc(O)cc(O[C@@H](C)C#N)c1 232398231 344676314 /nfs/dbraw/zinc/67/63/14/344676314.db2.gz ONCHOHDAFNZYSH-QMMMGPOBSA-N 0 0 177.203 1.992 10 30 ADEERN C[C@H](C#N)Oc1ccc(C=O)cc1F 232434780 344676337 /nfs/dbraw/zinc/67/63/37/344676337.db2.gz ZUZOVHQBEGYPON-SSDOTTSWSA-N 0 0 193.177 1.929 10 30 ADEERN CN[C@@H](C#N)c1ccc(O)c(F)c1 232423839 344676510 /nfs/dbraw/zinc/67/65/10/344676510.db2.gz IHIVORVXKNUPLU-QMMMGPOBSA-N 0 0 180.182 1.315 10 30 ADEERN CC#CCC[C@@H](O)C1(O)CCCCC1 232450403 344676813 /nfs/dbraw/zinc/67/68/13/344676813.db2.gz VQCAHBRIMSRJNY-LLVKDONJSA-N 0 0 196.290 1.846 10 30 ADEERN C#CCC1(C(C)=O)CC1 232451173 344676834 /nfs/dbraw/zinc/67/68/34/344676834.db2.gz GZXQJSKBKFIQLL-UHFFFAOYSA-N 0 0 122.167 1.379 10 30 ADEERN C#CCCC1(C(C)=O)CC1 232451269 344676872 /nfs/dbraw/zinc/67/68/72/344676872.db2.gz PFGPJVRAKOECKB-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN N#CCOc1ccc(CO)cc1F 232437885 344676935 /nfs/dbraw/zinc/67/69/35/344676935.db2.gz IUAKEMRPKMSNGU-UHFFFAOYSA-N 0 0 181.166 1.220 10 30 ADEERN C=CC(=O)c1cnc2cc[nH]cc1-2 232451111 344677024 /nfs/dbraw/zinc/67/70/24/344677024.db2.gz COEDWDFWKYXUGJ-UHFFFAOYSA-N 0 0 172.187 1.932 10 30 ADEERN CN(C)[C@@H](C#N)c1ccc(O)c(F)c1 232444139 344677076 /nfs/dbraw/zinc/67/70/76/344677076.db2.gz CNLKVFUFYMQQLP-VIFPVBQESA-N 0 0 194.209 1.658 10 30 ADEERN CC#CCC[C@@H](O)C1(O)CCCC1 232450400 344677113 /nfs/dbraw/zinc/67/71/13/344677113.db2.gz LIZVWCATOAJGBM-SNVBAGLBSA-N 0 0 182.263 1.456 10 30 ADEERN CN(C)[C@H](C#N)c1ccc(O)c(F)c1 232444140 344677117 /nfs/dbraw/zinc/67/71/17/344677117.db2.gz CNLKVFUFYMQQLP-SECBINFHSA-N 0 0 194.209 1.658 10 30 ADEERN C=CC(=O)c1cccc2c1OCC2 232451806 344677422 /nfs/dbraw/zinc/67/74/22/344677422.db2.gz VBRLXZKMWWKDPD-UHFFFAOYSA-N 0 0 174.199 1.990 10 30 ADEERN CC#CCC[C@H](O)C1(O)CCCC1 232460308 344677724 /nfs/dbraw/zinc/67/77/24/344677724.db2.gz LIZVWCATOAJGBM-JTQLQIEISA-N 0 0 182.263 1.456 10 30 ADEERN CC#CCC[C@H](O)C1(O)CCCCC1 232460321 344677900 /nfs/dbraw/zinc/67/79/00/344677900.db2.gz VQCAHBRIMSRJNY-NSHDSACASA-N 0 0 196.290 1.846 10 30 ADEERN CC#CC(=O)NCC/C=C/C 232457471 344677945 /nfs/dbraw/zinc/67/79/45/344677945.db2.gz IDLPVLSARJIUTI-HWKANZROSA-N 0 0 151.209 1.092 10 30 ADEERN C=C(C)CNc1cc(N)ns1 232462857 344678057 /nfs/dbraw/zinc/67/80/57/344678057.db2.gz RBKJLJJGUBMDMB-UHFFFAOYSA-N 0 0 169.253 1.713 10 30 ADEERN C=C(C)CNc1ccnc(N)n1 232464390 344678089 /nfs/dbraw/zinc/67/80/89/344678089.db2.gz FOISPMNBPCPCFX-UHFFFAOYSA-N 0 0 164.212 1.047 10 30 ADEERN C=C(C)CNc1cc(C)cnn1 232462496 344678129 /nfs/dbraw/zinc/67/81/29/344678129.db2.gz ZQGKCTQGPNKSMF-UHFFFAOYSA-N 0 0 163.224 1.773 10 30 ADEERN CC[C@H](O)C(=O)C=C(C)C 234054258 344711033 /nfs/dbraw/zinc/71/10/33/344711033.db2.gz VTEHOAZADORTCW-ZETCQYMHSA-N 0 0 142.198 1.293 10 30 ADEERN CC#CCC[C@H]1COCC[C@@H]1O 232463044 344678159 /nfs/dbraw/zinc/67/81/59/344678159.db2.gz WDYDJBYIVKTHKT-UWVGGRQHSA-N 0 0 168.236 1.187 10 30 ADEERN C=C(C)C[C@H]1COCC[C@@H]1O 232462692 344678184 /nfs/dbraw/zinc/67/81/84/344678184.db2.gz PQARJQREVZCKOT-IUCAKERBSA-N 0 0 156.225 1.350 10 30 ADEERN C=C(C)CNc1ccc(N)c(N)c1 232463871 344678190 /nfs/dbraw/zinc/67/81/90/344678190.db2.gz BSYNNUMEKFFHRU-UHFFFAOYSA-N 0 0 177.251 1.839 10 30 ADEERN C#CC(=O)c1ccoc1Br 232463846 344678203 /nfs/dbraw/zinc/67/82/03/344678203.db2.gz GUOIRZCXOPEOGR-UHFFFAOYSA-N 0 0 199.003 1.858 10 30 ADEERN CC#CCC[C@H]1COCCC1=O 232463027 344678307 /nfs/dbraw/zinc/67/83/07/344678307.db2.gz FLTZDUCBGOCPCB-VIFPVBQESA-N 0 0 166.220 1.396 10 30 ADEERN C=C(C)CNc1nc(C)no1 232464741 344678310 /nfs/dbraw/zinc/67/83/10/344678310.db2.gz HJHREWYEGRMLBH-UHFFFAOYSA-N 0 0 153.185 1.366 10 30 ADEERN C=C(C)CNc1ncnc(N)c1Cl 232465446 344678326 /nfs/dbraw/zinc/67/83/26/344678326.db2.gz KZUPZLAVMRDABD-UHFFFAOYSA-N 0 0 198.657 1.700 10 30 ADEERN CC#CCC[C@H]1COCC[C@H]1O 232463055 344678346 /nfs/dbraw/zinc/67/83/46/344678346.db2.gz WDYDJBYIVKTHKT-VHSXEESVSA-N 0 0 168.236 1.187 10 30 ADEERN C=C(C)C[C@H]1COCC[C@H]1O 232462703 344678354 /nfs/dbraw/zinc/67/83/54/344678354.db2.gz PQARJQREVZCKOT-DTWKUNHWSA-N 0 0 156.225 1.350 10 30 ADEERN C=C(C)CNc1nc(Cl)ncc1N 232464902 344678369 /nfs/dbraw/zinc/67/83/69/344678369.db2.gz KYLGZMDOPWFVLH-UHFFFAOYSA-N 0 0 198.657 1.700 10 30 ADEERN C=C(C)CNc1ncc(C#N)cc1N 232465047 344678409 /nfs/dbraw/zinc/67/84/09/344678409.db2.gz VJDZEESVDSXDAE-UHFFFAOYSA-N 0 0 188.234 1.523 10 30 ADEERN C=C(C)CNc1snc(N)c1C#N 232465825 344678417 /nfs/dbraw/zinc/67/84/17/344678417.db2.gz MYIKJFFSUFOUKK-UHFFFAOYSA-N 0 0 194.263 1.585 10 30 ADEERN CC=C=CC(=O)C=CC 232471127 344679326 /nfs/dbraw/zinc/67/93/26/344679326.db2.gz DOJBSBRHMRWYGE-GQCTYLIASA-N 0 0 122.167 1.545 10 30 ADEERN C=C=CC(=O)C=CC 232471113 344679337 /nfs/dbraw/zinc/67/93/37/344679337.db2.gz JUBZHFVKDCCDOO-GQCTYLIASA-N 0 0 108.140 1.155 10 30 ADEERN CC#CCCNc1ncccc1N 232473002 344679377 /nfs/dbraw/zinc/67/93/77/344679377.db2.gz AHUXIRPLFABAHF-UHFFFAOYSA-N 0 0 175.235 1.489 10 30 ADEERN C/C=C/C(=O)C1=COCCC1 232470983 344679381 /nfs/dbraw/zinc/67/93/81/344679381.db2.gz MRVDVRPWFVHLGL-DUXPYHPUSA-N 0 0 152.193 1.826 10 30 ADEERN C#CCCC(=O)/C=C/C 232471197 344679423 /nfs/dbraw/zinc/67/94/23/344679423.db2.gz COOUIHOFVLANQR-GQCTYLIASA-N 0 0 122.167 1.545 10 30 ADEERN CC#CCCNc1ccc(N)cn1 232472187 344679424 /nfs/dbraw/zinc/67/94/24/344679424.db2.gz QAUCVBOPRRSAMH-UHFFFAOYSA-N 0 0 175.235 1.489 10 30 ADEERN CC=CC(=O)Cc1nccs1 232473295 344679428 /nfs/dbraw/zinc/67/94/28/344679428.db2.gz XPJQCOWDPQJTFF-NSCUHMNNSA-N 0 0 167.233 1.831 10 30 ADEERN C#CCCOc1cc(C#N)ccn1 232472977 344679456 /nfs/dbraw/zinc/67/94/56/344679456.db2.gz CEADJNCVZHLSGF-UHFFFAOYSA-N 0 0 172.187 1.355 10 30 ADEERN CC#CCCNc1nc(C)no1 232472640 344679484 /nfs/dbraw/zinc/67/94/84/344679484.db2.gz GDSGNEKGQUHWDB-UHFFFAOYSA-N 0 0 165.196 1.203 10 30 ADEERN C#CCCOc1cccnc1C#N 232473067 344679491 /nfs/dbraw/zinc/67/94/91/344679491.db2.gz KRXACAIBDRCZEE-UHFFFAOYSA-N 0 0 172.187 1.355 10 30 ADEERN CC=CC(=O)Cc1cncs1 232473170 344679493 /nfs/dbraw/zinc/67/94/93/344679493.db2.gz CZQQYDQDIVCVRC-NSCUHMNNSA-N 0 0 167.233 1.831 10 30 ADEERN C/C=C/C(=O)C1CCOCC1 232471032 344679495 /nfs/dbraw/zinc/67/94/95/344679495.db2.gz GIZLVSVYZUERMZ-NSCUHMNNSA-N 0 0 154.209 1.558 10 30 ADEERN C/C=C/C(=O)C1CCC1 232470996 344679496 /nfs/dbraw/zinc/67/94/96/344679496.db2.gz GUWBVTYNWHCZOC-DUXPYHPUSA-N 0 0 124.183 1.932 10 30 ADEERN CC#CCCC(=O)/C=C/C 232471212 344679505 /nfs/dbraw/zinc/67/95/05/344679505.db2.gz VCNRJDIIKIIPPW-QPJJXVBHSA-N 0 0 136.194 1.935 10 30 ADEERN CC#CCCNc1cc(C)cnn1 232471184 344679507 /nfs/dbraw/zinc/67/95/07/344679507.db2.gz AAHIUOTXHWGKRN-UHFFFAOYSA-N 0 0 175.235 1.610 10 30 ADEERN C/C=C/C(=O)C1=CCCO1 232470971 344679514 /nfs/dbraw/zinc/67/95/14/344679514.db2.gz UAXGFBSAWAGDOW-DUXPYHPUSA-N 0 0 138.166 1.436 10 30 ADEERN C=CC(=O)Cc1cncs1 232485044 344679869 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CC(C)=CC(=O)Cc1cc(C)nn1C 232555066 344682232 /nfs/dbraw/zinc/68/22/32/344682232.db2.gz KPFCRAQYYSFZOE-UHFFFAOYSA-N 0 0 192.262 1.806 10 30 ADEERN CC(C)C1CC(N)(C#N)C1 232557130 344682241 /nfs/dbraw/zinc/68/22/41/344682241.db2.gz YCPRIYWRRNYVNJ-UHFFFAOYSA-N 0 0 138.214 1.273 10 30 ADEERN c1coc(SC[C@H]2CO2)n1 232556653 344682246 /nfs/dbraw/zinc/68/22/46/344682246.db2.gz HYEJJJBHZSZKAT-RXMQYKEDSA-N 0 0 157.194 1.166 10 30 ADEERN CC(C)C1CC(=NNC(N)=S)C1 232555347 344682256 /nfs/dbraw/zinc/68/22/56/344682256.db2.gz KEUFRDVWTQGNCZ-UHFFFAOYSA-N 0 0 185.296 1.242 10 30 ADEERN c1coc(SC[C@@H]2CO2)n1 232556378 344682297 /nfs/dbraw/zinc/68/22/97/344682297.db2.gz HYEJJJBHZSZKAT-YFKPBYRVSA-N 0 0 157.194 1.166 10 30 ADEERN CC(C)(C)Oc1ccc(N)c(C#N)n1 232556671 344682365 /nfs/dbraw/zinc/68/23/65/344682365.db2.gz VRLXYIOAGXQUJC-UHFFFAOYSA-N 0 0 191.234 1.713 10 30 ADEERN C=C(C)[C@@H](N)C(F)F 232555968 344682417 /nfs/dbraw/zinc/68/24/17/344682417.db2.gz HBQKZKBTNHFBNP-SCSAIBSYSA-N 0 0 121.130 1.155 10 30 ADEERN CC#CC[C@@H](O)C1(O)CCC(C)CC1 232558575 344682617 /nfs/dbraw/zinc/68/26/17/344682617.db2.gz NYIIXPSMDKRIGX-MOENNCHZSA-N 0 0 196.290 1.702 10 30 ADEERN C=C(C)[C@@H](NN)[C@H]1CC1(C)C 232558274 344682627 /nfs/dbraw/zinc/68/26/27/344682627.db2.gz SPJXPCDAUOCHGT-HTQZYQBOSA-N 0 0 154.257 1.441 10 30 ADEERN C/C=C/C(=O)[C@H]1CCOC1 232559922 344682762 /nfs/dbraw/zinc/68/27/62/344682762.db2.gz USHYFXBKQQQAMH-AIYRYJHASA-N 0 0 140.182 1.168 10 30 ADEERN C/C=C/C(=O)[C@@H]1CCOC1 232559166 344682763 /nfs/dbraw/zinc/68/27/63/344682763.db2.gz USHYFXBKQQQAMH-TYWZFMJISA-N 0 0 140.182 1.168 10 30 ADEERN CC(C)=CC(=O)[C@H](O)C1CC1 232560509 344682776 /nfs/dbraw/zinc/68/27/76/344682776.db2.gz GSCCZSBJBAVYPS-SECBINFHSA-N 0 0 154.209 1.293 10 30 ADEERN C/C=C/C(=O)c1c(Cl)cnn1C 232560698 344682792 /nfs/dbraw/zinc/68/27/92/344682792.db2.gz ITOXHWZGDYJMSK-ONEGZZNKSA-N 0 0 184.626 1.832 10 30 ADEERN C/C=C/C(=O)c1ccncc1F 232562469 344682920 /nfs/dbraw/zinc/68/29/20/344682920.db2.gz WXVQYEOOGVKVFD-NSCUHMNNSA-N 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/nfs/dbraw/zinc/68/39/02/344683902.db2.gz BOMIVVWGGHQACY-UHFFFAOYSA-N 0 0 176.219 1.731 10 30 ADEERN C=C(C)C(=O)Cc1cccnc1N 232574760 344683909 /nfs/dbraw/zinc/68/39/09/344683909.db2.gz DBTVCMZWXLXRPM-UHFFFAOYSA-N 0 0 176.219 1.352 10 30 ADEERN C=C(C)C(=O)c1c(Cl)cnn1C 232578570 344683959 /nfs/dbraw/zinc/68/39/59/344683959.db2.gz MIOKQWXZFQKXHN-UHFFFAOYSA-N 0 0 184.626 1.832 10 30 ADEERN C=C(C)C(=O)Cc1cncs1 232575196 344684017 /nfs/dbraw/zinc/68/40/17/344684017.db2.gz OBFLMJYVAVZVOR-UHFFFAOYSA-N 0 0 167.233 1.831 10 30 ADEERN C=C(C)C(=O)Cc1ccoc1 232575001 344684044 /nfs/dbraw/zinc/68/40/44/344684044.db2.gz GRHTYQMWNXDXCE-UHFFFAOYSA-N 0 0 150.177 1.967 10 30 ADEERN CC#CC(=O)N(C)c1ccc(O)cc1 232583011 344684288 /nfs/dbraw/zinc/68/42/88/344684288.db2.gz QAPDHKCKBMOJND-UHFFFAOYSA-N 0 0 189.214 1.378 10 30 ADEERN C#CC(C)(C)Oc1ncccc1N 232582952 344684325 /nfs/dbraw/zinc/68/43/25/344684325.db2.gz RSNUSYAHIWZIFS-UHFFFAOYSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC(C)(C)Oc1ncccc1C=O 232582901 344684335 /nfs/dbraw/zinc/68/43/35/344684335.db2.gz TYKQMIZFVJDNLI-UHFFFAOYSA-N 0 0 189.214 1.685 10 30 ADEERN C=C(C)CC[C@H]1COCCC1=O 232582459 344684343 /nfs/dbraw/zinc/68/43/43/344684343.db2.gz MWUNAELCNPRGDT-VIFPVBQESA-N 0 0 168.236 1.948 10 30 ADEERN C=C(C)C(=O)c1cc(C)cnc1N 232578847 344684388 /nfs/dbraw/zinc/68/43/88/344684388.db2.gz AXRXXOOSHNMAKE-UHFFFAOYSA-N 0 0 176.219 1.731 10 30 ADEERN C=C(C)C(=O)c1cccnc1N 232580199 344684393 /nfs/dbraw/zinc/68/43/93/344684393.db2.gz IMIGTZDGWWHYCT-UHFFFAOYSA-N 0 0 162.192 1.423 10 30 ADEERN C#CC(C)(C)Oc1ccncc1N 232581758 344684418 /nfs/dbraw/zinc/68/44/18/344684418.db2.gz ALWUCLQMRAARDT-UHFFFAOYSA-N 0 0 176.219 1.454 10 30 ADEERN C#CC(C)(C)Oc1ccc(N)cn1 232581594 344684447 /nfs/dbraw/zinc/68/44/47/344684447.db2.gz UIBUPCOKDIUOEF-UHFFFAOYSA-N 0 0 176.219 1.454 10 30 ADEERN C=C(C)C(=O)c1cn(C)cn1 232580431 344684486 /nfs/dbraw/zinc/68/44/86/344684486.db2.gz AJBMDVLHMDAOGW-UHFFFAOYSA-N 0 0 150.181 1.179 10 30 ADEERN C=C(C)CCC(=O)CC1OCCO1 232586846 344684895 /nfs/dbraw/zinc/68/48/95/344684895.db2.gz LRZYDYLGRWAMNA-UHFFFAOYSA-N 0 0 184.235 1.675 10 30 ADEERN C=CCC[C@H]1COCCC1=O 232603940 344685661 /nfs/dbraw/zinc/68/56/61/344685661.db2.gz SJEGBJRSTWSABJ-QMMMGPOBSA-N 0 0 154.209 1.558 10 30 ADEERN CC(C)N(C)C(=O)[C@@H](C)S 232618701 344685859 /nfs/dbraw/zinc/68/58/59/344685859.db2.gz PWOUYNZLXKBYKU-ZCFIWIBFSA-N 0 0 161.270 1.172 10 30 ADEERN CC(C)N(C)C(=O)[C@H](C)S 232619541 344686085 /nfs/dbraw/zinc/68/60/85/344686085.db2.gz PWOUYNZLXKBYKU-LURJTMIESA-N 0 0 161.270 1.172 10 30 ADEERN CC(=O)C=C(C)c1nccnc1C 232629151 344686334 /nfs/dbraw/zinc/68/63/34/344686334.db2.gz GSQVGQXCZMHMCW-SREVYHEPSA-N 0 0 176.219 1.777 10 30 ADEERN CC(=O)/C=C(/C)c1ccnn1C 232628991 344686348 /nfs/dbraw/zinc/68/63/48/344686348.db2.gz SVQPWXRJTGADJT-SREVYHEPSA-N 0 0 164.208 1.412 10 30 ADEERN CC(C)N(C)c1ccc(N)c(C#N)n1 232635842 344686478 /nfs/dbraw/zinc/68/64/78/344686478.db2.gz WPUSNLWPMOEXRK-UHFFFAOYSA-N 0 0 190.250 1.380 10 30 ADEERN 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170.281 1.384 10 30 ADEERN CCNC(=NN)c1ccoc1Cl 233640710 344703407 /nfs/dbraw/zinc/70/34/07/344703407.db2.gz NDMJFHUTIPJEJZ-UHFFFAOYSA-N 0 0 187.630 1.163 10 30 ADEERN CCNc1cc(N)c(C#N)s1 233673464 344703448 /nfs/dbraw/zinc/70/34/48/344703448.db2.gz AAIKOXFSCFIJGO-UHFFFAOYSA-N 0 0 167.237 1.634 10 30 ADEERN CCNC(=NN)c1ccc(Cl)o1 233640250 344703466 /nfs/dbraw/zinc/70/34/66/344703466.db2.gz SDOIPNZGXXZIOL-UHFFFAOYSA-N 0 0 187.630 1.163 10 30 ADEERN CCOC1CC(=CC(C)=O)C1 233708977 344703491 /nfs/dbraw/zinc/70/34/91/344703491.db2.gz UKEHWNFAAYVISP-UHFFFAOYSA-N 0 0 154.209 1.701 10 30 ADEERN CCNc1sc(C#N)c(N)c1OC 233693820 344703590 /nfs/dbraw/zinc/70/35/90/344703590.db2.gz OWCDMEOPBFVYJQ-UHFFFAOYSA-N 0 0 197.263 1.642 10 30 ADEERN CCOC1CC(O)([C@H](C)C#N)C1 233731866 344703787 /nfs/dbraw/zinc/70/37/87/344703787.db2.gz RZPRKOVGFZMAFI-AFPNSQJFSA-N 0 0 169.224 1.076 10 30 ADEERN CCOC[C@@H](NCC#N)C(C)C 233724885 344703805 /nfs/dbraw/zinc/70/38/05/344703805.db2.gz CKPLOFXGHODRGH-SECBINFHSA-N 0 0 170.256 1.161 10 30 ADEERN C=C(C)C1(O)CC(OCC)C1 233730744 344703846 /nfs/dbraw/zinc/70/38/46/344703846.db2.gz WBPOJOIKGWCJGJ-UHFFFAOYSA-N 0 0 156.225 1.493 10 30 ADEERN CCOC1CC2(CC(=O)C=CO2)C1 233732957 344703857 /nfs/dbraw/zinc/70/38/57/344703857.db2.gz MHSVTLCUOKEMSX-UHFFFAOYSA-N 0 0 182.219 1.427 10 30 ADEERN CCOC1CC(O)([C@@H](C)C#N)C1 233731572 344703911 /nfs/dbraw/zinc/70/39/11/344703911.db2.gz RZPRKOVGFZMAFI-UEJVZZJDSA-N 0 0 169.224 1.076 10 30 ADEERN CCOC1CC(O)(C(C)(C)C#N)C1 233730671 344704098 /nfs/dbraw/zinc/70/40/98/344704098.db2.gz JHPOVFCMBSCBDT-UHFFFAOYSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@@H](C#N)C(=O)NCC1(C)CCC1 233831082 344704700 /nfs/dbraw/zinc/70/47/00/344704700.db2.gz DLXUYARWMLACRT-VIFPVBQESA-N 0 0 194.278 1.843 10 30 ADEERN CCSc1snc(N)c1C#N 233827265 344704834 /nfs/dbraw/zinc/70/48/34/344704834.db2.gz CFHINUVLQSDAEE-UHFFFAOYSA-N 0 0 185.277 1.709 10 30 ADEERN CC[C@@H](C#N)C1(O)CC(OC)C1 233836650 344704894 /nfs/dbraw/zinc/70/48/94/344704894.db2.gz 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/nfs/dbraw/zinc/70/53/17/344705317.db2.gz DZRMEUMZFBQSSN-PHDIDXHHSA-N 0 0 161.270 1.219 10 30 ADEERN CC[C@@H](C)NC(=O)[C@H](C)S 233855862 344705390 /nfs/dbraw/zinc/70/53/90/344705390.db2.gz DZRMEUMZFBQSSN-RITPCOANSA-N 0 0 161.270 1.219 10 30 ADEERN CC[C@@H](C)NC1(C#N)CC1 233860559 344705428 /nfs/dbraw/zinc/70/54/28/344705428.db2.gz LFGWKLISLVZUEI-SSDOTTSWSA-N 0 0 138.214 1.431 10 30 ADEERN C#CC[C@H](CC)Nc1ccnc(N)n1 233864027 344705447 /nfs/dbraw/zinc/70/54/47/344705447.db2.gz DOJXAIDYRXYFON-QMMMGPOBSA-N 0 0 190.250 1.273 10 30 ADEERN CC[C@@H](C)Oc1ccc(N)c(C#N)n1 233856754 344705464 /nfs/dbraw/zinc/70/54/64/344705464.db2.gz RZYQIKKXMOYMJF-SSDOTTSWSA-N 0 0 191.234 1.713 10 30 ADEERN C#C[C@@H](CC)NC(=O)[C@]1(C)CCCO1 233892499 344705671 /nfs/dbraw/zinc/70/56/71/344705671.db2.gz KNXCOMLKCRGQJB-ONGXEEELSA-N 0 0 195.262 1.084 10 30 ADEERN CC[C@@H](O)C(=O)C1=CCCCC1 233892877 344705673 /nfs/dbraw/zinc/70/56/73/344705673.db2.gz AVCKQCXOBAGUFH-SECBINFHSA-N 0 0 168.236 1.827 10 30 ADEERN C#C[C@@H](CC)NC(=O)c1oncc1C 233887536 344705688 /nfs/dbraw/zinc/70/56/88/344705688.db2.gz PGWQJYLUVNVMRX-QMMMGPOBSA-N 0 0 192.218 1.125 10 30 ADEERN C#C[C@@H](CC)Nc1cccnn1 233899080 344705740 /nfs/dbraw/zinc/70/57/40/344705740.db2.gz SPPHPYDLPLJHLQ-QMMMGPOBSA-N 0 0 161.208 1.300 10 30 ADEERN C#C[C@@H](CC)NC(=O)[C@@]1(C)CCCO1 233888442 344705881 /nfs/dbraw/zinc/70/58/81/344705881.db2.gz KNXCOMLKCRGQJB-GXSJLCMTSA-N 0 0 195.262 1.084 10 30 ADEERN CC[C@@H](O)C(=O)C=C(C)C 233892956 344705941 /nfs/dbraw/zinc/70/59/41/344705941.db2.gz VTEHOAZADORTCW-SSDOTTSWSA-N 0 0 142.198 1.293 10 30 ADEERN C#C[C@@H](CC)Nc1ncnc(C)c1F 233907408 344706239 /nfs/dbraw/zinc/70/62/39/344706239.db2.gz YMMTYMIQZDECFO-QMMMGPOBSA-N 0 0 193.225 1.748 10 30 ADEERN C#C[C@@H](CC)Nc1ncccn1 233906801 344706244 /nfs/dbraw/zinc/70/62/44/344706244.db2.gz GHYKCZYFEIABJW-QMMMGPOBSA-N 0 0 161.208 1.300 10 30 ADEERN C#C[C@@H](CC)NC(=O)C(C)(C)C 233901239 344706369 /nfs/dbraw/zinc/70/63/69/344706369.db2.gz 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344707102 /nfs/dbraw/zinc/70/71/02/344707102.db2.gz JMZPUKDONSIHSV-APPZFPTMSA-N 0 0 188.234 1.559 10 30 ADEERN C#CC(=O)[C@H]1CCO[C@H]1CC 233925411 344707118 /nfs/dbraw/zinc/70/71/18/344707118.db2.gz KQHWWIAYBCRPLA-APPZFPTMSA-N 0 0 152.193 1.004 10 30 ADEERN C#CCC(=O)[C@H]1CCO[C@H]1CC 233925728 344707120 /nfs/dbraw/zinc/70/71/20/344707120.db2.gz WRECRAVHGMKMSY-SCZZXKLOSA-N 0 0 166.220 1.394 10 30 ADEERN CC[C@@H]1C[C@@H]1Nc1nnccc1C#N 233922080 344707141 /nfs/dbraw/zinc/70/71/41/344707141.db2.gz XHWOMCQRHBUCDP-APPZFPTMSA-N 0 0 188.234 1.559 10 30 ADEERN C=CC(=O)[C@H]1CCO[C@H]1CC 233925669 344707165 /nfs/dbraw/zinc/70/71/65/344707165.db2.gz NVXRWLDLSAGMKS-APPZFPTMSA-N 0 0 154.209 1.557 10 30 ADEERN CC[C@@H]1C[C@H]1NC(=O)[C@@H](C)S 233941664 344708128 /nfs/dbraw/zinc/70/81/28/344708128.db2.gz BWAHZCLYGMVSOV-FSDSQADBSA-N 0 0 173.281 1.219 10 30 ADEERN C=C(C)C(=O)[C@](C)(O)CC 233957487 344708575 /nfs/dbraw/zinc/70/85/75/344708575.db2.gz RDUMPWOANIIVAZ-MRVPVSSYSA-N 0 0 142.198 1.293 10 30 ADEERN CC#CCC(=O)[C@](C)(O)CC 233957679 344708590 /nfs/dbraw/zinc/70/85/90/344708590.db2.gz LPCXROSRHMBCES-SECBINFHSA-N 0 0 154.209 1.130 10 30 ADEERN CC[C@@](C)(O)C(=O)C=C(C)C 233957660 344708601 /nfs/dbraw/zinc/70/86/01/344708601.db2.gz YPVOARDVJDFDOB-SECBINFHSA-N 0 0 156.225 1.683 10 30 ADEERN CC[C@@H]1C[C@H]1NC1=CC(=O)CC1 233948500 344708632 /nfs/dbraw/zinc/70/86/32/344708632.db2.gz OAHVCPLXJMAMHA-GMSGAONNSA-N 0 0 165.236 1.621 10 30 ADEERN CC[C@](C)(C#N)Cc1cn(C)nn1 233954681 344708643 /nfs/dbraw/zinc/70/86/43/344708643.db2.gz GHIDKIUFBRQPNK-VIFPVBQESA-N 0 0 178.239 1.297 10 30 ADEERN CC[C@@H]1C[C@@H]1NC1=CC(=O)CC1 233948394 344708778 /nfs/dbraw/zinc/70/87/78/344708778.db2.gz OAHVCPLXJMAMHA-XCBNKYQSSA-N 0 0 165.236 1.621 10 30 ADEERN CC[C@H](C#N)C1(O)CC(OC)C1 233973339 344709036 /nfs/dbraw/zinc/70/90/36/344709036.db2.gz LPDLMIIRDPZIEE-AFPNSQJFSA-N 0 0 169.224 1.076 10 30 ADEERN CC[C@@H]1C[C@H]1N[C@@H](C)C#N 233965548 344709075 /nfs/dbraw/zinc/70/90/75/344709075.db2.gz 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/nfs/dbraw/zinc/70/98/56/344709856.db2.gz BIBIJQSNAYKWIX-UHFFFAOYSA-N 0 0 182.252 1.053 10 30 ADEERN CC[C@H](C#N)C(=O)NCC1(C)CCC1 233997666 344709941 /nfs/dbraw/zinc/70/99/41/344709941.db2.gz DLXUYARWMLACRT-SECBINFHSA-N 0 0 194.278 1.843 10 30 ADEERN C#CC[C@@H](CC)Nc1ccnc(N)n1 234026355 344710144 /nfs/dbraw/zinc/71/01/44/344710144.db2.gz DOJXAIDYRXYFON-MRVPVSSYSA-N 0 0 190.250 1.273 10 30 ADEERN C#C[C@H](CC)Nc1cccnn1 234028323 344710165 /nfs/dbraw/zinc/71/01/65/344710165.db2.gz SPPHPYDLPLJHLQ-MRVPVSSYSA-N 0 0 161.208 1.300 10 30 ADEERN C#C[C@H](CC)Nc1ccnc(Cl)n1 234028790 344710197 /nfs/dbraw/zinc/71/01/97/344710197.db2.gz ZAMBZRAJCGAKQR-SSDOTTSWSA-N 0 0 195.653 1.954 10 30 ADEERN C#C[C@H](CC)NC(=O)C1CCC1 234031002 344710208 /nfs/dbraw/zinc/71/02/08/344710208.db2.gz CAKXHWUTZMEBMO-SECBINFHSA-N 0 0 165.236 1.315 10 30 ADEERN C#C[C@H](CC)Nc1cc(C)ncn1 234026869 344710231 /nfs/dbraw/zinc/71/02/31/344710231.db2.gz HQAWCJFNYVLANR-SECBINFHSA-N 0 0 175.235 1.609 10 30 ADEERN CC[C@H](C)C[S@](=O)CC#N 234011953 344710245 /nfs/dbraw/zinc/71/02/45/344710245.db2.gz PAWPAWIQVPGROA-OIBJUYFYSA-N 0 0 159.254 1.305 10 30 ADEERN CC[C@H](C)NC(=O)[C@@H](C)S 234012660 344710282 /nfs/dbraw/zinc/71/02/82/344710282.db2.gz DZRMEUMZFBQSSN-NTSWFWBYSA-N 0 0 161.270 1.219 10 30 ADEERN C#C[C@H](CC)NC(=O)C(C)(C)C 234027569 344710410 /nfs/dbraw/zinc/71/04/10/344710410.db2.gz AIAKGFKJZDAONV-MRVPVSSYSA-N 0 0 167.252 1.561 10 30 ADEERN C#C[C@H](CC)NC(=O)[C@@H]1CC[C@@H](C)O1 234038047 344710595 /nfs/dbraw/zinc/71/05/95/344710595.db2.gz ZKTHIOPRAODBBE-BBBLOLIVSA-N 0 0 195.262 1.082 10 30 ADEERN C#C[C@H](CC)NC(=O)[C@H]1CC[C@@H](C)O1 234046277 344710628 /nfs/dbraw/zinc/71/06/28/344710628.db2.gz ZKTHIOPRAODBBE-OPRDCNLKSA-N 0 0 195.262 1.082 10 30 ADEERN C#C[C@H](CC)Nc1ncccn1 234041658 344710660 /nfs/dbraw/zinc/71/06/60/344710660.db2.gz GHYKCZYFEIABJW-MRVPVSSYSA-N 0 0 161.208 1.300 10 30 ADEERN C#C[C@H](CC)Nc1ncnc(C)c1F 234042823 344710805 /nfs/dbraw/zinc/71/08/05/344710805.db2.gz 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/nfs/dbraw/zinc/71/21/90/344712190.db2.gz OAHVCPLXJMAMHA-OIBJUYFYSA-N 0 0 165.236 1.621 10 30 ADEERN C#CCC(=O)[C@@H]1CCO[C@@H]1CC 234113774 344712458 /nfs/dbraw/zinc/71/24/58/344712458.db2.gz WRECRAVHGMKMSY-WCBMZHEXSA-N 0 0 166.220 1.394 10 30 ADEERN C=CC(=O)[C@@H]1CCO[C@@H]1CC 234113708 344712472 /nfs/dbraw/zinc/71/24/72/344712472.db2.gz NVXRWLDLSAGMKS-IONNQARKSA-N 0 0 154.209 1.557 10 30 ADEERN CC[C@H]1C[C@@H]1NC1=CC(=O)CC1 234094236 344712661 /nfs/dbraw/zinc/71/26/61/344712661.db2.gz OAHVCPLXJMAMHA-XVKPBYJWSA-N 0 0 165.236 1.621 10 30 ADEERN CC[C@@](C)(C#N)Cc1cn(C)nn1 234091403 344712769 /nfs/dbraw/zinc/71/27/69/344712769.db2.gz GHIDKIUFBRQPNK-SECBINFHSA-N 0 0 178.239 1.297 10 30 ADEERN CC#CCC(=O)[C@@](C)(O)CC 234125783 344712980 /nfs/dbraw/zinc/71/29/80/344712980.db2.gz LPCXROSRHMBCES-VIFPVBQESA-N 0 0 154.209 1.130 10 30 ADEERN C/C=C(/CC)C(=O)c1nccn1C 234115251 344712982 /nfs/dbraw/zinc/71/29/82/344712982.db2.gz URGVKBZWURXFIJ-YWEYNIOJSA-N 0 0 178.235 1.959 10 30 ADEERN C=C(C)C(=O)[C@@](C)(O)CC 234125319 344713010 /nfs/dbraw/zinc/71/30/10/344713010.db2.gz RDUMPWOANIIVAZ-QMMMGPOBSA-N 0 0 142.198 1.293 10 30 ADEERN CC[C@](C)(O)C(=O)C=C(C)C 234125747 344713227 /nfs/dbraw/zinc/71/32/27/344713227.db2.gz YPVOARDVJDFDOB-VIFPVBQESA-N 0 0 156.225 1.683 10 30 ADEERN C#CCNC(=O)c1ccoc1CC 234140363 344713518 /nfs/dbraw/zinc/71/35/18/344713518.db2.gz CVMVYIQIWBMWLM-UHFFFAOYSA-N 0 0 177.203 1.205 10 30 ADEERN CC[C@H]1C[C@H]1Nc1nnccc1C#N 234140214 344713532 /nfs/dbraw/zinc/71/35/32/344713532.db2.gz XHWOMCQRHBUCDP-IONNQARKSA-N 0 0 188.234 1.559 10 30 ADEERN CC[C@H]1C[C@H]1Nc1nccc(C#N)n1 234138278 344713629 /nfs/dbraw/zinc/71/36/29/344713629.db2.gz JMZPUKDONSIHSV-IONNQARKSA-N 0 0 188.234 1.559 10 30 ADEERN CC[C@H]1C[C@@H]1Nc1nccc(C#N)n1 234149803 344713782 /nfs/dbraw/zinc/71/37/82/344713782.db2.gz JMZPUKDONSIHSV-CBAPKCEASA-N 0 0 188.234 1.559 10 30 ADEERN CC[C@H]1C[C@@H]1Nc1nnccc1C#N 234152865 344713857 /nfs/dbraw/zinc/71/38/57/344713857.db2.gz XHWOMCQRHBUCDP-CBAPKCEASA-N 0 0 188.234 1.559 10 30 ADEERN C#CC(=O)c1ccoc1CC 234163986 344714298 /nfs/dbraw/zinc/71/42/98/344714298.db2.gz LDRUUFNSBGHFFO-UHFFFAOYSA-N 0 0 148.161 1.658 10 30 ADEERN C/C=C/C(=O)c1cnn(CC)c1 234186627 344714306 /nfs/dbraw/zinc/71/43/06/344714306.db2.gz UKTHPAWPGNYPGX-HWKANZROSA-N 0 0 164.208 1.662 10 30 ADEERN C=CC(=O)c1cnn(CC)c1 234185044 344714457 /nfs/dbraw/zinc/71/44/57/344714457.db2.gz MFAMWOULFRHEER-UHFFFAOYSA-N 0 0 150.181 1.272 10 30 ADEERN CCc1noc(CCC#N)n1 234158154 344714561 /nfs/dbraw/zinc/71/45/61/344714561.db2.gz KUNLRJCHNANYIY-UHFFFAOYSA-N 0 0 151.169 1.088 10 30 ADEERN C=CC(=O)c1nccn1CC 234201123 344714787 /nfs/dbraw/zinc/71/47/87/344714787.db2.gz LFKZNUKKNPEAON-UHFFFAOYSA-N 0 0 150.181 1.272 10 30 ADEERN C=CC(=O)c1ccnn1CC 234202415 344714891 /nfs/dbraw/zinc/71/48/91/344714891.db2.gz JOFYSHMFQOEICK-UHFFFAOYSA-N 0 0 150.181 1.272 10 30 ADEERN CCn1cc([C@@H](O)[C@H](C)C#N)cn1 234218276 344714907 /nfs/dbraw/zinc/71/49/07/344714907.db2.gz AKHPQALFUJDHGJ-APPZFPTMSA-N 0 0 179.223 1.096 10 30 ADEERN CCn1cc([C@@H]2CC(=O)C=CO2)cn1 234218181 344714939 /nfs/dbraw/zinc/71/49/39/344714939.db2.gz KOZDZUXOHIPCAV-JTQLQIEISA-N 0 0 192.218 1.447 10 30 ADEERN CCn1cc(/C=C/C(C)=O)cn1 234211548 344714947 /nfs/dbraw/zinc/71/49/47/344714947.db2.gz YJORZVWJUGRRCU-SNAWJCMRSA-N 0 0 164.208 1.505 10 30 ADEERN C/C=C/C(=O)c1ccnn1CC 234204722 344714958 /nfs/dbraw/zinc/71/49/58/344714958.db2.gz FPADZSSUJYTQDI-HWKANZROSA-N 0 0 164.208 1.662 10 30 ADEERN CCn1cc(NC(=O)[C@@H](C)S)cn1 234192879 344714971 /nfs/dbraw/zinc/71/49/71/344714971.db2.gz RWOGCWNBFSQGQJ-ZCFIWIBFSA-N 0 0 199.279 1.160 10 30 ADEERN C/C=C/C(=O)c1nccn1CC 234203350 344714973 /nfs/dbraw/zinc/71/49/73/344714973.db2.gz QQXCDGSMKASMET-HWKANZROSA-N 0 0 164.208 1.662 10 30 ADEERN CCn1cc([C@@H](O)C(C)(C)C#N)cn1 234216391 344714987 /nfs/dbraw/zinc/71/49/87/344714987.db2.gz QHLNOSOYBOOBDA-SECBINFHSA-N 0 0 193.250 1.486 10 30 ADEERN CCn1cc([C@@H](O)[C@@H](C)C#N)cn1 234217428 344714989 /nfs/dbraw/zinc/71/49/89/344714989.db2.gz AKHPQALFUJDHGJ-CBAPKCEASA-N 0 0 179.223 1.096 10 30 ADEERN CCn1cc(NC(=O)[C@H](C)S)cn1 234193327 344715010 /nfs/dbraw/zinc/71/50/10/344715010.db2.gz RWOGCWNBFSQGQJ-LURJTMIESA-N 0 0 199.279 1.160 10 30 ADEERN CCn1cc([C@@H](C#N)N(C)C)cn1 234208007 344715097 /nfs/dbraw/zinc/71/50/97/344715097.db2.gz PYNPBSMXRDKOBJ-SECBINFHSA-N 0 0 178.239 1.029 10 30 ADEERN CCn1cc([C@H](O)[C@@H](C)C#N)cn1 234226363 344715399 /nfs/dbraw/zinc/71/53/99/344715399.db2.gz AKHPQALFUJDHGJ-IONNQARKSA-N 0 0 179.223 1.096 10 30 ADEERN CCn1cc([C@H](O)[C@H](C)C#N)cn1 234226986 344715470 /nfs/dbraw/zinc/71/54/70/344715470.db2.gz AKHPQALFUJDHGJ-VXNVDRBHSA-N 0 0 179.223 1.096 10 30 ADEERN CCn1cc([C@H](O)C(C)(C)C#N)cn1 234225629 344715514 /nfs/dbraw/zinc/71/55/14/344715514.db2.gz QHLNOSOYBOOBDA-VIFPVBQESA-N 0 0 193.250 1.486 10 30 ADEERN CCn1cc([C@H](C#N)N(C)C)cn1 234219542 344715592 /nfs/dbraw/zinc/71/55/92/344715592.db2.gz PYNPBSMXRDKOBJ-VIFPVBQESA-N 0 0 178.239 1.029 10 30 ADEERN CN(C)NCc1ccc(F)c(C#N)c1 234239492 344715836 /nfs/dbraw/zinc/71/58/36/344715836.db2.gz XLBRBFIPAXHBCY-UHFFFAOYSA-N 0 0 193.225 1.264 10 30 ADEERN C#CCN(C)c1c(F)cccc1CO 234252472 344715903 /nfs/dbraw/zinc/71/59/03/344715903.db2.gz LKMZUCAMQWKDLI-UHFFFAOYSA-N 0 0 193.221 1.387 10 30 ADEERN C#CCC(=O)N(C)c1ccc(O)cc1 234242020 344715926 /nfs/dbraw/zinc/71/59/26/344715926.db2.gz PHOKXYZBQNCGPQ-UHFFFAOYSA-N 0 0 189.214 1.378 10 30 ADEERN C#CCN(C)c1cccc(F)c1C=O 234254339 344715948 /nfs/dbraw/zinc/71/59/48/344715948.db2.gz ZNDIFIHPNPONKR-UHFFFAOYSA-N 0 0 191.205 1.708 10 30 ADEERN CN(C)Nc1nccc(C#N)c1Cl 234249653 344715994 /nfs/dbraw/zinc/71/59/94/344715994.db2.gz DROLJCCRVIKSPA-UHFFFAOYSA-N 0 0 196.641 1.495 10 30 ADEERN C#CCN(C)c1cc(F)cc(C=O)c1 234252795 344716006 /nfs/dbraw/zinc/71/60/06/344716006.db2.gz YAKGMFXMLXEIJA-UHFFFAOYSA-N 0 0 191.205 1.708 10 30 ADEERN CN(C)c1sc(C#N)c(N)c1C#N 234241010 344716017 /nfs/dbraw/zinc/71/60/17/344716017.db2.gz ZLSCONSRTCHQPP-UHFFFAOYSA-N 0 0 192.247 1.140 10 30 ADEERN C#CCN(C)c1ncc(N)cc1C 234255265 344716030 /nfs/dbraw/zinc/71/60/30/344716030.db2.gz KSNUZPRLWBCYOO-UHFFFAOYSA-N 0 0 175.235 1.042 10 30 ADEERN C#CCN(C)C(=O)c1cnc(C)s1 234246238 344716058 /nfs/dbraw/zinc/71/60/58/344716058.db2.gz FOXZQLUSOUAKNR-UHFFFAOYSA-N 0 0 194.259 1.157 10 30 ADEERN CN(C(=O)CC#N)c1cccc(O)c1 234242250 344716060 /nfs/dbraw/zinc/71/60/60/344716060.db2.gz PTXQGCTWLXDAQG-UHFFFAOYSA-N 0 0 190.202 1.269 10 30 ADEERN CCn1cc([C@H]2CC(=O)C=CO2)cn1 234255456 344716088 /nfs/dbraw/zinc/71/60/88/344716088.db2.gz KOZDZUXOHIPCAV-SNVBAGLBSA-N 0 0 192.218 1.447 10 30 ADEERN CN(C)c1ccccc1NCC#N 234260774 344716370 /nfs/dbraw/zinc/71/63/70/344716370.db2.gz RKKVKJNEYDADID-UHFFFAOYSA-N 0 0 175.235 1.688 10 30 ADEERN CN(c1ccc(N)c(C#N)n1)C1CC1 234263532 344716386 /nfs/dbraw/zinc/71/63/86/344716386.db2.gz NIRJPYDBRQOFND-UHFFFAOYSA-N 0 0 188.234 1.134 10 30 ADEERN CN(c1snc(N)c1C#N)C1CC1 234267034 344716434 /nfs/dbraw/zinc/71/64/34/344716434.db2.gz PLHFNJJOKFVOIR-UHFFFAOYSA-N 0 0 194.263 1.196 10 30 ADEERN CN(C)c1cc(N)c(C#N)s1 234264870 344716450 /nfs/dbraw/zinc/71/64/50/344716450.db2.gz HMWCRWBBEXQAST-UHFFFAOYSA-N 0 0 167.237 1.268 10 30 ADEERN C#C[C@H](O)c1ccoc1CC 234265007 344716580 /nfs/dbraw/zinc/71/65/80/344716580.db2.gz OXOIIEAAMKGPHT-QMMMGPOBSA-N 0 0 150.177 1.509 10 30 ADEERN C=C(C)C(=O)[C@H]1CSCCN1C 234306323 344716695 /nfs/dbraw/zinc/71/66/95/344716695.db2.gz DERVIEAVNGTCND-MRVPVSSYSA-N 0 0 185.292 1.179 10 30 ADEERN C#CCCC(=O)[C@H]1CSCCN1C 234306750 344716703 /nfs/dbraw/zinc/71/67/03/344716703.db2.gz SWMFSZFVFSUGTF-SECBINFHSA-N 0 0 197.303 1.016 10 30 ADEERN C#C[C@@H](O)c1ccoc1CC 234293579 344716784 /nfs/dbraw/zinc/71/67/84/344716784.db2.gz OXOIIEAAMKGPHT-MRVPVSSYSA-N 0 0 150.177 1.509 10 30 ADEERN CC(C)=CC(=O)[C@H]1CSCCN1C 234306593 344716850 /nfs/dbraw/zinc/71/68/50/344716850.db2.gz IEOKLXVBPLSFQU-SECBINFHSA-N 0 0 199.319 1.569 10 30 ADEERN C=CCC(=O)[C@H]1CSCCN1C 234306727 344716858 /nfs/dbraw/zinc/71/68/58/344716858.db2.gz BWQIWMAKYIZMTA-MRVPVSSYSA-N 0 0 185.292 1.179 10 30 ADEERN C=CCN(C)c1ncnc(Cl)c1N 234278509 344716915 /nfs/dbraw/zinc/71/69/15/344716915.db2.gz SVPKAKWVNROSJW-UHFFFAOYSA-N 0 0 198.657 1.334 10 30 ADEERN CNC(=O)[C@H](S)Cc1ccccc1 234338601 344717844 /nfs/dbraw/zinc/71/78/44/344717844.db2.gz VYQLCABWNIPMON-SECBINFHSA-N 0 0 195.287 1.274 10 30 ADEERN CC(C)=CC(=O)[C@@H]1CSCCN1C 234343805 344717933 /nfs/dbraw/zinc/71/79/33/344717933.db2.gz IEOKLXVBPLSFQU-VIFPVBQESA-N 0 0 199.319 1.569 10 30 ADEERN C=CCC(=O)[C@@H]1CSCCN1C 234343912 344718006 /nfs/dbraw/zinc/71/80/06/344718006.db2.gz BWQIWMAKYIZMTA-QMMMGPOBSA-N 0 0 185.292 1.179 10 30 ADEERN C=C(C)C(=O)[C@@H]1CSCCN1C 234343666 344718027 /nfs/dbraw/zinc/71/80/27/344718027.db2.gz DERVIEAVNGTCND-QMMMGPOBSA-N 0 0 185.292 1.179 10 30 ADEERN C#CCCC(=O)[C@@H]1CSCCN1C 234343927 344718097 /nfs/dbraw/zinc/71/80/97/344718097.db2.gz SWMFSZFVFSUGTF-VIFPVBQESA-N 0 0 197.303 1.016 10 30 ADEERN CNC1(C#N)CC(C(C)C)C1 234348692 344718619 /nfs/dbraw/zinc/71/86/19/344718619.db2.gz CBMGQCWFWGWHBS-UHFFFAOYSA-N 0 0 152.241 1.534 10 30 ADEERN CNC(=O)[C@@H](S)Cc1ccccc1 234360122 344719178 /nfs/dbraw/zinc/71/91/78/344719178.db2.gz VYQLCABWNIPMON-VIFPVBQESA-N 0 0 195.287 1.274 10 30 ADEERN CN[C@@H](C#N)c1cc(C)ccc1F 234393948 344719642 /nfs/dbraw/zinc/71/96/42/344719642.db2.gz DLRSDNHFQYGWLS-JTQLQIEISA-N 0 0 178.210 1.918 10 30 ADEERN CN[C@@H](C#N)c1ccccc1C#N 234394668 344719652 /nfs/dbraw/zinc/71/96/52/344719652.db2.gz FIWINIBXEJYYOL-JTQLQIEISA-N 0 0 171.203 1.342 10 30 ADEERN CN[C@@H](C#N)c1cc(F)cc(F)c1 234394107 344719653 /nfs/dbraw/zinc/71/96/53/344719653.db2.gz BUELBTBJCILCMP-VIFPVBQESA-N 0 0 182.173 1.749 10 30 ADEERN CN[C@@H](C#N)c1cc(F)ccc1C 234394195 344719759 /nfs/dbraw/zinc/71/97/59/344719759.db2.gz NUIFQZDTUBXBJL-JTQLQIEISA-N 0 0 178.210 1.918 10 30 ADEERN C#C[C@H](NC)c1ccoc1Cl 234393394 344719782 /nfs/dbraw/zinc/71/97/82/344719782.db2.gz QMMJBTGZGIHCDC-ZETCQYMHSA-N 0 0 169.611 1.827 10 30 ADEERN 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1.202 10 30 ADEERN C#CC[C@H](C)Nc1ncccc1N 235086213 344732279 /nfs/dbraw/zinc/73/22/79/344732279.db2.gz OJUSSRNXZQIYGV-QMMMGPOBSA-N 0 0 175.235 1.488 10 30 ADEERN C=CC[C@H](C)Nc1cc(N)nc(N)n1 235077411 344732307 /nfs/dbraw/zinc/73/23/07/344732307.db2.gz HBIBCTDTOIIQBV-LURJTMIESA-N 0 0 193.254 1.018 10 30 ADEERN C=C[C@H](C)[C@@H]1COCCC1=O 235079199 344732381 /nfs/dbraw/zinc/73/23/81/344732381.db2.gz FOWLEUYILFANIL-YUMQZZPRSA-N 0 0 154.209 1.414 10 30 ADEERN C=C[C@H](C)n1cnc(C=O)c1 235080235 344732415 /nfs/dbraw/zinc/73/24/15/344732415.db2.gz OJTWYRLQDPKQCP-ZETCQYMHSA-N 0 0 150.181 1.443 10 30 ADEERN Cc1ncc(C(=O)[C@@H](C)C#N)s1 235072831 344732450 /nfs/dbraw/zinc/73/24/50/344732450.db2.gz MDEWIHQTMLJAJC-YFKPBYRVSA-N 0 0 180.232 1.794 10 30 ADEERN CSc1ncc(C#N)cc1N 235072688 344732466 /nfs/dbraw/zinc/73/24/66/344732466.db2.gz CGDJXJQFCIYSOM-UHFFFAOYSA-N 0 0 165.221 1.257 10 30 ADEERN C#CC[C@H](C)Nc1cc(C)cnn1 235083913 344732480 /nfs/dbraw/zinc/73/24/80/344732480.db2.gz OGBSKOYHJJUIIY-VIFPVBQESA-N 0 0 175.235 1.609 10 30 ADEERN C[C@@H](C#N)C(=O)[C@H]1CC1(C)C 235071443 344732491 /nfs/dbraw/zinc/73/24/91/344732491.db2.gz MCPKREADPBHCKT-NKWVEPMBSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@@H](C#N)N(C)Cc1cncc(F)c1 235081659 344732502 /nfs/dbraw/zinc/73/25/02/344732502.db2.gz LVVIRNLZHQDTPM-QMMMGPOBSA-N 0 0 193.225 1.565 10 30 ADEERN C=C[C@H](C)[C@H]1COCCC1=O 235079496 344732507 /nfs/dbraw/zinc/73/25/07/344732507.db2.gz FOWLEUYILFANIL-JGVFFNPUSA-N 0 0 154.209 1.414 10 30 ADEERN Cc1nc(C(=O)[C@@H](C)C#N)cs1 235072981 344732517 /nfs/dbraw/zinc/73/25/17/344732517.db2.gz PXVMGZFWJPRJCP-YFKPBYRVSA-N 0 0 180.232 1.794 10 30 ADEERN C[C@@H](C#N)C(=O)[C@@H]1CC1(C)C 235071389 344732545 /nfs/dbraw/zinc/73/25/45/344732545.db2.gz MCPKREADPBHCKT-BQBZGAKWSA-N 0 0 151.209 1.761 10 30 ADEERN C#CC[C@H](C)Nc1ccc(N)cn1 235084681 344732564 /nfs/dbraw/zinc/73/25/64/344732564.db2.gz GORPDJUBOFAJPS-QMMMGPOBSA-N 0 0 175.235 1.488 10 30 ADEERN CS[C@H]1CC[C@H](NCC#N)C1 235100682 344732767 /nfs/dbraw/zinc/73/27/67/344732767.db2.gz ZGDKCFSEJCXNML-YUMQZZPRSA-N 0 0 170.281 1.384 10 30 ADEERN Cc1cnnc(N(C)C[C@H](C)C#N)c1 235101562 344732806 /nfs/dbraw/zinc/73/28/06/344732806.db2.gz ZDJLGRSUQNPWPV-SECBINFHSA-N 0 0 190.250 1.381 10 30 ADEERN C#C[C@@H](C)Nc1cc(SC)ncn1 235100732 344732863 /nfs/dbraw/zinc/73/28/63/344732863.db2.gz ABKUSEGUYNOXTO-SSDOTTSWSA-N 0 0 193.275 1.632 10 30 ADEERN CC#CCNc1cc(SC)ncn1 235088854 344732945 /nfs/dbraw/zinc/73/29/45/344732945.db2.gz WOPQDJWXXDBRJS-UHFFFAOYSA-N 0 0 193.275 1.634 10 30 ADEERN C#C[C@H](C)Nc1cc(SC)ncn1 235097140 344732962 /nfs/dbraw/zinc/73/29/62/344732962.db2.gz ABKUSEGUYNOXTO-ZETCQYMHSA-N 0 0 193.275 1.632 10 30 ADEERN CS[C@H]1CC[C@@H](NCC#N)C1 235087356 344733030 /nfs/dbraw/zinc/73/30/30/344733030.db2.gz ZGDKCFSEJCXNML-SFYZADRCSA-N 0 0 170.281 1.384 10 30 ADEERN CSc1cc(N)c(C#N)s1 235086935 344733038 /nfs/dbraw/zinc/73/30/38/344733038.db2.gz NYKDEEZJLNBPNW-UHFFFAOYSA-N 0 0 170.262 1.924 10 30 ADEERN C#CCCNc1cc(SC)ncn1 235090312 344733048 /nfs/dbraw/zinc/73/30/48/344733048.db2.gz XOGNGYCSCGAQPD-UHFFFAOYSA-N 0 0 193.275 1.634 10 30 ADEERN C#CCNc1cc(SC)ncn1 235088804 344733093 /nfs/dbraw/zinc/73/30/93/344733093.db2.gz GXCDJPFHYPYBBZ-UHFFFAOYSA-N 0 0 179.248 1.244 10 30 ADEERN CSc1ccc(C)cc1/C(N)=N/O 235109669 344733333 /nfs/dbraw/zinc/73/33/33/344733333.db2.gz KRQBOTLRWBLDIZ-UHFFFAOYSA-N 0 0 196.275 1.811 10 30 ADEERN CSc1ccc(N)c(C#N)n1 235113892 344733550 /nfs/dbraw/zinc/73/35/50/344733550.db2.gz KBCBKWKGSDFFBU-UHFFFAOYSA-N 0 0 165.221 1.257 10 30 ADEERN Cc1cnn(C[C@@H](C)CS)c(=O)c1 235128741 344733879 /nfs/dbraw/zinc/73/38/79/344733879.db2.gz KDVFAZDLLRQKOI-MRVPVSSYSA-N 0 0 198.291 1.118 10 30 ADEERN C[C@H](C#N)CSc1ncc[nH]1 235138418 344734027 /nfs/dbraw/zinc/73/40/27/344734027.db2.gz ORYNMUZUSTUIBN-ZCFIWIBFSA-N 0 0 167.237 1.661 10 30 ADEERN CS[C@@H]1CC[C@H](NCC#N)C1 235135015 344734054 /nfs/dbraw/zinc/73/40/54/344734054.db2.gz ZGDKCFSEJCXNML-JGVFFNPUSA-N 0 0 170.281 1.384 10 30 ADEERN CS[C@@H]1CC[C@@H](NCC#N)C1 235122980 344734063 /nfs/dbraw/zinc/73/40/63/344734063.db2.gz ZGDKCFSEJCXNML-HTQZYQBOSA-N 0 0 170.281 1.384 10 30 ADEERN CS[C@H]1CCC[C@@H]1NCC#N 235140167 344734219 /nfs/dbraw/zinc/73/42/19/344734219.db2.gz AMXOZNSVZOACPV-YUMQZZPRSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@H](C#N)NCC1(C)CC1 235177748 344734953 /nfs/dbraw/zinc/73/49/53/344734953.db2.gz LVAFZAAEOSFDHI-SSDOTTSWSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@H](C#N)NC(C)(C)C1CC1 235185756 344734982 /nfs/dbraw/zinc/73/49/82/344734982.db2.gz IWOIVRUETRAXKH-SSDOTTSWSA-N 0 0 152.241 1.677 10 30 ADEERN C[C@H](C#N)NCC1(C)CCC1 235179962 344735219 /nfs/dbraw/zinc/73/52/19/344735219.db2.gz YLZMAIWMNUVKEY-MRVPVSSYSA-N 0 0 152.241 1.678 10 30 ADEERN CS[C@@H]1CCC[C@@H]1NCC#N 235159220 344735272 /nfs/dbraw/zinc/73/52/72/344735272.db2.gz AMXOZNSVZOACPV-JGVFFNPUSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@H](C#N)NC1Cc2ccccc2C1 235205550 344735665 /nfs/dbraw/zinc/73/56/65/344735665.db2.gz FHTSTIBZZKVDPM-SECBINFHSA-N 0 0 186.258 1.655 10 30 ADEERN C[C@H](C#N)NC[C@H]1CC1(C)C 235197852 344735671 /nfs/dbraw/zinc/73/56/71/344735671.db2.gz HSOKLPFFTFWPJB-HTQZYQBOSA-N 0 0 152.241 1.534 10 30 ADEERN C#C[C@@H](C)Nc1ncnc(Cl)c1N 235217044 344736157 /nfs/dbraw/zinc/73/61/57/344736157.db2.gz YBMIKZIHQOVSED-RXMQYKEDSA-N 0 0 196.641 1.146 10 30 ADEERN C[C@H](C#N)N[C@@]1(C)CCO[C@@H]1C 235218258 344736008 /nfs/dbraw/zinc/73/60/08/344736008.db2.gz XXQHQZDCFBNKHZ-HLTSFMKQSA-N 0 0 168.240 1.056 10 30 ADEERN C[C@@H](NCCC#N)c1cncc(F)c1 235216776 344736051 /nfs/dbraw/zinc/73/60/51/344736051.db2.gz RAFDPRALAYKCAB-MRVPVSSYSA-N 0 0 193.225 1.785 10 30 ADEERN C=C[C@@H](C)Nc1ccn(C)n1 235220878 344736093 /nfs/dbraw/zinc/73/60/93/344736093.db2.gz FJNIBBMDCYXVOZ-SSDOTTSWSA-N 0 0 151.213 1.407 10 30 ADEERN C=C[C@@H](C)Nc1nc(C)no1 235211313 344736122 /nfs/dbraw/zinc/73/61/22/344736122.db2.gz GUOHNQSEASDROH-RXMQYKEDSA-N 0 0 153.185 1.364 10 30 ADEERN C#C[C@@H](C)Nc1ccc(N)cn1 235224036 344736169 /nfs/dbraw/zinc/73/61/69/344736169.db2.gz RMAXRBRWSMVVEK-SSDOTTSWSA-N 0 0 161.208 1.097 10 30 ADEERN CSC1(CNC2=CC(=O)CC2)CC1 235213221 344736234 /nfs/dbraw/zinc/73/62/34/344736234.db2.gz QDBFOWZQHBXYGH-UHFFFAOYSA-N 0 0 197.303 1.718 10 30 ADEERN C[C@H](C#N)NC[C@@H]1CC1(C)C 235217731 344736240 /nfs/dbraw/zinc/73/62/40/344736240.db2.gz HSOKLPFFTFWPJB-SFYZADRCSA-N 0 0 152.241 1.534 10 30 ADEERN C#C[C@@H](C)Nc1ncnc(N)c1Cl 235220038 344736288 /nfs/dbraw/zinc/73/62/88/344736288.db2.gz OYTTVUVVUPAWNC-RXMQYKEDSA-N 0 0 196.641 1.146 10 30 ADEERN C=C[C@@H](C)Nc1ccc(N)c(N)c1 235218284 344736318 /nfs/dbraw/zinc/73/63/18/344736318.db2.gz VFBFKYSGUPNXHJ-SSDOTTSWSA-N 0 0 177.251 1.837 10 30 ADEERN C#C[C@@H](C)Oc1cnccc1C#N 235230367 344736463 /nfs/dbraw/zinc/73/64/63/344736463.db2.gz UTXMYVAGJPYTCG-MRVPVSSYSA-N 0 0 172.187 1.354 10 30 ADEERN C#CCC1([C@@H](C)O)CC1 235229739 344736468 /nfs/dbraw/zinc/73/64/68/344736468.db2.gz DFEXLRBNMWCBMW-SSDOTTSWSA-N 0 0 124.183 1.171 10 30 ADEERN C#C[C@@H](C)Oc1ccnc(F)c1 235229269 344736470 /nfs/dbraw/zinc/73/64/70/344736470.db2.gz HPVIGURAHBRXQK-SSDOTTSWSA-N 0 0 165.167 1.621 10 30 ADEERN C=CCC1([C@@H](C)O)CC1 235229971 344736488 /nfs/dbraw/zinc/73/64/88/344736488.db2.gz POXZKUQVVNCSIG-SSDOTTSWSA-N 0 0 126.199 1.724 10 30 ADEERN C[C@H](OC1(C#N)CCCCC1)[C@@H](C)O 235228343 344736498 /nfs/dbraw/zinc/73/64/98/344736498.db2.gz QILUFCYGKMLSSV-ZJUUUORDSA-N 0 0 197.278 1.999 10 30 ADEERN C#C[C@@H](C)Oc1ccnc(Cl)n1 235229223 344736501 /nfs/dbraw/zinc/73/65/01/344736501.db2.gz BUAUDQZFQGQACO-ZCFIWIBFSA-N 0 0 182.610 1.531 10 30 ADEERN Cc1ccc(NC[C@@H](C)O)c(C#N)c1 235226066 344736542 /nfs/dbraw/zinc/73/65/42/344736542.db2.gz FGVNIMLFDBZFMG-SECBINFHSA-N 0 0 190.246 1.659 10 30 ADEERN C=C[C@@H](C)Nc1nc(Cl)ncc1N 235229210 344736546 /nfs/dbraw/zinc/73/65/46/344736546.db2.gz KGXUXVHJLMYCGR-RXMQYKEDSA-N 0 0 198.657 1.699 10 30 ADEERN C#C[C@@H](C)Oc1ccc(Cl)nn1 235230147 344736681 /nfs/dbraw/zinc/73/66/81/344736681.db2.gz JVNJJYIEEYETDC-ZCFIWIBFSA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@@H](C)Oc1cncc(N)c1 235230228 344736595 /nfs/dbraw/zinc/73/65/95/344736595.db2.gz RFIVRIASHMIMGU-SSDOTTSWSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@@H](C)Oc1nc(Cl)ncc1C 235232633 344736604 /nfs/dbraw/zinc/73/66/04/344736604.db2.gz VDVHGYIPGGKJBB-SSDOTTSWSA-N 0 0 196.637 1.839 10 30 ADEERN Cc1cccc(NC[C@@H](C)O)c1C#N 235226938 344736621 /nfs/dbraw/zinc/73/66/21/344736621.db2.gz JZJYQMYGIICMFA-SECBINFHSA-N 0 0 190.246 1.659 10 30 ADEERN C#C[C@@H](C)Oc1cncc(Cl)n1 235230177 344736644 /nfs/dbraw/zinc/73/66/44/344736644.db2.gz NTCDACSIVADMPU-ZCFIWIBFSA-N 0 0 182.610 1.531 10 30 ADEERN C[C@@H](O)/C=C/c1ccccc1C#N 235232159 344736696 /nfs/dbraw/zinc/73/66/96/344736696.db2.gz YDWLABAOGKNFHO-XCODYQFDSA-N 0 0 173.215 1.952 10 30 ADEERN C#C[C@@H](C)Oc1csc(C=O)c1 235230575 344736697 /nfs/dbraw/zinc/73/66/97/344736697.db2.gz RRRWWECAQHIATA-SSDOTTSWSA-N 0 0 180.228 1.961 10 30 ADEERN C#C[C@@H](C)Oc1ccncc1N 235229682 344736721 /nfs/dbraw/zinc/73/67/21/344736721.db2.gz BBQDKCJPMJMFPR-SSDOTTSWSA-N 0 0 162.192 1.064 10 30 ADEERN C=C[C@@H](C)Nc1cn(C)nc1C 235227537 344736727 /nfs/dbraw/zinc/73/67/27/344736727.db2.gz UXEOMYWZSXGFHP-SSDOTTSWSA-N 0 0 165.240 1.715 10 30 ADEERN C#C[C@@H](C)Oc1cccnc1C#N 235228822 344736731 /nfs/dbraw/zinc/73/67/31/344736731.db2.gz PPLKBKLSVOLGRT-MRVPVSSYSA-N 0 0 172.187 1.354 10 30 ADEERN C[C@H](OC1(C#N)CCCC1)[C@@H](C)O 235228307 344736732 /nfs/dbraw/zinc/73/67/32/344736732.db2.gz ANMSDXNFGUDWGG-BDAKNGLRSA-N 0 0 183.251 1.609 10 30 ADEERN C#C[C@@H](C)Oc1ccnc(C#N)c1 235229064 344736733 /nfs/dbraw/zinc/73/67/33/344736733.db2.gz KUHMVRNEAWMFSQ-MRVPVSSYSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@@H](C)Oc1ncnc(Cl)c1N 235240316 344736996 /nfs/dbraw/zinc/73/69/96/344736996.db2.gz JHJXFORVDGXGLV-RXMQYKEDSA-N 0 0 197.625 1.113 10 30 ADEERN C#C[C@@H](C)Oc1ncccc1C(C)=O 235239448 344736940 /nfs/dbraw/zinc/73/69/40/344736940.db2.gz XNRLGAGURFJTOF-MRVPVSSYSA-N 0 0 189.214 1.685 10 30 ADEERN C#C[C@@H](C)Oc1ccc(N)c(C)n1 235237851 344737070 /nfs/dbraw/zinc/73/70/70/344737070.db2.gz FWPGIJROFOEMKO-SSDOTTSWSA-N 0 0 176.219 1.373 10 30 ADEERN C#C[C@@H](C)Oc1nccnc1Cl 235239954 344736975 /nfs/dbraw/zinc/73/69/75/344736975.db2.gz KXCJPMTYFOFSPD-ZCFIWIBFSA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@@H](C)Oc1nc(N)ncc1Cl 235234295 344736979 /nfs/dbraw/zinc/73/69/79/344736979.db2.gz DNSXPOOASKDLBT-RXMQYKEDSA-N 0 0 197.625 1.113 10 30 ADEERN C#C[C@@H](C)Oc1ccc(N)cn1 235238894 344737008 /nfs/dbraw/zinc/73/70/08/344737008.db2.gz BWJXHNUEFSEGME-SSDOTTSWSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@@H](C)Oc1nccc(C)c1N 235239136 344737066 /nfs/dbraw/zinc/73/70/66/344737066.db2.gz ASLCMHDWNFFTOF-MRVPVSSYSA-N 0 0 176.219 1.373 10 30 ADEERN C[C@@H](O)c1ccc(OCC#N)cc1F 235237828 344737124 /nfs/dbraw/zinc/73/71/24/344737124.db2.gz RFNBAWUKZISLBW-SSDOTTSWSA-N 0 0 195.193 1.781 10 30 ADEERN C#CCOc1ccc([C@@H](C)O)c(F)c1 235237774 344737138 /nfs/dbraw/zinc/73/71/38/344737138.db2.gz FSBDOQXOVXCNKH-MRVPVSSYSA-N 0 0 194.205 1.891 10 30 ADEERN C[C@@H](O)[C@@H](C)OC1(C#N)CCCC1 235234991 344737149 /nfs/dbraw/zinc/73/71/49/344737149.db2.gz ANMSDXNFGUDWGG-RKDXNWHRSA-N 0 0 183.251 1.609 10 30 ADEERN C#C[C@@H](C)Oc1ncccc1N 235239769 344737150 /nfs/dbraw/zinc/73/71/50/344737150.db2.gz QJSWWODSTYAGLB-SSDOTTSWSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@@H](C)Oc1ncccc1C#N 235239390 344737155 /nfs/dbraw/zinc/73/71/55/344737155.db2.gz SXIYMKPLHKWXOK-MRVPVSSYSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@@H](C)Oc1ncc(C)cc1N 235236761 344737158 /nfs/dbraw/zinc/73/71/58/344737158.db2.gz OBTKJWILFWQCLQ-MRVPVSSYSA-N 0 0 176.219 1.373 10 30 ADEERN C[C@@H]1CCCN1C(=O)CCS 235237600 344737194 /nfs/dbraw/zinc/73/71/94/344737194.db2.gz UMJVHWWYFNEXRV-SSDOTTSWSA-N 0 0 173.281 1.317 10 30 ADEERN C#C[C@@H](C)Oc1cccc(C#N)n1 235239810 344737197 /nfs/dbraw/zinc/73/71/97/344737197.db2.gz CNNKFENTDBMEAT-MRVPVSSYSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@@H](C)Oc1ncnc(Cl)c1C 235240207 344737201 /nfs/dbraw/zinc/73/72/01/344737201.db2.gz BNHSVABCFBMOFF-ZCFIWIBFSA-N 0 0 196.637 1.839 10 30 ADEERN C[C@@H](O)C(=O)C1=CCCCCC1 235252059 344737361 /nfs/dbraw/zinc/73/73/61/344737361.db2.gz QXEIQLOETOAMSL-MRVPVSSYSA-N 0 0 168.236 1.827 10 30 ADEERN C#C[C@@H](C)Oc1nsnc1Cl 235241624 344737501 /nfs/dbraw/zinc/73/75/01/344737501.db2.gz NSNXPCANBLXFJK-SCSAIBSYSA-N 0 0 188.639 1.592 10 30 ADEERN C[C@@H](S)C(=O)N(C)C1CCCC1 235249736 344737612 /nfs/dbraw/zinc/73/76/12/344737612.db2.gz YTPYUWOONFNZJK-SSDOTTSWSA-N 0 0 187.308 1.706 10 30 ADEERN C#C[C@@H](C)Oc1cccc(C=O)c1 235241331 344737624 /nfs/dbraw/zinc/73/76/24/344737624.db2.gz PGGIBRRDILVABS-SECBINFHSA-N 0 0 174.199 1.900 10 30 ADEERN C[C@@H](S)C(=O)N(C)C1CCC1 235249692 344737642 /nfs/dbraw/zinc/73/76/42/344737642.db2.gz XWAUFSNDHVUPLV-ZCFIWIBFSA-N 0 0 173.281 1.316 10 30 ADEERN C#C[C@@H](C)Oc1cc(Cl)nc(N)n1 235248907 344737672 /nfs/dbraw/zinc/73/76/72/344737672.db2.gz CYXXFKMLDLXJPN-RXMQYKEDSA-N 0 0 197.625 1.113 10 30 ADEERN C#C[C@@H](C)Oc1cc(C(C)=O)ccn1 235241672 344737688 /nfs/dbraw/zinc/73/76/88/344737688.db2.gz UPBIFQSATAIUPD-MRVPVSSYSA-N 0 0 189.214 1.685 10 30 ADEERN C#C[C@@H](C)Oc1cc(Cl)nc(C)n1 235248858 344737692 /nfs/dbraw/zinc/73/76/92/344737692.db2.gz UGHCWADEMGEITG-ZCFIWIBFSA-N 0 0 196.637 1.839 10 30 ADEERN C=C[C@@H](C)Nc1cnn(C)c1 235254730 344737860 /nfs/dbraw/zinc/73/78/60/344737860.db2.gz QSIXGRAHILEJRL-SSDOTTSWSA-N 0 0 151.213 1.407 10 30 ADEERN C#C[C@@H](C)Oc1cc(F)ncn1 235253128 344737866 /nfs/dbraw/zinc/73/78/66/344737866.db2.gz WZVVMQZNGUFUJF-ZCFIWIBFSA-N 0 0 166.155 1.016 10 30 ADEERN C[C@@H](S)C(=O)N1CCCC1(C)C 235258109 344737872 /nfs/dbraw/zinc/73/78/72/344737872.db2.gz DFTSWDPGKVKOSP-SSDOTTSWSA-N 0 0 187.308 1.706 10 30 ADEERN C[C@@H](S)C(=O)N1CCCC[C@H]1C 235258542 344737881 /nfs/dbraw/zinc/73/78/81/344737881.db2.gz URIUKFLXQQAUFH-HTQZYQBOSA-N 0 0 187.308 1.706 10 30 ADEERN C#C[C@@H](C)Oc1cc(N)ccn1 235256952 344737884 /nfs/dbraw/zinc/73/78/84/344737884.db2.gz KQQQDTUIUCMZGR-SSDOTTSWSA-N 0 0 162.192 1.064 10 30 ADEERN C[C@@H](S)C(=O)N1CCCCC1 235258138 344737898 /nfs/dbraw/zinc/73/78/98/344737898.db2.gz CABDZPQLXHUACL-SSDOTTSWSA-N 0 0 173.281 1.317 10 30 ADEERN C[C@@H](S)C(=O)N1CCCCCC1 235258173 344737936 /nfs/dbraw/zinc/73/79/36/344737936.db2.gz DNNXBMUZSKLYPT-MRVPVSSYSA-N 0 0 187.308 1.707 10 30 ADEERN C#C[C@@H](C)Oc1cccc(F)n1 235253396 344738030 /nfs/dbraw/zinc/73/80/30/344738030.db2.gz PGPQCQWENYQKLX-SSDOTTSWSA-N 0 0 165.167 1.621 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)OCCO 235256087 344738058 /nfs/dbraw/zinc/73/80/58/344738058.db2.gz ZOSDTSHWHPDXQX-BDAKNGLRSA-N 0 0 169.224 1.078 10 30 ADEERN CC1=CCN(C(=O)[C@@H](C)S)CC1 235257506 344738060 /nfs/dbraw/zinc/73/80/60/344738060.db2.gz NGPSSSJITMIGRP-MRVPVSSYSA-N 0 0 185.292 1.483 10 30 ADEERN C[C@H]1CCCCN1C(=O)[C@@H](C)S 235258380 344738064 /nfs/dbraw/zinc/73/80/64/344738064.db2.gz URIUKFLXQQAUFH-JGVFFNPUSA-N 0 0 187.308 1.706 10 30 ADEERN C#C[C@@H](C)Oc1cccc(N)n1 235253756 344738093 /nfs/dbraw/zinc/73/80/93/344738093.db2.gz VOOZFMKKIGGXLL-SSDOTTSWSA-N 0 0 162.192 1.064 10 30 ADEERN CS[C@H]1CCC[C@H]1NCC#N 235258079 344738114 /nfs/dbraw/zinc/73/81/14/344738114.db2.gz AMXOZNSVZOACPV-SFYZADRCSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@@H](S)C(=O)N1CC=CCC1 235257906 344738130 /nfs/dbraw/zinc/73/81/30/344738130.db2.gz ZBXBLXXYJIHBMH-SSDOTTSWSA-N 0 0 171.265 1.093 10 30 ADEERN C[C@@H](S)C(=O)N1CCC(C)(C)C1 235257367 344738137 /nfs/dbraw/zinc/73/81/37/344738137.db2.gz HBARPXGNZCNYQA-SSDOTTSWSA-N 0 0 187.308 1.563 10 30 ADEERN C#C[C@@H](C)Oc1ccc(C#N)nc1 235261318 344738428 /nfs/dbraw/zinc/73/84/28/344738428.db2.gz WVYLXVSKHMELFW-MRVPVSSYSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@@H](C)Oc1ccc(C#N)cc1 235260352 344738461 /nfs/dbraw/zinc/73/84/61/344738461.db2.gz IHASUPMJCXVLII-SECBINFHSA-N 0 0 171.199 1.959 10 30 ADEERN C[C@@H](S)C(=O)N1CCC[C@H]1C 235260153 344738479 /nfs/dbraw/zinc/73/84/79/344738479.db2.gz PZBAXOMDTLJPON-RNFRBKRXSA-N 0 0 173.281 1.316 10 30 ADEERN C#C[C@@H](C)Oc1ccc(C(C)=O)nc1 235263002 344738522 /nfs/dbraw/zinc/73/85/22/344738522.db2.gz CGFXFKBOTOCRFB-MRVPVSSYSA-N 0 0 189.214 1.685 10 30 ADEERN C[C@H]1CCCN1C(=O)[C@@H](C)S 235259605 344738645 /nfs/dbraw/zinc/73/86/45/344738645.db2.gz PZBAXOMDTLJPON-NKWVEPMBSA-N 0 0 173.281 1.316 10 30 ADEERN C[C@@H]1CC(C)(C)C[C@@]1(N)C#N 235266034 344738881 /nfs/dbraw/zinc/73/88/81/344738881.db2.gz AGAJKZPWBBQQSV-VXNVDRBHSA-N 0 0 152.241 1.664 10 30 ADEERN C[C@@H]1CCN(C(=O)CCS)C1 235267363 344738898 /nfs/dbraw/zinc/73/88/98/344738898.db2.gz YGWFDDLRHIBLEE-SSDOTTSWSA-N 0 0 173.281 1.175 10 30 ADEERN C[C@@H](O)[C@@H](C)SC1=CC(=O)CC1 235268410 344738904 /nfs/dbraw/zinc/73/89/04/344738904.db2.gz XDVOQJQANINCKO-RNFRBKRXSA-N 0 0 186.276 1.736 10 30 ADEERN C#CCN[C@@]1(C#N)CC(C)(C)C[C@H]1C 235268246 344738985 /nfs/dbraw/zinc/73/89/85/344738985.db2.gz COGRYPOQVAVCLJ-ZYHUDNBSSA-N 0 0 190.290 1.928 10 30 ADEERN C#CCC(=O)N[C@H]1CC[C@@H](C)C1 235273562 344739369 /nfs/dbraw/zinc/73/93/69/344739369.db2.gz PJQLHLSQNCILTJ-BDAKNGLRSA-N 0 0 165.236 1.315 10 30 ADEERN C[C@@H](S)C(=O)N1C[C@H]2CCC[C@H]2C1 235268785 344739413 /nfs/dbraw/zinc/73/94/13/344739413.db2.gz FUQXUFXOQXVBPW-HLTSFMKQSA-N 0 0 199.319 1.563 10 30 ADEERN C#CCC(=O)N[C@@H]1CC[C@@H](C)C1 235269483 344739452 /nfs/dbraw/zinc/73/94/52/344739452.db2.gz PJQLHLSQNCILTJ-RKDXNWHRSA-N 0 0 165.236 1.315 10 30 ADEERN C[C@@H](S)C(=O)NCC1CCC1 235272477 344739454 /nfs/dbraw/zinc/73/94/54/344739454.db2.gz VZULJAHSDWIFCD-ZCFIWIBFSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@@H](S)C(=O)NCC(C)(C)C 235271246 344739462 /nfs/dbraw/zinc/73/94/62/344739462.db2.gz LIGCQVHDBDEDHS-ZCFIWIBFSA-N 0 0 175.297 1.467 10 30 ADEERN CS[C@@H]1CCC[C@H]1NCC#N 235270304 344739467 /nfs/dbraw/zinc/73/94/67/344739467.db2.gz AMXOZNSVZOACPV-HTQZYQBOSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@@H](S)C(=O)NC1(C)CCCC1 235269746 344739494 /nfs/dbraw/zinc/73/94/94/344739494.db2.gz JLKJQWBURIFGCZ-SSDOTTSWSA-N 0 0 187.308 1.754 10 30 ADEERN C[C@@H]1CC(C)(C)C[C@@]1(O)CC=O 235273424 344739529 /nfs/dbraw/zinc/73/95/29/344739529.db2.gz WKPXYIIFCRKISZ-SCZZXKLOSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@H](S)C(=O)N1CC[C@@H](C)C1 235273879 344739827 /nfs/dbraw/zinc/73/98/27/344739827.db2.gz BKMUADPFXVORTK-RQJHMYQMSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@@H]1CC[C@H](NC(=O)CCS)C1 235274066 344739915 /nfs/dbraw/zinc/73/99/15/344739915.db2.gz VCGYJAOFWRHQKM-SFYZADRCSA-N 0 0 187.308 1.611 10 30 ADEERN C[C@H](S)C(=O)N[C@H]1CC[C@@H](C)C1 235276450 344739968 /nfs/dbraw/zinc/73/99/68/344739968.db2.gz AAQNKNFFKIERQH-CSMHCCOUSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@@H]1CC[C@H](NC(=O)[C@@H](C)S)C1 235276089 344739970 /nfs/dbraw/zinc/73/99/70/344739970.db2.gz AAQNKNFFKIERQH-PRJMDXOYSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@H](NC(=O)[C@@H](C)S)C1CC1 235284616 344740214 /nfs/dbraw/zinc/74/02/14/344740214.db2.gz NLGHJXLKWDOJFP-NTSWFWBYSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@H](S)C(=O)N1CCC[C@@H](C)C1 235283863 344740270 /nfs/dbraw/zinc/74/02/70/344740270.db2.gz SSWPQVBNHSKDDD-SFYZADRCSA-N 0 0 187.308 1.563 10 30 ADEERN C=C[C@@H](C)Nc1cc(C)cnn1 235284220 344740325 /nfs/dbraw/zinc/74/03/25/344740325.db2.gz XOHICDSODFICPV-MRVPVSSYSA-N 0 0 163.224 1.771 10 30 ADEERN C[C@H](NC(=O)[C@@H](C)S)C1CCC1 235284661 344740337 /nfs/dbraw/zinc/74/03/37/344740337.db2.gz WQFUAHMSMNWDKZ-NKWVEPMBSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@@H](S)C(=O)NCc1cccnc1 235282410 344740376 /nfs/dbraw/zinc/74/03/76/344740376.db2.gz KDFXZJUUNCYFQE-SSDOTTSWSA-N 0 0 196.275 1.016 10 30 ADEERN C[C@@H]1CCCN(C(=O)[C@@H](C)S)C1 235282662 344740383 /nfs/dbraw/zinc/74/03/83/344740383.db2.gz SSWPQVBNHSKDDD-HTQZYQBOSA-N 0 0 187.308 1.563 10 30 ADEERN C#C[C@@H](C)Nc1cc(C)cnn1 235283525 344740456 /nfs/dbraw/zinc/74/04/56/344740456.db2.gz KSMLAORLNHKCIP-MRVPVSSYSA-N 0 0 161.208 1.219 10 30 ADEERN C[C@@H](S)C(=O)N[C@H](C)C1CC1 235290091 344740785 /nfs/dbraw/zinc/74/07/85/344740785.db2.gz NLGHJXLKWDOJFP-PHDIDXHHSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@@H](S)C(=O)N[C@H](C)C1CCC1 235290124 344740824 /nfs/dbraw/zinc/74/08/24/344740824.db2.gz WQFUAHMSMNWDKZ-RNFRBKRXSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@@H](S)C(=O)N[C@H]1CC=CCC1 235287956 344740927 /nfs/dbraw/zinc/74/09/27/344740927.db2.gz ZMLOWBVTLOUIOP-SFYZADRCSA-N 0 0 185.292 1.530 10 30 ADEERN C[C@@H](S)C(=O)N[C@@H]1CC1(C)C 235287696 344741045 /nfs/dbraw/zinc/74/10/45/344741045.db2.gz YRZAQCIEOKNCHQ-PHDIDXHHSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@@H](S)C(=O)N[C@H]1CC1(C)C 235292374 344741395 /nfs/dbraw/zinc/74/13/95/344741395.db2.gz YRZAQCIEOKNCHQ-RITPCOANSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@@H](S)C(=O)N[C@@H]1CC=CCC1 235292554 344741486 /nfs/dbraw/zinc/74/14/86/344741486.db2.gz ZMLOWBVTLOUIOP-HTQZYQBOSA-N 0 0 185.292 1.530 10 30 ADEERN CC1=C[C@H](C)C[C@@H]([C@@H](N)C#N)C1 235290692 344741539 /nfs/dbraw/zinc/74/15/39/344741539.db2.gz UBDCTLBQHUOLHW-SFGNSQDASA-N 0 0 164.252 1.830 10 30 ADEERN Cc1ncccc1NC(=O)[C@@H](C)S 235299559 344741737 /nfs/dbraw/zinc/74/17/37/344741737.db2.gz QYHOGVMIPZWOGB-SSDOTTSWSA-N 0 0 196.275 1.647 10 30 ADEERN C[C@@H]1OCC[C@@H]1SCC=O 235298904 344741743 /nfs/dbraw/zinc/74/17/43/344741743.db2.gz KCMMAMQZQQOQEA-BQBZGAKWSA-N 0 0 160.238 1.096 10 30 ADEERN Cc1ccncc1NC(=O)[C@@H](C)S 235299766 344741784 /nfs/dbraw/zinc/74/17/84/344741784.db2.gz IIPWIBQEOSJLOP-SSDOTTSWSA-N 0 0 196.275 1.647 10 30 ADEERN Cc1ccc(NC(=O)[C@@H](C)S)cn1 235297407 344741813 /nfs/dbraw/zinc/74/18/13/344741813.db2.gz CBTQVLFUTQGEBQ-SSDOTTSWSA-N 0 0 196.275 1.647 10 30 ADEERN C[C@@H]1OCC[C@H]1SCC=O 235297727 344741843 /nfs/dbraw/zinc/74/18/43/344741843.db2.gz KCMMAMQZQQOQEA-NKWVEPMBSA-N 0 0 160.238 1.096 10 30 ADEERN C[C@@H](S)C(=O)OC1CCC1 235301049 344742123 /nfs/dbraw/zinc/74/21/23/344742123.db2.gz NOBHDHJSXUOOSU-RXMQYKEDSA-N 0 0 160.238 1.400 10 30 ADEERN C[C@@H](S)C(=O)OC1CCOCC1 235301166 344742258 /nfs/dbraw/zinc/74/22/58/344742258.db2.gz YSJWEIWYCNFXKQ-ZCFIWIBFSA-N 0 0 190.264 1.027 10 30 ADEERN C#C[C@@H](C)Nc1ncccc1N 235304163 344742400 /nfs/dbraw/zinc/74/24/00/344742400.db2.gz NYGYGMSTKVDHFM-SSDOTTSWSA-N 0 0 161.208 1.097 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1snc(N)c1C#N 235306966 344742623 /nfs/dbraw/zinc/74/26/23/344742623.db2.gz PPXLVGKOPJGVIZ-XINAWCOVSA-N 0 0 194.263 1.417 10 30 ADEERN CC1=C[C@H](C)C[C@H]([C@@H](N)C#N)C1 235313104 344742636 /nfs/dbraw/zinc/74/26/36/344742636.db2.gz UBDCTLBQHUOLHW-HGNGGELXSA-N 0 0 164.252 1.830 10 30 ADEERN C[C@@H]1OCC[C@@H]1SC[C@@H]1CO1 235312893 344742667 /nfs/dbraw/zinc/74/26/67/344742667.db2.gz FHMKZEBLHJRCTH-FXQIFTODSA-N 0 0 174.265 1.296 10 30 ADEERN C[C@@H]1SCC[C@@]1(C#N)N(C)C 235328564 344743647 /nfs/dbraw/zinc/74/36/47/344743647.db2.gz RWKBREFQPWTBPW-YUMQZZPRSA-N 0 0 170.281 1.336 10 30 ADEERN C[C@@H]1SCC[C@@]1(C#N)N1CCCC1 235328617 344743662 /nfs/dbraw/zinc/74/36/62/344743662.db2.gz JTNLLXIFHITZRY-UWVGGRQHSA-N 0 0 196.319 1.870 10 30 ADEERN C[C@@H]1CC(C)(C)C[C@]1(O)CC=O 235342368 344744472 /nfs/dbraw/zinc/74/44/72/344744472.db2.gz WKPXYIIFCRKISZ-PSASIEDQSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@@H]1CC(C)(C)C[C@]1(N)C#N 235337341 344744514 /nfs/dbraw/zinc/74/45/14/344744514.db2.gz AGAJKZPWBBQQSV-APPZFPTMSA-N 0 0 152.241 1.664 10 30 ADEERN C[C@@H]1SCC[C@]1(C#N)NC1CC1 235342757 344744521 /nfs/dbraw/zinc/74/45/21/344744521.db2.gz SNTPMKSXRCAUGQ-IONNQARKSA-N 0 0 182.292 1.526 10 30 ADEERN C#CCN[C@]1(C#N)CC(C)(C)C[C@H]1C 235338998 344744532 /nfs/dbraw/zinc/74/45/32/344744532.db2.gz COGRYPOQVAVCLJ-PWSUYJOCSA-N 0 0 190.290 1.928 10 30 ADEERN C=CCN[C@@]1(C#N)CCS[C@H]1C 235343684 344745152 /nfs/dbraw/zinc/74/51/52/344745152.db2.gz DSOZDCQMHYEHEQ-DTWKUNHWSA-N 0 0 182.292 1.550 10 30 ADEERN C[C@@H]1OCC[C@H]1CNC1=CC(=O)CC1 235356711 344745659 /nfs/dbraw/zinc/74/56/59/344745659.db2.gz UDFOPHXCMVKWSG-IUCAKERBSA-N 0 0 195.262 1.248 10 30 ADEERN C[C@H]1C[C@@H](C)CN1C(=O)[C@@H](C)S 235378200 344746765 /nfs/dbraw/zinc/74/67/65/344746765.db2.gz RTGHVFMYEMQQCA-GJMOJQLCSA-N 0 0 187.308 1.562 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H](C)C[C@@H]1C 235378339 344746775 /nfs/dbraw/zinc/74/67/75/344746775.db2.gz RTGHVFMYEMQQCA-CSMHCCOUSA-N 0 0 187.308 1.562 10 30 ADEERN C#CC(=O)C1=CC[C@H](C)CC1 235376907 344746971 /nfs/dbraw/zinc/74/69/71/344746971.db2.gz VGRVLNZOBFAFHO-QMMMGPOBSA-N 0 0 148.205 1.935 10 30 ADEERN C#CCN[C@](C)(C#N)C(F)(F)F 235388076 344747244 /nfs/dbraw/zinc/74/72/44/344747244.db2.gz JCQQIJATNOAHIZ-ZCFIWIBFSA-N 0 0 176.141 1.054 10 30 ADEERN C[C@](C#N)(NC1CC1)C(F)(F)F 235384731 344747275 /nfs/dbraw/zinc/74/72/75/344747275.db2.gz LUVFBSDSHDXYGK-ZCFIWIBFSA-N 0 0 178.157 1.583 10 30 ADEERN C[C@@]1(CSc2ncc[nH]2)CO1 235390684 344747305 /nfs/dbraw/zinc/74/73/05/344747305.db2.gz GCGJWFLWAPJBAM-ZETCQYMHSA-N 0 0 170.237 1.291 10 30 ADEERN C[C@@H]1SCC[C@]1(C#N)N1CCCC1 235386540 344747352 /nfs/dbraw/zinc/74/73/52/344747352.db2.gz JTNLLXIFHITZRY-VHSXEESVSA-N 0 0 196.319 1.870 10 30 ADEERN C[C@@]1(CSc2ncco2)CO1 235390737 344747486 /nfs/dbraw/zinc/74/74/86/344747486.db2.gz NMNNQFYWXVTGSL-ZETCQYMHSA-N 0 0 171.221 1.556 10 30 ADEERN C[C@@H]1SCC[C@]1(C#N)N(C)C 235386507 344747503 /nfs/dbraw/zinc/74/75/03/344747503.db2.gz RWKBREFQPWTBPW-JGVFFNPUSA-N 0 0 170.281 1.336 10 30 ADEERN C=CCN[C@]1(C#N)CCS[C@H]1C 235397480 344747758 /nfs/dbraw/zinc/74/77/58/344747758.db2.gz DSOZDCQMHYEHEQ-IUCAKERBSA-N 0 0 182.292 1.550 10 30 ADEERN C#C[C@@](C)(O)c1cccc(F)c1F 235408378 344748320 /nfs/dbraw/zinc/74/83/20/344748320.db2.gz YNKVREFRBFEOHD-SNVBAGLBSA-N 0 0 182.169 1.806 10 30 ADEERN C#CC(=O)[C@@H](C)c1ccccc1 235408448 344748455 /nfs/dbraw/zinc/74/84/55/344748455.db2.gz OHZVSKFGKOFFHV-VIFPVBQESA-N 0 0 158.200 1.992 10 30 ADEERN C[C@H](C#N)c1cncc(F)c1 235407829 344748553 /nfs/dbraw/zinc/74/85/53/344748553.db2.gz FZIQXBUREKZJCX-ZCFIWIBFSA-N 0 0 150.156 1.848 10 30 ADEERN C[C@@H]1C[C@@H](NC2=CC(=O)CC2)CCO1 235406568 344748566 /nfs/dbraw/zinc/74/85/66/344748566.db2.gz UTMCYTLGUWRHBW-SCZZXKLOSA-N 0 0 195.262 1.390 10 30 ADEERN C[C@H](C#N)C(=O)[C@@H]1CC1(C)C 235420433 344748944 /nfs/dbraw/zinc/74/89/44/344748944.db2.gz MCPKREADPBHCKT-RQJHMYQMSA-N 0 0 151.209 1.761 10 30 ADEERN Cc1ncc(C(=O)[C@H](C)C#N)s1 235421636 344748982 /nfs/dbraw/zinc/74/89/82/344748982.db2.gz MDEWIHQTMLJAJC-RXMQYKEDSA-N 0 0 180.232 1.794 10 30 ADEERN C[C@H](C#N)C(=O)[C@H]1CC1(C)C 235420503 344749009 /nfs/dbraw/zinc/74/90/09/344749009.db2.gz MCPKREADPBHCKT-RNFRBKRXSA-N 0 0 151.209 1.761 10 30 ADEERN Cc1nc(C(=O)[C@H](C)C#N)cs1 235421754 344749036 /nfs/dbraw/zinc/74/90/36/344749036.db2.gz PXVMGZFWJPRJCP-RXMQYKEDSA-N 0 0 180.232 1.794 10 30 ADEERN C[C@@](O)(C=O)C1=CCCCCC1 235418347 344749103 /nfs/dbraw/zinc/74/91/03/344749103.db2.gz GTDSTBLEZAKRJG-SNVBAGLBSA-N 0 0 168.236 1.827 10 30 ADEERN C[C@H](CC#N)Sc1ncc[nH]1 235435172 344749392 /nfs/dbraw/zinc/74/93/92/344749392.db2.gz DHLMSPDSDAARTK-ZCFIWIBFSA-N 0 0 167.237 1.804 10 30 ADEERN C[C@H](C#N)N(C)Cc1cncc(F)c1 235427623 344749448 /nfs/dbraw/zinc/74/94/48/344749448.db2.gz LVVIRNLZHQDTPM-MRVPVSSYSA-N 0 0 193.225 1.565 10 30 ADEERN C#CCC[C@@](C)(O)c1cccnc1 235425157 344749499 /nfs/dbraw/zinc/74/94/99/344749499.db2.gz LLEGBMICKDGJPJ-LLVKDONJSA-N 0 0 175.231 1.703 10 30 ADEERN C#CC[C@@H](C)Nc1cc(C)cnn1 235443090 344749788 /nfs/dbraw/zinc/74/97/88/344749788.db2.gz OGBSKOYHJJUIIY-SECBINFHSA-N 0 0 175.235 1.609 10 30 ADEERN C=C[C@@H](C)n1cnc(C=O)c1 235446296 344749833 /nfs/dbraw/zinc/74/98/33/344749833.db2.gz OJTWYRLQDPKQCP-SSDOTTSWSA-N 0 0 150.181 1.443 10 30 ADEERN C#CC[C@@H](C)Nc1ncccc1N 235444904 344749851 /nfs/dbraw/zinc/74/98/51/344749851.db2.gz OJUSSRNXZQIYGV-MRVPVSSYSA-N 0 0 175.235 1.488 10 30 ADEERN C#CC[C@@H](C)Nc1nc(C)no1 235444247 344749905 /nfs/dbraw/zinc/74/99/05/344749905.db2.gz QQSZMFZITKYLEX-ZCFIWIBFSA-N 0 0 165.196 1.202 10 30 ADEERN C=C[C@@H](C)[C@H]1COCCC1=O 235445549 344749939 /nfs/dbraw/zinc/74/99/39/344749939.db2.gz FOWLEUYILFANIL-HTQZYQBOSA-N 0 0 154.209 1.414 10 30 ADEERN C=C[C@@H](C)[C@@H]1COCCC1=O 235445136 344750057 /nfs/dbraw/zinc/75/00/57/344750057.db2.gz FOWLEUYILFANIL-SFYZADRCSA-N 0 0 154.209 1.414 10 30 ADEERN C[C@@H]1C[C@H](NC2=CC(=O)CC2)CCO1 235450606 344750099 /nfs/dbraw/zinc/75/00/99/344750099.db2.gz UTMCYTLGUWRHBW-PSASIEDQSA-N 0 0 195.262 1.390 10 30 ADEERN C[C@@H](C#N)CSc1ncc[nH]1 235491494 344751571 /nfs/dbraw/zinc/75/15/71/344751571.db2.gz ORYNMUZUSTUIBN-LURJTMIESA-N 0 0 167.237 1.661 10 30 ADEERN Cc1cnn(C[C@H](C)CS)c(=O)c1 235482753 344751731 /nfs/dbraw/zinc/75/17/31/344751731.db2.gz KDVFAZDLLRQKOI-QMMMGPOBSA-N 0 0 198.291 1.118 10 30 ADEERN Cc1cnnc(N(C)C[C@@H](C)C#N)c1 235485848 344751789 /nfs/dbraw/zinc/75/17/89/344751789.db2.gz ZDJLGRSUQNPWPV-VIFPVBQESA-N 0 0 190.250 1.381 10 30 ADEERN C[C@@H](C#N)NC[C@H]1CC1(C)C 235506208 344752218 /nfs/dbraw/zinc/75/22/18/344752218.db2.gz HSOKLPFFTFWPJB-JGVFFNPUSA-N 0 0 152.241 1.534 10 30 ADEERN C[C@H](O)[C@@H](C)OC1(C#N)CCCC1 235525815 344752655 /nfs/dbraw/zinc/75/26/55/344752655.db2.gz ANMSDXNFGUDWGG-DTWKUNHWSA-N 0 0 183.251 1.609 10 30 ADEERN C[C@H](O)[C@@H](C)OC1(C#N)CCCCC1 235525832 344752657 /nfs/dbraw/zinc/75/26/57/344752657.db2.gz QILUFCYGKMLSSV-VHSXEESVSA-N 0 0 197.278 1.999 10 30 ADEERN C#C[C@H](C)Oc1nsnc1Cl 235538291 344752954 /nfs/dbraw/zinc/75/29/54/344752954.db2.gz NSNXPCANBLXFJK-BYPYZUCNSA-N 0 0 188.639 1.592 10 30 ADEERN C[C@H](O)/C=C/c1ccccc1C#N 235536547 344752958 /nfs/dbraw/zinc/75/29/58/344752958.db2.gz YDWLABAOGKNFHO-UCUJLANTSA-N 0 0 173.215 1.952 10 30 ADEERN C#C[C@H](C)Oc1ccnc(Cl)n1 235532861 344752984 /nfs/dbraw/zinc/75/29/84/344752984.db2.gz BUAUDQZFQGQACO-LURJTMIESA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@H](C)Oc1cncc(N)c1 235533569 344752997 /nfs/dbraw/zinc/75/29/97/344752997.db2.gz RFIVRIASHMIMGU-ZETCQYMHSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@H](C)Oc1nc(N)ncc1Cl 235535327 344753000 /nfs/dbraw/zinc/75/30/00/344753000.db2.gz DNSXPOOASKDLBT-YFKPBYRVSA-N 0 0 197.625 1.113 10 30 ADEERN C#C[C@H](C)Oc1nc(Cl)ncc1C 235534790 344753010 /nfs/dbraw/zinc/75/30/10/344753010.db2.gz VDVHGYIPGGKJBB-ZETCQYMHSA-N 0 0 196.637 1.839 10 30 ADEERN C#C[C@H](C)Oc1ncnc(N)c1Cl 235537837 344753014 /nfs/dbraw/zinc/75/30/14/344753014.db2.gz NVMBETHIEOFUOS-YFKPBYRVSA-N 0 0 197.625 1.113 10 30 ADEERN C=C[C@H](C)Nc1cnn(C)c1 235536277 344753028 /nfs/dbraw/zinc/75/30/28/344753028.db2.gz QSIXGRAHILEJRL-ZETCQYMHSA-N 0 0 151.213 1.407 10 30 ADEERN C#C[C@H](C)Oc1ccc(Cl)nn1 235535882 344753046 /nfs/dbraw/zinc/75/30/46/344753046.db2.gz JVNJJYIEEYETDC-LURJTMIESA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@H](C)Oc1ncccc1C#N 235537354 344753057 /nfs/dbraw/zinc/75/30/57/344753057.db2.gz SXIYMKPLHKWXOK-QMMMGPOBSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@H](C)Oc1ccncc1N 235533065 344753084 /nfs/dbraw/zinc/75/30/84/344753084.db2.gz BBQDKCJPMJMFPR-ZETCQYMHSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@H](C)Oc1nccnc1Cl 235537610 344753088 /nfs/dbraw/zinc/75/30/88/344753088.db2.gz KXCJPMTYFOFSPD-LURJTMIESA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@H](C)Oc1cnccc1C#N 235533631 344753090 /nfs/dbraw/zinc/75/30/90/344753090.db2.gz UTXMYVAGJPYTCG-QMMMGPOBSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@H](C)Oc1ccnc(F)c1 235532880 344753093 /nfs/dbraw/zinc/75/30/93/344753093.db2.gz HPVIGURAHBRXQK-ZETCQYMHSA-N 0 0 165.167 1.621 10 30 ADEERN C[C@H](O)[C@@H](C)SC1=CC(=O)CC1 235537630 344753107 /nfs/dbraw/zinc/75/31/07/344753107.db2.gz XDVOQJQANINCKO-NKWVEPMBSA-N 0 0 186.276 1.736 10 30 ADEERN C#C[C@H](C)Oc1nccc(C)c1N 235537236 344753110 /nfs/dbraw/zinc/75/31/10/344753110.db2.gz ASLCMHDWNFFTOF-QMMMGPOBSA-N 0 0 176.219 1.373 10 30 ADEERN C#C[C@H](C)Oc1ncccc1C(C)=O 235537368 344753112 /nfs/dbraw/zinc/75/31/12/344753112.db2.gz XNRLGAGURFJTOF-QMMMGPOBSA-N 0 0 189.214 1.685 10 30 ADEERN C#C[C@H](C)Oc1ncccc1N 235537505 344753119 /nfs/dbraw/zinc/75/31/19/344753119.db2.gz QJSWWODSTYAGLB-ZETCQYMHSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@H](C)Oc1ncnc(Cl)c1C 235537695 344753121 /nfs/dbraw/zinc/75/31/21/344753121.db2.gz BNHSVABCFBMOFF-LURJTMIESA-N 0 0 196.637 1.839 10 30 ADEERN C#C[C@H](C)Oc1csc(C=O)c1 235533911 344753136 /nfs/dbraw/zinc/75/31/36/344753136.db2.gz RRRWWECAQHIATA-ZETCQYMHSA-N 0 0 180.228 1.961 10 30 ADEERN C#C[C@H](C)Oc1ncnc(Cl)c1N 235537740 344753152 /nfs/dbraw/zinc/75/31/52/344753152.db2.gz JHJXFORVDGXGLV-YFKPBYRVSA-N 0 0 197.625 1.113 10 30 ADEERN C#C[C@H](C)Oc1ccnc(C#N)c1 235532744 344753164 /nfs/dbraw/zinc/75/31/64/344753164.db2.gz KUHMVRNEAWMFSQ-QMMMGPOBSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@H](C)Oc1cncc(Cl)n1 235533548 344753177 /nfs/dbraw/zinc/75/31/77/344753177.db2.gz NTCDACSIVADMPU-LURJTMIESA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@H](C)Oc1ncc(C)cc1N 235536259 344753196 /nfs/dbraw/zinc/75/31/96/344753196.db2.gz OBTKJWILFWQCLQ-QMMMGPOBSA-N 0 0 176.219 1.373 10 30 ADEERN C[C@H](O)C(=O)C1=CCCCCC1 235540904 344753546 /nfs/dbraw/zinc/75/35/46/344753546.db2.gz QXEIQLOETOAMSL-QMMMGPOBSA-N 0 0 168.236 1.827 10 30 ADEERN C#C[C@H](C)Oc1ccc(N)cn1 235543195 344753599 /nfs/dbraw/zinc/75/35/99/344753599.db2.gz BWJXHNUEFSEGME-ZETCQYMHSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@H](C)Oc1ccc(N)c(C)n1 235542095 344753716 /nfs/dbraw/zinc/75/37/16/344753716.db2.gz FWPGIJROFOEMKO-ZETCQYMHSA-N 0 0 176.219 1.373 10 30 ADEERN C[C@H](S)C(=O)N1CCCCC1 235548214 344753803 /nfs/dbraw/zinc/75/38/03/344753803.db2.gz CABDZPQLXHUACL-ZETCQYMHSA-N 0 0 173.281 1.317 10 30 ADEERN C[C@H]1CCC[C@]1(C#N)OCCO 235549924 344753849 /nfs/dbraw/zinc/75/38/49/344753849.db2.gz ZOSDTSHWHPDXQX-DTWKUNHWSA-N 0 0 169.224 1.078 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H](C)[C@@H](C)C1 235550641 344753858 /nfs/dbraw/zinc/75/38/58/344753858.db2.gz NGDHWMIVWBSWTK-FXQIFTODSA-N 0 0 187.308 1.419 10 30 ADEERN C#CC(=O)C1=CC[C@@H](C)CC1 235547060 344753918 /nfs/dbraw/zinc/75/39/18/344753918.db2.gz VGRVLNZOBFAFHO-MRVPVSSYSA-N 0 0 148.205 1.935 10 30 ADEERN C=C[C@H](C)Nc1cc(C)cnn1 235545174 344753928 /nfs/dbraw/zinc/75/39/28/344753928.db2.gz XOHICDSODFICPV-QMMMGPOBSA-N 0 0 163.224 1.771 10 30 ADEERN C#C[C@H](C)Nc1cc(C)cnn1 235544957 344753948 /nfs/dbraw/zinc/75/39/48/344753948.db2.gz KSMLAORLNHKCIP-QMMMGPOBSA-N 0 0 161.208 1.219 10 30 ADEERN C[C@H](S)C(=O)N1CCCCCC1 235548226 344753956 /nfs/dbraw/zinc/75/39/56/344753956.db2.gz DNNXBMUZSKLYPT-QMMMGPOBSA-N 0 0 187.308 1.707 10 30 ADEERN C[C@H]1CCCN1C(=O)CCS 235549227 344754013 /nfs/dbraw/zinc/75/40/13/344754013.db2.gz UMJVHWWYFNEXRV-ZETCQYMHSA-N 0 0 173.281 1.317 10 30 ADEERN C[C@H](S)C(=O)N1CC=CCC1 235548145 344754016 /nfs/dbraw/zinc/75/40/16/344754016.db2.gz ZBXBLXXYJIHBMH-ZETCQYMHSA-N 0 0 171.265 1.093 10 30 ADEERN C#C[C@H](C)Oc1cccc(C=O)c1 235547850 344754065 /nfs/dbraw/zinc/75/40/65/344754065.db2.gz PGGIBRRDILVABS-VIFPVBQESA-N 0 0 174.199 1.900 10 30 ADEERN C#C[C@H](C)Oc1cc(C(C)=O)ccn1 235547838 344754068 /nfs/dbraw/zinc/75/40/68/344754068.db2.gz UPBIFQSATAIUPD-QMMMGPOBSA-N 0 0 189.214 1.685 10 30 ADEERN C[C@H](S)C(=O)N1CCC(C)(C)C1 235547971 344754098 /nfs/dbraw/zinc/75/40/98/344754098.db2.gz HBARPXGNZCNYQA-ZETCQYMHSA-N 0 0 187.308 1.563 10 30 ADEERN C[C@H](S)C(=O)N1CCCC[C@@H]1C 235548312 344754112 /nfs/dbraw/zinc/75/41/12/344754112.db2.gz URIUKFLXQQAUFH-YUMQZZPRSA-N 0 0 187.308 1.706 10 30 ADEERN C[C@H](O)c1ccc(OCC#N)cc1F 235547751 344754132 /nfs/dbraw/zinc/75/41/32/344754132.db2.gz RFNBAWUKZISLBW-ZETCQYMHSA-N 0 0 195.193 1.781 10 30 ADEERN C[C@H](S)C(=O)N1CCC[C@H]1C 235548960 344754133 /nfs/dbraw/zinc/75/41/33/344754133.db2.gz PZBAXOMDTLJPON-RQJHMYQMSA-N 0 0 173.281 1.316 10 30 ADEERN C[C@H](S)C(=O)N1CCC[C@@H]1C 235548728 344754135 /nfs/dbraw/zinc/75/41/35/344754135.db2.gz PZBAXOMDTLJPON-BQBZGAKWSA-N 0 0 173.281 1.316 10 30 ADEERN C[C@H](S)C(=O)N(C)C1CCC1 235545589 344754150 /nfs/dbraw/zinc/75/41/50/344754150.db2.gz XWAUFSNDHVUPLV-LURJTMIESA-N 0 0 173.281 1.316 10 30 ADEERN C[C@H](S)C(=O)N1CCCC[C@H]1C 235548368 344754164 /nfs/dbraw/zinc/75/41/64/344754164.db2.gz URIUKFLXQQAUFH-SFYZADRCSA-N 0 0 187.308 1.706 10 30 ADEERN C#CCOc1ccc([C@H](C)O)c(F)c1 235547712 344754170 /nfs/dbraw/zinc/75/41/70/344754170.db2.gz FSBDOQXOVXCNKH-QMMMGPOBSA-N 0 0 194.205 1.891 10 30 ADEERN C#C[C@H](C)Oc1cccc(C#N)n1 235545323 344754171 /nfs/dbraw/zinc/75/41/71/344754171.db2.gz CNNKFENTDBMEAT-QMMMGPOBSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@H](C)Nc1ncccc1N 235549240 344754176 /nfs/dbraw/zinc/75/41/76/344754176.db2.gz NYGYGMSTKVDHFM-ZETCQYMHSA-N 0 0 161.208 1.097 10 30 ADEERN C[C@H](S)C(=O)N(C)C1CCCC1 235545600 344754186 /nfs/dbraw/zinc/75/41/86/344754186.db2.gz YTPYUWOONFNZJK-ZETCQYMHSA-N 0 0 187.308 1.706 10 30 ADEERN C[C@H](S)C(=O)NC1(C)CCC1 235552507 344754292 /nfs/dbraw/zinc/75/42/92/344754292.db2.gz YUSNVRFEGRHLDO-LURJTMIESA-N 0 0 173.281 1.364 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2CCC[C@@H]2C1 235552205 344754296 /nfs/dbraw/zinc/75/42/96/344754296.db2.gz FUQXUFXOQXVBPW-DJLDLDEBSA-N 0 0 199.319 1.563 10 30 ADEERN C[C@H](S)C(=O)NCC(C)(C)C 235553215 344754309 /nfs/dbraw/zinc/75/43/09/344754309.db2.gz LIGCQVHDBDEDHS-LURJTMIESA-N 0 0 175.297 1.467 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2CCC[C@H]2C1 235552119 344754376 /nfs/dbraw/zinc/75/43/76/344754376.db2.gz FUQXUFXOQXVBPW-XHNCKOQMSA-N 0 0 199.319 1.563 10 30 ADEERN C[C@H](S)C(=O)NC1CC=CC1 235552735 344754378 /nfs/dbraw/zinc/75/43/78/344754378.db2.gz VZKISRHPFPTNRZ-LURJTMIESA-N 0 0 171.265 1.140 10 30 ADEERN C=C[C@H](C)Nc1ccn(C)n1 235551756 344754386 /nfs/dbraw/zinc/75/43/86/344754386.db2.gz FJNIBBMDCYXVOZ-ZETCQYMHSA-N 0 0 151.213 1.407 10 30 ADEERN C#C[C@H](C)Oc1cc(Cl)nc(N)n1 235553235 344754408 /nfs/dbraw/zinc/75/44/08/344754408.db2.gz CYXXFKMLDLXJPN-YFKPBYRVSA-N 0 0 197.625 1.113 10 30 ADEERN C[C@H](S)C(=O)NC(C)(C)C 235552265 344754456 /nfs/dbraw/zinc/75/44/56/344754456.db2.gz PXWYMUDRBHCZJF-YFKPBYRVSA-N 0 0 161.270 1.219 10 30 ADEERN C=C[C@H](C)Nc1ccc(N)c(N)c1 235554239 344754489 /nfs/dbraw/zinc/75/44/89/344754489.db2.gz VFBFKYSGUPNXHJ-ZETCQYMHSA-N 0 0 177.251 1.837 10 30 ADEERN C[C@H](S)C(=O)NCC1(C)CC1 235553473 344754506 /nfs/dbraw/zinc/75/45/06/344754506.db2.gz RYCGDFAXOOKINC-LURJTMIESA-N 0 0 173.281 1.221 10 30 ADEERN C=C(Cl)CNC(=O)[C@H](C)S 235553406 344754538 /nfs/dbraw/zinc/75/45/38/344754538.db2.gz CTLUXQSNKUTXAW-YFKPBYRVSA-N 0 0 179.672 1.173 10 30 ADEERN C#C[C@H](C)Oc1cc(Cl)nc(C)n1 235553205 344754578 /nfs/dbraw/zinc/75/45/78/344754578.db2.gz UGHCWADEMGEITG-LURJTMIESA-N 0 0 196.637 1.839 10 30 ADEERN C=C[C@H](C)Nc1nc(C)no1 235551684 344754588 /nfs/dbraw/zinc/75/45/88/344754588.db2.gz GUOHNQSEASDROH-YFKPBYRVSA-N 0 0 153.185 1.364 10 30 ADEERN C#C[C@H](C)Oc1cc(Cl)ncn1 235553319 344754597 /nfs/dbraw/zinc/75/45/97/344754597.db2.gz WCEQHBFZBBKTTC-LURJTMIESA-N 0 0 182.610 1.531 10 30 ADEERN C#C[C@H](C)Oc1cc(C)nc(Cl)n1 235551279 344754617 /nfs/dbraw/zinc/75/46/17/344754617.db2.gz XSZIJTLTOFHNMO-ZETCQYMHSA-N 0 0 196.637 1.839 10 30 ADEERN C[C@H](S)C(=O)NCC1CCC1 235553747 344754630 /nfs/dbraw/zinc/75/46/30/344754630.db2.gz VZULJAHSDWIFCD-LURJTMIESA-N 0 0 173.281 1.221 10 30 ADEERN C[C@H](S)C(=O)NC1(C)CCCC1 235552530 344754659 /nfs/dbraw/zinc/75/46/59/344754659.db2.gz JLKJQWBURIFGCZ-ZETCQYMHSA-N 0 0 187.308 1.754 10 30 ADEERN C[C@H](S)C(=O)N[C@@H](C)C1CC1 235559099 344754760 /nfs/dbraw/zinc/75/47/60/344754760.db2.gz NLGHJXLKWDOJFP-WDSKDSINSA-N 0 0 173.281 1.219 10 30 ADEERN C#C[C@H](C)Nc1ncnc(N)c1Cl 235560911 344754767 /nfs/dbraw/zinc/75/47/67/344754767.db2.gz OYTTVUVVUPAWNC-YFKPBYRVSA-N 0 0 196.641 1.146 10 30 ADEERN C[C@H](S)C(=O)N[C@@H](C)C1CCC1 235559112 344754783 /nfs/dbraw/zinc/75/47/83/344754783.db2.gz WQFUAHMSMNWDKZ-BQBZGAKWSA-N 0 0 187.308 1.610 10 30 ADEERN C#CCN[C@@]1(C#N)CC(C)(C)C[C@@H]1C 235560626 344754789 /nfs/dbraw/zinc/75/47/89/344754789.db2.gz COGRYPOQVAVCLJ-CMPLNLGQSA-N 0 0 190.290 1.928 10 30 ADEERN C[C@H]1CC(C)(C)C[C@@]1(N)C#N 235559588 344754825 /nfs/dbraw/zinc/75/48/25/344754825.db2.gz AGAJKZPWBBQQSV-IONNQARKSA-N 0 0 152.241 1.664 10 30 ADEERN C[C@H](S)C(=O)N[C@@H]1CCC[C@@H]1C 235560357 344754840 /nfs/dbraw/zinc/75/48/40/344754840.db2.gz NVZDWYZBSFZBQV-BIIVOSGPSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@H](S)C(=O)N[C@H]1CC=CCC1 235560167 344754879 /nfs/dbraw/zinc/75/48/79/344754879.db2.gz ZMLOWBVTLOUIOP-YUMQZZPRSA-N 0 0 185.292 1.530 10 30 ADEERN C[C@H](S)C(=O)NCc1cccnc1 235558285 344754881 /nfs/dbraw/zinc/75/48/81/344754881.db2.gz KDFXZJUUNCYFQE-ZETCQYMHSA-N 0 0 196.275 1.016 10 30 ADEERN C#C[C@H](C)Nc1ccc(N)cn1 235559907 344754912 /nfs/dbraw/zinc/75/49/12/344754912.db2.gz RMAXRBRWSMVVEK-ZETCQYMHSA-N 0 0 161.208 1.097 10 30 ADEERN C[C@H](S)C(=O)N[C@@H]1CC1(C)C 235560078 344754952 /nfs/dbraw/zinc/75/49/52/344754952.db2.gz YRZAQCIEOKNCHQ-NTSWFWBYSA-N 0 0 173.281 1.219 10 30 ADEERN C#C[C@H](C)Oc1cc(N)ccn1 235559056 344754976 /nfs/dbraw/zinc/75/49/76/344754976.db2.gz KQQQDTUIUCMZGR-ZETCQYMHSA-N 0 0 162.192 1.064 10 30 ADEERN C#C[C@H](C)Oc1cc(F)ncn1 235557065 344755012 /nfs/dbraw/zinc/75/50/12/344755012.db2.gz WZVVMQZNGUFUJF-LURJTMIESA-N 0 0 166.155 1.016 10 30 ADEERN C[C@H](S)C(=O)N[C@H](C)C1CCC1 235560986 344755033 /nfs/dbraw/zinc/75/50/33/344755033.db2.gz WQFUAHMSMNWDKZ-RQJHMYQMSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@H](S)C(=O)N[C@H](C)C1CC1 235560981 344755035 /nfs/dbraw/zinc/75/50/35/344755035.db2.gz NLGHJXLKWDOJFP-RITPCOANSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@H](S)C(=O)NC[C@@H]1C[C@@H]1C 235556603 344755058 /nfs/dbraw/zinc/75/50/58/344755058.db2.gz RKJPHZBBVQAECG-ACZMJKKPSA-N 0 0 173.281 1.077 10 30 ADEERN Cc1ccc(NC[C@H](C)O)c(C#N)c1 235556768 344755069 /nfs/dbraw/zinc/75/50/69/344755069.db2.gz FGVNIMLFDBZFMG-VIFPVBQESA-N 0 0 190.246 1.659 10 30 ADEERN C#C[C@H](C)Nc1ncnc(Cl)c1N 235559690 344755107 /nfs/dbraw/zinc/75/51/07/344755107.db2.gz YBMIKZIHQOVSED-YFKPBYRVSA-N 0 0 196.641 1.146 10 30 ADEERN C[C@H](S)C(=O)NC[C@H]1C[C@@H]1C 235557377 344755109 /nfs/dbraw/zinc/75/51/09/344755109.db2.gz RKJPHZBBVQAECG-LYFYHCNISA-N 0 0 173.281 1.077 10 30 ADEERN Cc1ccc(NC(=O)[C@H](C)S)cn1 235564036 344755239 /nfs/dbraw/zinc/75/52/39/344755239.db2.gz CBTQVLFUTQGEBQ-ZETCQYMHSA-N 0 0 196.275 1.647 10 30 ADEERN C[C@H](S)C(=O)N[C@@H]1CC=CCC1 235562024 344755257 /nfs/dbraw/zinc/75/52/57/344755257.db2.gz ZMLOWBVTLOUIOP-JGVFFNPUSA-N 0 0 185.292 1.530 10 30 ADEERN C[C@H]1CC(C)(C)C[C@@]1(O)CC=O 235562661 344755270 /nfs/dbraw/zinc/75/52/70/344755270.db2.gz WKPXYIIFCRKISZ-WPRPVWTQSA-N 0 0 170.252 1.763 10 30 ADEERN C#C[C@H](C)Oc1ccc(C#N)cc1 235564410 344755275 /nfs/dbraw/zinc/75/52/75/344755275.db2.gz IHASUPMJCXVLII-VIFPVBQESA-N 0 0 171.199 1.959 10 30 ADEERN C[C@H](O)[C@H](C)OC1(C#N)CCCCC1 235563326 344755282 /nfs/dbraw/zinc/75/52/82/344755282.db2.gz QILUFCYGKMLSSV-UWVGGRQHSA-N 0 0 197.278 1.999 10 30 ADEERN C#C[C@H](C)Oc1ccc(C#N)nc1 235565805 344755289 /nfs/dbraw/zinc/75/52/89/344755289.db2.gz WVYLXVSKHMELFW-QMMMGPOBSA-N 0 0 172.187 1.354 10 30 ADEERN C[C@H](S)C(=O)N[C@H]1CC1(C)C 235561933 344755312 /nfs/dbraw/zinc/75/53/12/344755312.db2.gz YRZAQCIEOKNCHQ-WDSKDSINSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@H](S)C(=O)N[C@H]1CCC[C@@H]1C 235562251 344755327 /nfs/dbraw/zinc/75/53/27/344755327.db2.gz NVZDWYZBSFZBQV-FXQIFTODSA-N 0 0 187.308 1.610 10 30 ADEERN C#C[C@H](C)Oc1cccc(F)n1 235564862 344755336 /nfs/dbraw/zinc/75/53/36/344755336.db2.gz PGPQCQWENYQKLX-ZETCQYMHSA-N 0 0 165.167 1.621 10 30 ADEERN C#CCC(=O)N[C@@H]1CC[C@H](C)C1 235565271 344755350 /nfs/dbraw/zinc/75/53/50/344755350.db2.gz PJQLHLSQNCILTJ-DTWKUNHWSA-N 0 0 165.236 1.315 10 30 ADEERN C[C@H]1CC[C@@H](NC(=O)CCS)C1 235565710 344755369 /nfs/dbraw/zinc/75/53/69/344755369.db2.gz VCGYJAOFWRHQKM-JGVFFNPUSA-N 0 0 187.308 1.611 10 30 ADEERN Cc1ncccc1NC(=O)[C@H](C)S 235564875 344755416 /nfs/dbraw/zinc/75/54/16/344755416.db2.gz QYHOGVMIPZWOGB-ZETCQYMHSA-N 0 0 196.275 1.647 10 30 ADEERN C[C@H](S)C(=O)OC1CCOCC1 235565389 344755418 /nfs/dbraw/zinc/75/54/18/344755418.db2.gz YSJWEIWYCNFXKQ-LURJTMIESA-N 0 0 190.264 1.027 10 30 ADEERN Cc1ccncc1NC(=O)[C@H](C)S 235564938 344755422 /nfs/dbraw/zinc/75/54/22/344755422.db2.gz IIPWIBQEOSJLOP-ZETCQYMHSA-N 0 0 196.275 1.647 10 30 ADEERN C#C[C@H](C)Oc1cccc(N)n1 235565570 344755428 /nfs/dbraw/zinc/75/54/28/344755428.db2.gz VOOZFMKKIGGXLL-ZETCQYMHSA-N 0 0 162.192 1.064 10 30 ADEERN C[C@H](S)C(=O)OC1CCC1 235565346 344755477 /nfs/dbraw/zinc/75/54/77/344755477.db2.gz NOBHDHJSXUOOSU-YFKPBYRVSA-N 0 0 160.238 1.400 10 30 ADEERN C=C[C@H](C)Nc1nc(Cl)ncc1N 235562587 344755494 /nfs/dbraw/zinc/75/54/94/344755494.db2.gz KGXUXVHJLMYCGR-YFKPBYRVSA-N 0 0 198.657 1.699 10 30 ADEERN C=CCC1([C@H](C)O)CC1 235567784 344755743 /nfs/dbraw/zinc/75/57/43/344755743.db2.gz POXZKUQVVNCSIG-ZETCQYMHSA-N 0 0 126.199 1.724 10 30 ADEERN C#CCC1([C@H](C)O)CC1 235567713 344755812 /nfs/dbraw/zinc/75/58/12/344755812.db2.gz DFEXLRBNMWCBMW-ZETCQYMHSA-N 0 0 124.183 1.171 10 30 ADEERN C#C[C@H](C)Oc1ccc(C(C)=O)nc1 235566857 344755905 /nfs/dbraw/zinc/75/59/05/344755905.db2.gz CGFXFKBOTOCRFB-QMMMGPOBSA-N 0 0 189.214 1.685 10 30 ADEERN C#C[C@H](C)Oc1ccc(C(C)=O)cn1 235566835 344755934 /nfs/dbraw/zinc/75/59/34/344755934.db2.gz MQMAGYIGZXBGRY-QMMMGPOBSA-N 0 0 189.214 1.685 10 30 ADEERN C#C[C@H](C)Oc1cccnc1C#N 235575384 344756205 /nfs/dbraw/zinc/75/62/05/344756205.db2.gz PPLKBKLSVOLGRT-QMMMGPOBSA-N 0 0 172.187 1.354 10 30 ADEERN C#C[C@H](C)Oc1ccc(C=O)cc1C#N 235572718 344756267 /nfs/dbraw/zinc/75/62/67/344756267.db2.gz RWYNLVHLPACVBJ-VIFPVBQESA-N 0 0 199.209 1.771 10 30 ADEERN C[C@H]1CCC[C@@]1(C#N)OCCO 235572130 344756271 /nfs/dbraw/zinc/75/62/71/344756271.db2.gz ZOSDTSHWHPDXQX-IUCAKERBSA-N 0 0 169.224 1.078 10 30 ADEERN C[C@H](O)[C@H](C)SC1=CC(=O)CC1 235575853 344756347 /nfs/dbraw/zinc/75/63/47/344756347.db2.gz XDVOQJQANINCKO-BQBZGAKWSA-N 0 0 186.276 1.736 10 30 ADEERN C#CCC(=O)N[C@H]1CC[C@H](C)C1 235579337 344756985 /nfs/dbraw/zinc/75/69/85/344756985.db2.gz PJQLHLSQNCILTJ-IUCAKERBSA-N 0 0 165.236 1.315 10 30 ADEERN C[C@H]1CC[C@H](NC(=O)CCS)C1 235580049 344757114 /nfs/dbraw/zinc/75/71/14/344757114.db2.gz VCGYJAOFWRHQKM-YUMQZZPRSA-N 0 0 187.308 1.611 10 30 ADEERN C[C@H]1C[C@@H]1Nc1snc(N)c1C#N 235582685 344757561 /nfs/dbraw/zinc/75/75/61/344757561.db2.gz PPXLVGKOPJGVIZ-NJGYIYPDSA-N 0 0 194.263 1.417 10 30 ADEERN C[C@H]1CCN(C(=O)CCS)C1 235582360 344757603 /nfs/dbraw/zinc/75/76/03/344757603.db2.gz YGWFDDLRHIBLEE-ZETCQYMHSA-N 0 0 173.281 1.175 10 30 ADEERN C[C@H]1CCN(C(=O)[C@@H](C)S)C1 235590761 344757834 /nfs/dbraw/zinc/75/78/34/344757834.db2.gz BKMUADPFXVORTK-NKWVEPMBSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@H]1CCN(C(=O)[C@H](C)S)C1 235591707 344758005 /nfs/dbraw/zinc/75/80/05/344758005.db2.gz BKMUADPFXVORTK-BQBZGAKWSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@H]1CCCN(C(=O)[C@H](C)S)C1 235592887 344758059 /nfs/dbraw/zinc/75/80/59/344758059.db2.gz SSWPQVBNHSKDDD-YUMQZZPRSA-N 0 0 187.308 1.563 10 30 ADEERN C[C@H]1CCCN(C(=O)[C@@H](C)S)C1 235592132 344758072 /nfs/dbraw/zinc/75/80/72/344758072.db2.gz SSWPQVBNHSKDDD-JGVFFNPUSA-N 0 0 187.308 1.563 10 30 ADEERN C[C@H]1C[C@H]1Nc1snc(N)c1C#N 235596901 344758603 /nfs/dbraw/zinc/75/86/03/344758603.db2.gz PPXLVGKOPJGVIZ-UJURSFKZSA-N 0 0 194.263 1.417 10 30 ADEERN C[C@H]1CC(C)(C)C[C@]1(N)C#N 235603727 344758781 /nfs/dbraw/zinc/75/87/81/344758781.db2.gz AGAJKZPWBBQQSV-CBAPKCEASA-N 0 0 152.241 1.664 10 30 ADEERN C[C@H]1OCC[C@@H]1CNC1=CC(=O)CC1 235602966 344758885 /nfs/dbraw/zinc/75/88/85/344758885.db2.gz UDFOPHXCMVKWSG-RKDXNWHRSA-N 0 0 195.262 1.248 10 30 ADEERN C#CCN[C@]1(C#N)CC(C)(C)C[C@@H]1C 235605879 344759290 /nfs/dbraw/zinc/75/92/90/344759290.db2.gz COGRYPOQVAVCLJ-JQWIXIFHSA-N 0 0 190.290 1.928 10 30 ADEERN C[C@H]1CC(C)(C)C[C@]1(O)CC=O 235609693 344759597 /nfs/dbraw/zinc/75/95/97/344759597.db2.gz WKPXYIIFCRKISZ-WCBMZHEXSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@H]1SCC[C@@]1(C#N)N(C)C 235617627 344759618 /nfs/dbraw/zinc/75/96/18/344759618.db2.gz RWKBREFQPWTBPW-SFYZADRCSA-N 0 0 170.281 1.336 10 30 ADEERN C[C@H]1C[C@H](N[C@H](C)C#N)CCO1 235619319 344759631 /nfs/dbraw/zinc/75/96/31/344759631.db2.gz JYACTQVWKGSGDR-HRDYMLBCSA-N 0 0 168.240 1.056 10 30 ADEERN C[C@H]1SCC[C@@]1(C#N)N1CCCC1 235617648 344759840 /nfs/dbraw/zinc/75/98/40/344759840.db2.gz JTNLLXIFHITZRY-ZJUUUORDSA-N 0 0 196.319 1.870 10 30 ADEERN C[C@H]1OCC[C@@H]1SCC=O 235622414 344760241 /nfs/dbraw/zinc/76/02/41/344760241.db2.gz KCMMAMQZQQOQEA-RQJHMYQMSA-N 0 0 160.238 1.096 10 30 ADEERN C[C@H]1OCC[C@@H]1SC[C@@H]1CO1 235634109 344760631 /nfs/dbraw/zinc/76/06/31/344760631.db2.gz FHMKZEBLHJRCTH-CSMHCCOUSA-N 0 0 174.265 1.296 10 30 ADEERN C[C@H]1SCC[C@]1(C#N)NC1CC1 235628591 344760636 /nfs/dbraw/zinc/76/06/36/344760636.db2.gz SNTPMKSXRCAUGQ-VXNVDRBHSA-N 0 0 182.292 1.526 10 30 ADEERN C[C@H]1OCC[C@@H]1SCCS 235629788 344760725 /nfs/dbraw/zinc/76/07/25/344760725.db2.gz JLWQXOWGTKCFPI-RQJHMYQMSA-N 0 0 178.322 1.827 10 30 ADEERN C[C@H]1OCC[C@H]1SCC=O 235639151 344760941 /nfs/dbraw/zinc/76/09/41/344760941.db2.gz KCMMAMQZQQOQEA-RNFRBKRXSA-N 0 0 160.238 1.096 10 30 ADEERN C[C@H]1OCC[C@H]1SCCS 235644490 344761002 /nfs/dbraw/zinc/76/10/02/344761002.db2.gz JLWQXOWGTKCFPI-RNFRBKRXSA-N 0 0 178.322 1.827 10 30 ADEERN N#Cc1csc(F)n1 238589210 344814625 /nfs/dbraw/zinc/81/46/25/344814625.db2.gz UCYFEKQSRYIBFE-UHFFFAOYSA-N 0 0 128.131 1.154 10 30 ADEERN C[C@H]1OCC[C@H]1SC[C@@H]1CO1 235647890 344761589 /nfs/dbraw/zinc/76/15/89/344761589.db2.gz FHMKZEBLHJRCTH-GJMOJQLCSA-N 0 0 174.265 1.296 10 30 ADEERN C[C@H]1SCC[C@]1(C#N)N1CCCC1 235662568 344762117 /nfs/dbraw/zinc/76/21/17/344762117.db2.gz JTNLLXIFHITZRY-NXEZZACHSA-N 0 0 196.319 1.870 10 30 ADEERN C[C@H]1SCC[C@@]1(C#N)NC1CC1 235671945 344762660 /nfs/dbraw/zinc/76/26/60/344762660.db2.gz SNTPMKSXRCAUGQ-APPZFPTMSA-N 0 0 182.292 1.526 10 30 ADEERN C=CCN[C@]1(C#N)CCS[C@@H]1C 235672633 344762834 /nfs/dbraw/zinc/76/28/34/344762834.db2.gz DSOZDCQMHYEHEQ-BDAKNGLRSA-N 0 0 182.292 1.550 10 30 ADEERN C[C@H]1C[C@@H](NC2=CC(=O)CC2)CCO1 235692199 344763300 /nfs/dbraw/zinc/76/33/00/344763300.db2.gz UTMCYTLGUWRHBW-WPRPVWTQSA-N 0 0 195.262 1.390 10 30 ADEERN C#C[C@](C)(O)c1cccc(F)c1F 235707434 344763883 /nfs/dbraw/zinc/76/38/83/344763883.db2.gz YNKVREFRBFEOHD-JTQLQIEISA-N 0 0 182.169 1.806 10 30 ADEERN C[C@](O)(C=O)C1=CCCCCC1 235715579 344764345 /nfs/dbraw/zinc/76/43/45/344764345.db2.gz GTDSTBLEZAKRJG-JTQLQIEISA-N 0 0 168.236 1.827 10 30 ADEERN C[C@](O)(C=O)C1=CCCCC1 235715557 344764378 /nfs/dbraw/zinc/76/43/78/344764378.db2.gz JOFIBFOBLOMULP-VIFPVBQESA-N 0 0 154.209 1.437 10 30 ADEERN C[S@@](=O)Cc1cc(F)ccc1C#N 235723897 344764418 /nfs/dbraw/zinc/76/44/18/344764418.db2.gz YVRIEXKSZQIZCZ-CYBMUJFWSA-N 0 0 197.234 1.576 10 30 ADEERN C[C@](O)(CC=O)C1=CCCCC1 235721330 344764456 /nfs/dbraw/zinc/76/44/56/344764456.db2.gz KTZOVTVIJIUZAF-JTQLQIEISA-N 0 0 168.236 1.827 10 30 ADEERN C[S@@](=O)Cc1ccc(F)c(C#N)c1 235724113 344764540 /nfs/dbraw/zinc/76/45/40/344764540.db2.gz FSRBLHKDMADRHW-CYBMUJFWSA-N 0 0 197.234 1.576 10 30 ADEERN C#CCC[C@](C)(O)c1cccnc1 235722555 344764546 /nfs/dbraw/zinc/76/45/46/344764546.db2.gz LLEGBMICKDGJPJ-NSHDSACASA-N 0 0 175.231 1.703 10 30 ADEERN C#CCN[C@@](C)(C#N)C(F)(F)F 235735866 344764673 /nfs/dbraw/zinc/76/46/73/344764673.db2.gz JCQQIJATNOAHIZ-LURJTMIESA-N 0 0 176.141 1.054 10 30 ADEERN C[S@](=O)Cc1ccc(F)c(C#N)c1 235725564 344764782 /nfs/dbraw/zinc/76/47/82/344764782.db2.gz FSRBLHKDMADRHW-ZDUSSCGKSA-N 0 0 197.234 1.576 10 30 ADEERN C[S@](=O)Cc1cc(F)ccc1C#N 235725411 344764809 /nfs/dbraw/zinc/76/48/09/344764809.db2.gz YVRIEXKSZQIZCZ-ZDUSSCGKSA-N 0 0 197.234 1.576 10 30 ADEERN C=CC(=O)c1ccnc(C)c1 235739633 344764867 /nfs/dbraw/zinc/76/48/67/344764867.db2.gz WRTCHQXZOIQEJL-UHFFFAOYSA-N 0 0 147.177 1.759 10 30 ADEERN C[C@H]1C[C@H](NC2=CC(=O)CC2)CCO1 235733271 344764893 /nfs/dbraw/zinc/76/48/93/344764893.db2.gz UTMCYTLGUWRHBW-WCBMZHEXSA-N 0 0 195.262 1.390 10 30 ADEERN C#CC(=O)c1ccnc(C)c1 235737254 344764988 /nfs/dbraw/zinc/76/49/88/344764988.db2.gz HFPPJBGQKCELBT-UHFFFAOYSA-N 0 0 145.161 1.206 10 30 ADEERN C[C@]1(CSc2ncc[nH]2)CO1 235742914 344765241 /nfs/dbraw/zinc/76/52/41/344765241.db2.gz GCGJWFLWAPJBAM-SSDOTTSWSA-N 0 0 170.237 1.291 10 30 ADEERN C#CCC(=O)c1ccnc(C)c1 235739827 344765244 /nfs/dbraw/zinc/76/52/44/344765244.db2.gz WYGCVFNAONVSPW-UHFFFAOYSA-N 0 0 159.188 1.596 10 30 ADEERN Cc1ccc(C/C(N)=N/O)c(Cl)c1 235748650 344765277 /nfs/dbraw/zinc/76/52/77/344765277.db2.gz ABBGJSADALYAEZ-UHFFFAOYSA-N 0 0 198.653 1.937 10 30 ADEERN Cc1ccc(C#N)c(=O)n1CC(F)F 235750044 344765308 /nfs/dbraw/zinc/76/53/08/344765308.db2.gz TULJTDITWDSLSV-UHFFFAOYSA-N 0 0 198.172 1.294 10 30 ADEERN C#CCCn1c(C)ccc(C#N)c1=O 235750330 344765310 /nfs/dbraw/zinc/76/53/10/344765310.db2.gz TXHKLDRODBFGDQ-UHFFFAOYSA-N 0 0 186.214 1.052 10 30 ADEERN C=CCNc1snc(N)c1C 235750295 344765314 /nfs/dbraw/zinc/76/53/14/344765314.db2.gz IKTFCHQORLAAMM-UHFFFAOYSA-N 0 0 169.253 1.632 10 30 ADEERN C[C@]1(CSc2ncco2)CO1 235742945 344765366 /nfs/dbraw/zinc/76/53/66/344765366.db2.gz NMNNQFYWXVTGSL-SSDOTTSWSA-N 0 0 171.221 1.556 10 30 ADEERN Cc1cc(C)c(C#CCO)c(F)c1 235742170 344765368 /nfs/dbraw/zinc/76/53/68/344765368.db2.gz ORMVATBFDCYWLO-UHFFFAOYSA-N 0 0 178.206 1.786 10 30 ADEERN C#C[C@@H](NN)c1ccc(Cl)cc1C 235760920 344765512 /nfs/dbraw/zinc/76/55/12/344765512.db2.gz ORBONUTYDPYTJI-SNVBAGLBSA-N 0 0 194.665 1.786 10 30 ADEERN C#CCCOc1nc(C)ccc1C#N 235760013 344765584 /nfs/dbraw/zinc/76/55/84/344765584.db2.gz RGOYLGNQOKHZHA-UHFFFAOYSA-N 0 0 186.214 1.664 10 30 ADEERN Cc1ccc(F)c([C@H](O)CC=O)c1 235767727 344766004 /nfs/dbraw/zinc/76/60/04/344766004.db2.gz UKQLVDWFMLREJD-SNVBAGLBSA-N 0 0 182.194 1.757 10 30 ADEERN C=CC(=O)c1c(C)ccnc1N 235775816 344766021 /nfs/dbraw/zinc/76/60/21/344766021.db2.gz PMWMCXGFOUWOBU-UHFFFAOYSA-N 0 0 162.192 1.341 10 30 ADEERN C#CCNc1cccc(C)c1C#N 235780936 344766336 /nfs/dbraw/zinc/76/63/36/344766336.db2.gz TWPMZUBDRMCRNF-UHFFFAOYSA-N 0 0 170.215 1.912 10 30 ADEERN Cc1cccc(NCCO)c1C#N 235785645 344766371 /nfs/dbraw/zinc/76/63/71/344766371.db2.gz SVYFTSFZLDAGCW-UHFFFAOYSA-N 0 0 176.219 1.271 10 30 ADEERN Cc1ccc(NC(=O)CCS)cn1 235786930 344766383 /nfs/dbraw/zinc/76/63/83/344766383.db2.gz GFJAHMKUCDAQKH-UHFFFAOYSA-N 0 0 196.275 1.648 10 30 ADEERN Cc1cccc(NCC#N)c1C#N 235781040 344766396 /nfs/dbraw/zinc/76/63/96/344766396.db2.gz VMLYZZUDAMHAQY-UHFFFAOYSA-N 0 0 171.203 1.802 10 30 ADEERN C=CCOc1ncc(N)cc1C 235783786 344766482 /nfs/dbraw/zinc/76/64/82/344766482.db2.gz WCWIINMLZLPLNC-UHFFFAOYSA-N 0 0 164.208 1.537 10 30 ADEERN Cc1ccncc1NC(=O)CCS 235781725 344766487 /nfs/dbraw/zinc/76/64/87/344766487.db2.gz QLGALPWFKJYMPQ-UHFFFAOYSA-N 0 0 196.275 1.648 10 30 ADEERN C#CCCC(=O)Nc1n[nH]cc1C 235793181 344766611 /nfs/dbraw/zinc/76/66/11/344766611.db2.gz LLZMRNXBGOIQCM-UHFFFAOYSA-N 0 0 177.207 1.070 10 30 ADEERN C#CCCOc1nccc(C)c1C#N 235793047 344766614 /nfs/dbraw/zinc/76/66/14/344766614.db2.gz CXDQJIVRANEDFB-UHFFFAOYSA-N 0 0 186.214 1.664 10 30 ADEERN Cc1cc(C)c(OCC#N)cc1N 235787670 344766701 /nfs/dbraw/zinc/76/67/01/344766701.db2.gz FLDVDAYRSSYYEQ-UHFFFAOYSA-N 0 0 176.219 1.788 10 30 ADEERN Cc1ccc(SCCO)c(C#N)c1 235791231 344766811 /nfs/dbraw/zinc/76/68/11/344766811.db2.gz PNOCFLZLCZBXGK-UHFFFAOYSA-N 0 0 193.271 1.951 10 30 ADEERN C#CCOc1cc(N)c(C)cc1C 235787637 344766812 /nfs/dbraw/zinc/76/68/12/344766812.db2.gz CFBZRYDFJVEBBR-UHFFFAOYSA-N 0 0 175.231 1.898 10 30 ADEERN C=C(Cl)CNc1nc(C)no1 235804490 344766978 /nfs/dbraw/zinc/76/69/78/344766978.db2.gz QCCKROQMYXWNPO-UHFFFAOYSA-N 0 0 173.603 1.542 10 30 ADEERN C#C[C@H](NN)c1ccc(C)cc1Cl 235803503 344766996 /nfs/dbraw/zinc/76/69/96/344766996.db2.gz YMZCXAIXYYJAIC-JTQLQIEISA-N 0 0 194.665 1.786 10 30 ADEERN Cc1nc(SCC=O)oc1C 235801698 344767007 /nfs/dbraw/zinc/76/70/07/344767007.db2.gz AKZRVWZGBMPLKF-UHFFFAOYSA-N 0 0 171.221 1.582 10 30 ADEERN Cc1noc(CCCC#N)n1 235800698 344767094 /nfs/dbraw/zinc/76/70/94/344767094.db2.gz AYHDZOUAJAEABG-UHFFFAOYSA-N 0 0 151.169 1.224 10 30 ADEERN Cc1ncccc1NC(=O)CCS 235799154 344767101 /nfs/dbraw/zinc/76/71/01/344767101.db2.gz WLHREBVYZAVJJU-UHFFFAOYSA-N 0 0 196.275 1.648 10 30 ADEERN C=CCCNc1nc(C)no1 235804686 344767117 /nfs/dbraw/zinc/76/71/17/344767117.db2.gz WLZQQSYQATUAKR-UHFFFAOYSA-N 0 0 153.185 1.366 10 30 ADEERN C#CCCC(=O)Nc1n[nH]c(C)c1C 235802117 344767144 /nfs/dbraw/zinc/76/71/44/344767144.db2.gz HZAFRVAZSKPAOR-UHFFFAOYSA-N 0 0 191.234 1.378 10 30 ADEERN C#CCCOc1c(C#N)c(C)nn1C 235801045 344767192 /nfs/dbraw/zinc/76/71/92/344767192.db2.gz GGHRIAUSBLXUSG-UHFFFAOYSA-N 0 0 189.218 1.002 10 30 ADEERN Cc1cc(C)c([C@@H](O)C=O)c(F)c1 235798225 344767200 /nfs/dbraw/zinc/76/72/00/344767200.db2.gz CFAOMNVLPGEHGZ-VIFPVBQESA-N 0 0 182.194 1.675 10 30 ADEERN C=C(CS)Cn1ncc(C)cc1=O 235800179 344767201 /nfs/dbraw/zinc/76/72/01/344767201.db2.gz PWKKCSPVCYCLQZ-UHFFFAOYSA-N 0 0 196.275 1.038 10 30 ADEERN Cc1cc(C)c([C@H](O)C=O)c(F)c1 235803525 344767211 /nfs/dbraw/zinc/76/72/11/344767211.db2.gz CFAOMNVLPGEHGZ-SECBINFHSA-N 0 0 182.194 1.675 10 30 ADEERN C=C(Cl)CNc1cc(C)cnn1 235808433 344767276 /nfs/dbraw/zinc/76/72/76/344767276.db2.gz FNOJIJLJQXGOMN-UHFFFAOYSA-N 0 0 183.642 1.949 10 30 ADEERN C#CCNCc1ncc(C)s1 235807588 344767319 /nfs/dbraw/zinc/76/73/19/344767319.db2.gz YGAAMBYPBNVXMM-UHFFFAOYSA-N 0 0 166.249 1.174 10 30 ADEERN C#CCCNc1cc(C)cnn1 235808568 344767330 /nfs/dbraw/zinc/76/73/30/344767330.db2.gz HPUZWWVEDJXMRC-UHFFFAOYSA-N 0 0 161.208 1.220 10 30 ADEERN C=CCNc1cc(C)cnn1 235808549 344767416 /nfs/dbraw/zinc/76/74/16/344767416.db2.gz HRACXKMMBYQZAP-UHFFFAOYSA-N 0 0 149.197 1.383 10 30 ADEERN C#CC(=O)Nc1c(C)ccnc1Cl 235808086 344767450 /nfs/dbraw/zinc/76/74/50/344767450.db2.gz ZPZHLKXLMVWYNE-UHFFFAOYSA-N 0 0 194.621 1.615 10 30 ADEERN C=CCCNc1cc(C)cnn1 235808652 344767495 /nfs/dbraw/zinc/76/74/95/344767495.db2.gz XRWGXHTUQKMEDP-UHFFFAOYSA-N 0 0 163.224 1.773 10 30 ADEERN Cc1cnnc(N=[N+]=[N-])c1 235807935 344767522 /nfs/dbraw/zinc/76/75/22/344767522.db2.gz WAQSDFICBLSZIK-UHFFFAOYSA-N 0 0 135.130 1.727 10 30 ADEERN C#CC(C)(C)Nc1cc(C)cnn1 235807955 344767543 /nfs/dbraw/zinc/76/75/43/344767543.db2.gz BFPLORVJSMYSTN-UHFFFAOYSA-N 0 0 175.235 1.609 10 30 ADEERN C#CC(=O)Nc1cc(C)cnc1Cl 235810163 344767545 /nfs/dbraw/zinc/76/75/45/344767545.db2.gz SBVXSMIWDCZQSR-UHFFFAOYSA-N 0 0 194.621 1.615 10 30 ADEERN Cc1cnn(C/C=C/CS)c(=O)c1 235807418 344767555 /nfs/dbraw/zinc/76/75/55/344767555.db2.gz HOLCMRQVOPTRLQ-NSCUHMNNSA-N 0 0 196.275 1.038 10 30 ADEERN C#CCCC(=O)Nc1c(C)n[nH]c1C 235816395 344767667 /nfs/dbraw/zinc/76/76/67/344767667.db2.gz QSTKOCHETAYGKM-UHFFFAOYSA-N 0 0 191.234 1.378 10 30 ADEERN Cc1ncc(C(=O)C(C#N)C#N)s1 235814356 344767695 /nfs/dbraw/zinc/76/76/95/344767695.db2.gz RBSQUUURCLPLBS-UHFFFAOYSA-N 0 0 191.215 1.298 10 30 ADEERN Cc1occc1SCC=O 235812711 344767758 /nfs/dbraw/zinc/76/77/58/344767758.db2.gz STXMMGXOFDLQNG-UHFFFAOYSA-N 0 0 156.206 1.879 10 30 ADEERN C#C[C@@H](NN)c1c(C)cccc1C 235817727 344767776 /nfs/dbraw/zinc/76/77/76/344767776.db2.gz DRQAWQDUZIZNFA-SNVBAGLBSA-N 0 0 174.247 1.441 10 30 ADEERN C#CC(=O)c1cnc(C)s1 235814326 344767815 /nfs/dbraw/zinc/76/78/15/344767815.db2.gz OCESAMFTLRVXSL-UHFFFAOYSA-N 0 0 151.190 1.267 10 30 ADEERN C#C[C@@H](NN)c1ccc(C)cc1Cl 235816741 344767824 /nfs/dbraw/zinc/76/78/24/344767824.db2.gz YMZCXAIXYYJAIC-SNVBAGLBSA-N 0 0 194.665 1.786 10 30 ADEERN Cc1coc(SCC=O)n1 235815074 344767827 /nfs/dbraw/zinc/76/78/27/344767827.db2.gz WGBBUSICCIZZTM-UHFFFAOYSA-N 0 0 157.194 1.274 10 30 ADEERN Cc1nccnc1C(=O)C=CO 235813737 344767857 /nfs/dbraw/zinc/76/78/57/344767857.db2.gz LNTRWLRGUFBJPK-GORDUTHDSA-N 0 0 164.164 1.039 10 30 ADEERN C=C=CC(=O)c1sc(C)nc1C 235825920 344767979 /nfs/dbraw/zinc/76/79/79/344767979.db2.gz AIVMDRNELSSRTG-UHFFFAOYSA-N 0 0 179.244 1.966 10 30 ADEERN Cc1nc(C)c(C#CC#N)s1 235825599 344767996 /nfs/dbraw/zinc/76/79/96/344767996.db2.gz BJNYTMUKHODILM-UHFFFAOYSA-N 0 0 162.217 1.635 10 30 ADEERN C#CC(=O)c1sc(C)nc1C 235825795 344768163 /nfs/dbraw/zinc/76/81/63/344768163.db2.gz FBFYLGKQIWOUNI-UHFFFAOYSA-N 0 0 165.217 1.576 10 30 ADEERN Cc1nc(C(=O)C(C#N)C#N)cs1 235822596 344768174 /nfs/dbraw/zinc/76/81/74/344768174.db2.gz UNUWMQYAEPHBNL-UHFFFAOYSA-N 0 0 191.215 1.298 10 30 ADEERN Cc1nc([N+](=O)[O-])c(N=[N+]=[N-])n1C 235826906 344768177 /nfs/dbraw/zinc/76/81/77/344768177.db2.gz QQVWKGDNSXBQBO-UHFFFAOYSA-N 0 0 182.143 1.579 10 30 ADEERN C=CC(=O)c1cc(C)cnc1N 235820538 344768199 /nfs/dbraw/zinc/76/81/99/344768199.db2.gz RNLYBJJNEZGSOX-UHFFFAOYSA-N 0 0 162.192 1.341 10 30 ADEERN C=C[C@H](NN)c1cnc(C)s1 235838003 344768387 /nfs/dbraw/zinc/76/83/87/344768387.db2.gz SZBCUGDTMCIRHM-LURJTMIESA-N 0 0 169.253 1.142 10 30 ADEERN Cc1cc(C(=O)C2=CCCO2)ccn1 235837564 344768465 /nfs/dbraw/zinc/76/84/65/344768465.db2.gz KYYGDPQUFQCGBP-UHFFFAOYSA-N 0 0 189.214 1.877 10 30 ADEERN C=C[C@H](O)c1cnc(C)s1 235838142 344768749 /nfs/dbraw/zinc/76/87/49/344768749.db2.gz APGXPKSKHCGNAA-LURJTMIESA-N 0 0 155.222 1.671 10 30 ADEERN C#Cc1[nH]c(=S)oc1C 235850365 344768834 /nfs/dbraw/zinc/76/88/34/344768834.db2.gz MHDDTIIWPXONPB-UHFFFAOYSA-N 0 0 139.179 1.253 10 30 ADEERN C=C[C@@H](O)c1cnc(C)s1 235839612 344768838 /nfs/dbraw/zinc/76/88/38/344768838.db2.gz APGXPKSKHCGNAA-ZCFIWIBFSA-N 0 0 155.222 1.671 10 30 ADEERN C#CC(=O)Nc1nc(C)cc(Cl)n1 235841990 344768842 /nfs/dbraw/zinc/76/88/42/344768842.db2.gz VVEDEBQCVNYDFF-UHFFFAOYSA-N 0 0 195.609 1.010 10 30 ADEERN C#C[C@@H](N)c1cnc(C)s1 235839015 344768865 /nfs/dbraw/zinc/76/88/65/344768865.db2.gz OZQYWNQVVJTLKE-ZCFIWIBFSA-N 0 0 152.222 1.085 10 30 ADEERN Cc1ncnc(N=[N+]=[N-])c1F 235848542 344768872 /nfs/dbraw/zinc/76/88/72/344768872.db2.gz QHXVTDHNMBLEQZ-UHFFFAOYSA-N 0 0 153.120 1.866 10 30 ADEERN Cc1cc(F)c(N)c(C#N)c1F 235868768 344769199 /nfs/dbraw/zinc/76/91/99/344769199.db2.gz AHMWIQRRDOKXBV-UHFFFAOYSA-N 0 0 168.146 1.727 10 30 ADEERN Cc1coc(SC[C@@H]2CO2)n1 235935474 344770000 /nfs/dbraw/zinc/77/00/00/344770000.db2.gz PBJOFLRELSXJMX-LURJTMIESA-N 0 0 171.221 1.474 10 30 ADEERN Cc1ncc(C(=O)C2=CCCO2)s1 235963907 344770887 /nfs/dbraw/zinc/77/08/87/344770887.db2.gz JPMSIDHEHMCBLM-UHFFFAOYSA-N 0 0 195.243 1.938 10 30 ADEERN Cc1noc([C@@H]2[C@H](C#N)C2(C)C)n1 235968516 344771148 /nfs/dbraw/zinc/77/11/48/344771148.db2.gz KHDJIKGYHAZQPP-BQBZGAKWSA-N 0 0 177.207 1.641 10 30 ADEERN Cc1noc([C@H]2[C@H](C#N)C2(C)C)n1 235968763 344771171 /nfs/dbraw/zinc/77/11/71/344771171.db2.gz KHDJIKGYHAZQPP-NKWVEPMBSA-N 0 0 177.207 1.641 10 30 ADEERN C#CCNc1nccc(C#N)c1Cl 236031296 344771388 /nfs/dbraw/zinc/77/13/88/344771388.db2.gz LBYKCLSSGNKPPY-UHFFFAOYSA-N 0 0 191.621 1.652 10 30 ADEERN C#CCCOc1nsnc1Cl 236035089 344771425 /nfs/dbraw/zinc/77/14/25/344771425.db2.gz BGWFRHAJQPCZHT-UHFFFAOYSA-N 0 0 188.639 1.594 10 30 ADEERN C#CC(=O)c1ccoc1Cl 236035433 344771449 /nfs/dbraw/zinc/77/14/49/344771449.db2.gz DUZSUFHXVMRUBF-UHFFFAOYSA-N 0 0 154.552 1.749 10 30 ADEERN C=C(Cl)Cn1cnc(C=O)c1 236022711 344771452 /nfs/dbraw/zinc/77/14/52/344771452.db2.gz VKILTSVNFDKWJA-UHFFFAOYSA-N 0 0 170.599 1.448 10 30 ADEERN C#CC(=O)c1ncccc1Cl 236036252 344771722 /nfs/dbraw/zinc/77/17/22/344771722.db2.gz YOBNDPSCPTUJCV-UHFFFAOYSA-N 0 0 165.579 1.551 10 30 ADEERN N#CC#Cc1ccc(Cl)o1 236038576 344771738 /nfs/dbraw/zinc/77/17/38/344771738.db2.gz MYCDMFAZVZZVFP-UHFFFAOYSA-N 0 0 151.552 1.808 10 30 ADEERN C#CCC(=O)Nc1cccc(Cl)n1 236051777 344771751 /nfs/dbraw/zinc/77/17/51/344771751.db2.gz HPKNXPIXXLOPLO-UHFFFAOYSA-N 0 0 194.621 1.697 10 30 ADEERN C#CCC(=O)Nc1nccc(Cl)n1 236043098 344771753 /nfs/dbraw/zinc/77/17/53/344771753.db2.gz NPELLSUIVOPQQA-UHFFFAOYSA-N 0 0 195.609 1.092 10 30 ADEERN C#CC(=O)Nc1ccnc(Cl)c1 236052825 344771769 /nfs/dbraw/zinc/77/17/69/344771769.db2.gz VSOGJSIWPJRNOO-UHFFFAOYSA-N 0 0 180.594 1.307 10 30 ADEERN C=C=CC(=O)c1ncccc1Cl 236036414 344771814 /nfs/dbraw/zinc/77/18/14/344771814.db2.gz RGPFZCQVPBVQNM-UHFFFAOYSA-N 0 0 179.606 1.941 10 30 ADEERN C#CCC(=O)Nc1cc(Cl)ccn1 236043081 344771818 /nfs/dbraw/zinc/77/18/18/344771818.db2.gz SQAJJEGQHIVADY-UHFFFAOYSA-N 0 0 194.621 1.697 10 30 ADEERN C#CCC(=O)Nc1ccnc(Cl)c1 236052960 344771855 /nfs/dbraw/zinc/77/18/55/344771855.db2.gz PCZWWHLJNUUOMZ-UHFFFAOYSA-N 0 0 194.621 1.697 10 30 ADEERN C#CCC(=O)Nc1cccnc1Cl 236057783 344772069 /nfs/dbraw/zinc/77/20/69/344772069.db2.gz HEGKUYYETCRDMI-UHFFFAOYSA-N 0 0 194.621 1.697 10 30 ADEERN C#CCC(=O)Nc1ccc(Cl)nn1 236054500 344772081 /nfs/dbraw/zinc/77/20/81/344772081.db2.gz FTRIGGKKKBLNFW-UHFFFAOYSA-N 0 0 195.609 1.092 10 30 ADEERN C#CCC(=O)Nc1ccnc(Cl)n1 236055235 344772105 /nfs/dbraw/zinc/77/21/05/344772105.db2.gz JQZFNQVQHZIWHM-UHFFFAOYSA-N 0 0 195.609 1.092 10 30 ADEERN Cn1ccnc1C(=O)C1=CCCC1 236064273 344772140 /nfs/dbraw/zinc/77/21/40/344772140.db2.gz WVWZBISNRUXOSR-UHFFFAOYSA-N 0 0 176.219 1.713 10 30 ADEERN C#CCC(=O)Nc1cnc(Cl)cn1 236054370 344772171 /nfs/dbraw/zinc/77/21/71/344772171.db2.gz BAFBJHMZULFXIO-UHFFFAOYSA-N 0 0 195.609 1.092 10 30 ADEERN C#CCC(=O)Nc1cncc(Cl)n1 236054697 344772209 /nfs/dbraw/zinc/77/22/09/344772209.db2.gz RSDGFBGUWMSOQX-UHFFFAOYSA-N 0 0 195.609 1.092 10 30 ADEERN C#CCC(=O)Nc1ccc(Cl)nc1 236054489 344772224 /nfs/dbraw/zinc/77/22/24/344772224.db2.gz UAVBGQYRSCMEHC-UHFFFAOYSA-N 0 0 194.621 1.697 10 30 ADEERN C#CCCOc1nccnc1Cl 236063173 344772238 /nfs/dbraw/zinc/77/22/38/344772238.db2.gz ZCHMFICALHZULK-UHFFFAOYSA-N 0 0 182.610 1.532 10 30 ADEERN C#CCCOc1ccnc(Cl)n1 236055303 344772267 /nfs/dbraw/zinc/77/22/67/344772267.db2.gz VHJMOMFMUZLNHQ-UHFFFAOYSA-N 0 0 182.610 1.532 10 30 ADEERN C#CCC(=O)Nc1nccnc1Cl 236061709 344772282 /nfs/dbraw/zinc/77/22/82/344772282.db2.gz RSDYVJBSYLFRBQ-UHFFFAOYSA-N 0 0 195.609 1.092 10 30 ADEERN C=CC(=O)c1c(Cl)cnn1C 236076468 344772562 /nfs/dbraw/zinc/77/25/62/344772562.db2.gz FJLIYZBIPQMCHM-UHFFFAOYSA-N 0 0 170.599 1.442 10 30 ADEERN Cn1cc(C(=O)C2=CCCC2)cn1 236093929 344773276 /nfs/dbraw/zinc/77/32/76/344773276.db2.gz KKBSWGGPWXCGAT-UHFFFAOYSA-N 0 0 176.219 1.713 10 30 ADEERN Cn1nccc1C(=O)C1=CCCC1 236099555 344773778 /nfs/dbraw/zinc/77/37/78/344773778.db2.gz VZGKCVPHEXMJRY-UHFFFAOYSA-N 0 0 176.219 1.713 10 30 ADEERN Cn1cnc2c(N=[N+]=[N-])nccc21 236097869 344773808 /nfs/dbraw/zinc/77/38/08/344773808.db2.gz LEGASHFMMQZOCM-UHFFFAOYSA-N 0 0 174.167 1.910 10 30 ADEERN Cn1ccc(C(=O)C2=CCCC2)n1 236104735 344774185 /nfs/dbraw/zinc/77/41/85/344774185.db2.gz LQWINQUGUKTRJV-UHFFFAOYSA-N 0 0 176.219 1.713 10 30 ADEERN N#CC1(NCC(F)(F)F)CC1 236112523 344774407 /nfs/dbraw/zinc/77/44/07/344774407.db2.gz OIOMHBZBCNOZLY-UHFFFAOYSA-N 0 0 164.130 1.194 10 30 ADEERN N#C[C@@H]1CCCCN1C(=O)C(F)F 236127940 344774674 /nfs/dbraw/zinc/77/46/74/344774674.db2.gz RTHKSKYQBQUWHL-LURJTMIESA-N 0 0 188.177 1.156 10 30 ADEERN N#C[C@H](CN1CCCC1)C(F)(F)F 236127302 344774705 /nfs/dbraw/zinc/77/47/05/344774705.db2.gz GAAOJJWBJQSFGL-SSDOTTSWSA-N 0 0 192.184 1.784 10 30 ADEERN N#C[C@H]1CCCCN1C(=O)C(F)F 236127767 344774718 /nfs/dbraw/zinc/77/47/18/344774718.db2.gz RTHKSKYQBQUWHL-ZCFIWIBFSA-N 0 0 188.177 1.156 10 30 ADEERN N#C[C@@H](CN1CCCC1)C(F)(F)F 236125132 344774748 /nfs/dbraw/zinc/77/47/48/344774748.db2.gz GAAOJJWBJQSFGL-ZETCQYMHSA-N 0 0 192.184 1.784 10 30 ADEERN O=CCc1cnc(C(F)(F)F)s1 236132648 344775022 /nfs/dbraw/zinc/77/50/22/344775022.db2.gz WEWHMKBJQWXBQN-UHFFFAOYSA-N 0 0 195.165 1.903 10 30 ADEERN N#CC1(NC(=O)C(F)F)CCCC1 236133652 344775101 /nfs/dbraw/zinc/77/51/01/344775101.db2.gz IRKAAQKRLZEOAB-UHFFFAOYSA-N 0 0 188.177 1.204 10 30 ADEERN C#CCC(=O)C(F)(F)C(F)(F)F 236142244 344775357 /nfs/dbraw/zinc/77/53/57/344775357.db2.gz XPDNAAXAUDQQMS-UHFFFAOYSA-N 0 0 186.079 1.776 10 30 ADEERN C#CCC(=O)C(F)(F)C(F)F 236148052 344775523 /nfs/dbraw/zinc/77/55/23/344775523.db2.gz PPFKAQVMNYHFFZ-UHFFFAOYSA-N 0 0 168.089 1.479 10 30 ADEERN C=CC(=O)C(F)(F)C(F)F 236148031 344775545 /nfs/dbraw/zinc/77/55/45/344775545.db2.gz OWXHDHDALJIMTM-UHFFFAOYSA-N 0 0 156.078 1.642 10 30 ADEERN O=C(C1=CCCO1)C(F)(F)C(F)F 236147851 344775569 /nfs/dbraw/zinc/77/55/69/344775569.db2.gz IGKMBCURFVTBCX-UHFFFAOYSA-N 0 0 198.115 1.760 10 30 ADEERN C#CC(=O)C(F)(F)C(F)F 236147695 344775693 /nfs/dbraw/zinc/77/56/93/344775693.db2.gz XEQGYHNGIJTEDO-UHFFFAOYSA-N 0 0 154.062 1.089 10 30 ADEERN C#CCNCc1cc(F)ccc1C#N 236153138 344775872 /nfs/dbraw/zinc/77/58/72/344775872.db2.gz VQXYIVXVYXCDLR-UHFFFAOYSA-N 0 0 188.205 1.420 10 30 ADEERN N#CC1(NC2CCCC2)CC1 236157287 344775875 /nfs/dbraw/zinc/77/58/75/344775875.db2.gz AVIDNQSIYDNXHO-UHFFFAOYSA-N 0 0 150.225 1.575 10 30 ADEERN N#CC1(NCC2CC2)CC1 236157467 344775963 /nfs/dbraw/zinc/77/59/63/344775963.db2.gz IFADRXUAFWTWND-UHFFFAOYSA-N 0 0 136.198 1.042 10 30 ADEERN Cn1nncc1C(=O)C1=CCCC1 236173744 344776221 /nfs/dbraw/zinc/77/62/21/344776221.db2.gz VLYSAPBDMATEJD-UHFFFAOYSA-N 0 0 177.207 1.108 10 30 ADEERN C#CCOc1nc(F)c(F)cc1F 236173812 344776301 /nfs/dbraw/zinc/77/63/01/344776301.db2.gz JRQKQJYRBSRUGO-UHFFFAOYSA-N 0 0 187.120 1.511 10 30 ADEERN C#CCCC(=O)Nc1cccc(F)n1 236169928 344776427 /nfs/dbraw/zinc/77/64/27/344776427.db2.gz CTCQNBJDFIBFMV-UHFFFAOYSA-N 0 0 192.193 1.573 10 30 ADEERN C#C[C@@H](NN)c1ccc(Cl)o1 236178390 344776728 /nfs/dbraw/zinc/77/67/28/344776728.db2.gz LDDNEVRSZJVFAM-RXMQYKEDSA-N 0 0 170.599 1.071 10 30 ADEERN N#Cc1cccc2[nH]cc(C#N)c12 236182012 344776761 /nfs/dbraw/zinc/77/67/61/344776761.db2.gz XNGITTFJJOJTIC-UHFFFAOYSA-N 0 0 167.171 1.911 10 30 ADEERN N#CCCSc1ncc[nH]1 236193667 344776955 /nfs/dbraw/zinc/77/69/55/344776955.db2.gz MIUFFHSMWVGRJV-UHFFFAOYSA-N 0 0 153.210 1.415 10 30 ADEERN N#Cc1ccc2c(C#N)c[nH]c2c1 236187889 344777044 /nfs/dbraw/zinc/77/70/44/344777044.db2.gz FBNJAZHLFGRJFF-UHFFFAOYSA-N 0 0 167.171 1.911 10 30 ADEERN C#CCC(=O)Nc1ccc(F)nc1 236191409 344777053 /nfs/dbraw/zinc/77/70/53/344777053.db2.gz GTZCTOITBXFKRM-UHFFFAOYSA-N 0 0 178.166 1.183 10 30 ADEERN N#CCCSc1ncco1 236193780 344777099 /nfs/dbraw/zinc/77/70/99/344777099.db2.gz FQAUCXCEOBCJHZ-UHFFFAOYSA-N 0 0 154.194 1.680 10 30 ADEERN C=CCC(=O)Nc1ccc(F)nc1 236191582 344777101 /nfs/dbraw/zinc/77/71/01/344777101.db2.gz AGDYYVWAMCCKLF-UHFFFAOYSA-N 0 0 180.182 1.735 10 30 ADEERN N#CCCc1nc(-c2ccco2)no1 236199672 344777315 /nfs/dbraw/zinc/77/73/15/344777315.db2.gz KQRANUXMAONUHB-UHFFFAOYSA-N 0 0 189.174 1.786 10 30 ADEERN N#CCCc1nc(N2CCCC2)no1 236197102 344777339 /nfs/dbraw/zinc/77/73/39/344777339.db2.gz FKVSMBHWITZAGT-UHFFFAOYSA-N 0 0 192.222 1.126 10 30 ADEERN N#CCCc1nc([C@H]2CCOC2)no1 236198733 344777402 /nfs/dbraw/zinc/77/74/02/344777402.db2.gz YBOOOFCINIMVDA-ZETCQYMHSA-N 0 0 193.206 1.030 10 30 ADEERN C#C[C@H](NN)c1ccoc1Cl 236205637 344777404 /nfs/dbraw/zinc/77/74/04/344777404.db2.gz WVJWUJFHFKMUAD-LURJTMIESA-N 0 0 170.599 1.071 10 30 ADEERN C#C[C@H](NN)c1ccc(Cl)c(F)c1 236204808 344777409 /nfs/dbraw/zinc/77/74/09/344777409.db2.gz NHTXDGGHABFDTO-VIFPVBQESA-N 0 0 198.628 1.617 10 30 ADEERN N#CCCc1nc([C@@H]2CCOC2)no1 236198023 344777462 /nfs/dbraw/zinc/77/74/62/344777462.db2.gz YBOOOFCINIMVDA-SSDOTTSWSA-N 0 0 193.206 1.030 10 30 ADEERN C#C[C@H](NN)c1ccc(Cl)o1 236205033 344777495 /nfs/dbraw/zinc/77/74/95/344777495.db2.gz LDDNEVRSZJVFAM-YFKPBYRVSA-N 0 0 170.599 1.071 10 30 ADEERN NN=C(NC1CC1)c1ccc(Cl)o1 236205028 344777506 /nfs/dbraw/zinc/77/75/06/344777506.db2.gz NEQVHABPOGQZFE-UHFFFAOYSA-N 0 0 199.641 1.305 10 30 ADEERN NN=C(NC1CC1)c1ccoc1Cl 236205842 344777509 /nfs/dbraw/zinc/77/75/09/344777509.db2.gz MPVXIXSYAVGLPW-UHFFFAOYSA-N 0 0 199.641 1.305 10 30 ADEERN N#Cc1ccccc1[C@H]1NCCS1 236195252 344777521 /nfs/dbraw/zinc/77/75/21/344777521.db2.gz JUUUGPMOYOVMDI-JTQLQIEISA-N 0 0 190.271 1.893 10 30 ADEERN N#CCc1c(F)cc([N+](=O)[O-])cc1F 236197847 344777550 /nfs/dbraw/zinc/77/75/50/344777550.db2.gz DXBYOBJIQQPTOI-UHFFFAOYSA-N 0 0 198.128 1.939 10 30 ADEERN N#CCCc1nc(C2CC2)no1 236194156 344777564 /nfs/dbraw/zinc/77/75/64/344777564.db2.gz GMZKCLRKQWUBFL-UHFFFAOYSA-N 0 0 163.180 1.403 10 30 ADEERN N#CCOc1ccc(F)cc1C[NH3+] 236219932 344777818 /nfs/dbraw/zinc/77/78/18/344777818.db2.gz FXXGQXITYVBMBG-UHFFFAOYSA-N 0 0 180.182 1.187 10 30 ADEERN C#CCOCc1ccc(F)c(C#N)c1 236216133 344777862 /nfs/dbraw/zinc/77/78/62/344777862.db2.gz CNLUSEGIXFJESY-UHFFFAOYSA-N 0 0 189.189 1.847 10 30 ADEERN N#CCc1nc(C2CCOCC2)no1 236237396 344778123 /nfs/dbraw/zinc/77/81/23/344778123.db2.gz YLVYGBHPDIOYJW-UHFFFAOYSA-N 0 0 193.206 1.030 10 30 ADEERN N#CCCNc1cccc(C(N)=O)c1 236240887 344778295 /nfs/dbraw/zinc/77/82/95/344778295.db2.gz YDCAZPZVDGKVNT-UHFFFAOYSA-N 0 0 189.218 1.111 10 30 ADEERN N#CCc1nc(-c2ccc[nH]2)no1 236240606 344778331 /nfs/dbraw/zinc/77/83/31/344778331.db2.gz ODKIURQKPUDOBT-UHFFFAOYSA-N 0 0 174.163 1.131 10 30 ADEERN O=C1CC(c2cccc(F)c2F)=NO1 236252834 344778775 /nfs/dbraw/zinc/77/87/75/344778775.db2.gz YRPIRKLWERNMET-UHFFFAOYSA-N 0 0 197.140 1.616 10 30 ADEERN C=C[C@H](NN)c1ccc(Cl)o1 236283851 344779547 /nfs/dbraw/zinc/77/95/47/344779547.db2.gz JGVJJEKLGGYAFL-YFKPBYRVSA-N 0 0 172.615 1.623 10 30 ADEERN C#C[C@H](N)c1ccc(Cl)o1 236290483 344779569 /nfs/dbraw/zinc/77/95/69/344779569.db2.gz ZJBPAJQEPLTSDN-YFKPBYRVSA-N 0 0 155.584 1.566 10 30 ADEERN C=C[C@@H](NN)c1ccc(Cl)o1 236283170 344779583 /nfs/dbraw/zinc/77/95/83/344779583.db2.gz JGVJJEKLGGYAFL-RXMQYKEDSA-N 0 0 172.615 1.623 10 30 ADEERN C=C[C@@H](NN)c1ccoc1Cl 236283334 344779716 /nfs/dbraw/zinc/77/97/16/344779716.db2.gz QSGQRKQPLQVBRR-ZCFIWIBFSA-N 0 0 172.615 1.623 10 30 ADEERN C=C[C@H](NN)c1ccoc1Cl 236283949 344779738 /nfs/dbraw/zinc/77/97/38/344779738.db2.gz QSGQRKQPLQVBRR-LURJTMIESA-N 0 0 172.615 1.623 10 30 ADEERN C#C[C@H](N)c1ncccc1Cl 236290637 344779879 /nfs/dbraw/zinc/77/98/79/344779879.db2.gz HQVCSTWRYMEWNU-ZETCQYMHSA-N 0 0 166.611 1.368 10 30 ADEERN C#CC[C@H](NN)c1ccc(Cl)o1 236284342 344779920 /nfs/dbraw/zinc/77/99/20/344779920.db2.gz RPVCMYYAHKTYOB-LURJTMIESA-N 0 0 184.626 1.461 10 30 ADEERN C#CC[C@@H](NN)c1ccc(Cl)o1 236283975 344779935 /nfs/dbraw/zinc/77/99/35/344779935.db2.gz RPVCMYYAHKTYOB-ZCFIWIBFSA-N 0 0 184.626 1.461 10 30 ADEERN C#C[C@@H](N)c1ccc(Cl)o1 236301616 344780295 /nfs/dbraw/zinc/78/02/95/344780295.db2.gz ZJBPAJQEPLTSDN-RXMQYKEDSA-N 0 0 155.584 1.566 10 30 ADEERN C#C[C@@H](N)c1ncccc1Cl 236301744 344780491 /nfs/dbraw/zinc/78/04/91/344780491.db2.gz HQVCSTWRYMEWNU-SSDOTTSWSA-N 0 0 166.611 1.368 10 30 ADEERN N#Cc1ccc(F)cc1CON 236314596 344780734 /nfs/dbraw/zinc/78/07/34/344780734.db2.gz BFSBRBRFGRDZDN-UHFFFAOYSA-N 0 0 166.155 1.088 10 30 ADEERN C#CC[C@H](O)c1cccc(N)c1 236343335 344781730 /nfs/dbraw/zinc/78/17/30/344781730.db2.gz ZSZNGHODIBJABQ-JTQLQIEISA-N 0 0 161.204 1.326 10 30 ADEERN C#CC[C@@H](O)c1ccc(N)cc1 236339822 344781768 /nfs/dbraw/zinc/78/17/68/344781768.db2.gz OIWVGYLNHNNNNV-SNVBAGLBSA-N 0 0 161.204 1.326 10 30 ADEERN C=CCNc1cc(N)c(C#N)s1 236341843 344781772 /nfs/dbraw/zinc/78/17/72/344781772.db2.gz YKISYXLMAHLLCE-UHFFFAOYSA-N 0 0 179.248 1.800 10 30 ADEERN C#CC[C@@H](O)c1cccc(N)c1 236343518 344781792 /nfs/dbraw/zinc/78/17/92/344781792.db2.gz ZSZNGHODIBJABQ-SNVBAGLBSA-N 0 0 161.204 1.326 10 30 ADEERN C#CCCOc1cccc(N)n1 236341934 344781795 /nfs/dbraw/zinc/78/17/95/344781795.db2.gz MCIAAXQEBDREFA-UHFFFAOYSA-N 0 0 162.192 1.066 10 30 ADEERN C#CCC[C@H](O)c1ccc(N)cc1 236339719 344781829 /nfs/dbraw/zinc/78/18/29/344781829.db2.gz WIXNRKAIRCAURD-NSHDSACASA-N 0 0 175.231 1.716 10 30 ADEERN C=CCNc1cc(N)cc(Cl)n1 236327892 344781845 /nfs/dbraw/zinc/78/18/45/344781845.db2.gz SWDQORWOSDQWFL-UHFFFAOYSA-N 0 0 183.642 1.915 10 30 ADEERN C#CCC[C@@H](O)c1ccc(N)cc1 236339827 344781857 /nfs/dbraw/zinc/78/18/57/344781857.db2.gz WIXNRKAIRCAURD-LLVKDONJSA-N 0 0 175.231 1.716 10 30 ADEERN N#Cc1cnc(NCC(F)F)c(N)c1 236332261 344781871 /nfs/dbraw/zinc/78/18/71/344781871.db2.gz JDCRPZCEFDLZGO-UHFFFAOYSA-N 0 0 198.176 1.212 10 30 ADEERN C=CCNc1cc(N)ns1 236341883 344781875 /nfs/dbraw/zinc/78/18/75/344781875.db2.gz CXJOMKCHYPRVPQ-UHFFFAOYSA-N 0 0 155.226 1.323 10 30 ADEERN C#CC[C@H](O)c1ccc(N)cc1 236339708 344781943 /nfs/dbraw/zinc/78/19/43/344781943.db2.gz OIWVGYLNHNNNNV-JTQLQIEISA-N 0 0 161.204 1.326 10 30 ADEERN C#CCCNc1ncnc(Cl)c1N 236331719 344781947 /nfs/dbraw/zinc/78/19/47/344781947.db2.gz IZQKEEJZIMNNLH-UHFFFAOYSA-N 0 0 196.641 1.147 10 30 ADEERN C=CCCNc1cc(N)ns1 236342011 344781992 /nfs/dbraw/zinc/78/19/92/344781992.db2.gz UTWMXSUVNUDEFD-UHFFFAOYSA-N 0 0 169.253 1.713 10 30 ADEERN C#CCCNc1ncccc1N 236338848 344782008 /nfs/dbraw/zinc/78/20/08/344782008.db2.gz NRDQDUICBHNKCQ-UHFFFAOYSA-N 0 0 161.208 1.099 10 30 ADEERN N#Cc1cnc(NCC2CC2)c(N)c1 236332417 344782023 /nfs/dbraw/zinc/78/20/23/344782023.db2.gz LYAVTQPZIFBOOI-UHFFFAOYSA-N 0 0 188.234 1.357 10 30 ADEERN C#CCC(=O)Nc1cccc(N)c1 236341132 344782024 /nfs/dbraw/zinc/78/20/24/344782024.db2.gz GNLPMOPEPMNOJG-UHFFFAOYSA-N 0 0 174.203 1.231 10 30 ADEERN C#CCCOc1ncccc1N 236340006 344782025 /nfs/dbraw/zinc/78/20/25/344782025.db2.gz BJBWWUBBSCDPOH-UHFFFAOYSA-N 0 0 162.192 1.066 10 30 ADEERN C=CCNc1ccc(N)c(C#N)n1 236350457 344782138 /nfs/dbraw/zinc/78/21/38/344782138.db2.gz CMQCUMFFJQQJCY-UHFFFAOYSA-N 0 0 174.207 1.133 10 30 ADEERN C#CCCNc1ccc(N)cn1 236350470 344782148 /nfs/dbraw/zinc/78/21/48/344782148.db2.gz CMCJWNAFSNPLHZ-UHFFFAOYSA-N 0 0 161.208 1.099 10 30 ADEERN C=CCNc1ccc(N)c(N)c1 236350447 344782158 /nfs/dbraw/zinc/78/21/58/344782158.db2.gz DYPMMMQISPRGGQ-UHFFFAOYSA-N 0 0 163.224 1.449 10 30 ADEERN C=CCOc1cc(N)ccn1 236351436 344782170 /nfs/dbraw/zinc/78/21/70/344782170.db2.gz KWMOESYTDPHBHM-UHFFFAOYSA-N 0 0 150.181 1.229 10 30 ADEERN N#Cc1sc(N2CCCC2)cc1N 236344647 344782238 /nfs/dbraw/zinc/78/22/38/344782238.db2.gz WCKUIVKLJSZMOU-UHFFFAOYSA-N 0 0 193.275 1.802 10 30 ADEERN C#CCCOc1cc(N)ccn1 236351450 344782252 /nfs/dbraw/zinc/78/22/52/344782252.db2.gz QQHCDGVJYOCSID-UHFFFAOYSA-N 0 0 162.192 1.066 10 30 ADEERN N#CCCSc1nccnc1N 236352647 344782267 /nfs/dbraw/zinc/78/22/67/344782267.db2.gz BTKLBGMWWXASPH-UHFFFAOYSA-N 0 0 180.236 1.065 10 30 ADEERN C=CCCNc1ccc(N)c(N)c1 236350579 344782321 /nfs/dbraw/zinc/78/23/21/344782321.db2.gz OTPUAMKIODSDIE-UHFFFAOYSA-N 0 0 177.251 1.839 10 30 ADEERN C#CCC(=O)Nc1ccc(N)cc1 236349373 344782274 /nfs/dbraw/zinc/78/22/74/344782274.db2.gz FGVJWYCAGOZEMP-UHFFFAOYSA-N 0 0 174.203 1.231 10 30 ADEERN N#Cc1nc(NCC(F)F)ccc1N 236350334 344782283 /nfs/dbraw/zinc/78/22/83/344782283.db2.gz YNBZTFONVIGWMW-UHFFFAOYSA-N 0 0 198.176 1.212 10 30 ADEERN C#CCC(=O)Nc1ccccc1N 236347898 344782338 /nfs/dbraw/zinc/78/23/38/344782338.db2.gz YNEFRQYHAWFRIB-UHFFFAOYSA-N 0 0 174.203 1.231 10 30 ADEERN C=CC(=O)c1cc(Cl)cnc1N 236352612 344782418 /nfs/dbraw/zinc/78/24/18/344782418.db2.gz KGJUMTAUYBIRKC-UHFFFAOYSA-N 0 0 182.610 1.686 10 30 ADEERN C#CCCC(=O)Nc1ccc(N)cc1 236349412 344782436 /nfs/dbraw/zinc/78/24/36/344782436.db2.gz FXOPUUILYUUHAY-UHFFFAOYSA-N 0 0 188.230 1.621 10 30 ADEERN N#Cc1sc(NC2CC2)cc1N 236354921 344782603 /nfs/dbraw/zinc/78/26/03/344782603.db2.gz XKSCLWPOIJZRQT-UHFFFAOYSA-N 0 0 179.248 1.776 10 30 ADEERN OCCCC#Cc1nccs1 238646922 344817022 /nfs/dbraw/zinc/81/70/22/344817022.db2.gz CHPRRLSVPRMGHZ-UHFFFAOYSA-N 0 0 167.233 1.267 10 30 ADEERN C#CCOc1c(N)cccc1Cl 236353172 344782625 /nfs/dbraw/zinc/78/26/25/344782625.db2.gz YCSFXCOWZOUQHH-UHFFFAOYSA-N 0 0 181.622 1.934 10 30 ADEERN C=CCNc1ncnc(N)c1Cl 236360891 344782732 /nfs/dbraw/zinc/78/27/32/344782732.db2.gz SDYLKHBTSQFTJD-UHFFFAOYSA-N 0 0 184.630 1.310 10 30 ADEERN N#CCOc1c(N)cccc1Cl 236353183 344782739 /nfs/dbraw/zinc/78/27/39/344782739.db2.gz FQQBREWOSUESAI-UHFFFAOYSA-N 0 0 182.610 1.825 10 30 ADEERN C#CCCNc1ncnc(N)c1Cl 236360900 344782780 /nfs/dbraw/zinc/78/27/80/344782780.db2.gz DPYWPGNUKAZOJE-UHFFFAOYSA-N 0 0 196.641 1.147 10 30 ADEERN N#Cc1nc(NCC2CC2)ccc1N 236367752 344783026 /nfs/dbraw/zinc/78/30/26/344783026.db2.gz CZTTXQDDGGTXLY-UHFFFAOYSA-N 0 0 188.234 1.357 10 30 ADEERN C=C(Cl)CNc1ccnc(N)n1 236366170 344783038 /nfs/dbraw/zinc/78/30/38/344783038.db2.gz USMWKHGYEVTRHJ-UHFFFAOYSA-N 0 0 184.630 1.223 10 30 ADEERN N#Cc1ccc2c(c1N)CCO2 236372899 344783044 /nfs/dbraw/zinc/78/30/44/344783044.db2.gz OYBXQRWKQOEZMW-UHFFFAOYSA-N 0 0 160.176 1.075 10 30 ADEERN N#Cc1c(N)nsc1NC1CCC1 236364718 344783065 /nfs/dbraw/zinc/78/30/65/344783065.db2.gz YIRMCZWNBHWCNL-UHFFFAOYSA-N 0 0 194.263 1.561 10 30 ADEERN C=CC(=O)c1cccnc1N 236366659 344783066 /nfs/dbraw/zinc/78/30/66/344783066.db2.gz FXQMUIAPBLFITB-UHFFFAOYSA-N 0 0 148.165 1.033 10 30 ADEERN N#Cc1c(N)nsc1NC1CC1 236364577 344783083 /nfs/dbraw/zinc/78/30/83/344783083.db2.gz RYHQKEADBZSEOO-UHFFFAOYSA-N 0 0 180.236 1.171 10 30 ADEERN N#Cc1c(N)nsc1NCC1CC1 236365612 344783102 /nfs/dbraw/zinc/78/31/02/344783102.db2.gz MDLMGSXWQZILPD-UHFFFAOYSA-N 0 0 194.263 1.419 10 30 ADEERN N#Cc1nc(NC2CC2)ccc1N 236365822 344783121 /nfs/dbraw/zinc/78/31/21/344783121.db2.gz RFLCRWIWNHQRSN-UHFFFAOYSA-N 0 0 174.207 1.110 10 30 ADEERN N#Cc1nc(-c2cncs2)oc1N 236374845 344783216 /nfs/dbraw/zinc/78/32/16/344783216.db2.gz XPBPNJZTRVUSOH-UHFFFAOYSA-N 0 0 192.203 1.252 10 30 ADEERN C#CCCOc1cncc(N)c1 236378808 344783505 /nfs/dbraw/zinc/78/35/05/344783505.db2.gz YLXORDVFNOMXJE-UHFFFAOYSA-N 0 0 162.192 1.066 10 30 ADEERN O=C(C1=CCCC1)c1cnccn1 236392559 344783759 /nfs/dbraw/zinc/78/37/59/344783759.db2.gz PGVZMAFWPBJDKF-UHFFFAOYSA-N 0 0 174.203 1.770 10 30 ADEERN O=C(C1=CCCC1)C1=CCCO1 236392468 344783807 /nfs/dbraw/zinc/78/38/07/344783807.db2.gz LWDMHMJMPJCRKM-UHFFFAOYSA-N 0 0 164.204 1.970 10 30 ADEERN N#Cc1ccsc1-c1nc(N)no1 236394370 344783822 /nfs/dbraw/zinc/78/38/22/344783822.db2.gz FLMPCTJCPFIUDQ-UHFFFAOYSA-N 0 0 192.203 1.252 10 30 ADEERN O=C(CC1OCCO1)C1=COCCC1 236395116 344783854 /nfs/dbraw/zinc/78/38/54/344783854.db2.gz PHYCEGUWZJKTCO-UHFFFAOYSA-N 0 0 198.218 1.013 10 30 ADEERN C#CC(=O)C1=CCCC1 236390926 344783893 /nfs/dbraw/zinc/78/38/93/344783893.db2.gz QSJASGCOADOQIO-UHFFFAOYSA-N 0 0 120.151 1.299 10 30 ADEERN N#Cc1ccc(-c2nc(N)no2)s1 236389695 344783908 /nfs/dbraw/zinc/78/39/08/344783908.db2.gz MIVZMALKUMNTAT-UHFFFAOYSA-N 0 0 192.203 1.252 10 30 ADEERN O=C(C1=CCCC1)c1cncnc1 236392567 344783911 /nfs/dbraw/zinc/78/39/11/344783911.db2.gz UEYCJWYDKKEGQZ-UHFFFAOYSA-N 0 0 174.203 1.770 10 30 ADEERN O=C(C1=CCCCC1)c1cn[nH]n1 236392820 344783949 /nfs/dbraw/zinc/78/39/49/344783949.db2.gz ZRACVQJBZZCGIO-UHFFFAOYSA-N 0 0 177.207 1.488 10 30 ADEERN O=C(CC1OCCO1)C1=CCCCC1 236395074 344784030 /nfs/dbraw/zinc/78/40/30/344784030.db2.gz BIVVMSPRSGTQFD-UHFFFAOYSA-N 0 0 196.246 1.819 10 30 ADEERN O=C(C1=CCCCC1)c1nc[nH]n1 236393046 344784056 /nfs/dbraw/zinc/78/40/56/344784056.db2.gz SQBDTIURVLLIEV-UHFFFAOYSA-N 0 0 177.207 1.488 10 30 ADEERN O=C(CC1OCCO1)C1=CCCCO1 236395098 344784106 /nfs/dbraw/zinc/78/41/06/344784106.db2.gz JHMQIGZWVGLCNU-UHFFFAOYSA-N 0 0 198.218 1.013 10 30 ADEERN C#CCC(=O)NC1CCCC1 236406091 344784334 /nfs/dbraw/zinc/78/43/34/344784334.db2.gz JKEVFVFORABCHK-UHFFFAOYSA-N 0 0 151.209 1.069 10 30 ADEERN O=C1C=C(Sc2ncc[nH]2)CC1 236401195 344784356 /nfs/dbraw/zinc/78/43/56/344784356.db2.gz UJTMBPBESNRPDT-UHFFFAOYSA-N 0 0 180.232 1.749 10 30 ADEERN C=C=CC(=O)C1=CCCC1 236405592 344784506 /nfs/dbraw/zinc/78/45/06/344784506.db2.gz WXXBLEKBQMAKNK-UHFFFAOYSA-N 0 0 134.178 1.689 10 30 ADEERN N#Cc1cncc2c1CCCC2=O 236411591 344784845 /nfs/dbraw/zinc/78/48/45/344784845.db2.gz PAZSBGHOONXIJL-UHFFFAOYSA-N 0 0 172.187 1.472 10 30 ADEERN C#CCCC[C@H]1COCCC1=O 236412582 344785162 /nfs/dbraw/zinc/78/51/62/344785162.db2.gz SJJWNOMYFYBKEU-VIFPVBQESA-N 0 0 166.220 1.396 10 30 ADEERN C#CCC[C@@H]1COCCC1=O 236413951 344785242 /nfs/dbraw/zinc/78/52/42/344785242.db2.gz IFMKJFAWLUTBCN-MRVPVSSYSA-N 0 0 152.193 1.005 10 30 ADEERN C#CCC[C@H]1COCCC1=O 236412572 344785247 /nfs/dbraw/zinc/78/52/47/344785247.db2.gz IFMKJFAWLUTBCN-QMMMGPOBSA-N 0 0 152.193 1.005 10 30 ADEERN C#CCCC[C@@H]1COCCC1=O 236413959 344785248 /nfs/dbraw/zinc/78/52/48/344785248.db2.gz SJJWNOMYFYBKEU-SECBINFHSA-N 0 0 166.220 1.396 10 30 ADEERN N#CNc1ccc(C#N)cc1[N+](=O)[O-] 236430103 344785587 /nfs/dbraw/zinc/78/55/87/344785587.db2.gz QCQCVXKNWPRDMF-UHFFFAOYSA-N 0 0 188.146 1.359 10 30 ADEERN O=C(C1=COCCC1)C1(O)CCCC1 236472629 344786045 /nfs/dbraw/zinc/78/60/45/344786045.db2.gz WSJIPLATPFOPDJ-UHFFFAOYSA-N 0 0 196.246 1.555 10 30 ADEERN O=C(C1=CCCO1)C1(O)CCCC1 236472599 344786304 /nfs/dbraw/zinc/78/63/04/344786304.db2.gz MGIISTWREIQSFV-UHFFFAOYSA-N 0 0 182.219 1.165 10 30 ADEERN C=CCC(=O)C1(O)CCCC1 236484963 344786505 /nfs/dbraw/zinc/78/65/05/344786505.db2.gz OYVLNPRKDCEASO-UHFFFAOYSA-N 0 0 154.209 1.437 10 30 ADEERN C#CCC(=O)C1(O)CCCCC1 236484945 344786617 /nfs/dbraw/zinc/78/66/17/344786617.db2.gz GIBZQBHZPAVXHQ-UHFFFAOYSA-N 0 0 166.220 1.274 10 30 ADEERN C=CC(=O)C1(O)CCCC1 236484912 344786663 /nfs/dbraw/zinc/78/66/63/344786663.db2.gz RBABTVSVIYOUKL-UHFFFAOYSA-N 0 0 140.182 1.047 10 30 ADEERN C=CC(=O)C1(O)CCCCCC1 236484924 344786710 /nfs/dbraw/zinc/78/67/10/344786710.db2.gz CNRPNHSGMKBLPN-UHFFFAOYSA-N 0 0 168.236 1.827 10 30 ADEERN C#CC(=O)C1(O)CCCCCC1 236484902 344786722 /nfs/dbraw/zinc/78/67/22/344786722.db2.gz FHRLLAWYCRLSSE-UHFFFAOYSA-N 0 0 166.220 1.274 10 30 ADEERN C#CC[C@H](O)[C@H](O)c1ccccc1 236508709 344786878 /nfs/dbraw/zinc/78/68/78/344786878.db2.gz OIZCQHBQBAJBKH-WDEREUQCSA-N 0 0 176.215 1.104 10 30 ADEERN N#CC[C@H](O)c1cc(F)cc(F)c1 236511624 344786902 /nfs/dbraw/zinc/78/69/02/344786902.db2.gz DFHCYUPSIWYEJJ-VIFPVBQESA-N 0 0 183.157 1.912 10 30 ADEERN N#Cc1ccnc(NCCO)c1Cl 236506875 344786935 /nfs/dbraw/zinc/78/69/35/344786935.db2.gz JDWMLBXMOGLNLM-UHFFFAOYSA-N 0 0 197.625 1.011 10 30 ADEERN N#Cc1ccc2c(CO)c[nH]c2c1 236512020 344786944 /nfs/dbraw/zinc/78/69/44/344786944.db2.gz DAABBKLHIQWNRW-UHFFFAOYSA-N 0 0 172.187 1.532 10 30 ADEERN C#CC[C@H](O)C1(O)CCCCCC1 236508332 344786961 /nfs/dbraw/zinc/78/69/61/344786961.db2.gz PDBRRHKERMCURG-JTQLQIEISA-N 0 0 182.263 1.456 10 30 ADEERN C#CC[C@H](O)[C@@H](O)c1ccccc1 236508561 344786979 /nfs/dbraw/zinc/78/69/79/344786979.db2.gz OIZCQHBQBAJBKH-QWRGUYRKSA-N 0 0 176.215 1.104 10 30 ADEERN N#C[C@H](OCCO)c1ccccc1 236506747 344787074 /nfs/dbraw/zinc/78/70/74/344787074.db2.gz HWCQTWUTGDDSHN-JTQLQIEISA-N 0 0 177.203 1.260 10 30 ADEERN C#C[C@H](O)C1Cc2ccccc2C1 236507581 344787077 /nfs/dbraw/zinc/78/70/77/344787077.db2.gz QITWZTJADHZGKI-LBPRGKRZSA-N 0 0 172.227 1.396 10 30 ADEERN N#C[C@@H](OCCO)c1ccccc1 236508949 344787090 /nfs/dbraw/zinc/78/70/90/344787090.db2.gz HWCQTWUTGDDSHN-SNVBAGLBSA-N 0 0 177.203 1.260 10 30 ADEERN N#CC1(OCCCO)CCCC1 236496344 344787133 /nfs/dbraw/zinc/78/71/33/344787133.db2.gz ZELUUNITJGFUEA-UHFFFAOYSA-N 0 0 169.224 1.222 10 30 ADEERN N#CC1(OCCCO)CCCCC1 236496355 344787199 /nfs/dbraw/zinc/78/71/99/344787199.db2.gz XYBKQCDDEVGRNB-UHFFFAOYSA-N 0 0 183.251 1.612 10 30 ADEERN N#Cc1ccc2[nH]cc(CO)c2c1 236512043 344787423 /nfs/dbraw/zinc/78/74/23/344787423.db2.gz QDHYUFDGSUMBJU-UHFFFAOYSA-N 0 0 172.187 1.532 10 30 ADEERN C=CC[C@H](O)C1(O)CCCCC1 236521487 344787505 /nfs/dbraw/zinc/78/75/05/344787505.db2.gz MILRWOJAOKYHOG-VIFPVBQESA-N 0 0 170.252 1.619 10 30 ADEERN C#CC(=O)[C@H](O)C1CCCCC1 236532140 344787969 /nfs/dbraw/zinc/78/79/69/344787969.db2.gz LVYJHVPWNLLVJS-SNVBAGLBSA-N 0 0 166.220 1.130 10 30 ADEERN C=CCC[C@H]1COCC[C@H]1O 236528520 344787991 /nfs/dbraw/zinc/78/79/91/344787991.db2.gz VQKANXZYHRXNEF-DTWKUNHWSA-N 0 0 156.225 1.350 10 30 ADEERN C#CC(=O)[C@@H](O)C1CCCCC1 236527903 344788020 /nfs/dbraw/zinc/78/80/20/344788020.db2.gz LVYJHVPWNLLVJS-JTQLQIEISA-N 0 0 166.220 1.130 10 30 ADEERN N#Cc1cc(F)c(CNO)c(F)c1 236532848 344788036 /nfs/dbraw/zinc/78/80/36/344788036.db2.gz GZEYEHLWWJPZPQ-UHFFFAOYSA-N 0 0 184.145 1.315 10 30 ADEERN C=CCC[C@@H]1COCC[C@H]1O 236532912 344788038 /nfs/dbraw/zinc/78/80/38/344788038.db2.gz VQKANXZYHRXNEF-RKDXNWHRSA-N 0 0 156.225 1.350 10 30 ADEERN O=C[C@H](O)C1=CCCCC1 236546965 344788639 /nfs/dbraw/zinc/78/86/39/344788639.db2.gz HWRITAUFTNLHOI-QMMMGPOBSA-N 0 0 140.182 1.047 10 30 ADEERN C#C[C@@H](O)C1Cc2ccccc2C1 236550419 344788676 /nfs/dbraw/zinc/78/86/76/344788676.db2.gz QITWZTJADHZGKI-GFCCVEGCSA-N 0 0 172.227 1.396 10 30 ADEERN O=C[C@H](O)C1=CCCCCC1 236546973 344788730 /nfs/dbraw/zinc/78/87/30/344788730.db2.gz RMLHGZAQAAZNOC-VIFPVBQESA-N 0 0 154.209 1.437 10 30 ADEERN C=C[C@H](O)C1Cc2ccccc2C1 236545738 344788740 /nfs/dbraw/zinc/78/87/40/344788740.db2.gz LEECRGJRAKKHBW-LBPRGKRZSA-N 0 0 174.243 1.948 10 30 ADEERN C=C[C@@H](O)C1Cc2ccccc2C1 236547762 344788799 /nfs/dbraw/zinc/78/87/99/344788799.db2.gz LEECRGJRAKKHBW-GFCCVEGCSA-N 0 0 174.243 1.948 10 30 ADEERN N#CC[C@@H](O)c1cc(F)cc(F)c1 236554208 344788843 /nfs/dbraw/zinc/78/88/43/344788843.db2.gz DFHCYUPSIWYEJJ-SECBINFHSA-N 0 0 183.157 1.912 10 30 ADEERN C=CCC[C@H]1COCC[C@@H]1O 236555801 344788864 /nfs/dbraw/zinc/78/88/64/344788864.db2.gz VQKANXZYHRXNEF-IUCAKERBSA-N 0 0 156.225 1.350 10 30 ADEERN O=C[C@@H](O)C1=CCCCCCC1 236548590 344788872 /nfs/dbraw/zinc/78/88/72/344788872.db2.gz UFWOIJUWNDWMEL-SNVBAGLBSA-N 0 0 168.236 1.827 10 30 ADEERN O=C[C@@H](O)C1=CCCCC1 236548567 344788977 /nfs/dbraw/zinc/78/89/77/344788977.db2.gz HWRITAUFTNLHOI-MRVPVSSYSA-N 0 0 140.182 1.047 10 30 ADEERN O=C[C@@H](O)C1=CCCCCC1 236548576 344788982 /nfs/dbraw/zinc/78/89/82/344788982.db2.gz RMLHGZAQAAZNOC-SECBINFHSA-N 0 0 154.209 1.437 10 30 ADEERN C#CC[C@@H](O)[C@@H](O)c1ccccc1 236550671 344788993 /nfs/dbraw/zinc/78/89/93/344788993.db2.gz OIZCQHBQBAJBKH-MNOVXSKESA-N 0 0 176.215 1.104 10 30 ADEERN O=C[C@H](O)C1=CCCCCCC1 236546984 344789001 /nfs/dbraw/zinc/78/90/01/344789001.db2.gz UFWOIJUWNDWMEL-JTQLQIEISA-N 0 0 168.236 1.827 10 30 ADEERN C#CC[C@@H](O)[C@H](O)c1ccccc1 236550798 344789004 /nfs/dbraw/zinc/78/90/04/344789004.db2.gz OIZCQHBQBAJBKH-GHMZBOCLSA-N 0 0 176.215 1.104 10 30 ADEERN O=C(CCS)N1C[C@H]2CCC[C@H]2C1 236567353 344789161 /nfs/dbraw/zinc/78/91/61/344789161.db2.gz LUJPTDBJHFLYDX-DTORHVGOSA-N 0 0 199.319 1.565 10 30 ADEERN O=C(CCS)NC1CC=CC1 236567455 344789239 /nfs/dbraw/zinc/78/92/39/344789239.db2.gz LOEMHSJSUVQOOY-UHFFFAOYSA-N 0 0 171.265 1.141 10 30 ADEERN C=C(Cl)CNC(=O)CCS 236567793 344789314 /nfs/dbraw/zinc/78/93/14/344789314.db2.gz VVNYVNXTQIGWTK-UHFFFAOYSA-N 0 0 179.672 1.175 10 30 ADEERN O=C(CCS)N1CC=CCC1 236565821 344789437 /nfs/dbraw/zinc/78/94/37/344789437.db2.gz ULVCAIPEHFOULN-UHFFFAOYSA-N 0 0 171.265 1.095 10 30 ADEERN O=C(CCS)N1C[C@@H]2CCC[C@H]2C1 236567370 344789440 /nfs/dbraw/zinc/78/94/40/344789440.db2.gz LUJPTDBJHFLYDX-IUCAKERBSA-N 0 0 199.319 1.565 10 30 ADEERN O=C(CCS)N[C@@H]1CC=CCC1 236570583 344789483 /nfs/dbraw/zinc/78/94/83/344789483.db2.gz HCQJKTGFSMQDOV-MRVPVSSYSA-N 0 0 185.292 1.531 10 30 ADEERN C#CCC(=O)Nc1ccc(O)cc1 236585890 344789675 /nfs/dbraw/zinc/78/96/75/344789675.db2.gz NLSYPMYLIJMEFW-UHFFFAOYSA-N 0 0 175.187 1.354 10 30 ADEERN SCCSc1ncco1 236582669 344789952 /nfs/dbraw/zinc/78/99/52/344789952.db2.gz OGBAKCCVSKHWFZ-UHFFFAOYSA-N 0 0 161.251 1.697 10 30 ADEERN SCCSc1ncc[nH]1 236582630 344789981 /nfs/dbraw/zinc/78/99/81/344789981.db2.gz OTUCMLUKAYOWNE-UHFFFAOYSA-N 0 0 160.267 1.432 10 30 ADEERN O=C(CS)OC1CCC1 236608129 344790214 /nfs/dbraw/zinc/79/02/14/344790214.db2.gz KPDFBTAYDACDRF-UHFFFAOYSA-N 0 0 146.211 1.012 10 30 ADEERN C#CCNC(=O)C1=CC(=S)CS1 236635074 344790379 /nfs/dbraw/zinc/79/03/79/344790379.db2.gz WYOICIIZMOZFDW-UHFFFAOYSA-N 0 0 197.284 1.400 10 30 ADEERN C#CCC(=O)Nc1cccc(O)c1 236616860 344790496 /nfs/dbraw/zinc/79/04/96/344790496.db2.gz VMTKGKMANRENDP-UHFFFAOYSA-N 0 0 175.187 1.354 10 30 ADEERN N#Cc1cc[nH]c(=S)c1Cl 236638174 344790574 /nfs/dbraw/zinc/79/05/74/344790574.db2.gz AHNDVWGWAFQQMU-UHFFFAOYSA-N 0 0 170.624 1.895 10 30 ADEERN C#Cc1ccc2c(c1)NCC2 238007926 344791699 /nfs/dbraw/zinc/79/16/99/344791699.db2.gz HUAFAGWXXJOGAG-UHFFFAOYSA-N 0 0 143.189 1.636 10 30 ADEERN C=CC1=CCCC1=O 238043073 344792052 /nfs/dbraw/zinc/79/20/52/344792052.db2.gz KNBPFMYLUOGAGG-UHFFFAOYSA-N 0 0 108.140 1.462 10 30 ADEERN CC#C[C@@H](O)c1ccncc1 238042518 344792054 /nfs/dbraw/zinc/79/20/54/344792054.db2.gz MHXSJCIHJHRUSN-SECBINFHSA-N 0 0 147.177 1.138 10 30 ADEERN CC#Cc1cc(O)c(C#CC)cc1O 238052005 344792076 /nfs/dbraw/zinc/79/20/76/344792076.db2.gz DUECDCSRBVVPLO-UHFFFAOYSA-N 0 0 186.210 1.841 10 30 ADEERN CC#C[C@H](O)c1ccncc1 238048736 344792128 /nfs/dbraw/zinc/79/21/28/344792128.db2.gz MHXSJCIHJHRUSN-VIFPVBQESA-N 0 0 147.177 1.138 10 30 ADEERN CC#C[C@H](O)C1CCCC1 238047630 344792138 /nfs/dbraw/zinc/79/21/38/344792138.db2.gz YZMJJVMDBJAQBE-VIFPVBQESA-N 0 0 138.210 1.561 10 30 ADEERN CC#C[C@@H](O)C1CCCC1 238041100 344792171 /nfs/dbraw/zinc/79/21/71/344792171.db2.gz YZMJJVMDBJAQBE-SECBINFHSA-N 0 0 138.210 1.561 10 30 ADEERN C=CCC[C@H](O)C#CC(=C)C 238056372 344792178 /nfs/dbraw/zinc/79/21/78/344792178.db2.gz RYQDYCQFJPDHJA-JTQLQIEISA-N 0 0 150.221 1.893 10 30 ADEERN C=CCC[C@@H](O)C#CC(=C)C 238057178 344792239 /nfs/dbraw/zinc/79/22/39/344792239.db2.gz RYQDYCQFJPDHJA-SNVBAGLBSA-N 0 0 150.221 1.893 10 30 ADEERN C=CCCc1cc(=O)[nH]c(=S)[nH]1 238064418 344792425 /nfs/dbraw/zinc/79/24/25/344792425.db2.gz MZJMQJCXWUHGBS-UHFFFAOYSA-N 0 0 182.248 1.551 10 30 ADEERN CC(C)(C)[C@H]1CC[C@@H](C=O)O1 238092415 344792434 /nfs/dbraw/zinc/79/24/34/344792434.db2.gz WWQFDRGOWXNFSW-JGVFFNPUSA-N 0 0 156.225 1.779 10 30 ADEERN CC(C)(C#N)[C@H](O)c1ccc(O)cc1 238091571 344792467 /nfs/dbraw/zinc/79/24/67/344792467.db2.gz PWHMZLYIBNNXHG-SNVBAGLBSA-N 0 0 191.230 1.975 10 30 ADEERN C#C[C@H](O)C(C)(C)COCC(=C)C 238090190 344792471 /nfs/dbraw/zinc/79/24/71/344792471.db2.gz IGKRFXZMGVEUNE-JTQLQIEISA-N 0 0 182.263 1.599 10 30 ADEERN C=C(C)C(=O)C(C)(C)F 238059450 344792473 /nfs/dbraw/zinc/79/24/73/344792473.db2.gz GWXQVUKHMJGJAG-UHFFFAOYSA-N 0 0 130.162 1.880 10 30 ADEERN CC(C)(C)N1[C@H](C#N)CC[C@H]1C#N 238091664 344792514 /nfs/dbraw/zinc/79/25/14/344792514.db2.gz QYUMMWXCGJVLOT-IUCAKERBSA-N 0 0 177.251 1.665 10 30 ADEERN C=CCC[C@@H]1CC(=O)C=CN1 238060411 344792527 /nfs/dbraw/zinc/79/25/27/344792527.db2.gz XHBVIHCFCXBICD-MRVPVSSYSA-N 0 0 151.209 1.397 10 30 ADEERN CC(=O)CC#C[Si](C)(C)C 238078245 344792576 /nfs/dbraw/zinc/79/25/76/344792576.db2.gz XIUFFPYHMBYURA-UHFFFAOYSA-N 0 0 154.285 1.846 10 30 ADEERN CC(C)(C)N1[C@@H](C#N)CC[C@@H]1C#N 238091366 344792582 /nfs/dbraw/zinc/79/25/82/344792582.db2.gz QYUMMWXCGJVLOT-RKDXNWHRSA-N 0 0 177.251 1.665 10 30 ADEERN CC(C)(C#N)[C@@H](O)c1ccc(O)cc1 238091132 344792632 /nfs/dbraw/zinc/79/26/32/344792632.db2.gz PWHMZLYIBNNXHG-JTQLQIEISA-N 0 0 191.230 1.975 10 30 ADEERN CC(C)(C)N1[C@H](C#N)CC[C@@H]1C#N 238091634 344792680 /nfs/dbraw/zinc/79/26/80/344792680.db2.gz QYUMMWXCGJVLOT-DTORHVGOSA-N 0 0 177.251 1.665 10 30 ADEERN C#C[C@@H](O)C(C)(C)COCC(=C)C 238090223 344792724 /nfs/dbraw/zinc/79/27/24/344792724.db2.gz IGKRFXZMGVEUNE-SNVBAGLBSA-N 0 0 182.263 1.599 10 30 ADEERN CC(C)(C)[C@H]1CC[C@H](C=O)O1 238094073 344793014 /nfs/dbraw/zinc/79/30/14/344793014.db2.gz WWQFDRGOWXNFSW-HTQZYQBOSA-N 0 0 156.225 1.779 10 30 ADEERN C=C(C)C[C@H]1COCC1=O 238103848 344793030 /nfs/dbraw/zinc/79/30/30/344793030.db2.gz DYHCUIODCYNEDJ-ZETCQYMHSA-N 0 0 140.182 1.168 10 30 ADEERN C=CCc1cc2c(cc1C=O)OCO2 238100186 344793086 /nfs/dbraw/zinc/79/30/86/344793086.db2.gz JULHBHYAGIPHKT-UHFFFAOYSA-N 0 0 190.198 1.956 10 30 ADEERN C=C(C)C[C@@H]1COCC1=O 238098093 344793121 /nfs/dbraw/zinc/79/31/21/344793121.db2.gz DYHCUIODCYNEDJ-SSDOTTSWSA-N 0 0 140.182 1.168 10 30 ADEERN CC(C)(C#N)c1cccc(CO)c1 238100890 344793122 /nfs/dbraw/zinc/79/31/22/344793122.db2.gz HRVAOMBUFGXASM-UHFFFAOYSA-N 0 0 175.231 1.980 10 30 ADEERN C=C(C)C[C@H](F)CO 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344804009 /nfs/dbraw/zinc/80/40/09/344804009.db2.gz VXTGQJSLWDOGRS-UHFFFAOYSA-N 0 0 180.182 1.483 10 30 ADEERN C=CC[C@H](OC)[C@H](C)CO 238375643 344804100 /nfs/dbraw/zinc/80/41/00/344804100.db2.gz FHLKNKIKHSFWRE-SFYZADRCSA-N 0 0 144.214 1.206 10 30 ADEERN COC(=O)c1ccc(C#N)c(F)c1C 238381288 344804291 /nfs/dbraw/zinc/80/42/91/344804291.db2.gz MIUIQGPQLGXLHD-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN COc1nc(Cl)ccc1CC#N 238385247 344804307 /nfs/dbraw/zinc/80/43/07/344804307.db2.gz RUQKTJQGLOIYOU-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN COC(=O)Cc1c(C)cccc1C#N 238381085 344804362 /nfs/dbraw/zinc/80/43/62/344804362.db2.gz OXGUECGRWOGQGO-UHFFFAOYSA-N 0 0 189.214 1.582 10 30 ADEERN COC(=O)Cc1c(F)cccc1C#N 238382287 344804365 /nfs/dbraw/zinc/80/43/65/344804365.db2.gz GUVJYJPZKBNJEE-UHFFFAOYSA-N 0 0 193.177 1.413 10 30 ADEERN COC(=O)Cc1cc(C#N)ccc1C 238384284 344804372 /nfs/dbraw/zinc/80/43/72/344804372.db2.gz YKAZXUPSPVSYNK-UHFFFAOYSA-N 0 0 189.214 1.582 10 30 ADEERN COc1ccnc(CC#N)c1F 238383835 344804375 /nfs/dbraw/zinc/80/43/75/344804375.db2.gz VGUJWUHIOBAWFA-UHFFFAOYSA-N 0 0 166.155 1.295 10 30 ADEERN CO[C@@]1(C=O)CC[C@@H](C)C1 238381721 344804384 /nfs/dbraw/zinc/80/43/84/344804384.db2.gz HKRRDJMGAKJMMW-SFYZADRCSA-N 0 0 142.198 1.391 10 30 ADEERN COc1ccncc1CC#N 238387079 344804529 /nfs/dbraw/zinc/80/45/29/344804529.db2.gz YNOGIAPQVJLWBH-UHFFFAOYSA-N 0 0 148.165 1.156 10 30 ADEERN COc1cc(C=O)cc(C#N)c1C 238387237 344804539 /nfs/dbraw/zinc/80/45/39/344804539.db2.gz LBDOZLNLCFWSFF-UHFFFAOYSA-N 0 0 175.187 1.688 10 30 ADEERN COC1([C@@H]2CO2)CCCC1 238385681 344804569 /nfs/dbraw/zinc/80/45/69/344804569.db2.gz OKVBKLVBRJUZSJ-ZETCQYMHSA-N 0 0 142.198 1.344 10 30 ADEERN COC[C@@H](O)C#Cc1ccccc1 238385723 344804574 /nfs/dbraw/zinc/80/45/74/344804574.db2.gz AZWZXHSJTNBXLJ-NSHDSACASA-N 0 0 176.215 1.045 10 30 ADEERN COC(=O)Cc1cc(F)cc(C#N)c1 238387868 344804582 /nfs/dbraw/zinc/80/45/82/344804582.db2.gz FRKGXOCKKAVEBY-UHFFFAOYSA-N 0 0 193.177 1.413 10 30 ADEERN COC(=O)Cc1cc(F)ccc1C#N 238388003 344804627 /nfs/dbraw/zinc/80/46/27/344804627.db2.gz DNUKOYQIPVCRFM-UHFFFAOYSA-N 0 0 193.177 1.413 10 30 ADEERN COC(=O)Cc1cc(C)ccc1C#N 238386718 344804653 /nfs/dbraw/zinc/80/46/53/344804653.db2.gz JBRUXRRILSASAY-UHFFFAOYSA-N 0 0 189.214 1.582 10 30 ADEERN C[C@@H](n1ncc(C#N)c1N)C(C)(C)C 238387461 344804667 /nfs/dbraw/zinc/80/46/67/344804667.db2.gz VQLWXDBHJIRCLX-SSDOTTSWSA-N 0 0 192.266 1.944 10 30 ADEERN COC1([C@H]2CO2)CCCC1 238385713 344804699 /nfs/dbraw/zinc/80/46/99/344804699.db2.gz OKVBKLVBRJUZSJ-SSDOTTSWSA-N 0 0 142.198 1.344 10 30 ADEERN COC(=O)Cc1cc(C)cc(C#N)c1 238386550 344804709 /nfs/dbraw/zinc/80/47/09/344804709.db2.gz YPNGPABVBKCZRN-UHFFFAOYSA-N 0 0 189.214 1.582 10 30 ADEERN COc1cc([C@H]2CO2)ccc1F 238386829 344804731 /nfs/dbraw/zinc/80/47/31/344804731.db2.gz UQIVOLJJVOCTQJ-SECBINFHSA-N 0 0 168.167 1.906 10 30 ADEERN COCC#Cc1ccc(N)cc1 238396504 344804875 /nfs/dbraw/zinc/80/48/75/344804875.db2.gz MUVIBPKUSMVWSI-UHFFFAOYSA-N 0 0 161.204 1.267 10 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ADEERN COCC#CC[C@@H](O)C(C)C 238395725 344805035 /nfs/dbraw/zinc/80/50/35/344805035.db2.gz BSHPSCRZLPLAMY-SECBINFHSA-N 0 0 156.225 1.043 10 30 ADEERN COc1cc(CC#N)ncc1C 238393045 344805065 /nfs/dbraw/zinc/80/50/65/344805065.db2.gz FALIDKTZIKXSBY-UHFFFAOYSA-N 0 0 162.192 1.465 10 30 ADEERN COC(=O)Cc1ccc(C)c(C#N)c1 238390842 344805076 /nfs/dbraw/zinc/80/50/76/344805076.db2.gz ISLNIMKDWHHSRW-UHFFFAOYSA-N 0 0 189.214 1.582 10 30 ADEERN COC(=O)c1ccc(F)c(F)c1C#N 238390145 344805081 /nfs/dbraw/zinc/80/50/81/344805081.db2.gz ODZDZSNNLLORGE-UHFFFAOYSA-N 0 0 197.140 1.623 10 30 ADEERN COC(=O)Cc1ccc(F)cc1C#N 238391837 344805096 /nfs/dbraw/zinc/80/50/96/344805096.db2.gz VQGPTMMNBPRYNT-UHFFFAOYSA-N 0 0 193.177 1.413 10 30 ADEERN COC(=O)Cc1cccc(C#N)c1F 238394350 344805104 /nfs/dbraw/zinc/80/51/04/344805104.db2.gz QKOZNPNEBDPTKD-UHFFFAOYSA-N 0 0 193.177 1.413 10 30 ADEERN COC(=O)Cc1cccc(C)c1C#N 238394509 344805142 /nfs/dbraw/zinc/80/51/42/344805142.db2.gz DPFCDJWNMSODQO-UHFFFAOYSA-N 0 0 189.214 1.582 10 30 ADEERN COc1cc2c(cc1C#N)C(=O)CC2 238390246 344805144 /nfs/dbraw/zinc/80/51/44/344805144.db2.gz YPGVDRVNJMEQSY-UHFFFAOYSA-N 0 0 187.198 1.696 10 30 ADEERN C#C[C@@H](C)OC(=O)c1ccc(N)cc1 238405560 344805708 /nfs/dbraw/zinc/80/57/08/344805708.db2.gz CWXPZBWDLNZCKQ-MRVPVSSYSA-N 0 0 189.214 1.447 10 30 ADEERN COc1nccc(Cl)c1CC#N 238425483 344806131 /nfs/dbraw/zinc/80/61/31/344806131.db2.gz YKMXHZLCXUOZDZ-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN C=C[C@@H](C)C#CCCCO 238434146 344806263 /nfs/dbraw/zinc/80/62/63/344806263.db2.gz MJYQBXLKHCXGTK-SECBINFHSA-N 0 0 138.210 1.584 10 30 ADEERN C[C@H](C#N)NC(=O)OC1CCCC1 238429778 344806293 /nfs/dbraw/zinc/80/62/93/344806293.db2.gz LGFJUWGROPFPIK-SSDOTTSWSA-N 0 0 182.223 1.567 10 30 ADEERN C[C@H](c1ccccc1)[C@@]1(C=O)CO1 238429942 344806496 /nfs/dbraw/zinc/80/64/96/344806496.db2.gz RIOKXHRRFXICMH-MWLCHTKSSA-N 0 0 176.215 1.758 10 30 ADEERN C=C[C@@H](C)C#CCCCCO 238434131 344806515 /nfs/dbraw/zinc/80/65/15/344806515.db2.gz ZKGZPKKPHJTWKD-SNVBAGLBSA-N 0 0 152.237 1.975 10 30 ADEERN COc1c(O)cccc1CC#N 238436051 344806783 /nfs/dbraw/zinc/80/67/83/344806783.db2.gz XZEPMBRCMWHQDU-UHFFFAOYSA-N 0 0 163.176 1.467 10 30 ADEERN COc1c(O)ccc(C)c1C#N 238435068 344806842 /nfs/dbraw/zinc/80/68/42/344806842.db2.gz YQFJTLFJODFUAI-UHFFFAOYSA-N 0 0 163.176 1.581 10 30 ADEERN C#C[C@H](O)[C@@H]1CCCC[C@@H]1C 238438106 344806850 /nfs/dbraw/zinc/80/68/50/344806850.db2.gz FZDIQOCFURERGR-AEJSXWLSSA-N 0 0 152.237 1.807 10 30 ADEERN C[C@H](C=O)C1(Cl)CC1 238440951 344806860 /nfs/dbraw/zinc/80/68/60/344806860.db2.gz VUMWDYOUCUIGOO-RXMQYKEDSA-N 0 0 132.590 1.593 10 30 ADEERN C=CC[C@@](C)(O)CCCCO 238443147 344807115 /nfs/dbraw/zinc/80/71/15/344807115.db2.gz MFFDZRZCOJGLMO-SECBINFHSA-N 0 0 158.241 1.476 10 30 ADEERN C[C@]1(C#N)COc2ccccc21 238442993 344807151 /nfs/dbraw/zinc/80/71/51/344807151.db2.gz LIBJQPARBZSGRE-JTQLQIEISA-N 0 0 159.188 1.860 10 30 ADEERN C[C@H]1CC[C@](C)(C=O)O1 238450740 344807166 /nfs/dbraw/zinc/80/71/66/344807166.db2.gz BJENXHUOMUWDKJ-NKWVEPMBSA-N 0 0 128.171 1.143 10 30 ADEERN Cc1cc(N)cc(CC#N)c1 238447705 344807171 /nfs/dbraw/zinc/80/71/71/344807171.db2.gz RGQSZPXBXMZQHI-UHFFFAOYSA-N 0 0 146.193 1.643 10 30 ADEERN Cc1ccc(O)c(C)c1C#N 238455874 344807517 /nfs/dbraw/zinc/80/75/17/344807517.db2.gz GNCHGNAUDLXDMT-UHFFFAOYSA-N 0 0 147.177 1.881 10 30 ADEERN C#C[C@H](C)OC(=O)c1ccc(N)cc1 238456846 344807538 /nfs/dbraw/zinc/80/75/38/344807538.db2.gz CWXPZBWDLNZCKQ-QMMMGPOBSA-N 0 0 189.214 1.447 10 30 ADEERN C=CC[C@](C)(O)CCCCO 238464802 344807702 /nfs/dbraw/zinc/80/77/02/344807702.db2.gz MFFDZRZCOJGLMO-VIFPVBQESA-N 0 0 158.241 1.476 10 30 ADEERN Cc1cc(C#N)cc(NN)c1 238463667 344807875 /nfs/dbraw/zinc/80/78/75/344807875.db2.gz HGVNHFVSMDEYTA-UHFFFAOYSA-N 0 0 147.181 1.152 10 30 ADEERN COc1cc(C#N)cc(F)c1OC 238464782 344807877 /nfs/dbraw/zinc/80/78/77/344807877.db2.gz HELPLPZTOYLQFV-UHFFFAOYSA-N 0 0 181.166 1.715 10 30 ADEERN C#C[C@@H](O)CCc1ccc(C)o1 238468265 344808066 /nfs/dbraw/zinc/80/80/66/344808066.db2.gz 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/nfs/dbraw/zinc/80/84/22/344808422.db2.gz FNOFCPOSCSZYAJ-NSHDSACASA-N 0 0 170.211 1.422 10 30 ADEERN C[C@@]1(C#N)COc2ccccc21 238476451 344808430 /nfs/dbraw/zinc/80/84/30/344808430.db2.gz LIBJQPARBZSGRE-SNVBAGLBSA-N 0 0 159.188 1.860 10 30 ADEERN C#Cc1ccc(C=O)c(C)c1 238475897 344808524 /nfs/dbraw/zinc/80/85/24/344808524.db2.gz GPUAVOXZGRZIMI-UHFFFAOYSA-N 0 0 144.173 1.789 10 30 ADEERN Cc1cc(C#N)cc(O)c1C 238479603 344808706 /nfs/dbraw/zinc/80/87/06/344808706.db2.gz JXKKXKZCGBFOAI-UHFFFAOYSA-N 0 0 147.177 1.881 10 30 ADEERN Cc1cc(CO)cc(C)c1C#N 238488642 344808865 /nfs/dbraw/zinc/80/88/65/344808865.db2.gz CZOJABWGLGSFLT-UHFFFAOYSA-N 0 0 161.204 1.667 10 30 ADEERN Cc1cc(C#N)ncc1F 238484980 344809009 /nfs/dbraw/zinc/80/90/09/344809009.db2.gz DUIFYTQUDNAJMI-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN Cc1cc(/C=N/O)c(O)c(CO)c1 238487968 344809123 /nfs/dbraw/zinc/80/91/23/344809123.db2.gz WAHAHNFVHWROFF-ONNFQVAWSA-N 0 0 181.191 1.001 10 30 ADEERN C=C1CCC[C@@]1(C)CO 238493493 344809256 /nfs/dbraw/zinc/80/92/56/344809256.db2.gz WQRDDSLGCMEHMB-QMMMGPOBSA-N 0 0 126.199 1.725 10 30 ADEERN C[C@@]1(CO)O[C@H]1CCc1ccccc1 238494953 344809377 /nfs/dbraw/zinc/80/93/77/344809377.db2.gz NHOUWQMMFUDTTO-RYUDHWBXSA-N 0 0 192.258 1.769 10 30 ADEERN Cc1cccc(C#N)c1CC#N 238499661 344809736 /nfs/dbraw/zinc/80/97/36/344809736.db2.gz BNTUKJQIGPHYMY-UHFFFAOYSA-N 0 0 156.188 1.933 10 30 ADEERN Cc1cnc(C#N)c(F)c1 238497556 344809813 /nfs/dbraw/zinc/80/98/13/344809813.db2.gz NIQVXPJQSKNFAD-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN C#CCC[C@H](O)C#C[Si](C)(C)C 238515235 344810053 /nfs/dbraw/zinc/81/00/53/344810053.db2.gz BEUFHFQQGKXUFB-JTQLQIEISA-N 0 0 180.323 1.642 10 30 ADEERN C[Si](C)(C)C#CC#CCCO 238512633 344810153 /nfs/dbraw/zinc/81/01/53/344810153.db2.gz KQTSMBOROSIPAN-UHFFFAOYSA-N 0 0 166.296 1.253 10 30 ADEERN Cc1ccc(N)c(C#CC(C)(C)O)c1 238508287 344810215 /nfs/dbraw/zinc/81/02/15/344810215.db2.gz RZNPDEKCPPODLE-UHFFFAOYSA-N 0 0 189.258 1.700 10 30 ADEERN C[Si](C)(C)C#C[C@@H]1CCCC(=O)N1 238515473 344810216 /nfs/dbraw/zinc/81/02/16/344810216.db2.gz RLOISLRTKJAFTF-VIFPVBQESA-N 0 0 195.338 1.536 10 30 ADEERN C#CCC[C@@H](O)C#C[Si](C)(C)C 238516139 344810439 /nfs/dbraw/zinc/81/04/39/344810439.db2.gz BEUFHFQQGKXUFB-SNVBAGLBSA-N 0 0 180.323 1.642 10 30 ADEERN N#Cc1cnc2n1CC(Cl)=CC2 238518373 344810446 /nfs/dbraw/zinc/81/04/46/344810446.db2.gz BWFOMKHUIQEJFB-UHFFFAOYSA-N 0 0 179.610 1.434 10 30 ADEERN Cc1c(N)cc(F)cc1CC#N 238518041 344810489 /nfs/dbraw/zinc/81/04/89/344810489.db2.gz TUARCELOTOFRJU-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN Cc1ccc(O)c(C#N)c1C 238522367 344810498 /nfs/dbraw/zinc/81/04/98/344810498.db2.gz MOUFFQPVISGTGB-UHFFFAOYSA-N 0 0 147.177 1.881 10 30 ADEERN Cc1c(N)ccc(CC#N)c1F 238519262 344810505 /nfs/dbraw/zinc/81/05/05/344810505.db2.gz VHSMJGLPYFRDQW-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN C#CCC(=O)Nc1ccc(C)cc1 238516983 344810557 /nfs/dbraw/zinc/81/05/57/344810557.db2.gz MXFDYYXADXXCJF-UHFFFAOYSA-N 0 0 173.215 1.957 10 30 ADEERN N#CCc1nccnc1OC(F)F 238532921 344811123 /nfs/dbraw/zinc/81/11/23/344811123.db2.gz VMVMYRIVBZCNNB-UHFFFAOYSA-N 0 0 185.133 1.144 10 30 ADEERN Cc1cc(C)c(C#N)c(CO)c1 238533437 344811157 /nfs/dbraw/zinc/81/11/57/344811157.db2.gz ZKXOGHIGVBPYNR-UHFFFAOYSA-N 0 0 161.204 1.667 10 30 ADEERN N#Cc1ccc(OC(F)(F)F)nc1 238533538 344811259 /nfs/dbraw/zinc/81/12/59/344811259.db2.gz DBASKARTZAOEGE-UHFFFAOYSA-N 0 0 188.108 1.852 10 30 ADEERN N#CCc1cncc(OC(F)F)n1 238532052 344811291 /nfs/dbraw/zinc/81/12/91/344811291.db2.gz AVZSVGASKVYVDB-UHFFFAOYSA-N 0 0 185.133 1.144 10 30 ADEERN N#Cc1cc(OC(F)F)ccn1 238531418 344811413 /nfs/dbraw/zinc/81/14/13/344811413.db2.gz NYPKYTGJZMIRKL-UHFFFAOYSA-N 0 0 170.118 1.555 10 30 ADEERN Cc1c(C#N)ccc(C=O)c1O 238534088 344811444 /nfs/dbraw/zinc/81/14/44/344811444.db2.gz MHVBTUMWUILVSC-UHFFFAOYSA-N 0 0 161.160 1.385 10 30 ADEERN N#Cc1cccc(OC(F)(F)F)n1 238535842 344811449 /nfs/dbraw/zinc/81/14/49/344811449.db2.gz HHPHYAPBMRDWIP-UHFFFAOYSA-N 0 0 188.108 1.852 10 30 ADEERN N#CCc1c(F)cccc1C#N 238538070 344811478 /nfs/dbraw/zinc/81/14/78/344811478.db2.gz KRONNMWGSHWWFF-UHFFFAOYSA-N 0 0 160.151 1.763 10 30 ADEERN C=CCNc1nc(C)nc(Cl)n1 238534161 344811481 /nfs/dbraw/zinc/81/14/81/344811481.db2.gz QZUVVBFNMIJXKN-UHFFFAOYSA-N 0 0 184.630 1.431 10 30 ADEERN N#Cc1cc(OC(F)(F)F)ccn1 238537504 344811544 /nfs/dbraw/zinc/81/15/44/344811544.db2.gz RMXXOLZTBWJOMT-UHFFFAOYSA-N 0 0 188.108 1.852 10 30 ADEERN N#Cc1ncccc1OC(F)(F)F 238537075 344811582 /nfs/dbraw/zinc/81/15/82/344811582.db2.gz YXOUCZRBSSPMGP-UHFFFAOYSA-N 0 0 188.108 1.852 10 30 ADEERN N#Cc1cnccc1OC(F)(F)F 238538917 344811636 /nfs/dbraw/zinc/81/16/36/344811636.db2.gz VOHIGMNRMRJGIM-UHFFFAOYSA-N 0 0 188.108 1.852 10 30 ADEERN N#Cc1cncc(OC(F)(F)F)n1 238543097 344811919 /nfs/dbraw/zinc/81/19/19/344811919.db2.gz JADIGOUOJZUWCW-UHFFFAOYSA-N 0 0 189.096 1.247 10 30 ADEERN Cc1ccc(C#N)n2ccnc12 238546667 344811976 /nfs/dbraw/zinc/81/19/76/344811976.db2.gz UMEDWHLRILZLKV-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN Cc1cccc(C2(C#N)CC2)n1 238546366 344812052 /nfs/dbraw/zinc/81/20/52/344812052.db2.gz VMMSKKCTWULBIP-UHFFFAOYSA-N 0 0 158.204 1.945 10 30 in-vitro ADEERN N#Cc1ccncc1OC(F)(F)F 238544271 344812077 /nfs/dbraw/zinc/81/20/77/344812077.db2.gz XASYAWXSXWCZBN-UHFFFAOYSA-N 0 0 188.108 1.852 10 30 ADEERN C#Cc1ccc(C)cc1O 238540392 344812080 /nfs/dbraw/zinc/81/20/80/344812080.db2.gz JWABHCZFSNCVBV-UHFFFAOYSA-N 0 0 132.162 1.682 10 30 ADEERN Cc1cncc(CCS)n1 238541180 344812082 /nfs/dbraw/zinc/81/20/82/344812082.db2.gz CNRAWYVIQKKOBR-UHFFFAOYSA-N 0 0 154.238 1.257 10 30 ADEERN C=CC(=O)C=C(C)Cl 238540445 344812115 /nfs/dbraw/zinc/81/21/15/344812115.db2.gz AEJGJQQMXXLYIO-UHFFFAOYSA-N 0 0 130.574 1.884 10 30 ADEERN N#Cc1cncc(OC(F)(F)F)c1 238542919 344812121 /nfs/dbraw/zinc/81/21/21/344812121.db2.gz ZCBLEVIARCVICE-UHFFFAOYSA-N 0 0 188.108 1.852 10 30 ADEERN N#Cc1nccnc1OC(F)(F)F 238550248 344812383 /nfs/dbraw/zinc/81/23/83/344812383.db2.gz OKEIPIDESIKKDD-UHFFFAOYSA-N 0 0 189.096 1.247 10 30 ADEERN N#CCc1cc2c[nH]nc2cn1 238552135 344812442 /nfs/dbraw/zinc/81/24/42/344812442.db2.gz NZOWFLWGUAMFMI-UHFFFAOYSA-N 0 0 158.164 1.024 10 30 ADEERN N#CC[C@@H]1OC(=O)c2c(F)cccc21 238552735 344812621 /nfs/dbraw/zinc/81/26/21/344812621.db2.gz UXHWRMVZPGAFFT-QMMMGPOBSA-N 0 0 191.161 1.951 10 30 ADEERN N#CC[C@H]1OC(=O)c2c(F)cccc21 238552567 344812640 /nfs/dbraw/zinc/81/26/40/344812640.db2.gz UXHWRMVZPGAFFT-MRVPVSSYSA-N 0 0 191.161 1.951 10 30 ADEERN N#C[C@@]1(c2ccccn2)CCOC1 238560137 344812756 /nfs/dbraw/zinc/81/27/56/344812756.db2.gz FCDDKRCIWOXMQJ-JTQLQIEISA-N 0 0 174.203 1.263 10 30 ADEERN N#C[C@@]1(c2cccnc2)CCOC1 238560163 344812807 /nfs/dbraw/zinc/81/28/07/344812807.db2.gz DBCVALLRPGCAGK-JTQLQIEISA-N 0 0 174.203 1.263 10 30 ADEERN C#Cc1nc(Cl)nc2cc[nH]c12 238561653 344812935 /nfs/dbraw/zinc/81/29/35/344812935.db2.gz NXPLDWDMOYBAGL-UHFFFAOYSA-N 0 0 177.594 1.593 10 30 ADEERN C=CCNC(=O)C1(C(F)(F)F)CC1 238555123 344812976 /nfs/dbraw/zinc/81/29/76/344812976.db2.gz NHNDWYMNUWOHQH-UHFFFAOYSA-N 0 0 193.168 1.631 10 30 ADEERN N#Cc1c[nH]c2nc(Cl)cnc12 238558708 344813025 /nfs/dbraw/zinc/81/30/25/344813025.db2.gz UHJRBWLXEBXFHF-UHFFFAOYSA-N 0 0 178.582 1.483 10 30 ADEERN O=C1C(Cl)=Cn2cccc21 238554993 344813028 /nfs/dbraw/zinc/81/30/28/344813028.db2.gz LIMHCGFYMFHFAY-UHFFFAOYSA-N 0 0 153.568 1.722 10 30 ADEERN N#Cc1ccncc1C(F)F 238560503 344813083 /nfs/dbraw/zinc/81/30/83/344813083.db2.gz QMBQEIBNDBYUSX-UHFFFAOYSA-N 0 0 154.119 1.891 10 30 ADEERN N#C[C@@H]1CCCN(c2cccnn2)C1 238558738 344813119 /nfs/dbraw/zinc/81/31/19/344813119.db2.gz BDKGMCOAHKULFI-VIFPVBQESA-N 0 0 188.234 1.217 10 30 ADEERN N#C[C@]1(c2ccccn2)CCOC1 238565518 344813438 /nfs/dbraw/zinc/81/34/38/344813438.db2.gz FCDDKRCIWOXMQJ-SNVBAGLBSA-N 0 0 174.203 1.263 10 30 ADEERN N#Cc1ccc(NC(N)=S)cc1F 238576854 344813755 /nfs/dbraw/zinc/81/37/55/344813755.db2.gz FWTOCLMRIRYLEV-UHFFFAOYSA-N 0 0 195.222 1.353 10 30 ADEERN N#Cc1ccc([O-])c([C@@H]([NH3+])CF)c1 238572505 344813887 /nfs/dbraw/zinc/81/38/87/344813887.db2.gz FMBVDHYCQATDDU-QMMMGPOBSA-N 0 0 180.182 1.233 10 30 ADEERN N#Cc1ccc(N)c(O)c1Cl 238577733 344813891 /nfs/dbraw/zinc/81/38/91/344813891.db2.gz KJYCYPIEUDAMOU-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#Cc1cc(F)c2nccn2c1 238580880 344814239 /nfs/dbraw/zinc/81/42/39/344814239.db2.gz DQPDTFHJGBYVBR-UHFFFAOYSA-N 0 0 161.139 1.345 10 30 ADEERN N#Cc1cnn(CCc2ccccc2)c1 238581324 344814242 /nfs/dbraw/zinc/81/42/42/344814242.db2.gz FMYVBPOZMRWEOK-UHFFFAOYSA-N 0 0 197.241 1.997 10 30 ADEERN O=C1C=C(c2cscn2)CC1 238583799 344814244 /nfs/dbraw/zinc/81/42/44/344814244.db2.gz HWHNCZPJYQHTTR-UHFFFAOYSA-N 0 0 165.217 1.889 10 30 ADEERN N#Cc1cnn(Cc2cccs2)c1 238581469 344814322 /nfs/dbraw/zinc/81/43/22/344814322.db2.gz KNILPSBKMDHTSU-UHFFFAOYSA-N 0 0 189.243 1.865 10 30 ADEERN N#CCc1ccc(N)cc1[N+](=O)[O-] 238585015 344814583 /nfs/dbraw/zinc/81/45/83/344814583.db2.gz FZRMYXDVEFWWPV-UHFFFAOYSA-N 0 0 177.163 1.243 10 30 ADEERN N#Cc1nc(Cl)ccc1C=O 238590335 344814635 /nfs/dbraw/zinc/81/46/35/344814635.db2.gz FQYQAHXXJIXPIZ-UHFFFAOYSA-N 0 0 166.567 1.419 10 30 ADEERN N#Cc1cnc(CC2CCC2)nc1N 238590153 344814660 /nfs/dbraw/zinc/81/46/60/344814660.db2.gz UNAWMMBIOUTVQW-UHFFFAOYSA-N 0 0 188.234 1.273 10 30 ADEERN N#CCc1cnc(F)c(F)c1 238587721 344814708 /nfs/dbraw/zinc/81/47/08/344814708.db2.gz GYCQFMGBZWBWPF-UHFFFAOYSA-N 0 0 154.119 1.426 10 30 ADEERN N#Cc1ccc(C2CCC2)nc1N 238589867 344814745 /nfs/dbraw/zinc/81/47/45/344814745.db2.gz VEGPMRHAWIBXSU-UHFFFAOYSA-N 0 0 173.219 1.803 10 30 ADEERN C#CC[C@]1(C#N)CCCC1=O 238589012 344814761 /nfs/dbraw/zinc/81/47/61/344814761.db2.gz ZOGAYKWZKOFQSS-SECBINFHSA-N 0 0 147.177 1.273 10 30 ADEERN C#CC[C@@]1(C#N)CCCC1=O 238586632 344814772 /nfs/dbraw/zinc/81/47/72/344814772.db2.gz ZOGAYKWZKOFQSS-VIFPVBQESA-N 0 0 147.177 1.273 10 30 ADEERN N#Cc1cnc(F)s1 238594760 344814869 /nfs/dbraw/zinc/81/48/69/344814869.db2.gz CCCREIALHKYZKT-UHFFFAOYSA-N 0 0 128.131 1.154 10 30 ADEERN N#Cc1cnc(F)c(Cl)c1 238594651 344814878 /nfs/dbraw/zinc/81/48/78/344814878.db2.gz CSAHEVBNRDUCIF-UHFFFAOYSA-N 0 0 156.547 1.746 10 30 ADEERN N#Cc1ccc(CON)cc1F 238595039 344814942 /nfs/dbraw/zinc/81/49/42/344814942.db2.gz DFUQFXOUQQJMQY-UHFFFAOYSA-N 0 0 166.155 1.088 10 30 ADEERN N#CCc1cc(N)ccc1[N+](=O)[O-] 238602818 344815286 /nfs/dbraw/zinc/81/52/86/344815286.db2.gz QNPRDZKIKNIJTL-UHFFFAOYSA-N 0 0 177.163 1.243 10 30 ADEERN C#Cc1cccc2c1CCC2=O 238603141 344815323 /nfs/dbraw/zinc/81/53/23/344815323.db2.gz YBLIAFAGUDAKNJ-UHFFFAOYSA-N 0 0 156.184 1.797 10 30 ADEERN O=CCCC1CC=CC1 238606512 344815377 /nfs/dbraw/zinc/81/53/77/344815377.db2.gz ZQEDLTKNNXVWAG-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN N#Cc1cccc2c1OCC2=O 238608559 344815683 /nfs/dbraw/zinc/81/56/83/344815683.db2.gz CPFFOAQMOVVJBK-UHFFFAOYSA-N 0 0 159.144 1.133 10 30 ADEERN N#Cc1c(F)ccc2[nH]c(N)nc12 238610126 344815691 /nfs/dbraw/zinc/81/56/91/344815691.db2.gz RKOJMFXYTHHWFA-UHFFFAOYSA-N 0 0 176.154 1.156 10 30 ADEERN N#Cc1c(Cl)cccc1C(N)=O 238625452 344815924 /nfs/dbraw/zinc/81/59/24/344815924.db2.gz QHUPHGDGZOCHAG-UHFFFAOYSA-N 0 0 180.594 1.311 10 30 ADEERN N#CCc1cccc(N)c1Cl 238621002 344815962 /nfs/dbraw/zinc/81/59/62/344815962.db2.gz DEMMGMFNESEFRY-UHFFFAOYSA-N 0 0 166.611 1.988 10 30 ADEERN N#Cc1ccc(F)c2c1C(=O)CCO2 238621786 344815987 /nfs/dbraw/zinc/81/59/87/344815987.db2.gz HIUGMEVKXNHRED-UHFFFAOYSA-N 0 0 191.161 1.663 10 30 ADEERN N#Cc1ccc(F)nc1Cl 238621575 344816032 /nfs/dbraw/zinc/81/60/32/344816032.db2.gz DZRQQFHTICZWJJ-UHFFFAOYSA-N 0 0 156.547 1.746 10 30 ADEERN N#CCc1cccc(N)c1[N+](=O)[O-] 238621064 344816035 /nfs/dbraw/zinc/81/60/35/344816035.db2.gz XPSFBWAOKIFGLT-UHFFFAOYSA-N 0 0 177.163 1.243 10 30 ADEERN N#Cc1cccc(C(N)=O)c1Cl 238624862 344816079 /nfs/dbraw/zinc/81/60/79/344816079.db2.gz KGZNVSZZFXPQDD-UHFFFAOYSA-N 0 0 180.594 1.311 10 30 ADEERN N#Cc1cc(Cl)ccc1C(N)=O 238621225 344816112 /nfs/dbraw/zinc/81/61/12/344816112.db2.gz KPIYDWUVILVQCY-UHFFFAOYSA-N 0 0 180.594 1.311 10 30 ADEERN O=CCc1ccc2c(c1)COC2 238624673 344816136 /nfs/dbraw/zinc/81/61/36/344816136.db2.gz BLGFALZFEBMZSX-UHFFFAOYSA-N 0 0 162.188 1.458 10 30 ADEERN N#CCc1c(N)cccc1Cl 238622506 344816145 /nfs/dbraw/zinc/81/61/45/344816145.db2.gz WHYUEVAIJMPJNQ-UHFFFAOYSA-N 0 0 166.611 1.988 10 30 ADEERN N#CCc1c(N)cccc1[N+](=O)[O-] 238626161 344816383 /nfs/dbraw/zinc/81/63/83/344816383.db2.gz MDEPJFURMUZQHW-UHFFFAOYSA-N 0 0 177.163 1.243 10 30 ADEERN C#CCOC(=O)Nc1cccc(N)c1 238626868 344816452 /nfs/dbraw/zinc/81/64/52/344816452.db2.gz ODSGFZCOFMOVEI-UHFFFAOYSA-N 0 0 190.202 1.451 10 30 ADEERN N#C[C@H]1CC[C@@H](C=O)C1 238643783 344816674 /nfs/dbraw/zinc/81/66/74/344816674.db2.gz AWXZMPOLKTUWKQ-NKWVEPMBSA-N 0 0 123.155 1.125 10 30 ADEERN N#Cc1cccc([C@H](N)C(F)F)c1 238642024 344816769 /nfs/dbraw/zinc/81/67/69/344816769.db2.gz ZSULWLYCLUNADY-QMMMGPOBSA-N 0 0 182.173 1.823 10 30 ADEERN C=C(C#CC1CC1)CCO 238636192 344816802 /nfs/dbraw/zinc/81/68/02/344816802.db2.gz TYEBXPNIOLVQRU-UHFFFAOYSA-N 0 0 136.194 1.338 10 30 ADEERN O=C[C@@H]1C[C@H]2CCCC[C@@H]2O1 238651651 344817009 /nfs/dbraw/zinc/81/70/09/344817009.db2.gz FWRUSFRJVUYSIJ-VGMNWLOBSA-N 0 0 154.209 1.533 10 30 ADEERN O=C[C@@H]1C[C@@H]2CCCC[C@@H]2O1 238651056 344817012 /nfs/dbraw/zinc/81/70/12/344817012.db2.gz FWRUSFRJVUYSIJ-CIUDSAMLSA-N 0 0 154.209 1.533 10 30 ADEERN N#CCc1cc(N)cc([N+](=O)[O-])c1 238655595 344817518 /nfs/dbraw/zinc/81/75/18/344817518.db2.gz JWHPZIYWZIKPRD-UHFFFAOYSA-N 0 0 177.163 1.243 10 30 ADEERN O=CC[C@@H]1CC1(F)F 238668391 344817620 /nfs/dbraw/zinc/81/76/20/344817620.db2.gz UKUFFRFIQQDRFB-SCSAIBSYSA-N 0 0 120.098 1.231 10 30 ADEERN O=CC[C@H]1CC1(F)F 238667754 344817701 /nfs/dbraw/zinc/81/77/01/344817701.db2.gz UKUFFRFIQQDRFB-BYPYZUCNSA-N 0 0 120.098 1.231 10 30 ADEERN N#CCc1cc(N)cc(Cl)c1 238671646 344818048 /nfs/dbraw/zinc/81/80/48/344818048.db2.gz LMTGSVGBFFIPJR-UHFFFAOYSA-N 0 0 166.611 1.988 10 30 ADEERN N#Cc1cc(N)cc(Cl)n1 238676833 344818146 /nfs/dbraw/zinc/81/81/46/344818146.db2.gz CFTASKUDKQCRKF-UHFFFAOYSA-N 0 0 153.572 1.189 10 30 ADEERN N#Cc1ccc(F)cc1C#CCO 238676211 344818160 /nfs/dbraw/zinc/81/81/60/344818160.db2.gz RAEXZKZIQIJYCG-UHFFFAOYSA-N 0 0 175.162 1.041 10 30 ADEERN OCCC[C@@H](O)C#Cc1ccccc1 238675906 344818183 /nfs/dbraw/zinc/81/81/83/344818183.db2.gz RAFLVLXIZLDJEB-GFCCVEGCSA-N 0 0 190.242 1.172 10 30 ADEERN N#Cc1cc(Cl)ccc1C#CCO 238676580 344818241 /nfs/dbraw/zinc/81/82/41/344818241.db2.gz XBFLDKYAQSMNKL-UHFFFAOYSA-N 0 0 191.617 1.555 10 30 ADEERN C=C(CO)c1ccc2c(c1)OCO2 238682849 344818576 /nfs/dbraw/zinc/81/85/76/344818576.db2.gz FTCJWBPMCYDERA-UHFFFAOYSA-N 0 0 178.187 1.421 10 30 ADEERN C=C(CO)c1ccc(C#N)cc1 238682581 344818586 /nfs/dbraw/zinc/81/85/86/344818586.db2.gz OTLSGGFPZKCSMD-UHFFFAOYSA-N 0 0 159.188 1.564 10 30 ADEERN C=C[C@@H](O)c1ncccc1Cl 238690563 344819284 /nfs/dbraw/zinc/81/92/84/344819284.db2.gz ZWAMYJHWXYTUJD-SSDOTTSWSA-N 0 0 169.611 1.954 10 30 ADEERN N#Cc1ccc2cc(O)cnc2c1 238692527 344819312 /nfs/dbraw/zinc/81/93/12/344819312.db2.gz HBRJGVIARJWBMM-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN O=CC1(CO)CCCCCCC1 238696128 344819533 /nfs/dbraw/zinc/81/95/33/344819533.db2.gz JVTRSJKHUKGSKA-UHFFFAOYSA-N 0 0 170.252 1.908 10 30 ADEERN C#C[C@@]1(CO)CCc2ccccc21 238696144 344819561 /nfs/dbraw/zinc/81/95/61/344819561.db2.gz KPHIKZWEXIXXMX-LBPRGKRZSA-N 0 0 172.227 1.496 10 30 ADEERN C=CC1(CO)CCCC1 238696051 344819614 /nfs/dbraw/zinc/81/96/14/344819614.db2.gz LLUDFDHARYESKL-UHFFFAOYSA-N 0 0 126.199 1.725 10 30 ADEERN O=CC1(CO)CCCCCC1 238696109 344819684 /nfs/dbraw/zinc/81/96/84/344819684.db2.gz OAKLMXBKKSAULF-UHFFFAOYSA-N 0 0 156.225 1.518 10 30 ADEERN N#Cc1cc(C=O)c([O-])cc1F 238694835 344819736 /nfs/dbraw/zinc/81/97/36/344819736.db2.gz HHFHSKVZYNGWPX-UHFFFAOYSA-N 0 0 165.123 1.215 10 30 ADEERN N#CCc1cc(O)cc(F)c1 238697996 344820045 /nfs/dbraw/zinc/82/00/45/344820045.db2.gz YPDCRCZFZOSUMK-UHFFFAOYSA-N 0 0 151.140 1.597 10 30 ADEERN C=C=CC[C@@H](O)[C@@H]1C=CC(=O)C1 238698729 344820073 /nfs/dbraw/zinc/82/00/73/344820073.db2.gz XHGRLCKUKLVVGZ-PSASIEDQSA-N 0 0 164.204 1.224 10 30 ADEERN C=C=CC[C@@H](O)[C@H]1C=CC(=O)C1 238698712 344820165 /nfs/dbraw/zinc/82/01/65/344820165.db2.gz XHGRLCKUKLVVGZ-WCBMZHEXSA-N 0 0 164.204 1.224 10 30 ADEERN N#Cc1cccc(C(F)F)n1 238702080 344820270 /nfs/dbraw/zinc/82/02/70/344820270.db2.gz HVBGQEGHUSCWEO-UHFFFAOYSA-N 0 0 154.119 1.891 10 30 ADEERN C#C[C@]1(CO)CCc2ccccc21 238698289 344820278 /nfs/dbraw/zinc/82/02/78/344820278.db2.gz KPHIKZWEXIXXMX-GFCCVEGCSA-N 0 0 172.227 1.496 10 30 ADEERN N#CCc1ccc([N+](=O)[O-])cc1O 238704513 344820635 /nfs/dbraw/zinc/82/06/35/344820635.db2.gz CWWGAGXXCWGOKN-UHFFFAOYSA-N 0 0 178.147 1.366 10 30 ADEERN N#Cc1ccc(OC(F)F)cc1O 238708262 344820659 /nfs/dbraw/zinc/82/06/59/344820659.db2.gz BBIHKAVTTCDAFO-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN N#Cc1ccc2[nH]cccc-2c1=O 238713265 344821026 /nfs/dbraw/zinc/82/10/26/344821026.db2.gz TUAWBBDJTWGKII-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN O=C1C=CC(O)=C2C(=O)C=CC=C12 238710760 344821068 /nfs/dbraw/zinc/82/10/68/344821068.db2.gz BQPWMLWDMSYDCO-UHFFFAOYSA-N 0 0 174.155 1.003 10 30 ADEERN N#Cc1cc(CO)c(F)cc1F 238715075 344821077 /nfs/dbraw/zinc/82/10/77/344821077.db2.gz RTYDDIYRSQHVBR-UHFFFAOYSA-N 0 0 169.130 1.329 10 30 ADEERN N#CCc1ccc(O)cc1[N+](=O)[O-] 238715218 344821173 /nfs/dbraw/zinc/82/11/73/344821173.db2.gz RAJDODRBNMYPAM-UHFFFAOYSA-N 0 0 178.147 1.366 10 30 ADEERN N#Cc1ccc(O)cc1OC(F)F 238712049 344821178 /nfs/dbraw/zinc/82/11/78/344821178.db2.gz IBVVGGNSTRGQOF-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN N#Cc1cc(=O)cc2[nH]cccc1-2 238717002 344821182 /nfs/dbraw/zinc/82/11/82/344821182.db2.gz RYHZVOWPUZYUOA-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN C#Cc1ccc(O)c(C#N)c1 238711837 344821226 /nfs/dbraw/zinc/82/12/26/344821226.db2.gz QZFPNJDTPNFACQ-UHFFFAOYSA-N 0 0 143.145 1.245 10 30 ADEERN N#Cc1ccc(O)c(OC(F)F)c1 238712213 344821229 /nfs/dbraw/zinc/82/12/29/344821229.db2.gz ZSXSJLQOJGXPND-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN N#CCc1ccc(O)cc1C#N 238715126 344821234 /nfs/dbraw/zinc/82/12/34/344821234.db2.gz MFLHJEVZMKQLKF-UHFFFAOYSA-N 0 0 158.160 1.330 10 30 ADEERN N#Cc1ccc(Cl)cc1CO 238719914 344821505 /nfs/dbraw/zinc/82/15/05/344821505.db2.gz OTHAEXXRRWEHQK-UHFFFAOYSA-N 0 0 167.595 1.704 10 30 ADEERN N#CCc1c(O)cccc1C#N 238723360 344821547 /nfs/dbraw/zinc/82/15/47/344821547.db2.gz SGEPEJQJKPOZDG-UHFFFAOYSA-N 0 0 158.160 1.330 10 30 ADEERN N#Cc1cc(O)ccc1OC(F)F 238721318 344821568 /nfs/dbraw/zinc/82/15/68/344821568.db2.gz NLBSHZJVVYCEPC-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN N#CCc1cccc(O)c1C#N 238723956 344821573 /nfs/dbraw/zinc/82/15/73/344821573.db2.gz RHPPRAJJNWBGBO-UHFFFAOYSA-N 0 0 158.160 1.330 10 30 ADEERN C=C[C@H](O)c1ncccc1Cl 238722042 344821624 /nfs/dbraw/zinc/82/16/24/344821624.db2.gz ZWAMYJHWXYTUJD-ZETCQYMHSA-N 0 0 169.611 1.954 10 30 ADEERN N#Cc1cccc(O)c1OC(F)F 238723398 344821632 /nfs/dbraw/zinc/82/16/32/344821632.db2.gz HRGFFUFPUGNXCR-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN N#Cc1cc(OC(F)F)ccc1O 238721397 344821675 /nfs/dbraw/zinc/82/16/75/344821675.db2.gz WRHVBBBUYDFIJS-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN C=CCOc1ccc(O)c(C=O)c1 238721488 344821684 /nfs/dbraw/zinc/82/16/84/344821684.db2.gz BLTLQUJPPMIUIY-UHFFFAOYSA-N 0 0 178.187 1.770 10 30 ADEERN N#CCc1cccc(C#N)c1O 238717269 344821711 /nfs/dbraw/zinc/82/17/11/344821711.db2.gz ADTLBOHJLVUXTO-UHFFFAOYSA-N 0 0 158.160 1.330 10 30 ADEERN N#Cc1c(F)cccc1CO 238727112 344821912 /nfs/dbraw/zinc/82/19/12/344821912.db2.gz DTVDIVSUVSTOMD-UHFFFAOYSA-N 0 0 151.140 1.190 10 30 ADEERN N#Cc1cc2ccc[nH]c-2cc1=O 238725275 344821926 /nfs/dbraw/zinc/82/19/26/344821926.db2.gz XMOBKXQAIWCJLY-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#Cc1cccc(CO)c1Cl 238726948 344821942 /nfs/dbraw/zinc/82/19/42/344821942.db2.gz HSYKMYFMZAAFCT-UHFFFAOYSA-N 0 0 167.595 1.704 10 30 ADEERN N#Cc1cc2ncccc2cc1O 238725103 344821989 /nfs/dbraw/zinc/82/19/89/344821989.db2.gz CKDLRLJPLPOTFQ-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#Cc1c(O)cccc1OC(F)F 238725379 344822047 /nfs/dbraw/zinc/82/20/47/344822047.db2.gz RPYPADCBDBDAPS-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN N#Cc1ccnc2cccc(O)c12 238726932 344822058 /nfs/dbraw/zinc/82/20/58/344822058.db2.gz IOFAKOGYURFCSM-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#CCc1cccc(O)c1F 238723982 344822082 /nfs/dbraw/zinc/82/20/82/344822082.db2.gz JMKNPZCPLOWEMJ-UHFFFAOYSA-N 0 0 151.140 1.597 10 30 ADEERN N#Cc1cccc(OC(F)F)c1O 238726516 344822202 /nfs/dbraw/zinc/82/22/02/344822202.db2.gz YGROCXAQZMONOI-UHFFFAOYSA-N 0 0 185.129 1.865 10 30 ADEERN N#Cc1cc2[nH]cccc-2c(=O)c1 238727731 344822455 /nfs/dbraw/zinc/82/24/55/344822455.db2.gz VBULYZAVDYBLOG-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN N#Cc1cc(O)c2ncccc2c1 238727728 344822499 /nfs/dbraw/zinc/82/24/99/344822499.db2.gz MKAFLHLIONROCG-UHFFFAOYSA-N 0 0 170.171 1.812 10 30 ADEERN C=CCC[C@H](O)CC/C=C/C(=O)OC 238801931 344822756 /nfs/dbraw/zinc/82/27/56/344822756.db2.gz MACXUGQMHBCYIP-ZKXNXJMVSA-N 0 0 198.262 1.823 10 30 ADEERN C[C@@H]1CC[C@](C)(C=O)O1 238804510 344822775 /nfs/dbraw/zinc/82/27/75/344822775.db2.gz BJENXHUOMUWDKJ-RNFRBKRXSA-N 0 0 128.171 1.143 10 30 ADEERN COC(=O)c1c(O)ccc(C#N)c1C 238802541 344822794 /nfs/dbraw/zinc/82/27/94/344822794.db2.gz WWUACPAHADEEON-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN C=CCC[C@@H](O)CC/C=C/C(=O)OC 238801940 344822918 /nfs/dbraw/zinc/82/29/18/344822918.db2.gz MACXUGQMHBCYIP-OLKPEBQYSA-N 0 0 198.262 1.823 10 30 ADEERN C[C@@H]1CC[C@@](C)(C=O)O1 238803535 344822977 /nfs/dbraw/zinc/82/29/77/344822977.db2.gz BJENXHUOMUWDKJ-RQJHMYQMSA-N 0 0 128.171 1.143 10 30 ADEERN C[C@H]1COC[C@@H](C)[C@@H]1S 247972352 344827149 /nfs/dbraw/zinc/82/71/49/344827149.db2.gz SVOSPKXTQSDJLZ-ZMONIFLSSA-N 0 0 146.255 1.587 10 30 ADEERN CCN(C[C@@H]1CCCO1)[C@H](C)C#N 249819067 344827824 /nfs/dbraw/zinc/82/78/24/344827824.db2.gz KJJIWJJNZABYDA-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN CCN(C[C@H]1CCCO1)[C@H](C)C#N 249819063 344827936 /nfs/dbraw/zinc/82/79/36/344827936.db2.gz KJJIWJJNZABYDA-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN COCCN(C)[C@@H]1CCC[C@H]1C#N 249993341 344829326 /nfs/dbraw/zinc/82/93/26/344829326.db2.gz OSBZSXJNMQAHHF-VHSXEESVSA-N 0 0 182.267 1.257 10 30 ADEERN CCN(CC#N)[C@H]1CCCCC[C@H]1O 250058701 344829396 /nfs/dbraw/zinc/82/93/96/344829396.db2.gz OOFCBYRSJQNBIM-WDEREUQCSA-N 0 0 196.294 1.525 10 30 ADEERN CN(CCC#N)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 249999235 344829483 /nfs/dbraw/zinc/82/94/83/344829483.db2.gz QQTMXJSVHFQRPW-ILWJIGKKSA-N 0 0 192.262 1.405 10 30 ADEERN COCCN(C)[C@H]1CCC[C@H]1C#N 249993336 344829490 /nfs/dbraw/zinc/82/94/90/344829490.db2.gz OSBZSXJNMQAHHF-UWVGGRQHSA-N 0 0 182.267 1.257 10 30 ADEERN CCN(CC#N)[C@@H]1CCCCC[C@H]1O 250058699 344829508 /nfs/dbraw/zinc/82/95/08/344829508.db2.gz OOFCBYRSJQNBIM-GHMZBOCLSA-N 0 0 196.294 1.525 10 30 ADEERN COCCC[N@H+](C)[C@H]1CCC[C@H]1C#N 249999638 344829574 /nfs/dbraw/zinc/82/95/74/344829574.db2.gz QZGYWOZBJGGOSH-QWRGUYRKSA-N 0 0 196.294 1.647 10 30 ADEERN CN(CC#N)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250352345 344832250 /nfs/dbraw/zinc/83/22/50/344832250.db2.gz ATPOIBAZGYZJGJ-AYMMMOKOSA-N 0 0 178.235 1.014 10 30 ADEERN COC(=O)C#C[C@@H]1[C@H]2CCC[C@H]21 250364357 344832635 /nfs/dbraw/zinc/83/26/35/344832635.db2.gz IHYMBFORLGOZRM-BRPSZJMVSA-N 0 0 164.204 1.209 10 30 ADEERN CN(CC#N)[C@H]1CCCCC[C@H]1O 250386718 344833066 /nfs/dbraw/zinc/83/30/66/344833066.db2.gz KGLKXXHDIXFSRK-VHSXEESVSA-N 0 0 182.267 1.135 10 30 ADEERN CN(CC#N)[C@@H]1CCCCC[C@H]1O 250386717 344833091 /nfs/dbraw/zinc/83/30/91/344833091.db2.gz KGLKXXHDIXFSRK-NXEZZACHSA-N 0 0 182.267 1.135 10 30 ADEERN C=CCN(C)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250382196 344833290 /nfs/dbraw/zinc/83/32/90/344833290.db2.gz JNKAPGVQTWGZQX-ILWJIGKKSA-N 0 0 179.263 1.677 10 30 ADEERN CC#CC[C@H](O)[C@@H]1C[C@H]1C 250515070 344835078 /nfs/dbraw/zinc/83/50/78/344835078.db2.gz FZSNRCXNYLENTG-HLTSFMKQSA-N 0 0 138.210 1.417 10 30 ADEERN CCO[C@H]1CCCN([C@H](C)C#N)C1 250499801 344835152 /nfs/dbraw/zinc/83/51/52/344835152.db2.gz KTWZBGUYZALITL-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN CC#CC[C@H](O)[C@H]1C[C@H]1C 250515080 344835181 /nfs/dbraw/zinc/83/51/81/344835181.db2.gz FZSNRCXNYLENTG-VGMNWLOBSA-N 0 0 138.210 1.417 10 30 ADEERN CCOc1cccc(C=NO)c1 250526519 344835605 /nfs/dbraw/zinc/83/56/05/344835605.db2.gz XPNGUTFZPFILTJ-UHFFFAOYSA-N 0 0 165.192 1.893 10 30 ADEERN CC(C)[S@](=O)[C@H]1CCC[C@H]1C#N 250573706 344836324 /nfs/dbraw/zinc/83/63/24/344836324.db2.gz MRDUREJZTKJEGR-AUTRQRHGSA-N 0 0 185.292 1.836 10 30 ADEERN CC(C)[S@](=O)[C@@H]1CCC[C@H]1C#N 250573707 344836556 /nfs/dbraw/zinc/83/65/56/344836556.db2.gz MRDUREJZTKJEGR-SBMIAAHKSA-N 0 0 185.292 1.836 10 30 ADEERN N#CCCCNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250623405 344837408 /nfs/dbraw/zinc/83/74/08/344837408.db2.gz ANRSTQALHBWURK-ILWJIGKKSA-N 0 0 192.262 1.452 10 30 ADEERN N#CCC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250625060 344837637 /nfs/dbraw/zinc/83/76/37/344837637.db2.gz BCPGMUICTRPJJN-RNLVFQAGSA-N 0 0 149.193 1.515 10 30 ADEERN CCN[C@@]1(C#N)C[C@H](C)O[C@H](C)C1 250671409 344839242 /nfs/dbraw/zinc/83/92/42/344839242.db2.gz SQEYMCPXHJCIGA-ILWJIGKKSA-N 0 0 182.267 1.446 10 30 ADEERN O=C[C@@H]1CC[C@@H]2C[C@H]12 250682291 344839804 /nfs/dbraw/zinc/83/98/04/344839804.db2.gz YZQIORXABXCMKQ-VQVTYTSYSA-N 0 0 110.156 1.231 10 30 ADEERN CCCN[C@@]1(C#N)C[C@H](C)O[C@H](C)C1 250745221 344840446 /nfs/dbraw/zinc/84/04/46/344840446.db2.gz DGLVQMFEARHEEX-JGPRNRPPSA-N 0 0 196.294 1.836 10 30 ADEERN N#C[C@@H]1CCCCN1C[C@H]1CCOC1 250800651 344841393 /nfs/dbraw/zinc/84/13/93/344841393.db2.gz BLBZUQBAGGCMCX-MNOVXSKESA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@H]1CCCCN1C[C@H]1CCOC1 250800650 344841446 /nfs/dbraw/zinc/84/14/46/344841446.db2.gz BLBZUQBAGGCMCX-GHMZBOCLSA-N 0 0 194.278 1.401 10 30 ADEERN CC1(C)CCSCC1=NO 250801068 344841541 /nfs/dbraw/zinc/84/15/41/344841541.db2.gz OSEFJUUCBCLMNM-UHFFFAOYSA-N 0 0 159.254 1.980 10 30 ADEERN N#C[C@@H]1[C@H]2CCCC[C@H]21 250836548 344842355 /nfs/dbraw/zinc/84/23/55/344842355.db2.gz KZCRZBKGLYTHQX-JIGDXULJSA-N 0 0 121.183 1.946 10 30 ADEERN N#CCC(=O)[C@@H]1[C@H]2CCCC[C@H]21 250942279 344843390 /nfs/dbraw/zinc/84/33/90/344843390.db2.gz ZTGIZRPVJSXZET-MBTKJCJQSA-N 0 0 163.220 1.905 10 30 ADEERN C[S@](=O)[C@@H]1CCC[C@H]1C#N 250950705 344843649 /nfs/dbraw/zinc/84/36/49/344843649.db2.gz OTUVUXSKLTZSHW-PJKMHFRUSA-N 0 0 157.238 1.057 10 30 ADEERN C[C@@H](C#N)N1CCCC[C@H]1C#N 251018812 344843827 /nfs/dbraw/zinc/84/38/27/344843827.db2.gz CAPCDNKSSASENT-IUCAKERBSA-N 0 0 163.224 1.277 10 30 ADEERN C[C@@H](C#N)C(=O)[C@@H]1[C@H]2CCC[C@H]21 251014845 344843860 /nfs/dbraw/zinc/84/38/60/344843860.db2.gz AERZDGXIEWCLGU-RBXMUDONSA-N 0 0 163.220 1.761 10 30 ADEERN C[C@H](C#N)C(=O)[C@@H]1[C@H]2CCC[C@H]21 251014839 344843926 /nfs/dbraw/zinc/84/39/26/344843926.db2.gz AERZDGXIEWCLGU-HXFLIBJXSA-N 0 0 163.220 1.761 10 30 ADEERN C[C@H](C#N)N1CCCC[C@H]1C#N 251018810 344843929 /nfs/dbraw/zinc/84/39/29/344843929.db2.gz CAPCDNKSSASENT-BDAKNGLRSA-N 0 0 163.224 1.277 10 30 ADEERN C[C@H](C#N)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251027551 344844686 /nfs/dbraw/zinc/84/46/86/344844686.db2.gz IGVMNCZIZYYZOJ-LURQLKTLSA-N 0 0 163.220 1.761 10 30 ADEERN C[C@@H](C#N)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251027552 344844793 /nfs/dbraw/zinc/84/47/93/344844793.db2.gz IGVMNCZIZYYZOJ-MAUMQABQSA-N 0 0 163.220 1.761 10 30 ADEERN CC(C)(C#N)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251045591 344845103 /nfs/dbraw/zinc/84/51/03/344845103.db2.gz MUOPNIZDQKNRFH-AYMMMOKOSA-N 0 0 192.262 1.451 10 30 ADEERN C[C@H](C#N)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251061029 344845780 /nfs/dbraw/zinc/84/57/80/344845780.db2.gz VPICDHZSXQIOQM-LURQLKTLSA-N 0 0 178.235 1.061 10 30 ADEERN C[C@H](C#N)NC(=O)[C@@H]1[C@H]2CCC[C@H]21 251059557 344845797 /nfs/dbraw/zinc/84/57/97/344845797.db2.gz VDHGKOLOGJGHQJ-HXFLIBJXSA-N 0 0 178.235 1.061 10 30 ADEERN C[C@@H](C#N)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251061032 344845805 /nfs/dbraw/zinc/84/58/05/344845805.db2.gz VPICDHZSXQIOQM-MAUMQABQSA-N 0 0 178.235 1.061 10 30 ADEERN CC(C)(C#N)NC(=O)[C@@H]1[C@H]2CCC[C@H]21 251074203 344845953 /nfs/dbraw/zinc/84/59/53/344845953.db2.gz UAWHMXKKSUVWHG-BRPSZJMVSA-N 0 0 192.262 1.451 10 30 ADEERN C[C@@H](C#N)CN(C)[C@H]1CCCC(=O)C1 251071272 344845976 /nfs/dbraw/zinc/84/59/76/344845976.db2.gz FNTWKCCOTCOQTC-UWVGGRQHSA-N 0 0 194.278 1.590 10 30 ADEERN C[C@H](O)[C@H](C)N1CCCC[C@H]1C#N 251079147 344845982 /nfs/dbraw/zinc/84/59/82/344845982.db2.gz VJTFEWRYPHETRG-GUBZILKMSA-N 0 0 182.267 1.134 10 30 ADEERN C[C@H](O)[C@@H](C)N1CCCC[C@H]1C#N 251079150 344846034 /nfs/dbraw/zinc/84/60/34/344846034.db2.gz VJTFEWRYPHETRG-UTLUCORTSA-N 0 0 182.267 1.134 10 30 ADEERN C[C@H](C#N)CN(C)[C@H]1CCCCC1=O 251080388 344846160 /nfs/dbraw/zinc/84/61/60/344846160.db2.gz HNDNMCDKMHRAPS-ZJUUUORDSA-N 0 0 194.278 1.590 10 30 ADEERN CO[C@@H]1CCC[C@H]1N[C@H](C)C#N 251072757 344846168 /nfs/dbraw/zinc/84/61/68/344846168.db2.gz ZEUXEMLIJOMLNW-IWSPIJDZSA-N 0 0 168.240 1.056 10 30 ADEERN C[C@@H](C#N)CN(C)[C@H]1CCCCC1=O 251080385 344846180 /nfs/dbraw/zinc/84/61/80/344846180.db2.gz HNDNMCDKMHRAPS-UWVGGRQHSA-N 0 0 194.278 1.590 10 30 ADEERN C#CC(C)(C)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251078255 344846203 /nfs/dbraw/zinc/84/62/03/344846203.db2.gz VDJXDNHLKKHBOU-ILWJIGKKSA-N 0 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/nfs/dbraw/zinc/84/80/73/344848073.db2.gz YIPVBCSHNPUBLF-QEYWKRMJSA-N 0 0 192.262 1.308 10 30 ADEERN C[C@H](C#N)CNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251152160 344848081 /nfs/dbraw/zinc/84/80/81/344848081.db2.gz YIPVBCSHNPUBLF-DOLQZWNJSA-N 0 0 192.262 1.308 10 30 ADEERN C[C@H](C#N)CN(C)[C@H]1CCCC1=O 251154112 344848214 /nfs/dbraw/zinc/84/82/14/344848214.db2.gz YSGMHEILQGODLG-BDAKNGLRSA-N 0 0 180.251 1.199 10 30 ADEERN CC[C@H](C#N)[C@@]1(O)C[C@H](C)O[C@H](C)C1 251191755 344848467 /nfs/dbraw/zinc/84/84/67/344848467.db2.gz CRQQVTCLXMBPHK-YTWAJWBKSA-N 0 0 197.278 1.855 10 30 ADEERN CC[C@H](C#N)N(C)[C@@H]1CCO[C@H]1C 251184842 344848488 /nfs/dbraw/zinc/84/84/88/344848488.db2.gz ANUDFDZSBSHVCT-IVZWLZJFSA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@@H](C#N)[C@@]1(O)C[C@H](C)O[C@H](C)C1 251191763 344848550 /nfs/dbraw/zinc/84/85/50/344848550.db2.gz CRQQVTCLXMBPHK-ZRUFSTJUSA-N 0 0 197.278 1.855 10 30 ADEERN CC1(C)[C@H]2C/C(=N/O)[C@@](C)(NO)C[C@H]21 251174630 344848685 /nfs/dbraw/zinc/84/86/85/344848685.db2.gz PQTBPHBYWMYLHI-NMVMGFMVSA-N 0 0 198.266 1.620 10 30 ADEERN CC[C@H](C#N)N(C)[C@H]1CCO[C@@H]1C 251184840 344848697 /nfs/dbraw/zinc/84/86/97/344848697.db2.gz ANUDFDZSBSHVCT-BBBLOLIVSA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@H](C#N)N(C)[C@H]1CCO[C@H]1C 251184836 344848704 /nfs/dbraw/zinc/84/87/04/344848704.db2.gz ANUDFDZSBSHVCT-AEJSXWLSSA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@@H](C#N)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251200265 344848827 /nfs/dbraw/zinc/84/88/27/344848827.db2.gz GLYMTALPMBDAQE-JXUBOQSCSA-N 0 0 192.262 1.451 10 30 ADEERN CC[C@H](C#N)N[C@H]1CCCC[C@H]1O 251194827 344848878 /nfs/dbraw/zinc/84/88/78/344848878.db2.gz DNWZTKDPKKLBPI-KXUCPTDWSA-N 0 0 182.267 1.182 10 30 ADEERN CC[C@@H](C#N)N1CCCC[C@H]1CO 251192531 344848892 /nfs/dbraw/zinc/84/88/92/344848892.db2.gz CTSDXDQZRHIWHU-UWVGGRQHSA-N 0 0 182.267 1.135 10 30 ADEERN CC[C@H](C#N)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 251200267 344848926 /nfs/dbraw/zinc/84/89/26/344848926.db2.gz GLYMTALPMBDAQE-UTINFBMNSA-N 0 0 192.262 1.451 10 30 ADEERN CC[C@H](C#N)[C@@]1(O)CCO[C@H]1C 251198263 344849031 /nfs/dbraw/zinc/84/90/31/344849031.db2.gz FTCIOVNVAURKMJ-DJLDLDEBSA-N 0 0 169.224 1.076 10 30 ADEERN CC1(C)CCC(=NNC(N)=S)C1 251197757 344849033 /nfs/dbraw/zinc/84/90/33/344849033.db2.gz UTABVACNCGJIJQ-UHFFFAOYSA-N 0 0 185.296 1.386 10 30 ADEERN CC[C@H](C#N)N1CCCC[C@H]1CO 251192532 344849043 /nfs/dbraw/zinc/84/90/43/344849043.db2.gz CTSDXDQZRHIWHU-ZJUUUORDSA-N 0 0 182.267 1.135 10 30 ADEERN CC[C@H](C#N)[C@]1(O)CCO[C@H]1C 251198267 344849065 /nfs/dbraw/zinc/84/90/65/344849065.db2.gz FTCIOVNVAURKMJ-YIZRAAEISA-N 0 0 169.224 1.076 10 30 ADEERN CC[C@H](C#N)N[C@@H]1CCCC[C@H]1O 251194830 344849102 /nfs/dbraw/zinc/84/91/02/344849102.db2.gz DNWZTKDPKKLBPI-OPRDCNLKSA-N 0 0 182.267 1.182 10 30 ADEERN CC[C@H](C#N)N[C@@H]1C[C@H]1C 251221214 344849891 /nfs/dbraw/zinc/84/98/91/344849891.db2.gz MYSVMARFIPGWIU-BWZBUEFSSA-N 0 0 138.214 1.287 10 30 ADEERN CC[C@H](C#N)N(C)[C@H](C)C#N 251231710 344849827 /nfs/dbraw/zinc/84/98/27/344849827.db2.gz QMYMBLRUNDGLAE-HTQZYQBOSA-N 0 0 151.213 1.132 10 30 ADEERN CC[C@@H](C#N)N(C)[C@H](C)C#N 251231711 344849974 /nfs/dbraw/zinc/84/99/74/344849974.db2.gz QMYMBLRUNDGLAE-SFYZADRCSA-N 0 0 151.213 1.132 10 30 ADEERN CC[C@H](C#N)N[C@H]1C[C@H]1C 251221216 344850029 /nfs/dbraw/zinc/85/00/29/344850029.db2.gz MYSVMARFIPGWIU-PRJMDXOYSA-N 0 0 138.214 1.287 10 30 ADEERN CC[C@H](C#N)N1CCC[C@H]1C#N 251219798 344850181 /nfs/dbraw/zinc/85/01/81/344850181.db2.gz MJQZTJXDJZDMPE-BDAKNGLRSA-N 0 0 163.224 1.277 10 30 ADEERN CC[C@@H](C#N)N1CCC[C@H]1C#N 251219801 344850206 /nfs/dbraw/zinc/85/02/06/344850206.db2.gz MJQZTJXDJZDMPE-IUCAKERBSA-N 0 0 163.224 1.277 10 30 ADEERN CC[C@H](C#N)N1CCOC[C@H]1C 251252990 344850382 /nfs/dbraw/zinc/85/03/82/344850382.db2.gz WKMVOOVLAFDOCA-RKDXNWHRSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@](C)(C#N)[C@@]1(O)CCO[C@H]1C 251245697 344850406 /nfs/dbraw/zinc/85/04/06/344850406.db2.gz JJUVGAUWBLNRQT-IVZWLZJFSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@](C)(C#N)[C@]1(O)CCO[C@H]1C 251245690 344850429 /nfs/dbraw/zinc/85/04/29/344850429.db2.gz JJUVGAUWBLNRQT-AEJSXWLSSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@H](C#N)N1CCCC[C@H]1C(C)=O 251257526 344850445 /nfs/dbraw/zinc/85/04/45/344850445.db2.gz XLOVVBCELNYTRC-MNOVXSKESA-N 0 0 194.278 1.732 10 30 ADEERN CC[C@@H](C#N)N1CCCC[C@H]1C(C)=O 251257532 344850518 /nfs/dbraw/zinc/85/05/18/344850518.db2.gz XLOVVBCELNYTRC-QWRGUYRKSA-N 0 0 194.278 1.732 10 30 ADEERN CC[C@@H](C#N)N1CCOC[C@H]1C 251252988 344850650 /nfs/dbraw/zinc/85/06/50/344850650.db2.gz WKMVOOVLAFDOCA-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@H]1C[C@H]1C 251263845 344850897 /nfs/dbraw/zinc/85/08/97/344850897.db2.gz YXABFLUJSUFAFK-PRJMDXOYSA-N 0 0 166.224 1.061 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@@H]1C[C@H]1C 251263843 344850987 /nfs/dbraw/zinc/85/09/87/344850987.db2.gz YXABFLUJSUFAFK-BWZBUEFSSA-N 0 0 166.224 1.061 10 30 ADEERN CC[C@H](C)[S@](=O)[C@H](C)C#N 251315418 344851750 /nfs/dbraw/zinc/85/17/50/344851750.db2.gz FRWHZLASVLPMBR-PJKMHFRUSA-N 0 0 159.254 1.446 10 30 ADEERN CC[C@](C)(C#N)[C@@H](O)[C@H]1CCCO1 251312882 344851779 /nfs/dbraw/zinc/85/17/79/344851779.db2.gz TWQDEVDILVKPGR-KXUCPTDWSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@](C)(C#N)[C@H](O)[C@H]1CCCO1 251312884 344851814 /nfs/dbraw/zinc/85/18/14/344851814.db2.gz TWQDEVDILVKPGR-OPRDCNLKSA-N 0 0 183.251 1.466 10 30 ADEERN CC[C@H](C)N[C@@]1(C#N)CCO[C@H]1C 251324025 344851843 /nfs/dbraw/zinc/85/18/43/344851843.db2.gz HHTKLGFVCKEFKC-LPEHRKFASA-N 0 0 182.267 1.446 10 30 ADEERN CC[C@H](C)[S@@](=O)[C@H](C)C#N 251315414 344851847 /nfs/dbraw/zinc/85/18/47/344851847.db2.gz FRWHZLASVLPMBR-NYNCVSEMSA-N 0 0 159.254 1.446 10 30 ADEERN CC[C@H](C)N[C@]1(C#N)CCO[C@H]1C 251324024 344851938 /nfs/dbraw/zinc/85/19/38/344851938.db2.gz HHTKLGFVCKEFKC-GUBZILKMSA-N 0 0 182.267 1.446 10 30 ADEERN CCC[C@H](C#N)[C@]1(O)CCO[C@H]1C 251387298 344853332 /nfs/dbraw/zinc/85/33/32/344853332.db2.gz XGBVPAGNWZWVCI-AEJSXWLSSA-N 0 0 183.251 1.466 10 30 ADEERN CCC[C@H](C#N)[C@@]1(O)CCO[C@H]1C 251387299 344853403 /nfs/dbraw/zinc/85/34/03/344853403.db2.gz XGBVPAGNWZWVCI-IVZWLZJFSA-N 0 0 183.251 1.466 10 30 ADEERN N#C[C@H]1CCCN1CC[C@H]1CCCO1 251416911 344853669 /nfs/dbraw/zinc/85/36/69/344853669.db2.gz RTIKJIFGHXRWAD-GHMZBOCLSA-N 0 0 194.278 1.543 10 30 ADEERN N#C[C@H]1CCCN([C@H]2CCOC2)C1 251419480 344853705 /nfs/dbraw/zinc/85/37/05/344853705.db2.gz SBMFIJNFRBQFNM-ZJUUUORDSA-N 0 0 180.251 1.011 10 30 ADEERN N#C[C@@H]1CCCN1CC[C@H]1CCCO1 251416913 344853764 /nfs/dbraw/zinc/85/37/64/344853764.db2.gz RTIKJIFGHXRWAD-WDEREUQCSA-N 0 0 194.278 1.543 10 30 ADEERN N#C[C@@H]1CCCN([C@H]2CCOC2)C1 251419476 344853844 /nfs/dbraw/zinc/85/38/44/344853844.db2.gz SBMFIJNFRBQFNM-UWVGGRQHSA-N 0 0 180.251 1.011 10 30 ADEERN C[C@H](C#N)N(C)[C@H](C)CC#N 251436604 344853926 /nfs/dbraw/zinc/85/39/26/344853926.db2.gz AFBHFOFWERFSDA-HTQZYQBOSA-N 0 0 151.213 1.132 10 30 ADEERN CC[C@@H]1CC[C@H](NCC#N)[C@H]1C 251461903 344854555 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/nfs/dbraw/zinc/94/53/81/344945381.db2.gz DZJYCKYBBKCCJJ-UHFFFAOYSA-N 0 0 190.202 1.182 10 30 ADEERN CN(CC#N)CCC1CCC1 258737624 344945437 /nfs/dbraw/zinc/94/54/37/344945437.db2.gz FNVKUPWOGUUZSP-UHFFFAOYSA-N 0 0 152.241 1.632 10 30 ADEERN Cc1ccc(N(C)C(=O)C#N)cc1 258760208 344945967 /nfs/dbraw/zinc/94/59/67/344945967.db2.gz VMIIHHGXKYESLK-UHFFFAOYSA-N 0 0 174.203 1.481 10 30 ADEERN N#Cc1cc(N2CCCCC2)ncn1 258917339 344946197 /nfs/dbraw/zinc/94/61/97/344946197.db2.gz IEIYDFLTFKFDNZ-UHFFFAOYSA-N 0 0 188.234 1.339 10 30 ADEERN CC[C@H](C)Nc1cc(C#N)ncn1 258911647 344946219 /nfs/dbraw/zinc/94/62/19/344946219.db2.gz HNKQKVZHKVCIFI-ZETCQYMHSA-N 0 0 176.223 1.559 10 30 ADEERN CCCCN(C)c1cc(C#N)ncn1 258883182 344946237 /nfs/dbraw/zinc/94/62/37/344946237.db2.gz FBJILHRVBZSHFX-UHFFFAOYSA-N 0 0 190.250 1.585 10 30 ADEERN CC[C@@H](C)Nc1cc(C#N)ncn1 258911641 344946248 /nfs/dbraw/zinc/94/62/48/344946248.db2.gz HNKQKVZHKVCIFI-SSDOTTSWSA-N 0 0 176.223 1.559 10 30 ADEERN CCN(CC)c1cc(C#N)ncn1 258890327 344946409 /nfs/dbraw/zinc/94/64/09/344946409.db2.gz FNBMTGYZYJTRQY-UHFFFAOYSA-N 0 0 176.223 1.194 10 30 ADEERN CCCNC(=O)c1cc(C#N)ccn1 259028976 344946855 /nfs/dbraw/zinc/94/68/55/344946855.db2.gz SQOVHHGWRQYPRS-UHFFFAOYSA-N 0 0 189.218 1.093 10 30 ADEERN CCN(C)C(=O)c1ccc(C#N)nc1 258994246 344946863 /nfs/dbraw/zinc/94/68/63/344946863.db2.gz MRXAYMIFEPSQIJ-UHFFFAOYSA-N 0 0 189.218 1.045 10 30 ADEERN CCN(C)C(=O)c1ccnc(C#N)c1 259050751 344946882 /nfs/dbraw/zinc/94/68/82/344946882.db2.gz PUZJHFXBVLVELZ-UHFFFAOYSA-N 0 0 189.218 1.045 10 30 ADEERN CCc1cc(C#N)nc(C)n1 259015434 344946892 /nfs/dbraw/zinc/94/68/92/344946892.db2.gz ICYAUNKMYAIYMG-UHFFFAOYSA-N 0 0 147.181 1.219 10 30 ADEERN CCCNC(=O)c1ccnc(C#N)c1 258939550 344946975 /nfs/dbraw/zinc/94/69/75/344946975.db2.gz KMAWYRHDWDFOGA-UHFFFAOYSA-N 0 0 189.218 1.093 10 30 ADEERN Cc1nc(C#N)cc(CC(C)C)n1 259047994 344947044 /nfs/dbraw/zinc/94/70/44/344947044.db2.gz LGKFZPXPLIBQTJ-UHFFFAOYSA-N 0 0 175.235 1.855 10 30 ADEERN Cc1nc(C#N)cc(C(C)C)n1 259082403 344947261 /nfs/dbraw/zinc/94/72/61/344947261.db2.gz OKCMGIGXAATAAD-UHFFFAOYSA-N 0 0 161.208 1.780 10 30 ADEERN Cc1nc(C#N)cc(C(C)(C)C)n1 259121752 344947272 /nfs/dbraw/zinc/94/72/72/344947272.db2.gz RUFRFUBLXBPRBU-UHFFFAOYSA-N 0 0 175.235 1.954 10 30 ADEERN CCCCCN1CCOC[C@@H]1C#N 259153508 344947371 /nfs/dbraw/zinc/94/73/71/344947371.db2.gz BTSQVQYGNUNYPS-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN CCCCCN1CCOC[C@H]1C#N 259153511 344947432 /nfs/dbraw/zinc/94/74/32/344947432.db2.gz BTSQVQYGNUNYPS-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN CCCc1cc(C#N)nc(C)n1 259148798 344947596 /nfs/dbraw/zinc/94/75/96/344947596.db2.gz UNAJNRMUKDJHEV-UHFFFAOYSA-N 0 0 161.208 1.609 10 30 ADEERN Cc1nc(C#N)cc(C2CCC2)n1 259168884 344947712 /nfs/dbraw/zinc/94/77/12/344947712.db2.gz GRNRPMBSRIWHOV-UHFFFAOYSA-N 0 0 173.219 1.924 10 30 ADEERN Cc1cc(C)c2c(N)c(C#N)oc2n1 259278598 344948095 /nfs/dbraw/zinc/94/80/95/344948095.db2.gz GUTNSUQCORGBTB-UHFFFAOYSA-N 0 0 187.202 1.899 10 30 ADEERN N#Cc1cc(-c2cccnc2)n[nH]1 259187929 344948111 /nfs/dbraw/zinc/94/81/11/344948111.db2.gz HOMDGTKPQREJDS-UHFFFAOYSA-N 0 0 170.175 1.343 10 30 ADEERN N#CCN1CCCC(F)(F)C1 259322165 344948130 /nfs/dbraw/zinc/94/81/30/344948130.db2.gz DJGMLKYXGRBVBM-UHFFFAOYSA-N 0 0 160.167 1.241 10 30 ADEERN N#CCCCNc1cccnn1 259307498 344948220 /nfs/dbraw/zinc/94/82/20/344948220.db2.gz CERPRWQUNWPOCT-UHFFFAOYSA-N 0 0 162.196 1.192 10 30 ADEERN CCn1nc(C(F)(F)F)cc1C#N 259380007 344948593 /nfs/dbraw/zinc/94/85/93/344948593.db2.gz OZBICSKKNSYONL-UHFFFAOYSA-N 0 0 189.140 1.793 10 30 ADEERN Cc1nc(C#N)cc(-c2cccnc2)n1 259326996 344948801 /nfs/dbraw/zinc/94/88/01/344948801.db2.gz OODZZWHZLWHEQQ-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN CN(CC#N)C[C@@H](O)C1CCCCC1 259562344 344949498 /nfs/dbraw/zinc/94/94/98/344949498.db2.gz FGXUGPRXFGKIAC-LLVKDONJSA-N 0 0 196.294 1.383 10 30 ADEERN Cc1nc(CCN(C)CC#N)cs1 259590844 344949684 /nfs/dbraw/zinc/94/96/84/344949684.db2.gz FPHZEWNSXZIGJZ-UHFFFAOYSA-N 0 0 195.291 1.449 10 30 ADEERN CN(CC#N)C[C@H](O)C1CCCCC1 259562346 344949738 /nfs/dbraw/zinc/94/97/38/344949738.db2.gz FGXUGPRXFGKIAC-NSHDSACASA-N 0 0 196.294 1.383 10 30 ADEERN N#Cc1cccnc1N1CCC[C@@H]2C[C@@H]21 259629128 344949955 /nfs/dbraw/zinc/94/99/55/344949955.db2.gz BWSURKVYBQJAHX-KOLCDFICSA-N 0 0 199.257 1.942 10 30 ADEERN N#Cc1cnccc1N1CCCCC1 259626131 344949991 /nfs/dbraw/zinc/94/99/91/344949991.db2.gz FRLSWJXCEFJWSQ-UHFFFAOYSA-N 0 0 187.246 1.944 10 30 ADEERN Cc1cnc(CCN(C)CC#N)s1 259610931 344950091 /nfs/dbraw/zinc/95/00/91/344950091.db2.gz GTEISZRWSFDNGX-UHFFFAOYSA-N 0 0 195.291 1.449 10 30 ADEERN N#CCc1c[nH]nc1-c1cccnc1 259609221 344950258 /nfs/dbraw/zinc/95/02/58/344950258.db2.gz FUYKHRMZDMMIMM-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN N#Cc1cccnc1N1CCC[C@H]2C[C@H]21 259626730 344950286 /nfs/dbraw/zinc/95/02/86/344950286.db2.gz BWSURKVYBQJAHX-GXSJLCMTSA-N 0 0 199.257 1.942 10 30 ADEERN N#CCc1c[nH]nc1-c1ccncc1 259611166 344950289 /nfs/dbraw/zinc/95/02/89/344950289.db2.gz FYUJXAASKVVPQC-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN N#CCc1cc(-c2ccccn2)n[nH]1 259769440 344950428 /nfs/dbraw/zinc/95/04/28/344950428.db2.gz VNPPOVPZQLDGPP-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN N#Cc1cc(-c2ccncc2)ncn1 259747261 344950561 /nfs/dbraw/zinc/95/05/61/344950561.db2.gz ACWBZKFPRACQLG-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN N#CCc1c[nH]nc1-c1ccccn1 259810708 344951001 /nfs/dbraw/zinc/95/10/01/344951001.db2.gz ZOODWSISXIBRIC-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN Cc1n[nH]cc1CCC#N 259811875 344951042 /nfs/dbraw/zinc/95/10/42/344951042.db2.gz LHCKAIHYIHRQQV-UHFFFAOYSA-N 0 0 135.170 1.174 10 30 ADEERN N#Cc1cc(C2CCC2)ncn1 259814796 344951115 /nfs/dbraw/zinc/95/11/15/344951115.db2.gz LUBOAKSXJUEPCR-UHFFFAOYSA-N 0 0 159.192 1.616 10 30 ADEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)C1CC1 259931349 344951344 /nfs/dbraw/zinc/95/13/44/344951344.db2.gz KIRZAKYXWHFYLN-UWVGGRQHSA-N 0 0 192.262 1.595 10 30 ADEERN N#Cc1cc(C2CC2)ncn1 259916896 344951370 /nfs/dbraw/zinc/95/13/70/344951370.db2.gz ZHKAZOATAGLCNB-UHFFFAOYSA-N 0 0 145.165 1.226 10 30 ADEERN N#Cc1cc(Oc2cccnc2)ncn1 259928539 344951428 /nfs/dbraw/zinc/95/14/28/344951428.db2.gz AWYVODGHFNRYIP-UHFFFAOYSA-N 0 0 198.185 1.536 10 30 ADEERN N#C[C@@H]1CCCC[C@H]1NC(=O)C1CC1 259931352 344951512 /nfs/dbraw/zinc/95/15/12/344951512.db2.gz KIRZAKYXWHFYLN-VHSXEESVSA-N 0 0 192.262 1.595 10 30 ADEERN Cc1cc(-c2cc(C#N)ncn2)n(C)n1 259924383 344951550 /nfs/dbraw/zinc/95/15/50/344951550.db2.gz RKAODPIIKTXFTM-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN N#C[C@H]1CCCC[C@H]1NC(=O)C1CC1 259931346 344951563 /nfs/dbraw/zinc/95/15/63/344951563.db2.gz KIRZAKYXWHFYLN-NXEZZACHSA-N 0 0 192.262 1.595 10 30 ADEERN N#Cc1cc(-c2ccco2)ncn1 259854971 344951634 /nfs/dbraw/zinc/95/16/34/344951634.db2.gz UNNULYOHQAVESY-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN N#C[C@H]1CCCC[C@@H]1NC(=O)C1CC1 259931355 344951636 /nfs/dbraw/zinc/95/16/36/344951636.db2.gz KIRZAKYXWHFYLN-ZJUUUORDSA-N 0 0 192.262 1.595 10 30 ADEERN Cc1n[nH]cc1Nc1ccncc1C#N 259852887 344951652 /nfs/dbraw/zinc/95/16/52/344951652.db2.gz ZPWIYTOFOMXRIV-UHFFFAOYSA-N 0 0 199.217 1.728 10 30 ADEERN N#Cc1c[nH]nc1C1CCC1 259894747 344951677 /nfs/dbraw/zinc/95/16/77/344951677.db2.gz WTMSUEKBSCFVFQ-UHFFFAOYSA-N 0 0 147.181 1.549 10 30 ADEERN CCC(=O)N[C@@H]1CCCC[C@H]1C#N 260005720 344951872 /nfs/dbraw/zinc/95/18/72/344951872.db2.gz NRRZJSYDFMGGJL-DTWKUNHWSA-N 0 0 180.251 1.595 10 30 ADEERN CCC(=O)N[C@@H]1CCCC[C@@H]1C#N 260005729 344951936 /nfs/dbraw/zinc/95/19/36/344951936.db2.gz NRRZJSYDFMGGJL-RKDXNWHRSA-N 0 0 180.251 1.595 10 30 ADEERN Cc1noc([C@@H](C)CC#N)n1 259963274 344951939 /nfs/dbraw/zinc/95/19/39/344951939.db2.gz CUSAUOAHDZTHKX-YFKPBYRVSA-N 0 0 151.169 1.395 10 30 ADEERN Cc1noc([C@H](C)CC#N)n1 259963273 344951970 /nfs/dbraw/zinc/95/19/70/344951970.db2.gz CUSAUOAHDZTHKX-RXMQYKEDSA-N 0 0 151.169 1.395 10 30 ADEERN N#CCCOc1cccc2c1OCC2 260014030 344951973 /nfs/dbraw/zinc/95/19/73/344951973.db2.gz GVQVFGLBFIFWMX-UHFFFAOYSA-N 0 0 189.214 1.914 10 30 ADEERN CCC(=O)N[C@H]1CCCC[C@@H]1C#N 260005716 344952020 /nfs/dbraw/zinc/95/20/20/344952020.db2.gz NRRZJSYDFMGGJL-BDAKNGLRSA-N 0 0 180.251 1.595 10 30 ADEERN CC(C)C(=O)N1CC(CC#N)C1 260070187 344952046 /nfs/dbraw/zinc/95/20/46/344952046.db2.gz MGRHQCADUWXCOL-UHFFFAOYSA-N 0 0 166.224 1.014 10 30 ADEERN CCC(=O)N[C@H]1CCCC[C@H]1C#N 260005725 344952095 /nfs/dbraw/zinc/95/20/95/344952095.db2.gz NRRZJSYDFMGGJL-IUCAKERBSA-N 0 0 180.251 1.595 10 30 ADEERN CCc1n[nH]cc1CCC#N 259974525 344952143 /nfs/dbraw/zinc/95/21/43/344952143.db2.gz DLOCWDZRRIHBSH-UHFFFAOYSA-N 0 0 149.197 1.428 10 30 ADEERN N#Cc1c(F)cccc1-n1nccn1 259972963 344952171 /nfs/dbraw/zinc/95/21/71/344952171.db2.gz DHJAKGPUDPZVRW-UHFFFAOYSA-N 0 0 188.165 1.278 10 30 ADEERN CC(C)C(=O)N[C@H]1CCCC[C@@H]1C#N 260172859 344952284 /nfs/dbraw/zinc/95/22/84/344952284.db2.gz UIVLAFOWQDFEDA-ZJUUUORDSA-N 0 0 194.278 1.841 10 30 ADEERN CC(=O)N1CCCCC[C@@H]1C#N 260131884 344952312 /nfs/dbraw/zinc/95/23/12/344952312.db2.gz RVFRKECJUAIWIZ-SECBINFHSA-N 0 0 166.224 1.301 10 30 ADEERN N#CCn1cc(C2CCCCC2)nn1 260178183 344952418 /nfs/dbraw/zinc/95/24/18/344952418.db2.gz LTSDQBBUKFBANN-UHFFFAOYSA-N 0 0 190.250 1.849 10 30 ADEERN CC(C)C(=O)N[C@@H]1CCCC[C@@H]1C#N 260172803 344952475 /nfs/dbraw/zinc/95/24/75/344952475.db2.gz UIVLAFOWQDFEDA-NXEZZACHSA-N 0 0 194.278 1.841 10 30 ADEERN CC(=O)N1CCCCC[C@H]1C#N 260131896 344952598 /nfs/dbraw/zinc/95/25/98/344952598.db2.gz RVFRKECJUAIWIZ-VIFPVBQESA-N 0 0 166.224 1.301 10 30 ADEERN CC(C)C(=O)N[C@@H]1CCCC[C@H]1C#N 260172840 344952661 /nfs/dbraw/zinc/95/26/61/344952661.db2.gz UIVLAFOWQDFEDA-VHSXEESVSA-N 0 0 194.278 1.841 10 30 ADEERN CC(C)C(=O)N[C@H]1CCCC[C@H]1C#N 260172822 344952684 /nfs/dbraw/zinc/95/26/84/344952684.db2.gz UIVLAFOWQDFEDA-UWVGGRQHSA-N 0 0 194.278 1.841 10 30 ADEERN N#CCC1CN(C(=O)C2CCC2)C1 260230055 344952701 /nfs/dbraw/zinc/95/27/01/344952701.db2.gz TVKCJLGVVUZHHO-UHFFFAOYSA-N 0 0 178.235 1.159 10 30 ADEERN CSCc1ccncc1C#N 260159615 344952704 /nfs/dbraw/zinc/95/27/04/344952704.db2.gz NCDBLTZKOAELQD-UHFFFAOYSA-N 0 0 164.233 1.816 10 30 ADEERN N#Cc1c(C2CC2)nn2cc[nH]c12 260164779 344952706 /nfs/dbraw/zinc/95/27/06/344952706.db2.gz SIKOZAZUWLSKIT-UHFFFAOYSA-N 0 0 172.191 1.411 10 30 ADEERN N#CCC1CN(C(=O)C2CCCC2)C1 260350171 344952865 /nfs/dbraw/zinc/95/28/65/344952865.db2.gz ZBJQFFLZHGUCBP-UHFFFAOYSA-N 0 0 192.262 1.549 10 30 ADEERN CC(C)OC(=O)c1ccc(C#N)nc1 260271351 344953055 /nfs/dbraw/zinc/95/30/55/344953055.db2.gz UZNGMWNLODKXDJ-UHFFFAOYSA-N 0 0 190.202 1.518 10 30 ADEERN CC(C)(C#N)[C@H]1CCOC1 260811340 344953707 /nfs/dbraw/zinc/95/37/07/344953707.db2.gz TXROCFLUTFPESV-ZETCQYMHSA-N 0 0 139.198 1.573 10 30 ADEERN CC(C)(C#N)[C@@H]1CCOC1 260811332 344953423 /nfs/dbraw/zinc/95/34/23/344953423.db2.gz TXROCFLUTFPESV-SSDOTTSWSA-N 0 0 139.198 1.573 10 30 ADEERN N#Cc1cnccc1CN1CCCC1 260661371 344953435 /nfs/dbraw/zinc/95/34/35/344953435.db2.gz HLGKDOYNNIUAMK-UHFFFAOYSA-N 0 0 187.246 1.549 10 30 ADEERN CCN(CC)Cc1ccncc1C#N 260793527 344953518 /nfs/dbraw/zinc/95/35/18/344953518.db2.gz UTPWXCTZMRZCGH-UHFFFAOYSA-N 0 0 189.262 1.795 10 30 ADEERN C=C(C(=O)OCC)C1CCOCC1 260595107 344953610 /nfs/dbraw/zinc/95/36/10/344953610.db2.gz YKAHDNDEFHHIKE-UHFFFAOYSA-N 0 0 184.235 1.532 10 30 ADEERN CCOC(=O)C1(CC#N)CCC1 260926405 344954051 /nfs/dbraw/zinc/95/40/51/344954051.db2.gz WKBKENPRKAFLMK-UHFFFAOYSA-N 0 0 167.208 1.633 10 30 ADEERN CC(C)Cc1cc(C#N)ncn1 260834769 344954054 /nfs/dbraw/zinc/95/40/54/344954054.db2.gz VFUXGSSKCOXZCZ-UHFFFAOYSA-N 0 0 161.208 1.547 10 30 ADEERN Cn1nc(-c2cccnc2)cc1C#N 260851876 344954178 /nfs/dbraw/zinc/95/41/78/344954178.db2.gz AZMKVBYZWINXHK-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN CCn1nc(-c2cccnc2)cc1C#N 261058880 344954462 /nfs/dbraw/zinc/95/44/62/344954462.db2.gz RIAPSHNYTUMOAV-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN N#Cc1cc(-c2cccnc2)ncn1 261033379 344954488 /nfs/dbraw/zinc/95/44/88/344954488.db2.gz BELFKAQNTOXAFN-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN Cc1[nH]nc(CC(C)C)c1C#N 260985174 344954518 /nfs/dbraw/zinc/95/45/18/344954518.db2.gz QZYCTPCFZIDVDO-UHFFFAOYSA-N 0 0 163.224 1.788 10 30 ADEERN Cn1nc(-c2ccncc2)cc1C#N 261070668 344954526 /nfs/dbraw/zinc/95/45/26/344954526.db2.gz WROIBBRJFHDDPE-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN CNc1cc(C#N)nc(C2CC2)n1 260999412 344954530 /nfs/dbraw/zinc/95/45/30/344954530.db2.gz AZNIDYZASUXQAK-UHFFFAOYSA-N 0 0 174.207 1.267 10 30 ADEERN CC[C@@H]1COC(CCC#N)=N1 260979632 344954596 /nfs/dbraw/zinc/95/45/96/344954596.db2.gz MYDBXKDWZZXXJU-SSDOTTSWSA-N 0 0 152.197 1.497 10 30 ADEERN CCn1nc(-c2ccncc2)cc1C#N 261047863 344954619 /nfs/dbraw/zinc/95/46/19/344954619.db2.gz NCJCEEYZFYWUEN-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN CCn1nc(-c2ccccn2)cc1C#N 261076847 344954657 /nfs/dbraw/zinc/95/46/57/344954657.db2.gz YPLQRFWJASHKJJ-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN CC(=O)N[C@H]1CC[C@@H](CC#N)C1 261035940 344954659 /nfs/dbraw/zinc/95/46/59/344954659.db2.gz GUFJZBKHUKACKQ-IUCAKERBSA-N 0 0 166.224 1.205 10 30 ADEERN N#Cc1cc(-c2ccccn2)ncn1 261143648 344954789 /nfs/dbraw/zinc/95/47/89/344954789.db2.gz QIAFJRQRVLRWPO-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN Cc1nsc(C)c1CN(C)CC#N 261150699 344954836 /nfs/dbraw/zinc/95/48/36/344954836.db2.gz SUFZUVPWIVSKJI-UHFFFAOYSA-N 0 0 195.291 1.715 10 30 ADEERN N#CCCc1c[nH]nc1C1CC1 261156466 344954871 /nfs/dbraw/zinc/95/48/71/344954871.db2.gz UUBGNLWYQUTNOC-UHFFFAOYSA-N 0 0 161.208 1.743 10 30 ADEERN CCc1cc(C#N)nc(C2CC2)n1 261144199 344955054 /nfs/dbraw/zinc/95/50/54/344955054.db2.gz QKKKLLMHSSXHHR-UHFFFAOYSA-N 0 0 173.219 1.788 10 30 ADEERN CN1CCc2ccccc2C[C@@H]1C#N 261235645 344955205 /nfs/dbraw/zinc/95/52/05/344955205.db2.gz WOHNTOYKXPSADT-GFCCVEGCSA-N 0 0 186.258 1.609 10 30 ADEERN CN1CCc2ccccc2C[C@H]1C#N 261235692 344955240 /nfs/dbraw/zinc/95/52/40/344955240.db2.gz WOHNTOYKXPSADT-LBPRGKRZSA-N 0 0 186.258 1.609 10 30 ADEERN N#CCn1[n-]c(-c2ccccc2)cc1=O 261186605 344955286 /nfs/dbraw/zinc/95/52/86/344955286.db2.gz LWLXVFLNFDTRMK-UHFFFAOYSA-N 0 0 199.213 1.779 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345418718 /nfs/dbraw/zinc/41/87/18/345418718.db2.gz VFDCKDCSFJATGP-BQBZGAKWSA-N 0 0 141.214 1.191 10 30 ADEERN C[C@](C#N)(CO)Nc1ccccc1F 306544359 345418756 /nfs/dbraw/zinc/41/87/56/345418756.db2.gz UVRXIEXIGSEYHQ-JTQLQIEISA-N 0 0 194.209 1.512 10 30 ADEERN C#CC(=O)N1CCCCC[C@@H]1CC 306544396 345418767 /nfs/dbraw/zinc/41/87/67/345418767.db2.gz XZXTZECRQBSOPF-JTQLQIEISA-N 0 0 179.263 1.801 10 30 ADEERN C[C@@](C#N)(CO)Nc1ccccc1F 306544361 345418809 /nfs/dbraw/zinc/41/88/09/345418809.db2.gz UVRXIEXIGSEYHQ-SNVBAGLBSA-N 0 0 194.209 1.512 10 30 ADEERN C#CC(=O)N1CCCCC[C@H]1CC 306544398 345418819 /nfs/dbraw/zinc/41/88/19/345418819.db2.gz XZXTZECRQBSOPF-SNVBAGLBSA-N 0 0 179.263 1.801 10 30 ADEERN C=C[C@@H](C)[C@@H](C)C(=O)NC 306544595 345418845 /nfs/dbraw/zinc/41/88/45/345418845.db2.gz VFDCKDCSFJATGP-RNFRBKRXSA-N 0 0 141.214 1.191 10 30 ADEERN N#CCCc1cccnc1CO 306544757 345418871 /nfs/dbraw/zinc/41/88/71/345418871.db2.gz YYOAGLJTLXAWCA-UHFFFAOYSA-N 0 0 162.192 1.030 10 30 ADEERN C=C[C@@H](C)[C@H](C)C(=O)NC 306544596 345418876 /nfs/dbraw/zinc/41/88/76/345418876.db2.gz VFDCKDCSFJATGP-RQJHMYQMSA-N 0 0 141.214 1.191 10 30 ADEERN C=C[C@H](C)[C@@H](C)C(=O)NC 306544594 345418900 /nfs/dbraw/zinc/41/89/00/345418900.db2.gz VFDCKDCSFJATGP-NKWVEPMBSA-N 0 0 141.214 1.191 10 30 ADEERN C=CCn1c(C)nnc1NC1(C)CC1 306544611 345418908 /nfs/dbraw/zinc/41/89/08/345418908.db2.gz VHEGFQPKDNNZQZ-UHFFFAOYSA-N 0 0 192.266 1.737 10 30 ADEERN O=C[C@@H]1CCC[C@@H](c2csnn2)O1 306544949 345419225 /nfs/dbraw/zinc/41/92/25/345419225.db2.gz ZSSKVKNALUUQHQ-XPUUQOCRSA-N 0 0 198.247 1.347 10 30 ADEERN CC[C@@H](C#N)N1CCC(F)(F)C1 306545337 345419315 /nfs/dbraw/zinc/41/93/15/345419315.db2.gz DRCUXFUNZZDATB-ZETCQYMHSA-N 0 0 174.194 1.630 10 30 ADEERN O=C[C@H]1CCC[C@@H](c2csnn2)O1 306544948 345419319 /nfs/dbraw/zinc/41/93/19/345419319.db2.gz ZSSKVKNALUUQHQ-SVRRBLITSA-N 0 0 198.247 1.347 10 30 ADEERN N#Cc1cccc(N2CCCO2)n1 306545131 345419348 /nfs/dbraw/zinc/41/93/48/345419348.db2.gz DHFBKKLOFYALGJ-UHFFFAOYSA-N 0 0 175.191 1.095 10 30 ADEERN CC[C@H](C#N)N1CCC(F)(F)C1 306545333 345419375 /nfs/dbraw/zinc/41/93/75/345419375.db2.gz DRCUXFUNZZDATB-SSDOTTSWSA-N 0 0 174.194 1.630 10 30 ADEERN O=C[C@H]1CCC[C@H](c2csnn2)O1 306544946 345419384 /nfs/dbraw/zinc/41/93/84/345419384.db2.gz ZSSKVKNALUUQHQ-HTRCEHHLSA-N 0 0 198.247 1.347 10 30 ADEERN O=C[C@@H]1CCC[C@H](c2csnn2)O1 306544947 345419397 /nfs/dbraw/zinc/41/93/97/345419397.db2.gz ZSSKVKNALUUQHQ-POYBYMJQSA-N 0 0 198.247 1.347 10 30 ADEERN COc1cc(C#CC(C)(C)O)sn1 306545286 345419427 /nfs/dbraw/zinc/41/94/27/345419427.db2.gz VQYPABNXTYEVCB-UHFFFAOYSA-N 0 0 197.259 1.274 10 30 ADEERN C[C@H](CO)Nc1ccc(F)c(C#N)c1 306545778 345419802 /nfs/dbraw/zinc/41/98/02/345419802.db2.gz WANOJUCDLOPNKU-SSDOTTSWSA-N 0 0 194.209 1.490 10 30 ADEERN Cc1nnc(N[C@H]2CC[C@@H](C#N)C2)o1 306545842 345419836 /nfs/dbraw/zinc/41/98/36/345419836.db2.gz WEYMPTPSRWGENU-SFYZADRCSA-N 0 0 192.222 1.482 10 30 ADEERN C[C@@H](CO)Nc1ccc(F)c(C#N)c1 306545780 345419850 /nfs/dbraw/zinc/41/98/50/345419850.db2.gz WANOJUCDLOPNKU-ZETCQYMHSA-N 0 0 194.209 1.490 10 30 ADEERN C=C1CCCN(C(=O)/C=C/C)C1 306545414 345419861 /nfs/dbraw/zinc/41/98/61/345419861.db2.gz FSMXSJQYUIAKLZ-HWKANZROSA-N 0 0 165.236 1.741 10 30 ADEERN Cc1nnc(N[C@@H]2CC[C@@H](C#N)C2)o1 306545839 345419962 /nfs/dbraw/zinc/41/99/62/345419962.db2.gz WEYMPTPSRWGENU-HTQZYQBOSA-N 0 0 192.222 1.482 10 30 ADEERN Cc1nnc(N[C@H]2CC[C@H](C#N)C2)o1 306545845 345419990 /nfs/dbraw/zinc/41/99/90/345419990.db2.gz WEYMPTPSRWGENU-YUMQZZPRSA-N 0 0 192.222 1.482 10 30 ADEERN CSCCN1CC[C@@](F)(C#N)C1 306545734 345419994 /nfs/dbraw/zinc/41/99/94/345419994.db2.gz AXCXWYQFVBFWTF-MRVPVSSYSA-N 0 0 188.271 1.287 10 30 ADEERN CSCCN1CC[C@](F)(C#N)C1 306545736 345420033 /nfs/dbraw/zinc/42/00/33/345420033.db2.gz AXCXWYQFVBFWTF-QMMMGPOBSA-N 0 0 188.271 1.287 10 30 ADEERN Cc1ccccc1NCCC(=O)NO 306545445 345420059 /nfs/dbraw/zinc/42/00/59/345420059.db2.gz VXJLOCNVHYJARX-UHFFFAOYSA-N 0 0 194.234 1.302 10 30 ADEERN N#Cc1cccn1C[C@H](C#N)C1CC1 306546147 345420275 /nfs/dbraw/zinc/42/02/75/345420275.db2.gz AFRDJXFZYLXJOZ-JTQLQIEISA-N 0 0 185.230 1.910 10 30 ADEERN CCC#C[C@H](C)SCC(=O)NC 306546119 345420306 /nfs/dbraw/zinc/42/03/06/345420306.db2.gz HHHKZRQTTSNNLL-QMMMGPOBSA-N 0 0 185.292 1.268 10 30 ADEERN CCC#C[C@@H](C)SCC(=O)NC 306546113 345420509 /nfs/dbraw/zinc/42/05/09/345420509.db2.gz HHHKZRQTTSNNLL-MRVPVSSYSA-N 0 0 185.292 1.268 10 30 ADEERN N#Cc1cccn1C[C@@H](C#N)C1CC1 306546149 345420541 /nfs/dbraw/zinc/42/05/41/345420541.db2.gz AFRDJXFZYLXJOZ-SNVBAGLBSA-N 0 0 185.230 1.910 10 30 ADEERN CC1CC(C(=O)N(C)CC#N)C1 306546200 345420640 /nfs/dbraw/zinc/42/06/40/345420640.db2.gz HTXYNVXBTUQXNK-UHFFFAOYSA-N 0 0 166.224 1.014 10 30 ADEERN CC(C)[C@@H]1C[C@H]1C(=O)N[C@@H](C)C#N 306546414 345420822 /nfs/dbraw/zinc/42/08/22/345420822.db2.gz WSIUJDXFKCNVRX-XHNCKOQMSA-N 0 0 180.251 1.307 10 30 ADEERN CC(C)[C@@H]1C[C@@H]1C(=O)N[C@@H](C)C#N 306546410 345420850 /nfs/dbraw/zinc/42/08/50/345420850.db2.gz 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345421607 /nfs/dbraw/zinc/42/16/07/345421607.db2.gz AOBKSHYIUVSHBQ-VIFPVBQESA-N 0 0 182.267 1.810 10 30 ADEERN C[C@H](C#N)NC(=O)C=C1CCC1 306546775 345421631 /nfs/dbraw/zinc/42/16/31/345421631.db2.gz JCXOJYTWLWWLJO-SSDOTTSWSA-N 0 0 164.208 1.125 10 30 ADEERN CCOc1cc(C(C)(C)C#N)ncn1 306547339 345421978 /nfs/dbraw/zinc/42/19/78/345421978.db2.gz CDLTYIQDCNXTIU-UHFFFAOYSA-N 0 0 191.234 1.676 10 30 ADEERN C#CC(=O)N1[C@@H](C)CCC[C@@H]1C 306547477 345421998 /nfs/dbraw/zinc/42/19/98/345421998.db2.gz LPDYBYJPAOFCJV-IUCAKERBSA-N 0 0 165.236 1.409 10 30 ADEERN COC[C@@H](O)C1(C#N)CCCCCC1 306547345 345422221 /nfs/dbraw/zinc/42/22/21/345422221.db2.gz CEKXIMXMSISMPG-SNVBAGLBSA-N 0 0 197.278 1.858 10 30 ADEERN COC[C@H](O)C1(C#N)CCCCCC1 306547344 345422277 /nfs/dbraw/zinc/42/22/77/345422277.db2.gz CEKXIMXMSISMPG-JTQLQIEISA-N 0 0 197.278 1.858 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@H]1CCSC1 306547995 345422401 /nfs/dbraw/zinc/42/24/01/345422401.db2.gz MMCRKPLDVFIXSZ-SFYZADRCSA-N 0 0 184.260 1.304 10 30 ADEERN C#C[C@H](C)OC(=O)[C@H]1CCSC1 306547997 345422435 /nfs/dbraw/zinc/42/24/35/345422435.db2.gz MMCRKPLDVFIXSZ-YUMQZZPRSA-N 0 0 184.260 1.304 10 30 ADEERN C#C[C@H](C)OC(=O)[C@@H]1CCSC1 306547994 345422467 /nfs/dbraw/zinc/42/24/67/345422467.db2.gz MMCRKPLDVFIXSZ-JGVFFNPUSA-N 0 0 184.260 1.304 10 30 ADEERN CC1CN(Cc2nc(C#N)cs2)C1 306547710 345422471 /nfs/dbraw/zinc/42/24/71/345422471.db2.gz GBFHKCBQSAGCKM-UHFFFAOYSA-N 0 0 193.275 1.466 10 30 ADEERN C#C[C@@H](C)OC(=O)[C@@H]1CCSC1 306547992 345422494 /nfs/dbraw/zinc/42/24/94/345422494.db2.gz MMCRKPLDVFIXSZ-HTQZYQBOSA-N 0 0 184.260 1.304 10 30 ADEERN Cc1c(NCC#N)cccc1C(N)=O 306547830 345422500 /nfs/dbraw/zinc/42/25/00/345422500.db2.gz XITZLWKPFOOOLH-UHFFFAOYSA-N 0 0 189.218 1.029 10 30 ADEERN CC[C@H](C#N)N1CCC=C(C)C1 306547980 345422502 /nfs/dbraw/zinc/42/25/02/345422502.db2.gz MFSZJTFJBMHRKE-SNVBAGLBSA-N 0 0 164.252 1.941 10 30 ADEERN CC[C@@H](C#N)N1CCC=C(C)C1 306547977 345422522 /nfs/dbraw/zinc/42/25/22/345422522.db2.gz MFSZJTFJBMHRKE-JTQLQIEISA-N 0 0 164.252 1.941 10 30 ADEERN C#C[C@@H](C)OC(=O)C1CCCC1 306548741 345423573 /nfs/dbraw/zinc/42/35/73/345423573.db2.gz OLEOCUKWXZCNRS-MRVPVSSYSA-N 0 0 166.220 1.742 10 30 ADEERN C#C[C@H](C)OC(=O)C1CCCC1 306548742 345423583 /nfs/dbraw/zinc/42/35/83/345423583.db2.gz OLEOCUKWXZCNRS-QMMMGPOBSA-N 0 0 166.220 1.742 10 30 ADEERN CC(C)(O)CCC1(C#N)CCOCC1 306548783 345423707 /nfs/dbraw/zinc/42/37/07/345423707.db2.gz XTCPIJFEWYJUNS-UHFFFAOYSA-N 0 0 197.278 1.858 10 30 ADEERN N#CC1([C@@H]2CCC[C@H]2O)CCOCC1 306549436 345423955 /nfs/dbraw/zinc/42/39/55/345423955.db2.gz YOEDFTDRNJHVLH-NXEZZACHSA-N 0 0 195.262 1.468 10 30 ADEERN C#CCON[C@H]1CCc2cccnc21 306549293 345424068 /nfs/dbraw/zinc/42/40/68/345424068.db2.gz DKGDGTXGZPPFKC-JTQLQIEISA-N 0 0 188.230 1.223 10 30 ADEERN N#CC1([C@H]2CCC[C@H]2O)CCOCC1 306549439 345424120 /nfs/dbraw/zinc/42/41/20/345424120.db2.gz YOEDFTDRNJHVLH-VHSXEESVSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@@H]1CCCN1c1cc(C#N)ncn1 306549350 345424159 /nfs/dbraw/zinc/42/41/59/345424159.db2.gz DPYOZYGISVMEFV-MRVPVSSYSA-N 0 0 188.234 1.337 10 30 ADEERN CC(C)[C@]1(C)C[C@H]1NCC#N 306549698 345424534 /nfs/dbraw/zinc/42/45/34/345424534.db2.gz CBXXRORELNIXPA-BDAKNGLRSA-N 0 0 152.241 1.534 10 30 ADEERN CC(C)[C@]1(C)C[C@@H]1NCC#N 306549700 345424591 /nfs/dbraw/zinc/42/45/91/345424591.db2.gz CBXXRORELNIXPA-IUCAKERBSA-N 0 0 152.241 1.534 10 30 ADEERN CC(C)[C@@]1(C)C[C@@H]1NCC#N 306549699 345424847 /nfs/dbraw/zinc/42/48/47/345424847.db2.gz CBXXRORELNIXPA-DTWKUNHWSA-N 0 0 152.241 1.534 10 30 ADEERN CC(C)[C@@]1(C)C[C@H]1NCC#N 306549701 345424903 /nfs/dbraw/zinc/42/49/03/345424903.db2.gz CBXXRORELNIXPA-RKDXNWHRSA-N 0 0 152.241 1.534 10 30 ADEERN CC[C@@]1(C)CC[C@@H](C=O)O1 306550055 345425220 /nfs/dbraw/zinc/42/52/20/345425220.db2.gz HBJMBDSXVZHJPC-YUMQZZPRSA-N 0 0 142.198 1.533 10 30 ADEERN CC[C@@]1(C)CC[C@H](C=O)O1 306550054 345425446 /nfs/dbraw/zinc/42/54/46/345425446.db2.gz HBJMBDSXVZHJPC-SFYZADRCSA-N 0 0 142.198 1.533 10 30 ADEERN CC[C@]1(C)CC[C@H](C=O)O1 306550052 345425480 /nfs/dbraw/zinc/42/54/80/345425480.db2.gz HBJMBDSXVZHJPC-HTQZYQBOSA-N 0 0 142.198 1.533 10 30 ADEERN CC[C@](C)(OC)[C@@H]1OCC[C@@H]1C#N 306550712 345425898 /nfs/dbraw/zinc/42/58/98/345425898.db2.gz ZMNNSNCLJRBLPW-BBBLOLIVSA-N 0 0 183.251 1.730 10 30 ADEERN CC[C@](C)(OC)[C@H]1OCC[C@@H]1C#N 306550716 345426082 /nfs/dbraw/zinc/42/60/82/345426082.db2.gz ZMNNSNCLJRBLPW-UTLUCORTSA-N 0 0 183.251 1.730 10 30 ADEERN CC[C@](C)(OC)[C@H]1OCC[C@H]1C#N 306550714 345426112 /nfs/dbraw/zinc/42/61/12/345426112.db2.gz ZMNNSNCLJRBLPW-GUBZILKMSA-N 0 0 183.251 1.730 10 30 ADEERN CC[C@](C)(OC)[C@@H]1OCC[C@H]1C#N 306550710 345426132 /nfs/dbraw/zinc/42/61/32/345426132.db2.gz ZMNNSNCLJRBLPW-AEJSXWLSSA-N 0 0 183.251 1.730 10 30 ADEERN N#Cc1cnc(NCCCF)c(N)c1 306551226 345426328 /nfs/dbraw/zinc/42/63/28/345426328.db2.gz ZXJFKBXEYDCFTE-UHFFFAOYSA-N 0 0 194.213 1.307 10 30 ADEERN N#C[C@@]1([C@H]2CCCOC2)CCCC1=O 306551157 345426365 /nfs/dbraw/zinc/42/63/65/345426365.db2.gz 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345426662 /nfs/dbraw/zinc/42/66/62/345426662.db2.gz ZTWALTMXXZJDFP-MWLCHTKSSA-N 0 0 193.246 1.676 10 30 ADEERN C#CCN1CC2(C1)CC(F)(F)C2 306551474 345427163 /nfs/dbraw/zinc/42/71/63/345427163.db2.gz AMPGRLMEAPEXAJ-UHFFFAOYSA-N 0 0 171.190 1.351 10 30 ADEERN C[C@H](C#N)C(=O)N[C@@H]1C[C@@H]1C1CC1 306552464 345428071 /nfs/dbraw/zinc/42/80/71/345428071.db2.gz GKDUBZNIWUWHAK-FTLITQJKSA-N 0 0 178.235 1.061 10 30 ADEERN CC[C@@H](C#N)Nc1cn(C)nc1OC 306552323 345428077 /nfs/dbraw/zinc/42/80/77/345428077.db2.gz KMDSRPDBFSZFNQ-ZETCQYMHSA-N 0 0 194.238 1.143 10 30 ADEERN C#CC(=O)N1CCC[C@H](C)CC1 306552444 345428103 /nfs/dbraw/zinc/42/81/03/345428103.db2.gz YSTFBQNQNKCZHZ-VIFPVBQESA-N 0 0 165.236 1.268 10 30 ADEERN C#CC(=O)N1CCC[C@@H](C)CC1 306552442 345428106 /nfs/dbraw/zinc/42/81/06/345428106.db2.gz YSTFBQNQNKCZHZ-SECBINFHSA-N 0 0 165.236 1.268 10 30 ADEERN CC[C@H](C#N)Nc1cn(C)nc1OC 306552322 345428137 /nfs/dbraw/zinc/42/81/37/345428137.db2.gz KMDSRPDBFSZFNQ-SSDOTTSWSA-N 0 0 194.238 1.143 10 30 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/nfs/dbraw/zinc/42/90/69/345429069.db2.gz BIZCNAORQVBDJM-SNVBAGLBSA-N 0 0 197.278 1.372 10 30 ADEERN COC(=O)c1cc(C)c(O)cc1C#N 306554092 345429509 /nfs/dbraw/zinc/42/95/09/345429509.db2.gz BVDLKILROXEHEA-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1c(Cl)cnn1C 306553862 345429555 /nfs/dbraw/zinc/42/95/55/345429555.db2.gz BPOXXEIPXQZZFB-XNCJUZBTSA-N 0 0 199.641 1.267 10 30 ADEERN COC(=O)c1cc(C)c(C#N)cc1O 306554167 345429571 /nfs/dbraw/zinc/42/95/71/345429571.db2.gz CCFFNGWIGUYQNK-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN C[C@H](C#N)[C@H](O)c1c(Cl)cnn1C 306553863 345429595 /nfs/dbraw/zinc/42/95/95/345429595.db2.gz BPOXXEIPXQZZFB-XRGYYRRGSA-N 0 0 199.641 1.267 10 30 ADEERN C[C@H](C#N)[C@@H](O)c1c(Cl)cnn1C 306553861 345429604 /nfs/dbraw/zinc/42/96/04/345429604.db2.gz BPOXXEIPXQZZFB-SVGQVSJJSA-N 0 0 199.641 1.267 10 30 ADEERN C[C@H]1CC[N@H+](CCC=O)CCS1 306553948 345429618 /nfs/dbraw/zinc/42/96/18/345429618.db2.gz LBIHGFOFCLTGOH-VIFPVBQESA-N 0 0 187.308 1.403 10 30 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/nfs/dbraw/zinc/43/07/13/345430713.db2.gz FFJPRNMAPMTPEP-MWLCHTKSSA-N 0 0 194.278 1.257 10 30 ADEERN C[C@H]1COCCN1C[C@@H](C#N)C1CC1 306555171 345430832 /nfs/dbraw/zinc/43/08/32/345430832.db2.gz FFJPRNMAPMTPEP-GXSJLCMTSA-N 0 0 194.278 1.257 10 30 ADEERN C[C@H]1COCCN1C[C@H](C#N)C1CC1 306555174 345430860 /nfs/dbraw/zinc/43/08/60/345430860.db2.gz FFJPRNMAPMTPEP-ONGXEEELSA-N 0 0 194.278 1.257 10 30 ADEERN CC#CCNc1c(C(C)=O)cnn1C 306556935 345432421 /nfs/dbraw/zinc/43/24/21/345432421.db2.gz IUKICAAUMUXCIW-UHFFFAOYSA-N 0 0 191.234 1.058 10 30 ADEERN CC(C)(C=O)N1CCOCC1(C)C 306557207 345432732 /nfs/dbraw/zinc/43/27/32/345432732.db2.gz NORKMMRCPWMDRG-UHFFFAOYSA-N 0 0 185.267 1.075 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](C)[C@H]1C 306557620 345433308 /nfs/dbraw/zinc/43/33/08/345433308.db2.gz OEIICGSVHFWKQD-IWSPIJDZSA-N 0 0 183.251 1.356 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](C)[C@H]1C 306557618 345433330 /nfs/dbraw/zinc/43/33/30/345433330.db2.gz OEIICGSVHFWKQD-DJLDLDEBSA-N 0 0 183.251 1.356 10 30 ADEERN C=CCc1cnc(OC)s1 306557698 345433499 /nfs/dbraw/zinc/43/34/99/345433499.db2.gz NIFWGZPCUWJZOK-UHFFFAOYSA-N 0 0 155.222 1.880 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](C)[C@@H]1C 306557619 345433526 /nfs/dbraw/zinc/43/35/26/345433526.db2.gz OEIICGSVHFWKQD-HRDYMLBCSA-N 0 0 183.251 1.356 10 30 ADEERN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](C)[C@@H]1C 306557621 345433567 /nfs/dbraw/zinc/43/35/67/345433567.db2.gz OEIICGSVHFWKQD-XHNCKOQMSA-N 0 0 183.251 1.356 10 30 ADEERN N#Cc1cccc(CN2CCC2)c1F 306559414 345434990 /nfs/dbraw/zinc/43/49/90/345434990.db2.gz LLYZICACSVYFGK-UHFFFAOYSA-N 0 0 190.221 1.903 10 30 ADEERN C#CCN[S@@](=O)C1CCCCC1 306559108 345435391 /nfs/dbraw/zinc/43/53/91/345435391.db2.gz QCDYLYAZFKOVLG-LBPRGKRZSA-N 0 0 185.292 1.206 10 30 ADEERN C#CCN[S@](=O)C1CCCCC1 306559107 345435429 /nfs/dbraw/zinc/43/54/29/345435429.db2.gz QCDYLYAZFKOVLG-GFCCVEGCSA-N 0 0 185.292 1.206 10 30 ADEERN N#C[C@H]1CCO[C@H]1c1cncnc1 306559828 345435557 /nfs/dbraw/zinc/43/55/57/345435557.db2.gz LRAILSNYDLAICB-VXNVDRBHSA-N 0 0 175.191 1.078 10 30 ADEERN O=C[C@H]1CCC2(CCC2)O1 306559630 345435634 /nfs/dbraw/zinc/43/56/34/345435634.db2.gz QDMPHGGFUWGDAS-SSDOTTSWSA-N 0 0 140.182 1.287 10 30 ADEERN N#C[C@H]1CCO[C@@H]1c1cncnc1 306559824 345435662 /nfs/dbraw/zinc/43/56/62/345435662.db2.gz LRAILSNYDLAICB-APPZFPTMSA-N 0 0 175.191 1.078 10 30 ADEERN O=C[C@@H]1CCC2(CCC2)O1 306559631 345435859 /nfs/dbraw/zinc/43/58/59/345435859.db2.gz QDMPHGGFUWGDAS-ZETCQYMHSA-N 0 0 140.182 1.287 10 30 ADEERN N#C[C@@H]1CCO[C@@H]1c1cncnc1 306559826 345435814 /nfs/dbraw/zinc/43/58/14/345435814.db2.gz LRAILSNYDLAICB-CBAPKCEASA-N 0 0 175.191 1.078 10 30 ADEERN N#C[C@@H]1CCO[C@H]1c1cncnc1 306559827 345435833 /nfs/dbraw/zinc/43/58/33/345435833.db2.gz LRAILSNYDLAICB-IONNQARKSA-N 0 0 175.191 1.078 10 30 ADEERN N#Cc1ccc(N2CCCO2)nc1 306560151 345436283 /nfs/dbraw/zinc/43/62/83/345436283.db2.gz QVRAEIGPBBOSKX-UHFFFAOYSA-N 0 0 175.191 1.095 10 30 ADEERN 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ADEERN CC#CC[C@H](NN)c1ccc(C)cn1 306592271 345469858 /nfs/dbraw/zinc/46/98/58/345469858.db2.gz ZLHPCHLFTXEXHI-NSHDSACASA-N 0 0 189.262 1.308 10 30 ADEERN CC(C)(C)[C@@H](C#N)CN1CCCCN1 306592662 345469970 /nfs/dbraw/zinc/46/99/70/345469970.db2.gz ZZPXDKVDTXBTJF-JTQLQIEISA-N 0 0 195.310 1.773 10 30 ADEERN C=C(C)CN(C)c1cc(C#N)cnn1 306593201 345470240 /nfs/dbraw/zinc/47/02/40/345470240.db2.gz ADIBGQOVOKPFKX-UHFFFAOYSA-N 0 0 188.234 1.361 10 30 ADEERN C=C(C)CNc1ncnc2oncc12 306592927 345470423 /nfs/dbraw/zinc/47/04/23/345470423.db2.gz DBUTVNNIOOVXIN-UHFFFAOYSA-N 0 0 190.206 1.606 10 30 ADEERN C#CCC(C)(C)c1nc(C)no1 306593042 345470519 /nfs/dbraw/zinc/47/05/19/345470519.db2.gz DMLMOHKGGHXCCD-UHFFFAOYSA-N 0 0 164.208 1.679 10 30 ADEERN CCCN(C)c1cc(C#N)cnn1 306593166 345470535 /nfs/dbraw/zinc/47/05/35/345470535.db2.gz AAWGXQQGWPRNKE-UHFFFAOYSA-N 0 0 176.223 1.194 10 30 ADEERN CC(=O)/C(C)=C/c1ccn(C)n1 306593710 345470795 /nfs/dbraw/zinc/47/07/95/345470795.db2.gz FAWHAWAJEYFUFE-VOTSOKGWSA-N 0 0 164.208 1.412 10 30 ADEERN CC#CCCON=C1CCC1 306593650 345470874 /nfs/dbraw/zinc/47/08/74/345470874.db2.gz DIEPFQUBPBHJOP-UHFFFAOYSA-N 0 0 151.209 1.956 10 30 ADEERN CC(C)C1(NC(=O)C2(C#N)CC2)CC1 306593862 345470889 /nfs/dbraw/zinc/47/08/89/345470889.db2.gz IZKICRJKEMXNBK-UHFFFAOYSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@H]1C[C@H](N[C@H](C)C#N)CS1 306594026 345471140 /nfs/dbraw/zinc/47/11/40/345471140.db2.gz XGKYXCIGDZNVQQ-CSMHCCOUSA-N 0 0 170.281 1.382 10 30 ADEERN C[C@H](C#N)N[C@@H]1CS[C@H](C)C1 306594029 345471313 /nfs/dbraw/zinc/47/13/13/345471313.db2.gz XGKYXCIGDZNVQQ-PRJMDXOYSA-N 0 0 170.281 1.382 10 30 ADEERN C[C@H]1C[C@@H](N[C@H](C)C#N)CS1 306594027 345471373 /nfs/dbraw/zinc/47/13/73/345471373.db2.gz XGKYXCIGDZNVQQ-GJMOJQLCSA-N 0 0 170.281 1.382 10 30 ADEERN C[C@H](C#N)N[C@H]1CS[C@H](C)C1 306594025 345471408 /nfs/dbraw/zinc/47/14/08/345471408.db2.gz XGKYXCIGDZNVQQ-BWZBUEFSSA-N 0 0 170.281 1.382 10 30 ADEERN CCON(C)c1ccc(C#N)c(N)c1 306595243 345471994 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CC#CC(=O)N[C@H]1CC[C@H]1SC 306596288 345473078 /nfs/dbraw/zinc/47/30/78/345473078.db2.gz MHMVHHCWGNRVFX-JGVFFNPUSA-N 0 0 183.276 1.020 10 30 ADEERN C#CCNc1ncc2sccc2n1 306596149 345473081 /nfs/dbraw/zinc/47/30/81/345473081.db2.gz YNHHQOBAOCVADX-UHFFFAOYSA-N 0 0 189.243 1.736 10 30 ADEERN CC(C)[C@@H](C)Nc1ccc(C#N)nn1 306597154 345473195 /nfs/dbraw/zinc/47/31/95/345473195.db2.gz NRWVOOHPKROYIB-MRVPVSSYSA-N 0 0 190.250 1.805 10 30 ADEERN C#CC[C@@H](O)c1ccc(N)cc1Cl 306597007 345473253 /nfs/dbraw/zinc/47/32/53/345473253.db2.gz VSMUAYOWKCUIPO-SNVBAGLBSA-N 0 0 195.649 1.979 10 30 ADEERN COC1(C(=O)C2=COCC2)CCCC1 306597171 345473299 /nfs/dbraw/zinc/47/32/99/345473299.db2.gz NVGLAQVXEZCYLX-UHFFFAOYSA-N 0 0 196.246 1.819 10 30 ADEERN CC(C)(C)C(C)(C)C(=O)NCC#N 306596837 345473341 /nfs/dbraw/zinc/47/33/41/345473341.db2.gz ZCQRDJLHPDEAJH-UHFFFAOYSA-N 0 0 182.267 1.698 10 30 ADEERN CC(C)[C@H](C)Nc1ccc(C#N)nn1 306597155 345473430 /nfs/dbraw/zinc/47/34/30/345473430.db2.gz NRWVOOHPKROYIB-QMMMGPOBSA-N 0 0 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/nfs/dbraw/zinc/47/70/64/345477064.db2.gz UBNFJKASDNBMSH-UHFFFAOYSA-N 0 0 190.250 1.541 10 30 ADEERN Cc1cc(N=NC(C)C)ncn1 306601648 345477325 /nfs/dbraw/zinc/47/73/25/345477325.db2.gz KDGNXNWPBVCABG-UHFFFAOYSA-N 0 0 164.212 1.593 10 30 ADEERN C[C@@H](S)[C@@H]1CCCO1 306601853 345477389 /nfs/dbraw/zinc/47/73/89/345477389.db2.gz KMXQKXOGMUNIHW-RITPCOANSA-N 0 0 132.228 1.484 10 30 ADEERN C[C@H](S)[C@H]1CCCO1 306601851 345477457 /nfs/dbraw/zinc/47/74/57/345477457.db2.gz KMXQKXOGMUNIHW-NTSWFWBYSA-N 0 0 132.228 1.484 10 30 ADEERN C[C@@H](S)[C@H]1CCCO1 306601852 345477574 /nfs/dbraw/zinc/47/75/74/345477574.db2.gz KMXQKXOGMUNIHW-PHDIDXHHSA-N 0 0 132.228 1.484 10 30 ADEERN C[C@H](S)[C@@H]1CCCO1 306601854 345477639 /nfs/dbraw/zinc/47/76/39/345477639.db2.gz KMXQKXOGMUNIHW-WDSKDSINSA-N 0 0 132.228 1.484 10 30 ADEERN CO[C@]1(C#N)CC[C@@H]1C 306602465 345477819 /nfs/dbraw/zinc/47/78/19/345477819.db2.gz VYMCXLWIWBOVLM-BQBZGAKWSA-N 0 0 125.171 1.325 10 30 ADEERN COc1ncccc1C1=CC(=O)CC1 306602263 345478008 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345478795 /nfs/dbraw/zinc/47/87/95/345478795.db2.gz MCJLLLPBSJAYOV-UHFFFAOYSA-N 0 0 157.188 1.181 10 30 ADEERN CC1CC2(CC[C@H](C=O)O2)C1 306603096 345479027 /nfs/dbraw/zinc/47/90/27/345479027.db2.gz MFAFTUYMIPWNTE-QJAFJHJLSA-N 0 0 154.209 1.533 10 30 ADEERN CC1CC2(CC[C@@H](C=O)O2)C1 306603095 345479013 /nfs/dbraw/zinc/47/90/13/345479013.db2.gz MFAFTUYMIPWNTE-MGURRDGZSA-N 0 0 154.209 1.533 10 30 ADEERN C#Cc1ccnn1CC(C)C 306604282 345479559 /nfs/dbraw/zinc/47/95/59/345479559.db2.gz YUFJHDVZBULQNB-UHFFFAOYSA-N 0 0 148.209 1.520 10 30 ADEERN Cc1cc(Cn2cc(C#N)cn2)on1 306604266 345479585 /nfs/dbraw/zinc/47/95/85/345479585.db2.gz YQTOOBZSSKBZNW-UHFFFAOYSA-N 0 0 188.190 1.100 10 30 ADEERN C#CC(C)(C)NC(=O)C(F)=C(C)C 306604657 345479973 /nfs/dbraw/zinc/47/99/73/345479973.db2.gz ORYPSYONPTWBQL-UHFFFAOYSA-N 0 0 183.226 1.778 10 30 ADEERN Cc1cc(F)cc(C#N)n1 306604450 345480048 /nfs/dbraw/zinc/48/00/48/345480048.db2.gz OCHZLTJNLVMBTJ-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN C[C@H](C#N)C(=O)CC1(C)CC1 306604893 345480072 /nfs/dbraw/zinc/48/00/72/345480072.db2.gz FLHHUPNWHDRYRG-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN N#Cc1cc([N+](=O)[O-])cnc1F 306604636 345480176 /nfs/dbraw/zinc/48/01/76/345480176.db2.gz OOVQUQCARKQBRN-UHFFFAOYSA-N 0 0 167.099 1.001 10 30 ADEERN O=CCCC(=O)Nc1ccsc1 306604443 345480186 /nfs/dbraw/zinc/48/01/86/345480186.db2.gz OBBJBUNLLBAHMM-UHFFFAOYSA-N 0 0 183.232 1.666 10 30 ADEERN CC#CC(=O)N[C@@H](C)c1ccoc1 306605107 345480727 /nfs/dbraw/zinc/48/07/27/345480727.db2.gz PGGSVHJOWYNZDA-QMMMGPOBSA-N 0 0 177.203 1.480 10 30 ADEERN COC(=O)c1c(F)ccc(C#N)c1C 306605403 345480755 /nfs/dbraw/zinc/48/07/55/345480755.db2.gz PNNXVXJIWSKTNV-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN COC(=O)c1cc(C#N)c(Cl)cn1 306605639 345480775 /nfs/dbraw/zinc/48/07/75/345480775.db2.gz QCDGRXBJFOTWJK-UHFFFAOYSA-N 0 0 196.593 1.393 10 30 ADEERN C=CCNc1ncc(F)cc1N 306605692 345480794 /nfs/dbraw/zinc/48/07/94/345480794.db2.gz GFNKQNIIHJFWQG-UHFFFAOYSA-N 0 0 167.187 1.401 10 30 ADEERN 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/nfs/dbraw/zinc/51/60/09/345516009.db2.gz DMJTXFZYQZIHOZ-YUMQZZPRSA-N 0 0 180.251 1.403 10 30 ADEERN C[C@@H]1C[C@H]1C(=O)N(C)C(C)(C)C#N 306647589 345516038 /nfs/dbraw/zinc/51/60/38/345516038.db2.gz DMJTXFZYQZIHOZ-HTQZYQBOSA-N 0 0 180.251 1.403 10 30 ADEERN C[C@H]1C[C@H]1C(=O)N(C)C(C)(C)C#N 306647591 345516045 /nfs/dbraw/zinc/51/60/45/345516045.db2.gz DMJTXFZYQZIHOZ-JGVFFNPUSA-N 0 0 180.251 1.403 10 30 ADEERN CCC[C@](C)(O)C1(C#N)CC1 306650015 345516942 /nfs/dbraw/zinc/51/69/42/345516942.db2.gz FJRSQVABBUQBLA-QMMMGPOBSA-N 0 0 153.225 1.841 10 30 ADEERN CN(C1=CC(=O)CC1)C(C)(C)C 306649800 345516962 /nfs/dbraw/zinc/51/69/62/345516962.db2.gz DUWUQLLJDWKMHN-UHFFFAOYSA-N 0 0 167.252 1.964 10 30 ADEERN CCC[C@@](C)(O)C1(C#N)CC1 306650012 345517079 /nfs/dbraw/zinc/51/70/79/345517079.db2.gz FJRSQVABBUQBLA-MRVPVSSYSA-N 0 0 153.225 1.841 10 30 ADEERN C#CCN(C)c1ncc(N)cc1Cl 306650247 345517812 /nfs/dbraw/zinc/51/78/12/345517812.db2.gz FGTAGGPRKFFPJL-UHFFFAOYSA-N 0 0 195.653 1.387 10 30 ADEERN Cc1nnc(S[C@@H](C)C#N)nc1C 306651542 345518320 /nfs/dbraw/zinc/51/83/20/345518320.db2.gz GCFCGWBFWDAYIX-YFKPBYRVSA-N 0 0 194.263 1.493 10 30 ADEERN N/N=C/c1cc([N+](=O)[O-])ccc1F 306651554 345518498 /nfs/dbraw/zinc/51/84/98/345518498.db2.gz GDLDSLJAQMOFRF-ONNFQVAWSA-N 0 0 183.142 1.027 10 30 ADEERN Cc1nnc(S[C@H](C)C#N)nc1C 306651541 345518521 /nfs/dbraw/zinc/51/85/21/345518521.db2.gz GCFCGWBFWDAYIX-RXMQYKEDSA-N 0 0 194.263 1.493 10 30 ADEERN C#CC(=O)NCc1ccc(Cl)o1 306651315 345518623 /nfs/dbraw/zinc/51/86/23/345518623.db2.gz FXEDBNGGUZQMEF-UHFFFAOYSA-N 0 0 183.594 1.182 10 30 ADEERN CC(=O)/C=C1/COC(C)(C)C1 306651322 345518635 /nfs/dbraw/zinc/51/86/35/345518635.db2.gz HYYZCIHUWWJUHX-XBXARRHUSA-N 0 0 154.209 1.701 10 30 ADEERN CC[C@@H]1C[C@H]1C(=O)NC(C)(C)C#N 306652439 345518936 /nfs/dbraw/zinc/51/89/36/345518936.db2.gz GLTZSWNAQVZOSB-HTQZYQBOSA-N 0 0 180.251 1.451 10 30 ADEERN CC#C[C@@](C)(O)c1cccc(OC)c1 306652934 345519153 /nfs/dbraw/zinc/51/91/53/345519153.db2.gz GPCSKYAKSFWGFZ-GFCCVEGCSA-N 0 0 190.242 1.926 10 30 ADEERN CC#C[C@](C)(O)c1cccc(OC)c1 306652936 345519162 /nfs/dbraw/zinc/51/91/62/345519162.db2.gz GPCSKYAKSFWGFZ-LBPRGKRZSA-N 0 0 190.242 1.926 10 30 ADEERN CCN[C@]1(C#N)C[C@@H](OC)C12CCC2 306653585 345519639 /nfs/dbraw/zinc/51/96/39/345519639.db2.gz HBQDLUMGIIUKKI-KOLCDFICSA-N 0 0 194.278 1.447 10 30 ADEERN CCN[C@@]1(C#N)C[C@@H](OC)C12CCC2 306653591 345519641 /nfs/dbraw/zinc/51/96/41/345519641.db2.gz HBQDLUMGIIUKKI-MWLCHTKSSA-N 0 0 194.278 1.447 10 30 ADEERN CCN[C@@]1(C#N)C[C@H](OC)C12CCC2 306653579 345519654 /nfs/dbraw/zinc/51/96/54/345519654.db2.gz HBQDLUMGIIUKKI-GXSJLCMTSA-N 0 0 194.278 1.447 10 30 ADEERN CCN[C@]1(C#N)C[C@H](OC)C12CCC2 306653597 345519791 /nfs/dbraw/zinc/51/97/91/345519791.db2.gz HBQDLUMGIIUKKI-ONGXEEELSA-N 0 0 194.278 1.447 10 30 ADEERN C#CC(=O)Nc1ccc(SC)cn1 306653022 345519821 /nfs/dbraw/zinc/51/98/21/345519821.db2.gz GSZAKXVHFIIAAU-UHFFFAOYSA-N 0 0 192.243 1.375 10 30 ADEERN C[C@@]1(C=O)CC[C@](C)(C2CC2)O1 306654692 345520169 /nfs/dbraw/zinc/52/01/69/345520169.db2.gz WMDLBXOMGUEZLM-VHSXEESVSA-N 0 0 168.236 1.923 10 30 ADEERN C[C@@]1(C2CC2)CC[C@](C)(C=O)O1 306654693 345520338 /nfs/dbraw/zinc/52/03/38/345520338.db2.gz WMDLBXOMGUEZLM-ZJUUUORDSA-N 0 0 168.236 1.923 10 30 ADEERN C[C@@]1(C=O)CC[C@@](C)(C2CC2)O1 306654691 345520434 /nfs/dbraw/zinc/52/04/34/345520434.db2.gz WMDLBXOMGUEZLM-UWVGGRQHSA-N 0 0 168.236 1.923 10 30 ADEERN C[C@]1(C=O)CC[C@](C)(C2CC2)O1 306654490 345520469 /nfs/dbraw/zinc/52/04/69/345520469.db2.gz WMDLBXOMGUEZLM-NXEZZACHSA-N 0 0 168.236 1.923 10 30 ADEERN N#Cc1nc([N+](=O)[O-])ccc1Cl 306655060 345521029 /nfs/dbraw/zinc/52/10/29/345521029.db2.gz XJVNNLIVVLIFAO-UHFFFAOYSA-N 0 0 183.554 1.515 10 30 ADEERN C#CCN(CC#N)[C@H]1CC[C@H](C)C1 306656761 345522672 /nfs/dbraw/zinc/52/26/72/345522672.db2.gz CNMRFDDEEJGZFF-QWRGUYRKSA-N 0 0 176.263 1.634 10 30 ADEERN Cc1cc2c([nH]1)CCC[C@@H]2NCC#N 306656695 345521812 /nfs/dbraw/zinc/52/18/12/345521812.db2.gz HGFAJDBNCLMEPI-JTQLQIEISA-N 0 0 189.262 1.814 10 30 ADEERN CO/N=C/c1cccnc1Cl 306656500 345521831 /nfs/dbraw/zinc/52/18/31/345521831.db2.gz CHGQIYSXDVHDJS-BJMVGYQFSA-N 0 0 170.599 1.715 10 30 ADEERN Cc1cc2c([nH]1)CCC[C@H]2NCC#N 306656699 345521884 /nfs/dbraw/zinc/52/18/84/345521884.db2.gz HGFAJDBNCLMEPI-SNVBAGLBSA-N 0 0 189.262 1.814 10 30 ADEERN CN(CC1CC1)c1ccc(C#N)nn1 306655984 345521923 /nfs/dbraw/zinc/52/19/23/345521923.db2.gz LBWYHFABZBGFDZ-UHFFFAOYSA-N 0 0 188.234 1.194 10 30 ADEERN N#Cc1ccc(N2CCCCN2)cc1 306657171 345522666 /nfs/dbraw/zinc/52/26/66/345522666.db2.gz MJDRRERCAMOCIK-UHFFFAOYSA-N 0 0 187.246 1.663 10 30 ADEERN C[C@@H](S)C(=O)N1CCC2(CC2)C1 306656911 345522695 /nfs/dbraw/zinc/52/26/95/345522695.db2.gz MAWKXPUSJLLRCI-SSDOTTSWSA-N 0 0 185.292 1.317 10 30 ADEERN C[C@H](S)C(=O)N1CCC2(CC2)C1 306656912 345522723 /nfs/dbraw/zinc/52/27/23/345522723.db2.gz MAWKXPUSJLLRCI-ZETCQYMHSA-N 0 0 185.292 1.317 10 30 ADEERN C#CCN(CC#N)[C@H]1CC[C@@H](C)C1 306656758 345522782 /nfs/dbraw/zinc/52/27/82/345522782.db2.gz CNMRFDDEEJGZFF-MNOVXSKESA-N 0 0 176.263 1.634 10 30 ADEERN COC[C@@H](C#N)Nc1cccc(C)c1 306657012 345522882 /nfs/dbraw/zinc/52/28/82/345522882.db2.gz HMZIJGYPTRIFOP-LLVKDONJSA-N 0 0 190.246 1.946 10 30 ADEERN C#CCN(CC#N)[C@@H]1CC[C@@H](C)C1 306656753 345522907 /nfs/dbraw/zinc/52/29/07/345522907.db2.gz CNMRFDDEEJGZFF-GHMZBOCLSA-N 0 0 176.263 1.634 10 30 ADEERN C#CCN(CC#N)[C@@H]1CC[C@H](C)C1 306656765 345522908 /nfs/dbraw/zinc/52/29/08/345522908.db2.gz CNMRFDDEEJGZFF-WDEREUQCSA-N 0 0 176.263 1.634 10 30 ADEERN COC[C@H](C#N)Nc1cccc(C)c1 306657013 345522914 /nfs/dbraw/zinc/52/29/14/345522914.db2.gz HMZIJGYPTRIFOP-NSHDSACASA-N 0 0 190.246 1.946 10 30 ADEERN O=C[C@@H](O)Cc1sccc1Cl 306658608 345523893 /nfs/dbraw/zinc/52/38/93/345523893.db2.gz IXCYOZFRZGURBH-YFKPBYRVSA-N 0 0 190.651 1.504 10 30 ADEERN O=C[C@H](O)Cc1sccc1Cl 306658607 345523908 /nfs/dbraw/zinc/52/39/08/345523908.db2.gz IXCYOZFRZGURBH-RXMQYKEDSA-N 0 0 190.651 1.504 10 30 ADEERN C#CC(C)(C)Oc1cnc(Cl)cn1 306658290 345524099 /nfs/dbraw/zinc/52/40/99/345524099.db2.gz NSNQEIOEGAZQTL-UHFFFAOYSA-N 0 0 196.637 1.921 10 30 ADEERN C=CCNC(=O)Nc1oncc1C 306659566 345524533 /nfs/dbraw/zinc/52/45/33/345524533.db2.gz LTLZWGHXFHJQJG-UHFFFAOYSA-N 0 0 181.195 1.291 10 30 ADEERN C#CCCC(=O)N[C@@H]1CCC1(C)C 306659039 345524579 /nfs/dbraw/zinc/52/45/79/345524579.db2.gz JHCZHDZAYYLTMB-SECBINFHSA-N 0 0 179.263 1.705 10 30 ADEERN CO/N=C(/C)c1ccc(N)nc1 306658879 345524600 /nfs/dbraw/zinc/52/46/00/345524600.db2.gz KYNUYCTXWOVWMR-WDZFZDKYSA-N 0 0 165.196 1.034 10 30 ADEERN CC(C)(C)NC(=O)CC1(C#N)CC1 306659765 345524733 /nfs/dbraw/zinc/52/47/33/345524733.db2.gz LXHJESFGPAIMEH-UHFFFAOYSA-N 0 0 180.251 1.595 10 30 ADEERN C#CCCC(=O)N[C@H]1CCC1(C)C 306659040 345524786 /nfs/dbraw/zinc/52/47/86/345524786.db2.gz JHCZHDZAYYLTMB-VIFPVBQESA-N 0 0 179.263 1.705 10 30 ADEERN C=C(c1n[nH]c(=O)s1)C(F)(F)F 306661470 345525739 /nfs/dbraw/zinc/52/57/39/345525739.db2.gz RUYVRSDYDWAOKC-UHFFFAOYSA-N 0 0 196.153 1.407 10 30 ADEERN COC(=O)c1c(O)cc(C)cc1C#N 306661662 345525801 /nfs/dbraw/zinc/52/58/01/345525801.db2.gz SDVRIWDTGCRYEF-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN N/C(Cc1sccc1Cl)=N/O 306661320 345526173 /nfs/dbraw/zinc/52/61/73/345526173.db2.gz RRHDVJYMXGZIBR-UHFFFAOYSA-N 0 0 190.655 1.690 10 30 ADEERN C#CCn1ccc(Cl)n1 306663309 345527010 /nfs/dbraw/zinc/52/70/10/345527010.db2.gz QPDUYNROVUUAEL-UHFFFAOYSA-N 0 0 140.573 1.170 10 30 ADEERN N#Cc1c(F)ccc([C@@H]2CC[NH2+]2)c1[O-] 306662845 345527068 /nfs/dbraw/zinc/52/70/68/345527068.db2.gz USDXNJZXSNCBJZ-VIFPVBQESA-N 0 0 192.193 1.437 10 30 ADEERN CC[C@H](C#N)N(C)[C@@H]1C[C@H](C)O[C@@H]1C 306664050 345527650 /nfs/dbraw/zinc/52/76/50/345527650.db2.gz RLZCKOKTQQUBMA-LNFKQOIKSA-N 0 0 196.294 1.786 10 30 ADEERN CC[C@H](C#N)N(C)[C@@H]1C[C@@H](C)O[C@@H]1C 306664048 345527944 /nfs/dbraw/zinc/52/79/44/345527944.db2.gz RLZCKOKTQQUBMA-GWOFURMSSA-N 0 0 196.294 1.786 10 30 ADEERN CC[C@H](C#N)N(C)[C@@H]1C[C@@H](C)O[C@H]1C 306664049 345527774 /nfs/dbraw/zinc/52/77/74/345527774.db2.gz RLZCKOKTQQUBMA-LMLFDSFASA-N 0 0 196.294 1.786 10 30 ADEERN CC[C@H](C#N)N(C)[C@@H]1C[C@H](C)O[C@H]1C 306664051 345527833 /nfs/dbraw/zinc/52/78/33/345527833.db2.gz RLZCKOKTQQUBMA-UKKRHICBSA-N 0 0 196.294 1.786 10 30 ADEERN C=CCONCC(=C)C 306664272 345527919 /nfs/dbraw/zinc/52/79/19/345527919.db2.gz RTHJDZABAIDFHR-UHFFFAOYSA-N 0 0 127.187 1.270 10 30 ADEERN C[C@@H](Nc1cc(C#N)cnn1)C(F)F 306665242 345528810 /nfs/dbraw/zinc/52/88/10/345528810.db2.gz XXBYOWZMVFYJKM-RXMQYKEDSA-N 0 0 198.176 1.414 10 30 ADEERN C[C@H](Nc1cc(C#N)cnn1)C(F)F 306665243 345528894 /nfs/dbraw/zinc/52/88/94/345528894.db2.gz XXBYOWZMVFYJKM-YFKPBYRVSA-N 0 0 198.176 1.414 10 30 ADEERN N#Cc1cnc(OC(F)F)c(N)c1 306665506 345529181 /nfs/dbraw/zinc/52/91/81/345529181.db2.gz YHSGYXYJTACPOJ-UHFFFAOYSA-N 0 0 185.133 1.137 10 30 ADEERN COC(=O)c1ccc(C)c(C#N)c1O 306666151 345529326 /nfs/dbraw/zinc/52/93/26/345529326.db2.gz ZAWQVOBWNXBWPS-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN C=CCC(=O)[C@@]1(C)C[C@@H]1F 306666677 345529333 /nfs/dbraw/zinc/52/93/33/345529333.db2.gz AANREBMGJLSAOK-XPUUQOCRSA-N 0 0 142.173 1.880 10 30 ADEERN C=C[C@H](C)Nc1cc(C#N)cnn1 306666205 345529667 /nfs/dbraw/zinc/52/96/67/345529667.db2.gz ZFSNSCXHOXIYJX-ZETCQYMHSA-N 0 0 174.207 1.335 10 30 ADEERN C=CCC(=O)[C@@]1(C)C[C@H]1F 306666672 345529401 /nfs/dbraw/zinc/52/94/01/345529401.db2.gz AANREBMGJLSAOK-SVRRBLITSA-N 0 0 142.173 1.880 10 30 ADEERN C=CCC(=O)[C@]1(C)C[C@@H]1F 306666665 345529496 /nfs/dbraw/zinc/52/94/96/345529496.db2.gz AANREBMGJLSAOK-POYBYMJQSA-N 0 0 142.173 1.880 10 30 ADEERN COC(=O)c1cncc(Cl)c1C#N 306666644 345529680 /nfs/dbraw/zinc/52/96/80/345529680.db2.gz ZZXBCITVXBMCGQ-UHFFFAOYSA-N 0 0 196.593 1.393 10 30 ADEERN C=C[C@@H](C)Nc1cc(C#N)cnn1 306666204 345529689 /nfs/dbraw/zinc/52/96/89/345529689.db2.gz ZFSNSCXHOXIYJX-SSDOTTSWSA-N 0 0 174.207 1.335 10 30 ADEERN C=CCC(=O)[C@]1(C)C[C@H]1F 306666655 345529786 /nfs/dbraw/zinc/52/97/86/345529786.db2.gz AANREBMGJLSAOK-HTRCEHHLSA-N 0 0 142.173 1.880 10 30 ADEERN CC#Cc1cnco1 306667694 345529960 /nfs/dbraw/zinc/52/99/60/345529960.db2.gz JRWRICWSQMQHMC-UHFFFAOYSA-N 0 0 107.112 1.046 10 30 ADEERN C#C[C@H](C)NC(=O)c1csc(C)c1 306668430 345530617 /nfs/dbraw/zinc/53/06/17/345530617.db2.gz WIUGHQVDZZTVDV-ZETCQYMHSA-N 0 0 193.271 1.808 10 30 ADEERN CCC(C)(C)Oc1ncncc1C#N 306668147 345530727 /nfs/dbraw/zinc/53/07/27/345530727.db2.gz JXOMAXXJMLZWIB-UHFFFAOYSA-N 0 0 191.234 1.916 10 30 ADEERN C#C[C@@H](C)NC(=O)c1csc(C)c1 306668429 345530835 /nfs/dbraw/zinc/53/08/35/345530835.db2.gz WIUGHQVDZZTVDV-SSDOTTSWSA-N 0 0 193.271 1.808 10 30 ADEERN C#Cc1nc(CCC)[nH]c(=O)c1C 306667947 345530838 /nfs/dbraw/zinc/53/08/38/345530838.db2.gz FCWFSBHHBRXDEM-UHFFFAOYSA-N 0 0 176.219 1.424 10 30 ADEERN C=C(C)CNc1nc(C)ncc1C#N 306667853 345530850 /nfs/dbraw/zinc/53/08/50/345530850.db2.gz JWHPFYSNWQHICM-UHFFFAOYSA-N 0 0 188.234 1.645 10 30 ADEERN Cc1coc(NCCC#N)n1 306668050 345531009 /nfs/dbraw/zinc/53/10/09/345531009.db2.gz VYTHTDMZAVFGLG-UHFFFAOYSA-N 0 0 151.169 1.309 10 30 ADEERN CN[C@@H](C#N)c1csc(C)c1 306668732 345531237 /nfs/dbraw/zinc/53/12/37/345531237.db2.gz GBFUQKZDNATFCW-QMMMGPOBSA-N 0 0 166.249 1.841 10 30 ADEERN CN[C@H](C#N)c1csc(C)c1 306668729 345531407 /nfs/dbraw/zinc/53/14/07/345531407.db2.gz GBFUQKZDNATFCW-MRVPVSSYSA-N 0 0 166.249 1.841 10 30 ADEERN N#Cc1cnc([N+](=O)[O-])c(F)c1 306669889 345531719 /nfs/dbraw/zinc/53/17/19/345531719.db2.gz BQYZIRJKQVBDDV-UHFFFAOYSA-N 0 0 167.099 1.001 10 30 ADEERN C#C[C@](C)(CC)NC(=O)C=C(C)C 306669366 345531753 /nfs/dbraw/zinc/53/17/53/345531753.db2.gz GUQPCZDEOCYHJS-LLVKDONJSA-N 0 0 179.263 1.871 10 30 ADEERN CC(C)O[C@H](C#N)[C@H]1CC[C@@H](C)O1 306669271 345531758 /nfs/dbraw/zinc/53/17/58/345531758.db2.gz GKMTVZJDGGTKPH-OPRDCNLKSA-N 0 0 183.251 1.871 10 30 ADEERN CC(=O)/C=C/c1ccncc1C 306669401 345531767 /nfs/dbraw/zinc/53/17/67/345531767.db2.gz WWCFIMNGYLHBRA-ONEGZZNKSA-N 0 0 161.204 1.992 10 30 ADEERN CC(C)O[C@H](C#N)[C@H]1CCCOC1 306669856 345531768 /nfs/dbraw/zinc/53/17/68/345531768.db2.gz GWZKHKWVODCTBP-VHSXEESVSA-N 0 0 183.251 1.730 10 30 ADEERN CC(C)O[C@@H](C#N)[C@@H]1CCCOC1 306669858 345531804 /nfs/dbraw/zinc/53/18/04/345531804.db2.gz GWZKHKWVODCTBP-ZJUUUORDSA-N 0 0 183.251 1.730 10 30 ADEERN CC(C)O[C@H](C#N)[C@@H]1CCCOC1 306669847 345531806 /nfs/dbraw/zinc/53/18/06/345531806.db2.gz GWZKHKWVODCTBP-NXEZZACHSA-N 0 0 183.251 1.730 10 30 ADEERN CC(C)O[C@@H](C#N)[C@H]1CCCOC1 306669853 345531821 /nfs/dbraw/zinc/53/18/21/345531821.db2.gz GWZKHKWVODCTBP-UWVGGRQHSA-N 0 0 183.251 1.730 10 30 ADEERN C#C[C@@](C)(CC)NC(=O)C=C(C)C 306669367 345531917 /nfs/dbraw/zinc/53/19/17/345531917.db2.gz GUQPCZDEOCYHJS-NSHDSACASA-N 0 0 179.263 1.871 10 30 ADEERN CC(C)O[C@H](C#N)[C@H]1CC[C@H](C)O1 306669267 345531937 /nfs/dbraw/zinc/53/19/37/345531937.db2.gz GKMTVZJDGGTKPH-IVZWLZJFSA-N 0 0 183.251 1.871 10 30 ADEERN C[C@@H]1C[C@H](NC2=CC(=O)CC2)[C@@H]1C 306670189 345532516 /nfs/dbraw/zinc/53/25/16/345532516.db2.gz XJGYPADZPLVMQX-XLDPMVHQSA-N 0 0 179.263 1.867 10 30 ADEERN COC(=O)c1cc(O)c(C)c(C#N)c1 306670272 345532447 /nfs/dbraw/zinc/53/24/47/345532447.db2.gz CLRMXUQHWWEANW-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN C[C@@H]1[C@@H](NC2=CC(=O)CC2)C[C@H]1C 306670183 345532533 /nfs/dbraw/zinc/53/25/33/345532533.db2.gz XJGYPADZPLVMQX-FYBVGQRMSA-N 0 0 179.263 1.867 10 30 ADEERN C[C@H]1[C@H](C)C[C@H]1NC1=CC(=O)CC1 306670187 345532558 /nfs/dbraw/zinc/53/25/58/345532558.db2.gz XJGYPADZPLVMQX-VHSKPIJISA-N 0 0 179.263 1.867 10 30 ADEERN C[C@@H]1C[C@@H](NC2=CC(=O)CC2)[C@@H]1C 306670185 345532686 /nfs/dbraw/zinc/53/26/86/345532686.db2.gz XJGYPADZPLVMQX-SOCHQFKDSA-N 0 0 179.263 1.867 10 30 ADEERN C=C[C@@H](NN)c1cc(C)cs1 306671752 345533009 /nfs/dbraw/zinc/53/30/09/345533009.db2.gz ZIFUNAYBVICSNF-SSDOTTSWSA-N 0 0 168.265 1.747 10 30 ADEERN Cc1cc(NC2=NCCC2)no1 306670890 345533011 /nfs/dbraw/zinc/53/30/11/345533011.db2.gz XZXWFGQJUFHSTK-UHFFFAOYSA-N 0 0 165.196 1.396 10 30 ADEERN COc1ccc(C#CC(C)(C)O)s1 306671068 345533210 /nfs/dbraw/zinc/53/32/10/345533210.db2.gz YEJCCNWHADEMBW-UHFFFAOYSA-N 0 0 196.271 1.879 10 30 ADEERN C=C[C@H](NN)c1cc(C)cs1 306671753 345533376 /nfs/dbraw/zinc/53/33/76/345533376.db2.gz ZIFUNAYBVICSNF-ZETCQYMHSA-N 0 0 168.265 1.747 10 30 ADEERN CC[C@](C)(C#N)NC(=O)C1=CCC1 306673041 345534147 /nfs/dbraw/zinc/53/41/47/345534147.db2.gz MSLUGTYYMCSMFU-SNVBAGLBSA-N 0 0 178.235 1.515 10 30 ADEERN C#CCCCNc1cc(C)c(C)nn1 306673224 345534168 /nfs/dbraw/zinc/53/41/68/345534168.db2.gz NAEAVQGWHOOZMP-UHFFFAOYSA-N 0 0 189.262 1.919 10 30 ADEERN C#C[C@@H](O)C1(OC)CCCCC1 306672975 345534345 /nfs/dbraw/zinc/53/43/45/345534345.db2.gz MOJFZMSJKOIEBA-SECBINFHSA-N 0 0 168.236 1.330 10 30 ADEERN C#C[C@H](O)C1(OC)CCCCC1 306672977 345534446 /nfs/dbraw/zinc/53/44/46/345534446.db2.gz MOJFZMSJKOIEBA-VIFPVBQESA-N 0 0 168.236 1.330 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)C1=CCC1 306673040 345534465 /nfs/dbraw/zinc/53/44/65/345534465.db2.gz MSLUGTYYMCSMFU-JTQLQIEISA-N 0 0 178.235 1.515 10 30 ADEERN CCCN(C)c1nc(C)ncc1C#N 306673659 345534942 /nfs/dbraw/zinc/53/49/42/345534942.db2.gz OEEVYMDVMOFZJR-UHFFFAOYSA-N 0 0 190.250 1.503 10 30 ADEERN COC[C@H](C#N)Nc1ccc(F)cc1 306673729 345535086 /nfs/dbraw/zinc/53/50/86/345535086.db2.gz OHSCCSWLQLNKHM-JTQLQIEISA-N 0 0 194.209 1.776 10 30 ADEERN COC[C@@H](C#N)Nc1ccc(F)cc1 306673730 345535253 /nfs/dbraw/zinc/53/52/53/345535253.db2.gz OHSCCSWLQLNKHM-SNVBAGLBSA-N 0 0 194.209 1.776 10 30 ADEERN CC[C@H](C)[C@H](O)C1(C#N)CC1 306673894 345535407 /nfs/dbraw/zinc/53/54/07/345535407.db2.gz OTKQIGHVSVWCSD-YUMQZZPRSA-N 0 0 153.225 1.697 10 30 ADEERN CC[C@@H](C)[C@H](O)C1(C#N)CC1 306673893 345535445 /nfs/dbraw/zinc/53/54/45/345535445.db2.gz OTKQIGHVSVWCSD-SFYZADRCSA-N 0 0 153.225 1.697 10 30 ADEERN CC[C@H](C)[C@@H](O)C1(C#N)CC1 306673892 345535451 /nfs/dbraw/zinc/53/54/51/345535451.db2.gz OTKQIGHVSVWCSD-JGVFFNPUSA-N 0 0 153.225 1.697 10 30 ADEERN CC[C@@H](C)[C@@H](O)C1(C#N)CC1 306673891 345535614 /nfs/dbraw/zinc/53/56/14/345535614.db2.gz OTKQIGHVSVWCSD-HTQZYQBOSA-N 0 0 153.225 1.697 10 30 ADEERN CC(C)[C@H](C)n1ccnc1/C(N)=N/O 306674282 345536077 /nfs/dbraw/zinc/53/60/77/345536077.db2.gz QBIVIWJXRFSVDK-ZETCQYMHSA-N 0 0 196.254 1.195 10 30 ADEERN CO[C@H]1C[C@@H](C#N)C12CCC2 306674443 345536300 /nfs/dbraw/zinc/53/63/00/345536300.db2.gz QHVZUPHQYKVLKN-YUMQZZPRSA-N 0 0 151.209 1.715 10 30 ADEERN CO[C@H]1C[C@H](C#N)C12CCC2 306674442 345536318 /nfs/dbraw/zinc/53/63/18/345536318.db2.gz QHVZUPHQYKVLKN-SFYZADRCSA-N 0 0 151.209 1.715 10 30 ADEERN CC(C)[C@@H](C)n1ccnc1/C(N)=N/O 306674281 345536370 /nfs/dbraw/zinc/53/63/70/345536370.db2.gz QBIVIWJXRFSVDK-SSDOTTSWSA-N 0 0 196.254 1.195 10 30 ADEERN CO[C@@H]1C[C@@H](C#N)C12CCC2 306674441 345536494 /nfs/dbraw/zinc/53/64/94/345536494.db2.gz QHVZUPHQYKVLKN-JGVFFNPUSA-N 0 0 151.209 1.715 10 30 ADEERN CO[C@@H]1C[C@H](C#N)C12CCC2 306674440 345536589 /nfs/dbraw/zinc/53/65/89/345536589.db2.gz QHVZUPHQYKVLKN-HTQZYQBOSA-N 0 0 151.209 1.715 10 30 ADEERN C[C@@H](O)CCNc1ccncc1C#N 306675015 345537084 /nfs/dbraw/zinc/53/70/84/345537084.db2.gz RTEFNEITNATLJZ-MRVPVSSYSA-N 0 0 191.234 1.136 10 30 ADEERN CC1(C)CN(c2nnccc2C#N)C1 306675732 345537494 /nfs/dbraw/zinc/53/74/94/345537494.db2.gz UFBGCUZJLLFLLB-UHFFFAOYSA-N 0 0 188.234 1.194 10 30 ADEERN Cc1c(C#N)ccc(=O)n1CC1CC1 306675741 345537672 /nfs/dbraw/zinc/53/76/72/345537672.db2.gz UFPLQEDAHCFYEQ-UHFFFAOYSA-N 0 0 188.230 1.438 10 30 ADEERN CN[C@@]1(C#N)C[C@@H](OC)C12CCC2 306675913 345537957 /nfs/dbraw/zinc/53/79/57/345537957.db2.gz UTYHTMBWBDJSHB-PSASIEDQSA-N 0 0 180.251 1.057 10 30 ADEERN CN[C@]1(C#N)C[C@@H](OC)C12CCC2 306675914 345537989 /nfs/dbraw/zinc/53/79/89/345537989.db2.gz UTYHTMBWBDJSHB-SCZZXKLOSA-N 0 0 180.251 1.057 10 30 ADEERN N#C[C@]1([C@H]2CCC[C@H]2O)CCCOC1 306676097 345538007 /nfs/dbraw/zinc/53/80/07/345538007.db2.gz VHKDXLDKTKJCCT-HBNTYKKESA-N 0 0 195.262 1.468 10 30 ADEERN C#CCCNc1cncc(SC)n1 306676045 345538053 /nfs/dbraw/zinc/53/80/53/345538053.db2.gz VDEUUDGVQRGCKH-UHFFFAOYSA-N 0 0 193.275 1.634 10 30 ADEERN N#C[C@]1([C@@H]2CCC[C@H]2O)CCCOC1 306676096 345538103 /nfs/dbraw/zinc/53/81/03/345538103.db2.gz VHKDXLDKTKJCCT-GMTAPVOTSA-N 0 0 195.262 1.468 10 30 ADEERN CC#C[C@H](O)c1ccc(OC)c(F)c1 306676103 345538181 /nfs/dbraw/zinc/53/81/81/345538181.db2.gz VHSDABXNHAUVCZ-JTQLQIEISA-N 0 0 194.205 1.891 10 30 ADEERN N#C[C@]1([C@@H]2CCC[C@@H]2O)CCCOC1 306676098 345538232 /nfs/dbraw/zinc/53/82/32/345538232.db2.gz VHKDXLDKTKJCCT-OUAUKWLOSA-N 0 0 195.262 1.468 10 30 ADEERN CC#C[C@@H](O)c1ccc(OC)c(F)c1 306676104 345538303 /nfs/dbraw/zinc/53/83/03/345538303.db2.gz VHSDABXNHAUVCZ-SNVBAGLBSA-N 0 0 194.205 1.891 10 30 ADEERN CN[C@@]1(C#N)C[C@H](OC)C12CCC2 306675915 345538313 /nfs/dbraw/zinc/53/83/13/345538313.db2.gz UTYHTMBWBDJSHB-WCBMZHEXSA-N 0 0 180.251 1.057 10 30 ADEERN OCCC#Cc1ccc2c(c1)OCC2 306677068 345539252 /nfs/dbraw/zinc/53/92/52/345539252.db2.gz XZRXWPKWDQISRA-UHFFFAOYSA-N 0 0 188.226 1.355 10 30 ADEERN COc1nnc(NC[C@@H](C)C#N)s1 306677419 345539537 /nfs/dbraw/zinc/53/95/37/345539537.db2.gz YTJLCUYDDIOJGN-YFKPBYRVSA-N 0 0 198.251 1.118 10 30 ADEERN COc1nnc(NC[C@H](C)C#N)s1 306677418 345539552 /nfs/dbraw/zinc/53/95/52/345539552.db2.gz YTJLCUYDDIOJGN-RXMQYKEDSA-N 0 0 198.251 1.118 10 30 ADEERN C=C(C)CNN=C(C)C 306677339 345539564 /nfs/dbraw/zinc/53/95/64/345539564.db2.gz YORICCNQBUGGPX-UHFFFAOYSA-N 0 0 126.203 1.548 10 30 ADEERN CC1CC(N2CCO[C@H](C#N)C2)C1 306677401 345539633 /nfs/dbraw/zinc/53/96/33/345539633.db2.gz YRAQQJWSYWTPQV-UDNWOFFPSA-N 0 0 180.251 1.009 10 30 ADEERN CC(=O)[C@@](C)(C#N)CC1CC1 306677833 345539959 /nfs/dbraw/zinc/53/99/59/345539959.db2.gz ZZSHBXGFISTEGD-SECBINFHSA-N 0 0 151.209 1.905 10 30 ADEERN CC(=O)[C@](C)(C#N)CC1CC1 306677834 345539999 /nfs/dbraw/zinc/53/99/99/345539999.db2.gz ZZSHBXGFISTEGD-VIFPVBQESA-N 0 0 151.209 1.905 10 30 ADEERN CN(C#N)Cc1ccc(C#N)cc1 306678046 345540035 /nfs/dbraw/zinc/54/00/35/345540035.db2.gz AYASXRARJFGFGI-UHFFFAOYSA-N 0 0 171.203 1.471 10 30 ADEERN C=C(COC)[C@]1(O)C[C@H](C)[C@@H]1C 306678421 345540435 /nfs/dbraw/zinc/54/04/35/345540435.db2.gz AKZGSWDQPWLPAN-UJNFCWOMSA-N 0 0 170.252 1.596 10 30 ADEERN C=C(COC)[C@]1(O)C[C@@H](C)[C@@H]1C 306678410 345540502 /nfs/dbraw/zinc/54/05/02/345540502.db2.gz AKZGSWDQPWLPAN-FKTZTGRPSA-N 0 0 170.252 1.596 10 30 ADEERN N#Cc1ccnc(N)c1OC(F)F 306679427 345541863 /nfs/dbraw/zinc/54/18/63/345541863.db2.gz HQJXIUJCEHSXFX-UHFFFAOYSA-N 0 0 185.133 1.137 10 30 ADEERN C[C@H](S)C(=O)N(C)C(C)(C)C 306680960 345542950 /nfs/dbraw/zinc/54/29/50/345542950.db2.gz MOGZMSAEOJWBEK-LURJTMIESA-N 0 0 175.297 1.562 10 30 ADEERN C[C@@H](S)C(=O)N(C)C(C)(C)C 306680961 345543045 /nfs/dbraw/zinc/54/30/45/345543045.db2.gz MOGZMSAEOJWBEK-ZCFIWIBFSA-N 0 0 175.297 1.562 10 30 ADEERN Cc1cc(/C=N/N)cnc1Cl 306682068 345543279 /nfs/dbraw/zinc/54/32/79/345543279.db2.gz PYOPIHNWNAFWFV-NYYWCZLTSA-N 0 0 169.615 1.336 10 30 ADEERN C#Cc1ccnn1CC=C 306681993 345543483 /nfs/dbraw/zinc/54/34/83/345543483.db2.gz POMNKPOSOBEKDJ-UHFFFAOYSA-N 0 0 132.166 1.050 10 30 ADEERN C#C[C@@](C)(CC)Nc1cncc(N)n1 306682465 345543916 /nfs/dbraw/zinc/54/39/16/345543916.db2.gz RJSOWUDVYBHKEG-JTQLQIEISA-N 0 0 190.250 1.273 10 30 ADEERN C#C[C@](C)(CC)NC(=O)C1(C)CC1 306682895 345543922 /nfs/dbraw/zinc/54/39/22/345543922.db2.gz SYHFTZZQTRBDIU-LLVKDONJSA-N 0 0 179.263 1.705 10 30 ADEERN C#C[C@@](C)(CC)NC(=O)C1(C)CC1 306682896 345543999 /nfs/dbraw/zinc/54/39/99/345543999.db2.gz SYHFTZZQTRBDIU-NSHDSACASA-N 0 0 179.263 1.705 10 30 ADEERN C#C[C@](C)(CC)Nc1cncc(N)n1 306682466 345544061 /nfs/dbraw/zinc/54/40/61/345544061.db2.gz RJSOWUDVYBHKEG-SNVBAGLBSA-N 0 0 190.250 1.273 10 30 ADEERN C#CCN[C@@]1(C#N)CC2CCC1CC2 306683939 345544967 /nfs/dbraw/zinc/54/49/67/345544967.db2.gz YAHZGPDEJUUSFO-HTAVTVPLSA-N 0 0 188.274 1.682 10 30 ADEERN C[C@H](CO)/N=C/c1ccccc1O 306683879 345545005 /nfs/dbraw/zinc/54/50/05/345545005.db2.gz XTCUOZMIMHHYQZ-JMUHATKESA-N 0 0 179.219 1.192 10 30 ADEERN C#CCN[C@]1(C#N)CC2CCC1CC2 306683940 345545098 /nfs/dbraw/zinc/54/50/98/345545098.db2.gz YAHZGPDEJUUSFO-MCIGGMRASA-N 0 0 188.274 1.682 10 30 ADEERN C[C@@H](CO)/N=C/c1ccccc1O 306683880 345545216 /nfs/dbraw/zinc/54/52/16/345545216.db2.gz XTCUOZMIMHHYQZ-KIFNTFBYSA-N 0 0 179.219 1.192 10 30 ADEERN C#C[C@](C)(CC)NC(=O)NC1CCC1 306684097 345545578 /nfs/dbraw/zinc/54/55/78/345545578.db2.gz YRLYZEHZSWJEQA-LLVKDONJSA-N 0 0 194.278 1.640 10 30 ADEERN C#C[C@@](C)(CC)NC(=O)NC1CCC1 306684098 345545667 /nfs/dbraw/zinc/54/56/67/345545667.db2.gz YRLYZEHZSWJEQA-NSHDSACASA-N 0 0 194.278 1.640 10 30 ADEERN Cc1ncc(NC(=O)CCS)cn1 306684069 345545698 /nfs/dbraw/zinc/54/56/98/345545698.db2.gz YNRMWMLXZPMVTA-UHFFFAOYSA-N 0 0 197.263 1.043 10 30 ADEERN C#C[C@@](C)(CC)Nc1cccnn1 306684294 345545718 /nfs/dbraw/zinc/54/57/18/345545718.db2.gz ZLJUCKCCDLGLFT-JTQLQIEISA-N 0 0 175.235 1.690 10 30 ADEERN C#C[C@](C)(CC)Nc1cccnn1 306684295 345545757 /nfs/dbraw/zinc/54/57/57/345545757.db2.gz ZLJUCKCCDLGLFT-SNVBAGLBSA-N 0 0 175.235 1.690 10 30 ADEERN NN=Cc1c[nH]nc1-c1ccsc1 306684773 345546389 /nfs/dbraw/zinc/54/63/89/345546389.db2.gz BLAZIRCDOSAMAO-XCVCLJGOSA-N 0 0 192.247 1.431 10 30 ADEERN CC(=O)[C@](C)(C#N)c1nnc(C)s1 306684785 345546429 /nfs/dbraw/zinc/54/64/29/345546429.db2.gz BNAOPOOVMQLHHL-QMMMGPOBSA-N 0 0 195.247 1.217 10 30 ADEERN CC(=O)[C@@](C)(C#N)c1nnc(C)s1 306684784 345546555 /nfs/dbraw/zinc/54/65/55/345546555.db2.gz BNAOPOOVMQLHHL-MRVPVSSYSA-N 0 0 195.247 1.217 10 30 ADEERN CC[C@@H](O)C[C@]1(C#N)CCCS1 306685614 345546833 /nfs/dbraw/zinc/54/68/33/345546833.db2.gz CMAZSNQARKFINO-BDAKNGLRSA-N 0 0 185.292 1.937 10 30 ADEERN CC(C)C(C)(C)NCC#N 306686234 345546972 /nfs/dbraw/zinc/54/69/72/345546972.db2.gz FZIVTYXGTDOJJN-UHFFFAOYSA-N 0 0 140.230 1.534 10 30 ADEERN CC[C@@H](O)C[C@@]1(C#N)CCCS1 306685617 345547071 /nfs/dbraw/zinc/54/70/71/345547071.db2.gz CMAZSNQARKFINO-RKDXNWHRSA-N 0 0 185.292 1.937 10 30 ADEERN CC[C@H](O)C[C@@]1(C#N)CCCS1 306685615 345547111 /nfs/dbraw/zinc/54/71/11/345547111.db2.gz CMAZSNQARKFINO-DTWKUNHWSA-N 0 0 185.292 1.937 10 30 ADEERN CC(C)NC(=O)c1ccc(C#N)o1 306687789 345547991 /nfs/dbraw/zinc/54/79/91/345547991.db2.gz 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306721297 345571978 /nfs/dbraw/zinc/57/19/78/345571978.db2.gz DMJAQUKNUJQJIV-VIFPVBQESA-N 0 0 197.259 1.291 10 30 ADEERN O=C[C@@]1(CCO)CCc2ccccc21 306721320 345571982 /nfs/dbraw/zinc/57/19/82/345571982.db2.gz DOVBUOJVKGMBDP-LBPRGKRZSA-N 0 0 190.242 1.452 10 30 ADEERN CCNC(=NN)c1csc(C)c1C 306721246 345571997 /nfs/dbraw/zinc/57/19/97/345571997.db2.gz HTGGTGUYNZGHRC-UHFFFAOYSA-N 0 0 197.307 1.595 10 30 ADEERN O=C[C@]1(Cc2ccoc2)CCCOC1 306721358 345572212 /nfs/dbraw/zinc/57/22/12/345572212.db2.gz DRTWHYSHORKJHC-LLVKDONJSA-N 0 0 194.230 1.818 10 30 ADEERN O=C[C@@]1(Cc2ccoc2)CCCOC1 306721359 345572265 /nfs/dbraw/zinc/57/22/65/345572265.db2.gz DRTWHYSHORKJHC-NSHDSACASA-N 0 0 194.230 1.818 10 30 ADEERN O=C[C@]1(Cc2cscn2)CCOC1 306721296 345572273 /nfs/dbraw/zinc/57/22/73/345572273.db2.gz DMJAQUKNUJQJIV-SECBINFHSA-N 0 0 197.259 1.291 10 30 ADEERN C=CCNN=C1CC(C)C1 306752081 345592019 /nfs/dbraw/zinc/59/20/19/345592019.db2.gz NYZKMVVWKBGXIE-UHFFFAOYSA-N 0 0 138.214 1.548 10 30 ADEERN CC1(C)CC[C@@](C#N)(CCO)C1=O 306722119 345572430 /nfs/dbraw/zinc/57/24/30/345572430.db2.gz FKJPEROEQRPVFB-JTQLQIEISA-N 0 0 181.235 1.268 10 30 ADEERN CC1(C)CC(NC(=O)CS)C1 306721488 345572488 /nfs/dbraw/zinc/57/24/88/345572488.db2.gz HWMNMCIOPDHKHN-UHFFFAOYSA-N 0 0 173.281 1.221 10 30 ADEERN Cc1cc(=S)[nH]c(C)c1C#N 306721905 345572577 /nfs/dbraw/zinc/57/25/77/345572577.db2.gz ILJRRQLPHQTKPT-UHFFFAOYSA-N 0 0 164.233 1.859 10 30 ADEERN O=C1CCCC=C1c1cncnc1 306722988 345573170 /nfs/dbraw/zinc/57/31/70/345573170.db2.gz GEWTYUJAXOIUNC-UHFFFAOYSA-N 0 0 174.203 1.613 10 30 ADEERN CC1(C)CC[C@](C#N)(CCO)C1=O 306722125 345573189 /nfs/dbraw/zinc/57/31/89/345573189.db2.gz FKJPEROEQRPVFB-SNVBAGLBSA-N 0 0 181.235 1.268 10 30 ADEERN N#CCCNC(=O)[C@H]1CCC1(F)F 306723359 345573697 /nfs/dbraw/zinc/57/36/97/345573697.db2.gz GWRWQLLNESPADY-ZCFIWIBFSA-N 0 0 188.177 1.062 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NCCF 306723627 345573701 /nfs/dbraw/zinc/57/37/01/345573701.db2.gz SDUOQJCHMVRBIR-JGVFFNPUSA-N 0 0 156.204 1.238 10 30 ADEERN N#C[C@H]1CCC[C@@H]1Nc1ncccn1 306723746 345573784 /nfs/dbraw/zinc/57/37/84/345573784.db2.gz HOLSIKDCRQKZLY-BDAKNGLRSA-N 0 0 188.234 1.581 10 30 ADEERN Cn1cc(C2=CC(=O)CCCC2)nn1 306723285 345573796 /nfs/dbraw/zinc/57/37/96/345573796.db2.gz GTLAUGBWXHPQHG-UHFFFAOYSA-N 0 0 191.234 1.342 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NCCF 306723629 345573802 /nfs/dbraw/zinc/57/38/02/345573802.db2.gz SDUOQJCHMVRBIR-SFYZADRCSA-N 0 0 156.204 1.238 10 30 ADEERN N#C[C@H]1CCC[C@H]1Nc1ncccn1 306723749 345573854 /nfs/dbraw/zinc/57/38/54/345573854.db2.gz HOLSIKDCRQKZLY-RKDXNWHRSA-N 0 0 188.234 1.581 10 30 ADEERN N#CCCNC(=O)[C@@H]1CCC1(F)F 306723358 345573998 /nfs/dbraw/zinc/57/39/98/345573998.db2.gz GWRWQLLNESPADY-LURJTMIESA-N 0 0 188.177 1.062 10 30 ADEERN N#CCc1cnc(Br)nc1 306723815 345574020 /nfs/dbraw/zinc/57/40/20/345574020.db2.gz STUVIPGXFMTSGE-UHFFFAOYSA-N 0 0 198.023 1.305 10 30 ADEERN N#C[C@H]1CCC[C@H]1NCCF 306723626 345574030 /nfs/dbraw/zinc/57/40/30/345574030.db2.gz 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/nfs/dbraw/zinc/57/49/45/345574945.db2.gz UMJKDVKZERHONL-UHFFFAOYSA-N 0 0 178.235 1.877 10 30 ADEERN CON(C)Cc1cc(F)ccc1C#N 306724799 345575197 /nfs/dbraw/zinc/57/51/97/345575197.db2.gz JHKBNHVZAOHKLG-UHFFFAOYSA-N 0 0 194.209 1.691 10 30 ADEERN C#CCN(C)c1c(N)cncc1Cl 306724852 345575305 /nfs/dbraw/zinc/57/53/05/345575305.db2.gz VQOCUNZWIGLHNX-UHFFFAOYSA-N 0 0 195.653 1.387 10 30 ADEERN C=CCNC(=O)[C@H]1CCCC1(F)F 306724977 345575343 /nfs/dbraw/zinc/57/53/43/345575343.db2.gz JSGNBURYIIXPTG-SSDOTTSWSA-N 0 0 189.205 1.724 10 30 ADEERN C=CCNC(=O)[C@@H]1CCCC1(F)F 306724978 345575463 /nfs/dbraw/zinc/57/54/63/345575463.db2.gz JSGNBURYIIXPTG-ZETCQYMHSA-N 0 0 189.205 1.724 10 30 ADEERN CC1(C)CC(NCC#N)C1 306725318 345576149 /nfs/dbraw/zinc/57/61/49/345576149.db2.gz WWYBKHFNKAGCJG-UHFFFAOYSA-N 0 0 138.214 1.288 10 30 ADEERN CC#C[C@H](O)c1ccnn1CCC 306725749 345576252 /nfs/dbraw/zinc/57/62/52/345576252.db2.gz LBOYIHAZBAPUQO-JTQLQIEISA-N 0 0 178.235 1.350 10 30 ADEERN CC#C[C@@H](O)c1ccnn1CCC 306725750 345576335 /nfs/dbraw/zinc/57/63/35/345576335.db2.gz LBOYIHAZBAPUQO-SNVBAGLBSA-N 0 0 178.235 1.350 10 30 ADEERN N#Cc1c([N+](=O)[O-])ccnc1F 306726073 345576432 /nfs/dbraw/zinc/57/64/32/345576432.db2.gz YNJPPQOLVSBLDD-UHFFFAOYSA-N 0 0 167.099 1.001 10 30 ADEERN Cc1ncc(C#N)c(OC2CCC2)n1 306725989 345576611 /nfs/dbraw/zinc/57/66/11/345576611.db2.gz LMCBHMZAVISZPG-UHFFFAOYSA-N 0 0 189.218 1.588 10 30 ADEERN C[C@@H]1CN([C@H](C)C#N)[C@@H]1C 306726288 345576623 /nfs/dbraw/zinc/57/66/23/345576623.db2.gz LXSLOGIIJRDZLF-BWZBUEFSSA-N 0 0 138.214 1.239 10 30 ADEERN C[C@@H](C#N)N1C[C@@H](C)[C@@H]1C 306726289 345576645 /nfs/dbraw/zinc/57/66/45/345576645.db2.gz LXSLOGIIJRDZLF-CSMHCCOUSA-N 0 0 138.214 1.239 10 30 ADEERN CC(C)(O)C[C@]1(C=O)CCCS1 306726142 345576669 /nfs/dbraw/zinc/57/66/69/345576669.db2.gz LTRFTUIMGCHJGB-VIFPVBQESA-N 0 0 188.292 1.612 10 30 ADEERN C[C@H]1[C@H](C)CN1[C@H](C)C#N 306726291 345576815 /nfs/dbraw/zinc/57/68/15/345576815.db2.gz LXSLOGIIJRDZLF-PRJMDXOYSA-N 0 0 138.214 1.239 10 30 ADEERN C[C@@H](C#N)N1C[C@@H](C)[C@H]1C 306726290 345576876 /nfs/dbraw/zinc/57/68/76/345576876.db2.gz LXSLOGIIJRDZLF-GJMOJQLCSA-N 0 0 138.214 1.239 10 30 ADEERN CC(C)(O)C[C@@]1(C=O)CCCS1 306726141 345576895 /nfs/dbraw/zinc/57/68/95/345576895.db2.gz LTRFTUIMGCHJGB-SECBINFHSA-N 0 0 188.292 1.612 10 30 ADEERN N#CCc1cc(F)cc(C#N)c1F 306726749 345576942 /nfs/dbraw/zinc/57/69/42/345576942.db2.gz ALHDLYJJOQMZMK-UHFFFAOYSA-N 0 0 178.141 1.903 10 30 ADEERN Cc1cscc1N[C@@H](C)/C(N)=N/O 306727342 345577156 /nfs/dbraw/zinc/57/71/56/345577156.db2.gz JGBVNSIIZKNGPN-LURJTMIESA-N 0 0 199.279 1.603 10 30 ADEERN Cc1cscc1N[C@H](C)/C(N)=N/O 306727344 345577277 /nfs/dbraw/zinc/57/72/77/345577277.db2.gz JGBVNSIIZKNGPN-ZCFIWIBFSA-N 0 0 199.279 1.603 10 30 ADEERN C#CC(=O)N[C@@H]1CCCC[C@H]1F 306728190 345577806 /nfs/dbraw/zinc/57/78/06/345577806.db2.gz BNOXYJIZJRPPSG-HTQZYQBOSA-N 0 0 169.199 1.017 10 30 ADEERN C#C[C@@H](C)Nc1cc(C)nc(C#N)c1 306729236 345578452 /nfs/dbraw/zinc/57/84/52/345578452.db2.gz OIDWQEPPRIVUBO-MRVPVSSYSA-N 0 0 185.230 1.695 10 30 ADEERN C#C[C@H](C)Nc1cc(C)nc(C#N)c1 306729237 345578699 /nfs/dbraw/zinc/57/86/99/345578699.db2.gz OIDWQEPPRIVUBO-QMMMGPOBSA-N 0 0 185.230 1.695 10 30 ADEERN N#CCNc1ccc([N+](=O)[O-])cc1F 306729229 345578790 /nfs/dbraw/zinc/57/87/90/345578790.db2.gz OHNDSIITDGRLTO-UHFFFAOYSA-N 0 0 195.153 1.669 10 30 ADEERN N#CC1(C[C@@H](O)C(F)(F)F)CCC1 306729727 345579084 /nfs/dbraw/zinc/57/90/84/345579084.db2.gz OVXKMANBDCKFQH-ZCFIWIBFSA-N 0 0 193.168 1.994 10 30 ADEERN N#CC1(C[C@H](O)C(F)(F)F)CCC1 306729726 345579302 /nfs/dbraw/zinc/57/93/02/345579302.db2.gz OVXKMANBDCKFQH-LURJTMIESA-N 0 0 193.168 1.994 10 30 ADEERN CC(C)=CC[C@]1(C#N)CCCN1 306797687 345621398 /nfs/dbraw/zinc/62/13/98/345621398.db2.gz YXKDLBYMIOPQIL-JTQLQIEISA-N 0 0 164.252 1.988 10 30 ADEERN CC#CCNc1cc(C)nc(C#N)c1 306731047 345579597 /nfs/dbraw/zinc/57/95/97/345579597.db2.gz QFMAEZDTZTUULK-UHFFFAOYSA-N 0 0 185.230 1.697 10 30 ADEERN CCc1cc(C(C#N)C#N)ncn1 306730960 345579673 /nfs/dbraw/zinc/57/96/73/345579673.db2.gz PZAFNTWBSIZWTR-UHFFFAOYSA-N 0 0 172.191 1.170 10 30 ADEERN C[C@@H](CC#N)N1C[C@@H](C)[C@@H]1C 306731746 345580286 /nfs/dbraw/zinc/58/02/86/345580286.db2.gz QZVYFJIUHZGBQB-VGMNWLOBSA-N 0 0 152.241 1.629 10 30 ADEERN C[C@@H](CC#N)N1C[C@@H](C)[C@H]1C 306731744 345580369 /nfs/dbraw/zinc/58/03/69/345580369.db2.gz QZVYFJIUHZGBQB-HRDYMLBCSA-N 0 0 152.241 1.629 10 30 ADEERN C[C@H]1[C@H](C)CN1[C@H](C)CC#N 306731743 345580385 /nfs/dbraw/zinc/58/03/85/345580385.db2.gz QZVYFJIUHZGBQB-HLTSFMKQSA-N 0 0 152.241 1.629 10 30 ADEERN Cn1cnc(C2=CC(=O)CCC2)c1 306731807 345580403 /nfs/dbraw/zinc/58/04/03/345580403.db2.gz GPQGVSJWMZQJEZ-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN CC#C[C@@H](O)c1cccc(OC)n1 306732396 345580523 /nfs/dbraw/zinc/58/05/23/345580523.db2.gz RYSZRACXPVOZIK-SECBINFHSA-N 0 0 177.203 1.147 10 30 ADEERN CC#C[C@H](O)c1cccc(OC)n1 306732398 345580526 /nfs/dbraw/zinc/58/05/26/345580526.db2.gz RYSZRACXPVOZIK-VIFPVBQESA-N 0 0 177.203 1.147 10 30 ADEERN O=CC1([C@H]2CCCOC2)CCOCC1 306732716 345581232 /nfs/dbraw/zinc/58/12/32/345581232.db2.gz SHSWHVNWPCTURJ-JTQLQIEISA-N 0 0 198.262 1.409 10 30 ADEERN C#CCCNc1ncc(SC)cn1 306732696 345581266 /nfs/dbraw/zinc/58/12/66/345581266.db2.gz SGKJJMUMYJNYCV-UHFFFAOYSA-N 0 0 193.275 1.634 10 30 ADEERN N#Cc1cnc(OC(F)F)cc1N 306733069 345581339 /nfs/dbraw/zinc/58/13/39/345581339.db2.gz HYDXJMJKXCJCFX-UHFFFAOYSA-N 0 0 185.133 1.137 10 30 ADEERN O=CC1([C@@H]2CCCOC2)CCOCC1 306732718 345581348 /nfs/dbraw/zinc/58/13/48/345581348.db2.gz SHSWHVNWPCTURJ-SNVBAGLBSA-N 0 0 198.262 1.409 10 30 ADEERN N#CC1([C@H](O)c2ccncc2)CC1 306733228 345581365 /nfs/dbraw/zinc/58/13/65/345581365.db2.gz SRRFKEUVBFMAHK-SECBINFHSA-N 0 0 174.203 1.419 10 30 ADEERN N#CC1([C@@H](O)c2ccncc2)CC1 306733229 345581420 /nfs/dbraw/zinc/58/14/20/345581420.db2.gz SRRFKEUVBFMAHK-VIFPVBQESA-N 0 0 174.203 1.419 10 30 ADEERN N#Cc1ccc(N[C@@H]2C[C@@H]2CO)cc1 306735150 345582215 /nfs/dbraw/zinc/58/22/15/345582215.db2.gz VSYPJAPYNYXAOQ-MWLCHTKSSA-N 0 0 188.230 1.351 10 30 ADEERN N#Cc1ccc(N[C@H]2C[C@@H]2CO)cc1 306735149 345582508 /nfs/dbraw/zinc/58/25/08/345582508.db2.gz VSYPJAPYNYXAOQ-KOLCDFICSA-N 0 0 188.230 1.351 10 30 ADEERN CC[C@@H](C#N)N1CC[C@@H](O)C(C)(C)C1 306734628 345582544 /nfs/dbraw/zinc/58/25/44/345582544.db2.gz VBAHJSDLYVSGPS-VHSXEESVSA-N 0 0 196.294 1.381 10 30 ADEERN CC[C@@H](C#N)N1CC[C@H](O)C(C)(C)C1 306734627 345582559 /nfs/dbraw/zinc/58/25/59/345582559.db2.gz VBAHJSDLYVSGPS-UWVGGRQHSA-N 0 0 196.294 1.381 10 30 ADEERN CC[C@H](C#N)N1CC[C@@H](O)C(C)(C)C1 306734626 345582567 /nfs/dbraw/zinc/58/25/67/345582567.db2.gz VBAHJSDLYVSGPS-NXEZZACHSA-N 0 0 196.294 1.381 10 30 ADEERN CC[C@](C)(C#N)Cc1ncccn1 306735909 345583161 /nfs/dbraw/zinc/58/31/61/345583161.db2.gz WSDLJFRDLPFCFA-JTQLQIEISA-N 0 0 175.235 1.959 10 30 ADEERN C#CCCC(=O)Nc1cccnc1 306735976 345583246 /nfs/dbraw/zinc/58/32/46/345583246.db2.gz WZXOVQNCDBUXQQ-UHFFFAOYSA-N 0 0 174.203 1.434 10 30 ADEERN CC[C@@](C)(C#N)Cc1ncccn1 306735910 345583503 /nfs/dbraw/zinc/58/35/03/345583503.db2.gz WSDLJFRDLPFCFA-SNVBAGLBSA-N 0 0 175.235 1.959 10 30 ADEERN N#Cc1cccn1-c1ccc(N)nc1 306736523 345583654 /nfs/dbraw/zinc/58/36/54/345583654.db2.gz XMPRXIRAFMZRSS-UHFFFAOYSA-N 0 0 184.202 1.326 10 30 ADEERN CC1CC(N=Nc2cnccn2)C1 306737642 345584024 /nfs/dbraw/zinc/58/40/24/345584024.db2.gz ZFYIYCZEFTWSPS-UHFFFAOYSA-N 0 0 176.223 1.674 10 30 ADEERN CC(C)(C#N)OC(=O)C1CC=CC1 306738061 345584573 /nfs/dbraw/zinc/58/45/73/345584573.db2.gz AFNRTRNTDMKQQR-UHFFFAOYSA-N 0 0 179.219 1.798 10 30 ADEERN C#CCC(=O)C1(CC)CC1 306738859 345585231 /nfs/dbraw/zinc/58/52/31/345585231.db2.gz ASSSJDJJKFXMPA-UHFFFAOYSA-N 0 0 136.194 1.769 10 30 ADEERN CC1(C)CCN(CC#N)C(=O)C1 306738435 345585262 /nfs/dbraw/zinc/58/52/62/345585262.db2.gz AOZVPCYGKHOWPP-UHFFFAOYSA-N 0 0 166.224 1.159 10 30 ADEERN C#C[C@@](C)(CC)N1CCCNC1=O 306742036 345586252 /nfs/dbraw/zinc/58/62/52/345586252.db2.gz VIOFMQCFLLDSCB-JTQLQIEISA-N 0 0 180.251 1.204 10 30 ADEERN C#C[C@](C)(CC)N1CCCNC1=O 306742047 345586334 /nfs/dbraw/zinc/58/63/34/345586334.db2.gz VIOFMQCFLLDSCB-SNVBAGLBSA-N 0 0 180.251 1.204 10 30 ADEERN CC(=O)/C=C(/C)[C@H]1CCCO1 306742943 345586788 /nfs/dbraw/zinc/58/67/88/345586788.db2.gz WJHQEOAQERQPNU-ATJFRQLMSA-N 0 0 154.209 1.701 10 30 ADEERN CC(=O)/C=C(/C)[C@@H]1CCCO1 306742944 345586814 /nfs/dbraw/zinc/58/68/14/345586814.db2.gz WJHQEOAQERQPNU-NMTCXDENSA-N 0 0 154.209 1.701 10 30 ADEERN N#Cc1cnn(CCC2(O)CCC2)c1 306744885 345588096 /nfs/dbraw/zinc/58/80/96/345588096.db2.gz ZAMUZYYKYBRPRB-UHFFFAOYSA-N 0 0 191.234 1.060 10 30 ADEERN C=C(C(F)(F)F)[C@]1(O)CCOC1 306840140 345649987 /nfs/dbraw/zinc/64/99/87/345649987.db2.gz ADSYNRZQTAMPCK-LURJTMIESA-N 0 0 182.141 1.256 10 30 ADEERN CCCCNc1cc(C#N)cnn1 306745538 345588797 /nfs/dbraw/zinc/58/87/97/345588797.db2.gz AODLYGVKPIBWCX-UHFFFAOYSA-N 0 0 176.223 1.560 10 30 ADEERN C#CCC[C@]1(O)CCC[C@@H]2C[C@@H]21 306747091 345589044 /nfs/dbraw/zinc/58/90/44/345589044.db2.gz FFDQWSBRIRELJQ-VWYCJHECSA-N 0 0 164.248 1.951 10 30 ADEERN C#CCC[C@]1(O)CCC[C@H]2C[C@H]21 306747084 345589283 /nfs/dbraw/zinc/58/92/83/345589283.db2.gz FFDQWSBRIRELJQ-AXFHLTTASA-N 0 0 164.248 1.951 10 30 ADEERN COC(=O)c1c(F)cc(F)cc1C#N 306748040 345589765 /nfs/dbraw/zinc/58/97/65/345589765.db2.gz KXHCFMMDVWPMMF-UHFFFAOYSA-N 0 0 197.140 1.623 10 30 ADEERN CC(C)=CC(=O)c1cncnc1C 306747476 345589816 /nfs/dbraw/zinc/58/98/16/345589816.db2.gz KPRBEUUJCXJLJP-UHFFFAOYSA-N 0 0 176.219 1.934 10 30 ADEERN O=C[C@@H](O)c1ccc2c(c1)CCCC2 306749164 345590109 /nfs/dbraw/zinc/59/01/09/345590109.db2.gz HLFOCOYDHOWZKS-GFCCVEGCSA-N 0 0 190.242 1.798 10 30 ADEERN C=CC(=O)c1cocc1C 306748431 345590276 /nfs/dbraw/zinc/59/02/76/345590276.db2.gz LBAMSKDRQVHFFT-UHFFFAOYSA-N 0 0 136.150 1.957 10 30 ADEERN O=C[C@H](O)c1ccc2c(c1)CCCC2 306749165 345590322 /nfs/dbraw/zinc/59/03/22/345590322.db2.gz HLFOCOYDHOWZKS-LBPRGKRZSA-N 0 0 190.242 1.798 10 30 ADEERN CN[C@]1(C#N)CC2CCC1CC2 306749647 345590675 /nfs/dbraw/zinc/59/06/75/345590675.db2.gz MAFDVLGDBSSFFT-RTBKNWGFSA-N 0 0 164.252 1.678 10 30 ADEERN O=C[C@H](O)c1cc(F)c(F)c(F)c1 306750357 345591263 /nfs/dbraw/zinc/59/12/63/345591263.db2.gz MKCQASXQJPGKFR-ZETCQYMHSA-N 0 0 190.120 1.336 10 30 ADEERN CN[C@@]1(C#N)CC2CCC1CC2 306749648 345590937 /nfs/dbraw/zinc/59/09/37/345590937.db2.gz MAFDVLGDBSSFFT-UDNWOFFPSA-N 0 0 164.252 1.678 10 30 ADEERN C#CCON=c1[nH]oc2ccccc12 306750467 345591213 /nfs/dbraw/zinc/59/12/13/345591213.db2.gz MRLATELVMITRSR-UHFFFAOYSA-N 0 0 188.186 1.805 10 30 ADEERN O=C[C@@H](O)c1cc(F)c(F)c(F)c1 306750355 345591239 /nfs/dbraw/zinc/59/12/39/345591239.db2.gz MKCQASXQJPGKFR-SSDOTTSWSA-N 0 0 190.120 1.336 10 30 ADEERN C#CCN1C(=O)C[C@H]2CCCC[C@H]21 306751401 345591363 /nfs/dbraw/zinc/59/13/63/345591363.db2.gz KFPPWXDDFXRKEL-NXEZZACHSA-N 0 0 177.247 1.411 10 30 ADEERN C#CCN1C(=O)C[C@@H]2CCCC[C@@H]21 306751402 345591644 /nfs/dbraw/zinc/59/16/44/345591644.db2.gz KFPPWXDDFXRKEL-UWVGGRQHSA-N 0 0 177.247 1.411 10 30 ADEERN C#CCN1C(=O)C[C@@H]2CCCC[C@H]21 306751403 345591668 /nfs/dbraw/zinc/59/16/68/345591668.db2.gz KFPPWXDDFXRKEL-VHSXEESVSA-N 0 0 177.247 1.411 10 30 ADEERN C#CCN1C(=O)C[C@H]2CCCC[C@@H]21 306751404 345591744 /nfs/dbraw/zinc/59/17/44/345591744.db2.gz KFPPWXDDFXRKEL-ZJUUUORDSA-N 0 0 177.247 1.411 10 30 ADEERN C=C(C)CNc1n[nH]cc1C#N 306752012 345591970 /nfs/dbraw/zinc/59/19/70/345591970.db2.gz IGTCEXQDBMWICJ-UHFFFAOYSA-N 0 0 162.196 1.269 10 30 ADEERN CC[C@@H](C#N)n1cc([C@@H](C)[NH3+])nc1C 306752413 345591991 /nfs/dbraw/zinc/59/19/91/345591991.db2.gz LFMBEUFUOUDRAZ-APPZFPTMSA-N 0 0 192.266 1.686 10 30 ADEERN Cc1cc(N2CC=CC2)c(C#N)cn1 306752540 345592052 /nfs/dbraw/zinc/59/20/52/345592052.db2.gz AGORDWVCEOQWNM-UHFFFAOYSA-N 0 0 185.230 1.638 10 30 ADEERN C=C[C@@H](C)NC(=O)[C@H]1C[C@@H]1C 306752791 345592098 /nfs/dbraw/zinc/59/20/98/345592098.db2.gz IWPRATRYNKGVPF-RNJXMRFFSA-N 0 0 153.225 1.333 10 30 ADEERN CC[C@H](C#N)n1cc([C@@H](C)[NH3+])nc1C 306752415 345592390 /nfs/dbraw/zinc/59/23/90/345592390.db2.gz LFMBEUFUOUDRAZ-VXNVDRBHSA-N 0 0 192.266 1.686 10 30 ADEERN N#Cc1cc(F)cc(CO)c1F 306752923 345592584 /nfs/dbraw/zinc/59/25/84/345592584.db2.gz LZMBWGXFTXYOGZ-UHFFFAOYSA-N 0 0 169.130 1.329 10 30 ADEERN CC(C)(O)CNc1ccc(C#N)s1 306753278 345592633 /nfs/dbraw/zinc/59/26/33/345592633.db2.gz JDCZFIBFJGGGFJ-UHFFFAOYSA-N 0 0 196.275 1.803 10 30 ADEERN C=C(Cl)CNC(=O)C#CC1CCC1 306753964 345592692 /nfs/dbraw/zinc/59/26/92/345592692.db2.gz NCTUTNPQXPLHFZ-UHFFFAOYSA-N 0 0 197.665 1.659 10 30 ADEERN CC(=O)/C=C1/CC[C@@H]2C[C@H]12 306753891 345593012 /nfs/dbraw/zinc/59/30/12/345593012.db2.gz JVOFUJXGFYXCIH-QNVIJMGISA-N 0 0 136.194 1.932 10 30 ADEERN CC1(C)CN(C(C#N)C#N)CCS1 306755008 345593108 /nfs/dbraw/zinc/59/31/08/345593108.db2.gz KNVMNPKXFUGLCU-UHFFFAOYSA-N 0 0 195.291 1.230 10 30 ADEERN N#Cc1cc(F)c([O-])c([C@H]2CC[NH2+]2)c1 306756182 345593685 /nfs/dbraw/zinc/59/36/85/345593685.db2.gz RDGFNCRXIIHQPZ-SECBINFHSA-N 0 0 192.193 1.437 10 30 ADEERN CCc1cnc([C@@H](N)C#N)s1 306757542 345593917 /nfs/dbraw/zinc/59/39/17/345593917.db2.gz SPPUZSHSOOYKOS-LURJTMIESA-N 0 0 167.237 1.229 10 30 ADEERN COc1cc(F)c(F)c(F)c1C#N 306757267 345593923 /nfs/dbraw/zinc/59/39/23/345593923.db2.gz SHASAJLOFITXEF-UHFFFAOYSA-N 0 0 187.120 1.984 10 30 ADEERN C[C@H](C#N)Sc1ncccc1C#N 306757399 345594007 /nfs/dbraw/zinc/59/40/07/345594007.db2.gz NJQJRCZAZGMRBU-SSDOTTSWSA-N 0 0 189.243 1.957 10 30 ADEERN C=C1CCCN(C(=S)NC)C1 306757666 345594068 /nfs/dbraw/zinc/59/40/68/345594068.db2.gz NPVQRDFEPNPRPG-UHFFFAOYSA-N 0 0 170.281 1.143 10 30 ADEERN C=C(COC)[C@@]1(O)CS[C@H](C)C1 306858893 345662413 /nfs/dbraw/zinc/66/24/13/345662413.db2.gz CNETYRUMRNWZAX-BDAKNGLRSA-N 0 0 188.292 1.446 10 30 ADEERN CCc1cnc([C@H](N)C#N)s1 306757543 345594168 /nfs/dbraw/zinc/59/41/68/345594168.db2.gz SPPUZSHSOOYKOS-ZCFIWIBFSA-N 0 0 167.237 1.229 10 30 ADEERN C[C@@H](C#N)Sc1ncccc1C#N 306757408 345594175 /nfs/dbraw/zinc/59/41/75/345594175.db2.gz NJQJRCZAZGMRBU-ZETCQYMHSA-N 0 0 189.243 1.957 10 30 ADEERN C#C[C@](C)(CC)N1CCC(=O)C1 306757869 345594477 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CC(C)[C@H]1CCC[C@@H](C=O)O1 306759232 345595244 /nfs/dbraw/zinc/59/52/44/345595244.db2.gz PFFIOBWCPCJZHN-DTWKUNHWSA-N 0 0 156.225 1.779 10 30 ADEERN CC(C)[C@@H]1CCC[C@@H](C=O)O1 306759234 345595304 /nfs/dbraw/zinc/59/53/04/345595304.db2.gz PFFIOBWCPCJZHN-IUCAKERBSA-N 0 0 156.225 1.779 10 30 ADEERN C#CC[N@@H+]1CCC12CCC2 306759559 345596189 /nfs/dbraw/zinc/59/61/89/345596189.db2.gz PMEIQMDLQNHPDF-UHFFFAOYSA-N 0 0 135.210 1.248 10 30 ADEERN CN/N=C(/C)c1ccc(O)cc1O 306760690 345596544 /nfs/dbraw/zinc/59/65/44/345596544.db2.gz RBXFLMLLEISCNR-WDZFZDKYSA-N 0 0 180.207 1.041 10 30 ADEERN C=C1CCN(c2nccnc2N)CC1 306761756 345597472 /nfs/dbraw/zinc/59/74/72/345597472.db2.gz CSBGVMKCSOETIF-UHFFFAOYSA-N 0 0 190.250 1.215 10 30 ADEERN C=C1CCN(C(=O)CCS)CC1 306762665 345598478 /nfs/dbraw/zinc/59/84/78/345598478.db2.gz DULDEDZDZWYXGO-UHFFFAOYSA-N 0 0 185.292 1.485 10 30 ADEERN CC=C=CC(=O)c1coc(C)n1 306762626 345598723 /nfs/dbraw/zinc/59/87/23/345598723.db2.gz TZHREFNAKNJPPO-UHFFFAOYSA-N 0 0 163.176 1.579 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306792300 345618515 /nfs/dbraw/zinc/61/85/15/345618515.db2.gz QOHBNOUTTDIJIP-UHFFFAOYSA-N 0 0 173.219 1.649 10 30 ADEERN Cc1ccc(CC#N)c([N+](=O)[O-])c1N 306792200 345618759 /nfs/dbraw/zinc/61/87/59/345618759.db2.gz BEUCVGZLSCMCOD-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#CCC(=O)N[C@@H]1CCCC[C@H]1F 306794966 345619765 /nfs/dbraw/zinc/61/97/65/345619765.db2.gz IDNQNZZLHQGBNY-HTQZYQBOSA-N 0 0 184.214 1.297 10 30 ADEERN C=CCCN1CCCCN1 306794071 345619922 /nfs/dbraw/zinc/61/99/22/345619922.db2.gz HKBVAUBGNCJSQN-UHFFFAOYSA-N 0 0 140.230 1.163 10 30 ADEERN Cc1ccc(N)c(C(=O)N(C)O)c1 306795295 345620363 /nfs/dbraw/zinc/62/03/63/345620363.db2.gz IMMIJAJZKRKXHU-UHFFFAOYSA-N 0 0 180.207 1.038 10 30 ADEERN C=C(c1cn[nH]c(=O)c1)C(F)(F)F 306795580 345620401 /nfs/dbraw/zinc/62/04/01/345620401.db2.gz VAEPAUOSWLYLRX-UHFFFAOYSA-N 0 0 190.124 1.345 10 30 ADEERN C=CCC(=O)Nc1ccc(=O)[nH]c1 306797034 345620707 /nfs/dbraw/zinc/62/07/07/345620707.db2.gz AEVZOVLSRUAMBM-UHFFFAOYSA-N 0 0 178.191 1.302 10 30 ADEERN 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ADEERN COC(C)(C)C[C@]1(C#N)CCCN1 306806831 345626667 /nfs/dbraw/zinc/62/66/67/345626667.db2.gz LAUPOZJISUIXNT-JTQLQIEISA-N 0 0 182.267 1.447 10 30 ADEERN COC(C)(C)C[C@@]1(C#N)CCCN1 306806832 345626724 /nfs/dbraw/zinc/62/67/24/345626724.db2.gz LAUPOZJISUIXNT-SNVBAGLBSA-N 0 0 182.267 1.447 10 30 ADEERN C#C[C@@H](NN)c1cc(C)cs1 306808217 345627996 /nfs/dbraw/zinc/62/79/96/345627996.db2.gz OIJRDUQMRHUYHT-SSDOTTSWSA-N 0 0 166.249 1.194 10 30 ADEERN C#C[C@H](NN)c1cc(C)cs1 306808218 345627754 /nfs/dbraw/zinc/62/77/54/345627754.db2.gz OIJRDUQMRHUYHT-ZETCQYMHSA-N 0 0 166.249 1.194 10 30 ADEERN Cc1cocc1CC=O 306809103 345628549 /nfs/dbraw/zinc/62/85/49/345628549.db2.gz RAHFCMQTBCPKEW-UHFFFAOYSA-N 0 0 124.139 1.329 10 30 ADEERN CCn1ccnc1[C@@H](O)C(C)(C)C#N 306809917 345628888 /nfs/dbraw/zinc/62/88/88/345628888.db2.gz SRRANJOGGDJFAO-MRVPVSSYSA-N 0 0 193.250 1.486 10 30 ADEERN CCn1ccnc1[C@H](O)C(C)(C)C#N 306809918 345628895 /nfs/dbraw/zinc/62/88/95/345628895.db2.gz SRRANJOGGDJFAO-QMMMGPOBSA-N 0 0 193.250 1.486 10 30 ADEERN O=C[C@@H](O)Cc1csc(Cl)c1 306810118 345629658 /nfs/dbraw/zinc/62/96/58/345629658.db2.gz SVPKWFINKNYNNN-LURJTMIESA-N 0 0 190.651 1.504 10 30 ADEERN C#CCN(C)[S@](=O)C1CCCCC1 306810420 345629664 /nfs/dbraw/zinc/62/96/64/345629664.db2.gz UMIMZVBZRITSTO-CYBMUJFWSA-N 0 0 199.319 1.548 10 30 ADEERN O=C[C@H](O)Cc1csc(Cl)c1 306810119 345629738 /nfs/dbraw/zinc/62/97/38/345629738.db2.gz SVPKWFINKNYNNN-ZCFIWIBFSA-N 0 0 190.651 1.504 10 30 ADEERN C#CCN(C)[S@@](=O)C1CCCCC1 306810421 345629956 /nfs/dbraw/zinc/62/99/56/345629956.db2.gz UMIMZVBZRITSTO-ZDUSSCGKSA-N 0 0 199.319 1.548 10 30 ADEERN C[S@@](=O)Nc1ccc(F)c(C#N)c1 306812099 345630850 /nfs/dbraw/zinc/63/08/50/345630850.db2.gz YFZNRZVGYFULFD-CYBMUJFWSA-N 0 0 198.222 1.403 10 30 ADEERN N#CCNC1CCC(F)(F)CC1 306813093 345631491 /nfs/dbraw/zinc/63/14/91/345631491.db2.gz CKMQCNJMDUAODY-UHFFFAOYSA-N 0 0 174.194 1.677 10 30 ADEERN CC(C)NC(NN)=C1CC(F)(F)C1 306814230 345631717 /nfs/dbraw/zinc/63/17/17/345631717.db2.gz CUYCUPCXJFAFEI-UHFFFAOYSA-N 0 0 191.225 1.302 10 30 ADEERN COC(=O)c1cc(C)cc(O)c1C#N 306814282 345631771 /nfs/dbraw/zinc/63/17/71/345631771.db2.gz ASDNWXRJSRUQDL-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN N#Cc1c(C=O)ccc(F)c1F 306813643 345631881 /nfs/dbraw/zinc/63/18/81/345631881.db2.gz APMOJGJGTHWCBO-UHFFFAOYSA-N 0 0 167.114 1.649 10 30 ADEERN C#CCN(C)c1ccc(C)cc1N 306814074 345631946 /nfs/dbraw/zinc/63/19/46/345631946.db2.gz CTDNTLSIHODBGI-UHFFFAOYSA-N 0 0 174.247 1.647 10 30 ADEERN N#Cc1ccc(N2CCCCC2)nn1 306815411 345632394 /nfs/dbraw/zinc/63/23/94/345632394.db2.gz BZCBJRZZXDFLIJ-UHFFFAOYSA-N 0 0 188.234 1.339 10 30 ADEERN N#Cc1cc([N+](=O)[O-])c(F)cn1 306816083 345632806 /nfs/dbraw/zinc/63/28/06/345632806.db2.gz CXZWGKQJDVRGGE-UHFFFAOYSA-N 0 0 167.099 1.001 10 30 ADEERN CCC#C[C@@H](C)N(C)CC#N 306816619 345632810 /nfs/dbraw/zinc/63/28/10/345632810.db2.gz BVEJYHUFLBUOBK-SECBINFHSA-N 0 0 150.225 1.244 10 30 ADEERN C[C@H](C#N)CC(=O)N[C@H]1C[C@H]1C 306816477 345632824 /nfs/dbraw/zinc/63/28/24/345632824.db2.gz CBNFHWSJCKOHSU-RNJXMRFFSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@H](C#N)CC(=O)N[C@@H]1C[C@H]1C 306816481 345632827 /nfs/dbraw/zinc/63/28/27/345632827.db2.gz CBNFHWSJCKOHSU-XLPZGREQSA-N 0 0 166.224 1.061 10 30 ADEERN CCC#C[C@H](C)N(C)CC#N 306816620 345632884 /nfs/dbraw/zinc/63/28/84/345632884.db2.gz BVEJYHUFLBUOBK-VIFPVBQESA-N 0 0 150.225 1.244 10 30 ADEERN C[C@H](C#N)CC(=O)N[C@H]1C[C@@H]1C 306816473 345632940 /nfs/dbraw/zinc/63/29/40/345632940.db2.gz CBNFHWSJCKOHSU-FXQIFTODSA-N 0 0 166.224 1.061 10 30 ADEERN COC(=O)c1c(F)ccc(F)c1C#N 306816032 345632954 /nfs/dbraw/zinc/63/29/54/345632954.db2.gz CUNPPIBWHKLORC-UHFFFAOYSA-N 0 0 197.140 1.623 10 30 ADEERN C[C@H](C#N)CC(=O)N[C@@H]1C[C@@H]1C 306816470 345633006 /nfs/dbraw/zinc/63/30/06/345633006.db2.gz CBNFHWSJCKOHSU-BIIVOSGPSA-N 0 0 166.224 1.061 10 30 ADEERN C#C[C@@](C)(CC)Nc1nccnc1C 306817850 345633415 /nfs/dbraw/zinc/63/34/15/345633415.db2.gz BRHOGVXFOCSWJX-NSHDSACASA-N 0 0 189.262 1.999 10 30 ADEERN C#C[C@](C)(CC)Nc1nccnc1C 306817849 345633542 /nfs/dbraw/zinc/63/35/42/345633542.db2.gz BRHOGVXFOCSWJX-LLVKDONJSA-N 0 0 189.262 1.999 10 30 ADEERN C#CC(=O)Nc1nc(Cl)ccc1O 306817803 345633632 /nfs/dbraw/zinc/63/36/32/345633632.db2.gz BNYDYLDYOOYGAN-UHFFFAOYSA-N 0 0 196.593 1.012 10 30 ADEERN C=C[C@@H](O)CCC1CC1 306818682 345633659 /nfs/dbraw/zinc/63/36/59/345633659.db2.gz CBJJEEDFZAQHMN-MRVPVSSYSA-N 0 0 126.199 1.724 10 30 ADEERN C=C[C@H](O)CCC1CC1 306818683 345633945 /nfs/dbraw/zinc/63/39/45/345633945.db2.gz CBJJEEDFZAQHMN-QMMMGPOBSA-N 0 0 126.199 1.724 10 30 ADEERN C#C[C@H](C)N(C)C(=O)C1CCCC1 306819049 345634249 /nfs/dbraw/zinc/63/42/49/345634249.db2.gz GFMRCNNZOATDSF-VIFPVBQESA-N 0 0 179.263 1.657 10 30 ADEERN C#CC(=O)N[C@@H](C)c1scnc1C 306819427 345634320 /nfs/dbraw/zinc/63/43/20/345634320.db2.gz GWCOIQAMPIBQDP-ZETCQYMHSA-N 0 0 194.259 1.262 10 30 ADEERN C[C@H]1[C@H](C)CCN1C(=O)CS 306819010 345634350 /nfs/dbraw/zinc/63/43/50/345634350.db2.gz FNHPJPPKDOILKX-RQJHMYQMSA-N 0 0 173.281 1.173 10 30 ADEERN C=C[C@@H](C)N1CCn2ccnc2C1 306819060 345634417 /nfs/dbraw/zinc/63/44/17/345634417.db2.gz GGYKISQHHMVUJU-SECBINFHSA-N 0 0 177.251 1.273 10 30 ADEERN C[C@H]1CCN(C(=O)CS)[C@@H]1C 306819008 345634464 /nfs/dbraw/zinc/63/44/64/345634464.db2.gz FNHPJPPKDOILKX-NKWVEPMBSA-N 0 0 173.281 1.173 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)C1CCCC1 306819048 345634467 /nfs/dbraw/zinc/63/44/67/345634467.db2.gz GFMRCNNZOATDSF-SECBINFHSA-N 0 0 179.263 1.657 10 30 ADEERN C=C[C@H](C)N1CCn2ccnc2C1 306819061 345634471 /nfs/dbraw/zinc/63/44/71/345634471.db2.gz GGYKISQHHMVUJU-VIFPVBQESA-N 0 0 177.251 1.273 10 30 ADEERN Cn1cc(C(=O)C2=CCCC2)nn1 306819280 345634497 /nfs/dbraw/zinc/63/44/97/345634497.db2.gz KXLYWLYMODHDBE-UHFFFAOYSA-N 0 0 177.207 1.108 10 30 ADEERN C[C@@]1(C(=O)NO)CC1(Cl)Cl 306819093 345634500 /nfs/dbraw/zinc/63/45/00/345634500.db2.gz GNLIJZBVDWUALF-BYPYZUCNSA-N 0 0 184.022 1.076 10 30 ADEERN C[C@]1(C(=O)NO)CC1(Cl)Cl 306819094 345634528 /nfs/dbraw/zinc/63/45/28/345634528.db2.gz GNLIJZBVDWUALF-SCSAIBSYSA-N 0 0 184.022 1.076 10 30 ADEERN C[C@H]1CCN(C(=O)CS)[C@H]1C 306819007 345634589 /nfs/dbraw/zinc/63/45/89/345634589.db2.gz FNHPJPPKDOILKX-BQBZGAKWSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@H](C(=O)NCC#N)C1=CCCC1 306819089 345634611 /nfs/dbraw/zinc/63/46/11/345634611.db2.gz GLWVRDGBOOUUAP-QMMMGPOBSA-N 0 0 178.235 1.373 10 30 ADEERN Cn1ccnc1CC1=CCCCC1=O 306818896 345634631 /nfs/dbraw/zinc/63/46/31/345634631.db2.gz GAVWHXGWSQSAOO-UHFFFAOYSA-N 0 0 190.246 1.642 10 30 ADEERN C#CC(=O)N[C@H](C)c1scnc1C 306819426 345634642 /nfs/dbraw/zinc/63/46/42/345634642.db2.gz GWCOIQAMPIBQDP-SSDOTTSWSA-N 0 0 194.259 1.262 10 30 ADEERN C[C@@H]1CCN(C(=O)CS)[C@@H]1C 306819009 345634713 /nfs/dbraw/zinc/63/47/13/345634713.db2.gz FNHPJPPKDOILKX-RNFRBKRXSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@@H](C(=O)NCC#N)C1=CCCC1 306819088 345634715 /nfs/dbraw/zinc/63/47/15/345634715.db2.gz GLWVRDGBOOUUAP-MRVPVSSYSA-N 0 0 178.235 1.373 10 30 ADEERN C[C@H](C#N)OC(=O)[C@@H]1CCCSC1 306819928 345634840 /nfs/dbraw/zinc/63/48/40/345634840.db2.gz HXQQGSPBHVHPFN-HTQZYQBOSA-N 0 0 199.275 1.585 10 30 ADEERN C#CCNC(=O)[C@H]1CC=CC[C@@H]1C 306819968 345634853 /nfs/dbraw/zinc/63/48/53/345634853.db2.gz IBEIKLFKTRHLLO-UWVGGRQHSA-N 0 0 177.247 1.338 10 30 ADEERN C[C@@H](C#N)OC(=O)[C@@H]1CCCSC1 306819930 345634863 /nfs/dbraw/zinc/63/48/63/345634863.db2.gz HXQQGSPBHVHPFN-JGVFFNPUSA-N 0 0 199.275 1.585 10 30 ADEERN C[C@@H](C#N)OC(=O)[C@H]1CCCSC1 306819935 345634919 /nfs/dbraw/zinc/63/49/19/345634919.db2.gz HXQQGSPBHVHPFN-YUMQZZPRSA-N 0 0 199.275 1.585 10 30 ADEERN C#CCNC(=O)[C@@H]1CC=CC[C@H]1C 306819965 345634928 /nfs/dbraw/zinc/63/49/28/345634928.db2.gz IBEIKLFKTRHLLO-NXEZZACHSA-N 0 0 177.247 1.338 10 30 ADEERN C#CCNC(=O)[C@@H]1CC=CC[C@@H]1C 306819970 345635006 /nfs/dbraw/zinc/63/50/06/345635006.db2.gz IBEIKLFKTRHLLO-VHSXEESVSA-N 0 0 177.247 1.338 10 30 ADEERN Cc1cc(N)c(OCC#N)cc1F 306819593 345635050 /nfs/dbraw/zinc/63/50/50/345635050.db2.gz CVDCRWSTACTECX-UHFFFAOYSA-N 0 0 180.182 1.619 10 30 ADEERN C[C@H](C#N)OC(=O)[C@H]1CCCSC1 306819933 345635072 /nfs/dbraw/zinc/63/50/72/345635072.db2.gz HXQQGSPBHVHPFN-SFYZADRCSA-N 0 0 199.275 1.585 10 30 ADEERN C#CCNC(=O)[C@H]1CC=CC[C@H]1C 306819973 345635150 /nfs/dbraw/zinc/63/51/50/345635150.db2.gz IBEIKLFKTRHLLO-ZJUUUORDSA-N 0 0 177.247 1.338 10 30 ADEERN C[C@@H](CC#N)N1CC[C@@H](C)[C@H](F)C1 306820314 345635427 /nfs/dbraw/zinc/63/54/27/345635427.db2.gz IQNGZRHCXDWEPS-KXUCPTDWSA-N 0 0 184.258 1.968 10 30 ADEERN CC(C)(O)CC[C@]1(C#N)CCCC1=O 306820341 345635505 /nfs/dbraw/zinc/63/55/05/345635505.db2.gz IUFBJBFHWUWRCS-NSHDSACASA-N 0 0 195.262 1.800 10 30 ADEERN CC(C)(O)CC[C@@]1(C#N)CCCC1=O 306820340 345635509 /nfs/dbraw/zinc/63/55/09/345635509.db2.gz IUFBJBFHWUWRCS-LLVKDONJSA-N 0 0 195.262 1.800 10 30 ADEERN C[C@@H](CC#N)N1CC[C@@H](C)[C@@H](F)C1 306820319 345635517 /nfs/dbraw/zinc/63/55/17/345635517.db2.gz IQNGZRHCXDWEPS-UTLUCORTSA-N 0 0 184.258 1.968 10 30 ADEERN N#C[C@]1(Cc2ccncc2)CCOC1 306820263 345635568 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159.188 1.596 10 30 ADEERN CC(=O)[C@](C)(C#N)c1nc(C)ns1 306983557 345734385 /nfs/dbraw/zinc/73/43/85/345734385.db2.gz KTVHPJKZZWVKMQ-QMMMGPOBSA-N 0 0 195.247 1.217 10 30 ADEERN O=C1C=C(NCc2cocn2)CC1 306985335 345734624 /nfs/dbraw/zinc/73/46/24/345734624.db2.gz WIAPJPHFDFMTQC-UHFFFAOYSA-N 0 0 178.191 1.011 10 30 ADEERN COc1cnc(C)cc1CC#N 306986528 345735444 /nfs/dbraw/zinc/73/54/44/345735444.db2.gz XPEVQFOMQAITPW-UHFFFAOYSA-N 0 0 162.192 1.465 10 30 ADEERN C#CCOC(=O)C1=CCCC1(C)C 306987825 345736427 /nfs/dbraw/zinc/73/64/27/345736427.db2.gz QRJFWVOAPHIQPW-UHFFFAOYSA-N 0 0 178.231 1.909 10 30 ADEERN CC(=O)c1ccc(C#N)cc1N 306988525 345736462 /nfs/dbraw/zinc/73/64/62/345736462.db2.gz GLGUATQMIIMEFW-UHFFFAOYSA-N 0 0 160.176 1.343 10 30 ADEERN C#CCNC(C)(C)C(F)(F)F 306987813 345736580 /nfs/dbraw/zinc/73/65/80/345736580.db2.gz ZLRBOTRGSSRMLK-UHFFFAOYSA-N 0 0 165.158 1.550 10 30 ADEERN C#CCOc1cc(F)ccc1NC 306988615 345736616 /nfs/dbraw/zinc/73/66/16/345736616.db2.gz GSYDOMXUAGMXNK-UHFFFAOYSA-N 0 0 179.194 1.879 10 30 ADEERN COC(=O)c1ccc(C#N)c(C)c1C 306987815 345736653 /nfs/dbraw/zinc/73/66/53/345736653.db2.gz ZLUWOAIQMMPMEK-UHFFFAOYSA-N 0 0 189.214 1.962 10 30 ADEERN C[C@@H]1CCN(C2=CC(=O)CC2)[C@@H]1C 306989304 345736928 /nfs/dbraw/zinc/73/69/28/345736928.db2.gz GZYQUUDAIRFUPV-RKDXNWHRSA-N 0 0 179.263 1.964 10 30 ADEERN C[C@H]1CCN(C2=CC(=O)CC2)[C@@H]1C 306989302 345737111 /nfs/dbraw/zinc/73/71/11/345737111.db2.gz GZYQUUDAIRFUPV-DTWKUNHWSA-N 0 0 179.263 1.964 10 30 ADEERN C[C@H]1[C@H](C)CCN1C1=CC(=O)CC1 306989301 345737229 /nfs/dbraw/zinc/73/72/29/345737229.db2.gz GZYQUUDAIRFUPV-BDAKNGLRSA-N 0 0 179.263 1.964 10 30 ADEERN C[C@H]1CCN(C2=CC(=O)CC2)[C@H]1C 306989303 345737276 /nfs/dbraw/zinc/73/72/76/345737276.db2.gz GZYQUUDAIRFUPV-IUCAKERBSA-N 0 0 179.263 1.964 10 30 ADEERN C#CC(=O)c1cnc(C)cc1C 306989177 345737284 /nfs/dbraw/zinc/73/72/84/345737284.db2.gz RTEKLYFJXYXKPJ-UHFFFAOYSA-N 0 0 159.188 1.514 10 30 ADEERN C/C=C/C(=O)c1cncs1 306989383 345737354 /nfs/dbraw/zinc/73/73/54/345737354.db2.gz HIXBNLPDPUJQMU-NSCUHMNNSA-N 0 0 153.206 1.902 10 30 ADEERN CCC1(C(=O)CC#N)CC1 306989194 345737372 /nfs/dbraw/zinc/73/73/72/345737372.db2.gz RTWBVSGOEXKMRE-UHFFFAOYSA-N 0 0 137.182 1.659 10 30 ADEERN C[C@H]1CSC[C@H]1NC(C)(C)C#N 306990579 345737636 /nfs/dbraw/zinc/73/76/36/345737636.db2.gz JFBRIMUVOBRORT-JGVFFNPUSA-N 0 0 184.308 1.630 10 30 ADEERN C[C@H]1CSC[C@@H]1NC(C)(C)C#N 306990581 345737665 /nfs/dbraw/zinc/73/76/65/345737665.db2.gz JFBRIMUVOBRORT-YUMQZZPRSA-N 0 0 184.308 1.630 10 30 ADEERN C#Cc1nc(CC)[nH]c(=S)c1C 306990556 345737684 /nfs/dbraw/zinc/73/76/84/345737684.db2.gz JBSBDWCVJRLWCH-UHFFFAOYSA-N 0 0 178.260 1.991 10 30 ADEERN C[C@@H]1CSC[C@H]1NC(C)(C)C#N 306990578 345737723 /nfs/dbraw/zinc/73/77/23/345737723.db2.gz JFBRIMUVOBRORT-HTQZYQBOSA-N 0 0 184.308 1.630 10 30 ADEERN C[C@@H]1CSC[C@@H]1NC(C)(C)C#N 306990580 345737880 /nfs/dbraw/zinc/73/78/80/345737880.db2.gz JFBRIMUVOBRORT-SFYZADRCSA-N 0 0 184.308 1.630 10 30 ADEERN CC#CCC[C@@H]1COC(C)(C)C1=O 306991498 345738229 /nfs/dbraw/zinc/73/82/29/345738229.db2.gz VFQZYZUHDDUAOX-SECBINFHSA-N 0 0 180.247 1.784 10 30 ADEERN CC#CCC[C@H]1COC(C)(C)C1=O 306991500 345738495 /nfs/dbraw/zinc/73/84/95/345738495.db2.gz VFQZYZUHDDUAOX-VIFPVBQESA-N 0 0 180.247 1.784 10 30 ADEERN CC(C)(F)C(=O)C1=CCCCO1 306990994 345738499 /nfs/dbraw/zinc/73/84/99/345738499.db2.gz UPXWBDHEJYNUOL-UHFFFAOYSA-N 0 0 172.199 1.998 10 30 ADEERN C=C(C)C[N@H+]1CCC[C@H](C(=O)[O-])[C@@H]1C 306992441 345738674 /nfs/dbraw/zinc/73/86/74/345738674.db2.gz WJLNLDRVAFKZJO-UWVGGRQHSA-N 0 0 197.278 1.748 10 30 ADEERN C=C(C)C[N@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C 306992440 345738731 /nfs/dbraw/zinc/73/87/31/345738731.db2.gz WJLNLDRVAFKZJO-NXEZZACHSA-N 0 0 197.278 1.748 10 30 ADEERN C=C(C)C[N@H+]1CCC[C@H](C(=O)[O-])[C@H]1C 306992443 345738959 /nfs/dbraw/zinc/73/89/59/345738959.db2.gz WJLNLDRVAFKZJO-ZJUUUORDSA-N 0 0 197.278 1.748 10 30 ADEERN CN(CC1CC1)c1ccncc1C#N 306992419 345739050 /nfs/dbraw/zinc/73/90/50/345739050.db2.gz WHUZXZXXOVAHGZ-UHFFFAOYSA-N 0 0 187.246 1.799 10 30 ADEERN C=C(C)C[N@H+]1CCC[C@@H](C(=O)[O-])[C@@H]1C 306992442 345739105 /nfs/dbraw/zinc/73/91/05/345739105.db2.gz WJLNLDRVAFKZJO-VHSXEESVSA-N 0 0 197.278 1.748 10 30 ADEERN C=CC(=O)CC1(C)CC1 306993409 345739600 /nfs/dbraw/zinc/73/96/00/345739600.db2.gz ZFAGPSFICMFOPK-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN CC1CC(C(=O)NC2(C#N)CC2)C1 306994259 345739887 /nfs/dbraw/zinc/73/98/87/345739887.db2.gz NBWOTGPTWWABMG-UHFFFAOYSA-N 0 0 178.235 1.205 10 30 ADEERN C#C[C@@](C)(CC)Nc1ncccn1 306996719 345740969 /nfs/dbraw/zinc/74/09/69/345740969.db2.gz TWRWVTIAUZSXJS-JTQLQIEISA-N 0 0 175.235 1.690 10 30 ADEERN C#C[C@](C)(CC)Nc1ncccn1 306996720 345740922 /nfs/dbraw/zinc/74/09/22/345740922.db2.gz TWRWVTIAUZSXJS-SNVBAGLBSA-N 0 0 175.235 1.690 10 30 ADEERN C#CC(C)(C)Nc1cc(C#N)ncn1 306996149 345740943 /nfs/dbraw/zinc/74/09/43/345740943.db2.gz RVECFVIYPRUNOI-UHFFFAOYSA-N 0 0 186.218 1.172 10 30 ADEERN C[C@H](F)CCNc1cnc(C#N)cn1 306997035 345741432 /nfs/dbraw/zinc/74/14/32/345741432.db2.gz UXROZDCRRRPAII-ZETCQYMHSA-N 0 0 194.213 1.508 10 30 ADEERN C/C=C/CNc1ccnc(C#N)c1 306997148 345741566 /nfs/dbraw/zinc/74/15/66/345741566.db2.gz VFIGKTOUQPTVMG-NSCUHMNNSA-N 0 0 173.219 1.941 10 30 ADEERN CNC(=O)CC#Cc1ccccc1 306997154 345741668 /nfs/dbraw/zinc/74/16/68/345741668.db2.gz VFVFQJSBKUFWLE-UHFFFAOYSA-N 0 0 173.215 1.174 10 30 ADEERN C[C@@H](F)CCNc1cnc(C#N)cn1 306997034 345741742 /nfs/dbraw/zinc/74/17/42/345741742.db2.gz UXROZDCRRRPAII-SSDOTTSWSA-N 0 0 194.213 1.508 10 30 ADEERN C/C=C/CNc1nccnc1C#N 306998380 345742265 /nfs/dbraw/zinc/74/22/65/345742265.db2.gz YCNFCRGURRPRIC-NSCUHMNNSA-N 0 0 174.207 1.336 10 30 ADEERN CNC(=S)N1CCC(C)(C#N)CC1 306999326 345742563 /nfs/dbraw/zinc/74/25/63/345742563.db2.gz ZUZRKKPAYJSGJJ-UHFFFAOYSA-N 0 0 197.307 1.116 10 30 ADEERN CC[C@@H](C#N)n1cc(OC)cn1 306998825 345742732 /nfs/dbraw/zinc/74/27/32/345742732.db2.gz CUOBBFVBVUNLLM-ZETCQYMHSA-N 0 0 165.196 1.366 10 30 ADEERN CC[C@H](C#N)n1cc(OC)cn1 306998824 345742761 /nfs/dbraw/zinc/74/27/61/345742761.db2.gz CUOBBFVBVUNLLM-SSDOTTSWSA-N 0 0 165.196 1.366 10 30 ADEERN CO/N=C/c1c[nH]c2ncccc12 306999639 345743063 /nfs/dbraw/zinc/74/30/63/345743063.db2.gz ASHLYABDIJATMV-WUXMJOGZSA-N 0 0 175.191 1.543 10 30 ADEERN CC#C[C@H](O)c1occc1C 306999706 345743076 /nfs/dbraw/zinc/74/30/76/345743076.db2.gz DCYFMWHBHQLUIF-QMMMGPOBSA-N 0 0 150.177 1.645 10 30 ADEERN N#Cc1ccnc(N2CCCCN2)c1 307000114 345743123 /nfs/dbraw/zinc/74/31/23/345743123.db2.gz ACGKDXLUCGRDOF-UHFFFAOYSA-N 0 0 188.234 1.058 10 30 ADEERN CC#C[C@@H](O)c1occc1C 306999697 345743125 /nfs/dbraw/zinc/74/31/25/345743125.db2.gz DCYFMWHBHQLUIF-MRVPVSSYSA-N 0 0 150.177 1.645 10 30 ADEERN C[C@@H]1CCCC[N@@H+]1C(C)(C)C=O 307000125 345743172 /nfs/dbraw/zinc/74/31/72/345743172.db2.gz BKYSPHVFNHIKIQ-SECBINFHSA-N 0 0 169.268 1.838 10 30 ADEERN C[C@H]1CCCC[N@@H+]1C(C)(C)C=O 307000128 345743203 /nfs/dbraw/zinc/74/32/03/345743203.db2.gz BKYSPHVFNHIKIQ-VIFPVBQESA-N 0 0 169.268 1.838 10 30 ADEERN CCC(=O)N1CCC(F)(C#N)CC1 307000658 345743758 /nfs/dbraw/zinc/74/37/58/345743758.db2.gz BVHNDTDTKGTZJW-UHFFFAOYSA-N 0 0 184.214 1.251 10 30 ADEERN CC#CC(=O)Nc1ccc(C)cn1 307000815 345743767 /nfs/dbraw/zinc/74/37/67/345743767.db2.gz BWNRAPAFPBTUIH-UHFFFAOYSA-N 0 0 174.203 1.352 10 30 ADEERN C#C[C@@](C)(CC)Nc1nncs1 307001214 345743860 /nfs/dbraw/zinc/74/38/60/345743860.db2.gz BTSAXGMMFPBQLK-QMMMGPOBSA-N 0 0 181.264 1.752 10 30 ADEERN C#C[C@](C)(CC)Nc1nncs1 307000310 345743965 /nfs/dbraw/zinc/74/39/65/345743965.db2.gz BTSAXGMMFPBQLK-MRVPVSSYSA-N 0 0 181.264 1.752 10 30 ADEERN CC[C@](C)(O)C#CCc1ccncc1 307001719 345744284 /nfs/dbraw/zinc/74/42/84/345744284.db2.gz FEFOTYGECFDUPU-LBPRGKRZSA-N 0 0 189.258 1.789 10 30 ADEERN CC/C=C/CNc1cnc(C#N)cn1 307001262 345744337 /nfs/dbraw/zinc/74/43/37/345744337.db2.gz BVDMKAJZUGMKHQ-ONEGZZNKSA-N 0 0 188.234 1.726 10 30 ADEERN CC[C@@H]1C[C@H]1C(=O)[C@@H](C)C#N 307001699 345744554 /nfs/dbraw/zinc/74/45/54/345744554.db2.gz AIVCRTKMKXSWMX-XLPZGREQSA-N 0 0 151.209 1.761 10 30 ADEERN CC[C@@](C)(O)C#CCc1ccncc1 307001717 345744588 /nfs/dbraw/zinc/74/45/88/345744588.db2.gz FEFOTYGECFDUPU-GFCCVEGCSA-N 0 0 189.258 1.789 10 30 ADEERN CC[C@@H]1C[C@H]1C(=O)[C@H](C)C#N 307001698 345744591 /nfs/dbraw/zinc/74/45/91/345744591.db2.gz AIVCRTKMKXSWMX-BWZBUEFSSA-N 0 0 151.209 1.761 10 30 ADEERN CSC(=NC1CC(C)(C)C1)NC#N 307002014 345744793 /nfs/dbraw/zinc/74/47/93/345744793.db2.gz IBBOZAZUZCTKEO-UHFFFAOYSA-N 0 0 197.307 1.965 10 30 ADEERN CCC1(Nc2cnc(C#N)cn2)CC1 307002108 345744941 /nfs/dbraw/zinc/74/49/41/345744941.db2.gz IGGTWBOPUMJQBZ-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN C[C@H](S)C(=O)N[C@@H]1CC12CCCC2 307003816 345745851 /nfs/dbraw/zinc/74/58/51/345745851.db2.gz DBEIETWJKOIQFT-JGVFFNPUSA-N 0 0 199.319 1.754 10 30 ADEERN C=CCNC(=O)C(=C)Cl 307003485 345745864 /nfs/dbraw/zinc/74/58/64/345745864.db2.gz DFEGJJUFCRSTAG-UHFFFAOYSA-N 0 0 145.589 1.041 10 30 ADEERN C=C(Cl)Cn1ccc(=O)c(C)c1 307004636 345746213 /nfs/dbraw/zinc/74/62/13/345746213.db2.gz DSWYHTRVZAWVNH-UHFFFAOYSA-N 0 0 183.638 1.909 10 30 ADEERN N#CC1(Cc2ccnc(Cl)n2)CC1 307004004 345746229 /nfs/dbraw/zinc/74/62/29/345746229.db2.gz DKUHBZAVLIAIAU-UHFFFAOYSA-N 0 0 193.637 1.976 10 30 ADEERN CC#CC(=O)NC(C)(C)C(F)F 307004630 345746253 /nfs/dbraw/zinc/74/62/53/345746253.db2.gz DSTSXYQAAXNKRQ-UHFFFAOYSA-N 0 0 175.178 1.170 10 30 ADEERN C=CCCCNOCC=C 307004015 345746336 /nfs/dbraw/zinc/74/63/36/345746336.db2.gz DMFIRPRVWSNQLK-UHFFFAOYSA-N 0 0 141.214 1.660 10 30 ADEERN CSCCNc1ccncc1C#N 307004867 345746691 /nfs/dbraw/zinc/74/66/91/345746691.db2.gz DOFDOVMJIATZDP-UHFFFAOYSA-N 0 0 193.275 1.728 10 30 ADEERN CN(C)C(=O)c1cscc1C#N 307005491 345746994 /nfs/dbraw/zinc/74/69/94/345746994.db2.gz FHIHTAQTRBOZOM-UHFFFAOYSA-N 0 0 180.232 1.322 10 30 ADEERN C#CCN(CC)c1cccc(N)c1 307006168 345747116 /nfs/dbraw/zinc/74/71/16/345747116.db2.gz KRGWUZAHRWLAFD-UHFFFAOYSA-N 0 0 174.247 1.728 10 30 ADEERN CC#CC(=O)NC1(C)CCC1 307005679 345747128 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/nfs/dbraw/zinc/90/89/43/345908943.db2.gz OVBSBDMUEBZFGA-NSCUHMNNSA-N 0 0 168.221 1.226 10 30 ADEERN C#CC(=O)Nc1ccc(Cl)cc1O 307232277 345909133 /nfs/dbraw/zinc/90/91/33/345909133.db2.gz BZEVUQJKPVNAPV-UHFFFAOYSA-N 0 0 195.605 1.617 10 30 ADEERN C#CC(=O)c1cccc(F)c1C 307232455 345909733 /nfs/dbraw/zinc/90/97/33/345909733.db2.gz PFQKCNNVBZKEKC-UHFFFAOYSA-N 0 0 162.163 1.950 10 30 ADEERN CO[C@@]1(C=O)CCC(C)(C)C1 307233445 345910116 /nfs/dbraw/zinc/91/01/16/345910116.db2.gz DCHUFLNPPKJYBB-VIFPVBQESA-N 0 0 156.225 1.781 10 30 ADEERN C#CCN[C@H]1CCCC1(F)F 307233262 345910390 /nfs/dbraw/zinc/91/03/90/345910390.db2.gz COXJELLEQWGLBO-ZETCQYMHSA-N 0 0 159.179 1.397 10 30 ADEERN C#CCN[C@@H]1CCCC1(F)F 307233250 345910398 /nfs/dbraw/zinc/91/03/98/345910398.db2.gz COXJELLEQWGLBO-SSDOTTSWSA-N 0 0 159.179 1.397 10 30 ADEERN N/N=C1/CCCc2cc(O)ccc21 307233461 345910431 /nfs/dbraw/zinc/91/04/31/345910431.db2.gz DEIWXRZOBPOCDG-BENRWUELSA-N 0 0 176.219 1.391 10 30 ADEERN CO[C@]1(C=O)CCC(C)(C)C1 307233444 345910439 /nfs/dbraw/zinc/91/04/39/345910439.db2.gz DCHUFLNPPKJYBB-SECBINFHSA-N 0 0 156.225 1.781 10 30 ADEERN N#C[C@@]1(c2nccs2)CCCC1=O 307234001 345910781 /nfs/dbraw/zinc/91/07/81/345910781.db2.gz MGQULZCPBMMSRR-VIFPVBQESA-N 0 0 192.243 1.657 10 30 ADEERN N#C[C@]1(c2nccs2)CCCC1=O 307233996 345910906 /nfs/dbraw/zinc/91/09/06/345910906.db2.gz MGQULZCPBMMSRR-SECBINFHSA-N 0 0 192.243 1.657 10 30 ADEERN CCSCNc1n[nH]cc1C#N 307234101 345911149 /nfs/dbraw/zinc/91/11/49/345911149.db2.gz FDJIVNNGTFLMAQ-UHFFFAOYSA-N 0 0 182.252 1.404 10 30 ADEERN C/C=C/CNc1ccc(C#N)nc1 307234107 345911237 /nfs/dbraw/zinc/91/12/37/345911237.db2.gz FDOPNDRYAXLGRJ-NSCUHMNNSA-N 0 0 173.219 1.941 10 30 ADEERN N#Cc1ncccc1CS 307234711 345911408 /nfs/dbraw/zinc/91/14/08/345911408.db2.gz SERBVFMRTFWKFZ-UHFFFAOYSA-N 0 0 150.206 1.383 10 30 ADEERN C[C@@H]1C[C@@]2(CC(=O)C=CO2)[C@@H](C)O1 307234818 345911465 /nfs/dbraw/zinc/91/14/65/345911465.db2.gz FAZCKGAWKGSZAJ-NQMVMOMDSA-N 0 0 182.219 1.426 10 30 ADEERN C[C@@H]1O[C@H](C)C[C@@]12CC(=O)C=CO2 307234816 345911581 /nfs/dbraw/zinc/91/15/81/345911581.db2.gz FAZCKGAWKGSZAJ-KHQFGBGNSA-N 0 0 182.219 1.426 10 30 ADEERN C[C@@H]1C[C@]2(CC(=O)C=CO2)[C@@H](C)O1 307234817 345911604 /nfs/dbraw/zinc/91/16/04/345911604.db2.gz FAZCKGAWKGSZAJ-MRTMQBJTSA-N 0 0 182.219 1.426 10 30 ADEERN C[C@@H]1O[C@H](C)C[C@]12CC(=O)C=CO2 307234820 345911648 /nfs/dbraw/zinc/91/16/48/345911648.db2.gz FAZCKGAWKGSZAJ-WEDXCCLWSA-N 0 0 182.219 1.426 10 30 ADEERN CC(=O)/C=C1\CSC[C@H]1C 307235721 345911964 /nfs/dbraw/zinc/91/19/64/345911964.db2.gz NGNJMMQARHANMM-LHZIMZGKSA-N 0 0 156.250 1.885 10 30 ADEERN CC(=O)/C=C1\CSC[C@@H]1C 307235720 345912135 /nfs/dbraw/zinc/91/21/35/345912135.db2.gz NGNJMMQARHANMM-IMVZXEPYSA-N 0 0 156.250 1.885 10 30 ADEERN COC[C@@]1(C#N)CCCCC1=O 307236135 345912454 /nfs/dbraw/zinc/91/24/54/345912454.db2.gz GSNGRGULKVTZFW-VIFPVBQESA-N 0 0 167.208 1.286 10 30 ADEERN N#CCNCc1cccc(O)c1 307236484 345912517 /nfs/dbraw/zinc/91/25/17/345912517.db2.gz 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/nfs/dbraw/zinc/91/40/33/345914033.db2.gz OSMCXFVUEIJIGI-UHFFFAOYSA-N 0 0 148.165 1.154 10 30 ADEERN CC#C[C@H](O)c1ccc(COC)o1 307238110 345914040 /nfs/dbraw/zinc/91/40/40/345914040.db2.gz HEQCDAMOGMEEKB-VIFPVBQESA-N 0 0 180.203 1.483 10 30 ADEERN CC#C[C@@H](O)c1ccc(COC)o1 307238109 345914117 /nfs/dbraw/zinc/91/41/17/345914117.db2.gz HEQCDAMOGMEEKB-SECBINFHSA-N 0 0 180.203 1.483 10 30 ADEERN N#CC1(C[NH2+][C@@H]2CCCC[C@H]2O)CC1 307238065 345914144 /nfs/dbraw/zinc/91/41/44/345914144.db2.gz HBXHSYRIAHZQMM-NXEZZACHSA-N 0 0 194.278 1.183 10 30 ADEERN C=C(C)C(=O)[C@@]1(C)C[C@H]1F 307239397 345914590 /nfs/dbraw/zinc/91/45/90/345914590.db2.gz GLSMRBQKSFEFNF-SVRRBLITSA-N 0 0 142.173 1.880 10 30 ADEERN C=C(C)C(=O)[C@]1(C)C[C@@H]1F 307239395 345914683 /nfs/dbraw/zinc/91/46/83/345914683.db2.gz GLSMRBQKSFEFNF-POYBYMJQSA-N 0 0 142.173 1.880 10 30 ADEERN C=C(C)C(=O)[C@]1(C)C[C@H]1F 307239394 345914787 /nfs/dbraw/zinc/91/47/87/345914787.db2.gz GLSMRBQKSFEFNF-HTRCEHHLSA-N 0 0 142.173 1.880 10 30 ADEERN C=C(C)C(=O)[C@@]1(C)C[C@@H]1F 307239398 345914870 /nfs/dbraw/zinc/91/48/70/345914870.db2.gz GLSMRBQKSFEFNF-XPUUQOCRSA-N 0 0 142.173 1.880 10 30 ADEERN C=C[C@]1(O)C[C@H](C)O[C@@H]1C 307240049 345915263 /nfs/dbraw/zinc/91/52/63/345915263.db2.gz HWJXHGKGOSGLJO-RNJXMRFFSA-N 0 0 142.198 1.101 10 30 ADEERN C=C[C@]1(O)C[C@@H](C)O[C@@H]1C 307240048 345915277 /nfs/dbraw/zinc/91/52/77/345915277.db2.gz HWJXHGKGOSGLJO-PRJMDXOYSA-N 0 0 142.198 1.101 10 30 ADEERN C=C[C@]1(O)C[C@@H](C)O[C@H]1C 307240045 345915390 /nfs/dbraw/zinc/91/53/90/345915390.db2.gz HWJXHGKGOSGLJO-CSMHCCOUSA-N 0 0 142.198 1.101 10 30 ADEERN C[C@H](C#N)NC(=O)[C@@H](C)C(C)(F)F 307240927 345915699 /nfs/dbraw/zinc/91/56/99/345915699.db2.gz IJJYHRXLDZCDPN-PHDIDXHHSA-N 0 0 190.193 1.306 10 30 ADEERN C[C@@H](C(=O)N[C@H](C)C#N)C(C)(F)F 307240930 345915776 /nfs/dbraw/zinc/91/57/76/345915776.db2.gz IJJYHRXLDZCDPN-RITPCOANSA-N 0 0 190.193 1.306 10 30 ADEERN C/C=C/CNC(=O)C(C)(C)C#N 307243100 345917323 /nfs/dbraw/zinc/91/73/23/345917323.db2.gz JTXZVWJPMFSDFQ-SNAWJCMRSA-N 0 0 166.224 1.228 10 30 ADEERN C#CC[C@]1(O)CC[C@@H]2C[C@@H]21 307243410 345917676 /nfs/dbraw/zinc/91/76/76/345917676.db2.gz JDIIWJWVYRHSET-VGMNWLOBSA-N 0 0 136.194 1.171 10 30 ADEERN C=C[C@H](O)C1CC(F)(F)C1 307244117 345917680 /nfs/dbraw/zinc/91/76/80/345917680.db2.gz KXFVPKJOYBOWMO-LURJTMIESA-N 0 0 148.152 1.579 10 30 ADEERN C#CC(=O)C1CC(F)(F)C1 307243670 345917785 /nfs/dbraw/zinc/91/77/85/345917785.db2.gz KJENFICLBCPMGE-UHFFFAOYSA-N 0 0 144.120 1.234 10 30 ADEERN C=C[C@@H](O)C1CC(F)(F)C1 307244118 345917835 /nfs/dbraw/zinc/91/78/35/345917835.db2.gz KXFVPKJOYBOWMO-ZCFIWIBFSA-N 0 0 148.152 1.579 10 30 ADEERN C=CC(C)(C)CNc1cncc(N)n1 307244142 345918236 /nfs/dbraw/zinc/91/82/36/345918236.db2.gz KZAOCHYUPXGUKI-UHFFFAOYSA-N 0 0 192.266 1.683 10 30 ADEERN CCO[C@@H](C=O)C1CC1 307244592 345918264 /nfs/dbraw/zinc/91/82/64/345918264.db2.gz VALSVGVMNBYXFO-ZETCQYMHSA-N 0 0 128.171 1.000 10 30 ADEERN C=C(C)[C@H](O)C1CC(F)(F)C1 307244147 345918274 /nfs/dbraw/zinc/91/82/74/345918274.db2.gz KZKYVPJXULRCBL-ZETCQYMHSA-N 0 0 162.179 1.969 10 30 ADEERN C=C(C)[C@@H](O)C1CC(F)(F)C1 307244146 345918307 /nfs/dbraw/zinc/91/83/07/345918307.db2.gz KZKYVPJXULRCBL-SSDOTTSWSA-N 0 0 162.179 1.969 10 30 ADEERN O=CC[C@]1(O)CC2CCC1CC2 307245952 345919191 /nfs/dbraw/zinc/91/91/91/345919191.db2.gz WXDWNONKHOQYFY-RTBKNWGFSA-N 0 0 168.236 1.517 10 30 ADEERN C=C(C)CCNc1nncs1 307246410 345919198 /nfs/dbraw/zinc/91/91/98/345919198.db2.gz XZTQIZNWGWFXOY-UHFFFAOYSA-N 0 0 169.253 1.916 10 30 ADEERN O=CC[C@@]1(O)CC2CCC1CC2 307245953 345919241 /nfs/dbraw/zinc/91/92/41/345919241.db2.gz WXDWNONKHOQYFY-UDNWOFFPSA-N 0 0 168.236 1.517 10 30 ADEERN C#Cc1cccc(N[C@H](C)CO)c1 307247695 345920478 /nfs/dbraw/zinc/92/04/78/345920478.db2.gz HVLFXIFPMUYNON-SECBINFHSA-N 0 0 175.231 1.461 10 30 ADEERN CC#CCN(C)Cc1ncoc1C 307248868 345920900 /nfs/dbraw/zinc/92/09/00/345920900.db2.gz NNADAOSHLTXOAJ-UHFFFAOYSA-N 0 0 178.235 1.438 10 30 ADEERN 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307251127 345923266 /nfs/dbraw/zinc/92/32/66/345923266.db2.gz QFTBMLPFBULGPC-BBBLOLIVSA-N 0 0 166.268 1.278 10 30 ADEERN C[C@@H](C#N)C(=O)N1CCC[C@@H]2C[C@@H]21 307251041 345923291 /nfs/dbraw/zinc/92/32/91/345923291.db2.gz QBGOGLHBWHOKKN-YIZRAAEISA-N 0 0 178.235 1.157 10 30 ADEERN CCCCn1c(C)c(C#N)ccc1=O 307252075 345923753 /nfs/dbraw/zinc/92/37/53/345923753.db2.gz RKDNDFWBCQDFKK-UHFFFAOYSA-N 0 0 190.246 1.829 10 30 ADEERN O=C(CS)NCC1CC(F)(F)C1 307253069 345924496 /nfs/dbraw/zinc/92/44/96/345924496.db2.gz UMDBJDDBQKWQSC-UHFFFAOYSA-N 0 0 195.234 1.078 10 30 ADEERN N#CCc1ccc(F)c(N)c1[N+](=O)[O-] 307253028 345924652 /nfs/dbraw/zinc/92/46/52/345924652.db2.gz UJMUFPFKDZNKFV-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN C[C@@H]1CCC[C@]1(C#N)[C@]1(O)CCOC1 307253534 345924922 /nfs/dbraw/zinc/92/49/22/345924922.db2.gz VNUKYJYNTOUOPZ-MXWKQRLJSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@@H](CO)NN=C1CC(C)(C)C1 307253612 345924971 /nfs/dbraw/zinc/92/49/71/345924971.db2.gz VSICCUNYKKCUBV-ZETCQYMHSA-N 0 0 170.256 1.133 10 30 ADEERN C[C@@H]1CCC[C@]1(C#N)[C@@]1(O)CCOC1 307253533 345924975 /nfs/dbraw/zinc/92/49/75/345924975.db2.gz VNUKYJYNTOUOPZ-GMTAPVOTSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@H](CO)NN=C1CC(C)(C)C1 307253611 345925066 /nfs/dbraw/zinc/92/50/66/345925066.db2.gz VSICCUNYKKCUBV-SSDOTTSWSA-N 0 0 170.256 1.133 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)[C@@]1(O)CCOC1 307253535 345925082 /nfs/dbraw/zinc/92/50/82/345925082.db2.gz VNUKYJYNTOUOPZ-OUAUKWLOSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)[C@]1(O)CCOC1 307253536 345925322 /nfs/dbraw/zinc/92/53/22/345925322.db2.gz VNUKYJYNTOUOPZ-VWYCJHECSA-N 0 0 195.262 1.468 10 30 ADEERN C[C@H]1CCC[C@@]1(C#N)c1cnnn1C 307254277 345925477 /nfs/dbraw/zinc/92/54/77/345925477.db2.gz XIHHODSCBGBPBB-WPRPVWTQSA-N 0 0 190.250 1.396 10 30 ADEERN C=C[C@@H](C)NC(=O)[C@H]1OCC[C@H]1C 307254108 345925482 /nfs/dbraw/zinc/92/54/82/345925482.db2.gz WWZXIDNWHJEHIL-HLTSFMKQSA-N 0 0 183.251 1.102 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)c1cnnn1C 307254275 345925562 /nfs/dbraw/zinc/92/55/62/345925562.db2.gz XIHHODSCBGBPBB-SCZZXKLOSA-N 0 0 190.250 1.396 10 30 ADEERN C[C@H]1CCC[C@]1(C#N)c1cnnn1C 307254276 345925651 /nfs/dbraw/zinc/92/56/51/345925651.db2.gz XIHHODSCBGBPBB-WCBMZHEXSA-N 0 0 190.250 1.396 10 30 ADEERN C[C@@H]1CCC[C@]1(C#N)c1cnnn1C 307254274 345925676 /nfs/dbraw/zinc/92/56/76/345925676.db2.gz XIHHODSCBGBPBB-PSASIEDQSA-N 0 0 190.250 1.396 10 30 ADEERN C/C=C/CNC(=O)C1(C#N)CCCC1 307254592 345926099 /nfs/dbraw/zinc/92/60/99/345926099.db2.gz YBTAWZXTROAUSY-NSCUHMNNSA-N 0 0 192.262 1.763 10 30 ADEERN C/C=C/CNc1cnccc1C#N 307254768 345926228 /nfs/dbraw/zinc/92/62/28/345926228.db2.gz YMHZMMXWVBGIBC-NSCUHMNNSA-N 0 0 173.219 1.941 10 30 ADEERN C=CC(C)(C)CN1CCC(=O)C1=O 307254329 345926272 /nfs/dbraw/zinc/92/62/72/345926272.db2.gz XMRJDGFSTLWELR-UHFFFAOYSA-N 0 0 181.235 1.000 10 30 ADEERN O=C(C1=COCC1)C1CC(F)(F)C1 307254727 345926298 /nfs/dbraw/zinc/92/62/98/345926298.db2.gz YHHKUDYOYZLGOS-UHFFFAOYSA-N 0 0 188.173 1.905 10 30 ADEERN C[C@@H]1CCC[C@]1(C#N)[C@](C)(O)C=O 307255262 345926658 /nfs/dbraw/zinc/92/66/58/345926658.db2.gz ZHWYAGTXNRCUJY-OPRDCNLKSA-N 0 0 181.235 1.266 10 30 ADEERN C[C@@H]1CCC[C@@]1(C#N)[C@](C)(O)C=O 307255260 345926733 /nfs/dbraw/zinc/92/67/33/345926733.db2.gz ZHWYAGTXNRCUJY-BBBLOLIVSA-N 0 0 181.235 1.266 10 30 ADEERN C[C@@H]1CCC[C@]1(C#N)[C@@](C)(O)C=O 307255261 345926833 /nfs/dbraw/zinc/92/68/33/345926833.db2.gz ZHWYAGTXNRCUJY-KXUCPTDWSA-N 0 0 181.235 1.266 10 30 ADEERN CC(C)N[C@@]1(C#N)CC[N@H+](C)C[C@H]1C 307255530 345927176 /nfs/dbraw/zinc/92/71/76/345927176.db2.gz ZNZDZMBVQFWGPH-GHMZBOCLSA-N 0 0 195.310 1.218 10 30 ADEERN CC(C)N[C@@]1(C#N)CC[N@H+](C)C[C@@H]1C 307255533 345927258 /nfs/dbraw/zinc/92/72/58/345927258.db2.gz ZNZDZMBVQFWGPH-WDEREUQCSA-N 0 0 195.310 1.218 10 30 ADEERN COC(C)(C)C[C@]1(C#N)CCCCN1 307255806 345927276 /nfs/dbraw/zinc/92/72/76/345927276.db2.gz ZXGRZCIDEOGNEH-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN CC(C)N[C@]1(C#N)CC[N@H+](C)C[C@H]1C 307255531 345927357 /nfs/dbraw/zinc/92/73/57/345927357.db2.gz ZNZDZMBVQFWGPH-MNOVXSKESA-N 0 0 195.310 1.218 10 30 ADEERN COC(C)(C)C[C@@]1(C#N)CCCCN1 307255805 345927424 /nfs/dbraw/zinc/92/74/24/345927424.db2.gz ZXGRZCIDEOGNEH-LLVKDONJSA-N 0 0 196.294 1.837 10 30 ADEERN Cc1cc([C@@H](O)C=O)c(F)cc1F 307256532 345927675 /nfs/dbraw/zinc/92/76/75/345927675.db2.gz CASBBSJQYDCUPT-VIFPVBQESA-N 0 0 186.157 1.506 10 30 ADEERN CCNc1cc(C#N)nc(CC)n1 307256153 345927761 /nfs/dbraw/zinc/92/77/61/345927761.db2.gz BTEFFMDBYBCLAM-UHFFFAOYSA-N 0 0 176.223 1.342 10 30 ADEERN Cc1cc([C@H](O)C=O)c(F)cc1F 307256530 345927792 /nfs/dbraw/zinc/92/77/92/345927792.db2.gz CASBBSJQYDCUPT-SECBINFHSA-N 0 0 186.157 1.506 10 30 ADEERN CCCn1ncnc1C1=CC(=O)CC1 307256225 345927902 /nfs/dbraw/zinc/92/79/02/345927902.db2.gz DPDLHUYVJCLWMO-UHFFFAOYSA-N 0 0 191.234 1.434 10 30 ADEERN C=CCNC(=[NH2+])Nc1nccs1 307256246 345927992 /nfs/dbraw/zinc/92/79/92/345927992.db2.gz BHVKOCZJPFSEHJ-UHFFFAOYSA-N 0 0 182.252 1.056 10 30 ADEERN C[C@H]1CC[C@H](C)C1NC(=O)CC#N 307257333 345928297 /nfs/dbraw/zinc/92/82/97/345928297.db2.gz IYASGVZHTKPRQJ-YUMQZZPRSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@H]1CC[C@@H](C)[C@@H]1NC(=O)CC#N 307257332 345928321 /nfs/dbraw/zinc/92/83/21/345928321.db2.gz IYASGVZHTKPRQJ-MBTKJCJQSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@@H]1CC[C@@H](C)C1NC(=O)CC#N 307257330 345928515 /nfs/dbraw/zinc/92/85/15/345928515.db2.gz IYASGVZHTKPRQJ-HTQZYQBOSA-N 0 0 180.251 1.451 10 30 ADEERN N#Cc1cccn1Cc1csnn1 307257034 345928603 /nfs/dbraw/zinc/92/86/03/345928603.db2.gz ASFHLQILNXXZAB-UHFFFAOYSA-N 0 0 190.231 1.260 10 30 ADEERN CC[C@](C)(C#N)c1ncncc1OC 307258120 345928868 /nfs/dbraw/zinc/92/88/68/345928868.db2.gz FJZQIKKSFZUZTD-SNVBAGLBSA-N 0 0 191.234 1.676 10 30 ADEERN CC#CC(=O)N[C@H](C)c1nccs1 307257889 345928903 /nfs/dbraw/zinc/92/89/03/345928903.db2.gz BOTGJNMJPZIMIA-SSDOTTSWSA-N 0 0 194.259 1.344 10 30 ADEERN C=CCN1CCC(F)(C#N)CC1 307258330 345928950 /nfs/dbraw/zinc/92/89/50/345928950.db2.gz JKADKWBSNUHSNV-UHFFFAOYSA-N 0 0 168.215 1.500 10 30 ADEERN CC#CC(=O)N[C@@H](C)c1nccs1 307257892 345929071 /nfs/dbraw/zinc/92/90/71/345929071.db2.gz BOTGJNMJPZIMIA-ZETCQYMHSA-N 0 0 194.259 1.344 10 30 ADEERN CC[C@@](C)(C#N)c1ncncc1OC 307258118 345929146 /nfs/dbraw/zinc/92/91/46/345929146.db2.gz FJZQIKKSFZUZTD-JTQLQIEISA-N 0 0 191.234 1.676 10 30 ADEERN CCOc1ccnc(C(C#N)C#N)n1 307258109 345929191 /nfs/dbraw/zinc/92/91/91/345929191.db2.gz BWMHVBITBKILCO-UHFFFAOYSA-N 0 0 188.190 1.006 10 30 ADEERN N#C[C@H]1CCC[C@H]1NCc1cocn1 307258890 345929579 /nfs/dbraw/zinc/92/95/79/345929579.db2.gz FUYWXSGGNFWHAS-PSASIEDQSA-N 0 0 191.234 1.456 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NCc1cocn1 307258891 345929613 /nfs/dbraw/zinc/92/96/13/345929613.db2.gz FUYWXSGGNFWHAS-SCZZXKLOSA-N 0 0 191.234 1.456 10 30 ADEERN CC#CC(=O)N[C@@](C)(C#N)C(C)C 307258676 345929629 /nfs/dbraw/zinc/92/96/29/345929629.db2.gz CLBWIXGKLDIODB-JTQLQIEISA-N 0 0 178.235 1.064 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NCc1cocn1 307258894 345929681 /nfs/dbraw/zinc/92/96/81/345929681.db2.gz FUYWXSGGNFWHAS-WPRPVWTQSA-N 0 0 191.234 1.456 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NCc1cocn1 307258892 345929749 /nfs/dbraw/zinc/92/97/49/345929749.db2.gz FUYWXSGGNFWHAS-WCBMZHEXSA-N 0 0 191.234 1.456 10 30 ADEERN CC#CC(=O)N[C@](C)(C#N)C(C)C 307258677 345929855 /nfs/dbraw/zinc/92/98/55/345929855.db2.gz CLBWIXGKLDIODB-SNVBAGLBSA-N 0 0 178.235 1.064 10 30 ADEERN C[C@@]1(C=O)CCC2(CCC2)O1 307259049 345930317 /nfs/dbraw/zinc/93/03/17/345930317.db2.gz KEMXLFHAXOIWMV-QMMMGPOBSA-N 0 0 154.209 1.677 10 30 ADEERN C[C@]1(C=O)CCC2(CCC2)O1 307259048 345930383 /nfs/dbraw/zinc/93/03/83/345930383.db2.gz KEMXLFHAXOIWMV-MRVPVSSYSA-N 0 0 154.209 1.677 10 30 ADEERN CC#CCN(C)c1ccc(O)cc1 307259532 345930433 /nfs/dbraw/zinc/93/04/33/345930433.db2.gz CKLJIWQFOYTCCG-UHFFFAOYSA-N 0 0 175.231 1.852 10 30 ADEERN C#CC(=O)N[C@H](C)C(C)(C)C 307259981 345930793 /nfs/dbraw/zinc/93/07/93/345930793.db2.gz LSNWIFBDHJUKNJ-SSDOTTSWSA-N 0 0 153.225 1.170 10 30 ADEERN CN(C)[C@@](C)(C#N)[C@H]1CCCO1 307259941 345930896 /nfs/dbraw/zinc/93/08/96/345930896.db2.gz LKLFMACQMYBJQH-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN CN(C)[C@](C)(C#N)[C@@H]1CCCO1 307259942 345930909 /nfs/dbraw/zinc/93/09/09/345930909.db2.gz LKLFMACQMYBJQH-DTWKUNHWSA-N 0 0 168.240 1.009 10 30 ADEERN CN(C)[C@](C)(C#N)[C@H]1CCCO1 307259944 345930977 /nfs/dbraw/zinc/93/09/77/345930977.db2.gz LKLFMACQMYBJQH-RKDXNWHRSA-N 0 0 168.240 1.009 10 30 ADEERN C#CC(=O)N[C@@H](C)C(C)(C)C 307259982 345931012 /nfs/dbraw/zinc/93/10/12/345931012.db2.gz LSNWIFBDHJUKNJ-ZETCQYMHSA-N 0 0 153.225 1.170 10 30 ADEERN CN(C)[C@@](C)(C#N)[C@@H]1CCCO1 307259943 345931087 /nfs/dbraw/zinc/93/10/87/345931087.db2.gz LKLFMACQMYBJQH-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN C=C(C)CCn1ccnn1 307260788 345931264 /nfs/dbraw/zinc/93/12/64/345931264.db2.gz NQJDTHBQFSPCTN-UHFFFAOYSA-N 0 0 137.186 1.244 10 30 ADEERN N#Cc1ccc(F)c([O-])c1[C@@H]([NH3+])CF 307260845 345931556 /nfs/dbraw/zinc/93/15/56/345931556.db2.gz NZXJHGRJLWVNJD-ZETCQYMHSA-N 0 0 198.172 1.372 10 30 ADEERN COC(=O)c1c(C#N)ccc(F)c1O 307262066 345931979 /nfs/dbraw/zinc/93/19/79/345931979.db2.gz WHJQGGCDEJIMFC-UHFFFAOYSA-N 0 0 195.149 1.190 10 30 ADEERN Cc1cc(C)c(C#N)c(NCCF)n1 307261991 345932070 /nfs/dbraw/zinc/93/20/70/345932070.db2.gz VXWHBGQHIDPOIM-UHFFFAOYSA-N 0 0 193.225 1.952 10 30 ADEERN C#CC[C@@](C)(C#N)C(C)=O 307262334 345932613 /nfs/dbraw/zinc/93/26/13/345932613.db2.gz SBSGVFZUKIQPEF-QMMMGPOBSA-N 0 0 135.166 1.129 10 30 ADEERN C#CC[C@](C)(C#N)C(C)=O 307262333 345932676 /nfs/dbraw/zinc/93/26/76/345932676.db2.gz SBSGVFZUKIQPEF-MRVPVSSYSA-N 0 0 135.166 1.129 10 30 ADEERN N#CC[C@@H]1CC[C@H](C2CC2)O1 307263608 345933070 /nfs/dbraw/zinc/93/30/70/345933070.db2.gz VUYJZPXEDYQUFI-DTWKUNHWSA-N 0 0 151.209 1.858 10 30 ADEERN N#CC[C@H]1CC[C@@H](C2CC2)O1 307263607 345933086 /nfs/dbraw/zinc/93/30/86/345933086.db2.gz VUYJZPXEDYQUFI-BDAKNGLRSA-N 0 0 151.209 1.858 10 30 ADEERN N#CC[C@@H]1CC[C@@H](C2CC2)O1 307263609 345933274 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307416768 346030268 /nfs/dbraw/zinc/03/02/68/346030268.db2.gz ZJOMLFHMHKRAQW-UHFFFAOYSA-N 0 0 130.162 1.880 10 30 ADEERN CC[C@@H](S)C(=O)N1CCC[C@@H]1C 307416412 346030288 /nfs/dbraw/zinc/03/02/88/346030288.db2.gz JJHVVVRMDHRFGN-JGVFFNPUSA-N 0 0 187.308 1.706 10 30 ADEERN Cc1nc(C(=O)C2=CCCO2)co1 307417497 346030459 /nfs/dbraw/zinc/03/04/59/346030459.db2.gz KTQGWKNBAIMWNG-UHFFFAOYSA-N 0 0 179.175 1.470 10 30 ADEERN N/N=C/c1ccc2[nH]ccc2c1 307420631 346031523 /nfs/dbraw/zinc/03/15/23/346031523.db2.gz MFFUATHVTPDIIT-WUXMJOGZSA-N 0 0 159.192 1.461 10 30 ADEERN Cc1c[nH]nc1C=Nn1cccc1 307420658 346031524 /nfs/dbraw/zinc/03/15/24/346031524.db2.gz HJGDKCQZSDAEFZ-YRNVUSSQSA-N 0 0 174.207 1.402 10 30 ADEERN CC#CCNC(=S)NC1(C)CC1 307420307 346031617 /nfs/dbraw/zinc/03/16/17/346031617.db2.gz LWWHOZROPDVTLL-UHFFFAOYSA-N 0 0 182.292 1.026 10 30 ADEERN C/C=C/C(=O)c1ccns1 307420056 346031670 /nfs/dbraw/zinc/03/16/70/346031670.db2.gz HFOIYGWMEJJKOL-NSCUHMNNSA-N 0 0 153.206 1.902 10 30 ADEERN N#C[C@]1(CC(F)F)CCCC1=O 307421075 346031945 /nfs/dbraw/zinc/03/19/45/346031945.db2.gz MFBBWWPMLYIBHY-MRVPVSSYSA-N 0 0 173.162 1.905 10 30 ADEERN N#C[C@@]1(CC(F)F)CCCC1=O 307421084 346032035 /nfs/dbraw/zinc/03/20/35/346032035.db2.gz MFBBWWPMLYIBHY-QMMMGPOBSA-N 0 0 173.162 1.905 10 30 ADEERN CC#CCCNc1cnc(Cl)cn1 307422590 346032651 /nfs/dbraw/zinc/03/26/51/346032651.db2.gz CAUFIKGUDPIZDP-UHFFFAOYSA-N 0 0 195.653 1.955 10 30 ADEERN C/C=C/CNc1cnc(C#N)cn1 307422428 346032670 /nfs/dbraw/zinc/03/26/70/346032670.db2.gz OQAIPEQSKVWLNN-NSCUHMNNSA-N 0 0 174.207 1.336 10 30 ADEERN C#CCCC(=O)NC1(C)CC1 307424240 346032989 /nfs/dbraw/zinc/03/29/89/346032989.db2.gz NUJLKHRYFKEEKU-UHFFFAOYSA-N 0 0 151.209 1.069 10 30 ADEERN CC[C@H]1C[C@@H]1c1nc(C#N)c(N)o1 307423273 346033083 /nfs/dbraw/zinc/03/30/83/346033083.db2.gz CQNRENWWGCSVHB-WDSKDSINSA-N 0 0 177.207 1.642 10 30 ADEERN CC(C)N[C@]1(C#N)CC[C@H]2C[C@H]21 307423407 346033135 /nfs/dbraw/zinc/03/31/35/346033135.db2.gz INFWYPBOKIYPEG-AEJSXWLSSA-N 0 0 164.252 1.677 10 30 ADEERN CC[C@@H]1C[C@@H]1c1nc(C#N)c(N)o1 307423271 346033276 /nfs/dbraw/zinc/03/32/76/346033276.db2.gz CQNRENWWGCSVHB-RITPCOANSA-N 0 0 177.207 1.642 10 30 ADEERN CC[C@H]1C[C@H]1c1nc(C#N)c(N)o1 307423269 346033327 /nfs/dbraw/zinc/03/33/27/346033327.db2.gz CQNRENWWGCSVHB-NTSWFWBYSA-N 0 0 177.207 1.642 10 30 ADEERN CC(C)N[C@]1(C#N)CC[C@@H]2C[C@@H]21 307423418 346033334 /nfs/dbraw/zinc/03/33/34/346033334.db2.gz INFWYPBOKIYPEG-UTLUCORTSA-N 0 0 164.252 1.677 10 30 ADEERN C[C@@H](O)CNc1ccc(C#N)s1 307425492 346033615 /nfs/dbraw/zinc/03/36/15/346033615.db2.gz OOOGPQVBXMLQBG-ZCFIWIBFSA-N 0 0 182.248 1.412 10 30 ADEERN C[C@H](O)CNc1ccc(C#N)s1 307425174 346033867 /nfs/dbraw/zinc/03/38/67/346033867.db2.gz OOOGPQVBXMLQBG-LURJTMIESA-N 0 0 182.248 1.412 10 30 ADEERN CC#C[C@H](O)[C@@H]1CCCSC1 307426103 346034136 /nfs/dbraw/zinc/03/41/36/346034136.db2.gz RLYGTBDLJWYNEH-BDAKNGLRSA-N 0 0 170.277 1.514 10 30 ADEERN CC#C[C@@H](O)[C@@H]1CCCSC1 307426109 346034190 /nfs/dbraw/zinc/03/41/90/346034190.db2.gz RLYGTBDLJWYNEH-RKDXNWHRSA-N 0 0 170.277 1.514 10 30 ADEERN CC#C[C@@H](O)[C@H]1CCCSC1 307426105 346034238 /nfs/dbraw/zinc/03/42/38/346034238.db2.gz RLYGTBDLJWYNEH-DTWKUNHWSA-N 0 0 170.277 1.514 10 30 ADEERN CC#C[C@H](O)[C@H]1CCCSC1 307426106 346034341 /nfs/dbraw/zinc/03/43/41/346034341.db2.gz RLYGTBDLJWYNEH-IUCAKERBSA-N 0 0 170.277 1.514 10 30 ADEERN CC[C@H](S)C(=O)NC1CCC1 307426535 346034366 /nfs/dbraw/zinc/03/43/66/346034366.db2.gz QIKYCSOGPGEAPS-ZETCQYMHSA-N 0 0 173.281 1.364 10 30 ADEERN CC[C@@H](S)C(=O)NC1CCC1 307426534 346034399 /nfs/dbraw/zinc/03/43/99/346034399.db2.gz QIKYCSOGPGEAPS-SSDOTTSWSA-N 0 0 173.281 1.364 10 30 ADEERN N#Cc1cc(OC(F)F)c(N)cn1 307427874 346034786 /nfs/dbraw/zinc/03/47/86/346034786.db2.gz HEMFIOIKLRKCPU-UHFFFAOYSA-N 0 0 185.133 1.137 10 30 ADEERN Cc1ncc(N=[N+]=[N-])cn1 307427661 346034815 /nfs/dbraw/zinc/03/48/15/346034815.db2.gz RQXXNPJNZGOMAE-UHFFFAOYSA-N 0 0 135.130 1.727 10 30 ADEERN Cc1ncc(C#N)c(NC2CCC2)n1 307429391 346035936 /nfs/dbraw/zinc/03/59/36/346035936.db2.gz UEKYKCUIFGSTCJ-UHFFFAOYSA-N 0 0 188.234 1.621 10 30 ADEERN N#Cc1cnc(N)cc1OC(F)F 307431835 346036209 /nfs/dbraw/zinc/03/62/09/346036209.db2.gz LWSLZUYUQRPILY-UHFFFAOYSA-N 0 0 185.133 1.137 10 30 ADEERN CC(C)(C)C(=O)C1=COCC1 307430612 346036286 /nfs/dbraw/zinc/03/62/86/346036286.db2.gz WNXFZRQQMPEIQE-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN N#CCc1ccc(F)c(C#N)c1F 307430869 346036346 /nfs/dbraw/zinc/03/63/46/346036346.db2.gz KQXVEMNDBHHWSS-UHFFFAOYSA-N 0 0 178.141 1.903 10 30 ADEERN C=C(CC)CNC(C)=O 307432776 346036914 /nfs/dbraw/zinc/03/69/14/346036914.db2.gz JJQDNXCTIOCZKC-UHFFFAOYSA-N 0 0 127.187 1.089 10 30 ADEERN Cc1cc(C#CCCCO)cnc1C 307432514 346036937 /nfs/dbraw/zinc/03/69/37/346036937.db2.gz MSUHQICZGFPYEY-UHFFFAOYSA-N 0 0 189.258 1.822 10 30 ADEERN C#CC(=O)NC1(C(F)F)CCCC1 307433506 346037341 /nfs/dbraw/zinc/03/73/41/346037341.db2.gz ZVISFGDQKLOAOL-UHFFFAOYSA-N 0 0 187.189 1.314 10 30 ADEERN C/C=C/CNC(=O)C1(C#N)CCC1 307433032 346037397 /nfs/dbraw/zinc/03/73/97/346037397.db2.gz JDAYRMDBVQKWDB-NSCUHMNNSA-N 0 0 178.235 1.373 10 30 ADEERN N#CCN1CC[C@]2(CCCOC2)C1 307434111 346038068 /nfs/dbraw/zinc/03/80/68/346038068.db2.gz QRNQNEQGVPLYDA-SNVBAGLBSA-N 0 0 180.251 1.012 10 30 ADEERN N#CCN1CC[C@@]2(CCCOC2)C1 307434110 346038176 /nfs/dbraw/zinc/03/81/76/346038176.db2.gz QRNQNEQGVPLYDA-JTQLQIEISA-N 0 0 180.251 1.012 10 30 ADEERN COC(=O)c1ccc(F)c(C#N)c1O 307434598 346038226 /nfs/dbraw/zinc/03/82/26/346038226.db2.gz MEGUXWPTJFAFTF-UHFFFAOYSA-N 0 0 195.149 1.190 10 30 ADEERN C#CCNc1cc(C)cc(C#N)c1 307435362 346038401 /nfs/dbraw/zinc/03/84/01/346038401.db2.gz NOFCVZSDFMROND-UHFFFAOYSA-N 0 0 170.215 1.912 10 30 ADEERN Oc1cccc2occc12 307434873 346038524 /nfs/dbraw/zinc/03/85/24/346038524.db2.gz PNDKXNCUHIAOIQ-ZCFIWIBFSA-N 0 0 134.134 1.169 10 30 ADEERN Oc1cccc2occc12 307434872 346038678 /nfs/dbraw/zinc/03/86/78/346038678.db2.gz PNDKXNCUHIAOIQ-LURJTMIESA-N 0 0 134.134 1.169 10 30 ADEERN C=C(C)[C@@H]1CC[C@@H](C)[C@@H](O)[C@H]1O 307436517 346039208 /nfs/dbraw/zinc/03/92/08/346039208.db2.gz UBJGVDNURAGZAU-RGOKHQFPSA-N 0 0 170.252 1.330 10 30 ADEERN N#Cc1c(N)ccnc1C(F)(F)F 307437024 346039694 /nfs/dbraw/zinc/03/96/94/346039694.db2.gz RRFOFJYSPGLDAQ-UHFFFAOYSA-N 0 0 187.124 1.554 10 30 ADEERN N/N=C/c1cc(Cl)ccc1[N+](=O)[O-] 307437593 346039815 /nfs/dbraw/zinc/03/98/15/346039815.db2.gz USYFGFLOHMZDIK-ONNFQVAWSA-N 0 0 199.597 1.541 10 30 ADEERN C#CCONC(=O)N1CCCCCC1 307438683 346040011 /nfs/dbraw/zinc/04/00/11/346040011.db2.gz WCQAXBUFUFXPJS-UHFFFAOYSA-N 0 0 196.250 1.137 10 30 ADEERN N#CCN1C[C@@H]2C3CCC(CC3)[C@H]2C1 307437989 346040080 /nfs/dbraw/zinc/04/00/80/346040080.db2.gz MIJLZCWQSBCYPQ-KIDURHIOSA-N 0 0 190.290 1.878 10 30 ADEERN N#CCN1C[C@H]2C3CCC(CC3)[C@@H]2C1 307437991 346040276 /nfs/dbraw/zinc/04/02/76/346040276.db2.gz MIJLZCWQSBCYPQ-QQFIATSDSA-N 0 0 190.290 1.878 10 30 ADEERN N#CCNc1ncc(C#N)cc1Cl 307439255 346040564 /nfs/dbraw/zinc/04/05/64/346040564.db2.gz NAZJZLGHIKWRFT-UHFFFAOYSA-N 0 0 192.609 1.542 10 30 ADEERN C=CCn1c2c(ncc1=O)CCCC2 307439117 346040580 /nfs/dbraw/zinc/04/05/80/346040580.db2.gz UYBJJEIERAOGSV-UHFFFAOYSA-N 0 0 190.246 1.308 10 30 ADEERN O=C(C1=CCCO1)C1CC(F)(F)C1 307439262 346040601 /nfs/dbraw/zinc/04/06/01/346040601.db2.gz NBRAWHYPYJXQAC-UHFFFAOYSA-N 0 0 188.173 1.905 10 30 ADEERN C#CC[C@]1(O)C[C@@H](C)[C@H]1C 307438872 346040617 /nfs/dbraw/zinc/04/06/17/346040617.db2.gz MVHWXGOVGFHPBX-HLTSFMKQSA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@]1(O)C[C@H](C)[C@H]1C 307438874 346040692 /nfs/dbraw/zinc/04/06/92/346040692.db2.gz MVHWXGOVGFHPBX-YIZRAAEISA-N 0 0 138.210 1.417 10 30 ADEERN C#CC[C@]1(O)C[C@@H](C)[C@@H]1C 307438873 346040867 /nfs/dbraw/zinc/04/08/67/346040867.db2.gz MVHWXGOVGFHPBX-VGMNWLOBSA-N 0 0 138.210 1.417 10 30 ADEERN C#C[C@H](C)N[C@@H](C)c1csnn1 307441094 346041725 /nfs/dbraw/zinc/04/17/25/346041725.db2.gz ZQLQZKSEROMJAP-BQBZGAKWSA-N 0 0 181.264 1.210 10 30 ADEERN C#C[C@@H](C)N[C@@H](C)c1csnn1 307441097 346041767 /nfs/dbraw/zinc/04/17/67/346041767.db2.gz ZQLQZKSEROMJAP-RQJHMYQMSA-N 0 0 181.264 1.210 10 30 ADEERN C#CCON=C1CCCCCN1 307440492 346041888 /nfs/dbraw/zinc/04/18/88/346041888.db2.gz XSLHHNYZSHMAHL-UHFFFAOYSA-N 0 0 166.224 1.113 10 30 ADEERN C#C[C@H](C)N[C@H](C)c1csnn1 307441095 346041916 /nfs/dbraw/zinc/04/19/16/346041916.db2.gz ZQLQZKSEROMJAP-NKWVEPMBSA-N 0 0 181.264 1.210 10 30 ADEERN C#C[C@@H](C)N[C@H](C)c1csnn1 307441096 346041925 /nfs/dbraw/zinc/04/19/25/346041925.db2.gz ZQLQZKSEROMJAP-RNFRBKRXSA-N 0 0 181.264 1.210 10 30 ADEERN C=CC(=O)c1cc(C)ns1 307441538 346042526 /nfs/dbraw/zinc/04/25/26/346042526.db2.gz RWQRXIXGBLSEFC-UHFFFAOYSA-N 0 0 153.206 1.820 10 30 ADEERN N#CCc1c(F)ccc(F)c1C#N 307441817 346042554 /nfs/dbraw/zinc/04/25/54/346042554.db2.gz ZTWIMMIDBGRBHX-UHFFFAOYSA-N 0 0 178.141 1.903 10 30 ADEERN CC1(C)[C@H]2C[N@@H+](C(C)(C)C=O)C[C@H]21 307441875 346042562 /nfs/dbraw/zinc/04/25/62/346042562.db2.gz ZWJHWDNAMZMHIT-DTORHVGOSA-N 0 0 181.279 1.552 10 30 ADEERN C[C@H](S)C(=O)N1CCC2(CCC2)C1 307442315 346042748 /nfs/dbraw/zinc/04/27/48/346042748.db2.gz SQCDHBHOHJBUNY-QMMMGPOBSA-N 0 0 199.319 1.707 10 30 ADEERN C[C@@H](S)C(=O)N1CCC2(CCC2)C1 307442314 346042956 /nfs/dbraw/zinc/04/29/56/346042956.db2.gz SQCDHBHOHJBUNY-MRVPVSSYSA-N 0 0 199.319 1.707 10 30 ADEERN Cc1cscc1N/C(N)=N/O 307442756 346043034 /nfs/dbraw/zinc/04/30/34/346043034.db2.gz NWQJCRAGNDKYHW-UHFFFAOYSA-N 0 0 171.225 1.172 10 30 ADEERN CN(Cc1nc(C#N)cs1)C1CC1 307443132 346043459 /nfs/dbraw/zinc/04/34/59/346043459.db2.gz NZBXVFKDSGBKPQ-UHFFFAOYSA-N 0 0 193.275 1.609 10 30 ADEERN O=CCOc1ccc2c(c1)CCCO2 307443650 346043505 /nfs/dbraw/zinc/04/35/05/346043505.db2.gz OIXHEZYLKQPOAL-UHFFFAOYSA-N 0 0 192.214 1.589 10 30 ADEERN C#C[C@@](C)(CC)Nc1ncns1 307443460 346043588 /nfs/dbraw/zinc/04/35/88/346043588.db2.gz ODAMASSXTGTWIL-QMMMGPOBSA-N 0 0 181.264 1.752 10 30 ADEERN C#C[C@](C)(CC)Nc1ncns1 307443452 346043607 /nfs/dbraw/zinc/04/36/07/346043607.db2.gz ODAMASSXTGTWIL-MRVPVSSYSA-N 0 0 181.264 1.752 10 30 ADEERN N#Cc1nccc(C(F)(F)F)c1N 307443792 346043782 /nfs/dbraw/zinc/04/37/82/346043782.db2.gz CLHCXQSMGOKSFY-UHFFFAOYSA-N 0 0 187.124 1.554 10 30 ADEERN N#Cc1cc(N)c(C(F)(F)F)cn1 307443875 346044121 /nfs/dbraw/zinc/04/41/21/346044121.db2.gz CJRZIPQEVWWMRC-UHFFFAOYSA-N 0 0 187.124 1.554 10 30 ADEERN CC#CCNC(=O)[C@]1(C)CCCS1 307445277 346044406 /nfs/dbraw/zinc/04/44/06/346044406.db2.gz CJTIKNVPYIAOEJ-JTQLQIEISA-N 0 0 197.303 1.412 10 30 ADEERN CO[C@H]1C[C@@]2(CO2)C12CCC2 307445290 346044436 /nfs/dbraw/zinc/04/44/36/346044436.db2.gz VJSXXJCSUSOBFA-IONNQARKSA-N 0 0 154.209 1.344 10 30 ADEERN Cc1cc(C)c(C(=O)NO)c(=S)[nH]1 307445231 346044438 /nfs/dbraw/zinc/04/44/38/346044438.db2.gz OYVBANRGLCDUAP-UHFFFAOYSA-N 0 0 198.247 1.480 10 30 ADEERN C#Cc1cccc(N(C)C(N)=O)c1 307445165 346044474 /nfs/dbraw/zinc/04/44/74/346044474.db2.gz OXKCSLQGILFRPA-UHFFFAOYSA-N 0 0 174.203 1.183 10 30 ADEERN CO[C@@H]1C[C@]2(CO2)C12CCC2 307445288 346044521 /nfs/dbraw/zinc/04/45/21/346044521.db2.gz VJSXXJCSUSOBFA-APPZFPTMSA-N 0 0 154.209 1.344 10 30 ADEERN CC#CCNC(=O)[C@@]1(C)CCCS1 307445279 346044576 /nfs/dbraw/zinc/04/45/76/346044576.db2.gz CJTIKNVPYIAOEJ-SNVBAGLBSA-N 0 0 197.303 1.412 10 30 ADEERN C#CCN(C)c1ccc(C)c(N)c1 307445280 346044586 /nfs/dbraw/zinc/04/45/86/346044586.db2.gz VIWRQPUSRQQYRH-UHFFFAOYSA-N 0 0 174.247 1.647 10 30 ADEERN CO[C@H]1C[C@]2(CO2)C12CCC2 307445289 346044588 /nfs/dbraw/zinc/04/45/88/346044588.db2.gz VJSXXJCSUSOBFA-CBAPKCEASA-N 0 0 154.209 1.344 10 30 ADEERN CO[C@@H]1C[C@@]2(CO2)C12CCC2 307445291 346044608 /nfs/dbraw/zinc/04/46/08/346044608.db2.gz VJSXXJCSUSOBFA-VXNVDRBHSA-N 0 0 154.209 1.344 10 30 ADEERN N#Cc1cncc(F)c1[N+](=O)[O-] 307446037 346045139 /nfs/dbraw/zinc/04/51/39/346045139.db2.gz GSBHYUHMKQEBJO-UHFFFAOYSA-N 0 0 167.099 1.001 10 30 ADEERN C[C@@H]1C[C@H]1Nc1cc(C#N)ncn1 307446290 346045371 /nfs/dbraw/zinc/04/53/71/346045371.db2.gz CXDBRDUCBOBCHI-HTRCEHHLSA-N 0 0 174.207 1.169 10 30 ADEERN C=C[C@@H](C)NC(=O)C(=C)Cl 307446584 346045389 /nfs/dbraw/zinc/04/53/89/346045389.db2.gz HKYCIELYXMLCLY-RXMQYKEDSA-N 0 0 159.616 1.430 10 30 ADEERN C[C@H]1C[C@H]1Nc1cc(C#N)ncn1 307446291 346045394 /nfs/dbraw/zinc/04/53/94/346045394.db2.gz CXDBRDUCBOBCHI-POYBYMJQSA-N 0 0 174.207 1.169 10 30 ADEERN CCn1ncc(C2=CCCC2=O)c1C 307446805 346045432 /nfs/dbraw/zinc/04/54/32/346045432.db2.gz HWKGEWSVQURLMY-UHFFFAOYSA-N 0 0 190.246 1.958 10 30 ADEERN C=C[C@H](C)NC(=O)C(=C)Cl 307446585 346045460 /nfs/dbraw/zinc/04/54/60/346045460.db2.gz HKYCIELYXMLCLY-YFKPBYRVSA-N 0 0 159.616 1.430 10 30 ADEERN C[C@H]1C[C@@H]1Nc1cc(C#N)ncn1 307446293 346045506 /nfs/dbraw/zinc/04/55/06/346045506.db2.gz CXDBRDUCBOBCHI-XPUUQOCRSA-N 0 0 174.207 1.169 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1cc(C#N)ncn1 307446292 346045750 /nfs/dbraw/zinc/04/57/50/346045750.db2.gz CXDBRDUCBOBCHI-SVRRBLITSA-N 0 0 174.207 1.169 10 30 ADEERN CC1CC(C=O)(OC(C)C)C1 307447639 346045991 /nfs/dbraw/zinc/04/59/91/346045991.db2.gz YBZSMIAZRFMKAJ-UHFFFAOYSA-N 0 0 156.225 1.779 10 30 ADEERN COc1cc(F)ncc1CC#N 307447988 346046388 /nfs/dbraw/zinc/04/63/88/346046388.db2.gz KRQHUXFRZNRHFZ-UHFFFAOYSA-N 0 0 166.155 1.295 10 30 ADEERN N#Cc1ccc(NCCF)cc1N 307448687 346046559 /nfs/dbraw/zinc/04/65/59/346046559.db2.gz MECAUBSUISVBHS-UHFFFAOYSA-N 0 0 179.198 1.522 10 30 ADEERN C#CCOc1ccc(C)cn1 307449299 346047063 /nfs/dbraw/zinc/04/70/63/346047063.db2.gz MQBRMGIXYWBFGX-UHFFFAOYSA-N 0 0 147.177 1.402 10 30 ADEERN CC(C)(C#N)c1nc(CCO)cs1 307449816 346047629 /nfs/dbraw/zinc/04/76/29/346047629.db2.gz NCDHRZJLVXODNS-UHFFFAOYSA-N 0 0 196.275 1.479 10 30 ADEERN N#CC1(NCC2CCOCC2)CCC1 307450347 346047812 /nfs/dbraw/zinc/04/78/12/346047812.db2.gz RONQULSSCUSJAU-UHFFFAOYSA-N 0 0 194.278 1.449 10 30 ADEERN N#CC[C@@H]1CC[C@]2(CCOC2)O1 307451574 346048084 /nfs/dbraw/zinc/04/80/84/346048084.db2.gz QSZLNINOHGXIFZ-DTWKUNHWSA-N 0 0 167.208 1.238 10 30 ADEERN N#CC[C@H]1CC[C@@]2(CCOC2)O1 307451573 346048136 /nfs/dbraw/zinc/04/81/36/346048136.db2.gz QSZLNINOHGXIFZ-BDAKNGLRSA-N 0 0 167.208 1.238 10 30 ADEERN CSC1([C@H](O)C2(C#N)CC2)CC1 307451414 346048201 /nfs/dbraw/zinc/04/82/01/346048201.db2.gz RYWGZHXXDAWOGO-SSDOTTSWSA-N 0 0 183.276 1.547 10 30 ADEERN CSC1([C@@H](O)C2(C#N)CC2)CC1 307451415 346048285 /nfs/dbraw/zinc/04/82/85/346048285.db2.gz RYWGZHXXDAWOGO-ZETCQYMHSA-N 0 0 183.276 1.547 10 30 ADEERN N#CC[C@H]1CC[C@]2(CCOC2)O1 307451576 346048315 /nfs/dbraw/zinc/04/83/15/346048315.db2.gz QSZLNINOHGXIFZ-RKDXNWHRSA-N 0 0 167.208 1.238 10 30 ADEERN N#CC[C@@H]1CC[C@@]2(CCOC2)O1 307451575 346048335 /nfs/dbraw/zinc/04/83/35/346048335.db2.gz QSZLNINOHGXIFZ-IUCAKERBSA-N 0 0 167.208 1.238 10 30 ADEERN O/N=C/c1ccnc2ncccc12 307452292 346048774 /nfs/dbraw/zinc/04/87/74/346048774.db2.gz UWDJNVCENYPYBR-WUXMJOGZSA-N 0 0 173.175 1.438 10 30 ADEERN N#Cc1c(F)cncc1[N+](=O)[O-] 307451807 346048854 /nfs/dbraw/zinc/04/88/54/346048854.db2.gz TYEJZLOCXMTSCX-UHFFFAOYSA-N 0 0 167.099 1.001 10 30 ADEERN Cc1cccc([C@H](N)C#N)c1F 307453346 346049113 /nfs/dbraw/zinc/04/91/13/346049113.db2.gz SBSQJQFIOUTLLH-MRVPVSSYSA-N 0 0 164.183 1.658 10 30 ADEERN COC(=O)c1c(O)ccc(C#N)c1F 307453191 346049139 /nfs/dbraw/zinc/04/91/39/346049139.db2.gz ZWRMGCMMWUTQRY-UHFFFAOYSA-N 0 0 195.149 1.190 10 30 ADEERN Cc1cocc1C[C@H](C)C=O 307453300 346049284 /nfs/dbraw/zinc/04/92/84/346049284.db2.gz UXDYBUCXFRLVCT-ZETCQYMHSA-N 0 0 152.193 1.966 10 30 ADEERN Cc1cocc1C[C@@H](C)C=O 307453298 346049373 /nfs/dbraw/zinc/04/93/73/346049373.db2.gz UXDYBUCXFRLVCT-SSDOTTSWSA-N 0 0 152.193 1.966 10 30 ADEERN Cc1cccc([C@@H](N)C#N)c1F 307453348 346049483 /nfs/dbraw/zinc/04/94/83/346049483.db2.gz SBSQJQFIOUTLLH-QMMMGPOBSA-N 0 0 164.183 1.658 10 30 ADEERN CCc1nc(C#N)cc(=S)[nH]1 307455070 346051008 /nfs/dbraw/zinc/05/10/08/346051008.db2.gz BXEBRJQJFWRPOA-UHFFFAOYSA-N 0 0 165.221 1.199 10 30 ADEERN O=C[C@@H]1CC[C@]2(CCC[C@H]3C[C@H]32)O1 307455420 346051019 /nfs/dbraw/zinc/05/10/19/346051019.db2.gz CULZKBRAXKLFOC-MMWGEVLESA-N 0 0 180.247 1.923 10 30 ADEERN O=C[C@@H]1CC[C@]2(CCC[C@@H]3C[C@@H]32)O1 307455422 346051054 /nfs/dbraw/zinc/05/10/54/346051054.db2.gz CULZKBRAXKLFOC-RCWTZXSCSA-N 0 0 180.247 1.923 10 30 ADEERN Cc1nc(C#N)cc(OCC(F)F)n1 307456590 346051485 /nfs/dbraw/zinc/05/14/85/346051485.db2.gz FUKCUTDAFWBNDJ-UHFFFAOYSA-N 0 0 199.160 1.301 10 30 ADEERN C#C[C@@H](NCC)C(C)(F)F 307458501 346052666 /nfs/dbraw/zinc/05/26/66/346052666.db2.gz CDEKKGSBMZTUOG-ZCFIWIBFSA-N 0 0 147.168 1.253 10 30 ADEERN C#C[C@H](NCC)C(C)(F)F 307458428 346052918 /nfs/dbraw/zinc/05/29/18/346052918.db2.gz CDEKKGSBMZTUOG-LURJTMIESA-N 0 0 147.168 1.253 10 30 ADEERN COc1ccnc(F)c1CC#N 307458489 346052933 /nfs/dbraw/zinc/05/29/33/346052933.db2.gz DCUCCMSDQDGJLO-UHFFFAOYSA-N 0 0 166.155 1.295 10 30 ADEERN C#CCNC(=O)[C@@]1(C)C[C@@H]2C[C@@H]2C1 307460304 346053709 /nfs/dbraw/zinc/05/37/09/346053709.db2.gz DUICFCVMYYTECR-DOFRTFSJSA-N 0 0 177.247 1.172 10 30 ADEERN C=C(C)C[C@]1(C#N)CCCCN1 307460461 346053713 /nfs/dbraw/zinc/05/37/13/346053713.db2.gz HMOGEBBQBYQOID-JTQLQIEISA-N 0 0 164.252 1.988 10 30 ADEERN C=C(C)C[C@@]1(C#N)CCCCN1 307460466 346053740 /nfs/dbraw/zinc/05/37/40/346053740.db2.gz HMOGEBBQBYQOID-SNVBAGLBSA-N 0 0 164.252 1.988 10 30 ADEERN CC#CC(=O)NC(C)(C)C(C)C 307459731 346053816 /nfs/dbraw/zinc/05/38/16/346053816.db2.gz AWVWJASPTFBYRM-UHFFFAOYSA-N 0 0 167.252 1.561 10 30 ADEERN CC#C[C@@](O)(CCC)C1CC1 307461480 346054292 /nfs/dbraw/zinc/05/42/92/346054292.db2.gz HXQXBGAVRRNTOE-JTQLQIEISA-N 0 0 152.237 1.951 10 30 ADEERN Cc1cnc(C)c(NCCC#N)n1 307460966 346054304 /nfs/dbraw/zinc/05/43/04/346054304.db2.gz BDNOEVWKPVCTGU-UHFFFAOYSA-N 0 0 176.223 1.419 10 30 ADEERN CC#C[C@](O)(CCC)C1CC1 307461483 346054489 /nfs/dbraw/zinc/05/44/89/346054489.db2.gz HXQXBGAVRRNTOE-SNVBAGLBSA-N 0 0 152.237 1.951 10 30 ADEERN O/N=C1\CCc2c(O)cccc21 307460871 346054543 /nfs/dbraw/zinc/05/45/43/346054543.db2.gz IQMLTLPOBWCRRE-CSKARUKUSA-N 0 0 163.176 1.517 10 30 ADEERN CCOc1cncc(C2(C#N)CC2)n1 307462136 346055114 /nfs/dbraw/zinc/05/51/14/346055114.db2.gz FVGPGBKYTBHKEA-UHFFFAOYSA-N 0 0 189.218 1.430 10 30 ADEERN C#CCNC(=O)c1csc(C)c1C 307462953 346055593 /nfs/dbraw/zinc/05/55/93/346055593.db2.gz GGGLMGGKQJJDEQ-UHFFFAOYSA-N 0 0 193.271 1.728 10 30 ADEERN Cc1nc(NCCF)ccc1C#N 307462784 346055616 /nfs/dbraw/zinc/05/56/16/346055616.db2.gz BQDWECBGNOTEAW-UHFFFAOYSA-N 0 0 179.198 1.643 10 30 ADEERN N#C[C@@]1(c2nccs2)CCOC1 307464858 346056421 /nfs/dbraw/zinc/05/64/21/346056421.db2.gz IBUPGNBPQRJMFB-QMMMGPOBSA-N 0 0 180.232 1.325 10 30 ADEERN C#CCNc1c(F)cccc1OC 307464630 346056594 /nfs/dbraw/zinc/05/65/94/346056594.db2.gz HEQPGFOPRBCPAF-UHFFFAOYSA-N 0 0 179.194 1.879 10 30 ADEERN O=CCC[C@]1(O)CC[C@H]2C[C@H]21 307464765 346056611 /nfs/dbraw/zinc/05/66/11/346056611.db2.gz HJAOVWQGWXDFCA-YIZRAAEISA-N 0 0 154.209 1.127 10 30 ADEERN N#C[C@]1(c2nccs2)CCOC1 307464857 346056620 /nfs/dbraw/zinc/05/66/20/346056620.db2.gz IBUPGNBPQRJMFB-MRVPVSSYSA-N 0 0 180.232 1.325 10 30 ADEERN O=CCC[C@]1(O)CC[C@@H]2C[C@@H]21 307464764 346056625 /nfs/dbraw/zinc/05/66/25/346056625.db2.gz HJAOVWQGWXDFCA-VGMNWLOBSA-N 0 0 154.209 1.127 10 30 ADEERN CC[C@@H](C#N)C(=O)C1(C)CC1 307467878 346058025 /nfs/dbraw/zinc/05/80/25/346058025.db2.gz LLLHTOVMXWUSRN-ZETCQYMHSA-N 0 0 151.209 1.905 10 30 ADEERN CC[C@](C)(O)C#Cc1cnc(C)n1C 307467338 346058053 /nfs/dbraw/zinc/05/80/53/346058053.db2.gz PNULOFCBXLJXKX-NSHDSACASA-N 0 0 192.262 1.241 10 30 ADEERN CC[C@@]1(C)C[C@H]1NC(=O)CS 307467766 346058153 /nfs/dbraw/zinc/05/81/53/346058153.db2.gz LGLVDNJFGGKBRU-SVRRBLITSA-N 0 0 173.281 1.221 10 30 ADEERN CC[C@]1(C)C[C@H]1NC(=O)CS 307467764 346058220 /nfs/dbraw/zinc/05/82/20/346058220.db2.gz LGLVDNJFGGKBRU-HTRCEHHLSA-N 0 0 173.281 1.221 10 30 ADEERN CC[C@H](C#N)C(=O)C1(C)CC1 307467877 346058354 /nfs/dbraw/zinc/05/83/54/346058354.db2.gz LLLHTOVMXWUSRN-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN CC[C@]1(C)C[C@@H]1NC(=O)CS 307467765 346058361 /nfs/dbraw/zinc/05/83/61/346058361.db2.gz LGLVDNJFGGKBRU-POYBYMJQSA-N 0 0 173.281 1.221 10 30 ADEERN CC[C@@](C)(O)C#Cc1cnc(C)n1C 307467336 346058393 /nfs/dbraw/zinc/05/83/93/346058393.db2.gz PNULOFCBXLJXKX-LLVKDONJSA-N 0 0 192.262 1.241 10 30 ADEERN CC[C@@]1(C)C[C@@H]1NC(=O)CS 307467767 346058405 /nfs/dbraw/zinc/05/84/05/346058405.db2.gz LGLVDNJFGGKBRU-XPUUQOCRSA-N 0 0 173.281 1.221 10 30 ADEERN CC1(C[C@H](O)C=O)CCCC1 307470021 346059310 /nfs/dbraw/zinc/05/93/10/346059310.db2.gz PGBZUHHKSHHDRM-QMMMGPOBSA-N 0 0 156.225 1.517 10 30 ADEERN N#Cc1sc(NO)nc1Cl 307469095 346059528 /nfs/dbraw/zinc/05/95/28/346059528.db2.gz OBZYVNZMYQJLJK-UHFFFAOYSA-N 0 0 175.600 1.469 10 30 ADEERN CC1(C[C@@H](O)C=O)CCCC1 307470020 346059529 /nfs/dbraw/zinc/05/95/29/346059529.db2.gz PGBZUHHKSHHDRM-MRVPVSSYSA-N 0 0 156.225 1.517 10 30 ADEERN C=CC(=O)c1coc(C)n1 307470086 346059533 /nfs/dbraw/zinc/05/95/33/346059533.db2.gz UUINYKMOXMPWCS-UHFFFAOYSA-N 0 0 137.138 1.352 10 30 ADEERN COC(=O)c1c(C)cc(C#N)cc1O 307470486 346059733 /nfs/dbraw/zinc/05/97/33/346059733.db2.gz VOIXIUPQTSGHFB-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN COC(=O)c1ccc(C)c(C)c1C#N 307470953 346059817 /nfs/dbraw/zinc/05/98/17/346059817.db2.gz WIGOIZRCVDBRDV-UHFFFAOYSA-N 0 0 189.214 1.962 10 30 ADEERN N#Cc1cc(N)ccc1NCCF 307470922 346060074 /nfs/dbraw/zinc/06/00/74/346060074.db2.gz WFNQLMFMLWNANR-UHFFFAOYSA-N 0 0 179.198 1.522 10 30 ADEERN C=C(C)[C@@H](O)c1ncc[nH]1 307472698 346060986 /nfs/dbraw/zinc/06/09/86/346060986.db2.gz GBPQECRMHGKBFD-ZCFIWIBFSA-N 0 0 138.170 1.019 10 30 ADEERN C=C(C)[C@H](O)c1ncc[nH]1 307472697 346061095 /nfs/dbraw/zinc/06/10/95/346061095.db2.gz GBPQECRMHGKBFD-LURJTMIESA-N 0 0 138.170 1.019 10 30 ADEERN O=C(CS)N[C@H]1CC12CCCCC2 307473086 346061470 /nfs/dbraw/zinc/06/14/70/346061470.db2.gz GULOJARDFWJWBG-QMMMGPOBSA-N 0 0 199.319 1.755 10 30 ADEERN O=C(CS)N[C@@H]1CC12CCCCC2 307473084 346061734 /nfs/dbraw/zinc/06/17/34/346061734.db2.gz GULOJARDFWJWBG-MRVPVSSYSA-N 0 0 199.319 1.755 10 30 ADEERN N#Cc1ccc(N2CCC2)c(N)c1 307474188 346062087 /nfs/dbraw/zinc/06/20/87/346062087.db2.gz WHOYSAISXONMDC-UHFFFAOYSA-N 0 0 173.219 1.351 10 30 ADEERN Cc1nc(C#N)cc(NCCF)n1 307473994 346062089 /nfs/dbraw/zinc/06/20/89/346062089.db2.gz IQQCDSIEWPZAGS-UHFFFAOYSA-N 0 0 180.186 1.038 10 30 ADEERN CC#CCC(=O)C(C)(C)F 307474136 346062100 /nfs/dbraw/zinc/06/21/00/346062100.db2.gz IZDJHNHBHAPVNL-UHFFFAOYSA-N 0 0 142.173 1.717 10 30 ADEERN CC=CC(=O)Cc1cnsn1 307474331 346062236 /nfs/dbraw/zinc/06/22/36/346062236.db2.gz SIDWBHYPQGNLMU-NSCUHMNNSA-N 0 0 168.221 1.226 10 30 ADEERN N#CCNc1ncnc2sccc12 307473660 346062316 /nfs/dbraw/zinc/06/23/16/346062316.db2.gz RPPBHTCODLIOIU-UHFFFAOYSA-N 0 0 190.231 1.627 10 30 ADEERN CO[C@H](C#N)[C@@H](C)C(C)C 307474667 346062602 /nfs/dbraw/zinc/06/26/02/346062602.db2.gz AHHBBNAMOMVZRD-JGVFFNPUSA-N 0 0 141.214 1.817 10 30 ADEERN CO[C@@H](C#N)[C@H](C)C(C)C 307474668 346062810 /nfs/dbraw/zinc/06/28/10/346062810.db2.gz AHHBBNAMOMVZRD-SFYZADRCSA-N 0 0 141.214 1.817 10 30 ADEERN CO[C@@H](C#N)[C@@H](C)C(C)C 307474669 346062845 /nfs/dbraw/zinc/06/28/45/346062845.db2.gz AHHBBNAMOMVZRD-YUMQZZPRSA-N 0 0 141.214 1.817 10 30 ADEERN CO[C@H](C#N)[C@H](C)C(C)C 307474665 346062856 /nfs/dbraw/zinc/06/28/56/346062856.db2.gz AHHBBNAMOMVZRD-HTQZYQBOSA-N 0 0 141.214 1.817 10 30 ADEERN C[C@@]1(NCC#N)CC=CCC1 307475763 346063326 /nfs/dbraw/zinc/06/33/26/346063326.db2.gz UITIYBUHONWIEJ-SECBINFHSA-N 0 0 150.225 1.598 10 30 ADEERN C[C@]1(NCC#N)CC=CCC1 307475764 346063278 /nfs/dbraw/zinc/06/32/78/346063278.db2.gz UITIYBUHONWIEJ-VIFPVBQESA-N 0 0 150.225 1.598 10 30 ADEERN CC1([C@@H]2CO2)CCCC1 307475485 346063324 /nfs/dbraw/zinc/06/33/24/346063324.db2.gz KHGDYLUVBKHXJM-ZETCQYMHSA-N 0 0 126.199 1.966 10 30 ADEERN CC1([C@H]2CO2)CCCC1 307475484 346063355 /nfs/dbraw/zinc/06/33/55/346063355.db2.gz KHGDYLUVBKHXJM-SSDOTTSWSA-N 0 0 126.199 1.966 10 30 ADEERN C=CC[C@@]1(C#N)CCCOC1 307476138 346063604 /nfs/dbraw/zinc/06/36/04/346063604.db2.gz UMQKHRNLFKPUQK-VIFPVBQESA-N 0 0 151.209 1.883 10 30 ADEERN C=CC[C@]1(C#N)CCCOC1 307476136 346063613 /nfs/dbraw/zinc/06/36/13/346063613.db2.gz UMQKHRNLFKPUQK-SECBINFHSA-N 0 0 151.209 1.883 10 30 ADEERN CC(C)n1ncnc1CC1(C#N)CC1 307476298 346063632 /nfs/dbraw/zinc/06/36/32/346063632.db2.gz ZGHQACBUCCRSRG-UHFFFAOYSA-N 0 0 190.250 1.705 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2[C@@H](C1)C2(C)C 307476166 346063654 /nfs/dbraw/zinc/06/36/54/346063654.db2.gz LDQCZTQIXMODJN-BIIVOSGPSA-N 0 0 199.319 1.419 10 30 ADEERN C[C@@H](S)C(=O)N1C[C@H]2[C@@H](C1)C2(C)C 307476170 346063686 /nfs/dbraw/zinc/06/36/86/346063686.db2.gz LDQCZTQIXMODJN-PRJMDXOYSA-N 0 0 199.319 1.419 10 30 ADEERN C=CCC(=O)c1cn[nH]c1 307477858 346064539 /nfs/dbraw/zinc/06/45/39/346064539.db2.gz DQWLZWKKHOUUOJ-UHFFFAOYSA-N 0 0 136.154 1.169 10 30 ADEERN N#Cc1nccn1CC1=CCCC1 307478535 346065185 /nfs/dbraw/zinc/06/51/85/346065185.db2.gz WILAQEAEZFDRPI-UHFFFAOYSA-N 0 0 173.219 1.865 10 30 ADEERN C#CCCC(=O)Nc1c[nH]nc1C 307480338 346065670 /nfs/dbraw/zinc/06/56/70/346065670.db2.gz JZZXYKNHKDDILI-UHFFFAOYSA-N 0 0 177.207 1.070 10 30 ADEERN CCn1cnc(C2=CC(=O)CC2)c1 307481383 346066243 /nfs/dbraw/zinc/06/62/43/346066243.db2.gz 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307484548 346068481 /nfs/dbraw/zinc/06/84/81/346068481.db2.gz AZRTZTYJRNJFJP-UHFFFAOYSA-N 0 0 183.207 1.250 10 30 ADEERN C[C@H](NCC#N)C(C)(F)F 307596210 346136245 /nfs/dbraw/zinc/13/62/45/346136245.db2.gz LTBPTYXBROBYBS-YFKPBYRVSA-N 0 0 148.156 1.143 10 30 ADEERN C#CCCC[C@@]1(O)CC[C@@H]1C 307486546 346069235 /nfs/dbraw/zinc/06/92/35/346069235.db2.gz JDORNLHUCTUBOF-VHSXEESVSA-N 0 0 152.237 1.951 10 30 ADEERN C#CCCC[C@]1(O)CC[C@@H]1C 307486540 346069302 /nfs/dbraw/zinc/06/93/02/346069302.db2.gz JDORNLHUCTUBOF-UWVGGRQHSA-N 0 0 152.237 1.951 10 30 ADEERN C#CCCC[C@]1(O)CC[C@H]1C 307486552 346069304 /nfs/dbraw/zinc/06/93/04/346069304.db2.gz JDORNLHUCTUBOF-ZJUUUORDSA-N 0 0 152.237 1.951 10 30 ADEERN C#CCCC[C@@]1(O)CC[C@H]1C 307486532 346069344 /nfs/dbraw/zinc/06/93/44/346069344.db2.gz JDORNLHUCTUBOF-NXEZZACHSA-N 0 0 152.237 1.951 10 30 ADEERN C#CC(=O)N[C@@H](C)c1ncc(C)s1 307487147 346069686 /nfs/dbraw/zinc/06/96/86/346069686.db2.gz CHSKWSPZRSOMLR-ZETCQYMHSA-N 0 0 194.259 1.262 10 30 ADEERN C#CCN[C@]1(C#N)CCC[C@@H]2C[C@@H]21 307487589 346069689 /nfs/dbraw/zinc/06/96/89/346069689.db2.gz VVEMXLHUMMJWHK-VWYCJHECSA-N 0 0 174.247 1.292 10 30 ADEERN C#CCN[C@]1(C#N)CCC[C@H]2C[C@H]21 307487586 346069691 /nfs/dbraw/zinc/06/96/91/346069691.db2.gz VVEMXLHUMMJWHK-AXFHLTTASA-N 0 0 174.247 1.292 10 30 ADEERN CO/N=C(/C)c1ccc(O)c(F)c1 307487856 346070071 /nfs/dbraw/zinc/07/00/71/346070071.db2.gz CQZNCSWKYUIWJL-WDZFZDKYSA-N 0 0 183.182 1.902 10 30 ADEERN N#Cc1ccc([N+](=O)[O-])c(F)c1F 307487985 346070178 /nfs/dbraw/zinc/07/01/78/346070178.db2.gz DDLKRJIMXDYNMN-UHFFFAOYSA-N 0 0 184.101 1.745 10 30 ADEERN N/C(CCC1CCC1)=N\O 307488133 346070284 /nfs/dbraw/zinc/07/02/84/346070284.db2.gz CTMGCTAGBHLUHS-UHFFFAOYSA-N 0 0 142.202 1.313 10 30 ADEERN C=CC(=O)c1cn(CC)cn1 307488835 346070527 /nfs/dbraw/zinc/07/05/27/346070527.db2.gz DRXWITSXMADADH-UHFFFAOYSA-N 0 0 150.181 1.272 10 30 ADEERN C[C@@H](CO)C[C@]1(C#N)CCCCN1 307490358 346071046 /nfs/dbraw/zinc/07/10/46/346071046.db2.gz 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/nfs/dbraw/zinc/07/12/52/346071252.db2.gz DUZAJDQZTLQFAQ-UHFFFAOYSA-N 0 0 166.205 1.129 10 30 ADEERN C[C@@H]1CCN(CCS)C(=O)C1 307490225 346071282 /nfs/dbraw/zinc/07/12/82/346071282.db2.gz AKXVLNXTRQJXER-SSDOTTSWSA-N 0 0 173.281 1.175 10 30 ADEERN CN[C@@H](C#N)c1cccc(O)c1Cl 307491118 346071605 /nfs/dbraw/zinc/07/16/05/346071605.db2.gz HGHJYNKEWLKQSF-ZETCQYMHSA-N 0 0 196.637 1.830 10 30 ADEERN C#CC(C)(C)NC(=O)C1(C)CC1 307490997 346071666 /nfs/dbraw/zinc/07/16/66/346071666.db2.gz GGYOSNPTTCWNTR-UHFFFAOYSA-N 0 0 165.236 1.315 10 30 ADEERN CC(C)[C@]1(C#N)CCCC1=O 307491144 346071729 /nfs/dbraw/zinc/07/17/29/346071729.db2.gz GJQCWUBQRQYJMK-SECBINFHSA-N 0 0 151.209 1.905 10 30 ADEERN CC(C)[C@@]1(C#N)CCCC1=O 307491156 346071870 /nfs/dbraw/zinc/07/18/70/346071870.db2.gz GJQCWUBQRQYJMK-VIFPVBQESA-N 0 0 151.209 1.905 10 30 ADEERN C#CCON[C@@H]1C[C@H](C)CC[C@H]1C 307491690 346072173 /nfs/dbraw/zinc/07/21/73/346072173.db2.gz GNLZFSUFQAOCKW-GMTAPVOTSA-N 0 0 181.279 1.966 10 30 ADEERN C[C@@H]1C[C@@H]1CNc1cc(C#N)ncn1 307492501 346072375 /nfs/dbraw/zinc/07/23/75/346072375.db2.gz HKNSRXKFEXOVQD-HTQZYQBOSA-N 0 0 188.234 1.416 10 30 ADEERN C#CCON[C@@H]1C[C@@H](C)CC[C@H]1C 307491693 346072386 /nfs/dbraw/zinc/07/23/86/346072386.db2.gz GNLZFSUFQAOCKW-HBNTYKKESA-N 0 0 181.279 1.966 10 30 ADEERN C[C@H]1C[C@H]1CNc1cc(C#N)ncn1 307492504 346072438 /nfs/dbraw/zinc/07/24/38/346072438.db2.gz HKNSRXKFEXOVQD-YUMQZZPRSA-N 0 0 188.234 1.416 10 30 ADEERN Cc1ncc(C(C#N)C#N)nc1C 307491675 346072447 /nfs/dbraw/zinc/07/24/47/346072447.db2.gz GMEHREDJWKRCIA-UHFFFAOYSA-N 0 0 172.191 1.224 10 30 ADEERN C#CCON[C@@H]1C[C@@H](C)CC[C@@H]1C 307491688 346072451 /nfs/dbraw/zinc/07/24/51/346072451.db2.gz GNLZFSUFQAOCKW-GARJFASQSA-N 0 0 181.279 1.966 10 30 ADEERN C[C@@H]1C[C@H]1CNc1cc(C#N)ncn1 307492503 346072462 /nfs/dbraw/zinc/07/24/62/346072462.db2.gz HKNSRXKFEXOVQD-SFYZADRCSA-N 0 0 188.234 1.416 10 30 ADEERN C[C@H]1C[C@@H]1CNc1cc(C#N)ncn1 307492502 346072482 /nfs/dbraw/zinc/07/24/82/346072482.db2.gz HKNSRXKFEXOVQD-JGVFFNPUSA-N 0 0 188.234 1.416 10 30 ADEERN C#CCON[C@@H]1C[C@H](C)CC[C@@H]1C 307491695 346072495 /nfs/dbraw/zinc/07/24/95/346072495.db2.gz GNLZFSUFQAOCKW-OUAUKWLOSA-N 0 0 181.279 1.966 10 30 ADEERN C#CCC[C@](C)(C#N)C(C)=O 307493926 346073405 /nfs/dbraw/zinc/07/34/05/346073405.db2.gz BNDQIFYUTIKVIT-SECBINFHSA-N 0 0 149.193 1.519 10 30 ADEERN C#CCC[C@@](C)(C#N)C(C)=O 307493935 346073702 /nfs/dbraw/zinc/07/37/02/346073702.db2.gz BNDQIFYUTIKVIT-VIFPVBQESA-N 0 0 149.193 1.519 10 30 ADEERN CN(C)c1ccc(NCC#N)cn1 307495136 346074509 /nfs/dbraw/zinc/07/45/09/346074509.db2.gz FRDOKHKTCVZLEV-UHFFFAOYSA-N 0 0 176.223 1.083 10 30 ADEERN O=C[C@H]1CC[C@H](c2ccco2)O1 307496208 346074933 /nfs/dbraw/zinc/07/49/33/346074933.db2.gz CJSNYVKOXMAMQC-VXNVDRBHSA-N 0 0 166.176 1.699 10 30 ADEERN O=C[C@@H]1CC[C@H](c2ccco2)O1 307496207 346074948 /nfs/dbraw/zinc/07/49/48/346074948.db2.gz CJSNYVKOXMAMQC-IONNQARKSA-N 0 0 166.176 1.699 10 30 ADEERN O=C[C@H]1CC[C@@H](c2ccco2)O1 307496205 346075009 /nfs/dbraw/zinc/07/50/09/346075009.db2.gz CJSNYVKOXMAMQC-APPZFPTMSA-N 0 0 166.176 1.699 10 30 ADEERN O=C[C@@H]1CC[C@@H](c2ccco2)O1 307496206 346075128 /nfs/dbraw/zinc/07/51/28/346075128.db2.gz CJSNYVKOXMAMQC-CBAPKCEASA-N 0 0 166.176 1.699 10 30 ADEERN C=C[C@H](O)C1(OC)CCC1 307497000 346075371 /nfs/dbraw/zinc/07/53/71/346075371.db2.gz CPLSBRYCPRJHND-ZETCQYMHSA-N 0 0 142.198 1.102 10 30 ADEERN N#CCNC[C@H]1CCCCC1(F)F 307500879 346077339 /nfs/dbraw/zinc/07/73/39/346077339.db2.gz HYCQQLMYSRHSFB-MRVPVSSYSA-N 0 0 188.221 1.925 10 30 ADEERN CCNC=CC(=O)C(C)(C)C 307503733 346078389 /nfs/dbraw/zinc/07/83/89/346078389.db2.gz XOIXFUALSQOKID-VOTSOKGWSA-N 0 0 155.241 1.725 10 30 ADEERN C[C@]1(c2cnccn2)CC[C@H](C=O)O1 307505428 346079417 /nfs/dbraw/zinc/07/94/17/346079417.db2.gz ZRPNWSPBQRDKOB-PSASIEDQSA-N 0 0 192.218 1.070 10 30 ADEERN C[C@]1(c2cnccn2)CC[C@@H](C=O)O1 307505430 346079473 /nfs/dbraw/zinc/07/94/73/346079473.db2.gz ZRPNWSPBQRDKOB-WCBMZHEXSA-N 0 0 192.218 1.070 10 30 ADEERN C[C@@]1(c2cnccn2)CC[C@H](C=O)O1 307505429 346079563 /nfs/dbraw/zinc/07/95/63/346079563.db2.gz ZRPNWSPBQRDKOB-SCZZXKLOSA-N 0 0 192.218 1.070 10 30 ADEERN CC#CCNC(=O)/C=C/CC 307505184 346079574 /nfs/dbraw/zinc/07/95/74/346079574.db2.gz PZVIZFWZYPJUPL-FNORWQNLSA-N 0 0 151.209 1.092 10 30 ADEERN Cc1cc([N+](=O)[O-])cc(F)c1C#N 307506346 346079823 /nfs/dbraw/zinc/07/98/23/346079823.db2.gz QRSOJIPZBKWUSD-UHFFFAOYSA-N 0 0 180.138 1.914 10 30 ADEERN N#Cc1cc(F)cc(C=O)c1F 307506370 346079834 /nfs/dbraw/zinc/07/98/34/346079834.db2.gz LRRYLGJAIGPUPG-UHFFFAOYSA-N 0 0 167.114 1.649 10 30 ADEERN C#C[C@](C)(CC)Nc1cnnn1C 307506451 346079948 /nfs/dbraw/zinc/07/99/48/346079948.db2.gz YEQYSCDJRIVNAO-SECBINFHSA-N 0 0 178.239 1.029 10 30 ADEERN C#C[C@@](C)(CC)Nc1cnnn1C 307506452 346080129 /nfs/dbraw/zinc/08/01/29/346080129.db2.gz YEQYSCDJRIVNAO-VIFPVBQESA-N 0 0 178.239 1.029 10 30 ADEERN C=C(Cl)CNc1ccc(C#N)nn1 307506754 346080455 /nfs/dbraw/zinc/08/04/55/346080455.db2.gz YORRWAWALQAQGV-UHFFFAOYSA-N 0 0 194.625 1.513 10 30 ADEERN C#CCOc1cc(F)c(C)cc1N 307508152 346081244 /nfs/dbraw/zinc/08/12/44/346081244.db2.gz ANQHHDLLQOERSL-UHFFFAOYSA-N 0 0 179.194 1.728 10 30 ADEERN O=C1CCC=C1Cc1cccnc1 307508679 346081295 /nfs/dbraw/zinc/08/12/95/346081295.db2.gz ARHLRFATRHFKQK-UHFFFAOYSA-N 0 0 173.215 1.913 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@H]1CC12CCC2 307508353 346081388 /nfs/dbraw/zinc/08/13/88/346081388.db2.gz AJJJBONODGGTTP-RKDXNWHRSA-N 0 0 177.247 1.315 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@@H]1CC12CCC2 307508350 346081452 /nfs/dbraw/zinc/08/14/52/346081452.db2.gz AJJJBONODGGTTP-BDAKNGLRSA-N 0 0 177.247 1.315 10 30 ADEERN C#C[C@H](C)NC(=O)[C@@H]1CC12CCC2 307508352 346081497 /nfs/dbraw/zinc/08/14/97/346081497.db2.gz AJJJBONODGGTTP-IUCAKERBSA-N 0 0 177.247 1.315 10 30 ADEERN C#C[C@H](C)NC(=O)[C@H]1CC12CCC2 307508351 346081553 /nfs/dbraw/zinc/08/15/53/346081553.db2.gz AJJJBONODGGTTP-DTWKUNHWSA-N 0 0 177.247 1.315 10 30 ADEERN CCO/N=C/c1ccc[nH]1 307508832 346081569 /nfs/dbraw/zinc/08/15/69/346081569.db2.gz JMGUNHIOLIGBSK-RMKNXTFCSA-N 0 0 138.170 1.385 10 30 ADEERN C#C[C@H](NN)c1sccc1F 307509484 346081739 /nfs/dbraw/zinc/08/17/39/346081739.db2.gz JSADUAYWTXHTSD-LURJTMIESA-N 0 0 170.212 1.025 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 307509037 346081926 /nfs/dbraw/zinc/08/19/26/346081926.db2.gz SGWJKDVHKPVTNU-DOLQZWNJSA-N 0 0 192.262 1.451 10 30 ADEERN C#C[C@@H](NN)c1sccc1F 307509490 346082006 /nfs/dbraw/zinc/08/20/06/346082006.db2.gz JSADUAYWTXHTSD-ZCFIWIBFSA-N 0 0 170.212 1.025 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 307509040 346082012 /nfs/dbraw/zinc/08/20/12/346082012.db2.gz SGWJKDVHKPVTNU-QEYWKRMJSA-N 0 0 192.262 1.451 10 30 ADEERN C=CC(=O)C1CC(F)(F)C1 307510796 346082395 /nfs/dbraw/zinc/08/23/95/346082395.db2.gz BUSHSPLEKRLCNY-UHFFFAOYSA-N 0 0 146.136 1.787 10 30 ADEERN Cc1nnsc1[C@@H]1CC[C@H](C=O)O1 307510341 346082436 /nfs/dbraw/zinc/08/24/36/346082436.db2.gz BNNAHMQSUUEYBJ-RQJHMYQMSA-N 0 0 198.247 1.266 10 30 ADEERN Cc1nnsc1[C@H]1CC[C@@H](C=O)O1 307510335 346082497 /nfs/dbraw/zinc/08/24/97/346082497.db2.gz BNNAHMQSUUEYBJ-NKWVEPMBSA-N 0 0 198.247 1.266 10 30 ADEERN CC[C@H](C)Oc1ncncc1C#N 307510340 346082506 /nfs/dbraw/zinc/08/25/06/346082506.db2.gz CNSQMAKLUYGYPT-ZETCQYMHSA-N 0 0 177.207 1.526 10 30 ADEERN Cc1nnsc1[C@H]1CC[C@H](C=O)O1 307510338 346082514 /nfs/dbraw/zinc/08/25/14/346082514.db2.gz BNNAHMQSUUEYBJ-RNFRBKRXSA-N 0 0 198.247 1.266 10 30 ADEERN Cc1nnsc1[C@@H]1CC[C@@H](C=O)O1 307510332 346082532 /nfs/dbraw/zinc/08/25/32/346082532.db2.gz BNNAHMQSUUEYBJ-BQBZGAKWSA-N 0 0 198.247 1.266 10 30 ADEERN CC[C@@H](C)Oc1ncncc1C#N 307510337 346082638 /nfs/dbraw/zinc/08/26/38/346082638.db2.gz CNSQMAKLUYGYPT-SSDOTTSWSA-N 0 0 177.207 1.526 10 30 ADEERN C[C@@H](S)C(=O)N1CC(C)(C)C1 307512497 346083469 /nfs/dbraw/zinc/08/34/69/346083469.db2.gz DYPLTWXNTSFGJJ-ZCFIWIBFSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@H](S)C(=O)N1CC(C)(C)C1 307512496 346083509 /nfs/dbraw/zinc/08/35/09/346083509.db2.gz DYPLTWXNTSFGJJ-LURJTMIESA-N 0 0 173.281 1.173 10 30 ADEERN CC1(C)CC(O)(CCC=O)C1 307512729 346084106 /nfs/dbraw/zinc/08/41/06/346084106.db2.gz YFTXYTLVBDNMFN-UHFFFAOYSA-N 0 0 156.225 1.517 10 30 ADEERN C#CCONC1[C@H](C)CCC[C@H]1C 307514093 346084532 /nfs/dbraw/zinc/08/45/32/346084532.db2.gz GEQXSFMHDQFCLF-NXEZZACHSA-N 0 0 181.279 1.966 10 30 ADEERN CSC1([C@@H](O)C2(C#N)CCC2)CC1 307513945 346084501 /nfs/dbraw/zinc/08/45/01/346084501.db2.gz FYTCSNLVGNMDQG-QMMMGPOBSA-N 0 0 197.303 1.937 10 30 ADEERN CSC1([C@H](O)C2(C#N)CCC2)CC1 307513939 346084521 /nfs/dbraw/zinc/08/45/21/346084521.db2.gz FYTCSNLVGNMDQG-MRVPVSSYSA-N 0 0 197.303 1.937 10 30 ADEERN C=CCSCCC1(O)CC1 307514367 346084592 /nfs/dbraw/zinc/08/45/92/346084592.db2.gz MDGCQCRBNYYYMH-UHFFFAOYSA-N 0 0 158.266 1.821 10 30 ADEERN C#CCONC1[C@@H](C)CCC[C@@H]1C 307514098 346084726 /nfs/dbraw/zinc/08/47/26/346084726.db2.gz GEQXSFMHDQFCLF-UWVGGRQHSA-N 0 0 181.279 1.966 10 30 ADEERN C#CC(=O)N(C)c1ccc(C)cc1 307514630 346085140 /nfs/dbraw/zinc/08/51/40/346085140.db2.gz DEYPRHVHUWMUHC-UHFFFAOYSA-N 0 0 173.215 1.591 10 30 ADEERN C[C@@H](C/C(N)=N/O)C1CCC1 307515402 346085499 /nfs/dbraw/zinc/08/54/99/346085499.db2.gz GVPBMWOKANOONI-LURJTMIESA-N 0 0 156.229 1.559 10 30 ADEERN C[C@H](C/C(N)=N/O)C1CCC1 307515407 346085624 /nfs/dbraw/zinc/08/56/24/346085624.db2.gz GVPBMWOKANOONI-ZCFIWIBFSA-N 0 0 156.229 1.559 10 30 ADEERN CCN[C@]1(C#N)C[C@H](C)O[C@H]1C 307515969 346086110 /nfs/dbraw/zinc/08/61/10/346086110.db2.gz UYRNZZRQJWDESD-CIUDSAMLSA-N 0 0 168.240 1.056 10 30 ADEERN CCN[C@]1(C#N)C[C@@H](C)O[C@H]1C 307515989 346086260 /nfs/dbraw/zinc/08/62/60/346086260.db2.gz UYRNZZRQJWDESD-VGMNWLOBSA-N 0 0 168.240 1.056 10 30 ADEERN CCN[C@]1(C#N)C[C@H](C)O[C@@H]1C 307515994 346086289 /nfs/dbraw/zinc/08/62/89/346086289.db2.gz UYRNZZRQJWDESD-YIZRAAEISA-N 0 0 168.240 1.056 10 30 ADEERN CCN[C@]1(C#N)C[C@@H](C)O[C@@H]1C 307515980 346086303 /nfs/dbraw/zinc/08/63/03/346086303.db2.gz UYRNZZRQJWDESD-HLTSFMKQSA-N 0 0 168.240 1.056 10 30 ADEERN Cc1cc(O)cc(C#N)c1C 307516603 346086329 /nfs/dbraw/zinc/08/63/29/346086329.db2.gz SUHFPHJAHPHKCW-UHFFFAOYSA-N 0 0 147.177 1.881 10 30 ADEERN N#CCN[C@H]1Cc2ccccc21 307516308 346086362 /nfs/dbraw/zinc/08/63/62/346086362.db2.gz GFHFJZPIVNDDQJ-JTQLQIEISA-N 0 0 158.204 1.397 10 30 ADEERN N#CCC1(Cn2cc(C#N)cn2)CC1 307517043 346086814 /nfs/dbraw/zinc/08/68/14/346086814.db2.gz INVFARUDYSWCMT-UHFFFAOYSA-N 0 0 186.218 1.449 10 30 ADEERN C#CCONC1CCCCCC1 307517094 346086873 /nfs/dbraw/zinc/08/68/73/346086873.db2.gz WPCBPWKPZUCEJD-UHFFFAOYSA-N 0 0 167.252 1.864 10 30 ADEERN N#CCNc1cccc(CO)c1 307518105 346087159 /nfs/dbraw/zinc/08/71/59/346087159.db2.gz YAEVTUANSNWAOC-UHFFFAOYSA-N 0 0 162.192 1.114 10 30 ADEERN CC(C)(O)CNc1ccncc1C#N 307517911 346087307 /nfs/dbraw/zinc/08/73/07/346087307.db2.gz JYMZZOPTHBZLCA-UHFFFAOYSA-N 0 0 191.234 1.136 10 30 ADEERN CCn1ncnc1CC1(C#N)CC1 307517798 346087389 /nfs/dbraw/zinc/08/73/89/346087389.db2.gz JQNHPFAEBMDBDL-UHFFFAOYSA-N 0 0 176.223 1.144 10 30 ADEERN CC[C@H](C)[C@]1(C=O)CCOC1 307569544 346118633 /nfs/dbraw/zinc/11/86/33/346118633.db2.gz WGHDOOPJSUFZGF-IUCAKERBSA-N 0 0 156.225 1.638 10 30 ADEERN C=C[C@@H](C)Sc1cn[nH]n1 307519120 346087802 /nfs/dbraw/zinc/08/78/02/346087802.db2.gz ZYARPJZZMMEARM-RXMQYKEDSA-N 0 0 155.226 1.471 10 30 ADEERN C#CC(=O)NCC1(F)CCCC1 307518670 346087903 /nfs/dbraw/zinc/08/79/03/346087903.db2.gz LKZVYNUFCNXXKR-UHFFFAOYSA-N 0 0 169.199 1.018 10 30 ADEERN C=C[C@H](C)Sc1cn[nH]n1 307519121 346087908 /nfs/dbraw/zinc/08/79/08/346087908.db2.gz ZYARPJZZMMEARM-YFKPBYRVSA-N 0 0 155.226 1.471 10 30 ADEERN C[C@]1(C=O)CC[C@@H](c2nccs2)O1 307519271 346088228 /nfs/dbraw/zinc/08/82/28/346088228.db2.gz MVWIKOXTBLGJFY-IONNQARKSA-N 0 0 197.259 1.952 10 30 ADEERN C=C[C@H](C)NC(=O)Nc1cocn1 307519600 346088238 /nfs/dbraw/zinc/08/82/38/346088238.db2.gz NSENGAGVJGDLFC-LURJTMIESA-N 0 0 181.195 1.371 10 30 ADEERN C[C@@]1(C=O)CC[C@H](c2nccs2)O1 307519269 346088328 /nfs/dbraw/zinc/08/83/28/346088328.db2.gz MVWIKOXTBLGJFY-APPZFPTMSA-N 0 0 197.259 1.952 10 30 ADEERN C[C@]1(C=O)CC[C@H](c2nccs2)O1 307519272 346088453 /nfs/dbraw/zinc/08/84/53/346088453.db2.gz MVWIKOXTBLGJFY-VXNVDRBHSA-N 0 0 197.259 1.952 10 30 ADEERN N#Cc1cc(F)c(F)c(CO)c1 307519542 346088550 /nfs/dbraw/zinc/08/85/50/346088550.db2.gz WLFGQYAUFDSCQH-UHFFFAOYSA-N 0 0 169.130 1.329 10 30 ADEERN CCNC(Nc1nccs1)=[NH+]C 307520136 346088743 /nfs/dbraw/zinc/08/87/43/346088743.db2.gz PRVANNSAOOKQJR-UHFFFAOYSA-N 0 0 184.268 1.150 10 30 ADEERN CC#CCNc1ncc(SC)cn1 307520277 346088751 /nfs/dbraw/zinc/08/87/51/346088751.db2.gz XOZPJNKOPMAURE-UHFFFAOYSA-N 0 0 193.275 1.634 10 30 ADEERN CO[C@](C)(C=O)[C@H]1CC1(C)C 307575708 346123893 /nfs/dbraw/zinc/12/38/93/346123893.db2.gz KUONQZKFGSZLBU-IONNQARKSA-N 0 0 156.225 1.637 10 30 ADEERN C#CC(=O)N[C@@H](C)c1csc(C)n1 307520140 346088848 /nfs/dbraw/zinc/08/88/48/346088848.db2.gz PSDTXMKESHVYKQ-LURJTMIESA-N 0 0 194.259 1.262 10 30 ADEERN C[C@@H]1C[C@@H](C)C[NH+](C(C)(C)C=O)C1 307520540 346088978 /nfs/dbraw/zinc/08/89/78/346088978.db2.gz XVPNARYLHKEWFS-NXEZZACHSA-N 0 0 183.295 1.942 10 30 ADEERN C#CC(=O)N[C@H](C)c1csc(C)n1 307520141 346089078 /nfs/dbraw/zinc/08/90/78/346089078.db2.gz PSDTXMKESHVYKQ-ZCFIWIBFSA-N 0 0 194.259 1.262 10 30 ADEERN CC(C)(O)C[C@@]1(C#N)CCCC1=O 307521433 346089594 /nfs/dbraw/zinc/08/95/94/346089594.db2.gz UZRBSDLXDGOATE-SNVBAGLBSA-N 0 0 181.235 1.410 10 30 ADEERN C#CCNc1c(F)cccc1CO 307521644 346089753 /nfs/dbraw/zinc/08/97/53/346089753.db2.gz ZMQAMESOKNJGNF-UHFFFAOYSA-N 0 0 179.194 1.363 10 30 ADEERN CC(C)(O)C[C@]1(C#N)CCCC1=O 307521432 346089773 /nfs/dbraw/zinc/08/97/73/346089773.db2.gz UZRBSDLXDGOATE-JTQLQIEISA-N 0 0 181.235 1.410 10 30 ADEERN CSC1([C@H]2CC(=O)C=CO2)CC1 307521162 346089790 /nfs/dbraw/zinc/08/97/90/346089790.db2.gz UAFUZIXRGVUVQP-MRVPVSSYSA-N 0 0 184.260 1.754 10 30 ADEERN CSC1([C@@H]2CC(=O)C=CO2)CC1 307521200 346089861 /nfs/dbraw/zinc/08/98/61/346089861.db2.gz UAFUZIXRGVUVQP-QMMMGPOBSA-N 0 0 184.260 1.754 10 30 ADEERN CC#CCNC(=O)C(F)=C(C)C 307522955 346090569 /nfs/dbraw/zinc/09/05/69/346090569.db2.gz PYOFYGZDMNQKSM-UHFFFAOYSA-N 0 0 169.199 1.389 10 30 ADEERN CNC1(C#N)CC(C)(C)C1 307524053 346090950 /nfs/dbraw/zinc/09/09/50/346090950.db2.gz DMAOSZISZHGLHL-UHFFFAOYSA-N 0 0 138.214 1.288 10 30 ADEERN C=CCNc1cnc(Cl)cn1 307523972 346090964 /nfs/dbraw/zinc/09/09/64/346090964.db2.gz AWLFLQRLWGEZJY-UHFFFAOYSA-N 0 0 169.615 1.728 10 30 ADEERN N#C[C@]1(Cc2cccnc2)CCOC1 307525359 346091670 /nfs/dbraw/zinc/09/16/70/346091670.db2.gz CATWZCFLIYXWSJ-LLVKDONJSA-N 0 0 188.230 1.554 10 30 ADEERN COc1cc(F)c(OC)c(CC#N)c1 307525772 346092273 /nfs/dbraw/zinc/09/22/73/346092273.db2.gz IDTMDVJYDBCAHH-UHFFFAOYSA-N 0 0 195.193 1.909 10 30 ADEERN CC(C)(C#N)Cc1ncccn1 307526240 346092286 /nfs/dbraw/zinc/09/22/86/346092286.db2.gz JPPNZZBXVWPOFC-UHFFFAOYSA-N 0 0 161.208 1.569 10 30 ADEERN C[C@]1(C=O)CC[C@@H]([C@H]2CCCOC2)O1 307527503 346092551 /nfs/dbraw/zinc/09/25/51/346092551.db2.gz KLJMJBPLDSXKPL-GARJFASQSA-N 0 0 198.262 1.550 10 30 ADEERN C[C@]1(C=O)CC[C@H]([C@@H]2CCCOC2)O1 307527508 346092564 /nfs/dbraw/zinc/09/25/64/346092564.db2.gz KLJMJBPLDSXKPL-GMTAPVOTSA-N 0 0 198.262 1.550 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)C(F)(F)F 307603842 346141220 /nfs/dbraw/zinc/14/12/20/346141220.db2.gz URCSRPSINVRRKB-WHFBIAKZSA-N 0 0 166.146 1.439 10 30 ADEERN C[C@]1(C=O)CC[C@@H]([C@@H]2CCCOC2)O1 307527519 346092674 /nfs/dbraw/zinc/09/26/74/346092674.db2.gz KLJMJBPLDSXKPL-OUAUKWLOSA-N 0 0 198.262 1.550 10 30 ADEERN CC#CCNC(=O)C1=CCCSC1 307527442 346092756 /nfs/dbraw/zinc/09/27/56/346092756.db2.gz SDSYSQXVSSRVOU-UHFFFAOYSA-N 0 0 195.287 1.189 10 30 ADEERN C[C@]1(C=O)CC[C@H]([C@H]2CCCOC2)O1 307527513 346092812 /nfs/dbraw/zinc/09/28/12/346092812.db2.gz KLJMJBPLDSXKPL-HBNTYKKESA-N 0 0 198.262 1.550 10 30 ADEERN O=C[C@H]1CCC[C@H](c2nccs2)O1 307528094 346093133 /nfs/dbraw/zinc/09/31/33/346093133.db2.gz KSWNKEGKVDUUNS-HTQZYQBOSA-N 0 0 197.259 1.952 10 30 ADEERN CC1CN(Cc2ccc(C#N)o2)C1 307528265 346093173 /nfs/dbraw/zinc/09/31/73/346093173.db2.gz GKQYYFLGTASRRA-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN CC[C@@](C)(OC)[C@H]1CO1 307528121 346093202 /nfs/dbraw/zinc/09/32/02/346093202.db2.gz JZHLFKDIKVVSOE-RNFRBKRXSA-N 0 0 130.187 1.200 10 30 ADEERN O=C[C@H]1CCC[C@@H](c2nccs2)O1 307528099 346093267 /nfs/dbraw/zinc/09/32/67/346093267.db2.gz KSWNKEGKVDUUNS-SFYZADRCSA-N 0 0 197.259 1.952 10 30 ADEERN O=C[C@@H]1CCC[C@H](c2nccs2)O1 307528096 346093274 /nfs/dbraw/zinc/09/32/74/346093274.db2.gz KSWNKEGKVDUUNS-JGVFFNPUSA-N 0 0 197.259 1.952 10 30 ADEERN CC[C@@](C)(OC)[C@@H]1CO1 307528116 346093327 /nfs/dbraw/zinc/09/33/27/346093327.db2.gz JZHLFKDIKVVSOE-NKWVEPMBSA-N 0 0 130.187 1.200 10 30 ADEERN CC[C@](C)(OC)[C@H]1CO1 307528126 346093396 /nfs/dbraw/zinc/09/33/96/346093396.db2.gz JZHLFKDIKVVSOE-RQJHMYQMSA-N 0 0 130.187 1.200 10 30 ADEERN O=C[C@@H]1CCC[C@@H](c2nccs2)O1 307528102 346093411 /nfs/dbraw/zinc/09/34/11/346093411.db2.gz KSWNKEGKVDUUNS-YUMQZZPRSA-N 0 0 197.259 1.952 10 30 ADEERN 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1.989 10 30 ADEERN C=CCSc1cc(C)nc(N)n1 307614548 346147831 /nfs/dbraw/zinc/14/78/31/346147831.db2.gz NJGUIODVGIGMGP-UHFFFAOYSA-N 0 0 181.264 1.645 10 30 ADEERN Cc1ccc2c(/C=N/N)c[nH]c2c1 307614512 346148129 /nfs/dbraw/zinc/14/81/29/346148129.db2.gz NGMPCDDFESUJSY-AWNIVKPZSA-N 0 0 173.219 1.769 10 30 ADEERN Cc1cc(F)c(N)cc1CC#N 307615059 346148521 /nfs/dbraw/zinc/14/85/21/346148521.db2.gz MAXSDBLLPXKUBV-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN C=C(Cl)C(=O)NC[C@H](C)C#N 307614847 346148542 /nfs/dbraw/zinc/14/85/42/346148542.db2.gz PJCPXPORZBYWTE-RXMQYKEDSA-N 0 0 172.615 1.015 10 30 ADEERN C=C(Cl)C(=O)NC[C@@H](C)C#N 307614848 346148577 /nfs/dbraw/zinc/14/85/77/346148577.db2.gz PJCPXPORZBYWTE-YFKPBYRVSA-N 0 0 172.615 1.015 10 30 ADEERN Cc1ncsc1C(=O)C1=COCC1 307615184 346148583 /nfs/dbraw/zinc/14/85/83/346148583.db2.gz PWXCQHZBHGHOHU-UHFFFAOYSA-N 0 0 195.243 1.938 10 30 ADEERN CO/N=C(/C)c1ccnc(F)c1 307615022 346148691 /nfs/dbraw/zinc/14/86/91/346148691.db2.gz LXSDJEOLKRWWCP-WDZFZDKYSA-N 0 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/nfs/dbraw/zinc/15/06/69/346150669.db2.gz YCYQZRNWQRZIOU-MXWKQRLJSA-N 0 0 196.294 1.524 10 30 ADEERN C[C@H](CC#N)[N@H+](C)[C@H]1CCC[C@]1(C)O 307618172 346150678 /nfs/dbraw/zinc/15/06/78/346150678.db2.gz YCYQZRNWQRZIOU-VWYCJHECSA-N 0 0 196.294 1.524 10 30 ADEERN Cc1cnc([C@@H](O)CC=O)s1 307618179 346150862 /nfs/dbraw/zinc/15/08/62/346150862.db2.gz YEBBDOLBKSMAHX-LURJTMIESA-N 0 0 171.221 1.074 10 30 ADEERN Cc1cnc([C@H](O)CC=O)s1 307618180 346150906 /nfs/dbraw/zinc/15/09/06/346150906.db2.gz YEBBDOLBKSMAHX-ZCFIWIBFSA-N 0 0 171.221 1.074 10 30 ADEERN O=C1C=C(c2ccns2)CC1 307618633 346150972 /nfs/dbraw/zinc/15/09/72/346150972.db2.gz ZFZQMCWWSSIIEO-UHFFFAOYSA-N 0 0 165.217 1.889 10 30 ADEERN C[C@H](CC#N)[N@H+](C)[C@@H]1CCC[C@@]1(C)O 307618169 346151031 /nfs/dbraw/zinc/15/10/31/346151031.db2.gz YCYQZRNWQRZIOU-GMTAPVOTSA-N 0 0 196.294 1.524 10 30 ADEERN O=C[C@@H](O)c1cc(F)cc(F)c1F 307619097 346151373 /nfs/dbraw/zinc/15/13/73/346151373.db2.gz WCPLICXKZRJKTD-SSDOTTSWSA-N 0 0 190.120 1.336 10 30 ADEERN CC(=O)/C(C)=C/c1nccn1C 307619348 346151413 /nfs/dbraw/zinc/15/14/13/346151413.db2.gz XGJQZKVYWOVTSE-VOTSOKGWSA-N 0 0 164.208 1.412 10 30 ADEERN O=C[C@H](O)c1cc(F)cc(F)c1F 307619098 346151510 /nfs/dbraw/zinc/15/15/10/346151510.db2.gz WCPLICXKZRJKTD-ZETCQYMHSA-N 0 0 190.120 1.336 10 30 ADEERN C[C@H](N[C@H](C)C#N)C(C)(F)F 307619834 346151648 /nfs/dbraw/zinc/15/16/48/346151648.db2.gz ZJLKKGYLFOHMLY-RITPCOANSA-N 0 0 162.183 1.532 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)C(C)(F)F 307619835 346151774 /nfs/dbraw/zinc/15/17/74/346151774.db2.gz ZJLKKGYLFOHMLY-WDSKDSINSA-N 0 0 162.183 1.532 10 30 ADEERN Cc1csc(C(=NN)NC(C)C)c1 307620104 346151879 /nfs/dbraw/zinc/15/18/79/346151879.db2.gz FHBPSYTYGMKSRD-UHFFFAOYSA-N 0 0 197.307 1.675 10 30 ADEERN C[C@@H](C#N)N[C@H](C)C(C)(F)F 307619832 346151907 /nfs/dbraw/zinc/15/19/07/346151907.db2.gz ZJLKKGYLFOHMLY-NTSWFWBYSA-N 0 0 162.183 1.532 10 30 ADEERN C[C@H](C#N)N[C@H](C)C(C)(F)F 307619833 346152014 /nfs/dbraw/zinc/15/20/14/346152014.db2.gz 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/nfs/dbraw/zinc/15/35/18/346153518.db2.gz HNWAYKUECCWWGM-UHFFFAOYSA-N 0 0 168.587 1.065 10 30 ADEERN C#C[C@@H](C)Nc1ncc(SC)cn1 307623261 346153611 /nfs/dbraw/zinc/15/36/11/346153611.db2.gz HPOCYKDSRDHBLY-SSDOTTSWSA-N 0 0 193.275 1.632 10 30 ADEERN CC1(C)CC(NC(=O)C(C)(C)C#N)C1 307623447 346153690 /nfs/dbraw/zinc/15/36/90/346153690.db2.gz DRHWTCHVIPDAOD-UHFFFAOYSA-N 0 0 194.278 1.841 10 30 ADEERN C#C[C@H](C)Nc1ncc(SC)cn1 307623267 346153738 /nfs/dbraw/zinc/15/37/38/346153738.db2.gz HPOCYKDSRDHBLY-ZETCQYMHSA-N 0 0 193.275 1.632 10 30 ADEERN C#CCON=c1cnc(Cl)c[nH]1 307624588 346154373 /nfs/dbraw/zinc/15/43/73/346154373.db2.gz NTWBAVQECICFFT-UHFFFAOYSA-N 0 0 183.598 1.107 10 30 ADEERN C[C@@H]1CC[C@H]1Nc1ncncc1C#N 307625448 346154643 /nfs/dbraw/zinc/15/46/43/346154643.db2.gz PLKHGZIRAGIGNB-VXNVDRBHSA-N 0 0 188.234 1.559 10 30 ADEERN C=C=CC(=O)c1ccc(C)c(C)n1 307624675 346154672 /nfs/dbraw/zinc/15/46/72/346154672.db2.gz ODWFUAKCYOZFHD-UHFFFAOYSA-N 0 0 173.215 1.904 10 30 ADEERN C[C@H]1CC[C@@H]1Nc1ncncc1C#N 307625446 346154676 /nfs/dbraw/zinc/15/46/76/346154676.db2.gz PLKHGZIRAGIGNB-CBAPKCEASA-N 0 0 188.234 1.559 10 30 ADEERN C[C@@H](CO)Nc1ccc(C#N)s1 307625166 346154718 /nfs/dbraw/zinc/15/47/18/346154718.db2.gz SFPVRVLTQUBBFR-LURJTMIESA-N 0 0 182.248 1.412 10 30 ADEERN C[C@@H]1CC[C@@H]1Nc1ncncc1C#N 307625445 346154778 /nfs/dbraw/zinc/15/47/78/346154778.db2.gz PLKHGZIRAGIGNB-APPZFPTMSA-N 0 0 188.234 1.559 10 30 ADEERN C[C@H](CO)Nc1ccc(C#N)s1 307625169 346154817 /nfs/dbraw/zinc/15/48/17/346154817.db2.gz SFPVRVLTQUBBFR-ZCFIWIBFSA-N 0 0 182.248 1.412 10 30 ADEERN N#C[C@]1(NC2CC2)CC[C@H]2C[C@H]21 307624897 346154820 /nfs/dbraw/zinc/15/48/20/346154820.db2.gz JCTZTWKHUNONJP-FXBDTBDDSA-N 0 0 162.236 1.431 10 30 ADEERN C[C@H]1CC[C@H]1Nc1ncncc1C#N 307625447 346154847 /nfs/dbraw/zinc/15/48/47/346154847.db2.gz PLKHGZIRAGIGNB-IONNQARKSA-N 0 0 188.234 1.559 10 30 ADEERN N#C[C@]1(NC2CC2)CC[C@@H]2C[C@@H]21 307624896 346154869 /nfs/dbraw/zinc/15/48/69/346154869.db2.gz JCTZTWKHUNONJP-FKTZTGRPSA-N 0 0 162.236 1.431 10 30 ADEERN CC1(C)CC[C@]1(C#N)N1CCOCC1 307626232 346155085 /nfs/dbraw/zinc/15/50/85/346155085.db2.gz KGFWJIJCGOWLCF-LLVKDONJSA-N 0 0 194.278 1.401 10 30 ADEERN CC1(C)CC[C@@]1(C#N)N1CCOCC1 307626233 346155091 /nfs/dbraw/zinc/15/50/91/346155091.db2.gz KGFWJIJCGOWLCF-NSHDSACASA-N 0 0 194.278 1.401 10 30 ADEERN N#CCC1(CNc2cccnn2)CC1 307625681 346155306 /nfs/dbraw/zinc/15/53/06/346155306.db2.gz JQALUKUARRITIA-UHFFFAOYSA-N 0 0 188.234 1.582 10 30 ADEERN CSC1([C@@H](C#N)N(C)C)CCC1 307625749 346155339 /nfs/dbraw/zinc/15/53/39/346155339.db2.gz SSSRBPOTMZCPSO-MRVPVSSYSA-N 0 0 184.308 1.726 10 30 ADEERN N#Cc1c(F)cc(F)cc1CO 307626335 346155360 /nfs/dbraw/zinc/15/53/60/346155360.db2.gz HMLXYEISBIGFIV-UHFFFAOYSA-N 0 0 169.130 1.329 10 30 ADEERN CSC1([C@H](C#N)N(C)C)CCC1 307625750 346155367 /nfs/dbraw/zinc/15/53/67/346155367.db2.gz SSSRBPOTMZCPSO-QMMMGPOBSA-N 0 0 184.308 1.726 10 30 ADEERN C[C@H](C#N)NC(=O)[C@@H](C)C(F)(F)F 307627140 346155773 /nfs/dbraw/zinc/15/57/73/346155773.db2.gz UYGQZRXWIJXRGF-RFZPGFLSSA-N 0 0 194.156 1.213 10 30 ADEERN C[C@@H](C(=O)N[C@H](C)C#N)C(F)(F)F 307627147 346155954 /nfs/dbraw/zinc/15/59/54/346155954.db2.gz UYGQZRXWIJXRGF-UHNVWZDZSA-N 0 0 194.156 1.213 10 30 ADEERN C#CCNc1nnc(C(F)F)s1 307627807 346156440 /nfs/dbraw/zinc/15/64/40/346156440.db2.gz LQLBVBBDCZHBIX-UHFFFAOYSA-N 0 0 189.190 1.521 10 30 ADEERN C#C[C@H](NN(C)C)c1ccccc1 307628388 346156830 /nfs/dbraw/zinc/15/68/30/346156830.db2.gz TYSJUIJJOWBAKD-NSHDSACASA-N 0 0 174.247 1.427 10 30 ADEERN C#C[C@@H](NN(C)C)c1ccccc1 307628387 346156843 /nfs/dbraw/zinc/15/68/43/346156843.db2.gz TYSJUIJJOWBAKD-LLVKDONJSA-N 0 0 174.247 1.427 10 30 ADEERN N#Cc1cnccc1NCC(F)F 307628646 346157136 /nfs/dbraw/zinc/15/71/36/346157136.db2.gz WOFUHMUMVLLKQU-UHFFFAOYSA-N 0 0 183.161 1.630 10 30 ADEERN C#CC(=O)N[C@H]1CC2CCC1CC2 307629930 346157441 /nfs/dbraw/zinc/15/74/41/346157441.db2.gz NNCDCUXCSDRTAY-RTBKNWGFSA-N 0 0 177.247 1.315 10 30 ADEERN O=C(C1=COCC1)c1cncs1 307629943 346157606 /nfs/dbraw/zinc/15/76/06/346157606.db2.gz NPGDRSKGXMIXHY-UHFFFAOYSA-N 0 0 181.216 1.630 10 30 ADEERN C#CC(=O)N[C@@H]1CC2CCC1CC2 307629932 346157665 /nfs/dbraw/zinc/15/76/65/346157665.db2.gz NNCDCUXCSDRTAY-UDNWOFFPSA-N 0 0 177.247 1.315 10 30 ADEERN CN(C(=O)c1ccc(C#N)o1)C1CC1 307629234 346157715 /nfs/dbraw/zinc/15/77/15/346157715.db2.gz VFZALMJLDOEKSA-UHFFFAOYSA-N 0 0 190.202 1.386 10 30 ADEERN N/N=C/c1cc(Cl)c(F)cc1O 307631701 346158720 /nfs/dbraw/zinc/15/87/20/346158720.db2.gz PEDGNBRHKLUAMY-QDEBKDIKSA-N 0 0 188.589 1.477 10 30 ADEERN C#CCCC(=O)NC1CCC1 307631163 346158763 /nfs/dbraw/zinc/15/87/63/346158763.db2.gz ZJDJNXJNDZXEFX-UHFFFAOYSA-N 0 0 151.209 1.069 10 30 ADEERN CC1(C)CN(c2cnc(C#N)cn2)C1 307631417 346158802 /nfs/dbraw/zinc/15/88/02/346158802.db2.gz YAVIMLVYSZRDCY-UHFFFAOYSA-N 0 0 188.234 1.194 10 30 ADEERN O=C(C1=COCC1)c1ccco1 307632455 346159525 /nfs/dbraw/zinc/15/95/25/346159525.db2.gz AYSVGXKNNKEMBW-UHFFFAOYSA-N 0 0 164.160 1.767 10 30 ADEERN CC1(C)OCC[C@@]1(C#N)N1CCCC1 307634264 346159738 /nfs/dbraw/zinc/15/97/38/346159738.db2.gz PJVFDNCWEQLHJL-NSHDSACASA-N 0 0 194.278 1.543 10 30 ADEERN C=C[C@H](O)c1cccc(N)c1 307633436 346159946 /nfs/dbraw/zinc/15/99/46/346159946.db2.gz NXJQRWZTSYJEDO-VIFPVBQESA-N 0 0 149.193 1.488 10 30 ADEERN C=C[C@@H](O)c1cccc(N)c1 307633435 346159949 /nfs/dbraw/zinc/15/99/49/346159949.db2.gz NXJQRWZTSYJEDO-SECBINFHSA-N 0 0 149.193 1.488 10 30 ADEERN CC1(C)OCC[C@]1(C#N)N1CCCC1 307634263 346159988 /nfs/dbraw/zinc/15/99/88/346159988.db2.gz PJVFDNCWEQLHJL-LLVKDONJSA-N 0 0 194.278 1.543 10 30 ADEERN C=CCSCc1ncccn1 307634859 346160263 /nfs/dbraw/zinc/16/02/63/346160263.db2.gz QKBGHLIZJWELJA-UHFFFAOYSA-N 0 0 166.249 1.896 10 30 ADEERN N#C[C@@]1(N)CC2CCC1CC2 307635372 346160313 /nfs/dbraw/zinc/16/03/13/346160313.db2.gz VBPNQHZKLUPDBG-HACHORDNSA-N 0 0 150.225 1.418 10 30 ADEERN C#C[C@](O)(CC)C1CCC1 307634533 346160328 /nfs/dbraw/zinc/16/03/28/346160328.db2.gz SWVYOOQKWXTTJD-VIFPVBQESA-N 0 0 138.210 1.561 10 30 ADEERN C#C[C@@](O)(CC)C1CCC1 307634532 346160439 /nfs/dbraw/zinc/16/04/39/346160439.db2.gz SWVYOOQKWXTTJD-SECBINFHSA-N 0 0 138.210 1.561 10 30 ADEERN C[C@@H]1C[C@@]2(CO2)[C@@H]1C 307635446 346160443 /nfs/dbraw/zinc/16/04/43/346160443.db2.gz VHKASSPYCIFSDZ-FSDSQADBSA-N 0 0 112.172 1.431 10 30 ADEERN N#C[C@]1(N)CC2CCC1CC2 307635371 346160536 /nfs/dbraw/zinc/16/05/36/346160536.db2.gz VBPNQHZKLUPDBG-AMDVSUOASA-N 0 0 150.225 1.418 10 30 ADEERN C[C@H]1[C@H](C)C[C@]12CO2 307635448 346160550 /nfs/dbraw/zinc/16/05/50/346160550.db2.gz VHKASSPYCIFSDZ-VQVTYTSYSA-N 0 0 112.172 1.431 10 30 ADEERN C[C@H]1[C@H](C)C[C@@]12CO2 307635445 346160691 /nfs/dbraw/zinc/16/06/91/346160691.db2.gz VHKASSPYCIFSDZ-DSYKOEDSSA-N 0 0 112.172 1.431 10 30 ADEERN C=CCCS[C@H]1CCNC1=O 307636360 346161157 /nfs/dbraw/zinc/16/11/57/346161157.db2.gz UJWDSORFWXCSFO-ZETCQYMHSA-N 0 0 171.265 1.184 10 30 ADEERN C=CCCS[C@@H]1CCNC1=O 307636359 346161237 /nfs/dbraw/zinc/16/12/37/346161237.db2.gz UJWDSORFWXCSFO-SSDOTTSWSA-N 0 0 171.265 1.184 10 30 ADEERN C=CCCC(=O)N[C@@H]1C[C@H]1C 307637942 346161662 /nfs/dbraw/zinc/16/16/62/346161662.db2.gz XIUZHENVGLIYLX-HTQZYQBOSA-N 0 0 153.225 1.477 10 30 ADEERN C=CCCC(=O)N[C@H]1C[C@H]1C 307637948 346161685 /nfs/dbraw/zinc/16/16/85/346161685.db2.gz XIUZHENVGLIYLX-SFYZADRCSA-N 0 0 153.225 1.477 10 30 ADEERN C=CCCC(=O)N[C@H]1C[C@@H]1C 307637951 346161707 /nfs/dbraw/zinc/16/17/07/346161707.db2.gz XIUZHENVGLIYLX-YUMQZZPRSA-N 0 0 153.225 1.477 10 30 ADEERN C=CCCC(=O)N[C@@H]1C[C@@H]1C 307637945 346161723 /nfs/dbraw/zinc/16/17/23/346161723.db2.gz XIUZHENVGLIYLX-JGVFFNPUSA-N 0 0 153.225 1.477 10 30 ADEERN C/C=C/CNc1nnccc1C#N 307638249 346162208 /nfs/dbraw/zinc/16/22/08/346162208.db2.gz ZUIWAPYAGYIOEF-NSCUHMNNSA-N 0 0 174.207 1.336 10 30 ADEERN C=CCSCc1ncnn1C 307639570 346162778 /nfs/dbraw/zinc/16/27/78/346162778.db2.gz BZYHJQKNRLQZDU-UHFFFAOYSA-N 0 0 169.253 1.234 10 30 ADEERN CC[C@H](S)C(=O)Nc1cncnc1 307642010 346163611 /nfs/dbraw/zinc/16/36/11/346163611.db2.gz JDAFCSMKUJNDFA-ZETCQYMHSA-N 0 0 197.263 1.124 10 30 ADEERN CN(O)C(=O)c1cccc(Cl)n1 307642178 346163674 /nfs/dbraw/zinc/16/36/74/346163674.db2.gz LEHKODBSKWXISS-UHFFFAOYSA-N 0 0 186.598 1.196 10 30 ADEERN CC[C@@H](S)C(=O)Nc1cncnc1 307642006 346163847 /nfs/dbraw/zinc/16/38/47/346163847.db2.gz JDAFCSMKUJNDFA-SSDOTTSWSA-N 0 0 197.263 1.124 10 30 ADEERN CN(O)C(=O)c1cc(Cl)ccn1 307642192 346163905 /nfs/dbraw/zinc/16/39/05/346163905.db2.gz LHDIYYZNYDNPDP-UHFFFAOYSA-N 0 0 186.598 1.196 10 30 ADEERN C#CC(C)(C)NC(=O)[C@@]1(C)C[C@H]1F 307642730 346164203 /nfs/dbraw/zinc/16/42/03/346164203.db2.gz KLQMNSBZEHZXOH-XCBNKYQSSA-N 0 0 183.226 1.263 10 30 ADEERN C=C(C)CNc1ncncc1C#N 307642673 346164210 /nfs/dbraw/zinc/16/42/10/346164210.db2.gz KHNDYSHARVFHPW-UHFFFAOYSA-N 0 0 174.207 1.336 10 30 ADEERN C#CC(C)(C)NC(=O)[C@]1(C)C[C@@H]1F 307642729 346164217 /nfs/dbraw/zinc/16/42/17/346164217.db2.gz KLQMNSBZEHZXOH-OIBJUYFYSA-N 0 0 183.226 1.263 10 30 ADEERN C#CC(C)(C)NC(=O)[C@@]1(C)C[C@@H]1F 307642731 346164233 /nfs/dbraw/zinc/16/42/33/346164233.db2.gz KLQMNSBZEHZXOH-XVKPBYJWSA-N 0 0 183.226 1.263 10 30 ADEERN C#CC(C)(C)NC(=O)[C@]1(C)C[C@H]1F 307642728 346164280 /nfs/dbraw/zinc/16/42/80/346164280.db2.gz KLQMNSBZEHZXOH-GMSGAONNSA-N 0 0 183.226 1.263 10 30 ADEERN COCC#CCSC(C)C 307642490 346164412 /nfs/dbraw/zinc/16/44/12/346164412.db2.gz JVVJLRDRRXUGOZ-UHFFFAOYSA-N 0 0 158.266 1.778 10 30 ADEERN O=CC[C@]1(O)CCC[C@H]2C[C@H]21 307645932 346165118 /nfs/dbraw/zinc/16/51/18/346165118.db2.gz MNOMWENZOSVRPJ-DJLDLDEBSA-N 0 0 154.209 1.127 10 30 ADEERN C=CCN[C@@]1(C#N)CSC[C@@H]1C 307645042 346165145 /nfs/dbraw/zinc/16/51/45/346165145.db2.gz WOLWGQSKNCZBFC-IUCAKERBSA-N 0 0 182.292 1.407 10 30 ADEERN C=CCN[C@@]1(C#N)CSC[C@H]1C 307644958 346165152 /nfs/dbraw/zinc/16/51/52/346165152.db2.gz WOLWGQSKNCZBFC-BDAKNGLRSA-N 0 0 182.292 1.407 10 30 ADEERN C=CCN[C@]1(C#N)CSC[C@@H]1C 307645041 346165266 /nfs/dbraw/zinc/16/52/66/346165266.db2.gz WOLWGQSKNCZBFC-DTWKUNHWSA-N 0 0 182.292 1.407 10 30 ADEERN O=CC[C@]1(O)CCC[C@@H]2C[C@@H]21 307645937 346165291 /nfs/dbraw/zinc/16/52/91/346165291.db2.gz MNOMWENZOSVRPJ-HRDYMLBCSA-N 0 0 154.209 1.127 10 30 ADEERN C=CCN[C@]1(C#N)CSC[C@H]1C 307645043 346165352 /nfs/dbraw/zinc/16/53/52/346165352.db2.gz WOLWGQSKNCZBFC-RKDXNWHRSA-N 0 0 182.292 1.407 10 30 ADEERN C#Cc1nc[nH]c(=O)c1C(C)C 307645056 346165400 /nfs/dbraw/zinc/16/54/00/346165400.db2.gz WQVKIEAHENSZKV-UHFFFAOYSA-N 0 0 162.192 1.287 10 30 ADEERN N#CC[C@H]1CCC2(CCOCC2)O1 307647286 346165711 /nfs/dbraw/zinc/16/57/11/346165711.db2.gz DUPMRTDLSXSCED-SECBINFHSA-N 0 0 181.235 1.628 10 30 ADEERN Cc1ccc([N+](=O)[O-])c(C#N)c1F 307646859 346165766 /nfs/dbraw/zinc/16/57/66/346165766.db2.gz CTRJAILRDJFMKA-UHFFFAOYSA-N 0 0 180.138 1.914 10 30 ADEERN N#CC[C@@H]1CCC2(CCOCC2)O1 307647288 346165861 /nfs/dbraw/zinc/16/58/61/346165861.db2.gz DUPMRTDLSXSCED-VIFPVBQESA-N 0 0 181.235 1.628 10 30 ADEERN Fc1cncc(OCCS)c1 307647958 346166158 /nfs/dbraw/zinc/16/61/58/346166158.db2.gz FTTPBOZLWMMGBV-UHFFFAOYSA-N 0 0 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C#C[C@@H]1COc2ccccc2O1 409432882 346695207 /nfs/dbraw/zinc/69/52/07/346695207.db2.gz PIWJWKQTGJQTAI-MRVPVSSYSA-N 0 0 160.172 1.460 10 30 ADEERN O=CC1(COc2cccnc2)CC1 409433453 346695688 /nfs/dbraw/zinc/69/56/88/346695688.db2.gz RUAFCAMVERKXNT-UHFFFAOYSA-N 0 0 177.203 1.440 10 30 ADEERN CCOC(=O)CCC1(C=O)CC1 409433291 346695725 /nfs/dbraw/zinc/69/57/25/346695725.db2.gz RGRLYJAZDIHZHP-UHFFFAOYSA-N 0 0 170.208 1.309 10 30 ADEERN C#C[C@@H]1COc2ccccc2C1 409434030 346696233 /nfs/dbraw/zinc/69/62/33/346696233.db2.gz VDEPGFOMNZHSKL-VIFPVBQESA-N 0 0 158.200 1.871 10 30 ADEERN C#C[C@H]1COc2ccccc2C1 409434025 346696388 /nfs/dbraw/zinc/69/63/88/346696388.db2.gz VDEPGFOMNZHSKL-SECBINFHSA-N 0 0 158.200 1.871 10 30 ADEERN Cc1ccc(OCC2(C=O)CC2)nc1 409433848 346696445 /nfs/dbraw/zinc/69/64/45/346696445.db2.gz UPLUQHQSFBPUMC-UHFFFAOYSA-N 0 0 191.230 1.748 10 30 ADEERN CC1(C)CN(C2CC2)C(=O)O[C@@H]1C=O 409433818 346696517 /nfs/dbraw/zinc/69/65/17/346696517.db2.gz UFZXYWOJVMUBSB-MRVPVSSYSA-N 0 0 197.234 1.195 10 30 ADEERN CC1(C)CN(C2CC2)C(=O)O[C@H]1C=O 409433819 346696559 /nfs/dbraw/zinc/69/65/59/346696559.db2.gz UFZXYWOJVMUBSB-QMMMGPOBSA-N 0 0 197.234 1.195 10 30 ADEERN CC1(CF)CCN(C(=O)CC#N)CC1 409434045 346696606 /nfs/dbraw/zinc/69/66/06/346696606.db2.gz NYXPQUSHCMXWDS-UHFFFAOYSA-N 0 0 198.241 1.498 10 30 ADEERN C=C[C@@H]1CN(CC)C(=O)O1 409434522 346697263 /nfs/dbraw/zinc/69/72/63/346697263.db2.gz XQAXLFWLNFXYOP-ZCFIWIBFSA-N 0 0 141.170 1.013 10 30 ADEERN O=CC1(COc2ncccc2F)CC1 409434697 346697296 /nfs/dbraw/zinc/69/72/96/346697296.db2.gz ZRRHDVPHSBVDMO-UHFFFAOYSA-N 0 0 195.193 1.579 10 30 ADEERN CCN(C(=O)CC#N)[C@H]1CCSC1 409434767 346697508 /nfs/dbraw/zinc/69/75/08/346697508.db2.gz QMRLIFOXZISHEP-QMMMGPOBSA-N 0 0 198.291 1.254 10 30 ADEERN CCN(C(=O)CC#N)[C@@H]1CCSC1 409434766 346697517 /nfs/dbraw/zinc/69/75/17/346697517.db2.gz QMRLIFOXZISHEP-MRVPVSSYSA-N 0 0 198.291 1.254 10 30 ADEERN C=C[C@H]1CN(CC)C(=O)O1 409434521 346697665 /nfs/dbraw/zinc/69/76/65/346697665.db2.gz XQAXLFWLNFXYOP-LURJTMIESA-N 0 0 141.170 1.013 10 30 ADEERN N#Cc1cc([C@@H]2CCCO2)ncn1 409436554 346699875 /nfs/dbraw/zinc/69/98/75/346699875.db2.gz INDXQNDTDVEFHP-VIFPVBQESA-N 0 0 175.191 1.200 10 30 ADEERN CC[C@@H](C)c1cc(C#N)ncn1 409436692 346699931 /nfs/dbraw/zinc/69/99/31/346699931.db2.gz VWVDQKSWMBFLPK-SSDOTTSWSA-N 0 0 161.208 1.862 10 30 ADEERN CC(C)(C)Cc1cc(C#N)ncn1 409436540 346699977 /nfs/dbraw/zinc/69/99/77/346699977.db2.gz GLRSGLBIWIXWBR-UHFFFAOYSA-N 0 0 175.235 1.937 10 30 ADEERN N#Cc1cc([C@H]2CCCO2)ncn1 409436553 346700009 /nfs/dbraw/zinc/70/00/09/346700009.db2.gz INDXQNDTDVEFHP-SECBINFHSA-N 0 0 175.191 1.200 10 30 ADEERN CC[C@H](C)c1cc(C#N)ncn1 409436693 346700015 /nfs/dbraw/zinc/70/00/15/346700015.db2.gz VWVDQKSWMBFLPK-ZETCQYMHSA-N 0 0 161.208 1.862 10 30 ADEERN N#Cc1cc(-c2ccoc2)ncn1 409436640 346700029 /nfs/dbraw/zinc/70/00/29/346700029.db2.gz OZRSINXANAKTOG-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN Cc1cnc(-c2cc(C#N)ncn2)cn1 409436521 346700040 /nfs/dbraw/zinc/70/00/40/346700040.db2.gz FBKULDJUBXURIO-UHFFFAOYSA-N 0 0 197.201 1.114 10 30 ADEERN CCCc1cc(C#N)ncn1 409436506 346700042 /nfs/dbraw/zinc/70/00/42/346700042.db2.gz CQBCPSYNCDUYEB-UHFFFAOYSA-N 0 0 147.181 1.301 10 30 ADEERN N#Cc1cc(C2CCOCC2)ncn1 409436555 346700064 /nfs/dbraw/zinc/70/00/64/346700064.db2.gz ISJJFXJZAFZHPX-UHFFFAOYSA-N 0 0 189.218 1.242 10 30 ADEERN Cc1cc(-c2cc(C#N)ncn2)nn1C 409436694 346700078 /nfs/dbraw/zinc/70/00/78/346700078.db2.gz VWVHNMAZDRQWJZ-UHFFFAOYSA-N 0 0 199.217 1.057 10 30 ADEERN N#Cc1cc(Cc2ccccc2)ncn1 409436533 346700125 /nfs/dbraw/zinc/70/01/25/346700125.db2.gz FVBISOVKTHIVRK-UHFFFAOYSA-N 0 0 195.225 1.939 10 30 ADEERN N#CCn1cc(-c2ccncc2)cn1 409437272 346700523 /nfs/dbraw/zinc/70/05/23/346700523.db2.gz FLQXEVWGGSZOJZ-UHFFFAOYSA-N 0 0 184.202 1.469 10 30 ADEERN CCCCc1cc(C#N)ncn1 409436726 346700527 /nfs/dbraw/zinc/70/05/27/346700527.db2.gz YEOMBOHXGHMYKS-UHFFFAOYSA-N 0 0 161.208 1.691 10 30 ADEERN Cn1cc(CC#N)c(-c2ccccn2)n1 409436856 346700572 /nfs/dbraw/zinc/70/05/72/346700572.db2.gz BOFQNTRYKSNNJS-UHFFFAOYSA-N 0 0 198.229 1.548 10 30 ADEERN CCn1cc(C#N)c(-c2cnccn2)n1 409437132 346700573 /nfs/dbraw/zinc/70/05/73/346700573.db2.gz DUACBDPAGQWAPD-UHFFFAOYSA-N 0 0 199.217 1.232 10 30 ADEERN N#Cc1cc2n(CC3CC3)ccn2n1 409437243 346700589 /nfs/dbraw/zinc/70/05/89/346700589.db2.gz FGMDSGIHZCJCBX-UHFFFAOYSA-N 0 0 186.218 1.417 10 30 ADEERN CC(C)n1ccn2nc(C#N)cc12 409437011 346700601 /nfs/dbraw/zinc/70/06/01/346700601.db2.gz BDNUZCINCZCMSH-UHFFFAOYSA-N 0 0 174.207 1.588 10 30 ADEERN N#CCn1ccn2nc(C3CC3)cc12 409436908 346700617 /nfs/dbraw/zinc/70/06/17/346700617.db2.gz AEWMBCXROINRPV-UHFFFAOYSA-N 0 0 186.218 1.537 10 30 ADEERN N#CCn1nc(-c2cccnc2)cc1N 409437175 346700625 /nfs/dbraw/zinc/70/06/25/346700625.db2.gz FCCALCGVHACJOF-UHFFFAOYSA-N 0 0 199.217 1.051 10 30 ADEERN N#Cc1cc(CC2CC2)ncn1 409436699 346700654 /nfs/dbraw/zinc/70/06/54/346700654.db2.gz WIFLIBBBUXNDIE-UHFFFAOYSA-N 0 0 159.192 1.301 10 30 ADEERN CCOCc1cc(C#N)nc(C)n1 409437221 346700658 /nfs/dbraw/zinc/70/06/58/346700658.db2.gz DUOGYKXAFQSRJF-UHFFFAOYSA-N 0 0 177.207 1.193 10 30 ADEERN O=CCc1c[nH]nc1-c1ccccn1 409436825 346700687 /nfs/dbraw/zinc/70/06/87/346700687.db2.gz BCBUSVNHIPCYSB-UHFFFAOYSA-N 0 0 187.202 1.213 10 30 ADEERN N#CCn1nc(-c2ccccc2)cc1N 409437069 346700734 /nfs/dbraw/zinc/70/07/34/346700734.db2.gz DDWQCCHBZZZGJE-UHFFFAOYSA-N 0 0 198.229 1.656 10 30 ADEERN O=CCn1cc(-c2ccsc2)cn1 409436766 346700779 /nfs/dbraw/zinc/70/07/79/346700779.db2.gz AIESNRFKKHICGJ-UHFFFAOYSA-N 0 0 192.243 1.811 10 30 ADEERN C#CCn1nc(-c2ccncc2)cc1N 409436911 346700797 /nfs/dbraw/zinc/70/07/97/346700797.db2.gz CFDXHBCQEMHIPB-UHFFFAOYSA-N 0 0 198.229 1.161 10 30 ADEERN C#CCn1nc(-c2ccccc2)cc1N 409437346 346701164 /nfs/dbraw/zinc/70/11/64/346701164.db2.gz GGQCVJIBDNQPDQ-UHFFFAOYSA-N 0 0 197.241 1.766 10 30 ADEERN N#Cc1c2c(nn1CC1CC1)CCC2 409437447 346701184 /nfs/dbraw/zinc/70/11/84/346701184.db2.gz GPSPAVQYEMJLKI-UHFFFAOYSA-N 0 0 187.246 1.653 10 30 ADEERN Cc1nc(C#N)cc([C@H]2CCCO2)n1 409437636 346701190 /nfs/dbraw/zinc/70/11/90/346701190.db2.gz HXEUIMMMCHOESB-SNVBAGLBSA-N 0 0 189.218 1.508 10 30 ADEERN Cn1ccn2nc(C3CC3)c(C#N)c12 409437630 346701213 /nfs/dbraw/zinc/70/12/13/346701213.db2.gz HWBXYDVBZLPPIX-UHFFFAOYSA-N 0 0 186.218 1.422 10 30 ADEERN Cc1nc(C#N)cc(C2CC2)n1 409437434 346701226 /nfs/dbraw/zinc/70/12/26/346701226.db2.gz GSYDEFGDDQYXNA-UHFFFAOYSA-N 0 0 159.192 1.534 10 30 ADEERN N#CCn1nc(-c2ccncc2)cc1N 409437476 346701236 /nfs/dbraw/zinc/70/12/36/346701236.db2.gz GYAWHDBVBALOKF-UHFFFAOYSA-N 0 0 199.217 1.051 10 30 ADEERN Cc1cc(C#N)nc(C2CC2)n1 409437633 346701268 /nfs/dbraw/zinc/70/12/68/346701268.db2.gz HWXYNYOSKPPUPV-UHFFFAOYSA-N 0 0 159.192 1.534 10 30 ADEERN O=CCn1cc(-c2cccs2)cn1 409437462 346701293 /nfs/dbraw/zinc/70/12/93/346701293.db2.gz GSASAUGTCAPVDW-UHFFFAOYSA-N 0 0 192.243 1.811 10 30 ADEERN C#CCn1nc2c(c1C#N)CCCC2 409437293 346701320 /nfs/dbraw/zinc/70/13/20/346701320.db2.gz FTERRPLFKWUGGT-UHFFFAOYSA-N 0 0 185.230 1.267 10 30 ADEERN Cn1cc(C#N)c(-c2ccncc2)n1 409437278 346701357 /nfs/dbraw/zinc/70/13/57/346701357.db2.gz FPNPMHCLMWNLDT-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN C#CCn1ccn2nc(C3CC3)cc12 409437329 346701362 /nfs/dbraw/zinc/70/13/62/346701362.db2.gz GCVHRIJTCCCSGL-UHFFFAOYSA-N 0 0 185.230 1.646 10 30 ADEERN CCn1cc(C#N)c(-c2ccccn2)n1 409437833 346701738 /nfs/dbraw/zinc/70/17/38/346701738.db2.gz JDQJOEBNOPXVCI-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN COCc1cc(C#N)nc(C2CC2)n1 409437738 346701853 /nfs/dbraw/zinc/70/18/53/346701853.db2.gz ISECRHWWBJRHEK-UHFFFAOYSA-N 0 0 189.218 1.372 10 30 ADEERN O=CCn1nc(C2CC2)cc1C1CC1 409437911 346701858 /nfs/dbraw/zinc/70/18/58/346701858.db2.gz AZDFKTFVVXTDNM-UHFFFAOYSA-N 0 0 190.246 1.837 10 30 ADEERN Cc1[nH]nc(-c2ccncc2)c1C#N 409437936 346701884 /nfs/dbraw/zinc/70/18/84/346701884.db2.gz BBVLJWAJKUVWTE-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN O=CCn1ccc(-c2ccsc2)n1 409437961 346701931 /nfs/dbraw/zinc/70/19/31/346701931.db2.gz BFYVROICDBHJDM-UHFFFAOYSA-N 0 0 192.243 1.811 10 30 ADEERN C#CCn1cc(-c2ccoc2)cn1 409437816 346701949 /nfs/dbraw/zinc/70/19/49/346701949.db2.gz JALXSLAFWQGHFH-UHFFFAOYSA-N 0 0 172.187 1.776 10 30 ADEERN C#CCn1nc(C2CCC2)cc1N 409437854 346701951 /nfs/dbraw/zinc/70/19/51/346701951.db2.gz JJHYLLKLCYGVRB-UHFFFAOYSA-N 0 0 175.235 1.366 10 30 ADEERN N#CCCc1c[nH]nc1-c1ccccn1 409437803 346701972 /nfs/dbraw/zinc/70/19/72/346701972.db2.gz ABUIJLWZNPNZAT-UHFFFAOYSA-N 0 0 198.229 1.928 10 30 ADEERN N#CCn1cc(-c2ccoc2)cn1 409438180 346701975 /nfs/dbraw/zinc/70/19/75/346701975.db2.gz KKCAMTCXAXYAFA-UHFFFAOYSA-N 0 0 173.175 1.667 10 30 ADEERN Cc1[nH]nc(C2CC2)c1C#N 409437950 346701981 /nfs/dbraw/zinc/70/19/81/346701981.db2.gz BFAJNZVGGQQSHE-UHFFFAOYSA-N 0 0 147.181 1.467 10 30 ADEERN Cc1nc(C#N)cc(-c2ccoc2)n1 409438150 346701999 /nfs/dbraw/zinc/70/19/99/346701999.db2.gz KYACVYQEBAAXFB-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN O=CCn1ccc(-c2cccs2)n1 409437889 346702017 /nfs/dbraw/zinc/70/20/17/346702017.db2.gz ATXYSNKTLMRTQW-UHFFFAOYSA-N 0 0 192.243 1.811 10 30 ADEERN O=CCn1ccc(-c2ccncc2)n1 409437796 346702020 /nfs/dbraw/zinc/70/20/20/346702020.db2.gz AAHMROPNJWNAKK-UHFFFAOYSA-N 0 0 187.202 1.144 10 30 ADEERN C#CCn1nc(-c2ccncc2)cc1C 409438740 346702371 /nfs/dbraw/zinc/70/23/71/346702371.db2.gz FJKUKTAMTCJBNJ-UHFFFAOYSA-N 0 0 197.241 1.887 10 30 ADEERN CC(C)(C)c1cc(N)n(CC#N)n1 409438805 346702395 /nfs/dbraw/zinc/70/23/95/346702395.db2.gz MLRHJWGKZYELNM-UHFFFAOYSA-N 0 0 178.239 1.286 10 30 ADEERN Cc1cc(-c2cnccn2)nn1CC#N 409438656 346702403 /nfs/dbraw/zinc/70/24/03/346702403.db2.gz DOOAQUNFRNRVME-UHFFFAOYSA-N 0 0 199.217 1.172 10 30 ADEERN Cc1nc(C#N)cc(C(F)F)n1 409438356 346702451 /nfs/dbraw/zinc/70/24/51/346702451.db2.gz MBFWMVUSJLTYAP-UHFFFAOYSA-N 0 0 169.134 1.594 10 30 ADEERN C#CCn1cc(-c2ccccn2)cn1 409438624 346702470 /nfs/dbraw/zinc/70/24/70/346702470.db2.gz MKDCYNDJCWUBJF-UHFFFAOYSA-N 0 0 183.214 1.578 10 30 ADEERN O=CCc1c[nH]nc1-c1ccsc1 409438559 346702484 /nfs/dbraw/zinc/70/24/84/346702484.db2.gz LUVAPWAHDVBBIU-UHFFFAOYSA-N 0 0 192.243 1.880 10 30 ADEERN Cc1[nH]nc(C2CCOCC2)c1C#N 409438309 346702489 /nfs/dbraw/zinc/70/24/89/346702489.db2.gz CNBSKHZROXBQOC-UHFFFAOYSA-N 0 0 191.234 1.484 10 30 ADEERN O=CCn1cc(-c2ccoc2)cn1 409438567 346702538 /nfs/dbraw/zinc/70/25/38/346702538.db2.gz LVGRHBAJZYJFEX-UHFFFAOYSA-N 0 0 176.175 1.342 10 30 ADEERN C#CCn1cc(C#N)c(C(F)(F)F)n1 409438462 346702626 /nfs/dbraw/zinc/70/26/26/346702626.db2.gz LKOADUFUIRJLMM-UHFFFAOYSA-N 0 0 199.135 1.407 10 30 ADEERN Cc1[nH]nc(-c2cccnc2)c1C#N 409438279 346702649 /nfs/dbraw/zinc/70/26/49/346702649.db2.gz CCYJIABHRFPSMR-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN N#CCn1ccc(-c2cccnc2)n1 409438288 346702652 /nfs/dbraw/zinc/70/26/52/346702652.db2.gz CGLSHKKVOAESAP-UHFFFAOYSA-N 0 0 184.202 1.469 10 30 ADEERN Cc1[nH]nc(C(C)C)c1C#N 409439120 346702898 /nfs/dbraw/zinc/70/28/98/346702898.db2.gz HBXMNXJALJZMEY-UHFFFAOYSA-N 0 0 149.197 1.713 10 30 ADEERN CCc1[nH]nc(-c2ccccn2)c1C#N 409439139 346702960 /nfs/dbraw/zinc/70/29/60/346702960.db2.gz HICFLXFAUJKXED-UHFFFAOYSA-N 0 0 198.229 1.906 10 30 ADEERN N#Cc1c(C2CCC2)nn2cc[nH]c12 409439313 346702964 /nfs/dbraw/zinc/70/29/64/346702964.db2.gz QUXKARRMIDHFRB-UHFFFAOYSA-N 0 0 186.218 1.802 10 30 ADEERN Cc1nc(C#N)cc(-c2cnccn2)n1 409439364 346702973 /nfs/dbraw/zinc/70/29/73/346702973.db2.gz REKNMWRRTFOFFZ-UHFFFAOYSA-N 0 0 197.201 1.114 10 30 ADEERN N#CCn1nc(C2CCC2)cc1N 409439013 346702978 /nfs/dbraw/zinc/70/29/78/346702978.db2.gz NOCMGRFDMAAYLF-UHFFFAOYSA-N 0 0 176.223 1.256 10 30 ADEERN Cc1nc(C#N)cc(CC2CC2)n1 409438841 346703088 /nfs/dbraw/zinc/70/30/88/346703088.db2.gz PEVZXYVRBICSJE-UHFFFAOYSA-N 0 0 173.219 1.609 10 30 ADEERN N#CCn1nc(-c2ccccn2)cc1N 409438902 346703147 /nfs/dbraw/zinc/70/31/47/346703147.db2.gz MYFUUVPSXOYKIO-UHFFFAOYSA-N 0 0 199.217 1.051 10 30 ADEERN Cc1cc(-c2ccncc2)nn1CC#N 409439055 346703239 /nfs/dbraw/zinc/70/32/39/346703239.db2.gz GGLKNSHWNFODBM-UHFFFAOYSA-N 0 0 198.229 1.777 10 30 ADEERN Cc1nc(C#N)cc(-c2ccco2)n1 409439356 346703279 /nfs/dbraw/zinc/70/32/79/346703279.db2.gz RAUIACZOVQTFON-UHFFFAOYSA-N 0 0 185.186 1.917 10 30 ADEERN N#CCCc1c[nH]nc1-c1cccnc1 409439062 346703302 /nfs/dbraw/zinc/70/33/02/346703302.db2.gz GIXUTIVGBSPKOY-UHFFFAOYSA-N 0 0 198.229 1.928 10 30 ADEERN C#CCn1nc(C(F)(F)F)cc1N 409439303 346703319 /nfs/dbraw/zinc/70/33/19/346703319.db2.gz ORHQSSGUUKEVMY-UHFFFAOYSA-N 0 0 189.140 1.117 10 30 ADEERN O=CCn1cc(-c2cccnc2)cn1 409438882 346703325 /nfs/dbraw/zinc/70/33/25/346703325.db2.gz MURQZOZJLXBPRB-UHFFFAOYSA-N 0 0 187.202 1.144 10 30 ADEERN C#CCn1ccn2nc(C)cc12 409438957 346703349 /nfs/dbraw/zinc/70/33/49/346703349.db2.gz NFPCKPFLPCXYLI-UHFFFAOYSA-N 0 0 159.192 1.077 10 30 ADEERN C#CCn1nc(-c2ccccn2)cc1N 409439005 346703359 /nfs/dbraw/zinc/70/33/59/346703359.db2.gz NNCDIXZJJGOMBI-UHFFFAOYSA-N 0 0 198.229 1.161 10 30 ADEERN N#CCn1cc(-c2cccnc2)cn1 409438989 346703379 /nfs/dbraw/zinc/70/33/79/346703379.db2.gz NIABCMUJHVYJQY-UHFFFAOYSA-N 0 0 184.202 1.469 10 30 ADEERN CCc1cc2n(CC#N)ccn2n1 409439377 346703671 /nfs/dbraw/zinc/70/36/71/346703671.db2.gz PEAHWNZFPOHZHJ-UHFFFAOYSA-N 0 0 174.207 1.222 10 30 ADEERN C#CCn1cc(-c2ccncc2)cn1 409439654 346703702 /nfs/dbraw/zinc/70/37/02/346703702.db2.gz QAQIFJNAWUAOEI-UHFFFAOYSA-N 0 0 183.214 1.578 10 30 ADEERN CCc1[nH]nc(C(C)C)c1C#N 409439908 346703731 /nfs/dbraw/zinc/70/37/31/346703731.db2.gz KRKODHSLGZURDB-UHFFFAOYSA-N 0 0 163.224 1.967 10 30 ADEERN N#CCCc1c[nH]nc1-c1ccncc1 409439495 346703799 /nfs/dbraw/zinc/70/37/99/346703799.db2.gz IPXDCLKCIKLMQT-UHFFFAOYSA-N 0 0 198.229 1.928 10 30 ADEERN N#Cc1cccn2c3c(nc12)CCC3 409439837 346703847 /nfs/dbraw/zinc/70/38/47/346703847.db2.gz IZJZBMTVXTVPAK-UHFFFAOYSA-N 0 0 183.214 1.695 10 30 ADEERN C#CCn1nc(-c2cccnc2)cc1C 409439476 346703875 /nfs/dbraw/zinc/70/38/75/346703875.db2.gz IJZVRVHQXXZOLZ-UHFFFAOYSA-N 0 0 197.241 1.887 10 30 ADEERN Cc1[nH]nc(C2CCC2)c1C#N 409439632 346703978 /nfs/dbraw/zinc/70/39/78/346703978.db2.gz JGCMOAHKBJISBU-UHFFFAOYSA-N 0 0 161.208 1.857 10 30 ADEERN O=CCc1c[nH]nc1-c1ccncc1 409439760 346704055 /nfs/dbraw/zinc/70/40/55/346704055.db2.gz QORPNUOJMTZRTG-UHFFFAOYSA-N 0 0 187.202 1.213 10 30 ADEERN C#CCn1nc(-c2cccnc2)cc1N 409439614 346704078 /nfs/dbraw/zinc/70/40/78/346704078.db2.gz PVUUTKAQBAQHDA-UHFFFAOYSA-N 0 0 198.229 1.161 10 30 ADEERN N#C[C@H](C1CCCCC1)N1CC(O)C1 409440233 346704312 /nfs/dbraw/zinc/70/43/12/346704312.db2.gz KCNMRSUSDGBOQY-LLVKDONJSA-N 0 0 194.278 1.135 10 30 ADEERN CCc1n[nH]c(CC)c1CCC#N 409440185 346704337 /nfs/dbraw/zinc/70/43/37/346704337.db2.gz LKGXQPDMWJBIIT-UHFFFAOYSA-N 0 0 177.251 1.991 10 30 ADEERN Cc1[nH]nc(-c2ccoc2)c1C#N 409440302 346704478 /nfs/dbraw/zinc/70/44/78/346704478.db2.gz MDOAGMNCGTWHPH-UHFFFAOYSA-N 0 0 173.175 1.850 10 30 ADEERN CCc1[nH]nc(-c2ccncc2)c1C#N 409440326 346704467 /nfs/dbraw/zinc/70/44/67/346704467.db2.gz MPCVKZGTJINRCJ-UHFFFAOYSA-N 0 0 198.229 1.906 10 30 ADEERN Cc1[nH]nc(-c2ccccn2)c1C#N 409440193 346704470 /nfs/dbraw/zinc/70/44/70/346704470.db2.gz LKPVXCMAGFUZKZ-UHFFFAOYSA-N 0 0 184.202 1.652 10 30 ADEERN C#CCn1nc(-c2cnccn2)cc1C 409440325 346704501 /nfs/dbraw/zinc/70/45/01/346704501.db2.gz MNWQWFQFCVZWQK-UHFFFAOYSA-N 0 0 198.229 1.282 10 30 ADEERN N#C[C@@H](C1CCCCC1)N1CC(O)C1 409440234 346704566 /nfs/dbraw/zinc/70/45/66/346704566.db2.gz KCNMRSUSDGBOQY-NSHDSACASA-N 0 0 194.278 1.135 10 30 ADEERN O=CCc1c[nH]nc1C(F)(F)F 409439985 346704773 /nfs/dbraw/zinc/70/47/73/346704773.db2.gz RCEKFXBXXRTPIB-UHFFFAOYSA-N 0 0 178.113 1.170 10 30 ADEERN CCn1ccn2nc(C#N)cc12 409440793 346705428 /nfs/dbraw/zinc/70/54/28/346705428.db2.gz ZPHBQEYJQOGTBP-UHFFFAOYSA-N 0 0 160.180 1.027 10 30 ADEERN CCCCc1cc(C#N)nc(C)n1 409440622 346705043 /nfs/dbraw/zinc/70/50/43/346705043.db2.gz YAHZZQYDLYMHSX-UHFFFAOYSA-N 0 0 175.235 1.999 10 30 ADEERN CCn1cc(C#N)c(-c2cccnc2)n1 409440920 346705093 /nfs/dbraw/zinc/70/50/93/346705093.db2.gz VTRLQWWQHSUXGJ-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN CCc1[nH]nc(-c2cccnc2)c1C#N 409440554 346705110 /nfs/dbraw/zinc/70/51/10/346705110.db2.gz NFKUHVMVWSGQTH-UHFFFAOYSA-N 0 0 198.229 1.906 10 30 ADEERN O=CCc1c[nH]nc1-c1ccccc1 409440453 346705263 /nfs/dbraw/zinc/70/52/63/346705263.db2.gz TYEYLISSTFNQGQ-UHFFFAOYSA-N 0 0 186.214 1.818 10 30 ADEERN C#CCn1nc(C(C)(C)C)cc1N 409440916 346705314 /nfs/dbraw/zinc/70/53/14/346705314.db2.gz VSZOBIKERYMQSK-UHFFFAOYSA-N 0 0 177.251 1.396 10 30 ADEERN N#CCn1nc(C(F)(F)F)cc1N 409440765 346705391 /nfs/dbraw/zinc/70/53/91/346705391.db2.gz UTTSIJVONOCUAO-UHFFFAOYSA-N 0 0 190.128 1.008 10 30 ADEERN N#Cc1c[nH]nc1-c1ccoc1 409440581 346705432 /nfs/dbraw/zinc/70/54/32/346705432.db2.gz NKJZKXZSJHSBMK-UHFFFAOYSA-N 0 0 159.148 1.541 10 30 ADEERN C#CCn1ccc(-c2ccncc2)n1 409441314 346705803 /nfs/dbraw/zinc/70/58/03/346705803.db2.gz QXOJGXYADIRUOM-UHFFFAOYSA-N 0 0 183.214 1.578 10 30 ADEERN CN(C)c1ncc(Cl)cc1C#N 409441355 346705811 /nfs/dbraw/zinc/70/58/11/346705811.db2.gz OWEJALMISCMEIR-UHFFFAOYSA-N 0 0 181.626 1.673 10 30 ADEERN CCc1[nH]nc(C(F)(F)F)c1C#N 409440980 346705918 /nfs/dbraw/zinc/70/59/18/346705918.db2.gz OWJQCOLHFHJYAV-UHFFFAOYSA-N 0 0 189.140 1.863 10 30 ADEERN O=CCc1c[nH]nc1-c1cccs1 409440952 346706070 /nfs/dbraw/zinc/70/60/70/346706070.db2.gz WAZMSQHLLOAQAL-UHFFFAOYSA-N 0 0 192.243 1.880 10 30 ADEERN Cn1cc(C#N)c(-c2cccnc2)n1 409441404 346706080 /nfs/dbraw/zinc/70/60/80/346706080.db2.gz XOBKPWRMYINIAS-UHFFFAOYSA-N 0 0 184.202 1.354 10 30 ADEERN CCc1[nH]nc(C2CC2)c1C#N 409440990 346706138 /nfs/dbraw/zinc/70/61/38/346706138.db2.gz OXRMTVSKGPHQMM-UHFFFAOYSA-N 0 0 161.208 1.721 10 30 ADEERN N#CCCc1c[nH]nc1-c1cnccn1 409441078 346706184 /nfs/dbraw/zinc/70/61/84/346706184.db2.gz QBDBAWOKPKNASP-UHFFFAOYSA-N 0 0 199.217 1.323 10 30 ADEERN Cn1cc(CC#N)c(-c2ccncc2)n1 409441405 346706193 /nfs/dbraw/zinc/70/61/93/346706193.db2.gz XPDYIETZHSYXJF-UHFFFAOYSA-N 0 0 198.229 1.548 10 30 ADEERN C#CCn1cc(-c2ccco2)cn1 409441195 346706214 /nfs/dbraw/zinc/70/62/14/346706214.db2.gz XITIUQSRIPUMSD-UHFFFAOYSA-N 0 0 172.187 1.776 10 30 ADEERN Cn1cc(CC#N)c(-c2cccnc2)n1 409441132 346706218 /nfs/dbraw/zinc/70/62/18/346706218.db2.gz WQXWXJXBJQFPDH-UHFFFAOYSA-N 0 0 198.229 1.548 10 30 ADEERN C#CCn1ccc(-c2cccnc2)n1 409441327 346706276 /nfs/dbraw/zinc/70/62/76/346706276.db2.gz RAFCTHDTHXFZIE-UHFFFAOYSA-N 0 0 183.214 1.578 10 30 ADEERN C#CCn1ccc(-c2ccccn2)n1 409441073 346706283 /nfs/dbraw/zinc/70/62/83/346706283.db2.gz PZJFVGOWVSLBDT-UHFFFAOYSA-N 0 0 183.214 1.578 10 30 ADEERN N#CCn1cc(-c2ccccn2)cn1 409441454 346706623 /nfs/dbraw/zinc/70/66/23/346706623.db2.gz XZLILJIYEGBQOQ-UHFFFAOYSA-N 0 0 184.202 1.469 10 30 ADEERN Cc1cc(-c2ccccn2)nn1CC#N 409441920 346706742 /nfs/dbraw/zinc/70/67/42/346706742.db2.gz VBKDZCYSWXZICF-UHFFFAOYSA-N 0 0 198.229 1.777 10 30 ADEERN CCN(CC)c1ccc([C@H](N)C#N)o1 409441554 346706748 /nfs/dbraw/zinc/70/67/48/346706748.db2.gz PQSJEMAECDJYNO-MRVPVSSYSA-N 0 0 193.250 1.649 10 30 ADEERN N#C[C@@H](N)c1ccc(N2CCCC2)o1 409441795 346706844 /nfs/dbraw/zinc/70/68/44/346706844.db2.gz RCFQLDLBODERBU-MRVPVSSYSA-N 0 0 191.234 1.403 10 30 ADEERN C#CCn1ccn2nc(CC)cc12 409441502 346706847 /nfs/dbraw/zinc/70/68/47/346706847.db2.gz YUCKIPYMTLQPLJ-UHFFFAOYSA-N 0 0 173.219 1.331 10 30 ADEERN N#C[C@H](N)c1ccc(N2CCCC2)o1 409441796 346706858 /nfs/dbraw/zinc/70/68/58/346706858.db2.gz RCFQLDLBODERBU-QMMMGPOBSA-N 0 0 191.234 1.403 10 30 ADEERN O=CCn1cc(-c2ccco2)cn1 409441649 346706887 /nfs/dbraw/zinc/70/68/87/346706887.db2.gz ZFKHBVVGWHELBN-UHFFFAOYSA-N 0 0 176.175 1.342 10 30 ADEERN C#CCn1nc(-c2ccccn2)cc1C 409441757 346706939 /nfs/dbraw/zinc/70/69/39/346706939.db2.gz TVTKCTZCDSOGER-UHFFFAOYSA-N 0 0 197.241 1.887 10 30 ADEERN CCN(CC)c1ccc([C@@H](N)C#N)o1 409441555 346707015 /nfs/dbraw/zinc/70/70/15/346707015.db2.gz PQSJEMAECDJYNO-QMMMGPOBSA-N 0 0 193.250 1.649 10 30 ADEERN Cn1cc(CC=O)c(C(F)(F)F)n1 409441513 346707023 /nfs/dbraw/zinc/70/70/23/346707023.db2.gz YXBOYAGVCBGBJE-UHFFFAOYSA-N 0 0 192.140 1.180 10 30 ADEERN C#CCn1cc(-c2cccnc2)cn1 409441472 346707090 /nfs/dbraw/zinc/70/70/90/346707090.db2.gz YGXDARKFZYIWSO-UHFFFAOYSA-N 0 0 183.214 1.578 10 30 ADEERN CCc1n[nH]c(C)c1CCC#N 409442400 346707450 /nfs/dbraw/zinc/70/74/50/346707450.db2.gz ZJQXGWQKJRBWTL-UHFFFAOYSA-N 0 0 163.224 1.737 10 30 ADEERN CCc1n[nH]c(CC)c1C#N 409442186 346707699 /nfs/dbraw/zinc/70/76/99/346707699.db2.gz XJRYCUQWLZBAGF-UHFFFAOYSA-N 0 0 149.197 1.406 10 30 ADEERN O=CCn1ccc(-c2cccnc2)n1 409442156 346707709 /nfs/dbraw/zinc/70/77/09/346707709.db2.gz XCSQLFQBGAIXLT-UHFFFAOYSA-N 0 0 187.202 1.144 10 30 ADEERN O=CCn1ccc(-c2ccccn2)n1 409442438 346707768 /nfs/dbraw/zinc/70/77/68/346707768.db2.gz ZZALUDAKMFLGIA-UHFFFAOYSA-N 0 0 187.202 1.144 10 30 ADEERN Cn1nc(-c2ccccc2)cc1C#N 409442827 346708120 /nfs/dbraw/zinc/70/81/20/346708120.db2.gz BICXUCSWNHJIRZ-UHFFFAOYSA-N 0 0 183.214 1.959 10 30 ADEERN Cn1cccc2c(CC#N)cnc1-2 409442873 346708211 /nfs/dbraw/zinc/70/82/11/346708211.db2.gz CHONJNDWXJWRAG-UHFFFAOYSA-N 0 0 171.203 1.591 10 30 ADEERN Cn1nc(-c2ccccn2)cc1CC#N 409442985 346708252 /nfs/dbraw/zinc/70/82/52/346708252.db2.gz FFBXHEGCAOSHOC-UHFFFAOYSA-N 0 0 198.229 1.548 10 30 ADEERN Cn1nc(-c2ccncc2)cc1CC#N 409443523 346708905 /nfs/dbraw/zinc/70/89/05/346708905.db2.gz OPJSEIINWBLHBU-UHFFFAOYSA-N 0 0 198.229 1.548 10 30 ADEERN C#CCn1nc(C(F)(F)F)cc1C#N 409443865 346708920 /nfs/dbraw/zinc/70/89/20/346708920.db2.gz VRUNVHBZWYKXCW-UHFFFAOYSA-N 0 0 199.135 1.407 10 30 ADEERN CCn1nc(-c2cnccn2)cc1C#N 409443479 346709135 /nfs/dbraw/zinc/70/91/35/346709135.db2.gz NPQLNFKHUGMKPB-UHFFFAOYSA-N 0 0 199.217 1.232 10 30 ADEERN N#CCc1cc(N)c(F)cc1F 575150581 346713515 /nfs/dbraw/zinc/71/35/15/346713515.db2.gz IISWUCIHQCUCTO-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN O=C[C@@H]1CNc2c1cccc2[N+](=O)[O-] 575447677 346715476 /nfs/dbraw/zinc/71/54/76/346715476.db2.gz WXWVMYIMPQXNEZ-LURJTMIESA-N 0 0 192.174 1.303 10 30 ADEERN CCC#Cc1ccccn1 575167343 346715527 /nfs/dbraw/zinc/71/55/27/346715527.db2.gz WQVSKCKSRVEBQM-UHFFFAOYSA-N 0 0 131.178 1.556 10 30 ADEERN O=C[C@H]1CNc2c1cccc2[N+](=O)[O-] 575447685 346715557 /nfs/dbraw/zinc/71/55/57/346715557.db2.gz WXWVMYIMPQXNEZ-ZCFIWIBFSA-N 0 0 192.174 1.303 10 30 ADEERN Cc1cc(OCC#N)c(C=O)cc1F 584591491 346718810 /nfs/dbraw/zinc/71/88/10/346718810.db2.gz KQWMUANGCURYIW-UHFFFAOYSA-N 0 0 193.177 1.849 10 30 ADEERN Cc1ccc(C=O)c(OCC#N)c1 584591494 346718821 /nfs/dbraw/zinc/71/88/21/346718821.db2.gz KXJQLXLKGCUFAO-UHFFFAOYSA-N 0 0 175.187 1.710 10 30 ADEERN COc1ccc(OCC#N)cc1C 584591452 346718850 /nfs/dbraw/zinc/71/88/50/346718850.db2.gz CAWIJQADQLQPCW-UHFFFAOYSA-N 0 0 177.203 1.906 10 30 ADEERN Cc1cc(C=O)c(OCC#N)cc1F 584591507 346718937 /nfs/dbraw/zinc/71/89/37/346718937.db2.gz PCBSWYFZDCCETA-UHFFFAOYSA-N 0 0 193.177 1.849 10 30 ADEERN N#Cc1ccc(F)c(C(N)=O)c1Cl 584592308 346719061 /nfs/dbraw/zinc/71/90/61/346719061.db2.gz KQKNPDGUUGLRIL-UHFFFAOYSA-N 0 0 198.584 1.450 10 30 ADEERN C#C[C@](C)(O)c1ccc([N+](=O)[O-])cc1 584591608 346719078 /nfs/dbraw/zinc/71/90/78/346719078.db2.gz LEWWXFYUQSQFCO-JTQLQIEISA-N 0 0 191.186 1.436 10 30 ADEERN C=CCOC(=O)N1C=CC(=O)CCC1 584591580 346719099 /nfs/dbraw/zinc/71/90/99/346719099.db2.gz DIYMJFLXDSTCGD-UHFFFAOYSA-N 0 0 195.218 1.488 10 30 ADEERN C#CCOc1cc(F)cc(F)c1N 584591898 346719185 /nfs/dbraw/zinc/71/91/85/346719185.db2.gz SMZNWYGWUFYDQW-UHFFFAOYSA-N 0 0 183.157 1.559 10 30 ADEERN C#C[C@@](C)(O)c1ccc([N+](=O)[O-])cc1 584591610 346719217 /nfs/dbraw/zinc/71/92/17/346719217.db2.gz LEWWXFYUQSQFCO-SNVBAGLBSA-N 0 0 191.186 1.436 10 30 ADEERN C#CCOc1cccc(Cl)c1N 584592659 346719313 /nfs/dbraw/zinc/71/93/13/346719313.db2.gz YMXPMHPUKQDUPK-UHFFFAOYSA-N 0 0 181.622 1.934 10 30 ADEERN C#CCOc1cc(F)c(N)c(F)c1 584591877 346719462 /nfs/dbraw/zinc/71/94/62/346719462.db2.gz DJKJSDRLOYVVLT-UHFFFAOYSA-N 0 0 183.157 1.559 10 30 ADEERN C#C[C@](C)(O)C1(C#N)CCC1 584600194 346719686 /nfs/dbraw/zinc/71/96/86/346719686.db2.gz AZUHQGAHXMVIGA-QMMMGPOBSA-N 0 0 149.193 1.064 10 30 ADEERN C#C[C@@](C)(OC)C1(C#N)CCC1 584600159 346719709 /nfs/dbraw/zinc/71/97/09/346719709.db2.gz ACSQJQYLHMZLMD-SECBINFHSA-N 0 0 163.220 1.719 10 30 ADEERN N#CCOC(=O)C#Cc1ccccc1 584600203 346719718 /nfs/dbraw/zinc/71/97/18/346719718.db2.gz BPPPPXNGIFCMNZ-UHFFFAOYSA-N 0 0 185.182 1.105 10 30 ADEERN C#C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C(=O)OC 584599640 346719728 /nfs/dbraw/zinc/71/97/28/346719728.db2.gz GFDOUESVNCNJQX-ZYUZMQFOSA-N 0 0 178.231 1.455 10 30 ADEERN COC(=O)[C@@H]1C[C@H]2C[C@H]2C[C@H]1C=O 584599823 346719754 /nfs/dbraw/zinc/71/97/54/346719754.db2.gz RBPMVNMKFMVDBS-UYXSQOIJSA-N 0 0 182.219 1.021 10 30 ADEERN CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C=O)[C@@H]21 584599811 346719757 /nfs/dbraw/zinc/71/97/57/346719757.db2.gz PHAFSRXDUDKJSZ-UYXSQOIJSA-N 0 0 182.219 1.021 10 30 ADEERN C[C@](N)(C#N)CC[Si](C)(C)C 584600078 346719772 /nfs/dbraw/zinc/71/97/72/346719772.db2.gz KRQVITLQKAJQNO-MRVPVSSYSA-N 0 0 170.332 1.956 10 30 ADEERN C#C[C@@](C)(O)C1(C#N)CCC1 584600180 346719778 /nfs/dbraw/zinc/71/97/78/346719778.db2.gz AZUHQGAHXMVIGA-MRVPVSSYSA-N 0 0 149.193 1.064 10 30 ADEERN COC(=O)[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C=O 584599822 346719783 /nfs/dbraw/zinc/71/97/83/346719783.db2.gz RBPMVNMKFMVDBS-RYPBNFRJSA-N 0 0 182.219 1.021 10 30 ADEERN N#Cc1ccc([C@@]23CC[C@H](O)[C@@H]2C3)cc1 584598937 346719791 /nfs/dbraw/zinc/71/97/91/346719791.db2.gz BLJIBHOIHYXDGA-AVGNSLFASA-N 0 0 199.253 1.971 10 30 ADEERN C[Si](C)(C)c1ccc(N)cc1C#N 584599418 346719795 /nfs/dbraw/zinc/71/97/95/346719795.db2.gz BIDDVHJINKSHJB-UHFFFAOYSA-N 0 0 190.322 1.686 10 30 ADEERN Cc1c(N)c(F)cc(C#N)c1F 584599476 346719809 /nfs/dbraw/zinc/71/98/09/346719809.db2.gz FHYJEOGKJWAWGL-UHFFFAOYSA-N 0 0 168.146 1.727 10 30 ADEERN C#C[C@@H]1C[C@H]2C[C@H]2C[C@H]1C(=O)OC 584599639 346719815 /nfs/dbraw/zinc/71/98/15/346719815.db2.gz GFDOUESVNCNJQX-XFWSIPNHSA-N 0 0 178.231 1.455 10 30 ADEERN C#C[C@](C)(OC)C1(C#N)CCC1 584600161 346719878 /nfs/dbraw/zinc/71/98/78/346719878.db2.gz ACSQJQYLHMZLMD-VIFPVBQESA-N 0 0 163.220 1.719 10 30 ADEERN CCOC(=O)[C@@H]1[C@@H]2CC[C@H](C=O)[C@@H]21 584599810 346719885 /nfs/dbraw/zinc/71/98/85/346719885.db2.gz 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CC(=O)C=C(C)Nc1ncccn1 584611076 346727677 /nfs/dbraw/zinc/72/76/77/346727677.db2.gz DCGGXNZSXSEGSO-SREVYHEPSA-N 0 0 177.207 1.381 10 30 ADEERN C=C1C[C@@](C)(c2ccccc2)NC1=O 584610784 346727724 /nfs/dbraw/zinc/72/77/24/346727724.db2.gz YTGFUZLWYYNKOJ-LBPRGKRZSA-N 0 0 187.242 1.978 10 30 ADEERN O=C1CCO/C1=C\c1ccccc1O 584611037 346727736 /nfs/dbraw/zinc/72/77/36/346727736.db2.gz KGVGNTCSZKHPEV-XFFZJAGNSA-N 0 0 190.198 1.723 10 30 ADEERN COc1ccccc1C/C=N\O 584610934 346727813 /nfs/dbraw/zinc/72/78/13/346727813.db2.gz FHSPHFPZJZBBPX-YFHOEESVSA-N 0 0 165.192 1.698 10 30 ADEERN CCCCC[C@@H](O)/C=N\O 584611024 346727835 /nfs/dbraw/zinc/72/78/35/346727835.db2.gz ANLUDECFANOTOE-QHRPWQPMSA-N 0 0 145.202 1.388 10 30 ADEERN C#C/C=C(\NC(C)=O)c1ccccc1 584611658 346727988 /nfs/dbraw/zinc/72/79/88/346727988.db2.gz NMUCKNUVZTXVDT-GHXNOFRVSA-N 0 0 185.226 1.797 10 30 ADEERN C#C[C@](C)(O)[C@@]1(C#N)C[C@H]1C1CC1 584611587 346727991 /nfs/dbraw/zinc/72/79/91/346727991.db2.gz LDDQQVYMCMLYCE-GARJFASQSA-N 0 0 175.231 1.310 10 30 ADEERN CC(=O)N/C=C1/CCCCCCC1=O 584611669 346728012 /nfs/dbraw/zinc/72/80/12/346728012.db2.gz OOADEGODBGVPAP-NTMALXAHSA-N 0 0 195.262 1.930 10 30 ADEERN CC(=O)OCC/C=C\C#CCCCO 584611419 346728055 /nfs/dbraw/zinc/72/80/55/346728055.db2.gz DTOYKBWYYLIBTQ-XQRVVYSFSA-N 0 0 196.246 1.272 10 30 ADEERN CC(=O)/C=C\CCC[N+](=O)[O-] 584611978 346728082 /nfs/dbraw/zinc/72/80/82/346728082.db2.gz VEOBMALUBWQFOV-HYXAFXHYSA-N 0 0 157.169 1.189 10 30 ADEERN CN(C)c1ccc(C/C=N\O)cc1 584611172 346728089 /nfs/dbraw/zinc/72/80/89/346728089.db2.gz OKDHMAZHOVASGY-FLIBITNWSA-N 0 0 178.235 1.755 10 30 ADEERN C#C[C@](C)(O)[C@]1(C#N)C[C@H]1C1CC1 584611585 346728101 /nfs/dbraw/zinc/72/81/01/346728101.db2.gz LDDQQVYMCMLYCE-DCAQKATOSA-N 0 0 175.231 1.310 10 30 ADEERN N#Cc1ccc(C/C=N\O)cc1 584611126 346728109 /nfs/dbraw/zinc/72/81/09/346728109.db2.gz KDRSIZNIDBSWNH-WDZFZDKYSA-N 0 0 160.176 1.561 10 30 ADEERN CC(=O)N/C=C1/CCCCCC1=O 584611693 346728125 /nfs/dbraw/zinc/72/81/25/346728125.db2.gz 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346728350 /nfs/dbraw/zinc/72/83/50/346728350.db2.gz PFUNVALITQOQJR-WAYWQWQTSA-N 0 0 192.280 1.709 10 30 ADEERN CC(=O)/C=C(/C)NC(=O)c1ccco1 584611471 346728353 /nfs/dbraw/zinc/72/83/53/346728353.db2.gz FAGHCNJALWWFDU-SREVYHEPSA-N 0 0 193.202 1.502 10 30 ADEERN C=C1C[C@H]1CO[C@@H](C)OCC 584612872 346728482 /nfs/dbraw/zinc/72/84/82/346728482.db2.gz TXOPAOOERFAZBH-IUCAKERBSA-N 0 0 156.225 1.962 10 30 ADEERN COc1ccc(N2C[C@@H]2C=O)cc1 584613387 346728487 /nfs/dbraw/zinc/72/84/87/346728487.db2.gz HMGQJPGAHJGKHY-BFHBGLAWSA-N 0 0 177.203 1.083 10 30 ADEERN C=C1C[C@@H]1CO[C@@H](C)OCC 584612871 346728520 /nfs/dbraw/zinc/72/85/20/346728520.db2.gz TXOPAOOERFAZBH-DTWKUNHWSA-N 0 0 156.225 1.962 10 30 ADEERN C=C1C[C@H]1CO[C@H](C)OCC 584612870 346728523 /nfs/dbraw/zinc/72/85/23/346728523.db2.gz TXOPAOOERFAZBH-BDAKNGLRSA-N 0 0 156.225 1.962 10 30 ADEERN CC#CCOC=C(C)C 584613418 346728598 /nfs/dbraw/zinc/72/85/98/346728598.db2.gz DGTKVJXGMACSHB-UHFFFAOYSA-N 0 0 124.183 1.950 10 30 ADEERN C=C1C[C@@H]1CO[C@H](C)OCC 584612873 346728609 /nfs/dbraw/zinc/72/86/09/346728609.db2.gz TXOPAOOERFAZBH-RKDXNWHRSA-N 0 0 156.225 1.962 10 30 ADEERN CO/N=C(\C)C1=CC(=O)CCC1 584613284 346728662 /nfs/dbraw/zinc/72/86/62/346728662.db2.gz AJNOTWZKUAURTF-JXMROGBWSA-N 0 0 167.208 1.688 10 30 ADEERN N#Cc1ccc(-c2ccc(N)cn2)cn1 584613199 346728696 /nfs/dbraw/zinc/72/86/96/346728696.db2.gz OJJLQLAVHMSLOA-UHFFFAOYSA-N 0 0 196.213 1.597 10 30 ADEERN C#CCCn1cc([N+](=O)[O-])nc1C 584613633 346729138 /nfs/dbraw/zinc/72/91/38/346729138.db2.gz BPDKMLQLSHYUKB-UHFFFAOYSA-N 0 0 179.179 1.123 10 30 ADEERN C#Cc1cc(C)cc(C#C)c1OC 584615280 346729249 /nfs/dbraw/zinc/72/92/49/346729249.db2.gz VIHQSFAHCCVVNW-UHFFFAOYSA-N 0 0 170.211 1.966 10 30 ADEERN C#CC#Cc1ccc(OCOC)cc1 584615699 346729399 /nfs/dbraw/zinc/72/93/99/346729399.db2.gz IBMWRFVJMRKINS-UHFFFAOYSA-N 0 0 186.210 1.654 10 30 ADEERN C=CCn1cc(CCCC)nn1 584616574 346729897 /nfs/dbraw/zinc/72/98/97/346729897.db2.gz FBZYAHSJAOZNCR-UHFFFAOYSA-N 0 0 165.240 1.807 10 30 ADEERN O/N=C/c1cnn([C@H]2CCCCO2)c1 584619210 346729907 /nfs/dbraw/zinc/72/99/07/346729907.db2.gz GXSMDDWHRJXZIG-VKRGWIQLSA-N 0 0 195.222 1.390 10 30 ADEERN C#CCOc1ccc(C#C)cc1 584616628 346729917 /nfs/dbraw/zinc/72/99/17/346729917.db2.gz RVOHJVOBXBHEIM-UHFFFAOYSA-N 0 0 156.184 1.680 10 30 ADEERN O/N=C/c1cnn([C@@H]2CCCCO2)c1 584619206 346729925 /nfs/dbraw/zinc/72/99/25/346729925.db2.gz GXSMDDWHRJXZIG-CAXXOGMASA-N 0 0 195.222 1.390 10 30 ADEERN CC(C)(C#N)n1cccn1 584619093 346729942 /nfs/dbraw/zinc/72/99/42/346729942.db2.gz CMVDCJAZXXQGSQ-UHFFFAOYSA-N 0 0 135.170 1.142 10 30 ADEERN CSc1c[nH]nc1C#N 584619125 346729950 /nfs/dbraw/zinc/72/99/50/346729950.db2.gz DNIVQSLAOMXWEU-UHFFFAOYSA-N 0 0 139.183 1.003 10 30 ADEERN Cc1[nH]nc2cc(F)c(C#N)cc12 584617650 346730031 /nfs/dbraw/zinc/73/00/31/346730031.db2.gz FGBFXLAQVRHYQT-UHFFFAOYSA-N 0 0 175.166 1.882 10 30 ADEERN C#Cc1nc(Br)cn1C 584616926 346730134 /nfs/dbraw/zinc/73/01/34/346730134.db2.gz UAZNHLAIMKPTLL-UHFFFAOYSA-N 0 0 185.024 1.164 10 30 ADEERN C=C(c1ccccc1)[C@H](O)COC 584619956 346730557 /nfs/dbraw/zinc/73/05/57/346730557.db2.gz OZLVCUFFULEECP-LLVKDONJSA-N 0 0 178.231 1.707 10 30 ADEERN C[C@@H]1CC(C)(C)CC(=O)N1O 584620086 346730779 /nfs/dbraw/zinc/73/07/79/346730779.db2.gz MBOZFZASLHACJZ-ZCFIWIBFSA-N 0 0 157.213 1.413 10 30 ADEERN O=C1C=CC(O)(C2CCCCC2)C=C1 584620128 346730860 /nfs/dbraw/zinc/73/08/60/346730860.db2.gz PADRTVLORTUGPV-UHFFFAOYSA-N 0 0 192.258 1.993 10 30 ADEERN C[C@H]1CC(C)(C)CC(=O)N1O 584620083 346730877 /nfs/dbraw/zinc/73/08/77/346730877.db2.gz MBOZFZASLHACJZ-LURJTMIESA-N 0 0 157.213 1.413 10 30 ADEERN C=C(c1ccccc1)[C@@H](O)COC 584619957 346730896 /nfs/dbraw/zinc/73/08/96/346730896.db2.gz OZLVCUFFULEECP-NSHDSACASA-N 0 0 178.231 1.707 10 30 ADEERN CO/N=C(\C)c1sccc1C#N 584621908 346731502 /nfs/dbraw/zinc/73/15/02/346731502.db2.gz VLFPANKZXVOIRJ-UXBLZVDNSA-N 0 0 180.232 1.990 10 30 ADEERN C#C[C@H](C)C1(C)C(=O)CCCC1=O 584623178 346731828 /nfs/dbraw/zinc/73/18/28/346731828.db2.gz HLVJNEKTQMJSKL-QMMMGPOBSA-N 0 0 178.231 1.584 10 30 ADEERN C[C@@H](C#N)c1ncc(N)cc1Cl 584628807 346733995 /nfs/dbraw/zinc/73/39/95/346733995.db2.gz SIMKNLZMXLKJGF-YFKPBYRVSA-N 0 0 181.626 1.944 10 30 ADEERN C#C[C@@H](C)C1(C)C(=O)CCCC1=O 584623174 346731847 /nfs/dbraw/zinc/73/18/47/346731847.db2.gz HLVJNEKTQMJSKL-MRVPVSSYSA-N 0 0 178.231 1.584 10 30 ADEERN C#CCC[C@@H](O)O[C@@H]1CCCCO1 584624041 346732035 /nfs/dbraw/zinc/73/20/35/346732035.db2.gz VZYQEBHUMRTORW-VHSXEESVSA-N 0 0 184.235 1.261 10 30 ADEERN CCC[C@H](C[N+](=O)[O-])[C@H](C=O)CC 584625102 346732102 /nfs/dbraw/zinc/73/21/02/346732102.db2.gz BQUABZNZAJOMSC-DTWKUNHWSA-N 0 0 187.239 1.905 10 30 ADEERN CCC[C@H](C[N+](=O)[O-])[C@@H](C=O)CC 584625103 346732149 /nfs/dbraw/zinc/73/21/49/346732149.db2.gz BQUABZNZAJOMSC-RKDXNWHRSA-N 0 0 187.239 1.905 10 30 ADEERN CCC[C@@H](C[N+](=O)[O-])[C@@H](C=O)CC 584625101 346732162 /nfs/dbraw/zinc/73/21/62/346732162.db2.gz BQUABZNZAJOMSC-BDAKNGLRSA-N 0 0 187.239 1.905 10 30 ADEERN C#CCC[C@H](O)O[C@H]1CCCCO1 584624042 346732176 /nfs/dbraw/zinc/73/21/76/346732176.db2.gz VZYQEBHUMRTORW-ZJUUUORDSA-N 0 0 184.235 1.261 10 30 ADEERN C#CCC[C@H](O)O[C@@H]1CCCCO1 584624039 346732210 /nfs/dbraw/zinc/73/22/10/346732210.db2.gz VZYQEBHUMRTORW-NXEZZACHSA-N 0 0 184.235 1.261 10 30 ADEERN Nc1cnc(C2=CC(=O)CCC2)cn1 584624779 346732229 /nfs/dbraw/zinc/73/22/29/346732229.db2.gz USINJNABHFLBMP-UHFFFAOYSA-N 0 0 189.218 1.195 10 30 ADEERN C#CCOc1ccc(N)c(C#N)c1 584625014 346732244 /nfs/dbraw/zinc/73/22/44/346732244.db2.gz IUOQZHZVOHKVIW-UHFFFAOYSA-N 0 0 172.187 1.152 10 30 ADEERN C#CCn1ccnc1CC(C)C 584625153 346732248 /nfs/dbraw/zinc/73/22/48/346732248.db2.gz IPFSCLMIJIXTJL-UHFFFAOYSA-N 0 0 162.236 1.715 10 30 ADEERN CCC1=C(C)C1(C#N)C#N 584625169 346732290 /nfs/dbraw/zinc/73/22/90/346732290.db2.gz FZJDASWMTRJRCN-UHFFFAOYSA-N 0 0 132.166 1.760 10 30 ADEERN C#CCC[C@@H](O)O[C@H]1CCCCO1 584624040 346732382 /nfs/dbraw/zinc/73/23/82/346732382.db2.gz VZYQEBHUMRTORW-UWVGGRQHSA-N 0 0 184.235 1.261 10 30 ADEERN N#CC(C#N)[C@H](N)c1ccccc1O 584624048 346732399 /nfs/dbraw/zinc/73/23/99/346732399.db2.gz XKYROUKLVOANSH-JTQLQIEISA-N 0 0 187.202 1.055 10 30 ADEERN C=C[C@@H](OC)C1CCOCC1 584625421 346732634 /nfs/dbraw/zinc/73/26/34/346732634.db2.gz CGARYFZWGUQETG-SECBINFHSA-N 0 0 156.225 1.614 10 30 ADEERN O=C[C@H]1CCO[C@@H](CC(F)(F)F)C1 584625300 346732647 /nfs/dbraw/zinc/73/26/47/346732647.db2.gz JXXRRYOSDXIZTA-NKWVEPMBSA-N 0 0 196.168 1.933 10 30 ADEERN C=C[C@H](OC)C1CCOCC1 584625428 346732672 /nfs/dbraw/zinc/73/26/72/346732672.db2.gz CGARYFZWGUQETG-VIFPVBQESA-N 0 0 156.225 1.614 10 30 ADEERN O=C[C@@H]1CCO[C@@H](CC(F)(F)F)C1 584625302 346732680 /nfs/dbraw/zinc/73/26/80/346732680.db2.gz JXXRRYOSDXIZTA-RNFRBKRXSA-N 0 0 196.168 1.933 10 30 ADEERN C#CCC#CCCCC1OCCO1 584626876 346733037 /nfs/dbraw/zinc/73/30/37/346733037.db2.gz HEVXOWLHGVMMMK-UHFFFAOYSA-N 0 0 178.231 1.556 10 30 ADEERN CC(C)Nc1ncc(C#N)nc1Cl 584628197 346733102 /nfs/dbraw/zinc/73/31/02/346733102.db2.gz 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346754252 /nfs/dbraw/zinc/75/42/52/346754252.db2.gz ZVVBQAINHOVBQE-UHFFFAOYSA-N 0 0 162.204 1.036 10 30 ADEERN C=CCCC[C@@H](F)CO 585142459 346754332 /nfs/dbraw/zinc/75/43/32/346754332.db2.gz GTAGYWQDWCAXEA-SSDOTTSWSA-N 0 0 132.178 1.673 10 30 ADEERN C#CCCC[C@@H](F)CO 585142510 346754333 /nfs/dbraw/zinc/75/43/33/346754333.db2.gz IFOKCEVGKPAOTG-SSDOTTSWSA-N 0 0 130.162 1.120 10 30 ADEERN C=Cc1cnn(CCC#N)c1 585142850 346754538 /nfs/dbraw/zinc/75/45/38/346754538.db2.gz FFRJKPPDYAYJDO-UHFFFAOYSA-N 0 0 147.181 1.440 10 30 ADEERN C#Cc1cnn(C[C@@H]2CCCO2)c1 585142749 346754541 /nfs/dbraw/zinc/75/45/41/346754541.db2.gz ATYYHGCYHAURLP-JTQLQIEISA-N 0 0 176.219 1.043 10 30 ADEERN C#Cc1cnn(CCC(C)C)c1 585142726 346754545 /nfs/dbraw/zinc/75/45/45/346754545.db2.gz CAERDFALCHKPJG-UHFFFAOYSA-N 0 0 162.236 1.911 10 30 ADEERN C=Cc1cnn(CC#CC)c1 585142946 346754554 /nfs/dbraw/zinc/75/45/54/346754554.db2.gz PIMCBXBLKYUIBM-UHFFFAOYSA-N 0 0 146.193 1.549 10 30 ADEERN C#Cc1cnn(CCOC(C)(C)C)c1 585142781 346754586 /nfs/dbraw/zinc/75/45/86/346754586.db2.gz WOMOVXAOEFCOED-UHFFFAOYSA-N 0 0 192.262 1.680 10 30 ADEERN C#Cc1cnn(CCC=C)c1 585142799 346754594 /nfs/dbraw/zinc/75/45/94/346754594.db2.gz BRPKHOIWTTZHES-UHFFFAOYSA-N 0 0 146.193 1.441 10 30 ADEERN C#Cc1cnn(C[C@@H]2CCCCO2)c1 585142835 346754630 /nfs/dbraw/zinc/75/46/30/346754630.db2.gz DLVAVDCSTADDIC-NSHDSACASA-N 0 0 190.246 1.434 10 30 ADEERN C#Cc1cnn(-c2ccccn2)c1 585142809 346754653 /nfs/dbraw/zinc/75/46/53/346754653.db2.gz ZUHHWXZAUHCGHP-UHFFFAOYSA-N 0 0 169.187 1.249 10 30 ADEERN C#Cc1cnn(CC2CCC2)c1 585142926 346754677 /nfs/dbraw/zinc/75/46/77/346754677.db2.gz JRLUDDNCOBLGPL-UHFFFAOYSA-N 0 0 160.220 1.665 10 30 ADEERN C=CCCCn1cc(CCCO)cn1 585142769 346754731 /nfs/dbraw/zinc/75/47/31/346754731.db2.gz SEILNZREHNQFQA-UHFFFAOYSA-N 0 0 194.278 1.774 10 30 ADEERN C#Cc1cnn(C[C@H]2CCCCO2)c1 585142833 346754736 /nfs/dbraw/zinc/75/47/36/346754736.db2.gz DLVAVDCSTADDIC-LLVKDONJSA-N 0 0 190.246 1.434 10 30 ADEERN C#Cc1cnn(CC=C)c1 585142797 346754748 /nfs/dbraw/zinc/75/47/48/346754748.db2.gz GAXKUUNYCOKBLJ-UHFFFAOYSA-N 0 0 132.166 1.050 10 30 ADEERN C#Cc1cnn(CCCC)c1 585142945 346754763 /nfs/dbraw/zinc/75/47/63/346754763.db2.gz OVUYFNBYADKOIH-UHFFFAOYSA-N 0 0 148.209 1.665 10 30 ADEERN C#CCCCn1cc(C#C)cn1 585142828 346754835 /nfs/dbraw/zinc/75/48/35/346754835.db2.gz DCBABHWBQLBNFN-UHFFFAOYSA-N 0 0 158.204 1.278 10 30 ADEERN C#CCCCn1cc(C=O)cn1 585142826 346754840 /nfs/dbraw/zinc/75/48/40/346754840.db2.gz CWUWUPFJCAMJQH-UHFFFAOYSA-N 0 0 162.192 1.109 10 30 ADEERN C#Cc1cnn(CC=C(C)C)c1 585142934 346754850 /nfs/dbraw/zinc/75/48/50/346754850.db2.gz KCMPFKJKWBLCRS-UHFFFAOYSA-N 0 0 160.220 1.831 10 30 ADEERN C#CCCCn1cc(CCCO)cn1 585142752 346754854 /nfs/dbraw/zinc/75/48/54/346754854.db2.gz AUFBHFDJQZMICH-UHFFFAOYSA-N 0 0 192.262 1.221 10 30 ADEERN C#CCn1cc(C=C)cn1 585142823 346754894 /nfs/dbraw/zinc/75/48/94/346754894.db2.gz HBKNPERNGHGLTG-UHFFFAOYSA-N 0 0 132.166 1.159 10 30 ADEERN C#Cc1cnn(C[C@H]2CCCOC2)c1 585142800 346754910 /nfs/dbraw/zinc/75/49/10/346754910.db2.gz BSMROFLZDSFWND-LLVKDONJSA-N 0 0 190.246 1.291 10 30 ADEERN C#Cc1cnn(C[C@H]2CCCO2)c1 585142751 346754937 /nfs/dbraw/zinc/75/49/37/346754937.db2.gz ATYYHGCYHAURLP-SNVBAGLBSA-N 0 0 176.219 1.043 10 30 ADEERN C=CCn1cc(C=C)cn1 585142942 346754944 /nfs/dbraw/zinc/75/49/44/346754944.db2.gz OTKDIPCGFHHWIV-UHFFFAOYSA-N 0 0 134.182 1.712 10 30 ADEERN C=CCCn1cc(C=O)cn1 585142891 346754971 /nfs/dbraw/zinc/75/49/71/346754971.db2.gz HDIQGQRIMUNXRJ-UHFFFAOYSA-N 0 0 150.181 1.272 10 30 ADEERN C#Cc1cnn(C[C@@H]2CCCOC2)c1 585142801 346754982 /nfs/dbraw/zinc/75/49/82/346754982.db2.gz BSMROFLZDSFWND-NSHDSACASA-N 0 0 190.246 1.291 10 30 ADEERN C=CCCn1cc(CCCO)cn1 585142862 346754998 /nfs/dbraw/zinc/75/49/98/346754998.db2.gz GBDUHINYFXNCCK-UHFFFAOYSA-N 0 0 180.251 1.384 10 30 ADEERN Cc1cc(C#C[C@@H](C)O)ncc1F 585143492 346755663 /nfs/dbraw/zinc/75/56/63/346755663.db2.gz AMSHOQCKERDKGM-MRVPVSSYSA-N 0 0 179.194 1.261 10 30 ADEERN C#CCCC(C)(C)C(=O)OC 585143265 346755624 /nfs/dbraw/zinc/75/56/24/346755624.db2.gz RABWYUXEQNFGGV-UHFFFAOYSA-N 0 0 154.209 1.599 10 30 ADEERN Cc1cc(C#C[C@H](C)O)ncc1F 585143495 346755654 /nfs/dbraw/zinc/75/56/54/346755654.db2.gz AMSHOQCKERDKGM-QMMMGPOBSA-N 0 0 179.194 1.261 10 30 ADEERN C#CC(C)(C)[C@H]1CCOC1 585143294 346755660 /nfs/dbraw/zinc/75/56/60/346755660.db2.gz VYTSSVNKQMJWQM-QMMMGPOBSA-N 0 0 138.210 1.682 10 30 ADEERN C#CC(C)(C)[C@@H]1CCOC1 585143293 346755668 /nfs/dbraw/zinc/75/56/68/346755668.db2.gz VYTSSVNKQMJWQM-MRVPVSSYSA-N 0 0 138.210 1.682 10 30 ADEERN CC(C)(C)C#Cc1cnccn1 585143520 346755684 /nfs/dbraw/zinc/75/56/84/346755684.db2.gz BFZGEBVJUFNMNG-UHFFFAOYSA-N 0 0 160.220 1.874 10 30 ADEERN N#Cc1cccnc1C#CC1CC1 585143538 346755695 /nfs/dbraw/zinc/75/56/95/346755695.db2.gz BTHQQTLBIPTLQB-UHFFFAOYSA-N 0 0 168.199 1.715 10 30 ADEERN CCOC(=O)C#Cc1cc(C)ccn1 585143486 346755703 /nfs/dbraw/zinc/75/57/03/346755703.db2.gz ADMHTCDGBCWPRR-UHFFFAOYSA-N 0 0 189.214 1.305 10 30 ADEERN Cc1ncnc(C#CC2CC2)c1C 585143597 346755719 /nfs/dbraw/zinc/75/57/19/346755719.db2.gz CQAPKIZKBYHNAW-UHFFFAOYSA-N 0 0 172.231 1.855 10 30 ADEERN Cc1ccnc(C#CC2CC2)n1 585143512 346755742 /nfs/dbraw/zinc/75/57/42/346755742.db2.gz AVLXJOODGYTNBD-UHFFFAOYSA-N 0 0 158.204 1.547 10 30 ADEERN CC(=O)c1ccccc1C#C[C@@H](C)O 585143487 346755771 /nfs/dbraw/zinc/75/57/71/346755771.db2.gz AGDDOOYPNYPHFH-SECBINFHSA-N 0 0 188.226 1.622 10 30 ADEERN CCOC(=O)C#Cc1nc(C)cs1 585143507 346755781 /nfs/dbraw/zinc/75/57/81/346755781.db2.gz AUNCZNHDCCVRSQ-UHFFFAOYSA-N 0 0 195.243 1.366 10 30 ADEERN C[C@@H](O)C#Cc1cccc2ncccc12 585143596 346755784 /nfs/dbraw/zinc/75/57/84/346755784.db2.gz CPKVIGYVNQOQJN-SNVBAGLBSA-N 0 0 197.237 1.967 10 30 ADEERN Cc1cc(C#CC2CC2)nc(C)n1 585143484 346755793 /nfs/dbraw/zinc/75/57/93/346755793.db2.gz AAJJSZORWIGOCP-UHFFFAOYSA-N 0 0 172.231 1.855 10 30 ADEERN C[C@H](O)C#Cc1cccc2ncccc12 585143593 346755827 /nfs/dbraw/zinc/75/58/27/346755827.db2.gz CPKVIGYVNQOQJN-JTQLQIEISA-N 0 0 197.237 1.967 10 30 ADEERN C[C@@H](O)C#Cc1csc(C=O)c1 585143516 346755850 /nfs/dbraw/zinc/75/58/50/346755850.db2.gz AWMKUQMRLZZOGP-SSDOTTSWSA-N 0 0 180.228 1.293 10 30 ADEERN C#CCCCC(C)(C)CO 585143248 346755859 /nfs/dbraw/zinc/75/58/59/346755859.db2.gz OBJWFHJBZDKDJS-UHFFFAOYSA-N 0 0 140.226 1.808 10 30 ADEERN CC(=O)c1ccccc1C#C[C@H](C)O 585143488 346755873 /nfs/dbraw/zinc/75/58/73/346755873.db2.gz AGDDOOYPNYPHFH-VIFPVBQESA-N 0 0 188.226 1.622 10 30 ADEERN C[C@H](O)C#Cc1csc(C=O)c1 585143517 346755886 /nfs/dbraw/zinc/75/58/86/346755886.db2.gz AWMKUQMRLZZOGP-ZETCQYMHSA-N 0 0 180.228 1.293 10 30 ADEERN C(#CC1CC1)c1nncs1 585143684 346756173 /nfs/dbraw/zinc/75/61/73/346756173.db2.gz GNXDOINUGMUCBJ-UHFFFAOYSA-N 0 0 150.206 1.300 10 30 ADEERN COc1ccnc(C#CC(C)(C)C)n1 585143871 346756440 /nfs/dbraw/zinc/75/64/40/346756440.db2.gz QVQUVCPTSQGLFH-UHFFFAOYSA-N 0 0 190.246 1.883 10 30 ADEERN CCc1ncnc(C#CC2CC2)c1F 585143886 346756462 /nfs/dbraw/zinc/75/64/62/346756462.db2.gz RNGHOGDOSLTTSJ-UHFFFAOYSA-N 0 0 190.221 1.940 10 30 ADEERN CCOC(=O)C#Cc1ncccc1F 585143900 346756484 /nfs/dbraw/zinc/75/64/84/346756484.db2.gz RSSSCWORUIKJFL-UHFFFAOYSA-N 0 0 193.177 1.135 10 30 ADEERN C[C@H](O)C#Cc1ccc(C2CC2)nn1 585143868 346756493 /nfs/dbraw/zinc/75/64/93/346756493.db2.gz QRUSCDZHGXECKN-QMMMGPOBSA-N 0 0 188.230 1.086 10 30 ADEERN CCOC(=O)C#Cc1nccs1 585143843 346756504 /nfs/dbraw/zinc/75/65/04/346756504.db2.gz PVLDLCHIIQOGTE-UHFFFAOYSA-N 0 0 181.216 1.058 10 30 ADEERN Cc1cnc(C#C[C@@H](C)O)c(F)c1 585143855 346756520 /nfs/dbraw/zinc/75/65/20/346756520.db2.gz QJBNUYCKTJPWGL-MRVPVSSYSA-N 0 0 179.194 1.261 10 30 ADEERN Cc1nnc(C#CC2CC2)s1 585143861 346756578 /nfs/dbraw/zinc/75/65/78/346756578.db2.gz QMUQLQGZVRNVKX-UHFFFAOYSA-N 0 0 164.233 1.608 10 30 ADEERN N#Cc1cccc(C#CC2CC2)n1 585143911 346756583 /nfs/dbraw/zinc/75/65/83/346756583.db2.gz SKPUKBIODMEYAQ-UHFFFAOYSA-N 0 0 168.199 1.715 10 30 ADEERN C[C@@H](O)C#Cc1ccc(C2CC2)nn1 585143867 346756594 /nfs/dbraw/zinc/75/65/94/346756594.db2.gz QRUSCDZHGXECKN-MRVPVSSYSA-N 0 0 188.230 1.086 10 30 ADEERN Cc1cnc(C#C[C@H](C)O)c(F)c1 585143856 346756606 /nfs/dbraw/zinc/75/66/06/346756606.db2.gz QJBNUYCKTJPWGL-QMMMGPOBSA-N 0 0 179.194 1.261 10 30 ADEERN Nc1ccc(C#CCCO)cc1F 585144081 346757101 /nfs/dbraw/zinc/75/71/01/346757101.db2.gz BMNMYVSGIRRVPG-UHFFFAOYSA-N 0 0 179.194 1.142 10 30 ADEERN C[C@@H](O)C#Cc1cc(C2CC2)ncn1 585144135 346757113 /nfs/dbraw/zinc/75/71/13/346757113.db2.gz COLKWCOVYPCHSS-MRVPVSSYSA-N 0 0 188.230 1.086 10 30 ADEERN Cc1csc(C#C[C@@H](C)O)n1 585144039 346757122 /nfs/dbraw/zinc/75/71/22/346757122.db2.gz ALCWTVVWAAXBMX-SSDOTTSWSA-N 0 0 167.233 1.184 10 30 ADEERN C[C@H](O)C#Cc1cc(C2CC2)ncn1 585144136 346757129 /nfs/dbraw/zinc/75/71/29/346757129.db2.gz COLKWCOVYPCHSS-QMMMGPOBSA-N 0 0 188.230 1.086 10 30 ADEERN Cc1nccnc1C#CC1CC1 585144018 346757132 /nfs/dbraw/zinc/75/71/32/346757132.db2.gz ZNNMXCHDGIWUDG-UHFFFAOYSA-N 0 0 158.204 1.547 10 30 ADEERN CC(C)(C)C#Cc1cnc(C#N)nc1 585144017 346757136 /nfs/dbraw/zinc/75/71/36/346757136.db2.gz ZMYWIDXVAFGUMA-UHFFFAOYSA-N 0 0 185.230 1.746 10 30 ADEERN O=Cc1ccc(C#CC2CC2)nc1 585144140 346757146 /nfs/dbraw/zinc/75/71/46/346757146.db2.gz CTNMHLKNBBSQOH-UHFFFAOYSA-N 0 0 171.199 1.656 10 30 ADEERN C[C@H](O)C#Cc1ccnc(C2CC2)n1 585144058 346757149 /nfs/dbraw/zinc/75/71/49/346757149.db2.gz BBJACRXHEYTDES-QMMMGPOBSA-N 0 0 188.230 1.086 10 30 ADEERN Cc1csc(C#C[C@H](C)O)n1 585144040 346757165 /nfs/dbraw/zinc/75/71/65/346757165.db2.gz ALCWTVVWAAXBMX-ZETCQYMHSA-N 0 0 167.233 1.184 10 30 ADEERN Cc1cc(C)nc(C#CC2CC2)n1 585144021 346757189 /nfs/dbraw/zinc/75/71/89/346757189.db2.gz ZRARETJCAKSJHR-UHFFFAOYSA-N 0 0 172.231 1.855 10 30 ADEERN Cc1ccc(C#C[C@H](C)O)nc1 585144109 346757202 /nfs/dbraw/zinc/75/72/02/346757202.db2.gz BTMASEBWQWBJCX-VIFPVBQESA-N 0 0 161.204 1.122 10 30 ADEERN C[C@@H](O)C#Cc1ccc(F)c(C=O)c1 585144022 346757217 /nfs/dbraw/zinc/75/72/17/346757217.db2.gz ZSUDOXFHIVBTKX-MRVPVSSYSA-N 0 0 192.189 1.371 10 30 ADEERN C[C@H](O)C#Cc1ccc2ccccc2n1 585144117 346757220 /nfs/dbraw/zinc/75/72/20/346757220.db2.gz BVYAILUBDUKWJC-JTQLQIEISA-N 0 0 197.237 1.967 10 30 ADEERN Cc1nc(C#CCCO)ccc1F 585144047 346757230 /nfs/dbraw/zinc/75/72/30/346757230.db2.gz AOKOKHCLXNKWSW-UHFFFAOYSA-N 0 0 179.194 1.263 10 30 ADEERN C[C@H](O)C#Cc1ccc(F)cc1C=O 585144025 346757241 /nfs/dbraw/zinc/75/72/41/346757241.db2.gz ZYOFDTCLTQGQQA-QMMMGPOBSA-N 0 0 192.189 1.371 10 30 ADEERN C[C@@H](O)C#Cc1ccc(F)cc1C=O 585144024 346757244 /nfs/dbraw/zinc/75/72/44/346757244.db2.gz ZYOFDTCLTQGQQA-MRVPVSSYSA-N 0 0 192.189 1.371 10 30 ADEERN C[C@@H](O)C#Cc1ccnc(C2CC2)n1 585144057 346757245 /nfs/dbraw/zinc/75/72/45/346757245.db2.gz BBJACRXHEYTDES-MRVPVSSYSA-N 0 0 188.230 1.086 10 30 ADEERN Cc1ccc(C#C[C@@H](C)O)nc1 585144106 346757250 /nfs/dbraw/zinc/75/72/50/346757250.db2.gz BTMASEBWQWBJCX-SECBINFHSA-N 0 0 161.204 1.122 10 30 ADEERN C[C@H](O)C#Cc1ccc(F)c(C=O)c1 585144023 346757272 /nfs/dbraw/zinc/75/72/72/346757272.db2.gz ZSUDOXFHIVBTKX-QMMMGPOBSA-N 0 0 192.189 1.371 10 30 ADEERN N#Cc1nccnc1C#CC1CC1 585144008 346757277 /nfs/dbraw/zinc/75/72/77/346757277.db2.gz YYNGCCOKFZFBCT-UHFFFAOYSA-N 0 0 169.187 1.110 10 30 ADEERN Cc1cnc(C#CCCO)c(F)c1 585144035 346757294 /nfs/dbraw/zinc/75/72/94/346757294.db2.gz AHTGFHJRVZQQLV-UHFFFAOYSA-N 0 0 179.194 1.263 10 30 ADEERN C[C@@H](O)C#Cc1ccc2ccccc2n1 585144118 346757304 /nfs/dbraw/zinc/75/73/04/346757304.db2.gz BVYAILUBDUKWJC-SNVBAGLBSA-N 0 0 197.237 1.967 10 30 ADEERN Cn1cc(C#CC2CC2)cn1 585144014 346757308 /nfs/dbraw/zinc/75/73/08/346757308.db2.gz ZIIAZXCMACOZDK-UHFFFAOYSA-N 0 0 146.193 1.182 10 30 ADEERN C=C(C)[C@H](CO)S[C@H](C)CCO 590727097 346790310 /nfs/dbraw/zinc/79/03/10/346790310.db2.gz MUVHYINLJYOFRJ-BDAKNGLRSA-N 0 0 190.308 1.428 10 30 ADEERN C#Cc1cc(C)nc(C2CC2)n1 585144260 346757672 /nfs/dbraw/zinc/75/76/72/346757672.db2.gz JLOJHXBESVZSQZ-UHFFFAOYSA-N 0 0 158.204 1.644 10 30 ADEERN Cc1cc(F)cnc1C#CCCO 585144261 346757688 /nfs/dbraw/zinc/75/76/88/346757688.db2.gz HCFPRLZRLHZTFF-UHFFFAOYSA-N 0 0 179.194 1.263 10 30 ADEERN OCCC#Cc1ccc(C2CC2)nn1 585144381 346757705 /nfs/dbraw/zinc/75/77/05/346757705.db2.gz MTWVJFFRWHFFMN-UHFFFAOYSA-N 0 0 188.230 1.088 10 30 ADEERN C#Cc1cc(C2CC2)ncn1 585144481 346757725 /nfs/dbraw/zinc/75/77/25/346757725.db2.gz QMLBYJAYUWUHNX-UHFFFAOYSA-N 0 0 144.177 1.335 10 30 ADEERN Cc1ccnc(C#CCCO)c1 585144294 346757774 /nfs/dbraw/zinc/75/77/74/346757774.db2.gz JKMOMAOPDQRNFH-UHFFFAOYSA-N 0 0 161.204 1.124 10 30 ADEERN C#Cc1cnn(Cc2cccnc2)c1 585144413 346757801 /nfs/dbraw/zinc/75/78/01/346757801.db2.gz NTJRNNJGZSFOGB-UHFFFAOYSA-N 0 0 183.214 1.308 10 30 ADEERN Cc1cccc(C#CCCO)n1 585144286 346757900 /nfs/dbraw/zinc/75/79/00/346757900.db2.gz IXVUFQZTEZFSEO-UHFFFAOYSA-N 0 0 161.204 1.124 10 30 ADEERN O=Cc1cc(C#CCCO)ccc1F 585144297 346757982 /nfs/dbraw/zinc/75/79/82/346757982.db2.gz JOVATQFJDUCZHX-UHFFFAOYSA-N 0 0 192.189 1.372 10 30 ADEERN C#Cc1ncnc(C)c1C 585144356 346758004 /nfs/dbraw/zinc/75/80/04/346758004.db2.gz LFLOBQYVLOSDCI-UHFFFAOYSA-N 0 0 132.166 1.075 10 30 ADEERN C#Cc1ncnc2sccc12 585144491 346758009 /nfs/dbraw/zinc/75/80/09/346758009.db2.gz RSFPGLWJOXKPOC-UHFFFAOYSA-N 0 0 160.201 1.673 10 30 ADEERN Cc1cc(C#CCCO)ncc1F 585144434 346758014 /nfs/dbraw/zinc/75/80/14/346758014.db2.gz PABXXHNOZYFJJA-UHFFFAOYSA-N 0 0 179.194 1.263 10 30 ADEERN Cc1ccnc(C#C[C@H](C)O)c1 585144592 346758351 /nfs/dbraw/zinc/75/83/51/346758351.db2.gz UVJLNTWGHWCXKP-VIFPVBQESA-N 0 0 161.204 1.122 10 30 ADEERN CC(=O)c1ccc(C#CCCO)s1 585144594 346758366 /nfs/dbraw/zinc/75/83/66/346758366.db2.gz UXGPASIDWWGVOR-UHFFFAOYSA-N 0 0 194.255 1.685 10 30 ADEERN C[C@@H](O)C#Cc1cncc2ccccc12 585144665 346758369 /nfs/dbraw/zinc/75/83/69/346758369.db2.gz XNMJRGIPXXYLDL-SNVBAGLBSA-N 0 0 197.237 1.967 10 30 ADEERN O=Cc1ccc(C#CCCO)s1 585144600 346758373 /nfs/dbraw/zinc/75/83/73/346758373.db2.gz VFOXWWZEULNJLE-UHFFFAOYSA-N 0 0 180.228 1.295 10 30 ADEERN C#Cc1nnc(C2CC2)s1 585144641 346758403 /nfs/dbraw/zinc/75/84/03/346758403.db2.gz ZLYXOWCNZRFWEM-UHFFFAOYSA-N 0 0 150.206 1.397 10 30 ADEERN O=Cc1ccc(F)c(C#CCCO)c1 585144602 346758420 /nfs/dbraw/zinc/75/84/20/346758420.db2.gz VHBKINPNVUKJHH-UHFFFAOYSA-N 0 0 192.189 1.372 10 30 ADEERN OCCC#Cc1nccc2occc12 585144649 346758429 /nfs/dbraw/zinc/75/84/29/346758429.db2.gz WUBVQOVVHCLCML-UHFFFAOYSA-N 0 0 187.198 1.562 10 30 ADEERN C#Cc1cnc(N(CC)CC)nc1 585144613 346758435 /nfs/dbraw/zinc/75/84/35/346758435.db2.gz XPXWQQSCCUWJNH-UHFFFAOYSA-N 0 0 175.235 1.304 10 30 ADEERN O=Cc1cc(C#CCCO)cs1 585144593 346758439 /nfs/dbraw/zinc/75/84/39/346758439.db2.gz UWIWFJBGLUGWFZ-UHFFFAOYSA-N 0 0 180.228 1.295 10 30 ADEERN Cc1ccnc(C#C[C@@H](C)O)c1 585144590 346758444 /nfs/dbraw/zinc/75/84/44/346758444.db2.gz UVJLNTWGHWCXKP-SECBINFHSA-N 0 0 161.204 1.122 10 30 ADEERN Cc1csc(C#CCCO)n1 585144556 346758450 /nfs/dbraw/zinc/75/84/50/346758450.db2.gz SBILTHIWHODMEC-UHFFFAOYSA-N 0 0 167.233 1.185 10 30 ADEERN CC(C)(O)C#Cc1csc(C=O)c1 585144808 346758822 /nfs/dbraw/zinc/75/88/22/346758822.db2.gz GZMUEPDIDRJHPT-UHFFFAOYSA-N 0 0 194.255 1.683 10 30 ADEERN OCC#Cc1nccc2occc12 585144825 346758875 /nfs/dbraw/zinc/75/88/75/346758875.db2.gz IEPXBQHZFSENRV-UHFFFAOYSA-N 0 0 173.171 1.172 10 30 ADEERN Cc1csc(C#CC(C)(C)O)n1 585144821 346758882 /nfs/dbraw/zinc/75/88/82/346758882.db2.gz HWKDRNYTFVUSIU-UHFFFAOYSA-N 0 0 181.260 1.574 10 30 ADEERN N#Cc1cccnc1C#CCCCO 585144784 346758927 /nfs/dbraw/zinc/75/89/27/346758927.db2.gz FBTXMAGXAXKTLR-UHFFFAOYSA-N 0 0 186.214 1.077 10 30 ADEERN CCc1cc(C#CC(C)(C)O)ncn1 585144774 346758967 /nfs/dbraw/zinc/75/89/67/346758967.db2.gz DLTCMSGFSHUMIS-UHFFFAOYSA-N 0 0 190.246 1.161 10 30 ADEERN Cc1nc(C#CC(C)(C)O)ccc1F 585144766 346758977 /nfs/dbraw/zinc/75/89/77/346758977.db2.gz CVORTXMWKDWSNR-UHFFFAOYSA-N 0 0 193.221 1.652 10 30 ADEERN CC(C)(O)C#Cc1ncccc1F 585144800 346758983 /nfs/dbraw/zinc/75/89/83/346758983.db2.gz GMAGLIVVNYLFQR-UHFFFAOYSA-N 0 0 179.194 1.343 10 30 ADEERN CCc1cnc(C#CC(C)(C)O)nc1 585144785 346759001 /nfs/dbraw/zinc/75/90/01/346759001.db2.gz FDRCOKSOMPVOOB-UHFFFAOYSA-N 0 0 190.246 1.161 10 30 ADEERN O=Cc1cc(C#CCCCO)cs1 585144772 346759017 /nfs/dbraw/zinc/75/90/17/346759017.db2.gz DIFWBDPVNNIGNK-UHFFFAOYSA-N 0 0 194.255 1.685 10 30 ADEERN COCC#Cc1cnccc1C 585145410 346760071 /nfs/dbraw/zinc/76/00/71/346760071.db2.gz RZXHCEIBMDIINJ-UHFFFAOYSA-N 0 0 161.204 1.388 10 30 ADEERN N#Cc1ccc(C#CCCCO)nc1 585144823 346759031 /nfs/dbraw/zinc/75/90/31/346759031.db2.gz HZVNESZYKDAMGA-UHFFFAOYSA-N 0 0 186.214 1.077 10 30 ADEERN OCCCC#Cc1ncccc1F 585144811 346759036 /nfs/dbraw/zinc/75/90/36/346759036.db2.gz HGGROMDAZAKDEX-UHFFFAOYSA-N 0 0 179.194 1.345 10 30 ADEERN CC(C)(C)c1ccc(C#CCO)nn1 585144840 346759063 /nfs/dbraw/zinc/75/90/63/346759063.db2.gz JAJVPVBSEWAZOE-UHFFFAOYSA-N 0 0 190.246 1.118 10 30 ADEERN Cc1ccnc(C#CCCCO)c1 585144799 346759067 /nfs/dbraw/zinc/75/90/67/346759067.db2.gz GLGWGTFDBXJCHZ-UHFFFAOYSA-N 0 0 175.231 1.514 10 30 ADEERN CCc1cnc(C#CCOC)nc1 585145381 346760165 /nfs/dbraw/zinc/76/01/65/346760165.db2.gz PWXDIZVHTFIUEX-UHFFFAOYSA-N 0 0 176.219 1.037 10 30 ADEERN Cc1csc(C#CCCCO)n1 585144987 346759303 /nfs/dbraw/zinc/75/93/03/346759303.db2.gz RDGJEJQOFWSHIC-UHFFFAOYSA-N 0 0 181.260 1.576 10 30 ADEERN COCC#Cc1nc(C)cs1 585145020 346759309 /nfs/dbraw/zinc/75/93/09/346759309.db2.gz BUADSZKODKOIEE-UHFFFAOYSA-N 0 0 167.233 1.449 10 30 ADEERN Cc1ncnc(C#CCCCO)c1C 585144975 346759363 /nfs/dbraw/zinc/75/93/63/346759363.db2.gz QJQSYEXSCJGSLS-UHFFFAOYSA-N 0 0 190.246 1.217 10 30 ADEERN Cc1ncnc(C#CC(C)(C)O)c1C 585144958 346759388 /nfs/dbraw/zinc/75/93/88/346759388.db2.gz PCONAHMVHFUESP-UHFFFAOYSA-N 0 0 190.246 1.216 10 30 ADEERN Cc1cccc(C#CCn2ccnc2)n1 585144995 346759456 /nfs/dbraw/zinc/75/94/56/346759456.db2.gz BMVVBGKHFYVDFU-UHFFFAOYSA-N 0 0 197.241 1.638 10 30 ADEERN Cc1cc(C#CC(C)(C)O)ncc1F 585144988 346759468 /nfs/dbraw/zinc/75/94/68/346759468.db2.gz RJAHGJGJUUEPBR-UHFFFAOYSA-N 0 0 193.221 1.652 10 30 ADEERN C(#Cc1nncs1)c1ccccc1 585144956 346759473 /nfs/dbraw/zinc/75/94/73/346759473.db2.gz OZVLCFFQPFBQOF-UHFFFAOYSA-N 0 0 186.239 1.938 10 30 ADEERN CC(C)(O)C#Cc1ccc(C=O)cn1 585145005 346759484 /nfs/dbraw/zinc/75/94/84/346759484.db2.gz RQRSDUIKKKUOOM-UHFFFAOYSA-N 0 0 189.214 1.017 10 30 ADEERN N#Cc1cccc(C#CCCCO)n1 585144968 346759493 /nfs/dbraw/zinc/75/94/93/346759493.db2.gz QFUVACXPYLOTHZ-UHFFFAOYSA-N 0 0 186.214 1.077 10 30 ADEERN Cc1nc(C#CCCCO)ccc1F 585144926 346759496 /nfs/dbraw/zinc/75/94/96/346759496.db2.gz NSCWSTAEXKXNFR-UHFFFAOYSA-N 0 0 193.221 1.653 10 30 ADEERN OCCCC#Cc1ccc(F)cn1 585144981 346759524 /nfs/dbraw/zinc/75/95/24/346759524.db2.gz QQSJJZQRPOEEIZ-UHFFFAOYSA-N 0 0 179.194 1.345 10 30 ADEERN C#Cc1ncnc2ccccc12 585144957 346759557 /nfs/dbraw/zinc/75/95/57/346759557.db2.gz BGTILOPETRYYJI-UHFFFAOYSA-N 0 0 154.172 1.611 10 30 ADEERN COCC#Cc1csc(C=O)c1 585144994 346759567 /nfs/dbraw/zinc/75/95/67/346759567.db2.gz BMRPHJYDWVYTBT-UHFFFAOYSA-N 0 0 180.228 1.559 10 30 ADEERN Cc1ccncc1C#CCn1ccnc1 585144941 346759575 /nfs/dbraw/zinc/75/95/75/346759575.db2.gz BALHBSCPXHIDQL-UHFFFAOYSA-N 0 0 197.241 1.638 10 30 ADEERN O=Cc1ccc(C#CCCCO)s1 585145102 346759868 /nfs/dbraw/zinc/75/98/68/346759868.db2.gz XNANAGSLQCDKFY-UHFFFAOYSA-N 0 0 194.255 1.685 10 30 ADEERN O=Cc1cccc(C#CCCCO)c1 585145105 346759886 /nfs/dbraw/zinc/75/98/86/346759886.db2.gz XOUAORONJMGHHU-UHFFFAOYSA-N 0 0 188.226 1.623 10 30 ADEERN C(#Cc1cccs1)Cn1cccn1 585145389 346760077 /nfs/dbraw/zinc/76/00/77/346760077.db2.gz QKEZHFWKGTWCFY-UHFFFAOYSA-N 0 0 188.255 1.996 10 30 ADEERN Cc1nccnc1C#CCn1cccn1 585145418 346760089 /nfs/dbraw/zinc/76/00/89/346760089.db2.gz SRRGBQXORJQIRF-UHFFFAOYSA-N 0 0 198.229 1.033 10 30 ADEERN COCC#Cc1ncnc(C)c1C 585145383 346760094 /nfs/dbraw/zinc/76/00/94/346760094.db2.gz QCDDYWGFHDQHDT-UHFFFAOYSA-N 0 0 176.219 1.091 10 30 ADEERN CCc1ncnc(C#CCOC)c1F 585145370 346760106 /nfs/dbraw/zinc/76/01/06/346760106.db2.gz PIKUGVTWSIXTCM-UHFFFAOYSA-N 0 0 194.209 1.176 10 30 ADEERN COCC#Cc1cc(C=O)ccc1F 585145375 346760113 /nfs/dbraw/zinc/76/01/13/346760113.db2.gz PPUDNYJNDUTJLO-UHFFFAOYSA-N 0 0 192.189 1.636 10 30 ADEERN Cc1ccc(C#CCn2cccn2)nn1 585145422 346760139 /nfs/dbraw/zinc/76/01/39/346760139.db2.gz TYTKTXSKHZZKGK-UHFFFAOYSA-N 0 0 198.229 1.033 10 30 ADEERN C(#Cc1nccs1)Cn1cccn1 585145382 346760144 /nfs/dbraw/zinc/76/01/44/346760144.db2.gz PXSXOAWXXAKSFA-UHFFFAOYSA-N 0 0 189.243 1.391 10 30 ADEERN COCC#Cc1ccc(C=O)s1 585145416 346760147 /nfs/dbraw/zinc/76/01/47/346760147.db2.gz SNJUZPHPXPFJCG-UHFFFAOYSA-N 0 0 180.228 1.559 10 30 ADEERN C(#Cc1cccs1)Cn1ccnc1 585145365 346760157 /nfs/dbraw/zinc/76/01/57/346760157.db2.gz PCOFICGNLXRCDD-UHFFFAOYSA-N 0 0 188.255 1.996 10 30 ADEERN COCC#Cc1cccc(C(C)=O)c1 585145405 346760169 /nfs/dbraw/zinc/76/01/69/346760169.db2.gz RMAJXRITYJEWNR-UHFFFAOYSA-N 0 0 188.226 1.887 10 30 ADEERN COCC#Cc1nc(C)cc(C)n1 585145384 346760180 /nfs/dbraw/zinc/76/01/80/346760180.db2.gz QEUATXZGMFSUNL-UHFFFAOYSA-N 0 0 176.219 1.091 10 30 ADEERN C(#Cc1ccccn1)Cn1ccnc1 585145341 346760204 /nfs/dbraw/zinc/76/02/04/346760204.db2.gz OJFIGMRLTJNXQR-UHFFFAOYSA-N 0 0 183.214 1.330 10 30 ADEERN Cc1ccnc(C#CCn2cccn2)c1 585145390 346760218 /nfs/dbraw/zinc/76/02/18/346760218.db2.gz QKPZVKYDRNDAFY-UHFFFAOYSA-N 0 0 197.241 1.638 10 30 ADEERN Nc1ccccc1C#CCn1cccn1 585145404 346760237 /nfs/dbraw/zinc/76/02/37/346760237.db2.gz RLSZSLFWUZFETP-UHFFFAOYSA-N 0 0 197.241 1.517 10 30 ADEERN N#Cc1c[nH]c2c(F)ccnc12 585655973 346760793 /nfs/dbraw/zinc/76/07/93/346760793.db2.gz RIDXCBAHLVCMOC-UHFFFAOYSA-N 0 0 161.139 1.574 10 30 ADEERN N#Cc1cnc2n(Cl)cccc1-2 585656082 346760824 /nfs/dbraw/zinc/76/08/24/346760824.db2.gz FEKKAGUSOHXUEX-UHFFFAOYSA-N 0 0 177.594 1.861 10 30 ADEERN CC(C)OCCCN1CC(C)(C#N)C1 585716521 346761273 /nfs/dbraw/zinc/76/12/73/346761273.db2.gz FKHHEMZDHHYPPI-UHFFFAOYSA-N 0 0 196.294 1.647 10 30 ADEERN CC(C)=CCOc1cnc(C#N)nc1 585732379 346761387 /nfs/dbraw/zinc/76/13/87/346761387.db2.gz CZZRANORYIPZIU-UHFFFAOYSA-N 0 0 189.218 1.693 10 30 ADEERN N#CCNC(=O)c1cc[nH]c1C1CC1 585698822 346761472 /nfs/dbraw/zinc/76/14/72/346761472.db2.gz UBGQSAFLDVAFSH-UHFFFAOYSA-N 0 0 189.218 1.145 10 30 ADEERN C[C@@H]1C[C@H]1NC(=O)NCCCCC#N 585744771 346761497 /nfs/dbraw/zinc/76/14/97/346761497.db2.gz BWDAAIBIDXOZSF-RKDXNWHRSA-N 0 0 195.266 1.388 10 30 ADEERN N#CCCCN1Cc2cccnc2C1 585716575 346761545 /nfs/dbraw/zinc/76/15/45/346761545.db2.gz QZFJNSHPGMPVLE-UHFFFAOYSA-N 0 0 187.246 1.701 10 30 ADEERN COC(=O)[C@@H](CC(C)C)N(C)CC#N 586762550 346762745 /nfs/dbraw/zinc/76/27/45/346762745.db2.gz QXNPATUFVNRTAQ-SECBINFHSA-N 0 0 198.266 1.029 10 30 ADEERN COC(=O)[C@H](CC(C)C)N(C)CC#N 586762551 346762848 /nfs/dbraw/zinc/76/28/48/346762848.db2.gz QXNPATUFVNRTAQ-VIFPVBQESA-N 0 0 198.266 1.029 10 30 ADEERN N#Cc1ncc(OCCCCF)cn1 586203538 346762905 /nfs/dbraw/zinc/76/29/05/346762905.db2.gz IDDKDSRMYSCQSI-UHFFFAOYSA-N 0 0 195.197 1.477 10 30 ADEERN C=CCN(C)[C@@H](CC(C)C)C(=O)OC 586770046 346763059 /nfs/dbraw/zinc/76/30/59/346763059.db2.gz XXDFIAQXYAVLAH-JTQLQIEISA-N 0 0 199.294 1.692 10 30 ADEERN CCN(CC#N)C(=O)[C@](C)(C#N)CC 586752834 346763092 /nfs/dbraw/zinc/76/30/92/346763092.db2.gz GFFSXYMFGBSZEZ-JTQLQIEISA-N 0 0 193.250 1.298 10 30 ADEERN CCN(CC#N)C(=O)[C@@](C)(C#N)CC 586752835 346763165 /nfs/dbraw/zinc/76/31/65/346763165.db2.gz GFFSXYMFGBSZEZ-SNVBAGLBSA-N 0 0 193.250 1.298 10 30 ADEERN CC[C@@](C)(C#N)C(=O)N1CC(C)(F)C1 586816502 346763467 /nfs/dbraw/zinc/76/34/67/346763467.db2.gz VOBPKLOZCLAVNP-VIFPVBQESA-N 0 0 198.241 1.497 10 30 ADEERN CC[C@](C)(C#N)C(=O)N1[C@@H](C)C[C@H]1C 586816451 346763512 /nfs/dbraw/zinc/76/35/12/346763512.db2.gz NMYDZZHQDJMCHI-WCABBAIRSA-N 0 0 194.278 1.936 10 30 ADEERN CC[C@](C)(C#N)C(=O)N1[C@@H](C)C[C@@H]1C 586816448 346763543 /nfs/dbraw/zinc/76/35/43/346763543.db2.gz NMYDZZHQDJMCHI-ATZCPNFKSA-N 0 0 194.278 1.936 10 30 ADEERN CC[C@@](C)(C#N)C(=O)N1[C@@H](C)C[C@H]1C 586816450 346763655 /nfs/dbraw/zinc/76/36/55/346763655.db2.gz NMYDZZHQDJMCHI-NGZCFLSTSA-N 0 0 194.278 1.936 10 30 ADEERN CC[C@](C)(C#N)C(=O)N1CC(C)(F)C1 586816501 346763709 /nfs/dbraw/zinc/76/37/09/346763709.db2.gz VOBPKLOZCLAVNP-SECBINFHSA-N 0 0 198.241 1.497 10 30 ADEERN CC(C)OC(=O)c1cc(C#N)ccn1 586842769 346763764 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C[C@H](C#N)CNC(=O)N[C@@H]1CC[C@@H]1C 588650681 346766623 /nfs/dbraw/zinc/76/66/23/346766623.db2.gz HZAUQMSDAUGLBR-HRDYMLBCSA-N 0 0 195.266 1.244 10 30 ADEERN C[C@H](C#N)CNC(=O)N[C@@H]1CC[C@H]1C 588650682 346766730 /nfs/dbraw/zinc/76/67/30/346766730.db2.gz HZAUQMSDAUGLBR-IWSPIJDZSA-N 0 0 195.266 1.244 10 30 ADEERN C=CCCC(=O)N(C)C[C@H]1CCCO1 588231501 346766698 /nfs/dbraw/zinc/76/66/98/346766698.db2.gz RLWOVXQLNGGDDG-SNVBAGLBSA-N 0 0 197.278 1.590 10 30 ADEERN C[C@H](C#N)CNC(=O)N[C@H]1CC[C@H]1C 588650680 346766715 /nfs/dbraw/zinc/76/67/15/346766715.db2.gz HZAUQMSDAUGLBR-HLTSFMKQSA-N 0 0 195.266 1.244 10 30 ADEERN C=CCCC(=O)N(C)C[C@@H]1CCCO1 588231500 346766784 /nfs/dbraw/zinc/76/67/84/346766784.db2.gz RLWOVXQLNGGDDG-JTQLQIEISA-N 0 0 197.278 1.590 10 30 ADEERN C[C@H](C#N)C(=O)NCCC1(F)CCC1 588775686 346767243 /nfs/dbraw/zinc/76/72/43/346767243.db2.gz BGXCZPRDKVBVGT-MRVPVSSYSA-N 0 0 198.241 1.545 10 30 ADEERN C=CCN(C)c1ccncc1[N+](=O)[O-] 588825816 346767380 /nfs/dbraw/zinc/76/73/80/346767380.db2.gz MWEBOIIWUVGLRF-UHFFFAOYSA-N 0 0 193.206 1.612 10 30 ADEERN C[C@@H](C#N)C(=O)NCCC1(F)CCC1 588775691 346767500 /nfs/dbraw/zinc/76/75/00/346767500.db2.gz BGXCZPRDKVBVGT-QMMMGPOBSA-N 0 0 198.241 1.545 10 30 ADEERN N#Cc1cnn(CCOC2CCC2)c1 588880102 346767508 /nfs/dbraw/zinc/76/75/08/346767508.db2.gz ALKPEMMKPFRCPS-UHFFFAOYSA-N 0 0 191.234 1.324 10 30 ADEERN CC1CN(C(=O)CCCCCC#N)C1 588722121 346767754 /nfs/dbraw/zinc/76/77/54/346767754.db2.gz FCOQQKPTLAWSAZ-UHFFFAOYSA-N 0 0 194.278 1.939 10 30 ADEERN CCN(CC#N)Cc1c(C)cnn1C 589159350 346769537 /nfs/dbraw/zinc/76/95/37/346769537.db2.gz HSYMSZYOOVDYJE-UHFFFAOYSA-N 0 0 192.266 1.074 10 30 ADEERN C[C@@H](C#N)CNC(=O)C1(CCF)CC1 589435984 346770079 /nfs/dbraw/zinc/77/00/79/346770079.db2.gz JBEXTTVLYNQRLF-QMMMGPOBSA-N 0 0 198.241 1.402 10 30 ADEERN C[C@H](CC#N)NC(=O)C1(CCF)CC1 589358341 346770198 /nfs/dbraw/zinc/77/01/98/346770198.db2.gz RZNRBKVOZYEBRK-MRVPVSSYSA-N 0 0 198.241 1.545 10 30 ADEERN CC(C)(C#N)NC(=O)C1(CCF)CC1 589309244 346770213 /nfs/dbraw/zinc/77/02/13/346770213.db2.gz WUKODGLPMXKFAK-UHFFFAOYSA-N 0 0 198.241 1.545 10 30 ADEERN CN(CCC#N)C(=O)C1(CCF)CC1 589258124 346770290 /nfs/dbraw/zinc/77/02/90/346770290.db2.gz PPQIRMSCNQSJSF-UHFFFAOYSA-N 0 0 198.241 1.498 10 30 ADEERN C[C@@H](CC#N)NC(=O)C1(CCF)CC1 589358342 346770341 /nfs/dbraw/zinc/77/03/41/346770341.db2.gz RZNRBKVOZYEBRK-QMMMGPOBSA-N 0 0 198.241 1.545 10 30 ADEERN C[C@H](C#N)CNC(=O)C1(CCF)CC1 589435983 346770441 /nfs/dbraw/zinc/77/04/41/346770441.db2.gz JBEXTTVLYNQRLF-MRVPVSSYSA-N 0 0 198.241 1.402 10 30 ADEERN Cc1c[nH]nc1CN(C)C[C@H](C)C#N 589496112 346770786 /nfs/dbraw/zinc/77/07/86/346770786.db2.gz SQDZBZVMEAJQNX-MRVPVSSYSA-N 0 0 192.266 1.310 10 30 ADEERN Cc1c[nH]nc1CN(C)[C@H](C)CC#N 589498551 346770800 /nfs/dbraw/zinc/77/08/00/346770800.db2.gz ZNVSYYJRLRPCQT-SECBINFHSA-N 0 0 192.266 1.452 10 30 ADEERN CC[C@H](C#N)NC(=O)C1(CCF)CC1 589617379 346770921 /nfs/dbraw/zinc/77/09/21/346770921.db2.gz 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C=CCN(CCC#N)C[C@@H](C)COC 590050744 346776503 /nfs/dbraw/zinc/77/65/03/346776503.db2.gz YVYXCHPHEWUWGA-LLVKDONJSA-N 0 0 196.294 1.671 10 30 ADEERN CCN(CC#N)C(=O)[C@H]1C[C@@H]1C1CC1 590108756 346776903 /nfs/dbraw/zinc/77/69/03/346776903.db2.gz HSNYZYKPYHRQAB-ZJUUUORDSA-N 0 0 192.262 1.405 10 30 ADEERN C=C(C)[C@H](CO)N(C)CC(C)(C)C#N 590123657 346776929 /nfs/dbraw/zinc/77/69/29/346776929.db2.gz CDGZPBFINGNEPY-JTQLQIEISA-N 0 0 196.294 1.405 10 30 ADEERN C=C(C)[C@@H](CO)N(C)CC(C)(C)C#N 590123658 346776941 /nfs/dbraw/zinc/77/69/41/346776941.db2.gz CDGZPBFINGNEPY-SNVBAGLBSA-N 0 0 196.294 1.405 10 30 ADEERN CCN(C(=O)CC1(C#N)CC1)C1CC1 590143629 346777380 /nfs/dbraw/zinc/77/73/80/346777380.db2.gz ZMTKMDCUJVNPHN-UHFFFAOYSA-N 0 0 192.262 1.691 10 30 ADEERN CCC[C@H](C)NC(=O)CC1(C#N)CC1 590137757 346777461 /nfs/dbraw/zinc/77/74/61/346777461.db2.gz RZVRVDHPMCFXEK-VIFPVBQESA-N 0 0 194.278 1.985 10 30 ADEERN CC(C)CCNC(=O)CC1(C#N)CC1 590126169 346777469 /nfs/dbraw/zinc/77/74/69/346777469.db2.gz 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CC(C)[C@H]1C[C@@H]1C(=O)N1CC(C#N)C1 590492076 346782637 /nfs/dbraw/zinc/78/26/37/346782637.db2.gz PDQWGEDSJCORGH-ZJUUUORDSA-N 0 0 192.262 1.260 10 30 ADEERN CC(C)[C@@H]1C[C@H]1C(=O)N1CC(C#N)C1 590492075 346782664 /nfs/dbraw/zinc/78/26/64/346782664.db2.gz PDQWGEDSJCORGH-VHSXEESVSA-N 0 0 192.262 1.260 10 30 ADEERN CC(C)[C@H]1C[C@H]1C(=O)N1CC(C#N)C1 590492073 346782672 /nfs/dbraw/zinc/78/26/72/346782672.db2.gz PDQWGEDSJCORGH-NXEZZACHSA-N 0 0 192.262 1.260 10 30 ADEERN CC(C)[C@@H]1C[C@@H]1C(=O)N1CC(C#N)C1 590492074 346782678 /nfs/dbraw/zinc/78/26/78/346782678.db2.gz PDQWGEDSJCORGH-UWVGGRQHSA-N 0 0 192.262 1.260 10 30 ADEERN C[C@H]1[C@H](C)CN1C(=O)[C@H](C)C#N 590511046 346783074 /nfs/dbraw/zinc/78/30/74/346783074.db2.gz AFBPZDSRFVMVKT-PRJMDXOYSA-N 0 0 166.224 1.013 10 30 ADEERN C[C@H](C#N)C(=O)N1C[C@@H](C)[C@H]1C 590511043 346783101 /nfs/dbraw/zinc/78/31/01/346783101.db2.gz AFBPZDSRFVMVKT-BWZBUEFSSA-N 0 0 166.224 1.013 10 30 ADEERN CC[C@](C)(C#N)C(=O)N1C[C@@H](C)[C@H]1C 590510404 346783124 /nfs/dbraw/zinc/78/31/24/346783124.db2.gz FRFPZHGNZSYWHG-FXPVBKGRSA-N 0 0 194.278 1.793 10 30 ADEERN CC[C@](C)(C#N)C(=O)N1C[C@H](C)[C@@H]1C 590510396 346783128 /nfs/dbraw/zinc/78/31/28/346783128.db2.gz FRFPZHGNZSYWHG-ATZCPNFKSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H]1CN(C(=O)CC2(C#N)CC2)[C@@H]1C 590510469 346783131 /nfs/dbraw/zinc/78/31/31/346783131.db2.gz NLKGRNZIBUOMMU-RKDXNWHRSA-N 0 0 192.262 1.547 10 30 ADEERN C[C@H]1CN(C(=O)[C@H](C)C#N)[C@H]1C 590511044 346783139 /nfs/dbraw/zinc/78/31/39/346783139.db2.gz AFBPZDSRFVMVKT-CSMHCCOUSA-N 0 0 166.224 1.013 10 30 ADEERN CC#CCN(C)C(=O)CCCSC 590531294 346783144 /nfs/dbraw/zinc/78/31/44/346783144.db2.gz HPIIOSKLCYNZEL-UHFFFAOYSA-N 0 0 199.319 1.611 10 30 ADEERN C[C@H]1CN(C(=O)[C@H](C)C#N)[C@@H]1C 590511045 346783149 /nfs/dbraw/zinc/78/31/49/346783149.db2.gz AFBPZDSRFVMVKT-GJMOJQLCSA-N 0 0 166.224 1.013 10 30 ADEERN CC[C@](C)(C#N)C(=O)N1C[C@@H](C)[C@@H]1C 590510408 346783159 /nfs/dbraw/zinc/78/31/59/346783159.db2.gz 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590597101 346783894 /nfs/dbraw/zinc/78/38/94/346783894.db2.gz YKWXZSMJLIDNIS-UHFFFAOYSA-N 0 0 188.190 1.100 10 30 ADEERN Cc1nc(CN(CC#N)C2CC2)co1 590601443 346783990 /nfs/dbraw/zinc/78/39/90/346783990.db2.gz GJDHGIRHQDPHHH-UHFFFAOYSA-N 0 0 191.234 1.471 10 30 ADEERN N#CCCCN1CC[C@@H]1C(F)(F)F 590600190 346784070 /nfs/dbraw/zinc/78/40/70/346784070.db2.gz MASFQEMDUFKVIG-SSDOTTSWSA-N 0 0 192.184 1.927 10 30 ADEERN Cc1nocc1Cn1ccnc1C#N 590597055 346784072 /nfs/dbraw/zinc/78/40/72/346784072.db2.gz JXQKWNOQXXRTHF-UHFFFAOYSA-N 0 0 188.190 1.100 10 30 ADEERN Cc1nc(CN(C)C[C@@H](C)C#N)co1 590602408 346784080 /nfs/dbraw/zinc/78/40/80/346784080.db2.gz MRZWGIBREBKRGM-QMMMGPOBSA-N 0 0 193.250 1.575 10 30 ADEERN N#CCCCN1CC[C@H]1C(F)(F)F 590600192 346784110 /nfs/dbraw/zinc/78/41/10/346784110.db2.gz MASFQEMDUFKVIG-ZETCQYMHSA-N 0 0 192.184 1.927 10 30 ADEERN C=CCCC(=O)N(C)[C@H](C)C#N 590610621 346784418 /nfs/dbraw/zinc/78/44/18/346784418.db2.gz FUCYUJAPKLAAIM-MRVPVSSYSA-N 0 0 166.224 1.323 10 30 ADEERN CCN(CCC#N)Cc1coc(C)n1 590603964 346784484 /nfs/dbraw/zinc/78/44/84/346784484.db2.gz VHTFOCWFGKUFTI-UHFFFAOYSA-N 0 0 193.250 1.719 10 30 ADEERN C=CCCC(=O)N(C)[C@@H](C)C#N 590610622 346784741 /nfs/dbraw/zinc/78/47/41/346784741.db2.gz FUCYUJAPKLAAIM-QMMMGPOBSA-N 0 0 166.224 1.323 10 30 ADEERN Cc1nc(CN(C)[C@H](C)CC#N)co1 590603959 346784800 /nfs/dbraw/zinc/78/48/00/346784800.db2.gz UUFIRKADJHIXNV-MRVPVSSYSA-N 0 0 193.250 1.717 10 30 ADEERN C[C@H](C#N)NC(=O)C[C@@H]1CC[C@H]2C[C@@H]12 590626358 346785128 /nfs/dbraw/zinc/78/51/28/346785128.db2.gz PVVINYPRKWWWMO-XFWSIPNHSA-N 0 0 192.262 1.451 10 30 ADEERN CC(C)CCCC(=O)N(C)CC#N 590626810 346785177 /nfs/dbraw/zinc/78/51/77/346785177.db2.gz JIWVPSCGUHQHMP-UHFFFAOYSA-N 0 0 182.267 1.795 10 30 ADEERN C=CC(C)(C)C(=O)N(C)C[C@@H](C)C#N 590624036 346785232 /nfs/dbraw/zinc/78/52/32/346785232.db2.gz ARYFMHNGWOKXEV-VIFPVBQESA-N 0 0 194.278 1.817 10 30 ADEERN C=CC(C)(C)C(=O)N(C)C[C@H](C)C#N 590624035 346785373 /nfs/dbraw/zinc/78/53/73/346785373.db2.gz ARYFMHNGWOKXEV-SECBINFHSA-N 0 0 194.278 1.817 10 30 ADEERN C[C@H](C#N)NC(=O)C[C@@H]1CC[C@@H]2C[C@H]12 590626356 346785438 /nfs/dbraw/zinc/78/54/38/346785438.db2.gz PVVINYPRKWWWMO-IMSYWVGJSA-N 0 0 192.262 1.451 10 30 ADEERN CC(C)CCCC(=O)N[C@@H](C)C#N 590626345 346785443 /nfs/dbraw/zinc/78/54/43/346785443.db2.gz ORUYYZUHWDBIFC-VIFPVBQESA-N 0 0 182.267 1.841 10 30 ADEERN CC(C)CCCC(=O)NCC#N 590627502 346785475 /nfs/dbraw/zinc/78/54/75/346785475.db2.gz RYHMRMINTSMUQK-UHFFFAOYSA-N 0 0 168.240 1.452 10 30 ADEERN C=CC(C)(C)C(=O)N(CC)CCC#N 590623561 346785526 /nfs/dbraw/zinc/78/55/26/346785526.db2.gz ACKJQBDCFVRTLG-UHFFFAOYSA-N 0 0 194.278 1.961 10 30 ADEERN CC[C@@H]1C[C@H]1C(=O)N(CC#N)C1CC1 590625241 346785618 /nfs/dbraw/zinc/78/56/18/346785618.db2.gz VGZVDDMLLMIKFX-PSASIEDQSA-N 0 0 192.262 1.547 10 30 ADEERN CC(C)CCCC(=O)NC1(C#N)CC1 590669024 346786654 /nfs/dbraw/zinc/78/66/54/346786654.db2.gz XETXRHZJIIXYOJ-UHFFFAOYSA-N 0 0 194.278 1.985 10 30 ADEERN C=CCCCCN(C)CC#N 590690890 346787600 /nfs/dbraw/zinc/78/76/00/346787600.db2.gz BDLBXWNKHQQZMT-UHFFFAOYSA-N 0 0 152.241 1.798 10 30 ADEERN C=C(C)[C@H](CO)N(C)C[C@H](C)C#N 590690586 346787735 /nfs/dbraw/zinc/78/77/35/346787735.db2.gz GTTVNIGOSAREPC-ZJUUUORDSA-N 0 0 182.267 1.015 10 30 ADEERN C=C(C)[C@@H](CO)N(C)C[C@@H](C)C#N 590690585 346787909 /nfs/dbraw/zinc/78/79/09/346787909.db2.gz GTTVNIGOSAREPC-VHSXEESVSA-N 0 0 182.267 1.015 10 30 ADEERN C=C(C)[C@@H](CO)N(C)C[C@H](C)C#N 590690583 346788047 /nfs/dbraw/zinc/78/80/47/346788047.db2.gz GTTVNIGOSAREPC-NXEZZACHSA-N 0 0 182.267 1.015 10 30 ADEERN C=C(C)[C@H](CO)N(C)C[C@@H](C)C#N 590690584 346788228 /nfs/dbraw/zinc/78/82/28/346788228.db2.gz GTTVNIGOSAREPC-UWVGGRQHSA-N 0 0 182.267 1.015 10 30 ADEERN C[C@H](O)CCN(C[C@@H](C)C#N)C1CC1 590709636 346788781 /nfs/dbraw/zinc/78/87/81/346788781.db2.gz QWRGEERDXKSPAS-UWVGGRQHSA-N 0 0 196.294 1.381 10 30 ADEERN C[C@@H](O)CCN(C[C@@H](C)C#N)C1CC1 590709637 346788860 /nfs/dbraw/zinc/78/88/60/346788860.db2.gz QWRGEERDXKSPAS-VHSXEESVSA-N 0 0 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591948557 346827269 /nfs/dbraw/zinc/82/72/69/346827269.db2.gz BLBVUSHETPMPBW-UHFFFAOYSA-N 0 0 190.231 1.354 10 30 ADEERN CCC1CN(c2ncncc2C#N)C1 591948060 346827270 /nfs/dbraw/zinc/82/72/70/346827270.db2.gz FLLQTQRMPXKXMQ-UHFFFAOYSA-N 0 0 188.234 1.194 10 30 ADEERN C[C@@H]1CC2(CCOCC2)CN1CC#N 592181534 346828080 /nfs/dbraw/zinc/82/80/80/346828080.db2.gz HIBWKAFIQYTLGL-SNVBAGLBSA-N 0 0 194.278 1.401 10 30 ADEERN C[C@H]1CN(CC#N)CC2(CCCC2)O1 592187130 346828151 /nfs/dbraw/zinc/82/81/51/346828151.db2.gz HLFUSLJXNZQGDV-JTQLQIEISA-N 0 0 194.278 1.543 10 30 ADEERN C[C@@H]1CN(CC#N)CC2(CCCC2)O1 592187140 346828323 /nfs/dbraw/zinc/82/83/23/346828323.db2.gz HLFUSLJXNZQGDV-SNVBAGLBSA-N 0 0 194.278 1.543 10 30 ADEERN C[C@H]1CC2(CCOCC2)CN1CC#N 592181533 346828486 /nfs/dbraw/zinc/82/84/86/346828486.db2.gz HIBWKAFIQYTLGL-JTQLQIEISA-N 0 0 194.278 1.401 10 30 ADEERN C=CCSC[C@H]1CN(C)CCO1 592360018 346829621 /nfs/dbraw/zinc/82/96/21/346829621.db2.gz HDYJXDDTRUWWQU-SECBINFHSA-N 0 0 187.308 1.236 10 30 ADEERN CCc1csc(=O)n1CCCC#N 592352827 346829636 /nfs/dbraw/zinc/82/96/36/346829636.db2.gz CUTBMQLYCCGTNW-UHFFFAOYSA-N 0 0 196.275 1.776 10 30 ADEERN CC#CCSC[C@@H]1CN(C)CCO1 592359003 346829731 /nfs/dbraw/zinc/82/97/31/346829731.db2.gz JATBCOCFYQQXNQ-JTQLQIEISA-N 0 0 199.319 1.074 10 30 ADEERN C=CCSC[C@@H]1CN(C)CCO1 592360019 346829879 /nfs/dbraw/zinc/82/98/79/346829879.db2.gz HDYJXDDTRUWWQU-VIFPVBQESA-N 0 0 187.308 1.236 10 30 ADEERN CC#CCSC[C@H]1CN(C)CCO1 592359004 346829912 /nfs/dbraw/zinc/82/99/12/346829912.db2.gz JATBCOCFYQQXNQ-SNVBAGLBSA-N 0 0 199.319 1.074 10 30 ADEERN CCCCCn1cnc(C#N)cc1=O 592357990 346829918 /nfs/dbraw/zinc/82/99/18/346829918.db2.gz BRIAVPGOKBIORA-UHFFFAOYSA-N 0 0 191.234 1.305 10 30 ADEERN N#CCCN[C@H](CO)c1ccsc1 592431624 346831324 /nfs/dbraw/zinc/83/13/24/346831324.db2.gz QECJAFFRPDFAKR-SECBINFHSA-N 0 0 196.275 1.285 10 30 ADEERN N#CCCN[C@@H](CO)c1ccsc1 592431625 346831450 /nfs/dbraw/zinc/83/14/50/346831450.db2.gz QECJAFFRPDFAKR-VIFPVBQESA-N 0 0 196.275 1.285 10 30 ADEERN CC1(CC(F)F)CN(CCC#N)C1 592446519 346831483 /nfs/dbraw/zinc/83/14/83/346831483.db2.gz DBWSAYUSOOUKBB-UHFFFAOYSA-N 0 0 188.221 1.877 10 30 ADEERN CN(C(=O)CCCC#N)C(C)(C)C 592712012 346832649 /nfs/dbraw/zinc/83/26/49/346832649.db2.gz FHIHLFISJIIWES-UHFFFAOYSA-N 0 0 182.267 1.937 10 30 ADEERN CN(C(=O)CC1(C#N)CC1)C(C)(C)C 592713150 346832992 /nfs/dbraw/zinc/83/29/92/346832992.db2.gz PYCQSVRKWHHASE-UHFFFAOYSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@@H](CNC(=O)CC#N)CC(F)F 592825643 346833795 /nfs/dbraw/zinc/83/37/95/346833795.db2.gz CRBKITQABPPLEW-ZCFIWIBFSA-N 0 0 190.193 1.308 10 30 ADEERN C[C@H](CNC(=O)CC#N)CC(F)F 592825642 346833829 /nfs/dbraw/zinc/83/38/29/346833829.db2.gz CRBKITQABPPLEW-LURJTMIESA-N 0 0 190.193 1.308 10 30 ADEERN N#CCC(=O)Nc1n[nH]cc1C1CC1 592828174 346833944 /nfs/dbraw/zinc/83/39/44/346833944.db2.gz LIOPQGSQDFFJHP-UHFFFAOYSA-N 0 0 190.206 1.139 10 30 ADEERN CCN(CCSC)C(=O)CC#N 592917314 346834389 /nfs/dbraw/zinc/83/43/89/346834389.db2.gz HNGNUGPYABZHPI-UHFFFAOYSA-N 0 0 186.280 1.112 10 30 ADEERN C[C@H](C#N)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 592896389 346834488 /nfs/dbraw/zinc/83/44/88/346834488.db2.gz LJIKQHPAVBEZEG-UTINFBMNSA-N 0 0 192.262 1.451 10 30 ADEERN N#CCC(=O)NCC1CCC(F)CC1 592897073 346834493 /nfs/dbraw/zinc/83/44/93/346834493.db2.gz CYUHOMJBEFXTBQ-UHFFFAOYSA-N 0 0 198.241 1.545 10 30 ADEERN Cn1cc(CSCCC#N)cn1 592998518 346834749 /nfs/dbraw/zinc/83/47/49/346834749.db2.gz BHOHQRYPQWEKRK-UHFFFAOYSA-N 0 0 181.264 1.567 10 30 ADEERN CCNC(=O)NCC1(C#N)CCCC1 592999288 346834900 /nfs/dbraw/zinc/83/49/00/346834900.db2.gz PCYRYYKAUAYYBS-UHFFFAOYSA-N 0 0 195.266 1.389 10 30 ADEERN C[C@@H](CCC#N)N(C)Cc1cc[nH]n1 593011093 346834929 /nfs/dbraw/zinc/83/49/29/346834929.db2.gz IGJWUSQZNKEILM-VIFPVBQESA-N 0 0 192.266 1.534 10 30 ADEERN C[C@H](CCC#N)N(C)Cc1cc[nH]n1 593011083 346835298 /nfs/dbraw/zinc/83/52/98/346835298.db2.gz IGJWUSQZNKEILM-SECBINFHSA-N 0 0 192.266 1.534 10 30 ADEERN N#CCCN1CCC(C2(O)CC2)CC1 593052438 346835784 /nfs/dbraw/zinc/83/57/84/346835784.db2.gz SNCWOWVHPQABSD-UHFFFAOYSA-N 0 0 194.278 1.137 10 30 ADEERN N#CCN1CCC12CCCC2 593037508 346836119 /nfs/dbraw/zinc/83/61/19/346836119.db2.gz AMTHRRFEHLBDOJ-UHFFFAOYSA-N 0 0 150.225 1.528 10 30 ADEERN C[C@H]1CN(CCC#N)C2(CCC2)CO1 593090580 346836734 /nfs/dbraw/zinc/83/67/34/346836734.db2.gz ANUDRSQFLQKBLW-JTQLQIEISA-N 0 0 194.278 1.543 10 30 ADEERN C[C@H]1CN(CC#N)C2(CCC2)CO1 593091386 346836745 /nfs/dbraw/zinc/83/67/45/346836745.db2.gz HHAPVHMCCXWVMN-VIFPVBQESA-N 0 0 180.251 1.153 10 30 ADEERN C[C@@H]1CN(CC#N)C2(CCC2)CO1 593091385 346836809 /nfs/dbraw/zinc/83/68/09/346836809.db2.gz HHAPVHMCCXWVMN-SECBINFHSA-N 0 0 180.251 1.153 10 30 ADEERN C[C@@H]1CN(CCC#N)C2(CCC2)CO1 593090581 346837157 /nfs/dbraw/zinc/83/71/57/346837157.db2.gz ANUDRSQFLQKBLW-SNVBAGLBSA-N 0 0 194.278 1.543 10 30 ADEERN N#CCCN1CC[C@]2(C1)CC2(F)F 593116603 346837948 /nfs/dbraw/zinc/83/79/48/346837948.db2.gz MWUJEJNDFWBRFW-MRVPVSSYSA-N 0 0 186.205 1.631 10 30 ADEERN N#CCCN1CC[C@@]2(C1)CC2(F)F 593116606 346838162 /nfs/dbraw/zinc/83/81/62/346838162.db2.gz MWUJEJNDFWBRFW-QMMMGPOBSA-N 0 0 186.205 1.631 10 30 ADEERN N#CCN1CC[C@]2(C1)CC2(F)F 593114872 346838229 /nfs/dbraw/zinc/83/82/29/346838229.db2.gz HAWBPRKRZIFIMA-SSDOTTSWSA-N 0 0 172.178 1.241 10 30 ADEERN CN(C)C(=O)NCC1(C#N)CCCC1 593245027 346838263 /nfs/dbraw/zinc/83/82/63/346838263.db2.gz OIGBJNCUWKUXCK-UHFFFAOYSA-N 0 0 195.266 1.342 10 30 ADEERN N#CCN1CC[C@@]2(C1)CC2(F)F 593114886 346838322 /nfs/dbraw/zinc/83/83/22/346838322.db2.gz HAWBPRKRZIFIMA-ZETCQYMHSA-N 0 0 172.178 1.241 10 30 ADEERN C=C(C)CCSCCC(=O)NC 593429709 346838568 /nfs/dbraw/zinc/83/85/68/346838568.db2.gz DNDPNBCARJYDKN-UHFFFAOYSA-N 0 0 187.308 1.822 10 30 ADEERN Cn1ccnc1CSCCC#N 593422234 346838857 /nfs/dbraw/zinc/83/88/57/346838857.db2.gz DDPYFHIVMFWIOL-UHFFFAOYSA-N 0 0 181.264 1.567 10 30 ADEERN N#CCNC(=O)[C@@H]1C[C@@H]1C1CCCC1 593443140 346839330 /nfs/dbraw/zinc/83/93/30/346839330.db2.gz ABONJQBTWOGKER-NXEZZACHSA-N 0 0 192.262 1.452 10 30 ADEERN N#CCNC(=O)[C@@H]1C[C@H]1C1CCCC1 593443143 346839429 /nfs/dbraw/zinc/83/94/29/346839429.db2.gz ABONJQBTWOGKER-VHSXEESVSA-N 0 0 192.262 1.452 10 30 ADEERN C[C@@H](C#N)SCc1cnn(C)c1 593438115 346839504 /nfs/dbraw/zinc/83/95/04/346839504.db2.gz NJDSTCWIGRHQEY-ZETCQYMHSA-N 0 0 181.264 1.565 10 30 ADEERN C[C@H](C#N)SCc1cnn(C)c1 593438111 346839566 /nfs/dbraw/zinc/83/95/66/346839566.db2.gz NJDSTCWIGRHQEY-SSDOTTSWSA-N 0 0 181.264 1.565 10 30 ADEERN CC[C@@H](C#N)SCc1cnn(C)c1 593437727 346839626 /nfs/dbraw/zinc/83/96/26/346839626.db2.gz SXQQCKLMXIJVED-VIFPVBQESA-N 0 0 195.291 1.955 10 30 ADEERN N#CCNC(=O)[C@H]1C[C@@H]1C1CCCC1 593443144 346839637 /nfs/dbraw/zinc/83/96/37/346839637.db2.gz ABONJQBTWOGKER-ZJUUUORDSA-N 0 0 192.262 1.452 10 30 ADEERN CC[C@H](C#N)SCc1cnn(C)c1 593437724 346839678 /nfs/dbraw/zinc/83/96/78/346839678.db2.gz SXQQCKLMXIJVED-SECBINFHSA-N 0 0 195.291 1.955 10 30 ADEERN N#CCNC(=O)[C@H]1C[C@H]1C1CCCC1 593443141 346839692 /nfs/dbraw/zinc/83/96/92/346839692.db2.gz ABONJQBTWOGKER-UWVGGRQHSA-N 0 0 192.262 1.452 10 30 ADEERN Cn1cc(CSCC#N)cn1 593435043 346839725 /nfs/dbraw/zinc/83/97/25/346839725.db2.gz ITWUXOTUUAWADL-UHFFFAOYSA-N 0 0 167.237 1.177 10 30 ADEERN CC[C@H](C#N)C(=O)N1CCCCCO1 593643834 346840885 /nfs/dbraw/zinc/84/08/85/346840885.db2.gz GHSRPEXDLXIBFW-SECBINFHSA-N 0 0 196.250 1.480 10 30 ADEERN CC[C@H](C#N)C(=O)N1C[C@H]2CCC[C@H]21 593481049 346840340 /nfs/dbraw/zinc/84/03/40/346840340.db2.gz VALJHVYIPBJOQP-OPRDCNLKSA-N 0 0 192.262 1.547 10 30 ADEERN CC[C@H](C#N)C(=O)N1C[C@@H]2CCC[C@@H]21 593481050 346840413 /nfs/dbraw/zinc/84/04/13/346840413.db2.gz VALJHVYIPBJOQP-UTLUCORTSA-N 0 0 192.262 1.547 10 30 ADEERN CC[C@H](C#N)C(=O)N1C[C@H]2CCC[C@@H]21 593480649 346840422 /nfs/dbraw/zinc/84/04/22/346840422.db2.gz VALJHVYIPBJOQP-BBBLOLIVSA-N 0 0 192.262 1.547 10 30 ADEERN CC[C@H](C#N)C(=O)N1C[C@@H]2CCC[C@H]21 593480650 346840462 /nfs/dbraw/zinc/84/04/62/346840462.db2.gz VALJHVYIPBJOQP-KXUCPTDWSA-N 0 0 192.262 1.547 10 30 ADEERN CC[C@@H](C#N)C(=O)N1CCCCCO1 593643835 346840868 /nfs/dbraw/zinc/84/08/68/346840868.db2.gz GHSRPEXDLXIBFW-VIFPVBQESA-N 0 0 196.250 1.480 10 30 ADEERN CC[C@@H](C#N)C(=O)N1CC(C)C1 593662001 346840903 /nfs/dbraw/zinc/84/09/03/346840903.db2.gz ZVANCPGYSGSKGD-QMMMGPOBSA-N 0 0 166.224 1.014 10 30 ADEERN CC[C@H](C#N)C(=O)N1[C@H](C)C[C@H]1C 593668624 346840930 /nfs/dbraw/zinc/84/09/30/346840930.db2.gz DTXCJTJLVIIAGR-IWSPIJDZSA-N 0 0 180.251 1.545 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@@H]1C[C@H]1C1CC1 593678880 346841023 /nfs/dbraw/zinc/84/10/23/346841023.db2.gz PUKBEEWRMCGYOK-UJNFCWOMSA-N 0 0 192.262 1.451 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@@H]1C[C@H]1C1CC1 593678879 346841018 /nfs/dbraw/zinc/84/10/18/346841018.db2.gz PUKBEEWRMCGYOK-FKTZTGRPSA-N 0 0 192.262 1.451 10 30 ADEERN CC[C@H](C#N)C(=O)N1CC(C)C1 593661986 346841134 /nfs/dbraw/zinc/84/11/34/346841134.db2.gz ZVANCPGYSGSKGD-MRVPVSSYSA-N 0 0 166.224 1.014 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 593663259 346841139 /nfs/dbraw/zinc/84/11/39/346841139.db2.gz QYTUFFONHGDHDR-AXTSPUMRSA-N 0 0 192.262 1.451 10 30 ADEERN CC[C@@H](C#N)C(=O)N1CC(C)(F)C1 593669095 346841165 /nfs/dbraw/zinc/84/11/65/346841165.db2.gz RMRUXOJIUKZJQH-ZETCQYMHSA-N 0 0 184.214 1.107 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@H]1[C@H]2CCC[C@H]21 593663262 346841183 /nfs/dbraw/zinc/84/11/83/346841183.db2.gz QYTUFFONHGDHDR-QEYWKRMJSA-N 0 0 192.262 1.451 10 30 ADEERN CC[C@H](C#N)C(=O)N1[C@@H](C)C[C@H]1C 593668622 346841238 /nfs/dbraw/zinc/84/12/38/346841238.db2.gz DTXCJTJLVIIAGR-HRDYMLBCSA-N 0 0 180.251 1.545 10 30 ADEERN CC[C@H](C#N)C(=O)N1[C@@H](C)C[C@@H]1C 593668625 346841241 /nfs/dbraw/zinc/84/12/41/346841241.db2.gz DTXCJTJLVIIAGR-XHNCKOQMSA-N 0 0 180.251 1.545 10 30 ADEERN CC[C@H](C#N)C(=O)N1CC(C)(F)C1 593669094 346841277 /nfs/dbraw/zinc/84/12/77/346841277.db2.gz RMRUXOJIUKZJQH-SSDOTTSWSA-N 0 0 184.214 1.107 10 30 ADEERN CC[C@@H](C#N)C(=O)N1[C@@H](C)C[C@H]1C 593668626 346841306 /nfs/dbraw/zinc/84/13/06/346841306.db2.gz DTXCJTJLVIIAGR-YIZRAAEISA-N 0 0 180.251 1.545 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@@H]1[C@H]2CCC[C@H]21 593663261 346841335 /nfs/dbraw/zinc/84/13/35/346841335.db2.gz QYTUFFONHGDHDR-IMSYWVGJSA-N 0 0 192.262 1.451 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@H]1[C@H]2CCC[C@H]21 593663260 346841339 /nfs/dbraw/zinc/84/13/39/346841339.db2.gz QYTUFFONHGDHDR-DOLQZWNJSA-N 0 0 192.262 1.451 10 30 ADEERN CC[C@H]1CCN1C(=O)[C@@H](C#N)CC 593726003 346841667 /nfs/dbraw/zinc/84/16/67/346841667.db2.gz VGKJOFFCKIJINT-BDAKNGLRSA-N 0 0 180.251 1.547 10 30 ADEERN CC[C@@H](C#N)C(=O)N1CC(C2CC2)C1 593721283 346841688 /nfs/dbraw/zinc/84/16/88/346841688.db2.gz OWEUDYYJPIITEM-QMMMGPOBSA-N 0 0 192.262 1.405 10 30 ADEERN C=CCCC(=O)N(CC)CCOCC 593694374 346841709 /nfs/dbraw/zinc/84/17/09/346841709.db2.gz FCVUCXVZKUYJCW-UHFFFAOYSA-N 0 0 199.294 1.838 10 30 ADEERN CC[C@H](C#N)C(=O)N1CC(C2CC2)C1 593721282 346841776 /nfs/dbraw/zinc/84/17/76/346841776.db2.gz OWEUDYYJPIITEM-MRVPVSSYSA-N 0 0 192.262 1.405 10 30 ADEERN CC[C@@H](C#N)C(=O)N1CC[C@H]1CC 593726004 346841785 /nfs/dbraw/zinc/84/17/85/346841785.db2.gz VGKJOFFCKIJINT-DTWKUNHWSA-N 0 0 180.251 1.547 10 30 ADEERN CC[C@H](C#N)C(=O)N1CC[C@H]1CC 593726006 346841789 /nfs/dbraw/zinc/84/17/89/346841789.db2.gz VGKJOFFCKIJINT-RKDXNWHRSA-N 0 0 180.251 1.547 10 30 ADEERN CC[C@@H](C#N)C(=O)N1CC[C@@H]1CC 593726005 346841833 /nfs/dbraw/zinc/84/18/33/346841833.db2.gz VGKJOFFCKIJINT-IUCAKERBSA-N 0 0 180.251 1.547 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@@H]1C[C@H]1C 593689292 346841844 /nfs/dbraw/zinc/84/18/44/346841844.db2.gz YXABFLUJSUFAFK-GJMOJQLCSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@@H](C#N)C(=O)N1CCC12CCCC2 593758383 346842169 /nfs/dbraw/zinc/84/21/69/346842169.db2.gz UINJIAWBYJKPCF-VIFPVBQESA-N 0 0 192.262 1.691 10 30 ADEERN CC(C)C(=O)NCC1(C#N)CCCC1 593779129 346842236 /nfs/dbraw/zinc/84/22/36/346842236.db2.gz FJXLJNSCCZJQIT-UHFFFAOYSA-N 0 0 194.278 1.843 10 30 ADEERN N#CC1(CNC(=O)C2CC2)CCCC1 593786610 346842261 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/nfs/dbraw/zinc/86/71/76/346867176.db2.gz KHPNRJWGERTXFW-UHFFFAOYSA-N 0 0 191.234 1.378 10 30 ADEERN C[C@]1(C#N)CCN(Cc2ccon2)C1 595837095 346867271 /nfs/dbraw/zinc/86/72/71/346867271.db2.gz DBWGSWVTOXYWIZ-SNVBAGLBSA-N 0 0 191.234 1.410 10 30 ADEERN C[C@@]1(C#N)CCN(CCCC#N)C1 595834099 346867301 /nfs/dbraw/zinc/86/73/01/346867301.db2.gz JPBLJDGGZGQSGD-JTQLQIEISA-N 0 0 177.251 1.526 10 30 ADEERN C[C@]1(C#N)CCN(CCCC#N)C1 595834101 346867495 /nfs/dbraw/zinc/86/74/95/346867495.db2.gz JPBLJDGGZGQSGD-SNVBAGLBSA-N 0 0 177.251 1.526 10 30 ADEERN C=CCN1CC[C@](C)(C#N)C1 595834866 346867354 /nfs/dbraw/zinc/86/73/54/346867354.db2.gz MLRXQOZEHDGNEA-SECBINFHSA-N 0 0 150.225 1.408 10 30 ADEERN CCOCCN1CC[C@@](C)(C#N)C1 595832378 346867462 /nfs/dbraw/zinc/86/74/62/346867462.db2.gz BPAUMENBGBASLC-JTQLQIEISA-N 0 0 182.267 1.258 10 30 ADEERN C[C@@]1(C#N)CCN(C[C@@H]2CCCO2)C1 595832696 346867486 /nfs/dbraw/zinc/86/74/86/346867486.db2.gz CUFHKXQDRMQJCN-QWRGUYRKSA-N 0 0 194.278 1.401 10 30 ADEERN C[C@]1(C#N)CCN(CCC#N)C1 595833390 346867506 /nfs/dbraw/zinc/86/75/06/346867506.db2.gz HDBXMVJUUZKSMU-SECBINFHSA-N 0 0 163.224 1.136 10 30 ADEERN C[C@]1(C#N)CCN(CC(F)(F)F)C1 595833325 346867565 /nfs/dbraw/zinc/86/75/65/346867565.db2.gz GMLAONHMIZFUNB-SSDOTTSWSA-N 0 0 192.184 1.784 10 30 ADEERN C[C@@]1(C#N)CCN(C[C@H]2CCCO2)C1 595832694 346867568 /nfs/dbraw/zinc/86/75/68/346867568.db2.gz CUFHKXQDRMQJCN-MNOVXSKESA-N 0 0 194.278 1.401 10 30 ADEERN C[C@H](CCC#N)N1CC[C@](C)(C#N)C1 595842195 346868017 /nfs/dbraw/zinc/86/80/17/346868017.db2.gz CITOCAPYMSLESH-GHMZBOCLSA-N 0 0 191.278 1.914 10 30 ADEERN C=CCOCCN1CC[C@](C)(C#N)C1 595841755 346868079 /nfs/dbraw/zinc/86/80/79/346868079.db2.gz NZAIMXIGDMNKQA-LLVKDONJSA-N 0 0 194.278 1.425 10 30 ADEERN C=CCOCCN1CC[C@@](C)(C#N)C1 595841758 346868194 /nfs/dbraw/zinc/86/81/94/346868194.db2.gz NZAIMXIGDMNKQA-NSHDSACASA-N 0 0 194.278 1.425 10 30 ADEERN C=C1C[C@@H]2CC[C@H](C1)N2CC#N 595843102 346869009 /nfs/dbraw/zinc/86/90/09/346869009.db2.gz YYLLGOUZEJLARN-AOOOYVTPSA-N 0 0 162.236 1.693 10 30 ADEERN C[C@]1(C#N)CCN([C@H]2CCOC2)C1 595842243 346869026 /nfs/dbraw/zinc/86/90/26/346869026.db2.gz CTQIZMRTUKLQMY-VHSXEESVSA-N 0 0 180.251 1.011 10 30 ADEERN C[C@@]1(C#N)CCN(Cc2cc[nH]n2)C1 595843014 346869030 /nfs/dbraw/zinc/86/90/30/346869030.db2.gz XMEDNZXKXLMASE-JTQLQIEISA-N 0 0 190.250 1.145 10 30 ADEERN C[C@@]1(C#N)CCN(Cc2c[nH]cn2)C1 595843535 346869090 /nfs/dbraw/zinc/86/90/90/346869090.db2.gz LBUCMOMAMIAJLU-JTQLQIEISA-N 0 0 190.250 1.145 10 30 ADEERN C[C@]1(C#N)CCN([C@@H]2CCOC2)C1 595842240 346869151 /nfs/dbraw/zinc/86/91/51/346869151.db2.gz CTQIZMRTUKLQMY-NXEZZACHSA-N 0 0 180.251 1.011 10 30 ADEERN C[C@]1(C#N)CCN(Cc2cc[nH]n2)C1 595843016 346869166 /nfs/dbraw/zinc/86/91/66/346869166.db2.gz XMEDNZXKXLMASE-SNVBAGLBSA-N 0 0 190.250 1.145 10 30 ADEERN C[C@@H](CCC#N)N1CC[C@@](C)(C#N)C1 595842199 346869192 /nfs/dbraw/zinc/86/91/92/346869192.db2.gz CITOCAPYMSLESH-QWRGUYRKSA-N 0 0 191.278 1.914 10 30 ADEERN C[C@H](CCC#N)N1CC[C@@](C)(C#N)C1 595842198 346869354 /nfs/dbraw/zinc/86/93/54/346869354.db2.gz CITOCAPYMSLESH-MNOVXSKESA-N 0 0 191.278 1.914 10 30 ADEERN C[C@@H](CCC#N)N1CC[C@](C)(C#N)C1 595842200 346869366 /nfs/dbraw/zinc/86/93/66/346869366.db2.gz CITOCAPYMSLESH-WDEREUQCSA-N 0 0 191.278 1.914 10 30 ADEERN C[C@]1(C#N)CCN(Cc2c[nH]cn2)C1 595843536 346869390 /nfs/dbraw/zinc/86/93/90/346869390.db2.gz LBUCMOMAMIAJLU-SNVBAGLBSA-N 0 0 190.250 1.145 10 30 ADEERN C[C@@]1(C#N)CCN([C@@H]2CCOC2)C1 595842245 346869404 /nfs/dbraw/zinc/86/94/04/346869404.db2.gz CTQIZMRTUKLQMY-ZJUUUORDSA-N 0 0 180.251 1.011 10 30 ADEERN C=CCN1CC2CC1(C(=O)OCC)C2 595860778 346870117 /nfs/dbraw/zinc/87/01/17/346870117.db2.gz LRQYJANJVMJQOW-UHFFFAOYSA-N 0 0 195.262 1.200 10 30 ADEERN CN(CC#N)CC1=CCSC1 595887558 346870295 /nfs/dbraw/zinc/87/02/95/346870295.db2.gz FYMUIHSMMJCHHO-UHFFFAOYSA-N 0 0 168.265 1.115 10 30 ADEERN COCC1(NCC#N)CCCCC1 595912053 346870745 /nfs/dbraw/zinc/87/07/45/346870745.db2.gz WISSVSDUGWFGQG-UHFFFAOYSA-N 0 0 182.267 1.449 10 30 ADEERN C=C[C@H](C(=O)OC)N1CC2CC1(C)C2 595920267 346871017 /nfs/dbraw/zinc/87/10/17/346871017.db2.gz PPRZOOHVJZGSDF-INWMGODYSA-N 0 0 195.262 1.198 10 30 ADEERN C=C[C@@H](C(=O)OC)N1CC2CC1(C)C2 595920268 346871134 /nfs/dbraw/zinc/87/11/34/346871134.db2.gz PPRZOOHVJZGSDF-YUCVTWSNSA-N 0 0 195.262 1.198 10 30 ADEERN Cc1cn(CC2(CC#N)CC2)nn1 596019619 346871591 /nfs/dbraw/zinc/87/15/91/346871591.db2.gz BELDGYZBUMKAID-UHFFFAOYSA-N 0 0 176.223 1.280 10 30 ADEERN N#Cc1cnn(C[C@H]2C[C@@H]3C[C@@H]3C2)c1 596019887 346871705 /nfs/dbraw/zinc/87/17/05/346871705.db2.gz ITLKJVZKYRGQMU-GUDFOSOFSA-N 0 0 187.246 1.801 10 30 ADEERN N#Cc1nccn1C[C@H]1C[C@@H]2C[C@@H]2C1 596025450 346872254 /nfs/dbraw/zinc/87/22/54/346872254.db2.gz XTVZKHRJCCGMIZ-ILWJIGKKSA-N 0 0 187.246 1.801 10 30 ADEERN Cn1ncc(C#N)c1N1CCCCC1 596047928 346872359 /nfs/dbraw/zinc/87/23/59/346872359.db2.gz CONITACPPMZRKW-UHFFFAOYSA-N 0 0 190.250 1.282 10 30 ADEERN CC[C@@H](O)COc1cccnc1C#N 596040407 346872705 /nfs/dbraw/zinc/87/27/05/346872705.db2.gz XKDYBDKVHLTXIS-MRVPVSSYSA-N 0 0 192.218 1.103 10 30 ADEERN C[C@H]1CN(c2cnc(C#N)cn2)[C@H]1C 596246078 346873872 /nfs/dbraw/zinc/87/38/72/346873872.db2.gz DFDVYTXAVCQNHA-YUMQZZPRSA-N 0 0 188.234 1.193 10 30 ADEERN C=C(C)CN(C)c1c(C#N)cnn1C 596183008 346873488 /nfs/dbraw/zinc/87/34/88/346873488.db2.gz HMVDTAOUWPFLBN-UHFFFAOYSA-N 0 0 190.250 1.304 10 30 ADEERN C[C@H]1CN(c2cc(C#N)ncn2)[C@H]1C 596245866 346873722 /nfs/dbraw/zinc/87/37/22/346873722.db2.gz BJUNZWQWKDBQNK-YUMQZZPRSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1C[C@H](C)N1c1cc(C#N)cnn1 596224633 346873745 /nfs/dbraw/zinc/87/37/45/346873745.db2.gz XSYSUQQDJQRHOX-YUMQZZPRSA-N 0 0 188.234 1.335 10 30 ADEERN C[C@@H]1CN(c2cccc(C#N)n2)[C@@H]1C 596246965 346873754 /nfs/dbraw/zinc/87/37/54/346873754.db2.gz GTABBHZTJNMHBV-RKDXNWHRSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1[C@H](C)CN1c1ccc(C#N)cn1 596248410 346873768 /nfs/dbraw/zinc/87/37/68/346873768.db2.gz MTDZUXOLMWHOKU-BDAKNGLRSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@@H]1CN(c2ccc(C#N)nn2)[C@@H]1C 596245808 346873777 /nfs/dbraw/zinc/87/37/77/346873777.db2.gz AMECOSGSILUPMC-HTQZYQBOSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2cc(C#N)cnn2)[C@H]1C 596246175 346873783 /nfs/dbraw/zinc/87/37/83/346873783.db2.gz DTQKRXVSAACECM-YUMQZZPRSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2cccc(C#N)n2)[C@@H]1C 596246963 346873791 /nfs/dbraw/zinc/87/37/91/346873791.db2.gz GTABBHZTJNMHBV-DTWKUNHWSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@@H]1CN(c2cc(C#N)cnn2)[C@@H]1C 596246172 346873820 /nfs/dbraw/zinc/87/38/20/346873820.db2.gz DTQKRXVSAACECM-HTQZYQBOSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2cc(C#N)ncn2)[C@@H]1C 596245864 346873824 /nfs/dbraw/zinc/87/38/24/346873824.db2.gz BJUNZWQWKDBQNK-JGVFFNPUSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1[C@H](C)CN1c1nccnc1C#N 596246134 346873828 /nfs/dbraw/zinc/87/38/28/346873828.db2.gz DPDVTRCRRXBFDJ-SFYZADRCSA-N 0 0 188.234 1.193 10 30 ADEERN C=CCN(CCC#N)c1cnccn1 596237160 346873833 /nfs/dbraw/zinc/87/38/33/346873833.db2.gz DPJUQDJEKAAEEM-UHFFFAOYSA-N 0 0 188.234 1.383 10 30 ADEERN C[C@H]1[C@H](C)CN1c1cc(C#N)cnn1 596246174 346873845 /nfs/dbraw/zinc/87/38/45/346873845.db2.gz DTQKRXVSAACECM-SFYZADRCSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2ccncc2C#N)[C@@H]1C 596246598 346873865 /nfs/dbraw/zinc/87/38/65/346873865.db2.gz FBEFGYGHPQXNLQ-DTWKUNHWSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1CN(c2cncc(C#N)n2)[C@@H]1C 596246622 346873877 /nfs/dbraw/zinc/87/38/77/346873877.db2.gz FJXFZCXAXRRGDJ-JGVFFNPUSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1[C@H](C)CN1c1ccc(C#N)nn1 596245810 346873891 /nfs/dbraw/zinc/87/38/91/346873891.db2.gz AMECOSGSILUPMC-SFYZADRCSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1[C@H](C)CN1c1cc(C#N)ncn1 596245865 346873894 /nfs/dbraw/zinc/87/38/94/346873894.db2.gz BJUNZWQWKDBQNK-SFYZADRCSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2nccnc2C#N)[C@@H]1C 596246131 346873937 /nfs/dbraw/zinc/87/39/37/346873937.db2.gz DPDVTRCRRXBFDJ-JGVFFNPUSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2ccc(C#N)nn2)[C@H]1C 596245811 346873941 /nfs/dbraw/zinc/87/39/41/346873941.db2.gz AMECOSGSILUPMC-YUMQZZPRSA-N 0 0 188.234 1.193 10 30 ADEERN CC[C@@H]1CCN1c1cc(C#N)cnn1 596242404 346873945 /nfs/dbraw/zinc/87/39/45/346873945.db2.gz PVFUBGVUXYIVJE-SECBINFHSA-N 0 0 188.234 1.337 10 30 ADEERN C[C@H]1CN(c2ccncc2C#N)[C@H]1C 596246599 346873958 /nfs/dbraw/zinc/87/39/58/346873958.db2.gz FBEFGYGHPQXNLQ-IUCAKERBSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1C[C@@H](C)N1c1cc(C#N)cnn1 596224632 346873966 /nfs/dbraw/zinc/87/39/66/346873966.db2.gz XSYSUQQDJQRHOX-OCAPTIKFSA-N 0 0 188.234 1.335 10 30 ADEERN C[C@@H]1CN(c2ncccc2C#N)[C@@H]1C 596247652 346873977 /nfs/dbraw/zinc/87/39/77/346873977.db2.gz KMMQUDYNDXUTOR-RKDXNWHRSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@@H]1CN(c2nccnc2C#N)[C@@H]1C 596246116 346873983 /nfs/dbraw/zinc/87/39/83/346873983.db2.gz DPDVTRCRRXBFDJ-HTQZYQBOSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@@H]1CN(c2cc(C#N)ncn2)[C@@H]1C 596245863 346873996 /nfs/dbraw/zinc/87/39/96/346873996.db2.gz BJUNZWQWKDBQNK-HTQZYQBOSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2cnc(C#N)cn2)[C@@H]1C 596246073 346874000 /nfs/dbraw/zinc/87/40/00/346874000.db2.gz DFDVYTXAVCQNHA-JGVFFNPUSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@@H]1CN(c2ccncc2C#N)[C@@H]1C 596246600 346874012 /nfs/dbraw/zinc/87/40/12/346874012.db2.gz FBEFGYGHPQXNLQ-RKDXNWHRSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1[C@H](C)CN1c1cnc(C#N)cn1 596246075 346874017 /nfs/dbraw/zinc/87/40/17/346874017.db2.gz DFDVYTXAVCQNHA-SFYZADRCSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2ccc(C#N)nn2)[C@@H]1C 596245809 346874022 /nfs/dbraw/zinc/87/40/22/346874022.db2.gz AMECOSGSILUPMC-JGVFFNPUSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1[C@H](C)CN1c1cccc(C#N)n1 596246962 346874026 /nfs/dbraw/zinc/87/40/26/346874026.db2.gz GTABBHZTJNMHBV-BDAKNGLRSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1CN(c2ncccc2C#N)[C@@H]1C 596247650 346874031 /nfs/dbraw/zinc/87/40/31/346874031.db2.gz KMMQUDYNDXUTOR-DTWKUNHWSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@@H]1CN(c2cncc(C#N)n2)[C@@H]1C 596246620 346874043 /nfs/dbraw/zinc/87/40/43/346874043.db2.gz FJXFZCXAXRRGDJ-HTQZYQBOSA-N 0 0 188.234 1.193 10 30 ADEERN CC[C@H]1CCN1c1cc(C#N)cnn1 596242405 346874049 /nfs/dbraw/zinc/87/40/49/346874049.db2.gz PVFUBGVUXYIVJE-VIFPVBQESA-N 0 0 188.234 1.337 10 30 ADEERN C[C@H]1[C@H](C)CN1c1ncccc1C#N 596247649 346874053 /nfs/dbraw/zinc/87/40/53/346874053.db2.gz KMMQUDYNDXUTOR-BDAKNGLRSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1[C@H](C)CN1c1cncc(C#N)n1 596246623 346874055 /nfs/dbraw/zinc/87/40/55/346874055.db2.gz FJXFZCXAXRRGDJ-SFYZADRCSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2cncc(C#N)n2)[C@H]1C 596246625 346874059 /nfs/dbraw/zinc/87/40/59/346874059.db2.gz FJXFZCXAXRRGDJ-YUMQZZPRSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@@H]1C[C@@H](C)N1c1cc(C#N)cnn1 596224631 346874061 /nfs/dbraw/zinc/87/40/61/346874061.db2.gz XSYSUQQDJQRHOX-HTQZYQBOSA-N 0 0 188.234 1.335 10 30 ADEERN C[C@H]1CN(c2nccnc2C#N)[C@H]1C 596246138 346874065 /nfs/dbraw/zinc/87/40/65/346874065.db2.gz DPDVTRCRRXBFDJ-YUMQZZPRSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2cc(C#N)cnn2)[C@@H]1C 596246173 346874082 /nfs/dbraw/zinc/87/40/82/346874082.db2.gz DTQKRXVSAACECM-JGVFFNPUSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@@H]1CN(c2ccc(C#N)cn2)[C@@H]1C 596248414 346874094 /nfs/dbraw/zinc/87/40/94/346874094.db2.gz MTDZUXOLMWHOKU-RKDXNWHRSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1CN(c2ccc(C#N)cn2)[C@@H]1C 596248411 346874099 /nfs/dbraw/zinc/87/40/99/346874099.db2.gz MTDZUXOLMWHOKU-DTWKUNHWSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1CN(c2ncccc2C#N)[C@H]1C 596247651 346874101 /nfs/dbraw/zinc/87/41/01/346874101.db2.gz KMMQUDYNDXUTOR-IUCAKERBSA-N 0 0 187.246 1.798 10 30 ADEERN Cc1ccc(C#N)nc1NCCF 596226852 346874104 /nfs/dbraw/zinc/87/41/04/346874104.db2.gz UWMAEGZSGDJHIX-UHFFFAOYSA-N 0 0 179.198 1.643 10 30 ADEERN C[C@H]1[C@H](C)CN1c1ccncc1C#N 596246597 346874119 /nfs/dbraw/zinc/87/41/19/346874119.db2.gz FBEFGYGHPQXNLQ-BDAKNGLRSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@H]1CN(c2cccc(C#N)n2)[C@H]1C 596246964 346874128 /nfs/dbraw/zinc/87/41/28/346874128.db2.gz GTABBHZTJNMHBV-IUCAKERBSA-N 0 0 187.246 1.798 10 30 ADEERN C[C@@H]1CN(c2cnc(C#N)cn2)[C@@H]1C 596246071 346874133 /nfs/dbraw/zinc/87/41/33/346874133.db2.gz DFDVYTXAVCQNHA-HTQZYQBOSA-N 0 0 188.234 1.193 10 30 ADEERN C[C@H]1CN(c2ccc(C#N)cn2)[C@H]1C 596248413 346874145 /nfs/dbraw/zinc/87/41/45/346874145.db2.gz MTDZUXOLMWHOKU-IUCAKERBSA-N 0 0 187.246 1.798 10 30 ADEERN COC[C@@H](Cn1ccc(C#N)c1)OC 596265999 346874437 /nfs/dbraw/zinc/87/44/37/346874437.db2.gz YVBJKNHNRHUHMZ-SNVBAGLBSA-N 0 0 194.234 1.021 10 30 ADEERN N#CCCSc1ccc(C#N)nn1 596268049 346874441 /nfs/dbraw/zinc/87/44/41/346874441.db2.gz CXMFCPPXYNZPBC-UHFFFAOYSA-N 0 0 190.231 1.354 10 30 ADEERN COC[C@H](Cn1ccc(C#N)c1)OC 596265995 346874470 /nfs/dbraw/zinc/87/44/70/346874470.db2.gz YVBJKNHNRHUHMZ-JTQLQIEISA-N 0 0 194.234 1.021 10 30 ADEERN Cc1ccc(SCCC#N)nn1 596268119 346874480 /nfs/dbraw/zinc/87/44/80/346874480.db2.gz DRFQHFWYOFCNLM-UHFFFAOYSA-N 0 0 179.248 1.791 10 30 ADEERN Cc1ncn(CC2(C#N)CCC2)n1 596299363 346874967 /nfs/dbraw/zinc/87/49/67/346874967.db2.gz BKERHAITLXVBDB-UHFFFAOYSA-N 0 0 176.223 1.280 10 30 ADEERN N#Cc1ccn(CCCF)c(=O)c1 596327467 346875081 /nfs/dbraw/zinc/87/50/81/346875081.db2.gz GDVYMWVUCPBRNF-UHFFFAOYSA-N 0 0 180.182 1.080 10 30 ADEERN C=C(C)CS[C@H]1CCN(CC)C1=O 596345212 346875982 /nfs/dbraw/zinc/87/59/82/346875982.db2.gz AJPWZRCDMAKZCM-VIFPVBQESA-N 0 0 199.319 1.917 10 30 ADEERN C=CCCS[C@H]1CCN(CC)C1=O 596341437 346876050 /nfs/dbraw/zinc/87/60/50/346876050.db2.gz DSTHNNPCCHBZNS-VIFPVBQESA-N 0 0 199.319 1.917 10 30 ADEERN C=C(C)CSC[C@H](COC)OC 596345972 346876144 /nfs/dbraw/zinc/87/61/44/346876144.db2.gz FAVSAVHCWHCOJO-VIFPVBQESA-N 0 0 190.308 1.957 10 30 ADEERN C=CCCSC[C@@H](COC)OC 596342129 346876161 /nfs/dbraw/zinc/87/61/61/346876161.db2.gz IPGJGRJOZVKNSX-SECBINFHSA-N 0 0 190.308 1.957 10 30 ADEERN C=CCCSC[C@H](COC)OC 596342130 346876191 /nfs/dbraw/zinc/87/61/91/346876191.db2.gz IPGJGRJOZVKNSX-VIFPVBQESA-N 0 0 190.308 1.957 10 30 ADEERN C=CCCS[C@@H]1CCN(CC)C1=O 596341435 346876193 /nfs/dbraw/zinc/87/61/93/346876193.db2.gz DSTHNNPCCHBZNS-SECBINFHSA-N 0 0 199.319 1.917 10 30 ADEERN C=C(C)CSC[C@@H](COC)OC 596345971 346876225 /nfs/dbraw/zinc/87/62/25/346876225.db2.gz FAVSAVHCWHCOJO-SECBINFHSA-N 0 0 190.308 1.957 10 30 ADEERN C=C(C)CS[C@@H]1CCN(CC)C1=O 596345210 346876242 /nfs/dbraw/zinc/87/62/42/346876242.db2.gz AJPWZRCDMAKZCM-SECBINFHSA-N 0 0 199.319 1.917 10 30 ADEERN C=CCCNc1c(C#N)cnn1C 596408572 346877414 /nfs/dbraw/zinc/87/74/14/346877414.db2.gz HMXCKHSFASCCLA-UHFFFAOYSA-N 0 0 176.223 1.280 10 30 ADEERN CC#CCSC[C@H](COC)OC 596395072 346877463 /nfs/dbraw/zinc/87/74/63/346877463.db2.gz NYFBEPKHKXMZQN-VIFPVBQESA-N 0 0 188.292 1.404 10 30 ADEERN CC#CCSC[C@@H](COC)OC 596395065 346877517 /nfs/dbraw/zinc/87/75/17/346877517.db2.gz NYFBEPKHKXMZQN-SECBINFHSA-N 0 0 188.292 1.404 10 30 ADEERN N#CCC1CN(c2ncccc2C#N)C1 596431216 346877993 /nfs/dbraw/zinc/87/79/93/346877993.db2.gz CLOQALZETCNYKS-UHFFFAOYSA-N 0 0 198.229 1.303 10 30 ADEERN CC12CC(CN1c1ccc(C#N)cn1)C2 596575373 346878328 /nfs/dbraw/zinc/87/83/28/346878328.db2.gz QPOPFWKFDZODAK-UHFFFAOYSA-N 0 0 199.257 1.942 10 30 ADEERN C=CCN(CC=C)C(=O)[C@@H](C)CC#N 596623652 346878338 /nfs/dbraw/zinc/87/83/38/346878338.db2.gz ZTKPZCYYOIXGNC-JTQLQIEISA-N 0 0 192.262 1.737 10 30 ADEERN C[C@]1(C#N)CCN(c2cccnn2)C1 596529310 346878354 /nfs/dbraw/zinc/87/83/54/346878354.db2.gz DKPJTBDXAKRYAH-SNVBAGLBSA-N 0 0 188.234 1.217 10 30 ADEERN C[C@@]1(C#N)CCN(c2ccccn2)C1 596530452 346878358 /nfs/dbraw/zinc/87/83/58/346878358.db2.gz OQHMZBYAZMTFPX-NSHDSACASA-N 0 0 187.246 1.822 10 30 ADEERN CC12CC(CN1c1cccnc1C#N)C2 596573979 346878380 /nfs/dbraw/zinc/87/83/80/346878380.db2.gz CAWSDHZRXPXUID-UHFFFAOYSA-N 0 0 199.257 1.942 10 30 ADEERN C[C@@]1(C#N)CCN(c2cccnn2)C1 596529309 346878426 /nfs/dbraw/zinc/87/84/26/346878426.db2.gz DKPJTBDXAKRYAH-JTQLQIEISA-N 0 0 188.234 1.217 10 30 ADEERN CC12CC(CN1c1cc(C#N)ccn1)C2 596575803 346878429 /nfs/dbraw/zinc/87/84/29/346878429.db2.gz YXNWHFOVNMHLJV-UHFFFAOYSA-N 0 0 199.257 1.942 10 30 ADEERN CCNC(=O)CC1(C#N)CCCCC1 596623523 346878473 /nfs/dbraw/zinc/87/84/73/346878473.db2.gz CQIZTYHYBMCJNN-UHFFFAOYSA-N 0 0 194.278 1.987 10 30 ADEERN CC12CC(CN1c1cccc(C#N)n1)C2 596574481 346878489 /nfs/dbraw/zinc/87/84/89/346878489.db2.gz ITYNKZMXEXRFSW-UHFFFAOYSA-N 0 0 199.257 1.942 10 30 ADEERN C[C@@]1(C#N)CCN(c2ncccn2)C1 596529077 346878539 /nfs/dbraw/zinc/87/85/39/346878539.db2.gz AJHWRVMOGRKQBV-JTQLQIEISA-N 0 0 188.234 1.217 10 30 ADEERN C[C@]1(C#N)CCN(c2ncccn2)C1 596529078 346878546 /nfs/dbraw/zinc/87/85/46/346878546.db2.gz AJHWRVMOGRKQBV-SNVBAGLBSA-N 0 0 188.234 1.217 10 30 ADEERN C[C@@H]1CCCN(C(=O)[C@H](C)CC#N)C1 596621437 346878555 /nfs/dbraw/zinc/87/85/55/346878555.db2.gz ODFNPVNYHSYRFB-NXEZZACHSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@H]1CCCN(C(=O)[C@H](C)CC#N)C1 596621439 346878577 /nfs/dbraw/zinc/87/85/77/346878577.db2.gz ODFNPVNYHSYRFB-VHSXEESVSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@@H](CC#N)C(=O)N1CCC[C@@H](C)C1 596621440 346878582 /nfs/dbraw/zinc/87/85/82/346878582.db2.gz ODFNPVNYHSYRFB-ZJUUUORDSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@H](CC#N)C(=O)Nc1cccnc1 596622304 346878608 /nfs/dbraw/zinc/87/86/08/346878608.db2.gz AQXYLCFGSHSQDB-MRVPVSSYSA-N 0 0 189.218 1.570 10 30 ADEERN CC12CC(CN1c1ncccc1C#N)C2 596574246 346878665 /nfs/dbraw/zinc/87/86/65/346878665.db2.gz GSLLKQRSTLGGQV-UHFFFAOYSA-N 0 0 199.257 1.942 10 30 ADEERN CC12CC(CN1c1ccncc1C#N)C2 596575372 346878669 /nfs/dbraw/zinc/87/86/69/346878669.db2.gz QOZPOSQHJLVZDE-UHFFFAOYSA-N 0 0 199.257 1.942 10 30 ADEERN C[C@]1(C#N)CCN(c2cnccn2)C1 596529076 346878716 /nfs/dbraw/zinc/87/87/16/346878716.db2.gz AFTLPGFSLDVZRT-SNVBAGLBSA-N 0 0 188.234 1.217 10 30 ADEERN C[C@H]1CCCN(C(=O)[C@@H](C)CC#N)C1 596621438 346878761 /nfs/dbraw/zinc/87/87/61/346878761.db2.gz ODFNPVNYHSYRFB-UWVGGRQHSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@@]1(C#N)CCN(c2cnccn2)C1 596529075 346878763 /nfs/dbraw/zinc/87/87/63/346878763.db2.gz AFTLPGFSLDVZRT-JTQLQIEISA-N 0 0 188.234 1.217 10 30 ADEERN C[C@@H](CC#N)C(=O)Nc1cccnc1 596622305 346878770 /nfs/dbraw/zinc/87/87/70/346878770.db2.gz AQXYLCFGSHSQDB-QMMMGPOBSA-N 0 0 189.218 1.570 10 30 ADEERN C[C@]1(C#N)CCN(c2ccccn2)C1 596530449 346878782 /nfs/dbraw/zinc/87/87/82/346878782.db2.gz OQHMZBYAZMTFPX-LLVKDONJSA-N 0 0 187.246 1.822 10 30 ADEERN CC12CC(CN1c1cnccc1C#N)C2 596574156 346878786 /nfs/dbraw/zinc/87/87/86/346878786.db2.gz DKUPUMRZPOVXMQ-UHFFFAOYSA-N 0 0 199.257 1.942 10 30 ADEERN CC12CC(CN1c1ccc(C#N)nc1)C2 596574302 346878797 /nfs/dbraw/zinc/87/87/97/346878797.db2.gz HOEFLBHMRGWCJY-UHFFFAOYSA-N 0 0 199.257 1.942 10 30 ADEERN CCOCCCNC(=O)[C@@H](C)CC#N 596631217 346879187 /nfs/dbraw/zinc/87/91/87/346879187.db2.gz XPAGFLARGYTTEQ-VIFPVBQESA-N 0 0 198.266 1.079 10 30 ADEERN C[C@@H](CC#N)C(=O)N[C@H](C)C1CC1 596664710 346879127 /nfs/dbraw/zinc/87/91/27/346879127.db2.gz FOLMJCWCZBNDAH-JGVFFNPUSA-N 0 0 180.251 1.451 10 30 ADEERN C=CCN(CC=C)C(=O)[C@H](C)CC#N 596623653 346879170 /nfs/dbraw/zinc/87/91/70/346879170.db2.gz ZTKPZCYYOIXGNC-SNVBAGLBSA-N 0 0 192.262 1.737 10 30 ADEERN C[C@@H](CC#N)C(=O)Nc1nccs1 596679690 346879223 /nfs/dbraw/zinc/87/92/23/346879223.db2.gz KDDXAYKPYHGCRB-LURJTMIESA-N 0 0 195.247 1.631 10 30 ADEERN C[C@H](NC(=O)[C@H](C)CC#N)C1CC1 596664711 346879274 /nfs/dbraw/zinc/87/92/74/346879274.db2.gz FOLMJCWCZBNDAH-SFYZADRCSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@H](CC#N)C(=O)N(C)C1CCCC1 596705121 346879286 /nfs/dbraw/zinc/87/92/86/346879286.db2.gz VIEJVSSXBLFBQJ-SECBINFHSA-N 0 0 194.278 1.937 10 30 ADEERN CSCCNC(=O)[C@@H](C)CC#N 596659656 346879301 /nfs/dbraw/zinc/87/93/01/346879301.db2.gz OYEDVVKMSGJXRY-ZETCQYMHSA-N 0 0 186.280 1.015 10 30 ADEERN C[C@H](CC#N)C(=O)Nc1ccccn1 596703716 346879333 /nfs/dbraw/zinc/87/93/33/346879333.db2.gz SGSTYSKJZBJILH-MRVPVSSYSA-N 0 0 189.218 1.570 10 30 ADEERN C[C@@H](CC#N)C(=O)N1CCCC[C@H]1C 596633690 346879359 /nfs/dbraw/zinc/87/93/59/346879359.db2.gz OSDMHENFQYKNFI-VHSXEESVSA-N 0 0 194.278 1.937 10 30 ADEERN CCC(CC)NC(=O)[C@@H](C)CC#N 596627657 346879366 /nfs/dbraw/zinc/87/93/66/346879366.db2.gz CBRPYBDFTAVQMG-QMMMGPOBSA-N 0 0 182.267 1.841 10 30 ADEERN C[C@@H](CC#N)C(=O)N1C2CCC1CC2 596702314 346879384 /nfs/dbraw/zinc/87/93/84/346879384.db2.gz QREPXMBMGNUCBR-IDKOKCKLSA-N 0 0 192.262 1.690 10 30 ADEERN CSCCNC(=O)[C@H](C)CC#N 596659655 346879413 /nfs/dbraw/zinc/87/94/13/346879413.db2.gz OYEDVVKMSGJXRY-SSDOTTSWSA-N 0 0 186.280 1.015 10 30 ADEERN CCOCCCNC(=O)[C@H](C)CC#N 596631216 346879438 /nfs/dbraw/zinc/87/94/38/346879438.db2.gz XPAGFLARGYTTEQ-SECBINFHSA-N 0 0 198.266 1.079 10 30 ADEERN C[C@H](CC#N)C(=O)Nc1nccs1 596679691 346879451 /nfs/dbraw/zinc/87/94/51/346879451.db2.gz KDDXAYKPYHGCRB-ZCFIWIBFSA-N 0 0 195.247 1.631 10 30 ADEERN C[C@H](CC#N)C(=O)N1CCCC[C@H]1C 596633688 346879518 /nfs/dbraw/zinc/87/95/18/346879518.db2.gz OSDMHENFQYKNFI-NXEZZACHSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@@H](CC#N)C(=O)N1CCCC[C@@H]1C 596633689 346879559 /nfs/dbraw/zinc/87/95/59/346879559.db2.gz OSDMHENFQYKNFI-UWVGGRQHSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@@H](CC#N)C(=O)Nc1ccccn1 596703717 346879563 /nfs/dbraw/zinc/87/95/63/346879563.db2.gz SGSTYSKJZBJILH-QMMMGPOBSA-N 0 0 189.218 1.570 10 30 ADEERN C[C@H]1CCCCN1C(=O)[C@H](C)CC#N 596633691 346879586 /nfs/dbraw/zinc/87/95/86/346879586.db2.gz OSDMHENFQYKNFI-ZJUUUORDSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@H](CC#N)C(=O)N[C@H](C)C1CC1 596664708 346879592 /nfs/dbraw/zinc/87/95/92/346879592.db2.gz FOLMJCWCZBNDAH-HTQZYQBOSA-N 0 0 180.251 1.451 10 30 ADEERN CCC(CC)NC(=O)[C@H](C)CC#N 596627656 346879600 /nfs/dbraw/zinc/87/96/00/346879600.db2.gz CBRPYBDFTAVQMG-MRVPVSSYSA-N 0 0 182.267 1.841 10 30 ADEERN C[C@@H](CC#N)C(=O)N[C@@H](C)C1CC1 596664713 346879602 /nfs/dbraw/zinc/87/96/02/346879602.db2.gz FOLMJCWCZBNDAH-YUMQZZPRSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@H](CC#N)C(=O)N1C2CCC1CC2 596702316 346879604 /nfs/dbraw/zinc/87/96/04/346879604.db2.gz 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/nfs/dbraw/zinc/88/48/61/346884861.db2.gz ZTMLODOYBXLEOT-BDAKNGLRSA-N 0 0 194.278 1.698 10 30 ADEERN Cn1cccc1CN1CC(CC#N)C1 597194069 346884897 /nfs/dbraw/zinc/88/48/97/346884897.db2.gz MWUHNULJTNZZIH-UHFFFAOYSA-N 0 0 189.262 1.371 10 30 ADEERN Cc1ccoc1CN1CC(CC#N)C1 597193984 346884915 /nfs/dbraw/zinc/88/49/15/346884915.db2.gz LVAVNNGUOBYMNT-UHFFFAOYSA-N 0 0 190.246 1.934 10 30 ADEERN CC(C)[C@H](C#N)NC(=O)[C@H](C)CC#N 597187322 346884966 /nfs/dbraw/zinc/88/49/66/346884966.db2.gz CUSOYMDPASMWSY-BDAKNGLRSA-N 0 0 193.250 1.201 10 30 ADEERN C[C@@H](C#N)CNC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 597202023 346884985 /nfs/dbraw/zinc/88/49/85/346884985.db2.gz YIPVBCSHNPUBLF-AXTSPUMRSA-N 0 0 192.262 1.308 10 30 ADEERN Cc1nocc1CN1CC(CC#N)C1 597204157 346885329 /nfs/dbraw/zinc/88/53/29/346885329.db2.gz RONPVEYPLOJQHD-UHFFFAOYSA-N 0 0 191.234 1.329 10 30 ADEERN C[C@H](CC#N)C(=O)NC[C@@H]1CC1(C)C 597218096 346885336 /nfs/dbraw/zinc/88/53/36/346885336.db2.gz SVIYVWGNPHNERK-BDAKNGLRSA-N 0 0 194.278 1.698 10 30 ADEERN C[C@@H](CC#N)C(=O)NC[C@@H]1CC1(C)C 597218098 346885350 /nfs/dbraw/zinc/88/53/50/346885350.db2.gz SVIYVWGNPHNERK-IUCAKERBSA-N 0 0 194.278 1.698 10 30 ADEERN C[C@@]1(C#N)CCN(CC2(F)CC2)C1 597230726 346885432 /nfs/dbraw/zinc/88/54/32/346885432.db2.gz ILWQNOVWNSGZND-VIFPVBQESA-N 0 0 182.242 1.724 10 30 ADEERN CCN(CC1CC1)C(=O)[C@H](C)CC#N 597215034 346885469 /nfs/dbraw/zinc/88/54/69/346885469.db2.gz PDLPCGBKWOFAPZ-SECBINFHSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@@H](CC#N)C(=O)NC[C@H]1CC1(C)C 597218097 346885480 /nfs/dbraw/zinc/88/54/80/346885480.db2.gz SVIYVWGNPHNERK-DTWKUNHWSA-N 0 0 194.278 1.698 10 30 ADEERN C[C@@]1(C#N)CCN(Cc2cocn2)C1 597232893 346885507 /nfs/dbraw/zinc/88/55/07/346885507.db2.gz XWKGBXVBCFAHNC-JTQLQIEISA-N 0 0 191.234 1.410 10 30 ADEERN Cc1c[nH]nc1CN1CC(CC#N)C1 597203531 346885548 /nfs/dbraw/zinc/88/55/48/346885548.db2.gz JSXJHDKREXAZBI-UHFFFAOYSA-N 0 0 190.250 1.064 10 30 ADEERN N#CCC1CN(CC2(F)CC2)C1 597204186 346885569 /nfs/dbraw/zinc/88/55/69/346885569.db2.gz 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C[C@@H](CC#N)C(=O)N[C@@H]1CC=CCC1 597271216 346886080 /nfs/dbraw/zinc/88/60/80/346886080.db2.gz MZEQSQNSKXZMNB-VHSXEESVSA-N 0 0 192.262 1.761 10 30 ADEERN C=CC[C@H](C)NC(=O)[C@H](C)CC#N 597259777 346886081 /nfs/dbraw/zinc/88/60/81/346886081.db2.gz IFZADEFBWCHUHZ-BDAKNGLRSA-N 0 0 180.251 1.617 10 30 ADEERN C[C@H](CC#N)C(=O)N[C@H]1CC=CCC1 597271217 346886086 /nfs/dbraw/zinc/88/60/86/346886086.db2.gz MZEQSQNSKXZMNB-ZJUUUORDSA-N 0 0 192.262 1.761 10 30 ADEERN C[C@@H](CC#N)C(=O)NCCCC1CC1 597269338 346886093 /nfs/dbraw/zinc/88/60/93/346886093.db2.gz RKLJQDADENTSBX-VIFPVBQESA-N 0 0 194.278 1.843 10 30 ADEERN C=CC[C@@H](C)NC(=O)[C@H](C)CC#N 597259780 346886127 /nfs/dbraw/zinc/88/61/27/346886127.db2.gz IFZADEFBWCHUHZ-RKDXNWHRSA-N 0 0 180.251 1.617 10 30 ADEERN CC[C@H](COC)NC(=O)[C@H](C)CC#N 597280329 346886130 /nfs/dbraw/zinc/88/61/30/346886130.db2.gz OEUOANRTWTZQKC-RKDXNWHRSA-N 0 0 198.266 1.077 10 30 ADEERN CC1(C)CC[C@H]1C(=O)NC1(C#N)CC1 597248852 346886131 /nfs/dbraw/zinc/88/61/31/346886131.db2.gz GXAOCCPJNILFHI-QMMMGPOBSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@H](CC#N)C(=O)NCCCC1CC1 597269337 346886133 /nfs/dbraw/zinc/88/61/33/346886133.db2.gz RKLJQDADENTSBX-SECBINFHSA-N 0 0 194.278 1.843 10 30 ADEERN N#CC1(NC(=O)[C@H]2C[C@@H]3C[C@@H]3C2)CC1 597249515 346886142 /nfs/dbraw/zinc/88/61/42/346886142.db2.gz SWSQEYHPOYXTBN-AYMMMOKOSA-N 0 0 190.246 1.205 10 30 ADEERN C=CC[C@@H](C)NC(=O)[C@@H](C)CC#N 597259778 346886159 /nfs/dbraw/zinc/88/61/59/346886159.db2.gz IFZADEFBWCHUHZ-DTWKUNHWSA-N 0 0 180.251 1.617 10 30 ADEERN C=CCCCN(C)C(=O)[C@H](C)CC#N 597273403 346886174 /nfs/dbraw/zinc/88/61/74/346886174.db2.gz PFFHTCZJTQYPEE-SNVBAGLBSA-N 0 0 194.278 1.961 10 30 ADEERN C[C@H](CC#N)C(=O)N[C@@H]1CCSC1 597307201 346886609 /nfs/dbraw/zinc/88/66/09/346886609.db2.gz OJFHLZUHVJDWKR-HTQZYQBOSA-N 0 0 198.291 1.158 10 30 ADEERN CC(C)[C@H](C)CNC(=O)[C@@H](C)CC#N 597282248 346886620 /nfs/dbraw/zinc/88/66/20/346886620.db2.gz IWAKOAPKFVIULM-VHSXEESVSA-N 0 0 196.294 1.944 10 30 ADEERN C[C@@H](CC#N)C(=O)N1CCC(C)(C)C1 597312682 346886632 /nfs/dbraw/zinc/88/66/32/346886632.db2.gz AMYVTIBGIDEJHP-VIFPVBQESA-N 0 0 194.278 1.795 10 30 ADEERN C[C@H]1CCN(C(=O)[C@H](C)CC#N)[C@@H]1C 597344243 346886636 /nfs/dbraw/zinc/88/66/36/346886636.db2.gz LYPUHIJFBQUUFK-IVZWLZJFSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@H](CC#N)C(=O)NC(C)(C)C1CC1 597292745 346886653 /nfs/dbraw/zinc/88/66/53/346886653.db2.gz IANFECGVERXMSD-MRVPVSSYSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@H]1C[C@@H](C)CN1C(=O)[C@H](C)CC#N 597287840 346886665 /nfs/dbraw/zinc/88/66/65/346886665.db2.gz QYJMYOIKZUGAPZ-BBBLOLIVSA-N 0 0 194.278 1.793 10 30 ADEERN C[C@@H](CC#N)C(=O)NC(C)(C)C1CC1 597292747 346886672 /nfs/dbraw/zinc/88/66/72/346886672.db2.gz IANFECGVERXMSD-QMMMGPOBSA-N 0 0 194.278 1.841 10 30 ADEERN CC(C)[C@@H](C)CNC(=O)[C@H](C)CC#N 597282249 346886675 /nfs/dbraw/zinc/88/66/75/346886675.db2.gz IWAKOAPKFVIULM-ZJUUUORDSA-N 0 0 196.294 1.944 10 30 ADEERN C[C@H](CC#N)C(=O)NCc1ccc[nH]1 597303701 346886679 /nfs/dbraw/zinc/88/66/79/346886679.db2.gz JNGLUPVJSMLTCS-MRVPVSSYSA-N 0 0 191.234 1.181 10 30 ADEERN C[C@@H]1CN(C(=O)[C@H](C)CC#N)C[C@@H]1C 597321979 346886681 /nfs/dbraw/zinc/88/66/81/346886681.db2.gz YBBSQNXZTRIWTC-BBBLOLIVSA-N 0 0 194.278 1.651 10 30 ADEERN C[C@@H](CC#N)C(=O)N1C[C@@H](C)[C@@H](C)C1 597321981 346886684 /nfs/dbraw/zinc/88/66/84/346886684.db2.gz YBBSQNXZTRIWTC-LPEHRKFASA-N 0 0 194.278 1.651 10 30 ADEERN C[C@H]1CCN(C(=O)[C@H](C)CC#N)[C@H]1C 597344241 346886690 /nfs/dbraw/zinc/88/66/90/346886690.db2.gz LYPUHIJFBQUUFK-AEJSXWLSSA-N 0 0 194.278 1.793 10 30 ADEERN CCC1(NC(=O)[C@H](C)CC#N)CCC1 597335876 346886699 /nfs/dbraw/zinc/88/66/99/346886699.db2.gz DXLGYIYQYYCAKO-SECBINFHSA-N 0 0 194.278 1.985 10 30 ADEERN C[C@@H](CC#N)C(=O)NCCC1CC1 597305828 346886702 /nfs/dbraw/zinc/88/67/02/346886702.db2.gz GNKXGGZHXSRUHZ-QMMMGPOBSA-N 0 0 180.251 1.452 10 30 ADEERN C[C@@H](CC#N)C(=O)N1C[C@H](C)C[C@@H]1C 597287843 346886708 /nfs/dbraw/zinc/88/67/08/346886708.db2.gz 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C=C(C)[C@H](CO)n1cc(C2CC2)nn1 641084074 347561393 /nfs/dbraw/zinc/56/13/93/347561393.db2.gz GFLWZIXNOZPHFB-JTQLQIEISA-N 0 0 193.250 1.265 10 30 ADEERN C=C(C)[C@@H](CO)n1cc(/C=C\C)nn1 641084239 347561507 /nfs/dbraw/zinc/56/15/07/347561507.db2.gz ITVPSENBEAHISW-UMCURTJPSA-N 0 0 193.250 1.421 10 30 ADEERN C=C(C)[C@H](CO)n1cc(/C=C/C)nn1 641084240 347561576 /nfs/dbraw/zinc/56/15/76/347561576.db2.gz ITVPSENBEAHISW-YEZKRMTDSA-N 0 0 193.250 1.421 10 30 ADEERN C=CCCC[C@H](C)n1cc(CO)nn1 641235828 347563049 /nfs/dbraw/zinc/56/30/49/347563049.db2.gz ZIMCVQJQYYXXPS-VIFPVBQESA-N 0 0 195.266 1.688 10 30 ADEERN C=CCCC[C@@H](C)n1cc(CO)nn1 641235827 347563107 /nfs/dbraw/zinc/56/31/07/347563107.db2.gz ZIMCVQJQYYXXPS-SECBINFHSA-N 0 0 195.266 1.688 10 30 ADEERN C=CCCC(=O)N1CC[C@H]1C 641240153 347563525 /nfs/dbraw/zinc/56/35/25/347563525.db2.gz DFTMEGOJINNVSI-MRVPVSSYSA-N 0 0 153.225 1.573 10 30 ADEERN C=CCCC(=O)N1CC[C@@H]1C 641240154 347563538 /nfs/dbraw/zinc/56/35/38/347563538.db2.gz DFTMEGOJINNVSI-QMMMGPOBSA-N 0 0 153.225 1.573 10 30 ADEERN C=C1CC(C)(C(=O)N2CC[C@@H]2C)C1 641246807 347567917 /nfs/dbraw/zinc/56/79/17/347567917.db2.gz JPCXTPPNZYWGDJ-VIFPVBQESA-N 0 0 179.263 1.964 10 30 ADEERN C=CCN(C)c1ncncc1C 641500382 347573724 /nfs/dbraw/zinc/57/37/24/347573724.db2.gz GWEQZWMUSFFSQV-UHFFFAOYSA-N 0 0 163.224 1.407 10 30 ADEERN C=CCCN(C)c1ncncc1C 641524730 347574964 /nfs/dbraw/zinc/57/49/64/347574964.db2.gz DFKXRMOSKOIHKZ-UHFFFAOYSA-N 0 0 177.251 1.797 10 30 ADEERN CCC(=O)Cn1c(C#N)nc(C)c1C 641543092 347575806 /nfs/dbraw/zinc/57/58/06/347575806.db2.gz PZWCXYBXGXUFAV-UHFFFAOYSA-N 0 0 191.234 1.351 10 30 ADEERN C=C1CN(c2ncc(Cl)cn2)C1 641658330 347578152 /nfs/dbraw/zinc/57/81/52/347578152.db2.gz GAZDEVZZIOQCRJ-UHFFFAOYSA-N 0 0 181.626 1.506 10 30 ADEERN C=C1CN(c2nc(C3CC3)ns2)C1 641658635 347578160 /nfs/dbraw/zinc/57/81/60/347578160.db2.gz IBSGOXRXABNPLQ-UHFFFAOYSA-N 0 0 193.275 1.792 10 30 ADEERN C=C1CN(c2cc(OCC)ncn2)C1 641658411 347578169 /nfs/dbraw/zinc/57/81/69/347578169.db2.gz GVXHLSGBUPTQAG-UHFFFAOYSA-N 0 0 191.234 1.252 10 30 ADEERN C=C1CN(c2ccnc(C)n2)C1 641658019 347578214 /nfs/dbraw/zinc/57/82/14/347578214.db2.gz BIAIEAWIAGMFKM-UHFFFAOYSA-N 0 0 161.208 1.161 10 30 ADEERN C=C1CN(c2cc(C)ncn2)C1 641658513 347578218 /nfs/dbraw/zinc/57/82/18/347578218.db2.gz HGOFSEHULWYAOU-UHFFFAOYSA-N 0 0 161.208 1.161 10 30 ADEERN C=C1CN(c2nc(C)cc(C)n2)C1 641658185 347578249 /nfs/dbraw/zinc/57/82/49/347578249.db2.gz DJTOCFYAQSKEFX-UHFFFAOYSA-N 0 0 175.235 1.470 10 30 ADEERN C=C1CN(c2cc(CC)nc(C)n2)C1 641658289 347578348 /nfs/dbraw/zinc/57/83/48/347578348.db2.gz FTRUEYBBIKNQKW-UHFFFAOYSA-N 0 0 189.262 1.724 10 30 ADEERN C=C1CN(c2nc(C)cc(OC)n2)C1 641658419 347578389 /nfs/dbraw/zinc/57/83/89/347578389.db2.gz HBJXKVICSRRPKF-UHFFFAOYSA-N 0 0 191.234 1.170 10 30 ADEERN C=C(C)C[C@H](C)C(=O)N[C@@H](C)COC 641674487 347578745 /nfs/dbraw/zinc/57/87/45/347578745.db2.gz XXGJOBCZHVUCLF-UWVGGRQHSA-N 0 0 199.294 1.740 10 30 ADEERN C=C1CN(c2ccnc(C3CC3)n2)C1 641659722 347578845 /nfs/dbraw/zinc/57/88/45/347578845.db2.gz ULZDCYPCHLONLP-UHFFFAOYSA-N 0 0 187.246 1.730 10 30 ADEERN C=C1CN(c2nc(C)ns2)C1 641658643 347578929 /nfs/dbraw/zinc/57/89/29/347578929.db2.gz IFSGYBAZDLFSIT-UHFFFAOYSA-N 0 0 167.237 1.223 10 30 ADEERN CC#CCCOc1ccc(OC)nc1 641732417 347582588 /nfs/dbraw/zinc/58/25/88/347582588.db2.gz DSCBVDCQXLCNSQ-UHFFFAOYSA-N 0 0 191.230 1.882 10 30 ADEERN C=C(C)CCn1cc(OC)cn1 641728534 347581522 /nfs/dbraw/zinc/58/15/22/347581522.db2.gz CHLLKGJROXWBBG-UHFFFAOYSA-N 0 0 166.224 1.858 10 30 ADEERN CC#CCn1ccc(OCC)n1 641729477 347582097 /nfs/dbraw/zinc/58/20/97/347582097.db2.gz COGSDOLZOVMBFL-UHFFFAOYSA-N 0 0 164.208 1.305 10 30 ADEERN C=C[C@@H](C)NC(=O)N1CC[C@H]1C 641811989 347585339 /nfs/dbraw/zinc/58/53/39/347585339.db2.gz DLTCHLKEQUACHM-HTQZYQBOSA-N 0 0 168.240 1.365 10 30 ADEERN C=C[C@H](C)NC(=O)N1CC[C@H]1C 641811990 347585355 /nfs/dbraw/zinc/58/53/55/347585355.db2.gz DLTCHLKEQUACHM-JGVFFNPUSA-N 0 0 168.240 1.365 10 30 ADEERN C=CC[C@@H](C)NC(=O)N1CC[C@@H]1C 641810840 347585416 /nfs/dbraw/zinc/58/54/16/347585416.db2.gz DRUHEIXIEFTDGV-BDAKNGLRSA-N 0 0 182.267 1.755 10 30 ADEERN C=C[C@H](C)NC(=O)N1CC[C@@H]1C 641811992 347585475 /nfs/dbraw/zinc/58/54/75/347585475.db2.gz DLTCHLKEQUACHM-YUMQZZPRSA-N 0 0 168.240 1.365 10 30 ADEERN C=CC[C@H](C)NC(=O)N1CC[C@H]1C 641810841 347585549 /nfs/dbraw/zinc/58/55/49/347585549.db2.gz DRUHEIXIEFTDGV-DTWKUNHWSA-N 0 0 182.267 1.755 10 30 ADEERN C=C[C@@H](C)NC(=O)N1CC[C@@H]1C 641811991 347585627 /nfs/dbraw/zinc/58/56/27/347585627.db2.gz DLTCHLKEQUACHM-SFYZADRCSA-N 0 0 168.240 1.365 10 30 ADEERN C=CC[C@H](C)NC(=O)N1CC[C@@H]1C 641810842 347585692 /nfs/dbraw/zinc/58/56/92/347585692.db2.gz DRUHEIXIEFTDGV-IUCAKERBSA-N 0 0 182.267 1.755 10 30 ADEERN C=CC[C@@H](C)NC(=O)N1CC[C@H]1C 641810843 347585736 /nfs/dbraw/zinc/58/57/36/347585736.db2.gz DRUHEIXIEFTDGV-RKDXNWHRSA-N 0 0 182.267 1.755 10 30 ADEERN C=CCOCCOc1ccc(C)nc1 642116805 347589452 /nfs/dbraw/zinc/58/94/52/347589452.db2.gz MGIOEUICLRRRJY-UHFFFAOYSA-N 0 0 193.246 1.971 10 30 ADEERN C=CCCCCN1C(=O)C[C@H](C)C1=O 642215198 347590846 /nfs/dbraw/zinc/59/08/46/347590846.db2.gz BXFBHIWQUFGAFA-VIFPVBQESA-N 0 0 195.262 1.738 10 30 ADEERN C=CCOCCOc1cc(C)n(C)n1 642208219 347590927 /nfs/dbraw/zinc/59/09/27/347590927.db2.gz MOICCHJWZFIVRD-UHFFFAOYSA-N 0 0 196.250 1.310 10 30 ADEERN C=CCN(CC=C)Cc1ccnn1C 642243023 347591408 /nfs/dbraw/zinc/59/14/08/347591408.db2.gz GXYJUAVHHXSUII-UHFFFAOYSA-N 0 0 191.278 1.594 10 30 ADEERN C=CCCCCn1ncccc1=O 642268382 347592248 /nfs/dbraw/zinc/59/22/48/347592248.db2.gz DPHJNQWMBXMFQD-UHFFFAOYSA-N 0 0 178.235 1.600 10 30 ADEERN C=C(C)CN(CC)C(=O)[C@H](C)OCC 642362591 347593860 /nfs/dbraw/zinc/59/38/60/347593860.db2.gz HJCDNKNPIXXBDS-JTQLQIEISA-N 0 0 199.294 1.836 10 30 ADEERN C=CCCCCOCCc1cn[nH]n1 642365365 347594423 /nfs/dbraw/zinc/59/44/23/347594423.db2.gz YTEUMTJCSPLZNX-UHFFFAOYSA-N 0 0 195.266 1.720 10 30 ADEERN C=C(C)CCOCCc1cn[nH]n1 642367200 347594575 /nfs/dbraw/zinc/59/45/75/347594575.db2.gz YPDXUIBMKXWZEM-UHFFFAOYSA-N 0 0 181.239 1.330 10 30 ADEERN C=C(C)CCOn1cccn1 642365300 347594587 /nfs/dbraw/zinc/59/45/87/347594587.db2.gz KJUWIBAGERACBR-UHFFFAOYSA-N 0 0 152.197 1.278 10 30 ADEERN C=C(CC)COCCc1cn[nH]n1 642367180 347594721 /nfs/dbraw/zinc/59/47/21/347594721.db2.gz KOTYQMRSKYLNGV-UHFFFAOYSA-N 0 0 181.239 1.330 10 30 ADEERN C=CCNC(=O)NCC[C@H]1CCCO1 642616015 347596738 /nfs/dbraw/zinc/59/67/38/347596738.db2.gz PRAVAFCLPFWOIF-SECBINFHSA-N 0 0 198.266 1.041 10 30 ADEERN CC#CCNC(=O)N[C@@H]1[C@H]2CCC[C@H]21 642765177 347604717 /nfs/dbraw/zinc/60/47/17/347604717.db2.gz WLBJKQYJSPROKB-MYJAWHEDSA-N 0 0 192.262 1.107 10 30 ADEERN CC#CCNC(=O)N[C@H]1[C@H]2CCC[C@H]21 642765176 347605183 /nfs/dbraw/zinc/60/51/83/347605183.db2.gz WLBJKQYJSPROKB-ILWJIGKKSA-N 0 0 192.262 1.107 10 30 ADEERN CC(C)(O)C#Cc1ccc(C#N)cc1 169860 351273125 /nfs/dbraw/zinc/27/31/25/351273125.db2.gz TVANBECCZHGWDQ-UHFFFAOYSA-N 0 0 185.226 1.681 10 30 ADEERN C[C@@H]1C(C)(C)NC(=S)O[C@]1(C)C#N 338250 351276172 /nfs/dbraw/zinc/27/61/72/351276172.db2.gz YZJHIUWJBGEESB-HZGVNTEJSA-N 0 0 198.291 1.588 10 30 ADEERN C=CCn1c(=O)cnc2ccccc21 480229 351281184 /nfs/dbraw/zinc/28/11/84/351281184.db2.gz VEXVUYUEHGSYGR-UHFFFAOYSA-N 0 0 186.214 1.583 10 30 ADEERN O=CCc1c[nH]c2ccc(O)cc12 895828 351282152 /nfs/dbraw/zinc/28/21/52/351282152.db2.gz OBFAPCIUSYHFIE-UHFFFAOYSA-N 0 0 175.187 1.615 10 30 endogenous,world ADEERN CC(C)=C1CC[C@@]2(C)O[C@H]2C1=O 1850521 351300260 /nfs/dbraw/zinc/30/02/60/351300260.db2.gz AKASWINDKIEEBO-VHSXEESVSA-N 0 0 166.220 1.843 10 30 endogenous,in-man ADEERN CC(C)=CCC=O 2037289 351302105 /nfs/dbraw/zinc/30/21/05/351302105.db2.gz PQTHXJVFTDWEEE-UHFFFAOYSA-N 0 0 98.145 1.542 10 30 ADEERN C[C@@H]1C(C)(C)NC(=S)O[C@@]1(C)C#N 3108824 351315734 /nfs/dbraw/zinc/31/57/34/351315734.db2.gz YZJHIUWJBGEESB-MUWHJKNJSA-N 0 0 198.291 1.588 10 30 ADEERN CCSc1ccc(/C(N)=N/O)cn1 4390292 351329235 /nfs/dbraw/zinc/32/92/35/351329235.db2.gz JNNDXXRORJKHMD-UHFFFAOYSA-N 0 0 197.263 1.288 10 30 ADEERN C[C@@H]1CC(=NO)C[C@@H](C)O1 5080500 351337468 /nfs/dbraw/zinc/33/74/68/351337468.db2.gz FHNSYVGRUCWKCU-PHDIDXHHSA-N 0 0 143.186 1.404 10 30 ADEERN CC(C)(O)/C=C1\C=CCC[C@H]1C=O 5167675 351340689 /nfs/dbraw/zinc/34/06/89/351340689.db2.gz GWKHZXGRPBDDKT-PCYYEKQGSA-N 0 0 180.247 1.849 10 30 ADEERN CC(C)C/C=N/O 5359504 351341806 /nfs/dbraw/zinc/34/18/06/351341806.db2.gz JAUPRNSQRRCCRR-GQCTYLIASA-N 0 0 101.149 1.493 10 30 in-vitro ADEERN CCOc1ccc([C@@H](C#N)C=O)cc1 5465992 351344586 /nfs/dbraw/zinc/34/45/86/351344586.db2.gz PJWACEXJBPNSSO-JTQLQIEISA-N 0 0 189.214 1.891 10 30 ADEERN CC[C@@H](C)/C(C)=N/NC(N)=S 5598957 351345634 /nfs/dbraw/zinc/34/56/34/351345634.db2.gz UNNYJSFTDNGZQP-YIRYLMMWSA-N 0 0 173.285 1.242 10 30 ADEERN CCSC[C@H]1CO1 5921855 351347655 /nfs/dbraw/zinc/34/76/55/351347655.db2.gz KDSVXIGJVLFKOE-RXMQYKEDSA-N 0 0 118.201 1.138 10 30 ADEERN CCSC[C@@H]1CO1 5921851 351347677 /nfs/dbraw/zinc/34/76/77/351347677.db2.gz KDSVXIGJVLFKOE-YFKPBYRVSA-N 0 0 118.201 1.138 10 30 ADEERN CCS[C@H](C)CC=O 5921874 351348308 /nfs/dbraw/zinc/34/83/08/351348308.db2.gz SIWPVNYSXLWJNM-ZCFIWIBFSA-N 0 0 132.228 1.717 10 30 ADEERN CCS[C@@H](C)CC=O 5921870 351348443 /nfs/dbraw/zinc/34/84/43/351348443.db2.gz SIWPVNYSXLWJNM-LURJTMIESA-N 0 0 132.228 1.717 10 30 ADEERN O=C[C@@H]1CCCCC12OCCO2 6691845 351353779 /nfs/dbraw/zinc/35/37/79/351353779.db2.gz ODAJABAGFBBMEW-QMMMGPOBSA-N 0 0 170.208 1.119 10 30 ADEERN O=C[C@H]1CCCCC12OCCO2 6691846 351354217 /nfs/dbraw/zinc/35/42/17/351354217.db2.gz ODAJABAGFBBMEW-MRVPVSSYSA-N 0 0 170.208 1.119 10 30 ADEERN Cc1cc(C)c(C(=O)NO)cc1C 9371881 351359962 /nfs/dbraw/zinc/35/99/62/351359962.db2.gz YGEBBLXNTQWYDJ-UHFFFAOYSA-N 0 0 179.219 1.731 10 30 ADEERN c1cc2cc(OC[C@@H]3CO3)ccc2[nH]1 11919689 351361897 /nfs/dbraw/zinc/36/18/97/351361897.db2.gz QEXOXABEHNRXRP-SNVBAGLBSA-N 0 0 189.214 1.946 10 30 ADEERN c1cc2cc(OC[C@H]3CO3)ccc2[nH]1 11919690 351362023 /nfs/dbraw/zinc/36/20/23/351362023.db2.gz QEXOXABEHNRXRP-JTQLQIEISA-N 0 0 189.214 1.946 10 30 ADEERN C[C@@H]1CCC(=O)C2=C1C(=O)CC2 19864980 351395911 /nfs/dbraw/zinc/39/59/11/351395911.db2.gz WBADQJVVHBZUJL-ZCFIWIBFSA-N 0 0 164.204 1.645 10 30 ADEERN Cc1cc(O)c2c(n1)C(=O)C=CC2=O 13891729 351372186 /nfs/dbraw/zinc/37/21/86/351372186.db2.gz KJLIJEUZKMWVAO-UHFFFAOYSA-N 0 0 189.170 1.031 10 30 ADEERN C=C(C(=O)OC[C@H](C)CC)[C@@H](C)O 14489899 351373382 /nfs/dbraw/zinc/37/33/82/351373382.db2.gz BAAJXLRVWJHRQH-VXNVDRBHSA-N 0 0 186.251 1.513 10 30 endogenous,in-man ADEERN C=C(C(=O)OC[C@@H](C)CC)[C@@H](C)O 14489901 351373578 /nfs/dbraw/zinc/37/35/78/351373578.db2.gz BAAJXLRVWJHRQH-IONNQARKSA-N 0 0 186.251 1.513 10 30 endogenous,in-man ADEERN C=C(C(=O)OC[C@@H](C)CC)[C@H](C)O 14489904 351374092 /nfs/dbraw/zinc/37/40/92/351374092.db2.gz BAAJXLRVWJHRQH-CBAPKCEASA-N 0 0 186.251 1.513 10 30 endogenous,in-man ADEERN C=C(C(=O)OC[C@H](C)CC)[C@H](C)O 14489903 351374096 /nfs/dbraw/zinc/37/40/96/351374096.db2.gz BAAJXLRVWJHRQH-APPZFPTMSA-N 0 0 186.251 1.513 10 30 endogenous,in-man ADEERN C=CCOS(=O)(=O)c1ccccc1 14679883 351376207 /nfs/dbraw/zinc/37/62/07/351376207.db2.gz PZJDKDVITVGDLW-UHFFFAOYSA-N 0 0 198.243 1.578 10 30 ADEERN CCc1n[nH]c(C)c1C#N 19043378 351386805 /nfs/dbraw/zinc/38/68/05/351386805.db2.gz HQWVLKWFSZQUOL-UHFFFAOYSA-N 0 0 135.170 1.152 10 30 ADEERN C[C@@H]1CN(CCCC#N)C[C@@H](C)O1 19438279 351390760 /nfs/dbraw/zinc/39/07/60/351390760.db2.gz FUTHDZJVNBCZCD-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN OCC#Cc1nccc2sccc12 19721680 351393279 /nfs/dbraw/zinc/39/32/79/351393279.db2.gz DGPQDSJVYXLAFN-UHFFFAOYSA-N 0 0 189.239 1.640 10 30 ADEERN c1cc([C@H]2CO2)ccn1 19730645 351394502 /nfs/dbraw/zinc/39/45/02/351394502.db2.gz KRROYLIDJBSPDW-SSDOTTSWSA-N 0 0 121.139 1.153 10 30 ADEERN CC(C)=[NH+]c1cc(=O)[nH][n-]1 20161445 351401475 /nfs/dbraw/zinc/40/14/75/351401475.db2.gz QBFRBAZEPZOQJZ-UHFFFAOYSA-N 0 0 139.158 1.228 10 30 ADEERN CC(C)C1=CCCC1=O 21996730 351410250 /nfs/dbraw/zinc/41/02/50/351410250.db2.gz JNCLDKOIXGVRQL-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN c1ccc2c(c1)CCN2C[C@H]1CO1 22178103 351413184 /nfs/dbraw/zinc/41/31/84/351413184.db2.gz QJAGSNVHXUDSKU-JTQLQIEISA-N 0 0 175.231 1.448 10 30 ADEERN c1ccc2c(c1)ncn2C[C@H]1CO1 22213723 351413124 /nfs/dbraw/zinc/41/31/24/351413124.db2.gz KHDIPQWTMKSQGE-QMMMGPOBSA-N 0 0 174.203 1.435 10 30 ADEERN CC[C@@H](C)Oc1n[nH]c(N)c1C#N 22218977 351413313 /nfs/dbraw/zinc/41/33/13/351413313.db2.gz VKRWSXOBSCRFBH-RXMQYKEDSA-N 0 0 180.211 1.041 10 30 ADEERN C[C@@H]1CCCC[C@@]1(N)C#N 22171583 351413426 /nfs/dbraw/zinc/41/34/26/351413426.db2.gz XLANTDJWMAKCLI-HTQZYQBOSA-N 0 0 138.214 1.418 10 30 ADEERN C[C@@](N)(C#N)CCc1ccc(O)cc1 22221210 351413647 /nfs/dbraw/zinc/41/36/47/351413647.db2.gz PZEPVDLIQJUKDJ-NSHDSACASA-N 0 0 190.246 1.566 10 30 ADEERN c1ccc2c(c1)CCN2C[C@@H]1CO1 22178100 351413990 /nfs/dbraw/zinc/41/39/90/351413990.db2.gz QJAGSNVHXUDSKU-SNVBAGLBSA-N 0 0 175.231 1.448 10 30 ADEERN O=C[C@@H]1CCc2cccnc21 24321517 351416038 /nfs/dbraw/zinc/41/60/38/351416038.db2.gz ATCQURPFXQSPKC-QMMMGPOBSA-N 0 0 147.177 1.310 10 30 ADEERN C[C@@H]1O[C@@]1(C)/C=C/[C@@H]1OC1(C)C 25624393 351418460 /nfs/dbraw/zinc/41/84/60/351418460.db2.gz AJXYQJKBNYBUFD-SMZHBDBGSA-N 0 0 168.236 1.897 10 30 ADEERN C[C@@H]1O[C@H](C)CC=C1/C=N/O 26839174 351420814 /nfs/dbraw/zinc/42/08/14/351420814.db2.gz HLLHRZVCCPRVSH-XTCFJHOXSA-N 0 0 155.197 1.570 10 30 ADEERN C[C@@H]1CCc2[nH]nc(C#N)c21 28381760 351422180 /nfs/dbraw/zinc/42/21/80/351422180.db2.gz CKAGOGCNWZHYPL-RXMQYKEDSA-N 0 0 147.181 1.331 10 30 ADEERN SCc1cscn1 31890176 351424643 /nfs/dbraw/zinc/42/46/43/351424643.db2.gz SNCMPUVRAZFKCG-UHFFFAOYSA-N 0 0 131.225 1.573 10 30 ADEERN CC(C)(O)CNc1ccccc1C#N 32008241 351425323 /nfs/dbraw/zinc/42/53/23/351425323.db2.gz MHRDPPJGFIVJFU-UHFFFAOYSA-N 0 0 190.246 1.741 10 30 ADEERN CC(C)(O)CNc1cccc(C#N)c1 32008242 351425566 /nfs/dbraw/zinc/42/55/66/351425566.db2.gz CNPANEUFYCVHHW-UHFFFAOYSA-N 0 0 190.246 1.741 10 30 ADEERN CC(=O)C[C@@H](C)S 32165360 351426650 /nfs/dbraw/zinc/42/66/50/351426650.db2.gz KHIPEWLRUGVKIC-RXMQYKEDSA-N 0 0 118.201 1.284 10 30 endogenous,in-man ADEERN CC[C@@H](C)C[C@H]1CO1 32183248 351427513 /nfs/dbraw/zinc/42/75/13/351427513.db2.gz DCURUSMYSILIGA-RQJHMYQMSA-N 0 0 114.188 1.821 10 30 ADEERN CC[C@@H](C)C[C@@H]1CO1 32183244 351427622 /nfs/dbraw/zinc/42/76/22/351427622.db2.gz DCURUSMYSILIGA-RNFRBKRXSA-N 0 0 114.188 1.821 10 30 ADEERN CC(C)(O)C(=O)/C=C\c1ccco1 33285509 351430632 /nfs/dbraw/zinc/43/06/32/351430632.db2.gz KXGKDYVPFWTTGA-WAYWQWQTSA-N 0 0 180.203 1.633 10 30 ADEERN CC(C)(O)C#Cc1ccccc1O 34115625 351434587 /nfs/dbraw/zinc/43/45/87/351434587.db2.gz XZQZJVNPUUFDQY-UHFFFAOYSA-N 0 0 176.215 1.515 10 30 ADEERN O=S1(=O)CC[C@H](c2ccccc2)O1 34161379 351435995 /nfs/dbraw/zinc/43/59/95/351435995.db2.gz XOIITSNFWVWVJY-SECBINFHSA-N 0 0 198.243 1.478 10 30 ADEERN CC[C@@H](C#N)SC 34226564 351436599 /nfs/dbraw/zinc/43/65/99/351436599.db2.gz ZJAKITOEQQTZLI-YFKPBYRVSA-N 0 0 115.201 1.652 10 30 ADEERN O=C[C@@H]1O[C@H]1COCc1ccccc1 34216599 351436926 /nfs/dbraw/zinc/43/69/26/351436926.db2.gz AOHLUAAULDSDPB-QWRGUYRKSA-N 0 0 192.214 1.170 10 30 ADEERN C[C@@H]1CCC[C@@H](C)N1NCC#N 34299884 351438065 /nfs/dbraw/zinc/43/80/65/351438065.db2.gz BXVUVTNRAIHLQT-RKDXNWHRSA-N 0 0 167.256 1.277 10 30 ADEERN [N-]=[N+]=Nc1ccc([N+](=O)[O-])cn1 34333550 351438966 /nfs/dbraw/zinc/43/89/66/351438966.db2.gz TUQUNZYKJDZNFV-UHFFFAOYSA-N 0 0 165.112 1.932 10 30 in-vitro ADEERN C[C@H](CC=O)O[C@@H]1CCCCO1 34449130 351440421 /nfs/dbraw/zinc/44/04/21/351440421.db2.gz LTDOPTVIIUBRNB-RKDXNWHRSA-N 0 0 172.224 1.507 10 30 ADEERN C#CCCC(=O)Nc1ccc(O)cc1 34450009 351440455 /nfs/dbraw/zinc/44/04/55/351440455.db2.gz WFVWPYDALSPQJM-UHFFFAOYSA-N 0 0 189.214 1.744 10 30 ADEERN C[C@H](CC=O)O[C@H]1CCCCO1 34449132 351440614 /nfs/dbraw/zinc/44/06/14/351440614.db2.gz LTDOPTVIIUBRNB-BDAKNGLRSA-N 0 0 172.224 1.507 10 30 ADEERN C=C1C(=O)O[C@H](CCCCC)[C@H]1CO 34450674 351440634 /nfs/dbraw/zinc/44/06/34/351440634.db2.gz IAKVDPBQACHUNY-VHSXEESVSA-N 0 0 198.262 1.657 10 30 ADEERN C#C[C@H](OC(C)=O)c1ccccc1 34455018 351441358 /nfs/dbraw/zinc/44/13/58/351441358.db2.gz RIUOEWCMERGVQY-NSHDSACASA-N 0 0 174.199 1.924 10 30 ADEERN CC(C)=CCCC=O 34539584 351442734 /nfs/dbraw/zinc/44/27/34/351442734.db2.gz FGQDVQHPEUMVJL-UHFFFAOYSA-N 0 0 112.172 1.932 10 30 ADEERN C=CC[C@H](CO)CCC 34578463 351443260 /nfs/dbraw/zinc/44/32/60/351443260.db2.gz FQNULKBTKGWZAI-QMMMGPOBSA-N 0 0 128.215 1.971 10 30 ADEERN N/N=C/c1ccc(C(F)(F)F)cc1 34575065 351443617 /nfs/dbraw/zinc/44/36/17/351443617.db2.gz PGAHUJGUYJGSDA-WLRTZDKTSA-N 0 0 188.152 1.998 10 30 ADEERN [N-]=[N+]=Nc1ccc2nncn2n1 34611785 351444762 /nfs/dbraw/zinc/44/47/62/351444762.db2.gz AWYDHNWOPDKKJA-UHFFFAOYSA-N 0 0 161.128 1.066 10 30 ADEERN N#Cc1cc2cnccc2[nH]c1=O 34628707 351444906 /nfs/dbraw/zinc/44/49/06/351444906.db2.gz LSWOATMFSGNETB-UHFFFAOYSA-N 0 0 171.159 1.207 10 30 ADEERN C[C@@](C#N)(NC1CC1)C1CC1 34973874 351446814 /nfs/dbraw/zinc/44/68/14/351446814.db2.gz ZZGFBIWQPXCYAK-VIFPVBQESA-N 0 0 150.225 1.431 10 30 ADEERN CC(C)C(=O)[C@@H](C)C#N 34975750 351446863 /nfs/dbraw/zinc/44/68/63/351446863.db2.gz IFNRNSCEUFMJHN-LURJTMIESA-N 0 0 125.171 1.371 10 30 ADEERN CC[C@@H](C)C(=O)[C@H](C)C#N 34975744 351446958 /nfs/dbraw/zinc/44/69/58/351446958.db2.gz BJUBFTIOYBOGEJ-RNFRBKRXSA-N 0 0 139.198 1.761 10 30 ADEERN CC[C@@H](C)C(=O)[C@@H](C)C#N 34975741 351447044 /nfs/dbraw/zinc/44/70/44/351447044.db2.gz BJUBFTIOYBOGEJ-RQJHMYQMSA-N 0 0 139.198 1.761 10 30 ADEERN C[C@@H]1COCCN1CCCC#N 35775986 351454324 /nfs/dbraw/zinc/45/43/24/351454324.db2.gz HIXZRCCYHJTURX-SECBINFHSA-N 0 0 168.240 1.011 10 30 ADEERN OCCCC#Cc1ccco1 36419726 351456587 /nfs/dbraw/zinc/45/65/87/351456587.db2.gz ZZISUQPIMASFFO-UHFFFAOYSA-N 0 0 150.177 1.404 10 30 ADEERN [N-]=[N+]=Nc1ccncc1[N+](=O)[O-] 36419859 351456697 /nfs/dbraw/zinc/45/66/97/351456697.db2.gz UBQPAPIGXTXKKR-UHFFFAOYSA-N 0 0 165.112 1.932 10 30 ADEERN c1cc([C@H]2CO2)co1 36458491 351457651 /nfs/dbraw/zinc/45/76/51/351457651.db2.gz LDMQQIRAXXJFPO-ZCFIWIBFSA-N 0 0 110.112 1.351 10 30 ADEERN C[C@@H]1C[C@@H]1c1ccc(/C(N)=N/O)o1 36893242 351459860 /nfs/dbraw/zinc/45/98/60/351459860.db2.gz CVCYWUFOWVEMQS-RITPCOANSA-N 0 0 180.207 1.498 10 30 ADEERN CC[C@@H](C#N)C(=O)C1CCC1 36916092 351460956 /nfs/dbraw/zinc/46/09/56/351460956.db2.gz MPAUTKTUPIEHNG-ZETCQYMHSA-N 0 0 151.209 1.905 10 30 ADEERN CC[C@@H](C#N)C(=O)C(C)C 36916084 351461232 /nfs/dbraw/zinc/46/12/32/351461232.db2.gz QTUZYARYIYGJMW-ZETCQYMHSA-N 0 0 139.198 1.761 10 30 ADEERN CC[C@@H](C#N)NC1CC1 36924798 351461271 /nfs/dbraw/zinc/46/12/71/351461271.db2.gz LNQSURDOQFOCIL-LURJTMIESA-N 0 0 124.187 1.041 10 30 ADEERN CC[C@@H](C#N)NC(C)C 36924650 351461368 /nfs/dbraw/zinc/46/13/68/351461368.db2.gz FKJYAWIPIPLISK-ZETCQYMHSA-N 0 0 126.203 1.287 10 30 ADEERN CC(C)CC(=O)[C@H](C)C#N 36931587 351461378 /nfs/dbraw/zinc/46/13/78/351461378.db2.gz BNRBTTSNLPJUQQ-SSDOTTSWSA-N 0 0 139.198 1.761 10 30 ADEERN CC(C)CC(=O)[C@@H](C)C#N 36931586 351461440 /nfs/dbraw/zinc/46/14/40/351461440.db2.gz BNRBTTSNLPJUQQ-ZETCQYMHSA-N 0 0 139.198 1.761 10 30 ADEERN CC[C@@H](C)N(C)CC#N 37110160 351463629 /nfs/dbraw/zinc/46/36/29/351463629.db2.gz IROZZPXOTRKQMM-SSDOTTSWSA-N 0 0 126.203 1.240 10 30 ADEERN C[C@@H]1CCC[C@H](NCC#N)C1 37255643 351465498 /nfs/dbraw/zinc/46/54/98/351465498.db2.gz AEBLBBUSEAYUNL-BDAKNGLRSA-N 0 0 152.241 1.678 10 30 ADEERN C[C@@H]1CCC[C@@H](NCC#N)C1 37255647 351465796 /nfs/dbraw/zinc/46/57/96/351465796.db2.gz AEBLBBUSEAYUNL-RKDXNWHRSA-N 0 0 152.241 1.678 10 30 ADEERN CC[C@@H](C#N)N1CCCCC1 37355665 351466677 /nfs/dbraw/zinc/46/66/77/351466677.db2.gz ZNDKGZTXFLTQKE-VIFPVBQESA-N 0 0 152.241 1.774 10 30 ADEERN CC(C)C[C@@H](C#N)N(C)C 37354883 351466692 /nfs/dbraw/zinc/46/66/92/351466692.db2.gz PJBOVCXZJSGLNC-QMMMGPOBSA-N 0 0 140.230 1.486 10 30 ADEERN CC(C)C[C@@H](C#N)N1CCOCC1 37357228 351466704 /nfs/dbraw/zinc/46/67/04/351466704.db2.gz FFLTVYAXAFVBLW-JTQLQIEISA-N 0 0 182.267 1.257 10 30 ADEERN CC(C)C[C@](C)(C#N)N1CCOCC1 37357150 351466751 /nfs/dbraw/zinc/46/67/51/351466751.db2.gz UIJDVZRLEVSLMF-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN C[C@@](C#N)(C1CC1)N1CCOCC1 37357172 351466764 /nfs/dbraw/zinc/46/67/64/351466764.db2.gz TUZUICNELWHATL-SNVBAGLBSA-N 0 0 180.251 1.011 10 30 ADEERN CC(C)C[C@@](C)(C#N)N1CCOCC1 37357145 351466847 /nfs/dbraw/zinc/46/68/47/351466847.db2.gz UIJDVZRLEVSLMF-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN CC(C)C[C@H](C#N)N(C)C 37354885 351466932 /nfs/dbraw/zinc/46/69/32/351466932.db2.gz PJBOVCXZJSGLNC-MRVPVSSYSA-N 0 0 140.230 1.486 10 30 ADEERN CCOc1ccc(C#CCO)cc1 37470415 351468705 /nfs/dbraw/zinc/46/87/05/351468705.db2.gz PMHDWRWRUYWRCT-UHFFFAOYSA-N 0 0 176.215 1.429 10 30 ADEERN OCCC#Cc1cc(F)ccc1F 37470673 351468731 /nfs/dbraw/zinc/46/87/31/351468731.db2.gz UOAHGPLHRPXGIU-UHFFFAOYSA-N 0 0 182.169 1.699 10 30 ADEERN OCCC#Cc1ccc(F)cc1F 37470678 351468737 /nfs/dbraw/zinc/46/87/37/351468737.db2.gz KRHFRYPHJHNKOD-UHFFFAOYSA-N 0 0 182.169 1.699 10 30 ADEERN OCCC#Cc1ccc2c(c1)CCC2 37470721 351468765 /nfs/dbraw/zinc/46/87/65/351468765.db2.gz MTALYHBJBBDDSY-UHFFFAOYSA-N 0 0 186.254 1.909 10 30 ADEERN OCCC#Cc1cccc(F)c1 37470465 351468828 /nfs/dbraw/zinc/46/88/28/351468828.db2.gz VWPJFBZBZBCHCC-UHFFFAOYSA-N 0 0 164.179 1.560 10 30 ADEERN OCC#Cc1c(F)cc(F)cc1F 37470702 351468832 /nfs/dbraw/zinc/46/88/32/351468832.db2.gz LYFVFNXBVPWPKA-UHFFFAOYSA-N 0 0 186.132 1.448 10 30 ADEERN CCOc1cccc(C#CCCO)c1 37470851 351468875 /nfs/dbraw/zinc/46/88/75/351468875.db2.gz LYBAAZJPNWVANM-UHFFFAOYSA-N 0 0 190.242 1.819 10 30 ADEERN OCCC#Cc1ccc(F)c(F)c1 37470696 351468889 /nfs/dbraw/zinc/46/88/89/351468889.db2.gz ZYSOOCHRJSOESA-UHFFFAOYSA-N 0 0 182.169 1.699 10 30 ADEERN OCCC#Cc1ccc(F)cc1 37470429 351468949 /nfs/dbraw/zinc/46/89/49/351468949.db2.gz ZYPUNNWUDIUBBO-UHFFFAOYSA-N 0 0 164.179 1.560 10 30 ADEERN CCOc1ccccc1C#CCO 37470772 351468976 /nfs/dbraw/zinc/46/89/76/351468976.db2.gz LHRMFKKUKFFVNF-UHFFFAOYSA-N 0 0 176.215 1.429 10 30 ADEERN OCCC#Cc1ccc2c(c1)CCO2 37470708 351469025 /nfs/dbraw/zinc/46/90/25/351469025.db2.gz HVFUWKHKKPUKEP-UHFFFAOYSA-N 0 0 188.226 1.355 10 30 ADEERN OCC#Cc1ccccc1OC(F)F 37470780 351469086 /nfs/dbraw/zinc/46/90/86/351469086.db2.gz YXXCYEYHNFMNCP-UHFFFAOYSA-N 0 0 198.168 1.632 10 30 ADEERN OCCC#Cc1cc(F)cc(F)c1 37470410 351469140 /nfs/dbraw/zinc/46/91/40/351469140.db2.gz HPYIECBHEKWMHH-UHFFFAOYSA-N 0 0 182.169 1.699 10 30 ADEERN CCOc1ccc(C#CCCO)cc1 37470417 351469147 /nfs/dbraw/zinc/46/91/47/351469147.db2.gz ZQDGDTAMXCEWJV-UHFFFAOYSA-N 0 0 190.242 1.819 10 30 ADEERN C[C@@](O)(C=O)c1ccccc1 37631479 351470987 /nfs/dbraw/zinc/47/09/87/351470987.db2.gz DJSCQCGHDWBAMG-SECBINFHSA-N 0 0 150.177 1.093 10 30 ADEERN CC[C@@H](C)[C@](C)(C#N)N1CCOCC1 37745440 351473165 /nfs/dbraw/zinc/47/31/65/351473165.db2.gz IEUQWUKURKHICN-MNOVXSKESA-N 0 0 196.294 1.647 10 30 ADEERN CC[C@@H](C)[C@@](C)(C#N)N1CCOCC1 37745438 351472739 /nfs/dbraw/zinc/47/27/39/351472739.db2.gz IEUQWUKURKHICN-GHMZBOCLSA-N 0 0 196.294 1.647 10 30 ADEERN CC[C@@H](C)[C@](C)(C#N)N(C)C 37745422 351472832 /nfs/dbraw/zinc/47/28/32/351472832.db2.gz HMYYVDXZGVJKOZ-BDAKNGLRSA-N 0 0 154.257 1.876 10 30 ADEERN CC[C@@H](C)[C@](C)(C#N)NC 37745339 351472846 /nfs/dbraw/zinc/47/28/46/351472846.db2.gz CGRXYLIPSRJQMP-SFYZADRCSA-N 0 0 140.230 1.534 10 30 ADEERN CC[C@@H](C)[C@@](C)(C#N)N(C)C 37745420 351472874 /nfs/dbraw/zinc/47/28/74/351472874.db2.gz HMYYVDXZGVJKOZ-RKDXNWHRSA-N 0 0 154.257 1.876 10 30 ADEERN CC[C@@H](C)[C@@](C)(C#N)NC 37745337 351472927 /nfs/dbraw/zinc/47/29/27/351472927.db2.gz CGRXYLIPSRJQMP-HTQZYQBOSA-N 0 0 140.230 1.534 10 30 ADEERN CC(C)CCC(=O)NCC#N 37714307 351473051 /nfs/dbraw/zinc/47/30/51/351473051.db2.gz GGCMPQVYXNGUSI-UHFFFAOYSA-N 0 0 154.213 1.062 10 30 ADEERN CC[C@@H](C)[C@](C)(N)C#N 37745329 351473134 /nfs/dbraw/zinc/47/31/34/351473134.db2.gz HDMMVHVECMXXEZ-RNFRBKRXSA-N 0 0 126.203 1.273 10 30 ADEERN CC[C@@H](C)[C@@](C)(N)C#N 37745331 351473178 /nfs/dbraw/zinc/47/31/78/351473178.db2.gz HDMMVHVECMXXEZ-RQJHMYQMSA-N 0 0 126.203 1.273 10 30 ADEERN CC[C@@](C#N)(C(C)C)N1CCOCC1 37755159 351473624 /nfs/dbraw/zinc/47/36/24/351473624.db2.gz PVJIOEUORZHKGD-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN CC[C@](C#N)(C(C)C)N1CCOCC1 37755160 351473884 /nfs/dbraw/zinc/47/38/84/351473884.db2.gz PVJIOEUORZHKGD-NSHDSACASA-N 0 0 196.294 1.647 10 30 ADEERN CC[C@@](C#N)(NC)C(C)C 37755109 351474158 /nfs/dbraw/zinc/47/41/58/351474158.db2.gz DIKQLDLIAWXIQN-QMMMGPOBSA-N 0 0 140.230 1.534 10 30 ADEERN CC[C@](C#N)(NC)C(C)C 37755108 351474208 /nfs/dbraw/zinc/47/42/08/351474208.db2.gz DIKQLDLIAWXIQN-MRVPVSSYSA-N 0 0 140.230 1.534 10 30 ADEERN CCSc1ncc(N)cc1C#N 37759433 351474229 /nfs/dbraw/zinc/47/42/29/351474229.db2.gz ZOWGYWHCNMLTFT-UHFFFAOYSA-N 0 0 179.248 1.647 10 30 ADEERN CC(C)CNC1(C#N)CCOCC1 37939295 351476952 /nfs/dbraw/zinc/47/69/52/351476952.db2.gz ZHGASALLEAGNMQ-UHFFFAOYSA-N 0 0 182.267 1.305 10 30 ADEERN CC(C)CNC1(C#N)CCC1 37939286 351477178 /nfs/dbraw/zinc/47/71/78/351477178.db2.gz TZIOKJRCTXZUOL-UHFFFAOYSA-N 0 0 152.241 1.678 10 30 ADEERN CC(C)CN[C@]1(C#N)CCSC1 37939106 351477278 /nfs/dbraw/zinc/47/72/78/351477278.db2.gz RWYUOEQYGUGKLO-VIFPVBQESA-N 0 0 184.308 1.631 10 30 ADEERN CC(C)CN[C@@]1(C#N)CCSC1 37939107 351477307 /nfs/dbraw/zinc/47/73/07/351477307.db2.gz RWYUOEQYGUGKLO-SECBINFHSA-N 0 0 184.308 1.631 10 30 ADEERN CC[C@@H](C)NC(C)(C)C#N 37980865 351477316 /nfs/dbraw/zinc/47/73/16/351477316.db2.gz OWZBUXDLDIZROS-SSDOTTSWSA-N 0 0 140.230 1.677 10 30 ADEERN CC[C@@H](C#N)NC1CCCC1 37968508 351477442 /nfs/dbraw/zinc/47/74/42/351477442.db2.gz PQRKLQYLPRBHPW-QMMMGPOBSA-N 0 0 152.241 1.821 10 30 ADEERN CC[C@@H](C)NC1(C#N)CCOCC1 38064496 351477945 /nfs/dbraw/zinc/47/79/45/351477945.db2.gz HZXFLJKWHBTGMH-SECBINFHSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@H](C)N[C@H](C)C#N 38064360 351477961 /nfs/dbraw/zinc/47/79/61/351477961.db2.gz QGUIIUKJIPMRMV-RNFRBKRXSA-N 0 0 126.203 1.287 10 30 ADEERN CC[C@@H](C)NC1(C#N)CCC1 38064478 351478404 /nfs/dbraw/zinc/47/84/04/351478404.db2.gz 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/nfs/dbraw/zinc/48/40/60/351484060.db2.gz KHZNYORIBXRLAD-RNFRBKRXSA-N 0 0 127.187 1.307 10 30 ADEERN CC(C)CCn1cc(C#N)c(N)n1 38949861 351484238 /nfs/dbraw/zinc/48/42/38/351484238.db2.gz SHEFMZBUSRYFBH-UHFFFAOYSA-N 0 0 178.239 1.383 10 30 ADEERN O=NC#Cc1ccccc1 39049003 351484715 /nfs/dbraw/zinc/48/47/15/351484715.db2.gz UJJOYYMNPFWSOU-UHFFFAOYSA-N 0 0 131.134 1.762 10 30 ADEERN C=CC#Cc1ccc(C)nc1 39050055 351485155 /nfs/dbraw/zinc/48/51/55/351485155.db2.gz GEWUGLFWJYKBOP-UHFFFAOYSA-N 0 0 143.189 1.928 10 30 ADEERN CC(C)(O)C#Cc1ccco1 39049844 351485169 /nfs/dbraw/zinc/48/51/69/351485169.db2.gz RSYMAJXXKUEKRD-UHFFFAOYSA-N 0 0 150.177 1.402 10 30 ADEERN C=C[C@@H]1O[C@@H]1c1ccccn1 39051592 351485234 /nfs/dbraw/zinc/48/52/34/351485234.db2.gz KQZCYCFEWMAJBR-DTWKUNHWSA-N 0 0 147.177 1.708 10 30 ADEERN O=C[C@H]1CCCc2occc21 39062024 351486720 /nfs/dbraw/zinc/48/67/20/351486720.db2.gz GNZUTELOMFDFGS-SSDOTTSWSA-N 0 0 150.177 1.898 10 30 ADEERN CCONC1=CC(=O)CCC1 39059656 351486782 /nfs/dbraw/zinc/48/67/82/351486782.db2.gz NSCATHXTPCCQCP-UHFFFAOYSA-N 0 0 155.197 1.164 10 30 ADEERN C[C@@H]1C[C@@H](C=O)CCS1 39061502 351486954 /nfs/dbraw/zinc/48/69/54/351486954.db2.gz VEJDLUCORFTSKY-RQJHMYQMSA-N 0 0 144.239 1.717 10 30 ADEERN O=C[C@H]1O[C@@H]1C1CCCCC1 39062521 351486992 /nfs/dbraw/zinc/48/69/92/351486992.db2.gz PVZQJYGBIKXVAN-RKDXNWHRSA-N 0 0 154.209 1.533 10 30 ADEERN O=C[C@@H]1CCCc2occc21 39062022 351487097 /nfs/dbraw/zinc/48/70/97/351487097.db2.gz GNZUTELOMFDFGS-ZETCQYMHSA-N 0 0 150.177 1.898 10 30 ADEERN CC#C[C@@H](O)[C@H]1COC(CC)(CC)O1 39075231 351488751 /nfs/dbraw/zinc/48/87/51/351488751.db2.gz DANAZIPKFRWPJC-NXEZZACHSA-N 0 0 198.262 1.302 10 30 ADEERN CCOc1ccc(O)cc1C#N 39089515 351490603 /nfs/dbraw/zinc/49/06/03/351490603.db2.gz OFBPPUWWTOVGCT-UHFFFAOYSA-N 0 0 163.176 1.663 10 30 ADEERN C[C@@H]1CC(=O)C2=C1CCCO2 39111545 351491488 /nfs/dbraw/zinc/49/14/88/351491488.db2.gz FNTMBJBXTHCSML-ZCFIWIBFSA-N 0 0 152.193 1.660 10 30 ADEERN CC(C)C1=CC(=O)C(=O)C=C1 39103026 351491625 /nfs/dbraw/zinc/49/16/25/351491625.db2.gz AFGQLJRBZOBLJH-UHFFFAOYSA-N 0 0 150.177 1.277 10 30 ADEERN O=C[C@H](F)c1ccccc1 39115731 351493710 /nfs/dbraw/zinc/49/37/10/351493710.db2.gz HZJKHBGFRRUKDP-QMMMGPOBSA-N 0 0 138.141 1.896 10 30 ADEERN C[C@@H]1O[C@@H]1c1ccccc1O 39132212 351494797 /nfs/dbraw/zinc/49/47/97/351494797.db2.gz UDWRUDHPUPSLCD-RCOVLWMOSA-N 0 0 150.177 1.852 10 30 ADEERN C[C@@H]1O[C@H]1c1ccccc1O 39132210 351494866 /nfs/dbraw/zinc/49/48/66/351494866.db2.gz UDWRUDHPUPSLCD-IMTBSYHQSA-N 0 0 150.177 1.852 10 30 ADEERN c1ncc([C@@H]2CO2)s1 39134693 351495893 /nfs/dbraw/zinc/49/58/93/351495893.db2.gz WSZOEJQHPBJHFB-BYPYZUCNSA-N 0 0 127.168 1.214 10 30 ADEERN c1ncc([C@H]2CO2)s1 39134694 351496036 /nfs/dbraw/zinc/49/60/36/351496036.db2.gz WSZOEJQHPBJHFB-SCSAIBSYSA-N 0 0 127.168 1.214 10 30 ADEERN C[C@@H]1C(=O)CC[C@H]1C#N 39147353 351496848 /nfs/dbraw/zinc/49/68/48/351496848.db2.gz KMIJANDKRWVKHE-WDSKDSINSA-N 0 0 123.155 1.125 10 30 ADEERN [N-]=[N+]=Nc1n[nH]c2ncccc12 39216118 351497729 /nfs/dbraw/zinc/49/77/29/351497729.db2.gz OKHSGOYHYGRNGO-UHFFFAOYSA-N 0 0 160.140 1.900 10 30 ADEERN C[C@@H]1CCC[C@@H]1C=O 39243552 351498618 /nfs/dbraw/zinc/49/86/18/351498618.db2.gz VPIXRTSTGGIYQW-RNFRBKRXSA-N 0 0 112.172 1.622 10 30 ADEERN C[C@@H]1CCC[C@H]1C=O 39243554 351498955 /nfs/dbraw/zinc/49/89/55/351498955.db2.gz VPIXRTSTGGIYQW-RQJHMYQMSA-N 0 0 112.172 1.622 10 30 ADEERN CC(C)=C[C@@H](C)C=O 39249186 351498982 /nfs/dbraw/zinc/49/89/82/351498982.db2.gz SIFYSLXKTLZHHZ-SSDOTTSWSA-N 0 0 112.172 1.788 10 30 ADEERN O=C[C@H](O)C1CCCCC1 39246420 351499191 /nfs/dbraw/zinc/49/91/91/351499191.db2.gz GPICSMAPTRXDOH-QMMMGPOBSA-N 0 0 142.198 1.127 10 30 ADEERN C[C@@]1(C(=O)c2ccccc2)CO1 39269513 351500337 /nfs/dbraw/zinc/50/03/37/351500337.db2.gz LGVLRMWHXYWDQI-JTQLQIEISA-N 0 0 162.188 1.658 10 30 ADEERN C[C@@H]1C[C@H]1C(=O)NC1(C#N)CCCC1 40216325 351505558 /nfs/dbraw/zinc/50/55/58/351505558.db2.gz RZBHOQUVHNMKMB-RKDXNWHRSA-N 0 0 192.262 1.595 10 30 ADEERN CC[C@@H](C)C(=O)N[C@H](C)C#N 40350456 351505726 /nfs/dbraw/zinc/50/57/26/351505726.db2.gz KUERSGYWJVWWPF-RNFRBKRXSA-N 0 0 154.213 1.061 10 30 ADEERN C[C@H](O)C[C@@H](C)S 39617856 351503359 /nfs/dbraw/zinc/50/33/59/351503359.db2.gz AKFMLHKPSQIJJW-CRCLSJGQSA-N 0 0 120.217 1.076 10 30 ADEERN C[C@@H](O)C[C@@H](C)S 39617857 351503383 /nfs/dbraw/zinc/50/33/83/351503383.db2.gz AKFMLHKPSQIJJW-RFZPGFLSSA-N 0 0 120.217 1.076 10 30 ADEERN C[C@@]1(C#N)CCCC1=O 39424485 351503398 /nfs/dbraw/zinc/50/33/98/351503398.db2.gz KJRMGWZKDHKBCY-ZETCQYMHSA-N 0 0 123.155 1.269 10 30 ADEERN CC[C@@H](C#N)NC(=O)C1CCC1 40351332 351505402 /nfs/dbraw/zinc/50/54/02/351505402.db2.gz GMQUKDKGVLKYJD-QMMMGPOBSA-N 0 0 166.224 1.205 10 30 ADEERN CC(C)CC(=O)N[C@H](C)C#N 40350519 351505456 /nfs/dbraw/zinc/50/54/56/351505456.db2.gz TWNHAAXYDKRKAQ-SSDOTTSWSA-N 0 0 154.213 1.061 10 30 ADEERN CC(C)CC(=O)NC1(C#N)CCCC1 40215057 351505513 /nfs/dbraw/zinc/50/55/13/351505513.db2.gz PWQNUMAFKRXXIG-UHFFFAOYSA-N 0 0 194.278 1.985 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)NC1(C#N)CCCC1 40216323 351505537 /nfs/dbraw/zinc/50/55/37/351505537.db2.gz RZBHOQUVHNMKMB-BDAKNGLRSA-N 0 0 192.262 1.595 10 30 ADEERN CC[C@@H](C#N)NC(=O)c1cnoc1C 40351071 351505560 /nfs/dbraw/zinc/50/55/60/351505560.db2.gz ZVJNUQXMPJREMF-ZETCQYMHSA-N 0 0 193.206 1.015 10 30 ADEERN CC[C@@H](C#N)NC(=O)c1ccco1 40351481 351506858 /nfs/dbraw/zinc/50/68/58/351506858.db2.gz HEVLJKTUSNTHHZ-ZETCQYMHSA-N 0 0 178.191 1.312 10 30 ADEERN CC[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]1C 40351687 351506909 /nfs/dbraw/zinc/50/69/09/351506909.db2.gz HPDLSTQWWRTIBV-BIIVOSGPSA-N 0 0 166.224 1.061 10 30 ADEERN CC[C@H](C#N)NC(=O)c1ccco1 40351482 351506940 /nfs/dbraw/zinc/50/69/40/351506940.db2.gz HEVLJKTUSNTHHZ-SSDOTTSWSA-N 0 0 178.191 1.312 10 30 ADEERN CC[C@@H](C#N)NC(=O)c1ccoc1 40351404 351507008 /nfs/dbraw/zinc/50/70/08/351507008.db2.gz FRWQMIPJSTYYPT-QMMMGPOBSA-N 0 0 178.191 1.312 10 30 ADEERN CC[C@@H](C#N)NC(=O)[C@H]1C[C@@H]1C 40351691 351507024 /nfs/dbraw/zinc/50/70/24/351507024.db2.gz HPDLSTQWWRTIBV-FXQIFTODSA-N 0 0 166.224 1.061 10 30 ADEERN O=C[C@H](O)c1ccc(F)c(F)c1 40449568 351507714 /nfs/dbraw/zinc/50/77/14/351507714.db2.gz FMDFHVVAIFZZSC-QMMMGPOBSA-N 0 0 172.130 1.197 10 30 ADEERN CC[C@@H](C)[C@H](C#N)N1CCOCC1 41050462 351514152 /nfs/dbraw/zinc/51/41/52/351514152.db2.gz LIOVEMSROPPTIQ-ZJUUUORDSA-N 0 0 182.267 1.257 10 30 ADEERN CC[C@@H](C)[C@@H](C#N)N1CCOCC1 41050460 351514909 /nfs/dbraw/zinc/51/49/09/351514909.db2.gz LIOVEMSROPPTIQ-NXEZZACHSA-N 0 0 182.267 1.257 10 30 ADEERN C[C@@](N)(C#N)Cc1cccs1 41168088 351517034 /nfs/dbraw/zinc/51/70/34/351517034.db2.gz HINJERCQQFHSOD-QMMMGPOBSA-N 0 0 166.249 1.532 10 30 ADEERN C[C@@](N)(C#N)Cc1ccc(F)cc1 41200306 351517290 /nfs/dbraw/zinc/51/72/90/351517290.db2.gz UVOLBJRMBXBEKG-JTQLQIEISA-N 0 0 178.210 1.609 10 30 ADEERN C[C@@](N)(C#N)Cc1ccccc1F 41200300 351517463 /nfs/dbraw/zinc/51/74/63/351517463.db2.gz HMGSJBYXUHEFDV-JTQLQIEISA-N 0 0 178.210 1.609 10 30 ADEERN N#CCN1CCO[C@@H]2CCCC[C@@H]21 42251502 351520874 /nfs/dbraw/zinc/52/08/74/351520874.db2.gz BXNACVMYXMALBI-VHSXEESVSA-N 0 0 180.251 1.153 10 30 ADEERN N#CCCN1CCO[C@H]2CCCC[C@@H]21 42247934 351521288 /nfs/dbraw/zinc/52/12/88/351521288.db2.gz QSOXBQCWRSJXOH-QWRGUYRKSA-N 0 0 194.278 1.543 10 30 ADEERN N#CCN1CCO[C@H]2CCCC[C@@H]21 42251507 351521405 /nfs/dbraw/zinc/52/14/05/351521405.db2.gz BXNACVMYXMALBI-UWVGGRQHSA-N 0 0 180.251 1.153 10 30 ADEERN N#CCCN1CCCSCC1 42443874 351522414 /nfs/dbraw/zinc/52/24/14/351522414.db2.gz XHMUVMTXKHBSCJ-UHFFFAOYSA-N 0 0 170.281 1.339 10 30 ADEERN CCOc1nc2c(cc1C#N)CCC2 43407383 351527633 /nfs/dbraw/zinc/52/76/33/351527633.db2.gz MNNBPXUFFDBPND-UHFFFAOYSA-N 0 0 188.230 1.841 10 30 ADEERN CCOc1nc(C)ccc1C#N 43400019 351527823 /nfs/dbraw/zinc/52/78/23/351527823.db2.gz DEIPEASEZNGTSV-UHFFFAOYSA-N 0 0 162.192 1.660 10 30 ADEERN CC[C@@H](C)c1ccc(C#N)c(=O)[nH]1 43404395 351527868 /nfs/dbraw/zinc/52/78/68/351527868.db2.gz PNTHVBXFTHPSDU-SSDOTTSWSA-N 0 0 176.219 1.760 10 30 ADEERN C[C@@H](Oc1ccccc1)/C(N)=N/O 43516494 351529439 /nfs/dbraw/zinc/52/94/39/351529439.db2.gz XJYFXZLJPVLIQP-SSDOTTSWSA-N 0 0 180.207 1.200 10 30 ADEERN CCO[C@H]1CCCN([C@@H](C)C#N)C1 43522266 351529704 /nfs/dbraw/zinc/52/97/04/351529704.db2.gz KTWZBGUYZALITL-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN CCO[C@@H]1CCCN([C@@H](C)C#N)C1 43522263 351529861 /nfs/dbraw/zinc/52/98/61/351529861.db2.gz KTWZBGUYZALITL-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN CC[C@@H](C#N)OCC1CC1 43557170 351530776 /nfs/dbraw/zinc/53/07/76/351530776.db2.gz RRNKIPWTEIPOLT-QMMMGPOBSA-N 0 0 139.198 1.715 10 30 ADEERN CC[C@@H](C#N)N1C[C@H](C)O[C@H](C)C1 43556005 351530798 /nfs/dbraw/zinc/53/07/98/351530798.db2.gz MKZWNUKUGBKQBY-AEJSXWLSSA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@@H](C#N)N[C@H](C)C(C)C 43539646 351530832 /nfs/dbraw/zinc/53/08/32/351530832.db2.gz QTBLDHGTUXHGFF-BDAKNGLRSA-N 0 0 154.257 1.923 10 30 ADEERN CC[C@@H](C#N)SCCO 43543441 351530846 /nfs/dbraw/zinc/53/08/46/351530846.db2.gz ACKRLXHZUYTOLF-LURJTMIESA-N 0 0 145.227 1.014 10 30 ADEERN CC[C@@H](C#N)N(C)CC 43556223 351530859 /nfs/dbraw/zinc/53/08/59/351530859.db2.gz RPFFTKOPTYKKII-ZETCQYMHSA-N 0 0 126.203 1.240 10 30 ADEERN CC[C@@H](C#N)Oc1ccccc1N 43538500 351530872 /nfs/dbraw/zinc/53/08/72/351530872.db2.gz OJZISLPCJPCMCC-QMMMGPOBSA-N 0 0 176.219 1.950 10 30 ADEERN CC[C@@H](C#N)N1CCC(=NO)CC1 43542902 351531084 /nfs/dbraw/zinc/53/10/84/351531084.db2.gz HWZWZKOSVBLLJQ-VIFPVBQESA-N 0 0 181.239 1.215 10 30 ADEERN CC[C@@H](C#N)Oc1cccc(N)c1 43538502 351531146 /nfs/dbraw/zinc/53/11/46/351531146.db2.gz HLCURAUMXUWFRT-VIFPVBQESA-N 0 0 176.219 1.950 10 30 ADEERN CC[C@@H](C#N)N[C@@H](C)C(C)C 43539644 351531152 /nfs/dbraw/zinc/53/11/52/351531152.db2.gz QTBLDHGTUXHGFF-IUCAKERBSA-N 0 0 154.257 1.923 10 30 ADEERN CC[C@@H](C#N)Sc1nc[nH]n1 43557479 351531175 /nfs/dbraw/zinc/53/11/75/351531175.db2.gz FZRDHIYTTFAMKS-YFKPBYRVSA-N 0 0 168.225 1.199 10 30 ADEERN CC[C@@H](C#N)N1CCOC[C@@H]1C 43556318 351531240 /nfs/dbraw/zinc/53/12/40/351531240.db2.gz WKMVOOVLAFDOCA-IUCAKERBSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@@H](C#N)Sc1ncccn1 43557586 351531766 /nfs/dbraw/zinc/53/17/66/351531766.db2.gz HNTGSXWNWFZLRK-ZETCQYMHSA-N 0 0 179.248 1.871 10 30 ADEERN CC[C@@H](C#N)S(=O)(=O)C(C)C 43557877 351532074 /nfs/dbraw/zinc/53/20/74/351532074.db2.gz KWNHIDBKXGFGGL-ZETCQYMHSA-N 0 0 175.253 1.112 10 30 ADEERN CC[C@@H](C#N)n1cc([N+](=O)[O-])cn1 43598207 351532224 /nfs/dbraw/zinc/53/22/24/351532224.db2.gz FTCQSOKWDCGMEJ-LURJTMIESA-N 0 0 180.167 1.266 10 30 ADEERN CCOCc1cc(C#CCO)cs1 43698964 351533024 /nfs/dbraw/zinc/53/30/24/351533024.db2.gz KISBVBMNVBYKNI-UHFFFAOYSA-N 0 0 196.271 1.628 10 30 ADEERN C[C@@H]1CCC[C@H](OCC=O)C1 43803752 351534573 /nfs/dbraw/zinc/53/45/73/351534573.db2.gz QTEMTMMTRMSDIG-BDAKNGLRSA-N 0 0 156.225 1.781 10 30 ADEERN CC[C@@H](C)OCC=O 43803791 351534794 /nfs/dbraw/zinc/53/47/94/351534794.db2.gz NJZFLBIRFRFRFI-ZCFIWIBFSA-N 0 0 116.160 1.000 10 30 ADEERN C[C@@H]1CCC[C@@H](OCC=O)C1 43803757 351534909 /nfs/dbraw/zinc/53/49/09/351534909.db2.gz QTEMTMMTRMSDIG-RKDXNWHRSA-N 0 0 156.225 1.781 10 30 ADEERN C[C@@H]1Cc2ccccc2N1CC=O 43803100 351534913 /nfs/dbraw/zinc/53/49/13/351534913.db2.gz RYXNJIGSHDCDAM-SECBINFHSA-N 0 0 175.231 1.637 10 30 ADEERN CCOc1ccc(CC#N)cn1 44368526 351537768 /nfs/dbraw/zinc/53/77/68/351537768.db2.gz KYBHKFKYHVEPFD-UHFFFAOYSA-N 0 0 162.192 1.546 10 30 ADEERN C[C@@H]1CN(CC#N)CC(C)(C)O1 44477723 351538887 /nfs/dbraw/zinc/53/88/87/351538887.db2.gz HELNCPGYWYOQPS-MRVPVSSYSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@@H](C)N(C)[C@@H](C)C#N 44427512 351538871 /nfs/dbraw/zinc/53/88/71/351538871.db2.gz DFYUAVSCNYQLBU-SFYZADRCSA-N 0 0 140.230 1.629 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@@H](C)C(C)C 44814475 351540603 /nfs/dbraw/zinc/54/06/03/351540603.db2.gz OOTAOHIYMRTVJW-IUCAKERBSA-N 0 0 182.267 1.697 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@H](C)C(C)C 44814479 351540638 /nfs/dbraw/zinc/54/06/38/351540638.db2.gz OOTAOHIYMRTVJW-BDAKNGLRSA-N 0 0 182.267 1.697 10 30 ADEERN CC(C)CCC(=O)N(C)CC#N 45049240 351542273 /nfs/dbraw/zinc/54/22/73/351542273.db2.gz FHKQZHLKHSATPP-UHFFFAOYSA-N 0 0 168.240 1.405 10 30 ADEERN CCOc1cccc(N)c1C#N 45823800 351544237 /nfs/dbraw/zinc/54/42/37/351544237.db2.gz OREORIYCUIWBGD-UHFFFAOYSA-N 0 0 162.192 1.539 10 30 ADEERN N#CC1(NC(=O)CC2CC2)CCCC1 48347753 351545449 /nfs/dbraw/zinc/54/54/49/351545449.db2.gz FWEUHROUENXLLS-UHFFFAOYSA-N 0 0 192.262 1.739 10 30 ADEERN Cc1cnc(S[C@@H](C)C#N)nc1 48087003 351546402 /nfs/dbraw/zinc/54/64/02/351546402.db2.gz CULQMAOEBUVTDG-ZETCQYMHSA-N 0 0 179.248 1.789 10 30 ADEERN Cc1cnc(S[C@H](C)C#N)nc1 48087005 351546407 /nfs/dbraw/zinc/54/64/07/351546407.db2.gz CULQMAOEBUVTDG-SSDOTTSWSA-N 0 0 179.248 1.789 10 30 ADEERN CC[C@@H](C)NC(=O)[C@@H](C)CC#N 49804905 351549858 /nfs/dbraw/zinc/54/98/58/351549858.db2.gz WRXUVOZNSDEOHL-JGVFFNPUSA-N 0 0 168.240 1.451 10 30 ADEERN CC(C)CNC(=O)[C@@H](C)CC#N 49804903 351549872 /nfs/dbraw/zinc/54/98/72/351549872.db2.gz PZVUKEUHQNQSBB-QMMMGPOBSA-N 0 0 168.240 1.308 10 30 ADEERN CC[C@@H](C)NC(=O)[C@H](C)CC#N 49804907 351550094 /nfs/dbraw/zinc/55/00/94/351550094.db2.gz WRXUVOZNSDEOHL-HTQZYQBOSA-N 0 0 168.240 1.451 10 30 ADEERN CC(C)CNC(=O)[C@H](C)CC#N 49804904 351550550 /nfs/dbraw/zinc/55/05/50/351550550.db2.gz PZVUKEUHQNQSBB-MRVPVSSYSA-N 0 0 168.240 1.308 10 30 ADEERN C[C@@H]1c2ccsc2CCN1CC=O 50142532 351552121 /nfs/dbraw/zinc/55/21/21/351552121.db2.gz CAINLIOZNIFVFK-MRVPVSSYSA-N 0 0 195.287 1.866 10 30 ADEERN CC[C@@H](C#N)Oc1ccc(C)nc1N 50441064 351554382 /nfs/dbraw/zinc/55/43/82/351554382.db2.gz OOZHYITULVARDK-QMMMGPOBSA-N 0 0 191.234 1.653 10 30 ADEERN c1ccc2c(c1)cnn2C[C@@H]1CO1 50525699 351554555 /nfs/dbraw/zinc/55/45/55/351554555.db2.gz WPWAGCXZNAPTMM-SECBINFHSA-N 0 0 174.203 1.435 10 30 ADEERN c1ccc2c(c1)cnn2C[C@H]1CO1 50525702 351554561 /nfs/dbraw/zinc/55/45/61/351554561.db2.gz WPWAGCXZNAPTMM-VIFPVBQESA-N 0 0 174.203 1.435 10 30 ADEERN CC#CCC(=O)c1cccnc1 51664538 351558317 /nfs/dbraw/zinc/55/83/17/351558317.db2.gz XHVRGXDIZRGOAM-UHFFFAOYSA-N 0 0 159.188 1.678 10 30 ADEERN CC[C@@H](C#N)NC1CCC1 52209337 351563713 /nfs/dbraw/zinc/56/37/13/351563713.db2.gz GXAXQLMHSOSPBS-ZETCQYMHSA-N 0 0 138.214 1.431 10 30 ADEERN C[C@@H]1C[C@H]1Nc1ncc(N)cc1C#N 52273604 351565811 /nfs/dbraw/zinc/56/58/11/351565811.db2.gz ZMPNUBLLZZVADD-HZGVNTEJSA-N 0 0 188.234 1.356 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1ccc(N)cc1C#N 52274572 351565938 /nfs/dbraw/zinc/56/59/38/351565938.db2.gz SCUIOVIMAAQXHR-HQJQHLMTSA-N 0 0 187.246 1.961 10 30 ADEERN C[C@@H]1C[C@H]1Nc1ccc(N)cc1C#N 52274576 351566029 /nfs/dbraw/zinc/56/60/29/351566029.db2.gz SCUIOVIMAAQXHR-RDDDGLTNSA-N 0 0 187.246 1.961 10 30 ADEERN C[C@@H]1C[C@@H]1NC(=O)C1(C#N)CCCC1 52290358 351566347 /nfs/dbraw/zinc/56/63/47/351566347.db2.gz QWJQOUUGGXFBBY-BDAKNGLRSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@@H]1C[C@H]1NC(=O)C(C)(C)C#N 52290441 351566394 /nfs/dbraw/zinc/56/63/94/351566394.db2.gz XXLRWPHTSNNRFB-RNFRBKRXSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1ccc(C#N)cn1 52291689 351566560 /nfs/dbraw/zinc/56/65/60/351566560.db2.gz JDVQFEHUPLQYRG-APPZFPTMSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@@H]1C[C@H]1Nc1ccc(C#N)cn1 52291693 351566675 /nfs/dbraw/zinc/56/66/75/351566675.db2.gz JDVQFEHUPLQYRG-VXNVDRBHSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@@H]1C[C@@H]1NC(=O)C(C)(C)C#N 52290437 351566791 /nfs/dbraw/zinc/56/67/91/351566791.db2.gz XXLRWPHTSNNRFB-RQJHMYQMSA-N 0 0 166.224 1.061 10 30 ADEERN C[C@@H]1C[C@H]1Nc1cc(C#N)ccn1 52291738 351566807 /nfs/dbraw/zinc/56/68/07/351566807.db2.gz UGPBUSLWSNYWAR-VXNVDRBHSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1ncccc1C#N 52291796 351566859 /nfs/dbraw/zinc/56/68/59/351566859.db2.gz PRKBUUXIETVARB-APPZFPTMSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1cc(C#N)ccn1 52291732 351566913 /nfs/dbraw/zinc/56/69/13/351566913.db2.gz UGPBUSLWSNYWAR-APPZFPTMSA-N 0 0 173.219 1.774 10 30 ADEERN C[C@@H]1CCC[C@@](C#N)(NCCO)C1 53707697 351569835 /nfs/dbraw/zinc/56/98/35/351569835.db2.gz WWRMDSYPDZSPJY-NXEZZACHSA-N 0 0 182.267 1.041 10 30 ADEERN C[C@@](N)(C#N)C1CCCC1 54081656 351570807 /nfs/dbraw/zinc/57/08/07/351570807.db2.gz XEQQBMUFAPWZFJ-MRVPVSSYSA-N 0 0 138.214 1.418 10 30 ADEERN C[C@@H]1O[C@@H]1c1ccco1 54083814 351570925 /nfs/dbraw/zinc/57/09/25/351570925.db2.gz YGTVOCRJSGQTGW-FSPLSTOPSA-N 0 0 124.139 1.739 10 30 ADEERN C[C@@H]1O[C@H]1c1ccco1 54083810 351571492 /nfs/dbraw/zinc/57/14/92/351571492.db2.gz YGTVOCRJSGQTGW-CAHLUQPWSA-N 0 0 124.139 1.739 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1nccnc1C#N 54378362 351572158 /nfs/dbraw/zinc/57/21/58/351572158.db2.gz ACMGMXKZJWNQIU-RQJHMYQMSA-N 0 0 174.207 1.169 10 30 ADEERN C[C@@H]1C[C@H]1Nc1nccnc1C#N 54378365 351572195 /nfs/dbraw/zinc/57/21/95/351572195.db2.gz ACMGMXKZJWNQIU-RNFRBKRXSA-N 0 0 174.207 1.169 10 30 ADEERN CC[C@@H](C)Nc1nccnc1C#N 54376928 351572382 /nfs/dbraw/zinc/57/23/82/351572382.db2.gz GNJSDHUDCNHYDD-SSDOTTSWSA-N 0 0 176.223 1.559 10 30 ADEERN CC[C@@H](C)CNc1nccnc1C#N 54473795 351573617 /nfs/dbraw/zinc/57/36/17/351573617.db2.gz ZYWFCBJSIBRSOE-MRVPVSSYSA-N 0 0 190.250 1.806 10 30 ADEERN N#C[C@@H]1CCC[C@H]1NCC(F)(F)F 54824486 351576158 /nfs/dbraw/zinc/57/61/58/351576158.db2.gz OFPDGAHNOVASRZ-NKWVEPMBSA-N 0 0 192.184 1.831 10 30 ADEERN N#C[C@H]1CCC[C@@H]1NCC(F)(F)F 54824487 351576432 /nfs/dbraw/zinc/57/64/32/351576432.db2.gz OFPDGAHNOVASRZ-RQJHMYQMSA-N 0 0 192.184 1.831 10 30 ADEERN CN(CC#N)Cc1ccc(F)cc1F 54918214 351576475 /nfs/dbraw/zinc/57/64/75/351576475.db2.gz DQZJWWKNNLOCQX-UHFFFAOYSA-N 0 0 196.200 1.920 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1NCC(F)(F)F 54824488 351576625 /nfs/dbraw/zinc/57/66/25/351576625.db2.gz OFPDGAHNOVASRZ-BQBZGAKWSA-N 0 0 192.184 1.831 10 30 ADEERN N#C[C@H]1CCC[C@H]1NCC(F)(F)F 54824485 351576646 /nfs/dbraw/zinc/57/66/46/351576646.db2.gz OFPDGAHNOVASRZ-RNFRBKRXSA-N 0 0 192.184 1.831 10 30 ADEERN [N-]=[N+]=Nc1ccnc(C(N)=O)c1 57218487 351577588 /nfs/dbraw/zinc/57/75/88/351577588.db2.gz IHEZQDPKDKGOIN-UHFFFAOYSA-N 0 0 163.140 1.122 10 30 in-vitro ADEERN CCSCc1ncc(C#N)c(N)n1 58039073 351580160 /nfs/dbraw/zinc/58/01/60/351580160.db2.gz FMHOQHSHZJHOSW-UHFFFAOYSA-N 0 0 194.263 1.184 10 30 ADEERN CC(C)[C@@H](C#N)NC(=O)C1CC1 58518080 351581294 /nfs/dbraw/zinc/58/12/94/351581294.db2.gz BJXXDRBOJVLGIG-MRVPVSSYSA-N 0 0 166.224 1.061 10 30 ADEERN CC(C)[C@H](C#N)NC(=O)C1CC1 58518083 351581304 /nfs/dbraw/zinc/58/13/04/351581304.db2.gz BJXXDRBOJVLGIG-QMMMGPOBSA-N 0 0 166.224 1.061 10 30 ADEERN N#CCC[NH2+][C@H]1CCCSC1 61572261 351582706 /nfs/dbraw/zinc/58/27/06/351582706.db2.gz KMENXIAWPZDHJH-QMMMGPOBSA-N 0 0 170.281 1.385 10 30 ADEERN N#CCC[NH2+][C@@H]1CCCSC1 61572263 351582877 /nfs/dbraw/zinc/58/28/77/351582877.db2.gz KMENXIAWPZDHJH-MRVPVSSYSA-N 0 0 170.281 1.385 10 30 ADEERN C[C@H](C#N)N(C)c1cccc(C#N)c1 61952457 351585209 /nfs/dbraw/zinc/58/52/09/351585209.db2.gz MBQCOXYLMFLOTB-SECBINFHSA-N 0 0 185.230 1.907 10 30 ADEERN C[C@@H]1C[C@H]1Nc1ccnc(C#N)c1 61812247 351584817 /nfs/dbraw/zinc/58/48/17/351584817.db2.gz AJOZROSGBDXHPN-GMSGAONNSA-N 0 0 173.219 1.774 10 30 ADEERN CN(CC=O)c1cccc(C#N)c1 61954310 351585162 /nfs/dbraw/zinc/58/51/62/351585162.db2.gz LFQYECVRVGYMFG-UHFFFAOYSA-N 0 0 174.203 1.193 10 30 ADEERN C[C@H](C#N)N(C)c1ccc(C#N)cc1 61952328 351585169 /nfs/dbraw/zinc/58/51/69/351585169.db2.gz WOYDBUSJNLDNEV-SECBINFHSA-N 0 0 185.230 1.907 10 30 ADEERN CN(C[C@H]1CO1)c1ccc(C#N)cc1 61951276 351585177 /nfs/dbraw/zinc/58/51/77/351585177.db2.gz FJGSZJOLEMDPKJ-NSHDSACASA-N 0 0 188.230 1.393 10 30 ADEERN C#CCN(C)c1ccc(C#N)cc1 61954695 351585184 /nfs/dbraw/zinc/58/51/84/351585184.db2.gz SFISHYSLOVQAIR-UHFFFAOYSA-N 0 0 170.215 1.628 10 30 ADEERN CC(=O)CN(C)c1ccc(C#N)cc1 61954291 351585189 /nfs/dbraw/zinc/58/51/89/351585189.db2.gz XTWCYZKBMXCOME-UHFFFAOYSA-N 0 0 188.230 1.583 10 30 ADEERN CN(C[C@@H]1CO1)c1cccc(C#N)c1 61951279 351585190 /nfs/dbraw/zinc/58/51/90/351585190.db2.gz HCHRPGOQLOOLBD-LLVKDONJSA-N 0 0 188.230 1.393 10 30 ADEERN CC(=O)CN(C)c1cccc(C#N)c1 61954424 351585193 /nfs/dbraw/zinc/58/51/93/351585193.db2.gz XSLFEZSSDVIVKU-UHFFFAOYSA-N 0 0 188.230 1.583 10 30 ADEERN C[C@@H](O)CN(C)c1cccc(C#N)c1 61954492 351585207 /nfs/dbraw/zinc/58/52/07/351585207.db2.gz RGRDGFTYPMKILI-SECBINFHSA-N 0 0 190.246 1.375 10 30 ADEERN C[C@@H](C#N)N(C)c1ccc(C#N)cc1 61952327 351585214 /nfs/dbraw/zinc/58/52/14/351585214.db2.gz WOYDBUSJNLDNEV-VIFPVBQESA-N 0 0 185.230 1.907 10 30 ADEERN COC(=O)N(C)c1ccc(C#N)cc1 61955122 351585219 /nfs/dbraw/zinc/58/52/19/351585219.db2.gz RYNCEGNZLRWTKU-UHFFFAOYSA-N 0 0 190.202 1.761 10 30 ADEERN C[C@@H](C#N)N(C)c1cccc(C#N)c1 61952455 351585223 /nfs/dbraw/zinc/58/52/23/351585223.db2.gz MBQCOXYLMFLOTB-VIFPVBQESA-N 0 0 185.230 1.907 10 30 ADEERN CN(C(N)=O)c1ccc(C#N)cc1 61955147 351585258 /nfs/dbraw/zinc/58/52/58/351585258.db2.gz AEOOHAPVPZQHOC-UHFFFAOYSA-N 0 0 175.191 1.073 10 30 ADEERN CN(CC=O)c1ccc(C#N)cc1 61954174 351585268 /nfs/dbraw/zinc/58/52/68/351585268.db2.gz LEOHTWPWXREHNS-UHFFFAOYSA-N 0 0 174.203 1.193 10 30 ADEERN CN(C[C@@H]1CO1)c1ccc(C#N)cc1 61951275 351585277 /nfs/dbraw/zinc/58/52/77/351585277.db2.gz FJGSZJOLEMDPKJ-LLVKDONJSA-N 0 0 188.230 1.393 10 30 ADEERN N#CCCSC1CCOCC1 62054370 351586475 /nfs/dbraw/zinc/58/64/75/351586475.db2.gz QZCVMEMNLQLURG-UHFFFAOYSA-N 0 0 171.265 1.812 10 30 ADEERN CC[C@@H](C#N)N1CCn2ccnc2C1 62251854 351587215 /nfs/dbraw/zinc/58/72/15/351587215.db2.gz FZCYPVJBEMMUGO-VIFPVBQESA-N 0 0 190.250 1.001 10 30 ADEERN C=CCNC(=O)c1cscn1 62658452 351588461 /nfs/dbraw/zinc/58/84/61/351588461.db2.gz HTVASJNMSCOCGO-UHFFFAOYSA-N 0 0 168.221 1.059 10 30 ADEERN CCO[C@H](C)O[C@H](S)COC 95931760 351676469 /nfs/dbraw/zinc/67/64/69/351676469.db2.gz LGKHYZXMHVHFAH-NKWVEPMBSA-N 0 0 180.269 1.288 10 30 ADEERN C[C@@H](C#N)C(=O)N1CCCC1(C)C 63072195 351590736 /nfs/dbraw/zinc/59/07/36/351590736.db2.gz WTWNCDHFAPZMGT-QMMMGPOBSA-N 0 0 180.251 1.547 10 30 ADEERN C[C@H](C#N)C(=O)N1CCCCC[C@H]1C 69945163 351600951 /nfs/dbraw/zinc/60/09/51/351600951.db2.gz SMJAIQYLPUFQDM-NXEZZACHSA-N 0 0 194.278 1.937 10 30 ADEERN C#CCNc1ccc2nccnc2c1 68990839 351597181 /nfs/dbraw/zinc/59/71/81/351597181.db2.gz NFVVUJWGJOLYOK-UHFFFAOYSA-N 0 0 183.214 1.675 10 30 ADEERN COCC1CCN([C@@H](C)C#N)CC1 69631688 351598001 /nfs/dbraw/zinc/59/80/01/351598001.db2.gz CRMLEGOWEDWZGK-VIFPVBQESA-N 0 0 182.267 1.257 10 30 ADEERN C#CCCNc1cc(C)ncn1 69790970 351599640 /nfs/dbraw/zinc/59/96/40/351599640.db2.gz IMYZMEQTHQVMCL-UHFFFAOYSA-N 0 0 161.208 1.220 10 30 ADEERN COCC1CCN([C@H](C)C#N)CC1 69631689 351598673 /nfs/dbraw/zinc/59/86/73/351598673.db2.gz CRMLEGOWEDWZGK-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN C#CCCNc1nc(C)cc(C)n1 69790802 351599374 /nfs/dbraw/zinc/59/93/74/351599374.db2.gz YPHUUHYPXRQPKY-UHFFFAOYSA-N 0 0 175.235 1.529 10 30 ADEERN C[C@H](NCC#N)C1CCCC1 69805024 351599427 /nfs/dbraw/zinc/59/94/27/351599427.db2.gz CLMPCQQTWVCULI-QMMMGPOBSA-N 0 0 152.241 1.678 10 30 ADEERN C#CCCNc1nc(C)cs1 69790842 351599498 /nfs/dbraw/zinc/59/94/98/351599498.db2.gz XMVAJTAGWXTHSY-UHFFFAOYSA-N 0 0 166.249 1.887 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@@H](C)C1CCCC1 69805893 351599551 /nfs/dbraw/zinc/59/95/51/351599551.db2.gz QARUBCULEDQZGY-IUCAKERBSA-N 0 0 194.278 1.841 10 30 ADEERN C#CCCNc1ccccn1 69790835 351599566 /nfs/dbraw/zinc/59/95/66/351599566.db2.gz YZTWPWDBGAGQTC-UHFFFAOYSA-N 0 0 146.193 1.517 10 30 ADEERN C#CCCNc1cccc(OC)n1 69790934 351599609 /nfs/dbraw/zinc/59/96/09/351599609.db2.gz RRSVULDMZIPNML-UHFFFAOYSA-N 0 0 176.219 1.525 10 30 ADEERN C#CCCNc1cc(C)nc(C)n1 69790910 351599634 /nfs/dbraw/zinc/59/96/34/351599634.db2.gz QSZGALIAEWTFML-UHFFFAOYSA-N 0 0 175.235 1.529 10 30 ADEERN C#CCCN1CCC(=O)C[C@H]1C 69790734 351599653 /nfs/dbraw/zinc/59/96/53/351599653.db2.gz URJPNLUSFOCWJU-SECBINFHSA-N 0 0 165.236 1.063 10 30 ADEERN C#CCCNc1nc2ccccc2[nH]1 69790780 351599686 /nfs/dbraw/zinc/59/96/86/351599686.db2.gz FPEDXNDGJXFYMJ-UHFFFAOYSA-N 0 0 185.230 1.998 10 30 ADEERN C#CCCNc1ccnc(C)n1 69790821 351599688 /nfs/dbraw/zinc/59/96/88/351599688.db2.gz FAZHPAPZKKUPFP-UHFFFAOYSA-N 0 0 161.208 1.220 10 30 ADEERN C#CCCNc1ncc(C)cn1 69791013 351599706 /nfs/dbraw/zinc/59/97/06/351599706.db2.gz UWIIVHUSRSJYKT-UHFFFAOYSA-N 0 0 161.208 1.220 10 30 ADEERN C#CCCNc1nccc(C)n1 69790885 351599787 /nfs/dbraw/zinc/59/97/87/351599787.db2.gz YEYYKODWEVMSRQ-UHFFFAOYSA-N 0 0 161.208 1.220 10 30 ADEERN C#CCCNC(=O)c1ccc(F)cc1 69791000 351599800 /nfs/dbraw/zinc/59/98/00/351599800.db2.gz JFMGXFPQMBKESA-UHFFFAOYSA-N 0 0 191.205 1.579 10 30 ADEERN C#CCCN1CCC(=O)C[C@@H]1C 69790736 351599830 /nfs/dbraw/zinc/59/98/30/351599830.db2.gz URJPNLUSFOCWJU-VIFPVBQESA-N 0 0 165.236 1.063 10 30 ADEERN C#CCCNc1nccs1 69790914 351599853 /nfs/dbraw/zinc/59/98/53/351599853.db2.gz OYTXYFOPVGBLIX-UHFFFAOYSA-N 0 0 152.222 1.578 10 30 ADEERN C#CCCNc1c(C#N)c(C)nn1C 69790930 351599856 /nfs/dbraw/zinc/59/98/56/351599856.db2.gz LGJKWMUTGJKRRG-UHFFFAOYSA-N 0 0 188.234 1.035 10 30 ADEERN C[C@H](NC(=O)CC#N)C1CCCC1 69805897 351599874 /nfs/dbraw/zinc/59/98/74/351599874.db2.gz SAORGZLUJZBFSI-QMMMGPOBSA-N 0 0 180.251 1.595 10 30 ADEERN C[C@@H](NCC#N)C1CCCC1 69805029 351599879 /nfs/dbraw/zinc/59/98/79/351599879.db2.gz CLMPCQQTWVCULI-MRVPVSSYSA-N 0 0 152.241 1.678 10 30 ADEERN C#CCCNc1ncccc1F 69791008 351599906 /nfs/dbraw/zinc/59/99/06/351599906.db2.gz YHLVEMSFAVLPKX-UHFFFAOYSA-N 0 0 164.183 1.656 10 30 ADEERN C[C@H](NC(=O)[C@H](C)C#N)C1CCCC1 69805894 351599909 /nfs/dbraw/zinc/59/99/09/351599909.db2.gz QARUBCULEDQZGY-BDAKNGLRSA-N 0 0 194.278 1.841 10 30 ADEERN C#CCCNc1ccc(C)cn1 69790939 351599913 /nfs/dbraw/zinc/59/99/13/351599913.db2.gz UYBLIFNSIODDHQ-UHFFFAOYSA-N 0 0 160.220 1.825 10 30 ADEERN C[C@@H](C#N)C(=O)N[C@H](C)C1CCCC1 69805895 351599918 /nfs/dbraw/zinc/59/99/18/351599918.db2.gz QARUBCULEDQZGY-DTWKUNHWSA-N 0 0 194.278 1.841 10 30 ADEERN C#CCCNc1ncccc1C 69790813 351599946 /nfs/dbraw/zinc/59/99/46/351599946.db2.gz QTIUAUCUPDQXIZ-UHFFFAOYSA-N 0 0 160.220 1.825 10 30 ADEERN C[C@@H](NC(=O)CC#N)C1CCCC1 69805899 351599953 /nfs/dbraw/zinc/59/99/53/351599953.db2.gz SAORGZLUJZBFSI-MRVPVSSYSA-N 0 0 180.251 1.595 10 30 ADEERN C#CCCNc1ccncc1[N+](=O)[O-] 69790911 351600013 /nfs/dbraw/zinc/60/00/13/351600013.db2.gz VPYGEQLNSGUXFT-UHFFFAOYSA-N 0 0 191.190 1.425 10 30 ADEERN C#CCCNc1ccnc(C#N)c1 69790828 351600038 /nfs/dbraw/zinc/60/00/38/351600038.db2.gz VSCLGGYFTPKRCQ-UHFFFAOYSA-N 0 0 171.203 1.388 10 30 ADEERN C[C@H](C#N)C(=O)N[C@H](C)C1CCCC1 69805896 351600043 /nfs/dbraw/zinc/60/00/43/351600043.db2.gz QARUBCULEDQZGY-RKDXNWHRSA-N 0 0 194.278 1.841 10 30 ADEERN C[C@@H]1CCCCCN1CC#N 69944814 351600488 /nfs/dbraw/zinc/60/04/88/351600488.db2.gz PXOUQADBPXJDEP-SECBINFHSA-N 0 0 152.241 1.774 10 30 ADEERN C[C@@H]1CCCCCN1C(=O)CC#N 69945158 351600606 /nfs/dbraw/zinc/60/06/06/351600606.db2.gz NLAJFBHAHMMFQP-SECBINFHSA-N 0 0 180.251 1.691 10 30 ADEERN C[C@H]1CCCCCN1C(=O)CC#N 69945159 351600789 /nfs/dbraw/zinc/60/07/89/351600789.db2.gz NLAJFBHAHMMFQP-VIFPVBQESA-N 0 0 180.251 1.691 10 30 ADEERN C[C@@H](C#N)C(=O)N1CCCCC[C@H]1C 69945161 351600800 /nfs/dbraw/zinc/60/08/00/351600800.db2.gz SMJAIQYLPUFQDM-VHSXEESVSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@H]1CCCCCN1CC#N 69944816 351600862 /nfs/dbraw/zinc/60/08/62/351600862.db2.gz PXOUQADBPXJDEP-VIFPVBQESA-N 0 0 152.241 1.774 10 30 ADEERN C[C@@H](C#N)C(=O)N1CCCCC[C@@H]1C 69945162 351600886 /nfs/dbraw/zinc/60/08/86/351600886.db2.gz SMJAIQYLPUFQDM-UWVGGRQHSA-N 0 0 194.278 1.937 10 30 ADEERN C[C@H]1CCCCCN1C(=O)[C@H](C)C#N 69945165 351600911 /nfs/dbraw/zinc/60/09/11/351600911.db2.gz SMJAIQYLPUFQDM-ZJUUUORDSA-N 0 0 194.278 1.937 10 30 ADEERN CSCC(=O)N[C@@H]1CCC[C@@H]1C#N 69982477 351601735 /nfs/dbraw/zinc/60/17/35/351601735.db2.gz UKCDJRGPAPYLCY-HTQZYQBOSA-N 0 0 198.291 1.158 10 30 ADEERN CSCC(=O)N[C@H]1CCC[C@@H]1C#N 69982489 351601824 /nfs/dbraw/zinc/60/18/24/351601824.db2.gz UKCDJRGPAPYLCY-SFYZADRCSA-N 0 0 198.291 1.158 10 30 ADEERN CSCC(=O)N[C@@H]1CCC[C@H]1C#N 69982493 351602218 /nfs/dbraw/zinc/60/22/18/351602218.db2.gz UKCDJRGPAPYLCY-JGVFFNPUSA-N 0 0 198.291 1.158 10 30 ADEERN C=CCNC(=O)c1cccc(C)n1 70225576 351602783 /nfs/dbraw/zinc/60/27/83/351602783.db2.gz DEEXJTMZJCPULM-UHFFFAOYSA-N 0 0 176.219 1.306 10 30 ADEERN N#C[C@H](NC(=O)c1ccoc1)C1CC1 70650671 351604885 /nfs/dbraw/zinc/60/48/85/351604885.db2.gz UTUAAFQZLSSBDA-VIFPVBQESA-N 0 0 190.202 1.312 10 30 ADEERN N#C[C@@H](NC(=O)c1ccoc1)C1CC1 70650672 351605073 /nfs/dbraw/zinc/60/50/73/351605073.db2.gz UTUAAFQZLSSBDA-SECBINFHSA-N 0 0 190.202 1.312 10 30 ADEERN N#CCCCn1ccsc1=O 70914462 351608249 /nfs/dbraw/zinc/60/82/49/351608249.db2.gz HLIRDUALYPNWOF-UHFFFAOYSA-N 0 0 168.221 1.214 10 30 ADEERN CCOc1cccc([C@@H](N)CC#N)c1 71500708 351611580 /nfs/dbraw/zinc/61/15/80/351611580.db2.gz RGEBRQVFKZKAAJ-NSHDSACASA-N 0 0 190.246 1.999 10 30 ADEERN CCOc1ccccc1[C@H](N)CC#N 71500704 351611728 /nfs/dbraw/zinc/61/17/28/351611728.db2.gz RXHJMFBGCYJABJ-SNVBAGLBSA-N 0 0 190.246 1.999 10 30 ADEERN CCOc1ccc([C@@H](N)CC#N)cc1 71500712 351611782 /nfs/dbraw/zinc/61/17/82/351611782.db2.gz WDGAGUKQFFQUMQ-NSHDSACASA-N 0 0 190.246 1.999 10 30 ADEERN CCOc1cccc([C@H](N)CC#N)c1 71500707 351612128 /nfs/dbraw/zinc/61/21/28/351612128.db2.gz RGEBRQVFKZKAAJ-LLVKDONJSA-N 0 0 190.246 1.999 10 30 ADEERN CC(C)C[C@@H](C#N)N1CCN(C)CC1 71507226 351611963 /nfs/dbraw/zinc/61/19/63/351611963.db2.gz POHKJQVVCFMAJT-NSHDSACASA-N 0 0 195.310 1.172 10 30 ADEERN CC(C)C[C@H](C#N)N1CCN(C)CC1 71507227 351612035 /nfs/dbraw/zinc/61/20/35/351612035.db2.gz POHKJQVVCFMAJT-LLVKDONJSA-N 0 0 195.310 1.172 10 30 ADEERN CCOc1ccc([C@H](N)CC#N)cc1 71500710 351612054 /nfs/dbraw/zinc/61/20/54/351612054.db2.gz WDGAGUKQFFQUMQ-LLVKDONJSA-N 0 0 190.246 1.999 10 30 ADEERN CCOc1ccccc1[C@@H](N)CC#N 71500705 351612077 /nfs/dbraw/zinc/61/20/77/351612077.db2.gz RXHJMFBGCYJABJ-JTQLQIEISA-N 0 0 190.246 1.999 10 30 ADEERN C=C(C)Cn1cc(F)ccc1=O 71516375 351613161 /nfs/dbraw/zinc/61/31/61/351613161.db2.gz DRIHZUZISHRAIB-UHFFFAOYSA-N 0 0 167.183 1.564 10 30 ADEERN C[C@@H]1CCC[C@@H](C#N)N1 72231507 351617762 /nfs/dbraw/zinc/61/77/62/351617762.db2.gz CLOZDDDZNCASRQ-RQJHMYQMSA-N 0 0 124.187 1.041 10 30 ADEERN C[C@@H]1CCC[C@H](C#N)N1 72231505 351617850 /nfs/dbraw/zinc/61/78/50/351617850.db2.gz CLOZDDDZNCASRQ-RNFRBKRXSA-N 0 0 124.187 1.041 10 30 ADEERN SCc1nnc2n1CCCCC2 72416253 351619257 /nfs/dbraw/zinc/61/92/57/351619257.db2.gz KMUSBCDKHCYYFD-UHFFFAOYSA-N 0 0 183.280 1.434 10 30 ADEERN C[C@@H]1CCc2c[nH]c(=O)c(C#N)c2C1 72416526 351619295 /nfs/dbraw/zinc/61/92/95/351619295.db2.gz GLMAKDXQQJIKIC-SSDOTTSWSA-N 0 0 188.230 1.371 10 30 ADEERN C[C@@H]1CCc2c(c[nH]c(=O)c2C#N)C1 72416850 351619418 /nfs/dbraw/zinc/61/94/18/351619418.db2.gz WHHJIXVPAPXJIF-SSDOTTSWSA-N 0 0 188.230 1.371 10 30 ADEERN CCOc1ccc(NC)c(C#N)c1 72417453 351620013 /nfs/dbraw/zinc/62/00/13/351620013.db2.gz DEUQIUGKLXUVGU-UHFFFAOYSA-N 0 0 176.219 1.999 10 30 ADEERN SCc1nnc2n1CCCC2 72416252 351620037 /nfs/dbraw/zinc/62/00/37/351620037.db2.gz QIVMKSMGJZVOOM-UHFFFAOYSA-N 0 0 169.253 1.044 10 30 ADEERN CCOc1cccc([N+](=O)[O-])c1C#N 75252882 351624346 /nfs/dbraw/zinc/62/43/46/351624346.db2.gz UNYHTJIGSSTXKM-UHFFFAOYSA-N 0 0 192.174 1.865 10 30 ADEERN CC#CCO[C@H]1CCCCO1 78521189 351627606 /nfs/dbraw/zinc/62/76/06/351627606.db2.gz GPHFAXOTGAHRJD-SECBINFHSA-N 0 0 154.209 1.553 10 30 ADEERN CC#CCO[C@@H]1CCCCO1 78521187 351627618 /nfs/dbraw/zinc/62/76/18/351627618.db2.gz GPHFAXOTGAHRJD-VIFPVBQESA-N 0 0 154.209 1.553 10 30 ADEERN Cc1cccc(CN(C)CC#N)n1 80121296 351630927 /nfs/dbraw/zinc/63/09/27/351630927.db2.gz GWWUBHPQKBXAFB-UHFFFAOYSA-N 0 0 175.235 1.345 10 30 ADEERN C[C@@H]1C[C@@H]1Nc1cccc(C#N)n1 80119165 351631077 /nfs/dbraw/zinc/63/10/77/351631077.db2.gz WTLZRUVMTDKBRX-APPZFPTMSA-N 0 0 173.219 1.774 10 30 ADEERN CN(CC1CC1)c1cccc(C#N)n1 80117978 351631115 /nfs/dbraw/zinc/63/11/15/351631115.db2.gz PFSGIEVBELAZLL-UHFFFAOYSA-N 0 0 187.246 1.799 10 30 ADEERN SCn1cnc2ccccc21 82019096 351634114 /nfs/dbraw/zinc/63/41/14/351634114.db2.gz JWIZNEGYFSSTLC-UHFFFAOYSA-N 0 0 164.233 1.924 10 30 ADEERN N#CCN1CCC[C@H](C(F)(F)F)C1 82344286 351635932 /nfs/dbraw/zinc/63/59/32/351635932.db2.gz ZDKXJOVXEZOHKO-ZETCQYMHSA-N 0 0 192.184 1.784 10 30 ADEERN N#CCN1CCC[C@@H](C(F)(F)F)C1 82344288 351636300 /nfs/dbraw/zinc/63/63/00/351636300.db2.gz ZDKXJOVXEZOHKO-SSDOTTSWSA-N 0 0 192.184 1.784 10 30 ADEERN CC1(C(=O)NCC#N)CCCC1 82403640 351636968 /nfs/dbraw/zinc/63/69/68/351636968.db2.gz HTZXEYICXCVNEI-UHFFFAOYSA-N 0 0 166.224 1.206 10 30 ADEERN CC#CCn1ccnc1CC 82615390 351640239 /nfs/dbraw/zinc/64/02/39/351640239.db2.gz FQWUMTINBZJIIH-UHFFFAOYSA-N 0 0 148.209 1.469 10 30 ADEERN CN1CCN(CC#N)c2ccccc21 82605076 351640295 /nfs/dbraw/zinc/64/02/95/351640295.db2.gz HVWNMLSNOVHLBE-UHFFFAOYSA-N 0 0 187.246 1.466 10 30 ADEERN CN(CC#N)C(=O)C1(C)CCCC1 82666468 351640666 /nfs/dbraw/zinc/64/06/66/351640666.db2.gz IFXFEXAQBBRSOB-UHFFFAOYSA-N 0 0 180.251 1.549 10 30 ADEERN C[C@@H]1C[C@@H]1NC(=O)C1(C#N)CCC1 82730597 351641246 /nfs/dbraw/zinc/64/12/46/351641246.db2.gz PWVRTJMUPOLIPX-SFYZADRCSA-N 0 0 178.235 1.205 10 30 ADEERN CC1(C)C[C@H]1NC(=O)C1(C#N)CCC1 82730593 351641136 /nfs/dbraw/zinc/64/11/36/351641136.db2.gz WHFBLFKYVGGNAR-MRVPVSSYSA-N 0 0 192.262 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/nfs/dbraw/zinc/74/88/87/351748887.db2.gz CJKCPMNZSPTAFX-UHFFFAOYSA-N 0 0 169.187 1.696 10 30 ADEERN N#C[C@@H]1CCO[C@@H]1[C@@H]1CCCO1 149513756 351748909 /nfs/dbraw/zinc/74/89/09/351748909.db2.gz SLHRRGKAIOREKQ-CIUDSAMLSA-N 0 0 167.208 1.094 10 30 ADEERN N#C[C@@H]1CCO[C@H]1[C@H]1CCCO1 149513960 351749113 /nfs/dbraw/zinc/74/91/13/351749113.db2.gz SLHRRGKAIOREKQ-DJLDLDEBSA-N 0 0 167.208 1.094 10 30 ADEERN C#C[C@H](NN)c1cc(C)cc(Cl)c1 158060360 351752644 /nfs/dbraw/zinc/75/26/44/351752644.db2.gz WSPARNJUWOOZIM-JTQLQIEISA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@H](NN)c1ccc(C)c(C)c1 158065373 351752755 /nfs/dbraw/zinc/75/27/55/351752755.db2.gz WMNGZDOZDXBXCS-NSHDSACASA-N 0 0 174.247 1.441 10 30 ADEERN C#C[C@@H](NN)c1cc(C)cc(Cl)c1 158060270 351752760 /nfs/dbraw/zinc/75/27/60/351752760.db2.gz WSPARNJUWOOZIM-SNVBAGLBSA-N 0 0 194.665 1.786 10 30 ADEERN C#C[C@@H](NN)c1cc(C)ccc1F 158065512 351752840 /nfs/dbraw/zinc/75/28/40/351752840.db2.gz SZPKOLSZOGHNEJ-SNVBAGLBSA-N 0 0 178.210 1.272 10 30 ADEERN C#C[C@H](NN)c1ccc(C)c(OC)c1 158059217 351752860 /nfs/dbraw/zinc/75/28/60/351752860.db2.gz TXRMLULSUZIJTG-JTQLQIEISA-N 0 0 190.246 1.141 10 30 ADEERN C#C[C@H](NN)c1cc(C)ccc1F 158065652 351752873 /nfs/dbraw/zinc/75/28/73/351752873.db2.gz SZPKOLSZOGHNEJ-JTQLQIEISA-N 0 0 178.210 1.272 10 30 ADEERN C#C[C@@H](NN)c1ccc(C)c(C)c1 158065248 351752894 /nfs/dbraw/zinc/75/28/94/351752894.db2.gz WMNGZDOZDXBXCS-LLVKDONJSA-N 0 0 174.247 1.441 10 30 ADEERN C#C[C@H](NN)c1ccc(CC)s1 158066290 351752959 /nfs/dbraw/zinc/75/29/59/351752959.db2.gz JDOPFPQLFRUOGA-QMMMGPOBSA-N 0 0 180.276 1.448 10 30 ADEERN C#C[C@H](NN)c1sccc1Cl 158070346 351752964 /nfs/dbraw/zinc/75/29/64/351752964.db2.gz OIOZRZFPFUSFCW-LURJTMIESA-N 0 0 186.667 1.539 10 30 ADEERN C#C[C@@H](NN)c1ccc(C)c(OC)c1 158059114 351752977 /nfs/dbraw/zinc/75/29/77/351752977.db2.gz TXRMLULSUZIJTG-SNVBAGLBSA-N 0 0 190.246 1.141 10 30 ADEERN C#CCC(=O)c1ccncc1Cl 158234232 351753385 /nfs/dbraw/zinc/75/33/85/351753385.db2.gz BKMQEPUGZLPQPP-UHFFFAOYSA-N 0 0 179.606 1.941 10 30 ADEERN C=C=CC(=O)c1snnc1CC 158234079 351753392 /nfs/dbraw/zinc/75/33/92/351753392.db2.gz RNICZQUXOMIMIQ-UHFFFAOYSA-N 0 0 180.232 1.307 10 30 ADEERN C=C[C@@H](C)Nc1ncc(F)cn1 158931407 351754436 /nfs/dbraw/zinc/75/44/36/351754436.db2.gz BBAHXQDLVWEQOD-ZCFIWIBFSA-N 0 0 167.187 1.602 10 30 ADEERN C=C[C@H](C)Nc1ncc(F)cn1 158931301 351754691 /nfs/dbraw/zinc/75/46/91/351754691.db2.gz BBAHXQDLVWEQOD-LURJTMIESA-N 0 0 167.187 1.602 10 30 ADEERN CC#CCNC(=O)c1ccccc1 159706491 351755342 /nfs/dbraw/zinc/75/53/42/351755342.db2.gz AOEFRIBGRJBHTH-UHFFFAOYSA-N 0 0 173.215 1.440 10 30 ADEERN CC1=CCN(C(=O)[C@@H](C)C#N)CC1 160173011 351755531 /nfs/dbraw/zinc/75/55/31/351755531.db2.gz GAOAXSYGTQXPRU-VIFPVBQESA-N 0 0 178.235 1.325 10 30 ADEERN CC1=CCN(C(=O)[C@H](C)C#N)CC1 160173070 351756178 /nfs/dbraw/zinc/75/61/78/351756178.db2.gz GAOAXSYGTQXPRU-SECBINFHSA-N 0 0 178.235 1.325 10 30 ADEERN C#C[C@@H](O)c1cc(C)nnc1CC 160563819 351757174 /nfs/dbraw/zinc/75/71/74/351757174.db2.gz 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/nfs/dbraw/zinc/75/95/50/351759550.db2.gz IDVFDCSQSSQUDN-UHFFFAOYSA-N 0 0 168.240 1.318 10 30 ADEERN C=CCNC(=O)c1coc(C)c1 161538091 351759585 /nfs/dbraw/zinc/75/95/85/351759585.db2.gz BPKWWIGBXQUWLW-UHFFFAOYSA-N 0 0 165.192 1.504 10 30 ADEERN C=C(C)CNC(=O)c1coc(C)c1 161540423 351759630 /nfs/dbraw/zinc/75/96/30/351759630.db2.gz FWSBYHSNTOHRQI-UHFFFAOYSA-N 0 0 179.219 1.894 10 30 ADEERN CC#CCNc1nc(C)ns1 162499043 351760348 /nfs/dbraw/zinc/76/03/48/351760348.db2.gz GZRXOQBQCYXFLE-UHFFFAOYSA-N 0 0 167.237 1.282 10 30 ADEERN C=C(C)CN(C)C(=O)c1cscn1 163108251 351761176 /nfs/dbraw/zinc/76/11/76/351761176.db2.gz HDERJYNXCSIKJG-UHFFFAOYSA-N 0 0 196.275 1.791 10 30 ADEERN C=C(C)CNC(=O)c1ccccc1 162757371 351761375 /nfs/dbraw/zinc/76/13/75/351761375.db2.gz HMZHHTABEURHQN-UHFFFAOYSA-N 0 0 175.231 1.993 10 30 ADEERN C=C[C@@H](C)NC(=O)c1cccc(O)c1 163682207 351762939 /nfs/dbraw/zinc/76/29/39/351762939.db2.gz LLXPSKNBRCFTNV-MRVPVSSYSA-N 0 0 191.230 1.697 10 30 ADEERN CC#CCNC(=O)c1cccc(O)c1 163690187 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C[C@H]1CCC[C@@H]1C(=O)N(C)CCC#N 230170476 351810888 /nfs/dbraw/zinc/81/08/88/351810888.db2.gz RTHGKNKOMARZPN-UWVGGRQHSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@@H]1CCC[C@H]1C(=O)NCC#N 230171084 351810895 /nfs/dbraw/zinc/81/08/95/351810895.db2.gz OUUWHNSCJNDRKA-HTQZYQBOSA-N 0 0 166.224 1.062 10 30 ADEERN C[C@@H]1CCC[C@H]1C(=O)N(C)CCC#N 230170481 351811028 /nfs/dbraw/zinc/81/10/28/351811028.db2.gz RTHGKNKOMARZPN-NXEZZACHSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@H]1CCC[C@@H]1C(=O)NCC#N 230171080 351811040 /nfs/dbraw/zinc/81/10/40/351811040.db2.gz OUUWHNSCJNDRKA-YUMQZZPRSA-N 0 0 166.224 1.062 10 30 ADEERN C[C@@H]1CCC[C@@H]1C(=O)N(C)CC#N 230171022 351811084 /nfs/dbraw/zinc/81/10/84/351811084.db2.gz SJQFXKDDEYVEHD-BDAKNGLRSA-N 0 0 180.251 1.405 10 30 ADEERN CC1=CCCN(C(=O)[C@@H](C)C#N)C1 230811984 351811401 /nfs/dbraw/zinc/81/14/01/351811401.db2.gz IDYREQCLBATTQF-VIFPVBQESA-N 0 0 178.235 1.325 10 30 ADEERN CC1=CCCN(C(=O)[C@H](C)C#N)C1 230811987 351811491 /nfs/dbraw/zinc/81/14/91/351811491.db2.gz 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/nfs/dbraw/zinc/81/39/72/351813972.db2.gz GZEUSPIJNMBVCO-UHFFFAOYSA-N 0 0 146.193 1.435 10 30 ADEERN C=C(C)C[C@@H]1COCC[C@@H]1O 232457453 351814443 /nfs/dbraw/zinc/81/44/43/351814443.db2.gz PQARJQREVZCKOT-BDAKNGLRSA-N 0 0 156.225 1.350 10 30 ADEERN CC#CCNc1ncccc1N 232456810 351814591 /nfs/dbraw/zinc/81/45/91/351814591.db2.gz MCHVSCAQLHXFJC-UHFFFAOYSA-N 0 0 161.208 1.099 10 30 ADEERN CC#CCNc1ncnc(N)c1Cl 232456907 351814792 /nfs/dbraw/zinc/81/47/92/351814792.db2.gz YHOTXYPHKRXNEC-UHFFFAOYSA-N 0 0 196.641 1.147 10 30 ADEERN C=C(C)C[C@@H]1COCC[C@H]1O 232457464 351814865 /nfs/dbraw/zinc/81/48/65/351814865.db2.gz PQARJQREVZCKOT-RKDXNWHRSA-N 0 0 156.225 1.350 10 30 ADEERN CC#CCNc1ccc(N)cn1 232455550 351814892 /nfs/dbraw/zinc/81/48/92/351814892.db2.gz KFBVHCOTKMTMEN-UHFFFAOYSA-N 0 0 161.208 1.099 10 30 ADEERN C[C@H](C#N)SC[C@@H]1CCCO1 235305929 351815550 /nfs/dbraw/zinc/81/55/50/351815550.db2.gz ADXSRCPHKRGSJS-SFYZADRCSA-N 0 0 171.265 1.811 10 30 ADEERN C[C@H](C#N)SC[C@H]1CCCO1 235307769 351815858 /nfs/dbraw/zinc/81/58/58/351815858.db2.gz ADXSRCPHKRGSJS-HTQZYQBOSA-N 0 0 171.265 1.811 10 30 ADEERN C[C@@H](C#N)NC1Cc2ccccc2C1 235518082 351816254 /nfs/dbraw/zinc/81/62/54/351816254.db2.gz FHTSTIBZZKVDPM-VIFPVBQESA-N 0 0 186.258 1.655 10 30 ADEERN C[C@@H](C#N)NC[C@@H]1CC1(C)C 235519754 351816382 /nfs/dbraw/zinc/81/63/82/351816382.db2.gz HSOKLPFFTFWPJB-YUMQZZPRSA-N 0 0 152.241 1.534 10 30 ADEERN C[C@@H](C#N)NCC1(C)CC1 235521394 351816481 /nfs/dbraw/zinc/81/64/81/351816481.db2.gz LVAFZAAEOSFDHI-ZETCQYMHSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H](C#N)NCC1(C)CCC1 235522440 351817020 /nfs/dbraw/zinc/81/70/20/351817020.db2.gz YLZMAIWMNUVKEY-QMMMGPOBSA-N 0 0 152.241 1.678 10 30 ADEERN C[C@@H](C#N)SC[C@H]1CCCO1 235572606 351817287 /nfs/dbraw/zinc/81/72/87/351817287.db2.gz ADXSRCPHKRGSJS-JGVFFNPUSA-N 0 0 171.265 1.811 10 30 ADEERN C=C[C@H](C)Nc1cn(C)nc1C 235522506 351817592 /nfs/dbraw/zinc/81/75/92/351817592.db2.gz UXEOMYWZSXGFHP-ZETCQYMHSA-N 0 0 165.240 1.715 10 30 ADEERN CCOC(=O)c1ccc(O)cc1C#N 238264788 351819424 /nfs/dbraw/zinc/81/94/24/351819424.db2.gz JFQWIMUJYNLCMO-UHFFFAOYSA-N 0 0 191.186 1.441 10 30 ADEERN CCOC(=O)c1cccc(C#N)c1F 238265661 351819397 /nfs/dbraw/zinc/81/93/97/351819397.db2.gz UMBRXUJIZAPOEQ-UHFFFAOYSA-N 0 0 193.177 1.874 10 30 ADEERN CCOC(=O)c1ccc(C#N)c(O)c1 238261853 351819401 /nfs/dbraw/zinc/81/94/01/351819401.db2.gz LATHVOYHKKPWLL-UHFFFAOYSA-N 0 0 191.186 1.441 10 30 ADEERN CC[C@@H](O)C#Cc1ccccc1C#N 238265136 351819411 /nfs/dbraw/zinc/81/94/11/351819411.db2.gz UWEXARMQAGJTTK-GFCCVEGCSA-N 0 0 185.226 1.681 10 30 ADEERN C=C[C@@H](O)CCCCC(=O)OCC 238262229 351819432 /nfs/dbraw/zinc/81/94/32/351819432.db2.gz MHXCUKSETMYAEI-SECBINFHSA-N 0 0 186.251 1.657 10 30 ADEERN C=C[C@H](O)CCCCC(=O)OCC 238262059 351819470 /nfs/dbraw/zinc/81/94/70/351819470.db2.gz MHXCUKSETMYAEI-VIFPVBQESA-N 0 0 186.251 1.657 10 30 ADEERN CCOC(=O)c1cccc(C#N)c1O 238265697 351819510 /nfs/dbraw/zinc/81/95/10/351819510.db2.gz YWBRIHNATFVXMP-UHFFFAOYSA-N 0 0 191.186 1.441 10 30 ADEERN CCOC(=O)c1ccc(N)cc1C#N 238264018 351819518 /nfs/dbraw/zinc/81/95/18/351819518.db2.gz SQPHRBYADHMTAW-UHFFFAOYSA-N 0 0 190.202 1.317 10 30 ADEERN CC[C@@H](O)C#C[C@@H](O)c1ccccc1 238264968 351819534 /nfs/dbraw/zinc/81/95/34/351819534.db2.gz NUTRVSAFOHKJIM-VXGBXAGGSA-N 0 0 190.242 1.494 10 30 ADEERN CC[C@@H](O)C#C[C@H](O)c1ccccc1 238265015 351819563 /nfs/dbraw/zinc/81/95/63/351819563.db2.gz NUTRVSAFOHKJIM-NEPJUHHUSA-N 0 0 190.242 1.494 10 30 ADEERN CCOC(=O)c1cccc(C#N)c1N 238265684 351819644 /nfs/dbraw/zinc/81/96/44/351819644.db2.gz HTQBYHQPJQPRFN-UHFFFAOYSA-N 0 0 190.202 1.317 10 30 ADEERN COc1cc(CO)cc(C#N)c1C 238407888 351821250 /nfs/dbraw/zinc/82/12/50/351821250.db2.gz SPIQMCIVEWHLJW-UHFFFAOYSA-N 0 0 177.203 1.368 10 30 ADEERN COC(=O)C#Cc1csc(C=O)c1 238349551 351820990 /nfs/dbraw/zinc/82/09/90/351820990.db2.gz ZXBJGGMGZGHSEY-UHFFFAOYSA-N 0 0 194.211 1.085 10 30 ADEERN COc1cnc(F)c(C#N)c1 238407998 351821298 /nfs/dbraw/zinc/82/12/98/351821298.db2.gz IXORQXKNOWIMND-UHFFFAOYSA-N 0 0 152.128 1.101 10 30 ADEERN COc1c(F)ccc(C#N)c1OC 238407518 351821431 /nfs/dbraw/zinc/82/14/31/351821431.db2.gz OTEQHQDKXKUVIC-UHFFFAOYSA-N 0 0 181.166 1.715 10 30 ADEERN Cc1[nH]nc2c(C#N)c(N)sc12 238471602 351822079 /nfs/dbraw/zinc/82/20/79/351822079.db2.gz WEPDXMZQIXEERY-UHFFFAOYSA-N 0 0 178.220 1.387 10 30 ADEERN C[C@@]1(C=O)O[C@@H]1CCc1ccccc1 238484457 351822333 /nfs/dbraw/zinc/82/23/33/351822333.db2.gz RGWRKTOZFJOEQL-NEPJUHHUSA-N 0 0 190.242 1.976 10 30 ADEERN N#Cc1ccccc1[C@@H](N)CF 238575209 351822746 /nfs/dbraw/zinc/82/27/46/351822746.db2.gz NMFQERRYFZCKIB-VIFPVBQESA-N 0 0 164.183 1.528 10 30 ADEERN O=C[C@@H]1CC[C@@]2(CCCCO2)O1 238649833 351823292 /nfs/dbraw/zinc/82/32/92/351823292.db2.gz QVHHZJHGAKIGEM-DTWKUNHWSA-N 0 0 170.208 1.261 10 30 ADEERN O=C[C@@H]1CC[C@]2(CCCCO2)O1 238650287 351823295 /nfs/dbraw/zinc/82/32/95/351823295.db2.gz QVHHZJHGAKIGEM-IUCAKERBSA-N 0 0 170.208 1.261 10 30 ADEERN N#Cc1ccccc1[C@H](N)CF 238685592 351823788 /nfs/dbraw/zinc/82/37/88/351823788.db2.gz NMFQERRYFZCKIB-SECBINFHSA-N 0 0 164.183 1.528 10 30 ADEERN N#C[C@H]1CC[C@H](C=O)C1 238662138 351823805 /nfs/dbraw/zinc/82/38/05/351823805.db2.gz AWXZMPOLKTUWKQ-BQBZGAKWSA-N 0 0 123.155 1.125 10 30 ADEERN N#C[C@@H]1CC[C@H](C=O)C1 238662044 351823824 /nfs/dbraw/zinc/82/38/24/351823824.db2.gz AWXZMPOLKTUWKQ-RQJHMYQMSA-N 0 0 123.155 1.125 10 30 ADEERN O=C[C@H]1CC[C@@]2(CCCCO2)O1 238668112 351823975 /nfs/dbraw/zinc/82/39/75/351823975.db2.gz QVHHZJHGAKIGEM-RKDXNWHRSA-N 0 0 170.208 1.261 10 30 ADEERN [N-]=[N+]=Nc1ccnc(N)c1 238698882 351824292 /nfs/dbraw/zinc/82/42/92/351824292.db2.gz QOPNRAQORCGXNR-UHFFFAOYSA-N 0 0 135.130 1.606 10 30 ADEERN ON=Cc1cnn(-c2ccccc2)c1 242390266 351827097 /nfs/dbraw/zinc/82/70/97/351827097.db2.gz AHIWIYDSUFYRND-UHFFFAOYSA-N 0 0 187.202 1.680 10 30 ADEERN C1C[C@@H]2O[C@@H]2CC[C@H]2O[C@H]2C1 242498645 351827467 /nfs/dbraw/zinc/82/74/67/351827467.db2.gz HLGDWSHQZUFCJF-RBXMUDONSA-N 0 0 154.209 1.485 10 30 ADEERN CCCC(C)=NO 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CCC(=O)N[C@H]1CC[C@@H](C#N)C1 259896032 351881145 /nfs/dbraw/zinc/88/11/45/351881145.db2.gz IOGLAIDYEMAXIK-SFYZADRCSA-N 0 0 166.224 1.205 10 30 ADEERN CCC(=O)N[C@H]1CC[C@H](C#N)C1 259896047 351881242 /nfs/dbraw/zinc/88/12/42/351881242.db2.gz IOGLAIDYEMAXIK-YUMQZZPRSA-N 0 0 166.224 1.205 10 30 ADEERN CCC(=O)N[C@@H]1CC[C@@H](C#N)C1 259896005 351881273 /nfs/dbraw/zinc/88/12/73/351881273.db2.gz IOGLAIDYEMAXIK-HTQZYQBOSA-N 0 0 166.224 1.205 10 30 ADEERN Cn1c(C#N)ccc1-c1cc[nH]n1 259879374 351881282 /nfs/dbraw/zinc/88/12/82/351881282.db2.gz WOJCYAKFGYPYGR-UHFFFAOYSA-N 0 0 172.191 1.287 10 30 ADEERN COc1cncc(F)c1C#N 259897179 351881422 /nfs/dbraw/zinc/88/14/22/351881422.db2.gz CGUOVADSWUXBJB-UHFFFAOYSA-N 0 0 152.128 1.101 10 30 ADEERN N#CCNC(=O)c1occc1Cl 259859133 351881426 /nfs/dbraw/zinc/88/14/26/351881426.db2.gz GJRCWIUCYWEMGS-UHFFFAOYSA-N 0 0 184.582 1.186 10 30 ADEERN N#C[C@H]1CC[C@H](NC(=O)C2CC2)C1 259964183 351881758 /nfs/dbraw/zinc/88/17/58/351881758.db2.gz LSGPBPUJYWRFEK-CBAPKCEASA-N 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HJKVYYDPAPCHCY-NSHDSACASA-N 0 0 194.278 1.401 10 30 ADEERN N#C[C@]1(CC2CC2)CCCCN1 259970314 351881896 /nfs/dbraw/zinc/88/18/96/351881896.db2.gz GGTIHZOFSNAUMZ-SNVBAGLBSA-N 0 0 164.252 1.822 10 30 ADEERN N#C[C@@]1(CC2CC2)CCCCN1 259970309 351881904 /nfs/dbraw/zinc/88/19/04/351881904.db2.gz GGTIHZOFSNAUMZ-JTQLQIEISA-N 0 0 164.252 1.822 10 30 ADEERN C[C@@H]1CCCCC[C@]1(N)C#N 259932204 351881928 /nfs/dbraw/zinc/88/19/28/351881928.db2.gz BWMPGLVZQNLDFP-BDAKNGLRSA-N 0 0 152.241 1.808 10 30 ADEERN COc1c(C#N)ccc(Cl)c1N 259960557 351881971 /nfs/dbraw/zinc/88/19/71/351881971.db2.gz FKIFCAWTULJRRW-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN COc1cc(Cl)cc(N)c1C#N 259975228 351881975 /nfs/dbraw/zinc/88/19/75/351881975.db2.gz KJQSFZXAHJDPKJ-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN C[C@H]1CCCCC[C@]1(N)C#N 259932215 351882015 /nfs/dbraw/zinc/88/20/15/351882015.db2.gz BWMPGLVZQNLDFP-IUCAKERBSA-N 0 0 152.241 1.808 10 30 ADEERN Cc1cc(CO)c(C)cc1C#N 259961659 351882064 /nfs/dbraw/zinc/88/20/64/351882064.db2.gz BFYOSHYZOIEVHT-UHFFFAOYSA-N 0 0 161.204 1.667 10 30 ADEERN CN(CCC#N)[C@H]1CCCSC1 260026868 351882369 /nfs/dbraw/zinc/88/23/69/351882369.db2.gz OLEHQUURUOETKM-VIFPVBQESA-N 0 0 184.308 1.727 10 30 ADEERN N#C[C@@]1(CC2CCC2)CCCN1 260078624 351882400 /nfs/dbraw/zinc/88/24/00/351882400.db2.gz NDFWBRNRXNKZTM-JTQLQIEISA-N 0 0 164.252 1.822 10 30 ADEERN N#CCc1ccc(C#N)c(F)c1F 259984761 351882413 /nfs/dbraw/zinc/88/24/13/351882413.db2.gz CXRHUGWOECUXBK-UHFFFAOYSA-N 0 0 178.141 1.903 10 30 ADEERN N#CCc1nnc([C@H]2CCSC2)[nH]1 260080333 351882428 /nfs/dbraw/zinc/88/24/28/351882428.db2.gz GFZYDRKNFKMMQF-LURJTMIESA-N 0 0 194.263 1.091 10 30 ADEERN C[C@@H](C#N)NC(=O)c1occc1Cl 260018565 351882454 /nfs/dbraw/zinc/88/24/54/351882454.db2.gz OEAZTOVTHKFVTL-YFKPBYRVSA-N 0 0 198.609 1.575 10 30 ADEERN N#C[C@]1(CC2CCC2)CCCN1 260078629 351882469 /nfs/dbraw/zinc/88/24/69/351882469.db2.gz NDFWBRNRXNKZTM-SNVBAGLBSA-N 0 0 164.252 1.822 10 30 ADEERN C[C@H](C#N)NC(=O)c1occc1Cl 260018548 351882503 /nfs/dbraw/zinc/88/25/03/351882503.db2.gz OEAZTOVTHKFVTL-RXMQYKEDSA-N 0 0 198.609 1.575 10 30 ADEERN N#Cc1cc(N)cc(F)c1Cl 260078651 351882559 /nfs/dbraw/zinc/88/25/59/351882559.db2.gz NDMBNTFTLNBMRW-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#CCc1cc(F)c(F)c(C#N)c1 260014083 351882605 /nfs/dbraw/zinc/88/26/05/351882605.db2.gz GAJWJTNOAAHFQQ-UHFFFAOYSA-N 0 0 178.141 1.903 10 30 ADEERN Cc1c(F)cc(CO)cc1C#N 260013690 351882643 /nfs/dbraw/zinc/88/26/43/351882643.db2.gz FVOOHKVOFOIPTF-UHFFFAOYSA-N 0 0 165.167 1.498 10 30 ADEERN N#CCc1c(N)ccc(F)c1F 260038673 351882649 /nfs/dbraw/zinc/88/26/49/351882649.db2.gz LZUCZAXNJPPKAE-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN N#CCn1oc2ccccc2c1=O 260081820 351882654 /nfs/dbraw/zinc/88/26/54/351882654.db2.gz NMLDCWHBASRXIS-UHFFFAOYSA-N 0 0 174.159 1.118 10 30 ADEERN N#C[C@H](N)c1cncc(Cl)c1 260042337 351882678 /nfs/dbraw/zinc/88/26/78/351882678.db2.gz LGLFKGZFIHBPOF-ZETCQYMHSA-N 0 0 167.599 1.258 10 30 ADEERN N#C[C@@H](N)c1cncc(Cl)c1 260042332 351882718 /nfs/dbraw/zinc/88/27/18/351882718.db2.gz LGLFKGZFIHBPOF-SSDOTTSWSA-N 0 0 167.599 1.258 10 30 ADEERN N#CC1(c2ncccc2[N+](=O)[O-])CC1 260021797 351882808 /nfs/dbraw/zinc/88/28/08/351882808.db2.gz LBSWBIPYPWEFGR-UHFFFAOYSA-N 0 0 189.174 1.545 10 30 ADEERN N#Cc1ccc(Cl)c(N)c1O 260036541 351882817 /nfs/dbraw/zinc/88/28/17/351882817.db2.gz KZUCLUSAQFTHTA-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN Cc1ccc(NC(=O)NCC#N)s1 259987149 351882856 /nfs/dbraw/zinc/88/28/56/351882856.db2.gz AARDJJNSJQJAKA-UHFFFAOYSA-N 0 0 195.247 1.702 10 30 ADEERN COc1cc(C#N)cc(OC)c1F 260087994 351882890 /nfs/dbraw/zinc/88/28/90/351882890.db2.gz QTDVWAXIUSTUDU-UHFFFAOYSA-N 0 0 181.166 1.715 10 30 ADEERN Cc1nc(C)c(C)c(NCC#N)n1 260086032 351882900 /nfs/dbraw/zinc/88/29/00/351882900.db2.gz LCVMCIZNQAUPCZ-UHFFFAOYSA-N 0 0 176.223 1.337 10 30 ADEERN N#CCc1nnc([C@@H]2CCSC2)[nH]1 260080338 351882913 /nfs/dbraw/zinc/88/29/13/351882913.db2.gz GFZYDRKNFKMMQF-ZCFIWIBFSA-N 0 0 194.263 1.091 10 30 ADEERN CN(CCC#N)[C@@H]1CCCSC1 260026852 351882923 /nfs/dbraw/zinc/88/29/23/351882923.db2.gz OLEHQUURUOETKM-SECBINFHSA-N 0 0 184.308 1.727 10 30 ADEERN COc1cc(Cl)c(C#N)cc1N 260152148 351883275 /nfs/dbraw/zinc/88/32/75/351883275.db2.gz ROTMDVBTAITICS-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN N#CCNc1ncnc2c1CCCC2 260124087 351883294 /nfs/dbraw/zinc/88/32/94/351883294.db2.gz DBZCMDKDQBKJAJ-UHFFFAOYSA-N 0 0 188.234 1.291 10 30 ADEERN N#Cc1ccc(CO)c(F)c1F 260092243 351883385 /nfs/dbraw/zinc/88/33/85/351883385.db2.gz KIHWDBKCEXVRTL-UHFFFAOYSA-N 0 0 169.130 1.329 10 30 ADEERN Cc1nccn1CC1(C#N)CCC1 260148645 351883389 /nfs/dbraw/zinc/88/33/89/351883389.db2.gz RLFXXEAHEILYDD-UHFFFAOYSA-N 0 0 175.235 1.885 10 30 ADEERN N#CC1(c2ccc(C(N)=O)cc2)CC1 260156969 351883417 /nfs/dbraw/zinc/88/34/17/351883417.db2.gz NSDDTEDCUXLVNW-UHFFFAOYSA-N 0 0 186.214 1.341 10 30 ADEERN N#CCc1cc(F)c(C#N)cc1F 260092096 351883424 /nfs/dbraw/zinc/88/34/24/351883424.db2.gz KFOIUFXUMQLKFT-UHFFFAOYSA-N 0 0 178.141 1.903 10 30 ADEERN N#Cc1cnc(Br)cc1N 260130529 351883432 /nfs/dbraw/zinc/88/34/32/351883432.db2.gz OJJVCKKEUFHYLC-UHFFFAOYSA-N 0 0 198.023 1.298 10 30 ADEERN N#Cc1cc(Cl)cnc1F 260169569 351883437 /nfs/dbraw/zinc/88/34/37/351883437.db2.gz OZQAQENKRFAJBR-UHFFFAOYSA-N 0 0 156.547 1.746 10 30 ADEERN C[C@@H](C#N)C[N@H+](C)[C@@H]1CCCSC1 260103573 351883492 /nfs/dbraw/zinc/88/34/92/351883492.db2.gz QXOPOYKVAJMGLS-VHSXEESVSA-N 0 0 198.335 1.973 10 30 ADEERN C[C@@H](C#N)C[N@H+](C)[C@H]1CCCSC1 260103569 351883506 /nfs/dbraw/zinc/88/35/06/351883506.db2.gz QXOPOYKVAJMGLS-UWVGGRQHSA-N 0 0 198.335 1.973 10 30 ADEERN Cc1nc(C#N)cc(OCC(C)C)n1 260187279 351883528 /nfs/dbraw/zinc/88/35/28/351883528.db2.gz PVLSVJIFFRZETO-UHFFFAOYSA-N 0 0 191.234 1.692 10 30 ADEERN COc1ccc(C#N)c(Cl)c1N 260114768 351883541 /nfs/dbraw/zinc/88/35/41/351883541.db2.gz POGDOQAXXUZTEV-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN Cc1cc(C)nc(NCC#N)n1 260095339 351883542 /nfs/dbraw/zinc/88/35/42/351883542.db2.gz OESQYFCWJZRGPZ-UHFFFAOYSA-N 0 0 162.196 1.029 10 30 ADEERN CC(C)(C)Nc1cc(C#N)cnn1 260140343 351883557 /nfs/dbraw/zinc/88/35/57/351883557.db2.gz FAWKDIRMHSKBDN-UHFFFAOYSA-N 0 0 176.223 1.559 10 30 ADEERN C[C@H](C#N)C[N@H+](C)[C@H]1CCCSC1 260103578 351883563 /nfs/dbraw/zinc/88/35/63/351883563.db2.gz QXOPOYKVAJMGLS-ZJUUUORDSA-N 0 0 198.335 1.973 10 30 ADEERN C[C@H](C#N)C[N@H+](C)[C@@H]1CCCSC1 260103564 351883576 /nfs/dbraw/zinc/88/35/76/351883576.db2.gz QXOPOYKVAJMGLS-NXEZZACHSA-N 0 0 198.335 1.973 10 30 ADEERN CC(C)(C)c1nsc(NCC#N)n1 260170165 351883588 /nfs/dbraw/zinc/88/35/88/351883588.db2.gz FREXIARIONPYNY-UHFFFAOYSA-N 0 0 196.279 1.771 10 30 ADEERN N#CCCNc1cc2c(nn1)CCC2 260119295 351883618 /nfs/dbraw/zinc/88/36/18/351883618.db2.gz ILHIIKBXBHJLNE-UHFFFAOYSA-N 0 0 188.234 1.291 10 30 ADEERN COc1cc(N)cc(C#N)c1Cl 260245995 351884021 /nfs/dbraw/zinc/88/40/21/351884021.db2.gz YFYRMMRUJMJSMN-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN COc1cc(C#N)cc(O)c1F 260258307 351884138 /nfs/dbraw/zinc/88/41/38/351884138.db2.gz YUNPLJRMAKEXOC-UHFFFAOYSA-N 0 0 167.139 1.412 10 30 ADEERN COC(=O)c1cc(F)c(C#N)c(F)c1 260249334 351884195 /nfs/dbraw/zinc/88/41/95/351884195.db2.gz UCDIOXLVPGLHSW-UHFFFAOYSA-N 0 0 197.140 1.623 10 30 ADEERN N#Cc1ccc(O)c(N)c1Cl 260218255 351884293 /nfs/dbraw/zinc/88/42/93/351884293.db2.gz WQCNYLKPGYGUOA-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN CC(C)COc1cc(C#N)ncn1 260224131 351884333 /nfs/dbraw/zinc/88/43/33/351884333.db2.gz RKTKIXMMOROYCD-UHFFFAOYSA-N 0 0 177.207 1.383 10 30 ADEERN COc1c(N)ccc(F)c1C#N 260204069 351884376 /nfs/dbraw/zinc/88/43/76/351884376.db2.gz VSBUGIIVFYBHAW-UHFFFAOYSA-N 0 0 166.155 1.288 10 30 ADEERN CC(C)C(=O)N[C@H]1CC[C@H](C#N)C1 260312317 351884838 /nfs/dbraw/zinc/88/48/38/351884838.db2.gz ZFLZIYKNTUTPTC-IUCAKERBSA-N 0 0 180.251 1.451 10 30 ADEERN Cc1cc(F)c(CO)cc1C#N 260305418 351884772 /nfs/dbraw/zinc/88/47/72/351884772.db2.gz XLFTWQDVFRIQFT-UHFFFAOYSA-N 0 0 165.167 1.498 10 30 ADEERN Cc1cncc(F)c1C#N 260380996 351884888 /nfs/dbraw/zinc/88/48/88/351884888.db2.gz FRGCSVPJADYZLL-UHFFFAOYSA-N 0 0 136.129 1.401 10 30 ADEERN C[C@@H]1CCC[C@@H](C)C1(N)C#N 260376056 351884909 /nfs/dbraw/zinc/88/49/09/351884909.db2.gz CNGUEFFHHHELFE-HTQZYQBOSA-N 0 0 152.241 1.664 10 30 ADEERN N#Cc1cc(CO)cc(F)c1F 260301938 351884942 /nfs/dbraw/zinc/88/49/42/351884942.db2.gz XFLDXBRSARIFCJ-UHFFFAOYSA-N 0 0 169.130 1.329 10 30 ADEERN COC(=O)c1cc(C)c(O)c(C#N)c1 260326311 351884954 /nfs/dbraw/zinc/88/49/54/351884954.db2.gz YQADKFPHDNSVOI-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN C[C@H]1CCC[C@H](C)C1(N)C#N 260376059 351884980 /nfs/dbraw/zinc/88/49/80/351884980.db2.gz CNGUEFFHHHELFE-YUMQZZPRSA-N 0 0 152.241 1.664 10 30 ADEERN N#Cc1ccc(-n2cnnc2)cc1F 260358919 351884988 /nfs/dbraw/zinc/88/49/88/351884988.db2.gz MEJTWNMDOJXMQM-UHFFFAOYSA-N 0 0 188.165 1.278 10 30 ADEERN CC(C)C(=O)N[C@@H]1CC[C@@H](C#N)C1 260312332 351885011 /nfs/dbraw/zinc/88/50/11/351885011.db2.gz ZFLZIYKNTUTPTC-RKDXNWHRSA-N 0 0 180.251 1.451 10 30 ADEERN C[C@H]1CCC[C@@H](C)[C@]1(N)C#N 260376050 351885026 /nfs/dbraw/zinc/88/50/26/351885026.db2.gz CNGUEFFHHHELFE-AYMMMOKOSA-N 0 0 152.241 1.664 10 30 ADEERN Cc1nccc(C2(C#N)CCC2)n1 260385366 351885040 /nfs/dbraw/zinc/88/50/40/351885040.db2.gz JZSNHWZQDOBBTR-UHFFFAOYSA-N 0 0 173.219 1.730 10 30 ADEERN CC(C)C(=O)N[C@H]1CC[C@@H](C#N)C1 260312290 351885062 /nfs/dbraw/zinc/88/50/62/351885062.db2.gz ZFLZIYKNTUTPTC-BDAKNGLRSA-N 0 0 180.251 1.451 10 30 ADEERN Cc1cc(F)c(C#N)cc1CO 260316191 351885076 /nfs/dbraw/zinc/88/50/76/351885076.db2.gz YDCGDBDBGJOQKE-UHFFFAOYSA-N 0 0 165.167 1.498 10 30 ADEERN COc1nc(Cl)c(C#N)s1 260388050 351885082 /nfs/dbraw/zinc/88/50/82/351885082.db2.gz MAQBHFYHUGSRBA-UHFFFAOYSA-N 0 0 174.612 1.677 10 30 ADEERN N#C[C@@]1([C@H]2CCSC2)CCCCN1 260783487 351886329 /nfs/dbraw/zinc/88/63/29/351886329.db2.gz ZXVBNJMCTVTEEH-VHSXEESVSA-N 0 0 196.319 1.775 10 30 ADEERN N#C[C@@]1(CC2CC2)CCCN1 260426764 351885416 /nfs/dbraw/zinc/88/54/16/351885416.db2.gz CUKMSNUHEFWUEI-VIFPVBQESA-N 0 0 150.225 1.432 10 30 ADEERN CC[C@](N)(C#N)C1CCC1 260408953 351885447 /nfs/dbraw/zinc/88/54/47/351885447.db2.gz LGZQVPPQAIETJU-QMMMGPOBSA-N 0 0 138.214 1.418 10 30 ADEERN CC[C@@](N)(C#N)C1CCC1 260408950 351885465 /nfs/dbraw/zinc/88/54/65/351885465.db2.gz LGZQVPPQAIETJU-MRVPVSSYSA-N 0 0 138.214 1.418 10 30 ADEERN N#C[C@@H](N)c1cccc2c1OCC2 260455061 351885497 /nfs/dbraw/zinc/88/54/97/351885497.db2.gz NUUAYNRVFITXHV-SECBINFHSA-N 0 0 174.203 1.145 10 30 ADEERN N#C[C@]1(CC2CC2)CCCN1 260426763 351885512 /nfs/dbraw/zinc/88/55/12/351885512.db2.gz CUKMSNUHEFWUEI-SECBINFHSA-N 0 0 150.225 1.432 10 30 ADEERN N#C[C@H](N)c1cccc2c1OCC2 260455070 351885516 /nfs/dbraw/zinc/88/55/16/351885516.db2.gz NUUAYNRVFITXHV-VIFPVBQESA-N 0 0 174.203 1.145 10 30 ADEERN N#C[C@]1([C@@H]2CCSC2)CCCCN1 260783489 351885903 /nfs/dbraw/zinc/88/59/03/351885903.db2.gz ZXVBNJMCTVTEEH-ZJUUUORDSA-N 0 0 196.319 1.775 10 30 ADEERN N#C[C@]1([C@H]2CCSC2)CCCCN1 260783483 351885748 /nfs/dbraw/zinc/88/57/48/351885748.db2.gz ZXVBNJMCTVTEEH-UWVGGRQHSA-N 0 0 196.319 1.775 10 30 ADEERN N#C[C@]1(N)CCC[C@@H]2C[C@@H]21 260734500 351885757 /nfs/dbraw/zinc/88/57/57/351885757.db2.gz FDBDRTZRRHNPPD-GJMOJQLCSA-N 0 0 136.198 1.027 10 30 ADEERN CCC[C@@]1(C#N)CCCN1 260651223 351885766 /nfs/dbraw/zinc/88/57/66/351885766.db2.gz NDMIEXVWRUMQJJ-QMMMGPOBSA-N 0 0 138.214 1.432 10 30 ADEERN N#C[C@]1(N)CCC[C@H]2C[C@H]21 260734502 351885784 /nfs/dbraw/zinc/88/57/84/351885784.db2.gz FDBDRTZRRHNPPD-XLPZGREQSA-N 0 0 136.198 1.027 10 30 ADEERN N#C[C@]1([C@@H]2CCCOC2)CCCN1 260678509 351885787 /nfs/dbraw/zinc/88/57/87/351885787.db2.gz PNNAJLXEENVVBB-ZJUUUORDSA-N 0 0 180.251 1.059 10 30 ADEERN N#Cc1cccc([C@H]2COC(=O)N2)c1 260607404 351885823 /nfs/dbraw/zinc/88/58/23/351885823.db2.gz BPXFPTZOSXWGEI-SECBINFHSA-N 0 0 188.186 1.339 10 30 ADEERN N#C[C@@]1(CC(F)(F)F)CCCN1 260651704 351885836 /nfs/dbraw/zinc/88/58/36/351885836.db2.gz GYKBQMSYDLPBOG-LURJTMIESA-N 0 0 178.157 1.585 10 30 ADEERN N#C[C@@H]1CCCCCCN1 260614992 351885862 /nfs/dbraw/zinc/88/58/62/351885862.db2.gz RQOWEBHRYXVIJI-QMMMGPOBSA-N 0 0 138.214 1.432 10 30 ADEERN N#C[C@]1([C@H]2CCCOC2)CCCN1 260678506 351885895 /nfs/dbraw/zinc/88/58/95/351885895.db2.gz PNNAJLXEENVVBB-UWVGGRQHSA-N 0 0 180.251 1.059 10 30 ADEERN N#C[C@@]1(Cc2ccco2)CCCN1 260687180 351885929 /nfs/dbraw/zinc/88/59/29/351885929.db2.gz QLSNHMZYHJYNNF-JTQLQIEISA-N 0 0 176.219 1.468 10 30 ADEERN N#Cc1cc(N)cc(Cl)c1O 260754444 351885937 /nfs/dbraw/zinc/88/59/37/351885937.db2.gz MFTMEVACBFGGCN-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#C[C@@]1([C@H]2CCCOC2)CCCN1 260678507 351885957 /nfs/dbraw/zinc/88/59/57/351885957.db2.gz PNNAJLXEENVVBB-VHSXEESVSA-N 0 0 180.251 1.059 10 30 ADEERN COc1c(Cl)cc(N)cc1C#N 260781288 351885982 /nfs/dbraw/zinc/88/59/82/351885982.db2.gz PCMLTDOPYDUKBA-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN N#Cc1cc(N)c(F)c(Cl)c1 260611590 351885992 /nfs/dbraw/zinc/88/59/92/351885992.db2.gz OZLSBRWNNXKDQB-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#C[C@]1([C@@H]2CCOC2)CCCCN1 260783442 351886017 /nfs/dbraw/zinc/88/60/17/351886017.db2.gz ZXAGMNHRUGZYRH-ZJUUUORDSA-N 0 0 180.251 1.059 10 30 ADEERN N#C[C@@]1(CC(F)(F)F)CCCCN1 260665996 351886060 /nfs/dbraw/zinc/88/60/60/351886060.db2.gz HVLFFZQLSAQTOH-ZETCQYMHSA-N 0 0 192.184 1.975 10 30 ADEERN N#Cc1cccc([C@@H]2COC(=O)N2)c1 260607406 351886077 /nfs/dbraw/zinc/88/60/77/351886077.db2.gz BPXFPTZOSXWGEI-VIFPVBQESA-N 0 0 188.186 1.339 10 30 ADEERN CN(C)Cc1ncc(C#N)c(Cl)n1 260741166 351886099 /nfs/dbraw/zinc/88/60/99/351886099.db2.gz OVNGABZFUIHWMY-UHFFFAOYSA-N 0 0 196.641 1.063 10 30 ADEERN N#Cc1nccc(N)c1Br 260678318 351886115 /nfs/dbraw/zinc/88/61/15/351886115.db2.gz WYJVNOVZUUXQMC-UHFFFAOYSA-N 0 0 198.023 1.298 10 30 ADEERN N#C[C@H]1CCCCCCN1 260614989 351886118 /nfs/dbraw/zinc/88/61/18/351886118.db2.gz RQOWEBHRYXVIJI-MRVPVSSYSA-N 0 0 138.214 1.432 10 30 ADEERN N#C[C@@]1([C@H]2CCOC2)CCCCN1 260783440 351886157 /nfs/dbraw/zinc/88/61/57/351886157.db2.gz ZXAGMNHRUGZYRH-VHSXEESVSA-N 0 0 180.251 1.059 10 30 ADEERN COc1c(O)ccc(F)c1CC#N 260614923 351886181 /nfs/dbraw/zinc/88/61/81/351886181.db2.gz XODACNJFBXHZTR-UHFFFAOYSA-N 0 0 181.166 1.606 10 30 ADEERN N#C[C@]1(CC(F)(F)F)CCCCN1 260664599 351886204 /nfs/dbraw/zinc/88/62/04/351886204.db2.gz HVLFFZQLSAQTOH-SSDOTTSWSA-N 0 0 192.184 1.975 10 30 ADEERN N#C[C@@]1([C@@H]2CCSC2)CCCCN1 260783481 351886236 /nfs/dbraw/zinc/88/62/36/351886236.db2.gz ZXVBNJMCTVTEEH-NXEZZACHSA-N 0 0 196.319 1.775 10 30 ADEERN Cc1nc(Br)cc(C#N)n1 260657966 351886240 /nfs/dbraw/zinc/88/62/40/351886240.db2.gz FLRYWGNOSUETQD-UHFFFAOYSA-N 0 0 198.023 1.419 10 30 ADEERN COC(=O)c1cc(C)cc(C#N)c1O 260677325 351886248 /nfs/dbraw/zinc/88/62/48/351886248.db2.gz SWIGYLMHFZCYLJ-UHFFFAOYSA-N 0 0 191.186 1.359 10 30 ADEERN N#C[C@]1(CC(F)(F)F)CCCN1 260651711 351886252 /nfs/dbraw/zinc/88/62/52/351886252.db2.gz GYKBQMSYDLPBOG-ZCFIWIBFSA-N 0 0 178.157 1.585 10 30 ADEERN N#CC1(C2CC2)CCOCC1 260631042 351886258 /nfs/dbraw/zinc/88/62/58/351886258.db2.gz YROOEXYFOTTXOC-UHFFFAOYSA-N 0 0 151.209 1.717 10 30 ADEERN N#C[C@@]1([C@@H]2CCOC2)CCCCN1 260783438 351886273 /nfs/dbraw/zinc/88/62/73/351886273.db2.gz ZXAGMNHRUGZYRH-NXEZZACHSA-N 0 0 180.251 1.059 10 30 ADEERN Cc1nc(C)c([C@@H](N)C#N)s1 260617550 351886283 /nfs/dbraw/zinc/88/62/83/351886283.db2.gz XRTIVMBIYSLETQ-LURJTMIESA-N 0 0 167.237 1.283 10 30 ADEERN N#C[C@@]1([C@@H]2CCCOC2)CCCN1 260678504 351886302 /nfs/dbraw/zinc/88/63/02/351886302.db2.gz PNNAJLXEENVVBB-NXEZZACHSA-N 0 0 180.251 1.059 10 30 ADEERN N#C[C@]1(Cc2ccco2)CCCN1 260687183 351886312 /nfs/dbraw/zinc/88/63/12/351886312.db2.gz QLSNHMZYHJYNNF-SNVBAGLBSA-N 0 0 176.219 1.468 10 30 ADEERN COCC[C@]1(C#N)CCCCN1 260626414 351886316 /nfs/dbraw/zinc/88/63/16/351886316.db2.gz KWLNUXJJWZCMFU-VIFPVBQESA-N 0 0 168.240 1.059 10 30 ADEERN Cc1nc(C)c([C@H](N)C#N)s1 260617557 351886321 /nfs/dbraw/zinc/88/63/21/351886321.db2.gz XRTIVMBIYSLETQ-ZCFIWIBFSA-N 0 0 167.237 1.283 10 30 ADEERN N#C[C@]1([C@H]2CCOC2)CCCCN1 260783439 351886325 /nfs/dbraw/zinc/88/63/25/351886325.db2.gz ZXAGMNHRUGZYRH-UWVGGRQHSA-N 0 0 180.251 1.059 10 30 ADEERN COCC[C@@]1(C#N)CCCCN1 260626408 351886333 /nfs/dbraw/zinc/88/63/33/351886333.db2.gz KWLNUXJJWZCMFU-SECBINFHSA-N 0 0 168.240 1.059 10 30 ADEERN CCC[C@]1(C#N)CCCN1 260651222 351886336 /nfs/dbraw/zinc/88/63/36/351886336.db2.gz NDMIEXVWRUMQJJ-MRVPVSSYSA-N 0 0 138.214 1.432 10 30 ADEERN CC(C)(C#N)c1ncnc2c1CCC2 260764898 351886359 /nfs/dbraw/zinc/88/63/59/351886359.db2.gz NKPYZKHKZLHGHX-UHFFFAOYSA-N 0 0 187.246 1.766 10 30 ADEERN Cc1n[nH]cc1N[C@H](C)CC#N 260805129 351886573 /nfs/dbraw/zinc/88/65/73/351886573.db2.gz SIVDOLIRNOLVCK-ZCFIWIBFSA-N 0 0 164.212 1.432 10 30 ADEERN N#CC1(c2ncnc3c2CCC3)CC1 260819159 351886603 /nfs/dbraw/zinc/88/66/03/351886603.db2.gz SMCVCQULKPYARM-UHFFFAOYSA-N 0 0 185.230 1.520 10 30 ADEERN N#CC1(CCO)CCC1 260898950 351886708 /nfs/dbraw/zinc/88/67/08/351886708.db2.gz QQYPDOCHRSMNIB-UHFFFAOYSA-N 0 0 125.171 1.063 10 30 ADEERN N#C[C@@H]1Cc2cc(F)ccc21 260897006 351886763 /nfs/dbraw/zinc/88/67/63/351886763.db2.gz QKEOOAIHCHFCEY-ZETCQYMHSA-N 0 0 147.152 1.989 10 30 ADEERN N#C[C@H]1Cc2cc(F)ccc21 260897003 351886783 /nfs/dbraw/zinc/88/67/83/351886783.db2.gz QKEOOAIHCHFCEY-SSDOTTSWSA-N 0 0 147.152 1.989 10 30 ADEERN CC[C@@](N)(C#N)C(F)(F)F 260917726 351886874 /nfs/dbraw/zinc/88/68/74/351886874.db2.gz UNXCNORFVRYXOQ-SCSAIBSYSA-N 0 0 152.119 1.180 10 30 ADEERN CNc1cc(C)nc(C#N)c1 260908596 351886883 /nfs/dbraw/zinc/88/68/83/351886883.db2.gz SHCSLPKXSHYEOZ-UHFFFAOYSA-N 0 0 147.181 1.303 10 30 ADEERN CC[C@](N)(C#N)C(F)(F)F 260917724 351886921 /nfs/dbraw/zinc/88/69/21/351886921.db2.gz UNXCNORFVRYXOQ-BYPYZUCNSA-N 0 0 152.119 1.180 10 30 ADEERN N#CC1([C@H](O)C2CC2)CC1 260884579 351886983 /nfs/dbraw/zinc/88/69/83/351886983.db2.gz OFWYNCHGNWKAMU-SSDOTTSWSA-N 0 0 137.182 1.061 10 30 ADEERN N#CC1([C@@H](O)C2CC2)CC1 260884581 351886988 /nfs/dbraw/zinc/88/69/88/351886988.db2.gz OFWYNCHGNWKAMU-ZETCQYMHSA-N 0 0 137.182 1.061 10 30 ADEERN Cc1n[nH]cc1N[C@@H](C)CC#N 260805128 351887026 /nfs/dbraw/zinc/88/70/26/351887026.db2.gz SIVDOLIRNOLVCK-LURJTMIESA-N 0 0 164.212 1.432 10 30 ADEERN CC1(C)CC(N)(C#N)C1 260955938 351887233 /nfs/dbraw/zinc/88/72/33/351887233.db2.gz HRWWAVKFBMEDIF-UHFFFAOYSA-N 0 0 124.187 1.027 10 30 ADEERN CC(C)C[C@H](C)[C@H](N)C#N 260974910 351887241 /nfs/dbraw/zinc/88/72/41/351887241.db2.gz UPLLRFXZEUWXLX-JGVFFNPUSA-N 0 0 140.230 1.519 10 30 ADEERN N#C[C@@H]1COCCN1CC1CCC1 260952853 351887402 /nfs/dbraw/zinc/88/74/02/351887402.db2.gz HDEXGSZKHHWWEF-SNVBAGLBSA-N 0 0 180.251 1.011 10 30 ADEERN CC(C)C[C@@H](C)[C@@H](N)C#N 260974912 351887419 /nfs/dbraw/zinc/88/74/19/351887419.db2.gz UPLLRFXZEUWXLX-SFYZADRCSA-N 0 0 140.230 1.519 10 30 ADEERN N#C[C@H]1COCCN1CC1CCC1 260952850 351887492 /nfs/dbraw/zinc/88/74/92/351887492.db2.gz HDEXGSZKHHWWEF-JTQLQIEISA-N 0 0 180.251 1.011 10 30 ADEERN N#C[C@@]1(N)CCCC12CCC2 260980981 351887531 /nfs/dbraw/zinc/88/75/31/351887531.db2.gz WCILUXMPRBJYMI-VIFPVBQESA-N 0 0 150.225 1.562 10 30 ADEERN C[C@@H](CC#N)n1cc(C#N)cn1 260919278 351887538 /nfs/dbraw/zinc/88/75/38/351887538.db2.gz HSZSYZFRPMZWIU-ZETCQYMHSA-N 0 0 160.180 1.229 10 30 ADEERN N#C[C@]1(N)CCCC12CCOCC2 260953121 351887551 /nfs/dbraw/zinc/88/75/51/351887551.db2.gz POVXOXGOHUKYRQ-SNVBAGLBSA-N 0 0 180.251 1.188 10 30 ADEERN C[C@H](CC#N)n1cc(C#N)cn1 260919276 351887639 /nfs/dbraw/zinc/88/76/39/351887639.db2.gz HSZSYZFRPMZWIU-SSDOTTSWSA-N 0 0 160.180 1.229 10 30 ADEERN Cc1cc(F)c(N)cc1C#N 260983676 351887651 /nfs/dbraw/zinc/88/76/51/351887651.db2.gz NXUVPEBXBJMDAW-UHFFFAOYSA-N 0 0 150.156 1.588 10 30 ADEERN CC(C)C[C@H](C)[C@@H](N)C#N 260974913 351887721 /nfs/dbraw/zinc/88/77/21/351887721.db2.gz UPLLRFXZEUWXLX-YUMQZZPRSA-N 0 0 140.230 1.519 10 30 ADEERN Cc1cc(C#N)c(C)nc1C 260947261 351887786 /nfs/dbraw/zinc/88/77/86/351887786.db2.gz GETQHDFHHZDQMB-UHFFFAOYSA-N 0 0 146.193 1.879 10 30 ADEERN N#CC1(N)CC(c2ccccc2)C1 260971354 351887795 /nfs/dbraw/zinc/88/77/95/351887795.db2.gz KWZMHJMWXMHXLL-UHFFFAOYSA-N 0 0 172.231 1.785 10 30 ADEERN N#Cc1c(N)cc(Cl)cc1O 261046842 351888108 /nfs/dbraw/zinc/88/81/08/351888108.db2.gz DULOCNMQSXRFNJ-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#C[C@H]1CCC[C@@H]1N1CCC1 261017414 351888127 /nfs/dbraw/zinc/88/81/27/351888127.db2.gz ZQXWTEIVFALHPX-BDAKNGLRSA-N 0 0 150.225 1.384 10 30 ADEERN Cc1cnc(NCCC#N)nc1C 261023998 351888187 /nfs/dbraw/zinc/88/81/87/351888187.db2.gz ANHLDSHQLFLYCB-UHFFFAOYSA-N 0 0 176.223 1.419 10 30 ADEERN Cc1sccc1[C@H](N)C#N 261027048 351888191 /nfs/dbraw/zinc/88/81/91/351888191.db2.gz BHMOBGXQXWBOQP-SSDOTTSWSA-N 0 0 152.222 1.580 10 30 ADEERN Cc1ncc(C#N)c(OCC(C)C)n1 261018542 351888267 /nfs/dbraw/zinc/88/82/67/351888267.db2.gz ACWBCQUSJCIYEJ-UHFFFAOYSA-N 0 0 191.234 1.692 10 30 ADEERN N#C[C@H]1CCC[C@H]1N1CCC1 261017417 351888439 /nfs/dbraw/zinc/88/84/39/351888439.db2.gz ZQXWTEIVFALHPX-RKDXNWHRSA-N 0 0 150.225 1.384 10 30 ADEERN Cc1sccc1[C@@H](N)C#N 261027050 351888453 /nfs/dbraw/zinc/88/84/53/351888453.db2.gz BHMOBGXQXWBOQP-ZETCQYMHSA-N 0 0 152.222 1.580 10 30 ADEERN N#CC1(CS)CC1 261046714 351888499 /nfs/dbraw/zinc/88/84/99/351888499.db2.gz DSWKMRWPJFRGOC-UHFFFAOYSA-N 0 0 113.185 1.220 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1N1CCC1 261017416 351888525 /nfs/dbraw/zinc/88/85/25/351888525.db2.gz ZQXWTEIVFALHPX-IUCAKERBSA-N 0 0 150.225 1.384 10 30 ADEERN CC(C)(C#N)CCF 261126504 351888793 /nfs/dbraw/zinc/88/87/93/351888793.db2.gz KUVARPQERLDSDO-UHFFFAOYSA-N 0 0 115.151 1.896 10 30 ADEERN CO/N=C/c1ccc(O)cc1O 261110777 351888891 /nfs/dbraw/zinc/88/88/91/351888891.db2.gz HZFMLQJTQZKTIC-WEVVVXLNSA-N 0 0 167.164 1.078 10 30 ADEERN COC(=O)N[C@@H]1CC[C@@H](C#N)C1 261075835 351889027 /nfs/dbraw/zinc/88/90/27/351889027.db2.gz QPRBYMIFELGBMC-RNFRBKRXSA-N 0 0 168.196 1.035 10 30 ADEERN COC(=O)N[C@H]1CC[C@@H](C#N)C1 261075836 351889037 /nfs/dbraw/zinc/88/90/37/351889037.db2.gz QPRBYMIFELGBMC-RQJHMYQMSA-N 0 0 168.196 1.035 10 30 ADEERN COC(=O)N[C@H]1CC[C@H](C#N)C1 261075832 351889255 /nfs/dbraw/zinc/88/92/55/351889255.db2.gz QPRBYMIFELGBMC-BQBZGAKWSA-N 0 0 168.196 1.035 10 30 ADEERN Cc1cnc(NCCC#N)s1 261124615 351889258 /nfs/dbraw/zinc/88/92/58/351889258.db2.gz IEADUPMSKBWAGG-UHFFFAOYSA-N 0 0 167.237 1.777 10 30 ADEERN CCc1cc(NCC#N)nc(C)n1 261134873 351889520 /nfs/dbraw/zinc/88/95/20/351889520.db2.gz LYCXDAPTRZNZDD-UHFFFAOYSA-N 0 0 176.223 1.283 10 30 ADEERN N#CCNc1ccnc(C2CC2)n1 261158879 351889597 /nfs/dbraw/zinc/88/95/97/351889597.db2.gz VXMJCODCQLMOQA-UHFFFAOYSA-N 0 0 174.207 1.289 10 30 ADEERN CCc1cc(C#N)c(O)cc1OC 261143051 351889606 /nfs/dbraw/zinc/88/96/06/351889606.db2.gz PFLGFPIQMUTQCO-UHFFFAOYSA-N 0 0 177.203 1.835 10 30 ADEERN CC(C)c1nsc(NCC#N)n1 261145748 351889629 /nfs/dbraw/zinc/88/96/29/351889629.db2.gz PTAULKVCQJCZFI-UHFFFAOYSA-N 0 0 182.252 1.597 10 30 ADEERN N#C[C@H]1CNc2cccc(F)c2O1 261135089 351889718 /nfs/dbraw/zinc/88/97/18/351889718.db2.gz NGDIQKVNICFMOZ-LURJTMIESA-N 0 0 178.166 1.522 10 30 ADEERN COc1ccc(NCCC#N)nc1 261141294 351889779 /nfs/dbraw/zinc/88/97/79/351889779.db2.gz OHBYXUOUZQPPHY-UHFFFAOYSA-N 0 0 177.207 1.416 10 30 ADEERN N#CC1(CCO)CCCC1 261162734 351889790 /nfs/dbraw/zinc/88/97/90/351889790.db2.gz WOJLEJKMTKQRCL-UHFFFAOYSA-N 0 0 139.198 1.453 10 30 ADEERN CC(C)c1nccc(NCC#N)n1 261164880 351889796 /nfs/dbraw/zinc/88/97/96/351889796.db2.gz YEQQOUWBWYUSOD-UHFFFAOYSA-N 0 0 176.223 1.535 10 30 ADEERN N#CCNc1nc(C2CC2)ns1 261143501 351889805 /nfs/dbraw/zinc/88/98/05/351889805.db2.gz OYJYEKYFEJXBIQ-UHFFFAOYSA-N 0 0 180.236 1.351 10 30 ADEERN N#C[C@@H]1CNc2cccc(F)c2O1 261135093 351889833 /nfs/dbraw/zinc/88/98/33/351889833.db2.gz NGDIQKVNICFMOZ-ZCFIWIBFSA-N 0 0 178.166 1.522 10 30 ADEERN N#CC1(C2CCOCC2)CCOCC1 261202758 351890164 /nfs/dbraw/zinc/89/01/64/351890164.db2.gz AJOOZZPLABSUPA-UHFFFAOYSA-N 0 0 195.262 1.733 10 30 ADEERN CCc1nc([C@H](N)C#N)cs1 261242559 351890180 /nfs/dbraw/zinc/89/01/80/351890180.db2.gz BWVSNYVURFMNEL-RXMQYKEDSA-N 0 0 167.237 1.229 10 30 ADEERN Cc1cnccc1C1(C#N)CC1 261244816 351890210 /nfs/dbraw/zinc/89/02/10/351890210.db2.gz DADXTCHPLHDLQZ-UHFFFAOYSA-N 0 0 158.204 1.945 10 30 ADEERN CCc1nc([C@@H](N)C#N)cs1 261242561 351890229 /nfs/dbraw/zinc/89/02/29/351890229.db2.gz BWVSNYVURFMNEL-YFKPBYRVSA-N 0 0 167.237 1.229 10 30 ADEERN C[NH2+][C@H](C)c1nc(C#N)cs1 261253692 351890268 /nfs/dbraw/zinc/89/02/68/351890268.db2.gz AZMHWBQPOTWQKI-RXMQYKEDSA-N 0 0 167.237 1.295 10 30 ADEERN N#Cc1cc(N)c(Cl)c(F)c1 261169667 351890286 /nfs/dbraw/zinc/89/02/86/351890286.db2.gz YICXJRBXEXWLGJ-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN Cn1c(C#N)ccc1-c1cn[nH]c1 261176326 351890296 /nfs/dbraw/zinc/89/02/96/351890296.db2.gz CHWSHDIREIQBFM-UHFFFAOYSA-N 0 0 172.191 1.287 10 30 ADEERN N#Cc1ccc(CN2CCC2)s1 261263874 351890298 /nfs/dbraw/zinc/89/02/98/351890298.db2.gz GNISJVKGASMZBA-UHFFFAOYSA-N 0 0 178.260 1.825 10 30 ADEERN N#C[C@]1(CC(F)(F)F)CCOC1 261263139 351890315 /nfs/dbraw/zinc/89/03/15/351890315.db2.gz GIKXWQILYGRUDN-ZCFIWIBFSA-N 0 0 179.141 1.869 10 30 ADEERN N#C[C@@]1(CC(F)(F)F)CCOC1 261263137 351890330 /nfs/dbraw/zinc/89/03/30/351890330.db2.gz GIKXWQILYGRUDN-LURJTMIESA-N 0 0 179.141 1.869 10 30 ADEERN C[NH2+][C@@H](C)c1nc(C#N)cs1 261253693 351890351 /nfs/dbraw/zinc/89/03/51/351890351.db2.gz AZMHWBQPOTWQKI-YFKPBYRVSA-N 0 0 167.237 1.295 10 30 ADEERN N#Cc1cc(F)cc(N)c1Cl 261173835 351890368 /nfs/dbraw/zinc/89/03/68/351890368.db2.gz ZRGKGHSSSOQAFZ-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN N#Cc1cc(CN2CCC2)ccn1 261263450 351890377 /nfs/dbraw/zinc/89/03/77/351890377.db2.gz GJZLJRAOHBCTSM-UHFFFAOYSA-N 0 0 173.219 1.159 10 30 ADEERN N#CC1(c2ncccn2)CCCC1 261267068 351890391 /nfs/dbraw/zinc/89/03/91/351890391.db2.gz IAMMYVCUHAVCRH-UHFFFAOYSA-N 0 0 173.219 1.812 10 30 ADEERN N#Cc1nccn1C(F)(F)F 261207442 351890414 /nfs/dbraw/zinc/89/04/14/351890414.db2.gz FVNXTOFLQGIHSA-UHFFFAOYSA-N 0 0 161.086 1.231 10 30 ADEERN N#Cc1cncc(Cl)c1[N+](=O)[O-] 261234212 351890541 /nfs/dbraw/zinc/89/05/41/351890541.db2.gz VQKXLIPRGUFOED-UHFFFAOYSA-N 0 0 183.554 1.515 10 30 ADEERN N#Cc1cc(N)c(Cl)cn1 261208218 351890590 /nfs/dbraw/zinc/89/05/90/351890590.db2.gz GJWOCPRGKIJEKG-UHFFFAOYSA-N 0 0 153.572 1.189 10 30 ADEERN COCC(=O)c1ccccc1C#N 261327527 351890819 /nfs/dbraw/zinc/89/08/19/351890819.db2.gz RIYUBGPDALHCFQ-UHFFFAOYSA-N 0 0 175.187 1.387 10 30 ADEERN N#CC1(CC(F)F)CCOCC1 261290453 351890834 /nfs/dbraw/zinc/89/08/34/351890834.db2.gz LGCKBQSHPJNHIB-UHFFFAOYSA-N 0 0 175.178 1.962 10 30 ADEERN COCC(=O)c1cccc(C#N)c1 261331442 351890837 /nfs/dbraw/zinc/89/08/37/351890837.db2.gz VFANXNIECFVESA-UHFFFAOYSA-N 0 0 175.187 1.387 10 30 ADEERN N#CCc1cc(F)c(N)c(F)c1 261299157 351890851 /nfs/dbraw/zinc/89/08/51/351890851.db2.gz PVVPWZDWOLBXCK-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN N#CCc1cc(F)c(F)cc1N 261311614 351890856 /nfs/dbraw/zinc/89/08/56/351890856.db2.gz XCAXTRFTWNXKOA-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN CCCNc1ccncc1C#N 261329163 351890861 /nfs/dbraw/zinc/89/08/61/351890861.db2.gz SJMSWUTXHOLPMP-UHFFFAOYSA-N 0 0 161.208 1.775 10 30 ADEERN CC(C)c1nc([C@@H](N)C#N)cs1 261268889 351890874 /nfs/dbraw/zinc/89/08/74/351890874.db2.gz OAKMTZXWFWBPBE-LURJTMIESA-N 0 0 181.264 1.790 10 30 ADEERN C[C@@H](O)CC1(C#N)CCC1 261326493 351890880 /nfs/dbraw/zinc/89/08/80/351890880.db2.gz QBFRUHUUQSPIMZ-SSDOTTSWSA-N 0 0 139.198 1.451 10 30 ADEERN COCC1(CC#N)CCC1 261325373 351890889 /nfs/dbraw/zinc/89/08/89/351890889.db2.gz OUZJFVBNRDAWIR-UHFFFAOYSA-N 0 0 139.198 1.717 10 30 ADEERN CCOCC(C)(C)C#N 261322008 351890906 /nfs/dbraw/zinc/89/09/06/351890906.db2.gz JZZOAVOPIHJIDE-UHFFFAOYSA-N 0 0 127.187 1.573 10 30 ADEERN COC(=O)c1cc(C)c(C)cc1C#N 261297610 351890917 /nfs/dbraw/zinc/89/09/17/351890917.db2.gz PBEGMKDWDWVRNM-UHFFFAOYSA-N 0 0 189.214 1.962 10 30 ADEERN CCn1nc(C)c([C@@H](N)C#N)c1C 261325823 351890945 /nfs/dbraw/zinc/89/09/45/351890945.db2.gz PFJQDBWPXFGGAV-QMMMGPOBSA-N 0 0 178.239 1.043 10 30 ADEERN CC(C)n1ncc(CC#N)c1F 261325918 351890979 /nfs/dbraw/zinc/89/09/79/351890979.db2.gz PIONYOAQHPABJY-UHFFFAOYSA-N 0 0 167.187 1.669 10 30 ADEERN CC(C)O[C@@]1(C#N)CCCOC1 261330520 351890990 /nfs/dbraw/zinc/89/09/90/351890990.db2.gz TZDHMIIFONZPSI-SECBINFHSA-N 0 0 169.224 1.484 10 30 ADEERN CC(C)O[C@]1(C#N)CCCOC1 261330521 351890998 /nfs/dbraw/zinc/89/09/98/351890998.db2.gz TZDHMIIFONZPSI-VIFPVBQESA-N 0 0 169.224 1.484 10 30 ADEERN COc1ccc(C(C)(C)C#N)nc1 261319314 351891003 /nfs/dbraw/zinc/89/10/03/351891003.db2.gz GUORZCQQKOPFQB-UHFFFAOYSA-N 0 0 176.219 1.891 10 30 ADEERN CC(C)n1ncc(C#N)c1F 261326359 351891013 /nfs/dbraw/zinc/89/10/13/351891013.db2.gz PVWZVHVWMKDLFQ-UHFFFAOYSA-N 0 0 153.160 1.475 10 30 ADEERN N#C[C@]1(CC(F)F)CCCOC1 261295555 351891048 /nfs/dbraw/zinc/89/10/48/351891048.db2.gz NTHIHYWUARYIJO-MRVPVSSYSA-N 0 0 175.178 1.962 10 30 ADEERN CCn1nc(C)c([C@H](N)C#N)c1C 261325822 351891063 /nfs/dbraw/zinc/89/10/63/351891063.db2.gz PFJQDBWPXFGGAV-MRVPVSSYSA-N 0 0 178.239 1.043 10 30 ADEERN N#C[C@@]1(CC(F)F)CCCOC1 261295556 351891080 /nfs/dbraw/zinc/89/10/80/351891080.db2.gz NTHIHYWUARYIJO-QMMMGPOBSA-N 0 0 175.178 1.962 10 30 ADEERN CC(C)c1nc([C@H](N)C#N)cs1 261268890 351891084 /nfs/dbraw/zinc/89/10/84/351891084.db2.gz OAKMTZXWFWBPBE-ZCFIWIBFSA-N 0 0 181.264 1.790 10 30 ADEERN C[C@H](O)CC1(C#N)CCCC1 261314144 351891096 /nfs/dbraw/zinc/89/10/96/351891096.db2.gz AXRJAAQQPDRJAP-QMMMGPOBSA-N 0 0 153.225 1.841 10 30 ADEERN CC(C)OC1(C#N)CC1 261316688 351891119 /nfs/dbraw/zinc/89/11/19/351891119.db2.gz CQTWILUKKHFUQT-UHFFFAOYSA-N 0 0 125.171 1.468 10 30 ADEERN N#CC1(N2CCCC2)CSC1 261269742 351891133 /nfs/dbraw/zinc/89/11/33/351891133.db2.gz IYRLZIHTZAGNKZ-UHFFFAOYSA-N 0 0 168.265 1.091 10 30 ADEERN N#C[C@H](N)c1ccsc1Cl 261282016 351891151 /nfs/dbraw/zinc/89/11/51/351891151.db2.gz VOBUCKRHDYAGFQ-YFKPBYRVSA-N 0 0 172.640 1.925 10 30 ADEERN N#C[C@@H](N)c1ccsc1Cl 261282015 351891214 /nfs/dbraw/zinc/89/12/14/351891214.db2.gz VOBUCKRHDYAGFQ-RXMQYKEDSA-N 0 0 172.640 1.925 10 30 ADEERN N#Cc1ccc(N)c(C(F)(F)F)n1 261301216 351891223 /nfs/dbraw/zinc/89/12/23/351891223.db2.gz ZOBHNHYYBZTEKV-UHFFFAOYSA-N 0 0 187.124 1.554 10 30 ADEERN CC(C)OC1(C#N)CCC1 261323132 351891238 /nfs/dbraw/zinc/89/12/38/351891238.db2.gz LQBVKXWVYHQPBE-UHFFFAOYSA-N 0 0 139.198 1.858 10 30 ADEERN C[C@@]1(F)CCCN(CC#N)C1 261326718 351891274 /nfs/dbraw/zinc/89/12/74/351891274.db2.gz QJPXPPSZQGDRII-MRVPVSSYSA-N 0 0 156.204 1.334 10 30 ADEERN C[C@H](O)CC1(C#N)CCC1 261326494 351891291 /nfs/dbraw/zinc/89/12/91/351891291.db2.gz QBFRUHUUQSPIMZ-ZETCQYMHSA-N 0 0 139.198 1.451 10 30 ADEERN N#Cc1cc(C=O)cc(F)c1F 261322653 351891295 /nfs/dbraw/zinc/89/12/95/351891295.db2.gz KZGAMKRGVDBDBN-UHFFFAOYSA-N 0 0 167.114 1.649 10 30 ADEERN C[C@@H](O)CC1(C#N)CCCC1 261314143 351891333 /nfs/dbraw/zinc/89/13/33/351891333.db2.gz AXRJAAQQPDRJAP-MRVPVSSYSA-N 0 0 153.225 1.841 10 30 ADEERN Cc1cc(C#N)c(CO)cc1C 261332365 351891487 /nfs/dbraw/zinc/89/14/87/351891487.db2.gz WBUJBHCOCBNCGF-UHFFFAOYSA-N 0 0 161.204 1.667 10 30 ADEERN COC(=O)c1cc(C#N)c(C)cc1F 261334957 351891495 /nfs/dbraw/zinc/89/14/95/351891495.db2.gz ZMZASDHLOWSZQI-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN COc1cccnc1C(C)(C)C#N 261333934 351891505 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CC(C)(C)C1CC(NC(=O)CC#N)C1 336387822 352139260 /nfs/dbraw/zinc/13/92/60/352139260.db2.gz HJFMDZNYSMMXFA-UHFFFAOYSA-N 0 0 194.278 1.841 10 30 ADEERN C=CCNC(=O)N[C@]1(C)CCO[C@@H]1C 336390808 352139284 /nfs/dbraw/zinc/13/92/84/352139284.db2.gz FIBHQSXBTSJLAW-PSASIEDQSA-N 0 0 198.266 1.039 10 30 ADEERN C=CCNC(=O)N[C@@]1(C)CCO[C@H]1C 336390811 352139323 /nfs/dbraw/zinc/13/93/23/352139323.db2.gz FIBHQSXBTSJLAW-WPRPVWTQSA-N 0 0 198.266 1.039 10 30 ADEERN N#CCN1CCC[C@H]1C1CCOCC1 336376827 352139348 /nfs/dbraw/zinc/13/93/48/352139348.db2.gz BUMMJWPLTVMBHZ-NSHDSACASA-N 0 0 194.278 1.401 10 30 ADEERN N#CC1(NC(=O)C2=CCC2)CCCC1 336379759 352139417 /nfs/dbraw/zinc/13/94/17/352139417.db2.gz XYTBNFHDKZJAOW-UHFFFAOYSA-N 0 0 190.246 1.659 10 30 ADEERN N#CCN1CCC[C@@H]1C1CCOCC1 336376826 352139535 /nfs/dbraw/zinc/13/95/35/352139535.db2.gz BUMMJWPLTVMBHZ-LLVKDONJSA-N 0 0 194.278 1.401 10 30 ADEERN C=CCNC(=O)N[C@]1(C)CCO[C@H]1C 336390810 352139557 /nfs/dbraw/zinc/13/95/57/352139557.db2.gz 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1.863 10 30 ADEERN CCn1c(C)nnc1CS 575451087 352212365 /nfs/dbraw/zinc/21/23/65/352212365.db2.gz VSMOBHATTLNONI-UHFFFAOYSA-N 0 0 157.242 1.036 10 30 ADEERN S[C@@H]1CCc2ncccc2C1 575451103 352212387 /nfs/dbraw/zinc/21/23/87/352212387.db2.gz AYLOKBLUDJALEN-MRVPVSSYSA-N 0 0 165.261 1.869 10 30 ADEERN S[C@H]1CCc2ncccc2C1 575451104 352212695 /nfs/dbraw/zinc/21/26/95/352212695.db2.gz AYLOKBLUDJALEN-QMMMGPOBSA-N 0 0 165.261 1.869 10 30 ADEERN C#C[C@@H](O)c1ccc2c(c1)CCN2 575451255 352213369 /nfs/dbraw/zinc/21/33/69/352213369.db2.gz ZDJGEVJTPREECB-LLVKDONJSA-N 0 0 173.215 1.321 10 30 ADEERN Cn1cncc1C1=CC(=O)CCC1 575451230 352213412 /nfs/dbraw/zinc/21/34/12/352213412.db2.gz UIFVDIDMMJJFFD-UHFFFAOYSA-N 0 0 176.219 1.557 10 30 ADEERN C#CC1(Oc2ccnc(F)n2)CC1 575451189 352213551 /nfs/dbraw/zinc/21/35/51/352213551.db2.gz KUQWHCMHDPMQAE-UHFFFAOYSA-N 0 0 178.166 1.160 10 30 ADEERN N#C[C@@]1(Cc2ccns2)CCCN1 575451345 352213966 /nfs/dbraw/zinc/21/39/66/352213966.db2.gz HLCBRJHDGGXPBL-VIFPVBQESA-N 0 0 193.275 1.331 10 30 ADEERN N#C[C@]1(Cc2ccns2)CCCN1 575451344 352214032 /nfs/dbraw/zinc/21/40/32/352214032.db2.gz HLCBRJHDGGXPBL-SECBINFHSA-N 0 0 193.275 1.331 10 30 ADEERN C=C1CN(c2ncc(F)cc2N)C1 575451512 352214575 /nfs/dbraw/zinc/21/45/75/352214575.db2.gz JULOAUCXZNTYAC-UHFFFAOYSA-N 0 0 179.198 1.179 10 30 ADEERN C[C@@]1(CNCC#N)CC1(F)F 575451582 352214622 /nfs/dbraw/zinc/21/46/22/352214622.db2.gz ZUBVZPCGFKOGHG-LURJTMIESA-N 0 0 160.167 1.145 10 30 ADEERN N#C[C@H]1OC12CCC(F)(F)CC2 575451568 352214653 /nfs/dbraw/zinc/21/46/53/352214653.db2.gz PWLGMRHXZBGPQR-ZCFIWIBFSA-N 0 0 173.162 1.857 10 30 ADEERN N#C[C@@H]1OC12CCC(F)(F)CC2 575451565 352214656 /nfs/dbraw/zinc/21/46/56/352214656.db2.gz PWLGMRHXZBGPQR-LURJTMIESA-N 0 0 173.162 1.857 10 30 ADEERN C#CC1CCN(C(=O)[C@@H](C)S)CC1 575451505 352214736 /nfs/dbraw/zinc/21/47/36/352214736.db2.gz IBMULRMIEZVPQM-MRVPVSSYSA-N 0 0 197.303 1.177 10 30 ADEERN C#CCCC(=O)c1ccns1 575451553 352214767 /nfs/dbraw/zinc/21/47/67/352214767.db2.gz MZIDTNBHTKLPSB-UHFFFAOYSA-N 0 0 165.217 1.739 10 30 ADEERN C=C[C@H](NN)c1cocc1C 575451481 352214770 /nfs/dbraw/zinc/21/47/70/352214770.db2.gz DOVAGONEIYUMFJ-QMMMGPOBSA-N 0 0 152.197 1.278 10 30 ADEERN C=C[C@@H](NN)c1cocc1C 575451477 352214852 /nfs/dbraw/zinc/21/48/52/352214852.db2.gz DOVAGONEIYUMFJ-MRVPVSSYSA-N 0 0 152.197 1.278 10 30 ADEERN C#CC1CCN(C(=O)[C@H](C)S)CC1 575451507 352214911 /nfs/dbraw/zinc/21/49/11/352214911.db2.gz IBMULRMIEZVPQM-QMMMGPOBSA-N 0 0 197.303 1.177 10 30 ADEERN C[C@]1(CNCC#N)CC1(F)F 575451583 352214957 /nfs/dbraw/zinc/21/49/57/352214957.db2.gz ZUBVZPCGFKOGHG-ZCFIWIBFSA-N 0 0 160.167 1.145 10 30 ADEERN C=C[C@@H](C)n1cc(C=O)cn1 575451716 352215448 /nfs/dbraw/zinc/21/54/48/352215448.db2.gz BNLXOCPIXHCOKN-SSDOTTSWSA-N 0 0 150.181 1.443 10 30 ADEERN C/C=C/C(=O)c1csnn1 575451661 352215523 /nfs/dbraw/zinc/21/55/23/352215523.db2.gz YAPZXGWRHMFAOO-NSCUHMNNSA-N 0 0 154.194 1.297 10 30 ADEERN C=C[C@H](C)n1cc(C=O)cn1 575451717 352215567 /nfs/dbraw/zinc/21/55/67/352215567.db2.gz BNLXOCPIXHCOKN-ZETCQYMHSA-N 0 0 150.181 1.443 10 30 ADEERN C=C[C@@H](O)c1ccc(N)c(C)c1 575451867 352215979 /nfs/dbraw/zinc/21/59/79/352215979.db2.gz QASPMAMHRXJCCG-SNVBAGLBSA-N 0 0 163.220 1.797 10 30 ADEERN C=C[C@H](O)c1ccc(N)c(C)c1 575451866 352216069 /nfs/dbraw/zinc/21/60/69/352216069.db2.gz QASPMAMHRXJCCG-JTQLQIEISA-N 0 0 163.220 1.797 10 30 ADEERN C=C1CN(c2ccc(N)c(C)c2)C1 575451878 352216403 /nfs/dbraw/zinc/21/64/03/352216403.db2.gz RLAYGESWXJQVQT-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN C#CC(=O)C1CC(C)C1 575452099 352216883 /nfs/dbraw/zinc/21/68/83/352216883.db2.gz KGVJBNWUHFUCNY-UHFFFAOYSA-N 0 0 122.167 1.235 10 30 ADEERN C#CC(=O)C[C@@H]1CC1(F)F 575453123 352218702 /nfs/dbraw/zinc/21/87/02/352218702.db2.gz BILBJJJEESBPDG-RXMQYKEDSA-N 0 0 144.120 1.234 10 30 ADEERN C#CC(=O)C[C@H]1CC1(F)F 575453127 352218745 /nfs/dbraw/zinc/21/87/45/352218745.db2.gz BILBJJJEESBPDG-YFKPBYRVSA-N 0 0 144.120 1.234 10 30 ADEERN C/C=C/C(=O)[C@H]1CC[C@@H](C)O1 575453318 352219228 /nfs/dbraw/zinc/21/92/28/352219228.db2.gz FDLBJRNYQWJNEI-QOQPHZPJSA-N 0 0 154.209 1.699 10 30 ADEERN C/C=C/C(=O)[C@@H]1CC[C@@H](C)O1 575453314 352219251 /nfs/dbraw/zinc/21/92/51/352219251.db2.gz FDLBJRNYQWJNEI-AOPRFVCJSA-N 0 0 154.209 1.699 10 30 ADEERN C=C[C@H](C)O[C@H]1CCC(=O)C1 575453363 352219254 /nfs/dbraw/zinc/21/92/54/352219254.db2.gz CMVLAEUZUSOPKT-CBAPKCEASA-N 0 0 154.209 1.699 10 30 ADEERN C/C=C/C(=O)[C@@H]1CC[C@H](C)O1 575453306 352219458 /nfs/dbraw/zinc/21/94/58/352219458.db2.gz FDLBJRNYQWJNEI-AHRVOVDLSA-N 0 0 154.209 1.699 10 30 ADEERN Cc1nnc(CCCS)o1 575453274 352219524 /nfs/dbraw/zinc/21/95/24/352219524.db2.gz IVANPYNXTQSGHO-UHFFFAOYSA-N 0 0 158.226 1.240 10 30 ADEERN C=C[C@H](C)O[C@@H]1CCC(=O)C1 575453365 352219592 /nfs/dbraw/zinc/21/95/92/352219592.db2.gz CMVLAEUZUSOPKT-IONNQARKSA-N 0 0 154.209 1.699 10 30 ADEERN C=C[C@@H](C)O[C@@H]1CCC(=O)C1 575453366 352219819 /nfs/dbraw/zinc/21/98/19/352219819.db2.gz CMVLAEUZUSOPKT-VXNVDRBHSA-N 0 0 154.209 1.699 10 30 ADEERN C/C=C/C(=O)[C@H]1CC[C@H](C)O1 575453316 352219838 /nfs/dbraw/zinc/21/98/38/352219838.db2.gz FDLBJRNYQWJNEI-NBUMFNHOSA-N 0 0 154.209 1.699 10 30 ADEERN C=C[C@@H](C)O[C@H]1CCC(=O)C1 575453362 352219971 /nfs/dbraw/zinc/21/99/71/352219971.db2.gz CMVLAEUZUSOPKT-APPZFPTMSA-N 0 0 154.209 1.699 10 30 ADEERN Cc1cn(C)nc1N=[N+]=[N-] 575453564 352221173 /nfs/dbraw/zinc/22/11/73/352221173.db2.gz FHGFMBCWFHKATQ-UHFFFAOYSA-N 0 0 137.146 1.670 10 30 ADEERN Cc1cc(C(=O)/C=C/Cl)no1 575453573 352221191 /nfs/dbraw/zinc/22/11/91/352221191.db2.gz PMDVXNZNYRETOB-NSCUHMNNSA-N 0 0 171.583 1.918 10 30 ADEERN C#Cc1cccc(N)c1Cl 575453644 352221396 /nfs/dbraw/zinc/22/13/96/352221396.db2.gz JLSINVDCBZUMEE-UHFFFAOYSA-N 0 0 151.596 1.904 10 30 ADEERN CN(C)/C=C1/CCC2(CC2)C1=O 575453807 352221803 /nfs/dbraw/zinc/22/18/03/352221803.db2.gz HZEVKHVONBBMGQ-FPLPWBNLSA-N 0 0 165.236 1.575 10 30 ADEERN C=C1CCCN(C(=O)CS)C1 575453924 352222461 /nfs/dbraw/zinc/22/24/61/352222461.db2.gz OWWBZKJAAJDQIK-UHFFFAOYSA-N 0 0 171.265 1.095 10 30 ADEERN C=C[C@H](O)c1ccc2c(c1)NCC2 575453949 352222652 /nfs/dbraw/zinc/22/26/52/352222652.db2.gz JACKKALUIYWCGT-NSHDSACASA-N 0 0 175.231 1.874 10 30 ADEERN C=C[C@@H](O)c1ccc2c(c1)NCC2 575453945 352222857 /nfs/dbraw/zinc/22/28/57/352222857.db2.gz JACKKALUIYWCGT-LLVKDONJSA-N 0 0 175.231 1.874 10 30 ADEERN C=C1CN(C(=O)NC2CCCC2)C1 575453881 352222905 /nfs/dbraw/zinc/22/29/05/352222905.db2.gz KLMOAIGJMOVYGJ-UHFFFAOYSA-N 0 0 180.251 1.510 10 30 ADEERN C#CCC(=O)N[C@]12CCCC[C@H]1C2 575454115 352223480 /nfs/dbraw/zinc/22/34/80/352223480.db2.gz LRFRTNJPJWMNCB-ONGXEEELSA-N 0 0 177.247 1.459 10 30 ADEERN COCC#CCC(=O)C1CC1 575454604 352225488 /nfs/dbraw/zinc/22/54/88/352225488.db2.gz ZINQUNCCKFJVNF-UHFFFAOYSA-N 0 0 152.193 1.005 10 30 ADEERN O=C(/C=C/Cl)c1ccon1 575454129 352223544 /nfs/dbraw/zinc/22/35/44/352223544.db2.gz XTXRHIVCQIQZHT-HNQUOIGGSA-N 0 0 157.556 1.610 10 30 ADEERN C#CCC(=O)N[C@@]12CCCC[C@@H]1C2 575454112 352223669 /nfs/dbraw/zinc/22/36/69/352223669.db2.gz LRFRTNJPJWMNCB-MWLCHTKSSA-N 0 0 177.247 1.459 10 30 ADEERN C[C@@H](CF)Nc1cnccc1C#N 575454228 352224028 /nfs/dbraw/zinc/22/40/28/352224028.db2.gz OUOJVNPNCPPJFH-ZETCQYMHSA-N 0 0 179.198 1.723 10 30 ADEERN C[C@H](CF)Nc1cnccc1C#N 575454211 352224029 /nfs/dbraw/zinc/22/40/29/352224029.db2.gz OUOJVNPNCPPJFH-SSDOTTSWSA-N 0 0 179.198 1.723 10 30 ADEERN CC#CC[C@H](O)c1ccc(N)cn1 575454324 352224040 /nfs/dbraw/zinc/22/40/40/352224040.db2.gz PXIACYQKVCCIGC-JTQLQIEISA-N 0 0 176.219 1.111 10 30 ADEERN CC#CC[C@@H](O)c1ccc(N)cn1 575454335 352224058 /nfs/dbraw/zinc/22/40/58/352224058.db2.gz PXIACYQKVCCIGC-SNVBAGLBSA-N 0 0 176.219 1.111 10 30 ADEERN C#C[C@@H](C)Oc1cncc(F)n1 575454420 352224850 /nfs/dbraw/zinc/22/48/50/352224850.db2.gz RQXWSQTVGIOMOZ-ZCFIWIBFSA-N 0 0 166.155 1.016 10 30 ADEERN C#C[C@H](C)Oc1cncc(F)n1 575454390 352224880 /nfs/dbraw/zinc/22/48/80/352224880.db2.gz RQXWSQTVGIOMOZ-LURJTMIESA-N 0 0 166.155 1.016 10 30 ADEERN CC#CC[C@H](O)c1nc(C)c(C)[nH]1 575454628 352225330 /nfs/dbraw/zinc/22/53/30/352225330.db2.gz VEORVIJGKSHHGE-VIFPVBQESA-N 0 0 178.235 1.473 10 30 ADEERN CC#CC[C@@H](O)c1nc(C)c(C)[nH]1 575454622 352225393 /nfs/dbraw/zinc/22/53/93/352225393.db2.gz VEORVIJGKSHHGE-SECBINFHSA-N 0 0 178.235 1.473 10 30 ADEERN C=C1CN(c2ncc(Cl)cc2N)C1 575454647 352225480 /nfs/dbraw/zinc/22/54/80/352225480.db2.gz OFUBUGGWGCEPPO-UHFFFAOYSA-N 0 0 195.653 1.693 10 30 ADEERN N#Cc1ccc(C2(Cl)CC2)nc1N 575454745 352225523 /nfs/dbraw/zinc/22/55/23/352225523.db2.gz XQUZUEWHEFRPBS-UHFFFAOYSA-N 0 0 193.637 1.763 10 30 ADEERN C=C1CCN(c2ccc(C=O)o2)C1 575454581 352225568 /nfs/dbraw/zinc/22/55/68/352225568.db2.gz YRHQKGPGNKFGAV-UHFFFAOYSA-N 0 0 177.203 1.858 10 30 ADEERN CC(Cl)=CC(=O)c1nc[nH]n1 575455513 352226149 /nfs/dbraw/zinc/22/61/49/352226149.db2.gz IHHIMONXKQRZSX-UHFFFAOYSA-N 0 0 171.587 1.130 10 30 ADEERN C=C[C@@H](O)c1c(C)n[nH]c1C 575454848 352226152 /nfs/dbraw/zinc/22/61/52/352226152.db2.gz YMHDVEXIMXNEFZ-SSDOTTSWSA-N 0 0 152.197 1.246 10 30 ADEERN CCC[C@@H]1COC[C@H]1C=O 575455503 352226236 /nfs/dbraw/zinc/22/62/36/352226236.db2.gz HZPHSMGUDRZPSN-HTQZYQBOSA-N 0 0 142.198 1.248 10 30 ADEERN CCC[C@H]1COC[C@@H]1C=O 575455507 352226249 /nfs/dbraw/zinc/22/62/49/352226249.db2.gz HZPHSMGUDRZPSN-YUMQZZPRSA-N 0 0 142.198 1.248 10 30 ADEERN C=C[C@H](O)c1c(C)n[nH]c1C 575454850 352226319 /nfs/dbraw/zinc/22/63/19/352226319.db2.gz YMHDVEXIMXNEFZ-ZETCQYMHSA-N 0 0 152.197 1.246 10 30 ADEERN CCC[C@@H]1COC[C@@H]1C=O 575455505 352226322 /nfs/dbraw/zinc/22/63/22/352226322.db2.gz HZPHSMGUDRZPSN-SFYZADRCSA-N 0 0 142.198 1.248 10 30 ADEERN C/C=C/C(=O)C[C@@H]1CCCO1 575455414 352226324 /nfs/dbraw/zinc/22/63/24/352226324.db2.gz AITNFNPOYGTCKD-LXOKAJLYSA-N 0 0 154.209 1.701 10 30 ADEERN C=CC(=O)c1ccc(C)[nH]1 575455512 352226347 /nfs/dbraw/zinc/22/63/47/352226347.db2.gz MCCJWYCSGTVHAO-UHFFFAOYSA-N 0 0 135.166 1.692 10 30 ADEERN CCC[C@H]1COC[C@H]1C=O 575455504 352226398 /nfs/dbraw/zinc/22/63/98/352226398.db2.gz HZPHSMGUDRZPSN-JGVFFNPUSA-N 0 0 142.198 1.248 10 30 ADEERN C/C=C/C(=O)C[C@H]1CCCO1 575455413 352226427 /nfs/dbraw/zinc/22/64/27/352226427.db2.gz AITNFNPOYGTCKD-HDMKULJXSA-N 0 0 154.209 1.701 10 30 ADEERN O=C(/C=C/Cl)c1cccnn1 575454838 352226429 /nfs/dbraw/zinc/22/64/29/352226429.db2.gz YGBQDGXJJGEPDQ-ONEGZZNKSA-N 0 0 168.583 1.412 10 30 ADEERN C=C1CC[N@@H+]([C@@H]2CC[C@@H]2C(=O)[O-])C1 575455629 352226655 /nfs/dbraw/zinc/22/66/55/352226655.db2.gz PGFLHVUKLFDHGR-DTWKUNHWSA-N 0 0 181.235 1.112 10 30 ADEERN C=C1CC[N@@H+]([C@H]2CC[C@@H]2C(=O)[O-])C1 575455630 352226773 /nfs/dbraw/zinc/22/67/73/352226773.db2.gz PGFLHVUKLFDHGR-IUCAKERBSA-N 0 0 181.235 1.112 10 30 ADEERN C=C1CC[N@@H+]([C@@H]2CC[C@H]2C(=O)[O-])C1 575455631 352226867 /nfs/dbraw/zinc/22/68/67/352226867.db2.gz PGFLHVUKLFDHGR-RKDXNWHRSA-N 0 0 181.235 1.112 10 30 ADEERN C=C1CC[N@@H+]([C@H]2CC[C@H]2C(=O)[O-])C1 575455628 352226956 /nfs/dbraw/zinc/22/69/56/352226956.db2.gz PGFLHVUKLFDHGR-BDAKNGLRSA-N 0 0 181.235 1.112 10 30 ADEERN COCC#CCC1=CC(=O)CC1 575455570 352227219 /nfs/dbraw/zinc/22/72/19/352227219.db2.gz ROJMCKCDPSHKSJ-UHFFFAOYSA-N 0 0 164.204 1.316 10 30 ADEERN N#C[C@]1(C[C@H]2CC2(F)F)CCCN1 575455840 352227729 /nfs/dbraw/zinc/22/77/29/352227729.db2.gz LOMPQZYSSKMBJR-JGVFFNPUSA-N 0 0 186.205 1.677 10 30 ADEERN C#CC(=O)Nc1ccc(N)cc1C 575455925 352227410 /nfs/dbraw/zinc/22/74/10/352227410.db2.gz OMXVOLGKNIZSGY-UHFFFAOYSA-N 0 0 174.203 1.149 10 30 ADEERN C/C=C/C(=O)C1(OC)CCC1 575455823 352227515 /nfs/dbraw/zinc/22/75/15/352227515.db2.gz FBCLPXHPZHQHBV-HWKANZROSA-N 0 0 154.209 1.701 10 30 ADEERN N#C[C@@]1(C[C@@H]2CC2(F)F)CCCN1 575455841 352227536 /nfs/dbraw/zinc/22/75/36/352227536.db2.gz LOMPQZYSSKMBJR-SFYZADRCSA-N 0 0 186.205 1.677 10 30 ADEERN N#C[C@@]1(C[C@H]2CC2(F)F)CCCN1 575455842 352227588 /nfs/dbraw/zinc/22/75/88/352227588.db2.gz LOMPQZYSSKMBJR-YUMQZZPRSA-N 0 0 186.205 1.677 10 30 ADEERN N#C[C@]1(C[C@@H]2CC2(F)F)CCCN1 575455839 352227819 /nfs/dbraw/zinc/22/78/19/352227819.db2.gz LOMPQZYSSKMBJR-HTQZYQBOSA-N 0 0 186.205 1.677 10 30 ADEERN 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575457756 352234178 /nfs/dbraw/zinc/23/41/78/352234178.db2.gz XHOWZIYKGDUSJT-MRVPVSSYSA-N 0 0 164.204 1.005 10 30 ADEERN C#CCNc1cc(C)cc(O)c1 575457948 352234624 /nfs/dbraw/zinc/23/46/24/352234624.db2.gz NOCLYITYKAQTNU-UHFFFAOYSA-N 0 0 161.204 1.746 10 30 ADEERN COCC#CC[C@@H]1CCCC1=O 575457933 352234749 /nfs/dbraw/zinc/23/47/49/352234749.db2.gz OHOGIMUZLAFWEI-SECBINFHSA-N 0 0 166.220 1.396 10 30 ADEERN C=C(C)C(=O)c1ccnnc1C 575457936 352234861 /nfs/dbraw/zinc/23/48/61/352234861.db2.gz ONFIQFBKJSYCTH-UHFFFAOYSA-N 0 0 162.192 1.544 10 30 ADEERN COCC#CC[C@H]1CCCC1=O 575457934 352234982 /nfs/dbraw/zinc/23/49/82/352234982.db2.gz OHOGIMUZLAFWEI-VIFPVBQESA-N 0 0 166.220 1.396 10 30 ADEERN C#CCNc1cnsc1 575458219 352235388 /nfs/dbraw/zinc/23/53/88/352235388.db2.gz GEQFKLZUSRYZCP-UHFFFAOYSA-N 0 0 138.195 1.188 10 30 ADEERN CCc1cc(C#N)c(F)nc1C 575458218 352235472 /nfs/dbraw/zinc/23/54/72/352235472.db2.gz GBEQYEQRCMICIO-UHFFFAOYSA-N 0 0 164.183 1.963 10 30 ADEERN O=C1C=C(Cc2ccns2)CC1 575458152 352235488 /nfs/dbraw/zinc/23/54/88/352235488.db2.gz SGAZPSZFSGMFID-UHFFFAOYSA-N 0 0 179.244 1.975 10 30 ADEERN C=C1CN(c2ncc(N)s2)C1 575458081 352235627 /nfs/dbraw/zinc/23/56/27/352235627.db2.gz DARZULMGEUWAGO-UHFFFAOYSA-N 0 0 167.237 1.102 10 30 ADEERN C#CC1(Oc2cc(Cl)ncn2)CC1 575458384 352236286 /nfs/dbraw/zinc/23/62/86/352236286.db2.gz TYAVLFXRYVKLBK-UHFFFAOYSA-N 0 0 194.621 1.675 10 30 ADEERN C#CCC(=O)C1CC(OC)C1 575458500 352237092 /nfs/dbraw/zinc/23/70/92/352237092.db2.gz WKCRQTCWSKZSOX-UHFFFAOYSA-N 0 0 152.193 1.004 10 30 ADEERN CC(C)(C)n1cc([C@@H](N)C#N)cn1 575458616 352237556 /nfs/dbraw/zinc/23/75/56/352237556.db2.gz AGPKVGVDSGBNJJ-QMMMGPOBSA-N 0 0 178.239 1.161 10 30 ADEERN CC(C)(C)n1cc([C@H](N)C#N)cn1 575458615 352237598 /nfs/dbraw/zinc/23/75/98/352237598.db2.gz AGPKVGVDSGBNJJ-MRVPVSSYSA-N 0 0 178.239 1.161 10 30 ADEERN C#Cc1cc(C2CC2)nc(=S)[nH]1 575458667 352237660 /nfs/dbraw/zinc/23/76/60/352237660.db2.gz FXIUSWHZJWOPKZ-UHFFFAOYSA-N 0 0 176.244 1.624 10 30 ADEERN 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10 30 ADEERN CC1CC(CNC(=O)CS)C1 575464184 352257740 /nfs/dbraw/zinc/25/77/40/352257740.db2.gz BQUFLSYPRIKDLK-UHFFFAOYSA-N 0 0 173.281 1.079 10 30 ADEERN C#CC1(Oc2ccnc(Cl)n2)CC1 575464412 352258783 /nfs/dbraw/zinc/25/87/83/352258783.db2.gz QBDJCCCAAYPFSN-UHFFFAOYSA-N 0 0 194.621 1.675 10 30 ADEERN CCc1nnc(CS)s1 575464512 352259063 /nfs/dbraw/zinc/25/90/63/352259063.db2.gz ABPZSNQFNSHNRA-UHFFFAOYSA-N 0 0 160.267 1.530 10 30 ADEERN CC(F)(F)CNC1=CC(=O)CC1 575464632 352259389 /nfs/dbraw/zinc/25/93/89/352259389.db2.gz KPDJBLRTAKCDOK-UHFFFAOYSA-N 0 0 175.178 1.478 10 30 ADEERN C#CCC(=O)N[C@H]1CCC(F)(F)C1 575464549 352259422 /nfs/dbraw/zinc/25/94/22/352259422.db2.gz CVECFJYEDACUFB-ZETCQYMHSA-N 0 0 187.189 1.314 10 30 ADEERN CC(=O)/C=C1/COC[C@H]1C 575464735 352260056 /nfs/dbraw/zinc/26/00/56/352260056.db2.gz ZVWXNWBGYXKMPO-JJCRLEFJSA-N 0 0 140.182 1.168 10 30 ADEERN CC(=O)/C=C1\COC[C@H]1C 575464736 352260228 /nfs/dbraw/zinc/26/02/28/352260228.db2.gz ZVWXNWBGYXKMPO-LHZIMZGKSA-N 0 0 140.182 1.168 10 30 ADEERN CC(=O)/C=C1\COC[C@@H]1C 575464734 352260348 /nfs/dbraw/zinc/26/03/48/352260348.db2.gz ZVWXNWBGYXKMPO-IMVZXEPYSA-N 0 0 140.182 1.168 10 30 ADEERN CC(=O)/C=C1/COC[C@@H]1C 575464733 352260371 /nfs/dbraw/zinc/26/03/71/352260371.db2.gz ZVWXNWBGYXKMPO-GNEVJZIGSA-N 0 0 140.182 1.168 10 30 ADEERN C=C(Cl)CC(=O)C(F)F 575464952 352260917 /nfs/dbraw/zinc/26/09/17/352260917.db2.gz PFIWMHFYSZWLOQ-UHFFFAOYSA-N 0 0 154.543 1.963 10 30 ADEERN CN[C@@]1(C#N)CCCSCC1 575465106 352261496 /nfs/dbraw/zinc/26/14/96/352261496.db2.gz RVAHWIWEPZAOPU-QMMMGPOBSA-N 0 0 170.281 1.385 10 30 ADEERN CSCC(=O)C=CCl 575465178 352261540 /nfs/dbraw/zinc/26/15/40/352261540.db2.gz FPZQZVGORUMERA-NSCUHMNNSA-N 0 0 150.630 1.671 10 30 ADEERN CN[C@]1(C#N)CCCSCC1 575465105 352261652 /nfs/dbraw/zinc/26/16/52/352261652.db2.gz RVAHWIWEPZAOPU-MRVPVSSYSA-N 0 0 170.281 1.385 10 30 ADEERN N#Cc1nc(-c2ccns2)oc1N 575465468 352262947 /nfs/dbraw/zinc/26/29/47/352262947.db2.gz GUSWVKFZBAVGER-UHFFFAOYSA-N 0 0 192.203 1.252 10 30 ADEERN O=C(C1=COCC1)c1ccns1 575465435 352262976 /nfs/dbraw/zinc/26/29/76/352262976.db2.gz NLCQFNCMTAAZGE-UHFFFAOYSA-N 0 0 181.216 1.630 10 30 ADEERN C[C@@]1(Cc2cccs2)O[C@@H]1C#N 575465544 352263672 /nfs/dbraw/zinc/26/36/72/352263672.db2.gz OEQMQKWRXNRBCQ-BDAKNGLRSA-N 0 0 179.244 1.972 10 30 ADEERN C[C@]1(Cc2cccs2)O[C@@H]1C#N 575465547 352263773 /nfs/dbraw/zinc/26/37/73/352263773.db2.gz OEQMQKWRXNRBCQ-RKDXNWHRSA-N 0 0 179.244 1.972 10 30 ADEERN C[C@@]1(Cc2cccs2)O[C@H]1C#N 575465546 352263937 /nfs/dbraw/zinc/26/39/37/352263937.db2.gz OEQMQKWRXNRBCQ-IUCAKERBSA-N 0 0 179.244 1.972 10 30 ADEERN C[C@]1(Cc2cccs2)O[C@H]1C#N 575465545 352263974 /nfs/dbraw/zinc/26/39/74/352263974.db2.gz OEQMQKWRXNRBCQ-DTWKUNHWSA-N 0 0 179.244 1.972 10 30 ADEERN CC#C[C@@H](O)c1c(C)n[nH]c1C 575465958 352265070 /nfs/dbraw/zinc/26/50/70/352265070.db2.gz NRFQABVLKHSIGA-MRVPVSSYSA-N 0 0 164.208 1.083 10 30 ADEERN CC#C[C@H](O)c1c(C)n[nH]c1C 575465963 352265297 /nfs/dbraw/zinc/26/52/97/352265297.db2.gz NRFQABVLKHSIGA-QMMMGPOBSA-N 0 0 164.208 1.083 10 30 ADEERN C/C=C/C(=O)C(C)(C)F 575465905 352265377 /nfs/dbraw/zinc/26/53/77/352265377.db2.gz CNHOPMONADUXMN-SNAWJCMRSA-N 0 0 130.162 1.880 10 30 ADEERN C=C[C@@H](C)Nc1cc[nH]c(=O)c1N 575466014 352265741 /nfs/dbraw/zinc/26/57/41/352265741.db2.gz UMOFJJBBOPVCIM-ZCFIWIBFSA-N 0 0 179.223 1.356 10 30 ADEERN C=C[C@H](C)Nc1cc[nH]c(=O)c1N 575466013 352266003 /nfs/dbraw/zinc/26/60/03/352266003.db2.gz UMOFJJBBOPVCIM-LURJTMIESA-N 0 0 179.223 1.356 10 30 ADEERN CC1(C)C[C@@]1(C=O)CCF 575466082 352266007 /nfs/dbraw/zinc/26/60/07/352266007.db2.gz FVOLWRPULAGJTN-MRVPVSSYSA-N 0 0 144.189 1.961 10 30 ADEERN O=C(/C=C/Cl)c1cnccn1 575466127 352266075 /nfs/dbraw/zinc/26/60/75/352266075.db2.gz RRBUSWAHCAHDSO-OWOJBTEDSA-N 0 0 168.583 1.412 10 30 ADEERN CC1(C)C[C@]1(C=O)CCF 575466083 352266253 /nfs/dbraw/zinc/26/62/53/352266253.db2.gz FVOLWRPULAGJTN-QMMMGPOBSA-N 0 0 144.189 1.961 10 30 ADEERN C=C(Cl)Cn1cc(N)c(C)cc1=O 575466214 352266529 /nfs/dbraw/zinc/26/65/29/352266529.db2.gz VHOIYFUGHJRGCK-UHFFFAOYSA-N 0 0 198.653 1.491 10 30 ADEERN F[C@H]1CCN(C/C=C/CS)C1 575466359 352266747 /nfs/dbraw/zinc/26/67/47/352266747.db2.gz ADAOPNZYPJWQEB-CMLYIYFCSA-N 0 0 175.272 1.516 10 30 ADEERN F[C@@H]1CCN(C/C=C/CS)C1 575466360 352267008 /nfs/dbraw/zinc/26/70/08/352267008.db2.gz ADAOPNZYPJWQEB-FHKCNRDCSA-N 0 0 175.272 1.516 10 30 ADEERN C=C(C)[C@H](NN)C1CC(C)C1 575466659 352267383 /nfs/dbraw/zinc/26/73/83/352267383.db2.gz XQBOIZOBRYEHFO-HACHORDNSA-N 0 0 154.257 1.441 10 30 ADEERN C[C@H](CF)Nc1ccc(C#N)nc1 575466452 352267509 /nfs/dbraw/zinc/26/75/09/352267509.db2.gz NLSGXLCGMPTGHP-SSDOTTSWSA-N 0 0 179.198 1.723 10 30 ADEERN C=CC(=O)C[C@H]1CC1(F)F 575466625 352267572 /nfs/dbraw/zinc/26/75/72/352267572.db2.gz MXQCHLBYKXDYHF-YFKPBYRVSA-N 0 0 146.136 1.787 10 30 ADEERN C[C@@H](CF)Nc1ccc(C#N)nc1 575466453 352267579 /nfs/dbraw/zinc/26/75/79/352267579.db2.gz NLSGXLCGMPTGHP-ZETCQYMHSA-N 0 0 179.198 1.723 10 30 ADEERN CCOC1(CS)CCOCC1 575466673 352267594 /nfs/dbraw/zinc/26/75/94/352267594.db2.gz DWXOPCMHGKTBGP-UHFFFAOYSA-N 0 0 176.281 1.502 10 30 ADEERN C=CC(=O)C[C@@H]1CC1(F)F 575466624 352267653 /nfs/dbraw/zinc/26/76/53/352267653.db2.gz MXQCHLBYKXDYHF-RXMQYKEDSA-N 0 0 146.136 1.787 10 30 ADEERN C=C(C)[C@@H](NN)C1CC(C)C1 575466658 352267679 /nfs/dbraw/zinc/26/76/79/352267679.db2.gz XQBOIZOBRYEHFO-AMDVSUOASA-N 0 0 154.257 1.441 10 30 ADEERN CC(C)C(C)(C)NC(=O)CS 575467144 352269545 /nfs/dbraw/zinc/26/95/45/352269545.db2.gz GZBNFZIOONOWGL-UHFFFAOYSA-N 0 0 175.297 1.467 10 30 ADEERN N#C[C@@H]1CCN(C2=CC(=O)CC2)C1 575467139 352269701 /nfs/dbraw/zinc/26/97/01/352269701.db2.gz FXQJYZJCBCHQHC-QMMMGPOBSA-N 0 0 176.219 1.079 10 30 ADEERN Cc1oncc1CS 575467048 352269714 /nfs/dbraw/zinc/26/97/14/352269714.db2.gz PCSPFEABWMOXHQ-UHFFFAOYSA-N 0 0 129.184 1.413 10 30 ADEERN N#C[C@H]1CCN(C2=CC(=O)CC2)C1 575467138 352269778 /nfs/dbraw/zinc/26/97/78/352269778.db2.gz FXQJYZJCBCHQHC-MRVPVSSYSA-N 0 0 176.219 1.079 10 30 ADEERN C#CC(=O)C(C)(C)C(F)(F)F 575467156 352269930 /nfs/dbraw/zinc/26/99/30/352269930.db2.gz LSQLWENQZMVRPS-UHFFFAOYSA-N 0 0 164.126 1.777 10 30 ADEERN C=C(Cl)Cn1ccc(=O)c(N)c1 575467307 352270356 /nfs/dbraw/zinc/27/03/56/352270356.db2.gz XXGODAHBNJNADJ-UHFFFAOYSA-N 0 0 184.626 1.183 10 30 ADEERN C=C(Cl)Cn1cc(C)[nH]c1=O 575467236 352270458 /nfs/dbraw/zinc/27/04/58/352270458.db2.gz PXISBHWYLHHBGC-UHFFFAOYSA-N 0 0 172.615 1.650 10 30 ADEERN C=C1CN(c2cc(N)cc(Cl)n2)C1 575467353 352271070 /nfs/dbraw/zinc/27/10/70/352271070.db2.gz IOTGGEPUAJTANH-UHFFFAOYSA-N 0 0 195.653 1.693 10 30 ADEERN Cc1ncoc1C(=O)/C=C/Cl 575467485 352271322 /nfs/dbraw/zinc/27/13/22/352271322.db2.gz XDTMGYWEHTUBPK-NSCUHMNNSA-N 0 0 171.583 1.918 10 30 ADEERN C=C1CN(c2c(N)cncc2Cl)C1 575467483 352271335 /nfs/dbraw/zinc/27/13/35/352271335.db2.gz VRCDAOYHBYIHTM-UHFFFAOYSA-N 0 0 195.653 1.693 10 30 ADEERN C[C@@](N)(C#N)Cc1ccsc1 575467677 352271739 /nfs/dbraw/zinc/27/17/39/352271739.db2.gz CAXKKSFRWHCXGO-QMMMGPOBSA-N 0 0 166.249 1.532 10 30 ADEERN CC(=O)/C=C/c1ccc(F)cn1 575467602 352271768 /nfs/dbraw/zinc/27/17/68/352271768.db2.gz SXJDGIIKSOSGSM-DUXPYHPUSA-N 0 0 165.167 1.823 10 30 ADEERN CC(C)(C#N)CC[C@@H]1CO1 575467555 352271869 /nfs/dbraw/zinc/27/18/69/352271869.db2.gz ZDPCKFOYPUEGST-SSDOTTSWSA-N 0 0 139.198 1.715 10 30 ADEERN C[C@](N)(C#N)Cc1ccsc1 575467676 352271893 /nfs/dbraw/zinc/27/18/93/352271893.db2.gz CAXKKSFRWHCXGO-MRVPVSSYSA-N 0 0 166.249 1.532 10 30 ADEERN CC(C)(C#N)CC[C@H]1CO1 575467556 352272143 /nfs/dbraw/zinc/27/21/43/352272143.db2.gz ZDPCKFOYPUEGST-ZETCQYMHSA-N 0 0 139.198 1.715 10 30 ADEERN Cc1cc(C(=O)/C=C/Cl)n(C)n1 575467634 352272152 /nfs/dbraw/zinc/27/21/52/352272152.db2.gz FJZYTKKZCFXDAD-ONEGZZNKSA-N 0 0 184.626 1.664 10 30 ADEERN C=C(Cl)CC(=O)[C@H]1CCOC1 575467765 352272835 /nfs/dbraw/zinc/27/28/35/352272835.db2.gz VTIUJSHCHRNOCM-ZETCQYMHSA-N 0 0 174.627 1.735 10 30 ADEERN C=C(Cl)CC(=O)[C@@H]1CCOC1 575467764 352272895 /nfs/dbraw/zinc/27/28/95/352272895.db2.gz VTIUJSHCHRNOCM-SSDOTTSWSA-N 0 0 174.627 1.735 10 30 ADEERN SCC1CC=CC1 575468097 352273313 /nfs/dbraw/zinc/27/33/13/352273313.db2.gz NWMDIDNOYFATCG-UHFFFAOYSA-N 0 0 114.213 1.882 10 30 ADEERN CC[C@@H]1COC/C1=C/C(C)=O 575485386 352331183 /nfs/dbraw/zinc/33/11/83/352331183.db2.gz NYORXNZIDQGDHX-HMXLAXJASA-N 0 0 154.209 1.558 10 30 ADEERN CC(Cl)=CC(=O)c1cn[nH]c1 575468067 352273615 /nfs/dbraw/zinc/27/36/15/352273615.db2.gz GXJSJCMCLMJKKJ-UHFFFAOYSA-N 0 0 170.599 1.735 10 30 ADEERN C#C[C@H](NC)C(F)(F)CC 575468325 352274052 /nfs/dbraw/zinc/27/40/52/352274052.db2.gz BVOYYRIRIBXNSA-LURJTMIESA-N 0 0 147.168 1.253 10 30 ADEERN Cc1nc(C#N)n(CCS)c1C 575468293 352274388 /nfs/dbraw/zinc/27/43/88/352274388.db2.gz PFQPFJIDRAXABU-UHFFFAOYSA-N 0 0 181.264 1.301 10 30 ADEERN C#C[C@@H](NC)C(F)(F)CC 575468326 352274396 /nfs/dbraw/zinc/27/43/96/352274396.db2.gz BVOYYRIRIBXNSA-ZCFIWIBFSA-N 0 0 147.168 1.253 10 30 ADEERN N#C[C@@H]1CCCC[C@H]1[NH2+]C1CSC1 575468840 352276275 /nfs/dbraw/zinc/27/62/75/352276275.db2.gz QZRTWNFYPCYLMC-WCBMZHEXSA-N 0 0 196.319 1.774 10 30 ADEERN N#C[C@@H]1CCCC[C@@H]1[NH2+]C1CSC1 575468841 352276300 /nfs/dbraw/zinc/27/63/00/352276300.db2.gz QZRTWNFYPCYLMC-WPRPVWTQSA-N 0 0 196.319 1.774 10 30 ADEERN N#C[C@H]1CCCC[C@H]1[NH2+]C1CSC1 575468838 352276405 /nfs/dbraw/zinc/27/64/05/352276405.db2.gz QZRTWNFYPCYLMC-PSASIEDQSA-N 0 0 196.319 1.774 10 30 ADEERN N#C[C@H]1CCCC[C@@H]1[NH2+]C1CSC1 575468839 352276474 /nfs/dbraw/zinc/27/64/74/352276474.db2.gz QZRTWNFYPCYLMC-SCZZXKLOSA-N 0 0 196.319 1.774 10 30 ADEERN C=C(C)[C@@H](O)c1ccc(N)cn1 575468975 352277023 /nfs/dbraw/zinc/27/70/23/352277023.db2.gz HKZMNJQVPWTENY-SECBINFHSA-N 0 0 164.208 1.273 10 30 ADEERN Cc1nnc(S[C@@H](C)C=O)o1 575468897 352277060 /nfs/dbraw/zinc/27/70/60/352277060.db2.gz JEQQPJJOWPZRGK-BYPYZUCNSA-N 0 0 172.209 1.058 10 30 ADEERN C=C(C)[C@H](O)c1ccc(N)cn1 575468976 352277140 /nfs/dbraw/zinc/27/71/40/352277140.db2.gz HKZMNJQVPWTENY-VIFPVBQESA-N 0 0 164.208 1.273 10 30 ADEERN Cc1nnc(S[C@H](C)C=O)o1 575468898 352277270 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C#C[C@@H](C)Nc1cncc(F)n1 575484828 352328666 /nfs/dbraw/zinc/32/86/66/352328666.db2.gz XBFQHGUVOGQTOU-ZCFIWIBFSA-N 0 0 165.171 1.049 10 30 ADEERN C[C@H](C#N)NC[C@@H]1CC12CC2 575484728 352328702 /nfs/dbraw/zinc/32/87/02/352328702.db2.gz WECRMOGVILZVFI-SFYZADRCSA-N 0 0 150.225 1.288 10 30 ADEERN CC(=O)/C=C1\COC[C@@H]1C(C)C 575485345 352330299 /nfs/dbraw/zinc/33/02/99/352330299.db2.gz NDGYNLZTSBUQQP-WXLQGSQKSA-N 0 0 168.236 1.804 10 30 ADEERN CC(=O)/C=C1/COC[C@@H]1C(C)C 575485346 352330458 /nfs/dbraw/zinc/33/04/58/352330458.db2.gz NDGYNLZTSBUQQP-ZUYFITGHSA-N 0 0 168.236 1.804 10 30 ADEERN CC(=O)/C=C1\COC[C@H]1C(C)C 575485344 352330702 /nfs/dbraw/zinc/33/07/02/352330702.db2.gz NDGYNLZTSBUQQP-LLGDCAAFSA-N 0 0 168.236 1.804 10 30 ADEERN CC[C@H]1COC/C1=C\C(C)=O 575485385 352330730 /nfs/dbraw/zinc/33/07/30/352330730.db2.gz NYORXNZIDQGDHX-DHFUWRPHSA-N 0 0 154.209 1.558 10 30 ADEERN CC(=O)/C=C1/COC[C@H]1C(C)C 575485342 352330814 /nfs/dbraw/zinc/33/08/14/352330814.db2.gz 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/nfs/dbraw/zinc/33/22/39/352332239.db2.gz BADIJXJKYGVVPK-LURJTMIESA-N 0 0 122.167 1.542 10 30 ADEERN C=CC(=O)[C@H]1CC12CC2 575485653 352332330 /nfs/dbraw/zinc/33/23/30/352332330.db2.gz BADIJXJKYGVVPK-ZCFIWIBFSA-N 0 0 122.167 1.542 10 30 ADEERN C#CC(=O)NC[C@H]1CCCSCC1 575485758 352332779 /nfs/dbraw/zinc/33/27/79/352332779.db2.gz QSASADIKMAYFJS-VIFPVBQESA-N 0 0 197.303 1.269 10 30 ADEERN C#CC(=O)NC[C@@H]1CCCSCC1 575485756 352333012 /nfs/dbraw/zinc/33/30/12/352333012.db2.gz QSASADIKMAYFJS-SECBINFHSA-N 0 0 197.303 1.269 10 30 ADEERN O=C1C=C(NCC2CSC2)CC1 575486020 352334529 /nfs/dbraw/zinc/33/45/29/352334529.db2.gz DZLSWINRWZYDLV-UHFFFAOYSA-N 0 0 183.276 1.186 10 30 ADEERN C[C@H](C#N)NCC1SCCS1 575486314 352335817 /nfs/dbraw/zinc/33/58/17/352335817.db2.gz VJYWQPDDDIAYST-ZCFIWIBFSA-N 0 0 188.321 1.294 10 30 ADEERN C[C@@H](C#N)NCC1SCCS1 575486310 352336174 /nfs/dbraw/zinc/33/61/74/352336174.db2.gz VJYWQPDDDIAYST-LURJTMIESA-N 0 0 188.321 1.294 10 30 ADEERN C#CCC(=O)[C@@H]1CC12CC2 575486595 352337533 /nfs/dbraw/zinc/33/75/33/352337533.db2.gz IKGTYXUNFRYVLK-ZETCQYMHSA-N 0 0 134.178 1.379 10 30 ADEERN C#CCC(=O)[C@H]1CC12CC2 575486578 352337561 /nfs/dbraw/zinc/33/75/61/352337561.db2.gz IKGTYXUNFRYVLK-SSDOTTSWSA-N 0 0 134.178 1.379 10 30 ADEERN C#C[C@H](C)NC(=O)[C@]12CCC[C@H]1C2 575486549 352337639 /nfs/dbraw/zinc/33/76/39/352337639.db2.gz YOLCAFQRFVREDH-QXEWZRGKSA-N 0 0 177.247 1.315 10 30 ADEERN CCC1CN(C2=CC(=O)CC2)C1 575486793 352339073 /nfs/dbraw/zinc/33/90/73/352339073.db2.gz HTMLCXJWJHXFRU-UHFFFAOYSA-N 0 0 165.236 1.575 10 30 ADEERN C#CCC(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 575486887 352339635 /nfs/dbraw/zinc/33/96/35/352339635.db2.gz IRIQAYIYCFSLLQ-KXUCPTDWSA-N 0 0 177.247 1.315 10 30 ADEERN C#CC(=O)[C@@H]1CCCSCC1 575486932 352339659 /nfs/dbraw/zinc/33/96/59/352339659.db2.gz ZUHSLYZUMWHXLF-MRVPVSSYSA-N 0 0 168.261 1.722 10 30 ADEERN C#CCC(=O)N[C@@H]1CCC[C@H]2C[C@H]21 575486886 352339917 /nfs/dbraw/zinc/33/99/17/352339917.db2.gz IRIQAYIYCFSLLQ-IVZWLZJFSA-N 0 0 177.247 1.315 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/nfs/dbraw/zinc/34/34/02/352343402.db2.gz PUMHJRPFALUKAS-UHFFFAOYSA-N 0 0 162.192 1.166 10 30 ADEERN C#CCC(=O)C(F)(F)CC 575487561 352344226 /nfs/dbraw/zinc/34/42/26/352344226.db2.gz UREZNJGOZUSJHJ-UHFFFAOYSA-N 0 0 146.136 1.624 10 30 ADEERN C#CCNc1cncc(Cl)c1 575487691 352344393 /nfs/dbraw/zinc/34/43/93/352344393.db2.gz GJPVIWQEXOPKHZ-UHFFFAOYSA-N 0 0 166.611 1.780 10 30 ADEERN N#CCC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 575487677 352344414 /nfs/dbraw/zinc/34/44/14/352344414.db2.gz GEFIFQQAHVJLGD-HLTSFMKQSA-N 0 0 163.220 1.905 10 30 ADEERN N#CCC(=O)[C@@H]1CCC[C@H]2C[C@H]21 575487676 352344617 /nfs/dbraw/zinc/34/46/17/352344617.db2.gz GEFIFQQAHVJLGD-DJLDLDEBSA-N 0 0 163.220 1.905 10 30 ADEERN O=C(CS)N[C@@H]1CCC[C@@H]2C[C@@H]21 575487805 352345334 /nfs/dbraw/zinc/34/53/34/352345334.db2.gz NKTOHGXNLILKAF-GJMOJQLCSA-N 0 0 185.292 1.221 10 30 ADEERN O=C(CS)N[C@@H]1CCC[C@H]2C[C@H]21 575487807 352345484 /nfs/dbraw/zinc/34/54/84/352345484.db2.gz NKTOHGXNLILKAF-XLPZGREQSA-N 0 0 185.292 1.221 10 30 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164.204 1.660 10 30 ADEERN C=C(C)[C@H](O)c1cccc(N)n1 575488260 352347564 /nfs/dbraw/zinc/34/75/64/352347564.db2.gz WYWSAQNUDJMLNM-VIFPVBQESA-N 0 0 164.208 1.273 10 30 ADEERN C=C(C)C(=O)[C@H]1CC12CC2 575488196 352347655 /nfs/dbraw/zinc/34/76/55/352347655.db2.gz PUNXYETYKKCRNG-SSDOTTSWSA-N 0 0 136.194 1.932 10 30 ADEERN C=C(C)[C@@H](O)c1cccc(N)n1 575488259 352347747 /nfs/dbraw/zinc/34/77/47/352347747.db2.gz WYWSAQNUDJMLNM-SECBINFHSA-N 0 0 164.208 1.273 10 30 ADEERN C[C@H](S)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 575488308 352348033 /nfs/dbraw/zinc/34/80/33/352348033.db2.gz RXVDCNUQOCVSIW-RBXMUDONSA-N 0 0 199.319 1.610 10 30 ADEERN C[C@H](S)C(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 575488310 352348220 /nfs/dbraw/zinc/34/82/20/352348220.db2.gz RXVDCNUQOCVSIW-UYXSQOIJSA-N 0 0 199.319 1.610 10 30 ADEERN C=CCC(=O)[C@H]1CC12CC2 575488600 352349256 /nfs/dbraw/zinc/34/92/56/352349256.db2.gz UZMYREPTTHBADB-SSDOTTSWSA-N 0 0 136.194 1.932 10 30 ADEERN N#CCNC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 575488545 352349276 /nfs/dbraw/zinc/34/92/76/352349276.db2.gz NRBVKZCRSUMRAP-HLTSFMKQSA-N 0 0 178.235 1.062 10 30 ADEERN N#CCNC(=O)[C@@H]1CCC[C@H]2C[C@H]21 575488539 352349406 /nfs/dbraw/zinc/34/94/06/352349406.db2.gz NRBVKZCRSUMRAP-DJLDLDEBSA-N 0 0 178.235 1.062 10 30 ADEERN C=CCC(=O)[C@@H]1CC12CC2 575488601 352349536 /nfs/dbraw/zinc/34/95/36/352349536.db2.gz UZMYREPTTHBADB-ZETCQYMHSA-N 0 0 136.194 1.932 10 30 ADEERN C#CCCC(=O)[C@H]1CC12CC2 575488833 352350655 /nfs/dbraw/zinc/35/06/55/352350655.db2.gz YCCYSTOXTHMWCZ-MRVPVSSYSA-N 0 0 148.205 1.769 10 30 ADEERN O=C(C1=CCCO1)[C@H]1CC12CC2 575488855 352350629 /nfs/dbraw/zinc/35/06/29/352350629.db2.gz YTSOTJFQXCUPJJ-SSDOTTSWSA-N 0 0 164.204 1.660 10 30 ADEERN C#CCCC(=O)[C@@H]1CC12CC2 575488834 352350737 /nfs/dbraw/zinc/35/07/37/352350737.db2.gz YCCYSTOXTHMWCZ-QMMMGPOBSA-N 0 0 148.205 1.769 10 30 ADEERN O=C(C1=CCCO1)[C@@H]1CC12CC2 575488856 352350804 /nfs/dbraw/zinc/35/08/04/352350804.db2.gz YTSOTJFQXCUPJJ-ZETCQYMHSA-N 0 0 164.204 1.660 10 30 ADEERN 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/nfs/dbraw/zinc/36/08/83/352360883.db2.gz CNSSDZWJFZGTIS-MWLCHTKSSA-N 0 0 175.231 1.743 10 30 ADEERN C=C[C@@H](O)[C@H]1CNc2ccccc21 575491139 352360990 /nfs/dbraw/zinc/36/09/90/352360990.db2.gz CNSSDZWJFZGTIS-GXSJLCMTSA-N 0 0 175.231 1.743 10 30 ADEERN C=CC(=O)C1CC(C)C1 575491154 352361008 /nfs/dbraw/zinc/36/10/08/352361008.db2.gz RRFFUHRCKQMKOV-UHFFFAOYSA-N 0 0 124.183 1.788 10 30 ADEERN CC(=O)/C(C)=C/c1cnccn1 575491413 352361822 /nfs/dbraw/zinc/36/18/22/352361822.db2.gz BDDAPRWOQYVIPS-FNORWQNLSA-N 0 0 162.192 1.469 10 30 ADEERN C#CCC(=O)C1CC(C)C1 575491401 352362193 /nfs/dbraw/zinc/36/21/93/352362193.db2.gz VEZVUPNPMFNDGC-UHFFFAOYSA-N 0 0 136.194 1.625 10 30 ADEERN C#CCC(=O)[C@H]1C[C@@H]1C1CC1 575491584 352362726 /nfs/dbraw/zinc/36/27/26/352362726.db2.gz GGORFTYKQCTTGE-BDAKNGLRSA-N 0 0 148.205 1.625 10 30 ADEERN C#CCC(=O)[C@H]1C[C@H]1C1CC1 575491586 352362729 /nfs/dbraw/zinc/36/27/29/352362729.db2.gz GGORFTYKQCTTGE-IUCAKERBSA-N 0 0 148.205 1.625 10 30 ADEERN C#CCC(=O)[C@@H]1C[C@H]1C1CC1 575491585 352362839 /nfs/dbraw/zinc/36/28/39/352362839.db2.gz GGORFTYKQCTTGE-DTWKUNHWSA-N 0 0 148.205 1.625 10 30 ADEERN C#CCC(=O)[C@@H]1C[C@@H]1C1CC1 575491587 352362910 /nfs/dbraw/zinc/36/29/10/352362910.db2.gz GGORFTYKQCTTGE-RKDXNWHRSA-N 0 0 148.205 1.625 10 30 ADEERN CC(=O)/C=C/c1nccnc1C 575491570 352363132 /nfs/dbraw/zinc/36/31/32/352363132.db2.gz GBQPHMLZVLTCOJ-ONEGZZNKSA-N 0 0 162.192 1.387 10 30 ADEERN C#C[C@H](O)c1cc(CC)ccc1N 575491621 352363572 /nfs/dbraw/zinc/36/35/72/352363572.db2.gz LNFHBHLVGYXMLQ-NSHDSACASA-N 0 0 175.231 1.498 10 30 ADEERN C#C[C@@H](O)c1cc(CC)ccc1N 575491619 352363855 /nfs/dbraw/zinc/36/38/55/352363855.db2.gz LNFHBHLVGYXMLQ-LLVKDONJSA-N 0 0 175.231 1.498 10 30 ADEERN CC1CC(CN[C@H](C)C#N)C1 575491869 352364099 /nfs/dbraw/zinc/36/40/99/352364099.db2.gz PEDFCRZHQHUENJ-QJAFJHJLSA-N 0 0 152.241 1.534 10 30 ADEERN CC(=O)/C=C/c1cnccn1 575491771 352364252 /nfs/dbraw/zinc/36/42/52/352364252.db2.gz JVQAOXJETZLRSS-NSCUHMNNSA-N 0 0 148.165 1.079 10 30 ADEERN CC1CC(CN[C@@H](C)C#N)C1 575491866 352364273 /nfs/dbraw/zinc/36/42/73/352364273.db2.gz PEDFCRZHQHUENJ-MGURRDGZSA-N 0 0 152.241 1.534 10 30 ADEERN CC1CC(CNCC#N)C1 575491828 352364299 /nfs/dbraw/zinc/36/42/99/352364299.db2.gz ODVPOJPANWRDQE-UHFFFAOYSA-N 0 0 138.214 1.146 10 30 ADEERN C#C[C@@H](O)[C@@H]1CNc2ccccc21 575491979 352364886 /nfs/dbraw/zinc/36/48/86/352364886.db2.gz REUBZBLPKGJBRP-MWLCHTKSSA-N 0 0 173.215 1.190 10 30 ADEERN C#C[C@H](O)[C@@H]1CNc2ccccc21 575491972 352364926 /nfs/dbraw/zinc/36/49/26/352364926.db2.gz REUBZBLPKGJBRP-KOLCDFICSA-N 0 0 173.215 1.190 10 30 ADEERN C#C[C@@H](O)[C@H]1CNc2ccccc21 575491971 352365006 /nfs/dbraw/zinc/36/50/06/352365006.db2.gz REUBZBLPKGJBRP-GXSJLCMTSA-N 0 0 173.215 1.190 10 30 ADEERN C#C[C@H](O)[C@H]1CNc2ccccc21 575491980 352365056 /nfs/dbraw/zinc/36/50/56/352365056.db2.gz REUBZBLPKGJBRP-ONGXEEELSA-N 0 0 173.215 1.190 10 30 ADEERN C#CC(=O)c1csc(CC)n1 575491936 352365176 /nfs/dbraw/zinc/36/51/76/352365176.db2.gz OIECTYKSKXYUSH-UHFFFAOYSA-N 0 0 165.217 1.521 10 30 ADEERN C=CC(=O)[C@@H]1C[C@H]1C1CC1 575492040 352365455 /nfs/dbraw/zinc/36/54/55/352365455.db2.gz RWENFRDOWNJAGK-JGVFFNPUSA-N 0 0 136.194 1.788 10 30 ADEERN C=CC(=O)[C@H]1C[C@H]1C1CC1 575492043 352365471 /nfs/dbraw/zinc/36/54/71/352365471.db2.gz RWENFRDOWNJAGK-YUMQZZPRSA-N 0 0 136.194 1.788 10 30 ADEERN C#CC(=O)[C@H]1C[C@H]1C1CC1 575492068 352365547 /nfs/dbraw/zinc/36/55/47/352365547.db2.gz SZNKIYZEBXXUNZ-YUMQZZPRSA-N 0 0 134.178 1.235 10 30 ADEERN C=CC(=O)[C@@H]1C[C@@H]1C1CC1 575492038 352365630 /nfs/dbraw/zinc/36/56/30/352365630.db2.gz RWENFRDOWNJAGK-HTQZYQBOSA-N 0 0 136.194 1.788 10 30 ADEERN C#CC(=O)[C@H]1C[C@@H]1C1CC1 575492066 352365678 /nfs/dbraw/zinc/36/56/78/352365678.db2.gz SZNKIYZEBXXUNZ-SFYZADRCSA-N 0 0 134.178 1.235 10 30 ADEERN C=CC(=O)[C@H]1C[C@@H]1C1CC1 575492041 352365707 /nfs/dbraw/zinc/36/57/07/352365707.db2.gz RWENFRDOWNJAGK-SFYZADRCSA-N 0 0 136.194 1.788 10 30 ADEERN C#CC(=O)[C@@H]1C[C@H]1C1CC1 575492065 352365730 /nfs/dbraw/zinc/36/57/30/352365730.db2.gz SZNKIYZEBXXUNZ-JGVFFNPUSA-N 0 0 134.178 1.235 10 30 ADEERN C#CC(=O)[C@@H]1C[C@@H]1C1CC1 575492064 352365759 /nfs/dbraw/zinc/36/57/59/352365759.db2.gz SZNKIYZEBXXUNZ-HTQZYQBOSA-N 0 0 134.178 1.235 10 30 ADEERN CC[C@@H](C#N)N[C@@H]1C=CCC1 575503171 352421004 /nfs/dbraw/zinc/42/10/04/352421004.db2.gz DXOPIGQWUJXYMX-DTWKUNHWSA-N 0 0 150.225 1.597 10 30 ADEERN N#CCC(=O)[C@@H]1C[C@H]1C1CC1 575492123 352366235 /nfs/dbraw/zinc/36/62/35/352366235.db2.gz WZWXXERFKMMNSI-JGVFFNPUSA-N 0 0 149.193 1.515 10 30 ADEERN N#CCC(=O)[C@H]1C[C@H]1C1CC1 575492125 352366333 /nfs/dbraw/zinc/36/63/33/352366333.db2.gz WZWXXERFKMMNSI-YUMQZZPRSA-N 0 0 149.193 1.515 10 30 ADEERN N#CCC(=O)[C@@H]1C[C@@H]1C1CC1 575492122 352366336 /nfs/dbraw/zinc/36/63/36/352366336.db2.gz WZWXXERFKMMNSI-HTQZYQBOSA-N 0 0 149.193 1.515 10 30 ADEERN N#CCC(=O)[C@H]1C[C@@H]1C1CC1 575492124 352366523 /nfs/dbraw/zinc/36/65/23/352366523.db2.gz WZWXXERFKMMNSI-SFYZADRCSA-N 0 0 149.193 1.515 10 30 ADEERN C=C(C)C(=O)Cc1ccns1 575492349 352366824 /nfs/dbraw/zinc/36/68/24/352366824.db2.gz CKNMLKLJLLWDIG-UHFFFAOYSA-N 0 0 167.233 1.831 10 30 ADEERN C#CC[C@H](O)c1cc(N)ccc1F 575492540 352368215 /nfs/dbraw/zinc/36/82/15/352368215.db2.gz AHUJPNFLLMWPOT-JTQLQIEISA-N 0 0 179.194 1.465 10 30 ADEERN CCOC1CCC(N)(C#N)CC1 575492561 352368288 /nfs/dbraw/zinc/36/82/88/352368288.db2.gz DIUQVAALKNJGPZ-UHFFFAOYSA-N 0 0 168.240 1.187 10 30 ADEERN C#CC[C@@H](O)c1cc(N)ccc1F 575492542 352368343 /nfs/dbraw/zinc/36/83/43/352368343.db2.gz AHUJPNFLLMWPOT-SNVBAGLBSA-N 0 0 179.194 1.465 10 30 ADEERN O=CCc1cccc2c1COCC2 575492628 352368393 /nfs/dbraw/zinc/36/83/93/352368393.db2.gz FGZDDDGBTHOEJY-UHFFFAOYSA-N 0 0 176.215 1.501 10 30 ADEERN C#CCN[C@]1(C#N)C[C@H]2C=C[C@@H]1C2 575492802 352369530 /nfs/dbraw/zinc/36/95/30/352369530.db2.gz HXFBWNMWQHDKGG-AXFHLTTASA-N 0 0 172.231 1.068 10 30 ADEERN C#CC[C@H](O)c1ccc(N)c(C)c1 575492849 352369545 /nfs/dbraw/zinc/36/95/45/352369545.db2.gz CZMDDJFAVQXPOJ-NSHDSACASA-N 0 0 175.231 1.634 10 30 ADEERN C#CC[C@@H](O)c1ccc(N)c(C)c1 575492843 352369695 /nfs/dbraw/zinc/36/96/95/352369695.db2.gz CZMDDJFAVQXPOJ-LLVKDONJSA-N 0 0 175.231 1.634 10 30 ADEERN C#CCN[C@@]1(C#N)C[C@H]2C=C[C@@H]1C2 575492807 352369798 /nfs/dbraw/zinc/36/97/98/352369798.db2.gz HXFBWNMWQHDKGG-HBNTYKKESA-N 0 0 172.231 1.068 10 30 ADEERN C#CC[C@H](O)c1cc(N)cc(Cl)c1 575492946 352370199 /nfs/dbraw/zinc/37/01/99/352370199.db2.gz FFUKLHIAIUFTOB-JTQLQIEISA-N 0 0 195.649 1.979 10 30 ADEERN C#CC[C@@H](O)c1cc(N)cc(Cl)c1 575492947 352370322 /nfs/dbraw/zinc/37/03/22/352370322.db2.gz FFUKLHIAIUFTOB-SNVBAGLBSA-N 0 0 195.649 1.979 10 30 ADEERN C#C[C@H](O)[C@H](C)c1ccc(N)cc1 575492961 352370349 /nfs/dbraw/zinc/37/03/49/352370349.db2.gz FNLHWEWSJIUJBS-KCJUWKMLSA-N 0 0 175.231 1.366 10 30 ADEERN C#C[C@@H](O)[C@@H](C)c1ccc(N)cc1 575492960 352370400 /nfs/dbraw/zinc/37/04/00/352370400.db2.gz FNLHWEWSJIUJBS-GZMMTYOYSA-N 0 0 175.231 1.366 10 30 ADEERN C#C[C@H](O)[C@@H](C)c1ccc(N)cc1 575492962 352370424 /nfs/dbraw/zinc/37/04/24/352370424.db2.gz FNLHWEWSJIUJBS-KWQFWETISA-N 0 0 175.231 1.366 10 30 ADEERN CC(C)N[C@@]1(C#N)C[C@H]2C=C[C@@H]1C2 575493009 352370432 /nfs/dbraw/zinc/37/04/32/352370432.db2.gz KVOOIOAYAWRNAV-HBNTYKKESA-N 0 0 176.263 1.843 10 30 ADEERN CC(C)N[C@]1(C#N)C[C@H]2C=C[C@@H]1C2 575493006 352370438 /nfs/dbraw/zinc/37/04/38/352370438.db2.gz KVOOIOAYAWRNAV-AXFHLTTASA-N 0 0 176.263 1.843 10 30 ADEERN C#C[C@@H](O)[C@H](C)c1ccc(N)cc1 575492963 352370493 /nfs/dbraw/zinc/37/04/93/352370493.db2.gz FNLHWEWSJIUJBS-LDYMZIIASA-N 0 0 175.231 1.366 10 30 ADEERN N#C[C@@]1(NC2CC2)C[C@H]2C=C[C@@H]1C2 575493041 352370939 /nfs/dbraw/zinc/37/09/39/352370939.db2.gz LZXFORYYNIYDAR-NGZCFLSTSA-N 0 0 174.247 1.597 10 30 ADEERN N#C[C@]1(NC2CC2)C[C@H]2C=C[C@@H]1C2 575493040 352370963 /nfs/dbraw/zinc/37/09/63/352370963.db2.gz LZXFORYYNIYDAR-IQJOONFLSA-N 0 0 174.247 1.597 10 30 ADEERN CN[C@@]1(C#N)C[C@H]2C=C[C@@H]1C2 575493071 352371005 /nfs/dbraw/zinc/37/10/05/352371005.db2.gz MMCOXGKBXDQKEY-DJLDLDEBSA-N 0 0 148.209 1.064 10 30 ADEERN C#CC(=O)NCC1CC2(CCC2)C1 575493037 352371098 /nfs/dbraw/zinc/37/10/98/352371098.db2.gz LZELRKWSORISET-UHFFFAOYSA-N 0 0 177.247 1.316 10 30 ADEERN CN[C@]1(C#N)C[C@H]2C=C[C@@H]1C2 575493077 352371144 /nfs/dbraw/zinc/37/11/44/352371144.db2.gz MMCOXGKBXDQKEY-YIZRAAEISA-N 0 0 148.209 1.064 10 30 ADEERN O=CC1(Cc2ccns2)CC1 575493217 352371743 /nfs/dbraw/zinc/37/17/43/352371743.db2.gz PUYXVWSRDYYYRP-UHFFFAOYSA-N 0 0 167.233 1.665 10 30 ADEERN C=C[C@@H](O)c1cccc(N)c1F 575493390 352372035 /nfs/dbraw/zinc/37/20/35/352372035.db2.gz BHDXGVNFXKLRRY-MRVPVSSYSA-N 0 0 167.183 1.627 10 30 ADEERN C#C[C@@H](O)c1cc(N)cc(Cl)c1 575493314 352372207 /nfs/dbraw/zinc/37/22/07/352372207.db2.gz IWBAYJBCSOCNES-SECBINFHSA-N 0 0 181.622 1.589 10 30 ADEERN C=C[C@H](O)c1cccc(N)c1F 575493393 352372264 /nfs/dbraw/zinc/37/22/64/352372264.db2.gz BHDXGVNFXKLRRY-QMMMGPOBSA-N 0 0 167.183 1.627 10 30 ADEERN N#C[C@H]1CCN(c2ncc(N)s2)C1 575493404 352372336 /nfs/dbraw/zinc/37/23/36/352372336.db2.gz BUGJECKLDUVONY-ZCFIWIBFSA-N 0 0 194.263 1.075 10 30 ADEERN N#C[C@@H]1CCN(c2ncc(N)s2)C1 575493401 352372351 /nfs/dbraw/zinc/37/23/51/352372351.db2.gz BUGJECKLDUVONY-LURJTMIESA-N 0 0 194.263 1.075 10 30 ADEERN C#CC[C@H](O)c1cccc(N)c1F 575493514 352373064 /nfs/dbraw/zinc/37/30/64/352373064.db2.gz GRKNYZHOOQBDKT-VIFPVBQESA-N 0 0 179.194 1.465 10 30 ADEERN C#CC[C@@H](O)c1cccc(N)c1F 575493513 352373081 /nfs/dbraw/zinc/37/30/81/352373081.db2.gz GRKNYZHOOQBDKT-SECBINFHSA-N 0 0 179.194 1.465 10 30 ADEERN C#C[C@H](O)c1cc(N)ccc1F 575493625 352373782 /nfs/dbraw/zinc/37/37/82/352373782.db2.gz JUQCMRGBLXYUMY-VIFPVBQESA-N 0 0 165.167 1.075 10 30 ADEERN C#C[C@H](O)c1cc(N)cc(Cl)c1 575493551 352373790 /nfs/dbraw/zinc/37/37/90/352373790.db2.gz IWBAYJBCSOCNES-VIFPVBQESA-N 0 0 181.622 1.589 10 30 ADEERN C#C[C@@H](O)c1cc(N)ccc1F 575493597 352373864 /nfs/dbraw/zinc/37/38/64/352373864.db2.gz JUQCMRGBLXYUMY-SECBINFHSA-N 0 0 165.167 1.075 10 30 ADEERN C#C[C@H](O)c1c(F)ccc(N)c1F 575493949 352375659 /nfs/dbraw/zinc/37/56/59/352375659.db2.gz LOPSLKCKWKOTHC-ZETCQYMHSA-N 0 0 183.157 1.214 10 30 ADEERN C#C[C@@H](O)c1c(F)ccc(N)c1F 575493945 352375860 /nfs/dbraw/zinc/37/58/60/352375860.db2.gz LOPSLKCKWKOTHC-SSDOTTSWSA-N 0 0 183.157 1.214 10 30 ADEERN C#CC(=O)c1cccc(OC)c1C 575493959 352375912 /nfs/dbraw/zinc/37/59/12/352375912.db2.gz SKDBIPGTQPTSQB-UHFFFAOYSA-N 0 0 174.199 1.820 10 30 ADEERN C=C[C@H](O)c1cc(N)ccc1F 575494143 352377098 /nfs/dbraw/zinc/37/70/98/352377098.db2.gz MFOBGBGEURERJV-VIFPVBQESA-N 0 0 167.183 1.627 10 30 ADEERN O=CCc1ccc2c(c1)CCOC2 575494196 352377180 /nfs/dbraw/zinc/37/71/80/352377180.db2.gz WIPFEINGVYMMQM-UHFFFAOYSA-N 0 0 176.215 1.501 10 30 ADEERN C=C[C@@H](O)c1cc(N)ccc1F 575494142 352377213 /nfs/dbraw/zinc/37/72/13/352377213.db2.gz MFOBGBGEURERJV-SECBINFHSA-N 0 0 167.183 1.627 10 30 ADEERN C=CC(=O)Cc1ccns1 575494325 352377967 /nfs/dbraw/zinc/37/79/67/352377967.db2.gz XUKMMQMCKMKYKM-UHFFFAOYSA-N 0 0 153.206 1.441 10 30 ADEERN CC(C)(C=O)Cc1ccns1 575494260 352378113 /nfs/dbraw/zinc/37/81/13/352378113.db2.gz WFLHUUJDVSOSPN-UHFFFAOYSA-N 0 0 169.249 1.911 10 30 ADEERN C=C[C@@H](O)c1c(F)ccc(N)c1F 575494567 352378761 /nfs/dbraw/zinc/37/87/61/352378761.db2.gz VHHAADHJPNQWNN-SSDOTTSWSA-N 0 0 185.173 1.766 10 30 ADEERN CCN[C@]1(C#N)C[C@H]2C=C[C@@H]1C2 575494466 352378883 /nfs/dbraw/zinc/37/88/83/352378883.db2.gz XKVLYRAWKQPLKD-AEJSXWLSSA-N 0 0 162.236 1.454 10 30 ADEERN CCN[C@@]1(C#N)C[C@H]2C=C[C@@H]1C2 575494472 352378952 /nfs/dbraw/zinc/37/89/52/352378952.db2.gz XKVLYRAWKQPLKD-IVZWLZJFSA-N 0 0 162.236 1.454 10 30 ADEERN C=C[C@H](O)c1c(F)ccc(N)c1F 575494591 352379752 /nfs/dbraw/zinc/37/97/52/352379752.db2.gz VHHAADHJPNQWNN-ZETCQYMHSA-N 0 0 185.173 1.766 10 30 ADEERN C#C[C@H](O)c1cccc(N)c1F 575494628 352379776 /nfs/dbraw/zinc/37/97/76/352379776.db2.gz VPCRGJGXQOBTPJ-QMMMGPOBSA-N 0 0 165.167 1.075 10 30 ADEERN C#C[C@@H](O)c1cccc(N)c1F 575494622 352379810 /nfs/dbraw/zinc/37/98/10/352379810.db2.gz VPCRGJGXQOBTPJ-MRVPVSSYSA-N 0 0 165.167 1.075 10 30 ADEERN C#C[C@@H](O)c1ccc(C)c(N)c1 575494789 352380122 /nfs/dbraw/zinc/38/01/22/352380122.db2.gz QQVQLNBBEQTBBN-SNVBAGLBSA-N 0 0 161.204 1.244 10 30 ADEERN C#C[C@H](O)c1ccc(C)c(N)c1 575494788 352380290 /nfs/dbraw/zinc/38/02/90/352380290.db2.gz QQVQLNBBEQTBBN-JTQLQIEISA-N 0 0 161.204 1.244 10 30 ADEERN C#CC[C@@H](O)c1ccc(C)c(N)c1 575495022 352381513 /nfs/dbraw/zinc/38/15/13/352381513.db2.gz VLFVXLFDOSNXDJ-LLVKDONJSA-N 0 0 175.231 1.634 10 30 ADEERN C#CC[C@H](O)c1ccc(C)c(N)c1 575495023 352381549 /nfs/dbraw/zinc/38/15/49/352381549.db2.gz VLFVXLFDOSNXDJ-NSHDSACASA-N 0 0 175.231 1.634 10 30 ADEERN C=C[C@H](O)c1ccc(C)c(N)c1 575495295 352382642 /nfs/dbraw/zinc/38/26/42/352382642.db2.gz YPFDOPDUCOLPDA-JTQLQIEISA-N 0 0 163.220 1.797 10 30 ADEERN C=C[C@@H](O)c1ccc(C)c(N)c1 575495296 352382765 /nfs/dbraw/zinc/38/27/65/352382765.db2.gz YPFDOPDUCOLPDA-SNVBAGLBSA-N 0 0 163.220 1.797 10 30 ADEERN Cn1cc(NCC2(C#N)CC2)cn1 575495814 352383229 /nfs/dbraw/zinc/38/32/29/352383229.db2.gz CBYYUSXDWKXJRY-UHFFFAOYSA-N 0 0 176.223 1.136 10 30 ADEERN C#CC(=O)[C@@H]1CCC[C@H]2C[C@H]21 575495805 352383235 /nfs/dbraw/zinc/38/32/35/352383235.db2.gz CBRORUQUSXJIBF-DJLDLDEBSA-N 0 0 148.205 1.625 10 30 ADEERN C#CC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21 575495806 352383389 /nfs/dbraw/zinc/38/33/89/352383389.db2.gz CBRORUQUSXJIBF-HLTSFMKQSA-N 0 0 148.205 1.625 10 30 ADEERN C#CC(=O)NC1CC2(CCC2)C1 575495899 352383472 /nfs/dbraw/zinc/38/34/72/352383472.db2.gz DXJUAULAGQMHFH-UHFFFAOYSA-N 0 0 163.220 1.069 10 30 ADEERN C=CC(=O)c1c(F)cncc1F 575496029 352384157 /nfs/dbraw/zinc/38/41/57/352384157.db2.gz HPFZSYPKYFYWCS-UHFFFAOYSA-N 0 0 169.130 1.729 10 30 ADEERN O=CCC[C@@H]1CC1(F)F 575496344 352385198 /nfs/dbraw/zinc/38/51/98/352385198.db2.gz JDRLKTKEGXEOOF-RXMQYKEDSA-N 0 0 134.125 1.621 10 30 ADEERN O=CCC[C@H]1CC1(F)F 575496346 352385230 /nfs/dbraw/zinc/38/52/30/352385230.db2.gz JDRLKTKEGXEOOF-YFKPBYRVSA-N 0 0 134.125 1.621 10 30 ADEERN CC(C)(C)NC(=O)NC1(C#N)CC1 575496511 352386131 /nfs/dbraw/zinc/38/61/31/352386131.db2.gz NURSJAWGPPJLIR-UHFFFAOYSA-N 0 0 181.239 1.140 10 30 ADEERN C=C[C@H](O)c1ccc(N)c(F)c1 575496920 352387725 /nfs/dbraw/zinc/38/77/25/352387725.db2.gz CKULPYXQYARJEC-VIFPVBQESA-N 0 0 167.183 1.627 10 30 ADEERN C=C[C@@H](O)c1ccc(N)c(F)c1 575496919 352387750 /nfs/dbraw/zinc/38/77/50/352387750.db2.gz CKULPYXQYARJEC-SECBINFHSA-N 0 0 167.183 1.627 10 30 ADEERN C#CC[C@@H]([NH3+])C(F)(F)CC 575497198 352389004 /nfs/dbraw/zinc/38/90/04/352389004.db2.gz FGLIAPQQYDFMGV-ZCFIWIBFSA-N 0 0 147.168 1.382 10 30 ADEERN O=CCc1c(F)cncc1F 575497178 352389089 /nfs/dbraw/zinc/38/90/89/352389089.db2.gz WUCLAQXNFBKKBG-UHFFFAOYSA-N 0 0 157.119 1.101 10 30 ADEERN C=C[C@@H](N)C(F)(F)CC 575497389 352389438 /nfs/dbraw/zinc/38/94/38/352389438.db2.gz GRXNJQGQJQNQRH-RXMQYKEDSA-N 0 0 135.157 1.545 10 30 ADEERN C=C[C@H](N)C(F)(F)CC 575497390 352389554 /nfs/dbraw/zinc/38/95/54/352389554.db2.gz GRXNJQGQJQNQRH-YFKPBYRVSA-N 0 0 135.157 1.545 10 30 ADEERN C=C[C@@H](C)Nc1ncnc(F)c1N 575497499 352390388 /nfs/dbraw/zinc/39/03/88/352390388.db2.gz VUHBULMPRQHNDZ-RXMQYKEDSA-N 0 0 182.202 1.184 10 30 ADEERN C=C[C@H](C)Nc1ncnc(F)c1N 575497503 352390449 /nfs/dbraw/zinc/39/04/49/352390449.db2.gz VUHBULMPRQHNDZ-YFKPBYRVSA-N 0 0 182.202 1.184 10 30 ADEERN C=C(C)[C@H](N)C(F)(F)CC 575497889 352392293 /nfs/dbraw/zinc/39/22/93/352392293.db2.gz NYBYXEMBAXBJPA-LURJTMIESA-N 0 0 149.184 1.935 10 30 ADEERN C=C(C)[C@@H](N)C(F)(F)CC 575497890 352392493 /nfs/dbraw/zinc/39/24/93/352392493.db2.gz NYBYXEMBAXBJPA-ZCFIWIBFSA-N 0 0 149.184 1.935 10 30 ADEERN C#C[C@H](O)c1ccc(N)c(F)c1 575498140 352393060 /nfs/dbraw/zinc/39/30/60/352393060.db2.gz TUXOAPLSOZQKKG-VIFPVBQESA-N 0 0 165.167 1.075 10 30 ADEERN C#C[C@@H](O)c1ccc(N)c(F)c1 575498139 352393381 /nfs/dbraw/zinc/39/33/81/352393381.db2.gz TUXOAPLSOZQKKG-SECBINFHSA-N 0 0 165.167 1.075 10 30 ADEERN C#CC[C@H](O)c1ccc(N)c(F)c1 575498267 352393721 /nfs/dbraw/zinc/39/37/21/352393721.db2.gz VSFWSSARMWIWNZ-JTQLQIEISA-N 0 0 179.194 1.465 10 30 ADEERN C#CC[C@@H](O)c1ccc(N)c(F)c1 575498268 352393777 /nfs/dbraw/zinc/39/37/77/352393777.db2.gz VSFWSSARMWIWNZ-SNVBAGLBSA-N 0 0 179.194 1.465 10 30 ADEERN C[C@@]1(O)CCCC[C@H]1C1(C=O)CC1 575498591 352395795 /nfs/dbraw/zinc/39/57/95/352395795.db2.gz LUGPBOOFGQURHF-NXEZZACHSA-N 0 0 182.263 1.907 10 30 ADEERN C[C@@]1(O)CCCC[C@@H]1C1(C=O)CC1 575498593 352395804 /nfs/dbraw/zinc/39/58/04/352395804.db2.gz LUGPBOOFGQURHF-VHSXEESVSA-N 0 0 182.263 1.907 10 30 ADEERN C[C@]1(O)CCCC[C@H]1C1(C=O)CC1 575498594 352395832 /nfs/dbraw/zinc/39/58/32/352395832.db2.gz LUGPBOOFGQURHF-ZJUUUORDSA-N 0 0 182.263 1.907 10 30 ADEERN CC#CCC(=O)c1nc(C)c(C)[nH]1 575498619 352395861 /nfs/dbraw/zinc/39/58/61/352395861.db2.gz OPEXZEQEGZIPLK-UHFFFAOYSA-N 0 0 176.219 1.623 10 30 ADEERN C#CCC(=O)c1nc(C)c(C)[nH]1 575498679 352395863 /nfs/dbraw/zinc/39/58/63/352395863.db2.gz VQKSDBALNYLTLQ-UHFFFAOYSA-N 0 0 162.192 1.233 10 30 ADEERN C[C@]1(O)CCCC[C@@H]1C1(C=O)CC1 575498592 352395914 /nfs/dbraw/zinc/39/59/14/352395914.db2.gz LUGPBOOFGQURHF-UWVGGRQHSA-N 0 0 182.263 1.907 10 30 ADEERN C=CC(=O)c1nc(C)c(C)[nH]1 575498715 352396764 /nfs/dbraw/zinc/39/67/64/352396764.db2.gz XQDCAHFENJQAQA-UHFFFAOYSA-N 0 0 150.181 1.395 10 30 ADEERN C=C(C)CNc1cc[nH]c(=O)c1N 575498875 352397394 /nfs/dbraw/zinc/39/73/94/352397394.db2.gz ABGSUSHKRZGIMJ-UHFFFAOYSA-N 0 0 179.223 1.357 10 30 ADEERN N#CCN1Cc2cccc(N)c2C1 575499089 352399022 /nfs/dbraw/zinc/39/90/22/352399022.db2.gz DQYUAPVUEJQXBO-UHFFFAOYSA-N 0 0 173.219 1.108 10 30 ADEERN O=C1C=C(N2CC[C@@H]3C[C@@H]3C2)CC1 575499124 352399095 /nfs/dbraw/zinc/39/90/95/352399095.db2.gz FFUIQWJVIGVZHK-RKDXNWHRSA-N 0 0 177.247 1.575 10 30 ADEERN O=C1C=C(N2CC[C@H]3C[C@H]3C2)CC1 575499123 352399346 /nfs/dbraw/zinc/39/93/46/352399346.db2.gz FFUIQWJVIGVZHK-IUCAKERBSA-N 0 0 177.247 1.575 10 30 ADEERN C#C[C@@H](O)CNc1ccccc1 575499638 352402043 /nfs/dbraw/zinc/40/20/43/352402043.db2.gz BGQYZFPXLNJAJO-SNVBAGLBSA-N 0 0 161.204 1.093 10 30 ADEERN N#CCC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 575499636 352402446 /nfs/dbraw/zinc/40/24/46/352402446.db2.gz BCPGMUICTRPJJN-JIGDXULJSA-N 0 0 149.193 1.515 10 30 ADEERN C#C[C@H](O)CNc1ccccc1 575499637 352402449 /nfs/dbraw/zinc/40/24/49/352402449.db2.gz BGQYZFPXLNJAJO-JTQLQIEISA-N 0 0 161.204 1.093 10 30 ADEERN C#CC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 575499769 352402917 /nfs/dbraw/zinc/40/29/17/352402917.db2.gz FJLTXINCAJAKRQ-JIGDXULJSA-N 0 0 134.178 1.235 10 30 ADEERN C#CCC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 575499739 352402938 /nfs/dbraw/zinc/40/29/38/352402938.db2.gz DVRLOHFNMCMHRT-BRPSZJMVSA-N 0 0 148.205 1.625 10 30 ADEERN C#CC(=O)N[C@]1(C)CC=CCC1 575499750 352403221 /nfs/dbraw/zinc/40/32/21/352403221.db2.gz KWRGJMXIWPLOLV-SNVBAGLBSA-N 0 0 163.220 1.235 10 30 ADEERN C#CC(=O)N[C@@]1(C)CC=CCC1 575499719 352403250 /nfs/dbraw/zinc/40/32/50/352403250.db2.gz KWRGJMXIWPLOLV-JTQLQIEISA-N 0 0 163.220 1.235 10 30 ADEERN CC#CC[C@]1(C=O)CCOC1(C)C 575499891 352403533 /nfs/dbraw/zinc/40/35/33/352403533.db2.gz GXRVFRFAVHLBKY-LLVKDONJSA-N 0 0 180.247 1.784 10 30 ADEERN C=C1CCN(c2ncccc2N)C1 575499873 352403610 /nfs/dbraw/zinc/40/36/10/352403610.db2.gz BJJSSZQIEDPJOU-UHFFFAOYSA-N 0 0 175.235 1.430 10 30 ADEERN CC#CC[C@@]1(C=O)CCOC1(C)C 575499896 352403645 /nfs/dbraw/zinc/40/36/45/352403645.db2.gz GXRVFRFAVHLBKY-NSHDSACASA-N 0 0 180.247 1.784 10 30 ADEERN C=C1CN(c2ncccc2N)C1 575499830 352403998 /nfs/dbraw/zinc/40/39/98/352403998.db2.gz BDKNNTITPATQST-UHFFFAOYSA-N 0 0 161.208 1.040 10 30 ADEERN C[C@@H](C#N)C(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 575499932 352404353 /nfs/dbraw/zinc/40/43/53/352404353.db2.gz IGVMNCZIZYYZOJ-RBXMUDONSA-N 0 0 163.220 1.761 10 30 ADEERN C=C1CN(c2ccccc2N)C1 575499941 352404370 /nfs/dbraw/zinc/40/43/70/352404370.db2.gz BVNZNECBWXSWAH-UHFFFAOYSA-N 0 0 160.220 1.645 10 30 ADEERN C=C1CN(c2cccc(N)c2C)C1 575499938 352404382 /nfs/dbraw/zinc/40/43/82/352404382.db2.gz BVIZNVPMJIKXSU-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN C[C@H](C#N)C(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 575499931 352404406 /nfs/dbraw/zinc/40/44/06/352404406.db2.gz IGVMNCZIZYYZOJ-HXFLIBJXSA-N 0 0 163.220 1.761 10 30 ADEERN C=C1CN(c2ncc(C)cc2N)C1 575499968 352404431 /nfs/dbraw/zinc/40/44/31/352404431.db2.gz CGIMZQIUPRSPRU-UHFFFAOYSA-N 0 0 175.235 1.348 10 30 ADEERN CC[C@]1(C=O)CCOC1(C)C 575499945 352404449 /nfs/dbraw/zinc/40/44/49/352404449.db2.gz IKTMRZFXPPXPLX-SECBINFHSA-N 0 0 156.225 1.781 10 30 ADEERN CC[C@@]1(C=O)CCOC1(C)C 575499958 352404512 /nfs/dbraw/zinc/40/45/12/352404512.db2.gz IKTMRZFXPPXPLX-VIFPVBQESA-N 0 0 156.225 1.781 10 30 ADEERN Cc1cnc(C(=O)/C=C/Cl)cn1 575500015 352404781 /nfs/dbraw/zinc/40/47/81/352404781.db2.gz BSZOXKQDPQWKDC-NSCUHMNNSA-N 0 0 182.610 1.720 10 30 ADEERN C=C1CN(C(=O)c2sccc2N)C1 575499984 352404822 /nfs/dbraw/zinc/40/48/22/352404822.db2.gz CLUCYFXKPMPNHJ-UHFFFAOYSA-N 0 0 194.259 1.342 10 30 ADEERN C=C1CCN(c2ncc(N)s2)C1 575500119 352405485 /nfs/dbraw/zinc/40/54/85/352405485.db2.gz DBHDAIGJGFNZJA-UHFFFAOYSA-N 0 0 181.264 1.492 10 30 ADEERN C=C1CN(c2csc(C=O)c2)C1 575500191 352405546 /nfs/dbraw/zinc/40/55/46/352405546.db2.gz DWNAPXVRMSHILM-UHFFFAOYSA-N 0 0 179.244 1.937 10 30 ADEERN C=C1CN(c2cccc(F)c2N)C1 575500180 352405667 /nfs/dbraw/zinc/40/56/67/352405667.db2.gz DPJQWJDCCIWDFT-UHFFFAOYSA-N 0 0 178.210 1.784 10 30 ADEERN O=C1C=CO[C@H]([C@H]2CCCCO2)C1 575500237 352405863 /nfs/dbraw/zinc/40/58/63/352405863.db2.gz JTMHBBINXGBSLQ-ZJUUUORDSA-N 0 0 182.219 1.427 10 30 ADEERN C=C1CN(c2ccc(N)cc2)C1 575500202 352405912 /nfs/dbraw/zinc/40/59/12/352405912.db2.gz FEWXRZXHEWESTN-UHFFFAOYSA-N 0 0 160.220 1.645 10 30 ADEERN CC1(C)OCC[C@]1(C=O)C1CC1 575500241 352405953 /nfs/dbraw/zinc/40/59/53/352405953.db2.gz JYSWODRNBCWHEO-JTQLQIEISA-N 0 0 168.236 1.781 10 30 ADEERN CC1(C)OCC[C@@]1(C=O)C1CC1 575500242 352405986 /nfs/dbraw/zinc/40/59/86/352405986.db2.gz JYSWODRNBCWHEO-SNVBAGLBSA-N 0 0 168.236 1.781 10 30 ADEERN O=C1C=CO[C@H]([C@@H]2CCCCO2)C1 575500233 352406139 /nfs/dbraw/zinc/40/61/39/352406139.db2.gz JTMHBBINXGBSLQ-UWVGGRQHSA-N 0 0 182.219 1.427 10 30 ADEERN O=C1C=CO[C@@H]([C@@H]2CCCCO2)C1 575500234 352406185 /nfs/dbraw/zinc/40/61/85/352406185.db2.gz JTMHBBINXGBSLQ-VHSXEESVSA-N 0 0 182.219 1.427 10 30 ADEERN O=C1C=CO[C@@H]([C@H]2CCCCO2)C1 575500230 352406213 /nfs/dbraw/zinc/40/62/13/352406213.db2.gz JTMHBBINXGBSLQ-NXEZZACHSA-N 0 0 182.219 1.427 10 30 ADEERN CNC=CC(=O)C1(Cl)CC1 575500449 352406625 /nfs/dbraw/zinc/40/66/25/352406625.db2.gz DXMWSWRZVHZAQS-GORDUTHDSA-N 0 0 159.616 1.060 10 30 ADEERN C=C1CN(c2nc(Cl)ncc2N)C1 575500660 352408328 /nfs/dbraw/zinc/40/83/28/352408328.db2.gz GZETXSWXXSVLQZ-UHFFFAOYSA-N 0 0 196.641 1.088 10 30 ADEERN C=C1CN(c2cc(N)ccc2C)C1 575500367 352406830 /nfs/dbraw/zinc/40/68/30/352406830.db2.gz GIGFMUQLLZMRNJ-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN CC(C)[C@H]1C[C@H](C=O)CO1 575500616 352407331 /nfs/dbraw/zinc/40/73/31/352407331.db2.gz GUQSZZSFKXFKAU-HTQZYQBOSA-N 0 0 142.198 1.246 10 30 ADEERN C#CC[C@@H](O)c1cccc(F)c1N 575500459 352407409 /nfs/dbraw/zinc/40/74/09/352407409.db2.gz FCIIVZWPCZXXMQ-SECBINFHSA-N 0 0 179.194 1.465 10 30 ADEERN C=C(Cl)CNc1cc[nH]c(=O)c1N 575500481 352407528 /nfs/dbraw/zinc/40/75/28/352407528.db2.gz SASLEHNSCDNZLV-UHFFFAOYSA-N 0 0 199.641 1.534 10 30 ADEERN C=C1CN(c2ccc(C=O)s2)C1 575500611 352407560 /nfs/dbraw/zinc/40/75/60/352407560.db2.gz GRQZQSIMOZCFEO-UHFFFAOYSA-N 0 0 179.244 1.937 10 30 ADEERN C#CC[C@H](O)c1cccc(F)c1N 575500462 352407645 /nfs/dbraw/zinc/40/76/45/352407645.db2.gz FCIIVZWPCZXXMQ-VIFPVBQESA-N 0 0 179.194 1.465 10 30 ADEERN O=C(C1=CCCO1)[C@@H]1C[C@@H]2C[C@@H]2C1 575500743 352407933 /nfs/dbraw/zinc/40/79/33/352407933.db2.gz OCRIXTJJIUYOHF-BRPSZJMVSA-N 0 0 178.231 1.906 10 30 ADEERN CC(C)[C@@H]1C[C@H](C=O)CO1 575500633 352407959 /nfs/dbraw/zinc/40/79/59/352407959.db2.gz GUQSZZSFKXFKAU-SFYZADRCSA-N 0 0 142.198 1.246 10 30 ADEERN CC1(C)OCC[C@@]1(C)C=O 575500667 352408047 /nfs/dbraw/zinc/40/80/47/352408047.db2.gz MQHXUYDBIUXRPU-QMMMGPOBSA-N 0 0 142.198 1.391 10 30 ADEERN CC1(C)OCC[C@]1(C)C=O 575500664 352408055 /nfs/dbraw/zinc/40/80/55/352408055.db2.gz MQHXUYDBIUXRPU-MRVPVSSYSA-N 0 0 142.198 1.391 10 30 ADEERN CC(=O)/C=C1/CO[C@H](C2CC2)C1 575500681 352408072 /nfs/dbraw/zinc/40/80/72/352408072.db2.gz HERZYOOGEHBFQC-GOJXHPMJSA-N 0 0 166.220 1.701 10 30 ADEERN N#C[C@@H]1CNc2c(F)cccc2O1 575500938 352409693 /nfs/dbraw/zinc/40/96/93/352409693.db2.gz WEPNFVHZLCRDBJ-ZCFIWIBFSA-N 0 0 178.166 1.522 10 30 ADEERN CC(=O)/C=C1/CO[C@@H](C2CC2)C1 575500682 352408334 /nfs/dbraw/zinc/40/83/34/352408334.db2.gz HERZYOOGEHBFQC-VMKBVTSJSA-N 0 0 166.220 1.701 10 30 ADEERN C[C@@H](C#N)N[C@@H]1C=CCC1 575500861 352408776 /nfs/dbraw/zinc/40/87/76/352408776.db2.gz YMLGSBVMKPVGMN-JGVFFNPUSA-N 0 0 136.198 1.207 10 30 ADEERN CC(C)[C@@H]1C[C@@H](C=O)CO1 575500635 352408414 /nfs/dbraw/zinc/40/84/14/352408414.db2.gz GUQSZZSFKXFKAU-YUMQZZPRSA-N 0 0 142.198 1.246 10 30 ADEERN CC(C)[C@H]1C[C@@H](C=O)CO1 575500632 352408486 /nfs/dbraw/zinc/40/84/86/352408486.db2.gz GUQSZZSFKXFKAU-JGVFFNPUSA-N 0 0 142.198 1.246 10 30 ADEERN C[C@@H](C#N)N[C@H]1C=CCC1 575500863 352408831 /nfs/dbraw/zinc/40/88/31/352408831.db2.gz YMLGSBVMKPVGMN-YUMQZZPRSA-N 0 0 136.198 1.207 10 30 ADEERN C[C@H](C#N)N[C@H]1C=CCC1 575500862 352408826 /nfs/dbraw/zinc/40/88/26/352408826.db2.gz YMLGSBVMKPVGMN-SFYZADRCSA-N 0 0 136.198 1.207 10 30 ADEERN C[C@H](C#N)N[C@@H]1C=CCC1 575500859 352408972 /nfs/dbraw/zinc/40/89/72/352408972.db2.gz YMLGSBVMKPVGMN-HTQZYQBOSA-N 0 0 136.198 1.207 10 30 ADEERN CN(C)/C=C/C(=O)C1(Cl)CC1 575500911 352409443 /nfs/dbraw/zinc/40/94/43/352409443.db2.gz QHKRJWLQQIOOEB-ZZXKWVIFSA-N 0 0 173.643 1.402 10 30 ADEERN CC#CC[C@H](O)c1ncccc1N 575501021 352409480 /nfs/dbraw/zinc/40/94/80/352409480.db2.gz JAMKDQVQVDPUDV-VIFPVBQESA-N 0 0 176.219 1.111 10 30 ADEERN CC#CC[C@@H](O)c1ncccc1N 575501020 352409530 /nfs/dbraw/zinc/40/95/30/352409530.db2.gz JAMKDQVQVDPUDV-SECBINFHSA-N 0 0 176.219 1.111 10 30 ADEERN N#C[C@H]1CNc2c(F)cccc2O1 575500927 352409796 /nfs/dbraw/zinc/40/97/96/352409796.db2.gz WEPNFVHZLCRDBJ-LURJTMIESA-N 0 0 178.166 1.522 10 30 ADEERN C=C1CN(c2ccc(F)cc2N)C1 575501088 352410278 /nfs/dbraw/zinc/41/02/78/352410278.db2.gz IMLVBZLQFBCGFE-UHFFFAOYSA-N 0 0 178.210 1.784 10 30 ADEERN C=C1CN(c2ccc(C=O)o2)C1 575501095 352410381 /nfs/dbraw/zinc/41/03/81/352410381.db2.gz IPIHLWNKNMXCJM-UHFFFAOYSA-N 0 0 163.176 1.468 10 30 ADEERN C=C1CCN(c2cccnc2N)C1 575501120 352410421 /nfs/dbraw/zinc/41/04/21/352410421.db2.gz JGAAHTZKPMZZFK-UHFFFAOYSA-N 0 0 175.235 1.430 10 30 ADEERN O=C(C1=COCC1)[C@@H]1C[C@@H]2C[C@@H]2C1 575501243 352410854 /nfs/dbraw/zinc/41/08/54/352410854.db2.gz VNGDRQUJFAUSHI-MYJAWHEDSA-N 0 0 178.231 1.906 10 30 ADEERN C[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 575501263 352410892 /nfs/dbraw/zinc/41/08/92/352410892.db2.gz VPICDHZSXQIOQM-RBXMUDONSA-N 0 0 178.235 1.061 10 30 ADEERN C[C@H](C#N)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 575501244 352411080 /nfs/dbraw/zinc/41/10/80/352411080.db2.gz VPICDHZSXQIOQM-HXFLIBJXSA-N 0 0 178.235 1.061 10 30 ADEERN C=CC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 575501319 352411154 /nfs/dbraw/zinc/41/11/54/352411154.db2.gz YBIFPNGSBQQEHQ-JIGDXULJSA-N 0 0 136.194 1.788 10 30 ADEERN C=C1CN(c2ncccc2C=O)C1 575501449 352411738 /nfs/dbraw/zinc/41/17/38/352411738.db2.gz LQCWACPSNYSHFF-UHFFFAOYSA-N 0 0 174.203 1.270 10 30 ADEERN Cc1nnsc1C(=O)/C=C/Cl 575501445 352411783 /nfs/dbraw/zinc/41/17/83/352411783.db2.gz LQGXZZDJFMPLAL-NSCUHMNNSA-N 0 0 188.639 1.782 10 30 ADEERN C#C[C@@H](O)c1cccc(F)c1N 575501491 352412568 /nfs/dbraw/zinc/41/25/68/352412568.db2.gz MMLWWRAHQAZVIP-MRVPVSSYSA-N 0 0 165.167 1.075 10 30 ADEERN C=C1CN(c2ccc(N)c(N)c2)C1 575501555 352412619 /nfs/dbraw/zinc/41/26/19/352412619.db2.gz MWIJPKHMTOINIP-UHFFFAOYSA-N 0 0 175.235 1.227 10 30 ADEERN C#C[C@H](O)c1cccc(F)c1N 575501492 352412646 /nfs/dbraw/zinc/41/26/46/352412646.db2.gz MMLWWRAHQAZVIP-QMMMGPOBSA-N 0 0 165.167 1.075 10 30 ADEERN C=C1CN(c2ccc(N)cc2C)C1 575501506 352412767 /nfs/dbraw/zinc/41/27/67/352412767.db2.gz MGPFMJOFVPULFN-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN C=C1CN(c2nc(Cl)ccc2N)C1 575501688 352413468 /nfs/dbraw/zinc/41/34/68/352413468.db2.gz NSTFHPOOTBOMNK-UHFFFAOYSA-N 0 0 195.653 1.693 10 30 ADEERN C=C1CN(c2cc(N)cc(F)c2)C1 575501821 352414221 /nfs/dbraw/zinc/41/42/21/352414221.db2.gz OCRJPTQQEOHNJW-UHFFFAOYSA-N 0 0 178.210 1.784 10 30 ADEERN C#C[C@@H](O)c1cc(C)ccc1N 575501866 352414227 /nfs/dbraw/zinc/41/42/27/352414227.db2.gz QTERBFSGHSHNGG-SNVBAGLBSA-N 0 0 161.204 1.244 10 30 ADEERN C#C[C@H](O)c1cc(C)ccc1N 575501865 352414323 /nfs/dbraw/zinc/41/43/23/352414323.db2.gz QTERBFSGHSHNGG-JTQLQIEISA-N 0 0 161.204 1.244 10 30 ADEERN C=C1CN(C(=O)c2cc(N)cs2)C1 575501931 352414549 /nfs/dbraw/zinc/41/45/49/352414549.db2.gz PMOOTFBHMQZQQF-UHFFFAOYSA-N 0 0 194.259 1.342 10 30 ADEERN C=C(C)[C@H](O)c1ncccc1N 575501986 352414566 /nfs/dbraw/zinc/41/45/66/352414566.db2.gz RSLYELICBIJCFB-VIFPVBQESA-N 0 0 164.208 1.273 10 30 ADEERN C=C1CN(c2cc(F)ccc2N)C1 575501900 352414588 /nfs/dbraw/zinc/41/45/88/352414588.db2.gz OZGLZQVTIRXJLT-UHFFFAOYSA-N 0 0 178.210 1.784 10 30 ADEERN C=C(C)[C@@H](O)c1ncccc1N 575501985 352414824 /nfs/dbraw/zinc/41/48/24/352414824.db2.gz RSLYELICBIJCFB-SECBINFHSA-N 0 0 164.208 1.273 10 30 ADEERN C=CC(=O)c1scc2c1OCCO2 575502022 352415562 /nfs/dbraw/zinc/41/55/62/352415562.db2.gz LVUVPQLJBFAMQB-UHFFFAOYSA-N 0 0 196.227 1.888 10 30 ADEERN CC(=O)/C=C1\CO[C@@H](C(C)C)C1 575502139 352415987 /nfs/dbraw/zinc/41/59/87/352415987.db2.gz RENIUEQRIFHETF-ZUYFITGHSA-N 0 0 168.236 1.947 10 30 ADEERN C=C1CN(c2cc(C)ccc2N)C1 575502228 352415993 /nfs/dbraw/zinc/41/59/93/352415993.db2.gz TXYDQCLVRDRXEE-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN C=C1CN(Cc2cccc(N)c2)C1 575502216 352416156 /nfs/dbraw/zinc/41/61/56/352416156.db2.gz SZUACKWZIBOBRB-UHFFFAOYSA-N 0 0 174.247 1.641 10 30 ADEERN CC(=O)/C=C1\CO[C@H](C(C)C)C1 575502136 352416276 /nfs/dbraw/zinc/41/62/76/352416276.db2.gz RENIUEQRIFHETF-FWAPLPHYSA-N 0 0 168.236 1.947 10 30 ADEERN CC(=O)/C=C1/CO[C@H](C(C)C)C1 575502137 352416326 /nfs/dbraw/zinc/41/63/26/352416326.db2.gz RENIUEQRIFHETF-LLGDCAAFSA-N 0 0 168.236 1.947 10 30 ADEERN CC(=O)/C=C1/CO[C@@H](C(C)C)C1 575502138 352416373 /nfs/dbraw/zinc/41/63/73/352416373.db2.gz RENIUEQRIFHETF-WXLQGSQKSA-N 0 0 168.236 1.947 10 30 ADEERN C=C1CN(c2ccc(C=O)cc2)C1 575502194 352416393 /nfs/dbraw/zinc/41/63/93/352416393.db2.gz SRDWVOLVKAEIBP-UHFFFAOYSA-N 0 0 173.215 1.875 10 30 ADEERN C=C1CN(c2ncnc(Cl)c2N)C1 575502496 352417567 /nfs/dbraw/zinc/41/75/67/352417567.db2.gz WFYCHJYLZFYQEI-UHFFFAOYSA-N 0 0 196.641 1.088 10 30 ADEERN C=C1CN(c2c(C)cccc2N)C1 575502438 352417611 /nfs/dbraw/zinc/41/76/11/352417611.db2.gz VHQFIADIWOSVCT-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN C=C1CN(c2ncc(N)cc2C)C1 575502453 352417651 /nfs/dbraw/zinc/41/76/51/352417651.db2.gz VNMLZWJYBRJCFG-UHFFFAOYSA-N 0 0 175.235 1.348 10 30 ADEERN C=C1CN(c2ccc(C)c(N)c2)C1 575502528 352417714 /nfs/dbraw/zinc/41/77/14/352417714.db2.gz WOHQHUGHXOZDNF-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN O=CCc1scc2c1OCCO2 575502712 352418329 /nfs/dbraw/zinc/41/83/29/352418329.db2.gz WBAMKCQCBCKTFZ-UHFFFAOYSA-N 0 0 184.216 1.261 10 30 ADEERN C=C1CN(c2cc(C)cc(N)c2)C1 575502794 352418729 /nfs/dbraw/zinc/41/87/29/352418729.db2.gz XNSOEDGMZXCUFG-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN C=C1CN(c2ccc(N)cc2F)C1 575502769 352418779 /nfs/dbraw/zinc/41/87/79/352418779.db2.gz XHUCIZKJZXQGCS-UHFFFAOYSA-N 0 0 178.210 1.784 10 30 ADEERN C=C1CN(c2cccc(C)c2N)C1 575502956 352419487 /nfs/dbraw/zinc/41/94/87/352419487.db2.gz YPPVGKKPPSUFEH-UHFFFAOYSA-N 0 0 174.247 1.953 10 30 ADEERN C=C1CN(c2c(N)cccc2F)C1 575502981 352419515 /nfs/dbraw/zinc/41/95/15/352419515.db2.gz ZLUMXULJGAUQBG-UHFFFAOYSA-N 0 0 178.210 1.784 10 30 ADEERN C=C1CN(c2ccc(N)cn2)C1 575503016 352419988 /nfs/dbraw/zinc/41/99/88/352419988.db2.gz ZWLBAVZVVUGBQS-UHFFFAOYSA-N 0 0 161.208 1.040 10 30 ADEERN CC[C@H](C#N)N[C@H]1C=CCC1 575503170 352420803 /nfs/dbraw/zinc/42/08/03/352420803.db2.gz DXOPIGQWUJXYMX-BDAKNGLRSA-N 0 0 150.225 1.597 10 30 ADEERN CC[C@H](C#N)N[C@@H]1C=CCC1 575503173 352420814 /nfs/dbraw/zinc/42/08/14/352420814.db2.gz DXOPIGQWUJXYMX-RKDXNWHRSA-N 0 0 150.225 1.597 10 30 ADEERN CC[C@@H](C#N)N[C@H]1C=CCC1 575503172 352421032 /nfs/dbraw/zinc/42/10/32/352421032.db2.gz DXOPIGQWUJXYMX-IUCAKERBSA-N 0 0 150.225 1.597 10 30 ADEERN N#CC1(C(=O)N[C@H]2C=CCC2)CC1 575503241 352421847 /nfs/dbraw/zinc/42/18/47/352421847.db2.gz HYZJBDHKWYDVRB-QMMMGPOBSA-N 0 0 176.219 1.125 10 30 ADEERN C[C@H](S)C(=O)N[C@H]1C=CCC1 575503420 352422046 /nfs/dbraw/zinc/42/20/46/352422046.db2.gz OYPJHGIWGAOBCD-BQBZGAKWSA-N 0 0 171.265 1.140 10 30 ADEERN C[C@@H](S)C(=O)N[C@H]1C=CCC1 575503423 352422127 /nfs/dbraw/zinc/42/21/27/352422127.db2.gz OYPJHGIWGAOBCD-RQJHMYQMSA-N 0 0 171.265 1.140 10 30 ADEERN O=C(CCS)N[C@H]1C=CCC1 575503363 352422269 /nfs/dbraw/zinc/42/22/69/352422269.db2.gz MZVLXXORONYLHF-ZETCQYMHSA-N 0 0 171.265 1.141 10 30 ADEERN O=C(CCS)N[C@@H]1C=CCC1 575503362 352422330 /nfs/dbraw/zinc/42/23/30/352422330.db2.gz MZVLXXORONYLHF-SSDOTTSWSA-N 0 0 171.265 1.141 10 30 ADEERN C[C@H](S)C(=O)N[C@@H]1C=CCC1 575503421 352422508 /nfs/dbraw/zinc/42/25/08/352422508.db2.gz OYPJHGIWGAOBCD-NKWVEPMBSA-N 0 0 171.265 1.140 10 30 ADEERN C[C@@H](S)C(=O)N[C@@H]1C=CCC1 575503422 352422540 /nfs/dbraw/zinc/42/25/40/352422540.db2.gz OYPJHGIWGAOBCD-RNFRBKRXSA-N 0 0 171.265 1.140 10 30 ADEERN C=C1CN(Cc2ccccc2N)C1 575503523 352422991 /nfs/dbraw/zinc/42/29/91/352422991.db2.gz TXUAQQXOGHYIFR-UHFFFAOYSA-N 0 0 174.247 1.641 10 30 ADEERN C=C1CN(Cc2ccc(N)cn2)C1 575503532 352423063 /nfs/dbraw/zinc/42/30/63/352423063.db2.gz UFCVZXXAETZNCX-UHFFFAOYSA-N 0 0 175.235 1.036 10 30 ADEERN C[C@H]1c2ccccc2C[C@]1(N)C#N 575503664 352423689 /nfs/dbraw/zinc/42/36/89/352423689.db2.gz XIUQGLVUCMIYOU-KWQFWETISA-N 0 0 172.231 1.567 10 30 ADEERN C[C@H]1c2ccccc2C[C@@]1(N)C#N 575503659 352423778 /nfs/dbraw/zinc/42/37/78/352423778.db2.gz XIUQGLVUCMIYOU-GZMMTYOYSA-N 0 0 172.231 1.567 10 30 ADEERN C=C1CN(Cc2ncccc2N)C1 575503648 352423841 /nfs/dbraw/zinc/42/38/41/352423841.db2.gz XEHNLPOPVARSDJ-UHFFFAOYSA-N 0 0 175.235 1.036 10 30 ADEERN C[C@@H]1c2ccccc2C[C@@]1(N)C#N 575503665 352424058 /nfs/dbraw/zinc/42/40/58/352424058.db2.gz XIUQGLVUCMIYOU-LDYMZIIASA-N 0 0 172.231 1.567 10 30 ADEERN C[C@@H]1c2ccccc2C[C@]1(N)C#N 575503663 352424111 /nfs/dbraw/zinc/42/41/11/352424111.db2.gz XIUQGLVUCMIYOU-KCJUWKMLSA-N 0 0 172.231 1.567 10 30 ADEERN CN[C@H](C#N)CC(F)(F)F 575504035 352425385 /nfs/dbraw/zinc/42/53/85/352425385.db2.gz CTKCFYIXTSROQM-BYPYZUCNSA-N 0 0 152.119 1.050 10 30 ADEERN CN[C@@H](C#N)CC(F)(F)F 575504041 352425553 /nfs/dbraw/zinc/42/55/53/352425553.db2.gz CTKCFYIXTSROQM-SCSAIBSYSA-N 0 0 152.119 1.050 10 30 ADEERN C[C@@](O)(C=O)CC1CC=CC1 575504259 352425846 /nfs/dbraw/zinc/42/58/46/352425846.db2.gz GCHJCYGRGSJYJN-VIFPVBQESA-N 0 0 154.209 1.293 10 30 ADEERN C[C@](O)(C=O)CC1CC=CC1 575504257 352425881 /nfs/dbraw/zinc/42/58/81/352425881.db2.gz GCHJCYGRGSJYJN-SECBINFHSA-N 0 0 154.209 1.293 10 30 ADEERN O=C[C@@H]1C[C@@H]2C[C@@H]2C1 575504198 352426018 /nfs/dbraw/zinc/42/60/18/352426018.db2.gz FJCKHVMOZVPJID-POBXSPIYSA-N 0 0 110.156 1.231 10 30 ADEERN C=C1CCCN(c2ncc(N)s2)C1 575504303 352426779 /nfs/dbraw/zinc/42/67/79/352426779.db2.gz GPBIXCLPJUHBPE-UHFFFAOYSA-N 0 0 195.291 1.882 10 30 ADEERN Cc1cccnc1SCC=O 575504468 352427794 /nfs/dbraw/zinc/42/77/94/352427794.db2.gz KDPGNWFWBSOMSE-UHFFFAOYSA-N 0 0 167.233 1.681 10 30 ADEERN C[C@@H](C(=O)CC#N)C1CCC1 575504746 352428146 /nfs/dbraw/zinc/42/81/46/352428146.db2.gz NGRWPXVOIQCYLN-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN C[C@H](C(=O)CC#N)C1CCC1 575504747 352428273 /nfs/dbraw/zinc/42/82/73/352428273.db2.gz NGRWPXVOIQCYLN-ZETCQYMHSA-N 0 0 151.209 1.905 10 30 ADEERN N#C[C@@]1(CC2CC=CC2)CCCN1 575505048 352429533 /nfs/dbraw/zinc/42/95/33/352429533.db2.gz RLEJAYXCFPCQKY-NSHDSACASA-N 0 0 176.263 1.988 10 30 ADEERN N#C[C@]1(CC2CC=CC2)CCCN1 575505040 352429620 /nfs/dbraw/zinc/42/96/20/352429620.db2.gz RLEJAYXCFPCQKY-LLVKDONJSA-N 0 0 176.263 1.988 10 30 ADEERN C#CC(=O)[C@@H](C)C1CCC1 575505198 352430080 /nfs/dbraw/zinc/43/00/80/352430080.db2.gz VPNXFYRSHJRPGN-ZETCQYMHSA-N 0 0 136.194 1.625 10 30 ADEERN C#CC(=O)[C@H](C)C1CCC1 575505197 352430239 /nfs/dbraw/zinc/43/02/39/352430239.db2.gz VPNXFYRSHJRPGN-SSDOTTSWSA-N 0 0 136.194 1.625 10 30 ADEERN C#CC(=O)[C@@H](OC)C1CCC1 575505206 352430288 /nfs/dbraw/zinc/43/02/88/352430288.db2.gz VSQOFPKEZZRHMX-VIFPVBQESA-N 0 0 152.193 1.004 10 30 ADEERN C#CC(=O)[C@H](OC)C1CCC1 575505203 352430475 /nfs/dbraw/zinc/43/04/75/352430475.db2.gz VSQOFPKEZZRHMX-SECBINFHSA-N 0 0 152.193 1.004 10 30 ADEERN C=C1CN(Cc2cccc(N)n2)C1 575505374 352430809 /nfs/dbraw/zinc/43/08/09/352430809.db2.gz ZNEMQCZCBTXGGG-UHFFFAOYSA-N 0 0 175.235 1.036 10 30 ADEERN C#C[C@H](N)c1csc(C(C)C)n1 575505709 352431615 /nfs/dbraw/zinc/43/16/15/352431615.db2.gz SCSMILHHAPZCPF-ZETCQYMHSA-N 0 0 180.276 1.900 10 30 ADEERN C#C[C@@H](N)c1csc(C(C)C)n1 575505708 352431727 /nfs/dbraw/zinc/43/17/27/352431727.db2.gz SCSMILHHAPZCPF-SSDOTTSWSA-N 0 0 180.276 1.900 10 30 ADEERN Cn1c(C(=O)CC#N)cnc1Cl 575505968 352433154 /nfs/dbraw/zinc/43/31/54/352433154.db2.gz BHOIWCZBDVJJRK-UHFFFAOYSA-N 0 0 183.598 1.170 10 30 ADEERN Cn1ncc(Cl)c1C(=O)CC#N 575505956 352433227 /nfs/dbraw/zinc/43/32/27/352433227.db2.gz BEEWNRHOCBCZJC-UHFFFAOYSA-N 0 0 183.598 1.170 10 30 ADEERN C#CC[C@@H](O)c1cc(Cl)ccc1N 575506308 352434393 /nfs/dbraw/zinc/43/43/93/352434393.db2.gz ZNDXZIYZGOGNPN-SNVBAGLBSA-N 0 0 195.649 1.979 10 30 ADEERN C#CC[C@H](O)c1cc(Cl)ccc1N 575506306 352434637 /nfs/dbraw/zinc/43/46/37/352434637.db2.gz ZNDXZIYZGOGNPN-JTQLQIEISA-N 0 0 195.649 1.979 10 30 ADEERN CC1CN(C2=CC(=O)CC2)C1 575506419 352435523 /nfs/dbraw/zinc/43/55/23/352435523.db2.gz IMQCQEVCNPIJTF-UHFFFAOYSA-N 0 0 151.209 1.185 10 30 ADEERN CC1CN(c2cc(N)c(C#N)s2)C1 575506514 352435937 /nfs/dbraw/zinc/43/59/37/352435937.db2.gz KXCNWUKLCJREDQ-UHFFFAOYSA-N 0 0 193.275 1.658 10 30 ADEERN C=C1CN(c2ncnc(N)c2Cl)C1 575506645 352436502 /nfs/dbraw/zinc/43/65/02/352436502.db2.gz ASZJLHSGAQFGEW-UHFFFAOYSA-N 0 0 196.641 1.088 10 30 ADEERN C#CCC(=O)c1cnc(Cl)n1C 575506707 352436724 /nfs/dbraw/zinc/43/67/24/352436724.db2.gz HFELNMJHGHZUBO-UHFFFAOYSA-N 0 0 182.610 1.280 10 30 ADEERN CC[C@@H]1C/C(=C/C(C)=O)CO1 575506859 352438330 /nfs/dbraw/zinc/43/83/30/352438330.db2.gz CKFFARQEQMXNBV-USYJTPIQSA-N 0 0 154.209 1.701 10 30 ADEERN CC[C@H]1C/C(=C/C(C)=O)CO1 575506852 352438341 /nfs/dbraw/zinc/43/83/41/352438341.db2.gz CKFFARQEQMXNBV-OTOXVQDCSA-N 0 0 154.209 1.701 10 30 ADEERN CC[C@@H]1C/C(=C\C(C)=O)CO1 575506861 352438527 /nfs/dbraw/zinc/43/85/27/352438527.db2.gz CKFFARQEQMXNBV-VGANXODHSA-N 0 0 154.209 1.701 10 30 ADEERN CC[C@H]1C/C(=C\C(C)=O)CO1 575506856 352438600 /nfs/dbraw/zinc/43/86/00/352438600.db2.gz CKFFARQEQMXNBV-SGDMMICCSA-N 0 0 154.209 1.701 10 30 ADEERN C[C@H](CF)Nc1nccc(C#N)n1 575507119 352440030 /nfs/dbraw/zinc/44/00/30/352440030.db2.gz SJNUJCUJFWSYEF-ZCFIWIBFSA-N 0 0 180.186 1.118 10 30 ADEERN C[C@@H](CF)Nc1nccc(C#N)n1 575507118 352440196 /nfs/dbraw/zinc/44/01/96/352440196.db2.gz SJNUJCUJFWSYEF-LURJTMIESA-N 0 0 180.186 1.118 10 30 ADEERN CC[C@@H]1C[C@]2(CC[C@H](C=O)O2)CO1 575507382 352440621 /nfs/dbraw/zinc/44/06/21/352440621.db2.gz FDHPTZMKNSZKIB-OPRDCNLKSA-N 0 0 184.235 1.302 10 30 ADEERN C=C1CCN(C2=CC(=O)CC2)C1 575507351 352440878 /nfs/dbraw/zinc/44/08/78/352440878.db2.gz DUCLEFGDBQYRQY-UHFFFAOYSA-N 0 0 163.220 1.495 10 30 ADEERN CC[C@@H]1C[C@]2(CC[C@@H](C=O)O2)CO1 575507380 352440916 /nfs/dbraw/zinc/44/09/16/352440916.db2.gz FDHPTZMKNSZKIB-KXUCPTDWSA-N 0 0 184.235 1.302 10 30 ADEERN CC[C@@H]1C[C@@]2(CC[C@H](C=O)O2)CO1 575507378 352441002 /nfs/dbraw/zinc/44/10/02/352441002.db2.gz FDHPTZMKNSZKIB-BBBLOLIVSA-N 0 0 184.235 1.302 10 30 ADEERN CC[C@@H]1C[C@@]2(CC[C@@H](C=O)O2)CO1 575507389 352441029 /nfs/dbraw/zinc/44/10/29/352441029.db2.gz FDHPTZMKNSZKIB-UTLUCORTSA-N 0 0 184.235 1.302 10 30 ADEERN C=C(C)C(=O)c1cnc(Cl)n1C 575507713 352442900 /nfs/dbraw/zinc/44/29/00/352442900.db2.gz MPMLWBRNANXSHV-UHFFFAOYSA-N 0 0 184.626 1.832 10 30 ADEERN C#CC(=O)c1occc1Br 575507696 352442944 /nfs/dbraw/zinc/44/29/44/352442944.db2.gz MKJFSOJAACUBDP-UHFFFAOYSA-N 0 0 199.003 1.858 10 30 ADEERN C[C@H](C#N)C(=O)c1cnc(Cl)n1C 575507687 352443212 /nfs/dbraw/zinc/44/32/12/352443212.db2.gz MAEMJHQODKNDDI-RXMQYKEDSA-N 0 0 197.625 1.416 10 30 ADEERN C[C@@H](C#N)C(=O)c1cnc(Cl)n1C 575507688 352443238 /nfs/dbraw/zinc/44/32/38/352443238.db2.gz MAEMJHQODKNDDI-YFKPBYRVSA-N 0 0 197.625 1.416 10 30 ADEERN CC#CCC(=O)c1cnc(Cl)n1C 575507682 352443353 /nfs/dbraw/zinc/44/33/53/352443353.db2.gz LYRCJYPIHXBDCS-UHFFFAOYSA-N 0 0 196.637 1.670 10 30 ADEERN C[C@@H](C#N)C(=O)c1c(Cl)cnn1C 575507806 352443698 /nfs/dbraw/zinc/44/36/98/352443698.db2.gz NMBSHEYVNCILBH-YFKPBYRVSA-N 0 0 197.625 1.416 10 30 ADEERN C[C@H](C#N)C(=O)c1c(Cl)cnn1C 575507802 352443936 /nfs/dbraw/zinc/44/39/36/352443936.db2.gz NMBSHEYVNCILBH-RXMQYKEDSA-N 0 0 197.625 1.416 10 30 ADEERN C=C1CN(c2ccc(C(C)=O)o2)C1 575507988 352444611 /nfs/dbraw/zinc/44/46/11/352444611.db2.gz GRTVXZNXCPOZMA-UHFFFAOYSA-N 0 0 177.203 1.858 10 30 ADEERN C[C@H]1CN([C@@H](C)C=O)CC(C)(C)O1 575508168 352445157 /nfs/dbraw/zinc/44/51/57/352445157.db2.gz HKYAJLGQUZIGTI-IUCAKERBSA-N 0 0 185.267 1.073 10 30 ADEERN C/C=C/C(=O)c1cnc(Cl)n1C 575508181 352445165 /nfs/dbraw/zinc/44/51/65/352445165.db2.gz ORPDEMBWVNNMOS-ONEGZZNKSA-N 0 0 184.626 1.832 10 30 ADEERN C[C@H]1CN([C@H](C)C=O)CC(C)(C)O1 575508166 352445173 /nfs/dbraw/zinc/44/51/73/352445173.db2.gz HKYAJLGQUZIGTI-BDAKNGLRSA-N 0 0 185.267 1.073 10 30 ADEERN CC(C)S[C@@H](C)[C@H](N)C#N 575508162 352445267 /nfs/dbraw/zinc/44/52/67/352445267.db2.gz HIAFPRAWCNPATJ-NKWVEPMBSA-N 0 0 158.270 1.367 10 30 ADEERN CC(C)S[C@H](C)[C@H](N)C#N 575508163 352445280 /nfs/dbraw/zinc/44/52/80/352445280.db2.gz HIAFPRAWCNPATJ-RNFRBKRXSA-N 0 0 158.270 1.367 10 30 ADEERN C[C@@H](C=O)N1C[C@@H](C)OC(C)(C)C1 575508167 352445459 /nfs/dbraw/zinc/44/54/59/352445459.db2.gz HKYAJLGQUZIGTI-DTWKUNHWSA-N 0 0 185.267 1.073 10 30 ADEERN C[C@@H]1CN([C@H](C)C=O)CC(C)(C)O1 575508171 352445468 /nfs/dbraw/zinc/44/54/68/352445468.db2.gz HKYAJLGQUZIGTI-RKDXNWHRSA-N 0 0 185.267 1.073 10 30 ADEERN CC(C)S[C@H](C)[C@@H](N)C#N 575508165 352445508 /nfs/dbraw/zinc/44/55/08/352445508.db2.gz HIAFPRAWCNPATJ-RQJHMYQMSA-N 0 0 158.270 1.367 10 30 ADEERN CC(C)S[C@@H](C)[C@@H](N)C#N 575508158 352445539 /nfs/dbraw/zinc/44/55/39/352445539.db2.gz HIAFPRAWCNPATJ-BQBZGAKWSA-N 0 0 158.270 1.367 10 30 ADEERN Cn1c(CCC=O)cnc1Cl 575508264 352446144 /nfs/dbraw/zinc/44/61/44/352446144.db2.gz PKWFXYPOZMNMMB-UHFFFAOYSA-N 0 0 172.615 1.205 10 30 ADEERN CC#CCC(=O)c1c(Cl)cnn1C 575508358 352446986 /nfs/dbraw/zinc/44/69/86/352446986.db2.gz PTXRVVSOTQMBIG-UHFFFAOYSA-N 0 0 196.637 1.670 10 30 ADEERN C[C@H](C=O)N1CCSC(C)(C)C1 575508572 352448228 /nfs/dbraw/zinc/44/82/28/352448228.db2.gz JIQJMEVMQGJLSL-MRVPVSSYSA-N 0 0 187.308 1.401 10 30 ADEERN C[C@@H](C=O)N1CCSC(C)(C)C1 575508573 352448404 /nfs/dbraw/zinc/44/84/04/352448404.db2.gz JIQJMEVMQGJLSL-QMMMGPOBSA-N 0 0 187.308 1.401 10 30 ADEERN C#CCC(=O)c1c(Cl)cnn1C 575508693 352448946 /nfs/dbraw/zinc/44/89/46/352448946.db2.gz RVAAWYYTUGKTNY-UHFFFAOYSA-N 0 0 182.610 1.280 10 30 ADEERN C[C@H]([C@H](N)C#N)N1CCCCCC1 575508739 352449085 /nfs/dbraw/zinc/44/90/85/352449085.db2.gz KOTOXLCHEJGPDG-NXEZZACHSA-N 0 0 181.283 1.102 10 30 ADEERN C=C[C@H](O)c1ccc2c(c1)CCN2 575508777 352449745 /nfs/dbraw/zinc/44/97/45/352449745.db2.gz RHTLFFBPRCNZAM-NSHDSACASA-N 0 0 175.231 1.874 10 30 ADEERN C[C@@H]([C@@H](N)C#N)N1CCCCCC1 575508945 352450400 /nfs/dbraw/zinc/45/04/00/352450400.db2.gz KOTOXLCHEJGPDG-UWVGGRQHSA-N 0 0 181.283 1.102 10 30 ADEERN C=C[C@@H](O)c1ccc2c(c1)CCN2 575508774 352449858 /nfs/dbraw/zinc/44/98/58/352449858.db2.gz RHTLFFBPRCNZAM-LLVKDONJSA-N 0 0 175.231 1.874 10 30 ADEERN C[C@@H]([C@H](N)C#N)N1CCCCCC1 575508946 352450415 /nfs/dbraw/zinc/45/04/15/352450415.db2.gz KOTOXLCHEJGPDG-VHSXEESVSA-N 0 0 181.283 1.102 10 30 ADEERN C[C@H]([C@@H](N)C#N)N1CCCCCC1 575508947 352450501 /nfs/dbraw/zinc/45/05/01/352450501.db2.gz KOTOXLCHEJGPDG-ZJUUUORDSA-N 0 0 181.283 1.102 10 30 ADEERN C=C1CCN(C(=O)NC2CCC2)C1 575508992 352450506 /nfs/dbraw/zinc/45/05/06/352450506.db2.gz LMGFIFJIROTQNI-UHFFFAOYSA-N 0 0 180.251 1.510 10 30 ADEERN C=C1CN(C(=O)NC(C)(C)C)C1 575508955 352450553 /nfs/dbraw/zinc/45/05/53/352450553.db2.gz KRWGKQVEPASKRC-UHFFFAOYSA-N 0 0 168.240 1.366 10 30 ADEERN CC[C@@H]1C[C@@]2(CO1)CC(=O)C=CO2 575509023 352451248 /nfs/dbraw/zinc/45/12/48/352451248.db2.gz LQEFRSOYZYGFAP-NXEZZACHSA-N 0 0 182.219 1.427 10 30 ADEERN CC[C@H]1C[C@]2(CO1)CC(=O)C=CO2 575509027 352451412 /nfs/dbraw/zinc/45/14/12/352451412.db2.gz LQEFRSOYZYGFAP-UWVGGRQHSA-N 0 0 182.219 1.427 10 30 ADEERN CC[C@H]1C[C@@]2(CO1)CC(=O)C=CO2 575509029 352451460 /nfs/dbraw/zinc/45/14/60/352451460.db2.gz LQEFRSOYZYGFAP-VHSXEESVSA-N 0 0 182.219 1.427 10 30 ADEERN CC[C@@H]1C[C@]2(CO1)CC(=O)C=CO2 575509032 352451511 /nfs/dbraw/zinc/45/15/11/352451511.db2.gz LQEFRSOYZYGFAP-ZJUUUORDSA-N 0 0 182.219 1.427 10 30 ADEERN C=C1CN(C2=CC(=O)CC2)C1 575509413 352453095 /nfs/dbraw/zinc/45/30/95/352453095.db2.gz MYZHDFNFTHQVBC-UHFFFAOYSA-N 0 0 149.193 1.105 10 30 ADEERN C#C[C@H](O)c1cc(F)ccc1N 575509427 352453149 /nfs/dbraw/zinc/45/31/49/352453149.db2.gz YDJPXVYZATXWHF-VIFPVBQESA-N 0 0 165.167 1.075 10 30 ADEERN C#C[C@@H](O)c1cc(F)ccc1N 575509426 352453312 /nfs/dbraw/zinc/45/33/12/352453312.db2.gz YDJPXVYZATXWHF-SECBINFHSA-N 0 0 165.167 1.075 10 30 ADEERN C=CC(=O)c1cnc(Cl)n1C 575509669 352454554 /nfs/dbraw/zinc/45/45/54/352454554.db2.gz YTYFKVAGPIROJJ-UHFFFAOYSA-N 0 0 170.599 1.442 10 30 ADEERN C=CCNc1ccc(N)c(N)c1F 575509771 352455523 /nfs/dbraw/zinc/45/55/23/352455523.db2.gz PKJYSIZVBAXUCP-UHFFFAOYSA-N 0 0 181.214 1.588 10 30 ADEERN C[C@H]1CN([C@@H](C)C=O)C[C@@H](C)S1 575510002 352457212 /nfs/dbraw/zinc/45/72/12/352457212.db2.gz SFRUIRYVDYJCLT-XHNCKOQMSA-N 0 0 187.308 1.400 10 30 ADEERN Cc1nn([C@@H](C)[C@@H](N)C#N)cc1Cl 575510015 352457226 /nfs/dbraw/zinc/45/72/26/352457226.db2.gz SKDBMONQDJWKGQ-XPUUQOCRSA-N 0 0 198.657 1.257 10 30 ADEERN Cc1nn([C@H](C)[C@H](N)C#N)cc1Cl 575510012 352457330 /nfs/dbraw/zinc/45/73/30/352457330.db2.gz SKDBMONQDJWKGQ-HTRCEHHLSA-N 0 0 198.657 1.257 10 30 ADEERN C[C@@H]1CN([C@H](C)C=O)C[C@@H](C)S1 575510001 352457364 /nfs/dbraw/zinc/45/73/64/352457364.db2.gz SFRUIRYVDYJCLT-IWSPIJDZSA-N 0 0 187.308 1.400 10 30 ADEERN Cc1nn([C@H](C)[C@@H](N)C#N)cc1Cl 575510014 352457380 /nfs/dbraw/zinc/45/73/80/352457380.db2.gz SKDBMONQDJWKGQ-SVRRBLITSA-N 0 0 198.657 1.257 10 30 ADEERN C[C@@H](C=O)Sc1cnn(C)c1 575510799 352462407 /nfs/dbraw/zinc/46/24/07/352462407.db2.gz NDOCSVVQWMYQPK-LURJTMIESA-N 0 0 170.237 1.100 10 30 ADEERN C[C@H]1CN([C@H](C)C=O)C[C@@H](C)S1 575510000 352457473 /nfs/dbraw/zinc/45/74/73/352457473.db2.gz SFRUIRYVDYJCLT-HLTSFMKQSA-N 0 0 187.308 1.400 10 30 ADEERN Cc1nn([C@@H](C)[C@H](N)C#N)cc1Cl 575510013 352457538 /nfs/dbraw/zinc/45/75/38/352457538.db2.gz SKDBMONQDJWKGQ-POYBYMJQSA-N 0 0 198.657 1.257 10 30 ADEERN C=C1CCCN(C2=CC(=O)CC2)C1 575509928 352457552 /nfs/dbraw/zinc/45/75/52/352457552.db2.gz RCMWLBWGDVUKBM-UHFFFAOYSA-N 0 0 177.247 1.885 10 30 ADEERN C[C@@H](C=O)N1C[C@@H](C)S[C@H](C)C1 575509999 352457583 /nfs/dbraw/zinc/45/75/83/352457583.db2.gz SFRUIRYVDYJCLT-DJLDLDEBSA-N 0 0 187.308 1.400 10 30 ADEERN C[C@H](OC(C)(C)C)[C@@H](N)C#N 575510048 352457931 /nfs/dbraw/zinc/45/79/31/352457931.db2.gz TUEZQSXXTOISTE-BQBZGAKWSA-N 0 0 156.229 1.041 10 30 ADEERN C[C@H](OC(C)(C)C)[C@H](N)C#N 575510049 352457936 /nfs/dbraw/zinc/45/79/36/352457936.db2.gz TUEZQSXXTOISTE-NKWVEPMBSA-N 0 0 156.229 1.041 10 30 ADEERN C[C@@H](OC(C)(C)C)[C@H](N)C#N 575510050 352458185 /nfs/dbraw/zinc/45/81/85/352458185.db2.gz TUEZQSXXTOISTE-RNFRBKRXSA-N 0 0 156.229 1.041 10 30 ADEERN C=C1CN(C(=O)NC2CCC2)C1 575510147 352458283 /nfs/dbraw/zinc/45/82/83/352458283.db2.gz WTRHBUVQISWIGK-UHFFFAOYSA-N 0 0 166.224 1.120 10 30 ADEERN C[C@@H](OC(C)(C)C)[C@@H](N)C#N 575510051 352458336 /nfs/dbraw/zinc/45/83/36/352458336.db2.gz TUEZQSXXTOISTE-RQJHMYQMSA-N 0 0 156.229 1.041 10 30 ADEERN C[C@@H]([C@H](N)C#N)N1CCCC[C@H]1C 575510239 352458948 /nfs/dbraw/zinc/45/89/48/352458948.db2.gz YLHTXKRZAUKMGL-KXUCPTDWSA-N 0 0 181.283 1.100 10 30 ADEERN C[C@@H]1CCCCN1[C@H](C)[C@@H](N)C#N 575510238 352458968 /nfs/dbraw/zinc/45/89/68/352458968.db2.gz YLHTXKRZAUKMGL-BBBLOLIVSA-N 0 0 181.283 1.100 10 30 ADEERN C[C@@H]1CCCCN1[C@H](C)[C@H](N)C#N 575510240 352458979 /nfs/dbraw/zinc/45/89/79/352458979.db2.gz YLHTXKRZAUKMGL-OPRDCNLKSA-N 0 0 181.283 1.100 10 30 ADEERN C[C@@H]([C@@H](N)C#N)N1CCCC[C@H]1C 575510241 352459055 /nfs/dbraw/zinc/45/90/55/352459055.db2.gz YLHTXKRZAUKMGL-UTLUCORTSA-N 0 0 181.283 1.100 10 30 ADEERN C=C1CCN(C(=O)NC(C)C)C1 575510259 352459441 /nfs/dbraw/zinc/45/94/41/352459441.db2.gz YUMFLGGPGBSHIH-UHFFFAOYSA-N 0 0 168.240 1.366 10 30 ADEERN C=C1CCN(C(=O)NC(C)(C)C)C1 575510280 352459496 /nfs/dbraw/zinc/45/94/96/352459496.db2.gz ZIXHMRSEXRMMKI-UHFFFAOYSA-N 0 0 182.267 1.756 10 30 ADEERN COC1(C=O)CCC2(CC2)CC1 575510346 352459668 /nfs/dbraw/zinc/45/96/68/352459668.db2.gz APWWFJMXNUCHHA-UHFFFAOYSA-N 0 0 168.236 1.925 10 30 ADEERN O=CC1=C(O)CCC2(CC2)C1 575510531 352460402 /nfs/dbraw/zinc/46/04/02/352460402.db2.gz FCYDMYPVLOOAEL-ZETCQYMHSA-N 0 0 152.193 1.335 10 30 ADEERN C[C@H](C=O)Sc1nccs1 575510413 352460494 /nfs/dbraw/zinc/46/04/94/352460494.db2.gz DFFGUOOKNCSIDI-RXMQYKEDSA-N 0 0 173.262 1.823 10 30 ADEERN Cc1ncn([C@@H](C)C=O)c1C 575510507 352460528 /nfs/dbraw/zinc/46/05/28/352460528.db2.gz DSJBLLOXYIXQDW-LURJTMIESA-N 0 0 152.197 1.260 10 30 ADEERN O=CC1=C(O)CCC2(CC2)C1 575510530 352460555 /nfs/dbraw/zinc/46/05/55/352460555.db2.gz FCYDMYPVLOOAEL-SSDOTTSWSA-N 0 0 152.193 1.335 10 30 ADEERN C[C@H](C=O)Sc1ncns1 575510666 352461128 /nfs/dbraw/zinc/46/11/28/352461128.db2.gz IXGXCCDULSOQAS-SCSAIBSYSA-N 0 0 174.250 1.218 10 30 ADEERN C[C@@H](C=O)[S@](=O)C1CCCC1 575510608 352461161 /nfs/dbraw/zinc/46/11/61/352461161.db2.gz HIAKIRJBSMXPSQ-CPCISQLKSA-N 0 0 174.265 1.265 10 30 ADEERN C[C@H](C=O)[S@@](=O)C1CCCC1 575510610 352461179 /nfs/dbraw/zinc/46/11/79/352461179.db2.gz HIAKIRJBSMXPSQ-RDDDGLTNSA-N 0 0 174.265 1.265 10 30 ADEERN C[C@@H](C=O)n1cnc2c1CCCC2 575510623 352461282 /nfs/dbraw/zinc/46/12/82/352461282.db2.gz HUQKWYASCUHDLP-QMMMGPOBSA-N 0 0 178.235 1.522 10 30 ADEERN C[C@@H](C=O)[S@@](=O)C1CCCC1 575510611 352461359 /nfs/dbraw/zinc/46/13/59/352461359.db2.gz HIAKIRJBSMXPSQ-WRWORJQWSA-N 0 0 174.265 1.265 10 30 ADEERN C[C@@H](C=O)[S@@](=O)C(C)(C)C 575510629 352461362 /nfs/dbraw/zinc/46/13/62/352461362.db2.gz HZVFVQJJQDNVDS-QUBYGPBYSA-N 0 0 162.254 1.121 10 30 ADEERN C[C@@H](C=O)[S@](=O)C(C)(C)C 575510630 352461408 /nfs/dbraw/zinc/46/14/08/352461408.db2.gz HZVFVQJJQDNVDS-WKEGUHRASA-N 0 0 162.254 1.121 10 30 ADEERN C[C@@H](C=O)Sc1ncns1 575510665 352461567 /nfs/dbraw/zinc/46/15/67/352461567.db2.gz IXGXCCDULSOQAS-BYPYZUCNSA-N 0 0 174.250 1.218 10 30 ADEERN C[C@H](C=O)[S@@](=O)C(C)(C)C 575510628 352461454 /nfs/dbraw/zinc/46/14/54/352461454.db2.gz HZVFVQJJQDNVDS-LHLIQPBNSA-N 0 0 162.254 1.121 10 30 ADEERN CCc1nccn1[C@H](C)C=O 575510660 352461465 /nfs/dbraw/zinc/46/14/65/352461465.db2.gz ISPQMZZEFALMBO-SSDOTTSWSA-N 0 0 152.197 1.205 10 30 ADEERN C[C@H](C=O)[S@](=O)C1CCCC1 575510609 352461556 /nfs/dbraw/zinc/46/15/56/352461556.db2.gz HIAKIRJBSMXPSQ-HQJQHLMTSA-N 0 0 174.265 1.265 10 30 ADEERN CCc1nccn1[C@@H](C)C=O 575510661 352461558 /nfs/dbraw/zinc/46/15/58/352461558.db2.gz ISPQMZZEFALMBO-ZETCQYMHSA-N 0 0 152.197 1.205 10 30 ADEERN C[C@H](C=O)[S@](=O)C(C)(C)C 575510627 352461561 /nfs/dbraw/zinc/46/15/61/352461561.db2.gz HZVFVQJJQDNVDS-LDWIPMOCSA-N 0 0 162.254 1.121 10 30 ADEERN C[C@H](C=O)Sc1cnn(C)c1 575510800 352461789 /nfs/dbraw/zinc/46/17/89/352461789.db2.gz NDOCSVVQWMYQPK-ZCFIWIBFSA-N 0 0 170.237 1.100 10 30 ADEERN C[C@H](C=O)N1CCC=C(Cl)C1 575510797 352461913 /nfs/dbraw/zinc/46/19/13/352461913.db2.gz NCWBBYWMYWIIIV-SSDOTTSWSA-N 0 0 173.643 1.402 10 30 ADEERN Cc1nn([C@@H](C)C=O)c(C)c1Cl 575510715 352462060 /nfs/dbraw/zinc/46/20/60/352462060.db2.gz KNUIABXOAFGCCJ-YFKPBYRVSA-N 0 0 186.642 1.913 10 30 ADEERN CN(C)/C=C1/CC2(CCC1=O)CC2 575510726 352462066 /nfs/dbraw/zinc/46/20/66/352462066.db2.gz LDOQIVSILGBERT-HJWRWDBZSA-N 0 0 179.263 1.965 10 30 ADEERN C[C@H](C=O)n1cc(Cl)cn1 575510727 352462094 /nfs/dbraw/zinc/46/20/94/352462094.db2.gz LHRTVROBSNVLJS-RXMQYKEDSA-N 0 0 158.588 1.296 10 30 ADEERN C[C@@H](C=O)N1CCC=C(Cl)C1 575510798 352462169 /nfs/dbraw/zinc/46/21/69/352462169.db2.gz NCWBBYWMYWIIIV-ZETCQYMHSA-N 0 0 173.643 1.402 10 30 ADEERN C[C@@H](C=O)N1CCC(F)(F)CC1 575510770 352462211 /nfs/dbraw/zinc/46/22/11/352462211.db2.gz MPCDXALRTGQEQR-ZETCQYMHSA-N 0 0 177.194 1.305 10 30 ADEERN C[C@H](C=O)N1CCC(F)(F)CC1 575510769 352462222 /nfs/dbraw/zinc/46/22/22/352462222.db2.gz MPCDXALRTGQEQR-SSDOTTSWSA-N 0 0 177.194 1.305 10 30 ADEERN Cc1nn([C@H](C)C=O)c(C)c1Cl 575510714 352462299 /nfs/dbraw/zinc/46/22/99/352462299.db2.gz KNUIABXOAFGCCJ-RXMQYKEDSA-N 0 0 186.642 1.913 10 30 ADEERN C[C@H](C=O)OC1CCC1 575510780 352462338 /nfs/dbraw/zinc/46/23/38/352462338.db2.gz MSBMPEYVZBVXDP-ZCFIWIBFSA-N 0 0 128.171 1.143 10 30 ADEERN C[C@@H](C=O)OC1CCC1 575510779 352462412 /nfs/dbraw/zinc/46/24/12/352462412.db2.gz MSBMPEYVZBVXDP-LURJTMIESA-N 0 0 128.171 1.143 10 30 ADEERN C[C@@H](C=O)n1cc(Cl)cn1 575510728 352462479 /nfs/dbraw/zinc/46/24/79/352462479.db2.gz LHRTVROBSNVLJS-YFKPBYRVSA-N 0 0 158.588 1.296 10 30 ADEERN CCC1(C)CN([C@H](C)C=O)C1 575511012 352462897 /nfs/dbraw/zinc/46/28/97/352462897.db2.gz OQFFNIBQJVPDGM-MRVPVSSYSA-N 0 0 155.241 1.306 10 30 ADEERN Cc1nnc(S[C@H](C)C=O)s1 575511090 352463657 /nfs/dbraw/zinc/46/36/57/352463657.db2.gz PIAAWTFNVMAVAN-SCSAIBSYSA-N 0 0 188.277 1.526 10 30 ADEERN C[C@H](C=O)[N@@H+]1CC[C@H]2CCC[C@H]21 575511067 352463491 /nfs/dbraw/zinc/46/34/91/352463491.db2.gz OZNLRVUORQVUFB-OPRDCNLKSA-N 0 0 167.252 1.448 10 30 ADEERN C[C@H](C=O)[N@@H+]1CC[C@@H]2CCC[C@H]21 575511063 352463527 /nfs/dbraw/zinc/46/35/27/352463527.db2.gz OZNLRVUORQVUFB-KXUCPTDWSA-N 0 0 167.252 1.448 10 30 ADEERN C[C@H](C=O)[N@@H+]1CC[C@H]2CCC[C@@H]21 575511058 352463554 /nfs/dbraw/zinc/46/35/54/352463554.db2.gz OZNLRVUORQVUFB-BBBLOLIVSA-N 0 0 167.252 1.448 10 30 ADEERN NC(=S)NN=C1CCC2(CC1)CC2 575511121 352463594 /nfs/dbraw/zinc/46/35/94/352463594.db2.gz PZGDLXUSJNDAPN-UHFFFAOYSA-N 0 0 197.307 1.530 10 30 ADEERN CCC1(C)CN([C@@H](C)C=O)C1 575511018 352463662 /nfs/dbraw/zinc/46/36/62/352463662.db2.gz OQFFNIBQJVPDGM-QMMMGPOBSA-N 0 0 155.241 1.306 10 30 ADEERN Cc1nnc(S[C@@H](C)C=O)s1 575511086 352463819 /nfs/dbraw/zinc/46/38/19/352463819.db2.gz PIAAWTFNVMAVAN-BYPYZUCNSA-N 0 0 188.277 1.526 10 30 ADEERN C[C@H](C=O)[N@@H+]1CC[C@@H]2CCC[C@@H]21 575511069 352463914 /nfs/dbraw/zinc/46/39/14/352463914.db2.gz OZNLRVUORQVUFB-UTLUCORTSA-N 0 0 167.252 1.448 10 30 ADEERN CC(=O)/C=C/c1cnc(C)n1C 575511020 352463982 /nfs/dbraw/zinc/46/39/82/352463982.db2.gz OQVBQKXRWUMUOY-SNAWJCMRSA-N 0 0 164.208 1.331 10 30 ADEERN C#CC(=O)N[C@H]1CCCC2(CC2)C1 575511390 352465968 /nfs/dbraw/zinc/46/59/68/352465968.db2.gz DKTAGZQAXZUKLR-VIFPVBQESA-N 0 0 177.247 1.459 10 30 ADEERN C[C@H](C=O)Sc1ncc[nH]1 575511325 352465196 /nfs/dbraw/zinc/46/51/96/352465196.db2.gz QZSOGFQEEFJVCE-RXMQYKEDSA-N 0 0 156.210 1.089 10 30 ADEERN C[C@@H](C=O)Sc1ncc[nH]1 575511327 352465215 /nfs/dbraw/zinc/46/52/15/352465215.db2.gz QZSOGFQEEFJVCE-YFKPBYRVSA-N 0 0 156.210 1.089 10 30 ADEERN Cc1nn([C@H](C)C=O)c(C)c1C 575511335 352465225 /nfs/dbraw/zinc/46/52/25/352465225.db2.gz RBEYLZJOMJEWGO-ZCFIWIBFSA-N 0 0 166.224 1.568 10 30 ADEERN Cc1nn([C@@H](C)C=O)c(C)c1C 575511328 352465288 /nfs/dbraw/zinc/46/52/88/352465288.db2.gz RBEYLZJOMJEWGO-LURJTMIESA-N 0 0 166.224 1.568 10 30 ADEERN CCc1cnn([C@H](C)C=O)c1 575511361 352465892 /nfs/dbraw/zinc/46/58/92/352465892.db2.gz RKJHSJACVKCTBW-SSDOTTSWSA-N 0 0 152.197 1.205 10 30 ADEERN Cc1nn([C@@H](C)C=O)cc1Cl 575511381 352465951 /nfs/dbraw/zinc/46/59/51/352465951.db2.gz RSOJHQYMHHBJQB-YFKPBYRVSA-N 0 0 172.615 1.605 10 30 ADEERN C#CC(=O)N[C@@H]1CCCC2(CC2)C1 575511389 352466065 /nfs/dbraw/zinc/46/60/65/352466065.db2.gz DKTAGZQAXZUKLR-SECBINFHSA-N 0 0 177.247 1.459 10 30 ADEERN CCc1cnn([C@@H](C)C=O)c1 575511363 352466182 /nfs/dbraw/zinc/46/61/82/352466182.db2.gz RKJHSJACVKCTBW-ZETCQYMHSA-N 0 0 152.197 1.205 10 30 ADEERN C[C@@H](C=O)n1nnc2ccccc21 575511412 352466216 /nfs/dbraw/zinc/46/62/16/352466216.db2.gz SCBPXLFIYYTRCM-ZETCQYMHSA-N 0 0 175.191 1.191 10 30 ADEERN Cc1nn([C@H](C)C=O)cc1Cl 575511380 352466227 /nfs/dbraw/zinc/46/62/27/352466227.db2.gz RSOJHQYMHHBJQB-RXMQYKEDSA-N 0 0 172.615 1.605 10 30 ADEERN C[C@H](C=O)n1nnc2ccccc21 575511403 352466241 /nfs/dbraw/zinc/46/62/41/352466241.db2.gz SCBPXLFIYYTRCM-SSDOTTSWSA-N 0 0 175.191 1.191 10 30 ADEERN N#C[C@@]1(N)CCCC[C@@H]1C1CC1 575511562 352466971 /nfs/dbraw/zinc/46/69/71/352466971.db2.gz GAAGNXVCEWDVSU-ZJUUUORDSA-N 0 0 164.252 1.808 10 30 ADEERN N#C[C@]1(N)CCCC[C@H]1C1CC1 575511561 352467058 /nfs/dbraw/zinc/46/70/58/352467058.db2.gz GAAGNXVCEWDVSU-VHSXEESVSA-N 0 0 164.252 1.808 10 30 ADEERN Cc1cc(C)n([C@H](C)C=O)n1 575511629 352467076 /nfs/dbraw/zinc/46/70/76/352467076.db2.gz TYCIBZBVMSGOTB-MRVPVSSYSA-N 0 0 152.197 1.260 10 30 ADEERN N#C[C@]1(N)CCCC[C@@H]1C1CC1 575511557 352467112 /nfs/dbraw/zinc/46/71/12/352467112.db2.gz GAAGNXVCEWDVSU-NXEZZACHSA-N 0 0 164.252 1.808 10 30 ADEERN N#C[C@@]1(N)CCCC[C@H]1C1CC1 575511560 352467200 /nfs/dbraw/zinc/46/72/00/352467200.db2.gz GAAGNXVCEWDVSU-UWVGGRQHSA-N 0 0 164.252 1.808 10 30 ADEERN C[C@@H](C=O)Sc1nccn1C 575511689 352467595 /nfs/dbraw/zinc/46/75/95/352467595.db2.gz VQCZYZPUNZUFPG-LURJTMIESA-N 0 0 170.237 1.100 10 30 ADEERN Cc1nsc(S[C@@H](C)C=O)n1 575511654 352467609 /nfs/dbraw/zinc/46/76/09/352467609.db2.gz UNSMIVXLTRILTM-BYPYZUCNSA-N 0 0 188.277 1.526 10 30 ADEERN C[C@H](C=O)Sc1nccn1C 575511690 352467626 /nfs/dbraw/zinc/46/76/26/352467626.db2.gz VQCZYZPUNZUFPG-ZCFIWIBFSA-N 0 0 170.237 1.100 10 30 ADEERN Cc1coc(S[C@@H](C)C=O)n1 575511637 352467641 /nfs/dbraw/zinc/46/76/41/352467641.db2.gz UFUOZKYKJWNOGA-LURJTMIESA-N 0 0 171.221 1.663 10 30 ADEERN C[C@@H](C=O)Sc1ncco1 575511713 352467733 /nfs/dbraw/zinc/46/77/33/352467733.db2.gz WELBSKZHDYSTCK-YFKPBYRVSA-N 0 0 157.194 1.354 10 30 ADEERN Cc1coc(S[C@H](C)C=O)n1 575511638 352467743 /nfs/dbraw/zinc/46/77/43/352467743.db2.gz UFUOZKYKJWNOGA-ZCFIWIBFSA-N 0 0 171.221 1.663 10 30 ADEERN C[C@H](C=O)N1CCCC(F)(F)C1 575511656 352467780 /nfs/dbraw/zinc/46/77/80/352467780.db2.gz UOXHPBOMOIGKNV-SSDOTTSWSA-N 0 0 177.194 1.305 10 30 ADEERN C[C@H](C=O)Sc1ncco1 575511712 352467845 /nfs/dbraw/zinc/46/78/45/352467845.db2.gz WELBSKZHDYSTCK-RXMQYKEDSA-N 0 0 157.194 1.354 10 30 ADEERN O=CCC1(O)CCC2(CC1)CC2 575511733 352467930 /nfs/dbraw/zinc/46/79/30/352467930.db2.gz HNBIYXOGHOTLTN-UHFFFAOYSA-N 0 0 168.236 1.661 10 30 ADEERN Cc1nsc(S[C@H](C)C=O)n1 575511655 352467969 /nfs/dbraw/zinc/46/79/69/352467969.db2.gz UNSMIVXLTRILTM-SCSAIBSYSA-N 0 0 188.277 1.526 10 30 ADEERN Cc1cc(C)n([C@@H](C)C=O)n1 575511631 352467970 /nfs/dbraw/zinc/46/79/70/352467970.db2.gz TYCIBZBVMSGOTB-QMMMGPOBSA-N 0 0 152.197 1.260 10 30 ADEERN C[C@@H](C=O)N1CCc2sccc2C1 575511636 352467993 /nfs/dbraw/zinc/46/79/93/352467993.db2.gz UAOBQEPWTUWAGM-QMMMGPOBSA-N 0 0 195.287 1.694 10 30 ADEERN C[C@H](C=O)SC1CCOCC1 575511674 352468122 /nfs/dbraw/zinc/46/81/22/352468122.db2.gz VDBNZZAEDLBVBD-SSDOTTSWSA-N 0 0 174.265 1.486 10 30 ADEERN C[C@@H](C=O)SC1CCOCC1 575511675 352468137 /nfs/dbraw/zinc/46/81/37/352468137.db2.gz VDBNZZAEDLBVBD-ZETCQYMHSA-N 0 0 174.265 1.486 10 30 ADEERN C[C@H](C=O)N1CCc2sccc2C1 575511634 352468163 /nfs/dbraw/zinc/46/81/63/352468163.db2.gz UAOBQEPWTUWAGM-MRVPVSSYSA-N 0 0 195.287 1.694 10 30 ADEERN C[C@@H]1CN([C@H](C)C=O)CCS1 575511846 352468590 /nfs/dbraw/zinc/46/85/90/352468590.db2.gz XBCJEBDACDCHKI-HTQZYQBOSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@H]1CN([C@H](C)C=O)CCS1 575511848 352468710 /nfs/dbraw/zinc/46/87/10/352468710.db2.gz XBCJEBDACDCHKI-SFYZADRCSA-N 0 0 173.281 1.011 10 30 ADEERN CNC1(C#N)CCC2(CC2)CC1 575511773 352468736 /nfs/dbraw/zinc/46/87/36/352468736.db2.gz IROYLSQRTRAJJU-UHFFFAOYSA-N 0 0 164.252 1.822 10 30 ADEERN C[C@H]1CN([C@@H](C)C=O)CCS1 575511849 352468758 /nfs/dbraw/zinc/46/87/58/352468758.db2.gz XBCJEBDACDCHKI-YUMQZZPRSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@@H](C=O)N1CCS[C@H](C)C1 575511847 352468769 /nfs/dbraw/zinc/46/87/69/352468769.db2.gz XBCJEBDACDCHKI-JGVFFNPUSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@@H](C=O)N1CCSC[C@@H]1C 575511881 352469380 /nfs/dbraw/zinc/46/93/80/352469380.db2.gz XTCLXGXTBYQDQO-YUMQZZPRSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@H](C=O)n1ncc2ccccc21 575511937 352469429 /nfs/dbraw/zinc/46/94/29/352469429.db2.gz YSRCYQRAYDTLJM-MRVPVSSYSA-N 0 0 174.203 1.796 10 30 ADEERN C[C@@H]1OCC[C@H]1S[C@H](C)C=O 575511906 352469513 /nfs/dbraw/zinc/46/95/13/352469513.db2.gz YAHZDHLETXVYLJ-GJMOJQLCSA-N 0 0 174.265 1.484 10 30 ADEERN C[C@H](C=O)S[C@H]1CCO[C@@H]1C 575511907 352469525 /nfs/dbraw/zinc/46/95/25/352469525.db2.gz YAHZDHLETXVYLJ-PRJMDXOYSA-N 0 0 174.265 1.484 10 30 ADEERN C[C@@H](C=O)N1CCSC[C@H]1C 575511878 352469531 /nfs/dbraw/zinc/46/95/31/352469531.db2.gz XTCLXGXTBYQDQO-JGVFFNPUSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@H](C=O)n1cccc1C#N 575511871 352469588 /nfs/dbraw/zinc/46/95/88/352469588.db2.gz XQAZMUNXJRJLBO-SSDOTTSWSA-N 0 0 148.165 1.120 10 30 ADEERN C[C@H](C=O)n1cnc2ccccc21 575511866 352469602 /nfs/dbraw/zinc/46/96/02/352469602.db2.gz XNJODUBBASVYDV-MRVPVSSYSA-N 0 0 174.203 1.796 10 30 ADEERN C[C@@H](C=O)n1ncc2ccccc21 575511943 352469609 /nfs/dbraw/zinc/46/96/09/352469609.db2.gz YSRCYQRAYDTLJM-QMMMGPOBSA-N 0 0 174.203 1.796 10 30 ADEERN C[C@@H](C=O)n1cccc1C#N 575511872 352469610 /nfs/dbraw/zinc/46/96/10/352469610.db2.gz XQAZMUNXJRJLBO-ZETCQYMHSA-N 0 0 148.165 1.120 10 30 ADEERN C[C@H](C=O)Sc1ncccn1 575511875 352469611 /nfs/dbraw/zinc/46/96/11/352469611.db2.gz XQJOLDGSOYVRBB-ZCFIWIBFSA-N 0 0 168.221 1.156 10 30 ADEERN C[C@@H](C=O)n1cnc2ccccc21 575511867 352469615 /nfs/dbraw/zinc/46/96/15/352469615.db2.gz XNJODUBBASVYDV-QMMMGPOBSA-N 0 0 174.203 1.796 10 30 ADEERN C[C@H](C=O)N1CCSC[C@H]1C 575511876 352469617 /nfs/dbraw/zinc/46/96/17/352469617.db2.gz XTCLXGXTBYQDQO-HTQZYQBOSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@@H](C=O)Sc1ncccn1 575511873 352469639 /nfs/dbraw/zinc/46/96/39/352469639.db2.gz XQJOLDGSOYVRBB-LURJTMIESA-N 0 0 168.221 1.156 10 30 ADEERN C[C@H]1CSCCN1[C@H](C)C=O 575511879 352469642 /nfs/dbraw/zinc/46/96/42/352469642.db2.gz XTCLXGXTBYQDQO-SFYZADRCSA-N 0 0 173.281 1.011 10 30 ADEERN C[C@@H]1OCC[C@@H]1S[C@H](C)C=O 575511905 352469652 /nfs/dbraw/zinc/46/96/52/352469652.db2.gz YAHZDHLETXVYLJ-CSMHCCOUSA-N 0 0 174.265 1.484 10 30 ADEERN C[C@H](C=O)S[C@@H]1CCO[C@@H]1C 575511901 352469707 /nfs/dbraw/zinc/46/97/07/352469707.db2.gz YAHZDHLETXVYLJ-BWZBUEFSSA-N 0 0 174.265 1.484 10 30 ADEERN Cc1nn(CC2(C#N)CC2)cc1N 575511976 352470222 /nfs/dbraw/zinc/47/02/22/352470222.db2.gz CIBCQTWCYMSLCK-UHFFFAOYSA-N 0 0 176.223 1.078 10 30 ADEERN Cc1c(N)cnn1CC1(C#N)CC1 575512066 352470325 /nfs/dbraw/zinc/47/03/25/352470325.db2.gz FLZVAGWNKLSQIO-UHFFFAOYSA-N 0 0 176.223 1.078 10 30 ADEERN C#CC1(Oc2cc(N)ccn2)CC1 575512185 352470768 /nfs/dbraw/zinc/47/07/68/352470768.db2.gz GYGIYQKEAPUFDI-UHFFFAOYSA-N 0 0 174.203 1.208 10 30 ADEERN C#CC1(Oc2ncccc2N)CC1 575512227 352471519 /nfs/dbraw/zinc/47/15/19/352471519.db2.gz JWALJPFEWKWOAP-UHFFFAOYSA-N 0 0 174.203 1.208 10 30 ADEERN O=C(CS)N[C@@H]1CCCC2(CC2)C1 575512352 352471364 /nfs/dbraw/zinc/47/13/64/352471364.db2.gz NWGQHNKWWGHCCY-MRVPVSSYSA-N 0 0 199.319 1.755 10 30 ADEERN O=C(CS)N[C@H]1CCCC2(CC2)C1 575512353 352471690 /nfs/dbraw/zinc/47/16/90/352471690.db2.gz NWGQHNKWWGHCCY-QMMMGPOBSA-N 0 0 199.319 1.755 10 30 ADEERN C#CC1(Oc2ccc(N)cn2)CC1 575512454 352472171 /nfs/dbraw/zinc/47/21/71/352472171.db2.gz OLBSMQKTEORGJX-UHFFFAOYSA-N 0 0 174.203 1.208 10 30 ADEERN O=CC1=C(O)CC[C@@H](C2CCC2)C1 575512421 352472241 /nfs/dbraw/zinc/47/22/41/352472241.db2.gz OFQDGFFDMTZQGF-ZJUUUORDSA-N 0 0 180.247 1.971 10 30 ADEERN C#CC1(Oc2cncc(N)c2)CC1 575512382 352472331 /nfs/dbraw/zinc/47/23/31/352472331.db2.gz MDWBPVRXOCKJNG-UHFFFAOYSA-N 0 0 174.203 1.208 10 30 ADEERN O=CC1=C(O)CC[C@@H](C2CCC2)C1 575512414 352472337 /nfs/dbraw/zinc/47/23/37/352472337.db2.gz OFQDGFFDMTZQGF-NXEZZACHSA-N 0 0 180.247 1.971 10 30 ADEERN O=CC1=C(O)CC[C@H](C2CCC2)C1 575512419 352472553 /nfs/dbraw/zinc/47/25/53/352472553.db2.gz OFQDGFFDMTZQGF-VHSXEESVSA-N 0 0 180.247 1.971 10 30 ADEERN O=CC1=C(O)CC[C@H](C2CCC2)C1 575512416 352472580 /nfs/dbraw/zinc/47/25/80/352472580.db2.gz OFQDGFFDMTZQGF-UWVGGRQHSA-N 0 0 180.247 1.971 10 30 ADEERN N#CCN[C@@H]1CCCC2(CC2)C1 575512486 352473069 /nfs/dbraw/zinc/47/30/69/352473069.db2.gz PBOVLKDZEORCIS-SECBINFHSA-N 0 0 164.252 1.822 10 30 ADEERN N#CCN[C@H]1CCCC2(CC2)C1 575512487 352473184 /nfs/dbraw/zinc/47/31/84/352473184.db2.gz PBOVLKDZEORCIS-VIFPVBQESA-N 0 0 164.252 1.822 10 30 ADEERN C#CC1(Oc2ccncc2N)CC1 575512727 352473815 /nfs/dbraw/zinc/47/38/15/352473815.db2.gz UGYVUUVFDDPFQJ-UHFFFAOYSA-N 0 0 174.203 1.208 10 30 ADEERN O=C(CS)NC1CCC2(CC1)CC2 575512941 352475193 /nfs/dbraw/zinc/47/51/93/352475193.db2.gz VVRPAASNNQWOJJ-UHFFFAOYSA-N 0 0 199.319 1.755 10 30 ADEERN N#CCNC1CCC2(CC1)CC2 575512862 352475298 /nfs/dbraw/zinc/47/52/98/352475298.db2.gz UQYKJRAOWNZEMT-UHFFFAOYSA-N 0 0 164.252 1.822 10 30 ADEERN N#CC1(N)CCC2(CC1)CC2 575513032 352475953 /nfs/dbraw/zinc/47/59/53/352475953.db2.gz XHJZCELZWKVLFC-UHFFFAOYSA-N 0 0 150.225 1.562 10 30 ADEERN C#C[C@@H](O)/C=C/c1ccc(N)cc1 575513606 352478681 /nfs/dbraw/zinc/47/86/81/352478681.db2.gz GVOQAUQRKQOPKA-AYLMVEPYSA-N 0 0 173.215 1.276 10 30 ADEERN C#C[C@H](O)/C=C/c1ccc(N)cc1 575513614 352479032 /nfs/dbraw/zinc/47/90/32/352479032.db2.gz GVOQAUQRKQOPKA-BWNDKRECSA-N 0 0 173.215 1.276 10 30 ADEERN Cn1cc(C(=O)/C=C/Cl)cn1 575513790 352480503 /nfs/dbraw/zinc/48/05/03/352480503.db2.gz KPGQABQETPDNPO-NSCUHMNNSA-N 0 0 170.599 1.355 10 30 ADEERN C#C[C@H](C)Nc1ncnc(F)c1C 575514011 352481395 /nfs/dbraw/zinc/48/13/95/352481395.db2.gz HXWGDQRGGUDTTH-LURJTMIESA-N 0 0 179.198 1.358 10 30 ADEERN C[NH2+]CC#Cc1scnc1C 575513969 352481535 /nfs/dbraw/zinc/48/15/35/352481535.db2.gz DFOIJNDYCKFJOO-UHFFFAOYSA-N 0 0 166.249 1.022 10 30 ADEERN C#C[C@@H](C)Nc1ncnc(F)c1C 575514012 352481575 /nfs/dbraw/zinc/48/15/75/352481575.db2.gz HXWGDQRGGUDTTH-ZCFIWIBFSA-N 0 0 179.198 1.358 10 30 ADEERN C[C@@H](C=O)N1CCC[C@H](F)C1 575514242 352482579 /nfs/dbraw/zinc/48/25/79/352482579.db2.gz GLEPASGMUWJAFW-YUMQZZPRSA-N 0 0 159.204 1.008 10 30 ADEERN C[C@@H](C=O)N1CCC[C@@H](F)C1 575514238 352482771 /nfs/dbraw/zinc/48/27/71/352482771.db2.gz GLEPASGMUWJAFW-JGVFFNPUSA-N 0 0 159.204 1.008 10 30 ADEERN C[C@H](C=O)N1CCC[C@@H](F)C1 575514237 352482849 /nfs/dbraw/zinc/48/28/49/352482849.db2.gz GLEPASGMUWJAFW-HTQZYQBOSA-N 0 0 159.204 1.008 10 30 ADEERN C[C@H](C=O)N1CCC[C@H](F)C1 575514240 352482966 /nfs/dbraw/zinc/48/29/66/352482966.db2.gz GLEPASGMUWJAFW-SFYZADRCSA-N 0 0 159.204 1.008 10 30 ADEERN C=C[C@H](C)Nc1ncnc(F)c1C 575514359 352483371 /nfs/dbraw/zinc/48/33/71/352483371.db2.gz JPHFZKLWHUIVLZ-LURJTMIESA-N 0 0 181.214 1.911 10 30 ADEERN C=C[C@@H](C)Nc1ncnc(F)c1C 575514360 352483817 /nfs/dbraw/zinc/48/38/17/352483817.db2.gz JPHFZKLWHUIVLZ-ZCFIWIBFSA-N 0 0 181.214 1.911 10 30 ADEERN CC(C)[C@@H]([NH3+])C#Cc1cncs1 575514551 352484486 /nfs/dbraw/zinc/48/44/86/352484486.db2.gz IPZYYYVLOFQDDA-VIFPVBQESA-N 0 0 180.276 1.478 10 30 ADEERN C[C@@H](C=O)N1CCC(F)CC1 575515015 352486606 /nfs/dbraw/zinc/48/66/06/352486606.db2.gz MBHLFKPLIVAOOU-ZETCQYMHSA-N 0 0 159.204 1.008 10 30 ADEERN C[C@H](C=O)N1CCC(F)CC1 575515014 352486922 /nfs/dbraw/zinc/48/69/22/352486922.db2.gz MBHLFKPLIVAOOU-SSDOTTSWSA-N 0 0 159.204 1.008 10 30 ADEERN CC(C)(C=O)N1CCC[C@H](F)C1 575515774 352490451 /nfs/dbraw/zinc/49/04/51/352490451.db2.gz UFMFOQWYGQBJGB-QMMMGPOBSA-N 0 0 173.231 1.398 10 30 ADEERN CC(C)(C=O)N1CCC[C@@H](F)C1 575515772 352490622 /nfs/dbraw/zinc/49/06/22/352490622.db2.gz UFMFOQWYGQBJGB-MRVPVSSYSA-N 0 0 173.231 1.398 10 30 ADEERN O=C1C=C(N2CCC[C@H](F)C2)CC1 575515770 352490736 /nfs/dbraw/zinc/49/07/36/352490736.db2.gz UEUQZQHEBNMHAI-QMMMGPOBSA-N 0 0 183.226 1.667 10 30 ADEERN O=C1C=C(N2CCC[C@@H](F)C2)CC1 575515767 352490740 /nfs/dbraw/zinc/49/07/40/352490740.db2.gz UEUQZQHEBNMHAI-MRVPVSSYSA-N 0 0 183.226 1.667 10 30 ADEERN O=C1C=C(N2CCC(F)CC2)CC1 575515829 352491594 /nfs/dbraw/zinc/49/15/94/352491594.db2.gz VCZZZEDUDJQQDZ-UHFFFAOYSA-N 0 0 183.226 1.667 10 30 ADEERN CC[C@H]([NH3+])C#Cc1cncs1 575516018 352491853 /nfs/dbraw/zinc/49/18/53/352491853.db2.gz WRIRGORSGYYJCX-ZETCQYMHSA-N 0 0 166.249 1.232 10 30 ADEERN CC[C@@H]([NH3+])C#Cc1cncs1 575516017 352491878 /nfs/dbraw/zinc/49/18/78/352491878.db2.gz WRIRGORSGYYJCX-SSDOTTSWSA-N 0 0 166.249 1.232 10 30 ADEERN CC[C@@](C)([NH3+])C#Cc1cncs1 575516040 352492053 /nfs/dbraw/zinc/49/20/53/352492053.db2.gz XHKNACQJOUJFIH-SECBINFHSA-N 0 0 180.276 1.622 10 30 ADEERN CC[C@](C)([NH3+])C#Cc1cncs1 575516041 352492158 /nfs/dbraw/zinc/49/21/58/352492158.db2.gz XHKNACQJOUJFIH-VIFPVBQESA-N 0 0 180.276 1.622 10 30 ADEERN C#CC[C@H](O)c1ccc(N)c(Cl)c1 575516664 352493222 /nfs/dbraw/zinc/49/32/22/352493222.db2.gz BLODCOFQCKEWKG-JTQLQIEISA-N 0 0 195.649 1.979 10 30 ADEERN Cn1cnc(C(=O)/C=C/Cl)c1 575516663 352493375 /nfs/dbraw/zinc/49/33/75/352493375.db2.gz BIKCZPPDXKFBBU-NSCUHMNNSA-N 0 0 170.599 1.355 10 30 ADEERN C#CC[C@@H](O)c1ccc(N)c(Cl)c1 575516665 352493693 /nfs/dbraw/zinc/49/36/93/352493693.db2.gz BLODCOFQCKEWKG-SNVBAGLBSA-N 0 0 195.649 1.979 10 30 ADEERN O=C(/C=C/Cl)C[C@H]1CCOC1 575516720 352493775 /nfs/dbraw/zinc/49/37/75/352493775.db2.gz DBKHHQYBSRWGMG-RCYFRSRISA-N 0 0 174.627 1.735 10 30 ADEERN C#C[C@H](O)c1ccc(N)c(Cl)c1 575516711 352493868 /nfs/dbraw/zinc/49/38/68/352493868.db2.gz CQCHFQRZVQCNDM-VIFPVBQESA-N 0 0 181.622 1.589 10 30 ADEERN CC1C[C@@H]2CC[C@H](C1)[N@@H+]2[C@@H](C)C=O 575516727 352493922 /nfs/dbraw/zinc/49/39/22/352493922.db2.gz DHGIHPSFCGJZRA-QBUCEGOBSA-N 0 0 181.279 1.837 10 30 ADEERN C#C[C@@H](O)c1ccc(N)c(Cl)c1 575516709 352494006 /nfs/dbraw/zinc/49/40/06/352494006.db2.gz CQCHFQRZVQCNDM-SECBINFHSA-N 0 0 181.622 1.589 10 30 ADEERN CC1C[C@@H]2CC[C@H](C1)[N@@H+]2[C@H](C)C=O 575516726 352494166 /nfs/dbraw/zinc/49/41/66/352494166.db2.gz DHGIHPSFCGJZRA-OCPDBYLZSA-N 0 0 181.279 1.837 10 30 ADEERN O=C(/C=C/Cl)C[C@@H]1CCOC1 575516721 352494352 /nfs/dbraw/zinc/49/43/52/352494352.db2.gz DBKHHQYBSRWGMG-RMKMGNDCSA-N 0 0 174.627 1.735 10 30 ADEERN O=C1C=C(N2CC[C@H](F)C2)CC1 575516832 352494517 /nfs/dbraw/zinc/49/45/17/352494517.db2.gz DLJVODMTBHRBNY-ZETCQYMHSA-N 0 0 169.199 1.277 10 30 ADEERN O=C1C=C(N2CC[C@@H](F)C2)CC1 575516831 352494676 /nfs/dbraw/zinc/49/46/76/352494676.db2.gz DLJVODMTBHRBNY-SSDOTTSWSA-N 0 0 169.199 1.277 10 30 ADEERN Cc1ncsc1C[C@H](C)C=O 575516852 352494759 /nfs/dbraw/zinc/49/47/59/352494759.db2.gz DXMUYRIUSUOMBV-LURJTMIESA-N 0 0 169.249 1.829 10 30 ADEERN Cc1ncsc1C[C@@H](C)C=O 575516854 352494855 /nfs/dbraw/zinc/49/48/55/352494855.db2.gz DXMUYRIUSUOMBV-ZCFIWIBFSA-N 0 0 169.249 1.829 10 30 ADEERN C#CC[C@@H](O)c1cc(C)ccc1N 575517236 352495955 /nfs/dbraw/zinc/49/59/55/352495955.db2.gz JZJMZRJETROJNW-LLVKDONJSA-N 0 0 175.231 1.634 10 30 ADEERN C[C@H](C=O)Cc1cncs1 575517209 352496053 /nfs/dbraw/zinc/49/60/53/352496053.db2.gz IUIBXYFXCDWOKS-LURJTMIESA-N 0 0 155.222 1.521 10 30 ADEERN C[C@@H](C=O)Cc1cncs1 575517211 352496296 /nfs/dbraw/zinc/49/62/96/352496296.db2.gz IUIBXYFXCDWOKS-ZCFIWIBFSA-N 0 0 155.222 1.521 10 30 ADEERN C#CC[C@H](O)c1cc(C)ccc1N 575517237 352496144 /nfs/dbraw/zinc/49/61/44/352496144.db2.gz JZJMZRJETROJNW-NSHDSACASA-N 0 0 175.231 1.634 10 30 ADEERN C#CC(=O)c1cn2c(n1)CCCC2 575517259 352496292 /nfs/dbraw/zinc/49/62/92/352496292.db2.gz CXLYMRRJGLDBJX-UHFFFAOYSA-N 0 0 174.203 1.035 10 30 ADEERN O=C(/C=C/Cl)[C@H]1CCCCO1 575517330 352496580 /nfs/dbraw/zinc/49/65/80/352496580.db2.gz MKUIQJZOLMQXGX-WTSVBCDHSA-N 0 0 174.627 1.877 10 30 ADEERN CCN[C@@]1(C#N)CCCSCC1 575517322 352496613 /nfs/dbraw/zinc/49/66/13/352496613.db2.gz DQKJXBKGCPOENS-VIFPVBQESA-N 0 0 184.308 1.775 10 30 ADEERN O=C(/C=C/Cl)[C@@H]1CCCCO1 575517332 352496770 /nfs/dbraw/zinc/49/67/70/352496770.db2.gz MKUIQJZOLMQXGX-ZJELKQJVSA-N 0 0 174.627 1.877 10 30 ADEERN CCN[C@]1(C#N)CCCSCC1 575517315 352496808 /nfs/dbraw/zinc/49/68/08/352496808.db2.gz DQKJXBKGCPOENS-SECBINFHSA-N 0 0 184.308 1.775 10 30 ADEERN CC(C)(C=O)N1CC[C@H](F)C1 575517488 352497209 /nfs/dbraw/zinc/49/72/09/352497209.db2.gz JJNWGGMLZDFNFJ-ZETCQYMHSA-N 0 0 159.204 1.008 10 30 ADEERN CC(C)(C=O)N1CC[C@@H](F)C1 575517484 352497447 /nfs/dbraw/zinc/49/74/47/352497447.db2.gz JJNWGGMLZDFNFJ-SSDOTTSWSA-N 0 0 159.204 1.008 10 30 ADEERN O=C(/C=C/Cl)[C@H]1CCOC1 575517504 352497472 /nfs/dbraw/zinc/49/74/72/352497472.db2.gz OJYBUSHEYXXFNZ-VWYTZYABSA-N 0 0 160.600 1.345 10 30 ADEERN Cn1nccc1C(=O)/C=C/Cl 575517547 352497474 /nfs/dbraw/zinc/49/74/74/352497474.db2.gz PBXRVDZHLNZJIH-DUXPYHPUSA-N 0 0 170.599 1.355 10 30 ADEERN O=C(/C=C/Cl)[C@@H]1CCOC1 575517499 352497593 /nfs/dbraw/zinc/49/75/93/352497593.db2.gz OJYBUSHEYXXFNZ-OFRQFNDLSA-N 0 0 160.600 1.345 10 30 ADEERN Cc1nccc(C(=O)/C=C/Cl)n1 575517627 352498015 /nfs/dbraw/zinc/49/80/15/352498015.db2.gz RTRUHVTXNDMPMH-DUXPYHPUSA-N 0 0 182.610 1.720 10 30 ADEERN Cc1cc(C(=O)/C=C/Cl)nn1C 575517822 352498723 /nfs/dbraw/zinc/49/87/23/352498723.db2.gz VNQWULVZLRRZFS-ONEGZZNKSA-N 0 0 184.626 1.664 10 30 ADEERN Cn1ccc(C(=O)/C=C/Cl)n1 575518003 352499813 /nfs/dbraw/zinc/49/98/13/352499813.db2.gz ZOIVCRBNMLMZSO-DUXPYHPUSA-N 0 0 170.599 1.355 10 30 ADEERN O=C(/C=C/Cl)c1csnn1 575517966 352499836 /nfs/dbraw/zinc/49/98/36/352499836.db2.gz XVWWGUUIDSMXJG-OWOJBTEDSA-N 0 0 174.612 1.473 10 30 ADEERN O=C(/C=C/Cl)c1cncnc1 575517964 352499904 /nfs/dbraw/zinc/49/99/04/352499904.db2.gz XJRYIGUXTAEMHI-OWOJBTEDSA-N 0 0 168.583 1.412 10 30 ADEERN Cc1c(C(=O)/C=C/Cl)cnn1C 575518043 352500014 /nfs/dbraw/zinc/50/00/14/352500014.db2.gz ZZUYBAFXLHVOTB-ONEGZZNKSA-N 0 0 184.626 1.664 10 30 ADEERN C#CC(C)(C)Nc1ccnc(F)n1 575518024 352500030 /nfs/dbraw/zinc/50/00/30/352500030.db2.gz JJHXVJNZYOKUAT-UHFFFAOYSA-N 0 0 179.198 1.439 10 30 ADEERN O=C(/C=C/Cl)c1ccncn1 575518046 352500219 /nfs/dbraw/zinc/50/02/19/352500219.db2.gz BTXXCBVBTKKPHJ-HNQUOIGGSA-N 0 0 168.583 1.412 10 30 ADEERN Cc1nn(C)cc1C(=O)/C=C/Cl 575518081 352500229 /nfs/dbraw/zinc/50/02/29/352500229.db2.gz JFIAGJGCBMHCEI-ONEGZZNKSA-N 0 0 184.626 1.664 10 30 ADEERN C[C@]1(C(=O)/C=C/Cl)CCCO1 575518216 352500667 /nfs/dbraw/zinc/50/06/67/352500667.db2.gz PTFYSRXZNODPFD-RYEJSQLPSA-N 0 0 174.627 1.877 10 30 ADEERN N#C[C@]1(NC2CC2)CCCSCC1 575518153 352500525 /nfs/dbraw/zinc/50/05/25/352500525.db2.gz LUFQHTGDNDXSLW-JTQLQIEISA-N 0 0 196.319 1.918 10 30 ADEERN N#C[C@@]1(NC2CC2)CCCSCC1 575518155 352500585 /nfs/dbraw/zinc/50/05/85/352500585.db2.gz LUFQHTGDNDXSLW-SNVBAGLBSA-N 0 0 196.319 1.918 10 30 ADEERN C[C@@]1(C(=O)/C=C/Cl)CCCO1 575518217 352500684 /nfs/dbraw/zinc/50/06/84/352500684.db2.gz PTFYSRXZNODPFD-WGAJWPLOSA-N 0 0 174.627 1.877 10 30 ADEERN N#CCC(=O)N[C@H]1CCCSCC1 575518360 352501417 /nfs/dbraw/zinc/50/14/17/352501417.db2.gz NUTNWKBUIQQHHT-QMMMGPOBSA-N 0 0 198.291 1.302 10 30 ADEERN N#Cc1ccc(C(=O)/C=C/Cl)nc1 575518290 352501586 /nfs/dbraw/zinc/50/15/86/352501586.db2.gz ZWNPLTBXXWEDBQ-ONEGZZNKSA-N 0 0 192.605 1.888 10 30 ADEERN N#CCC(=O)N[C@@H]1CCCSCC1 575518359 352501715 /nfs/dbraw/zinc/50/17/15/352501715.db2.gz NUTNWKBUIQQHHT-MRVPVSSYSA-N 0 0 198.291 1.302 10 30 ADEERN O=C1C=C(c2cncs2)CC1 575518541 352503085 /nfs/dbraw/zinc/50/30/85/352503085.db2.gz YSGDWWUCHIBUEW-UHFFFAOYSA-N 0 0 165.217 1.889 10 30 ADEERN O=C1CCC=C1c1cncs1 575518554 352503284 /nfs/dbraw/zinc/50/32/84/352503284.db2.gz ZQRCWAFSBQNXCS-UHFFFAOYSA-N 0 0 165.217 1.889 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@H](C)[C@H]1C 575518868 352503721 /nfs/dbraw/zinc/50/37/21/352503721.db2.gz AOSKDJQZCDNTQI-DJLDLDEBSA-N 0 0 165.236 1.170 10 30 ADEERN N#CCN[C@@H]1CCCSCC1 575518747 352503751 /nfs/dbraw/zinc/50/37/51/352503751.db2.gz SQCODIOIBQNEOO-MRVPVSSYSA-N 0 0 170.281 1.385 10 30 ADEERN N#C[C@@]1(N)CCCSCC1 575518741 352503815 /nfs/dbraw/zinc/50/38/15/352503815.db2.gz SMDMFCVHVDUDRD-SSDOTTSWSA-N 0 0 156.254 1.125 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@H](C)[C@@H]1C 575518871 352503839 /nfs/dbraw/zinc/50/38/39/352503839.db2.gz AOSKDJQZCDNTQI-XHNCKOQMSA-N 0 0 165.236 1.170 10 30 ADEERN N#CCN[C@H]1CCCSCC1 575518748 352503854 /nfs/dbraw/zinc/50/38/54/352503854.db2.gz SQCODIOIBQNEOO-QMMMGPOBSA-N 0 0 170.281 1.385 10 30 ADEERN C#CCN[C@]1(C#N)CCCSCC1 575518750 352503931 /nfs/dbraw/zinc/50/39/31/352503931.db2.gz STLMDOQBGCENEM-SNVBAGLBSA-N 0 0 194.303 1.389 10 30 ADEERN C#CCN[C@@]1(C#N)CCCSCC1 575518749 352503948 /nfs/dbraw/zinc/50/39/48/352503948.db2.gz STLMDOQBGCENEM-JTQLQIEISA-N 0 0 194.303 1.389 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@@H](C)[C@H]1C 575518870 352503971 /nfs/dbraw/zinc/50/39/71/352503971.db2.gz AOSKDJQZCDNTQI-IWSPIJDZSA-N 0 0 165.236 1.170 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@@H](C)[C@@H]1C 575518869 352503977 /nfs/dbraw/zinc/50/39/77/352503977.db2.gz AOSKDJQZCDNTQI-HRDYMLBCSA-N 0 0 165.236 1.170 10 30 ADEERN N#C[C@]1(N)CCCSCC1 575518742 352504048 /nfs/dbraw/zinc/50/40/48/352504048.db2.gz SMDMFCVHVDUDRD-ZETCQYMHSA-N 0 0 156.254 1.125 10 30 ADEERN C#CC(=O)N[C@H]1CC[C@H](C)SC1 575518938 352504364 /nfs/dbraw/zinc/50/43/64/352504364.db2.gz CGKJECZVKQSDES-YUMQZZPRSA-N 0 0 183.276 1.020 10 30 ADEERN C#CC(=O)NC1CCC(SC)CC1 575518931 352504392 /nfs/dbraw/zinc/50/43/92/352504392.db2.gz CDMQAFMKNCKZOF-UHFFFAOYSA-N 0 0 197.303 1.410 10 30 ADEERN C#CC(=O)N[C@H]1CC[C@@H](C)SC1 575518937 352504429 /nfs/dbraw/zinc/50/44/29/352504429.db2.gz CGKJECZVKQSDES-SFYZADRCSA-N 0 0 183.276 1.020 10 30 ADEERN C[C@@H](C#N)N[C@H]1CCCSCC1 575518989 352504630 /nfs/dbraw/zinc/50/46/30/352504630.db2.gz XVJINRLVUKQDMA-IUCAKERBSA-N 0 0 184.308 1.774 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@@H](C)SC1 575518935 352504643 /nfs/dbraw/zinc/50/46/43/352504643.db2.gz CGKJECZVKQSDES-HTQZYQBOSA-N 0 0 183.276 1.020 10 30 ADEERN C[C@@H](C#N)N[C@@H]1CCCSCC1 575518988 352504849 /nfs/dbraw/zinc/50/48/49/352504849.db2.gz XVJINRLVUKQDMA-DTWKUNHWSA-N 0 0 184.308 1.774 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@H](C)SC1 575518936 352504867 /nfs/dbraw/zinc/50/48/67/352504867.db2.gz CGKJECZVKQSDES-JGVFFNPUSA-N 0 0 183.276 1.020 10 30 ADEERN C[C@H](C#N)N[C@@H]1CCCSCC1 575518990 352504920 /nfs/dbraw/zinc/50/49/20/352504920.db2.gz XVJINRLVUKQDMA-RKDXNWHRSA-N 0 0 184.308 1.774 10 30 ADEERN C[C@H](C#N)N[C@H]1CCCSCC1 575518987 352504988 /nfs/dbraw/zinc/50/49/88/352504988.db2.gz XVJINRLVUKQDMA-BDAKNGLRSA-N 0 0 184.308 1.774 10 30 ADEERN C#CC(=O)NC1(C2(C)CC2)CC1 575518921 352505065 /nfs/dbraw/zinc/50/50/65/352505065.db2.gz BTGRNOBUKFAVQG-UHFFFAOYSA-N 0 0 163.220 1.069 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@@H](CC)[C@H]1C 575519108 352505484 /nfs/dbraw/zinc/50/54/84/352505484.db2.gz FVSFIXGLIHWQGS-OPRDCNLKSA-N 0 0 179.263 1.561 10 30 ADEERN C#CC(=O)N[C@H]1CCCCC1(F)F 575519088 352505573 /nfs/dbraw/zinc/50/55/73/352505573.db2.gz FNVWKBRJROJDCQ-ZETCQYMHSA-N 0 0 187.189 1.314 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@@H](CC)[C@@H]1C 575519105 352505680 /nfs/dbraw/zinc/50/56/80/352505680.db2.gz FVSFIXGLIHWQGS-IVZWLZJFSA-N 0 0 179.263 1.561 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@H](CC)[C@H]1C 575519106 352505824 /nfs/dbraw/zinc/50/58/24/352505824.db2.gz FVSFIXGLIHWQGS-KXUCPTDWSA-N 0 0 179.263 1.561 10 30 ADEERN C#CC(=O)N[C@@H]1CC[C@H](CC)[C@@H]1C 575519107 352505862 /nfs/dbraw/zinc/50/58/62/352505862.db2.gz FVSFIXGLIHWQGS-LPEHRKFASA-N 0 0 179.263 1.561 10 30 ADEERN C#CC(=O)N[C@@H]1CCCCC1(F)F 575519086 352505867 /nfs/dbraw/zinc/50/58/67/352505867.db2.gz FNVWKBRJROJDCQ-SSDOTTSWSA-N 0 0 187.189 1.314 10 30 ADEERN C#CC(=O)NC1(CCC)CC1 575519274 352506055 /nfs/dbraw/zinc/50/60/55/352506055.db2.gz HFHWIYJEPXOROC-UHFFFAOYSA-N 0 0 151.209 1.069 10 30 ADEERN C#CC(=O)NC1C[C@@H]2CC[C@H](C1)S2 575519289 352506218 /nfs/dbraw/zinc/50/62/18/352506218.db2.gz HQNYZVXIXAWBHO-CBLAIPOGSA-N 0 0 195.287 1.162 10 30 ADEERN C#CC(=O)NC[C@H]1CCCC1(F)F 575519281 352506290 /nfs/dbraw/zinc/50/62/90/352506290.db2.gz HMUBTVACMBIGJZ-SSDOTTSWSA-N 0 0 187.189 1.171 10 30 ADEERN C#CC(=O)NC[C@@H]1CCCC1(F)F 575519282 352506465 /nfs/dbraw/zinc/50/64/65/352506465.db2.gz HMUBTVACMBIGJZ-ZETCQYMHSA-N 0 0 187.189 1.171 10 30 ADEERN C#CC(=O)NC(C)(C)C(F)(F)F 575519547 352507529 /nfs/dbraw/zinc/50/75/29/352507529.db2.gz MIZUMBRTJYXTMB-UHFFFAOYSA-N 0 0 179.141 1.077 10 30 ADEERN C#C[C@H]1CCCN(C(=O)NCC)C1 575519442 352507747 /nfs/dbraw/zinc/50/77/47/352507747.db2.gz WENUXMFDBMYDTE-VIFPVBQESA-N 0 0 180.251 1.061 10 30 ADEERN C#C[C@@H]1CCCN(C(=O)NCC)C1 575519441 352507924 /nfs/dbraw/zinc/50/79/24/352507924.db2.gz WENUXMFDBMYDTE-SECBINFHSA-N 0 0 180.251 1.061 10 30 ADEERN C#CC(=O)NCc1csc(C)c1C 575519612 352508617 /nfs/dbraw/zinc/50/86/17/352508617.db2.gz OMDUJWVZHUWOFJ-UHFFFAOYSA-N 0 0 193.271 1.614 10 30 ADEERN C#CC(=O)NC(C)(C)C(C)(F)F 575519734 352509212 /nfs/dbraw/zinc/50/92/12/352509212.db2.gz TTXKKKJZXUJRBG-UHFFFAOYSA-N 0 0 175.178 1.170 10 30 ADEERN C#CC(=O)NC[C@@H]1CC[C@@H]2C[C@@H]2C1 575519825 352509248 /nfs/dbraw/zinc/50/92/48/352509248.db2.gz WTEUHHZHJZLBLR-BBBLOLIVSA-N 0 0 177.247 1.172 10 30 ADEERN C#CC(=O)NC[C@@H]1CC[C@H]2C[C@H]2C1 575519826 352509268 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KRJLURFMRWWCRM-ONGXEEELSA-N 0 0 179.263 1.705 10 30 ADEERN N#C[C@]1(N)CCC12CCCC2 575522910 352523941 /nfs/dbraw/zinc/52/39/41/352523941.db2.gz KUDUESRXANEKSB-SECBINFHSA-N 0 0 150.225 1.562 10 30 ADEERN N#C[C@@]1(N)CCC12CCCC2 575522911 352524053 /nfs/dbraw/zinc/52/40/53/352524053.db2.gz KUDUESRXANEKSB-VIFPVBQESA-N 0 0 150.225 1.562 10 30 ADEERN O=C[C@H](O)Cc1ccsc1Cl 575523109 352524682 /nfs/dbraw/zinc/52/46/82/352524682.db2.gz GSSRMSJRGQTSHP-ZCFIWIBFSA-N 0 0 190.651 1.504 10 30 ADEERN CC#CCC(=O)[C@H]1CCOC1(C)C 575523097 352524696 /nfs/dbraw/zinc/52/46/96/352524696.db2.gz GMHHCVFKZLMJJE-SECBINFHSA-N 0 0 180.247 1.784 10 30 ADEERN CC#CCC(=O)[C@@H]1CCOC1(C)C 575523098 352525010 /nfs/dbraw/zinc/52/50/10/352525010.db2.gz GMHHCVFKZLMJJE-VIFPVBQESA-N 0 0 180.247 1.784 10 30 ADEERN O=C[C@@H](O)Cc1ccsc1Cl 575523108 352525064 /nfs/dbraw/zinc/52/50/64/352525064.db2.gz GSSRMSJRGQTSHP-LURJTMIESA-N 0 0 190.651 1.504 10 30 ADEERN CN[C@]1(C#N)CCC12CCCC2 575523344 352525326 /nfs/dbraw/zinc/52/53/26/352525326.db2.gz PWSTZLXPOPRAMK-JTQLQIEISA-N 0 0 164.252 1.822 10 30 ADEERN CN[C@@]1(C#N)CCC12CCCC2 575523345 352525359 /nfs/dbraw/zinc/52/53/59/352525359.db2.gz PWSTZLXPOPRAMK-SNVBAGLBSA-N 0 0 164.252 1.822 10 30 ADEERN C#CC(=O)[C@H]1CCOC1(C)C 575523458 352526184 /nfs/dbraw/zinc/52/61/84/352526184.db2.gz KURKYXIRHXVPIQ-SSDOTTSWSA-N 0 0 152.193 1.004 10 30 ADEERN C#CC(=O)[C@@H]1CCOC1(C)C 575523459 352526326 /nfs/dbraw/zinc/52/63/26/352526326.db2.gz KURKYXIRHXVPIQ-ZETCQYMHSA-N 0 0 152.193 1.004 10 30 ADEERN C#CCC(=O)[C@H]1CCOC1(C)C 575523689 352527011 /nfs/dbraw/zinc/52/70/11/352527011.db2.gz MVHMPTFNMNGOJS-MRVPVSSYSA-N 0 0 166.220 1.394 10 30 ADEERN C#CCC(=O)[C@@H]1CCOC1(C)C 575523691 352527060 /nfs/dbraw/zinc/52/70/60/352527060.db2.gz MVHMPTFNMNGOJS-QMMMGPOBSA-N 0 0 166.220 1.394 10 30 ADEERN O=C1C=C(N2C[C@H]3CC[C@H]3C2)CC1 575524071 352528167 /nfs/dbraw/zinc/52/81/67/352528167.db2.gz QUFHUOCSDKFIMT-DTORHVGOSA-N 0 0 177.247 1.575 10 30 ADEERN O=C1C=C(N2C[C@H]3CC[C@@H]3C2)CC1 575524073 352528266 /nfs/dbraw/zinc/52/82/66/352528266.db2.gz QUFHUOCSDKFIMT-RKDXNWHRSA-N 0 0 177.247 1.575 10 30 ADEERN O=C1C=C(N2C[C@@H]3CC[C@H]3C2)CC1 575524072 352528381 /nfs/dbraw/zinc/52/83/81/352528381.db2.gz QUFHUOCSDKFIMT-IUCAKERBSA-N 0 0 177.247 1.575 10 30 ADEERN C=CCN1C[C@@H](C)C(=O)[C@H](C)C1 575524122 352528831 /nfs/dbraw/zinc/52/88/31/352528831.db2.gz AHRRMMFGTYMOJR-RKDXNWHRSA-N 0 0 167.252 1.329 10 30 ADEERN C=CCN1C[C@H](C)C(=O)[C@H](C)C1 575524120 352528924 /nfs/dbraw/zinc/52/89/24/352528924.db2.gz AHRRMMFGTYMOJR-DTORHVGOSA-N 0 0 167.252 1.329 10 30 ADEERN C=CCN1C[C@H](C)C(=O)[C@@H](C)C1 575524121 352529017 /nfs/dbraw/zinc/52/90/17/352529017.db2.gz AHRRMMFGTYMOJR-IUCAKERBSA-N 0 0 167.252 1.329 10 30 ADEERN C#CCC(=O)N[C@H]1CC=CCC1 575524508 352530139 /nfs/dbraw/zinc/53/01/39/352530139.db2.gz CTIYJEAUUZHNKN-VIFPVBQESA-N 0 0 163.220 1.235 10 30 ADEERN N#Cc1cc(Cl)ccc1NC(N)=O 575524445 352530146 /nfs/dbraw/zinc/53/01/46/352530146.db2.gz 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352532759 /nfs/dbraw/zinc/53/27/59/352532759.db2.gz HSRPTQSRSFRGCN-NXEZZACHSA-N 0 0 179.263 1.705 10 30 ADEERN C=C(C)C(=O)[C@@H]1CCOC1(C)C 575524965 352532859 /nfs/dbraw/zinc/53/28/59/352532859.db2.gz WVWHRTVNNWAQBU-QMMMGPOBSA-N 0 0 168.236 1.947 10 30 ADEERN C=C(C)C(=O)[C@H]1CCOC1(C)C 575524964 352532977 /nfs/dbraw/zinc/53/29/77/352532977.db2.gz WVWHRTVNNWAQBU-MRVPVSSYSA-N 0 0 168.236 1.947 10 30 ADEERN C#CCC(=O)N[C@H]1CCC[C@@H](C)C1 575525250 352533374 /nfs/dbraw/zinc/53/33/74/352533374.db2.gz HSRPTQSRSFRGCN-ZJUUUORDSA-N 0 0 179.263 1.705 10 30 ADEERN C[C@H](C#N)NC1(C2CC2)CC1 575525095 352533459 /nfs/dbraw/zinc/53/34/59/352533459.db2.gz AAVZXOWXDLXFSH-SSDOTTSWSA-N 0 0 150.225 1.431 10 30 ADEERN C[C@H](C#N)N[C@H]1COC2(CCC2)C1 575525261 352533470 /nfs/dbraw/zinc/53/34/70/352533470.db2.gz YUWGRIMIZFKCCY-RKDXNWHRSA-N 0 0 180.251 1.200 10 30 ADEERN C[C@@H](C#N)N[C@@H]1COC2(CCC2)C1 575525260 352533475 /nfs/dbraw/zinc/53/34/75/352533475.db2.gz YUWGRIMIZFKCCY-IUCAKERBSA-N 0 0 180.251 1.200 10 30 ADEERN C[C@H](S)C(=O)NC1CC2(CCC2)C1 575525185 352533535 /nfs/dbraw/zinc/53/35/35/352533535.db2.gz CCMHOPZRUULZNK-ZETCQYMHSA-N 0 0 199.319 1.754 10 30 ADEERN C[C@@H](S)C(=O)NC1CC2(CCC2)C1 575525184 352533551 /nfs/dbraw/zinc/53/35/51/352533551.db2.gz CCMHOPZRUULZNK-SSDOTTSWSA-N 0 0 199.319 1.754 10 30 ADEERN C[C@@H](C#N)NC1(C2CC2)CC1 575525100 352533559 /nfs/dbraw/zinc/53/35/59/352533559.db2.gz AAVZXOWXDLXFSH-ZETCQYMHSA-N 0 0 150.225 1.431 10 30 ADEERN C[C@@H](C#N)N[C@H]1COC2(CCC2)C1 575525259 352533615 /nfs/dbraw/zinc/53/36/15/352533615.db2.gz YUWGRIMIZFKCCY-DTWKUNHWSA-N 0 0 180.251 1.200 10 30 ADEERN C#CCC(=O)NC1CC2(CCC2)C1 575525180 352533700 /nfs/dbraw/zinc/53/37/00/352533700.db2.gz BXWDVSSAPAIYHA-UHFFFAOYSA-N 0 0 177.247 1.459 10 30 ADEERN C[C@H](C#N)N[C@@H]1COC2(CCC2)C1 575525256 352533719 /nfs/dbraw/zinc/53/37/19/352533719.db2.gz YUWGRIMIZFKCCY-BDAKNGLRSA-N 0 0 180.251 1.200 10 30 ADEERN C#CCC(=O)N[C@H]1CCC[C@H](C)C1 575525246 352533728 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C[C@@H](C#N)N1C[C@@H](C)C(=O)[C@H](C)C1 575525813 352537012 /nfs/dbraw/zinc/53/70/12/352537012.db2.gz NESWWLWLTFRBMF-HLTSFMKQSA-N 0 0 180.251 1.055 10 30 ADEERN CC#CCN1C[C@H](C)C(=O)[C@@H](C)C1 575525880 352537052 /nfs/dbraw/zinc/53/70/52/352537052.db2.gz OIBCWNHYIPSWNK-UWVGGRQHSA-N 0 0 179.263 1.167 10 30 ADEERN CC#CCN1C[C@@H](C)C(=O)[C@H](C)C1 575525879 352537270 /nfs/dbraw/zinc/53/72/70/352537270.db2.gz OIBCWNHYIPSWNK-NXEZZACHSA-N 0 0 179.263 1.167 10 30 ADEERN C[C@H]1CN([C@@H](C)C#N)C[C@@H](C)C1=O 575525816 352537277 /nfs/dbraw/zinc/53/72/77/352537277.db2.gz NESWWLWLTFRBMF-YIZRAAEISA-N 0 0 180.251 1.055 10 30 ADEERN C[C@H]1CN([C@H](C)C#N)C[C@@H](C)C1=O 575525814 352537392 /nfs/dbraw/zinc/53/73/92/352537392.db2.gz NESWWLWLTFRBMF-HRDYMLBCSA-N 0 0 180.251 1.055 10 30 ADEERN C[C@H](C#N)NC1CC2(CCC2)C1 575526001 352537931 /nfs/dbraw/zinc/53/79/31/352537931.db2.gz NVDZYTUITKXLOE-MRVPVSSYSA-N 0 0 164.252 1.821 10 30 ADEERN C[C@@H](C#N)NC1CC2(CCC2)C1 575526002 352538108 /nfs/dbraw/zinc/53/81/08/352538108.db2.gz NVDZYTUITKXLOE-QMMMGPOBSA-N 0 0 164.252 1.821 10 30 ADEERN N#CCNC1CC2(CCC2)C1 575525983 352538217 /nfs/dbraw/zinc/53/82/17/352538217.db2.gz NFNQGASPYAEOAI-UHFFFAOYSA-N 0 0 150.225 1.432 10 30 ADEERN C#CCC(=O)N[C@@]1(C)CC=CCC1 575526396 352539395 /nfs/dbraw/zinc/53/93/95/352539395.db2.gz UMVDNAWIOQJAHE-NSHDSACASA-N 0 0 177.247 1.625 10 30 ADEERN C#CCC(=O)N[C@]1(C)CC=CCC1 575526394 352539437 /nfs/dbraw/zinc/53/94/37/352539437.db2.gz UMVDNAWIOQJAHE-LLVKDONJSA-N 0 0 177.247 1.625 10 30 ADEERN C#CCNC(=O)[C@]12CCCC[C@H]1C2 575526512 352540214 /nfs/dbraw/zinc/54/02/14/352540214.db2.gz UJRLBOOBCSQTCQ-ONGXEEELSA-N 0 0 177.247 1.316 10 30 ADEERN C#CCNC(=O)[C@@]12CCCC[C@@H]1C2 575526511 352540291 /nfs/dbraw/zinc/54/02/91/352540291.db2.gz UJRLBOOBCSQTCQ-MWLCHTKSSA-N 0 0 177.247 1.316 10 30 ADEERN C#CCC(=O)NCC(C)(C)C 575526526 352540418 /nfs/dbraw/zinc/54/04/18/352540418.db2.gz UTGXKYMADXEFDB-UHFFFAOYSA-N 0 0 153.225 1.172 10 30 ADEERN O=C1C=C(NC2(C3CC3)CC2)CC1 575526885 352541515 /nfs/dbraw/zinc/54/15/15/352541515.db2.gz ZBXJVNPMNBCOID-UHFFFAOYSA-N 0 0 177.247 1.765 10 30 ADEERN O=C[C@@H]1CC[C@@H]([C@@H]2CCCCO2)O1 575527234 352542801 /nfs/dbraw/zinc/54/28/01/352542801.db2.gz FNGFBQGLIZTBCA-GUBZILKMSA-N 0 0 184.235 1.302 10 30 ADEERN O=C[C@@H]1CC[C@@H]([C@H]2CCCCO2)O1 575527233 352542826 /nfs/dbraw/zinc/54/28/26/352542826.db2.gz FNGFBQGLIZTBCA-AEJSXWLSSA-N 0 0 184.235 1.302 10 30 ADEERN O=C[C@@H]1CC[C@H]([C@@H]2CCCCO2)O1 575527236 352542962 /nfs/dbraw/zinc/54/29/62/352542962.db2.gz FNGFBQGLIZTBCA-LPEHRKFASA-N 0 0 184.235 1.302 10 30 ADEERN O=C[C@@H]1CC[C@H]([C@H]2CCCCO2)O1 575527235 352542966 /nfs/dbraw/zinc/54/29/66/352542966.db2.gz FNGFBQGLIZTBCA-IVZWLZJFSA-N 0 0 184.235 1.302 10 30 ADEERN NC(=S)NN=C1CCC12CCCC2 575527272 352543030 /nfs/dbraw/zinc/54/30/30/352543030.db2.gz GOXVWOHJPSOJLG-UHFFFAOYSA-N 0 0 197.307 1.530 10 30 ADEERN O=CC[C@@H]1C[C@H]2C[C@H]2C1 575527767 352544657 /nfs/dbraw/zinc/54/46/57/352544657.db2.gz BPUVQRCRALFWJA-RNLVFQAGSA-N 0 0 124.183 1.622 10 30 ADEERN C#CC[C@@H](O)c1ccc(Cl)c(N)c1 575528000 352545592 /nfs/dbraw/zinc/54/55/92/352545592.db2.gz NBBLNRIORBRMQB-SNVBAGLBSA-N 0 0 195.649 1.979 10 30 ADEERN C#CC[C@H](O)c1ccc(Cl)c(N)c1 575527999 352546017 /nfs/dbraw/zinc/54/60/17/352546017.db2.gz NBBLNRIORBRMQB-JTQLQIEISA-N 0 0 195.649 1.979 10 30 ADEERN CO[C@]1(C=O)CCC12CCCC2 575528387 352547579 /nfs/dbraw/zinc/54/75/79/352547579.db2.gz SAVZIXWOVFNVPM-JTQLQIEISA-N 0 0 168.236 1.925 10 30 ADEERN CO[C@@]1(C=O)CCC12CCCC2 575528389 352547798 /nfs/dbraw/zinc/54/77/98/352547798.db2.gz SAVZIXWOVFNVPM-SNVBAGLBSA-N 0 0 168.236 1.925 10 30 ADEERN Cn1ncc(C2=CCCC2=O)c1Cl 575528707 352548720 /nfs/dbraw/zinc/54/87/20/352548720.db2.gz USFFYQSQOJSIKO-UHFFFAOYSA-N 0 0 196.637 1.820 10 30 ADEERN C#C[C@H](O)c1ccc(Cl)c(N)c1 575529045 352550059 /nfs/dbraw/zinc/55/00/59/352550059.db2.gz XNYLQTDFDZNKJZ-VIFPVBQESA-N 0 0 181.622 1.589 10 30 ADEERN C=CC(=O)Cc1nnc(C)s1 575528933 352550209 /nfs/dbraw/zinc/55/02/09/352550209.db2.gz SIXUOJFZQZDULX-UHFFFAOYSA-N 0 0 168.221 1.144 10 30 ADEERN NN=C(N)c1cc2cscc2s1 575529336 352551389 /nfs/dbraw/zinc/55/13/89/352551389.db2.gz XCBNSBNJADGPRB-UHFFFAOYSA-N 0 0 197.288 1.542 10 30 ADEERN C#CCNC1(C(F)F)CC1 575529662 352552291 /nfs/dbraw/zinc/55/22/91/352552291.db2.gz BCXWHJHDTNVXGB-UHFFFAOYSA-N 0 0 145.152 1.007 10 30 ADEERN N#CCNCc1ccc(Cl)o1 575529779 352552770 /nfs/dbraw/zinc/55/27/70/352552770.db2.gz DOQYOKNITVYRAB-UHFFFAOYSA-N 0 0 170.599 1.546 10 30 ADEERN CC#CCNC1(C(F)F)CC1 575529714 352552810 /nfs/dbraw/zinc/55/28/10/352552810.db2.gz CUKUONJRFAVTPU-UHFFFAOYSA-N 0 0 159.179 1.397 10 30 ADEERN C[C@H](C#N)N[C@]12CCC[C@H]1C2 575529731 352552824 /nfs/dbraw/zinc/55/28/24/352552824.db2.gz DDEQUIBFSYLNJQ-VGMNWLOBSA-N 0 0 150.225 1.431 10 30 ADEERN N#CCN[C@]12CCC[C@H]1C2 575529778 352552851 /nfs/dbraw/zinc/55/28/51/352552851.db2.gz DOQRYXVWWRMYCP-YUMQZZPRSA-N 0 0 136.198 1.042 10 30 ADEERN N#CCN[C@@]12CCC[C@@H]1C2 575529772 352552970 /nfs/dbraw/zinc/55/29/70/352552970.db2.gz DOQRYXVWWRMYCP-HTQZYQBOSA-N 0 0 136.198 1.042 10 30 ADEERN C[C@H](C#N)N[C@@]12CCC[C@@H]1C2 575529730 352553018 /nfs/dbraw/zinc/55/30/18/352553018.db2.gz DDEQUIBFSYLNJQ-IWSPIJDZSA-N 0 0 150.225 1.431 10 30 ADEERN CC(C)[C@H]1COC[C@H]1C=O 575529806 352553340 /nfs/dbraw/zinc/55/33/40/352553340.db2.gz BQIAPTPPVHPPIR-HTQZYQBOSA-N 0 0 142.198 1.104 10 30 ADEERN CC(C)[C@H]1COC[C@@H]1C=O 575529808 352553387 /nfs/dbraw/zinc/55/33/87/352553387.db2.gz BQIAPTPPVHPPIR-JGVFFNPUSA-N 0 0 142.198 1.104 10 30 ADEERN CC(C)[C@@H]1COC[C@H]1C=O 575529810 352553412 /nfs/dbraw/zinc/55/34/12/352553412.db2.gz BQIAPTPPVHPPIR-SFYZADRCSA-N 0 0 142.198 1.104 10 30 ADEERN C#CC(=O)C1(C(F)F)CC1 575529895 352553404 /nfs/dbraw/zinc/55/34/04/352553404.db2.gz GBJCEFQFGSLHQO-UHFFFAOYSA-N 0 0 144.120 1.234 10 30 ADEERN CC(C)[C@@H]1COC[C@@H]1C=O 575529812 352553419 /nfs/dbraw/zinc/55/34/19/352553419.db2.gz BQIAPTPPVHPPIR-YUMQZZPRSA-N 0 0 142.198 1.104 10 30 ADEERN CC[C@@H]1COC[C@@]12CC[C@@H](C=O)O2 575529957 352553882 /nfs/dbraw/zinc/55/38/82/352553882.db2.gz DAUJPKGZYBKLQJ-UTLUCORTSA-N 0 0 184.235 1.160 10 30 ADEERN CC[C@@H]1COC[C@]12CC[C@@H](C=O)O2 575529945 352553935 /nfs/dbraw/zinc/55/39/35/352553935.db2.gz DAUJPKGZYBKLQJ-KXUCPTDWSA-N 0 0 184.235 1.160 10 30 ADEERN CC[C@@H]1COC[C@]12CC[C@H](C=O)O2 575529947 352554100 /nfs/dbraw/zinc/55/41/00/352554100.db2.gz DAUJPKGZYBKLQJ-OPRDCNLKSA-N 0 0 184.235 1.160 10 30 ADEERN C=CCC[C@H]1COCC1=O 575530386 352556492 /nfs/dbraw/zinc/55/64/92/352556492.db2.gz IONBDXRGYOPPTJ-ZETCQYMHSA-N 0 0 140.182 1.168 10 30 ADEERN C=CCC[C@@H]1COCC1=O 575530385 352556571 /nfs/dbraw/zinc/55/65/71/352556571.db2.gz IONBDXRGYOPPTJ-SSDOTTSWSA-N 0 0 140.182 1.168 10 30 ADEERN CO[C@@H]1C[C@H]1C(=O)C=C(C)C 575530573 352557017 /nfs/dbraw/zinc/55/70/17/352557017.db2.gz DJRVIDSNACDYIH-IONNQARKSA-N 0 0 154.209 1.557 10 30 ADEERN CO[C@H]1C[C@H]1C(=O)C=C(C)C 575530572 352556933 /nfs/dbraw/zinc/55/69/33/352556933.db2.gz DJRVIDSNACDYIH-CBAPKCEASA-N 0 0 154.209 1.557 10 30 ADEERN CO[C@H]1C[C@@H]1C(=O)C=C(C)C 575530571 352557039 /nfs/dbraw/zinc/55/70/39/352557039.db2.gz DJRVIDSNACDYIH-APPZFPTMSA-N 0 0 154.209 1.557 10 30 ADEERN CO[C@@H]1C[C@@H]1C(=O)C=C(C)C 575530574 352557104 /nfs/dbraw/zinc/55/71/04/352557104.db2.gz DJRVIDSNACDYIH-VXNVDRBHSA-N 0 0 154.209 1.557 10 30 ADEERN C[C@H](C#N)N[C@]12CCCC[C@H]1C2 575530743 352557859 /nfs/dbraw/zinc/55/78/59/352557859.db2.gz LMKRYTKFRSRYSY-UTLUCORTSA-N 0 0 164.252 1.821 10 30 ADEERN C[C@@H]1COC[C@]12CC[C@@](C)(C=O)O2 575530750 352557869 /nfs/dbraw/zinc/55/78/69/352557869.db2.gz KARIZOYAMFUXLE-KXUCPTDWSA-N 0 0 184.235 1.160 10 30 ADEERN C[C@H](C#N)N[C@@]12CCCC[C@@H]1C2 575530741 352557898 /nfs/dbraw/zinc/55/78/98/352557898.db2.gz LMKRYTKFRSRYSY-OPRDCNLKSA-N 0 0 164.252 1.821 10 30 ADEERN C[C@@H]1COC[C@@]12CC[C@@](C)(C=O)O2 575530755 352557984 /nfs/dbraw/zinc/55/79/84/352557984.db2.gz KARIZOYAMFUXLE-UTLUCORTSA-N 0 0 184.235 1.160 10 30 ADEERN C[C@@H]1COC[C@]12CC[C@](C)(C=O)O2 575530753 352558131 /nfs/dbraw/zinc/55/81/31/352558131.db2.gz KARIZOYAMFUXLE-OPRDCNLKSA-N 0 0 184.235 1.160 10 30 ADEERN C[C@@H]1COC[C@@]12CC[C@](C)(C=O)O2 575530749 352558145 /nfs/dbraw/zinc/55/81/45/352558145.db2.gz KARIZOYAMFUXLE-BBBLOLIVSA-N 0 0 184.235 1.160 10 30 ADEERN C#CCCC[C@@H]1COCC1=O 575530907 352558630 /nfs/dbraw/zinc/55/86/30/352558630.db2.gz LDBJKJVEOJVSCK-MRVPVSSYSA-N 0 0 152.193 1.005 10 30 ADEERN C#CCCC[C@H]1COCC1=O 575530908 352558657 /nfs/dbraw/zinc/55/86/57/352558657.db2.gz LDBJKJVEOJVSCK-QMMMGPOBSA-N 0 0 152.193 1.005 10 30 ADEERN C=C(CC)C[C@@H]1COCC1=O 575530936 352558660 /nfs/dbraw/zinc/55/86/60/352558660.db2.gz LRWACTQGKYYARU-MRVPVSSYSA-N 0 0 154.209 1.558 10 30 ADEERN C#CC[C@@H](O)c1cccc(N)c1C 575531056 352559158 /nfs/dbraw/zinc/55/91/58/352559158.db2.gz KFDVPQHKKNHMGE-LLVKDONJSA-N 0 0 175.231 1.634 10 30 ADEERN C#CC[C@H](O)c1cccc(N)c1C 575531057 352559316 /nfs/dbraw/zinc/55/93/16/352559316.db2.gz KFDVPQHKKNHMGE-NSHDSACASA-N 0 0 175.231 1.634 10 30 ADEERN C=C(C)CC[C@H]1COCC1=O 575531153 352559587 /nfs/dbraw/zinc/55/95/87/352559587.db2.gz MKMRXVFDJKBFFG-QMMMGPOBSA-N 0 0 154.209 1.558 10 30 ADEERN C=C(C)CC[C@@H]1COCC1=O 575531151 352559618 /nfs/dbraw/zinc/55/96/18/352559618.db2.gz MKMRXVFDJKBFFG-MRVPVSSYSA-N 0 0 154.209 1.558 10 30 ADEERN O=C1C=C(NC2(C(F)F)CC2)CC1 575531080 352559800 /nfs/dbraw/zinc/55/98/00/352559800.db2.gz NBGDFEWTWCZQJQ-UHFFFAOYSA-N 0 0 187.189 1.621 10 30 ADEERN CN[C@@]1(C#N)CCCC12CC2 575536958 352587735 /nfs/dbraw/zinc/58/77/35/352587735.db2.gz BJJPOSQNQGJFAE-SECBINFHSA-N 0 0 150.225 1.432 10 30 ADEERN CC(C)(C)C#CC[C@@H]1COCC1=O 575531534 352561956 /nfs/dbraw/zinc/56/19/56/352561956.db2.gz PRTLXLXTISVNSC-SECBINFHSA-N 0 0 180.247 1.642 10 30 ADEERN CC(C)(C)C#CC[C@H]1COCC1=O 575531536 352561976 /nfs/dbraw/zinc/56/19/76/352561976.db2.gz PRTLXLXTISVNSC-VIFPVBQESA-N 0 0 180.247 1.642 10 30 ADEERN C=CC(=O)C1(C(F)F)CC1 575531658 352561994 /nfs/dbraw/zinc/56/19/94/352561994.db2.gz QTHNGLARVASCKD-UHFFFAOYSA-N 0 0 146.136 1.787 10 30 ADEERN C#C[C@H](C)NC1(C(F)F)CC1 575531642 352562007 /nfs/dbraw/zinc/56/20/07/352562007.db2.gz QOUBHSFONHOLTJ-LURJTMIESA-N 0 0 159.179 1.395 10 30 ADEERN C#C[C@@H](C)NC1(C(F)F)CC1 575531643 352562019 /nfs/dbraw/zinc/56/20/19/352562019.db2.gz QOUBHSFONHOLTJ-ZCFIWIBFSA-N 0 0 159.179 1.395 10 30 ADEERN C=C[C@H](O)c1cccc(N)c1C 575531812 352562961 /nfs/dbraw/zinc/56/29/61/352562961.db2.gz PTJPJPVHSPJOFF-JTQLQIEISA-N 0 0 163.220 1.797 10 30 ADEERN C=C[C@@H](O)c1cccc(N)c1C 575531813 352563097 /nfs/dbraw/zinc/56/30/97/352563097.db2.gz PTJPJPVHSPJOFF-SNVBAGLBSA-N 0 0 163.220 1.797 10 30 ADEERN C[C@H]1C[C@H](NCC#N)C[C@@H](C)O1 575532074 352564026 /nfs/dbraw/zinc/56/40/26/352564026.db2.gz SCEOLOLFEQTPKT-AYMMMOKOSA-N 0 0 168.240 1.056 10 30 ADEERN C[C@H]1CC(NCC#N)C[C@H](C)O1 575532083 352564044 /nfs/dbraw/zinc/56/40/44/352564044.db2.gz SCEOLOLFEQTPKT-YUMQZZPRSA-N 0 0 168.240 1.056 10 30 ADEERN C[C@@H]1CC(NCC#N)C[C@@H](C)O1 575532081 352564137 /nfs/dbraw/zinc/56/41/37/352564137.db2.gz SCEOLOLFEQTPKT-HTQZYQBOSA-N 0 0 168.240 1.056 10 30 ADEERN C#C[C@@H](O)c1cccc(N)c1C 575532229 352565203 /nfs/dbraw/zinc/56/52/03/352565203.db2.gz UUSJERUQKSCIGA-SNVBAGLBSA-N 0 0 161.204 1.244 10 30 ADEERN C[C@H](C#N)NC1(C(F)F)CC1 575532266 352565329 /nfs/dbraw/zinc/56/53/29/352565329.db2.gz VPSMDFIDQYLBIB-RXMQYKEDSA-N 0 0 160.167 1.286 10 30 ADEERN C[C@@H](C#N)NC1(C(F)F)CC1 575532267 352565362 /nfs/dbraw/zinc/56/53/62/352565362.db2.gz VPSMDFIDQYLBIB-YFKPBYRVSA-N 0 0 160.167 1.286 10 30 ADEERN C#C[C@H](O)c1cccc(N)c1C 575532227 352565465 /nfs/dbraw/zinc/56/54/65/352565465.db2.gz UUSJERUQKSCIGA-JTQLQIEISA-N 0 0 161.204 1.244 10 30 ADEERN C[C@@H]1COC[C@@]12CCC[C@H](C=O)O2 575532336 352565752 /nfs/dbraw/zinc/56/57/52/352565752.db2.gz XMPWNCNSWQMRKT-BBBLOLIVSA-N 0 0 184.235 1.160 10 30 ADEERN C[C@@H]1COC[C@]12CCC[C@@H](C=O)O2 575532337 352565830 /nfs/dbraw/zinc/56/58/30/352565830.db2.gz XMPWNCNSWQMRKT-KXUCPTDWSA-N 0 0 184.235 1.160 10 30 ADEERN CC#CCC[C@@H]1COCC1=O 575532404 352565843 /nfs/dbraw/zinc/56/58/43/352565843.db2.gz YZMHLLXKVIEMCQ-MRVPVSSYSA-N 0 0 152.193 1.005 10 30 ADEERN C[C@@H]1COC[C@]12CCC[C@H](C=O)O2 575532338 352565881 /nfs/dbraw/zinc/56/58/81/352565881.db2.gz XMPWNCNSWQMRKT-OPRDCNLKSA-N 0 0 184.235 1.160 10 30 ADEERN C[C@@H]1COC[C@@]12CCC[C@@H](C=O)O2 575532339 352565888 /nfs/dbraw/zinc/56/58/88/352565888.db2.gz XMPWNCNSWQMRKT-UTLUCORTSA-N 0 0 184.235 1.160 10 30 ADEERN CC#CCC[C@H]1COCC1=O 575532406 352565905 /nfs/dbraw/zinc/56/59/05/352565905.db2.gz YZMHLLXKVIEMCQ-QMMMGPOBSA-N 0 0 152.193 1.005 10 30 ADEERN C#CC(=O)C1(C(C)C)CC1 575532552 352566245 /nfs/dbraw/zinc/56/62/45/352566245.db2.gz WLZOMLJOJNJHOA-UHFFFAOYSA-N 0 0 136.194 1.625 10 30 ADEERN N#CCNC(=O)[C@@]12CCCC[C@@H]1C2 575532452 352566336 /nfs/dbraw/zinc/56/63/36/352566336.db2.gz OHSBNJYUOUEIJB-PSASIEDQSA-N 0 0 178.235 1.206 10 30 ADEERN N#CCNC(=O)[C@]12CCCC[C@H]1C2 575532455 352566410 /nfs/dbraw/zinc/56/64/10/352566410.db2.gz 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C#C[C@H](O)c1ccc(N)c(C)c1 575532915 352568739 /nfs/dbraw/zinc/56/87/39/352568739.db2.gz YXFUJUKUUGBSSH-JTQLQIEISA-N 0 0 161.204 1.244 10 30 ADEERN C#CCC(=O)C1(C(F)F)CC1 575532928 352568759 /nfs/dbraw/zinc/56/87/59/352568759.db2.gz YTDWZOIARPZOEW-UHFFFAOYSA-N 0 0 158.147 1.624 10 30 ADEERN C[C@H](C#N)NC1C[C@@H](C)O[C@H](C)C1 575532951 352568763 /nfs/dbraw/zinc/56/87/63/352568763.db2.gz ZCHHJRCAFXUTPB-IWSPIJDZSA-N 0 0 182.267 1.444 10 30 ADEERN C#C[C@@H](O)c1ccc(N)c(C)c1 575532917 352568770 /nfs/dbraw/zinc/56/87/70/352568770.db2.gz YXFUJUKUUGBSSH-SNVBAGLBSA-N 0 0 161.204 1.244 10 30 ADEERN C[C@H](C#N)NC(=O)[C@]12CCC[C@H]1C2 575532947 352568781 /nfs/dbraw/zinc/56/87/81/352568781.db2.gz PWFVDMZWCFMCIW-WEDXCCLWSA-N 0 0 178.235 1.205 10 30 ADEERN NC(=S)NN=C1C[C@H]2CC[C@@H](C1)C2 575533129 352569848 /nfs/dbraw/zinc/56/98/48/352569848.db2.gz DZXFATYJEJFVBN-KNVOCYPGSA-N 0 0 197.307 1.386 10 30 ADEERN C=CC(=O)[C@]12CCC[C@H]1C2 575533213 352569921 /nfs/dbraw/zinc/56/99/21/352569921.db2.gz 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575533431 352571028 /nfs/dbraw/zinc/57/10/28/352571028.db2.gz JUJMLGDYAJQESF-SSDOTTSWSA-N 0 0 179.223 1.204 10 30 ADEERN C[C@H]1CC[C@H](N[C@H](C)C#N)CS1 575533481 352571190 /nfs/dbraw/zinc/57/11/90/352571190.db2.gz BTQQBGCFZFGFBI-VGMNWLOBSA-N 0 0 184.308 1.772 10 30 ADEERN C[C@]1(C=O)CC[C@](C)(C(F)F)O1 575533548 352571540 /nfs/dbraw/zinc/57/15/40/352571540.db2.gz HZQXPMPRBJLQNF-HTQZYQBOSA-N 0 0 178.178 1.778 10 30 ADEERN C[C@@]1(C=O)CC[C@@](C)(C(F)F)O1 575533551 352571705 /nfs/dbraw/zinc/57/17/05/352571705.db2.gz HZQXPMPRBJLQNF-YUMQZZPRSA-N 0 0 178.178 1.778 10 30 ADEERN C[C@@]1(C=O)CC[C@](C)(C(F)F)O1 575533549 352571731 /nfs/dbraw/zinc/57/17/31/352571731.db2.gz HZQXPMPRBJLQNF-JGVFFNPUSA-N 0 0 178.178 1.778 10 30 ADEERN C[C@@]1(C(F)F)CC[C@](C)(C=O)O1 575533550 352571767 /nfs/dbraw/zinc/57/17/67/352571767.db2.gz HZQXPMPRBJLQNF-SFYZADRCSA-N 0 0 178.178 1.778 10 30 ADEERN C[C@H]1CC[C@@H](NC(=O)CC#N)CS1 575533665 352572228 /nfs/dbraw/zinc/57/22/28/352572228.db2.gz 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575533930 352572944 /nfs/dbraw/zinc/57/29/44/352572944.db2.gz KLGNSWXCTIHFCM-FSPLSTOPSA-N 0 0 164.151 1.388 10 30 ADEERN C[C@]1(C(F)F)CC[C@@H](C=O)O1 575533929 352572958 /nfs/dbraw/zinc/57/29/58/352572958.db2.gz KLGNSWXCTIHFCM-CAHLUQPWSA-N 0 0 164.151 1.388 10 30 ADEERN N#CCC(=O)[C@]12CCC[C@H]1C2 575533778 352573113 /nfs/dbraw/zinc/57/31/13/352573113.db2.gz SYYZWDYGVZPWHN-CBAPKCEASA-N 0 0 149.193 1.659 10 30 ADEERN C#CCN[C@@]1(C#N)CC[C@H](C)SC1 575534022 352573348 /nfs/dbraw/zinc/57/33/48/352573348.db2.gz GJGOCFUMGRMIDY-VHSXEESVSA-N 0 0 194.303 1.387 10 30 ADEERN C[C@H]1CC[C@](N)(C#N)CS1 575534119 352573369 /nfs/dbraw/zinc/57/33/69/352573369.db2.gz GZBBSMQGMKAVEA-BQBZGAKWSA-N 0 0 156.254 1.123 10 30 ADEERN C[C@@H]1CC[C@](N)(C#N)CS1 575534129 352573409 /nfs/dbraw/zinc/57/34/09/352573409.db2.gz GZBBSMQGMKAVEA-RQJHMYQMSA-N 0 0 156.254 1.123 10 30 ADEERN C#CCN[C@@]1(C#N)CC[C@@H](C)SC1 575534018 352573432 /nfs/dbraw/zinc/57/34/32/352573432.db2.gz GJGOCFUMGRMIDY-NXEZZACHSA-N 0 0 194.303 1.387 10 30 ADEERN C[C@@H]1CC[C@@](N)(C#N)CS1 575534126 352573463 /nfs/dbraw/zinc/57/34/63/352573463.db2.gz GZBBSMQGMKAVEA-RNFRBKRXSA-N 0 0 156.254 1.123 10 30 ADEERN C[C@H]1CC[C@@](N)(C#N)CS1 575534123 352573487 /nfs/dbraw/zinc/57/34/87/352573487.db2.gz GZBBSMQGMKAVEA-NKWVEPMBSA-N 0 0 156.254 1.123 10 30 ADEERN C#CCN[C@]1(C#N)CC[C@H](C)SC1 575534020 352573600 /nfs/dbraw/zinc/57/36/00/352573600.db2.gz GJGOCFUMGRMIDY-UWVGGRQHSA-N 0 0 194.303 1.387 10 30 ADEERN C[C@H](C#N)C(=O)[C@]12CCC[C@H]1C2 575534372 352574034 /nfs/dbraw/zinc/57/40/34/352574034.db2.gz WFJMUDKBFJJXRT-WEDXCCLWSA-N 0 0 163.220 1.905 10 30 ADEERN C[C@H](C#N)C(=O)[C@@]12CCC[C@@H]1C2 575534370 352574102 /nfs/dbraw/zinc/57/41/02/352574102.db2.gz WFJMUDKBFJJXRT-NQMVMOMDSA-N 0 0 163.220 1.905 10 30 ADEERN C[C@@H]1CC[C@](C#N)(NC2CC2)CS1 575534483 352574606 /nfs/dbraw/zinc/57/46/06/352574606.db2.gz JWGFOHBXWWSTFJ-PSASIEDQSA-N 0 0 196.319 1.916 10 30 ADEERN CC[C@@](C)(C#N)C[C@H]1CO1 575534497 352574685 /nfs/dbraw/zinc/57/46/85/352574685.db2.gz JXXJORKKSPSEPV-JGVFFNPUSA-N 0 0 139.198 1.715 10 30 ADEERN CC[C@@](C)(C#N)C[C@@H]1CO1 575534496 352574701 /nfs/dbraw/zinc/57/47/01/352574701.db2.gz JXXJORKKSPSEPV-HTQZYQBOSA-N 0 0 139.198 1.715 10 30 ADEERN CC[C@](C)(C#N)C[C@@H]1CO1 575534498 352574764 /nfs/dbraw/zinc/57/47/64/352574764.db2.gz JXXJORKKSPSEPV-SFYZADRCSA-N 0 0 139.198 1.715 10 30 ADEERN C[C@@]1(C(F)F)CCC[C@H](C=O)O1 575534424 352574817 /nfs/dbraw/zinc/57/48/17/352574817.db2.gz OMBSMOHDHUEAIC-SVRRBLITSA-N 0 0 178.178 1.778 10 30 ADEERN C[C@@H]1CC[C@@](C#N)(NC2CC2)CS1 575534492 352574829 /nfs/dbraw/zinc/57/48/29/352574829.db2.gz JWGFOHBXWWSTFJ-SCZZXKLOSA-N 0 0 196.319 1.916 10 30 ADEERN C[C@]1(C(F)F)CCC[C@@H](C=O)O1 575534420 352574833 /nfs/dbraw/zinc/57/48/33/352574833.db2.gz OMBSMOHDHUEAIC-POYBYMJQSA-N 0 0 178.178 1.778 10 30 ADEERN C[C@H]1CC[C@](C#N)(NC2CC2)CS1 575534493 352574866 /nfs/dbraw/zinc/57/48/66/352574866.db2.gz JWGFOHBXWWSTFJ-WCBMZHEXSA-N 0 0 196.319 1.916 10 30 ADEERN C[C@H]1CC[C@@](C#N)(NC2CC2)CS1 575534495 352574886 /nfs/dbraw/zinc/57/48/86/352574886.db2.gz JWGFOHBXWWSTFJ-WPRPVWTQSA-N 0 0 196.319 1.916 10 30 ADEERN C[C@@]1(C(F)F)CCC[C@@H](C=O)O1 575534430 352574889 /nfs/dbraw/zinc/57/48/89/352574889.db2.gz OMBSMOHDHUEAIC-XPUUQOCRSA-N 0 0 178.178 1.778 10 30 ADEERN C[C@]1(C(F)F)CCC[C@H](C=O)O1 575534418 352574891 /nfs/dbraw/zinc/57/48/91/352574891.db2.gz OMBSMOHDHUEAIC-HTRCEHHLSA-N 0 0 178.178 1.778 10 30 ADEERN CC[C@](C)(C#N)C[C@H]1CO1 575534500 352574897 /nfs/dbraw/zinc/57/48/97/352574897.db2.gz JXXJORKKSPSEPV-YUMQZZPRSA-N 0 0 139.198 1.715 10 30 ADEERN CC#CCC(=O)[C@@H]1C[C@@H]1OC 575534521 352575190 /nfs/dbraw/zinc/57/51/90/352575190.db2.gz XEDSHOBFBWIDTD-CBAPKCEASA-N 0 0 152.193 1.004 10 30 ADEERN C[C@@H]1CC[C@H](NCC#N)CS1 575534545 352575207 /nfs/dbraw/zinc/57/52/07/352575207.db2.gz KLKAMFXQJMDEQW-SFYZADRCSA-N 0 0 170.281 1.384 10 30 ADEERN C[C@@H]1CC[C@@H](NCC#N)CS1 575534540 352575221 /nfs/dbraw/zinc/57/52/21/352575221.db2.gz KLKAMFXQJMDEQW-HTQZYQBOSA-N 0 0 170.281 1.384 10 30 ADEERN CCN[C@@]1(C#N)CC[C@H](C)SC1 575534609 352575295 /nfs/dbraw/zinc/57/52/95/352575295.db2.gz LDTNLSMOSGWXON-DTWKUNHWSA-N 0 0 184.308 1.774 10 30 ADEERN CC#CCC(=O)[C@H]1C[C@@H]1OC 575534518 352575347 /nfs/dbraw/zinc/57/53/47/352575347.db2.gz XEDSHOBFBWIDTD-APPZFPTMSA-N 0 0 152.193 1.004 10 30 ADEERN C[C@H]1CC[C@H](NCC#N)CS1 575534546 352575427 /nfs/dbraw/zinc/57/54/27/352575427.db2.gz KLKAMFXQJMDEQW-YUMQZZPRSA-N 0 0 170.281 1.384 10 30 ADEERN CCN[C@]1(C#N)CC[C@H](C)SC1 575534610 352575466 /nfs/dbraw/zinc/57/54/66/352575466.db2.gz LDTNLSMOSGWXON-IUCAKERBSA-N 0 0 184.308 1.774 10 30 ADEERN CCN[C@]1(C#N)CC[C@@H](C)SC1 575534605 352575472 /nfs/dbraw/zinc/57/54/72/352575472.db2.gz LDTNLSMOSGWXON-BDAKNGLRSA-N 0 0 184.308 1.774 10 30 ADEERN CC#CCC(=O)[C@@H]1C[C@H]1OC 575534523 352575515 /nfs/dbraw/zinc/57/55/15/352575515.db2.gz XEDSHOBFBWIDTD-IONNQARKSA-N 0 0 152.193 1.004 10 30 ADEERN C[C@H]1CC[C@@H](NCC#N)CS1 575534542 352575525 /nfs/dbraw/zinc/57/55/25/352575525.db2.gz KLKAMFXQJMDEQW-JGVFFNPUSA-N 0 0 170.281 1.384 10 30 ADEERN CC#CCC(=O)[C@H]1C[C@H]1OC 575534525 352575534 /nfs/dbraw/zinc/57/55/34/352575534.db2.gz XEDSHOBFBWIDTD-VXNVDRBHSA-N 0 0 152.193 1.004 10 30 ADEERN CCN[C@@]1(C#N)CC[C@@H](C)SC1 575534612 352575544 /nfs/dbraw/zinc/57/55/44/352575544.db2.gz LDTNLSMOSGWXON-RKDXNWHRSA-N 0 0 184.308 1.774 10 30 ADEERN N#CC1(CC[C@@H]2CO2)CC1 575534817 352576484 /nfs/dbraw/zinc/57/64/84/352576484.db2.gz NMCNUPMFQSEOPR-SSDOTTSWSA-N 0 0 137.182 1.469 10 30 ADEERN C#CC(=O)[C@@]12CCC[C@@H]1C2 575534788 352576550 /nfs/dbraw/zinc/57/65/50/352576550.db2.gz YPOSBJHZDJOMAB-VXNVDRBHSA-N 0 0 134.178 1.379 10 30 ADEERN C#CC(=O)[C@@]12CCCC[C@@H]1C2 575534811 352576635 /nfs/dbraw/zinc/57/66/35/352576635.db2.gz YUNBAVQQMQBJKI-PSASIEDQSA-N 0 0 148.205 1.769 10 30 ADEERN N#CC1(CC[C@H]2CO2)CC1 575534834 352576751 /nfs/dbraw/zinc/57/67/51/352576751.db2.gz NMCNUPMFQSEOPR-ZETCQYMHSA-N 0 0 137.182 1.469 10 30 ADEERN C#CC(=O)[C@]12CCCC[C@H]1C2 575534814 352576763 /nfs/dbraw/zinc/57/67/63/352576763.db2.gz YUNBAVQQMQBJKI-WPRPVWTQSA-N 0 0 148.205 1.769 10 30 ADEERN C#CC(=O)[C@]12CCC[C@H]1C2 575534785 352576767 /nfs/dbraw/zinc/57/67/67/352576767.db2.gz YPOSBJHZDJOMAB-CBAPKCEASA-N 0 0 134.178 1.379 10 30 ADEERN C#CCC(=O)[C@]12CCC[C@H]1C2 575534974 352577146 /nfs/dbraw/zinc/57/71/46/352577146.db2.gz ZEYCOMFIRWUSRD-WPRPVWTQSA-N 0 0 148.205 1.769 10 30 ADEERN C#CCC(=O)[C@@]12CCC[C@@H]1C2 575534971 352577423 /nfs/dbraw/zinc/57/74/23/352577423.db2.gz ZEYCOMFIRWUSRD-PSASIEDQSA-N 0 0 148.205 1.769 10 30 ADEERN C=CC(=O)[C@H]1CC12CCOCC2 575535307 352578470 /nfs/dbraw/zinc/57/84/70/352578470.db2.gz HHFMRHKCCDPFRN-MRVPVSSYSA-N 0 0 166.220 1.558 10 30 ADEERN C=CC(=O)[C@@H]1CC12CCOCC2 575535310 352578518 /nfs/dbraw/zinc/57/85/18/352578518.db2.gz HHFMRHKCCDPFRN-QMMMGPOBSA-N 0 0 166.220 1.558 10 30 ADEERN CO[C@@]1(C=O)CC[C@@H](C)SC1 575535459 352579578 /nfs/dbraw/zinc/57/95/78/352579578.db2.gz VNEHTSYGSQZATP-HTQZYQBOSA-N 0 0 174.265 1.486 10 30 ADEERN CO[C@]1(C=O)CC[C@@H](C)SC1 575535462 352579764 /nfs/dbraw/zinc/57/97/64/352579764.db2.gz VNEHTSYGSQZATP-SFYZADRCSA-N 0 0 174.265 1.486 10 30 ADEERN C#CCC(=O)[C@@H]1CC12CCOCC2 575535483 352579797 /nfs/dbraw/zinc/57/97/97/352579797.db2.gz MQBYQPHPHMQHLY-VIFPVBQESA-N 0 0 178.231 1.396 10 30 ADEERN CO[C@]1(C=O)CC[C@H](C)SC1 575535463 352579813 /nfs/dbraw/zinc/57/98/13/352579813.db2.gz VNEHTSYGSQZATP-YUMQZZPRSA-N 0 0 174.265 1.486 10 30 ADEERN CO[C@@]1(C=O)CC[C@H](C)SC1 575535461 352579913 /nfs/dbraw/zinc/57/99/13/352579913.db2.gz VNEHTSYGSQZATP-JGVFFNPUSA-N 0 0 174.265 1.486 10 30 ADEERN C#CCC(=O)[C@H]1CC12CCOCC2 575535480 352579921 /nfs/dbraw/zinc/57/99/21/352579921.db2.gz MQBYQPHPHMQHLY-SECBINFHSA-N 0 0 178.231 1.396 10 30 ADEERN N#CCC(=O)[C@H]1CC12CCOCC2 575535737 352580504 /nfs/dbraw/zinc/58/05/04/352580504.db2.gz ZMEGQMMDNPXTPK-MRVPVSSYSA-N 0 0 179.219 1.286 10 30 ADEERN N#CCC(=O)[C@@H]1CC12CCOCC2 575535741 352580644 /nfs/dbraw/zinc/58/06/44/352580644.db2.gz ZMEGQMMDNPXTPK-QMMMGPOBSA-N 0 0 179.219 1.286 10 30 ADEERN C#CC[C@@H](O)c1c(C)n[nH]c1C 575535923 352581129 /nfs/dbraw/zinc/58/11/29/352581129.db2.gz JSYGPWCFOAFKGM-MRVPVSSYSA-N 0 0 164.208 1.083 10 30 ADEERN C=C[C@@H](O)c1nc(C)c(C)[nH]1 575535962 352581147 /nfs/dbraw/zinc/58/11/47/352581147.db2.gz ZFKIJDORECYSND-SSDOTTSWSA-N 0 0 152.197 1.246 10 30 ADEERN CC/C(C)=N/N=c1cc[nH]n1C 575535936 352581298 /nfs/dbraw/zinc/58/12/98/352581298.db2.gz OJWMTOFFCHUFBW-YZQSPKDBSA-N 0 0 166.228 1.040 10 30 ADEERN Cc1cn(C[C@@H](C)C#N)c(=O)[nH]1 575535915 352581310 /nfs/dbraw/zinc/58/13/10/352581310.db2.gz HMJNULDWCLCUOV-LURJTMIESA-N 0 0 165.196 1.057 10 30 ADEERN Cc1cn(CC(C)(C)C#N)c(=O)[nH]1 575535946 352581326 /nfs/dbraw/zinc/58/13/26/352581326.db2.gz SKSOGBXUVLKIHM-UHFFFAOYSA-N 0 0 179.223 1.447 10 30 ADEERN Cc1cn(C[C@H](C)C#N)c(=O)[nH]1 575535916 352581481 /nfs/dbraw/zinc/58/14/81/352581481.db2.gz HMJNULDWCLCUOV-ZCFIWIBFSA-N 0 0 165.196 1.057 10 30 ADEERN C#CC[C@H](O)c1c(C)n[nH]c1C 575535924 352581542 /nfs/dbraw/zinc/58/15/42/352581542.db2.gz JSYGPWCFOAFKGM-QMMMGPOBSA-N 0 0 164.208 1.083 10 30 ADEERN C=C[C@H](O)c1nc(C)c(C)[nH]1 575535963 352581564 /nfs/dbraw/zinc/58/15/64/352581564.db2.gz ZFKIJDORECYSND-ZETCQYMHSA-N 0 0 152.197 1.246 10 30 ADEERN CCC1C[NH+](CCS)C1 575536027 352581984 /nfs/dbraw/zinc/58/19/84/352581984.db2.gz HLQQGPDXPAYBHV-UHFFFAOYSA-N 0 0 145.271 1.258 10 30 ADEERN COC1CC(CS)C1 575536025 352582141 /nfs/dbraw/zinc/58/21/41/352582141.db2.gz GXANOMLVQSUZRG-UHFFFAOYSA-N 0 0 132.228 1.341 10 30 ADEERN C[C@@H](S)C(=O)N[C@]1(C)CC1(C)C 575536126 352582216 /nfs/dbraw/zinc/58/22/16/352582216.db2.gz AOLRSFKYYUGGIK-HZGVNTEJSA-N 0 0 187.308 1.610 10 30 ADEERN Cc1cn(CC2(C#N)CC2)c(=O)[nH]1 575536207 352583131 /nfs/dbraw/zinc/58/31/31/352583131.db2.gz NOZSDLVYAATLER-UHFFFAOYSA-N 0 0 177.207 1.201 10 30 ADEERN C[C@H]1C[N@H+](C/C=C/CS)[C@H]1C 575536334 352583716 /nfs/dbraw/zinc/58/37/16/352583716.db2.gz AYHTYMLGRZZRQG-FBFNWGNUSA-N 0 0 171.309 1.813 10 30 ADEERN C[C@@H]1C[C@@]1(C)NC(=O)CCS 575536136 352582727 /nfs/dbraw/zinc/58/27/27/352582727.db2.gz FEHDITSBJISYDC-HTRCEHHLSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@@H](NC(=O)CS)C1(C)CC1 575536175 352582752 /nfs/dbraw/zinc/58/27/52/352582752.db2.gz ITWHPOFPGQJHPV-ZCFIWIBFSA-N 0 0 173.281 1.221 10 30 ADEERN COC1(OC)CCCC[C@@H]1S 575536203 352582764 /nfs/dbraw/zinc/58/27/64/352582764.db2.gz XBJKPZJNOAEKQN-ZETCQYMHSA-N 0 0 176.281 1.848 10 30 ADEERN C[C@H](S)C(=O)N[C@@]1(C)C[C@H]1C 575536179 352582808 /nfs/dbraw/zinc/58/28/08/352582808.db2.gz KIBZIGLLNIMNMP-CHKWXVPMSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@H]1C[C@]1(C)NC(=O)CCS 575536141 352582848 /nfs/dbraw/zinc/58/28/48/352582848.db2.gz FEHDITSBJISYDC-XPUUQOCRSA-N 0 0 173.281 1.221 10 30 ADEERN CC1(C)C[C@@]1(C)NC(=O)CS 575536183 352582857 /nfs/dbraw/zinc/58/28/57/352582857.db2.gz KLWCIOWACBYWAB-MRVPVSSYSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@H]1C[C@@]1(C)CNC(=O)CS 575536164 352582881 /nfs/dbraw/zinc/58/28/81/352582881.db2.gz HYKBHHXJSRLMNS-XPUUQOCRSA-N 0 0 173.281 1.079 10 30 ADEERN CC1(C)C[C@]1(C)NC(=O)CS 575536184 352582896 /nfs/dbraw/zinc/58/28/96/352582896.db2.gz KLWCIOWACBYWAB-QMMMGPOBSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@H](S)C(=O)N[C@]1(C)CC1(C)C 575536127 352582902 /nfs/dbraw/zinc/58/29/02/352582902.db2.gz AOLRSFKYYUGGIK-IMTBSYHQSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@H](S)C(=O)N[C@]1(C)C[C@@H]1C 575536182 352582913 /nfs/dbraw/zinc/58/29/13/352582913.db2.gz KIBZIGLLNIMNMP-VMHSAVOQSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@@H]1C[C@]1(C)NC(=O)CCS 575536140 352582918 /nfs/dbraw/zinc/58/29/18/352582918.db2.gz FEHDITSBJISYDC-SVRRBLITSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@H]1C[C@]1(C)CNC(=O)CS 575536161 352582933 /nfs/dbraw/zinc/58/29/33/352582933.db2.gz HYKBHHXJSRLMNS-POYBYMJQSA-N 0 0 173.281 1.079 10 30 ADEERN C[C@@H]1C[C@]1(C)CNC(=O)CS 575536159 352582952 /nfs/dbraw/zinc/58/29/52/352582952.db2.gz HYKBHHXJSRLMNS-HTRCEHHLSA-N 0 0 173.281 1.079 10 30 ADEERN COC1(OC)CCCC[C@H]1S 575536202 352582983 /nfs/dbraw/zinc/58/29/83/352582983.db2.gz XBJKPZJNOAEKQN-SSDOTTSWSA-N 0 0 176.281 1.848 10 30 ADEERN C[C@H](S)C(=O)N[C@@]1(C)CC1(C)C 575536129 352583005 /nfs/dbraw/zinc/58/30/05/352583005.db2.gz AOLRSFKYYUGGIK-RCOVLWMOSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@H]1C[C@@]1(C)NC(=O)CCS 575536138 352583023 /nfs/dbraw/zinc/58/30/23/352583023.db2.gz FEHDITSBJISYDC-POYBYMJQSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@H](S)C(=O)N[C@@]1(C)C[C@@H]1C 575536181 352583089 /nfs/dbraw/zinc/58/30/89/352583089.db2.gz KIBZIGLLNIMNMP-HAFWLYHUSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@@H]1C[C@@]1(C)CNC(=O)CS 575536162 352583101 /nfs/dbraw/zinc/58/31/01/352583101.db2.gz HYKBHHXJSRLMNS-SVRRBLITSA-N 0 0 173.281 1.079 10 30 ADEERN C[C@H](NC(=O)CS)C1(C)CC1 575536174 352583143 /nfs/dbraw/zinc/58/31/43/352583143.db2.gz ITWHPOFPGQJHPV-LURJTMIESA-N 0 0 173.281 1.221 10 30 ADEERN C[C@H](S)C(=O)N[C@]1(C)C[C@H]1C 575536180 352583147 /nfs/dbraw/zinc/58/31/47/352583147.db2.gz KIBZIGLLNIMNMP-GKROBHDKSA-N 0 0 173.281 1.219 10 30 ADEERN C[C@@H](S)C(=O)N[C@@]1(C)CC1(C)C 575536128 352583172 /nfs/dbraw/zinc/58/31/72/352583172.db2.gz AOLRSFKYYUGGIK-MUWHJKNJSA-N 0 0 187.308 1.610 10 30 ADEERN C[C@H]1[C@H](C)C[N@@H+]1C/C=C/CS 575536320 352583614 /nfs/dbraw/zinc/58/36/14/352583614.db2.gz AYHTYMLGRZZRQG-BKIAHZASSA-N 0 0 171.309 1.813 10 30 ADEERN C[C@@H]1C[N@H+](C/C=C/CS)[C@@H]1C 575536335 352583669 /nfs/dbraw/zinc/58/36/69/352583669.db2.gz AYHTYMLGRZZRQG-HUGTUPKYSA-N 0 0 171.309 1.813 10 30 ADEERN C[C@H]1C[N@H+](C/C=C/CS)[C@@H]1C 575536333 352583954 /nfs/dbraw/zinc/58/39/54/352583954.db2.gz AYHTYMLGRZZRQG-DXMIZCBPSA-N 0 0 171.309 1.813 10 30 ADEERN CC[C@H]1COC[C@H]1S 575536427 352584397 /nfs/dbraw/zinc/58/43/97/352584397.db2.gz CXFVWZSOJZNFOS-NTSWFWBYSA-N 0 0 132.228 1.341 10 30 ADEERN CC[C@@H]1COC[C@H]1S 575536428 352584501 /nfs/dbraw/zinc/58/45/01/352584501.db2.gz CXFVWZSOJZNFOS-PHDIDXHHSA-N 0 0 132.228 1.341 10 30 ADEERN CC[C@@H]1COC[C@@H]1S 575536429 352584523 /nfs/dbraw/zinc/58/45/23/352584523.db2.gz CXFVWZSOJZNFOS-RITPCOANSA-N 0 0 132.228 1.341 10 30 ADEERN CC[C@H]1COC[C@@H]1S 575536430 352584565 /nfs/dbraw/zinc/58/45/65/352584565.db2.gz CXFVWZSOJZNFOS-WDSKDSINSA-N 0 0 132.228 1.341 10 30 ADEERN O=C[C@@H]1CC[C@H]([C@H]2C[C@@H]3C[C@@H]3C2)O1 575536458 352584633 /nfs/dbraw/zinc/58/46/33/352584633.db2.gz GUYHDFQFIWVWHE-HPENLJRUSA-N 0 0 180.247 1.779 10 30 ADEERN CC(C)[C@H]1COC[C@@H]1S 575536794 352586058 /nfs/dbraw/zinc/58/60/58/352586058.db2.gz VFACIJJQHQBIPS-RQJHMYQMSA-N 0 0 146.255 1.587 10 30 ADEERN CC(C)[C@@H]1COC[C@@H]1S 575536791 352586323 /nfs/dbraw/zinc/58/63/23/352586323.db2.gz VFACIJJQHQBIPS-BQBZGAKWSA-N 0 0 146.255 1.587 10 30 ADEERN CC(C)[C@@H]1COC[C@H]1S 575536792 352586083 /nfs/dbraw/zinc/58/60/83/352586083.db2.gz VFACIJJQHQBIPS-NKWVEPMBSA-N 0 0 146.255 1.587 10 30 ADEERN CC(C)[C@H]1COC[C@H]1S 575536793 352586087 /nfs/dbraw/zinc/58/60/87/352586087.db2.gz VFACIJJQHQBIPS-RNFRBKRXSA-N 0 0 146.255 1.587 10 30 ADEERN N#CC1(CC[C@@H]2CO2)CCC1 575536898 352586782 /nfs/dbraw/zinc/58/67/82/352586782.db2.gz FOBPYXWYSJCTNA-MRVPVSSYSA-N 0 0 151.209 1.859 10 30 ADEERN C#CCN[C@]1(C#N)CCCC12CC2 575536929 352586911 /nfs/dbraw/zinc/58/69/11/352586911.db2.gz BDZCZUMMDNVCHM-NSHDSACASA-N 0 0 174.247 1.436 10 30 ADEERN C#CCN[C@@]1(C#N)CCCC12CC2 575536926 352587037 /nfs/dbraw/zinc/58/70/37/352587037.db2.gz BDZCZUMMDNVCHM-LLVKDONJSA-N 0 0 174.247 1.436 10 30 ADEERN N#CC1(CC[C@H]2CO2)CCC1 575536901 352587051 /nfs/dbraw/zinc/58/70/51/352587051.db2.gz FOBPYXWYSJCTNA-QMMMGPOBSA-N 0 0 151.209 1.859 10 30 ADEERN CN[C@]1(C#N)CCCC12CC2 575536959 352587531 /nfs/dbraw/zinc/58/75/31/352587531.db2.gz BJJPOSQNQGJFAE-VIFPVBQESA-N 0 0 150.225 1.432 10 30 ADEERN CC(=O)/C=C/[C@H]1C[C@@H]1C 575537249 352588713 /nfs/dbraw/zinc/58/87/13/352588713.db2.gz CZZRICLABIKZER-XBXJFVOISA-N 0 0 124.183 1.788 10 30 ADEERN CC(=O)/C=C/[C@@H]1C[C@H]1C 575537246 352588894 /nfs/dbraw/zinc/58/88/94/352588894.db2.gz CZZRICLABIKZER-GNAQFYMWSA-N 0 0 124.183 1.788 10 30 ADEERN CC(=O)/C=C/[C@H]1C[C@H]1C 575537248 352588928 /nfs/dbraw/zinc/58/89/28/352588928.db2.gz CZZRICLABIKZER-KTSMUEJMSA-N 0 0 124.183 1.788 10 30 ADEERN CC(=O)/C=C/[C@@H]1C[C@@H]1C 575537247 352589041 /nfs/dbraw/zinc/58/90/41/352589041.db2.gz CZZRICLABIKZER-HVCAEDSRSA-N 0 0 124.183 1.788 10 30 ADEERN CC1(C)C[C@]1(C)C(=O)CC#N 575537364 352589609 /nfs/dbraw/zinc/58/96/09/352589609.db2.gz HDPLHQWTUDOVKP-SECBINFHSA-N 0 0 151.209 1.905 10 30 ADEERN CC1(C)C[C@@]1(C)C(=O)CC#N 575537366 352589620 /nfs/dbraw/zinc/58/96/20/352589620.db2.gz HDPLHQWTUDOVKP-VIFPVBQESA-N 0 0 151.209 1.905 10 30 ADEERN C[C@H]1COC[C@@H]1C(=O)C1=CCCC1 575537593 352590995 /nfs/dbraw/zinc/59/09/95/352590995.db2.gz JSSZMMOBMSIBBC-WPRPVWTQSA-N 0 0 180.247 1.948 10 30 ADEERN C[C@@H]1COC[C@@H]1C(=O)C1=CCCC1 575537591 352591056 /nfs/dbraw/zinc/59/10/56/352591056.db2.gz JSSZMMOBMSIBBC-SCZZXKLOSA-N 0 0 180.247 1.948 10 30 ADEERN C[C@@H]1COC[C@H]1C(=O)C1=CCCC1 575537590 352591083 /nfs/dbraw/zinc/59/10/83/352591083.db2.gz JSSZMMOBMSIBBC-PSASIEDQSA-N 0 0 180.247 1.948 10 30 ADEERN C[C@H]1COC[C@H]1C(=O)C1=CCCC1 575537592 352591094 /nfs/dbraw/zinc/59/10/94/352591094.db2.gz JSSZMMOBMSIBBC-WCBMZHEXSA-N 0 0 180.247 1.948 10 30 ADEERN C[C@@H]1COC[C@@H](C)N1C(C)(C)C=O 575537658 352591689 /nfs/dbraw/zinc/59/16/89/352591689.db2.gz HRCJGBHFIUPVDX-RKDXNWHRSA-N 0 0 185.267 1.073 10 30 ADEERN C[C@H]1COC[C@@H](C)N1C(C)(C)C=O 575537656 352591837 /nfs/dbraw/zinc/59/18/37/352591837.db2.gz HRCJGBHFIUPVDX-DTORHVGOSA-N 0 0 185.267 1.073 10 30 ADEERN C[C@H]1COC[C@H](C)N1C(C)(C)C=O 575537657 352591914 /nfs/dbraw/zinc/59/19/14/352591914.db2.gz HRCJGBHFIUPVDX-IUCAKERBSA-N 0 0 185.267 1.073 10 30 ADEERN C#CCNc1nccnc1C(C)C 575537870 352592184 /nfs/dbraw/zinc/59/21/84/352592184.db2.gz MLSDQGAWAUWHOZ-UHFFFAOYSA-N 0 0 175.235 1.645 10 30 ADEERN CC1(C)C[C@]1(C)C(=O)C(C#N)C#N 575537853 352592430 /nfs/dbraw/zinc/59/24/30/352592430.db2.gz MDJXOMOFXYNMAW-SNVBAGLBSA-N 0 0 176.219 1.655 10 30 ADEERN CC1(C)C[C@@]1(C)C(=O)C(C#N)C#N 575537852 352592444 /nfs/dbraw/zinc/59/24/44/352592444.db2.gz MDJXOMOFXYNMAW-JTQLQIEISA-N 0 0 176.219 1.655 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)CCC#N 575538012 352592811 /nfs/dbraw/zinc/59/28/11/352592811.db2.gz KTCPAZYRSXVXTP-RQJHMYQMSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)CCC#N 575538009 352592814 /nfs/dbraw/zinc/59/28/14/352592814.db2.gz KTCPAZYRSXVXTP-BQBZGAKWSA-N 0 0 137.182 1.515 10 30 ADEERN N#CCCC(=O)[C@H]1CC12CC2 575537954 352592818 /nfs/dbraw/zinc/59/28/18/352592818.db2.gz JRTKSKNGKVVOMV-SSDOTTSWSA-N 0 0 149.193 1.659 10 30 ADEERN C[C@@H]1C[C@@H]1[C@@H](C#N)NC1CC1 575538004 352592827 /nfs/dbraw/zinc/59/28/27/352592827.db2.gz KQKXNPFFPPWCHQ-BWVDBABLSA-N 0 0 150.225 1.287 10 30 ADEERN CCN[C@@H](C#N)[C@@H]1CC12CC2 575537951 352592849 /nfs/dbraw/zinc/59/28/49/352592849.db2.gz JOTIXSWNGSRLLB-YUMQZZPRSA-N 0 0 150.225 1.288 10 30 ADEERN C[C@H](C#N)CC(=O)[C@H]1C[C@H]1C 575537998 352592852 /nfs/dbraw/zinc/59/28/52/352592852.db2.gz KMTLBXFMXKHSBE-RNJXMRFFSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@H]1C[C@H]1C(=O)CCC#N 575538010 352592870 /nfs/dbraw/zinc/59/28/70/352592870.db2.gz KTCPAZYRSXVXTP-NKWVEPMBSA-N 0 0 137.182 1.515 10 30 ADEERN N#CCCC(=O)[C@@H]1CC12CC2 575537955 352592902 /nfs/dbraw/zinc/59/29/02/352592902.db2.gz JRTKSKNGKVVOMV-ZETCQYMHSA-N 0 0 149.193 1.659 10 30 ADEERN C[C@H](C#N)CC(=O)[C@@H]1C[C@H]1C 575537999 352592908 /nfs/dbraw/zinc/59/29/08/352592908.db2.gz KMTLBXFMXKHSBE-XLPZGREQSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@@H]1C[C@H]1[C@H](C#N)NC1CC1 575538007 352592917 /nfs/dbraw/zinc/59/29/17/352592917.db2.gz KQKXNPFFPPWCHQ-VDAHYXPESA-N 0 0 150.225 1.287 10 30 ADEERN C[C@@H]1C[C@H]1[C@@H](C#N)NC1CC1 575538006 352592951 /nfs/dbraw/zinc/59/29/51/352592951.db2.gz KQKXNPFFPPWCHQ-FTLITQJKSA-N 0 0 150.225 1.287 10 30 ADEERN CCN[C@@H](C#N)[C@H]1CC12CC2 575537950 352592975 /nfs/dbraw/zinc/59/29/75/352592975.db2.gz JOTIXSWNGSRLLB-SFYZADRCSA-N 0 0 150.225 1.288 10 30 ADEERN C[C@H](C#N)CC(=O)[C@H]1C[C@@H]1C 575537997 352593039 /nfs/dbraw/zinc/59/30/39/352593039.db2.gz KMTLBXFMXKHSBE-FXQIFTODSA-N 0 0 151.209 1.761 10 30 ADEERN CCN[C@H](C#N)[C@@H]1CC12CC2 575537949 352593046 /nfs/dbraw/zinc/59/30/46/352593046.db2.gz JOTIXSWNGSRLLB-JGVFFNPUSA-N 0 0 150.225 1.288 10 30 ADEERN C[C@H](C#N)CC(=O)[C@@H]1C[C@@H]1C 575537996 352593078 /nfs/dbraw/zinc/59/30/78/352593078.db2.gz KMTLBXFMXKHSBE-BIIVOSGPSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@@H]1C[C@H]1C(=O)CCC#N 575538011 352593120 /nfs/dbraw/zinc/59/31/20/352593120.db2.gz KTCPAZYRSXVXTP-RNFRBKRXSA-N 0 0 137.182 1.515 10 30 ADEERN C[C@@H]1C[C@@H]1[C@H](C#N)NC1CC1 575538008 352593128 /nfs/dbraw/zinc/59/31/28/352593128.db2.gz KQKXNPFFPPWCHQ-YEPSODPASA-N 0 0 150.225 1.287 10 30 ADEERN CCN[C@H](C#N)[C@H]1CC12CC2 575537948 352593136 /nfs/dbraw/zinc/59/31/36/352593136.db2.gz JOTIXSWNGSRLLB-HTQZYQBOSA-N 0 0 150.225 1.288 10 30 ADEERN CC(C)N[C@H](C#N)[C@@H]1C[C@@H]1C 575538207 352593473 /nfs/dbraw/zinc/59/34/73/352593473.db2.gz LKUQWHYWTHSKQR-DJLDLDEBSA-N 0 0 152.241 1.533 10 30 ADEERN O=C1C=CO[C@@H]([C@@H]2CC23CC3)C1 575538161 352593488 /nfs/dbraw/zinc/59/34/88/352593488.db2.gz KZZLISQHPXLUTB-DTWKUNHWSA-N 0 0 164.204 1.658 10 30 ADEERN CC(C)N[C@H](C#N)[C@H]1C[C@@H]1C 575538212 352593499 /nfs/dbraw/zinc/59/34/99/352593499.db2.gz LKUQWHYWTHSKQR-XHNCKOQMSA-N 0 0 152.241 1.533 10 30 ADEERN O=C1C=CO[C@@H]([C@H]2CC23CC3)C1 575538163 352593503 /nfs/dbraw/zinc/59/35/03/352593503.db2.gz KZZLISQHPXLUTB-RKDXNWHRSA-N 0 0 164.204 1.658 10 30 ADEERN O=C1C=CO[C@H]([C@H]2CC23CC3)C1 575538160 352593512 /nfs/dbraw/zinc/59/35/12/352593512.db2.gz KZZLISQHPXLUTB-BDAKNGLRSA-N 0 0 164.204 1.658 10 30 ADEERN CC(C)N[C@H](C#N)[C@@H]1C[C@H]1C 575538211 352593552 /nfs/dbraw/zinc/59/35/52/352593552.db2.gz LKUQWHYWTHSKQR-IWSPIJDZSA-N 0 0 152.241 1.533 10 30 ADEERN CC(=O)/C=C/[C@@H]1CC12CC2 575538186 352593585 /nfs/dbraw/zinc/59/35/85/352593585.db2.gz LEFVDCVJKRDTPK-UFUPEUMYSA-N 0 0 136.194 1.932 10 30 ADEERN CC(C)N[C@H](C#N)[C@H]1C[C@H]1C 575538210 352593612 /nfs/dbraw/zinc/59/36/12/352593612.db2.gz LKUQWHYWTHSKQR-HRDYMLBCSA-N 0 0 152.241 1.533 10 30 ADEERN CC(=O)/C=C/[C@H]1CC12CC2 575538185 352593620 /nfs/dbraw/zinc/59/36/20/352593620.db2.gz LEFVDCVJKRDTPK-SGJFDWMWSA-N 0 0 136.194 1.932 10 30 ADEERN O=C1C=CO[C@H]([C@@H]2CC23CC3)C1 575538162 352593654 /nfs/dbraw/zinc/59/36/54/352593654.db2.gz KZZLISQHPXLUTB-IUCAKERBSA-N 0 0 164.204 1.658 10 30 ADEERN N#Cc1nc([C@@H]2CC23CC3)oc1N 575538251 352594063 /nfs/dbraw/zinc/59/40/63/352594063.db2.gz LUBDGFJCFHRUHN-YFKPBYRVSA-N 0 0 175.191 1.396 10 30 ADEERN N#Cc1nc([C@H]2CC23CC3)oc1N 575538250 352594304 /nfs/dbraw/zinc/59/43/04/352594304.db2.gz LUBDGFJCFHRUHN-RXMQYKEDSA-N 0 0 175.191 1.396 10 30 ADEERN CCN[C@@]1(C#N)CCCC12CC2 575538462 352595008 /nfs/dbraw/zinc/59/50/08/352595008.db2.gz MTSZCPQLBSDVTR-SNVBAGLBSA-N 0 0 164.252 1.822 10 30 ADEERN C#CC(=O)[C@@H]1C[C@H]1C(C)(C)C 575538604 352595341 /nfs/dbraw/zinc/59/53/41/352595341.db2.gz SJVFUMYSIJRAPL-HTQZYQBOSA-N 0 0 150.221 1.871 10 30 ADEERN C#CC(=O)[C@H]1C[C@@H]1C(C)(C)C 575538607 352595409 /nfs/dbraw/zinc/59/54/09/352595409.db2.gz SJVFUMYSIJRAPL-YUMQZZPRSA-N 0 0 150.221 1.871 10 30 ADEERN C#CC(=O)[C@@H]1C[C@@H]1C(C)(C)C 575538606 352595460 /nfs/dbraw/zinc/59/54/60/352595460.db2.gz SJVFUMYSIJRAPL-SFYZADRCSA-N 0 0 150.221 1.871 10 30 ADEERN C#CC(=O)[C@H]1C[C@H]1C(C)(C)C 575538605 352595471 /nfs/dbraw/zinc/59/54/71/352595471.db2.gz SJVFUMYSIJRAPL-JGVFFNPUSA-N 0 0 150.221 1.871 10 30 ADEERN C#Cc1cnc(NCC)c(F)c1 575538634 352595475 /nfs/dbraw/zinc/59/54/75/352595475.db2.gz TXYYIJSXLFDRTF-UHFFFAOYSA-N 0 0 164.183 1.634 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)[C@H](C)CC#N 575539222 352598275 /nfs/dbraw/zinc/59/82/75/352598275.db2.gz UQKFPNJXUPRQHR-CSMHCCOUSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@H](CC#N)C(=O)[C@@H]1C[C@H]1C 575539221 352598369 /nfs/dbraw/zinc/59/83/69/352598369.db2.gz UQKFPNJXUPRQHR-BWZBUEFSSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@H]1C[C@H]1C(=O)[C@H](C)CC#N 575539223 352598435 /nfs/dbraw/zinc/59/84/35/352598435.db2.gz 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575539477 352600056 /nfs/dbraw/zinc/60/00/56/352600056.db2.gz XKWPBYVDIBWZAH-VDAHYXPESA-N 0 0 152.193 1.514 10 30 ADEERN C[C@@H]1C[C@@H]1[C@@H]1CC(=O)C=CO1 575539479 352600062 /nfs/dbraw/zinc/60/00/62/352600062.db2.gz XKWPBYVDIBWZAH-YEPSODPASA-N 0 0 152.193 1.514 10 30 ADEERN C[C@@H]1C[C@H]1[C@H]1CC(=O)C=CO1 575539475 352600077 /nfs/dbraw/zinc/60/00/77/352600077.db2.gz XKWPBYVDIBWZAH-FTLITQJKSA-N 0 0 152.193 1.514 10 30 ADEERN N#C[C@]1(NC2CC2)CCCC12CC2 575539508 352600125 /nfs/dbraw/zinc/60/01/25/352600125.db2.gz XQPPFMNCMYGRPX-LLVKDONJSA-N 0 0 176.263 1.965 10 30 ADEERN C[C@@H]1C[C@@H]1[C@H]1CC(=O)C=CO1 575539474 352600135 /nfs/dbraw/zinc/60/01/35/352600135.db2.gz XKWPBYVDIBWZAH-BWVDBABLSA-N 0 0 152.193 1.514 10 30 ADEERN C#CCNc1nccnc1C1CC1 575539566 352600182 /nfs/dbraw/zinc/60/01/82/352600182.db2.gz ZLDREWWPERBRLR-UHFFFAOYSA-N 0 0 173.219 1.399 10 30 ADEERN CO[C@H](C=O)[C@H]1CC12CC2 575539692 352600478 /nfs/dbraw/zinc/60/04/78/352600478.db2.gz ZMCQCVLIZIZHOG-RNFRBKRXSA-N 0 0 140.182 1.000 10 30 ADEERN CO[C@@H](C=O)[C@H]1CC12CC2 575539693 352600728 /nfs/dbraw/zinc/60/07/28/352600728.db2.gz ZMCQCVLIZIZHOG-RQJHMYQMSA-N 0 0 140.182 1.000 10 30 ADEERN CO[C@H](C=O)[C@@H]1CC12CC2 575539691 352600892 /nfs/dbraw/zinc/60/08/92/352600892.db2.gz ZMCQCVLIZIZHOG-NKWVEPMBSA-N 0 0 140.182 1.000 10 30 ADEERN CO[C@@H](C=O)[C@@H]1CC12CC2 575539690 352600895 /nfs/dbraw/zinc/60/08/95/352600895.db2.gz ZMCQCVLIZIZHOG-BQBZGAKWSA-N 0 0 140.182 1.000 10 30 ADEERN CC[C@H](S)C(=O)N1CC(C)C1 575541262 352607079 /nfs/dbraw/zinc/60/70/79/352607079.db2.gz BIBDVXPXGARUKN-ZETCQYMHSA-N 0 0 173.281 1.173 10 30 ADEERN CC[C@@H](S)C(=O)N1CC(C)C1 575541261 352607095 /nfs/dbraw/zinc/60/70/95/352607095.db2.gz BIBDVXPXGARUKN-SSDOTTSWSA-N 0 0 173.281 1.173 10 30 ADEERN CCOC1CCC2(CC1)O[C@H]2C#N 575541604 352608343 /nfs/dbraw/zinc/60/83/43/352608343.db2.gz QBRWHDIJHBPWTG-KYHHOPLUSA-N 0 0 181.235 1.627 10 30 ADEERN CCC1CN(C(=O)[C@H](C)S)C1 575541650 352608257 /nfs/dbraw/zinc/60/82/57/352608257.db2.gz IWANQUVVOZXWCH-LURJTMIESA-N 0 0 173.281 1.173 10 30 ADEERN CCOC1CCC2(CC1)O[C@@H]2C#N 575541602 352608377 /nfs/dbraw/zinc/60/83/77/352608377.db2.gz QBRWHDIJHBPWTG-HWOCKDDLSA-N 0 0 181.235 1.627 10 30 ADEERN C=C(C)[C@H](O)c1c(C)n[nH]c1C 575541593 352608424 /nfs/dbraw/zinc/60/84/24/352608424.db2.gz PVUHLSAJLYUKES-VIFPVBQESA-N 0 0 166.224 1.636 10 30 ADEERN C=C(C)[C@@H](O)c1c(C)n[nH]c1C 575541592 352608464 /nfs/dbraw/zinc/60/84/64/352608464.db2.gz PVUHLSAJLYUKES-SECBINFHSA-N 0 0 166.224 1.636 10 30 ADEERN CCC1CN(C(=O)[C@@H](C)S)C1 575541652 352608537 /nfs/dbraw/zinc/60/85/37/352608537.db2.gz IWANQUVVOZXWCH-ZCFIWIBFSA-N 0 0 173.281 1.173 10 30 ADEERN C[C@H]1CCN1c1cc(N)c(C#N)s1 575541603 352608569 /nfs/dbraw/zinc/60/85/69/352608569.db2.gz INGVDGFZXRNMEY-LURJTMIESA-N 0 0 193.275 1.801 10 30 ADEERN C[C@]1(C#N)CCN(CCS)C1 575542029 352609545 /nfs/dbraw/zinc/60/95/45/352609545.db2.gz LDTBMURBHXKIFH-MRVPVSSYSA-N 0 0 170.281 1.152 10 30 ADEERN C[C@@H]1CCN1c1cc(N)c(C#N)s1 575541879 352609190 /nfs/dbraw/zinc/60/91/90/352609190.db2.gz INGVDGFZXRNMEY-ZCFIWIBFSA-N 0 0 193.275 1.801 10 30 ADEERN C[C@@H](C#N)N[C@@H]1CCCC12CC2 575541975 352609489 /nfs/dbraw/zinc/60/94/89/352609489.db2.gz KCZATCNRHCQPMQ-DTWKUNHWSA-N 0 0 164.252 1.821 10 30 ADEERN C[C@H](C#N)N[C@H]1CCCC12CC2 575541974 352609495 /nfs/dbraw/zinc/60/94/95/352609495.db2.gz KCZATCNRHCQPMQ-BDAKNGLRSA-N 0 0 164.252 1.821 10 30 ADEERN CC(C)[C@@H]1C[C@H](S)CO1 575542039 352609517 /nfs/dbraw/zinc/60/95/17/352609517.db2.gz LMVSXGPBVTWQJX-BQBZGAKWSA-N 0 0 146.255 1.730 10 30 ADEERN C[C@H](C#N)N[C@@H]1CCCC12CC2 575541977 352609524 /nfs/dbraw/zinc/60/95/24/352609524.db2.gz KCZATCNRHCQPMQ-RKDXNWHRSA-N 0 0 164.252 1.821 10 30 ADEERN CC(C)[C@@H]1C[C@@H](S)CO1 575542042 352609644 /nfs/dbraw/zinc/60/96/44/352609644.db2.gz LMVSXGPBVTWQJX-RQJHMYQMSA-N 0 0 146.255 1.730 10 30 ADEERN C[C@@]1(C#N)CCN(CCS)C1 575542030 352609647 /nfs/dbraw/zinc/60/96/47/352609647.db2.gz LDTBMURBHXKIFH-QMMMGPOBSA-N 0 0 170.281 1.152 10 30 ADEERN CC(C)[C@H]1C[C@H](S)CO1 575542040 352609653 /nfs/dbraw/zinc/60/96/53/352609653.db2.gz LMVSXGPBVTWQJX-NKWVEPMBSA-N 0 0 146.255 1.730 10 30 ADEERN CC(C)[C@H]1C[C@@H](S)CO1 575542041 352609770 /nfs/dbraw/zinc/60/97/70/352609770.db2.gz LMVSXGPBVTWQJX-RNFRBKRXSA-N 0 0 146.255 1.730 10 30 ADEERN C[C@@H](C#N)N[C@H]1CCCC12CC2 575541976 352609818 /nfs/dbraw/zinc/60/98/18/352609818.db2.gz KCZATCNRHCQPMQ-IUCAKERBSA-N 0 0 164.252 1.821 10 30 ADEERN C#Cc1cccc(F)c1O 575542241 352610132 /nfs/dbraw/zinc/61/01/32/352610132.db2.gz RLDOPAZYEPKWPE-UHFFFAOYSA-N 0 0 136.125 1.513 10 30 ADEERN CC1(C)CN(C(=O)CS)C1(C)C 575542370 352610798 /nfs/dbraw/zinc/61/07/98/352610798.db2.gz SAXMFZGIKNDUHQ-UHFFFAOYSA-N 0 0 187.308 1.563 10 30 ADEERN N#CCN[C@@H]1CCCC12CC2 575542759 352611441 /nfs/dbraw/zinc/61/14/41/352611441.db2.gz KPUGHNNWADZQIG-MRVPVSSYSA-N 0 0 150.225 1.432 10 30 ADEERN C[C@@H](S)C[C@@H]1CCCO1 575542764 352611494 /nfs/dbraw/zinc/61/14/94/352611494.db2.gz YHKCXOXOCDXGSW-RQJHMYQMSA-N 0 0 146.255 1.874 10 30 ADEERN C#CC(=O)NCc1csc(C)c1 575542758 352611509 /nfs/dbraw/zinc/61/15/09/352611509.db2.gz KLXDMAZJIOTBJA-UHFFFAOYSA-N 0 0 179.244 1.306 10 30 ADEERN C[C@H](S)C[C@H]1CCCO1 575542761 352611568 /nfs/dbraw/zinc/61/15/68/352611568.db2.gz YHKCXOXOCDXGSW-NKWVEPMBSA-N 0 0 146.255 1.874 10 30 ADEERN C[C@@H](S)C[C@H]1CCCO1 575542762 352611579 /nfs/dbraw/zinc/61/15/79/352611579.db2.gz YHKCXOXOCDXGSW-RNFRBKRXSA-N 0 0 146.255 1.874 10 30 ADEERN N#CCN[C@H]1CCCC12CC2 575542763 352611712 /nfs/dbraw/zinc/61/17/12/352611712.db2.gz KPUGHNNWADZQIG-QMMMGPOBSA-N 0 0 150.225 1.432 10 30 ADEERN C[C@H](S)C[C@@H]1CCCO1 575542760 352611724 /nfs/dbraw/zinc/61/17/24/352611724.db2.gz YHKCXOXOCDXGSW-BQBZGAKWSA-N 0 0 146.255 1.874 10 30 ADEERN C[C@@H](S)[C@@H]1CCCCO1 575542843 352612152 /nfs/dbraw/zinc/61/21/52/352612152.db2.gz ZHQXLRXIMDVHOD-RQJHMYQMSA-N 0 0 146.255 1.874 10 30 ADEERN C[C@@H](S)[C@H]1CCCCO1 575542842 352612174 /nfs/dbraw/zinc/61/21/74/352612174.db2.gz ZHQXLRXIMDVHOD-RNFRBKRXSA-N 0 0 146.255 1.874 10 30 ADEERN C[C@H](S)[C@@H]1CCCCO1 575542839 352612181 /nfs/dbraw/zinc/61/21/81/352612181.db2.gz ZHQXLRXIMDVHOD-BQBZGAKWSA-N 0 0 146.255 1.874 10 30 ADEERN C[C@H](S)[C@H]1CCCCO1 575542841 352612248 /nfs/dbraw/zinc/61/22/48/352612248.db2.gz ZHQXLRXIMDVHOD-NKWVEPMBSA-N 0 0 146.255 1.874 10 30 ADEERN CO[C@H](C=O)[C@H]1C[C@@H]2C[C@@H]2C1 575542994 352612928 /nfs/dbraw/zinc/61/29/28/352612928.db2.gz SRALOHNPIHKELN-BZNPZCIMSA-N 0 0 154.209 1.246 10 30 ADEERN CO[C@@H](C=O)[C@H]1C[C@@H]2C[C@@H]2C1 575542995 352612976 /nfs/dbraw/zinc/61/29/76/352612976.db2.gz SRALOHNPIHKELN-KZVJFYERSA-N 0 0 154.209 1.246 10 30 ADEERN O=C[C@H]1CCCC12CC2 575543176 352613331 /nfs/dbraw/zinc/61/33/31/352613331.db2.gz OLEYPJKXUZAMHK-SSDOTTSWSA-N 0 0 124.183 1.766 10 30 ADEERN C#CC(=O)NCc1ccsc1Cl 575543112 352613425 /nfs/dbraw/zinc/61/34/25/352613425.db2.gz NDJXHEGAMDLBRP-UHFFFAOYSA-N 0 0 199.662 1.651 10 30 ADEERN O=C[C@@H]1CCCC12CC2 575543177 352613618 /nfs/dbraw/zinc/61/36/18/352613618.db2.gz OLEYPJKXUZAMHK-ZETCQYMHSA-N 0 0 124.183 1.766 10 30 ADEERN C[C@H](C#N)N[C@H](C)C1(C)CC1 575543343 352614100 /nfs/dbraw/zinc/61/41/00/352614100.db2.gz OVAQFJKWRKXLKT-HTQZYQBOSA-N 0 0 152.241 1.677 10 30 ADEERN C[C@@H](C#N)N[C@H](C)C1(C)CC1 575543344 352614141 /nfs/dbraw/zinc/61/41/41/352614141.db2.gz OVAQFJKWRKXLKT-JGVFFNPUSA-N 0 0 152.241 1.677 10 30 ADEERN CC1(C)C[C@]1(C=O)[C@H]1CCOC1 575543361 352614832 /nfs/dbraw/zinc/61/48/32/352614832.db2.gz XKISDTLLYYOONZ-WPRPVWTQSA-N 0 0 168.236 1.638 10 30 ADEERN C[C@@H](C#N)N[C@@H](C)C1(C)CC1 575543347 352614892 /nfs/dbraw/zinc/61/48/92/352614892.db2.gz OVAQFJKWRKXLKT-YUMQZZPRSA-N 0 0 152.241 1.677 10 30 ADEERN CC1(C)C[C@]1(C=O)[C@@H]1CCOC1 575543355 352614899 /nfs/dbraw/zinc/61/48/99/352614899.db2.gz XKISDTLLYYOONZ-SCZZXKLOSA-N 0 0 168.236 1.638 10 30 ADEERN CC1(C)C[C@@]1(C=O)[C@H]1CCOC1 575543358 352614943 /nfs/dbraw/zinc/61/49/43/352614943.db2.gz XKISDTLLYYOONZ-WCBMZHEXSA-N 0 0 168.236 1.638 10 30 ADEERN C[C@H](N[C@H](C)C#N)C1(C)CC1 575543346 352614945 /nfs/dbraw/zinc/61/49/45/352614945.db2.gz OVAQFJKWRKXLKT-SFYZADRCSA-N 0 0 152.241 1.677 10 30 ADEERN CC1(C)C[C@@]1(C=O)[C@@H]1CCOC1 575543354 352614948 /nfs/dbraw/zinc/61/49/48/352614948.db2.gz XKISDTLLYYOONZ-PSASIEDQSA-N 0 0 168.236 1.638 10 30 ADEERN C[C@H](C#N)NCC1=CCCC1 575543634 352615457 /nfs/dbraw/zinc/61/54/57/352615457.db2.gz AZFPCOAFBXXFAI-MRVPVSSYSA-N 0 0 150.225 1.598 10 30 ADEERN C#CC(=O)N[C@@H]1CCCSCC1 575543662 352615470 /nfs/dbraw/zinc/61/54/70/352615470.db2.gz RMASOXUCEJYMBI-MRVPVSSYSA-N 0 0 183.276 1.022 10 30 ADEERN C#CC(=O)N[C@H]1CCCSCC1 575543663 352615537 /nfs/dbraw/zinc/61/55/37/352615537.db2.gz RMASOXUCEJYMBI-QMMMGPOBSA-N 0 0 183.276 1.022 10 30 ADEERN C=C(Cl)Cn1cccc(N)c1=O 575543788 352616011 /nfs/dbraw/zinc/61/60/11/352616011.db2.gz ANEUITOLKZVGGE-UHFFFAOYSA-N 0 0 184.626 1.183 10 30 ADEERN C[C@@H]1CC[C@@H](C)[NH+]1C[C@](C)(N)C#N 575544386 352617923 /nfs/dbraw/zinc/61/79/23/352617923.db2.gz DYLFIIQPPRCZQJ-OPRDCNLKSA-N 0 0 181.283 1.100 10 30 ADEERN C[C@@H](NCC#N)C1(C)CC1 575544447 352618122 /nfs/dbraw/zinc/61/81/22/352618122.db2.gz VUXWYKAFHHRLDX-SSDOTTSWSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@H](NCC#N)C1(C)CC1 575544448 352618314 /nfs/dbraw/zinc/61/83/14/352618314.db2.gz VUXWYKAFHHRLDX-ZETCQYMHSA-N 0 0 138.214 1.288 10 30 ADEERN C[C@@H]1CC[C@@H](C)[NH+]1C[C@@](C)(N)C#N 575544384 352618331 /nfs/dbraw/zinc/61/83/31/352618331.db2.gz DYLFIIQPPRCZQJ-BBBLOLIVSA-N 0 0 181.283 1.100 10 30 ADEERN C#CC(=O)[C@H]1CCCC12CC2 575544528 352618651 /nfs/dbraw/zinc/61/86/51/352618651.db2.gz WOBXIIFAXDQJDZ-MRVPVSSYSA-N 0 0 148.205 1.769 10 30 ADEERN C#CCNc1cc(O)ccc1C 575544549 352618954 /nfs/dbraw/zinc/61/89/54/352618954.db2.gz WTZUJHQSZBPWFL-UHFFFAOYSA-N 0 0 161.204 1.746 10 30 ADEERN C#CC(=O)[C@@H]1CCCC12CC2 575544533 352619043 /nfs/dbraw/zinc/61/90/43/352619043.db2.gz WOBXIIFAXDQJDZ-QMMMGPOBSA-N 0 0 148.205 1.769 10 30 ADEERN N#C[C@H](N)[C@@H]1CC[C@H]2C[C@H]2C1 575544957 352620000 /nfs/dbraw/zinc/62/00/00/352620000.db2.gz MJBIPJFHTLEYOA-KZVJFYERSA-N 0 0 150.225 1.273 10 30 ADEERN C#CC(=O)N[C@@H](C)[C@H]1CC1(C)C 575545013 352620013 /nfs/dbraw/zinc/62/00/13/352620013.db2.gz ZFGLFCRINPOXJP-JGVFFNPUSA-N 0 0 165.236 1.170 10 30 ADEERN N#C[C@H](N)[C@@H]1CC[C@@H]2C[C@@H]2C1 575544948 352620053 /nfs/dbraw/zinc/62/00/53/352620053.db2.gz MJBIPJFHTLEYOA-BGZDPUMWSA-N 0 0 150.225 1.273 10 30 ADEERN C#CC(=O)N[C@@H](C)[C@@H]1CC1(C)C 575545015 352620103 /nfs/dbraw/zinc/62/01/03/352620103.db2.gz ZFGLFCRINPOXJP-YUMQZZPRSA-N 0 0 165.236 1.170 10 30 ADEERN Cc1cc(Cl)ccc1[C@@H](O)C=O 575544975 352620117 /nfs/dbraw/zinc/62/01/17/352620117.db2.gz DHEVWZMODULVOF-VIFPVBQESA-N 0 0 184.622 1.881 10 30 ADEERN C#CC(=O)N[C@H](C)[C@@H]1CC1(C)C 575545014 352620134 /nfs/dbraw/zinc/62/01/34/352620134.db2.gz ZFGLFCRINPOXJP-SFYZADRCSA-N 0 0 165.236 1.170 10 30 ADEERN C#CC(=O)N[C@H](C)[C@H]1CC1(C)C 575545012 352620162 /nfs/dbraw/zinc/62/01/62/352620162.db2.gz ZFGLFCRINPOXJP-HTQZYQBOSA-N 0 0 165.236 1.170 10 30 ADEERN Cc1cc(Cl)ccc1[C@H](O)C=O 575544974 352620282 /nfs/dbraw/zinc/62/02/82/352620282.db2.gz DHEVWZMODULVOF-SECBINFHSA-N 0 0 184.622 1.881 10 30 ADEERN C[C@@H]1CCCC[C@H]1[C@H](O)C=O 575545216 352621298 /nfs/dbraw/zinc/62/12/98/352621298.db2.gz JJVVZNYLJDUPAR-IWSPIJDZSA-N 0 0 156.225 1.373 10 30 ADEERN C[C@@H]1CCCC[C@@H]1[C@@H](O)C=O 575545217 352621445 /nfs/dbraw/zinc/62/14/45/352621445.db2.gz JJVVZNYLJDUPAR-VGMNWLOBSA-N 0 0 156.225 1.373 10 30 ADEERN C[C@@H]1CCCC[C@H]1[C@@H](O)C=O 575545214 352621528 /nfs/dbraw/zinc/62/15/28/352621528.db2.gz JJVVZNYLJDUPAR-HLTSFMKQSA-N 0 0 156.225 1.373 10 30 ADEERN C[C@@H]1CCCC[C@@H]1[C@H](O)C=O 575545215 352621618 /nfs/dbraw/zinc/62/16/18/352621618.db2.gz JJVVZNYLJDUPAR-HRDYMLBCSA-N 0 0 156.225 1.373 10 30 ADEERN C[C@@H]1CCCC[C@@H]1[C@@](C)(O)C=O 575545705 352622686 /nfs/dbraw/zinc/62/26/86/352622686.db2.gz NEYOPYGYYKUQHO-UTLUCORTSA-N 0 0 170.252 1.763 10 30 ADEERN C[C@@H]1CCCC[C@@H]1[C@](C)(O)C=O 575545702 352622802 /nfs/dbraw/zinc/62/28/02/352622802.db2.gz NEYOPYGYYKUQHO-KXUCPTDWSA-N 0 0 170.252 1.763 10 30 ADEERN C=C(Cl)Cn1cc(N)ccc1=O 575545954 352623750 /nfs/dbraw/zinc/62/37/50/352623750.db2.gz OREBGZRJAGPCAY-UHFFFAOYSA-N 0 0 184.626 1.183 10 30 ADEERN C=C(Cl)Cn1c(C)c(N)ccc1=O 575546056 352624235 /nfs/dbraw/zinc/62/42/35/352624235.db2.gz PMSNDNYBBMWHGB-UHFFFAOYSA-N 0 0 198.653 1.491 10 30 ADEERN C=C(C)CNc1nnn(C)c1C 575546322 352625237 /nfs/dbraw/zinc/62/52/37/352625237.db2.gz VMTQURZDCAKQBK-UHFFFAOYSA-N 0 0 166.228 1.112 10 30 ADEERN N#CCNCC1=CCCC1 575546605 352625429 /nfs/dbraw/zinc/62/54/29/352625429.db2.gz WDZYOSOKRRHRQO-UHFFFAOYSA-N 0 0 136.198 1.210 10 30 ADEERN C=C(Cl)Cn1ncc(N)c1C 575546538 352625545 /nfs/dbraw/zinc/62/55/45/352625545.db2.gz QBSCQHSVZBVKPX-UHFFFAOYSA-N 0 0 171.631 1.526 10 30 ADEERN C=C(Cl)CNc1nnn(C)c1C 575546640 352626217 /nfs/dbraw/zinc/62/62/17/352626217.db2.gz XETGGPRQXHCJDJ-UHFFFAOYSA-N 0 0 186.646 1.288 10 30 ADEERN C=C[C@@H](C)Nc1nnn(C)c1C 575546659 352626282 /nfs/dbraw/zinc/62/62/82/352626282.db2.gz XLTAZIAIFXMCFV-ZCFIWIBFSA-N 0 0 166.228 1.110 10 30 ADEERN CN[C@H](C#N)[C@H]1C[C@@H]2C[C@@H]2C1 575546800 352626369 /nfs/dbraw/zinc/62/63/69/352626369.db2.gz ZIEZTWDFCWPCSS-BZNPZCIMSA-N 0 0 150.225 1.144 10 30 ADEERN C=C[C@H](C)Nc1nnn(C)c1C 575546656 352626393 /nfs/dbraw/zinc/62/63/93/352626393.db2.gz XLTAZIAIFXMCFV-LURJTMIESA-N 0 0 166.228 1.110 10 30 ADEERN CN[C@@H](C#N)[C@H]1C[C@@H]2C[C@@H]2C1 575546801 352626396 /nfs/dbraw/zinc/62/63/96/352626396.db2.gz ZIEZTWDFCWPCSS-KZVJFYERSA-N 0 0 150.225 1.144 10 30 ADEERN CN[C@H](C#N)[C@@H]1CC[C@H]2C[C@H]2C1 575546805 352627120 /nfs/dbraw/zinc/62/71/20/352627120.db2.gz ZKIRXRKUWSVZKF-QCLAVDOMSA-N 0 0 164.252 1.534 10 30 ADEERN CN[C@H](C#N)[C@@H]1CC[C@@H]2C[C@@H]2C1 575546808 352627177 /nfs/dbraw/zinc/62/71/77/352627177.db2.gz ZKIRXRKUWSVZKF-ZYUZMQFOSA-N 0 0 164.252 1.534 10 30 ADEERN C#C[C@H](n1cc[nH]c1=O)C(C)(C)C 575547406 352628334 /nfs/dbraw/zinc/62/83/34/352628334.db2.gz AXWKBPRQDGOJEK-QMMMGPOBSA-N 0 0 178.235 1.809 10 30 ADEERN C#C[C@@H](n1cc[nH]c1=O)C(C)(C)C 575547405 352628509 /nfs/dbraw/zinc/62/85/09/352628509.db2.gz AXWKBPRQDGOJEK-MRVPVSSYSA-N 0 0 178.235 1.809 10 30 ADEERN C#Cc1cc(CC)nc(=S)[nH]1 575547448 352628715 /nfs/dbraw/zinc/62/87/15/352628715.db2.gz CHQUNIMHOVGAMU-UHFFFAOYSA-N 0 0 164.233 1.309 10 30 ADEERN C#Cc1cc(C(C)C)nc(=O)[nH]1 575547790 352629355 /nfs/dbraw/zinc/62/93/55/352629355.db2.gz XWOUCFFCWOMFBC-UHFFFAOYSA-N 0 0 162.192 1.287 10 30 ADEERN N#Cc1ccnc(NC2CSC2)c1 575548184 352630113 /nfs/dbraw/zinc/63/01/13/352630113.db2.gz AOGMKXWEGFVWFL-UHFFFAOYSA-N 0 0 191.259 1.481 10 30 ADEERN O=C1C=C(NCC2=CCCC2)CC1 575548176 352630313 /nfs/dbraw/zinc/63/03/13/352630313.db2.gz AKNRMTZJTGZOBE-UHFFFAOYSA-N 0 0 177.247 1.933 10 30 ADEERN C/C=C/C(=O)c1coc(C)n1 575548396 352630781 /nfs/dbraw/zinc/63/07/81/352630781.db2.gz CSLIJNSEDNLTKN-ONEGZZNKSA-N 0 0 151.165 1.742 10 30 ADEERN C[C@H](S)C(=O)N1CCC1(C)C 575548541 352631346 /nfs/dbraw/zinc/63/13/46/352631346.db2.gz AKRFDVPQNAPVGZ-LURJTMIESA-N 0 0 173.281 1.316 10 30 ADEERN C/C=C/C(=O)C(F)(F)Cl 575548461 352631471 /nfs/dbraw/zinc/63/14/71/352631471.db2.gz DFAVKINQDKABCE-NSCUHMNNSA-N 0 0 154.543 1.963 10 30 ADEERN C[C@@H](S)C(=O)N1CCC1(C)C 575548542 352631556 /nfs/dbraw/zinc/63/15/56/352631556.db2.gz AKRFDVPQNAPVGZ-ZCFIWIBFSA-N 0 0 173.281 1.316 10 30 ADEERN C[C@@H](CS)C[N@@H+]1CC[C@H](F)C1 575548795 352631878 /nfs/dbraw/zinc/63/18/78/352631878.db2.gz FCDVABTTZUGQCL-SFYZADRCSA-N 0 0 177.288 1.596 10 30 ADEERN CC[C@H](S)C(=O)N1CC[C@@H]1C 575548735 352632001 /nfs/dbraw/zinc/63/20/01/352632001.db2.gz CZDWJDNBIGYYQX-BQBZGAKWSA-N 0 0 173.281 1.316 10 30 ADEERN C[C@H](CS)C[N@@H+]1CC[C@@H](F)C1 575548793 352632021 /nfs/dbraw/zinc/63/20/21/352632021.db2.gz FCDVABTTZUGQCL-JGVFFNPUSA-N 0 0 177.288 1.596 10 30 ADEERN CC[C@H](S)C(=O)N1CC[C@H]1C 575548738 352632087 /nfs/dbraw/zinc/63/20/87/352632087.db2.gz CZDWJDNBIGYYQX-RQJHMYQMSA-N 0 0 173.281 1.316 10 30 ADEERN 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/nfs/dbraw/zinc/71/50/75/352715075.db2.gz PCSDQBIPEABXKY-RXMQYKEDSA-N 0 0 166.146 1.440 10 30 ADEERN CC[C@@](C#N)(NC)C(F)(F)F 575568193 352715152 /nfs/dbraw/zinc/71/51/52/352715152.db2.gz PCSDQBIPEABXKY-YFKPBYRVSA-N 0 0 166.146 1.440 10 30 ADEERN C[C@H]1CN(C2=CC(=O)CC2)[C@@H]1C 575568205 352715333 /nfs/dbraw/zinc/71/53/33/352715333.db2.gz PECUISRCZPNDAO-JGVFFNPUSA-N 0 0 165.236 1.573 10 30 ADEERN C[C@@H]1CN(C2=CC(=O)CC2)[C@@H]1C 575568203 352715429 /nfs/dbraw/zinc/71/54/29/352715429.db2.gz PECUISRCZPNDAO-HTQZYQBOSA-N 0 0 165.236 1.573 10 30 ADEERN C[C@H]1[C@H](C)CN1C1=CC(=O)CC1 575568206 352715890 /nfs/dbraw/zinc/71/58/90/352715890.db2.gz PECUISRCZPNDAO-SFYZADRCSA-N 0 0 165.236 1.573 10 30 ADEERN C[C@H]1CN(C2=CC(=O)CC2)[C@H]1C 575568207 352715950 /nfs/dbraw/zinc/71/59/50/352715950.db2.gz PECUISRCZPNDAO-YUMQZZPRSA-N 0 0 165.236 1.573 10 30 ADEERN O=CC[C@@H]1CC12CC2 575568318 352716051 /nfs/dbraw/zinc/71/60/51/352716051.db2.gz BTRAOXAEVFQQBR-ZCFIWIBFSA-N 0 0 110.156 1.376 10 30 ADEERN C[C@@H](S)C(=O)N1CCC12CCCC2 575568512 352717117 /nfs/dbraw/zinc/71/71/17/352717117.db2.gz DXWBEEDCJXXYEG-MRVPVSSYSA-N 0 0 199.319 1.850 10 30 ADEERN C=C1CCCN(C(=O)[C@@H](C)S)C1 575568468 352717131 /nfs/dbraw/zinc/71/71/31/352717131.db2.gz BIBIWDDCLSQUGA-MRVPVSSYSA-N 0 0 185.292 1.483 10 30 ADEERN C#C[C@H](NC)c1ccns1 575568480 352717241 /nfs/dbraw/zinc/71/72/41/352717241.db2.gz QSFWICAUKWFHBU-LURJTMIESA-N 0 0 152.222 1.037 10 30 ADEERN C=C1CCCN(C(=O)[C@H](C)S)C1 575568469 352717252 /nfs/dbraw/zinc/71/72/52/352717252.db2.gz BIBIWDDCLSQUGA-QMMMGPOBSA-N 0 0 185.292 1.483 10 30 ADEERN C#C[C@@H](NC)c1ccns1 575568481 352717271 /nfs/dbraw/zinc/71/72/71/352717271.db2.gz QSFWICAUKWFHBU-ZCFIWIBFSA-N 0 0 152.222 1.037 10 30 ADEERN C[C@H](S)C(=O)N1CCC12CCCC2 575568513 352717352 /nfs/dbraw/zinc/71/73/52/352717352.db2.gz DXWBEEDCJXXYEG-QMMMGPOBSA-N 0 0 199.319 1.850 10 30 ADEERN C#CC(=O)Nc1cc(C)cc(O)c1 575568734 352717937 /nfs/dbraw/zinc/71/79/37/352717937.db2.gz BKKGGFNNVOTJAF-UHFFFAOYSA-N 0 0 175.187 1.272 10 30 ADEERN C[C@H](C#N)C(=O)[C@@]1(C)C[C@H]1C 575569042 352718943 /nfs/dbraw/zinc/71/89/43/352718943.db2.gz GSAKKLGOKCZNLR-BHNWBGBOSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@H](C#N)C(=O)[C@]1(C)C[C@H]1C 575569048 352718966 /nfs/dbraw/zinc/71/89/66/352718966.db2.gz GSAKKLGOKCZNLR-ZXFLCMHBSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@H]1C[C@@]1(C)C(=O)[C@H](C)C#N 575569044 352719037 /nfs/dbraw/zinc/71/90/37/352719037.db2.gz GSAKKLGOKCZNLR-BKPPORCPSA-N 0 0 151.209 1.761 10 30 ADEERN C[C@H]1C[C@]1(C)C(=O)[C@H](C)C#N 575569045 352719131 /nfs/dbraw/zinc/71/91/31/352719131.db2.gz GSAKKLGOKCZNLR-FJXKBIBVSA-N 0 0 151.209 1.761 10 30 ADEERN O=C(CS)NCC1=CCCC1 575569547 352720907 /nfs/dbraw/zinc/72/09/07/352720907.db2.gz GFWSDKVKPUKHNK-UHFFFAOYSA-N 0 0 171.265 1.143 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2CCCC[C@@H]21 575569576 352720931 /nfs/dbraw/zinc/72/09/31/352720931.db2.gz LUESDCLUAVPKRW-YIZRAAEISA-N 0 0 199.319 1.706 10 30 ADEERN C[C@H](S)C(=O)N1C[C@@H]2CCCC[C@H]21 575569575 352721347 /nfs/dbraw/zinc/72/13/47/352721347.db2.gz LUESDCLUAVPKRW-XHNCKOQMSA-N 0 0 199.319 1.706 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2CCCC[C@H]21 575569574 352721155 /nfs/dbraw/zinc/72/11/55/352721155.db2.gz LUESDCLUAVPKRW-DJLDLDEBSA-N 0 0 199.319 1.706 10 30 ADEERN C[C@H](S)C(=O)N1C[C@@H]2CCCC[C@@H]21 575569571 352721260 /nfs/dbraw/zinc/72/12/60/352721260.db2.gz LUESDCLUAVPKRW-CIUDSAMLSA-N 0 0 199.319 1.706 10 30 ADEERN C#CC(=O)Nc1ccc(NC)cc1 575569696 352721774 /nfs/dbraw/zinc/72/17/74/352721774.db2.gz IMMCGQAWUQWTLB-UHFFFAOYSA-N 0 0 174.203 1.300 10 30 ADEERN C[C@@H]1C[C@@H]1[C@@H]1CC[C@@](C)(C=O)O1 575569747 352721799 /nfs/dbraw/zinc/72/17/99/352721799.db2.gz IOCWJOUSYOCWCV-KATARQTJSA-N 0 0 168.236 1.779 10 30 ADEERN C[C@@H]1C[C@@H]1[C@H]1CC[C@@](C)(C=O)O1 575569749 352722041 /nfs/dbraw/zinc/72/20/41/352722041.db2.gz IOCWJOUSYOCWCV-RGOKHQFPSA-N 0 0 168.236 1.779 10 30 ADEERN COc1cncc(CS)c1 575569859 352722446 /nfs/dbraw/zinc/72/24/46/352722446.db2.gz IQRDWIJFJGPINF-UHFFFAOYSA-N 0 0 155.222 1.520 10 30 ADEERN C[C@@H]1C[C@@H]1[C@@H]1CC[C@](C)(C=O)O1 575569783 352722607 /nfs/dbraw/zinc/72/26/07/352722607.db2.gz IOCWJOUSYOCWCV-XFWSIPNHSA-N 0 0 168.236 1.779 10 30 ADEERN C[C@@H]1C[C@@H]1[C@H]1CC[C@](C)(C=O)O1 575569776 352722670 /nfs/dbraw/zinc/72/26/70/352722670.db2.gz IOCWJOUSYOCWCV-UTINFBMNSA-N 0 0 168.236 1.779 10 30 ADEERN C#CC(=O)Nc1cccc(F)c1O 575569947 352723063 /nfs/dbraw/zinc/72/30/63/352723063.db2.gz NLUURUYERUUZKW-UHFFFAOYSA-N 0 0 179.150 1.103 10 30 ADEERN C[C@H]1C[C@]1(C)C(=O)C(C#N)C#N 575570000 352723159 /nfs/dbraw/zinc/72/31/59/352723159.db2.gz JCNUEYBAUHGALK-RCOVLWMOSA-N 0 0 162.192 1.265 10 30 ADEERN SCc1ccc(Cl)nn1 575569959 352723181 /nfs/dbraw/zinc/72/31/81/352723181.db2.gz NXPZZCWLLBNUSN-UHFFFAOYSA-N 0 0 160.629 1.560 10 30 ADEERN C[C@H]1C[C@@]1(C)C(=O)C(C#N)C#N 575569994 352723281 /nfs/dbraw/zinc/72/32/81/352723281.db2.gz JCNUEYBAUHGALK-IMTBSYHQSA-N 0 0 162.192 1.265 10 30 ADEERN C[C@@H]1C[C@]1(C)C(=O)C(C#N)C#N 575569997 352723438 /nfs/dbraw/zinc/72/34/38/352723438.db2.gz JCNUEYBAUHGALK-MUWHJKNJSA-N 0 0 162.192 1.265 10 30 ADEERN Cc1cocc1C(=O)[C@H](C)C#N 575570029 352723936 /nfs/dbraw/zinc/72/39/36/352723936.db2.gz JGQXFCYTQBHXKG-ZCFIWIBFSA-N 0 0 163.176 1.930 10 30 ADEERN C#C[C@H]1CCCN(C(=O)[C@@H](C)S)C1 575570081 352723955 /nfs/dbraw/zinc/72/39/55/352723955.db2.gz PFKNMNQWGYJOQO-BDAKNGLRSA-N 0 0 197.303 1.177 10 30 ADEERN C[C@H](C=O)N1CCCC(F)(F)CC1 575570091 352724058 /nfs/dbraw/zinc/72/40/58/352724058.db2.gz KKVHLGNIUGENHG-MRVPVSSYSA-N 0 0 191.221 1.695 10 30 ADEERN Cc1cocc1C(=O)[C@@H](C)C#N 575570027 352724099 /nfs/dbraw/zinc/72/40/99/352724099.db2.gz JGQXFCYTQBHXKG-LURJTMIESA-N 0 0 163.176 1.930 10 30 ADEERN C#C[C@@H]1CCCN(C(=O)[C@@H](C)S)C1 575570088 352724162 /nfs/dbraw/zinc/72/41/62/352724162.db2.gz PFKNMNQWGYJOQO-RKDXNWHRSA-N 0 0 197.303 1.177 10 30 ADEERN C#C[C@H]1CCCN(C(=O)[C@H](C)S)C1 575570085 352724237 /nfs/dbraw/zinc/72/42/37/352724237.db2.gz PFKNMNQWGYJOQO-IUCAKERBSA-N 0 0 197.303 1.177 10 30 ADEERN C[C@@H](C=O)N1CCCC(F)(F)CC1 575570095 352724260 /nfs/dbraw/zinc/72/42/60/352724260.db2.gz KKVHLGNIUGENHG-QMMMGPOBSA-N 0 0 191.221 1.695 10 30 ADEERN C#C[C@@H]1CCCN(C(=O)[C@H](C)S)C1 575570084 352724313 /nfs/dbraw/zinc/72/43/13/352724313.db2.gz PFKNMNQWGYJOQO-DTWKUNHWSA-N 0 0 197.303 1.177 10 30 ADEERN C=CC(=O)[C@]1(C)C[C@@H]1C 575570312 352724585 /nfs/dbraw/zinc/72/45/85/352724585.db2.gz FSJSAMVXSGNZCX-POYBYMJQSA-N 0 0 124.183 1.788 10 30 ADEERN CC#CCNCc1ccsn1 575570190 352724665 /nfs/dbraw/zinc/72/46/65/352724665.db2.gz XGOWQXLRWNBWAP-UHFFFAOYSA-N 0 0 166.249 1.256 10 30 ADEERN C=CC(=O)[C@@]1(C)C[C@@H]1C 575570329 352724811 /nfs/dbraw/zinc/72/48/11/352724811.db2.gz FSJSAMVXSGNZCX-XPUUQOCRSA-N 0 0 124.183 1.788 10 30 ADEERN C=CC(=O)[C@]1(C)C[C@H]1C 575570311 352724955 /nfs/dbraw/zinc/72/49/55/352724955.db2.gz FSJSAMVXSGNZCX-HTRCEHHLSA-N 0 0 124.183 1.788 10 30 ADEERN C=CC(=O)[C@@]1(C)C[C@H]1C 575570320 352724980 /nfs/dbraw/zinc/72/49/80/352724980.db2.gz FSJSAMVXSGNZCX-SVRRBLITSA-N 0 0 124.183 1.788 10 30 ADEERN C[C@H](S)C(=O)N1CCC12CCC2 575570372 352725396 /nfs/dbraw/zinc/72/53/96/352725396.db2.gz SERIDEFKRVRVNL-ZETCQYMHSA-N 0 0 185.292 1.460 10 30 ADEERN C[C@@H](S)C(=O)N1CCC12CCC2 575570360 352725576 /nfs/dbraw/zinc/72/55/76/352725576.db2.gz SERIDEFKRVRVNL-SSDOTTSWSA-N 0 0 185.292 1.460 10 30 ADEERN C#C[C@@H](NCC)c1ccsn1 575570457 352725718 /nfs/dbraw/zinc/72/57/18/352725718.db2.gz YJAYOCHWEOHKJU-SSDOTTSWSA-N 0 0 166.249 1.427 10 30 ADEERN C#C[C@H](NCC)c1ccsn1 575570463 352726075 /nfs/dbraw/zinc/72/60/75/352726075.db2.gz YJAYOCHWEOHKJU-ZETCQYMHSA-N 0 0 166.249 1.427 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2CCC[C@H]21 575570501 352726112 /nfs/dbraw/zinc/72/61/12/352726112.db2.gz UIQJHAYSPANISQ-XLPZGREQSA-N 0 0 185.292 1.316 10 30 ADEERN O=C1C=C(N2C[C@H]3CCC[C@@H]32)CC1 575570518 352726117 /nfs/dbraw/zinc/72/61/17/352726117.db2.gz YNMVLAXGUDMZIH-KCJUWKMLSA-N 0 0 177.247 1.718 10 30 ADEERN O=C1C=C(N2C[C@@H]3CCC[C@H]32)CC1 575570507 352726153 /nfs/dbraw/zinc/72/61/53/352726153.db2.gz YNMVLAXGUDMZIH-GZMMTYOYSA-N 0 0 177.247 1.718 10 30 ADEERN C[C@H](S)C(=O)N1C[C@@H]2CCC[C@H]21 575570490 352726158 /nfs/dbraw/zinc/72/61/58/352726158.db2.gz UIQJHAYSPANISQ-BIIVOSGPSA-N 0 0 185.292 1.316 10 30 ADEERN O=C1C=C(N2C[C@@H]3CCC[C@@H]32)CC1 575570520 352726233 /nfs/dbraw/zinc/72/62/33/352726233.db2.gz YNMVLAXGUDMZIH-KWQFWETISA-N 0 0 177.247 1.718 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2CCC[C@@H]21 575570499 352726281 /nfs/dbraw/zinc/72/62/81/352726281.db2.gz UIQJHAYSPANISQ-RNJXMRFFSA-N 0 0 185.292 1.316 10 30 ADEERN O=C1C=C(N2C[C@H]3CCC[C@H]32)CC1 575570525 352726374 /nfs/dbraw/zinc/72/63/74/352726374.db2.gz YNMVLAXGUDMZIH-LDYMZIIASA-N 0 0 177.247 1.718 10 30 ADEERN Cc1cc(CS)on1 575570565 352726383 /nfs/dbraw/zinc/72/63/83/352726383.db2.gz LJPLGBRVVMPZTR-UHFFFAOYSA-N 0 0 129.184 1.413 10 30 ADEERN C[C@H](S)C(=O)N1C[C@@H]2CCC[C@@H]21 575570496 352726392 /nfs/dbraw/zinc/72/63/92/352726392.db2.gz UIQJHAYSPANISQ-FXQIFTODSA-N 0 0 185.292 1.316 10 30 ADEERN C[C@H](S)C(=O)N1CC[C@@](C)(C#N)C1 575570627 352726871 /nfs/dbraw/zinc/72/68/71/352726871.db2.gz VYJYXQQCSQKLPS-CBAPKCEASA-N 0 0 198.291 1.067 10 30 ADEERN C[C@H](S)C(=O)N1CC[C@](C)(C#N)C1 575570629 352726921 /nfs/dbraw/zinc/72/69/21/352726921.db2.gz VYJYXQQCSQKLPS-IONNQARKSA-N 0 0 198.291 1.067 10 30 ADEERN C[C@@H](S)C(=O)N1CC[C@](C)(C#N)C1 575570634 352727074 /nfs/dbraw/zinc/72/70/74/352727074.db2.gz VYJYXQQCSQKLPS-VXNVDRBHSA-N 0 0 198.291 1.067 10 30 ADEERN C[C@@H](S)C(=O)N1CC[C@@](C)(C#N)C1 575570626 352727112 /nfs/dbraw/zinc/72/71/12/352727112.db2.gz VYJYXQQCSQKLPS-APPZFPTMSA-N 0 0 198.291 1.067 10 30 ADEERN CCCc1nnc(CS)o1 575570834 352728145 /nfs/dbraw/zinc/72/81/45/352728145.db2.gz OLMXHEHEEHQPAU-UHFFFAOYSA-N 0 0 158.226 1.452 10 30 ADEERN CC1(C)CCN1C1=CC(=O)CC1 575570875 352728317 /nfs/dbraw/zinc/72/83/17/352728317.db2.gz ZICUZGJBTWMGAD-UHFFFAOYSA-N 0 0 165.236 1.718 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2CC[C@H]2C1 575571042 352728964 /nfs/dbraw/zinc/72/89/64/352728964.db2.gz SQVYCQAJCLCDAG-BIIVOSGPSA-N 0 0 185.292 1.173 10 30 ADEERN C[C@@H](S)C(=O)N1C[C@H]2CC[C@H]2C1 575571044 352729012 /nfs/dbraw/zinc/72/90/12/352729012.db2.gz SQVYCQAJCLCDAG-PRJMDXOYSA-N 0 0 185.292 1.173 10 30 ADEERN C#C[C@@H](C)NCc1ccsn1 575571000 352729049 /nfs/dbraw/zinc/72/90/49/352729049.db2.gz ZOGFOIIOPZAKAY-SSDOTTSWSA-N 0 0 166.249 1.254 10 30 ADEERN C[C@H](S)C(=O)N1C[C@H]2CC[C@@H]2C1 575571046 352729055 /nfs/dbraw/zinc/72/90/55/352729055.db2.gz SQVYCQAJCLCDAG-XLPZGREQSA-N 0 0 185.292 1.173 10 30 ADEERN C[C@H](S)C(=O)N1C[C@@H]2CC[C@H]2C1 575571043 352729075 /nfs/dbraw/zinc/72/90/75/352729075.db2.gz SQVYCQAJCLCDAG-FXQIFTODSA-N 0 0 185.292 1.173 10 30 ADEERN C#C[C@H](C)NCc1ccsn1 575571004 352729082 /nfs/dbraw/zinc/72/90/82/352729082.db2.gz ZOGFOIIOPZAKAY-ZETCQYMHSA-N 0 0 166.249 1.254 10 30 ADEERN O=C[C@@H]1CC[C@@H]([C@@H]2CC23CC3)O1 575571194 352729385 /nfs/dbraw/zinc/72/93/85/352729385.db2.gz MDNLTPHTPDKDNZ-CIUDSAMLSA-N 0 0 166.220 1.533 10 30 ADEERN O=C[C@@H]1CC[C@H]([C@H]2CC23CC3)O1 575571203 352729447 /nfs/dbraw/zinc/72/94/47/352729447.db2.gz MDNLTPHTPDKDNZ-DJLDLDEBSA-N 0 0 166.220 1.533 10 30 ADEERN O=C[C@@H]1CC[C@@H]([C@H]2CC23CC3)O1 575571208 352729681 /nfs/dbraw/zinc/72/96/81/352729681.db2.gz MDNLTPHTPDKDNZ-YIZRAAEISA-N 0 0 166.220 1.533 10 30 ADEERN O=C[C@@H]1CC[C@H]([C@@H]2CC23CC3)O1 575571206 352729767 /nfs/dbraw/zinc/72/97/67/352729767.db2.gz MDNLTPHTPDKDNZ-XHNCKOQMSA-N 0 0 166.220 1.533 10 30 ADEERN C#CCC(=O)[C@@]1(C)C[C@@H]1C 575571805 352732347 /nfs/dbraw/zinc/73/23/47/352732347.db2.gz LGJSTHBOIROQQA-CBAPKCEASA-N 0 0 136.194 1.625 10 30 ADEERN C#CCC(=O)[C@]1(C)C[C@@H]1C 575571807 352732434 /nfs/dbraw/zinc/73/24/34/352732434.db2.gz LGJSTHBOIROQQA-IONNQARKSA-N 0 0 136.194 1.625 10 30 ADEERN C#CCC(=O)[C@]1(C)C[C@H]1C 575571809 352732500 /nfs/dbraw/zinc/73/25/00/352732500.db2.gz LGJSTHBOIROQQA-VXNVDRBHSA-N 0 0 136.194 1.625 10 30 ADEERN C#CCC(=O)[C@@]1(C)C[C@H]1C 575571803 352732520 /nfs/dbraw/zinc/73/25/20/352732520.db2.gz LGJSTHBOIROQQA-APPZFPTMSA-N 0 0 136.194 1.625 10 30 ADEERN C[C@@H]1C[C@@]1(C)C(=O)C1=COCC1 575572040 352733935 /nfs/dbraw/zinc/73/39/35/352733935.db2.gz LUHUKACQTZPNAZ-GMSGAONNSA-N 0 0 166.220 1.906 10 30 ADEERN C[C@@H]1C[C@]1(C)C(=O)C1=COCC1 575572044 352733957 /nfs/dbraw/zinc/73/39/57/352733957.db2.gz LUHUKACQTZPNAZ-XCBNKYQSSA-N 0 0 166.220 1.906 10 30 ADEERN C[C@H]1C[C@@]1(C)C(=O)C1=COCC1 575572042 352734099 /nfs/dbraw/zinc/73/40/99/352734099.db2.gz LUHUKACQTZPNAZ-OIBJUYFYSA-N 0 0 166.220 1.906 10 30 ADEERN C[C@H]1C[C@]1(C)C(=O)C1=COCC1 575572046 352734816 /nfs/dbraw/zinc/73/48/16/352734816.db2.gz LUHUKACQTZPNAZ-XVKPBYJWSA-N 0 0 166.220 1.906 10 30 ADEERN C[C@]1(C=O)CC[C@H]([C@@H]2CC23CC3)O1 575572268 352735224 /nfs/dbraw/zinc/73/52/24/352735224.db2.gz QZHAYFZTLZDCTP-IVZWLZJFSA-N 0 0 180.247 1.923 10 30 ADEERN C[C@]1(C=O)CC[C@@H]([C@H]2CC23CC3)O1 575572271 352735227 /nfs/dbraw/zinc/73/52/27/352735227.db2.gz QZHAYFZTLZDCTP-KXUCPTDWSA-N 0 0 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575595140 352853950 /nfs/dbraw/zinc/85/39/50/352853950.db2.gz VZEUMCKIOIYXSV-RQJHMYQMSA-N 0 0 160.238 1.096 10 30 ADEERN C=C[C@H](O)c1cnc(Cl)n1C 575595284 352854355 /nfs/dbraw/zinc/85/43/55/352854355.db2.gz ALXVOGXGXQWONB-LURJTMIESA-N 0 0 172.615 1.293 10 30 ADEERN C=C[C@@H](O)c1cnc(Cl)n1C 575595285 352854413 /nfs/dbraw/zinc/85/44/13/352854413.db2.gz ALXVOGXGXQWONB-ZCFIWIBFSA-N 0 0 172.615 1.293 10 30 ADEERN C#CC(=O)NC1(C2CCC2)CC1 575595286 352854479 /nfs/dbraw/zinc/85/44/79/352854479.db2.gz AMXYVZNGLUJRKY-UHFFFAOYSA-N 0 0 163.220 1.069 10 30 ADEERN C#CC[C@@H](O)c1cnc(Cl)n1C 575595766 352856628 /nfs/dbraw/zinc/85/66/28/352856628.db2.gz FLOOUORLBXSQHD-SSDOTTSWSA-N 0 0 184.626 1.130 10 30 ADEERN C#C[C@@H](C)Oc1cc(C)nc(F)n1 575595797 352856644 /nfs/dbraw/zinc/85/66/44/352856644.db2.gz JDTOBIUJUUYZMF-SSDOTTSWSA-N 0 0 180.182 1.325 10 30 ADEERN C#CC[C@H](O)c1cnc(Cl)n1C 575595767 352856706 /nfs/dbraw/zinc/85/67/06/352856706.db2.gz FLOOUORLBXSQHD-ZETCQYMHSA-N 0 0 184.626 1.130 10 30 ADEERN C#C[C@H](C)Oc1cc(C)nc(F)n1 575595798 352856837 /nfs/dbraw/zinc/85/68/37/352856837.db2.gz JDTOBIUJUUYZMF-ZETCQYMHSA-N 0 0 180.182 1.325 10 30 ADEERN C#C[C@@H](C)Oc1cc(F)nc(F)n1 575595864 352856957 /nfs/dbraw/zinc/85/69/57/352856957.db2.gz NPCYKGZQBGWLQP-RXMQYKEDSA-N 0 0 184.145 1.155 10 30 ADEERN C#C[C@H](C)Oc1cc(F)nc(F)n1 575595866 352856961 /nfs/dbraw/zinc/85/69/61/352856961.db2.gz NPCYKGZQBGWLQP-YFKPBYRVSA-N 0 0 184.145 1.155 10 30 ADEERN C#C[C@@H](C)Oc1ncnc(F)c1C 575596061 352857394 /nfs/dbraw/zinc/85/73/94/352857394.db2.gz FFGHSTHLXULMAB-ZCFIWIBFSA-N 0 0 180.182 1.325 10 30 ADEERN CCc1nc(F)c(C#N)cc1C 575596094 352857429 /nfs/dbraw/zinc/85/74/29/352857429.db2.gz HILTWBLWUPYPRP-UHFFFAOYSA-N 0 0 164.183 1.963 10 30 ADEERN C#C[C@H](C)Oc1ncnc(F)c1C 575596059 352857591 /nfs/dbraw/zinc/85/75/91/352857591.db2.gz FFGHSTHLXULMAB-LURJTMIESA-N 0 0 180.182 1.325 10 30 ADEERN Cc1cc(F)nc(C)c1C#N 575596680 352858423 /nfs/dbraw/zinc/85/84/23/352858423.db2.gz APOYHVLZSIYIMP-UHFFFAOYSA-N 0 0 150.156 1.709 10 30 ADEERN C#CC1(Oc2cnc(Cl)cn2)CC1 575596885 352858494 /nfs/dbraw/zinc/85/84/94/352858494.db2.gz OOICLAVVWVHOFM-UHFFFAOYSA-N 0 0 194.621 1.675 10 30 ADEERN C=C(C)[C@@H](O)c1cnc(Cl)n1C 575596817 352858574 /nfs/dbraw/zinc/85/85/74/352858574.db2.gz XEKOVOXNTIMMRT-SSDOTTSWSA-N 0 0 186.642 1.683 10 30 ADEERN C=C(C)[C@H](O)c1cnc(Cl)n1C 575596818 352858715 /nfs/dbraw/zinc/85/87/15/352858715.db2.gz XEKOVOXNTIMMRT-ZETCQYMHSA-N 0 0 186.642 1.683 10 30 ADEERN C=CCSc1cncc(F)n1 575596678 352858795 /nfs/dbraw/zinc/85/87/95/352858795.db2.gz AJRPSRUADDVSIC-UHFFFAOYSA-N 0 0 170.212 1.894 10 30 ADEERN C=CCN(C)c1nsnc1Cl 575597138 352859122 /nfs/dbraw/zinc/85/91/22/352859122.db2.gz RIZGZFGREVCIKP-UHFFFAOYSA-N 0 0 189.671 1.814 10 30 ADEERN C#C[C@@H](C)Oc1nc(C)nc(Cl)n1 575597178 352859134 /nfs/dbraw/zinc/85/91/34/352859134.db2.gz QTSODYWSMJEWGL-RXMQYKEDSA-N 0 0 197.625 1.234 10 30 ADEERN C#C[C@H](C)Oc1nc(C)nc(Cl)n1 575597179 352859136 /nfs/dbraw/zinc/85/91/36/352859136.db2.gz QTSODYWSMJEWGL-YFKPBYRVSA-N 0 0 197.625 1.234 10 30 ADEERN C#Cc1cc(C2CC2)nc(Cl)n1 575597049 352859153 /nfs/dbraw/zinc/85/91/53/352859153.db2.gz LWVPYXXWFUJKTG-UHFFFAOYSA-N 0 0 178.622 1.989 10 30 ADEERN C#CC(C)(C)Oc1cncc(F)n1 575597159 352859204 /nfs/dbraw/zinc/85/92/04/352859204.db2.gz SIJWZOVBNCLXBS-UHFFFAOYSA-N 0 0 180.182 1.406 10 30 ADEERN CN(N)Cc1cc(C#N)ccc1F 575597075 352859215 /nfs/dbraw/zinc/85/92/15/352859215.db2.gz HWDPVEZPUIXRIN-UHFFFAOYSA-N 0 0 179.198 1.003 10 30 ADEERN C=CCc1cnc(Cl)n1C 575597187 352859243 /nfs/dbraw/zinc/85/92/43/352859243.db2.gz SZTJOINPGHYPAD-UHFFFAOYSA-N 0 0 156.616 1.802 10 30 ADEERN C#C[C@@H](C)Oc1ccnc(F)n1 575597295 352859751 /nfs/dbraw/zinc/85/97/51/352859751.db2.gz XQJDHJCBDFAEMO-ZCFIWIBFSA-N 0 0 166.155 1.016 10 30 ADEERN C=CCSc1ccnc(F)n1 575597248 352859824 /nfs/dbraw/zinc/85/98/24/352859824.db2.gz WBWGWWQYYUKGLX-UHFFFAOYSA-N 0 0 170.212 1.894 10 30 ADEERN C=CCOc1ccnc(F)n1 575597261 352859848 /nfs/dbraw/zinc/85/98/48/352859848.db2.gz YBIKSLYKNXDOIJ-UHFFFAOYSA-N 0 0 154.144 1.181 10 30 ADEERN CN(N)Cc1ccc(F)c(C#N)c1 575597403 352859854 /nfs/dbraw/zinc/85/98/54/352859854.db2.gz GMNYIILCDWXPFV-UHFFFAOYSA-N 0 0 179.198 1.003 10 30 ADEERN C#C[C@H](C)Oc1ccnc(F)n1 575597294 352859973 /nfs/dbraw/zinc/85/99/73/352859973.db2.gz XQJDHJCBDFAEMO-LURJTMIESA-N 0 0 166.155 1.016 10 30 ADEERN C#CC1(Oc2nccnc2F)CC1 575597655 352860307 /nfs/dbraw/zinc/86/03/07/352860307.db2.gz ONBAZLNBDQYMBV-UHFFFAOYSA-N 0 0 178.166 1.160 10 30 ADEERN C#C[C@@H](C)Oc1nc(F)ncc1C 575597713 352860410 /nfs/dbraw/zinc/86/04/10/352860410.db2.gz RHQJEUIMPZQHQJ-SSDOTTSWSA-N 0 0 180.182 1.325 10 30 ADEERN C#C[C@H](C)Oc1nc(F)ncc1C 575597714 352860429 /nfs/dbraw/zinc/86/04/29/352860429.db2.gz RHQJEUIMPZQHQJ-ZETCQYMHSA-N 0 0 180.182 1.325 10 30 ADEERN CC#CC[C@@H](O)c1cnc(Cl)n1C 575597921 352860893 /nfs/dbraw/zinc/86/08/93/352860893.db2.gz MTQBDQMIDZYULX-MRVPVSSYSA-N 0 0 198.653 1.520 10 30 ADEERN CC#CC[C@H](O)c1cnc(Cl)n1C 575597922 352860930 /nfs/dbraw/zinc/86/09/30/352860930.db2.gz MTQBDQMIDZYULX-QMMMGPOBSA-N 0 0 198.653 1.520 10 30 ADEERN N#Cc1ccc(C2CC2)nc1F 575597972 352860977 /nfs/dbraw/zinc/86/09/77/352860977.db2.gz UJBVUOGQVNIZMP-UHFFFAOYSA-N 0 0 162.167 1.970 10 30 ADEERN C#CC(C)(C)Oc1ccnc(F)n1 575598114 352861449 /nfs/dbraw/zinc/86/14/49/352861449.db2.gz LDKOOPLIFRMZFY-UHFFFAOYSA-N 0 0 180.182 1.406 10 30 ADEERN Cc1nnc(F)c(C#N)c1C 575598115 352861607 /nfs/dbraw/zinc/86/16/07/352861607.db2.gz LHACUVXMPXMGMW-UHFFFAOYSA-N 0 0 151.144 1.104 10 30 ADEERN C#CC1(Oc2cccc(F)n2)CC1 575598309 352861719 /nfs/dbraw/zinc/86/17/19/352861719.db2.gz INXQXMDBOLGNIT-UHFFFAOYSA-N 0 0 177.178 1.765 10 30 ADEERN CNNc1cc(C#N)cc(Cl)n1 575599578 352862113 /nfs/dbraw/zinc/86/21/13/352862113.db2.gz NCBFGIOBDCQKJA-UHFFFAOYSA-N 0 0 182.614 1.153 10 30 ADEERN C#CCOc1nc(F)ncc1Cl 575599788 352862780 /nfs/dbraw/zinc/86/27/80/352862780.db2.gz QPIBQLSKGVUYKH-UHFFFAOYSA-N 0 0 186.573 1.281 10 30 ADEERN CCc1nc(F)cc(C#N)n1 575600218 352863468 /nfs/dbraw/zinc/86/34/68/352863468.db2.gz VERHKZARBLKNHO-UHFFFAOYSA-N 0 0 151.144 1.050 10 30 ADEERN C#CC1(Oc2ccnc(F)c2)CC1 575600140 352863602 /nfs/dbraw/zinc/86/36/02/352863602.db2.gz PEMVQSRZVABTEC-UHFFFAOYSA-N 0 0 177.178 1.765 10 30 ADEERN C#CC1(Oc2ccc(Cl)nn2)CC1 575600468 352863615 /nfs/dbraw/zinc/86/36/15/352863615.db2.gz YAEVLVFPGOTBKJ-UHFFFAOYSA-N 0 0 194.621 1.675 10 30 ADEERN COc1c(Cl)cc(C#N)cc1CO 575601789 352864706 /nfs/dbraw/zinc/86/47/06/352864706.db2.gz IRMBXNGYLDSHAE-UHFFFAOYSA-N 0 0 197.621 1.713 10 30 ADEERN C=C=CC(=O)c1cc(Cl)ccn1 575601522 352864738 /nfs/dbraw/zinc/86/47/38/352864738.db2.gz GXUUFYUPXYDZEJ-UHFFFAOYSA-N 0 0 179.606 1.941 10 30 ADEERN N#Cc1cc(/C=N/O)ccc1O 575601434 352864872 /nfs/dbraw/zinc/86/48/72/352864872.db2.gz ALBDAVFUAKKPFU-BJMVGYQFSA-N 0 0 162.148 1.072 10 30 ADEERN N#Cc1nn(C2CCCCC2)cc1N 575601661 352865011 /nfs/dbraw/zinc/86/50/11/352865011.db2.gz BAHZQJXWDIIZDQ-UHFFFAOYSA-N 0 0 190.250 1.842 10 30 ADEERN C=C=CC(=O)c1cccc(Cl)n1 575601916 352865425 /nfs/dbraw/zinc/86/54/25/352865425.db2.gz ROBSQMZALQCNRO-UHFFFAOYSA-N 0 0 179.606 1.941 10 30 ADEERN O=C[C@@H]1CO[C@H]2CCCC[C@@H]12 575602095 352865467 /nfs/dbraw/zinc/86/54/67/352865467.db2.gz KLBREKZOPMAWCK-VGMNWLOBSA-N 0 0 154.209 1.391 10 30 ADEERN N#Cc1ccn(C(F)(F)F)n1 575602032 352865531 /nfs/dbraw/zinc/86/55/31/352865531.db2.gz ULTQQVSYLNVYFB-UHFFFAOYSA-N 0 0 161.086 1.231 10 30 ADEERN C=C=CC(=O)c1cnccc1Cl 575601898 352865563 /nfs/dbraw/zinc/86/55/63/352865563.db2.gz QVUXGWMGIZEOOC-UHFFFAOYSA-N 0 0 179.606 1.941 10 30 ADEERN O=C[C@@H]1CO[C@@H]2CCCC[C@@H]12 575602093 352865714 /nfs/dbraw/zinc/86/57/14/352865714.db2.gz KLBREKZOPMAWCK-HRDYMLBCSA-N 0 0 154.209 1.391 10 30 ADEERN CC1CC(Cn2ccc(C#N)n2)C1 575602142 352865737 /nfs/dbraw/zinc/86/57/37/352865737.db2.gz JMTGBXFNPBFURG-UHFFFAOYSA-N 0 0 175.235 1.801 10 30 ADEERN C#Cc1ccc2c(c1)C(C)(C)C(=O)N2C 575602409 352865976 /nfs/dbraw/zinc/86/59/76/352865976.db2.gz JPQWVTDBALIMJB-UHFFFAOYSA-N 0 0 199.253 1.922 10 30 ADEERN CC1CC(Cn2cc(N)c(C#N)n2)C1 575602539 352866035 /nfs/dbraw/zinc/86/60/35/352866035.db2.gz STQSVZNQDWECHX-UHFFFAOYSA-N 0 0 190.250 1.383 10 30 ADEERN COCc1cc(/C=N\O)ccc1OC 575602652 352866077 /nfs/dbraw/zinc/86/60/77/352866077.db2.gz SACRPHDUHFSLII-WDZFZDKYSA-N 0 0 195.218 1.650 10 30 ADEERN COCc1cc(/C=N\O)ccc1O 575602313 352866089 /nfs/dbraw/zinc/86/60/89/352866089.db2.gz MEOMTJDUWXSLTI-YHYXMXQVSA-N 0 0 181.191 1.347 10 30 ADEERN Cc1nn(CC(F)(F)F)cc1C#N 575602525 352866177 /nfs/dbraw/zinc/86/61/77/352866177.db2.gz RPXNUTFKGZLLJV-UHFFFAOYSA-N 0 0 189.140 1.626 10 30 ADEERN N#Cc1cc(Cl)c([O-])c(C[NH3+])c1 575602358 352866247 /nfs/dbraw/zinc/86/62/47/352866247.db2.gz MWQZKOMWBODICA-UHFFFAOYSA-N 0 0 182.610 1.376 10 30 ADEERN C=C=CC(=O)c1cccnc1Cl 575602289 352866341 /nfs/dbraw/zinc/86/63/41/352866341.db2.gz XDGFLKCWZPRKEB-UHFFFAOYSA-N 0 0 179.606 1.941 10 30 ADEERN N#Cc1ccn(CC2CCC2)n1 575602434 352866379 /nfs/dbraw/zinc/86/63/79/352866379.db2.gz PDQNEQHDKCPCKD-UHFFFAOYSA-N 0 0 161.208 1.555 10 30 ADEERN Cc1cc(C#N)nn1CC1CCC1 575602466 352866437 /nfs/dbraw/zinc/86/64/37/352866437.db2.gz PUBUVMUVDHNJNH-UHFFFAOYSA-N 0 0 175.235 1.863 10 30 ADEERN N#Cc1nnc(-c2cccnc2)s1 575602482 352866448 /nfs/dbraw/zinc/86/64/48/352866448.db2.gz LBXUJBNUQDCVDA-UHFFFAOYSA-N 0 0 188.215 1.472 10 30 ADEERN C#Cc1ccc2c(c1)C(C)(C)C(=O)N2 575602242 352866483 /nfs/dbraw/zinc/86/64/83/352866483.db2.gz JEQLJFNRAHTTIH-UHFFFAOYSA-N 0 0 185.226 1.898 10 30 ADEERN O=C[C@H]1C[C@H]1c1ccc2c(c1)OCO2 575603046 352866760 /nfs/dbraw/zinc/86/67/60/352866760.db2.gz ZGVXYXDTXUHCMS-BDAKNGLRSA-N 0 0 190.198 1.718 10 30 ADEERN O=C[C@@H]1C[C@H]1c1ccc2c(c1)OCO2 575603049 352866815 /nfs/dbraw/zinc/86/68/15/352866815.db2.gz ZGVXYXDTXUHCMS-IUCAKERBSA-N 0 0 190.198 1.718 10 30 ADEERN O=C[C@H]1C[C@@H]1c1ccc2c(c1)OCO2 575603050 352866911 /nfs/dbraw/zinc/86/69/11/352866911.db2.gz ZGVXYXDTXUHCMS-RKDXNWHRSA-N 0 0 190.198 1.718 10 30 ADEERN N#C[C@@H]1CO[C@@H]2CCCC[C@@H]12 575602775 352867038 /nfs/dbraw/zinc/86/70/38/352867038.db2.gz 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352888170 /nfs/dbraw/zinc/88/81/70/352888170.db2.gz KDMRBFNAXHCXML-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(O)c(F)c(CC#N)c1 575696147 352888274 /nfs/dbraw/zinc/88/82/74/352888274.db2.gz JVDYQJSDHSOMCA-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(O)cc(F)c1CC#N 575697225 352888900 /nfs/dbraw/zinc/88/89/00/352888900.db2.gz QTGYDAHDABXYGW-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1c(O)cc(F)cc1CC#N 575697216 352888919 /nfs/dbraw/zinc/88/89/19/352888919.db2.gz QOVUSVLWEIUNAR-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(F)cc(CC#N)c1O 575697249 352888963 /nfs/dbraw/zinc/88/89/63/352888963.db2.gz RZPVAVCWFLVEPY-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(F)c(O)cc1CC#N 575697219 352888973 /nfs/dbraw/zinc/88/89/73/352888973.db2.gz QRHYGFLQFZENKL-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(F)cc(O)c1CC#N 575697636 352889411 /nfs/dbraw/zinc/88/94/11/352889411.db2.gz ZBMMZIVQVZADMS-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(O)c(CC#N)cc1F 575697624 352889458 /nfs/dbraw/zinc/88/94/58/352889458.db2.gz YQMYWUGZPORAHU-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(F)c(CC#N)cc1O 575697622 352889536 /nfs/dbraw/zinc/88/95/36/352889536.db2.gz YQEDLPHNEHRCQN-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(CC#N)c(O)cc1F 575697638 352889591 /nfs/dbraw/zinc/88/95/91/352889591.db2.gz ZDKLLDRYYHAGRN-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN CCOc1cc(O)c(CC#N)c(F)c1 575697609 352889721 /nfs/dbraw/zinc/88/97/21/352889721.db2.gz XXTUXGISKQOSBF-UHFFFAOYSA-N 0 0 195.193 1.996 10 30 ADEERN COc1cc(O)c(F)cc1CC#N 575704710 352891105 /nfs/dbraw/zinc/89/11/05/352891105.db2.gz BLCJPKDUYDNCPU-UHFFFAOYSA-N 0 0 181.166 1.606 10 30 ADEERN COc1c(O)cc(F)cc1CC#N 575706340 352891757 /nfs/dbraw/zinc/89/17/57/352891757.db2.gz UVOOJBDHOPVUKO-UHFFFAOYSA-N 0 0 181.166 1.606 10 30 ADEERN COc1cc(CC#N)c(Cl)cc1N 575715461 352893379 /nfs/dbraw/zinc/89/33/79/352893379.db2.gz GOLCUTXAFZBSMY-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1ccc(N)c(CC#N)c1Cl 575715460 352893425 /nfs/dbraw/zinc/89/34/25/352893425.db2.gz GOJPLKZGEZDMQB-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1c(Cl)cc(N)cc1CC#N 575715586 352893351 /nfs/dbraw/zinc/89/33/51/352893351.db2.gz KPFNKRCDVSGGKP-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1c(Cl)ccc(N)c1CC#N 575715585 352893373 /nfs/dbraw/zinc/89/33/73/352893373.db2.gz KNQIKHDCPGPWNQ-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1cc(N)c(Cl)cc1O 575715609 352893440 /nfs/dbraw/zinc/89/34/40/352893440.db2.gz LKJAACABAJUOPH-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1c(N)ccc(O)c1Cl 575715535 352893508 /nfs/dbraw/zinc/89/35/08/352893508.db2.gz JDDUUTJPAYLZFN-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(O)cc(Cl)c1N 575715593 352893523 /nfs/dbraw/zinc/89/35/23/352893523.db2.gz LASRRSXXAFCYER-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1ccc(O)c(N)c1Cl 575715467 352893539 /nfs/dbraw/zinc/89/35/39/352893539.db2.gz GUNZYAGLCWMNHA-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(O)c(N)c(Cl)c1 575715457 352893542 /nfs/dbraw/zinc/89/35/42/352893542.db2.gz FYVCVMNNSFDUFS-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(Cl)c(O)cc1N 575715392 352893574 /nfs/dbraw/zinc/89/35/74/352893574.db2.gz ASYRINPPKUDQQB-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(Cl)cc(N)c1O 575715411 352893592 /nfs/dbraw/zinc/89/35/92/352893592.db2.gz BXFMPYLRUUPZHZ-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(N)cc(Cl)c1O 575715600 352893598 /nfs/dbraw/zinc/89/35/98/352893598.db2.gz LECLPPATOHPOPR-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1c(N)ccc(Cl)c1O 575715481 352893602 /nfs/dbraw/zinc/89/36/02/352893602.db2.gz HOTGOIKMKKYULK-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1c(CC#N)ccc(Cl)c1N 575715482 352893613 /nfs/dbraw/zinc/89/36/13/352893613.db2.gz HQFOLYIAEPHTIN-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1cc(CC#N)cc(Cl)c1N 575715607 352893617 /nfs/dbraw/zinc/89/36/17/352893617.db2.gz LJILEDXDZHAHQL-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1c(Cl)ccc(O)c1N 575715469 352893624 /nfs/dbraw/zinc/89/36/24/352893624.db2.gz GVRWEKYMUGRSNI-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(N)cc(O)c1Cl 575715550 352893625 /nfs/dbraw/zinc/89/36/25/352893625.db2.gz JWWHDDDQYPCSHS-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1c(O)cc(N)cc1Cl 575715608 352893654 /nfs/dbraw/zinc/89/36/54/352893654.db2.gz LJPCHBVIQNXVBE-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1c(N)cc(Cl)cc1O 575715530 352893657 /nfs/dbraw/zinc/89/36/57/352893657.db2.gz IURRHHADQCVLQZ-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1ccc(Cl)c(N)c1CC#N 575715539 352893665 /nfs/dbraw/zinc/89/36/65/352893665.db2.gz JJBKZBVQHIMIKG-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1c(N)cc(O)cc1Cl 575715558 352893670 /nfs/dbraw/zinc/89/36/70/352893670.db2.gz KBJHBHSCYHOJRF-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1ccc(N)c(O)c1Cl 575715545 352893681 /nfs/dbraw/zinc/89/36/81/352893681.db2.gz JRDFNEAAAFMDDP-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1c(N)ccc(CC#N)c1Cl 575715914 352894160 /nfs/dbraw/zinc/89/41/60/352894160.db2.gz YVTOWNMIOIQNHY-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1cc(N)cc(CC#N)c1Cl 575715820 352894074 /nfs/dbraw/zinc/89/40/74/352894074.db2.gz SPFCUMKOUXJFSE-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1cc(N)c(CC#N)cc1Cl 575715909 352894093 /nfs/dbraw/zinc/89/40/93/352894093.db2.gz YJPVGZALZCZCNH-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1c(N)cc(CC#N)cc1Cl 575715797 352894099 /nfs/dbraw/zinc/89/40/99/352894099.db2.gz RGBZOQLQLQKSKN-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1cc(Cl)cc(N)c1CC#N 575715828 352894108 /nfs/dbraw/zinc/89/41/08/352894108.db2.gz TURTZXCTRPTWOB-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1c(CC#N)ccc(N)c1Cl 575715771 352894118 /nfs/dbraw/zinc/89/41/18/352894118.db2.gz QNLRDTNKZGIMKW-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1c(Cl)ccc(CC#N)c1N 575715718 352894169 /nfs/dbraw/zinc/89/41/69/352894169.db2.gz ORRUFBBOWMSKBD-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1cc(Cl)cc(O)c1N 575715860 352894176 /nfs/dbraw/zinc/89/41/76/352894176.db2.gz VOBOKROIMLWINX-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(N)c(O)c(Cl)c1 575715851 352894179 /nfs/dbraw/zinc/89/41/79/352894179.db2.gz UVUPVHHHYKFCPG-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(N)c(O)cc1Cl 575715919 352894205 /nfs/dbraw/zinc/89/42/05/352894205.db2.gz ZAGFIEAHRAUCQB-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1ccc(CC#N)c(Cl)c1N 575715818 352894229 /nfs/dbraw/zinc/89/42/29/352894229.db2.gz SNJFVUMDTQKOMK-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1ccc(Cl)c(N)c1O 575715798 352894239 /nfs/dbraw/zinc/89/42/39/352894239.db2.gz RHKLPSYBNOWDPO-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1cc(CC#N)cc(N)c1Cl 575715859 352894244 /nfs/dbraw/zinc/89/42/44/352894244.db2.gz VLIWVFRMGWJESH-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1c(N)ccc(Cl)c1CC#N 575715701 352894254 /nfs/dbraw/zinc/89/42/54/352894254.db2.gz NUQVHJYNGZWIDB-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1ccc(CC#N)c(N)c1Cl 575715876 352894267 /nfs/dbraw/zinc/89/42/67/352894267.db2.gz WPPUGFADDUKQIP-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1cc(O)c(N)cc1Cl 575715905 352894289 /nfs/dbraw/zinc/89/42/89/352894289.db2.gz YFQASIHQJBJXCC-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(O)cc(N)c1Cl 575715864 352894298 /nfs/dbraw/zinc/89/42/98/352894298.db2.gz VQXYTOCWTXOJAR-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1ccc(O)c(Cl)c1N 575715757 352894317 /nfs/dbraw/zinc/89/43/17/352894317.db2.gz PYQGEZMJWNEKHT-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1c(O)ccc(N)c1Cl 575715684 352894331 /nfs/dbraw/zinc/89/43/31/352894331.db2.gz MXVWHFSERXDMFA-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1cc(N)c(Cl)cc1CC#N 575715871 352894334 /nfs/dbraw/zinc/89/43/34/352894334.db2.gz WDGZZXCRXFDRBE-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1ccc(Cl)c(CC#N)c1N 575715712 352894338 /nfs/dbraw/zinc/89/43/38/352894338.db2.gz OFUGFEMKRMFOEA-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1ccc(N)c(Cl)c1CC#N 575715917 352894363 /nfs/dbraw/zinc/89/43/63/352894363.db2.gz YYDIDESVZNZZHV-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1c(N)cc(Cl)cc1CC#N 575715895 352894369 /nfs/dbraw/zinc/89/43/69/352894369.db2.gz XPRASTSDZSZYPA-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1cc(N)c(Cl)c(O)c1 575715911 352894371 /nfs/dbraw/zinc/89/43/71/352894371.db2.gz YPUMDJNEOVUDAV-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1cc(Cl)c(N)cc1O 575715930 352894378 /nfs/dbraw/zinc/89/43/78/352894378.db2.gz ZPBXRTAIFRTNLC-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1c(Cl)ccc(N)c1O 575715617 352894389 /nfs/dbraw/zinc/89/43/89/352894389.db2.gz LQYWJOZATRLNNM-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1cc(Cl)c(CC#N)cc1N 575715751 352894392 /nfs/dbraw/zinc/89/43/92/352894392.db2.gz PRXPBYKPGGFPQM-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1ccc(Cl)c(O)c1N 575715766 352894394 /nfs/dbraw/zinc/89/43/94/352894394.db2.gz QLDOLRRTORTIOW-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1cc(Cl)c(N)cc1CC#N 575715641 352894410 /nfs/dbraw/zinc/89/44/10/352894410.db2.gz MQWJSMKYXJKZNG-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1ccc(N)c(Cl)c1O 575715695 352894419 /nfs/dbraw/zinc/89/44/19/352894419.db2.gz NMWQAMDXKPLUSZ-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN COc1cc(Cl)c(N)c(CC#N)c1 575715854 352894434 /nfs/dbraw/zinc/89/44/34/352894434.db2.gz VCSMBVLIVVDEPQ-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1cc(N)cc(Cl)c1CC#N 575715834 352894436 /nfs/dbraw/zinc/89/44/36/352894436.db2.gz TZSGBTUOLXTKFE-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1cc(N)c(Cl)c(CC#N)c1 575715867 352894443 /nfs/dbraw/zinc/89/44/43/352894443.db2.gz WCJVROMTKNHVIZ-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN COc1cc(N)c(CC#N)c(Cl)c1 575715838 352894446 /nfs/dbraw/zinc/89/44/46/352894446.db2.gz UETJBESHRJNYNW-UHFFFAOYSA-N 0 0 196.637 1.997 10 30 ADEERN N#CCc1cc(O)c(Cl)cc1N 575715880 352894449 /nfs/dbraw/zinc/89/44/49/352894449.db2.gz WRWOTACEHHSIEC-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1c(O)ccc(Cl)c1N 575715708 352894454 /nfs/dbraw/zinc/89/44/54/352894454.db2.gz NZAMBOGXZNMQAV-UHFFFAOYSA-N 0 0 182.610 1.694 10 30 ADEERN N#CCc1c(F)ccc(F)c1N 575716371 352894610 /nfs/dbraw/zinc/89/46/10/352894610.db2.gz ACDYHJHGVRCIDK-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN CCOc1ccc(N)c(F)c1CC#N 575716387 352894618 /nfs/dbraw/zinc/89/46/18/352894618.db2.gz AFEJXOLDRXSHBY-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN COc1c(C)cc(CC#N)cc1N 575716187 352894635 /nfs/dbraw/zinc/89/46/35/352894635.db2.gz BRVXXCYZJIKZIN-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCOc1cc(N)c(F)cc1CC#N 575716463 352894644 /nfs/dbraw/zinc/89/46/44/352894644.db2.gz BJODJVICXGFMQQ-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN COc1c(F)cc(N)cc1CC#N 575718312 352897622 /nfs/dbraw/zinc/89/76/22/352897622.db2.gz ILOQDRZVEUTHII-UHFFFAOYSA-N 0 0 180.182 1.483 10 30 ADEERN COc1cc(C)c(N)cc1CC#N 575716302 352894677 /nfs/dbraw/zinc/89/46/77/352894677.db2.gz CPKZORLLCKSGGT-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCOc1cc(F)c(N)c(CC#N)c1 575716434 352894696 /nfs/dbraw/zinc/89/46/96/352894696.db2.gz ATRKHUPDTZFBGE-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN COc1cc(CC#N)cc(N)c1C 575716622 352894717 /nfs/dbraw/zinc/89/47/17/352894717.db2.gz HWPLLGDTBQTSNJ-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN Cc1c(N)cc([N+](=O)[O-])cc1CC#N 575716573 352894729 /nfs/dbraw/zinc/89/47/29/352894729.db2.gz HHGZPNDCUCCCNS-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN COc1ccc(CC#N)c(N)c1C 575716549 352894764 /nfs/dbraw/zinc/89/47/64/352894764.db2.gz GVCQITYXFPJYTQ-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCOc1cc(O)c(N)cc1CC#N 575716544 352894781 /nfs/dbraw/zinc/89/47/81/352894781.db2.gz FLHACHTWBXJFBQ-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN Cc1ccc([N+](=O)[O-])c(N)c1CC#N 575716438 352894784 /nfs/dbraw/zinc/89/47/84/352894784.db2.gz GKMYJOYAIIMJHX-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN CCOc1c(F)cc(N)cc1CC#N 575716536 352894791 /nfs/dbraw/zinc/89/47/91/352894791.db2.gz FHBIOMXPGWZTQJ-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN COc1ccc(C)c(CC#N)c1N 575716219 352894794 /nfs/dbraw/zinc/89/47/94/352894794.db2.gz BXOOUMUCWQWPGW-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCOc1cc(O)c(CC#N)cc1N 575716491 352894800 /nfs/dbraw/zinc/89/48/00/352894800.db2.gz CSKAHSHFMCSXFS-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN COc1c(CC#N)ccc(N)c1C 575716153 352894803 /nfs/dbraw/zinc/89/48/03/352894803.db2.gz AVVYEQIWLODJGQ-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN Cc1cc(N)c(CC#N)cc1C 575716523 352894812 /nfs/dbraw/zinc/89/48/12/352894812.db2.gz DYNMUKCYVJLVTG-UHFFFAOYSA-N 0 0 160.220 1.952 10 30 ADEERN COc1cc(N)c(C)cc1CC#N 575716444 352894815 /nfs/dbraw/zinc/89/48/15/352894815.db2.gz GPNAEBLCINACDG-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCOc1ccc(F)c(N)c1CC#N 575716472 352894833 /nfs/dbraw/zinc/89/48/33/352894833.db2.gz BSUIQPPBVBKRGW-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN CCOc1c(N)ccc(O)c1CC#N 575716389 352894837 /nfs/dbraw/zinc/89/48/37/352894837.db2.gz AFQBNPPMALVDKC-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN COc1cc(CC#N)cc(C)c1N 575716611 352894848 /nfs/dbraw/zinc/89/48/48/352894848.db2.gz HSTLGTYXPJAHHF-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN Cc1cc(CC#N)c(N)cc1[N+](=O)[O-] 575716556 352894864 /nfs/dbraw/zinc/89/48/64/352894864.db2.gz GZHYGSRATGZYJM-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN COc1cc(C)c(N)c(CC#N)c1 575716176 352894872 /nfs/dbraw/zinc/89/48/72/352894872.db2.gz BNOFEERCUYQHOX-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN COc1cc(C)c(CC#N)c(N)c1 575716452 352894907 /nfs/dbraw/zinc/89/49/07/352894907.db2.gz GSRKGPDLTFMODL-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCOc1cc(CC#N)c(F)cc1N 575716490 352894916 /nfs/dbraw/zinc/89/49/16/352894916.db2.gz CRYQWCGFCIJEJI-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN Cc1c([N+](=O)[O-])ccc(CC#N)c1N 575716158 352894924 /nfs/dbraw/zinc/89/49/24/352894924.db2.gz BJLILMRKJROAPJ-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN CCOc1c(N)ccc(F)c1CC#N 575716415 352894927 /nfs/dbraw/zinc/89/49/27/352894927.db2.gz ANEHOAHZJWRQBV-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN CCOc1c(O)ccc(N)c1CC#N 575716860 352895281 /nfs/dbraw/zinc/89/52/81/352895281.db2.gz HAVNXZYTTKIJTG-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN COc1cc(CC#N)cc(N)c1OC 575716931 352895292 /nfs/dbraw/zinc/89/52/92/352895292.db2.gz JCHQGRSFCKUVCY-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN CCc1cc(O)c(N)c(CC#N)c1 575717016 352895307 /nfs/dbraw/zinc/89/53/07/352895307.db2.gz AQBQOHVGTCMNDG-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN COc1ccc(C)c(N)c1CC#N 575716756 352895311 /nfs/dbraw/zinc/89/53/11/352895311.db2.gz LWSBRRYDMKJVKG-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN Cc1cc(N)cc(CC#N)c1C 575716840 352895347 /nfs/dbraw/zinc/89/53/47/352895347.db2.gz GPOWXQUYFPRNAW-UHFFFAOYSA-N 0 0 160.220 1.952 10 30 ADEERN CCOc1cc(F)c(CC#N)cc1N 575716863 352895350 /nfs/dbraw/zinc/89/53/50/352895350.db2.gz HDBCUZGAESGXSB-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN CCOc1ccc(O)c(CC#N)c1N 575716944 352895355 /nfs/dbraw/zinc/89/53/55/352895355.db2.gz JJORMFRTUXLUAI-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN COc1c(C)ccc(CC#N)c1N 575716770 352895363 /nfs/dbraw/zinc/89/53/63/352895363.db2.gz MLINZFOMEPWKPU-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN COc1c(N)ccc(CC#N)c1OC 575716959 352895374 /nfs/dbraw/zinc/89/53/74/352895374.db2.gz JUDURWLEVYVURM-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN Cc1ccc(N)c(C)c1CC#N 575716979 352895379 /nfs/dbraw/zinc/89/53/79/352895379.db2.gz KMZPEBWSQIXVRB-UHFFFAOYSA-N 0 0 160.220 1.952 10 30 ADEERN Cc1ccc(CC#N)c(N)c1[N+](=O)[O-] 575716768 352895394 /nfs/dbraw/zinc/89/53/94/352895394.db2.gz MKYQDLQCKPVSNU-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN COc1cc(C)cc(N)c1CC#N 575717068 352895398 /nfs/dbraw/zinc/89/53/98/352895398.db2.gz QECNEGSHKLCARR-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN Cc1c(N)ccc([N+](=O)[O-])c1CC#N 575717070 352895402 /nfs/dbraw/zinc/89/54/02/352895402.db2.gz QEPCEJDDVMMIIC-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN COc1ccc(N)c(C)c1CC#N 575717052 352895407 /nfs/dbraw/zinc/89/54/07/352895407.db2.gz PQKPKMOENMPJOI-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCOc1ccc(O)c(N)c1CC#N 575716913 352895412 /nfs/dbraw/zinc/89/54/12/352895412.db2.gz IINBTQNPUWHSLB-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN CCc1ccc(O)c(N)c1CC#N 575717065 352895435 /nfs/dbraw/zinc/89/54/35/352895435.db2.gz AXJLXRWVNZMSGP-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN CCOc1cc(CC#N)c(O)cc1N 575716984 352895453 /nfs/dbraw/zinc/89/54/53/352895453.db2.gz KRJVBZLQILJDAC-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN COc1ccc(CC#N)c(C)c1N 575716647 352895464 /nfs/dbraw/zinc/89/54/64/352895464.db2.gz ISLURBBAJWQKGA-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCc1c(N)cc(O)cc1CC#N 575717180 352895472 /nfs/dbraw/zinc/89/54/72/352895472.db2.gz CLWSKBORXKWVED-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN COc1cc(C)cc(CC#N)c1N 575716774 352895478 /nfs/dbraw/zinc/89/54/78/352895478.db2.gz MQYHOWNZVSOXAO-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN Cc1cc(C)c(CC#N)cc1N 575717254 352895489 /nfs/dbraw/zinc/89/54/89/352895489.db2.gz LMNSTKHNZHYUNK-UHFFFAOYSA-N 0 0 160.220 1.952 10 30 ADEERN COc1c(N)ccc(C)c1CC#N 575717139 352895498 /nfs/dbraw/zinc/89/54/98/352895498.db2.gz RRBKEKAGPUUAEA-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN COc1cc(CC#N)c(N)c(OC)c1 575717257 352895502 /nfs/dbraw/zinc/89/55/02/352895502.db2.gz LNMZGQXQLSGENH-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN COc1c(C)cc(N)cc1CC#N 575716790 352895510 /nfs/dbraw/zinc/89/55/10/352895510.db2.gz MVKARCFNWVKIMY-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCc1cc(N)c(CC#N)c(O)c1 575717225 352895519 /nfs/dbraw/zinc/89/55/19/352895519.db2.gz DGJVWVPHLQSLRP-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN COc1c(C)ccc(N)c1CC#N 575717084 352895582 /nfs/dbraw/zinc/89/55/82/352895582.db2.gz QJMTXBXMAZUGRP-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCOc1c(N)cc(O)cc1CC#N 575716963 352895564 /nfs/dbraw/zinc/89/55/64/352895564.db2.gz JXHWIGANRQOSEM-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN Cc1c(CC#N)ccc([N+](=O)[O-])c1N 575716771 352895569 /nfs/dbraw/zinc/89/55/69/352895569.db2.gz MMEWLNRWCQVCRL-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN Cc1ccc([N+](=O)[O-])c(CC#N)c1N 575717186 352895573 /nfs/dbraw/zinc/89/55/73/352895573.db2.gz SMVFPERRTMLALJ-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN CCc1cc(O)cc(N)c1CC#N 575717193 352895575 /nfs/dbraw/zinc/89/55/75/352895575.db2.gz CTAATTJDGDMBOA-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN CCOc1ccc(N)c(O)c1CC#N 575716902 352895588 /nfs/dbraw/zinc/89/55/88/352895588.db2.gz ICSVYEAYEOVZIY-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN CCOc1cc(N)c(O)cc1CC#N 575716845 352895592 /nfs/dbraw/zinc/89/55/92/352895592.db2.gz GQGSCEKVKCSPIL-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN COc1cc(N)cc(C)c1CC#N 575716710 352895609 /nfs/dbraw/zinc/89/56/09/352895609.db2.gz JXQKPKHWFTVIQP-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN N#CCc1ccc(N)c(F)c1F 575716864 352895626 /nfs/dbraw/zinc/89/56/26/352895626.db2.gz HEDNDGFOGJGZCA-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN CCc1c(O)cc(N)cc1CC#N 575717078 352895629 /nfs/dbraw/zinc/89/56/29/352895629.db2.gz BEYZGIVODFJZEQ-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN N#CCc1ccc(F)c(F)c1N 575716970 352895635 /nfs/dbraw/zinc/89/56/35/352895635.db2.gz KDVBCWCWSVLMBA-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN COc1cc(N)c(CC#N)cc1C 575717384 352896115 /nfs/dbraw/zinc/89/61/15/352896115.db2.gz SYVAYSGETUXPCJ-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN N#CCc1c(N)cc(F)cc1F 575717698 352896116 /nfs/dbraw/zinc/89/61/16/352896116.db2.gz QURZUQWNGLHZLA-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN COc1ccc(N)c(CC#N)c1OC 575717335 352895978 /nfs/dbraw/zinc/89/59/78/352895978.db2.gz NGPQOKNICUGQGD-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN CCOc1cc(O)cc(N)c1CC#N 575717393 352895988 /nfs/dbraw/zinc/89/59/88/352895988.db2.gz QCWTYJBGLZPAFB-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN Cc1cc([N+](=O)[O-])cc(CC#N)c1N 575717511 352895990 /nfs/dbraw/zinc/89/59/90/352895990.db2.gz VRGKSBRMFGRLFI-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN CCOc1cc(N)c(CC#N)cc1O 575717316 352895994 /nfs/dbraw/zinc/89/59/94/352895994.db2.gz MSABQDULQCPDBE-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN N#CCc1cc(N)cc(F)c1F 575717709 352896001 /nfs/dbraw/zinc/89/60/01/352896001.db2.gz QYTSDNCRESLZGI-UHFFFAOYSA-N 0 0 168.146 1.613 10 30 ADEERN COc1cc(N)c(CC#N)c(OC)c1 575717342 352896005 /nfs/dbraw/zinc/89/60/05/352896005.db2.gz NQXUWEDDVOVTBC-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN CCc1cc(OC)c(N)cc1CC#N 575717665 352896017 /nfs/dbraw/zinc/89/60/17/352896017.db2.gz AARCZQIQIOGBQT-UHFFFAOYSA-N 0 0 190.246 1.906 10 30 ADEERN Cc1ccc(C)c(CC#N)c1N 575717374 352896036 /nfs/dbraw/zinc/89/60/36/352896036.db2.gz PQVCHGAWYACEOS-UHFFFAOYSA-N 0 0 160.220 1.952 10 30 ADEERN CCc1c(CC#N)cc(N)cc1OC 575717699 352896046 /nfs/dbraw/zinc/89/60/46/352896046.db2.gz AJNVLEKRXNDDIG-UHFFFAOYSA-N 0 0 190.246 1.906 10 30 ADEERN CCc1ccc(N)c(CC#N)c1O 575717661 352896054 /nfs/dbraw/zinc/89/60/54/352896054.db2.gz KIVWTBJQIWVICU-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN CCc1cc(CC#N)c(OC)cc1N 575717704 352896056 /nfs/dbraw/zinc/89/60/56/352896056.db2.gz AKWFBNPBNXRAIT-UHFFFAOYSA-N 0 0 190.246 1.906 10 30 ADEERN COc1ccc(N)c(OC)c1CC#N 575717274 352896059 /nfs/dbraw/zinc/89/60/59/352896059.db2.gz LRIQGJYYSQEULA-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN Cc1cc([N+](=O)[O-])cc(N)c1CC#N 575717469 352896067 /nfs/dbraw/zinc/89/60/67/352896067.db2.gz UVMAPPUAVOUYRY-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN COc1cc(N)c(OC)c(CC#N)c1 575717318 352896081 /nfs/dbraw/zinc/89/60/81/352896081.db2.gz MSUJOWIVTJZPIV-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN Cc1cc(N)c(CC#N)c([N+](=O)[O-])c1 575717640 352896098 /nfs/dbraw/zinc/89/60/98/352896098.db2.gz XYXIYZWJQNEMDR-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN Cc1cc(N)c(CC#N)cc1F 575717714 352896100 /nfs/dbraw/zinc/89/61/00/352896100.db2.gz AQHHBQKNEBMANR-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN COc1cc(N)cc(CC#N)c1OC 575717328 352896101 /nfs/dbraw/zinc/89/61/01/352896101.db2.gz NAEGFWPHSPYURO-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN CCOc1cc(F)cc(N)c1CC#N 575717307 352896112 /nfs/dbraw/zinc/89/61/12/352896112.db2.gz MMFUIUJRBBHNHM-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN CCOc1cc(CC#N)c(N)cc1O 575717368 352896123 /nfs/dbraw/zinc/89/61/23/352896123.db2.gz PETVJHXJPYRLIU-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN CCOc1ccc(N)c(CC#N)c1F 575717377 352896125 /nfs/dbraw/zinc/89/61/25/352896125.db2.gz PUVXBBWUVCNKSB-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN CCc1cc(CC#N)c(N)cc1O 575717459 352896128 /nfs/dbraw/zinc/89/61/28/352896128.db2.gz HGUIFYGYDLBCPZ-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN COc1c(CC#N)ccc(C)c1N 575717681 352896133 /nfs/dbraw/zinc/89/61/33/352896133.db2.gz YQHOZNODHOAMBK-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN COc1cc(N)cc(CC#N)c1C 575717605 352896135 /nfs/dbraw/zinc/89/61/35/352896135.db2.gz XHAACLCZUWWJCN-UHFFFAOYSA-N 0 0 176.219 1.652 10 30 ADEERN CCc1c(N)ccc(O)c1CC#N 575717614 352896136 /nfs/dbraw/zinc/89/61/36/352896136.db2.gz JLAAEQXSLGXTNB-UHFFFAOYSA-N 0 0 176.219 1.603 10 30 ADEERN COc1cc(N)cc(OC)c1CC#N 575717289 352896143 /nfs/dbraw/zinc/89/61/43/352896143.db2.gz MBHGJTAEIBSJIN-UHFFFAOYSA-N 0 0 192.218 1.352 10 30 ADEERN CCOc1c(N)cc(F)cc1CC#N 575717666 352896148 /nfs/dbraw/zinc/89/61/48/352896148.db2.gz QFQQTJIZTLOYFE-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN CCOc1cc(O)cc(CC#N)c1N 575717380 352896151 /nfs/dbraw/zinc/89/61/51/352896151.db2.gz PWZGMHWVBWGRCT-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN CCOc1cc(N)cc(CC#N)c1O 575717357 352896155 /nfs/dbraw/zinc/89/61/55/352896155.db2.gz OTMCOGXXQIKDMC-UHFFFAOYSA-N 0 0 192.218 1.439 10 30 ADEERN Cc1ccc(N)c(CC#N)c1C 575717353 352896162 /nfs/dbraw/zinc/89/61/62/352896162.db2.gz OFZKVLKNIWUSMG-UHFFFAOYSA-N 0 0 160.220 1.952 10 30 ADEERN CCOc1cc(N)cc(F)c1CC#N 575717723 352896173 /nfs/dbraw/zinc/89/61/73/352896173.db2.gz RUINCZKJUNEZCA-UHFFFAOYSA-N 0 0 194.209 1.873 10 30 ADEERN CCc1ccc(N)c(O)c1CC#N 575717637 352896178 /nfs/dbraw/zinc/89/61/78/352896178.db2.gz JSPKSNYYHHTZRL-UHFFFAOYSA-N 0 0 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1.483 10 30 ADEERN N#CCc1ccc([N+](=O)[O-])c(N)c1F 575718895 352899432 /nfs/dbraw/zinc/89/94/32/352899432.db2.gz JSZLRDQJBSAUOP-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN N#CCc1cc(O)cc(F)c1N 575718959 352899441 /nfs/dbraw/zinc/89/94/41/352899441.db2.gz RXBXNPSBRGVJOZ-UHFFFAOYSA-N 0 0 166.155 1.180 10 30 ADEERN N#CCc1cc(N)cc(O)c1F 575719014 352899451 /nfs/dbraw/zinc/89/94/51/352899451.db2.gz UEUAQGKBMZIQIC-UHFFFAOYSA-N 0 0 166.155 1.180 10 30 ADEERN Cc1ccc(O)c(CC#N)c1N 575719144 352899460 /nfs/dbraw/zinc/89/94/60/352899460.db2.gz MTGPPPRILIHMOA-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#CCc1c(O)cc(N)cc1F 575719068 352899465 /nfs/dbraw/zinc/89/94/65/352899465.db2.gz VITCBXWQNMTQCM-UHFFFAOYSA-N 0 0 166.155 1.180 10 30 ADEERN CCc1c(N)ccc(OC)c1CC#N 575719052 352899482 /nfs/dbraw/zinc/89/94/82/352899482.db2.gz VDEAPKKCMCTMPP-UHFFFAOYSA-N 0 0 190.246 1.906 10 30 ADEERN N#CCc1c(N)cc(F)cc1O 575719036 352899490 /nfs/dbraw/zinc/89/94/90/352899490.db2.gz UUQJJQTWIDACSY-UHFFFAOYSA-N 0 0 166.155 1.180 10 30 ADEERN N#CCc1ccc(O)c(F)c1N 575719137 352899495 /nfs/dbraw/zinc/89/94/95/352899495.db2.gz XEJRWCGPUDZLSL-UHFFFAOYSA-N 0 0 166.155 1.180 10 30 ADEERN COc1c(N)cc(CC#N)cc1O 575718898 352899502 /nfs/dbraw/zinc/89/95/02/352899502.db2.gz JXQPTAUALPSQEZ-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1cc(CC#N)cc(N)c1F 575718888 352899505 /nfs/dbraw/zinc/89/95/05/352899505.db2.gz JNHHTQUSJRRAMK-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN COc1cc(N)c(O)c(CC#N)c1 575718901 352899526 /nfs/dbraw/zinc/89/95/26/352899526.db2.gz KAOPCXGVLAKPGL-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1ccc(CC#N)c(N)c1O 575719152 352899552 /nfs/dbraw/zinc/89/95/52/352899552.db2.gz NEUAKRKOEPJDAM-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN CCc1cc(OC)cc(CC#N)c1N 575719058 352899556 /nfs/dbraw/zinc/89/95/56/352899556.db2.gz VEZRBUZKCBVIGF-UHFFFAOYSA-N 0 0 190.246 1.906 10 30 ADEERN COc1c(N)ccc(F)c1CC#N 575719134 352899567 /nfs/dbraw/zinc/89/95/67/352899567.db2.gz XBZZUDWFZZHUOG-UHFFFAOYSA-N 0 0 180.182 1.483 10 30 ADEERN Cc1cc(O)c(N)cc1CC#N 575719132 352899570 /nfs/dbraw/zinc/89/95/70/352899570.db2.gz MPFYKBXAQMCYCT-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#CCc1ccc([N+](=O)[O-])c(F)c1N 575719151 352899574 /nfs/dbraw/zinc/89/95/74/352899574.db2.gz NEMPZEXFWLFNQM-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN Cc1ccc(F)c(CC#N)c1N 575718993 352899582 /nfs/dbraw/zinc/89/95/82/352899582.db2.gz SQKZRYJABNRLOC-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN N#CCc1cc(N)c(F)cc1[N+](=O)[O-] 575719486 352899881 /nfs/dbraw/zinc/89/98/81/352899881.db2.gz TZSVFCBEKNCSBM-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN Cc1cc(O)cc(N)c1CC#N 575719217 352899897 /nfs/dbraw/zinc/89/98/97/352899897.db2.gz PZQGDJXXMXIHND-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN COc1ccc(N)c(CC#N)c1O 575719293 352899902 /nfs/dbraw/zinc/89/99/02/352899902.db2.gz RRMGLMVTXFMOSQ-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1cc(F)c(CC#N)cc1N 575719177 352899928 /nfs/dbraw/zinc/89/99/28/352899928.db2.gz OEBOABDXKGWQMJ-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN Cc1c(O)ccc(N)c1CC#N 575719237 352899942 /nfs/dbraw/zinc/89/99/42/352899942.db2.gz QMFSHRIKQRNSIR-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN Cc1cc(N)c(CC#N)c(O)c1 575719250 352899956 /nfs/dbraw/zinc/89/99/56/352899956.db2.gz QRTLWAXILGOJME-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN Cc1cc(N)c(F)c(CC#N)c1 575719283 352899978 /nfs/dbraw/zinc/89/99/78/352899978.db2.gz ZXATUXVPKNAWGW-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN COc1ccc(F)c(CC#N)c1N 575719256 352899982 /nfs/dbraw/zinc/89/99/82/352899982.db2.gz YSJUFHQVBOEIRG-UHFFFAOYSA-N 0 0 180.182 1.483 10 30 ADEERN N#CCc1cc([N+](=O)[O-])cc(F)c1N 575719444 352899989 /nfs/dbraw/zinc/89/99/89/352899989.db2.gz SBBZOVOAHSGZBZ-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN Cc1cc(CC#N)c(N)cc1O 575719296 352900006 /nfs/dbraw/zinc/90/00/06/352900006.db2.gz RTVOUTADYVYREK-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN Cc1c(O)ccc(CC#N)c1N 575719178 352900008 /nfs/dbraw/zinc/90/00/08/352900008.db2.gz OFZDIPMIRZRSEA-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN Cc1cc(N)c([N+](=O)[O-])cc1CC#N 575719342 352900024 /nfs/dbraw/zinc/90/00/24/352900024.db2.gz BDAZCAXTHHVGRN-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN Cc1cc(O)cc(CC#N)c1N 575719277 352900030 /nfs/dbraw/zinc/90/00/30/352900030.db2.gz RGHAVPRLAOXSBK-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN COc1cc(N)c(O)cc1CC#N 575719172 352900044 /nfs/dbraw/zinc/90/00/44/352900044.db2.gz OBIZYUNUNNTRFG-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1ccc(N)c(CC#N)c1O 575719189 352900049 /nfs/dbraw/zinc/90/00/49/352900049.db2.gz ORQDGSFXTOVAMH-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN Cc1cc(CC#N)cc(F)c1N 575719220 352900057 /nfs/dbraw/zinc/90/00/57/352900057.db2.gz QAKVTQVNYICUHJ-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN COc1c(N)cc(F)cc1CC#N 575719287 352900061 /nfs/dbraw/zinc/90/00/61/352900061.db2.gz ZXYORQBOAWWAOX-UHFFFAOYSA-N 0 0 180.182 1.483 10 30 ADEERN COc1cc(N)cc(O)c1CC#N 575719264 352900064 /nfs/dbraw/zinc/90/00/64/352900064.db2.gz RDWOKAJQPZEERN-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1c(N)cc(O)cc1CC#N 575719236 352900068 /nfs/dbraw/zinc/90/00/68/352900068.db2.gz QKKYMMXVFXLOBZ-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#CCc1cc(O)cc(N)c1F 575719223 352900071 /nfs/dbraw/zinc/90/00/71/352900071.db2.gz XVSAEVULQATSAY-UHFFFAOYSA-N 0 0 166.155 1.180 10 30 ADEERN COc1c(O)ccc(N)c1CC#N 575719239 352900076 /nfs/dbraw/zinc/90/00/76/352900076.db2.gz QMLOFENZWKBDFI-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1cc([N+](=O)[O-])c(CC#N)cc1N 575719465 352900082 /nfs/dbraw/zinc/90/00/82/352900082.db2.gz CYUYVCIPOIUGLS-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN Cc1c(N)ccc(O)c1CC#N 575719291 352900098 /nfs/dbraw/zinc/90/00/98/352900098.db2.gz RRLDOJCFVMWLOW-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN COc1c(N)cc(O)cc1CC#N 575719478 352900102 /nfs/dbraw/zinc/90/01/02/352900102.db2.gz TVOSGGWVIFMVAC-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN N#CCc1ccc(N)c(F)c1[N+](=O)[O-] 575719179 352900112 /nfs/dbraw/zinc/90/01/12/352900112.db2.gz OGRMUXGTTCZJDU-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN N#CCc1cc(O)c(N)cc1F 575719255 352900128 /nfs/dbraw/zinc/90/01/28/352900128.db2.gz YRCPLVMGKVIECQ-UHFFFAOYSA-N 0 0 166.155 1.180 10 30 ADEERN COc1cc(N)c(F)c(CC#N)c1 575719282 352900141 /nfs/dbraw/zinc/90/01/41/352900141.db2.gz ZVGUYZUPBZQPBQ-UHFFFAOYSA-N 0 0 180.182 1.483 10 30 ADEERN Cc1c(F)cc(N)cc1CC#N 575719489 352900150 /nfs/dbraw/zinc/90/01/50/352900150.db2.gz UBONYQQDTRYITK-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN COc1cc(CC#N)c(O)cc1N 575719289 352900157 /nfs/dbraw/zinc/90/01/57/352900157.db2.gz RRARZXBPBRXEOC-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1cc(CC#N)c(O)cc1N 575719500 352900159 /nfs/dbraw/zinc/90/01/59/352900159.db2.gz ULYQZJACHYJWDX-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#CCc1cc(N)c([N+](=O)[O-])c(F)c1 575719191 352900166 /nfs/dbraw/zinc/90/01/66/352900166.db2.gz OWCPMJDSIGYTGV-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN Cc1c(N)ccc(CC#N)c1O 575719210 352900167 /nfs/dbraw/zinc/90/01/67/352900167.db2.gz PVNRHTADQLPXIH-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#CCc1c(F)cc(N)cc1[N+](=O)[O-] 575719278 352900171 /nfs/dbraw/zinc/90/01/71/352900171.db2.gz RJXMMJNAQUCVIS-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN COc1ccc(O)c(N)c1CC#N 575719206 352900172 /nfs/dbraw/zinc/90/01/72/352900172.db2.gz PQNZGPLPPUGJEY-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN COc1c(N)ccc(CC#N)c1O 575719492 352900174 /nfs/dbraw/zinc/90/01/74/352900174.db2.gz UHDUAQDJJULCMQ-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN COc1cc(O)cc(N)c1CC#N 575719698 352900390 /nfs/dbraw/zinc/90/03/90/352900390.db2.gz ZTMFSJDJMPIITR-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN N#CCc1cc(N)c(Cl)c(N)c1 575720043 352900407 /nfs/dbraw/zinc/90/04/07/352900407.db2.gz CTRZELAWWFINRT-UHFFFAOYSA-N 0 0 181.626 1.570 10 30 ADEERN Cc1cc(N)c([N+](=O)[O-])c(CC#N)c1 575719858 352900413 /nfs/dbraw/zinc/90/04/13/352900413.db2.gz MVEBXAKEVPMDLV-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#Cc1ccc(Cl)c(N)c1F 575719853 352900424 /nfs/dbraw/zinc/90/04/24/352900424.db2.gz AVWHVXROXKHGJG-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN COc1c(N)ccc(O)c1CC#N 575719651 352900442 /nfs/dbraw/zinc/90/04/42/352900442.db2.gz YOMMCHXSEPDEPN-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1c(CC#N)ccc(O)c1N 575719537 352900447 /nfs/dbraw/zinc/90/04/47/352900447.db2.gz VWGPFZHODAGCSR-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN COc1cc(O)c(N)cc1CC#N 575719569 352900470 /nfs/dbraw/zinc/90/04/70/352900470.db2.gz XAWOETLQGOFQCG-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1cc([N+](=O)[O-])c(N)cc1CC#N 575720139 352900487 /nfs/dbraw/zinc/90/04/87/352900487.db2.gz RLCXJNLSLMIYOW-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#CCc1cc(N)c(F)c([N+](=O)[O-])c1 575719530 352900502 /nfs/dbraw/zinc/90/05/02/352900502.db2.gz VOLFZIKDTTWAHJ-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN N#Cc1c(N)ccc(Cl)c1N 575720075 352900509 /nfs/dbraw/zinc/90/05/09/352900509.db2.gz DSGVPNQBYZNTIN-UHFFFAOYSA-N 0 0 167.599 1.376 10 30 ADEERN Cc1c(N)cc(CC#N)cc1F 575719592 352900530 /nfs/dbraw/zinc/90/05/30/352900530.db2.gz XYILNXQKKWZAOD-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN N#CCc1cc([N+](=O)[O-])c(N)cc1F 575719653 352900547 /nfs/dbraw/zinc/90/05/47/352900547.db2.gz YPCHCRKQDHSDQR-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN COc1c(N)ccc(C#N)c1Cl 575720109 352900556 /nfs/dbraw/zinc/90/05/56/352900556.db2.gz GXRLTKLRIRIBGI-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN N#Cc1c(O)cc(N)cc1Cl 575720088 352900558 /nfs/dbraw/zinc/90/05/58/352900558.db2.gz FNWHDLSHHHEUEA-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN COc1ccc(O)c(CC#N)c1N 575719650 352900569 /nfs/dbraw/zinc/90/05/69/352900569.db2.gz YLYLTSSOJMWDMV-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1c(N)cc(CC#N)cc1O 575719687 352900595 /nfs/dbraw/zinc/90/05/95/352900595.db2.gz ZNKIWIHUMBHFEC-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#CCc1c(N)ccc(F)c1[N+](=O)[O-] 575719570 352900622 /nfs/dbraw/zinc/90/06/22/352900622.db2.gz XBCWGDBLKQXKKF-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN Cc1cc(N)cc([N+](=O)[O-])c1CC#N 575719786 352900632 /nfs/dbraw/zinc/90/06/32/352900632.db2.gz KDSSGNVMUKUERM-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN Cc1c(CC#N)ccc(F)c1N 575719547 352900650 /nfs/dbraw/zinc/90/06/50/352900650.db2.gz WJWLIAIRBLUYRI-UHFFFAOYSA-N 0 0 164.183 1.782 10 30 ADEERN COc1c(N)cc(C#N)cc1Cl 575720080 352900655 /nfs/dbraw/zinc/90/06/55/352900655.db2.gz FANXHOUARTYMAW-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN Cc1cc(N)c(CC#N)cc1O 575719575 352900672 /nfs/dbraw/zinc/90/06/72/352900672.db2.gz XDPKLUKGAUUSSZ-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#CCc1cc(F)c(N)c([N+](=O)[O-])c1 575719589 352900682 /nfs/dbraw/zinc/90/06/82/352900682.db2.gz XXHTWSBVAANFMR-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN Cc1c(O)cc(N)cc1CC#N 575719506 352900685 /nfs/dbraw/zinc/90/06/85/352900685.db2.gz UQCVWZMXFJRSDQ-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#CCc1cc(F)c(N)cc1[N+](=O)[O-] 575719576 352900696 /nfs/dbraw/zinc/90/06/96/352900696.db2.gz XJLUOQGVUCWFHP-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN COc1ccc(N)c(O)c1CC#N 575719502 352900701 /nfs/dbraw/zinc/90/07/01/352900701.db2.gz UNSOKLMEDNMRHI-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1ccc(CC#N)c(O)c1N 575719515 352900705 /nfs/dbraw/zinc/90/07/05/352900705.db2.gz UWZARTTYLZUQRL-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN N#Cc1cc(O)c(Cl)cc1N 575719823 352900714 /nfs/dbraw/zinc/90/07/14/352900714.db2.gz AINXVRYEJDHPOE-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN Cc1ccc(N)c(O)c1CC#N 575719587 352900718 /nfs/dbraw/zinc/90/07/18/352900718.db2.gz XUDRBPOZABFEJP-UHFFFAOYSA-N 0 0 162.192 1.349 10 30 ADEERN COc1ccc(CC#N)c(O)c1N 575719572 352900720 /nfs/dbraw/zinc/90/07/20/352900720.db2.gz XCDPHWRGKZSYOS-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN Cc1cc(CC#N)cc([N+](=O)[O-])c1N 575719715 352900728 /nfs/dbraw/zinc/90/07/28/352900728.db2.gz GMJICJFAILOUOB-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN Cc1c(CC#N)cc(N)cc1[N+](=O)[O-] 575719891 352900747 /nfs/dbraw/zinc/90/07/47/352900747.db2.gz OBKNYCFSXZPJTO-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN COc1c(O)ccc(CC#N)c1N 575719700 352900762 /nfs/dbraw/zinc/90/07/62/352900762.db2.gz ZYZGTDOLPYEFQS-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN COc1cc(CC#N)cc(N)c1O 575719536 352900768 /nfs/dbraw/zinc/90/07/68/352900768.db2.gz VVDUNVUJCWIMJG-UHFFFAOYSA-N 0 0 178.191 1.049 10 30 ADEERN N#Cc1c(N)ccc(F)c1Cl 575719970 352900771 /nfs/dbraw/zinc/90/07/71/352900771.db2.gz BUFOSLPPNMDVSK-UHFFFAOYSA-N 0 0 170.574 1.933 10 30 ADEERN Cc1ccc(N)c(CC#N)c1[N+](=O)[O-] 575719737 352900812 /nfs/dbraw/zinc/90/08/12/352900812.db2.gz HSTDSJJPBSVAIB-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#Cc1c(O)ccc(N)c1Cl 575720041 352900819 /nfs/dbraw/zinc/90/08/19/352900819.db2.gz CTRSTPYEVNZXBK-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN Cc1cc(CC#N)c([N+](=O)[O-])cc1N 575719869 352900826 /nfs/dbraw/zinc/90/08/26/352900826.db2.gz NEGPZOYPRSZTCN-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#CCc1c(N)ccc([N+](=O)[O-])c1F 575719538 352900830 /nfs/dbraw/zinc/90/08/30/352900830.db2.gz VYRRFQAAIAUFQD-UHFFFAOYSA-N 0 0 195.153 1.382 10 30 ADEERN COc1c(N)cc(Cl)cc1C#N 575720676 352901030 /nfs/dbraw/zinc/90/10/30/352901030.db2.gz PBGWHUCIEABFJY-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN COc1cc(N)c(Cl)c(C#N)c1 575720642 352901033 /nfs/dbraw/zinc/90/10/33/352901033.db2.gz NUSYPZLOHPIQHU-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN Cc1c(N)cc(CC#N)cc1[N+](=O)[O-] 575720424 352901038 /nfs/dbraw/zinc/90/10/38/352901038.db2.gz WBXOFAHOFILYEN-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#CCc1ccc(N)c(Cl)c1N 575721038 352901045 /nfs/dbraw/zinc/90/10/45/352901045.db2.gz VUTULWBNJNDKCT-UHFFFAOYSA-N 0 0 181.626 1.570 10 30 ADEERN Cc1cc(CC#N)cc(N)c1[N+](=O)[O-] 575720400 352901052 /nfs/dbraw/zinc/90/10/52/352901052.db2.gz VMQCTXATNSPMCK-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#Cc1cc(Cl)cc(N)c1N 575720239 352901074 /nfs/dbraw/zinc/90/10/74/352901074.db2.gz JDDYMRGAVNHMSY-UHFFFAOYSA-N 0 0 167.599 1.376 10 30 ADEERN N#Cc1c(Cl)ccc(O)c1N 575720767 352901076 /nfs/dbraw/zinc/90/10/76/352901076.db2.gz SCNNEYCEZXTDGA-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#CCc1cc(N)cc(Cl)c1N 575720417 352901088 /nfs/dbraw/zinc/90/10/88/352901088.db2.gz MYILDCZGFCIJRB-UHFFFAOYSA-N 0 0 181.626 1.570 10 30 ADEERN Cc1c([N+](=O)[O-])ccc(N)c1CC#N 575720428 352901095 /nfs/dbraw/zinc/90/10/95/352901095.db2.gz WJMDUXLZFXSZGU-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#Cc1c(N)cc(O)cc1Cl 575720806 352901127 /nfs/dbraw/zinc/90/11/27/352901127.db2.gz UHNAXIQKQFAULL-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#Cc1ccc(Cl)c(O)c1N 575720171 352901163 /nfs/dbraw/zinc/90/11/63/352901163.db2.gz HIAFSBPIGTXQLZ-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#Cc1cc(O)c(N)cc1Cl 575720346 352901169 /nfs/dbraw/zinc/90/11/69/352901169.db2.gz LJLAVLIAINABMV-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#CCc1cc(Cl)c(N)cc1N 575720159 352901186 /nfs/dbraw/zinc/90/11/86/352901186.db2.gz HBLQCTJEOGBXRU-UHFFFAOYSA-N 0 0 181.626 1.570 10 30 ADEERN N#CCc1c(N)cc(N)cc1Cl 575721026 352901192 /nfs/dbraw/zinc/90/11/92/352901192.db2.gz VKOLPPIXGIEFKT-UHFFFAOYSA-N 0 0 181.626 1.570 10 30 ADEERN COc1ccc(N)c(C#N)c1Cl 575720750 352901238 /nfs/dbraw/zinc/90/12/38/352901238.db2.gz RSFFDMJTKKPIQG-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN N#CCc1cc(N)c(N)cc1Cl 575720809 352901241 /nfs/dbraw/zinc/90/12/41/352901241.db2.gz UIOZPZFQQODDHB-UHFFFAOYSA-N 0 0 181.626 1.570 10 30 ADEERN Cc1cc(N)cc(CC#N)c1[N+](=O)[O-] 575720565 352901256 /nfs/dbraw/zinc/90/12/56/352901256.db2.gz ZBVQAWHJMXQHRQ-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#Cc1cc(O)cc(N)c1Cl 575721068 352901263 /nfs/dbraw/zinc/90/12/63/352901263.db2.gz WBMZENZFXNFFCH-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN Cc1c(N)ccc(CC#N)c1[N+](=O)[O-] 575720398 352901273 /nfs/dbraw/zinc/90/12/73/352901273.db2.gz VMECMRYQQOQGMP-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#CCc1c(N)ccc(Cl)c1N 575720773 352901304 /nfs/dbraw/zinc/90/13/04/352901304.db2.gz SLQWWLKVZWHYJV-UHFFFAOYSA-N 0 0 181.626 1.570 10 30 ADEERN N#Cc1cc(Cl)c(N)cc1N 575720629 352901372 /nfs/dbraw/zinc/90/13/72/352901372.db2.gz NJASVPXPHYOABX-UHFFFAOYSA-N 0 0 167.599 1.376 10 30 ADEERN Cc1ccc(N)c([N+](=O)[O-])c1CC#N 575720147 352901407 /nfs/dbraw/zinc/90/14/07/352901407.db2.gz RRNMWTYHVCYBMR-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#Cc1cc(O)cc(Cl)c1N 575720747 352901463 /nfs/dbraw/zinc/90/14/63/352901463.db2.gz RRLUFFSKLGRIEI-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#Cc1ccc(N)c(Cl)c1N 575720672 352901484 /nfs/dbraw/zinc/90/14/84/352901484.db2.gz OXPHHIMQIVPPLN-UHFFFAOYSA-N 0 0 167.599 1.376 10 30 ADEERN N#Cc1cc(Cl)cc(O)c1N 575720637 352901513 /nfs/dbraw/zinc/90/15/13/352901513.db2.gz NRCWCVKXCYYZKT-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN Cc1c(CC#N)ccc(N)c1[N+](=O)[O-] 575720150 352901519 /nfs/dbraw/zinc/90/15/19/352901519.db2.gz RSAPNMSKRDMGKT-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#CCc1cc(Cl)cc(N)c1N 575721198 352901807 /nfs/dbraw/zinc/90/18/07/352901807.db2.gz ZBZNVNZGCXOESA-UHFFFAOYSA-N 0 0 181.626 1.570 10 30 ADEERN COc1c(N)ccc(Cl)c1C#N 575721176 352901810 /nfs/dbraw/zinc/90/18/10/352901810.db2.gz YOGMLAGXCGYAKL-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN N#Cc1c(O)ccc(Cl)c1N 575721106 352901812 /nfs/dbraw/zinc/90/18/12/352901812.db2.gz XDTFRPRKYCWNND-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN COc1cc(C#N)cc(Cl)c1N 575721201 352901840 /nfs/dbraw/zinc/90/18/40/352901840.db2.gz ZEXJVQWUCIWYCI-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN COc1ccc(N)c(Cl)c1C#N 575721119 352901857 /nfs/dbraw/zinc/90/18/57/352901857.db2.gz XMALOPUEXZQIHP-UHFFFAOYSA-N 0 0 182.610 1.802 10 30 ADEERN N#Cc1ccc(N)c(OC(F)F)c1N 575722164 352901883 /nfs/dbraw/zinc/90/18/83/352901883.db2.gz COEFSTCOPXNIGK-UHFFFAOYSA-N 0 0 199.160 1.324 10 30 ADEERN N#CCc1cc(N)c(F)c(N)c1 575722163 352901891 /nfs/dbraw/zinc/90/18/91/352901891.db2.gz CMTRTUIWBLYRMU-UHFFFAOYSA-N 0 0 165.171 1.056 10 30 ADEERN N#Cc1c(N)ccc(O)c1Cl 575721182 352901912 /nfs/dbraw/zinc/90/19/12/352901912.db2.gz YQRKQTWRPVMKDB-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#Cc1cc(O)c(N)c(Cl)c1 575721221 352901967 /nfs/dbraw/zinc/90/19/67/352901967.db2.gz ZQCBAPWHKDDVRV-UHFFFAOYSA-N 0 0 168.583 1.499 10 30 ADEERN N#Cc1cc(N)c(OC(F)F)c(N)c1 575722205 352901977 /nfs/dbraw/zinc/90/19/77/352901977.db2.gz DSRXNWJZJHZJEA-UHFFFAOYSA-N 0 0 199.160 1.324 10 30 ADEERN Cc1cc(N)cc(CC#N)c1N 575722028 352901992 /nfs/dbraw/zinc/90/19/92/352901992.db2.gz ATLIHEKXWACKRR-UHFFFAOYSA-N 0 0 161.208 1.226 10 30 ADEERN Cc1cc(N)c(CC#N)cc1N 575722157 352902020 /nfs/dbraw/zinc/90/20/20/352902020.db2.gz CDOBMISXHAIKEA-UHFFFAOYSA-N 0 0 161.208 1.226 10 30 ADEERN N#Cc1cc(N)cc(N)c1OC(F)F 575723071 352902499 /nfs/dbraw/zinc/90/24/99/352902499.db2.gz OHFQSKUBXIZUGW-UHFFFAOYSA-N 0 0 199.160 1.324 10 30 ADEERN Cc1c(N)ccc(N)c1CC#N 575722590 352902483 /nfs/dbraw/zinc/90/24/83/352902483.db2.gz HFFXCIVZZGGLKJ-UHFFFAOYSA-N 0 0 161.208 1.226 10 30 ADEERN Cc1cc(N)cc(N)c1CC#N 575722593 352902487 /nfs/dbraw/zinc/90/24/87/352902487.db2.gz HGTWHROYCYQDRM-UHFFFAOYSA-N 0 0 161.208 1.226 10 30 ADEERN Cc1c(N)cc(CC#N)cc1N 575722672 352902528 /nfs/dbraw/zinc/90/25/28/352902528.db2.gz JSCSQMMPMITQDU-UHFFFAOYSA-N 0 0 161.208 1.226 10 30 ADEERN N#Cc1cc(N)c(OC(F)F)cc1N 575723066 352902559 /nfs/dbraw/zinc/90/25/59/352902559.db2.gz OEEMCFJABZEXOV-UHFFFAOYSA-N 0 0 199.160 1.324 10 30 ADEERN N#Cc1c(N)ccc(N)c1OC(F)F 575722666 352902567 /nfs/dbraw/zinc/90/25/67/352902567.db2.gz JJOROAYCTTVTGM-UHFFFAOYSA-N 0 0 199.160 1.324 10 30 ADEERN N#Cc1cc(N)cc(OC(F)F)c1N 575722676 352902575 /nfs/dbraw/zinc/90/25/75/352902575.db2.gz JXBPHQYPMVZJEK-UHFFFAOYSA-N 0 0 199.160 1.324 10 30 ADEERN N#Cc1c(N)cc(N)cc1OC(F)F 575722576 352902598 /nfs/dbraw/zinc/90/25/98/352902598.db2.gz GOBHKEFUDPFDNL-UHFFFAOYSA-N 0 0 199.160 1.324 10 30 ADEERN N#CCc1c(N)ccc(N)c1F 575723132 352902929 /nfs/dbraw/zinc/90/29/29/352902929.db2.gz POIWRYQSKLRDAW-UHFFFAOYSA-N 0 0 165.171 1.056 10 30 ADEERN N#CCc1cc(N)cc(F)c1N 575723118 352902963 /nfs/dbraw/zinc/90/29/63/352902963.db2.gz PCUHXCLGURYGRG-UHFFFAOYSA-N 0 0 165.171 1.056 10 30 ADEERN Cc1c(N)ccc(N)c1C#N 575723139 352902986 /nfs/dbraw/zinc/90/29/86/352902986.db2.gz PXAZRXLSGPDMJB-UHFFFAOYSA-N 0 0 147.181 1.031 10 30 ADEERN Cc1c(N)ccc(CC#N)c1N 575723611 352903093 /nfs/dbraw/zinc/90/30/93/352903093.db2.gz YRUXMCXMKZFFKU-UHFFFAOYSA-N 0 0 161.208 1.226 10 30 ADEERN N#CCc1cc(N)cc(N)c1F 575723635 352903177 /nfs/dbraw/zinc/90/31/77/352903177.db2.gz ZERUXKNOWWNPOX-UHFFFAOYSA-N 0 0 165.171 1.056 10 30 ADEERN Cc1c(N)cc(N)cc1CC#N 575723456 352903186 /nfs/dbraw/zinc/90/31/86/352903186.db2.gz VZYYGCPYYWSAJV-UHFFFAOYSA-N 0 0 161.208 1.226 10 30 ADEERN Cc1cc(C#N)c(N)cc1N 575723323 352903234 /nfs/dbraw/zinc/90/32/34/352903234.db2.gz QSPVTCOKMQIHQX-UHFFFAOYSA-N 0 0 147.181 1.031 10 30 ADEERN Cc1cc(N)cc(N)c1C#N 575723608 352903287 /nfs/dbraw/zinc/90/32/87/352903287.db2.gz YOGQQSARTQUOIT-UHFFFAOYSA-N 0 0 147.181 1.031 10 30 ADEERN N#Cc1cc(OC(F)F)c(N)cc1N 575723358 352903290 /nfs/dbraw/zinc/90/32/90/352903290.db2.gz RNAJUEICUOCVAO-UHFFFAOYSA-N 0 0 199.160 1.324 10 30 ADEERN N#CCc1c(N)cc(N)cc1F 575723466 352903297 /nfs/dbraw/zinc/90/32/97/352903297.db2.gz WMUQRHUKAKJSNB-UHFFFAOYSA-N 0 0 165.171 1.056 10 30 ADEERN C#C[C@@](C)(OC)C1(C#N)CC1 584603229 352906259 /nfs/dbraw/zinc/90/62/59/352906259.db2.gz NGPHZGPDPMYVBE-MRVPVSSYSA-N 0 0 149.193 1.328 10 30 ADEERN CCOC(=O)[C@H](C)[C@@H]1C=CC(=O)CC1 584603182 352906264 /nfs/dbraw/zinc/90/62/64/352906264.db2.gz XAAJGEPPALGIDO-RKDXNWHRSA-N 0 0 196.246 1.721 10 30 ADEERN C=C(Cc1ccoc1)C(=O)OCC 584603330 352906301 /nfs/dbraw/zinc/90/63/01/352906301.db2.gz XFXSYTGHNRIFOI-UHFFFAOYSA-N 0 0 180.203 1.941 10 30 ADEERN C#C[C@](C)(OC)C1(C#N)CC1 584603236 352906304 /nfs/dbraw/zinc/90/63/04/352906304.db2.gz NGPHZGPDPMYVBE-QMMMGPOBSA-N 0 0 149.193 1.328 10 30 ADEERN CCOC(=O)[C@@H](C)[C@H]1C=CC(=O)CC1 584603180 352906308 /nfs/dbraw/zinc/90/63/08/352906308.db2.gz XAAJGEPPALGIDO-IUCAKERBSA-N 0 0 196.246 1.721 10 30 ADEERN CO/N=C(\C)c1occc1C#N 584621577 352907187 /nfs/dbraw/zinc/90/71/87/352907187.db2.gz BKFSOFICRZTVTH-UXBLZVDNSA-N 0 0 164.164 1.522 10 30 ADEERN COc1c(C)cccc1C#CCCO 584631437 352908272 /nfs/dbraw/zinc/90/82/72/352908272.db2.gz ZZJRZXCXYLQVJR-UHFFFAOYSA-N 0 0 190.242 1.738 10 30 ADEERN C[C@H]1O[C@@H]1CCCCC#N 584637286 352908530 /nfs/dbraw/zinc/90/85/30/352908530.db2.gz RSNDLWPTJSYDNN-HTQZYQBOSA-N 0 0 139.198 1.858 10 30 ADEERN C=CCO[C@@H]1CC[C@@H](OC)OC1 584637316 352908542 /nfs/dbraw/zinc/90/85/42/352908542.db2.gz XSMDCKSRCYUMEQ-BDAKNGLRSA-N 0 0 172.224 1.341 10 30 ADEERN C=CCO[C@H]1CC[C@H](OC)OC1 584637322 352908545 /nfs/dbraw/zinc/90/85/45/352908545.db2.gz XSMDCKSRCYUMEQ-DTWKUNHWSA-N 0 0 172.224 1.341 10 30 ADEERN N#Cc1nc(Cl)ncc1F 584636937 352908560 /nfs/dbraw/zinc/90/85/60/352908560.db2.gz JNCHSFNMCYPZKV-UHFFFAOYSA-N 0 0 157.535 1.141 10 30 ADEERN C[C@H]1O[C@H]1CCCCC#N 584637290 352908564 /nfs/dbraw/zinc/90/85/64/352908564.db2.gz RSNDLWPTJSYDNN-SFYZADRCSA-N 0 0 139.198 1.858 10 30 ADEERN C=CCO[C@@H]1CC[C@H](OC)OC1 584637324 352908567 /nfs/dbraw/zinc/90/85/67/352908567.db2.gz XSMDCKSRCYUMEQ-RKDXNWHRSA-N 0 0 172.224 1.341 10 30 ADEERN C[C@@H]1O[C@H]1CCCCC#N 584637291 352908579 /nfs/dbraw/zinc/90/85/79/352908579.db2.gz RSNDLWPTJSYDNN-YUMQZZPRSA-N 0 0 139.198 1.858 10 30 ADEERN C=CCO[C@H]1CC[C@@H](OC)OC1 584637323 352908582 /nfs/dbraw/zinc/90/85/82/352908582.db2.gz XSMDCKSRCYUMEQ-IUCAKERBSA-N 0 0 172.224 1.341 10 30 ADEERN C[C@@H]1O[C@@H]1CCCCC#N 584637288 352908583 /nfs/dbraw/zinc/90/85/83/352908583.db2.gz RSNDLWPTJSYDNN-JGVFFNPUSA-N 0 0 139.198 1.858 10 30 ADEERN C=CC[C@H](C)[C@H](CC)S(N)(=O)=O 584640013 352908962 /nfs/dbraw/zinc/90/89/62/352908962.db2.gz BCPXGEGLIHJZHF-YUMQZZPRSA-N 0 0 191.296 1.266 10 30 ADEERN C=CC[C@H](C)[C@@H](CC)S(N)(=O)=O 584640012 352909024 /nfs/dbraw/zinc/90/90/24/352909024.db2.gz BCPXGEGLIHJZHF-JGVFFNPUSA-N 0 0 191.296 1.266 10 30 ADEERN CN(Cc1cc[nH]n1)CC(C)(C)C#N 590372191 352913313 /nfs/dbraw/zinc/91/33/13/352913313.db2.gz UVQGPHACHLXQGD-UHFFFAOYSA-N 0 0 192.266 1.391 10 30 ADEERN CC(C)=CC(=O)CS 584646922 352909309 /nfs/dbraw/zinc/90/93/09/352909309.db2.gz YOQVZTJKODPKBQ-UHFFFAOYSA-N 0 0 130.212 1.452 10 30 ADEERN CONC(=NO)c1ccccc1C 584646917 352909336 /nfs/dbraw/zinc/90/93/36/352909336.db2.gz HIIPSXWQZQPFAX-UHFFFAOYSA-N 0 0 180.207 1.282 10 30 ADEERN C#CCOc1ccc(NC#N)cc1 584646944 352909350 /nfs/dbraw/zinc/90/93/50/352909350.db2.gz JZRREMHPAFYIJM-UHFFFAOYSA-N 0 0 172.187 1.592 10 30 ADEERN C#CC[C@H]1C[C@@H](C)O[C@H]1CCCCO 584658658 352909755 /nfs/dbraw/zinc/90/97/55/352909755.db2.gz FMKFLAAMSZRIHU-WOPDTQHZSA-N 0 0 196.290 1.966 10 30 ADEERN Cn1cncc1C#CC1CC1 585143814 352910467 /nfs/dbraw/zinc/91/04/67/352910467.db2.gz OEILMBCEZQSTQT-UHFFFAOYSA-N 0 0 146.193 1.182 10 30 ADEERN COC(=O)C#Cc1cc(C)c(F)cn1 585143826 352910474 /nfs/dbraw/zinc/91/04/74/352910474.db2.gz PBFSZRNHNJXSKA-UHFFFAOYSA-N 0 0 193.177 1.054 10 30 ADEERN COC(=O)C#Cc1cccc(C=O)c1 585143825 352910478 /nfs/dbraw/zinc/91/04/78/352910478.db2.gz OZZQSKMLXABPMH-UHFFFAOYSA-N 0 0 188.182 1.024 10 30 ADEERN COC(=O)C#Cc1ccc(F)c(C)n1 585143831 352910500 /nfs/dbraw/zinc/91/05/00/352910500.db2.gz PFIDZKKLLBUUQY-UHFFFAOYSA-N 0 0 193.177 1.054 10 30 ADEERN COC(=O)C#Cc1ccc(C=O)s1 585143817 352910503 /nfs/dbraw/zinc/91/05/03/352910503.db2.gz OJQXFOXLFFGOGS-UHFFFAOYSA-N 0 0 194.211 1.085 10 30 ADEERN Cn1cncc1C#CC(C)(C)C 585143820 352910508 /nfs/dbraw/zinc/91/05/08/352910508.db2.gz OOKJOOUZEUQFKH-UHFFFAOYSA-N 0 0 162.236 1.818 10 30 ADEERN OCCC#Cc1cc(C2CC2)ncn1 585144224 352910797 /nfs/dbraw/zinc/91/07/97/352910797.db2.gz GFGWCGZMVXDDPO-UHFFFAOYSA-N 0 0 188.230 1.088 10 30 ADEERN COCC#Cc1ccc(C2CC2)nn1 585145314 352911461 /nfs/dbraw/zinc/91/14/61/352911461.db2.gz MNIQOAWVNUVOGM-UHFFFAOYSA-N 0 0 188.230 1.352 10 30 ADEERN C#Cc1nc2ccccc2nc1C 585145306 352911469 /nfs/dbraw/zinc/91/14/69/352911469.db2.gz MEQYZKGJBBXONM-UHFFFAOYSA-N 0 0 168.199 1.920 10 30 ADEERN COCC#Cc1ccc(F)cc1C=O 585145317 352911479 /nfs/dbraw/zinc/91/14/79/352911479.db2.gz 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/nfs/dbraw/zinc/91/26/76/352912676.db2.gz ZUOUMETUMAAZSQ-UHFFFAOYSA-N 0 0 192.262 1.597 10 30 ADEERN CC1CC(NC(=O)CC2(C#N)CC2)C1 590289746 352912737 /nfs/dbraw/zinc/91/27/37/352912737.db2.gz VOJCYJYZIWVMHA-UHFFFAOYSA-N 0 0 192.262 1.595 10 30 ADEERN N#CC1(CC(=O)NC2CC=CC2)CC1 590300152 352912883 /nfs/dbraw/zinc/91/28/83/352912883.db2.gz BQNCMWNJSXNKMT-UHFFFAOYSA-N 0 0 190.246 1.515 10 30 ADEERN C[C@H]1CC[C@@H]1NC(=O)CC1(C#N)CC1 590378423 352913134 /nfs/dbraw/zinc/91/31/34/352913134.db2.gz IEUFLPCYDZOKAA-IUCAKERBSA-N 0 0 192.262 1.595 10 30 ADEERN CN(CC(C)(C)C#N)CC1(F)CC1 590373276 352913186 /nfs/dbraw/zinc/91/31/86/352913186.db2.gz QGEJHUVTADOCMI-UHFFFAOYSA-N 0 0 184.258 1.970 10 30 ADEERN CN(Cc1cocn1)CC(C)(C)C#N 590373262 352913203 /nfs/dbraw/zinc/91/32/03/352913203.db2.gz NYYUGSSRVXIJJK-UHFFFAOYSA-N 0 0 193.250 1.656 10 30 ADEERN Cc1nocc1CNCC1(C#N)CC1 590366690 352913261 /nfs/dbraw/zinc/91/32/61/352913261.db2.gz ZVIVUHCPWQPYGH-UHFFFAOYSA-N 0 0 191.234 1.376 10 30 ADEERN CN(CC(C)(C)C#N)C(=O)C1CCC1 590493399 352913298 /nfs/dbraw/zinc/91/32/98/352913298.db2.gz GUQLJANUGUMVKC-UHFFFAOYSA-N 0 0 194.278 1.795 10 30 ADEERN C[C@@H]1CC[C@@H]1NC(=O)CC1(C#N)CC1 590378417 352913305 /nfs/dbraw/zinc/91/33/05/352913305.db2.gz IEUFLPCYDZOKAA-BDAKNGLRSA-N 0 0 192.262 1.595 10 30 ADEERN CO[C@@H](C)C(=O)N(C)CC(C)(C)C#N 590493298 352913326 /nfs/dbraw/zinc/91/33/26/352913326.db2.gz GKKNOKYZZOBEES-QMMMGPOBSA-N 0 0 198.266 1.029 10 30 ADEERN C[C@H]1CC[C@H]1NC(=O)CC1(C#N)CC1 590378420 352913348 /nfs/dbraw/zinc/91/33/48/352913348.db2.gz IEUFLPCYDZOKAA-DTWKUNHWSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@@H]1CC[C@H]1NC(=O)CC1(C#N)CC1 590378431 352913536 /nfs/dbraw/zinc/91/35/36/352913536.db2.gz IEUFLPCYDZOKAA-RKDXNWHRSA-N 0 0 192.262 1.595 10 30 ADEERN CCOCC(=O)N(C)CC(C)(C)C#N 590494535 352913630 /nfs/dbraw/zinc/91/36/30/352913630.db2.gz ALCGIVATQNBVJF-UHFFFAOYSA-N 0 0 198.266 1.031 10 30 ADEERN CCC(=O)N(C)CC(C)(C)C#N 590495173 352913702 /nfs/dbraw/zinc/91/37/02/352913702.db2.gz 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352914148 /nfs/dbraw/zinc/91/41/48/352914148.db2.gz JBYYBDLHEKOFKY-MRVPVSSYSA-N 0 0 198.241 1.545 10 30 ADEERN CC#CCN(C)C(=O)CCSC 590531431 352914252 /nfs/dbraw/zinc/91/42/52/352914252.db2.gz JDRHFLVLSQEOSV-UHFFFAOYSA-N 0 0 185.292 1.221 10 30 ADEERN C[C@H](F)CCNC(=O)C(C)(C)C#N 590506892 352914262 /nfs/dbraw/zinc/91/42/62/352914262.db2.gz KNNAGGWMKSCHEB-ZETCQYMHSA-N 0 0 186.230 1.400 10 30 ADEERN CC#CCN(C)C(=O)[C@@H](C)CSC 590531418 352914312 /nfs/dbraw/zinc/91/43/12/352914312.db2.gz ATXJANFLRAZSDA-VIFPVBQESA-N 0 0 199.319 1.467 10 30 ADEERN C[C@@H](F)CCNC(=O)CCCC#N 590506904 352914339 /nfs/dbraw/zinc/91/43/39/352914339.db2.gz NCSDWNJLTAZPOB-MRVPVSSYSA-N 0 0 186.230 1.545 10 30 ADEERN C[C@@H](F)CCNC(=O)C1(C#N)CCC1 590506889 352914367 /nfs/dbraw/zinc/91/43/67/352914367.db2.gz KHKANCXZDODIIQ-MRVPVSSYSA-N 0 0 198.241 1.545 10 30 ADEERN C[C@H](F)CCNC(=O)C1(C#N)CCC1 590506890 352914383 /nfs/dbraw/zinc/91/43/83/352914383.db2.gz KHKANCXZDODIIQ-QMMMGPOBSA-N 0 0 198.241 1.545 10 30 ADEERN CC#CCN(C)C(=O)[C@@H](C)SC 590531420 352914386 /nfs/dbraw/zinc/91/43/86/352914386.db2.gz BEEDEOZLOGYXEO-MRVPVSSYSA-N 0 0 185.292 1.220 10 30 ADEERN C[C@@H](C#N)C(=O)NCC[C@@H](C)F 590506920 352914397 /nfs/dbraw/zinc/91/43/97/352914397.db2.gz ZLCHJCPWXACQBO-NKWVEPMBSA-N 0 0 172.203 1.010 10 30 ADEERN CC#CCN(C)C(=O)[C@H](C)SC 590531421 352914431 /nfs/dbraw/zinc/91/44/31/352914431.db2.gz BEEDEOZLOGYXEO-QMMMGPOBSA-N 0 0 185.292 1.220 10 30 ADEERN C[C@H](F)CCNC(=O)CCCC#N 590506905 352914475 /nfs/dbraw/zinc/91/44/75/352914475.db2.gz NCSDWNJLTAZPOB-QMMMGPOBSA-N 0 0 186.230 1.545 10 30 ADEERN C[C@H](F)CCNC(=O)[C@@H](C)C#N 590506919 352914485 /nfs/dbraw/zinc/91/44/85/352914485.db2.gz ZLCHJCPWXACQBO-BQBZGAKWSA-N 0 0 172.203 1.010 10 30 ADEERN CCN(CC#N)C[C@@](C)(OC)C1CC1 590592991 352914539 /nfs/dbraw/zinc/91/45/39/352914539.db2.gz FPFUWNAPGFOCBO-LLVKDONJSA-N 0 0 196.294 1.647 10 30 ADEERN C[C@H](F)CCNC(=O)CC1(C#N)CC1 590506886 352914548 /nfs/dbraw/zinc/91/45/48/352914548.db2.gz JBYYBDLHEKOFKY-QMMMGPOBSA-N 0 0 198.241 1.545 10 30 ADEERN C=C(C)CN(C)Cc1nnc(C)n1C 590966616 352915272 /nfs/dbraw/zinc/91/52/72/352915272.db2.gz JKDHYHFKRAEJKR-UHFFFAOYSA-N 0 0 194.282 1.131 10 30 ADEERN CCSCCN1CC(C)(C#N)C1 590967862 352915373 /nfs/dbraw/zinc/91/53/73/352915373.db2.gz DBUFFWLSOAUDJB-UHFFFAOYSA-N 0 0 184.308 1.585 10 30 ADEERN COC[C@@H](C)CN1CC(C)(C#N)C1 590967860 352915450 /nfs/dbraw/zinc/91/54/50/352915450.db2.gz BKDJVZJHTDKPND-VIFPVBQESA-N 0 0 182.267 1.114 10 30 ADEERN COC[C@H](C)CN1CC(C)(C#N)C1 590967859 352915462 /nfs/dbraw/zinc/91/54/62/352915462.db2.gz BKDJVZJHTDKPND-SECBINFHSA-N 0 0 182.267 1.114 10 30 ADEERN CC1(C#N)CN(CC2(F)CC2)C1 590967857 352915511 /nfs/dbraw/zinc/91/55/11/352915511.db2.gz AXINFVUFQHKMJU-UHFFFAOYSA-N 0 0 168.215 1.334 10 30 ADEERN C[C@@H](C#N)NC(=O)[C@@H]1CC[C@H]2C[C@H]2C1 591513703 352916432 /nfs/dbraw/zinc/91/64/32/352916432.db2.gz YOENZMXEUMBKPL-QEYWKRMJSA-N 0 0 192.262 1.451 10 30 ADEERN CCC[C@H](C#N)NC(=O)[C@@H]1CC12CC2 591510977 352916476 /nfs/dbraw/zinc/91/64/76/352916476.db2.gz YNYAEDHHAOTETR-BDAKNGLRSA-N 0 0 192.262 1.595 10 30 ADEERN CCC[C@H](C#N)NC(=O)[C@H]1CC12CC2 591510980 352916530 /nfs/dbraw/zinc/91/65/30/352916530.db2.gz YNYAEDHHAOTETR-RKDXNWHRSA-N 0 0 192.262 1.595 10 30 ADEERN CCC[C@@H](C#N)NC(=O)[C@H]1CC12CC2 591510978 352916609 /nfs/dbraw/zinc/91/66/09/352916609.db2.gz YNYAEDHHAOTETR-DTWKUNHWSA-N 0 0 192.262 1.595 10 30 ADEERN CCC[C@@H](C#N)NC(=O)[C@@H]1CC12CC2 591510979 352916647 /nfs/dbraw/zinc/91/66/47/352916647.db2.gz YNYAEDHHAOTETR-IUCAKERBSA-N 0 0 192.262 1.595 10 30 ADEERN C[C@@H](C#N)NC(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1 591513704 352916817 /nfs/dbraw/zinc/91/68/17/352916817.db2.gz YOENZMXEUMBKPL-SGIHWFKDSA-N 0 0 192.262 1.451 10 30 ADEERN Cc1cc(CNCCC#N)cc(C)n1 591770902 352918409 /nfs/dbraw/zinc/91/84/09/352918409.db2.gz FDFIPUYPXLHAJV-UHFFFAOYSA-N 0 0 189.262 1.702 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@H]1CC12CC2 593744199 352918991 /nfs/dbraw/zinc/91/89/91/352918991.db2.gz AVROJYHZEYSPLI-SFYZADRCSA-N 0 0 178.235 1.205 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@H]1CC12CC2 593744200 352919004 /nfs/dbraw/zinc/91/90/04/352919004.db2.gz AVROJYHZEYSPLI-YUMQZZPRSA-N 0 0 178.235 1.205 10 30 ADEERN CC[C@H](C#N)C(=O)N[C@@H]1CC12CC2 593744187 352919100 /nfs/dbraw/zinc/91/91/00/352919100.db2.gz AVROJYHZEYSPLI-HTQZYQBOSA-N 0 0 178.235 1.205 10 30 ADEERN CC[C@@H](C#N)C(=O)N[C@@H]1CC12CC2 593744198 352919163 /nfs/dbraw/zinc/91/91/63/352919163.db2.gz AVROJYHZEYSPLI-JGVFFNPUSA-N 0 0 178.235 1.205 10 30 ADEERN CC[C@H](NCC#N)[C@@H]1CCCCO1 594043862 352919403 /nfs/dbraw/zinc/91/94/03/352919403.db2.gz OZIZJOSOHOHJPK-UWVGGRQHSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@H](NCC#N)[C@@H]1CCCCO1 594043864 352919442 /nfs/dbraw/zinc/91/94/42/352919442.db2.gz OZIZJOSOHOHJPK-ZJUUUORDSA-N 0 0 182.267 1.447 10 30 ADEERN CC[C@@H](NCC#N)[C@H]1CCCCO1 594043861 352919445 /nfs/dbraw/zinc/91/94/45/352919445.db2.gz OZIZJOSOHOHJPK-NXEZZACHSA-N 0 0 182.267 1.447 10 30 ADEERN Cc1noc(CN(C)CCCC#N)n1 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/nfs/dbraw/zinc/67/47/63/371674763.db2.gz YTHDCFVDYWAQKX-DTWKUNHWSA-N 0 0 138.210 1.561 10 30 ADEERN CC[C@@H](C#N)N[C@H](C#N)CC 164728855 371674982 /nfs/dbraw/zinc/67/49/82/371674982.db2.gz YNWQYZPYMWJGON-YUMQZZPRSA-N 0 0 151.213 1.180 10 30 ADEERN C#C[C@]1(O)CCC[C@H]1CC 164814253 371675479 /nfs/dbraw/zinc/67/54/79/371675479.db2.gz YTHDCFVDYWAQKX-BDAKNGLRSA-N 0 0 138.210 1.561 10 30 ADEERN C#C[C@]1(O)CCC[C@@H]1CC 164814381 371675536 /nfs/dbraw/zinc/67/55/36/371675536.db2.gz YTHDCFVDYWAQKX-IUCAKERBSA-N 0 0 138.210 1.561 10 30 ADEERN CC[C@H](C#N)N[C@@H](C#N)CC 164729064 371675541 /nfs/dbraw/zinc/67/55/41/371675541.db2.gz YNWQYZPYMWJGON-HTQZYQBOSA-N 0 0 151.213 1.180 10 30 ADEERN CCOC(=O)C[C@@H]1CCC(C)=CC1=O 165172258 371676285 /nfs/dbraw/zinc/67/62/85/371676285.db2.gz APBKJCBMLVLEKQ-VIFPVBQESA-N 0 0 196.246 1.865 10 30 ADEERN CCOC(=O)C[C@H]1CCC(C)=CC1=O 165172352 371676466 /nfs/dbraw/zinc/67/64/66/371676466.db2.gz APBKJCBMLVLEKQ-SECBINFHSA-N 0 0 196.246 1.865 10 30 ADEERN N#CCCc1ccc(N)cc1F 165220233 371676504 /nfs/dbraw/zinc/67/65/04/371676504.db2.gz TZMKKHFNBVPLMT-UHFFFAOYSA-N 0 0 164.183 1.864 10 30 ADEERN C=C(C)CNc1cc(C)ncn1 167624731 371682688 /nfs/dbraw/zinc/68/26/88/371682688.db2.gz CJESXYGSHDRAPZ-UHFFFAOYSA-N 0 0 163.224 1.773 10 30 ADEERN C=C(C)CNCc1ncnn1C(C)C 167537281 371682784 /nfs/dbraw/zinc/68/27/84/371682784.db2.gz ZPOCFWKBQLGZOC-UHFFFAOYSA-N 0 0 194.282 1.525 10 30 ADEERN C=C(C)CNc1nc(C)ns1 167627770 371683263 /nfs/dbraw/zinc/68/32/63/371683263.db2.gz QKDKDJFITOUINZ-UHFFFAOYSA-N 0 0 169.253 1.835 10 30 ADEERN C[C@H](O)CC#C[Si](C)(C)C 195913767 371691433 /nfs/dbraw/zinc/69/14/33/371691433.db2.gz ZTXCCPZECKSLOX-QMMMGPOBSA-N 0 0 156.301 1.638 10 30 ADEERN C=C[C@@H](O)C#C[Si](C)(C)C 195913702 371691473 /nfs/dbraw/zinc/69/14/73/371691473.db2.gz FZXPLTZXRLCCRC-MRVPVSSYSA-N 0 0 154.285 1.414 10 30 ADEERN C=CCCC[C@H](O)[C@@H](O)CC 196217461 371693238 /nfs/dbraw/zinc/69/32/38/371693238.db2.gz NFOSEYIYNDUXHY-IUCAKERBSA-N 0 0 158.241 1.475 10 30 ADEERN CC(=O)C=C(C)C(C)=O 199295444 371699190 /nfs/dbraw/zinc/69/91/90/371699190.db2.gz SGWFXGZCQBUONH-SNAWJCMRSA-N 0 0 126.155 1.111 10 30 ADEERN C=CCCc1cc(O)cc(=O)o1 199721900 371699987 /nfs/dbraw/zinc/69/99/87/371699987.db2.gz KCAJVDNVTGNQDK-UHFFFAOYSA-N 0 0 166.176 1.464 10 30 ADEERN C#Cc1ccc(C(N)=O)cc1N=O 200592291 371701955 /nfs/dbraw/zinc/70/19/55/371701955.db2.gz GILRCXLHRAOXKE-UHFFFAOYSA-N 0 0 174.159 1.165 10 30 ADEERN C=C[C@](C)(C=O)CC1OCCO1 205051915 371705646 /nfs/dbraw/zinc/70/56/46/371705646.db2.gz PHXJRUACAUOUHF-VIFPVBQESA-N 0 0 170.208 1.141 10 30 ADEERN Cc1cncc(/C=N/O)c1 211634439 371708291 /nfs/dbraw/zinc/70/82/91/371708291.db2.gz IYFVMQGAVJPVMB-WEVVVXLNSA-N 0 0 136.154 1.198 10 30 ADEERN C[C@H]1CN([C@H](C)C#N)CCCO1 217570636 371711218 /nfs/dbraw/zinc/71/12/18/371711218.db2.gz CWZXKZOOXPABSP-BDAKNGLRSA-N 0 0 168.240 1.009 10 30 ADEERN CC[C@@H]1CC[C@H](C=O)O1 222927811 371717518 /nfs/dbraw/zinc/71/75/18/371717518.db2.gz SQMKHXFACJGUQB-RNFRBKRXSA-N 0 0 128.171 1.143 10 30 ADEERN CC[C@@H]1CC[C@@H](C=O)O1 222927939 371717668 /nfs/dbraw/zinc/71/76/68/371717668.db2.gz SQMKHXFACJGUQB-RQJHMYQMSA-N 0 0 128.171 1.143 10 30 ADEERN CC[C@H]1CC[C@@H](C=O)O1 222927990 371717743 /nfs/dbraw/zinc/71/77/43/371717743.db2.gz SQMKHXFACJGUQB-BQBZGAKWSA-N 0 0 128.171 1.143 10 30 ADEERN O=C[C@@]1(c2ccco2)C=CC=NC1 222940226 371718024 /nfs/dbraw/zinc/71/80/24/371718024.db2.gz ZDZBNKGOPVTWJN-SNVBAGLBSA-N 0 0 175.187 1.357 10 30 ADEERN O=C[C@]1(c2ccco2)C=CC=NC1 222940173 371718121 /nfs/dbraw/zinc/71/81/21/371718121.db2.gz ZDZBNKGOPVTWJN-JTQLQIEISA-N 0 0 175.187 1.357 10 30 ADEERN C[C@@H]1CN([C@H](C)C#N)CC(C)(C)O1 223402633 371718179 /nfs/dbraw/zinc/71/81/79/371718179.db2.gz UUVJMARFNVAJTB-RKDXNWHRSA-N 0 0 182.267 1.398 10 30 ADEERN CC[C@H]1CC[C@H](C=O)O1 222927874 371718257 /nfs/dbraw/zinc/71/82/57/371718257.db2.gz SQMKHXFACJGUQB-NKWVEPMBSA-N 0 0 128.171 1.143 10 30 ADEERN CC#CCSC1CCOCC1 306429126 371753362 /nfs/dbraw/zinc/75/33/62/371753362.db2.gz OCPKGZUZVBKWPP-UHFFFAOYSA-N 0 0 170.277 1.922 10 30 ADEERN C=C(C)CNc1nc(C)cc(C#N)n1 231906468 371723692 /nfs/dbraw/zinc/72/36/92/371723692.db2.gz WGOIJRCRGGTWBH-UHFFFAOYSA-N 0 0 188.234 1.645 10 30 ADEERN C=C(C)CNc1nccc(C#N)n1 231906472 371723735 /nfs/dbraw/zinc/72/37/35/371723735.db2.gz RGYZEESOKITZKP-UHFFFAOYSA-N 0 0 174.207 1.336 10 30 ADEERN Cc1cc(C#N)nc(OCC(C)C)n1 231907611 371723894 /nfs/dbraw/zinc/72/38/94/371723894.db2.gz AYQIVZIZTBFUAG-UHFFFAOYSA-N 0 0 191.234 1.692 10 30 ADEERN N#Cc1ccnc(OCC2CC2)n1 231908185 371723912 /nfs/dbraw/zinc/72/39/12/371723912.db2.gz VCYDMEKFECLYON-UHFFFAOYSA-N 0 0 175.191 1.137 10 30 ADEERN CCC(C)(C)Oc1nccc(C#N)n1 231908327 371723952 /nfs/dbraw/zinc/72/39/52/371723952.db2.gz CVWFOISHUMXSDJ-UHFFFAOYSA-N 0 0 191.234 1.916 10 30 ADEERN Cc1cc(C#N)nc(OCC(F)F)n1 231909385 371723979 /nfs/dbraw/zinc/72/39/79/371723979.db2.gz KIGFBZVJVLXCJH-UHFFFAOYSA-N 0 0 199.160 1.301 10 30 ADEERN N#Cc1ccnc(OC2CCCC2)n1 231907521 371724000 /nfs/dbraw/zinc/72/40/00/371724000.db2.gz BTNFQBUABWYUFC-UHFFFAOYSA-N 0 0 189.218 1.670 10 30 ADEERN CC(C)(C)Oc1nccc(C#N)n1 231908304 371724019 /nfs/dbraw/zinc/72/40/19/371724019.db2.gz XHFXRSJENCFSGD-UHFFFAOYSA-N 0 0 177.207 1.526 10 30 ADEERN CCCCC#CCC(=O)OC 238214861 371725620 /nfs/dbraw/zinc/72/56/20/371725620.db2.gz VKKFMAWPONTRTO-UHFFFAOYSA-N 0 0 154.209 1.743 10 30 ADEERN CCCC#CCC(=O)OC 238218046 371725777 /nfs/dbraw/zinc/72/57/77/371725777.db2.gz OUKOKDKUXRSBQW-UHFFFAOYSA-N 0 0 140.182 1.353 10 30 ADEERN CC(C)[C@H](C)n1ncc(C#N)c1N 238225565 371725877 /nfs/dbraw/zinc/72/58/77/371725877.db2.gz KWAMIJPNHFAXDY-ZETCQYMHSA-N 0 0 178.239 1.554 10 30 ADEERN CC(C)[C@H](C)n1ccnc1C#N 238225533 371725975 /nfs/dbraw/zinc/72/59/75/371725975.db2.gz POHKUQKFKRJPJT-QMMMGPOBSA-N 0 0 163.224 1.972 10 30 ADEERN CCCCC[C@@H](O)/C=N/O 238217649 371726070 /nfs/dbraw/zinc/72/60/70/371726070.db2.gz ANLUDECFANOTOE-UQBZRGDZSA-N 0 0 145.202 1.388 10 30 ADEERN C=C(OC(C)=O)C(=O)CCC 238224403 371726144 /nfs/dbraw/zinc/72/61/44/371726144.db2.gz DZLHRNHBCXQDOI-UHFFFAOYSA-N 0 0 156.181 1.432 10 30 ADEERN CCC[C@H](CC=O)[C@@H]1C=CC(=O)O1 238224019 371726158 /nfs/dbraw/zinc/72/61/58/371726158.db2.gz OGYCLNXSFPSCCX-BDAKNGLRSA-N 0 0 182.219 1.473 10 30 ADEERN COc1cc(Cl)c(CC#N)cn1 238414770 371728277 /nfs/dbraw/zinc/72/82/77/371728277.db2.gz NXQISXFIMDAJSV-UHFFFAOYSA-N 0 0 182.610 1.810 10 30 ADEERN C[C@@H](O)C#Cc1ccc(C=O)cc1 238413938 371728344 /nfs/dbraw/zinc/72/83/44/371728344.db2.gz ORYRJKISHDZTMW-SECBINFHSA-N 0 0 174.199 1.231 10 30 ADEERN Cc1cc(CC#N)c(N)c([N+](=O)[O-])c1 238469797 371729262 /nfs/dbraw/zinc/72/92/62/371729262.db2.gz RXYTYWZHHIUXAM-UHFFFAOYSA-N 0 0 191.190 1.552 10 30 ADEERN N#CCc1cccc([N+](=O)[O-])c1N 238660227 371730680 /nfs/dbraw/zinc/73/06/80/371730680.db2.gz CBMHOTMEBVJLON-UHFFFAOYSA-N 0 0 177.163 1.243 10 30 ADEERN C=C=CC[C@H](O)[C@H]1C=CC(=O)C1 238661043 371730713 /nfs/dbraw/zinc/73/07/13/371730713.db2.gz XHGRLCKUKLVVGZ-WPRPVWTQSA-N 0 0 164.204 1.224 10 30 ADEERN C=C=CC[C@H](O)[C@@H]1C=CC(=O)C1 238661063 371730786 /nfs/dbraw/zinc/73/07/86/371730786.db2.gz XHGRLCKUKLVVGZ-SCZZXKLOSA-N 0 0 164.204 1.224 10 30 ADEERN CNC(=S)Nc1ccccc1C#N 243094197 371732733 /nfs/dbraw/zinc/73/27/33/371732733.db2.gz IYFROVMNNXWXDX-UHFFFAOYSA-N 0 0 191.259 1.474 10 30 ADEERN C=CCN(CC=C)C(=O)CCSC 243156643 371732812 /nfs/dbraw/zinc/73/28/12/371732812.db2.gz JPPLNRPEDPKERW-UHFFFAOYSA-N 0 0 199.319 1.940 10 30 ADEERN Cc1cccc(C=NO)c1O 242750702 371732819 /nfs/dbraw/zinc/73/28/19/371732819.db2.gz ZWJHFFKODHFICU-UHFFFAOYSA-N 0 0 151.165 1.509 10 30 ADEERN COC(=O)CC[C@@H]1CCCCC1=NO 245263554 371734476 /nfs/dbraw/zinc/73/44/76/371734476.db2.gz ARSAFDDXCNXRDN-QMMMGPOBSA-N 0 0 199.250 1.960 10 30 ADEERN COC(=O)CC[C@H]1CCCCC1=NO 245263552 371734619 /nfs/dbraw/zinc/73/46/19/371734619.db2.gz ARSAFDDXCNXRDN-MRVPVSSYSA-N 0 0 199.250 1.960 10 30 ADEERN C#CCCNC(=O)[C@@H]1[C@H]2CCC[C@H]21 250662526 371735415 /nfs/dbraw/zinc/73/54/15/371735415.db2.gz QNLRVEHBGYTIDK-MYJAWHEDSA-N 0 0 177.247 1.172 10 30 ADEERN ON=Cc1nc2ccccc2[nH]1 254863259 371737445 /nfs/dbraw/zinc/73/74/45/371737445.db2.gz JGYPHAQVSRTBJA-UHFFFAOYSA-N 0 0 161.164 1.371 10 30 ADEERN COc1ccc(C(C)=NO)c(OC)c1 254867935 371737684 /nfs/dbraw/zinc/73/76/84/371737684.db2.gz OBCGXYPKGONMMZ-UHFFFAOYSA-N 0 0 195.218 1.902 10 30 ADEERN CC(=NN)c1cccs1 254843797 371737703 /nfs/dbraw/zinc/73/77/03/371737703.db2.gz PHGXPZJZBQJPCO-UHFFFAOYSA-N 0 0 140.211 1.431 10 30 ADEERN CC(C)(F)C(=O)C1=CCCO1 306209737 371745632 /nfs/dbraw/zinc/74/56/32/371745632.db2.gz NXTOQJBCHYVTQA-UHFFFAOYSA-N 0 0 158.172 1.608 10 30 ADEERN O=C[C@]1(CC2CCC2)CCOC1 306209775 371745638 /nfs/dbraw/zinc/74/56/38/371745638.db2.gz IIXQIAGMWJEDHC-SNVBAGLBSA-N 0 0 168.236 1.782 10 30 ADEERN C[C@H]1CC[C@H]1Nc1nnccc1C#N 306209792 371745716 /nfs/dbraw/zinc/74/57/16/371745716.db2.gz IKQZXIQIHXDSBL-IONNQARKSA-N 0 0 188.234 1.559 10 30 ADEERN C[C@H]1CC[C@@H]1Nc1nnccc1C#N 306209791 371745827 /nfs/dbraw/zinc/74/58/27/371745827.db2.gz IKQZXIQIHXDSBL-CBAPKCEASA-N 0 0 188.234 1.559 10 30 ADEERN C[C@@H]1CC[C@@H]1Nc1nnccc1C#N 306209790 371745902 /nfs/dbraw/zinc/74/59/02/371745902.db2.gz IKQZXIQIHXDSBL-APPZFPTMSA-N 0 0 188.234 1.559 10 30 ADEERN O=C[C@@]1(CC2CCC2)CCOC1 306209774 371745916 /nfs/dbraw/zinc/74/59/16/371745916.db2.gz IIXQIAGMWJEDHC-JTQLQIEISA-N 0 0 168.236 1.782 10 30 ADEERN C[C@@H]1CC[C@H]1Nc1nnccc1C#N 306209793 371745986 /nfs/dbraw/zinc/74/59/86/371745986.db2.gz IKQZXIQIHXDSBL-VXNVDRBHSA-N 0 0 188.234 1.559 10 30 ADEERN C#CC(=O)NC[C@@H]1CCCC[C@H]1C 306240084 371746962 /nfs/dbraw/zinc/74/69/62/371746962.db2.gz HDERCHDPODMWSS-ZJUUUORDSA-N 0 0 179.263 1.562 10 30 ADEERN C#CC[C@H](C)NC(=O)c1occc1N 306239858 371746775 /nfs/dbraw/zinc/74/67/75/371746775.db2.gz QNICAMGJLPVICF-ZETCQYMHSA-N 0 0 192.218 1.003 10 30 ADEERN C#CC(=O)NC[C@@H]1CCCC[C@@H]1C 306240081 371746802 /nfs/dbraw/zinc/74/68/02/371746802.db2.gz HDERCHDPODMWSS-UWVGGRQHSA-N 0 0 179.263 1.562 10 30 ADEERN C#CC(=O)NC[C@H]1CCCC[C@@H]1C 306240083 371746829 /nfs/dbraw/zinc/74/68/29/371746829.db2.gz 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/nfs/dbraw/zinc/39/85/71/375398571.db2.gz QHSCKYUWEDCAOC-UHFFFAOYSA-N 0 0 188.234 1.988 10 30 ADEERN N#Cc1ncn(C2CCCC2)c1C#N 164684400 375398619 /nfs/dbraw/zinc/39/86/19/375398619.db2.gz KCIDHPQQAYJEFK-UHFFFAOYSA-N 0 0 186.218 1.742 10 30 ADEERN C[Si](C)(C)C#CC[C@H]1CO1 195895192 375402066 /nfs/dbraw/zinc/40/20/66/375402066.db2.gz VMTZLISUVMPKNN-QMMMGPOBSA-N 0 0 154.285 1.656 10 30 ADEERN COCC/N=C/c1ccccc1 196119627 375402717 /nfs/dbraw/zinc/40/27/17/375402717.db2.gz XLYKDZAOCHUKFR-PKNBQFBNSA-N 0 0 163.220 1.752 10 30 ADEERN CCCCCOCC#CCO 200995192 375407249 /nfs/dbraw/zinc/40/72/49/375407249.db2.gz NSHMHXSPXZZFMQ-UHFFFAOYSA-N 0 0 156.225 1.189 10 30 ADEERN C[Si](C)(C)C#CC#CCCCO 201488941 375408111 /nfs/dbraw/zinc/40/81/11/375408111.db2.gz UEKFEUAUKOYVAS-UHFFFAOYSA-N 0 0 180.323 1.643 10 30 ADEERN C[C@H](C=O)c1ccc2c(c1)COC2=O 222919599 375421976 /nfs/dbraw/zinc/42/19/76/375421976.db2.gz CHMRTVBRSYYEEX-SSDOTTSWSA-N 0 0 190.198 1.659 10 30 ADEERN C=CCNc1ccnc(Cl)n1 227556237 375423207 /nfs/dbraw/zinc/42/32/07/375423207.db2.gz BTEBARRJFQSCJZ-UHFFFAOYSA-N 0 0 169.615 1.728 10 30 ADEERN N#C[C@@]1([C@@H]2CCCOC2)CCCCN1 260502023 375435812 /nfs/dbraw/zinc/43/58/12/375435812.db2.gz CDYMGRZMTZHOPQ-GHMZBOCLSA-N 0 0 194.278 1.449 10 30 ADEERN CC(C)(C)Nc1cncc(C#N)n1 260529207 375435834 /nfs/dbraw/zinc/43/58/34/375435834.db2.gz LCKVWGXILMHHKR-UHFFFAOYSA-N 0 0 176.223 1.559 10 30 ADEERN N#C[C@@]1(Cc2cccs2)CCCN1 260571401 375435837 /nfs/dbraw/zinc/43/58/37/375435837.db2.gz HCOXTXUDYVZHNI-JTQLQIEISA-N 0 0 192.287 1.936 10 30 ADEERN N#C[C@]1(C[C@@H]2CCOC2)CCCCN1 260560000 375435843 /nfs/dbraw/zinc/43/58/43/375435843.db2.gz GLIYPAFDACMHKD-WDEREUQCSA-N 0 0 194.278 1.449 10 30 ADEERN N#C[C@@]1(C[C@@H]2CCOC2)CCCCN1 260559996 375435857 /nfs/dbraw/zinc/43/58/57/375435857.db2.gz GLIYPAFDACMHKD-QWRGUYRKSA-N 0 0 194.278 1.449 10 30 ADEERN N#C[C@]1(C[C@@H]2CCCO2)CCCN1 260586086 375435872 /nfs/dbraw/zinc/43/58/72/375435872.db2.gz IBKWNWBBZCPEIJ-VHSXEESVSA-N 0 0 180.251 1.201 10 30 ADEERN N#C[C@@]1(C[C@@H]2CCCO2)CCCN1 260586082 375435886 /nfs/dbraw/zinc/43/58/86/375435886.db2.gz IBKWNWBBZCPEIJ-UWVGGRQHSA-N 0 0 180.251 1.201 10 30 ADEERN N#C[C@@]1([C@@H]2CCSC2)CCCN1 260576892 375435899 /nfs/dbraw/zinc/43/58/99/375435899.db2.gz HLPSVHJLEGBIOP-RKDXNWHRSA-N 0 0 182.292 1.385 10 30 ADEERN N#C[C@@]1(C[C@H]2CCOC2)CCCCN1 260559990 375435909 /nfs/dbraw/zinc/43/59/09/375435909.db2.gz GLIYPAFDACMHKD-MNOVXSKESA-N 0 0 194.278 1.449 10 30 ADEERN N#C[C@]1(C[C@H]2CCCO2)CCCN1 260586078 375435933 /nfs/dbraw/zinc/43/59/33/375435933.db2.gz IBKWNWBBZCPEIJ-NXEZZACHSA-N 0 0 180.251 1.201 10 30 ADEERN N#C[C@]1(Cc2cccs2)CCCN1 260571402 375435973 /nfs/dbraw/zinc/43/59/73/375435973.db2.gz HCOXTXUDYVZHNI-SNVBAGLBSA-N 0 0 192.287 1.936 10 30 ADEERN N#C[C@]1([C@@H]2CCSC2)CCCN1 260576885 375435990 /nfs/dbraw/zinc/43/59/90/375435990.db2.gz HLPSVHJLEGBIOP-BDAKNGLRSA-N 0 0 182.292 1.385 10 30 ADEERN N#C[C@]1(C[C@@H]2CCOC2)CCCN1 260513687 375435999 /nfs/dbraw/zinc/43/59/99/375435999.db2.gz CVGWINVMKDABGF-VHSXEESVSA-N 0 0 180.251 1.059 10 30 ADEERN N#C[C@]1([C@H]2CCCOC2)CCCCN1 260502057 375436043 /nfs/dbraw/zinc/43/60/43/375436043.db2.gz CDYMGRZMTZHOPQ-QWRGUYRKSA-N 0 0 194.278 1.449 10 30 ADEERN N#Cc1ccc(N)c(Cl)n1 260562444 375436052 /nfs/dbraw/zinc/43/60/52/375436052.db2.gz UGELGMZSQWDORR-UHFFFAOYSA-N 0 0 153.572 1.189 10 30 ADEERN N#C[C@]1(C[C@H]2CCOC2)CCCCN1 260559986 375436064 /nfs/dbraw/zinc/43/60/64/375436064.db2.gz GLIYPAFDACMHKD-GHMZBOCLSA-N 0 0 194.278 1.449 10 30 ADEERN N#C[C@@]1([C@H]2CCCOC2)CCCCN1 260502076 375436071 /nfs/dbraw/zinc/43/60/71/375436071.db2.gz CDYMGRZMTZHOPQ-WDEREUQCSA-N 0 0 194.278 1.449 10 30 ADEERN N#C[C@@]1(C[C@@H]2CCOC2)CCCN1 260513684 375436080 /nfs/dbraw/zinc/43/60/80/375436080.db2.gz CVGWINVMKDABGF-UWVGGRQHSA-N 0 0 180.251 1.059 10 30 ADEERN N#C[C@@]1(C[C@H]2CCOC2)CCCN1 260513691 375436096 /nfs/dbraw/zinc/43/60/96/375436096.db2.gz CVGWINVMKDABGF-ZJUUUORDSA-N 0 0 180.251 1.059 10 30 ADEERN N#C[C@@]1(C[C@H]2CCCO2)CCCN1 260586090 375436109 /nfs/dbraw/zinc/43/61/09/375436109.db2.gz IBKWNWBBZCPEIJ-ZJUUUORDSA-N 0 0 180.251 1.201 10 30 ADEERN CC[C@](N)(C#N)C1CCCC1 260601602 375436123 /nfs/dbraw/zinc/43/61/23/375436123.db2.gz WKWOLCHEDWCSPJ-VIFPVBQESA-N 0 0 152.241 1.808 10 30 ADEERN N#C[C@]1([C@@H]2CCCOC2)CCCCN1 260502040 375436175 /nfs/dbraw/zinc/43/61/75/375436175.db2.gz CDYMGRZMTZHOPQ-MNOVXSKESA-N 0 0 194.278 1.449 10 30 ADEERN N#C[C@@]1([C@H]2CCSC2)CCCN1 260576887 375436221 /nfs/dbraw/zinc/43/62/21/375436221.db2.gz HLPSVHJLEGBIOP-DTWKUNHWSA-N 0 0 182.292 1.385 10 30 ADEERN N#C[C@]1([C@H]2CCSC2)CCCN1 260576889 375436234 /nfs/dbraw/zinc/43/62/34/375436234.db2.gz HLPSVHJLEGBIOP-IUCAKERBSA-N 0 0 182.292 1.385 10 30 ADEERN Cc1cc(C2(C#N)CCC2)no1 260509103 375436248 /nfs/dbraw/zinc/43/62/48/375436248.db2.gz QNMWVILCFHXHDG-UHFFFAOYSA-N 0 0 162.192 1.928 10 30 ADEERN CC[C@@](N)(C#N)C1CCCC1 260601596 375436266 /nfs/dbraw/zinc/43/62/66/375436266.db2.gz WKWOLCHEDWCSPJ-SECBINFHSA-N 0 0 152.241 1.808 10 30 ADEERN N#C[C@]1(C[C@H]2CCOC2)CCCN1 260513681 375436287 /nfs/dbraw/zinc/43/62/87/375436287.db2.gz CVGWINVMKDABGF-NXEZZACHSA-N 0 0 180.251 1.059 10 30 ADEERN CC#CCOc1coc(C)cc1=O 306151757 375438748 /nfs/dbraw/zinc/43/87/48/375438748.db2.gz HIIOJKUNHDRTAO-UHFFFAOYSA-N 0 0 178.187 1.350 10 30 ADEERN O=C[C@@H]1CCC[C@@H]([C@@H]2CCCO2)O1 306152842 375439958 /nfs/dbraw/zinc/43/99/58/375439958.db2.gz IRWUQXMUMFJGGT-GUBZILKMSA-N 0 0 184.235 1.302 10 30 ADEERN C=CC(=O)c1ccc2c(n1)CCC2 306152773 375439834 /nfs/dbraw/zinc/43/98/34/375439834.db2.gz IJYMBKWZGJQMIE-UHFFFAOYSA-N 0 0 173.215 1.939 10 30 ADEERN O=C[C@@H]1CCC[C@H]([C@@H]2CCCO2)O1 306152845 375439886 /nfs/dbraw/zinc/43/98/86/375439886.db2.gz IRWUQXMUMFJGGT-LPEHRKFASA-N 0 0 184.235 1.302 10 30 ADEERN O=C[C@@H]1CCC[C@@H]([C@H]2CCCO2)O1 306152841 375439904 /nfs/dbraw/zinc/43/99/04/375439904.db2.gz IRWUQXMUMFJGGT-AEJSXWLSSA-N 0 0 184.235 1.302 10 30 ADEERN O=C[C@@H]1CCC[C@H]([C@H]2CCCO2)O1 306152843 375440146 /nfs/dbraw/zinc/44/01/46/375440146.db2.gz IRWUQXMUMFJGGT-IVZWLZJFSA-N 0 0 184.235 1.302 10 30 ADEERN O=C1CCCC=C1c1cnccn1 306155348 375440936 /nfs/dbraw/zinc/44/09/36/375440936.db2.gz AULGYRPDFWUMMP-UHFFFAOYSA-N 0 0 174.203 1.613 10 30 ADEERN CN/N=C/c1cc(C)[nH]c1C 306155285 375441012 /nfs/dbraw/zinc/44/10/12/375441012.db2.gz ASUPGWWWMJZRQL-BJMVGYQFSA-N 0 0 151.213 1.185 10 30 ADEERN CCOC(=O)c1cc(C)ncc1O 306155233 375441221 /nfs/dbraw/zinc/44/12/21/375441221.db2.gz AMHXZNSNQIBKGQ-CLFYSBASSA-N 0 0 181.191 1.350 10 30 ADEERN N#Cc1c(N)cncc1Br 306314332 375444071 /nfs/dbraw/zinc/44/40/71/375444071.db2.gz OBSQCTDNOICHFJ-UHFFFAOYSA-N 0 0 198.023 1.298 10 30 ADEERN C=C1CCN(Cc2c[nH]cn2)CC1 306479019 375448141 /nfs/dbraw/zinc/44/81/41/375448141.db2.gz ARJPQBAHNDZRGU-UHFFFAOYSA-N 0 0 177.251 1.562 10 30 ADEERN C=CCNC(=O)[C@@]1(C)C[C@@H]2C[C@@H]2C1 306477990 375448177 /nfs/dbraw/zinc/44/81/77/375448177.db2.gz YZHLNJYRNLMCST-DOFRTFSJSA-N 0 0 179.263 1.725 10 30 ADEERN C#CCC(=O)C(C)(C)F 306482367 375448610 /nfs/dbraw/zinc/44/86/10/375448610.db2.gz MKMLKGUZORNCQS-UHFFFAOYSA-N 0 0 128.146 1.327 10 30 ADEERN C[C@@]1(C2CCC2)CC[C@H](C=O)O1 306496686 375450244 /nfs/dbraw/zinc/45/02/44/375450244.db2.gz FBBXJTXGKMAVAE-ZJUUUORDSA-N 0 0 168.236 1.923 10 30 ADEERN C#CC(=O)N1CCC(CCC)CC1 306508006 375450841 /nfs/dbraw/zinc/45/08/41/375450841.db2.gz AGPYVKCZRGRTAG-UHFFFAOYSA-N 0 0 179.263 1.658 10 30 ADEERN N#CC1(CNc2cccnn2)CC1 306507792 375450956 /nfs/dbraw/zinc/45/09/56/375450956.db2.gz ZCZIEATYKAEUOB-UHFFFAOYSA-N 0 0 174.207 1.192 10 30 ADEERN C[C@H]1CSCCN(C(C)(C)C#N)C1 306512804 375451905 /nfs/dbraw/zinc/45/19/05/375451905.db2.gz QQXPKWVAPRJLON-SECBINFHSA-N 0 0 198.335 1.973 10 30 ADEERN C[C@@H]1CSCCN(C(C)(C)C#N)C1 306512805 375451940 /nfs/dbraw/zinc/45/19/40/375451940.db2.gz QQXPKWVAPRJLON-VIFPVBQESA-N 0 0 198.335 1.973 10 30 ADEERN C[C@H](O)CCNc1ccncc1C#N 306525875 375452570 /nfs/dbraw/zinc/45/25/70/375452570.db2.gz RTEFNEITNATLJZ-QMMMGPOBSA-N 0 0 191.234 1.136 10 30 ADEERN C=C1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 306554764 375453182 /nfs/dbraw/zinc/45/31/82/375453182.db2.gz LNEMWXCEMYUTAY-VIFPVBQESA-N 0 0 183.251 1.502 10 30 ADEERN C[C@H]1[C@@H](C)OCCN1CCCC#N 306555681 375453225 /nfs/dbraw/zinc/45/32/25/375453225.db2.gz HWDDURAZYLBGFL-VHSXEESVSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@H]1OCCN(CCCC#N)[C@@H]1C 306555679 375453245 /nfs/dbraw/zinc/45/32/45/375453245.db2.gz HWDDURAZYLBGFL-NXEZZACHSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H]1OCCN(CCCC#N)[C@H]1C 306555680 375453280 /nfs/dbraw/zinc/45/32/80/375453280.db2.gz HWDDURAZYLBGFL-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN C[C@@H]1OCCN(CCCC#N)[C@@H]1C 306555682 375453348 /nfs/dbraw/zinc/45/33/48/375453348.db2.gz HWDDURAZYLBGFL-ZJUUUORDSA-N 0 0 182.267 1.399 10 30 ADEERN C=C1CC[NH+]([C@H](C)CC(=O)[O-])CC1 306554762 375453395 /nfs/dbraw/zinc/45/33/95/375453395.db2.gz LNEMWXCEMYUTAY-SECBINFHSA-N 0 0 183.251 1.502 10 30 ADEERN CSCC(=O)N[C@]1(C#N)CC1(C)C 306670456 375457108 /nfs/dbraw/zinc/45/71/08/375457108.db2.gz LWQYPBAWACEZSE-VIFPVBQESA-N 0 0 198.291 1.158 10 30 ADEERN CN(CC#N)C1(C)CCCC1 306673501 375457175 /nfs/dbraw/zinc/45/71/75/375457175.db2.gz NXLWIGSPEGTZAF-UHFFFAOYSA-N 0 0 152.241 1.774 10 30 ADEERN CSCC(=O)N[C@@]1(C#N)CC1(C)C 306670452 375457242 /nfs/dbraw/zinc/45/72/42/375457242.db2.gz LWQYPBAWACEZSE-SECBINFHSA-N 0 0 198.291 1.158 10 30 ADEERN COc1c(F)cc(F)c(C#N)c1F 306718126 375457885 /nfs/dbraw/zinc/45/78/85/375457885.db2.gz IGXAKQJRGIPIND-UHFFFAOYSA-N 0 0 187.120 1.984 10 30 ADEERN C[C@@H]1COCC[C@]12CC[C@H](C=O)O2 306787626 375460078 /nfs/dbraw/zinc/46/00/78/375460078.db2.gz QTJHFSZKZIBCEO-OPRDCNLKSA-N 0 0 184.235 1.160 10 30 ADEERN CC1(C)C[C@@H]1[C@](C)(N)C#N 306787637 375460086 /nfs/dbraw/zinc/46/00/86/375460086.db2.gz WEDXSCLZXAVLIY-POYBYMJQSA-N 0 0 138.214 1.273 10 30 ADEERN CC1(C)C[C@H]1[C@@](C)(N)C#N 306787639 375460093 /nfs/dbraw/zinc/46/00/93/375460093.db2.gz WEDXSCLZXAVLIY-SVRRBLITSA-N 0 0 138.214 1.273 10 30 ADEERN C[C@@H]1COCC[C@]12CC[C@@H](C=O)O2 306787615 375460105 /nfs/dbraw/zinc/46/01/05/375460105.db2.gz QTJHFSZKZIBCEO-KXUCPTDWSA-N 0 0 184.235 1.160 10 30 ADEERN C[C@@H]1COCC[C@@]12CC[C@@H](C=O)O2 306787640 375460169 /nfs/dbraw/zinc/46/01/69/375460169.db2.gz QTJHFSZKZIBCEO-UTLUCORTSA-N 0 0 184.235 1.160 10 30 ADEERN CC1(C)C[C@H]1[C@](C)(N)C#N 306787635 375460178 /nfs/dbraw/zinc/46/01/78/375460178.db2.gz WEDXSCLZXAVLIY-HTRCEHHLSA-N 0 0 138.214 1.273 10 30 ADEERN C[C@@H]1COCC[C@@]12CC[C@H](C=O)O2 306787602 375460192 /nfs/dbraw/zinc/46/01/92/375460192.db2.gz QTJHFSZKZIBCEO-BBBLOLIVSA-N 0 0 184.235 1.160 10 30 ADEERN C#CC(=O)N1CC[C@H](C)C[C@@H](C)C1 306928471 375461573 /nfs/dbraw/zinc/46/15/73/375461573.db2.gz YGYJASNEJDRZKB-VHSXEESVSA-N 0 0 179.263 1.514 10 30 ADEERN C#CC(=O)N1CC[C@H](C)C[C@H](C)C1 306928470 375461602 /nfs/dbraw/zinc/46/16/02/375461602.db2.gz YGYJASNEJDRZKB-UWVGGRQHSA-N 0 0 179.263 1.514 10 30 ADEERN C#CC(=O)N1CC[C@@H](C)C[C@H](C)C1 306928472 375461625 /nfs/dbraw/zinc/46/16/25/375461625.db2.gz YGYJASNEJDRZKB-ZJUUUORDSA-N 0 0 179.263 1.514 10 30 ADEERN C#CCN(C)c1c(N)cccc1F 306987628 375463290 /nfs/dbraw/zinc/46/32/90/375463290.db2.gz ZEWLFSRBOVWTGR-UHFFFAOYSA-N 0 0 178.210 1.477 10 30 ADEERN CC=CC(=O)C1=COCC1 307298401 375467411 /nfs/dbraw/zinc/46/74/11/375467411.db2.gz ADUMHWSOPIFJSB-UHFFFAOYSA-N 0 0 138.166 1.436 10 30 ADEERN C[C@H](C#N)C(=O)N[C@@H]1CC[C@@H]2C[C@@H]21 307298372 375467562 /nfs/dbraw/zinc/46/75/62/375467562.db2.gz QVJCBUNMPVQXQE-LURQLKTLSA-N 0 0 178.235 1.061 10 30 ADEERN C[C@H](C#N)C(=O)N[C@@H]1CC[C@H]2C[C@H]21 307298368 375467610 /nfs/dbraw/zinc/46/76/10/375467610.db2.gz QVJCBUNMPVQXQE-BZNPZCIMSA-N 0 0 178.235 1.061 10 30 ADEERN COCCN(CC#N)CCC1CC1 317080820 375476813 /nfs/dbraw/zinc/47/68/13/375476813.db2.gz CEIATJMRYIBUAR-UHFFFAOYSA-N 0 0 182.267 1.258 10 30 ADEERN CCCCC(=O)N(CC#N)CCOC 317081187 375477491 /nfs/dbraw/zinc/47/74/91/375477491.db2.gz CHJYULOVAOOCQF-UHFFFAOYSA-N 0 0 198.266 1.175 10 30 ADEERN COCCN(CC#N)C(=O)CC(C)C 317096891 375476960 /nfs/dbraw/zinc/47/69/60/375476960.db2.gz FCDXJZXLHPDTGG-UHFFFAOYSA-N 0 0 198.266 1.031 10 30 ADEERN CC[C@@H](C)CN(CC#N)CCOC 317110253 375477016 /nfs/dbraw/zinc/47/70/16/375477016.db2.gz GJERDHCCRLEWOP-SNVBAGLBSA-N 0 0 184.283 1.504 10 30 ADEERN COCCN(CC#N)CC1CCCC1 316809069 375477124 /nfs/dbraw/zinc/47/71/24/375477124.db2.gz DWKZVBFCQFQHSH-UHFFFAOYSA-N 0 0 196.294 1.649 10 30 ADEERN CC[C@H](C)CN(CC#N)CCOC 317110250 375477171 /nfs/dbraw/zinc/47/71/71/375477171.db2.gz GJERDHCCRLEWOP-JTQLQIEISA-N 0 0 184.283 1.504 10 30 ADEERN C/C=C\C[C@@]1(C=O)CCCOC1 316892505 375477208 /nfs/dbraw/zinc/47/72/08/375477208.db2.gz BHMKYHMLGZFBKE-ZMWSMAPVSA-N 0 0 168.236 1.948 10 30 ADEERN C/C=C\C[C@]1(C=O)CCCOC1 316892503 375477499 /nfs/dbraw/zinc/47/74/99/375477499.db2.gz BHMKYHMLGZFBKE-MXQLGCADSA-N 0 0 168.236 1.948 10 30 ADEERN COCCN(CC#N)CC1(C)CCC1 317029851 375477617 /nfs/dbraw/zinc/47/76/17/375477617.db2.gz SSNLNMHSPWYYHJ-UHFFFAOYSA-N 0 0 196.294 1.649 10 30 ADEERN C=C[C@@H](C)NC(=O)[C@H]1CC12CC2 335070833 375483829 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CC(C)OC(=O)[C@@H]1[C@H](CC=O)C1(C)C 238179651 572968250 /nfs/dbraw/zinc/96/82/50/572968250.db2.gz YHJJXRBDJKXRQZ-IUCAKERBSA-N 0 0 198.262 1.799 10 30 ADEERN N#CC[C@@H](N)c1cc2c([nH]1)CCCC2 104524435 572996234 /nfs/dbraw/zinc/99/62/34/572996234.db2.gz FTAWMTPFKFYMGI-SECBINFHSA-N 0 0 189.262 1.807 10 30 ADEERN CC[C@H](C#N)[C@@](C)(O)C[C@H]1CCOC1 689831417 572996244 /nfs/dbraw/zinc/99/62/44/572996244.db2.gz CBPBUYPQNUDYSE-MXWKQRLJSA-N 0 0 197.278 1.714 10 30 ADEERN O=CCc1coc2cccc(O)c12 258208249 572996252 /nfs/dbraw/zinc/99/62/52/572996252.db2.gz ONZRBUSYXIKMIQ-UHFFFAOYSA-N 0 0 176.171 1.880 10 30 ADEERN Cc1nc(-c2[nH]cnc2C#N)oc1C 259594136 572996271 /nfs/dbraw/zinc/99/62/71/572996271.db2.gz ACRHVCPCXXWLIU-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN N#CCCn1ncc(N)c1C1CC1 85634470 573100749 /nfs/dbraw/zinc/10/07/49/573100749.db2.gz ISPVMUWOJSDLLX-UHFFFAOYSA-N 0 0 176.223 1.256 10 30 ADEERN CN(CCC#N)C1CC(C(F)F)C1 308257349 573100791 /nfs/dbraw/zinc/10/07/91/573100791.db2.gz KJGAEGFCYRBVTK-UHFFFAOYSA-N 0 0 188.221 1.876 10 30 ADEERN CC[C@H](C)C1=CC(=O)C=CC1=O 238278239 573100822 /nfs/dbraw/zinc/10/08/22/573100822.db2.gz OMDQHODQKBJJBM-ZETCQYMHSA-N 0 0 164.204 1.667 10 30 ADEERN CCC1(C=NNC(N)=S)CCC1 686130909 573100834 /nfs/dbraw/zinc/10/08/34/573100834.db2.gz LVUOBRCEQZLEIJ-UHFFFAOYSA-N 0 0 185.296 1.386 10 30 ADEERN C#C[C@H](CC)OC(=O)C(C)(C)OC 308221000 573011519 /nfs/dbraw/zinc/01/15/19/573011519.db2.gz LEJVTYPDTZGXMY-MRVPVSSYSA-N 0 0 184.235 1.366 10 30 ADEERN COCCCC=NN[C@@H](C)COC 308475298 573011664 /nfs/dbraw/zinc/01/16/64/573011664.db2.gz LRQQEDBOMMBNET-VIFPVBQESA-N 0 0 188.271 1.023 10 30 ADEERN CCC[C@@H](C)C=NN1CCOCC1 308487564 573059914 /nfs/dbraw/zinc/05/99/14/573059914.db2.gz PTNNPTYJCUGGFI-SNVBAGLBSA-N 0 0 184.283 1.741 10 30 ADEERN CC[C@H](C)[C@H](CO)[NH2+][C@@H](C)CC#N 308250418 573073986 /nfs/dbraw/zinc/07/39/86/573073986.db2.gz AUSWLHQSIXSOFA-GUBZILKMSA-N 0 0 184.283 1.285 10 30 ADEERN CCNC1=CCCCC1=O 104622620 573085528 /nfs/dbraw/zinc/08/55/28/573085528.db2.gz RBTJPEUGRAASMO-UHFFFAOYSA-N 0 0 139.198 1.233 10 30 ADEERN C#CCNc1ccc(F)cc1C#N 82516497 573085558 /nfs/dbraw/zinc/08/55/58/573085558.db2.gz GDIGKHKVCWOXCZ-UHFFFAOYSA-N 0 0 174.178 1.742 10 30 ADEERN C#CCCNC(=O)/C(C)=C(/C)CC 308253269 573085592 /nfs/dbraw/zinc/08/55/92/573085592.db2.gz CKOPUKWUEJQEFD-KTKRTIGZSA-N 0 0 179.263 1.872 10 30 ADEERN C=CC#C[C@H](O)C#C[Si](C)(C)CC 238272326 573085601 /nfs/dbraw/zinc/08/56/01/573085601.db2.gz HSPCJLZFMLGIDT-NSHDSACASA-N 0 0 192.334 1.808 10 30 ADEERN N#CCc1ccc(-c2cnccn2)[nH]1 259600419 573085632 /nfs/dbraw/zinc/08/56/32/573085632.db2.gz FGFCXHBQUZEHTN-UHFFFAOYSA-N 0 0 184.202 1.538 10 30 ADEERN CNc1sc(C(C)=O)cc1C#N 259600449 573085642 /nfs/dbraw/zinc/08/56/42/573085642.db2.gz FGLFMEIKYIUKTD-UHFFFAOYSA-N 0 0 180.232 1.864 10 30 ADEERN COC[C@H](C)C=NO[C@H]1CCOC1 308256439 573100649 /nfs/dbraw/zinc/10/06/49/573100649.db2.gz JVDQOVVTQAEEFI-BDAKNGLRSA-N 0 0 187.239 1.060 10 30 ADEERN C=CC[C@@H]([NH3+])C(=O)N[C@@H](CC)CCC 128666711 573100656 /nfs/dbraw/zinc/10/06/56/573100656.db2.gz SULKEZIZGYYZOW-VHSXEESVSA-N 0 0 198.310 1.585 10 30 ADEERN CC/C(=N/O)c1cccc(N)c1 238279348 573100718 /nfs/dbraw/zinc/10/07/18/573100718.db2.gz DOLNEODTAHNOJT-LUAWRHEFSA-N 0 0 164.208 1.857 10 30 ADEERN CC[C@]1(C)C[C@@H]1C(=O)O[C@@H](C)C#N 308289358 573166592 /nfs/dbraw/zinc/16/65/92/573166592.db2.gz GCCGVLBDZCFDJO-QXFUBDJGSA-N 0 0 181.235 1.878 10 30 ADEERN N#Cc1cc2c3c(ccc2[nH]1)CC(=O)N3 259600544 573106093 /nfs/dbraw/zinc/10/60/93/573106093.db2.gz GBBDETPXMJYYJT-UHFFFAOYSA-N 0 0 197.197 1.534 10 30 ADEERN CN1Cc2cnccc2[C@@H]1C#N 238296405 573166594 /nfs/dbraw/zinc/16/65/94/573166594.db2.gz IASDWJFSHNHHNS-VIFPVBQESA-N 0 0 159.192 1.092 10 30 ADEERN CC/C=C\C(=O)c1ncnn1CCC 308495646 573106099 /nfs/dbraw/zinc/10/60/99/573106099.db2.gz SRWKSQCFTBVKCI-WAYWQWQTSA-N 0 0 193.250 1.837 10 30 ADEERN C[C@H](C#N)CC(=O)[C@H]1CCCOC1 82580585 573111026 /nfs/dbraw/zinc/11/10/26/573111026.db2.gz FVDPQHJFUFDXCT-IUCAKERBSA-N 0 0 181.235 1.532 10 30 ADEERN O=C(CS)NCC1CCCCC1 88225512 573111125 /nfs/dbraw/zinc/11/11/25/573111125.db2.gz IRBGBEKMHRSVKV-UHFFFAOYSA-N 0 0 187.308 1.613 10 30 ADEERN C[C@]1(C=O)CCCCCO1 258528335 573111142 /nfs/dbraw/zinc/11/11/42/573111142.db2.gz NDPASMDPBMPFSO-MRVPVSSYSA-N 0 0 142.198 1.535 10 30 ADEERN C#C[C@@H](CC(C)=O)OCC 238286421 573111165 /nfs/dbraw/zinc/11/11/65/573111165.db2.gz GFQHOUCCYQOELR-QMMMGPOBSA-N 0 0 140.182 1.004 10 30 ADEERN CCOc1ccc(N)c(/C=N/O)c1 238286289 573111181 /nfs/dbraw/zinc/11/11/81/573111181.db2.gz CAIVFKSCYHDFHA-IZZDOVSWSA-N 0 0 180.207 1.476 10 30 ADEERN CCC/N=C(\C)C(=O)CC 143963466 573111232 /nfs/dbraw/zinc/11/12/32/573111232.db2.gz FGASEVCCABJRKS-VQHVLOKHSA-N 0 0 141.214 1.836 10 30 ADEERN SC/C=C\COC[C@H]1CCCO1 211649189 573111248 /nfs/dbraw/zinc/11/12/48/573111248.db2.gz QOCVECMLGCCAOK-JKERVTFKSA-N 0 0 188.292 1.668 10 30 ADEERN CCOc1ccc(N)c(N)c1C#N 238285967 573111264 /nfs/dbraw/zinc/11/12/64/573111264.db2.gz IEBLOOIQXOPAFE-UHFFFAOYSA-N 0 0 177.207 1.121 10 30 ADEERN N#CCCc1cc(CC2CC2)n[nH]1 259601471 573113739 /nfs/dbraw/zinc/11/37/39/573113739.db2.gz GRHNTAAVLTVZSC-UHFFFAOYSA-N 0 0 175.235 1.818 10 30 ADEERN C=C[C@@H](C)OC(=O)C1(COC)CC1 308261839 573113821 /nfs/dbraw/zinc/11/38/21/573113821.db2.gz MXWDLLAPPSKYEO-MRVPVSSYSA-N 0 0 184.235 1.531 10 30 ADEERN C#CC[C@@]1(O)CCO[C@@H](CC)C1 69896003 573113824 /nfs/dbraw/zinc/11/38/24/573113824.db2.gz QNYNRNQIBWRDRW-VHSXEESVSA-N 0 0 168.236 1.330 10 30 ADEERN CC[C@H]1CC(=O)C=C1C 238286722 573113830 /nfs/dbraw/zinc/11/38/30/573113830.db2.gz KUQWKFXHLKTJSW-ZETCQYMHSA-N 0 0 124.183 1.932 10 30 ADEERN C=CCCCNC(=O)C[C@@H](C)OC 308261823 573113868 /nfs/dbraw/zinc/11/38/68/573113868.db2.gz MXFVLUUREWMBBA-SECBINFHSA-N 0 0 185.267 1.494 10 30 ADEERN C=C[C@@H](CCC)CC(N)=O 104643912 573113878 /nfs/dbraw/zinc/11/38/78/573113878.db2.gz STUZDBYUYHNVTG-ZETCQYMHSA-N 0 0 141.214 1.464 10 30 ADEERN C=C(Cl)[C@@H](O)CSCC 238285659 573113892 /nfs/dbraw/zinc/11/38/92/573113892.db2.gz ALNQSTPPENXFEE-LURJTMIESA-N 0 0 166.673 1.853 10 30 ADEERN Cc1ccc(C)n1NCCC#N 85831273 573166601 /nfs/dbraw/zinc/16/66/01/573166601.db2.gz JCYBQCXLUIBVQC-UHFFFAOYSA-N 0 0 163.224 1.562 10 30 ADEERN CC[C@@](C#N)(C(N)=O)C1=CCCCC1 238286072 573113907 /nfs/dbraw/zinc/11/39/07/573113907.db2.gz KHJCWQMVGOMXBP-NSHDSACASA-N 0 0 192.262 1.892 10 30 ADEERN CC#CCNn1cccc1 85830821 573166609 /nfs/dbraw/zinc/16/66/09/573166609.db2.gz CRTQIRYAYXDDKW-UHFFFAOYSA-N 0 0 134.182 1.055 10 30 ADEERN CC[C@@H]1O[C@@H]1C=C=CC(C)=O 238291560 573151156 /nfs/dbraw/zinc/15/11/56/573151156.db2.gz KXJGNYCKLQIRQV-DTWKUNHWSA-N 0 0 152.193 1.146 10 30 ADEERN N#CCc1cnc(C#N)c(Cl)c1 115024496 573151254 /nfs/dbraw/zinc/15/12/54/573151254.db2.gz FTOSLANGPYLFSE-UHFFFAOYSA-N 0 0 177.594 1.673 10 30 ADEERN C[C@H](S)CCC#N 82222013 573166634 /nfs/dbraw/zinc/16/66/34/573166634.db2.gz VFNFTLWRHRCSIM-YFKPBYRVSA-N 0 0 115.201 1.608 10 30 ADEERN CCCCN1C(=O)OCC[C@H]1C#N 259350928 573166681 /nfs/dbraw/zinc/16/66/81/573166681.db2.gz OMEBKTPMISVZAH-QMMMGPOBSA-N 0 0 182.223 1.521 10 30 ADEERN N#CC[C@@H](N)c1ccc[nH]c1=S 104674846 573166683 /nfs/dbraw/zinc/16/66/83/573166683.db2.gz OHVYUUNBKRIDKH-SSDOTTSWSA-N 0 0 179.248 1.284 10 30 ADEERN C=CCO[C@H](C)CN1CCC(=O)CC1 308512058 573166688 /nfs/dbraw/zinc/16/66/88/573166688.db2.gz COQMJXCMYXOEEQ-SNVBAGLBSA-N 0 0 197.278 1.242 10 30 ADEERN CCCN(CC#N)[C@H](C)C(=O)OCC 49954998 573166692 /nfs/dbraw/zinc/16/66/92/573166692.db2.gz GQANELQQFWEOJG-SECBINFHSA-N 0 0 198.266 1.174 10 30 ADEERN CC[C@]1(C)C[C@@H]1C(=O)O[C@H](C)C#N 308289356 573166736 /nfs/dbraw/zinc/16/67/36/573166736.db2.gz GCCGVLBDZCFDJO-NQMVMOMDSA-N 0 0 181.235 1.878 10 30 ADEERN CC[C@@H]1CN(C(C)(C)C#N)C(=O)N1C 259354903 573166740 /nfs/dbraw/zinc/16/67/40/573166740.db2.gz IKTKZINQIDTJGR-MRVPVSSYSA-N 0 0 195.266 1.435 10 30 ADEERN CC(=O)c1cccn1CC#N 85832443 573166751 /nfs/dbraw/zinc/16/67/51/573166751.db2.gz XUWSAZFDCIBKSR-UHFFFAOYSA-N 0 0 148.165 1.214 10 30 ADEERN CC[C@H](CCC=O)C(C)=O 238298269 573166767 /nfs/dbraw/zinc/16/67/67/573166767.db2.gz BZSMDTQWXVWUMZ-MRVPVSSYSA-N 0 0 142.198 1.581 10 30 ADEERN Cc1c(N)cccc1[C@H](N)CC#N 104675331 573166778 /nfs/dbraw/zinc/16/67/78/573166778.db2.gz PYDDUXIERLUFBE-SNVBAGLBSA-N 0 0 175.235 1.491 10 30 ADEERN CC[C@H](C#N)Nn1c(C)ccc1C 85831059 573166802 /nfs/dbraw/zinc/16/68/02/573166802.db2.gz FWJFTZWMDSTWRB-SNVBAGLBSA-N 0 0 177.251 1.951 10 30 ADEERN CCc1occc1[C@H](N)CC#N 104673936 573166818 /nfs/dbraw/zinc/16/68/18/573166818.db2.gz QIEBKXZTQQVJBS-MRVPVSSYSA-N 0 0 164.208 1.755 10 30 ADEERN C[C@H]1CC[C@@H](NC(=O)CCC=O)C1 308289098 573166822 /nfs/dbraw/zinc/16/68/22/573166822.db2.gz GAKOWFRTOGRCCM-DTWKUNHWSA-N 0 0 183.251 1.270 10 30 ADEERN COc1ccc([C@H](C#N)CO)cc1 115227489 573166826 /nfs/dbraw/zinc/16/68/26/573166826.db2.gz YJXAAHWJQFCINA-SECBINFHSA-N 0 0 177.203 1.295 10 30 ADEERN C/C(CCC(C)C)=N/NC(N)=S 208327048 573166889 /nfs/dbraw/zinc/16/68/89/573166889.db2.gz DGRMYNOWMRSDPL-YFHOEESVSA-N 0 0 187.312 1.632 10 30 ADEERN O=C1C=CN[C@H](c2cccnc2)C1 115235880 573166892 /nfs/dbraw/zinc/16/68/92/573166892.db2.gz YMVKCPLIZRLBMP-JTQLQIEISA-N 0 0 174.203 1.199 10 30 ADEERN CCC1=C(OC)[C@H](CC)C1=O 238297152 573166913 /nfs/dbraw/zinc/16/69/13/573166913.db2.gz WSFAMWONMDSTLA-ZCFIWIBFSA-N 0 0 154.209 1.906 10 30 ADEERN C=C(CC)CNn1cccc1 85830338 573168265 /nfs/dbraw/zinc/16/82/65/573168265.db2.gz XPYLKRRSLKWNDS-UHFFFAOYSA-N 0 0 150.225 1.998 10 30 ADEERN N#Cc1cc(C(=O)c2ccccc2)[nH]n1 259349673 573168279 /nfs/dbraw/zinc/16/82/79/573168279.db2.gz CPYVNSLJDOMEDB-UHFFFAOYSA-N 0 0 197.197 1.512 10 30 ADEERN O=c1sccn1C/C=C\CS 211670003 573168316 /nfs/dbraw/zinc/16/83/16/573168316.db2.gz OCHDSJZYTVWYNJ-UPHRSURJSA-N 0 0 187.289 1.396 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1Nn1cccc1 85830810 573168335 /nfs/dbraw/zinc/16/83/35/573168335.db2.gz OVPZOMXYQCOCGB-UWVGGRQHSA-N 0 0 175.235 1.724 10 30 ADEERN C=CCC[C@@]1(O)COC[C@H]1CC 687955955 573183805 /nfs/dbraw/zinc/18/38/05/573183805.db2.gz YUFLJNHNXCLDNS-NXEZZACHSA-N 0 0 170.252 1.740 10 30 ADEERN CCCCC[C@H](O)CC=O 115318675 573183569 /nfs/dbraw/zinc/18/35/69/573183569.db2.gz ZFLQRMNQASYFSB-QMMMGPOBSA-N 0 0 144.214 1.517 10 30 ADEERN CC[C@@](C)(O)C(C)(C)C#N 85881404 573183646 /nfs/dbraw/zinc/18/36/46/573183646.db2.gz ZENHNNMMVVNBRE-MRVPVSSYSA-N 0 0 141.214 1.697 10 30 ADEERN CC[C@](O)(C(C)C)[C@H](C)C#N 85882262 573183673 /nfs/dbraw/zinc/18/36/73/573183673.db2.gz OITRPOLSWCXWJI-BDAKNGLRSA-N 0 0 155.241 1.943 10 30 ADEERN C[C@@H](C#N)[C@@](C)(O)C1CC1 85881754 573183719 /nfs/dbraw/zinc/18/37/19/573183719.db2.gz MKKXLOOXVSXISC-POYBYMJQSA-N 0 0 139.198 1.307 10 30 ADEERN N#C[C@@]1(C2(O)CCCCC2)CCOC1 85879832 573183736 /nfs/dbraw/zinc/18/37/36/573183736.db2.gz JBORIIMCKJIDIB-JTQLQIEISA-N 0 0 195.262 1.612 10 30 ADEERN C[C@@H](C=O)Cc1cncc(F)c1 82762759 573183754 /nfs/dbraw/zinc/18/37/54/573183754.db2.gz NMBZTTKTROSHCE-SSDOTTSWSA-N 0 0 167.183 1.598 10 30 ADEERN CC(C)n1cncc1[C@H](O)CC#N 85879712 573183768 /nfs/dbraw/zinc/18/37/68/573183768.db2.gz LKMRKLNRLBWUFY-SECBINFHSA-N 0 0 179.223 1.411 10 30 ADEERN Cc1coc(CS)n1 257960878 573183771 /nfs/dbraw/zinc/18/37/71/573183771.db2.gz YHRLMOAMJFDZHH-UHFFFAOYSA-N 0 0 129.184 1.413 10 30 ADEERN COc1cccc(N(C)C[C@@H]2CO2)c1 49969707 573183863 /nfs/dbraw/zinc/18/38/63/573183863.db2.gz IYNPQODVWLUGIU-LLVKDONJSA-N 0 0 193.246 1.530 10 30 ADEERN CC[C@](C)(C#N)[C@@]1(O)CCOC1 85883210 573183872 /nfs/dbraw/zinc/18/38/72/573183872.db2.gz HRBVHBDTPNKYRE-RKDXNWHRSA-N 0 0 169.224 1.078 10 30 ADEERN SCCN1CCNc2ccccc21 259356230 573183877 /nfs/dbraw/zinc/18/38/77/573183877.db2.gz UFOWPIODUNEFQX-UHFFFAOYSA-N 0 0 194.303 1.848 10 30 ADEERN N#CC1(C2(O)CCCC2)CCOCC1 85880414 573183879 /nfs/dbraw/zinc/18/38/79/573183879.db2.gz FWBSAPVGZWMLGQ-UHFFFAOYSA-N 0 0 195.262 1.612 10 30 ADEERN COc1ccc(C)c(O)c1CC#N 257961505 573183913 /nfs/dbraw/zinc/18/39/13/573183913.db2.gz GWVJEAHLJUYXMN-UHFFFAOYSA-N 0 0 177.203 1.775 10 30 ADEERN C[C@](O)(C1CC1)[C@@]1(C#N)CCOC1 85881827 573183935 /nfs/dbraw/zinc/18/39/35/573183935.db2.gz VWZMPTBTKNVUAA-VHSXEESVSA-N 0 0 181.235 1.078 10 30 ADEERN CCC(O)(CC)[C@@]1(C#N)CCOC1 85881568 573183945 /nfs/dbraw/zinc/18/39/45/573183945.db2.gz RBVIUCAHXNKQST-SECBINFHSA-N 0 0 183.251 1.468 10 30 ADEERN CC(C)[C@](C)(O)C(C)(C)C#N 85881604 573183966 /nfs/dbraw/zinc/18/39/66/573183966.db2.gz VDMKFETUZAHDGF-VIFPVBQESA-N 0 0 155.241 1.943 10 30 ADEERN CC[C@H](C#N)[C@@](C)(O)CC 85881429 573183999 /nfs/dbraw/zinc/18/39/99/573183999.db2.gz SOOVSUGIZZAIBK-SFYZADRCSA-N 0 0 141.214 1.697 10 30 ADEERN CC(C)[C@](C)(O)C1(C#N)CCOCC1 85881623 573184010 /nfs/dbraw/zinc/18/40/10/573184010.db2.gz FGCXTUQJCVMMJE-JTQLQIEISA-N 0 0 197.278 1.714 10 30 ADEERN C=CCC[C@@]1(O)COC[C@@H]1CC 687955966 573184016 /nfs/dbraw/zinc/18/40/16/573184016.db2.gz YUFLJNHNXCLDNS-VHSXEESVSA-N 0 0 170.252 1.740 10 30 ADEERN CC(C)[C@](C)(O)[C@H](C)C#N 85881615 573184021 /nfs/dbraw/zinc/18/40/21/573184021.db2.gz YTAOKUUQLVEWIG-SFYZADRCSA-N 0 0 141.214 1.553 10 30 ADEERN CC[C@@](O)(C(C)C)[C@@]1(C#N)CCOC1 85882332 573184058 /nfs/dbraw/zinc/18/40/58/573184058.db2.gz OLIJWHRSGXVQEO-GHMZBOCLSA-N 0 0 197.278 1.714 10 30 ADEERN C[C@@H](C=O)Cc1cccnc1 82762856 573184059 /nfs/dbraw/zinc/18/40/59/573184059.db2.gz PRCKHHOQUSJRJJ-MRVPVSSYSA-N 0 0 149.193 1.459 10 30 ADEERN COCC[C@](C)(O)C(C)(C)C#N 85882383 573184080 /nfs/dbraw/zinc/18/40/80/573184080.db2.gz CZKJRSAXTFYTTF-VIFPVBQESA-N 0 0 171.240 1.324 10 30 ADEERN C[C@@H](C#N)C1(O)Cc2ccccc2C1 85880604 573184111 /nfs/dbraw/zinc/18/41/11/573184111.db2.gz RYPLNUZUSVMJMK-VIFPVBQESA-N 0 0 187.242 1.676 10 30 ADEERN COCCCC[C@H](C)C=O 82762832 573184119 /nfs/dbraw/zinc/18/41/19/573184119.db2.gz KINNAGUIXFWEGH-QMMMGPOBSA-N 0 0 144.214 1.638 10 30 ADEERN CC[C@](C)(C#N)C1(O)CCOCC1 85883068 573184220 /nfs/dbraw/zinc/18/42/20/573184220.db2.gz MTSMVJKGPHPZQU-SECBINFHSA-N 0 0 183.251 1.468 10 30 ADEERN N#CC1([C@]2(O)CCOC2)CCCCC1 85883285 573184230 /nfs/dbraw/zinc/18/42/30/573184230.db2.gz SCQDVDCERUGZHA-NSHDSACASA-N 0 0 195.262 1.612 10 30 ADEERN N#CC[C@@H](O)c1cncn1C1CC1 85879721 573184245 /nfs/dbraw/zinc/18/42/45/573184245.db2.gz PWLMBCPEPMOOCL-SECBINFHSA-N 0 0 177.207 1.165 10 30 ADEERN COc1ccc(O)cc1[C@@H](N)CC#N 104682660 573184259 /nfs/dbraw/zinc/18/42/59/573184259.db2.gz CRGVZCKHHMAIID-VIFPVBQESA-N 0 0 192.218 1.314 10 30 ADEERN CC#CCC[C@@H](C)C=O 82762938 573184325 /nfs/dbraw/zinc/18/43/25/573184325.db2.gz ZLXTYNZHYQREKW-MRVPVSSYSA-N 0 0 124.183 1.625 10 30 ADEERN CC(C)[C@@](C)(O)[C@H](C)C#N 85881617 573184332 /nfs/dbraw/zinc/18/43/32/573184332.db2.gz YTAOKUUQLVEWIG-HTQZYQBOSA-N 0 0 141.214 1.553 10 30 ADEERN C[C@@H](C#N)[C@@]1(O)CCc2ccccc21 85880572 573184343 /nfs/dbraw/zinc/18/43/43/573184343.db2.gz MPVNVTFSDFZHBC-CABZTGNLSA-N 0 0 187.242 1.980 10 30 ADEERN C=C[C@@](C)(CC)OCCO 238300038 573184348 /nfs/dbraw/zinc/18/43/48/573184348.db2.gz CYBHSKLZRNWPJL-QMMMGPOBSA-N 0 0 144.214 1.350 10 30 ADEERN CC(C)(C#N)[C@@](C)(O)C1CC1 85881746 573184351 /nfs/dbraw/zinc/18/43/51/573184351.db2.gz GHGIWMXSRHRGQS-VIFPVBQESA-N 0 0 153.225 1.697 10 30 ADEERN C/C=C/[C@H](O)[C@@H](C#N)CC 238300093 573184353 /nfs/dbraw/zinc/18/43/53/573184353.db2.gz YHEKCPZMWRNKAZ-UPULXCRASA-N 0 0 139.198 1.473 10 30 ADEERN C[C@H](C=O)Cc1ccoc1 82762978 573184361 /nfs/dbraw/zinc/18/43/61/573184361.db2.gz CSQSORQEMIRMBJ-ZETCQYMHSA-N 0 0 138.166 1.657 10 30 ADEERN C[NH2+][C@@H](CS)c1ccccc1O 238306558 573184363 /nfs/dbraw/zinc/18/43/63/573184363.db2.gz QXRNMUFZYPYFAY-QMMMGPOBSA-N 0 0 183.276 1.583 10 30 ADEERN CC[C@](O)(C(C)C)[C@@]1(C#N)CCOC1 85882336 573184366 /nfs/dbraw/zinc/18/43/66/573184366.db2.gz OLIJWHRSGXVQEO-MNOVXSKESA-N 0 0 197.278 1.714 10 30 ADEERN C#CCOC(=O)c1ncoc1CC 308294731 573184388 /nfs/dbraw/zinc/18/43/88/573184388.db2.gz HIHWQONNSVIOJJ-UHFFFAOYSA-N 0 0 179.175 1.027 10 30 ADEERN CC[C@H](C)C#C[C@@H](O)CC 238305201 573184400 /nfs/dbraw/zinc/18/44/00/573184400.db2.gz ZZAFJSRZRVUOJI-IUCAKERBSA-N 0 0 140.226 1.807 10 30 ADEERN CC[C@](C)(O)[C@@]1(C#N)CCOC1 85881465 573184416 /nfs/dbraw/zinc/18/44/16/573184416.db2.gz YAYQSUPGJGNQJF-DTWKUNHWSA-N 0 0 169.224 1.078 10 30 ADEERN CC[C@](C)(O)C(C)(C)C#N 85881400 573184424 /nfs/dbraw/zinc/18/44/24/573184424.db2.gz ZENHNNMMVVNBRE-QMMMGPOBSA-N 0 0 141.214 1.697 10 30 ADEERN CC[C@](C)(O)C1(C#N)CCC1 85881440 573184524 /nfs/dbraw/zinc/18/45/24/573184524.db2.gz ATCNBCPYLFOTKM-QMMMGPOBSA-N 0 0 153.225 1.841 10 30 ADEERN CC(C)[C@@](C)(O)C(C)(C)C#N 85881606 573184536 /nfs/dbraw/zinc/18/45/36/573184536.db2.gz VDMKFETUZAHDGF-SECBINFHSA-N 0 0 155.241 1.943 10 30 ADEERN N#CC1([C@@]2(O)CCOC2)CCCC1 85883232 573184619 /nfs/dbraw/zinc/18/46/19/573184619.db2.gz QGQSUWQYPPGYCI-SNVBAGLBSA-N 0 0 181.235 1.222 10 30 ADEERN N#CC1([C@]2(O)CCOC2)CCCC1 85883230 573184622 /nfs/dbraw/zinc/18/46/22/573184622.db2.gz QGQSUWQYPPGYCI-JTQLQIEISA-N 0 0 181.235 1.222 10 30 ADEERN CC(C)Cc1ncc(CC=O)o1 258238051 573184637 /nfs/dbraw/zinc/18/46/37/573184637.db2.gz VYNVLPNBKKVFHK-UHFFFAOYSA-N 0 0 167.208 1.615 10 30 ADEERN CC(C)(C#N)C1(O)CCOCC1 85883070 573184663 /nfs/dbraw/zinc/18/46/63/573184663.db2.gz NYJDKQGOSCYHKX-UHFFFAOYSA-N 0 0 169.224 1.078 10 30 ADEERN CC(C)n1cncc1[C@@H](O)[C@@H](C)C#N 85898085 573199354 /nfs/dbraw/zinc/19/93/54/573199354.db2.gz KFDLLLJYJFWVMR-WPRPVWTQSA-N 0 0 193.250 1.657 10 30 ADEERN C[C@@H](C#N)[S@@](=O)C1CCCCC1 82789248 573199369 /nfs/dbraw/zinc/19/93/69/573199369.db2.gz HIZWFSQXVKZDOX-UFBFGSQYSA-N 0 0 185.292 1.980 10 30 ADEERN C[C@H](C#N)[S@@](=O)C1CCCC1 82789571 573199381 /nfs/dbraw/zinc/19/93/81/573199381.db2.gz KHBDJIGADWIDJI-HQJQHLMTSA-N 0 0 171.265 1.590 10 30 ADEERN CC1CCC(C#N)([C@@](C)(O)C=O)CC1 85897857 573199383 /nfs/dbraw/zinc/19/93/83/573199383.db2.gz WVHAICWJJXOPKN-YVNMAJEFSA-N 0 0 195.262 1.656 10 30 ADEERN CC(C)(C)[S@](=O)CCCC#N 82788711 573199390 /nfs/dbraw/zinc/19/93/90/573199390.db2.gz SHRGQDXWTMGUGL-NSHDSACASA-N 0 0 173.281 1.837 10 30 ADEERN C[C@@H]1CC[C@](C#N)([C@](C)(O)CC=O)C1 85897575 573199391 /nfs/dbraw/zinc/19/93/91/573199391.db2.gz AOOCBQNZKTWZEO-MXWKQRLJSA-N 0 0 195.262 1.656 10 30 ADEERN CC[S@@](=O)[C@@H]1CCCC[C@@H]1C#N 82788531 573200181 /nfs/dbraw/zinc/20/01/81/573200181.db2.gz PGUKWPUHHYHZLZ-LNLATYFQSA-N 0 0 185.292 1.837 10 30 ADEERN CC[C@H](CC#N)[S@](=O)CC 82788523 573199398 /nfs/dbraw/zinc/19/93/98/573199398.db2.gz OWGBMGZUAGCAHV-XCBNKYQSSA-N 0 0 159.254 1.447 10 30 ADEERN CCCC[S@@](=O)[C@H](C)C#N 82789155 573199402 /nfs/dbraw/zinc/19/94/02/573199402.db2.gz YEOHGUNVGOQTOH-XCBNKYQSSA-N 0 0 159.254 1.447 10 30 ADEERN CCn1cncc1[C@@H](O)[C@H](C)C#N 85897998 573200184 /nfs/dbraw/zinc/20/01/84/573200184.db2.gz CIJDCVSVYYORSX-APPZFPTMSA-N 0 0 179.223 1.096 10 30 ADEERN C[C@@H](CC#N)[S@](=O)C1CCCC1 82789586 573200185 /nfs/dbraw/zinc/20/01/85/573200185.db2.gz ISTVVWNSFIKSIR-QPUJVOFHSA-N 0 0 185.292 1.980 10 30 ADEERN C[C@@H](CC#N)[S@@](=O)C(C)(C)C 82788694 573199411 /nfs/dbraw/zinc/19/94/11/573199411.db2.gz URDSUSKDESOJPB-CPCISQLKSA-N 0 0 173.281 1.836 10 30 ADEERN CC(C)C[S@@](=O)C[C@@H](C)C#N 82789007 573199421 /nfs/dbraw/zinc/19/94/21/573199421.db2.gz IQINTUXZLDAWHZ-KWQFWETISA-N 0 0 173.281 1.551 10 30 ADEERN C[C@H](C#N)[S@@](=O)C(C)(C)C 82788678 573199437 /nfs/dbraw/zinc/19/94/37/573199437.db2.gz KPGPZPKEKJSBCH-LDWIPMOCSA-N 0 0 159.254 1.446 10 30 ADEERN CC(C)[S@@](=O)C[C@H](C)C#N 82789339 573199459 /nfs/dbraw/zinc/19/94/59/573199459.db2.gz INAFZRXVQGSWEG-GMSGAONNSA-N 0 0 159.254 1.303 10 30 ADEERN C[C@@H](C#N)C1(O)CCC(=O)CC1 85896316 573199481 /nfs/dbraw/zinc/19/94/81/573199481.db2.gz ZVIJIZIFWDVINW-ZETCQYMHSA-N 0 0 167.208 1.020 10 30 ADEERN CCC[S@@](=O)CCC#N 82788729 573199494 /nfs/dbraw/zinc/19/94/94/573199494.db2.gz XNMWTLXMLMCSNZ-VIFPVBQESA-N 0 0 145.227 1.059 10 30 ADEERN C[C@H](CC#N)[S@](=O)C1CCCC1 82789588 573199500 /nfs/dbraw/zinc/19/95/00/573199500.db2.gz ISTVVWNSFIKSIR-PRHODGIISA-N 0 0 185.292 1.980 10 30 ADEERN CC(C)C[S@](=O)[C@H](C)C#N 82789005 573199507 /nfs/dbraw/zinc/19/95/07/573199507.db2.gz XPMCRRPFZRLJCY-GMSGAONNSA-N 0 0 159.254 1.303 10 30 ADEERN C[S@](=O)[C@@H]1CCCCC[C@@H]1C#N 82789477 573199513 /nfs/dbraw/zinc/19/95/13/573199513.db2.gz CCBIJPPQYKWPPV-KBVBSXBZSA-N 0 0 185.292 1.837 10 30 ADEERN C[C@H](C[C@@](C)(N)C#N)n1cccn1 82795118 573199518 /nfs/dbraw/zinc/19/95/18/573199518.db2.gz VWBDQAPGRFSQHD-RKDXNWHRSA-N 0 0 178.239 1.075 10 30 ADEERN C[C@H](C#N)C1(O)CCC1 85898188 573199529 /nfs/dbraw/zinc/19/95/29/573199529.db2.gz QIHOAQCFXHGRMQ-ZCFIWIBFSA-N 0 0 125.171 1.061 10 30 ADEERN CC[C@]1(C)C(=N)NC(=O)[C@@]1(C)C#N 238302800 573199568 /nfs/dbraw/zinc/19/95/68/573199568.db2.gz RIEFPNFETFPVCD-RKDXNWHRSA-N 0 0 179.223 1.040 10 30 ADEERN CC[C@@H](C#N)[S@](=O)CC(C)C 82789024 573199571 /nfs/dbraw/zinc/19/95/71/573199571.db2.gz VRPIVDHGMIKMIB-KWQFWETISA-N 0 0 173.281 1.693 10 30 ADEERN CC[C@H](O)CNN=C(C)[C@H](C)CC 308304922 573199574 /nfs/dbraw/zinc/19/95/74/573199574.db2.gz NWUJNPIMGVHLDW-SCZZXKLOSA-N 0 0 186.299 1.769 10 30 ADEERN Cc1ccn([C@@H](C)C[C@@](C)(N)C#N)n1 82795420 573199583 /nfs/dbraw/zinc/19/95/83/573199583.db2.gz BYLZRIIIVHDIDO-VHSXEESVSA-N 0 0 192.266 1.384 10 30 ADEERN C[C@@H]1CCC[C@]1(O)[C@]1(C#N)CCOC1 85895584 573199584 /nfs/dbraw/zinc/19/95/84/573199584.db2.gz NHXSKMJSGDSRQW-OUAUKWLOSA-N 0 0 195.262 1.468 10 30 ADEERN CC(C)C[S@@](=O)CCCC#N 82789028 573200200 /nfs/dbraw/zinc/20/02/00/573200200.db2.gz ZJSOQEDSDGAVGO-LLVKDONJSA-N 0 0 173.281 1.695 10 30 ADEERN C[S@@](=O)C[C@H](C#N)c1ccccc1 82789400 573199615 /nfs/dbraw/zinc/19/96/15/573199615.db2.gz CZMPHQIHCDMWKO-GWCFXTLKSA-N 0 0 193.271 1.672 10 30 ADEERN N#CC[S@](=O)CC1CCCC1 82789668 573199620 /nfs/dbraw/zinc/19/96/20/573199620.db2.gz OZTDFGXNQJGNRQ-LLVKDONJSA-N 0 0 171.265 1.449 10 30 ADEERN C=C[C@H]1NC(=O)O[C@H]1CC 104699116 573199649 /nfs/dbraw/zinc/19/96/49/573199649.db2.gz LUCXSTFXXWWEIO-RITPCOANSA-N 0 0 141.170 1.059 10 30 ADEERN CC#CC(=O)NCCC(CC)CC 308305301 573199650 /nfs/dbraw/zinc/19/96/50/573199650.db2.gz OAXTXKOLKJRTCB-UHFFFAOYSA-N 0 0 181.279 1.952 10 30 ADEERN C[C@@H](C#N)[S@](=O)C1CCCC1 82789572 573199653 /nfs/dbraw/zinc/19/96/53/573199653.db2.gz KHBDJIGADWIDJI-WRWORJQWSA-N 0 0 171.265 1.590 10 30 ADEERN C[C@@H](C#N)[C@@]1(O)CC[C@@H](C)C1 85894384 573199660 /nfs/dbraw/zinc/19/96/60/573199660.db2.gz MPHCUWMBYJCDNW-HRDYMLBCSA-N 0 0 153.225 1.697 10 30 ADEERN CCC[S@](=O)C[C@H](C)C#N 82788766 573199673 /nfs/dbraw/zinc/19/96/73/573199673.db2.gz ZQHMYNDBDWYKIO-GMSGAONNSA-N 0 0 159.254 1.305 10 30 ADEERN CC(C)[S@](=O)CCCC#N 82789376 573200207 /nfs/dbraw/zinc/20/02/07/573200207.db2.gz QSXDWNMIDIVXKV-JTQLQIEISA-N 0 0 159.254 1.447 10 30 ADEERN CCn1cncc1[C@@H](O)[C@@H](C)C#N 85897994 573200213 /nfs/dbraw/zinc/20/02/13/573200213.db2.gz CIJDCVSVYYORSX-CBAPKCEASA-N 0 0 179.223 1.096 10 30 ADEERN CC(=O)C[C@@H](C)N(CCC#N)C1CC1 82792325 573200214 /nfs/dbraw/zinc/20/02/14/573200214.db2.gz XNXYVCCIQJCSLM-SECBINFHSA-N 0 0 194.278 1.732 10 30 ADEERN C[C@@H]1CC[C@@](O)([C@]2(C#N)CCOC2)C1 85894483 573199717 /nfs/dbraw/zinc/19/97/17/573199717.db2.gz XAYTUACLLHXUOW-VWYCJHECSA-N 0 0 195.262 1.468 10 30 ADEERN CC[S@@](=O)[C@H]1CCCC[C@@H]1C#N 82788535 573199735 /nfs/dbraw/zinc/19/97/35/573199735.db2.gz PGUKWPUHHYHZLZ-PTRXPTGYSA-N 0 0 185.292 1.837 10 30 ADEERN CC[C@H](C)C(C)=NNC[C@H](O)CC 308304923 573199736 /nfs/dbraw/zinc/19/97/36/573199736.db2.gz NWUJNPIMGVHLDW-WCBMZHEXSA-N 0 0 186.299 1.769 10 30 ADEERN C[C@@H]1CC[C@](C#N)([C@](C)(O)C=O)C1 85897834 573199737 /nfs/dbraw/zinc/19/97/37/573199737.db2.gz ZXLNKGYBSGUWMC-BBBLOLIVSA-N 0 0 181.235 1.266 10 30 ADEERN CC[C@@H]1CCC[C@@](C#N)([C@H](O)C=O)C1 85897210 573199741 /nfs/dbraw/zinc/19/97/41/573199741.db2.gz YSZZHVNEASGLTP-GMTAPVOTSA-N 0 0 195.262 1.656 10 30 ADEERN N#CC1([C@H](O)C=O)CCCCC1 85897348 573199757 /nfs/dbraw/zinc/19/97/57/573199757.db2.gz QBLWSWBUWPUVAD-MRVPVSSYSA-N 0 0 167.208 1.020 10 30 ADEERN CC[C@@](C)(C#N)[C@@H](O)c1cncn1C 85897896 573199765 /nfs/dbraw/zinc/19/97/65/573199765.db2.gz KDTWCMLJCLCSSM-UWVGGRQHSA-N 0 0 193.250 1.393 10 30 ADEERN CCC(C)(C)C=NN[C@H]1CCOC1 308305968 573199772 /nfs/dbraw/zinc/19/97/72/573199772.db2.gz OMBYMMXRFJAOID-VIFPVBQESA-N 0 0 184.283 1.787 10 30 ADEERN C[C@@H](C#N)C[S@](=O)C(C)(C)C 82788692 573199782 /nfs/dbraw/zinc/19/97/82/573199782.db2.gz RPWPEKOMAVZLEK-WRWORJQWSA-N 0 0 173.281 1.693 10 30 ADEERN CC[C@@](O)(C1CC1)[C@@H](C)C#N 85895227 573199809 /nfs/dbraw/zinc/19/98/09/573199809.db2.gz LIEOCADDAHEKGH-CBAPKCEASA-N 0 0 153.225 1.697 10 30 ADEERN CC[C@@H](C#N)[S@@](=O)C1CCCC1 82789589 573199828 /nfs/dbraw/zinc/19/98/28/573199828.db2.gz ZBXZHGKWCDAJKS-UFBFGSQYSA-N 0 0 185.292 1.980 10 30 ADEERN CC(C)(C)[S@@](=O)CCC#N 82788646 573199834 /nfs/dbraw/zinc/19/98/34/573199834.db2.gz IKQVZUGYRYLDKR-SNVBAGLBSA-N 0 0 159.254 1.447 10 30 ADEERN CC[C@H](CC#N)[S@@](C)=O 82789409 573199854 /nfs/dbraw/zinc/19/98/54/573199854.db2.gz IWORWJFHLOCEGW-MUWHJKNJSA-N 0 0 145.227 1.057 10 30 ADEERN CCC[S@@](=O)CCCC#N 82788783 573199858 /nfs/dbraw/zinc/19/98/58/573199858.db2.gz RSHFNBPWIFVSFE-JTQLQIEISA-N 0 0 159.254 1.449 10 30 ADEERN C[C@H](CC#N)[S@](=O)C(C)(C)C 82788699 573199889 /nfs/dbraw/zinc/19/98/89/573199889.db2.gz URDSUSKDESOJPB-RDDDGLTNSA-N 0 0 173.281 1.836 10 30 ADEERN C[C@@H]1CCC[C@](C#N)([C@H](O)C=O)C1 85897195 573199890 /nfs/dbraw/zinc/19/98/90/573199890.db2.gz MUYWKFAYAZZUBN-BBBLOLIVSA-N 0 0 181.235 1.266 10 30 ADEERN CC[C@@H]1CCC[C@](C#N)([C@H](O)C=O)C1 85897215 573199925 /nfs/dbraw/zinc/19/99/25/573199925.db2.gz YSZZHVNEASGLTP-MXWKQRLJSA-N 0 0 195.262 1.656 10 30 ADEERN CC(C)[S@](=O)[C@H](C)CC#N 82789367 573199934 /nfs/dbraw/zinc/19/99/34/573199934.db2.gz YTIGLAHSMXBNKN-GMSGAONNSA-N 0 0 159.254 1.446 10 30 ADEERN CC[C@H](C#N)[S@@](=O)C(C)C 82789371 573199945 /nfs/dbraw/zinc/19/99/45/573199945.db2.gz JCXAJOUJBRQETC-GMSGAONNSA-N 0 0 159.254 1.446 10 30 ADEERN C[C@H](C#N)C1(O)CCC(=O)CC1 85896317 573199947 /nfs/dbraw/zinc/19/99/47/573199947.db2.gz ZVIJIZIFWDVINW-SSDOTTSWSA-N 0 0 167.208 1.020 10 30 ADEERN CCC[S@](=O)[C@H](C#N)CC 82788778 573199955 /nfs/dbraw/zinc/19/99/55/573199955.db2.gz KFLYDIRTHQRXGS-OIBJUYFYSA-N 0 0 159.254 1.447 10 30 ADEERN CC(C)(C)[S@](=O)CCC#N 82788649 573199961 /nfs/dbraw/zinc/19/99/61/573199961.db2.gz IKQVZUGYRYLDKR-JTQLQIEISA-N 0 0 159.254 1.447 10 30 ADEERN C[C@](O)(C=O)C1(C#N)CCCC1 85897802 573199966 /nfs/dbraw/zinc/19/99/66/573199966.db2.gz VDFTVSZFPYTJLB-QMMMGPOBSA-N 0 0 167.208 1.020 10 30 ADEERN N#CCC[S@](=O)C1CCCC1 82789552 573199967 /nfs/dbraw/zinc/19/99/67/573199967.db2.gz UEYVRYOSOVXQHC-LLVKDONJSA-N 0 0 171.265 1.591 10 30 ADEERN CC(C)[S@](=O)[C@@H](C)CC#N 82789362 573199969 /nfs/dbraw/zinc/19/99/69/573199969.db2.gz YTIGLAHSMXBNKN-OIBJUYFYSA-N 0 0 159.254 1.446 10 30 ADEERN C[C@@H](C#N)[S@](=O)C1CCCCC1 82789252 573199979 /nfs/dbraw/zinc/19/99/79/573199979.db2.gz HIZWFSQXVKZDOX-QPUJVOFHSA-N 0 0 185.292 1.980 10 30 ADEERN C[C@](O)(CC=O)C1(C#N)CCCC1 85897542 573199983 /nfs/dbraw/zinc/19/99/83/573199983.db2.gz HJUXQXXCSFNEQI-VIFPVBQESA-N 0 0 181.235 1.410 10 30 ADEERN CC(C)C[S@](=O)[C@H](C)CC#N 82789019 573199988 /nfs/dbraw/zinc/19/99/88/573199988.db2.gz LPRXNWKPAHHBJB-LDYMZIIASA-N 0 0 173.281 1.693 10 30 ADEERN CCC[S@@](=O)[C@@H](C)C#N 82788745 573199992 /nfs/dbraw/zinc/19/99/92/573199992.db2.gz XFXXJCAGRYCDMN-RCOVLWMOSA-N 0 0 145.227 1.057 10 30 ADEERN CC[C@@H](C#N)[S@](=O)C(C)(C)C 82788705 573199995 /nfs/dbraw/zinc/19/99/95/573199995.db2.gz NGXRCRWROZPTFD-WRWORJQWSA-N 0 0 173.281 1.836 10 30 ADEERN C[C@@H]1CCC[C@@](C#N)([C@](C)(O)C=O)C1 85897733 573199998 /nfs/dbraw/zinc/19/99/98/573199998.db2.gz JMDUPBMWXNHBNR-GMTAPVOTSA-N 0 0 195.262 1.656 10 30 ADEERN CC[C@@H](CC#N)[S@@](=O)CC 82788516 573200033 /nfs/dbraw/zinc/20/00/33/573200033.db2.gz OWGBMGZUAGCAHV-OIBJUYFYSA-N 0 0 159.254 1.447 10 30 ADEERN C[C@@H](C#N)[C@]1(O)CCCOCC1 85895744 573200040 /nfs/dbraw/zinc/20/00/40/573200040.db2.gz WHFVAQCIZOMZFR-IUCAKERBSA-N 0 0 169.224 1.078 10 30 ADEERN N#CC[S@@](=O)CC1CCCC1 82789670 573200045 /nfs/dbraw/zinc/20/00/45/573200045.db2.gz OZTDFGXNQJGNRQ-NSHDSACASA-N 0 0 171.265 1.449 10 30 ADEERN CC[S@@](=O)[C@H]1CCC[C@@H]1C#N 82788643 573200053 /nfs/dbraw/zinc/20/00/53/573200053.db2.gz HXYMQQYKECEGBX-FYBVGQRMSA-N 0 0 171.265 1.447 10 30 ADEERN CC1CCC(C#N)([C@](C)(O)C=O)CC1 85897855 573200109 /nfs/dbraw/zinc/20/01/09/573200109.db2.gz WVHAICWJJXOPKN-HSOILSAZSA-N 0 0 195.262 1.656 10 30 ADEERN N#CC1([C@]2(O)CCCOCC2)CCC1 85895790 573200117 /nfs/dbraw/zinc/20/01/17/573200117.db2.gz HIDNIVDKIDXXIY-NSHDSACASA-N 0 0 195.262 1.612 10 30 ADEERN CC[C@@H](C)[S@@](=O)C[C@@H](C)C#N 82788451 573200122 /nfs/dbraw/zinc/20/01/22/573200122.db2.gz NPBGOMPBXKEWJM-VAOFZXAKSA-N 0 0 173.281 1.693 10 30 ADEERN CC[C@H](CC#N)[S@](C)=O 82789404 573200126 /nfs/dbraw/zinc/20/01/26/573200126.db2.gz IWORWJFHLOCEGW-HZGVNTEJSA-N 0 0 145.227 1.057 10 30 ADEERN N#CC[S@@](=O)C1CCCCC1 82789233 573200138 /nfs/dbraw/zinc/20/01/38/573200138.db2.gz PLVQJSNUKNTZQL-NSHDSACASA-N 0 0 171.265 1.591 10 30 ADEERN COC(OC)[C@@](C)(O)C1(C#N)CCC1 85897711 573200142 /nfs/dbraw/zinc/20/01/42/573200142.db2.gz HDCJSWQFDMRAJS-SECBINFHSA-N 0 0 199.250 1.050 10 30 ADEERN CCC[S@](=O)CCC#N 82788732 573200144 /nfs/dbraw/zinc/20/01/44/573200144.db2.gz XNMWTLXMLMCSNZ-SECBINFHSA-N 0 0 145.227 1.059 10 30 ADEERN CC(C)(C)[S@](=O)CC#N 82788654 573200161 /nfs/dbraw/zinc/20/01/61/573200161.db2.gz LDQMSNCSDVUDOC-VIFPVBQESA-N 0 0 145.227 1.057 10 30 ADEERN C[C@@H](C[C@](C)(N)C#N)n1cccn1 82795113 573200168 /nfs/dbraw/zinc/20/01/68/573200168.db2.gz VWBDQAPGRFSQHD-IUCAKERBSA-N 0 0 178.239 1.075 10 30 ADEERN N#CC1([C@@]2(O)CCCOCC2)CCC1 85895792 573200250 /nfs/dbraw/zinc/20/02/50/573200250.db2.gz HIDNIVDKIDXXIY-LLVKDONJSA-N 0 0 195.262 1.612 10 30 ADEERN CC[C@H](C#N)C1(O)CCC(=O)CC1 85896329 573200268 /nfs/dbraw/zinc/20/02/68/573200268.db2.gz XGILHLSZPSFZLU-MRVPVSSYSA-N 0 0 181.235 1.410 10 30 ADEERN CC(C)[S@@](=O)CCC#N 82789291 573200274 /nfs/dbraw/zinc/20/02/74/573200274.db2.gz PMDBMMUJNHKFGZ-SECBINFHSA-N 0 0 145.227 1.057 10 30 ADEERN Cn1cncc1[C@H](O)C(C)(C)C#N 85897904 573200275 /nfs/dbraw/zinc/20/02/75/573200275.db2.gz DJFAHQVMAFIAIM-QMMMGPOBSA-N 0 0 179.223 1.003 10 30 ADEERN CCC1CCC(C#N)([C@@H](O)C=O)CC1 85897378 573200284 /nfs/dbraw/zinc/20/02/84/573200284.db2.gz KXJSWMZBDRLUEP-YVNMAJEFSA-N 0 0 195.262 1.656 10 30 ADEERN CC[C@@H](C#N)[S@](=O)C1CCCC1 82789592 573200292 /nfs/dbraw/zinc/20/02/92/573200292.db2.gz ZBXZHGKWCDAJKS-QPUJVOFHSA-N 0 0 185.292 1.980 10 30 ADEERN CC(C)C[S@](=O)C[C@@H](C)C#N 82789009 573200294 /nfs/dbraw/zinc/20/02/94/573200294.db2.gz IQINTUXZLDAWHZ-GZMMTYOYSA-N 0 0 173.281 1.551 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1cncn1C 85897930 573200307 /nfs/dbraw/zinc/20/03/07/573200307.db2.gz VCDPROUDJHPEKG-CBAPKCEASA-N 0 0 179.223 1.003 10 30 ADEERN CC[C@H](C#N)[S@@](=O)CC(C)C 82789022 573200317 /nfs/dbraw/zinc/20/03/17/573200317.db2.gz VRPIVDHGMIKMIB-LDYMZIIASA-N 0 0 173.281 1.693 10 30 ADEERN C[C@@H](C#N)[C@]1(O)CC[C@@H](C)C1 85894390 573200322 /nfs/dbraw/zinc/20/03/22/573200322.db2.gz MPHCUWMBYJCDNW-VGMNWLOBSA-N 0 0 153.225 1.697 10 30 ADEERN C=CCC(C=O)(CO)CC=C 90735350 573200338 /nfs/dbraw/zinc/20/03/38/573200338.db2.gz RSQYOCRUZGPPPJ-UHFFFAOYSA-N 0 0 154.209 1.316 10 30 ADEERN CC[C@@H](C#N)[C@@]1(O)CCCOCC1 85895771 573200339 /nfs/dbraw/zinc/20/03/39/573200339.db2.gz IQMFMFLHFSHCDV-VHSXEESVSA-N 0 0 183.251 1.468 10 30 ADEERN C[C@H](C#N)C[S@@](=O)C(C)(C)C 82788685 573200340 /nfs/dbraw/zinc/20/03/40/573200340.db2.gz RPWPEKOMAVZLEK-HQJQHLMTSA-N 0 0 173.281 1.693 10 30 ADEERN CC[C@H](C#N)[S@@](=O)CC 82788629 573200344 /nfs/dbraw/zinc/20/03/44/573200344.db2.gz FVOLPOCDSGZIKU-HZGVNTEJSA-N 0 0 145.227 1.057 10 30 ADEERN CC[C@H](C#N)[S@](=O)C1CCCC1 82789595 573200350 /nfs/dbraw/zinc/20/03/50/573200350.db2.gz ZBXZHGKWCDAJKS-PRHODGIISA-N 0 0 185.292 1.980 10 30 ADEERN CC(C)[C@H](C#N)[C@@H](N)c1ccc[nH]1 259367345 573200356 /nfs/dbraw/zinc/20/03/56/573200356.db2.gz KKABKYRRHZWKIP-WCBMZHEXSA-N 0 0 177.251 1.810 10 30 ADEERN CCC[S@](=O)[C@H](C)C#N 82788752 573200360 /nfs/dbraw/zinc/20/03/60/573200360.db2.gz XFXXJCAGRYCDMN-HZGVNTEJSA-N 0 0 145.227 1.057 10 30 ADEERN CCC[S@@](=O)[C@H]1CCC[C@@H]1C#N 82788789 573200366 /nfs/dbraw/zinc/20/03/66/573200366.db2.gz QXMSDGKIGSUUOB-PTRXPTGYSA-N 0 0 185.292 1.837 10 30 ADEERN C#CC[C@@H](C)OC(=O)C1(SC)CC1 308305905 573200368 /nfs/dbraw/zinc/20/03/68/573200368.db2.gz OAROXMDYLPSAIP-MRVPVSSYSA-N 0 0 198.287 1.837 10 30 ADEERN CC[C@H](C)[S@](=O)[C@H](C#N)CC 82788474 573200371 /nfs/dbraw/zinc/20/03/71/573200371.db2.gz TZDLIAHQJYJZCT-DKCNOQQISA-N 0 0 173.281 1.836 10 30 ADEERN N#CCC[S@](=O)c1cccs1 82788793 573200379 /nfs/dbraw/zinc/20/03/79/573200379.db2.gz WVZTUUDHYDVJPL-LLVKDONJSA-N 0 0 185.273 1.769 10 30 ADEERN C[C@@H](C#N)[C@H](O)c1cncn1C1CC1 85898110 573200381 /nfs/dbraw/zinc/20/03/81/573200381.db2.gz VGBYNVFGSHDCSR-XVKPBYJWSA-N 0 0 191.234 1.411 10 30 ADEERN CC[C@@H](CC#N)[S@](=O)C(C)C 82789303 573200385 /nfs/dbraw/zinc/20/03/85/573200385.db2.gz VUFKYCIDVRVLCW-KWQFWETISA-N 0 0 173.281 1.836 10 30 ADEERN C[C@H](C#N)[S@](=O)C(C)(C)C 82788682 573200389 /nfs/dbraw/zinc/20/03/89/573200389.db2.gz KPGPZPKEKJSBCH-LHLIQPBNSA-N 0 0 159.254 1.446 10 30 ADEERN CC[C@@](C)(C#N)[C@@]1(O)CCCOCC1 85895730 573200393 /nfs/dbraw/zinc/20/03/93/573200393.db2.gz KKWQZDBMCCYARW-WDEREUQCSA-N 0 0 197.278 1.858 10 30 ADEERN CC[C@](C)(C#N)[C@@H](O)c1cncn1C 85897899 573200399 /nfs/dbraw/zinc/20/03/99/573200399.db2.gz KDTWCMLJCLCSSM-VHSXEESVSA-N 0 0 193.250 1.393 10 30 ADEERN C[C@H](CC#N)[S@@](=O)C1CCCC1 82789585 573200418 /nfs/dbraw/zinc/20/04/18/573200418.db2.gz ISTVVWNSFIKSIR-PELKAZGASA-N 0 0 185.292 1.980 10 30 ADEERN CC[C@@H]1CC[C@](C#N)([C@](C)(O)C=O)C1 85897773 573200442 /nfs/dbraw/zinc/20/04/42/573200442.db2.gz OEGVHCQHPRJPHZ-MXWKQRLJSA-N 0 0 195.262 1.656 10 30 ADEERN CC[C@](O)(C1CC1)[C@H](C)C#N 85895236 573200447 /nfs/dbraw/zinc/20/04/47/573200447.db2.gz LIEOCADDAHEKGH-VXNVDRBHSA-N 0 0 153.225 1.697 10 30 ADEERN C[S@@](=O)[C@H]1CCCCC[C@@H]1C#N 82789479 573200450 /nfs/dbraw/zinc/20/04/50/573200450.db2.gz CCBIJPPQYKWPPV-PTRXPTGYSA-N 0 0 185.292 1.837 10 30 ADEERN CC(=O)C[C@H](C)N(C)[C@@H](C)CC#N 82792686 573200457 /nfs/dbraw/zinc/20/04/57/573200457.db2.gz FSFWREZEZHPCLK-IUCAKERBSA-N 0 0 182.267 1.588 10 30 ADEERN C[S@@](=O)[C@H]1CCCC[C@@H]1C#N 82789423 573200476 /nfs/dbraw/zinc/20/04/76/573200476.db2.gz JJRQIDYASUDCLB-FYBVGQRMSA-N 0 0 171.265 1.447 10 30 ADEERN C[C@@H](C#N)[S@@](=O)c1cccs1 82788817 573200539 /nfs/dbraw/zinc/20/05/39/573200539.db2.gz JIPYZCVAZSYCAY-KGFZYKRKSA-N 0 0 185.273 1.768 10 30 ADEERN C[C@H](C#N)[S@](=O)C1CCCCC1 82789254 573200565 /nfs/dbraw/zinc/20/05/65/573200565.db2.gz HIZWFSQXVKZDOX-PRHODGIISA-N 0 0 185.292 1.980 10 30 ADEERN C[C@@](O)(CC=O)C1(C#N)CCCC1 85897539 573200568 /nfs/dbraw/zinc/20/05/68/573200568.db2.gz HJUXQXXCSFNEQI-SECBINFHSA-N 0 0 181.235 1.410 10 30 ADEERN C[C@@H](C#N)[C@@H](O)c1cncn1C1CC1 85898112 573200580 /nfs/dbraw/zinc/20/05/80/573200580.db2.gz VGBYNVFGSHDCSR-OIBJUYFYSA-N 0 0 191.234 1.411 10 30 ADEERN C[C@](O)(C=O)C1(C#N)CCCCC1 85897863 573200626 /nfs/dbraw/zinc/20/06/26/573200626.db2.gz CSJIUDRXDWXXNG-VIFPVBQESA-N 0 0 181.235 1.410 10 30 ADEERN C#C[C@@H](O)[P@@](=O)(CC)OCC 238311455 573200627 /nfs/dbraw/zinc/20/06/27/573200627.db2.gz WQMJBHZLODNOMR-WRWORJQWSA-N 0 0 176.152 1.273 10 30 ADEERN CC(C)(C)[S@@](=O)CC#N 82788652 573200634 /nfs/dbraw/zinc/20/06/34/573200634.db2.gz LDQMSNCSDVUDOC-SECBINFHSA-N 0 0 145.227 1.057 10 30 ADEERN CC(C)[S@@](=O)[C@@H](C)CC#N 82789359 573200640 /nfs/dbraw/zinc/20/06/40/573200640.db2.gz YTIGLAHSMXBNKN-XVKPBYJWSA-N 0 0 159.254 1.446 10 30 ADEERN CC[C@@H](C#N)[S@](=O)C(C)C 82789373 573200651 /nfs/dbraw/zinc/20/06/51/573200651.db2.gz JCXAJOUJBRQETC-XVKPBYJWSA-N 0 0 159.254 1.446 10 30 ADEERN N#CCn1ncc2c(F)cccc21 222885676 573200666 /nfs/dbraw/zinc/20/06/66/573200666.db2.gz IYUNLXVGGGMPQH-UHFFFAOYSA-N 0 0 175.166 1.699 10 30 ADEERN CCOc1cccc(C(C)=NN)c1 308304815 573200685 /nfs/dbraw/zinc/20/06/85/573200685.db2.gz MXXNJYADRFGDIQ-UHFFFAOYSA-N 0 0 178.235 1.768 10 30 ADEERN C=CCCOC(=O)[C@H]1OCC[C@H]1C 308305744 573200693 /nfs/dbraw/zinc/20/06/93/573200693.db2.gz OGJSQKVLXZDQAN-BDAKNGLRSA-N 0 0 184.235 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DQEUYGWWVFZSOB-JTQLQIEISA-N 0 0 185.267 1.494 10 30 ADEERN C=CCC[C@](C)([NH2+]C1CC1)C(=O)[O-] 132089989 573208728 /nfs/dbraw/zinc/20/87/28/573208728.db2.gz SDCYUYJPPOLJJO-JTQLQIEISA-N 0 0 183.251 1.548 10 30 ADEERN CC[C@]1(O)CCCC[C@H]1CC#CCO 238312141 573208730 /nfs/dbraw/zinc/20/87/30/573208730.db2.gz UITYRJZTDNCPFY-RYUDHWBXSA-N 0 0 196.290 1.704 10 30 ADEERN CC[C@]12CCC(=O)C=C1C=CC2=O 238313289 573208777 /nfs/dbraw/zinc/20/87/77/573208777.db2.gz ZOSCGDSKJLVVMP-NSHDSACASA-N 0 0 176.215 1.811 10 30 ADEERN CNC1=CC(=O)CC(C)(C)[C@H]1C#N 238312801 573208796 /nfs/dbraw/zinc/20/87/96/573208796.db2.gz YIYXGTUZKAUYMT-QMMMGPOBSA-N 0 0 178.235 1.228 10 30 ADEERN CCO[P@@]1(=O)C=CC(O)=C1 238313003 573208805 /nfs/dbraw/zinc/20/88/05/573208805.db2.gz PPUMXXQDCDKYJN-JTQLQIEISA-N 0 0 160.109 1.397 10 30 ADEERN CN1CCc2c(CC=O)cccc21 257970478 573208851 /nfs/dbraw/zinc/20/88/51/573208851.db2.gz DIXFZDWDMXUHNP-UHFFFAOYSA-N 0 0 175.231 1.420 10 30 ADEERN CC[C@H](O)[C@H](C#N)C(C)C 238312643 573208856 /nfs/dbraw/zinc/20/88/56/573208856.db2.gz QNORVWONPXKQRO-SFYZADRCSA-N 0 0 141.214 1.553 10 30 ADEERN Cc1coc(SC[C@]2(C)CO2)n1 235936295 573208863 /nfs/dbraw/zinc/20/88/63/573208863.db2.gz AYLDYDCJYZAQCP-QMMMGPOBSA-N 0 0 185.248 1.864 10 30 ADEERN CN[C@@H](C=O)c1cc(F)ccc1OC 259376198 573208869 /nfs/dbraw/zinc/20/88/69/573208869.db2.gz LRVMNEDPXZAQLK-VIFPVBQESA-N 0 0 197.209 1.294 10 30 ADEERN C=CCC[C@](C)(NC1CC1)C(=O)OC 132093784 573208933 /nfs/dbraw/zinc/20/89/33/573208933.db2.gz FMKHAMFSRLOPLK-NSHDSACASA-N 0 0 197.278 1.636 10 30 ADEERN CC(=O)[C@@H](C)C[C@@H](C)C=O 115692725 573208952 /nfs/dbraw/zinc/20/89/52/573208952.db2.gz IJSKPBUWIMRMBW-RQJHMYQMSA-N 0 0 142.198 1.437 10 30 ADEERN C=CCC[C@](C)(NC)C(=O)OC 132092035 573208955 /nfs/dbraw/zinc/20/89/55/573208955.db2.gz FMLTVNPNDFJBIP-VIFPVBQESA-N 0 0 171.240 1.104 10 30 ADEERN CC[C@@]12CCC(=O)C=C1NC(=O)CC2 238313351 573208981 /nfs/dbraw/zinc/20/89/81/573208981.db2.gz WKGXNKWZKDCHLQ-NSHDSACASA-N 0 0 193.246 1.540 10 30 ADEERN CC(=O)C[C@@H](C)[C@H](C)C=O 115694076 573208985 /nfs/dbraw/zinc/20/89/85/573208985.db2.gz SXAPTJAXAHVKHV-RNFRBKRXSA-N 0 0 142.198 1.437 10 30 ADEERN C=CCC[C@](C)([NH2+]C)C(=O)[O-] 132088349 573209089 /nfs/dbraw/zinc/20/90/89/573209089.db2.gz FIKAPMGCJIDKHW-QMMMGPOBSA-N 0 0 157.213 1.015 10 30 ADEERN CC(=O)[C@@H](C)C[C@H](C)C=O 115692722 573209188 /nfs/dbraw/zinc/20/91/88/573209188.db2.gz IJSKPBUWIMRMBW-BQBZGAKWSA-N 0 0 142.198 1.437 10 30 ADEERN N#CCC(=O)C1(C(F)F)CC1 115676830 573209211 /nfs/dbraw/zinc/20/92/11/573209211.db2.gz DAIWGUDPLIUWPT-UHFFFAOYSA-N 0 0 159.135 1.514 10 30 ADEERN OC[C@H](CS)c1cccc(F)c1 257964802 573209228 /nfs/dbraw/zinc/20/92/28/573209228.db2.gz BMRJEDLIKDYEFB-MRVPVSSYSA-N 0 0 186.251 1.831 10 30 ADEERN CC(=O)c1cccc(C[C@@H](N)C#N)c1 259603547 573209251 /nfs/dbraw/zinc/20/92/51/573209251.db2.gz FIVRVEFLDTYAMU-LLVKDONJSA-N 0 0 188.230 1.283 10 30 ADEERN CC[C@H](C#N)[C@@H](NC)c1ccccn1 259376396 573209266 /nfs/dbraw/zinc/20/92/66/573209266.db2.gz VMPLLYBPWKVYHW-MWLCHTKSSA-N 0 0 189.262 1.892 10 30 ADEERN N#Cc1n[nH]c2c1CCc1oncc1-2 259603531 573209288 /nfs/dbraw/zinc/20/92/88/573209288.db2.gz FISMRHOGVKWBSI-UHFFFAOYSA-N 0 0 186.174 1.035 10 30 ADEERN C/C=C\C(=O)OCCCSCC#N 308308508 573209304 /nfs/dbraw/zinc/20/93/04/573209304.db2.gz PPIHPULNFMJLQU-RQOWECAXSA-N 0 0 199.275 1.753 10 30 ADEERN C=C=CCNC1=CC(=O)CC1 104707579 573209308 /nfs/dbraw/zinc/20/93/08/573209308.db2.gz KBJWJBDXRVCBRA-UHFFFAOYSA-N 0 0 149.193 1.164 10 30 ADEERN C[C@H]1CCCN(C(=O)N[C@H](C)C#N)C1 85966092 573213285 /nfs/dbraw/zinc/21/32/85/573213285.db2.gz NHVZMNAXLLYWHG-DTWKUNHWSA-N 0 0 195.266 1.340 10 30 ADEERN CC[C@H](C#N)NC(=O)N1CCCCC1 85962258 573213293 /nfs/dbraw/zinc/21/32/93/573213293.db2.gz BPODVTLSOZYGDM-SECBINFHSA-N 0 0 195.266 1.484 10 30 ADEERN C[C@]12C(=O)C=C[C@@]1(C)[C@H](C#N)CC2=O 73817530 573213314 /nfs/dbraw/zinc/21/33/14/573213314.db2.gz HOSXRQFMDQOENL-BKDNQFJXSA-N 0 0 189.214 1.250 10 30 ADEERN CC[C@@H](C#N)[C@@H](NC)c1ccccn1 259376392 573212580 /nfs/dbraw/zinc/21/25/80/573212580.db2.gz VMPLLYBPWKVYHW-GXSJLCMTSA-N 0 0 189.262 1.892 10 30 ADEERN C=CC[C@@H]1C[C@H](C)NC1=O 104710517 573212603 /nfs/dbraw/zinc/21/26/03/573212603.db2.gz CVKPCTQKSWRUGE-NKWVEPMBSA-N 0 0 139.198 1.087 10 30 ADEERN CCN(C)C(=O)N1CCCC[C@@H]1C#N 85966304 573212604 /nfs/dbraw/zinc/21/26/04/573212604.db2.gz CGUCUSNXMOHSHM-SECBINFHSA-N 0 0 195.266 1.436 10 30 ADEERN C=CCC[C@@](C)([NH2+]CC=C)C(=O)[O-] 132105814 573212609 /nfs/dbraw/zinc/21/26/09/573212609.db2.gz ZNYNIFVGBIGYCW-SNVBAGLBSA-N 0 0 183.251 1.572 10 30 ADEERN C[C@@H](C#N)NC(=O)N1CCC[C@@H](C)C1 85966073 573213345 /nfs/dbraw/zinc/21/33/45/573213345.db2.gz NHVZMNAXLLYWHG-BDAKNGLRSA-N 0 0 195.266 1.340 10 30 ADEERN COc1c(O)cc([C@H](C)O)cc1C#N 257971155 573212630 /nfs/dbraw/zinc/21/26/30/573212630.db2.gz CXHIEHDVECSSJU-LURJTMIESA-N 0 0 193.202 1.326 10 30 ADEERN CC(C)NC1=CCCC1=O 104713562 573212650 /nfs/dbraw/zinc/21/26/50/573212650.db2.gz JJTVABMWZHGLSY-UHFFFAOYSA-N 0 0 139.198 1.231 10 30 ADEERN CC(=O)[C@@H](C)[C@H](C)CC=O 115692469 573212715 /nfs/dbraw/zinc/21/27/15/573212715.db2.gz MVWODSBYNAHSCJ-RQJHMYQMSA-N 0 0 142.198 1.437 10 30 ADEERN Cc1noc([C@@H]2C[C@@H]2C#N)n1 235968472 573212732 /nfs/dbraw/zinc/21/27/32/573212732.db2.gz NRHUOJGUKMFYAL-PHDIDXHHSA-N 0 0 149.153 1.005 10 30 ADEERN CC(C)[C@H](C#N)NC(=O)N1CCCC1 85960782 573212742 /nfs/dbraw/zinc/21/27/42/573212742.db2.gz SQMHZOGZYOCUSO-VIFPVBQESA-N 0 0 195.266 1.340 10 30 ADEERN C#C[C@H](C)N[C@@H](C)c1nccnc1C 235533451 573212754 /nfs/dbraw/zinc/21/27/54/573212754.db2.gz QPINUJSAOXJJJX-WPRPVWTQSA-N 0 0 189.262 1.457 10 30 ADEERN C#CCCC(=O)N(OC)[C@H](C)CC 308308887 573212765 /nfs/dbraw/zinc/21/27/65/573212765.db2.gz PYFRGUVAEQRTFW-SECBINFHSA-N 0 0 183.251 1.588 10 30 ADEERN C=C[C@@H](C)OC(=O)CCCOCC 308308971 573212767 /nfs/dbraw/zinc/21/27/67/573212767.db2.gz PXEZCUWUVCPWEC-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN C[C@H]1CCCN(C(=O)N[C@@H](C)C#N)C1 85966078 573212794 /nfs/dbraw/zinc/21/27/94/573212794.db2.gz NHVZMNAXLLYWHG-IUCAKERBSA-N 0 0 195.266 1.340 10 30 ADEERN O=CCCc1cccc2c1COC2 257972766 573212825 /nfs/dbraw/zinc/21/28/25/573212825.db2.gz IQHMEBULYJSDKW-UHFFFAOYSA-N 0 0 176.215 1.848 10 30 ADEERN N#C[C@@H](NC(=O)N1CCCC1)C1CC1 85960788 573212845 /nfs/dbraw/zinc/21/28/45/573212845.db2.gz MEUATWLAVQWVKV-SECBINFHSA-N 0 0 193.250 1.094 10 30 ADEERN CO/C=C/C(=O)C(C)C 115684674 573212934 /nfs/dbraw/zinc/21/29/34/573212934.db2.gz PKXGXOKZMDITQP-SNAWJCMRSA-N 0 0 128.171 1.372 10 30 ADEERN CC[C@H](C#N)[C@H](NC)c1ccccn1 259376394 573212984 /nfs/dbraw/zinc/21/29/84/573212984.db2.gz VMPLLYBPWKVYHW-KOLCDFICSA-N 0 0 189.262 1.892 10 30 ADEERN O[C@H](CS)c1ccccc1F 257971994 573213066 /nfs/dbraw/zinc/21/30/66/573213066.db2.gz BYTNURFVAMNSRU-MRVPVSSYSA-N 0 0 172.224 1.789 10 30 ADEERN CCO[P@H](=O)CCC#N 238307362 573213086 /nfs/dbraw/zinc/21/30/86/573213086.db2.gz RCDOIKNBTFKIRO-UHFFFAOYSA-N 0 0 147.114 1.411 10 30 ADEERN C=CCOCCNC(=O)/C(C)=C/C 308309148 573213087 /nfs/dbraw/zinc/21/30/87/573213087.db2.gz QBWJCGFFENBKMG-WEVVVXLNSA-N 0 0 183.251 1.271 10 30 ADEERN Cc1cccc2c1C[C@@H](C=O)N2C 257971301 573213091 /nfs/dbraw/zinc/21/30/91/573213091.db2.gz AAYBECXQTKPRMJ-VIFPVBQESA-N 0 0 175.231 1.555 10 30 ADEERN C#CCN(C)c1ncccc1[C@H](C)O 235539193 573213094 /nfs/dbraw/zinc/21/30/94/573213094.db2.gz ADZUEBUFKDSXLG-VIFPVBQESA-N 0 0 190.246 1.204 10 30 ADEERN C[C@H](C=O)[C@@H](C)CC=O 115694258 573213096 /nfs/dbraw/zinc/21/30/96/573213096.db2.gz TWYNGQBEEVFDJH-NKWVEPMBSA-N 0 0 128.171 1.047 10 30 ADEERN N#CCNC(=O)N1CCCCCC1 85963927 573213100 /nfs/dbraw/zinc/21/31/00/573213100.db2.gz DDRZPHJFHYCMAX-UHFFFAOYSA-N 0 0 181.239 1.096 10 30 ADEERN CC[C@@](C)(C#N)NC(=O)N1CCCC1 85960720 573213109 /nfs/dbraw/zinc/21/31/09/573213109.db2.gz AMESBRUKPLHSLM-JTQLQIEISA-N 0 0 195.266 1.484 10 30 ADEERN N#Cc1cc2c(N)ccc(N)c2s1 306573961 573213115 /nfs/dbraw/zinc/21/31/15/573213115.db2.gz BSSBBUBJDRBKCC-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN Cc1ncc(-n2cccc2C#N)cn1 259376612 573213149 /nfs/dbraw/zinc/21/31/49/573213149.db2.gz HSLYJKLTSXWZMC-UHFFFAOYSA-N 0 0 184.202 1.447 10 30 ADEERN COc1c(C#N)cc(C)c(C)c1O 257971473 573213170 /nfs/dbraw/zinc/21/31/70/573213170.db2.gz IJYFBVZYSCCMRR-UHFFFAOYSA-N 0 0 177.203 1.889 10 30 ADEERN CC(=O)[C@@H](C)CCCC=O 115687942 573213225 /nfs/dbraw/zinc/21/32/25/573213225.db2.gz DPRKNAHAXBMOGR-ZETCQYMHSA-N 0 0 142.198 1.581 10 30 ADEERN CC(C)c1nc(C#N)nc2[nH]ccc12 259382574 573225405 /nfs/dbraw/zinc/22/54/05/573225405.db2.gz PDKJMKXQCSZKTR-UHFFFAOYSA-N 0 0 186.218 1.953 10 30 ADEERN C#CCOC(=O)[C@@H]1CCC[C@@H]1SC 308312704 573225436 /nfs/dbraw/zinc/22/54/36/573225436.db2.gz TWVNCRDDLFRDNC-BDAKNGLRSA-N 0 0 198.287 1.695 10 30 ADEERN C[C@H]1C[C@](N)(C#N)CC[C@H]1C 82837999 573225454 /nfs/dbraw/zinc/22/54/54/573225454.db2.gz HSIVHQLUXOUPOE-VGMNWLOBSA-N 0 0 152.241 1.664 10 30 ADEERN C[C@@H]1CN([C@@H](C)C#N)C[C@H]1C 86009950 573224747 /nfs/dbraw/zinc/22/47/47/573224747.db2.gz USCNHVWMNPFXSA-HLTSFMKQSA-N 0 0 152.241 1.486 10 30 ADEERN CC(C)Cc1cc(C#N)c(O)cn1 258594849 573224767 /nfs/dbraw/zinc/22/47/67/573224767.db2.gz MPWNBEHZBOIZOT-UHFFFAOYSA-N 0 0 176.219 1.857 10 30 ADEERN CC[C@@H](C#N)CNc1cc[nH]c1 259038330 573224803 /nfs/dbraw/zinc/22/48/03/573224803.db2.gz RCVFJLDEKQASIN-QMMMGPOBSA-N 0 0 163.224 1.976 10 30 ADEERN N#CC[C@H](N)c1ccc2ncoc2c1 259038949 573224837 /nfs/dbraw/zinc/22/48/37/573224837.db2.gz KLCUQZBEHCVYNT-QMMMGPOBSA-N 0 0 187.202 1.741 10 30 ADEERN CN[C@]1(C#N)CC[C@@H](C)[C@@H](C)C1 82838010 573224863 /nfs/dbraw/zinc/22/48/63/573224863.db2.gz ZPTBEBMBIBXWPE-KXUCPTDWSA-N 0 0 166.268 1.924 10 30 ADEERN C=CC[C@@]1(CC)CNC(=O)OC1 238309263 573224897 /nfs/dbraw/zinc/22/48/97/573224897.db2.gz ZURMANODGCSHMR-VIFPVBQESA-N 0 0 169.224 1.699 10 30 ADEERN CC[C@H](C)[C@H](C#N)NC(=O)CC1CC1 259382181 573224913 /nfs/dbraw/zinc/22/49/13/573224913.db2.gz KDLWCKPTIUBLDL-WPRPVWTQSA-N 0 0 194.278 1.841 10 30 ADEERN C#CCN[C@]1(C#N)CC[C@@H](C)[C@@H](C)C1 82838178 573224967 /nfs/dbraw/zinc/22/49/67/573224967.db2.gz UBOZJRQAPQREGW-GRYCIOLGSA-N 0 0 190.290 1.928 10 30 ADEERN CN1C[C@H](C#N)C[C@@]12CCCCO2 238320788 573225016 /nfs/dbraw/zinc/22/50/16/573225016.db2.gz LCJNVQIABFCGJP-UWVGGRQHSA-N 0 0 180.251 1.358 10 30 ADEERN CC[C@H](C#N)N1C[C@@H](C)[C@H](C)C1 86009945 573225020 /nfs/dbraw/zinc/22/50/20/573225020.db2.gz ZSUUKEFTFDCXKQ-OPRDCNLKSA-N 0 0 166.268 1.876 10 30 ADEERN CN=C(NC(C)C)C(F)(F)F 238320682 573225042 /nfs/dbraw/zinc/22/50/42/573225042.db2.gz PSVVZHPIQUJZFU-UHFFFAOYSA-N 0 0 168.162 1.575 10 30 ADEERN CC[C@H](/C(N)=N/O)[NH+]1C[C@@H](C)[C@H](C)C1 86014836 573225141 /nfs/dbraw/zinc/22/51/41/573225141.db2.gz MFNGSGUWNBEZDN-IWSPIJDZSA-N 0 0 199.298 1.099 10 30 ADEERN CC(C)(C)OCN1CCCC[C@H]1C=O 308520221 573225147 /nfs/dbraw/zinc/22/51/47/573225147.db2.gz XIRDYFGHWQYJFE-JTQLQIEISA-N 0 0 199.294 1.812 10 30 ADEERN CN=C(NC#N)N(C)c1ccccc1 238320652 573225167 /nfs/dbraw/zinc/22/51/67/573225167.db2.gz XLOQEBCPXKFAQQ-UHFFFAOYSA-N 0 0 188.234 1.179 10 30 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0 152.241 1.664 10 30 ADEERN N#CCC(=O)CC[C@@H]1CCOC1 238635128 573239819 /nfs/dbraw/zinc/23/98/19/573239819.db2.gz QZYUZUOMQRZHEJ-MRVPVSSYSA-N 0 0 167.208 1.286 10 30 ADEERN C=C[C@@H]1CCOC(=O)C1 139915487 573239825 /nfs/dbraw/zinc/23/98/25/573239825.db2.gz DPTJFTFDPACGGJ-ZCFIWIBFSA-N 0 0 126.155 1.126 10 30 ADEERN C[C@@H](C=O)NC(=O)c1ccc(F)cc1 115987572 573239874 /nfs/dbraw/zinc/23/98/74/573239874.db2.gz LOHCPSHSSKGUBM-ZETCQYMHSA-N 0 0 195.193 1.143 10 30 ADEERN C#C[C@@](O)(CCCCCC)[C@@H](C)CO 308528463 573239882 /nfs/dbraw/zinc/23/98/82/573239882.db2.gz BRVNYFACXQECFV-NWDGAFQWSA-N 0 0 198.306 1.950 10 30 ADEERN CC[C@H](O)[C@H]1CC(=O)C=C(C)O1 238314741 573239901 /nfs/dbraw/zinc/23/99/01/573239901.db2.gz PVPQHSMNUKMLBM-DTWKUNHWSA-N 0 0 170.208 1.019 10 30 ADEERN C#C[C@](O)(CCCCCC)[C@@H](C)CO 308528464 573239906 /nfs/dbraw/zinc/23/99/06/573239906.db2.gz BRVNYFACXQECFV-RYUDHWBXSA-N 0 0 198.306 1.950 10 30 ADEERN COc1ccc(N(C)C)cc1CC#N 257977253 573247096 /nfs/dbraw/zinc/24/70/96/573247096.db2.gz DMRLHVOYJUYIDX-UHFFFAOYSA-N 0 0 190.246 1.827 10 30 ADEERN C#CCC[C@@H]1C[C@H](O)[C@@H]2OC[C@H](C)[C@@H]12 211618725 573247104 /nfs/dbraw/zinc/24/71/04/573247104.db2.gz BFYMCBXULHKUSE-OSUNSFLBSA-N 0 0 194.274 1.432 10 30 ADEERN C=C(CC)Cn1ccc([C@@H](C)O)n1 308322024 573247132 /nfs/dbraw/zinc/24/71/32/573247132.db2.gz ZHQWDBDDCSLZBF-SECBINFHSA-N 0 0 180.251 1.903 10 30 ADEERN CC[C@H](C)C=NOCC(=O)N(C)C 308323035 573247154 /nfs/dbraw/zinc/24/71/54/573247154.db2.gz ZWKVHTPIYKJQRV-QMMMGPOBSA-N 0 0 186.255 1.123 10 30 ADEERN CC(C)(C)CCCOC[C@@H](N)C#N 308322238 573247826 /nfs/dbraw/zinc/24/78/26/573247826.db2.gz CDWLDLREVOXAJZ-VIFPVBQESA-N 0 0 184.283 1.680 10 30 ADEERN CC[C@@H](C)CN=Nc1cncnc1 308321765 573247217 /nfs/dbraw/zinc/24/72/17/573247217.db2.gz YZSFGQSSWPYKET-MRVPVSSYSA-N 0 0 178.239 1.920 10 30 ADEERN CC(C)/C=C/C#CCO 197782863 573247219 /nfs/dbraw/zinc/24/72/19/573247219.db2.gz RTELCBMNXVCLKE-GQCTYLIASA-N 0 0 124.183 1.194 10 30 ADEERN CC(C)CCCN(CC#N)CC#N 308321655 573247252 /nfs/dbraw/zinc/24/72/52/573247252.db2.gz BPMCKISMQMQWDQ-UHFFFAOYSA-N 0 0 179.267 1.772 10 30 ADEERN C=CCSCC(=O)NCC1(C)CC1 308321929 573247257 /nfs/dbraw/zinc/24/72/57/573247257.db2.gz BVEVRCZVHLJNRF-UHFFFAOYSA-N 0 0 199.319 1.822 10 30 ADEERN N#C[N-]C(=O)C1([NH3+])CCCCC1 86076179 573247259 /nfs/dbraw/zinc/24/72/59/573247259.db2.gz SQQPADPGECESRX-UHFFFAOYSA-N 0 0 167.212 1.086 10 30 ADEERN C[C@@H]1CCC[C@@]([NH3+])(C(=O)[N-]C#N)C1 86075919 573247271 /nfs/dbraw/zinc/24/72/71/573247271.db2.gz ISBNTTUPVJPVHM-APPZFPTMSA-N 0 0 181.239 1.332 10 30 ADEERN COc1ccc2c(c1)CC[C@H](C#N)N2 259390445 573247302 /nfs/dbraw/zinc/24/73/02/573247302.db2.gz AJHKIYZGYJZOHK-SECBINFHSA-N 0 0 188.230 1.945 10 30 ADEERN CC[C@H](C#N)[C@H](N)c1ccccn1 259390448 573247347 /nfs/dbraw/zinc/24/73/47/573247347.db2.gz LKOFYXHNXLGMIQ-SCZZXKLOSA-N 0 0 175.235 1.631 10 30 ADEERN CC#CCOC(=O)C[C@H]1CCCO1 308321901 573247380 /nfs/dbraw/zinc/24/73/80/573247380.db2.gz BTPDANSIINGHGE-SECBINFHSA-N 0 0 182.219 1.122 10 30 ADEERN N#C[N-]C(=O)[C@H](C[NH3+])c1ccccc1 86075983 573247381 /nfs/dbraw/zinc/24/73/81/573247381.db2.gz XGSAWABCTZWKST-SECBINFHSA-N 0 0 189.218 1.166 10 30 ADEERN CC(C)N(CCC#N)[C@H]1CCCC1=O 50153534 573247382 /nfs/dbraw/zinc/24/73/82/573247382.db2.gz VYHWXGMIVDZZNU-JTQLQIEISA-N 0 0 194.278 1.732 10 30 ADEERN CNC1=C(C(C)=O)c2ccccc2C1 238317564 573247385 /nfs/dbraw/zinc/24/73/85/573247385.db2.gz XUAWSCPHTJOIJN-UHFFFAOYSA-N 0 0 187.242 1.762 10 30 ADEERN CC(=NNC[C@H](C)CO)C1CCC1 308322826 573247400 /nfs/dbraw/zinc/24/74/00/573247400.db2.gz CQRLALSEPVGRNT-QMMMGPOBSA-N 0 0 184.283 1.380 10 30 ADEERN C=C(C)CC[C@@H](O)[C@H](C)O 235554829 573247407 /nfs/dbraw/zinc/24/74/07/573247407.db2.gz ZKDFIKZVXYFTQM-JGVFFNPUSA-N 0 0 144.214 1.084 10 30 ADEERN CCN(C[C@H](C)C#N)[C@@H]1CCCC1=O 50153193 573247432 /nfs/dbraw/zinc/24/74/32/573247432.db2.gz NFNWVVGGTNPJKZ-NXEZZACHSA-N 0 0 194.278 1.590 10 30 ADEERN O=CCN(Cc1ccsc1)C1CC1 50147282 573247454 /nfs/dbraw/zinc/24/74/54/573247454.db2.gz BDWZCXZJJCNRTA-UHFFFAOYSA-N 0 0 195.287 1.911 10 30 ADEERN CCOC1=C(C)C(=O)C[C@H]1C 238316652 573247486 /nfs/dbraw/zinc/24/74/86/573247486.db2.gz JDWNLNUVMNBONU-ZCFIWIBFSA-N 0 0 154.209 1.906 10 30 ADEERN COC(=O)C1CC2(CC(C#N)C2)C1 238317273 573247510 /nfs/dbraw/zinc/24/75/10/573247510.db2.gz MGQPTMJLHWTTSW-UHFFFAOYSA-N 0 0 179.219 1.489 10 30 ADEERN CC(C)n1ccc(C[C@H](C#N)CO)n1 82867088 573247562 /nfs/dbraw/zinc/24/75/62/573247562.db2.gz DBYYWVMWZDEZNY-SECBINFHSA-N 0 0 193.250 1.139 10 30 ADEERN C=CC[C@H](C)[C@H](NN)[C@@H]1C[C@@H]1OC 715732065 573247569 /nfs/dbraw/zinc/24/75/69/573247569.db2.gz IQURGRGVMRCMBX-JXUBOQSCSA-N 0 0 184.283 1.065 10 30 ADEERN C=C(C)CC(=O)NC[C@](C)(O)CC 308321987 573247623 /nfs/dbraw/zinc/24/76/23/573247623.db2.gz ZFVGPPQTIJCJMW-SNVBAGLBSA-N 0 0 185.267 1.230 10 30 ADEERN CCN(CCC#N)[C@H]1CCCCC1=O 50148532 573247627 /nfs/dbraw/zinc/24/76/27/573247627.db2.gz FRIFXNYLWGRWHR-JTQLQIEISA-N 0 0 194.278 1.734 10 30 ADEERN CNC(=O)c1ccc(C#N)cc1Cl 116123046 573247671 /nfs/dbraw/zinc/24/76/71/573247671.db2.gz GOSCIVSDMQUJIN-UHFFFAOYSA-N 0 0 194.621 1.571 10 30 ADEERN CCOC1=C(C)C(=O)C[C@@H]1C 238316639 573247715 /nfs/dbraw/zinc/24/77/15/573247715.db2.gz JDWNLNUVMNBONU-LURJTMIESA-N 0 0 154.209 1.906 10 30 ADEERN C=C[C@H](NN)c1ccnc(C)c1 235748385 573247731 /nfs/dbraw/zinc/24/77/31/573247731.db2.gz CBUAJDPQLIIEGA-VIFPVBQESA-N 0 0 163.224 1.080 10 30 ADEERN C=C(C)COC(=O)c1ccn(C)c1 308322213 573247797 /nfs/dbraw/zinc/24/77/97/573247797.db2.gz CDEZAKAOSWCHCS-UHFFFAOYSA-N 0 0 179.219 1.758 10 30 ADEERN C[C@@H]1CCC(=O)N1CCC[C@@H]1CO1 308326119 573251559 /nfs/dbraw/zinc/25/15/59/573251559.db2.gz GCYBTBLLDSTPND-RKDXNWHRSA-N 0 0 183.251 1.176 10 30 ADEERN O=C[C@@H]1C[C@H]1c1ccccc1O 258611122 573251560 /nfs/dbraw/zinc/25/15/60/573251560.db2.gz VTTRZUGZCFKOLV-IONNQARKSA-N 0 0 162.188 1.695 10 30 ADEERN C=C[C@H](C)n1ccnc1C=O 223942398 573251564 /nfs/dbraw/zinc/25/15/64/573251564.db2.gz MFQQKTDJPGXCBC-ZETCQYMHSA-N 0 0 150.181 1.443 10 30 ADEERN C[C@H]1CCC(=O)N1CCC[C@@H]1CO1 308326117 573251569 /nfs/dbraw/zinc/25/15/69/573251569.db2.gz GCYBTBLLDSTPND-DTWKUNHWSA-N 0 0 183.251 1.176 10 30 ADEERN C=C/C=C/C#CC#CC#C/C=C/CO 205355819 573251629 /nfs/dbraw/zinc/25/16/29/573251629.db2.gz OHERCADPJNOCBH-NEVCXRMESA-N 0 0 182.222 1.287 10 30 ADEERN C/C(=N\N(C)C)c1ccccc1O 105261707 573251638 /nfs/dbraw/zinc/25/16/38/573251638.db2.gz KALUQYQAFFEUHX-DHZHZOJOSA-N 0 0 178.235 1.678 10 30 ADEERN C[C@@H]1CC[C@]1(C)C=O 116143418 573251646 /nfs/dbraw/zinc/25/16/46/573251646.db2.gz XOZNOMIRJFUXAB-RNFRBKRXSA-N 0 0 112.172 1.622 10 30 ADEERN C[C@@H]1CCC(=O)N1CCC[C@H]1CO1 308326116 573251649 /nfs/dbraw/zinc/25/16/49/573251649.db2.gz GCYBTBLLDSTPND-BDAKNGLRSA-N 0 0 183.251 1.176 10 30 ADEERN C=CC[C@H](C)[C@@H](COCC1CC1)NN 715742252 573251679 /nfs/dbraw/zinc/25/16/79/573251679.db2.gz YGMUYRVAEJRGBO-GXSJLCMTSA-N 0 0 198.310 1.457 10 30 ADEERN C[C@H]1CCC(=O)N1CCC[C@H]1CO1 308326118 573251703 /nfs/dbraw/zinc/25/17/03/573251703.db2.gz GCYBTBLLDSTPND-IUCAKERBSA-N 0 0 183.251 1.176 10 30 ADEERN CC[C@@H]1CC[C@H]1C=O 116141999 573251715 /nfs/dbraw/zinc/25/17/15/573251715.db2.gz LMRWHMRXEOSHOM-RQJHMYQMSA-N 0 0 112.172 1.622 10 30 ADEERN Cc1cc(CC#N)c(F)c(O)c1O 257978976 573251718 /nfs/dbraw/zinc/25/17/18/573251718.db2.gz JJHBVCKMXHPTAJ-UHFFFAOYSA-N 0 0 181.166 1.611 10 30 ADEERN Cc1cc(-c2ccn(O)c2C#N)n[nH]1 259391828 573251724 /nfs/dbraw/zinc/25/17/24/573251724.db2.gz AMPLQIVXTHTGPH-UHFFFAOYSA-N 0 0 188.190 1.296 10 30 ADEERN C/C=C\C(=O)[C@@H](C)COC 205297618 573251740 /nfs/dbraw/zinc/25/17/40/573251740.db2.gz WDUJWJKKSGKLMJ-MJSGSUOKSA-N 0 0 142.198 1.414 10 30 ADEERN O/N=C/c1cccc(/C=N/O)c1 105270660 573251765 /nfs/dbraw/zinc/25/17/65/573251765.db2.gz ASXTXOMUMSZVPY-NXZHAISVSA-N 0 0 164.164 1.303 10 30 ADEERN COc1nn(C)c(C#N)c1C1CC1 259391575 573251801 /nfs/dbraw/zinc/25/18/01/573251801.db2.gz JANBPKPXXSEGGD-UHFFFAOYSA-N 0 0 177.207 1.178 10 30 ADEERN C[C@@H](C(=O)[N-]C#N)[NH+]1[C@H](C)CC[C@H]1C 86077124 573251875 /nfs/dbraw/zinc/25/18/75/573251875.db2.gz WYQJDUXAWAUKOX-HLTSFMKQSA-N 0 0 195.266 1.685 10 30 ADEERN C=CC[C@@H](C)[C@H](COC1CCC1)NN 715741956 573251887 /nfs/dbraw/zinc/25/18/87/573251887.db2.gz WYAHCLPOROLGHL-KOLCDFICSA-N 0 0 198.310 1.600 10 30 ADEERN C[C@H]1CC[C@]1(C)C=O 116143420 573251897 /nfs/dbraw/zinc/25/18/97/573251897.db2.gz XOZNOMIRJFUXAB-NKWVEPMBSA-N 0 0 112.172 1.622 10 30 ADEERN COC(=O)N[C@@H]1CC[C@H]1CC#N 238317804 573251970 /nfs/dbraw/zinc/25/19/70/573251970.db2.gz YPKBHNFYDGZXSC-NKWVEPMBSA-N 0 0 168.196 1.035 10 30 ADEERN COCCON=CC(C)(C)COC 308328192 573251985 /nfs/dbraw/zinc/25/19/85/573251985.db2.gz GYXCBOUQULVJLQ-UHFFFAOYSA-N 0 0 189.255 1.308 10 30 ADEERN C[C@H]1CCCN1C1=CC(=O)C1 116163990 573251990 /nfs/dbraw/zinc/25/19/90/573251990.db2.gz JUIPZFCYDDQBTP-ZETCQYMHSA-N 0 0 151.209 1.327 10 30 ADEERN N#CCc1ncc([N+](=O)[O-])cc1Cl 236050607 573252025 /nfs/dbraw/zinc/25/20/25/573252025.db2.gz UHBFBEYHFVTBPO-UHFFFAOYSA-N 0 0 197.581 1.709 10 30 ADEERN CN1CC(=O)C(C#N)=C1c1cc[nH]c1 259391627 573252028 /nfs/dbraw/zinc/25/20/28/573252028.db2.gz JBYDGUXUNIMYCM-UHFFFAOYSA-N 0 0 187.202 1.597 10 30 ADEERN O=CCCc1cccc(CO)c1O 258120278 573252062 /nfs/dbraw/zinc/25/20/62/573252062.db2.gz ZXIGEFCTVGXCME-UHFFFAOYSA-N 0 0 180.203 1.016 10 30 ADEERN CCC[C@@H]1C[C@@H]1C=O 116143568 573252142 /nfs/dbraw/zinc/25/21/42/573252142.db2.gz SZZUYHFHJSPLMT-RNFRBKRXSA-N 0 0 112.172 1.622 10 30 ADEERN CC[C@H]1CC[C@@H]1C=O 116141996 573252153 /nfs/dbraw/zinc/25/21/53/573252153.db2.gz LMRWHMRXEOSHOM-NKWVEPMBSA-N 0 0 112.172 1.622 10 30 ADEERN COc1c(F)ccc(CCC=O)c1O 257979393 573252168 /nfs/dbraw/zinc/25/21/68/573252168.db2.gz DQCMBKWAPXFFEF-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN Cc1cc([C@H](CC#N)N(C)C)[nH]n1 259391792 573252178 /nfs/dbraw/zinc/25/21/78/573252178.db2.gz AMDVHSVSPSOCNU-VIFPVBQESA-N 0 0 178.239 1.235 10 30 ADEERN CC(=NNCC1CC1)c1nccs1 308328313 573252221 /nfs/dbraw/zinc/25/22/21/573252221.db2.gz ILXIWFYMWQPUHV-UHFFFAOYSA-N 0 0 195.291 1.867 10 30 ADEERN Cc1cc(O)cc(CCC=O)c1F 257989232 573271066 /nfs/dbraw/zinc/27/10/66/573271066.db2.gz FHMLNYLBSSXBJU-UHFFFAOYSA-N 0 0 182.194 1.971 10 30 ADEERN C=CC[C@H](C)[C@@H](CC)NN 715751611 573271097 /nfs/dbraw/zinc/27/10/97/573271097.db2.gz ZNWJQBRUHNZPFR-JGVFFNPUSA-N 0 0 142.246 1.441 10 30 ADEERN CCc1nc2n(c1C#N)CCCN2 259064232 573271114 /nfs/dbraw/zinc/27/11/14/573271114.db2.gz DXYQSCWZIMIBOJ-UHFFFAOYSA-N 0 0 176.223 1.133 10 30 ADEERN C#CCN(Cc1ncc[nH]1)C1CC1 308339322 573271171 /nfs/dbraw/zinc/27/11/71/573271171.db2.gz PXAJCZRXFUKNLY-UHFFFAOYSA-N 0 0 175.235 1.007 10 30 ADEERN N#Cc1c(C=O)ccc2[nH]cnc12 306881886 573271236 /nfs/dbraw/zinc/27/12/36/573271236.db2.gz MOIQOIQRBBZENY-UHFFFAOYSA-N 0 0 171.159 1.247 10 30 ADEERN COc1cc([O-])c([C@H](C)[NH3+])cc1C#N 257986941 573271271 /nfs/dbraw/zinc/27/12/71/573271271.db2.gz FDFTYAUHEDWYKY-LURJTMIESA-N 0 0 192.218 1.292 10 30 ADEERN C=C(C)CC1(C(=O)OC)CCOCC1 308535464 573271333 /nfs/dbraw/zinc/27/13/33/573271333.db2.gz RRYSRDRDSOMUQF-UHFFFAOYSA-N 0 0 198.262 1.922 10 30 ADEERN C=CC[C@H](C)[C@@H](CC1CC1)NN 715751179 573271422 /nfs/dbraw/zinc/27/14/22/573271422.db2.gz YCSYKKINWGOUFN-WCBMZHEXSA-N 0 0 168.284 1.831 10 30 ADEERN CCCCC[C@@H](C)OS(C)(=O)=O 142485105 573271460 /nfs/dbraw/zinc/27/14/60/573271460.db2.gz ZFLRDIUZHADLSV-MRVPVSSYSA-N 0 0 194.296 1.931 10 30 ADEERN CC1=CC(=O)CC[C@H]1CCC=O 105585931 573271481 /nfs/dbraw/zinc/27/14/81/573271481.db2.gz ORFVRMYCLRJNAB-SECBINFHSA-N 0 0 166.220 1.891 10 30 ADEERN C[NH2+][C@H](C)c1cc(C#N)c(F)cc1[O-] 238329536 573271487 /nfs/dbraw/zinc/27/14/87/573271487.db2.gz MEBMCEBKTQKNPO-ZCFIWIBFSA-N 0 0 194.209 1.683 10 30 ADEERN C=CC[C@H](C)[C@H](NN)c1cncn1C 715754055 573271515 /nfs/dbraw/zinc/27/15/15/573271515.db2.gz DKRNBLFRGMGHSB-WPRPVWTQSA-N 0 0 194.282 1.137 10 30 ADEERN COC(=O)[C@H]1CC[C@H](C=O)C1(C)C 238329492 573271588 /nfs/dbraw/zinc/27/15/88/573271588.db2.gz 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10 30 ADEERN N#CC1(Nc2ccccc2F)CNC1 86161324 573276451 /nfs/dbraw/zinc/27/64/51/573276451.db2.gz YDGFHYNBPZGPOZ-UHFFFAOYSA-N 0 0 191.209 1.103 10 30 ADEERN COC(=O)[C@@H]1CC=C[C@@H](C)[C@@H]1C=O 238330250 573276460 /nfs/dbraw/zinc/27/64/60/573276460.db2.gz UWQSUPGEZSXZJT-HLTSFMKQSA-N 0 0 182.219 1.187 10 30 ADEERN COc1cc(C#N)cn2nccc12 238330854 573276470 /nfs/dbraw/zinc/27/64/70/573276470.db2.gz DBWNNLBMNOTIBG-UHFFFAOYSA-N 0 0 173.175 1.215 10 30 ADEERN Nc1cccc(C#Cc2c[nH]cn2)c1 401959056 573276481 /nfs/dbraw/zinc/27/64/81/573276481.db2.gz SWOGNYZLUZYKBQ-UHFFFAOYSA-N 0 0 183.214 1.392 10 30 ADEERN COc1cc(C#N)cnc1C(F)F 238330916 573276985 /nfs/dbraw/zinc/27/69/85/573276985.db2.gz KWBQKIAZXCPFGT-UHFFFAOYSA-N 0 0 184.145 1.899 10 30 ADEERN N#Cc1cc2cc3c(cc2[nH]1)NC(=O)C3 259605681 573276505 /nfs/dbraw/zinc/27/65/05/573276505.db2.gz GIUZMJGQMJCZTO-UHFFFAOYSA-N 0 0 197.197 1.534 10 30 ADEERN N#CCCc1ccn2c1COCC2 259605605 573276525 /nfs/dbraw/zinc/27/65/25/573276525.db2.gz GTIGOSHDFAHPOA-UHFFFAOYSA-N 0 0 176.219 1.474 10 30 ADEERN c1cnc(SCCC[C@@H]2CO2)nc1 308339932 573276528 /nfs/dbraw/zinc/27/65/28/573276528.db2.gz QKIKOGNXAODGFK-MRVPVSSYSA-N 0 0 196.275 1.748 10 30 ADEERN CNc1cc([C@@H](N)CC#N)ccn1 238330428 573276529 /nfs/dbraw/zinc/27/65/29/573276529.db2.gz WMUVMJOCNZSFLK-QMMMGPOBSA-N 0 0 176.223 1.037 10 30 ADEERN OC[C@H](CS)c1cccs1 258276245 573276575 /nfs/dbraw/zinc/27/65/75/573276575.db2.gz UXLMTGQQISAIGE-ZCFIWIBFSA-N 0 0 174.290 1.754 10 30 ADEERN C[C@H](C=NN[C@H](C)CO)C(C)(C)C 308339944 573276609 /nfs/dbraw/zinc/27/66/09/573276609.db2.gz QKSOHTTXDVAKBP-RKDXNWHRSA-N 0 0 186.299 1.625 10 30 ADEERN O=C[C@H](O)c1cc(F)ccc1F 116394244 573276651 /nfs/dbraw/zinc/27/66/51/573276651.db2.gz PZLVQEJPXLKLDU-QMMMGPOBSA-N 0 0 172.130 1.197 10 30 ADEERN COC(C)(C)[C@H]1CCC=CC1=O 238330832 573276676 /nfs/dbraw/zinc/27/66/76/573276676.db2.gz VFDUCKAVCATBNT-QMMMGPOBSA-N 0 0 168.236 1.947 10 30 ADEERN Cc1ccccc1C[C@H](O)C=O 116393770 573276782 /nfs/dbraw/zinc/27/67/82/573276782.db2.gz MSVVBUBKFAQQJZ-JTQLQIEISA-N 0 0 164.204 1.097 10 30 ADEERN C=CC[C@H](C)[C@@H](NN)[C@@H]1CCCOC1 715756447 573276788 /nfs/dbraw/zinc/27/67/88/573276788.db2.gz IVEWNFZIHAWUGI-HBNTYKKESA-N 0 0 198.310 1.457 10 30 ADEERN C=CC[C@H](C)[C@H](NN)[C@@H]1CCO[C@H]1C 715756389 573276810 /nfs/dbraw/zinc/27/68/10/573276810.db2.gz ITDVDMBRYVOCAE-MMWGEVLESA-N 0 0 198.310 1.456 10 30 ADEERN CC1=NN(CCC#N)C(=O)C1C 116396733 573276886 /nfs/dbraw/zinc/27/68/86/573276886.db2.gz WVIYLEIOJAEDMR-UHFFFAOYSA-N 0 0 165.196 1.119 10 30 ADEERN Cc1ccc2c(c1)O[C@H](CC=O)C2 258275787 573276928 /nfs/dbraw/zinc/27/69/28/573276928.db2.gz ZGDXYEGRYUJNKE-SNVBAGLBSA-N 0 0 176.215 1.888 10 30 ADEERN N#CC1(Nc2cccc(F)c2)CNC1 86161316 573276948 /nfs/dbraw/zinc/27/69/48/573276948.db2.gz HJZPDJMNKZKPDL-UHFFFAOYSA-N 0 0 191.209 1.103 10 30 ADEERN C=CC[C@H](C)[C@H](NN)[C@@H]1CCO[C@@H]1C 715756414 573276957 /nfs/dbraw/zinc/27/69/57/573276957.db2.gz ITDVDMBRYVOCAE-ZDCRXTMVSA-N 0 0 198.310 1.456 10 30 ADEERN C[C@H]1C[C@](Br)(C#N)CO1 401955802 573291438 /nfs/dbraw/zinc/29/14/38/573291438.db2.gz ZJJHGLBGEVCSFU-WDSKDSINSA-N 0 0 190.040 1.452 10 30 ADEERN C=C1CCC[C@H]2NC(=O)CC[C@@H]12 197025563 573291447 /nfs/dbraw/zinc/29/14/47/573291447.db2.gz XLEQZTLWOFMJOY-DTWKUNHWSA-N 0 0 165.236 1.621 10 30 ADEERN C=C1CCC[C@H]2NC(=O)CC[C@H]12 197025534 573291496 /nfs/dbraw/zinc/29/14/96/573291496.db2.gz XLEQZTLWOFMJOY-RKDXNWHRSA-N 0 0 165.236 1.621 10 30 ADEERN C[C@@](C#N)(CC#N)c1cccc(N)c1 259405121 573291532 /nfs/dbraw/zinc/29/15/32/573291532.db2.gz CDRREAFOWDHWOC-NSHDSACASA-N 0 0 185.230 1.964 10 30 ADEERN C=CCN[C@@H](C(=C)C)C(=O)OCC 158916522 573291577 /nfs/dbraw/zinc/29/15/77/573291577.db2.gz SMYDHGVJXZXFGB-VIFPVBQESA-N 0 0 183.251 1.270 10 30 ADEERN Cc1nc(-n2ccc(N)n2)ccc1C#N 308855519 573291589 /nfs/dbraw/zinc/29/15/89/573291589.db2.gz SUYYNTGAQTVZES-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN C=C1CCC[C@@H]2NC(=O)CC[C@H]12 197025550 573291631 /nfs/dbraw/zinc/29/16/31/573291631.db2.gz XLEQZTLWOFMJOY-BDAKNGLRSA-N 0 0 165.236 1.621 10 30 ADEERN O=C1C=C2CCCC[C@H]12 197027807 573291652 /nfs/dbraw/zinc/29/16/52/573291652.db2.gz WNUJZKUDFDRDEH-ZETCQYMHSA-N 0 0 122.167 1.686 10 30 ADEERN CC[C@@H](C#N)[C@H](NC)c1cc[nH]c1 259406207 573291678 /nfs/dbraw/zinc/29/16/78/573291678.db2.gz XGXFDTRYQQNTGS-WPRPVWTQSA-N 0 0 177.251 1.825 10 30 ADEERN N#Cc1cnnc(Nn2cccc2)c1 306897130 573291703 /nfs/dbraw/zinc/29/17/03/573291703.db2.gz SAXOGBLCCZKIKW-UHFFFAOYSA-N 0 0 185.190 1.025 10 30 ADEERN C=CCC1CSC1 118045403 573291721 /nfs/dbraw/zinc/29/17/21/573291721.db2.gz KPLCEHZNZNXZJO-UHFFFAOYSA-N 0 0 114.213 1.926 10 30 ADEERN C=C(CC(=O)[O-])C[C@@H]1CC[N@@H+](CC)C1 258283980 573291758 /nfs/dbraw/zinc/29/17/58/573291758.db2.gz STJOYYFFTVSICU-JTQLQIEISA-N 0 0 197.278 1.749 10 30 ADEERN N#Cc1ccc2cc(N)sc2c1N 306898592 573291817 /nfs/dbraw/zinc/29/18/17/573291817.db2.gz XQPMZGQXQGGMEK-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN O=C[C@]1(F)CCCSC1 258622524 573291844 /nfs/dbraw/zinc/29/18/44/573291844.db2.gz WWGMVXGWCLKGIG-ZCFIWIBFSA-N 0 0 148.202 1.421 10 30 ADEERN COCc1ccc(C#N)cc1O 238325222 573291889 /nfs/dbraw/zinc/29/18/89/573291889.db2.gz XUYFHOOGWVIVTQ-UHFFFAOYSA-N 0 0 163.176 1.410 10 30 ADEERN CCc1cncc(CCS)n1 238324809 573291955 /nfs/dbraw/zinc/29/19/55/573291955.db2.gz SBXYSRUTUBWBJE-UHFFFAOYSA-N 0 0 168.265 1.511 10 30 ADEERN C=CC[C@@](C)(O)CC/C=C/CO 238443946 573291970 /nfs/dbraw/zinc/29/19/70/573291970.db2.gz HAYJYAFVUDEUJI-DFVUYQKZSA-N 0 0 170.252 1.642 10 30 ADEERN N#Cc1cc(-c2cncs2)no1 259406051 573291974 /nfs/dbraw/zinc/29/19/74/573291974.db2.gz HIDXLXTYYKXAIP-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN C=CC[C@H](C)CC(=O)COC 715758779 573292018 /nfs/dbraw/zinc/29/20/18/573292018.db2.gz SIPRTQGXAFLWSZ-QMMMGPOBSA-N 0 0 156.225 1.804 10 30 ADEERN CC(=O)c1nc2cccc(C#N)c2o1 84767952 573292046 /nfs/dbraw/zinc/29/20/46/573292046.db2.gz XNWHPSQXFWZDFD-UHFFFAOYSA-N 0 0 186.170 1.902 10 30 ADEERN CC1(C)O[C@H]1c1cc[nH]c1 259404146 573292078 /nfs/dbraw/zinc/29/20/78/573292078.db2.gz SGZYATATPYGTMR-ZETCQYMHSA-N 0 0 137.182 1.865 10 30 ADEERN CNC(=O)/N=C(\C)[C@H](C)SC 238335111 573294897 /nfs/dbraw/zinc/29/48/97/573294897.db2.gz ZSOMMPGAKCUOMG-HOITVRGQSA-N 0 0 174.269 1.538 10 30 ADEERN Cc1c[nH]c(=S)cc1C#N 306894036 573294946 /nfs/dbraw/zinc/29/49/46/573294946.db2.gz IWQGXVVQVDAGFO-UHFFFAOYSA-N 0 0 150.206 1.550 10 30 ADEERN COCC[C@]1(C)C=CC(=O)C1 238324781 573294316 /nfs/dbraw/zinc/29/43/16/573294316.db2.gz RZMNEOIXHPHCOI-VIFPVBQESA-N 0 0 154.209 1.558 10 30 ADEERN N#C[C@H]1CCC[C@@H]1SC1COC1 86195204 573294328 /nfs/dbraw/zinc/29/43/28/573294328.db2.gz SGXHHQAPVJGMBM-APPZFPTMSA-N 0 0 183.276 1.811 10 30 ADEERN Cc1ccccc1[C@@H](O)CS 257995711 573294356 /nfs/dbraw/zinc/29/43/56/573294356.db2.gz DMTWOUQLVPDJCK-VIFPVBQESA-N 0 0 168.261 1.958 10 30 ADEERN SCc1nc2ccc(Cl)cn2n1 258621619 573294379 /nfs/dbraw/zinc/29/43/79/573294379.db2.gz URZFRVGPTUMPSO-UHFFFAOYSA-N 0 0 199.666 1.813 10 30 ADEERN COC(=O)c1c(C)cncc1C#N 307033352 573294408 /nfs/dbraw/zinc/29/44/08/573294408.db2.gz SMDPMCNEUUNZCI-UHFFFAOYSA-N 0 0 176.175 1.048 10 30 ADEERN N#Cc1ccc2[nH]cnc2c1N 306894797 573294427 /nfs/dbraw/zinc/29/44/27/573294427.db2.gz LKXIZKNJCUHCAH-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN CNC1=CC(=O)C=C(C(C)(C)C)C1=O 238325181 573294447 /nfs/dbraw/zinc/29/44/47/573294447.db2.gz RXFMNVBNVDYNMI-UHFFFAOYSA-N 0 0 193.246 1.214 10 30 ADEERN C[C@H]1C(C=O)[C@@H]1C 77904274 573294469 /nfs/dbraw/zinc/29/44/69/573294469.db2.gz FPSHSZCTDMOOCM-RFZPGFLSSA-N 0 0 98.145 1.087 10 30 ADEERN Cn1cc(CC2(C#N)CCCC2)nn1 236113507 573294515 /nfs/dbraw/zinc/29/45/15/573294515.db2.gz UKNLFBARMLLQRL-UHFFFAOYSA-N 0 0 190.250 1.442 10 30 ADEERN Cc1ncc(-c2sncc2C#N)o1 74273007 573294523 /nfs/dbraw/zinc/29/45/23/573294523.db2.gz YUEMSXZFBIGIJO-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN COc1c(CCC=O)ccc(C)c1O 257996622 573294541 /nfs/dbraw/zinc/29/45/41/573294541.db2.gz FZYPGOZWZDHKAZ-UHFFFAOYSA-N 0 0 194.230 1.841 10 30 ADEERN C[C@@H]1SCCC1=NNC1CC1 393904586 573294572 /nfs/dbraw/zinc/29/45/72/573294572.db2.gz DWYWSYPVPLLUFX-LURJTMIESA-N 0 0 170.281 1.620 10 30 ADEERN O=C[C@@H](O)c1cnc2ccccc2c1 116563076 573294608 /nfs/dbraw/zinc/29/46/08/573294608.db2.gz CIOZLVGWZKDIEU-LLVKDONJSA-N 0 0 187.198 1.467 10 30 ADEERN C/C=C/[S@+](CC)CC(=O)[O-] 238325113 573294631 /nfs/dbraw/zinc/29/46/31/573294631.db2.gz NSKXEPYYKFOHSK-RXNUUUNCSA-O 0 0 161.246 1.243 10 30 ADEERN CO[C@@H]1OC=C(C(C)=O)[C@H]1C 238340462 573294675 /nfs/dbraw/zinc/29/46/75/573294675.db2.gz RBQNOUKLLYWETK-SVGQVSJJSA-N 0 0 156.181 1.098 10 30 ADEERN CCCCC(N)=CC(C)=O 211961231 573294764 /nfs/dbraw/zinc/29/47/64/573294764.db2.gz YOLTVKNTIXJYEO-SOFGYWHQSA-N 0 0 141.214 1.608 10 30 ADEERN N#CC1(c2nc(-c3cc[nH]c3)c[nH]2)CC1 259072428 573294771 /nfs/dbraw/zinc/29/47/71/573294771.db2.gz KWMZLWLKYNTTQS-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN COCC[C@@]1(C)CCC(=O)C1=O 238324796 573294808 /nfs/dbraw/zinc/29/48/08/573294808.db2.gz DSBOOYYFIPIFPV-SECBINFHSA-N 0 0 170.208 1.444 10 30 ADEERN CNc1c(F)ccc(C#N)c1[N+](=O)[O-] 306899759 573294818 /nfs/dbraw/zinc/29/48/18/573294818.db2.gz KMNVMUWJFXKVTQ-UHFFFAOYSA-N 0 0 195.153 1.647 10 30 ADEERN CNc1cc(C#N)cnc1C 238325531 573294823 /nfs/dbraw/zinc/29/48/23/573294823.db2.gz ZGRAJFLQVYYBFB-UHFFFAOYSA-N 0 0 147.181 1.303 10 30 ADEERN C[C@H]1CNc2cccc(C#N)c2O1 84767039 573295593 /nfs/dbraw/zinc/29/55/93/573295593.db2.gz WVVHMLYPZSFXBK-ZETCQYMHSA-N 0 0 174.203 1.751 10 30 ADEERN C[C@@H](C#N)CSC1COC1 86195201 573295603 /nfs/dbraw/zinc/29/56/03/573295603.db2.gz DQNSNLHUDCEPHP-LURJTMIESA-N 0 0 157.238 1.278 10 30 ADEERN C[C@H](CC#N)SC1COC1 86195193 573295683 /nfs/dbraw/zinc/29/56/83/573295683.db2.gz BUPFZRDOURIDNH-ZCFIWIBFSA-N 0 0 157.238 1.421 10 30 ADEERN N#C[C@@H]1CCC[C@@H]1SC1COC1 86195205 573295761 /nfs/dbraw/zinc/29/57/61/573295761.db2.gz SGXHHQAPVJGMBM-CBAPKCEASA-N 0 0 183.276 1.811 10 30 ADEERN N#Cc1oncc1-c1ccccn1 259407175 573295815 /nfs/dbraw/zinc/29/58/15/573295815.db2.gz KGUXZYPDUHFOGS-UHFFFAOYSA-N 0 0 171.159 1.608 10 30 ADEERN C=C(CCO)C[C@@H]1CCCCO1 257996865 573295819 /nfs/dbraw/zinc/29/58/19/573295819.db2.gz ADPIOCHLVJUNQD-JTQLQIEISA-N 0 0 170.252 1.884 10 30 ADEERN C[C@@H](CC=O)c1c(O)cccc1O 257995001 573295889 /nfs/dbraw/zinc/29/58/89/573295889.db2.gz LFQWDHXMUJCOHU-ZETCQYMHSA-N 0 0 180.203 1.790 10 30 ADEERN CC(=O)Cc1c(C#N)cccc1CO 307038230 573296022 /nfs/dbraw/zinc/29/60/22/573296022.db2.gz HWUAFDYDEDTMIF-UHFFFAOYSA-N 0 0 189.214 1.182 10 30 ADEERN CCc1cccc(NN)c1C#N 306895885 573296028 /nfs/dbraw/zinc/29/60/28/573296028.db2.gz OCPFHNXCTAGACN-UHFFFAOYSA-N 0 0 161.208 1.406 10 30 ADEERN Cc1cc(C#N)cc(NCCCO)c1 307033156 573296072 /nfs/dbraw/zinc/29/60/72/573296072.db2.gz RAMKJIQANGOYKE-UHFFFAOYSA-N 0 0 190.246 1.661 10 30 ADEERN CNC=CC(=O)C(F)(F)Cl 106195983 573296078 /nfs/dbraw/zinc/29/60/78/573296078.db2.gz RLTSJTSVKVGJHM-IHWYPQMZSA-N 0 0 169.558 1.120 10 30 ADEERN C[C@@H]1CNc2cc(C#N)ccc2O1 84767020 573296171 /nfs/dbraw/zinc/29/61/71/573296171.db2.gz NUJLUOYLKAOQRI-SSDOTTSWSA-N 0 0 174.203 1.751 10 30 ADEERN CC(=O)C1=CN(C)CCC1 238336514 573298819 /nfs/dbraw/zinc/29/88/19/573298819.db2.gz BNYFIZHHRCOWMV-UHFFFAOYSA-N 0 0 139.198 1.185 10 30 ADEERN CC(C)C(=O)C#CN1CCCCC1 259076016 573298210 /nfs/dbraw/zinc/29/82/10/573298210.db2.gz FRFJXXBSNYZASZ-UHFFFAOYSA-N 0 0 179.263 1.658 10 30 ADEERN COCC1=CCN([C@H](C)C#N)CC1 306237187 573298222 /nfs/dbraw/zinc/29/82/22/573298222.db2.gz FRZMGISFXIVEPN-SECBINFHSA-N 0 0 180.251 1.177 10 30 ADEERN CO/N=C(\C)C[C@@H]1CC[C@@H](O)C1 238335708 573298223 /nfs/dbraw/zinc/29/82/23/573298223.db2.gz STJGWFDZAWGWCU-UUFMJPOISA-N 0 0 171.240 1.560 10 30 ADEERN Cc1ccc(CCNC(=O)C#N)cc1 258622950 573298228 /nfs/dbraw/zinc/29/82/28/573298228.db2.gz CNLGBMQWMJWYBJ-UHFFFAOYSA-N 0 0 188.230 1.177 10 30 ADEERN CC#CCN[C@@H](CC)c1nccn1C 132348699 573298255 /nfs/dbraw/zinc/29/82/55/573298255.db2.gz CYEHSGWFDDUXLE-JTQLQIEISA-N 0 0 191.278 1.484 10 30 ADEERN N#Cc1ccnc(OC(F)F)c1O 307038058 573298287 /nfs/dbraw/zinc/29/82/87/573298287.db2.gz 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1.754 10 30 ADEERN O=C[C@@H](F)C[C@H]1CCCOC1 258633239 573338386 /nfs/dbraw/zinc/33/83/86/573338386.db2.gz XYFBSRRVJYIYJD-SFYZADRCSA-N 0 0 160.188 1.340 10 30 ADEERN C[C@H](C#N)OCCNOC1CCCC1 308555166 573342037 /nfs/dbraw/zinc/34/20/37/573342037.db2.gz RVCYHSPQWDAFJF-SECBINFHSA-N 0 0 198.266 1.379 10 30 ADEERN C[C@H](S)C(=O)N[C@H](C)c1ccco1 235561735 573342095 /nfs/dbraw/zinc/34/20/95/573342095.db2.gz UNHTZLRJAUDEFB-RQJHMYQMSA-N 0 0 199.275 1.775 10 30 ADEERN C#CCN(C)C(=O)[C@H]1CCC[C@@H]1C 235564067 573342100 /nfs/dbraw/zinc/34/21/00/573342100.db2.gz GVEODEXBMUKTFJ-UWVGGRQHSA-N 0 0 179.263 1.514 10 30 ADEERN Cc1cccn(CCC[C@@H]2CO2)c1=O 308555311 573342185 /nfs/dbraw/zinc/34/21/85/573342185.db2.gz ZIFHHSGVYIPIHC-SNVBAGLBSA-N 0 0 193.246 1.336 10 30 ADEERN CC(C)c1noc(CC#N)c1N 259608990 573342191 /nfs/dbraw/zinc/34/21/91/573342191.db2.gz HCQPYIVREXZHFG-UHFFFAOYSA-N 0 0 165.196 1.446 10 30 ADEERN COc1ccc2c(c1)C(=NO)CCN2 308353135 573342194 /nfs/dbraw/zinc/34/21/94/573342194.db2.gz NPYWMENZMMOPOP-UHFFFAOYSA-N 0 0 192.218 1.689 10 30 ADEERN CC#CC[C@@H](O)[C@H](CCC)OCC 132733349 573342225 /nfs/dbraw/zinc/34/22/25/573342225.db2.gz FCCGHUNTXCITKI-MNOVXSKESA-N 0 0 184.279 1.966 10 30 ADEERN C[C@H]1CC(C)(C)C/C1=N\NC(N)=S 235563500 573342226 /nfs/dbraw/zinc/34/22/26/573342226.db2.gz QUQMBTIKYOYVKX-BYPFVBTMSA-N 0 0 199.323 1.632 10 30 ADEERN CN(CCC#N)c1cccnc1C#N 124148590 573342343 /nfs/dbraw/zinc/34/23/43/573342343.db2.gz NNQDWCDQUVBNLE-UHFFFAOYSA-N 0 0 186.218 1.303 10 30 ADEERN N#CC1(c2ccc(O)c(F)c2O)CC1 214709440 573342427 /nfs/dbraw/zinc/34/24/27/573342427.db2.gz IMDYQVVEQODLOJ-UHFFFAOYSA-N 0 0 193.177 1.792 10 30 ADEERN C[C@H](S)C(=O)OCC1CC1 235565442 573342455 /nfs/dbraw/zinc/34/24/55/573342455.db2.gz NHQVGVOSJWTLHG-YFKPBYRVSA-N 0 0 160.238 1.258 10 30 ADEERN C=CC[C@H](C)N1CCC[C@@H]1C#N 715775395 573342465 /nfs/dbraw/zinc/34/24/65/573342465.db2.gz SMBWMEVDLBJVQT-VHSXEESVSA-N 0 0 164.252 1.939 10 30 ADEERN N#CC(=O)NCCc1cccc(F)c1 258634419 573342499 /nfs/dbraw/zinc/34/24/99/573342499.db2.gz FCOVCRCQNAEHCP-UHFFFAOYSA-N 0 0 192.193 1.008 10 30 ADEERN C=CC[C@@H](C)C(=O)c1cnn(C)c1 715775853 573342522 /nfs/dbraw/zinc/34/25/22/573342522.db2.gz VLQQLXVELYCFSZ-MRVPVSSYSA-N 0 0 178.235 1.815 10 30 ADEERN Cc1cn(-c2ncccc2C#N)nc1N 69760387 573342538 /nfs/dbraw/zinc/34/25/38/573342538.db2.gz QUOSSDHINYDVMX-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN C=C(C)CC(=C)CO 143657182 573342637 /nfs/dbraw/zinc/34/26/37/573342637.db2.gz RHOKSQUEEKOMRD-UHFFFAOYSA-N 0 0 112.172 1.501 10 30 ADEERN CC(C)(C)c1ncc(CC=O)o1 258287817 573342707 /nfs/dbraw/zinc/34/27/07/573342707.db2.gz YUWYEGKBGZXFKX-UHFFFAOYSA-N 0 0 167.208 1.714 10 30 ADEERN N#Cc1c(N)sc2c(N)cccc12 306616886 573342746 /nfs/dbraw/zinc/34/27/46/573342746.db2.gz QKJKMHJNQJGBGZ-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN N#CCc1cnn(Cc2ccccc2)c1 107087063 573342759 /nfs/dbraw/zinc/34/27/59/573342759.db2.gz JMVRSMNDSVKPSE-UHFFFAOYSA-N 0 0 197.241 1.997 10 30 ADEERN COC(=NCC1=CCCCC1)NC#N 238356966 573342771 /nfs/dbraw/zinc/34/27/71/573342771.db2.gz YZRGQYRDIFJLMS-UHFFFAOYSA-N 0 0 193.250 1.560 10 30 ADEERN C=C[C@@H](C)[N@@H+]1CCC[C@@H]1CCC(=O)[O-] 308554957 573342777 /nfs/dbraw/zinc/34/27/77/573342777.db2.gz YWCZQORVCTUFEZ-NXEZZACHSA-N 0 0 197.278 1.890 10 30 ADEERN N#CC1(C(=O)OC/C=C/Cl)CCC1 308357746 573347824 /nfs/dbraw/zinc/34/78/24/573347824.db2.gz BXXHUSCQYQRFOS-GORDUTHDSA-N 0 0 199.637 1.976 10 30 ADEERN O=C[C@H]1CCCC[C@@H]1C[N+](=O)[O-] 212934541 573347866 /nfs/dbraw/zinc/34/78/66/573347866.db2.gz GFAAEFMTLJRSAH-HTQZYQBOSA-N 0 0 171.196 1.268 10 30 ADEERN COc1cccc(C)c1[C@@H](N)C#N 238365755 573347868 /nfs/dbraw/zinc/34/78/68/573347868.db2.gz OVDNSSODECPONN-QMMMGPOBSA-N 0 0 176.219 1.527 10 30 ADEERN Cc1nc(C2(C#N)COC2)cs1 259422576 573347104 /nfs/dbraw/zinc/34/71/04/573347104.db2.gz VFLOSCJUHKXRMS-UHFFFAOYSA-N 0 0 180.232 1.243 10 30 ADEERN N#Cc1ccc([C@@H](O)CCC=O)cc1 308556500 573347281 /nfs/dbraw/zinc/34/72/81/573347281.db2.gz SONRESSTWZUEMU-NSHDSACASA-N 0 0 189.214 1.571 10 30 ADEERN Cc1sccc1CC(=O)OCC#N 308359790 573347308 /nfs/dbraw/zinc/34/73/08/573347308.db2.gz CUTZVOWENZFJPQ-UHFFFAOYSA-N 0 0 195.243 1.666 10 30 ADEERN C=C(CO)c1ccc(F)cc1 143685345 573347357 /nfs/dbraw/zinc/34/73/57/573347357.db2.gz XBTZULPYVUZXRP-UHFFFAOYSA-N 0 0 152.168 1.831 10 30 ADEERN C[C@H](CC#N)NOCC(F)(F)F 132911568 573347392 /nfs/dbraw/zinc/34/73/92/573347392.db2.gz OEYQUOOLQWARCH-RXMQYKEDSA-N 0 0 182.145 1.372 10 30 ADEERN CCN(CCC#N)CC(=O)C(C)C 86276551 573347396 /nfs/dbraw/zinc/34/73/96/573347396.db2.gz LDQIKMQLDATFRO-UHFFFAOYSA-N 0 0 182.267 1.447 10 30 ADEERN C=CCCCn1ncc(C)cc1=O 308360689 573347427 /nfs/dbraw/zinc/34/74/27/573347427.db2.gz DHCZSNQQNRQTON-UHFFFAOYSA-N 0 0 178.235 1.518 10 30 ADEERN C#C[C@H](C)Oc1ccccc1C#N 235568744 573347542 /nfs/dbraw/zinc/34/75/42/573347542.db2.gz LTKXXNWXGMGYCJ-VIFPVBQESA-N 0 0 171.199 1.959 10 30 ADEERN C#CCONCc1cccc(F)c1F 308557888 573347556 /nfs/dbraw/zinc/34/75/56/573347556.db2.gz CEPAEYRYVHKWQF-UHFFFAOYSA-N 0 0 197.184 1.619 10 30 ADEERN Cn1cc(C=NOC/C=C\Cl)cn1 308360916 573347634 /nfs/dbraw/zinc/34/76/34/573347634.db2.gz DNODOULBQYAJKJ-NOTMHCKCSA-N 0 0 199.641 1.523 10 30 ADEERN N#CC1(C(=O)C2CCC2)CC1 259091846 573347649 /nfs/dbraw/zinc/34/76/49/573347649.db2.gz GKYIYMUOLFWIGR-UHFFFAOYSA-N 0 0 149.193 1.659 10 30 ADEERN CC[C@H](C)S[C@@]1(C#N)C[C@@H]1CO 132796183 573347721 /nfs/dbraw/zinc/34/77/21/573347721.db2.gz BWQUIAGEBFECRS-DJLDLDEBSA-N 0 0 185.292 1.793 10 30 ADEERN CCN1C[C@@H](C=O)c2cc(O)ccc21 258005768 573347725 /nfs/dbraw/zinc/34/77/25/573347725.db2.gz IQMUZKCRFKVOST-QMMMGPOBSA-N 0 0 191.230 1.515 10 30 ADEERN CCCN=Cc1c[nH]cn1 393515796 573347748 /nfs/dbraw/zinc/34/77/48/573347748.db2.gz XXPFIOZKZGANOE-YWEYNIOJSA-N 0 0 137.186 1.239 10 30 ADEERN O=CC[C@H]1CCSC1 107114935 573347974 /nfs/dbraw/zinc/34/79/74/573347974.db2.gz LTXYPZUKKVZMSJ-LURJTMIESA-N 0 0 130.212 1.329 10 30 ADEERN C[C@H](C#N)CF 107114180 573347998 /nfs/dbraw/zinc/34/79/98/573347998.db2.gz CHDFZIOVBJFWBU-BYPYZUCNSA-N 0 0 87.097 1.116 10 30 ADEERN COC1([C@H](C)C=O)CCCC1 238364915 573348000 /nfs/dbraw/zinc/34/80/00/573348000.db2.gz QQIQJLVNEWBLSK-MRVPVSSYSA-N 0 0 156.225 1.781 10 30 ADEERN N#C[C@@H](CNCCF)c1ccccc1 308557485 573348042 /nfs/dbraw/zinc/34/80/42/573348042.db2.gz TYWJZKJZXGESRX-NSHDSACASA-N 0 0 192.237 1.853 10 30 ADEERN CCCN(CC#N)C[C@@H](O)C(C)(C)C 308557776 573348096 /nfs/dbraw/zinc/34/80/96/573348096.db2.gz UDDNDCQIAMYOHN-SNVBAGLBSA-N 0 0 198.310 1.629 10 30 ADEERN C[C@](C#N)(CCO)c1ccc(F)cc1 259424250 573348102 /nfs/dbraw/zinc/34/81/02/573348102.db2.gz DDXARQPQKHHUIV-LLVKDONJSA-N 0 0 193.221 1.989 10 30 ADEERN CC[C@H](C(N)=NO)[N@H+](C)CCC1CC1 308556351 573348155 /nfs/dbraw/zinc/34/81/55/573348155.db2.gz ZPAOFXUTWQLPGN-SECBINFHSA-N 0 0 199.298 1.243 10 30 ADEERN N#CC1(c2cccc(F)c2)CC(=O)C1 82999516 573348209 /nfs/dbraw/zinc/34/82/09/573348209.db2.gz HCRZGXMSHVOIKJ-UHFFFAOYSA-N 0 0 189.189 1.950 10 30 ADEERN CC[C@@H](CO)Nc1cncc(C#N)c1 307133072 573348270 /nfs/dbraw/zinc/34/82/70/573348270.db2.gz MKNMLRNGTHSZFD-VIFPVBQESA-N 0 0 191.234 1.136 10 30 ADEERN C#Cc1cnc(C)c(NC)c1 209785026 573348305 /nfs/dbraw/zinc/34/83/05/573348305.db2.gz PBORUSDKBKMGMI-UHFFFAOYSA-N 0 0 146.193 1.413 10 30 ADEERN C#CC[C@@H](CC)NC(=O)N(C)C 126094525 573348428 /nfs/dbraw/zinc/34/84/28/573348428.db2.gz IOLBQOCFVPWKCR-MRVPVSSYSA-N 0 0 168.240 1.060 10 30 ADEERN N#Cc1cc[nH]c(=S)c1[N+](=O)[O-] 307070962 573348444 /nfs/dbraw/zinc/34/84/44/573348444.db2.gz FWIMKCLXCHQJLT-UHFFFAOYSA-N 0 0 181.176 1.150 10 30 ADEERN N#C[C@H](CNCCF)c1ccccc1 308557484 573348567 /nfs/dbraw/zinc/34/85/67/573348567.db2.gz TYWJZKJZXGESRX-LLVKDONJSA-N 0 0 192.237 1.853 10 30 ADEERN C[C@H](C#C[Si](C)(C)C)CCO 238366041 573348599 /nfs/dbraw/zinc/34/85/99/573348599.db2.gz QOJMWRLIMMZAPG-VIFPVBQESA-N 0 0 170.328 1.886 10 30 ADEERN C#CC[C@H](CC)NC(=O)OCC 126100918 573348602 /nfs/dbraw/zinc/34/86/02/573348602.db2.gz PENTVDNPGINWPI-QMMMGPOBSA-N 0 0 169.224 1.534 10 30 ADEERN C#CCCOC(=O)c1cc(C)on1 308360703 573348622 /nfs/dbraw/zinc/34/86/22/573348622.db2.gz DHLSXZPZPXCXBV-UHFFFAOYSA-N 0 0 179.175 1.163 10 30 ADEERN C#CCNCc1ccc(COC)o1 308360847 573348639 /nfs/dbraw/zinc/34/86/39/573348639.db2.gz METQYMFWPTWIBU-UHFFFAOYSA-N 0 0 179.219 1.149 10 30 ADEERN C#Cc1ccc(N(C)C)nc1C 209786354 573347888 /nfs/dbraw/zinc/34/78/88/573347888.db2.gz GIOZAACZLSICSN-UHFFFAOYSA-N 0 0 160.220 1.437 10 30 ADEERN CC#CCCCCN[C@@H](C)C(=O)OC 308556699 573347889 /nfs/dbraw/zinc/34/78/89/573347889.db2.gz ZRTZKLGPMRVEIC-JTQLQIEISA-N 0 0 197.278 1.331 10 30 ADEERN CON=Cc1ccc(N)c([N+](=O)[O-])c1 308561055 573357230 /nfs/dbraw/zinc/35/72/30/573357230.db2.gz FGXDOMKURLCNQK-UHFFFAOYSA-N 0 0 195.178 1.157 10 30 ADEERN CCOC(=O)[C@@](C)(C#N)C1CC1 129469871 573357292 /nfs/dbraw/zinc/35/72/92/573357292.db2.gz SXZLZAWSYSWEML-VIFPVBQESA-N 0 0 167.208 1.489 10 30 ADEERN CCN1C[C@H](C=O)c2c(O)cccc21 258010239 573357319 /nfs/dbraw/zinc/35/73/19/573357319.db2.gz IZYVHIGMYPVFAA-MRVPVSSYSA-N 0 0 191.230 1.515 10 30 ADEERN N#Cc1ccc(CNc2cn[nH]c2)o1 135559189 573357324 /nfs/dbraw/zinc/35/73/24/573357324.db2.gz FQUWVZRKNKIRTE-UHFFFAOYSA-N 0 0 188.190 1.486 10 30 ADEERN COC1=CC(=O)C(C)(C)[C@@H](O)C1(C)C 238369387 573357339 /nfs/dbraw/zinc/35/73/39/573357339.db2.gz JVGXZEORKFANOW-SECBINFHSA-N 0 0 198.262 1.513 10 30 ADEERN CC(C)(C)N1CCO[C@H](C#N)C1 259427083 573357356 /nfs/dbraw/zinc/35/73/56/573357356.db2.gz UDNVZVSPQISPJF-MRVPVSSYSA-N 0 0 168.240 1.009 10 30 ADEERN C=CCCC(=O)C=C(C)O 117676231 573357383 /nfs/dbraw/zinc/35/73/83/573357383.db2.gz WVJUDQOQXFMLOH-UHFFFAOYSA-N 0 0 140.182 1.501 10 30 ADEERN CCONCc1ccc(C#N)o1 135560931 573357391 /nfs/dbraw/zinc/35/73/91/573357391.db2.gz TYUAHZGETDZFFL-UHFFFAOYSA-N 0 0 166.180 1.192 10 30 ADEERN CCONCc1cc(C#N)n(C)c1C 135558682 573357463 /nfs/dbraw/zinc/35/74/63/573357463.db2.gz RFEAKELABLSGNV-UHFFFAOYSA-N 0 0 193.250 1.246 10 30 ADEERN O=C[C@H]1C[C@H](C=O)c2ccccc21 117668826 573357471 /nfs/dbraw/zinc/35/74/71/573357471.db2.gz DGSDZSWQWRAJHN-RKDXNWHRSA-N 0 0 174.199 1.655 10 30 ADEERN CCCNN=Cc1cnc(OC)s1 308362498 573357495 /nfs/dbraw/zinc/35/74/95/573357495.db2.gz MQSYVGPCWHPDJQ-UHFFFAOYSA-N 0 0 199.279 1.485 10 30 ADEERN CCN1Cc2coc(C#N)c2C1 259427029 573357515 /nfs/dbraw/zinc/35/75/15/573357515.db2.gz LWTLKDLXPQGCHU-UHFFFAOYSA-N 0 0 162.192 1.487 10 30 ADEERN CC[C@@H](C#N)NC[C@@H](C)C1CC1 132869333 573357530 /nfs/dbraw/zinc/35/75/30/573357530.db2.gz QYCDZGYZZBHBMI-SCZZXKLOSA-N 0 0 166.268 1.924 10 30 ADEERN COC1=CC(=O)C(C)(C)[C@H](O)C1(C)C 238369406 573357535 /nfs/dbraw/zinc/35/75/35/573357535.db2.gz JVGXZEORKFANOW-VIFPVBQESA-N 0 0 198.262 1.513 10 30 ADEERN N#Cc1ccc([C@H]2CCOC2)nc1N 135567845 573357574 /nfs/dbraw/zinc/35/75/74/573357574.db2.gz KNWWRCBQSMNNAG-QMMMGPOBSA-N 0 0 189.218 1.039 10 30 ADEERN CSCOC[C@H](C)C=O 78133087 573357590 /nfs/dbraw/zinc/35/75/90/573357590.db2.gz GUDJFIQBJJRWDE-ZCFIWIBFSA-N 0 0 148.227 1.159 10 30 ADEERN C=CC(C)(C)N[C@@H](C(=O)OC)C(C)C 214862093 573357600 /nfs/dbraw/zinc/35/76/00/573357600.db2.gz DYSWVHWQOXDVTO-SECBINFHSA-N 0 0 199.294 1.738 10 30 ADEERN C=C[C@H](C)C(=C)/C=C/CO 238368462 573357604 /nfs/dbraw/zinc/35/76/04/573357604.db2.gz ZISAEYSBPPUTKI-GJIOHYHPSA-N 0 0 138.210 1.913 10 30 ADEERN COCCc1ncc(CC=O)s1 258299704 573357649 /nfs/dbraw/zinc/35/76/49/573357649.db2.gz ZPHCWJHSDGZTIE-UHFFFAOYSA-N 0 0 185.248 1.073 10 30 ADEERN C#C[C@H](C)OCc1cnc(Cl)cn1 235571179 573357757 /nfs/dbraw/zinc/35/77/57/573357757.db2.gz ITBNBESQRQZFHL-ZETCQYMHSA-N 0 0 196.637 1.668 10 30 ADEERN CC(C)[N@@H+]1CCC[C@@H](C#CC(=O)[O-])C1 258298056 573357762 /nfs/dbraw/zinc/35/77/62/573357762.db2.gz UNUCCPDSGYFWBM-JTQLQIEISA-N 0 0 195.262 1.195 10 30 ADEERN CC[C@@H](C#N)NC[C@H](C)C1CC1 132869724 573357784 /nfs/dbraw/zinc/35/77/84/573357784.db2.gz QYCDZGYZZBHBMI-WPRPVWTQSA-N 0 0 166.268 1.924 10 30 ADEERN CC[C@H](C#N)NC[C@H]1CC1(F)F 717372107 573357797 /nfs/dbraw/zinc/35/77/97/573357797.db2.gz AMUDVYGYPDXOHU-RNFRBKRXSA-N 0 0 174.194 1.533 10 30 ADEERN C#CCCON=Cc1ccc(C)o1 308367441 573357803 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177.203 1.713 10 30 ADEERN COC1=CC(=O)CC(C)(C)CN1 238369669 573371493 /nfs/dbraw/zinc/37/14/93/573371493.db2.gz GKKJYVLOGQLWPQ-UHFFFAOYSA-N 0 0 169.224 1.063 10 30 ADEERN O=C[C@@H]1Cc2cccc(F)c21 258639852 573371516 /nfs/dbraw/zinc/37/15/16/573371516.db2.gz YRJYBCZYOIXQQG-ZETCQYMHSA-N 0 0 150.152 1.664 10 30 ADEERN C=C[C@@]1(CO)CC(=O)C=C(OC)C1 238370260 573371524 /nfs/dbraw/zinc/37/15/24/573371524.db2.gz WDJWPZZOZCQQJT-SNVBAGLBSA-N 0 0 182.219 1.044 10 30 ADEERN N#CCCN(CC1CC1)C1COC1 308374321 573371531 /nfs/dbraw/zinc/37/15/31/573371531.db2.gz MNRJUANRIZAUBD-UHFFFAOYSA-N 0 0 180.251 1.011 10 30 ADEERN CC[C@@](C#N)(NC)C1CC1 83057479 573379436 /nfs/dbraw/zinc/37/94/36/573379436.db2.gz OBKOECPODURSBB-QMMMGPOBSA-N 0 0 138.214 1.288 10 30 ADEERN N#CCCc1nc(C2CCC2)no1 236194276 573378720 /nfs/dbraw/zinc/37/87/20/573378720.db2.gz XHJMUYCIYWYGDP-UHFFFAOYSA-N 0 0 177.207 1.793 10 30 ADEERN CC(C)=CC(=O)[C@H]1CCCOC1 117873557 573378732 /nfs/dbraw/zinc/37/87/32/573378732.db2.gz QUMFZLMRQBQJJU-VIFPVBQESA-N 0 0 168.236 1.948 10 30 ADEERN C=C[C@H](C)[C@H](O)C(F)F 238373636 573378735 /nfs/dbraw/zinc/37/87/35/573378735.db2.gz MGTHIADZYDXBIP-WHFBIAKZSA-N 0 0 136.141 1.435 10 30 ADEERN C#C[C@H](CC)OC(=O)COC(C)C 308371160 573378809 /nfs/dbraw/zinc/37/88/09/573378809.db2.gz QGQQUMPHWJEXIH-SECBINFHSA-N 0 0 184.235 1.366 10 30 ADEERN Cn1cc(C(C)(C)C)nc1CC#N 259431171 573378812 /nfs/dbraw/zinc/37/88/12/573378812.db2.gz JGLAWFIZIWWOPI-UHFFFAOYSA-N 0 0 177.251 1.784 10 30 ADEERN COc1cc(O)c(C#N)cc1[C@@H](C)O 258016883 573378840 /nfs/dbraw/zinc/37/88/40/573378840.db2.gz HWVHIPHKZLNGAM-ZCFIWIBFSA-N 0 0 193.202 1.326 10 30 ADEERN COC1=CC(=O)[C@]2(C)C[C@]12C 238373059 573378861 /nfs/dbraw/zinc/37/88/61/573378861.db2.gz IOLAORYDCJLXFZ-DTWKUNHWSA-N 0 0 152.193 1.516 10 30 ADEERN CC[C@@H](C=O)C(F)(F)F 107156492 573378863 /nfs/dbraw/zinc/37/88/63/573378863.db2.gz KPZOIIWEFBPHNY-BYPYZUCNSA-N 0 0 140.104 1.774 10 30 ADEERN CO[C@H]1OC2=C(C(=O)CC2)[C@H]1C 238372806 573378873 /nfs/dbraw/zinc/37/88/73/573378873.db2.gz SSDFIRRMTAEYAA-ANLVUFKYSA-N 0 0 168.192 1.242 10 30 ADEERN Cc1cc(CCC=O)no1 107156344 573378908 /nfs/dbraw/zinc/37/89/08/573378908.db2.gz QBBQHLQDPFNHRL-UHFFFAOYSA-N 0 0 139.154 1.115 10 30 ADEERN COc1cc(O)c(C#N)cc1[C@H](C)O 258016878 573379487 /nfs/dbraw/zinc/37/94/87/573379487.db2.gz HWVHIPHKZLNGAM-LURJTMIESA-N 0 0 193.202 1.326 10 30 ADEERN CCCC(C)=NN[C@@H]1CCCOC1 308371232 573378922 /nfs/dbraw/zinc/37/89/22/573378922.db2.gz QHQILSDVPUSDOV-SNVBAGLBSA-N 0 0 184.283 1.931 10 30 ADEERN CC[C@H](C)Oc1cc(C#N)cnn1 306621789 573378923 /nfs/dbraw/zinc/37/89/23/573378923.db2.gz WDBOGTOHTFHKRE-ZETCQYMHSA-N 0 0 177.207 1.526 10 30 ADEERN C#CCN(CC)C(=O)/C=C\C1CC1 308377416 573379492 /nfs/dbraw/zinc/37/94/92/573379492.db2.gz SWEMVHSXRCPXPZ-FPLPWBNLSA-N 0 0 177.247 1.434 10 30 ADEERN CO[C@H]1OC=C(C(C)=O)[C@@H]1C 238372821 573378948 /nfs/dbraw/zinc/37/89/48/573378948.db2.gz RBQNOUKLLYWETK-XNCJUZBTSA-N 0 0 156.181 1.098 10 30 ADEERN N#CCc1ccc2c(c1F)OCCO2 258016947 573378953 /nfs/dbraw/zinc/37/89/53/573378953.db2.gz HXRWUJTYUOBQKP-UHFFFAOYSA-N 0 0 193.177 1.663 10 30 ADEERN C#C[C@H](CCC)NCc1cocn1 308371149 573378962 /nfs/dbraw/zinc/37/89/62/573378962.db2.gz QGQCAIBMNHCJMB-SECBINFHSA-N 0 0 178.235 1.566 10 30 ADEERN Cc1cc([C@@H](C)C=O)no1 107156347 573378963 /nfs/dbraw/zinc/37/89/63/573378963.db2.gz MYVHGXPRVTVIMA-YFKPBYRVSA-N 0 0 139.154 1.285 10 30 ADEERN COc1cc(C)cc(CCC=O)c1O 258016803 573378992 /nfs/dbraw/zinc/37/89/92/573378992.db2.gz HVULZTJWVFKNEQ-UHFFFAOYSA-N 0 0 194.230 1.841 10 30 ADEERN COC1=CC=CC(=O)C1(C)C 238373582 573379038 /nfs/dbraw/zinc/37/90/38/573379038.db2.gz VQYQRMSGZIDGAD-UHFFFAOYSA-N 0 0 152.193 1.682 10 30 ADEERN COCCNN=Cc1nc(C)cs1 308371857 573379114 /nfs/dbraw/zinc/37/91/14/573379114.db2.gz QOSOKKOVMAMGKJ-UHFFFAOYSA-N 0 0 199.279 1.021 10 30 ADEERN CC[C@H](C=O)c1cccnc1 107157358 573379203 /nfs/dbraw/zinc/37/92/03/573379203.db2.gz FZDDEVZCKCSTBI-MRVPVSSYSA-N 0 0 149.193 1.774 10 30 ADEERN N#Cc1c[nH]c2cc(F)cnc12 306626168 573379342 /nfs/dbraw/zinc/37/93/42/573379342.db2.gz HMOBPMIVKMGZCI-UHFFFAOYSA-N 0 0 161.139 1.525 10 30 ADEERN COc1ccccc1[C@H](O)/C(C)=N/O 238373136 573379344 /nfs/dbraw/zinc/37/93/44/573379344.db2.gz HSIQQATZPIWAHH-UEUZTHOGSA-N 0 0 195.218 1.579 10 30 ADEERN COC(=O)c1nccc(C)c1C#N 306622625 573379351 /nfs/dbraw/zinc/37/93/51/573379351.db2.gz AWQGPLZMRUZEOF-UHFFFAOYSA-N 0 0 176.175 1.048 10 30 ADEERN N#Cc1c(F)c(O)cc2c1OCCO2 258016843 573379368 /nfs/dbraw/zinc/37/93/68/573379368.db2.gz HWJDIWZIFCFPDT-UHFFFAOYSA-N 0 0 195.149 1.174 10 30 ADEERN C=C[C@H]1C(=O)C(OC)=CC1(C)C 238373299 573379390 /nfs/dbraw/zinc/37/93/90/573379390.db2.gz BTBUTBXHWCWJHM-ZETCQYMHSA-N 0 0 166.220 1.928 10 30 ADEERN COc1ccc([C@H](N)C=O)cc1F 259431639 573379520 /nfs/dbraw/zinc/37/95/20/573379520.db2.gz PMUHWMPLXBZFBQ-MRVPVSSYSA-N 0 0 183.182 1.033 10 30 ADEERN N#Cc1c(N)c(N)cc2sccc12 306621073 573379529 /nfs/dbraw/zinc/37/95/29/573379529.db2.gz VKBIRAOGNXBIGF-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN C=C(CCC)CC(=O)OC 258333762 573379600 /nfs/dbraw/zinc/37/96/00/573379600.db2.gz XEXDBYMIDDBUCF-UHFFFAOYSA-N 0 0 142.198 1.906 10 30 ADEERN CC#CCC[NH2+]CCC[C@H](C)C(=O)[O-] 308565818 573379625 /nfs/dbraw/zinc/37/96/25/573379625.db2.gz HQLFVUXSFOSIGT-JTQLQIEISA-N 0 0 197.278 1.490 10 30 ADEERN CC(C)Cc1noc(CC=O)n1 258017679 573379638 /nfs/dbraw/zinc/37/96/38/573379638.db2.gz NFRFARJVBXFHHX-UHFFFAOYSA-N 0 0 168.196 1.010 10 30 ADEERN CCCCCCNC(=O)/C=C/C(C)=O 308371545 573379744 /nfs/dbraw/zinc/37/97/44/573379744.db2.gz RXGXYUXAQUQHCQ-BQYQJAHWSA-N 0 0 197.278 1.828 10 30 ADEERN CCc1cccc(C#N)c1NN 306620997 573379772 /nfs/dbraw/zinc/37/97/72/573379772.db2.gz YPSBGFZOQLUUKV-UHFFFAOYSA-N 0 0 161.208 1.406 10 30 ADEERN C=C[C@H](OC)C(C)(C)C(C)=O 238372791 573379820 /nfs/dbraw/zinc/37/98/20/573379820.db2.gz SIIBBDPVLGCFIX-QMMMGPOBSA-N 0 0 156.225 1.803 10 30 ADEERN N#CCNC(=O)NCc1ccccc1 117988595 573379834 /nfs/dbraw/zinc/37/98/34/573379834.db2.gz FDKUVWVVJLOCFB-UHFFFAOYSA-N 0 0 189.218 1.009 10 30 ADEERN C=CCN(CC1CC1)C(=O)NOC 308371091 573379847 /nfs/dbraw/zinc/37/98/47/573379847.db2.gz QFVSKCWIOAWMHQ-UHFFFAOYSA-N 0 0 184.239 1.155 10 30 ADEERN N#CCCc1nc([C@H]2CCCO2)no1 236198449 573379850 /nfs/dbraw/zinc/37/98/50/573379850.db2.gz WVGUUYGEOVNCGH-SSDOTTSWSA-N 0 0 193.206 1.377 10 30 ADEERN C[Si](C)(C)Cn1ccnc1C#N 306626649 573379860 /nfs/dbraw/zinc/37/98/60/573379860.db2.gz ILDXPEUQULRZQX-UHFFFAOYSA-N 0 0 179.299 1.632 10 30 ADEERN COc1ccc([C@@H](N)C=O)cc1F 259431641 573379884 /nfs/dbraw/zinc/37/98/84/573379884.db2.gz PMUHWMPLXBZFBQ-QMMMGPOBSA-N 0 0 183.182 1.033 10 30 ADEERN C[C@@H](CC=O)c1ccccn1 107157325 573379904 /nfs/dbraw/zinc/37/99/04/573379904.db2.gz CMOHWEPOHFFFQR-QMMMGPOBSA-N 0 0 149.193 1.774 10 30 ADEERN CNc1ccc([C@@H](N)CC#N)cc1 211709293 573379928 /nfs/dbraw/zinc/37/99/28/573379928.db2.gz JZSYHMUKAYVZKD-JTQLQIEISA-N 0 0 175.235 1.642 10 30 ADEERN N#CCc1ccc([N+](=O)[O-])c(F)c1F 117972999 573379968 /nfs/dbraw/zinc/37/99/68/573379968.db2.gz HUQFZOUXGVHJAA-UHFFFAOYSA-N 0 0 198.128 1.939 10 30 ADEERN C#C[C@]1(O)CCC[C@@H](C2CC2)C1 83053268 573380003 /nfs/dbraw/zinc/38/00/03/573380003.db2.gz LYQQYAIAILCDBH-MNOVXSKESA-N 0 0 164.248 1.951 10 30 ADEERN CC[C@H](C=O)c1ccncc1 107157344 573380065 /nfs/dbraw/zinc/38/00/65/573380065.db2.gz RYFSTZPTLNCXPI-MRVPVSSYSA-N 0 0 149.193 1.774 10 30 ADEERN COc1cc(N(C)CCC#N)ccn1 133151444 573380082 /nfs/dbraw/zinc/38/00/82/573380082.db2.gz ILNWKMLYYXRLSO-UHFFFAOYSA-N 0 0 191.234 1.440 10 30 ADEERN C[C@H](CC=O)c1ccccn1 107157329 573380145 /nfs/dbraw/zinc/38/01/45/573380145.db2.gz CMOHWEPOHFFFQR-MRVPVSSYSA-N 0 0 149.193 1.774 10 30 ADEERN C=C[C@@H](C)[C@@H](C)C(=O)N[C@@H](C)C#N 308371154 573380148 /nfs/dbraw/zinc/38/01/48/573380148.db2.gz KWOLMSORQCGTOT-HRDYMLBCSA-N 0 0 180.251 1.473 10 30 ADEERN CSc1nnc(C2(C#N)CCC2)o1 259099895 573380204 /nfs/dbraw/zinc/38/02/04/573380204.db2.gz FIVKAJWELJSXDA-UHFFFAOYSA-N 0 0 195.247 1.737 10 30 ADEERN CC[C@H](C#N)NOCC(C)C 133167639 573380209 /nfs/dbraw/zinc/38/02/09/573380209.db2.gz DLQFAHQGKTULAJ-MRVPVSSYSA-N 0 0 156.229 1.466 10 30 ADEERN C=C[C@H](OC)C(C)(C)C=O 238372839 573380267 /nfs/dbraw/zinc/38/02/67/573380267.db2.gz CHFZTPQEAHZJJV-ZETCQYMHSA-N 0 0 142.198 1.413 10 30 ADEERN CC[C@]1(C2CC2)CO1 83059230 573380268 /nfs/dbraw/zinc/38/02/68/573380268.db2.gz NQXCEEAPBDWZHP-SSDOTTSWSA-N 0 0 112.172 1.575 10 30 ADEERN COc1ccccc1[C@](C)(N)CC#N 238375772 573384495 /nfs/dbraw/zinc/38/44/95/573384495.db2.gz YHEVAXJYHBYDKO-LLVKDONJSA-N 0 0 190.246 1.783 10 30 ADEERN Cc1cc([C@@H](C)CC=O)no1 107157784 573384538 /nfs/dbraw/zinc/38/45/38/573384538.db2.gz WYFRMOBWFSNKFY-LURJTMIESA-N 0 0 153.181 1.676 10 30 ADEERN C#Cc1c(CC=O)cc(C)cc1OC 238374411 573384542 /nfs/dbraw/zinc/38/45/42/573384542.db2.gz LPHKKNDPGXMIQP-UHFFFAOYSA-N 0 0 188.226 1.726 10 30 ADEERN C=C[C@](C)(CC=O)OC 238374972 573383827 /nfs/dbraw/zinc/38/38/27/573383827.db2.gz XKSGDOPGAPPYHO-SSDOTTSWSA-N 0 0 128.171 1.167 10 30 ADEERN C/N=C\N(C)C(=O)NC1CCCCC1 308373442 573383850 /nfs/dbraw/zinc/38/38/50/573383850.db2.gz RYTQQIMCBDIOEI-FLIBITNWSA-N 0 0 197.282 1.619 10 30 ADEERN CC[C@@H]1C[N@@H+](C(C)C)C[C@@H]1NCC#N 308566627 573383860 /nfs/dbraw/zinc/38/38/60/573383860.db2.gz AUNFDDGHZQESNZ-MNOVXSKESA-N 0 0 195.310 1.218 10 30 ADEERN C=C[C@H](C)[C@@H]1C(=O)CC=C1OC 238374218 573383900 /nfs/dbraw/zinc/38/39/00/573383900.db2.gz IJORHGRYXHLSPI-OIBJUYFYSA-N 0 0 166.220 1.928 10 30 ADEERN C[C@H](C=O)CC[C@H]1OC1(C)C 238374452 573383929 /nfs/dbraw/zinc/38/39/29/573383929.db2.gz ZNWGJHWFDDOIMW-JGVFFNPUSA-N 0 0 156.225 1.779 10 30 ADEERN O=C1ONS[C@@H]1c1ccccc1 118078955 573383938 /nfs/dbraw/zinc/38/39/38/573383938.db2.gz HVQZUNVCKORCGZ-SSDOTTSWSA-N 0 0 181.216 1.437 10 30 ADEERN CCN[C@@](C#N)(CC)C1CC1 83057481 573383950 /nfs/dbraw/zinc/38/39/50/573383950.db2.gz WBYHTJPCZBRRHW-SECBINFHSA-N 0 0 152.241 1.678 10 30 ADEERN C=C(Cl)[C@@H](O)CSC 238374293 573383955 /nfs/dbraw/zinc/38/39/55/573383955.db2.gz XZIJAASFCUMJAX-YFKPBYRVSA-N 0 0 152.646 1.463 10 30 ADEERN CC[C@](C#N)(NC)C1CC1 83057477 573383976 /nfs/dbraw/zinc/38/39/76/573383976.db2.gz OBKOECPODURSBB-MRVPVSSYSA-N 0 0 138.214 1.288 10 30 ADEERN CC#CC[NH2+]C[C@@H](CCC)CC(=O)[O-] 308567386 573383980 /nfs/dbraw/zinc/38/39/80/573383980.db2.gz IKFYVCYDENAVIB-JTQLQIEISA-N 0 0 197.278 1.490 10 30 ADEERN N#CC1([C@@H]2NCCc3ccncc32)CC1 259432600 573384001 /nfs/dbraw/zinc/38/40/01/573384001.db2.gz ABEXYNLMQJPXHV-LLVKDONJSA-N 0 0 199.257 1.572 10 30 ADEERN C=C(C)[C@@H]1C=C(OC)C(=O)C1 238376120 573384062 /nfs/dbraw/zinc/38/40/62/573384062.db2.gz MLFCGWUDIOJDEO-ZETCQYMHSA-N 0 0 152.193 1.682 10 30 ADEERN C#Cc1cccc([C@@H](N)CC#N)c1 211717708 573384063 /nfs/dbraw/zinc/38/40/63/573384063.db2.gz PRNBVLPUMALONM-NSHDSACASA-N 0 0 170.215 1.581 10 30 ADEERN CC[C@H](C=O)c1ccnn1C 107157687 573384164 /nfs/dbraw/zinc/38/41/64/573384164.db2.gz KAUIEBLZMJTHJC-SSDOTTSWSA-N 0 0 152.197 1.113 10 30 ADEERN CC#CC[NH2+]C[C@H](CCC)CC(=O)[O-] 308567387 573384177 /nfs/dbraw/zinc/38/41/77/573384177.db2.gz IKFYVCYDENAVIB-SNVBAGLBSA-N 0 0 197.278 1.490 10 30 ADEERN CC/C=C\CC[C@H](C=O)[C@H](O)C(C)=O 308373369 573384186 /nfs/dbraw/zinc/38/41/86/573384186.db2.gz VELWNKGMNGGKDH-WQMVXFAESA-N 0 0 198.262 1.498 10 30 ADEERN CC[C@@H](C#N)OC(=O)CCC(F)F 308372463 573384214 /nfs/dbraw/zinc/38/42/14/573384214.db2.gz QTTSMJTZOIOPKD-LURJTMIESA-N 0 0 191.177 1.877 10 30 ADEERN O=C[C@H](C1CC1)C(F)(F)F 107157610 573384225 /nfs/dbraw/zinc/38/42/25/573384225.db2.gz NFHBXQPZJPGJBH-RXMQYKEDSA-N 0 0 152.115 1.774 10 30 ADEERN CC/C=C\CC[C@@H](C=O)[C@H](O)C(C)=O 308373366 573384239 /nfs/dbraw/zinc/38/42/39/573384239.db2.gz VELWNKGMNGGKDH-NRFYAWERSA-N 0 0 198.262 1.498 10 30 ADEERN CC[C@H]1C[N@@H+](C(C)C)C[C@H]1NCC#N 308566629 573384281 /nfs/dbraw/zinc/38/42/81/573384281.db2.gz AUNFDDGHZQESNZ-WDEREUQCSA-N 0 0 195.310 1.218 10 30 ADEERN C=C[C@H](C)[C@@H]1C=CNC([S-])=[NH+]1 238374622 573384305 /nfs/dbraw/zinc/38/43/05/573384305.db2.gz AHJNSWSFNLJFME-BQBZGAKWSA-N 0 0 168.265 1.169 10 30 ADEERN O=C[C@@H](C1CC1)C(F)(F)F 107157615 573384343 /nfs/dbraw/zinc/38/43/43/573384343.db2.gz NFHBXQPZJPGJBH-YFKPBYRVSA-N 0 0 152.115 1.774 10 30 ADEERN Cc1nc(C)c2cc(C#N)n(C)c2n1 259433023 573384357 /nfs/dbraw/zinc/38/43/57/573384357.db2.gz UIPPPERXRHNZNJ-UHFFFAOYSA-N 0 0 186.218 1.457 10 30 ADEERN O=C[C@H](c1ccncc1)C1CC1 107159458 573384359 /nfs/dbraw/zinc/38/43/59/573384359.db2.gz MASDGEAODUWTKI-JTQLQIEISA-N 0 0 161.204 1.774 10 30 ADEERN C=C[C@H](C)[C@@H]1C=CNC(Cl)=N1 238374646 573384381 /nfs/dbraw/zinc/38/43/81/573384381.db2.gz KZXTXIIZFXVJQR-BQBZGAKWSA-N 0 0 170.643 1.889 10 30 ADEERN C#CCONCc1ccc(F)c(F)c1 308567149 573384437 /nfs/dbraw/zinc/38/44/37/573384437.db2.gz IGTXFNHRVFYVSC-UHFFFAOYSA-N 0 0 197.184 1.619 10 30 ADEERN C=C(C(F)(F)F)[C@]1(O)CO[C@H](C)C1 401876143 573384438 /nfs/dbraw/zinc/38/44/38/573384438.db2.gz KLINQJHEFQIGBN-IYSWYEEDSA-N 0 0 196.168 1.645 10 30 ADEERN C#CC[C@H](CCC=O)OC 238376617 573386508 /nfs/dbraw/zinc/38/65/08/573386508.db2.gz SISYPDSZEPFTSN-MRVPVSSYSA-N 0 0 140.182 1.004 10 30 ADEERN N#Cc1cc(C2CCC2)on1 259433399 573386530 /nfs/dbraw/zinc/38/65/30/573386530.db2.gz URGVKJHXGYJXSA-UHFFFAOYSA-N 0 0 148.165 1.814 10 30 ADEERN CC(C)c1cc(CC=O)no1 107157776 573386541 /nfs/dbraw/zinc/38/65/41/573386541.db2.gz HFPYALWIPFGVFO-UHFFFAOYSA-N 0 0 153.181 1.539 10 30 ADEERN CS(=O)(=O)OCc1ccsc1 118070006 573385771 /nfs/dbraw/zinc/38/57/71/573385771.db2.gz HWPSVGBYWMCXHQ-UHFFFAOYSA-N 0 0 192.261 1.224 10 30 ADEERN C=CC[C@@H](C)C(=O)CN1CCOCC1 715788345 573385777 /nfs/dbraw/zinc/38/57/77/573385777.db2.gz QEKKYBDWBTYEIG-SNVBAGLBSA-N 0 0 197.278 1.100 10 30 ADEERN C=C[C@H](C)[C@@H](NCCCC)C(=O)OC 308566982 573385785 /nfs/dbraw/zinc/38/57/85/573385785.db2.gz AZWNQBJTPGKEIY-VHSXEESVSA-N 0 0 199.294 1.740 10 30 ADEERN N#Cc1cc(-c2ncco2)ns1 259432326 573385802 /nfs/dbraw/zinc/38/58/02/573385802.db2.gz MDPDYVSVLDOHEJ-UHFFFAOYSA-N 0 0 177.188 1.670 10 30 ADEERN Cc1c(N)cc2c(c1C)O[C@@H](C#N)C2 259432454 573385811 /nfs/dbraw/zinc/38/58/11/573385811.db2.gz 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AFIXOWHWIXQTQW-HTQZYQBOSA-N 0 0 134.182 1.840 10 30 ADEERN Cc1nc2c(n1C)CC[C@@H]2C#N 259462685 573470010 /nfs/dbraw/zinc/47/00/10/573470010.db2.gz AGDBBXLVKYLBGG-SSDOTTSWSA-N 0 0 161.208 1.282 10 30 ADEERN C=CCN1[C@H](C)CC(=O)C[C@H]1C 238409411 573470027 /nfs/dbraw/zinc/47/00/27/573470027.db2.gz KPRXIOSILLYHTP-RKDXNWHRSA-N 0 0 167.252 1.614 10 30 ADEERN CC(C)c1ccn(O)c1C#N 259465604 573470033 /nfs/dbraw/zinc/47/00/33/573470033.db2.gz ARJUOCCKNCHSSL-UHFFFAOYSA-N 0 0 150.181 1.720 10 30 ADEERN C=CC[C@@]1(C)CCC(=O)N1[C@@H](C)CO 308593008 573470036 /nfs/dbraw/zinc/47/00/36/573470036.db2.gz PZMLICCSJXUZLC-ONGXEEELSA-N 0 0 197.278 1.324 10 30 ADEERN CC1=C2CO[C@@H](C)[C@H]2CC1=O 238409712 573470079 /nfs/dbraw/zinc/47/00/79/573470079.db2.gz XSASRYBSQXTSEU-NKWVEPMBSA-N 0 0 152.193 1.311 10 30 ADEERN N#Cc1cscc1[N+](=O)[O-] 306638625 573470098 /nfs/dbraw/zinc/47/00/98/573470098.db2.gz GLMNQSGQOFYRJY-UHFFFAOYSA-N 0 0 154.150 1.528 10 30 ADEERN Cc1ncn2c1C[C@H](C#N)CC2 259462835 573470165 /nfs/dbraw/zinc/47/01/65/573470165.db2.gz AIHZBQJXNWUWCO-MRVPVSSYSA-N 0 0 161.208 1.278 10 30 ADEERN C[C@@H]1Cc2ccc(C#N)cc2C[NH2+]1 238405743 573470182 /nfs/dbraw/zinc/47/01/82/573470182.db2.gz DKGWILLYIBUYTG-MRVPVSSYSA-N 0 0 172.231 1.592 10 30 ADEERN CC(C)(C#N)c1nc2ccccn2n1 259463356 573470216 /nfs/dbraw/zinc/47/02/16/573470216.db2.gz LIVHJMCSWAYZCW-UHFFFAOYSA-N 0 0 186.218 1.530 10 30 ADEERN C[C@@H](C#N)[C@@](O)(CO)c1ccccc1 238409923 573470228 /nfs/dbraw/zinc/47/02/28/573470228.db2.gz KYUTXSNQTPMONR-ONGXEEELSA-N 0 0 191.230 1.026 10 30 ADEERN C[C@@H]1OCCC[C@@H]1C=O 238409913 573470235 /nfs/dbraw/zinc/47/02/35/573470235.db2.gz RHTVOTBLABBBRI-NKWVEPMBSA-N 0 0 128.171 1.000 10 30 ADEERN C=C1C[C@H](O)[C@@H]2C=CC[C@H]12 224919711 573470288 /nfs/dbraw/zinc/47/02/88/573470288.db2.gz HRMRQVOQUVTKLD-HLTSFMKQSA-N 0 0 136.194 1.500 10 30 ADEERN C[C@H](C#N)CN(C)c1ccc(C=O)o1 50544298 573470299 /nfs/dbraw/zinc/47/02/99/573470299.db2.gz MCNNBMRBMLMZQW-MRVPVSSYSA-N 0 0 192.218 1.688 10 30 ADEERN C=CC[C@@]1(C)C(=O)O[C@@H](C)C1=O 238405741 573470339 /nfs/dbraw/zinc/47/03/39/573470339.db2.gz LMMSIMSMHJMPTC-IMTBSYHQSA-N 0 0 168.192 1.083 10 30 ADEERN C=CC[C@H](NN)[C@@H]1C[C@@H]1C 235603212 573470348 /nfs/dbraw/zinc/47/03/48/573470348.db2.gz XVKNVAQBJLLZHV-RNJXMRFFSA-N 0 0 140.230 1.050 10 30 ADEERN C=C[C@](C)(O)[C@@H](O)Cc1ccccc1 308582951 573470381 /nfs/dbraw/zinc/47/03/81/573470381.db2.gz KSPCKEBJFSNERS-RYUDHWBXSA-N 0 0 192.258 1.527 10 30 ADEERN C[C@@H](C#N)N(C)c1ccncc1 258663652 573470402 /nfs/dbraw/zinc/47/04/02/573470402.db2.gz BAYBMIMTYXLFFW-QMMMGPOBSA-N 0 0 161.208 1.430 10 30 ADEERN CCC(=O)c1ccc(CO)cc1C#N 306637725 573470410 /nfs/dbraw/zinc/47/04/10/573470410.db2.gz FWFJXHGCLKJJDF-UHFFFAOYSA-N 0 0 189.214 1.643 10 30 ADEERN CCN(CC#N)C(=O)C(F)=C(C)C 308391580 573470485 /nfs/dbraw/zinc/47/04/85/573470485.db2.gz ZVSFYKZYXRFIFE-UHFFFAOYSA-N 0 0 184.214 1.622 10 30 ADEERN C=CCS[C@@H](OC)C(C)=O 238409124 573470497 /nfs/dbraw/zinc/47/04/97/573470497.db2.gz GTQQYTVWZIHCHK-SSDOTTSWSA-N 0 0 160.238 1.467 10 30 ADEERN COCc1ncc(C)cc1C#N 259465493 573470511 /nfs/dbraw/zinc/47/05/11/573470511.db2.gz AOSLSMFYSHULSG-UHFFFAOYSA-N 0 0 162.192 1.408 10 30 ADEERN CC(C)(C)[C@H](F)C#N 107274002 573470553 /nfs/dbraw/zinc/47/05/53/573470553.db2.gz GLBGTXHTJXXIBX-RXMQYKEDSA-N 0 0 115.151 1.894 10 30 ADEERN Cc1nc(SCC=O)nc(C)c1C 83388492 573470593 /nfs/dbraw/zinc/47/05/93/573470593.db2.gz OBBSMEZJCKFBGT-UHFFFAOYSA-N 0 0 196.275 1.693 10 30 ADEERN COc1cc2c[nH+]cn2cc1C#N 238405701 573470616 /nfs/dbraw/zinc/47/06/16/573470616.db2.gz IAUMGDFCJTUSRP-UHFFFAOYSA-N 0 0 173.175 1.215 10 30 ADEERN CCOC(=O)[C@@]1(C#N)CC[C@H]1C 86501604 573470620 /nfs/dbraw/zinc/47/06/20/573470620.db2.gz UNGUVVBFPKGUMM-VXNVDRBHSA-N 0 0 167.208 1.489 10 30 ADEERN CSC(C)(C)/C=N/OC(N)=O 238409580 573470637 /nfs/dbraw/zinc/47/06/37/573470637.db2.gz YUPOOPYMKWGSBF-XBXARRHUSA-N 0 0 176.241 1.209 10 30 ADEERN Cc1ccn2nc(CCC#N)nc2c1 259465882 573470645 /nfs/dbraw/zinc/47/06/45/573470645.db2.gz LPYAIIMOTJPBFT-UHFFFAOYSA-N 0 0 186.218 1.494 10 30 ADEERN N#Cc1cc[nH]c1-c1cn[nH]c1 259465487 573470658 /nfs/dbraw/zinc/47/06/58/573470658.db2.gz AONSAKCWSMYDEJ-UHFFFAOYSA-N 0 0 158.164 1.276 10 30 ADEERN C[C@H](C=O)Cc1cccc(O)c1F 238409819 573470690 /nfs/dbraw/zinc/47/06/90/573470690.db2.gz TYHSDIQIKUURSS-ZETCQYMHSA-N 0 0 182.194 1.909 10 30 ADEERN Cc1ccsc1N(C)C(=O)C#N 258663370 573470704 /nfs/dbraw/zinc/47/07/04/573470704.db2.gz IPKPYVGOIZAZGC-UHFFFAOYSA-N 0 0 180.232 1.543 10 30 ADEERN Cc1cc(-c2cc(C#N)on2)n(C)n1 259465499 573470712 /nfs/dbraw/zinc/47/07/12/573470712.db2.gz MJEDPAYTXPPKOK-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN C[C@@H]1CC(=O)C[C@@H](C)C1(C)C=O 238409296 573470726 /nfs/dbraw/zinc/47/07/26/573470726.db2.gz QSXCFJLBQGXPHP-HTQZYQBOSA-N 0 0 168.236 1.827 10 30 ADEERN N#Cc1nc(C2CC2)n2c1NCCC2 258496609 573470727 /nfs/dbraw/zinc/47/07/27/573470727.db2.gz ATLVCQNDFFJRDY-UHFFFAOYSA-N 0 0 188.234 1.448 10 30 ADEERN CCOC(=O)C1(C#N)CC(C)(C)C1 86501595 573470733 /nfs/dbraw/zinc/47/07/33/573470733.db2.gz KDJPTPDDTZOTOC-UHFFFAOYSA-N 0 0 181.235 1.879 10 30 ADEERN C=C[C@@H]1C[C@H](OC(C)=O)[C@@H](C=C)[C@@H]1O 308583926 573470735 /nfs/dbraw/zinc/47/07/35/573470735.db2.gz LCMVMHCLHDPBTR-CHWFTXMASA-N 0 0 196.246 1.287 10 30 ADEERN C=C[C@@H]1C[C@H](OC(C)=O)[C@H](C=C)[C@H]1O 308583930 573470755 /nfs/dbraw/zinc/47/07/55/573470755.db2.gz LCMVMHCLHDPBTR-RCWTZXSCSA-N 0 0 196.246 1.287 10 30 ADEERN N#CC[C@H]1CCc2cncnc21 259465672 573470797 /nfs/dbraw/zinc/47/07/97/573470797.db2.gz ASNJXWPPZREDNU-SSDOTTSWSA-N 0 0 159.192 1.420 10 30 ADEERN N#CC[C@H]1CC[C@H](C#N)C1 259462590 573470821 /nfs/dbraw/zinc/47/08/21/573470821.db2.gz AFIXOWHWIXQTQW-SFYZADRCSA-N 0 0 134.182 1.840 10 30 ADEERN C=C[C@@H](C(=C)C)[C@@H](C)O 238409014 573470849 /nfs/dbraw/zinc/47/08/49/573470849.db2.gz RDBHYQNFTXJKSU-SFYZADRCSA-N 0 0 126.199 1.746 10 30 ADEERN C[C@@H]1OCCC[C@H]1C=O 238409947 573470894 /nfs/dbraw/zinc/47/08/94/573470894.db2.gz RHTVOTBLABBBRI-BQBZGAKWSA-N 0 0 128.171 1.000 10 30 ADEERN Cc1c(N)cccc1C[C@H](C)C=O 238409626 573470929 /nfs/dbraw/zinc/47/09/29/573470929.db2.gz WFZHJFYMYRSVGE-QMMMGPOBSA-N 0 0 177.247 1.955 10 30 ADEERN CC(C)c1nnn2cc(C#N)cnc12 257820861 573472945 /nfs/dbraw/zinc/47/29/45/573472945.db2.gz FSNWDQLCIRQNLG-UHFFFAOYSA-N 0 0 187.206 1.119 10 30 ADEERN N#CCCC(=O)c1cnoc1 259462859 573472981 /nfs/dbraw/zinc/47/29/81/573472981.db2.gz AIWFRFQHHHDCDL-UHFFFAOYSA-N 0 0 150.137 1.161 10 30 ADEERN CN(Cc1ccc[nH]1)C(=O)CCS 258669032 573473055 /nfs/dbraw/zinc/47/30/55/573473055.db2.gz JIZRMUFHNXHZJN-UHFFFAOYSA-N 0 0 198.291 1.293 10 30 ADEERN C[C@@H](CC=O)[C@]1(C)C=CC(=O)O1 238412305 573473123 /nfs/dbraw/zinc/47/31/23/573473123.db2.gz CNOKQJHJJGVRIT-CBAPKCEASA-N 0 0 168.192 1.083 10 30 ADEERN COC(=O)c1cccc([C@@H]2CO2)c1 238412070 573473213 /nfs/dbraw/zinc/47/32/13/573473213.db2.gz YFUZAJVSALDPOU-VIFPVBQESA-N 0 0 178.187 1.545 10 30 ADEERN C=CCN(CC(F)(F)F)C(=O)OC 308391211 573473283 /nfs/dbraw/zinc/47/32/83/573473283.db2.gz ZRGHGWWUTMXALI-UHFFFAOYSA-N 0 0 197.156 1.803 10 30 ADEERN CCc1cc(C#N)ncc1OC 259465495 573473293 /nfs/dbraw/zinc/47/32/93/573473293.db2.gz AOWARHQZNBSCTJ-UHFFFAOYSA-N 0 0 162.192 1.524 10 30 ADEERN C[C@@H](O)C#CCCCCC#C[C@@H](C)O 238412219 573473303 /nfs/dbraw/zinc/47/33/03/573473303.db2.gz NIAWHOCVFJRUGB-VXGBXAGGSA-N 0 0 194.274 1.315 10 30 ADEERN N#C[C@@]1(c2cccnc2)CCCCN1 258665976 573473308 /nfs/dbraw/zinc/47/33/08/573473308.db2.gz LLJQWHWJVPCVRC-LLVKDONJSA-N 0 0 187.246 1.574 10 30 ADEERN Cc1nc2c(n1C)CC[C@H]2C#N 259462688 573473312 /nfs/dbraw/zinc/47/33/12/573473312.db2.gz AGDBBXLVKYLBGG-ZETCQYMHSA-N 0 0 161.208 1.282 10 30 ADEERN CC[C@H](C)Cn1nc(C)c(C#N)c1N 306411215 573473362 /nfs/dbraw/zinc/47/33/62/573473362.db2.gz KBQZGHFOCVDZNP-ZETCQYMHSA-N 0 0 192.266 1.692 10 30 ADEERN CC(C#N)=C1NN(C)C(=O)C1C 107284679 573473368 /nfs/dbraw/zinc/47/33/68/573473368.db2.gz DDMNSBXKAROOAC-RXMQYKEDSA-N 0 0 165.196 1.061 10 30 ADEERN C#CC[C@@]12C[C@@H]1CCCC2=O 222696495 573473425 /nfs/dbraw/zinc/47/34/25/573473425.db2.gz JKEZRZOTABOWFQ-WCBMZHEXSA-N 0 0 148.205 1.769 10 30 ADEERN N#Cc1c(N)ccc2c[nH]nc12 259465580 573473455 /nfs/dbraw/zinc/47/34/55/573473455.db2.gz AQLRIIARSWMVNS-UHFFFAOYSA-N 0 0 158.164 1.017 10 30 ADEERN C#C[C@@]1(OC)CCCCC1=O 238412395 573473474 /nfs/dbraw/zinc/47/34/74/573473474.db2.gz IRDCZLJHQJWFON-SECBINFHSA-N 0 0 152.193 1.148 10 30 ADEERN N#CC1(c2cc3ccccc3[nH]2)COC1 259463339 573473492 /nfs/dbraw/zinc/47/34/92/573473492.db2.gz LINPOYTZCLOKEM-UHFFFAOYSA-N 0 0 198.225 1.959 10 30 ADEERN C[C@@H](O)C#CC[C@H](O)c1ccccc1 238412674 573473550 /nfs/dbraw/zinc/47/35/50/573473550.db2.gz UUIZTJJCWVYEIQ-PWSUYJOCSA-N 0 0 190.242 1.494 10 30 ADEERN C[C@@H](O)C#COc1ccccc1 238412775 573473568 /nfs/dbraw/zinc/47/35/68/573473568.db2.gz QUSJZUNCIJZNHG-SECBINFHSA-N 0 0 162.188 1.407 10 30 ADEERN C[C@@H](O)C#CCC(C)(C)C 238411977 573473619 /nfs/dbraw/zinc/47/36/19/573473619.db2.gz LKFYIEARVJISPH-MRVPVSSYSA-N 0 0 140.226 1.807 10 30 ADEERN N#Cc1cc2c(s1)CCO2 259462596 573473654 /nfs/dbraw/zinc/47/36/54/573473654.db2.gz AFJHBAFNUACKKP-UHFFFAOYSA-N 0 0 151.190 1.555 10 30 ADEERN C#C/C(C)=C\[C@@H]1OC[C@@H](C)O1 238411692 573473675 /nfs/dbraw/zinc/47/36/75/573473675.db2.gz MFLACTMKGSDLPV-XOPPAYCJSA-N 0 0 152.193 1.327 10 30 ADEERN Cc1ncc(C#N)c(N(C)C2CC2)n1 306413584 573473796 /nfs/dbraw/zinc/47/37/96/573473796.db2.gz SVPCYOBCQABPEC-UHFFFAOYSA-N 0 0 188.234 1.255 10 30 ADEERN CSC1(C=O)CCCC1 238412745 573473798 /nfs/dbraw/zinc/47/37/98/573473798.db2.gz JGGSFPISTYYJJJ-UHFFFAOYSA-N 0 0 144.239 1.861 10 30 ADEERN C[C@H]1C[C@H]1CNC(=O)CCS 235603426 573473821 /nfs/dbraw/zinc/47/38/21/573473821.db2.gz BLDLDDDWFJUUJF-BQBZGAKWSA-N 0 0 173.281 1.079 10 30 ADEERN Cc1cc(C#N)c(C)c([C@@H](C)[NH3+])c1[O-] 238412734 573473825 /nfs/dbraw/zinc/47/38/25/573473825.db2.gz JBKKVFGZWGTVGW-MRVPVSSYSA-N 0 0 190.246 1.900 10 30 ADEERN CC1=C[C@@H]2OC[C@@H](C)[C@@H]2CC1=O 238412569 573473942 /nfs/dbraw/zinc/47/39/42/573473942.db2.gz PSEHBIQEIDZLPW-WEDXCCLWSA-N 0 0 166.220 1.557 10 30 ADEERN CN[C@@H](S)c1ccc2[nH]cnc2c1 259100545 573473944 /nfs/dbraw/zinc/47/39/44/573473944.db2.gz AHDVAUVXOTVRCB-VIFPVBQESA-N 0 0 193.275 1.711 10 30 ADEERN C#C[C@@]1(OC)CCC[C@@H]1C(C)=O 238412427 573473966 /nfs/dbraw/zinc/47/39/66/573473966.db2.gz VOSQZILWETUCCX-NXEZZACHSA-N 0 0 166.220 1.394 10 30 ADEERN CC[C@H](C#N)NC[C@@H]1CCOC[C@@H]1C 308594360 573474005 /nfs/dbraw/zinc/47/40/05/573474005.db2.gz LSSSBYSLGQACTG-GARJFASQSA-N 0 0 196.294 1.551 10 30 ADEERN CC1=C[C@](C)([C@@H](C)CC=O)OC1=O 238412700 573474051 /nfs/dbraw/zinc/47/40/51/573474051.db2.gz DJCPTIJHVULQAI-WCBMZHEXSA-N 0 0 182.219 1.473 10 30 ADEERN N#CC[C@@H]1CC[C@H](C#N)C1 259462592 573474052 /nfs/dbraw/zinc/47/40/52/573474052.db2.gz AFIXOWHWIXQTQW-YUMQZZPRSA-N 0 0 134.182 1.840 10 30 ADEERN C[C@@H](CC=O)[C@@]1(C)C=CC(=O)O1 238412710 573474106 /nfs/dbraw/zinc/47/41/06/573474106.db2.gz CNOKQJHJJGVRIT-IONNQARKSA-N 0 0 168.192 1.083 10 30 ADEERN C#C[C@H](O)[C@H](C)/C=C(C)/C=C(\C)CO 308593958 573474136 /nfs/dbraw/zinc/47/41/36/573474136.db2.gz QRKGTUYIPZKRSC-KSCCVKBCSA-N 0 0 194.274 1.502 10 30 ADEERN CSc1ccc(CCO)cc1C#N 238412780 573474147 /nfs/dbraw/zinc/47/41/47/573474147.db2.gz RBSGVPHOKXJTBY-UHFFFAOYSA-N 0 0 193.271 1.815 10 30 ADEERN COc1cccc(OC)c1CC=O 142253467 573474231 /nfs/dbraw/zinc/47/42/31/573474231.db2.gz ZKEQKDMYLGKIMQ-UHFFFAOYSA-N 0 0 180.203 1.445 10 30 ADEERN C#CCC[C@@H](NN)c1cnccc1C 126282390 573474245 /nfs/dbraw/zinc/47/42/45/573474245.db2.gz KGANOIPASAJRMY-LLVKDONJSA-N 0 0 189.262 1.308 10 30 ADEERN C=C(/C=C\C)[C@@H]1C[C@H](O)C[C@H](OC)O1 308584960 573474260 /nfs/dbraw/zinc/47/42/60/573474260.db2.gz LQBZZQIRNRPPCY-AFGBAUSXSA-N 0 0 198.262 1.631 10 30 ADEERN Cc1noc(CN[C@@H](C)[C@H](C)C#N)n1 308585206 573474267 /nfs/dbraw/zinc/47/42/67/573474267.db2.gz ICADLCXHEWOMTP-RQJHMYQMSA-N 0 0 194.238 1.016 10 30 ADEERN CN[C@H](C=O)c1ccc(F)c(C)c1 259463142 573474273 /nfs/dbraw/zinc/47/42/73/573474273.db2.gz PRACMPYRJCHKEW-SNVBAGLBSA-N 0 0 181.210 1.594 10 30 ADEERN Cc1noc(CN[C@H](C)[C@@H](C)C#N)n1 308585204 573474300 /nfs/dbraw/zinc/47/43/00/573474300.db2.gz ICADLCXHEWOMTP-NKWVEPMBSA-N 0 0 194.238 1.016 10 30 ADEERN COC(=O)c1cccc([C@H]2CO2)c1 238412176 573475073 /nfs/dbraw/zinc/47/50/73/573475073.db2.gz YFUZAJVSALDPOU-SECBINFHSA-N 0 0 178.187 1.545 10 30 ADEERN C[C@H](C#N)C1CCC(=O)CC1 238412088 573474317 /nfs/dbraw/zinc/47/43/17/573474317.db2.gz NTDIYBKYUOZZMX-SSDOTTSWSA-N 0 0 151.209 1.905 10 30 ADEERN C[C@H]1C[C@@H](C)C=CC1=O 211828391 573474326 /nfs/dbraw/zinc/47/43/26/573474326.db2.gz RRKGAPAZLAWUTP-BQBZGAKWSA-N 0 0 124.183 1.788 10 30 ADEERN Cc1c([C@@H](C)C#N)[nH][nH]c1=O 107284378 573474328 /nfs/dbraw/zinc/47/43/28/573474328.db2.gz BSVOXFWRLJNWHK-BYPYZUCNSA-N 0 0 151.169 1.051 10 30 ADEERN C#C/C(C)=C\[C@H]1OC[C@@H](C)O1 238412542 573474390 /nfs/dbraw/zinc/47/43/90/573474390.db2.gz MFLACTMKGSDLPV-ZONUIFDKSA-N 0 0 152.193 1.327 10 30 ADEERN C#CCON[C@H](C)CCc1ccco1 308585497 573474392 /nfs/dbraw/zinc/47/43/92/573474392.db2.gz RRBQHBNBCOHPQC-SNVBAGLBSA-N 0 0 193.246 1.755 10 30 ADEERN CC1=C(C#C[C@@H](C)O)CCCC1=O 238411720 573474421 /nfs/dbraw/zinc/47/44/21/573474421.db2.gz GDLNVAVYQQRGHN-MRVPVSSYSA-N 0 0 178.231 1.440 10 30 ADEERN C#Cc1cnc(OC)cc1Cl 238412366 573474482 /nfs/dbraw/zinc/47/44/82/573474482.db2.gz SBYRXLXQFDUKGT-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN Cc1ncn2c1C[C@@H](C#N)CC2 259462837 573474483 /nfs/dbraw/zinc/47/44/83/573474483.db2.gz AIHZBQJXNWUWCO-QMMMGPOBSA-N 0 0 161.208 1.278 10 30 ADEERN C=CCCC#C[C@@H](C)O 238412118 573474488 /nfs/dbraw/zinc/47/44/88/573474488.db2.gz FQBRDVGHRCTMCA-MRVPVSSYSA-N 0 0 124.183 1.337 10 30 ADEERN COc1ccc(C(=O)C#N)cc1F 259100487 573474495 /nfs/dbraw/zinc/47/44/95/573474495.db2.gz HBVSMEFEXKBYAE-UHFFFAOYSA-N 0 0 179.150 1.541 10 30 ADEERN C[C@@H](O)C#CCC1CCCC1 238412042 573474512 /nfs/dbraw/zinc/47/45/12/573474512.db2.gz IEMUQYFUFGKNLQ-SECBINFHSA-N 0 0 152.237 1.951 10 30 ADEERN C[C@H](C=O)Cc1ccccc1C#N 238412364 573474531 /nfs/dbraw/zinc/47/45/31/573474531.db2.gz BWBNZYSMTIZMPL-VIFPVBQESA-N 0 0 173.215 1.936 10 30 ADEERN C[C@@H](O)C#CCOC(C)(C)C 238412477 573474544 /nfs/dbraw/zinc/47/45/44/573474544.db2.gz JPYCBQLREZQHMQ-MRVPVSSYSA-N 0 0 156.225 1.186 10 30 ADEERN C#CC[C@H](O)[C@H](CCCC)[C@@H](O)C=C 308593901 573474580 /nfs/dbraw/zinc/47/45/80/573474580.db2.gz QPICDVYDCBUOEO-WOPDTQHZSA-N 0 0 196.290 1.724 10 30 ADEERN CC(C)C(=O)c1cc(C#N)c[nH]1 259462858 573474599 /nfs/dbraw/zinc/47/45/99/573474599.db2.gz AIUXVNJGDAUOQE-UHFFFAOYSA-N 0 0 162.192 1.725 10 30 ADEERN CCC[C@](CO)(CC#N)C(=O)OCC 142344492 573474622 /nfs/dbraw/zinc/47/46/22/573474622.db2.gz BKQOXUFDVMIKBW-SNVBAGLBSA-N 0 0 199.250 1.242 10 30 ADEERN C#C[C@@]1(OC)CCC[C@H]1C(C)=O 238412465 573474659 /nfs/dbraw/zinc/47/46/59/573474659.db2.gz VOSQZILWETUCCX-VHSXEESVSA-N 0 0 166.220 1.394 10 30 ADEERN C=C(C)CC#C[C@@H](C)O 238412016 573474718 /nfs/dbraw/zinc/47/47/18/573474718.db2.gz QIZVMQHSOCNHKV-MRVPVSSYSA-N 0 0 124.183 1.337 10 30 ADEERN C[C@@H](CC=O)[C@H]1CCCC1=O 238412494 573474739 /nfs/dbraw/zinc/47/47/39/573474739.db2.gz MBTFIFWWMAAAQY-JGVFFNPUSA-N 0 0 154.209 1.581 10 30 ADEERN N#C[C@]1(c2cccnc2)CCCCN1 258665979 573474742 /nfs/dbraw/zinc/47/47/42/573474742.db2.gz LLJQWHWJVPCVRC-NSHDSACASA-N 0 0 187.246 1.574 10 30 ADEERN CC1=C(C#C[C@@H](C)O)CCC1=O 238411706 573474774 /nfs/dbraw/zinc/47/47/74/573474774.db2.gz NAJIPBGRGLQQCF-SSDOTTSWSA-N 0 0 164.204 1.050 10 30 ADEERN C[C@H](C#N)C(=O)c1ccccc1O 238411954 573474792 /nfs/dbraw/zinc/47/47/92/573474792.db2.gz GJPZVZSTBVQVFR-SSDOTTSWSA-N 0 0 175.187 1.735 10 30 ADEERN C#CC[C@H](O)[C@H](CCCC)[C@H](O)C=C 308593900 573474836 /nfs/dbraw/zinc/47/48/36/573474836.db2.gz QPICDVYDCBUOEO-UTUOFQBUSA-N 0 0 196.290 1.724 10 30 ADEERN CC[C@H](C#N)NC[C@@H]1CCOC[C@H]1C 308594363 573474837 /nfs/dbraw/zinc/47/48/37/573474837.db2.gz LSSSBYSLGQACTG-OUAUKWLOSA-N 0 0 196.294 1.551 10 30 ADEERN N#Cc1cc(-c2ccc3n2CCC3)no1 259465458 573474868 /nfs/dbraw/zinc/47/48/68/573474868.db2.gz MHLPBYZMIOPAPB-UHFFFAOYSA-N 0 0 199.213 1.961 10 30 ADEERN CN=C(Nc1cccnc1)SC 238412468 573474939 /nfs/dbraw/zinc/47/49/39/573474939.db2.gz FWBZESJVJPSVPQ-UHFFFAOYSA-N 0 0 181.264 1.842 10 30 ADEERN C[C@@H](O)C#CC[C@@H]1CCCCO1 238412599 573475000 /nfs/dbraw/zinc/47/50/00/573475000.db2.gz GPSVQYAOLVFWMK-ZJUUUORDSA-N 0 0 168.236 1.330 10 30 ADEERN CCn1cc(CN[C@@H](C)CC#N)cn1 308594122 573475029 /nfs/dbraw/zinc/47/50/29/573475029.db2.gz LOXNDACMVNCVGY-VIFPVBQESA-N 0 0 192.266 1.295 10 30 ADEERN C[C@@H](CC=O)[C@H]1CCC2(C1)OCCO2 238412483 573475036 /nfs/dbraw/zinc/47/50/36/573475036.db2.gz AVRADUSDBZAFFM-UWVGGRQHSA-N 0 0 198.262 1.755 10 30 ADEERN C[C@@H](O)C#CC(Cl)(Cl)Cl 238411649 573475063 /nfs/dbraw/zinc/47/50/63/573475063.db2.gz LNSPYXQOVHEGJS-SCSAIBSYSA-N 0 0 187.453 1.741 10 30 ADEERN C#C[C@@]1(OC)CCC[C@H]1C(=O)C=C 238412435 573475109 /nfs/dbraw/zinc/47/51/09/573475109.db2.gz QBYJKBSTXAVNKM-GXSJLCMTSA-N 0 0 178.231 1.560 10 30 ADEERN C#CC[C@H](O)[C@@H](CCCC)[C@@H](O)C=C 308593898 573475124 /nfs/dbraw/zinc/47/51/24/573475124.db2.gz QPICDVYDCBUOEO-SRVKXCTJSA-N 0 0 196.290 1.724 10 30 ADEERN CCCCCCC[C@@]1(C)NCC(=O)N1 308593835 573475171 /nfs/dbraw/zinc/47/51/71/573475171.db2.gz LMGMCBBCEZREPA-NSHDSACASA-N 0 0 198.310 1.783 10 30 ADEERN C[C@H](/C=C/Cl)CC=O 238412770 573475217 /nfs/dbraw/zinc/47/52/17/573475217.db2.gz HPBSJVXRHJUDOC-QMVXTRQFSA-N 0 0 132.590 1.964 10 30 ADEERN C[C@@H](C(=N)NC#N)c1ccccc1 238411728 573475231 /nfs/dbraw/zinc/47/52/31/573475231.db2.gz GJNIDLPRDNJQOM-MRVPVSSYSA-N 0 0 173.219 1.628 10 30 ADEERN CN[C@H](S)c1ccc2[nH]cnc2c1 259100542 573475260 /nfs/dbraw/zinc/47/52/60/573475260.db2.gz AHDVAUVXOTVRCB-SECBINFHSA-N 0 0 193.275 1.711 10 30 ADEERN C=CCC1(SC)CC(O)C1 238412787 573475262 /nfs/dbraw/zinc/47/52/62/573475262.db2.gz WPGIKOVTYJMTCL-UHFFFAOYSA-N 0 0 158.266 1.819 10 30 ADEERN C[C@@H]1OCC[C@@H]2C=CC(=O)[C@H]12 238411671 573475305 /nfs/dbraw/zinc/47/53/05/573475305.db2.gz WJLPGUFSOIWMIJ-ACLDMZEESA-N 0 0 152.193 1.167 10 30 ADEERN Cc1noc(CN[C@H](C)[C@H](C)C#N)n1 308585205 573475309 /nfs/dbraw/zinc/47/53/09/573475309.db2.gz ICADLCXHEWOMTP-RNFRBKRXSA-N 0 0 194.238 1.016 10 30 ADEERN CC(C)Cn1nc(C#N)c2c1CCC2 257818269 573475331 /nfs/dbraw/zinc/47/53/31/573475331.db2.gz FAJSTRAORPRBGL-UHFFFAOYSA-N 0 0 189.262 1.899 10 30 ADEERN Cc1ccc(CN[C@H](C)CC#N)n1C 308593986 573475334 /nfs/dbraw/zinc/47/53/34/573475334.db2.gz XIGWOOMAMVPULI-SECBINFHSA-N 0 0 191.278 1.725 10 30 ADEERN C[C@@H](CC=O)[C@H]1CCOC(C)(C)O1 238412602 573475359 /nfs/dbraw/zinc/47/53/59/573475359.db2.gz GNVDJPPVSBOLMG-DTWKUNHWSA-N 0 0 186.251 1.753 10 30 ADEERN C[C@@H](CC=O)[C@@H]1CCC2(C1)OCCO2 238411984 573475393 /nfs/dbraw/zinc/47/53/93/573475393.db2.gz AVRADUSDBZAFFM-VHSXEESVSA-N 0 0 198.262 1.755 10 30 ADEERN C[C@@H](O)C#COC1CCCCC1 238412758 573475401 /nfs/dbraw/zinc/47/54/01/573475401.db2.gz CDZUMGJSVHUWAB-SECBINFHSA-N 0 0 168.236 1.677 10 30 ADEERN CC1=CCCC[C@]1(O)CC#C[C@@H](C)O 238412650 573475407 /nfs/dbraw/zinc/47/54/07/573475407.db2.gz GGTJNZOQNUITDA-NEPJUHHUSA-N 0 0 194.274 1.622 10 30 ADEERN C#C[C@@]1(OC)CCC[C@@H]1C(=O)C=C 238412405 573475420 /nfs/dbraw/zinc/47/54/20/573475420.db2.gz QBYJKBSTXAVNKM-MWLCHTKSSA-N 0 0 178.231 1.560 10 30 ADEERN COc1ccc([C@@H](N)C=O)cc1Cl 259469168 573475438 /nfs/dbraw/zinc/47/54/38/573475438.db2.gz RODRAKIIOYUFDB-QMMMGPOBSA-N 0 0 199.637 1.547 10 30 ADEERN CCc1[nH]c(-c2cocn2)nc1C#N 259467563 573475476 /nfs/dbraw/zinc/47/54/76/573475476.db2.gz MJVIMFDNQJASDC-UHFFFAOYSA-N 0 0 188.190 1.499 10 30 ADEERN CC[C@H](C#N)NC[C@H]1CCOC[C@H]1C 308594361 573475506 /nfs/dbraw/zinc/47/55/06/573475506.db2.gz LSSSBYSLGQACTG-GMTAPVOTSA-N 0 0 196.294 1.551 10 30 ADEERN C[C@@H](CC=O)[C@@H]1CCOC(C)(C)O1 238412144 573475550 /nfs/dbraw/zinc/47/55/50/573475550.db2.gz GNVDJPPVSBOLMG-IUCAKERBSA-N 0 0 186.251 1.753 10 30 ADEERN CCCCCCC[C@]1(C)NCC(=O)N1 308593834 573475570 /nfs/dbraw/zinc/47/55/70/573475570.db2.gz LMGMCBBCEZREPA-LLVKDONJSA-N 0 0 198.310 1.783 10 30 ADEERN C[NH+](C)CCc1ccc(O)c(C#N)c1 258045160 573475612 /nfs/dbraw/zinc/47/56/12/573475612.db2.gz KCJXJXRFOGOOAE-UHFFFAOYSA-N 0 0 190.246 1.368 10 30 ADEERN Cc1cnc(C(=O)[C@H](C)C#N)c(F)c1 238411972 573475647 /nfs/dbraw/zinc/47/56/47/573475647.db2.gz PALILYLTKISHDX-SSDOTTSWSA-N 0 0 192.193 1.872 10 30 ADEERN C#C[C@H](O)[C@@H](C)/C=C(C)/C=C(\C)CO 308593954 573475667 /nfs/dbraw/zinc/47/56/67/573475667.db2.gz QRKGTUYIPZKRSC-CFKXWGJSSA-N 0 0 194.274 1.502 10 30 ADEERN C[C@@H](CC=O)[C@@H]1CCCC1=O 238412001 573475670 /nfs/dbraw/zinc/47/56/70/573475670.db2.gz MBTFIFWWMAAAQY-YUMQZZPRSA-N 0 0 154.209 1.581 10 30 ADEERN CC(=O)C(C)C=C[C@@H]1OCCC[C@H]1O 308585419 573475715 /nfs/dbraw/zinc/47/57/15/573475715.db2.gz LZUXFDZYGCASOG-DFMQLTNGSA-N 0 0 198.262 1.452 10 30 ADEERN C=C=CCC#C[C@@H](C)O 238412075 573475772 /nfs/dbraw/zinc/47/57/72/573475772.db2.gz QFMGJUHGLLIOMR-MRVPVSSYSA-N 0 0 122.167 1.102 10 30 ADEERN CC1=C[C@@](C)([C@@H](C)CC=O)OC1=O 238412291 573475813 /nfs/dbraw/zinc/47/58/13/573475813.db2.gz DJCPTIJHVULQAI-WPRPVWTQSA-N 0 0 182.219 1.473 10 30 ADEERN C#CC[C@H](O)[C@@H](CCCC)[C@H](O)C=C 308593899 573475823 /nfs/dbraw/zinc/47/58/23/573475823.db2.gz QPICDVYDCBUOEO-TUAOUCFPSA-N 0 0 196.290 1.724 10 30 ADEERN N#CC(=O)NCC1CCCCC1 258665594 573475846 /nfs/dbraw/zinc/47/58/46/573475846.db2.gz IXFXKTBGLXRWCW-UHFFFAOYSA-N 0 0 166.224 1.206 10 30 ADEERN C=CC[C@@H](CC1(COC)CCC1)NN 308585091 573475883 /nfs/dbraw/zinc/47/58/83/573475883.db2.gz RKOLHNKQLQXOIZ-JTQLQIEISA-N 0 0 198.310 1.601 10 30 ADEERN CC1=CCCC[C@@]1(O)CC#C[C@@H](C)O 238412706 573475891 /nfs/dbraw/zinc/47/58/91/573475891.db2.gz GGTJNZOQNUITDA-VXGBXAGGSA-N 0 0 194.274 1.622 10 30 ADEERN C[C@@H](O)C#CC[C@@H](O)c1ccccc1 238412580 573475091 /nfs/dbraw/zinc/47/50/91/573475091.db2.gz UUIZTJJCWVYEIQ-ZYHUDNBSSA-N 0 0 190.242 1.494 10 30 ADEERN C[C@H](O)C#CCCCCC#C[C@@H](C)O 238412225 573475095 /nfs/dbraw/zinc/47/50/95/573475095.db2.gz NIAWHOCVFJRUGB-TXEJJXNPSA-N 0 0 194.274 1.315 10 30 ADEERN C[C@H](C#N)[C@H]1CCCC(=O)C1 238413448 573479222 /nfs/dbraw/zinc/47/92/22/573479222.db2.gz CRHMSQIZIYRIRY-SFYZADRCSA-N 0 0 151.209 1.905 10 30 ADEERN Cc1c([C@@H](C)C#N)nc[nH]c1=O 107287564 573479253 /nfs/dbraw/zinc/47/92/53/573479253.db2.gz MWPNUBVLGIDUPN-YFKPBYRVSA-N 0 0 163.180 1.118 10 30 ADEERN O=CCCC(=O)NC1(C2CC2)CC1 308392299 573479265 /nfs/dbraw/zinc/47/92/65/573479265.db2.gz ZGWOGVGJCNCVNT-UHFFFAOYSA-N 0 0 181.235 1.024 10 30 ADEERN CO[C@]1(C)CC(=O)C(C)=C(C)O1 238413328 573479307 /nfs/dbraw/zinc/47/93/07/573479307.db2.gz JXMAIISBHXGTIC-VIFPVBQESA-N 0 0 170.208 1.632 10 30 ADEERN C=C/C=C/C#C[C@@H](C)O 238413669 573479352 /nfs/dbraw/zinc/47/93/52/573479352.db2.gz SIULFUJVTCCEAA-WTSVBCDHSA-N 0 0 122.167 1.113 10 30 ADEERN Cn1cc(C2(CC#N)CC2)cn1 259469910 573479366 /nfs/dbraw/zinc/47/93/66/573479366.db2.gz BJGYLSIRGZETBD-UHFFFAOYSA-N 0 0 161.208 1.365 10 30 ADEERN C[C@@H](CC#N)CCC=O 238413990 573479379 /nfs/dbraw/zinc/47/93/79/573479379.db2.gz XEEYAKYOQINHIY-SSDOTTSWSA-N 0 0 125.171 1.515 10 30 ADEERN C=C[C@H](O)C12C3CCC1C32[C@@H](O)C=C 308596988 573479402 /nfs/dbraw/zinc/47/94/02/573479402.db2.gz SIUSVQUMSYROJN-NYMUROPISA-N 0 0 192.258 1.106 10 30 ADEERN CCOc1cncc(CCC=O)c1 124457370 573479453 /nfs/dbraw/zinc/47/94/53/573479453.db2.gz FFGCVBLRJFMVNS-UHFFFAOYSA-N 0 0 179.219 1.612 10 30 ADEERN Cc1[nH]c(-c2cccnc2)c(C#N)c1O 259467185 573479559 /nfs/dbraw/zinc/47/95/59/573479559.db2.gz POVQCBXRTZZFTG-UHFFFAOYSA-N 0 0 199.213 1.962 10 30 ADEERN Cc1ccc([C@@H](O)C#C[C@@H](C)O)cc1 238413359 573479587 /nfs/dbraw/zinc/47/95/87/573479587.db2.gz IDBXDTDLFYWNTR-PWSUYJOCSA-N 0 0 190.242 1.413 10 30 ADEERN C[C@@H](O)C#C[C@H](O)c1cccs1 238413431 573479613 /nfs/dbraw/zinc/47/96/13/573479613.db2.gz QOZLBGBONVIXCA-SFYZADRCSA-N 0 0 182.244 1.166 10 30 ADEERN CCc1ccc([C@@H](C=O)[NH2+]C)cc1 259464691 573479614 /nfs/dbraw/zinc/47/96/14/573479614.db2.gz PSFIKPKEVAXXFM-LLVKDONJSA-N 0 0 177.247 1.708 10 30 ADEERN N#Cc1ccc(F)cc1CNCCF 308596472 573479658 /nfs/dbraw/zinc/47/96/58/573479658.db2.gz 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CC1=C(C#CC[C@H](C)O)CCCC1=O 238423712 573519165 /nfs/dbraw/zinc/51/91/65/573519165.db2.gz IQGNSPRHFZJQBW-VIFPVBQESA-N 0 0 192.258 1.830 10 30 ADEERN N#Cc1cc2c(C=O)c[nH]c2o1 259613977 573519198 /nfs/dbraw/zinc/51/91/98/573519198.db2.gz FCQCUEZZNYFBFW-UHFFFAOYSA-N 0 0 160.132 1.445 10 30 ADEERN C[C@H]([NH3+])c1ccc(C#N)c(C(=O)[O-])c1 238424206 573519210 /nfs/dbraw/zinc/51/92/10/573519210.db2.gz SZUYMJQOGNKXBG-LURJTMIESA-N 0 0 190.202 1.276 10 30 ADEERN O=CCc1cc(C2CC2)ncn1 107327558 573519249 /nfs/dbraw/zinc/51/92/49/573519249.db2.gz GHJYBRLUOUSTBE-UHFFFAOYSA-N 0 0 162.192 1.095 10 30 ADEERN C/C=C\CC[C@@H]1O[C@H]1CO 211870484 573519253 /nfs/dbraw/zinc/51/92/53/573519253.db2.gz MXTGXMRDYRHKIB-YWUCGTOHSA-N 0 0 142.198 1.102 10 30 ADEERN Cn1cc(CC=O)c(C2CC2)n1 107328151 573519257 /nfs/dbraw/zinc/51/92/57/573519257.db2.gz RVCBNNZNQQWKCD-UHFFFAOYSA-N 0 0 164.208 1.039 10 30 ADEERN C=C(C)CCO[C@@H]1C=C[C@@H](O)[C@@H](C)O1 308603731 573519284 /nfs/dbraw/zinc/51/92/84/573519284.db2.gz 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107327016 573519593 /nfs/dbraw/zinc/51/95/93/573519593.db2.gz WDHXDAULGIEHQZ-UHFFFAOYSA-N 0 0 160.176 1.076 10 30 ADEERN C=CC[C@@H]1CC[C@@H]([C@H](O)C=C)O1 215232596 573519669 /nfs/dbraw/zinc/51/96/69/573519669.db2.gz UAMQYKRHHGNEJF-BBBLOLIVSA-N 0 0 168.236 1.657 10 30 ADEERN COc1cc([C@H](N)CC#N)co1 238424105 573519700 /nfs/dbraw/zinc/51/97/00/573519700.db2.gz WNNFLVMTAHTQKI-SSDOTTSWSA-N 0 0 166.180 1.202 10 30 ADEERN Cc1nocc1-c1ncc(CC#N)o1 259484653 573519733 /nfs/dbraw/zinc/51/97/33/573519733.db2.gz CJHPLTQXNGQRSE-UHFFFAOYSA-N 0 0 189.174 1.704 10 30 ADEERN O=CCc1cc2ccccn2n1 107327003 573519736 /nfs/dbraw/zinc/51/97/36/573519736.db2.gz SNWPREBFYPQLMZ-UHFFFAOYSA-N 0 0 160.176 1.076 10 30 ADEERN N#CC[C@H]1CCCc2c1nc[nH]c2=O 259484549 573519780 /nfs/dbraw/zinc/51/97/80/573519780.db2.gz CGUNGKDUBKBUMK-SSDOTTSWSA-N 0 0 189.218 1.516 10 30 ADEERN CO[C@]1(C2CCCC2)CO1 238424477 573519783 /nfs/dbraw/zinc/51/97/83/573519783.db2.gz FMQLAFORWBLJAG-MRVPVSSYSA-N 0 0 142.198 1.550 10 30 ADEERN 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257828953 573532488 /nfs/dbraw/zinc/53/24/88/573532488.db2.gz IOGHEJXPDQJMMQ-JTQLQIEISA-N 0 0 189.258 1.981 10 30 ADEERN Cc1nc(CC=O)ccc1Cl 107332176 573532492 /nfs/dbraw/zinc/53/24/92/573532492.db2.gz VPYWDQXHIVYYBW-UHFFFAOYSA-N 0 0 169.611 1.785 10 30 ADEERN CN(C)c1ccc2c(c1)[C@@H](C=O)CC2 257828954 573532497 /nfs/dbraw/zinc/53/24/97/573532497.db2.gz IOGHEJXPDQJMMQ-SNVBAGLBSA-N 0 0 189.258 1.981 10 30 ADEERN CN[C@]1(C#N)CC[C@H](OC(C)(C)C)C1 86623284 573532516 /nfs/dbraw/zinc/53/25/16/573532516.db2.gz GXFMPLZDFBBLMI-GXSJLCMTSA-N 0 0 196.294 1.836 10 30 ADEERN C[C@@H](C#Cc1cccs1)CO 238429504 573532533 /nfs/dbraw/zinc/53/25/33/573532533.db2.gz NMQCGPIMPINGIX-QMMMGPOBSA-N 0 0 166.245 1.728 10 30 ADEERN CN[C@@H](CC#N)c1cc[nH]c1 259490906 573532559 /nfs/dbraw/zinc/53/25/59/573532559.db2.gz RICYKTULEHPUPR-QMMMGPOBSA-N 0 0 149.197 1.189 10 30 ADEERN C=C[C@H](O)[C@H](C)c1ccoc1 238429079 573532569 /nfs/dbraw/zinc/53/25/69/573532569.db2.gz PCLNQFVXMIFLCO-APPZFPTMSA-N 0 0 152.193 1.930 10 30 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/nfs/dbraw/zinc/53/70/55/573537055.db2.gz NACQPDAEQAYMFJ-ZCFIWIBFSA-N 0 0 124.183 1.788 10 30 ADEERN Cc1c[nH]nc1-c1cc(C#N)sn1 259495257 573537095 /nfs/dbraw/zinc/53/70/95/573537095.db2.gz TWTBKQHFXMSWPG-UHFFFAOYSA-N 0 0 190.231 1.713 10 30 ADEERN N#CCc1ccc2[nH]c(=O)cnc2c1 258053737 573537108 /nfs/dbraw/zinc/53/71/08/573537108.db2.gz KVULLMORATUEIZ-UHFFFAOYSA-N 0 0 185.186 1.401 10 30 ADEERN COc1ccc(CS)c(N)c1 258052763 573537175 /nfs/dbraw/zinc/53/71/75/573537175.db2.gz FSCLUEHJDVWRJZ-UHFFFAOYSA-N 0 0 169.249 1.707 10 30 ADEERN COc1ccc(CCC=O)c(O)c1F 258053542 573537220 /nfs/dbraw/zinc/53/72/20/573537220.db2.gz KSACCCAGMZCMRT-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN N#C[C@@H]1Cc2c(ccc(F)c2N)S1 259491978 573537224 /nfs/dbraw/zinc/53/72/24/573537224.db2.gz SPDQPSMICMXVLU-YFKPBYRVSA-N 0 0 194.234 1.948 10 30 ADEERN O=C[C@]1(F)CCSC1 257829347 573537351 /nfs/dbraw/zinc/53/73/51/573537351.db2.gz IXPWYCFCUIEKAU-RXMQYKEDSA-N 0 0 134.175 1.031 10 30 ADEERN C=C1C=C(C)C(=O)C1 224241603 573537372 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179.263 1.561 10 30 ADEERN C#C[C@H](C)NC(=O)[C@H]1C[C@@H]1CCC 393531555 573537778 /nfs/dbraw/zinc/53/77/78/573537778.db2.gz ABUUEXDTSLEJAJ-GUBZILKMSA-N 0 0 179.263 1.561 10 30 ADEERN CC/C(C#C[C@@H](O)CC(C)C)=C/CO 308618124 573537937 /nfs/dbraw/zinc/53/79/37/573537937.db2.gz BXAHRESXSIUWTM-SEVUFMINSA-N 0 0 196.290 1.726 10 30 ADEERN CC(C)(C)C#Cc1cccc(C[NH3+])n1 585143695 573538293 /nfs/dbraw/zinc/53/82/93/573538293.db2.gz GZXKISGWUYCQHN-UHFFFAOYSA-N 0 0 188.274 1.938 10 30 ADEERN N#CC1(C2(c3ccc[nH]3)COC2)CC1 259104858 573537951 /nfs/dbraw/zinc/53/79/51/573537951.db2.gz FQOAFBCRLKVGQE-UHFFFAOYSA-N 0 0 188.230 1.586 10 30 ADEERN C[C@H]1CCCC[C@]12C(=O)C=CNC2=O 238430471 573538033 /nfs/dbraw/zinc/53/80/33/573538033.db2.gz PPDIEJWCRQKHLB-GZMMTYOYSA-N 0 0 193.246 1.396 10 30 ADEERN C[C@@H](O)C#Cc1ccc(N)c(F)c1 585143696 573538108 /nfs/dbraw/zinc/53/81/08/573538108.db2.gz HCLYHPFUTLCNBT-SSDOTTSWSA-N 0 0 179.194 1.140 10 30 ADEERN CC(C)(C)n1nc2c(c1C#N)CCC2 257829213 573538302 /nfs/dbraw/zinc/53/83/02/573538302.db2.gz IPSBMZXWYSLTSG-UHFFFAOYSA-N 0 0 189.262 1.998 10 30 ADEERN CC(C)CCN1CCC[C@@](N)(C#N)C1 259493239 573538158 /nfs/dbraw/zinc/53/81/58/573538158.db2.gz SFFWRZHMWBLGGH-LLVKDONJSA-N 0 0 195.310 1.349 10 30 ADEERN Cc1ccoc1/C=N/O 224259866 573538193 /nfs/dbraw/zinc/53/81/93/573538193.db2.gz UXARVJRXMBFIBA-QPJJXVBHSA-N 0 0 125.127 1.396 10 30 ADEERN C=C1NC(=O)[C@H](C)C1(C)C 238435941 573546237 /nfs/dbraw/zinc/54/62/37/573546237.db2.gz GSJLRQXXUCASAK-YFKPBYRVSA-N 0 0 139.198 1.292 10 30 ADEERN CC(C)N1Cc2coc(C#N)c2C1 259499140 573546285 /nfs/dbraw/zinc/54/62/85/573546285.db2.gz ULDSYTYSDNFUKS-UHFFFAOYSA-N 0 0 176.219 1.875 10 30 ADEERN Cc1cccc(-n2nnc(N)c2C#N)c1 259614812 573546310 /nfs/dbraw/zinc/54/63/10/573546310.db2.gz BRTOZXAQFDFFSL-UHFFFAOYSA-N 0 0 199.217 1.030 10 30 ADEERN Cc1ccc(CC[C@@](C)(O)C=O)cc1 257824774 573546341 /nfs/dbraw/zinc/54/63/41/573546341.db2.gz GYNBAVMJTLBKJG-GFCCVEGCSA-N 0 0 192.258 1.878 10 30 ADEERN CON(C)C[C@H](C#N)c1ccccc1 308619424 573546396 /nfs/dbraw/zinc/54/63/96/573546396.db2.gz UESJXIHUXZRTQL-NSHDSACASA-N 0 0 190.246 1.787 10 30 ADEERN OCCC(/C=C/c1ccccc1)=NO 308626652 573546439 /nfs/dbraw/zinc/54/64/39/573546439.db2.gz MYNNPSGLEHTZPE-WQAKAUOBSA-N 0 0 191.230 1.912 10 30 ADEERN OCCON=C/C=C\c1ccccc1 308627023 573546488 /nfs/dbraw/zinc/54/64/88/573546488.db2.gz OCRLPZROCJVTDY-RMPRAXAASA-N 0 0 191.230 1.695 10 30 ADEERN O=C(CCS)Nc1cc[nH]c1 258767645 573546494 /nfs/dbraw/zinc/54/64/94/573546494.db2.gz WPPRGYODEOYBEY-UHFFFAOYSA-N 0 0 170.237 1.273 10 30 ADEERN COC(=O)[C@H](C#N)c1cccs1 86657909 573546530 /nfs/dbraw/zinc/54/65/30/573546530.db2.gz MSNUTFOAZYEMCE-ZCFIWIBFSA-N 0 0 181.216 1.528 10 30 ADEERN C[C@H](CO)[C@@H](O)C#Cc1ccccc1 238435738 573546591 /nfs/dbraw/zinc/54/65/91/573546591.db2.gz TYZAXCPWUIRAIR-PWSUYJOCSA-N 0 0 190.242 1.027 10 30 ADEERN COc1ccc([C@@H](F)C=O)c(OC)c1 257825266 573546595 /nfs/dbraw/zinc/54/65/95/573546595.db2.gz HCQZWUAMDVSOTQ-VIFPVBQESA-N 0 0 198.193 1.913 10 30 ADEERN 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573549749 /nfs/dbraw/zinc/54/97/49/573549749.db2.gz CHYHZQOVMKLLCI-SCZZXKLOSA-N 0 0 163.220 1.937 10 30 ADEERN C=CCC[C@H]1C[C@H](C)NC1=O 238438349 573549767 /nfs/dbraw/zinc/54/97/67/573549767.db2.gz DAGGZLLWRKKSTJ-YUMQZZPRSA-N 0 0 153.225 1.477 10 30 ADEERN C=C=C[C@@H](CO)[C@H](C)C=C 238436843 573549775 /nfs/dbraw/zinc/54/97/75/573549775.db2.gz ZXKWAJDFFWSPJF-BDAKNGLRSA-N 0 0 138.210 1.758 10 30 ADEERN C[C@H]1c2cccn2C[C@@H]1C=O 238437135 573549920 /nfs/dbraw/zinc/54/99/20/573549920.db2.gz SRWAVKXCLDUKFA-HTQZYQBOSA-N 0 0 149.193 1.420 10 30 ADEERN C=C1C[C@@](C)(O)[C@](C)(C(C)=O)C1 197381293 573549933 /nfs/dbraw/zinc/54/99/33/573549933.db2.gz ZQYSWSAORDKUHG-VHSXEESVSA-N 0 0 168.236 1.683 10 30 ADEERN CC[C@](C)(C[NH2+][C@H](C)CC#N)[C@H](C)O 308629615 573549974 /nfs/dbraw/zinc/54/99/74/573549974.db2.gz YKVSNLYEKILVEX-OUAUKWLOSA-N 0 0 198.310 1.675 10 30 ADEERN C=C[C@@H]([NH3+])c1cccc(O)c1OC 238436879 573549980 /nfs/dbraw/zinc/54/99/80/573549980.db2.gz LWTFMAYQZXQROS-MRVPVSSYSA-N 0 0 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573568756 /nfs/dbraw/zinc/56/87/56/573568756.db2.gz YJGQSNQYMNPBJC-LPEHRKFASA-N 0 0 197.278 1.604 10 30 ADEERN Cc1ccc(N(C)C(=O)CCS)o1 258780839 573568759 /nfs/dbraw/zinc/56/87/59/573568759.db2.gz YMYBVLBFYUPVFD-UHFFFAOYSA-N 0 0 199.275 1.871 10 30 ADEERN C#CC/C=C\CC#CC[C@H](O)CC#C 308624757 573568785 /nfs/dbraw/zinc/56/87/85/573568785.db2.gz JOKVQOREOKONNL-FMFIFOJESA-N 0 0 186.254 1.734 10 30 ADEERN N#C[C@@H]1CCC[C@H]1N1CCCOC1=O 86681565 573568813 /nfs/dbraw/zinc/56/88/13/573568813.db2.gz ANOQFYNZRWKUBX-DTWKUNHWSA-N 0 0 194.234 1.521 10 30 ADEERN C[C@H](C=O)[C@@H]1CCCSC1 107400174 573568821 /nfs/dbraw/zinc/56/88/21/573568821.db2.gz QSWDINBWTUJDNF-HTQZYQBOSA-N 0 0 158.266 1.965 10 30 ADEERN CN(Cc1cccnc1)C(C)(C)C#N 258780098 573568846 /nfs/dbraw/zinc/56/88/46/573568846.db2.gz LHYXVPRJGDIQKF-UHFFFAOYSA-N 0 0 189.262 1.816 10 30 ADEERN CC(C)C1CN([C@H](C)CC#N)C1 86681218 573568862 /nfs/dbraw/zinc/56/88/62/573568862.db2.gz IULOGOPXHNVYPR-SECBINFHSA-N 0 0 166.268 1.876 10 30 ADEERN N[C@H](C=O)c1ccc(F)cc1F 259511523 573568868 /nfs/dbraw/zinc/56/88/68/573568868.db2.gz VFBJOPCHYKCLJW-MRVPVSSYSA-N 0 0 171.146 1.164 10 30 ADEERN Cn1oc(=O)c2ccc(C#N)cc21 257831991 573568885 /nfs/dbraw/zinc/56/88/85/573568885.db2.gz JXJOUCUCNSHOJP-UHFFFAOYSA-N 0 0 174.159 1.003 10 30 ADEERN OCC#C/C=C\CCC1OCCCO1 308625264 573568909 /nfs/dbraw/zinc/56/89/09/573568909.db2.gz KDHXLQKHBJGWBD-UPHRSURJSA-N 0 0 196.246 1.082 10 30 ADEERN CC[C@H](CC#N)N1CC2(CC2)C1 86681467 573568917 /nfs/dbraw/zinc/56/89/17/573568917.db2.gz YBSNMEWMEHTCHQ-SECBINFHSA-N 0 0 164.252 1.774 10 30 ADEERN O=CC[C@H](F)c1ccccc1O 258501240 573569843 /nfs/dbraw/zinc/56/98/43/573569843.db2.gz KXTPAYYFEHKGOU-QMMMGPOBSA-N 0 0 168.167 1.992 10 30 ADEERN C/C=C\C(=O)[C@H](O)[C@H](C)CC 393537180 573569856 /nfs/dbraw/zinc/56/98/56/573569856.db2.gz YDVSPRDKAGGVOW-NOFMJIGPSA-N 0 0 156.225 1.539 10 30 ADEERN C[C@@H](C#N)CN1CC2(CCC2)C1 86681392 573569863 /nfs/dbraw/zinc/56/98/63/573569863.db2.gz FAZMDSPHBJDJBI-VIFPVBQESA-N 0 0 164.252 1.632 10 30 ADEERN C=CC[NH2+][C@H](C(=O)N(C)C)[C@@H](C)CC 308625705 573569879 /nfs/dbraw/zinc/56/98/79/573569879.db2.gz VYNJKAMUVMVBEW-UWVGGRQHSA-N 0 0 198.310 1.265 10 30 ADEERN C[C@@H](C=O)[C@@H]1CCCSC1 107400172 573569881 /nfs/dbraw/zinc/56/98/81/573569881.db2.gz QSWDINBWTUJDNF-JGVFFNPUSA-N 0 0 158.266 1.965 10 30 ADEERN N#C[C@@H]1CCC[C@H]1N1CCCNC1=O 86681602 573569913 /nfs/dbraw/zinc/56/99/13/573569913.db2.gz JBNNECQTUCWLEV-DTWKUNHWSA-N 0 0 193.250 1.094 10 30 ADEERN C[C@H](C#N)CN1CC=CCC1 75423202 573569928 /nfs/dbraw/zinc/56/99/28/573569928.db2.gz KDDPBLUVPWNRNC-SECBINFHSA-N 0 0 150.225 1.408 10 30 ADEERN CCCCCCCc1[nH]c(=O)[nH]c1N 126578571 573569935 /nfs/dbraw/zinc/56/99/35/573569935.db2.gz LTVIPSGKFZGTSS-QMMMGPOBSA-N 0 0 197.282 1.796 10 30 ADEERN C[C@@H](CC#N)N1CC2(CCC2)C1 86681185 573569942 /nfs/dbraw/zinc/56/99/42/573569942.db2.gz QYSDHCLSGMIXIR-VIFPVBQESA-N 0 0 164.252 1.774 10 30 ADEERN C=C[C@H](C)[C@@H](C)[C@H](O)C(=C)C(=O)OC 308624889 573569970 /nfs/dbraw/zinc/56/99/70/573569970.db2.gz JWEHUBCYFURKAD-XKSSXDPKSA-N 0 0 198.262 1.535 10 30 ADEERN CC(=O)OC(C)(C)C#C/C=C(\C)CO 308625811 573569992 /nfs/dbraw/zinc/56/99/92/573569992.db2.gz LCVARDVPFKJOOY-RMKNXTFCSA-N 0 0 196.246 1.270 10 30 ADEERN Cc1c(C(F)F)cc(N)nc1CC#N 238445771 573570037 /nfs/dbraw/zinc/57/00/37/573570037.db2.gz JJJKYJALFOHZDC-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN CC1=CCN(C[C@@H](C)C#N)CC1 75423251 573570042 /nfs/dbraw/zinc/57/00/42/573570042.db2.gz GDGVNWLRJWEBSL-JTQLQIEISA-N 0 0 164.252 1.798 10 30 ADEERN C[C@@H]1CCC(=O)C[C@H]1CCC=O 238433578 573570053 /nfs/dbraw/zinc/57/00/53/573570053.db2.gz WTYAKUVUYGVTGW-RKDXNWHRSA-N 0 0 168.236 1.971 10 30 ADEERN CCC1CN([C@@H](C)CC#N)C1 86681229 573570056 /nfs/dbraw/zinc/57/00/56/573570056.db2.gz NMJLJNRORYUNAI-QMMMGPOBSA-N 0 0 152.241 1.630 10 30 ADEERN O=C[C@H]1C[C@@H]1c1ccc(O)cc1 75422211 573570090 /nfs/dbraw/zinc/57/00/90/573570090.db2.gz KRZQIQAVSZTFHS-PSASIEDQSA-N 0 0 162.188 1.695 10 30 ADEERN CC1CN([C@@H](C)CC#N)C1 86681189 573570121 /nfs/dbraw/zinc/57/01/21/573570121.db2.gz VFYZEXVOHOBBCM-QMMMGPOBSA-N 0 0 138.214 1.240 10 30 ADEERN CC[C@@H](CC#N)N1CCCOC1=O 86681477 573570132 /nfs/dbraw/zinc/57/01/32/573570132.db2.gz AASXAISPLXTWDU-QMMMGPOBSA-N 0 0 182.223 1.521 10 30 ADEERN C#CC[C@@H](/C=C\C(=O)OCC)CCO 308625602 573570136 /nfs/dbraw/zinc/57/01/36/573570136.db2.gz KWUQHLWACBJZSN-GFVADAIESA-N 0 0 196.246 1.128 10 30 ADEERN CC[C@@H](C)ON=Cc1cncnc1 393536802 573570140 /nfs/dbraw/zinc/57/01/40/573570140.db2.gz AVWGLAINKRGVEU-MRVPVSSYSA-N 0 0 179.223 1.626 10 30 ADEERN C[C@@H](C#N)CNC(C)(C)C[NH+](C)C 308633186 573570152 /nfs/dbraw/zinc/57/01/52/573570152.db2.gz VAIONSBYDIYFAB-VIFPVBQESA-N 0 0 183.299 1.076 10 30 ADEERN C[C@@H](C#N)CN1CC(C)(C)C1 86681447 573570189 /nfs/dbraw/zinc/57/01/89/573570189.db2.gz IECGRTBPKYTREJ-QMMMGPOBSA-N 0 0 152.241 1.488 10 30 ADEERN CN[C@H](C#N)C1CCSCC1 259513955 573570241 /nfs/dbraw/zinc/57/02/41/573570241.db2.gz CIERGKXFSVTAEQ-MRVPVSSYSA-N 0 0 170.281 1.241 10 30 ADEERN C/C=C\C(=O)[C@H](O)[C@@H](C)CC 393537177 573570266 /nfs/dbraw/zinc/57/02/66/573570266.db2.gz YDVSPRDKAGGVOW-JSCIZMSRSA-N 0 0 156.225 1.539 10 30 ADEERN C=C[C@H](C)[C@H](C)[C@H](O)C(=C)C(=O)OC 308624888 573570283 /nfs/dbraw/zinc/57/02/83/573570283.db2.gz JWEHUBCYFURKAD-NRPADANISA-N 0 0 198.262 1.535 10 30 ADEERN C#CCN(CC=C)c1cccnc1C#N 308892951 573570295 /nfs/dbraw/zinc/57/02/95/573570295.db2.gz YMYXVGHJXJHZHT-UHFFFAOYSA-N 0 0 197.241 1.579 10 30 ADEERN CC[C@@H](C#N)N[C@@H](CO)CC(C)(C)C 393537796 573570317 /nfs/dbraw/zinc/57/03/17/573570317.db2.gz BNZSDTXNQJDKPW-VHSXEESVSA-N 0 0 198.310 1.675 10 30 ADEERN C[C@H](CC#N)N1CC2(CCOCC2)C1 86681206 573570329 /nfs/dbraw/zinc/57/03/29/573570329.db2.gz CRYPUOOOGGHGSZ-SNVBAGLBSA-N 0 0 194.278 1.401 10 30 ADEERN C=CC[N@H+](CC(=O)[O-])[C@@H]1C[C@@H](C)[C@@H]1C 308623671 573570353 /nfs/dbraw/zinc/57/03/53/573570353.db2.gz YJGQSNQYMNPBJC-KXUCPTDWSA-N 0 0 197.278 1.604 10 30 ADEERN O=C[C@H]1C[C@@H]1c1cccc(O)c1 75422290 573570356 /nfs/dbraw/zinc/57/03/56/573570356.db2.gz CZGWNPSTIDQDJF-PSASIEDQSA-N 0 0 162.188 1.695 10 30 ADEERN C[C@H](CC#N)N1CCCOC1=O 86681196 573570374 /nfs/dbraw/zinc/57/03/74/573570374.db2.gz FSNHXXLPBMQVEM-SSDOTTSWSA-N 0 0 168.196 1.131 10 30 ADEERN C[C@H]1CC[N@@H+]1CCCC#N 86681300 573570398 /nfs/dbraw/zinc/57/03/98/573570398.db2.gz CMIVSUNROSXGAE-QMMMGPOBSA-N 0 0 138.214 1.384 10 30 ADEERN CC[C@H](CC#N)N1CCCOC1=O 86681479 573570401 /nfs/dbraw/zinc/57/04/01/573570401.db2.gz AASXAISPLXTWDU-MRVPVSSYSA-N 0 0 182.223 1.521 10 30 ADEERN CC[C@H](C#N)C(F)F 257832673 573573815 /nfs/dbraw/zinc/57/38/15/573573815.db2.gz KSDSURJZDCAPSL-SCSAIBSYSA-N 0 0 119.114 1.801 10 30 ADEERN CNC(=NN)c1cc(C)c(C)s1 83631951 573573282 /nfs/dbraw/zinc/57/32/82/573573282.db2.gz XMMWENXRSUIPTH-UHFFFAOYSA-N 0 0 183.280 1.205 10 30 ADEERN C[C@H](C=O)[C@H]1CCC2(OCCO2)[C@@H]1C 238444094 573573323 /nfs/dbraw/zinc/57/33/23/573573323.db2.gz RZJJGEVPXGPRHJ-OPRDCNLKSA-N 0 0 198.262 1.611 10 30 ADEERN O=CC[C@H]1C[C@@]12CCCOC2 211928934 573573367 /nfs/dbraw/zinc/57/33/67/573573367.db2.gz NZCIRQHYPIJERW-DTWKUNHWSA-N 0 0 154.209 1.392 10 30 ADEERN Cc1[nH]c(-c2nc[nH]c2C)nc1C#N 259514438 573573456 /nfs/dbraw/zinc/57/34/56/573573456.db2.gz RPNWNCTXCMBKPY-UHFFFAOYSA-N 0 0 187.206 1.288 10 30 ADEERN Nc1ncccc1C(=O)C1=CCCC1 236366584 573573458 /nfs/dbraw/zinc/57/34/58/573573458.db2.gz MRCWSDTUVSQFNM-UHFFFAOYSA-N 0 0 188.230 1.957 10 30 ADEERN N#Cc1c[nH]nc1NCCCF 306294874 573573490 /nfs/dbraw/zinc/57/34/90/573573490.db2.gz WJJHSDIGFAOXHY-UHFFFAOYSA-N 0 0 168.175 1.053 10 30 ADEERN Cc1ccc(N(C)CC=O)cc1C 258782945 573573530 /nfs/dbraw/zinc/57/35/30/573573530.db2.gz BRYGDJUOUPVICH-UHFFFAOYSA-N 0 0 177.247 1.939 10 30 ADEERN CN(CCCC#N)C(=O)c1ccco1 259514558 573573540 /nfs/dbraw/zinc/57/35/40/573573540.db2.gz WPPKVHAJRRIMJX-UHFFFAOYSA-N 0 0 192.218 1.655 10 30 ADEERN C=C[C@@](C)(CO)C/C=C\C(=O)OCC 308634611 573573553 /nfs/dbraw/zinc/57/35/53/573573553.db2.gz XQAWCEIOMSIEFS-JMEBYUIHSA-N 0 0 198.262 1.680 10 30 ADEERN CN(C(=O)C#N)c1cc(F)ccc1F 258782471 573573595 /nfs/dbraw/zinc/57/35/95/573573595.db2.gz YOUSVASMGYZHJO-UHFFFAOYSA-N 0 0 196.156 1.451 10 30 ADEERN Cc1ccc(C[C@@H](N)C#N)c(C)c1 259113590 573573605 /nfs/dbraw/zinc/57/36/05/573573605.db2.gz RFDYIZHFDOANSC-LLVKDONJSA-N 0 0 174.247 1.697 10 30 ADEERN Cn1ccnc1C[C@H](CC#N)C1CC1 259515830 573573652 /nfs/dbraw/zinc/57/36/52/573573652.db2.gz AJCHKWJSZFIVRI-JTQLQIEISA-N 0 0 189.262 1.902 10 30 ADEERN N#C[C@H]1CCCC[C@H](O)C1 83632182 573573727 /nfs/dbraw/zinc/57/37/27/573573727.db2.gz JBQAWEKJNFDSLB-YUMQZZPRSA-N 0 0 139.198 1.451 10 30 ADEERN CC[C@@H](C#N)C(F)F 257832670 573573741 /nfs/dbraw/zinc/57/37/41/573573741.db2.gz KSDSURJZDCAPSL-BYPYZUCNSA-N 0 0 119.114 1.801 10 30 ADEERN OCCC[C@H]1O[C@@H]1c1ccccc1 238683100 573573775 /nfs/dbraw/zinc/57/37/75/573573775.db2.gz GOQLQMKWMZQRMK-GHMZBOCLSA-N 0 0 178.231 1.899 10 30 ADEERN O[C@@H]1CCCC1N=Nc1ccccc1 308634622 573573781 /nfs/dbraw/zinc/57/37/81/573573781.db2.gz 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259516386 573587844 /nfs/dbraw/zinc/58/78/44/573587844.db2.gz CQGCKPZNTPWIHP-OIBJUYFYSA-N 0 0 157.238 1.059 10 30 ADEERN C#CC[C@H](NN)c1ccc(CC)s1 126622669 573587932 /nfs/dbraw/zinc/58/79/32/573587932.db2.gz NVDWVZBUJMNVNC-VIFPVBQESA-N 0 0 194.303 1.838 10 30 ADEERN N#CCC[C@@H]1CC[S@@](=O)C1 259516385 573588024 /nfs/dbraw/zinc/58/80/24/573588024.db2.gz CQGCKPZNTPWIHP-GMSGAONNSA-N 0 0 157.238 1.059 10 30 ADEERN C=CCON[C@@H]1C[C@H](OC)C12CCC2 308405069 573588030 /nfs/dbraw/zinc/58/80/30/573588030.db2.gz BFAUEKKDKPEPRU-ZJUUUORDSA-N 0 0 197.278 1.651 10 30 ADEERN COC1=CC(=O)C(=N)C=C1C 238443772 573590329 /nfs/dbraw/zinc/59/03/29/573590329.db2.gz ZQQACJQOXVHFOZ-UHFFFAOYSA-N 0 0 151.165 1.065 10 30 ADEERN N#CCC[C@@H]1CCC[S@@](=O)C1 259518402 573590361 /nfs/dbraw/zinc/59/03/61/573590361.db2.gz CWJORLOZJNPBGI-LDYMZIIASA-N 0 0 171.265 1.449 10 30 ADEERN CC[C@H](C#N)N1C(=O)CC(C)(C)C1=O 83685950 573590370 /nfs/dbraw/zinc/59/03/70/573590370.db2.gz LXVVYUANDREUTA-SSDOTTSWSA-N 0 0 194.234 1.074 10 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KDYVGVLQRKPYAR-LLVKDONJSA-N 0 0 194.205 1.549 10 30 ADEERN Cc1nccc(-c2cccc(C#N)n2)n1 259615555 573590556 /nfs/dbraw/zinc/59/05/56/573590556.db2.gz GYRQGCGRMRSHKI-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN N#C[C@@H](N)c1cnc2ccc(O)cc2c1 259520648 573590614 /nfs/dbraw/zinc/59/06/14/573590614.db2.gz DCRIVNLXOZRHID-SNVBAGLBSA-N 0 0 199.213 1.464 10 30 ADEERN CC(C)Cc1noc(C#N)c1N 259521956 573590771 /nfs/dbraw/zinc/59/07/71/573590771.db2.gz XMWYSTKCMHWLMO-UHFFFAOYSA-N 0 0 165.196 1.327 10 30 ADEERN CC1=C[C@H](O)[C@@H](C)C(C)(C)C1=O 238443767 573590807 /nfs/dbraw/zinc/59/08/07/573590807.db2.gz XKCODUQDROUTGE-SFYZADRCSA-N 0 0 168.236 1.539 10 30 ADEERN C[C@H](C1=CC(=O)C(C)(C)O1)[C@@H](C)O 238443666 573590835 /nfs/dbraw/zinc/59/08/35/573590835.db2.gz SAZPHJBGQYKHKN-NKWVEPMBSA-N 0 0 184.235 1.265 10 30 ADEERN C#CC[C@@H](C)OC(=O)[C@H](C)OCC 308404961 573590850 /nfs/dbraw/zinc/59/08/50/573590850.db2.gz JDBGHLJISMKBGD-BDAKNGLRSA-N 0 0 184.235 1.366 10 30 ADEERN Cc1ccsc1[C@H](N)S 259117360 573590878 /nfs/dbraw/zinc/59/08/78/573590878.db2.gz AGPDEFPFFBKCJE-ZCFIWIBFSA-N 0 0 159.279 1.944 10 30 ADEERN C#CC(=O)[C@H]1CCC=C[C@@H]1C 238443577 573590894 /nfs/dbraw/zinc/59/08/94/573590894.db2.gz MWVSKSZVYMAHIT-IUCAKERBSA-N 0 0 148.205 1.791 10 30 ADEERN Cc1nc(C2CCOCC2)c(C#N)o1 259519001 573590920 /nfs/dbraw/zinc/59/09/20/573590920.db2.gz AROJICMIQQONJT-UHFFFAOYSA-N 0 0 192.218 1.749 10 30 ADEERN C=CC[C@H]1C=CC(=O)[C@H]1C 238443691 573590922 /nfs/dbraw/zinc/59/09/22/573590922.db2.gz ARLHWHNMBFXYJC-YUMQZZPRSA-N 0 0 136.194 1.954 10 30 ADEERN CC[C@H](C#N)[C@@H]1NCCc2nc[nH]c21 259615588 573590947 /nfs/dbraw/zinc/59/09/47/573590947.db2.gz GZBIUFHYBCVSNN-APPZFPTMSA-N 0 0 190.250 1.146 10 30 ADEERN CC(C)Oc1cnn(CC[C@H]2CO2)c1 308641276 573590317 /nfs/dbraw/zinc/59/03/17/573590317.db2.gz DEYDRKVHXYKEKD-VIFPVBQESA-N 0 0 196.250 1.459 10 30 ADEERN CCC(=O)N[C@H](C#N)CCSC 259521978 573592826 /nfs/dbraw/zinc/59/28/26/573592826.db2.gz QJSCCWSGFAXXET-ZETCQYMHSA-N 0 0 186.280 1.158 10 30 ADEERN CC(=O)/C=C\CC[C@@H]1O[C@H]1C 215284139 573592144 /nfs/dbraw/zinc/59/21/44/573592144.db2.gz VCKOLEDDTBGUQG-ATBIPZOJSA-N 0 0 154.209 1.699 10 30 ADEERN C[C@H](C=O)[C@H](C)[C@@H]1CCCO1 238443130 573592176 /nfs/dbraw/zinc/59/21/76/573592176.db2.gz LVFWYWPBMXPFOJ-VGMNWLOBSA-N 0 0 156.225 1.637 10 30 ADEERN CCN(CC)[C@@H](C#N)[C@@H]1CC[N@H+](C)C1 259519051 573592181 /nfs/dbraw/zinc/59/21/81/573592181.db2.gz ASFLCPFAFNGTIQ-MNOVXSKESA-N 0 0 195.310 1.172 10 30 ADEERN O=CC[C@@H](F)C1CC1 257833974 573592205 /nfs/dbraw/zinc/59/22/05/573592205.db2.gz LCEMKXQNYLIBRB-ZCFIWIBFSA-N 0 0 116.135 1.324 10 30 ADEERN C[C@H](CC#N)N1C(=O)CC(C)(C)C1=O 83685954 573592221 /nfs/dbraw/zinc/59/22/21/573592221.db2.gz QEQYIEYRHJCYPC-SSDOTTSWSA-N 0 0 194.234 1.074 10 30 ADEERN CC[C@](C)(O)[C@H](C)C#N 75522610 573592260 /nfs/dbraw/zinc/59/22/60/573592260.db2.gz FBVTZQBQKHLPEN-RQJHMYQMSA-N 0 0 127.187 1.307 10 30 ADEERN N#C[C@@H]1COc2ccccc2[C@@H]1O 60297998 573592289 /nfs/dbraw/zinc/59/22/89/573592289.db2.gz SHLANKBIRFOAIV-GMSGAONNSA-N 0 0 175.187 1.252 10 30 ADEERN CCCn1nc(C)c(C=NN)c1C 393538814 573592299 /nfs/dbraw/zinc/59/22/99/573592299.db2.gz OGWHEPIOYWNWIJ-UHFFFAOYSA-N 0 0 180.255 1.203 10 30 ADEERN CC(=O)/C=C\CC(C)(C)[C@H]1CO1 215284045 573592300 /nfs/dbraw/zinc/59/23/00/573592300.db2.gz ABNMUTIMSFTCJS-XRVBUDJMSA-N 0 0 168.236 1.947 10 30 ADEERN C[C@]1(O)CCC[C@@H]1C#N 75521463 573592342 /nfs/dbraw/zinc/59/23/42/573592342.db2.gz REDYMNGBHYQBOS-RQJHMYQMSA-N 0 0 125.171 1.061 10 30 ADEERN CC(C)CCCC[NH2+]C/C(N)=N/O 147561837 573592348 /nfs/dbraw/zinc/59/23/48/573592348.db2.gz UHJWNYSIXYXJIR-UHFFFAOYSA-N 0 0 187.287 1.149 10 30 ADEERN CN1CC[C@H](C=O)c2cccc(F)c21 107424269 573592379 /nfs/dbraw/zinc/59/23/79/573592379.db2.gz SLBNRWLICJXMDN-MRVPVSSYSA-N 0 0 193.221 1.948 10 30 ADEERN Cc1ccc(NCCS)nn1 259135610 573592469 /nfs/dbraw/zinc/59/24/69/573592469.db2.gz DAJORCJLOLTYSS-UHFFFAOYSA-N 0 0 169.253 1.127 10 30 ADEERN C[C@@]1(C=O)CC=CCC1 75521201 573592557 /nfs/dbraw/zinc/59/25/57/573592557.db2.gz HXKVDJIESURQMK-MRVPVSSYSA-N 0 0 124.183 1.932 10 30 ADEERN C#[N+]c1ncc(CC#N)[n-]1 259520637 573592564 /nfs/dbraw/zinc/59/25/64/573592564.db2.gz DBXJEGDOKCZCIX-UHFFFAOYSA-N 0 0 132.126 1.027 10 30 ADEERN CC[C@@H]1C[C@@H](C#N)CC[C@@H]1O 259521845 573592574 /nfs/dbraw/zinc/59/25/74/573592574.db2.gz DFDMMKNPLYBWHD-YIZRAAEISA-N 0 0 153.225 1.697 10 30 ADEERN CN1CC[C@H](C=O)c2cc(F)ccc21 107424292 573592590 /nfs/dbraw/zinc/59/25/90/573592590.db2.gz ADFVHEHWFXVWFP-MRVPVSSYSA-N 0 0 193.221 1.948 10 30 ADEERN N#CCC[C@H]1CCC[S@@](=O)C1 259518394 573592639 /nfs/dbraw/zinc/59/26/39/573592639.db2.gz CWJORLOZJNPBGI-GZMMTYOYSA-N 0 0 171.265 1.449 10 30 ADEERN Cc1cc(N)nc(C(F)F)c1C#N 238455103 573592666 /nfs/dbraw/zinc/59/26/66/573592666.db2.gz JXEYRGDFQBLLPO-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN Cc1[nH]c(CC#N)nc1-c1cccnc1 258502519 573592671 /nfs/dbraw/zinc/59/26/71/573592671.db2.gz DZEOLZLFTCMYBG-UHFFFAOYSA-N 0 0 198.229 1.846 10 30 ADEERN Cc1c(C[NH3+])ncc(C#N)c1C(F)F 238455019 573592676 /nfs/dbraw/zinc/59/26/76/573592676.db2.gz ZLTOYZIFNQLUCH-UHFFFAOYSA-N 0 0 197.188 1.658 10 30 ADEERN C#C[C@@H](O)/C(F)=C/C(F)(F)F 144498821 573592685 /nfs/dbraw/zinc/59/26/85/573592685.db2.gz NFUHOMGTPORCNY-CLBPYYFESA-N 0 0 168.089 1.396 10 30 ADEERN Cc1[nH]c(CC#N)nc1-c1ccccn1 258809023 573592718 /nfs/dbraw/zinc/59/27/18/573592718.db2.gz XMRSQXXLBTYLAO-UHFFFAOYSA-N 0 0 198.229 1.846 10 30 ADEERN CC[C@H](C#N)C(C)(C)O 75522637 573592729 /nfs/dbraw/zinc/59/27/29/573592729.db2.gz FLZFKXFISAYLQY-ZCFIWIBFSA-N 0 0 127.187 1.307 10 30 ADEERN COc1cccc(-n2ccnc2C#N)c1 259521771 573592730 /nfs/dbraw/zinc/59/27/30/573592730.db2.gz XINGIEHORGEZNJ-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN C#CC[C@@]1(OC(N)=O)CCC[C@@H]1C 238455044 573592737 /nfs/dbraw/zinc/59/27/37/573592737.db2.gz CMAKXZBYRUSPCQ-WCBMZHEXSA-N 0 0 181.235 1.664 10 30 ADEERN Cc1c(C(F)F)cnc(C#N)c1CO 238456199 573592742 /nfs/dbraw/zinc/59/27/42/573592742.db2.gz FWJAEOHARHJIFB-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN C=CC[C@]1(C=O)C[C@@H]1C 238456449 573592747 /nfs/dbraw/zinc/59/27/47/573592747.db2.gz GYMLYKCOZXULNK-JGVFFNPUSA-N 0 0 124.183 1.788 10 30 ADEERN CCO[C@@H](C)[C@@H](C)C=O 75523805 573592767 /nfs/dbraw/zinc/59/27/67/573592767.db2.gz CLWJCZGYNDVUFA-BQBZGAKWSA-N 0 0 130.187 1.246 10 30 ADEERN CC[C@](C)(O)CC#N 75518515 573592774 /nfs/dbraw/zinc/59/27/74/573592774.db2.gz ONLWETYEQPSHET-LURJTMIESA-N 0 0 113.160 1.061 10 30 ADEERN CC1(C)C[C@@H](C#N)CO1 75521458 573592792 /nfs/dbraw/zinc/59/27/92/573592792.db2.gz RYXXODCATDTJJN-LURJTMIESA-N 0 0 125.171 1.325 10 30 ADEERN CCC(=O)N[C@@H](C#N)CCSC 259521974 573592793 /nfs/dbraw/zinc/59/27/93/573592793.db2.gz QJSCCWSGFAXXET-SSDOTTSWSA-N 0 0 186.280 1.158 10 30 ADEERN Cc1ccc(C(C)(C)CNCC#N)o1 258810117 573592814 /nfs/dbraw/zinc/59/28/14/573592814.db2.gz KRBRAMRIWNOCBR-UHFFFAOYSA-N 0 0 192.262 1.979 10 30 ADEERN C#CC[C@@H](CCc1ccco1)NN 126631706 573592820 /nfs/dbraw/zinc/59/28/20/573592820.db2.gz URAZYXRPGBQBRT-VIFPVBQESA-N 0 0 178.235 1.067 10 30 ADEERN C[C@H]1CC(=O)[C@@H]2C(C)(C)[C@]12C#N 238456427 573592822 /nfs/dbraw/zinc/59/28/22/573592822.db2.gz DPFSNBJVRXXFND-SKWCMTHISA-N 0 0 163.220 1.761 10 30 ADEERN CCOCCOCCCC=O 238274638 573593972 /nfs/dbraw/zinc/59/39/72/573593972.db2.gz WPWIAWNYPJHZTN-UHFFFAOYSA-N 0 0 160.213 1.019 10 30 ADEERN N#Cc1nccc(C2CCOCC2)n1 259136331 573593978 /nfs/dbraw/zinc/59/39/78/573593978.db2.gz QRLJIXAGLZDLRU-UHFFFAOYSA-N 0 0 189.218 1.242 10 30 ADEERN Cc1[nH][nH]c2cc(C#N)nc1-2 259616123 573594003 /nfs/dbraw/zinc/59/40/03/573594003.db2.gz FJXQVROXSCRSTH-UHFFFAOYSA-N 0 0 146.153 1.071 10 30 ADEERN C[C@@H](C#N)CN1CCC(CF)CC1 689908688 573594059 /nfs/dbraw/zinc/59/40/59/573594059.db2.gz JTJLISCWRAYJQK-VIFPVBQESA-N 0 0 184.258 1.828 10 30 ADEERN N#Cc1cc2[nH]c(C=O)cc2o1 259616127 573594071 /nfs/dbraw/zinc/59/40/71/573594071.db2.gz FKFDMRUNFOPJGH-UHFFFAOYSA-N 0 0 160.132 1.445 10 30 ADEERN CC1=C(C)[C@@H](C)C[C@](C)(O)C1=O 238455084 573594089 /nfs/dbraw/zinc/59/40/89/573594089.db2.gz JLNSSPKNRIZRHN-WKEGUHRASA-N 0 0 168.236 1.683 10 30 ADEERN CN1CCN(C2CCCC2)[C@@H](C#N)C1 260365767 573594184 /nfs/dbraw/zinc/59/41/84/573594184.db2.gz NGPGEVZVDPCSMW-NSHDSACASA-N 0 0 193.294 1.069 10 30 ADEERN O=CCc1cccc(CCF)c1 238683955 573594193 /nfs/dbraw/zinc/59/41/93/573594193.db2.gz DAPFUWBZCYFDEA-UHFFFAOYSA-N 0 0 166.195 1.940 10 30 ADEERN CC(=O)C1=C(O)C=C(C)[C@H]1C 238456433 573594226 /nfs/dbraw/zinc/59/42/26/573594226.db2.gz YTDMNJBJIFWPAE-HZGVNTEJSA-N 0 0 152.193 1.357 10 30 ADEERN C=C[C@@H](C)[NH2+]Cc1cncnc1 130487657 573594243 /nfs/dbraw/zinc/59/42/43/573594243.db2.gz OSCOOQDJVOHUOP-MRVPVSSYSA-N 0 0 163.224 1.141 10 30 ADEERN C#CC[C@H](NN)c1sccc1CC 126626823 573594261 /nfs/dbraw/zinc/59/42/61/573594261.db2.gz WHHASYAJEPEFSA-VIFPVBQESA-N 0 0 194.303 1.838 10 30 ADEERN CC1(C)CC(=O)N(C(C)(C)C#N)C1=O 83685944 573594290 /nfs/dbraw/zinc/59/42/90/573594290.db2.gz JOIBEBMBOILLKZ-UHFFFAOYSA-N 0 0 194.234 1.074 10 30 ADEERN ON=CC[C@H](O)/C=C/c1ccccc1 308632304 573594302 /nfs/dbraw/zinc/59/43/02/573594302.db2.gz VVNPJRWHJMVLOL-MSGLKXONSA-N 0 0 191.230 1.911 10 30 ADEERN CC[C@H](C#N)C12OCC(C)(CO1)CO2 259616089 573594316 /nfs/dbraw/zinc/59/43/16/573594316.db2.gz VYRYJLQEEXRSLK-XNWIYYODSA-N 0 0 197.234 1.273 10 30 ADEERN C[C@H]1CC(O)=C(C=O)C(C)(C)C1 238456281 573594328 /nfs/dbraw/zinc/59/43/28/573594328.db2.gz VZLWXZMPXBJDOW-JGVFFNPUSA-N 0 0 168.236 1.827 10 30 ADEERN C[C@@]1(O)CCC[C@@H]1C#N 75521467 573594441 /nfs/dbraw/zinc/59/44/41/573594441.db2.gz REDYMNGBHYQBOS-RNFRBKRXSA-N 0 0 125.171 1.061 10 30 ADEERN CCO[C@@H](C)[C@H](C)C=O 75523825 573594476 /nfs/dbraw/zinc/59/44/76/573594476.db2.gz CLWJCZGYNDVUFA-RQJHMYQMSA-N 0 0 130.187 1.246 10 30 ADEERN C=C(C)[C@](C)(O)CC#N 75521567 573594481 /nfs/dbraw/zinc/59/44/81/573594481.db2.gz GXYQCYMDLVHVAH-SSDOTTSWSA-N 0 0 125.171 1.227 10 30 ADEERN C[C@H](C#N)c1ccc[nH]1 75519928 573594517 /nfs/dbraw/zinc/59/45/17/573594517.db2.gz WSRRGMSVMQKQQI-ZCFIWIBFSA-N 0 0 120.155 1.642 10 30 ADEERN CN[C@@H](CC#N)c1ccc(C)o1 259136744 573594525 /nfs/dbraw/zinc/59/45/25/573594525.db2.gz BXCQMHJNFLWXDL-QMMMGPOBSA-N 0 0 164.208 1.762 10 30 ADEERN C=CCN(C(C)=O)c1cccn1C 60100068 573594526 /nfs/dbraw/zinc/59/45/26/573594526.db2.gz LATWAHMSFQWEQH-UHFFFAOYSA-N 0 0 178.235 1.564 10 30 ADEERN CN1CC[C@@H](C=O)c2cc(F)ccc21 107424296 573594577 /nfs/dbraw/zinc/59/45/77/573594577.db2.gz ADFVHEHWFXVWFP-QMMMGPOBSA-N 0 0 193.221 1.948 10 30 ADEERN C#CCCCC(=O)CC1OCCO1 236399180 573594581 /nfs/dbraw/zinc/59/45/81/573594581.db2.gz LLNJQNJQAUDOPP-UHFFFAOYSA-N 0 0 182.219 1.122 10 30 ADEERN CC[C@@H](C#N)C12OCC(C)(CO1)CO2 259616087 573594584 /nfs/dbraw/zinc/59/45/84/573594584.db2.gz VYRYJLQEEXRSLK-IDKOKCKLSA-N 0 0 197.234 1.273 10 30 ADEERN Cc1cc(N)nc(CC#N)c1C(F)F 238455876 573594656 /nfs/dbraw/zinc/59/46/56/573594656.db2.gz YKCSQGXYWFYACE-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN CCn1cnc(C#N)c1C 259523099 573598094 /nfs/dbraw/zinc/59/80/94/573598094.db2.gz DMYYJFJYCNFBJM-UHFFFAOYSA-N 0 0 135.170 1.083 10 30 ADEERN N#CC[C@@H]1CO[C@@H]([C@@H]2CCCCO2)O1 258818652 573598100 /nfs/dbraw/zinc/59/81/00/573598100.db2.gz RHRAUHQEWFRHJO-KXUCPTDWSA-N 0 0 197.234 1.211 10 30 ADEERN N#Cc1ncn2nc3c(cc12)CCCC3 259520699 573598123 /nfs/dbraw/zinc/59/81/23/573598123.db2.gz ATWNPJFUAYKWBJ-UHFFFAOYSA-N 0 0 198.229 1.480 10 30 ADEERN CCO[C@H](CC)[C@@H](C)C=O 75529646 573598187 /nfs/dbraw/zinc/59/81/87/573598187.db2.gz GKSQCXOYWXYNSK-JGVFFNPUSA-N 0 0 144.214 1.637 10 30 ADEERN O=CCC[C@H]1[C@H]2CCCO[C@@H]12 211929767 573598279 /nfs/dbraw/zinc/59/82/79/573598279.db2.gz BSURMZCEEWUTMQ-YIZRAAEISA-N 0 0 154.209 1.391 10 30 ADEERN CO[C@](C)(C=O)[C@@H]1CCCOC1 257835625 573598283 /nfs/dbraw/zinc/59/82/83/573598283.db2.gz KWEGWQRLQDTWBP-RKDXNWHRSA-N 0 0 172.224 1.017 10 30 ADEERN Cc1c(-c2nccs2)noc1C#N 259524423 573598288 /nfs/dbraw/zinc/59/82/88/573598288.db2.gz SQZKUEDEXKZTDS-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN COc1cc(C#N)c2[nH]c(N)[nH+]c2c1 238456801 573598297 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573607003 /nfs/dbraw/zinc/60/70/03/573607003.db2.gz TZMUJIDXOPUVFM-UHFFFAOYSA-N 0 0 163.176 1.581 10 30 ADEERN C[C@@H]1CC[C@@]2(C=O)CC3(OCCO3)[C@@H]12 238448054 573607026 /nfs/dbraw/zinc/60/70/26/573607026.db2.gz SVFAOHRTXGSOIF-UTLUCORTSA-N 0 0 196.246 1.365 10 30 ADEERN O=C[C@@]12CCCC[C@H]1CCC2=O 75547321 573607042 /nfs/dbraw/zinc/60/70/42/573607042.db2.gz PPQXVXUBYJVRNE-WPRPVWTQSA-N 0 0 166.220 1.725 10 30 ADEERN C=C[C@]1(O)CC[C@@]2(C)C(=O)C=C[C@H]12 238447568 573607051 /nfs/dbraw/zinc/60/70/51/573607051.db2.gz DBSMUCQPJUYBNJ-GDPRMGEGSA-N 0 0 178.231 1.459 10 30 ADEERN C[C@H]1C=CC(=O)[C@H](C[C@@H](C)C=O)O1 238448265 573607084 /nfs/dbraw/zinc/60/70/84/573607084.db2.gz ILHJKUNJLXHVQL-WEDXCCLWSA-N 0 0 182.219 1.124 10 30 ADEERN C=C[C@H]([C@H]1C=CC(=O)N1)[Si](C)(C)C 238448461 573607090 /nfs/dbraw/zinc/60/70/90/573607090.db2.gz QTYVBXDHZGSFKF-RKDXNWHRSA-N 0 0 195.338 1.935 10 30 ADEERN CC1=CC[C@@]2(C=O)C=CO[C@@H]2C1 75546172 573607189 /nfs/dbraw/zinc/60/71/89/573607189.db2.gz 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148.209 1.208 10 30 ADEERN CN(C)/C=[NH+]/c1ncccc1[O-] 75546741 573610190 /nfs/dbraw/zinc/61/01/90/573610190.db2.gz KUYQKUAXYVTBQS-UXBLZVDNSA-N 0 0 165.196 1.009 10 30 ADEERN Cc1cc(C)c([C@H](N)C=O)cc1C 259528936 573610203 /nfs/dbraw/zinc/61/02/03/573610203.db2.gz WEVVGVZPTMNZNZ-LLVKDONJSA-N 0 0 177.247 1.811 10 30 ADEERN Cc1nc([C@H]2CC[C@H](C#N)N2)cs1 259528289 573610258 /nfs/dbraw/zinc/61/02/58/573610258.db2.gz BOIQVDSQDYXQKZ-HTQZYQBOSA-N 0 0 193.275 1.768 10 30 ADEERN CC1(C)C[C@H]([C@H](N)C#N)CCO1 259527165 573610278 /nfs/dbraw/zinc/61/02/78/573610278.db2.gz DVPDREJWPFAALF-HTQZYQBOSA-N 0 0 168.240 1.042 10 30 ADEERN C=CC[C@]1(O)CCC[C@@H](O)C1 142700499 573610294 /nfs/dbraw/zinc/61/02/94/573610294.db2.gz BHFXVHDKOPLFKL-BDAKNGLRSA-N 0 0 156.225 1.229 10 30 ADEERN COCc1c(OC)ccc(C#N)c1F 258067462 573610316 /nfs/dbraw/zinc/61/03/16/573610316.db2.gz LZEQFTQIBSQPFQ-UHFFFAOYSA-N 0 0 195.193 1.852 10 30 ADEERN CC1=CC[C@H]2OC=C[C@@]2(C=O)C1 75546181 573610381 /nfs/dbraw/zinc/61/03/81/573610381.db2.gz SGYPLEQKFZWLNT-ZJUUUORDSA-N 0 0 164.204 1.824 10 30 ADEERN CC1(C)C[C@@H]([C@H](N)C#N)CCO1 259527167 573610396 /nfs/dbraw/zinc/61/03/96/573610396.db2.gz DVPDREJWPFAALF-JGVFFNPUSA-N 0 0 168.240 1.042 10 30 ADEERN Cc1ccc(C#N)c2nc[nH]c12 82406062 573610434 /nfs/dbraw/zinc/61/04/34/573610434.db2.gz XXQSEDHAPAEJFR-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN C[C@H](O)C[C@@H](C#N)Nc1ccccc1 238449864 573611760 /nfs/dbraw/zinc/61/17/60/573611760.db2.gz TVDGWGFCERSTOD-ONGXEEELSA-N 0 0 190.246 1.762 10 30 ADEERN C[C@@]12CC[C@H](O)C1=CC(=O)C2 238449772 573611783 /nfs/dbraw/zinc/61/17/83/573611783.db2.gz IJLSWRBITQOELR-IUCAKERBSA-N 0 0 152.193 1.047 10 30 ADEERN CO[C@@H]1[C@H](C#N)C12CCCC2 259528214 573611801 /nfs/dbraw/zinc/61/18/01/573611801.db2.gz DYKAMGCDURPLSV-JGVFFNPUSA-N 0 0 151.209 1.715 10 30 ADEERN CC(=O)[C@@H](C)[C@H](C)CC#N 238449376 573611807 /nfs/dbraw/zinc/61/18/07/573611807.db2.gz FEFSTHPTTJOYEN-RQJHMYQMSA-N 0 0 139.198 1.761 10 30 ADEERN C=CC[C@]1(O)CCC[C@H](O)C1 142700704 573611812 /nfs/dbraw/zinc/61/18/12/573611812.db2.gz BHFXVHDKOPLFKL-IUCAKERBSA-N 0 0 156.225 1.229 10 30 ADEERN CC(=O)/C=C/[C@@H](C)C[C@H](C)O 238449366 573611816 /nfs/dbraw/zinc/61/18/16/573611816.db2.gz MMMDUOLRADKHGR-HZMPTLLJSA-N 0 0 156.225 1.539 10 30 ADEERN C#CC[N@H+](CCC)CCC1(O)CC1 308406209 573611110 /nfs/dbraw/zinc/61/11/10/573611110.db2.gz JUZIOVLSXGWIJO-UHFFFAOYSA-N 0 0 181.279 1.247 10 30 ADEERN C[C@@H]1CC[C@H](O)[C@@H](C#N)C1 259528310 573611146 /nfs/dbraw/zinc/61/11/46/573611146.db2.gz DZUXICDGYXZOOM-PRJMDXOYSA-N 0 0 139.198 1.307 10 30 ADEERN Cn1cc(NCCC(C)(C)C#N)cn1 86778675 573611174 /nfs/dbraw/zinc/61/11/74/573611174.db2.gz DKSWWFWCLAZCPP-UHFFFAOYSA-N 0 0 192.266 1.772 10 30 ADEERN C=C(C)COC(=O)CC#N 142714453 573611215 /nfs/dbraw/zinc/61/12/15/573611215.db2.gz ONHIJAPWJFIBLS-UHFFFAOYSA-N 0 0 139.154 1.019 10 30 ADEERN C=C(C)CC(=O)N(C)CC(F)(F)F 308406756 573611294 /nfs/dbraw/zinc/61/12/94/573611294.db2.gz JZOVBUNJLKNUOG-UHFFFAOYSA-N 0 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573611504 /nfs/dbraw/zinc/61/15/04/573611504.db2.gz TYRYIYOTNGGWAX-VIFPVBQESA-N 0 0 179.223 1.361 10 30 ADEERN CC[C@@H](CC#N)Nc1cnn(C)c1 86779153 573611517 /nfs/dbraw/zinc/61/15/17/573611517.db2.gz CBVGGIAMPXMXOT-QMMMGPOBSA-N 0 0 178.239 1.524 10 30 ADEERN C[C@]1(C=O)C[C@H]2CCCCN2O1 75557829 573611529 /nfs/dbraw/zinc/61/15/29/573611529.db2.gz RSHSUDGQCDLODJ-RKDXNWHRSA-N 0 0 169.224 1.134 10 30 ADEERN O=CCSC[C@H]1CCCO1 236417682 573611543 /nfs/dbraw/zinc/61/15/43/573611543.db2.gz VNYHSHJWFFPDKB-SSDOTTSWSA-N 0 0 160.238 1.098 10 30 ADEERN CN(CC=O)c1ccc(Cl)cc1 258823250 573611548 /nfs/dbraw/zinc/61/15/48/573611548.db2.gz GKCDEBGTMOCVJO-UHFFFAOYSA-N 0 0 183.638 1.975 10 30 ADEERN CC(=O)OC(C)(C)[C@@H](C)CC#N 75557725 573611574 /nfs/dbraw/zinc/61/15/74/573611574.db2.gz YGUVEBVHXXPVCX-ZETCQYMHSA-N 0 0 169.224 1.878 10 30 ADEERN CO[C@H]1[C@H](C#N)C12CCCC2 259528218 573611605 /nfs/dbraw/zinc/61/16/05/573611605.db2.gz DYKAMGCDURPLSV-YUMQZZPRSA-N 0 0 151.209 1.715 10 30 ADEERN C[C@H]1CC(=O)C2=CCCCC(=O)[C@H]21 238449873 573611609 /nfs/dbraw/zinc/61/16/09/573611609.db2.gz VFHUMOOANLFZAS-CPCISQLKSA-N 0 0 178.231 1.891 10 30 ADEERN C[C@@H]1CC[C@@H](C(C)(C)C=O)C1=O 75556735 573611649 /nfs/dbraw/zinc/61/16/49/573611649.db2.gz MJSGLUZHQFEJLF-HTQZYQBOSA-N 0 0 168.236 1.827 10 30 ADEERN CCCc1ccnc(CS)n1 259125683 573611680 /nfs/dbraw/zinc/61/16/80/573611680.db2.gz PWEDECSZNZPQFL-UHFFFAOYSA-N 0 0 168.265 1.859 10 30 ADEERN Cc1ccn(C)c1-c1cc(C#N)cnn1 259528193 573611731 /nfs/dbraw/zinc/61/17/31/573611731.db2.gz BMKVEISGRYBUOW-UHFFFAOYSA-N 0 0 198.229 1.662 10 30 ADEERN Cc1coc(-n2cccc2C#N)n1 259531539 573622923 /nfs/dbraw/zinc/62/29/23/573622923.db2.gz YMRNICNTZNZUKL-UHFFFAOYSA-N 0 0 173.175 1.645 10 30 ADEERN Cc1cc(=O)oc(C)c1CC#N 238451904 573622998 /nfs/dbraw/zinc/62/29/98/573622998.db2.gz AOIAZYGORJEQLN-UHFFFAOYSA-N 0 0 163.176 1.323 10 30 ADEERN CC[C@@](C)(C#N)CCOC 83775836 573623000 /nfs/dbraw/zinc/62/30/00/573623000.db2.gz GRKJMKCPVFORLB-MRVPVSSYSA-N 0 0 141.214 1.963 10 30 ADEERN O=C[C@@]12CCCC1=NN1CCC[C@H]12 75568650 573623003 /nfs/dbraw/zinc/62/30/03/573623003.db2.gz SNHYHENXQFYACQ-UWVGGRQHSA-N 0 0 178.235 1.190 10 30 ADEERN C[C@@H](C#N)c1ccn2ccnc2c1 259531171 573623005 /nfs/dbraw/zinc/62/30/05/573623005.db2.gz ACGBYPJNIZUUKO-QMMMGPOBSA-N 0 0 171.203 1.961 10 30 ADEERN CCC[C@]1(C#N)CCOC1 83776396 573622358 /nfs/dbraw/zinc/62/23/58/573622358.db2.gz LLDCXMLPKDJXPI-MRVPVSSYSA-N 0 0 139.198 1.717 10 30 ADEERN C#Cc1ccc(C)cc1C[C@H](C)O 238451774 573622386 /nfs/dbraw/zinc/62/23/86/573622386.db2.gz OEQNKMYSTLOVLW-JTQLQIEISA-N 0 0 174.243 1.900 10 30 ADEERN N#C[C@@]1(CC2CCOCC2)CCOC1 83776450 573622421 /nfs/dbraw/zinc/62/24/21/573622421.db2.gz SKJFEDCNGDHXIL-NSHDSACASA-N 0 0 195.262 1.733 10 30 ADEERN CN[C@@](C)(C#N)CN(C)CCC1CC1 308643858 573622428 /nfs/dbraw/zinc/62/24/28/573622428.db2.gz GMAWDJGYYQXXDV-NSHDSACASA-N 0 0 195.310 1.220 10 30 ADEERN C[C@H](F)[C@H](C)CC=O 257837834 573622429 /nfs/dbraw/zinc/62/24/29/573622429.db2.gz MPWGNLRSUBNRQP-RITPCOANSA-N 0 0 118.151 1.570 10 30 ADEERN COCC[C@]1(C#N)CCCC1=O 83776709 573622473 /nfs/dbraw/zinc/62/24/73/573622473.db2.gz APCVWYLRRBEZII-VIFPVBQESA-N 0 0 167.208 1.286 10 30 ADEERN N#C[C@@]1(C[C@@H]2CCCO2)CCCC1=O 83776656 573622479 /nfs/dbraw/zinc/62/24/79/573622479.db2.gz KYZMPSABXJYQIU-ONGXEEELSA-N 0 0 193.246 1.818 10 30 ADEERN O=C1CCC[C@@H]2SCC=C12 142811334 573622491 /nfs/dbraw/zinc/62/24/91/573622491.db2.gz HBDZDMFSYVOALU-QMMMGPOBSA-N 0 0 154.234 1.781 10 30 ADEERN N#C[C@@H]1Cc2cnccc2S1 82404792 573622505 /nfs/dbraw/zinc/62/25/05/573622505.db2.gz YAZKMUWYWBLPPF-ZETCQYMHSA-N 0 0 162.217 1.622 10 30 ADEERN C#CCN[C@H](C)c1nc(C2CC2)no1 308643726 573622513 /nfs/dbraw/zinc/62/25/13/573622513.db2.gz GGJGROLVEGMJST-SSDOTTSWSA-N 0 0 191.234 1.231 10 30 ADEERN CC1=C[C@]2(C)[C@@H](C)[C@@H]2C1=O 238451499 573622529 /nfs/dbraw/zinc/62/25/29/573622529.db2.gz IFOKVIDVNVQOSH-LKEWCRSYSA-N 0 0 136.194 1.788 10 30 ADEERN N#Cc1cnnc(-c2cccc(O)c2)c1 259531828 573622531 /nfs/dbraw/zinc/62/25/31/573622531.db2.gz BSCSFPCMUOZRRL-UHFFFAOYSA-N 0 0 197.197 1.721 10 30 ADEERN CC(=O)[C@](C)(C#N)C[C@H]1CCCO1 83776789 573622547 /nfs/dbraw/zinc/62/25/47/573622547.db2.gz AGPYYBXOWLIKBO-ZJUUUORDSA-N 0 0 181.235 1.674 10 30 ADEERN CC(C)(C#N)[C@H](N)c1ccccn1 259532374 573622585 /nfs/dbraw/zinc/62/25/85/573622585.db2.gz SXBHBBCHNNDWFY-SECBINFHSA-N 0 0 175.235 1.631 10 30 ADEERN CC(=O)[C@@](C)(C#N)C[C@@H]1CCCO1 83776788 573622602 /nfs/dbraw/zinc/62/26/02/573622602.db2.gz AGPYYBXOWLIKBO-VHSXEESVSA-N 0 0 181.235 1.674 10 30 ADEERN C=CCOCCCN(C)CC(F)F 308408135 573622620 /nfs/dbraw/zinc/62/26/20/573622620.db2.gz KSADFEHMFAZPHK-UHFFFAOYSA-N 0 0 193.237 1.776 10 30 ADEERN N#C[C@]1(CC2CCOCC2)CCOC1 83776451 573622684 /nfs/dbraw/zinc/62/26/84/573622684.db2.gz SKJFEDCNGDHXIL-LLVKDONJSA-N 0 0 195.262 1.733 10 30 ADEERN CN[C@](C)(C#N)CN(C)CCC1CC1 308643857 573622687 /nfs/dbraw/zinc/62/26/87/573622687.db2.gz GMAWDJGYYQXXDV-LLVKDONJSA-N 0 0 195.310 1.220 10 30 ADEERN CC(=O)[C@@](C)(C#N)Cc1ccco1 83776776 573622718 /nfs/dbraw/zinc/62/27/18/573622718.db2.gz URAPRYHTDYICIB-SNVBAGLBSA-N 0 0 177.203 1.941 10 30 ADEERN C=C[C@@H](O)[C@@H]1C(=O)CCC[C@H]1CC 211967862 573622818 /nfs/dbraw/zinc/62/28/18/573622818.db2.gz LJRVZHKLXANECS-FXPVBKGRSA-N 0 0 182.263 1.929 10 30 ADEERN CCn1[nH]c2c(C#N)cccc2c1=O 257834112 573622851 /nfs/dbraw/zinc/62/28/51/573622851.db2.gz KMRQAGJDZBIZGA-UHFFFAOYSA-N 0 0 187.202 1.221 10 30 ADEERN N#C[C@]1(C[C@@H]2CCCO2)CCCC1=O 83776658 573622852 /nfs/dbraw/zinc/62/28/52/573622852.db2.gz KYZMPSABXJYQIU-GXSJLCMTSA-N 0 0 193.246 1.818 10 30 ADEERN N#C[C@]1(CC[C@H]2CCCO2)CCOC1 83776486 573622895 /nfs/dbraw/zinc/62/28/95/573622895.db2.gz LDOURPLRCXAUBA-MNOVXSKESA-N 0 0 195.262 1.876 10 30 ADEERN C[C@@H]1c2ccoc2[C@H]2CCN[C@]21C#N 238452112 573622899 /nfs/dbraw/zinc/62/28/99/573622899.db2.gz WJXGDYCFFXLXSR-ZOFUNIGCSA-N 0 0 188.230 1.736 10 30 ADEERN C[C@@]1(CCC#N)C(=O)CCC[C@H]1O 75575690 573628982 /nfs/dbraw/zinc/62/89/82/573628982.db2.gz AVOVKZFBZDOLRH-SCZZXKLOSA-N 0 0 181.235 1.410 10 30 ADEERN N#CC[C@H]1CCN(CC(F)(F)F)C1 107462696 573628989 /nfs/dbraw/zinc/62/89/89/573628989.db2.gz RYKNHCZANVGPAO-ZETCQYMHSA-N 0 0 192.184 1.784 10 30 ADEERN C=CCSc1c([N+](=O)[O-])ncn1C 308409660 573629013 /nfs/dbraw/zinc/62/90/13/573629013.db2.gz NRWVZCBFEDDPMV-UHFFFAOYSA-N 0 0 199.235 1.606 10 30 ADEERN CSc1cc(N)oc1CC#N 259532903 573629022 /nfs/dbraw/zinc/62/90/22/573629022.db2.gz AFKBHEFRDBJUQT-UHFFFAOYSA-N 0 0 168.221 1.650 10 30 ADEERN C=C(OC)[C@@H](CC=O)C(C)(C)C#N 75575681 573629062 /nfs/dbraw/zinc/62/90/62/573629062.db2.gz ZPEPSNCZXLANTF-SECBINFHSA-N 0 0 181.235 1.901 10 30 ADEERN Cc1c(-c2cn(C)cn2)noc1C#N 259533646 573629105 /nfs/dbraw/zinc/62/91/05/573629105.db2.gz UIUPWOHLWIXNCQ-UHFFFAOYSA-N 0 0 188.190 1.255 10 30 ADEERN Cc1nc2c(o1)[C@@H](CCC#N)NCC2 259535324 573629120 /nfs/dbraw/zinc/62/91/20/573629120.db2.gz CAIQVTMLPGUMEV-MRVPVSSYSA-N 0 0 191.234 1.474 10 30 ADEERN Cc1nc2c(o1)[C@H](CCC#N)NCC2 259535325 573629167 /nfs/dbraw/zinc/62/91/67/573629167.db2.gz CAIQVTMLPGUMEV-QMMMGPOBSA-N 0 0 191.234 1.474 10 30 ADEERN C#CCCC[C@@H](CCCOCC)NN 161004712 573629183 /nfs/dbraw/zinc/62/91/83/573629183.db2.gz QJJBZZVYAHCXBV-NSHDSACASA-N 0 0 198.310 1.439 10 30 ADEERN N#C[C@@H]1[C@@H](O)[C@H]1c1ccccc1 259533484 573629185 /nfs/dbraw/zinc/62/91/85/573629185.db2.gz FMDOQNQWYDEQMZ-LPEHRKFASA-N 0 0 159.188 1.284 10 30 ADEERN Cc1ccc(C(=O)[C@H]2CO2)o1 259133642 573629277 /nfs/dbraw/zinc/62/92/77/573629277.db2.gz JKZDINXTGNFIRY-SSDOTTSWSA-N 0 0 152.149 1.170 10 30 ADEERN N#C[C@@H]1CC[S@@](=O)CC12CC2 259534991 573629280 /nfs/dbraw/zinc/62/92/80/573629280.db2.gz FOWVIXRRUUTMRS-WRWORJQWSA-N 0 0 169.249 1.059 10 30 ADEERN COCC[C@@](C)(C#N)C(C)=O 83776859 573629362 /nfs/dbraw/zinc/62/93/62/573629362.db2.gz VHBDKVQULYTSKW-QMMMGPOBSA-N 0 0 155.197 1.142 10 30 ADEERN C[C@H](N[C@@H](C)[C@@H](C)C#N)c1cc[nH]n1 308660564 573629392 /nfs/dbraw/zinc/62/93/92/573629392.db2.gz PSSMVONWKTXPBC-CIUDSAMLSA-N 0 0 192.266 1.608 10 30 ADEERN N#C[C@@H]1[C@H](O)[C@H]1c1ccccc1 259533478 573629438 /nfs/dbraw/zinc/62/94/38/573629438.db2.gz FMDOQNQWYDEQMZ-GUBZILKMSA-N 0 0 159.188 1.284 10 30 ADEERN C#CC[C@H](C[C@@H](C)CC)NN 126688373 573629522 /nfs/dbraw/zinc/62/95/22/573629522.db2.gz VCOZKHQHPGMYGI-DTWKUNHWSA-N 0 0 154.257 1.278 10 30 ADEERN Cc1cnc(CN[C@H](C)CC#N)n1C 308650151 573629582 /nfs/dbraw/zinc/62/95/82/573629582.db2.gz JWRQIAWURXZAHD-MRVPVSSYSA-N 0 0 192.266 1.120 10 30 ADEERN CO[C@]1(CC=O)CC[C@@H](C)[C@@H](C)O1 211972458 573632155 /nfs/dbraw/zinc/63/21/55/573632155.db2.gz USOWKHLZDYWNJS-OPRDCNLKSA-N 0 0 186.251 1.753 10 30 ADEERN C=CCN[C@](C)(C#N)[C@@H]1CCCO1 393544908 573632184 /nfs/dbraw/zinc/63/21/84/573632184.db2.gz CQIRUXSCADUPPX-VHSXEESVSA-N 0 0 180.251 1.223 10 30 ADEERN ON=Cc1cccc(-n2cccn2)c1 254758797 573632193 /nfs/dbraw/zinc/63/21/93/573632193.db2.gz HKDKCFOJVTVDLF-UHFFFAOYSA-N 0 0 187.202 1.680 10 30 ADEERN C=CCN[C@](C)(C#N)[C@H]1CCCO1 393544906 573632255 /nfs/dbraw/zinc/63/22/55/573632255.db2.gz CQIRUXSCADUPPX-NXEZZACHSA-N 0 0 180.251 1.223 10 30 ADEERN C#CC[C@@H](NN)[C@H](C)CCC 126692015 573632290 /nfs/dbraw/zinc/63/22/90/573632290.db2.gz RLPXWZUDDICGLD-RKDXNWHRSA-N 0 0 154.257 1.278 10 30 ADEERN C[Si]1(C)C=CC(=O)C=C1 238459368 573632321 /nfs/dbraw/zinc/63/23/21/573632321.db2.gz MAFQEGNQMJOIBA-UHFFFAOYSA-N 0 0 138.242 1.468 10 30 ADEERN CC(=O)/C=C/[C@H](C)CC(C)=O 238454850 573632334 /nfs/dbraw/zinc/63/23/34/573632334.db2.gz FIARQQSNTQCSAO-KPJROHGDSA-N 0 0 154.209 1.747 10 30 ADEERN COc1c(C)cc(CCC=O)cc1O 258072837 573632347 /nfs/dbraw/zinc/63/23/47/573632347.db2.gz MKVNVFAQGNKKCC-UHFFFAOYSA-N 0 0 194.230 1.841 10 30 ADEERN CO[C@@](C)(C=O)[C@H]1CCCSC1 257835085 573632349 /nfs/dbraw/zinc/63/23/49/573632349.db2.gz KOSYDCGHGVOFPR-IUCAKERBSA-N 0 0 188.292 1.734 10 30 ADEERN C[C@@]12C(=O)C=CC[C@@H]1CCCC2=O 238459343 573632382 /nfs/dbraw/zinc/63/23/82/573632382.db2.gz IQINRVATXPMPGS-KCJUWKMLSA-N 0 0 178.231 1.891 10 30 ADEERN C[C@]1(C#N)OC2=C(O1)C(=O)CCC2 238454681 573632388 /nfs/dbraw/zinc/63/23/88/573632388.db2.gz YJTHJTQECXHERM-VIFPVBQESA-N 0 0 179.175 1.238 10 30 ADEERN C=CCOC(=O)NCCCOC=C 393544610 573632403 /nfs/dbraw/zinc/63/24/03/573632403.db2.gz CNJNAXZRRXZGPA-UHFFFAOYSA-N 0 0 185.223 1.449 10 30 ADEERN CCNC(=NN)c1cscc1C 86816915 573632442 /nfs/dbraw/zinc/63/24/42/573632442.db2.gz IITCRWNQZDPROM-UHFFFAOYSA-N 0 0 183.280 1.286 10 30 ADEERN Cc1cscc1[C@@H](N)CC#N 238459737 573632452 /nfs/dbraw/zinc/63/24/52/573632452.db2.gz FQOOKKMAGZOTRD-QMMMGPOBSA-N 0 0 166.249 1.970 10 30 ADEERN N#CCC1(COCC(F)F)CC1 130633676 573632457 /nfs/dbraw/zinc/63/24/57/573632457.db2.gz KQDBZUBRWUURPB-UHFFFAOYSA-N 0 0 175.178 1.962 10 30 ADEERN C#CC[C@H](NN)c1ccc(CC)o1 126699510 573632461 /nfs/dbraw/zinc/63/24/61/573632461.db2.gz KWGLRVWMIXJPPF-VIFPVBQESA-N 0 0 178.235 1.370 10 30 ADEERN COC(=O)C1=C(O)CCCC1 135879141 573632491 /nfs/dbraw/zinc/63/24/91/573632491.db2.gz MCVQNWXMAZHVGA-SOFGYWHQSA-N 0 0 156.181 1.546 10 30 ADEERN C[C@@H]1C(=O)CC(=O)C(C)(C)[C@H]1C=O 238459955 573632540 /nfs/dbraw/zinc/63/25/40/573632540.db2.gz SWXASCLOKGAVKD-BQBZGAKWSA-N 0 0 182.219 1.006 10 30 ADEERN COc1cccc(C(=O)[C@H]2CO2)c1 259143615 573632576 /nfs/dbraw/zinc/63/25/76/573632576.db2.gz JXZVIKVIRSPFEI-SECBINFHSA-N 0 0 178.187 1.277 10 30 ADEERN Cc1cc(-c2nc(C#N)c(C)[nH]2)on1 259536189 573632604 /nfs/dbraw/zinc/63/26/04/573632604.db2.gz UNPOXZJIFFPXOM-UHFFFAOYSA-N 0 0 188.190 1.553 10 30 ADEERN Cn1c(C#N)ccc1-c1ccc(N)o1 259536095 573632818 /nfs/dbraw/zinc/63/28/18/573632818.db2.gz UMZIZBVPGHNZJO-UHFFFAOYSA-N 0 0 187.202 1.739 10 30 ADEERN N#Cc1cccn1-c1cccnc1 259536163 573632875 /nfs/dbraw/zinc/63/28/75/573632875.db2.gz ZEUQYEWSSDSPLU-UHFFFAOYSA-N 0 0 169.187 1.744 10 30 ADEERN N/C(=N/O)[C@H]1CCc2ccccc2C1 83791365 573638016 /nfs/dbraw/zinc/63/80/16/573638016.db2.gz UBROBOXKXXEYLV-JTQLQIEISA-N 0 0 190.246 1.538 10 30 ADEERN Oc1cccc(CC[C@H]2CO2)c1 107552392 573638017 /nfs/dbraw/zinc/63/80/17/573638017.db2.gz YBGBWOJUSZEBMB-JTQLQIEISA-N 0 0 164.204 1.724 10 30 ADEERN C#CCCC(=O)[C@H](OCC)C1CC1 132163047 573638020 /nfs/dbraw/zinc/63/80/20/573638020.db2.gz PTQZWWJTPMNPJE-LLVKDONJSA-N 0 0 180.247 1.784 10 30 ADEERN c1ccc(CC[C@H]2CO2)nc1 107549551 573638043 /nfs/dbraw/zinc/63/80/43/573638043.db2.gz SYYGYHCKNPHGFE-VIFPVBQESA-N 0 0 149.193 1.413 10 30 ADEERN C=C[C@H](C)OCCC(C)=O 238460639 573638061 /nfs/dbraw/zinc/63/80/61/573638061.db2.gz ZGVZSFCNVJYKHY-QMMMGPOBSA-N 0 0 142.198 1.557 10 30 ADEERN C#C/C(C)=C/[C@@H](O)C(C)(C)C 238465452 573638090 /nfs/dbraw/zinc/63/80/90/573638090.db2.gz VFENWQLXACXJTD-FCZSHJHJSA-N 0 0 152.237 1.973 10 30 ADEERN C=CC[N@@H+](CCC(=O)[O-])[C@H](C)C(C)C 308652661 573638106 /nfs/dbraw/zinc/63/81/06/573638106.db2.gz LTNLGNOCOCRPCU-SNVBAGLBSA-N 0 0 199.294 1.994 10 30 ADEERN C[C@H]1CCC(=CO)C(=O)S1 238466812 573638122 /nfs/dbraw/zinc/63/81/22/573638122.db2.gz SPCJHISNKNLGBS-WHEKYOLUSA-N 0 0 158.222 1.870 10 30 ADEERN C[C@@H](C=O)CCc1nccs1 86828273 573638260 /nfs/dbraw/zinc/63/82/60/573638260.db2.gz UMISCXMVJLEOLE-SSDOTTSWSA-N 0 0 169.249 1.911 10 30 ADEERN COc1cc(N)ccc1SCC#N 86829528 573638347 /nfs/dbraw/zinc/63/83/47/573638347.db2.gz JPNVGVIQZHQSCD-UHFFFAOYSA-N 0 0 194.259 1.893 10 30 ADEERN C=CC[C@](C)(C(C)=O)[C@@H](C)O 238474228 573638372 /nfs/dbraw/zinc/63/83/72/573638372.db2.gz LQGIFFZFPQYYEO-APPZFPTMSA-N 0 0 156.225 1.539 10 30 ADEERN CCOc1ccc(C(C)=NN)cc1 254839751 573638386 /nfs/dbraw/zinc/63/83/86/573638386.db2.gz IGBYRIDDZZRWIA-UHFFFAOYSA-N 0 0 178.235 1.768 10 30 ADEERN CCC(=O)c1cccc(C=O)c1C#N 307108196 573638557 /nfs/dbraw/zinc/63/85/57/573638557.db2.gz JUTIAMLGTWDFEW-UHFFFAOYSA-N 0 0 187.198 1.963 10 30 ADEERN c1ccc(CC[C@@H]2CO2)nc1 107549548 573638571 /nfs/dbraw/zinc/63/85/71/573638571.db2.gz SYYGYHCKNPHGFE-SECBINFHSA-N 0 0 149.193 1.413 10 30 ADEERN COC[C@H]1CCCN([C@H](C)C#N)C1 300043927 573638616 /nfs/dbraw/zinc/63/86/16/573638616.db2.gz KTHKJZHXPPBUAH-ZJUUUORDSA-N 0 0 182.267 1.257 10 30 ADEERN CC(=O)c1nn(CC(C)C)cc1C#N 259538983 573638639 /nfs/dbraw/zinc/63/86/39/573638639.db2.gz CIQQXLIQWUNJFA-UHFFFAOYSA-N 0 0 191.234 1.613 10 30 ADEERN N#Cc1cnc2c(n1)-c1ccoc1CC2 259537096 573638774 /nfs/dbraw/zinc/63/87/74/573638774.db2.gz CEAIMSGUMFFUNW-UHFFFAOYSA-N 0 0 197.197 1.707 10 30 ADEERN CCCc1c[nH]c(C2(C#N)CC2)n1 259147391 573638810 /nfs/dbraw/zinc/63/88/10/573638810.db2.gz SIDAXYSDEOKREN-UHFFFAOYSA-N 0 0 175.235 1.917 10 30 ADEERN CON[C@@H](C)c1ccc(C#N)cc1 96715505 573638816 /nfs/dbraw/zinc/63/88/16/573638816.db2.gz IDTRGPXFTDTISE-QMMMGPOBSA-N 0 0 176.219 1.770 10 30 ADEERN CNc1ccc2[nH]c(CC#N)nc2n1 86830952 573638904 /nfs/dbraw/zinc/63/89/04/573638904.db2.gz QFYJFENSERBVGN-UHFFFAOYSA-N 0 0 187.206 1.066 10 30 ADEERN CC(C)CCOc1ccnc(C#N)n1 308652315 573638940 /nfs/dbraw/zinc/63/89/40/573638940.db2.gz LBPGDPAKUNMPPX-UHFFFAOYSA-N 0 0 191.234 1.773 10 30 ADEERN Cc1ncc([C@@H]2CCC[C@@H](C#N)N2)o1 259537195 573638980 /nfs/dbraw/zinc/63/89/80/573638980.db2.gz CFNFGNJDFYMTNP-IUCAKERBSA-N 0 0 191.234 1.690 10 30 ADEERN COC(C)(C)Cn1cccc1C#N 306168008 573639019 /nfs/dbraw/zinc/63/90/19/573639019.db2.gz ILGUFGMBDKOMCK-UHFFFAOYSA-N 0 0 178.235 1.785 10 30 ADEERN Cc1cccc(CCN(C)CC=O)c1 258827236 573639023 /nfs/dbraw/zinc/63/90/23/573639023.db2.gz GSMULURSAVZXID-UHFFFAOYSA-N 0 0 191.274 1.668 10 30 ADEERN Cc1ccccc1C#CC[N+](=O)[O-] 238461891 573639032 /nfs/dbraw/zinc/63/90/32/573639032.db2.gz FGKOFISDTIQVET-UHFFFAOYSA-N 0 0 175.187 1.623 10 30 ADEERN CCO[C@]1(CC=O)CCCSC1 257845718 573639037 /nfs/dbraw/zinc/63/90/37/573639037.db2.gz NMIWCHNRXBLWTC-VIFPVBQESA-N 0 0 188.292 1.878 10 30 ADEERN C#CC[C@@H](O)c1cc(O)ccc1C 238461388 573639083 /nfs/dbraw/zinc/63/90/83/573639083.db2.gz IGIOYJUVNSEMAL-LLVKDONJSA-N 0 0 176.215 1.757 10 30 ADEERN C=CCN(CCCC#N)C(C)=O 96775620 573639120 /nfs/dbraw/zinc/63/91/20/573639120.db2.gz PYLHLBIULGEWBQ-UHFFFAOYSA-N 0 0 166.224 1.325 10 30 ADEERN Cc1nc(C#N)c(-c2cncs2)o1 259537198 573639140 /nfs/dbraw/zinc/63/91/40/573639140.db2.gz CFNJWQKNDMSCGQ-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN C[C@H]1C[C@@H]2CCC(=O)C=C2O1 238462058 573639176 /nfs/dbraw/zinc/63/91/76/573639176.db2.gz XRBPRLWWXZTCNC-BQBZGAKWSA-N 0 0 152.193 1.658 10 30 ADEERN C#CCOc1ccccc(C)c1=O 238461392 573639218 /nfs/dbraw/zinc/63/92/18/573639218.db2.gz QAYBOJLHVSVWFR-UHFFFAOYSA-N 0 0 174.199 1.367 10 30 ADEERN CC(=O)O[C@H](C)C(Cl)(Cl)C=O 224464903 573639241 /nfs/dbraw/zinc/63/92/41/573639241.db2.gz NFGNNRPMPZRRFI-SCSAIBSYSA-N 0 0 199.033 1.311 10 30 ADEERN C=CCCCC(=O)CCO 223210855 573639268 /nfs/dbraw/zinc/63/92/68/573639268.db2.gz TUNYAUKYVXLYDS-UHFFFAOYSA-N 0 0 142.198 1.294 10 30 ADEERN C#Cc1cc(OC)c(Cl)cn1 238461637 573639321 /nfs/dbraw/zinc/63/93/21/573639321.db2.gz SPFJKHKRAUDKSL-UHFFFAOYSA-N 0 0 167.595 1.725 10 30 ADEERN C[C@@](O)(C#CCO)[C@H]1CC=CCC1 238461598 573639333 /nfs/dbraw/zinc/63/93/33/573639333.db2.gz QHOWSZOTIKKFJY-WDEREUQCSA-N 0 0 180.247 1.089 10 30 ADEERN C[C@H](C1CCC1)N1CCO[C@@H](C#N)C1 259537180 573639335 /nfs/dbraw/zinc/63/93/35/573639335.db2.gz CFJWGYMRYDRZQB-KOLCDFICSA-N 0 0 194.278 1.399 10 30 ADEERN Cc1ccc(OC(F)F)nc1C#N 307113802 573656224 /nfs/dbraw/zinc/65/62/24/573656224.db2.gz SBRXJFCGXSXVBE-UHFFFAOYSA-N 0 0 184.145 1.863 10 30 ADEERN COCc1ccc(OC)cc1CC#N 258083441 573656228 /nfs/dbraw/zinc/65/62/28/573656228.db2.gz NKWIGUFGQKXCKU-UHFFFAOYSA-N 0 0 191.230 1.908 10 30 ADEERN COc1cc2c(cc1C#N)COC2 258082371 573656257 /nfs/dbraw/zinc/65/62/57/573656257.db2.gz VUEKPVFLKBQHKW-UHFFFAOYSA-N 0 0 175.187 1.597 10 30 ADEERN Cc1scnc1[C@H](CC#N)N(C)C 259542515 573656284 /nfs/dbraw/zinc/65/62/84/573656284.db2.gz CSKDBDLRJNNGDS-QMMMGPOBSA-N 0 0 195.291 1.968 10 30 ADEERN C[C@@H]1C(=O)C=C(N(C)C)[C@H]1C 238458642 573655600 /nfs/dbraw/zinc/65/56/00/573655600.db2.gz ZZDLNDQSSGNHHI-BQBZGAKWSA-N 0 0 153.225 1.287 10 30 ADEERN C=CC[C@H](NN)C1CCC(OC)CC1 686346739 573655638 /nfs/dbraw/zinc/65/56/38/573655638.db2.gz PDNXEFCCRBEUCN-ILDUYXDCSA-N 0 0 198.310 1.600 10 30 ADEERN Cc1cc(N(CC#N)C(C)C)ncn1 259542182 573655696 /nfs/dbraw/zinc/65/56/96/573655696.db2.gz SRTJRAFSFMBEJJ-UHFFFAOYSA-N 0 0 190.250 1.523 10 30 ADEERN OC[C@@H](CS)c1ccccc1F 258083171 573655725 /nfs/dbraw/zinc/65/57/25/573655725.db2.gz JJTMBGPONDCPGX-ZETCQYMHSA-N 0 0 186.251 1.831 10 30 ADEERN C=CC[C@@H](NN)C1CCC(OC)CC1 686346741 573655744 /nfs/dbraw/zinc/65/57/44/573655744.db2.gz PDNXEFCCRBEUCN-VQXHTEKXSA-N 0 0 198.310 1.600 10 30 ADEERN CC(=O)/C=C1\C[C@H](C)[C@H](C)O1 238458032 573655801 /nfs/dbraw/zinc/65/58/01/573655801.db2.gz OLWXGTROIGDIQX-LATVTVHKSA-N 0 0 154.209 1.904 10 30 ADEERN Cc1scnc1[C@@H](CC#N)N(C)C 259542512 573655802 /nfs/dbraw/zinc/65/58/02/573655802.db2.gz CSKDBDLRJNNGDS-MRVPVSSYSA-N 0 0 195.291 1.968 10 30 ADEERN Cc1nccc(C(=O)CCC#N)n1 124816611 573655817 /nfs/dbraw/zinc/65/58/17/573655817.db2.gz ZNDCAVGKCLIULU-UHFFFAOYSA-N 0 0 175.191 1.272 10 30 ADEERN CCn1nc2c(c1C#N)CCSC2 257841287 573655828 /nfs/dbraw/zinc/65/58/28/573655828.db2.gz MGJLLBFNPCQCKL-UHFFFAOYSA-N 0 0 193.275 1.564 10 30 ADEERN O=CCCc1ccc2c(c1)NC(=O)C2 258083363 573655835 /nfs/dbraw/zinc/65/58/35/573655835.db2.gz NIVHMCRHRWISTR-UHFFFAOYSA-N 0 0 189.214 1.313 10 30 ADEERN C[C@H]1Cc2c(C#N)cccc2N1 238458793 573655845 /nfs/dbraw/zinc/65/58/45/573655845.db2.gz DSVLJLNHSMODQT-ZETCQYMHSA-N 0 0 158.204 1.915 10 30 ADEERN C=C(C)[C@H](C)CCC#CCO 238471171 573655851 /nfs/dbraw/zinc/65/58/51/573655851.db2.gz PPOJKOAULIRJKX-SNVBAGLBSA-N 0 0 152.237 1.975 10 30 ADEERN CC[C@@H](C#N)CF 257841078 573655855 /nfs/dbraw/zinc/65/58/55/573655855.db2.gz NYDGTMGUMDGTKO-RXMQYKEDSA-N 0 0 101.124 1.506 10 30 ADEERN Cc1nccc(C(=O)C[C@@H](C)C#N)n1 124818326 573655898 /nfs/dbraw/zinc/65/58/98/573655898.db2.gz CBBRRJZEUAYPAQ-SSDOTTSWSA-N 0 0 189.218 1.518 10 30 ADEERN O=S(=O)(CS)c1cccs1 259152120 573655973 /nfs/dbraw/zinc/65/59/73/573655973.db2.gz FTUGAFLBGIIZJQ-UHFFFAOYSA-N 0 0 194.302 1.409 10 30 ADEERN Cc1cccc2c1C[C@](O)(C=O)CC2 257842106 573655996 /nfs/dbraw/zinc/65/59/96/573655996.db2.gz MMESFGCYVAZVSB-LBPRGKRZSA-N 0 0 190.242 1.414 10 30 ADEERN Cc1c(C(F)F)cc(C#N)nc1CO 238458009 573656041 /nfs/dbraw/zinc/65/60/41/573656041.db2.gz HTZRWQRRLWUSAU-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN C=C(CC(=O)OC)c1ccncc1 258081033 573656121 /nfs/dbraw/zinc/65/61/21/573656121.db2.gz FWLUKBPKLNBJFI-UHFFFAOYSA-N 0 0 177.203 1.658 10 30 ADEERN Cc1ccc(-c2cc(C#N)c(C)nn2)[nH]1 259542395 573656133 /nfs/dbraw/zinc/65/61/33/573656133.db2.gz CRRLLPGVCLXMOD-UHFFFAOYSA-N 0 0 198.229 1.960 10 30 ADEERN Cc1cc(CC#N)ncc1F 238471169 573656199 /nfs/dbraw/zinc/65/61/99/573656199.db2.gz DKRGCAYPLWPPQN-UHFFFAOYSA-N 0 0 150.156 1.595 10 30 ADEERN O=CCNc1ccc(F)cc1F 258848062 573656325 /nfs/dbraw/zinc/65/63/25/573656325.db2.gz ISGOBMCDGAIYBT-UHFFFAOYSA-N 0 0 171.146 1.576 10 30 ADEERN CCOc1c(N)cc(C)cc1C#N 96887410 573656345 /nfs/dbraw/zinc/65/63/45/573656345.db2.gz NYYRQIRPSJJZBL-UHFFFAOYSA-N 0 0 176.219 1.848 10 30 ADEERN C#CCN(C)C(=O)/C(C)=C\CC 130694380 573656354 /nfs/dbraw/zinc/65/63/54/573656354.db2.gz DTYFCXSPAPZZKE-CLFYSBASSA-N 0 0 165.236 1.434 10 30 ADEERN CC(C)(O)c1ccccc1CC#N 259542155 573656377 /nfs/dbraw/zinc/65/63/77/573656377.db2.gz SRBAOJZWOLOERL-UHFFFAOYSA-N 0 0 175.231 1.980 10 30 ADEERN C=CC[C@@]1(C)OC(=O)CCC1=O 238471177 573656387 /nfs/dbraw/zinc/65/63/87/573656387.db2.gz RUPYXKXSELXANE-SECBINFHSA-N 0 0 168.192 1.227 10 30 ADEERN Cc1cc(CC#N)nc(N)c1C(F)F 238471038 573656411 /nfs/dbraw/zinc/65/64/11/573656411.db2.gz YAMOYECUMPDGGC-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN Cc1cc(CCCO)cc(C#N)c1O 258083170 573656431 /nfs/dbraw/zinc/65/64/31/573656431.db2.gz NFXVHFRAMPBDCA-UHFFFAOYSA-N 0 0 191.230 1.497 10 30 ADEERN CC[C@H](C#N)C(=O)N(C)c1ccc[nH]1 258847136 573656477 /nfs/dbraw/zinc/65/64/77/573656477.db2.gz UFLLFDPJMXXWSO-MRVPVSSYSA-N 0 0 191.234 1.527 10 30 ADEERN CC(C)[C@@H]1OC[C@@H](CC#N)O1 258846533 573656485 /nfs/dbraw/zinc/65/64/85/573656485.db2.gz SGHDXMBGUMWLDB-HTQZYQBOSA-N 0 0 155.197 1.298 10 30 ADEERN Cc1cocc1-c1n[nH]nc1C#N 75618396 573656488 /nfs/dbraw/zinc/65/64/88/573656488.db2.gz NAQJKNYZZANCCE-UHFFFAOYSA-N 0 0 174.163 1.245 10 30 ADEERN COc1cc(F)c(CCC=O)cc1O 258083448 573656552 /nfs/dbraw/zinc/65/65/52/573656552.db2.gz NLGCAZCFCWQOJV-UHFFFAOYSA-N 0 0 198.193 1.671 10 30 ADEERN Cc1cccc2c1CCC[C@]2(O)C=O 257841212 573656565 /nfs/dbraw/zinc/65/65/65/573656565.db2.gz MECASRXVEUBNCW-LBPRGKRZSA-N 0 0 190.242 1.718 10 30 ADEERN C#CC[C@@H](O)c1cc(C)ccc1O 238458055 573656614 /nfs/dbraw/zinc/65/66/14/573656614.db2.gz BXPNORGEWKUXAE-SNVBAGLBSA-N 0 0 176.215 1.757 10 30 ADEERN Cc1cc(NO)c(C#N)cn1 307115625 573656649 /nfs/dbraw/zinc/65/66/49/573656649.db2.gz DMRMIIDUEIAYBE-UHFFFAOYSA-N 0 0 149.153 1.063 10 30 ADEERN C[C@H]1CC=CC[C@@]12C(=O)C=CNC2=O 238470992 573656657 /nfs/dbraw/zinc/65/66/57/573656657.db2.gz WMEBIQYAQGWRET-KWQFWETISA-N 0 0 191.230 1.172 10 30 ADEERN CCON(C)c1cccc(C#N)c1N 307115584 573656674 /nfs/dbraw/zinc/65/66/74/573656674.db2.gz DGZKSOOKGLDHOK-UHFFFAOYSA-N 0 0 191.234 1.528 10 30 ADEERN C=C[C@@H](O)c1cc(C)ccc1O 238458039 573656763 /nfs/dbraw/zinc/65/67/63/573656763.db2.gz RFKIEWAHULPJAY-SECBINFHSA-N 0 0 164.204 1.920 10 30 ADEERN Cc1cc(N)c(O)c(C2(C#N)CC2)c1 238471310 573656785 /nfs/dbraw/zinc/65/67/85/573656785.db2.gz GCPPGTZGKOTIFR-UHFFFAOYSA-N 0 0 188.230 1.838 10 30 ADEERN C=CC[C@@]1(C)CNC(=O)OC1 238471001 573656886 /nfs/dbraw/zinc/65/68/86/573656886.db2.gz FZGBWKBRZRQMJU-QMMMGPOBSA-N 0 0 155.197 1.309 10 30 ADEERN Cc1ccc2nn(CC#N)nc2c1 107839153 573656906 /nfs/dbraw/zinc/65/69/06/573656906.db2.gz LQUDGFLVUBSUGO-UHFFFAOYSA-N 0 0 172.191 1.263 10 30 ADEERN C[C@H]1CC(O)=C(C=O)C(C)(C)C1 238457939 573656918 /nfs/dbraw/zinc/65/69/18/573656918.db2.gz VZLWXZMPXBJDOW-YUMQZZPRSA-N 0 0 168.236 1.827 10 30 ADEERN Cc1nccc(C(=O)[C@H](C)CC#N)n1 124817573 573656965 /nfs/dbraw/zinc/65/69/65/573656965.db2.gz IIGPYLBGZNRWCM-SSDOTTSWSA-N 0 0 189.218 1.518 10 30 ADEERN Cn1c(C=O)nc2c(C#N)cccc21 259545091 573664279 /nfs/dbraw/zinc/66/42/79/573664279.db2.gz CLPBBMKZQITTRH-UHFFFAOYSA-N 0 0 185.186 1.257 10 30 ADEERN C#C[C@@H]1CC[C@H](C)[C@@H](O)C1 238475135 573664294 /nfs/dbraw/zinc/66/42/94/573664294.db2.gz DFWZFDYWBQEGSQ-YIZRAAEISA-N 0 0 138.210 1.417 10 30 ADEERN C[C@H]1C[C@]2(C)/C(=N/O)NC(=O)[C@]2(C)C1 238476254 573664337 /nfs/dbraw/zinc/66/43/37/573664337.db2.gz BYSQFPRGZIBCHW-QUNWWBBNSA-N 0 0 196.250 1.346 10 30 ADEERN N#C[C@H]1CCC[C@H](C(F)(F)F)N1 259617689 573663543 /nfs/dbraw/zinc/66/35/43/573663543.db2.gz GOCZFUBBCWRLRP-PHDIDXHHSA-N 0 0 178.157 1.583 10 30 ADEERN O=C[C@@H]1CCCc2cccnc21 78885442 573663548 /nfs/dbraw/zinc/66/35/48/573663548.db2.gz LFYJOCVHFRUBLO-VIFPVBQESA-N 0 0 161.204 1.700 10 30 ADEERN CCCOCCN1CCC[C@H]1C#N 233233975 573663609 /nfs/dbraw/zinc/66/36/09/573663609.db2.gz GOZNBGJKDSEVAE-JTQLQIEISA-N 0 0 182.267 1.401 10 30 ADEERN O=CCCN1OC2(CCCC2)CC1=O 257843867 573663614 /nfs/dbraw/zinc/66/36/14/573663614.db2.gz MZBOSLPVGOREKE-UHFFFAOYSA-N 0 0 197.234 1.052 10 30 ADEERN C[C@H]1O[C@@H]1c1ccc2c(c1)OCCO2 258862016 573663623 /nfs/dbraw/zinc/66/36/23/573663623.db2.gz RIZKRJBZKYFISK-HQJQHLMTSA-N 0 0 192.214 1.918 10 30 ADEERN N#C[C@H]1CC[C@@H](c2ccccn2)N1 259546530 573663841 /nfs/dbraw/zinc/66/38/41/573663841.db2.gz BGBAFEXCTWABRI-SCZZXKLOSA-N 0 0 173.219 1.398 10 30 ADEERN SCNc1ccc2[nH]cnc2c1 258857671 573663852 /nfs/dbraw/zinc/66/38/52/573663852.db2.gz FCXSBKJJEFWXOR-UHFFFAOYSA-N 0 0 179.248 1.862 10 30 ADEERN CN1Cc2c(C#N)nn(C3CC3)c2C1 257844470 573663920 /nfs/dbraw/zinc/66/39/20/573663920.db2.gz NGSLTBHQBHDQEN-UHFFFAOYSA-N 0 0 188.234 1.035 10 30 ADEERN C=CCC(C)(C)OC 144556363 573663924 /nfs/dbraw/zinc/66/39/24/573663924.db2.gz YYCOTHWDEPIJTK-UHFFFAOYSA-N 0 0 114.188 1.988 10 30 ADEERN CCc1ccccc1NC(=O)C#N 258865404 573664085 /nfs/dbraw/zinc/66/40/85/573664085.db2.gz ZDEWPMHLVHAJBE-UHFFFAOYSA-N 0 0 174.203 1.711 10 30 ADEERN Cc1cccc2c1CC[C@](O)(C=O)C2 257844472 573664141 /nfs/dbraw/zinc/66/41/41/573664141.db2.gz NGWFHQOGABERTJ-GFCCVEGCSA-N 0 0 190.242 1.414 10 30 ADEERN C=C[C@@H](CO)N[C@@H](C)c1cc(C)on1 308665453 573664178 /nfs/dbraw/zinc/66/41/78/573664178.db2.gz SFMRUTTVOUUAJX-IUCAKERBSA-N 0 0 196.250 1.181 10 30 ADEERN COc1cccc(-n2nccc2C#N)c1 257844209 573664199 /nfs/dbraw/zinc/66/41/99/573664199.db2.gz LBUONWCIYVZHAL-UHFFFAOYSA-N 0 0 199.213 1.753 10 30 ADEERN C=C[C@H](C)CN(C)C(=O)CC 393644754 573668580 /nfs/dbraw/zinc/66/85/80/573668580.db2.gz BZHCREMSBJEYBB-QMMMGPOBSA-N 0 0 155.241 1.677 10 30 ADEERN Cc1ncc(-c2nsc(C#N)n2)o1 259546284 573668621 /nfs/dbraw/zinc/66/86/21/573668621.db2.gz CXWRIEMKUFJMHO-UHFFFAOYSA-N 0 0 192.203 1.373 10 30 ADEERN C#CCN(C)C(=O)CC[C@H]1CCCO1 130708659 573668623 /nfs/dbraw/zinc/66/86/23/573668623.db2.gz CBSSHAQSKXPCSE-SNVBAGLBSA-N 0 0 195.262 1.037 10 30 ADEERN N#CCCOC(=O)c1ccc(N)cc1 308662041 573668627 /nfs/dbraw/zinc/66/86/27/573668627.db2.gz QPGMSBSNRAQWLM-UHFFFAOYSA-N 0 0 190.202 1.339 10 30 ADEERN C#CC[C@@H](NN)c1cc(OC)cs1 126743503 573668653 /nfs/dbraw/zinc/66/86/53/573668653.db2.gz VORPIFRBKVPOIH-MRVPVSSYSA-N 0 0 196.275 1.284 10 30 ADEERN C=C1C=CCC[C@H]1[C@H](C)O 238474277 573668688 /nfs/dbraw/zinc/66/86/88/573668688.db2.gz OHVQOPQXFOVBJC-DTWKUNHWSA-N 0 0 138.210 1.890 10 30 ADEERN C#CC[C@H](NN)c1cc(OC)cs1 126743741 573668708 /nfs/dbraw/zinc/66/87/08/573668708.db2.gz VORPIFRBKVPOIH-QMMMGPOBSA-N 0 0 196.275 1.284 10 30 ADEERN C=CCC[C@@H]1NC(=O)CC[C@@H]1C 238475334 573668717 /nfs/dbraw/zinc/66/87/17/573668717.db2.gz GJZIWLXZXZDNEE-IUCAKERBSA-N 0 0 167.252 1.867 10 30 ADEERN N#C[C@H]1CC[C@H](c2ccccn2)N1 259546529 573668720 /nfs/dbraw/zinc/66/87/20/573668720.db2.gz BGBAFEXCTWABRI-PSASIEDQSA-N 0 0 173.219 1.398 10 30 ADEERN C[C@H]1C[C@H]([C@H](N)C#N)C[C@@H](C)O1 259617157 573668750 /nfs/dbraw/zinc/66/87/50/573668750.db2.gz NFIXVOATBUGYRY-BZNPZCIMSA-N 0 0 168.240 1.041 10 30 ADEERN C=C1CCC[C@H]1[C@H](C)O 238474362 573668786 /nfs/dbraw/zinc/66/87/86/573668786.db2.gz TVEKLNBXFNSLSX-JGVFFNPUSA-N 0 0 126.199 1.724 10 30 ADEERN C#C[C@H](C)Sc1[nH]c(=O)ncc1C 238474686 573668803 /nfs/dbraw/zinc/66/88/03/573668803.db2.gz BSOCTVNHADNICF-ZETCQYMHSA-N 0 0 194.259 1.192 10 30 ADEERN C[C@@](C#N)(CC(N)=O)c1ccccc1 238476231 573668811 /nfs/dbraw/zinc/66/88/11/573668811.db2.gz ABILSHGDVPUOEJ-NSHDSACASA-N 0 0 188.230 1.343 10 30 ADEERN C[C@H]1C[C@@H]([C@@H](N)C#N)C[C@@H](C)O1 259617160 573668817 /nfs/dbraw/zinc/66/88/17/573668817.db2.gz NFIXVOATBUGYRY-KDXUFGMBSA-N 0 0 168.240 1.041 10 30 ADEERN C=C(c1ccccc1)[C@@](C)(O)[C@@H](C)O 238474598 573668864 /nfs/dbraw/zinc/66/88/64/573668864.db2.gz XOJQQJBPPOYBNZ-ZYHUDNBSSA-N 0 0 192.258 1.832 10 30 ADEERN C[C@H]1O[C@H]1c1ccc2c(c1)OCCO2 258862018 573668876 /nfs/dbraw/zinc/66/88/76/573668876.db2.gz RIZKRJBZKYFISK-RDDDGLTNSA-N 0 0 192.214 1.918 10 30 ADEERN C[C@H]1CC[C@@H](C#N)CC1=O 238475163 573668882 /nfs/dbraw/zinc/66/88/82/573668882.db2.gz ZKXBFUNNNQGHQR-NKWVEPMBSA-N 0 0 137.182 1.515 10 30 ADEERN CN(C)[C@@H](C#N)c1c[nH]c2c1CCC2 259546484 573668957 /nfs/dbraw/zinc/66/89/57/573668957.db2.gz DBNHRDGHVRUZME-NSHDSACASA-N 0 0 189.262 1.630 10 30 ADEERN CC(C)CC1=CC(=O)C(C#N)N1C 259545267 573668959 /nfs/dbraw/zinc/66/89/59/573668959.db2.gz CMFMHDSSXXXKPI-UHFFFAOYSA-N 0 0 178.235 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/nfs/dbraw/zinc/71/50/70/573715070.db2.gz DJOUCGHSIBAMOC-JTQLQIEISA-N 0 0 195.287 1.769 10 30 ADEERN C#C[C@@H](O)c1ccoc1Cl 236550925 573715100 /nfs/dbraw/zinc/71/51/00/573715100.db2.gz UULRUGIFFFGUKY-ZCFIWIBFSA-N 0 0 156.568 1.600 10 30 ADEERN C[C@H]1CCC(=O)[C@H]1C#N 108280057 573715125 /nfs/dbraw/zinc/71/51/25/573715125.db2.gz QSINTJPQZKHPKO-WDSKDSINSA-N 0 0 123.155 1.125 10 30 ADEERN Cc1cccc2c1C[C@@H](C=O)O2 258097206 573715130 /nfs/dbraw/zinc/71/51/30/573715130.db2.gz IHDPFMOOEZYQTC-QMMMGPOBSA-N 0 0 162.188 1.497 10 30 ADEERN C#CCC(=O)NCc1ccccc1O 236561200 573715162 /nfs/dbraw/zinc/71/51/62/573715162.db2.gz SGWOQQIROGQZHR-UHFFFAOYSA-N 0 0 189.214 1.032 10 30 ADEERN C#C[C@@H](O)c1cc(F)c(F)cc1F 236550693 573715185 /nfs/dbraw/zinc/71/51/85/573715185.db2.gz SMIBGLGOOQFCRM-SECBINFHSA-N 0 0 186.132 1.771 10 30 ADEERN C[C@H]1SCCC[C@]1(C#N)N(C)C 86968769 573715310 /nfs/dbraw/zinc/71/53/10/573715310.db2.gz HILOJLYSPQVMHT-RKDXNWHRSA-N 0 0 184.308 1.726 10 30 ADEERN Cc1cc2[nH]nc(C#N)c2cc1N 238493426 573715318 /nfs/dbraw/zinc/71/53/18/573715318.db2.gz CKPJPERHKARYDP-UHFFFAOYSA-N 0 0 172.191 1.325 10 30 ADEERN CO[C@@]1(CC=O)CCCSCC1 257854277 573715338 /nfs/dbraw/zinc/71/53/38/573715338.db2.gz PRNSWUMNBPZVML-SECBINFHSA-N 0 0 188.292 1.878 10 30 ADEERN O=C[C@@H]1CCCC1(F)F 108280600 573715355 /nfs/dbraw/zinc/71/53/55/573715355.db2.gz GCRBISNVQMQXPU-YFKPBYRVSA-N 0 0 134.125 1.621 10 30 ADEERN Cc1cc(CCC=O)cc(O)c1F 258098392 573715389 /nfs/dbraw/zinc/71/53/89/573715389.db2.gz OMPVUJQLCXRODP-UHFFFAOYSA-N 0 0 182.194 1.971 10 30 ADEERN CN[C@H](CC#N)c1ccc(OC)cc1 259173214 573715392 /nfs/dbraw/zinc/71/53/92/573715392.db2.gz DJOWHXZXUNOWPC-LLVKDONJSA-N 0 0 190.246 1.869 10 30 ADEERN C#CCN[C@]1(C#N)CCCS[C@H]1C 86946783 573715421 /nfs/dbraw/zinc/71/54/21/573715421.db2.gz GMHNKPIPJSMSGB-UWVGGRQHSA-N 0 0 194.303 1.387 10 30 ADEERN CCSCCC[C@H](C#N)CO 130942885 573715451 /nfs/dbraw/zinc/71/54/51/573715451.db2.gz FEXXPVNHAVCORW-MRVPVSSYSA-N 0 0 173.281 1.652 10 30 ADEERN C=C(C)C(=O)c1ccccn1 83962345 573715459 /nfs/dbraw/zinc/71/54/59/573715459.db2.gz XLBOJFUIRVOPRN-UHFFFAOYSA-N 0 0 147.177 1.840 10 30 ADEERN Cc1[nH]c(/C=N/O)c(C)c1C#N 238492021 573715460 /nfs/dbraw/zinc/71/54/60/573715460.db2.gz MGOVBLAYOMRNSS-ONNFQVAWSA-N 0 0 163.180 1.311 10 30 ADEERN O=CCc1cnc(C[C@H]2CCCO2)o1 258110935 573731843 /nfs/dbraw/zinc/73/18/43/573731843.db2.gz OBKDGRZPXMLDAR-MRVPVSSYSA-N 0 0 195.218 1.138 10 30 ADEERN C=CCC[C@]1(C)CCCNC1=O 238488461 573731334 /nfs/dbraw/zinc/73/13/34/573731334.db2.gz MHPOBCAINWWNCY-SNVBAGLBSA-N 0 0 167.252 1.869 10 30 ADEERN O=CCc1nc(-c2ccco2)no1 258110483 573731360 /nfs/dbraw/zinc/73/13/60/573731360.db2.gz SRRNNIVVIMDEPF-UHFFFAOYSA-N 0 0 178.147 1.071 10 30 ADEERN C=CCNC(=O)C1=CC(=S)CS1 236635208 573731365 /nfs/dbraw/zinc/73/13/65/573731365.db2.gz XDTJPXSRIPVWFQ-UHFFFAOYSA-N 0 0 199.300 1.953 10 30 ADEERN CC1=CC(=O)CC(C)(C)[C@@H]1C=O 223385936 573731401 /nfs/dbraw/zinc/73/14/01/573731401.db2.gz SNTRCQHOTZRUBW-SECBINFHSA-N 0 0 166.220 1.747 10 30 ADEERN C[C@@]1(CC=O)CCCC2(C1)OCCO2 238487321 573731411 /nfs/dbraw/zinc/73/14/11/573731411.db2.gz ASACYHZMUPDGHJ-JTQLQIEISA-N 0 0 198.262 1.899 10 30 ADEERN C=C[C@]1(C)C=CC(=O)[C@H](C#N)C1 144790297 573731465 /nfs/dbraw/zinc/73/14/65/573731465.db2.gz XZMXYPNPCBKNCK-WCBMZHEXSA-N 0 0 161.204 1.847 10 30 ADEERN COc1cccc(C2(C=O)COC2)c1 258895167 573731490 /nfs/dbraw/zinc/73/14/90/573731490.db2.gz UNUMDTMHXWIMEG-UHFFFAOYSA-N 0 0 192.214 1.162 10 30 ADEERN N#CC[C@@H]1CCC[S@@](=O)CC1 259618866 573731515 /nfs/dbraw/zinc/73/15/15/573731515.db2.gz NJKSIUYZFURZLE-GZMMTYOYSA-N 0 0 171.265 1.449 10 30 ADEERN CC1=C[C@@H]2OC[C@H](C)[C@@H]2CC1=O 238488143 573731545 /nfs/dbraw/zinc/73/15/45/573731545.db2.gz PSEHBIQEIDZLPW-NRPADANISA-N 0 0 166.220 1.557 10 30 ADEERN N#CC(C#N)OC(=O)c1ccccc1 224635836 573731562 /nfs/dbraw/zinc/73/15/62/573731562.db2.gz MPAMKNMNJKIENS-UHFFFAOYSA-N 0 0 186.170 1.259 10 30 ADEERN C=CCONC(C)C 197585000 573731644 /nfs/dbraw/zinc/73/16/44/573731644.db2.gz IIUNWZDFGSUMBQ-UHFFFAOYSA-N 0 0 115.176 1.102 10 30 ADEERN SCNc1ccc[nH]1 258895260 573731661 /nfs/dbraw/zinc/73/16/61/573731661.db2.gz JYBGZZGMZMSRHQ-UHFFFAOYSA-N 0 0 128.200 1.314 10 30 ADEERN C=CC[C@@H](C)n1cc([C@H](C)O)nn1 715005672 573731685 /nfs/dbraw/zinc/73/16/85/573731685.db2.gz PFENEQDGQFRXRM-SFYZADRCSA-N 0 0 181.239 1.469 10 30 ADEERN C=CC(=O)[C@H]1O[C@H]1[Si](C)(C)C 211155691 573731691 /nfs/dbraw/zinc/73/16/91/573731691.db2.gz PIJZLFLZLDQFCC-SFYZADRCSA-N 0 0 170.284 1.386 10 30 ADEERN COC(=O)CCCCCC#CCCO 238325798 573731766 /nfs/dbraw/zinc/73/17/66/573731766.db2.gz YGTNIIQZMDONHM-UHFFFAOYSA-N 0 0 198.262 1.496 10 30 ADEERN Cc1cc(NO)cc(C#N)n1 306172105 573731768 /nfs/dbraw/zinc/73/17/68/573731768.db2.gz FORHGIUDDYHGLO-UHFFFAOYSA-N 0 0 149.153 1.063 10 30 ADEERN CCN1c2ccc(F)cc2C[C@@H]1C=O 258111535 573731791 /nfs/dbraw/zinc/73/17/91/573731791.db2.gz OPEZIHFAEGPNMY-SNVBAGLBSA-N 0 0 193.221 1.776 10 30 ADEERN O=CCc1cnc(C[C@@H]2CCCO2)o1 258110938 573732603 /nfs/dbraw/zinc/73/26/03/573732603.db2.gz 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/nfs/dbraw/zinc/73/21/07/573732107.db2.gz IGWFJJAEGOANSZ-UHFFFAOYSA-N 0 0 189.214 1.032 10 30 ADEERN C=CC(=O)[C@@H]1O[C@@H]1[Si](C)(C)C 211155579 573732135 /nfs/dbraw/zinc/73/21/35/573732135.db2.gz PIJZLFLZLDQFCC-JGVFFNPUSA-N 0 0 170.284 1.386 10 30 ADEERN CCN1c2ccc(F)cc2C[C@H]1C=O 258111530 573732149 /nfs/dbraw/zinc/73/21/49/573732149.db2.gz OPEZIHFAEGPNMY-JTQLQIEISA-N 0 0 193.221 1.776 10 30 ADEERN Cc1ccc2c(c1C#N)C(=O)CC2 238489569 573732155 /nfs/dbraw/zinc/73/21/55/573732155.db2.gz NAJURADEKKFRCA-UHFFFAOYSA-N 0 0 171.199 1.996 10 30 ADEERN C[C@H]1CC[C@@](C)(C#N)C1=O 238489420 573732227 /nfs/dbraw/zinc/73/22/27/573732227.db2.gz UGZQUZCMBPVTJG-XPUUQOCRSA-N 0 0 137.182 1.515 10 30 ADEERN CC#Cc1ccc(C#N)nc1 238052275 573732329 /nfs/dbraw/zinc/73/23/29/573732329.db2.gz VLPQTWUVLCYKCI-UHFFFAOYSA-N 0 0 142.161 1.325 10 30 ADEERN C=CC[C@H](C)n1cc([C@H](C)O)nn1 715005673 573732336 /nfs/dbraw/zinc/73/23/36/573732336.db2.gz PFENEQDGQFRXRM-YUMQZZPRSA-N 0 0 181.239 1.469 10 30 ADEERN Cc1nccc(CC#N)c1F 238489307 573732410 /nfs/dbraw/zinc/73/24/10/573732410.db2.gz RDPATGSNHQMBPP-UHFFFAOYSA-N 0 0 150.156 1.595 10 30 ADEERN C=C[C@@H](O)[C@@H]([NH3+])c1ccc(C)cc1 238489736 573732451 /nfs/dbraw/zinc/73/24/51/573732451.db2.gz XZRRLXKYKIUPJY-MNOVXSKESA-N 0 0 177.247 1.542 10 30 ADEERN C=C[C@@H]1OC(=O)N[C@@H]1C=C(C)C 211153087 573732474 /nfs/dbraw/zinc/73/24/74/573732474.db2.gz WAXVAGCLRQMSLK-SFYZADRCSA-N 0 0 167.208 1.616 10 30 ADEERN Cn1ncnc1CC1(C#N)CCC1 83976865 573732495 /nfs/dbraw/zinc/73/24/95/573732495.db2.gz XAEKOIRDJRJDFD-UHFFFAOYSA-N 0 0 176.223 1.051 10 30 ADEERN O=C[C@@]1(O)CCCc2ccc(O)cc21 257851889 573732506 /nfs/dbraw/zinc/73/25/06/573732506.db2.gz PDGRIRZQKUMQJY-NSHDSACASA-N 0 0 192.214 1.115 10 30 ADEERN CC[C@@](C)(C#N)Cc1ncnn1C 83976862 573732521 /nfs/dbraw/zinc/73/25/21/573732521.db2.gz CNIOVBARSXKKEE-SECBINFHSA-N 0 0 178.239 1.297 10 30 ADEERN C=C[C@H](C)[C@@H](CO)C(C)=O 224630979 573732536 /nfs/dbraw/zinc/73/25/36/573732536.db2.gz VABBOCZGOIGWCG-POYBYMJQSA-N 0 0 142.198 1.006 10 30 ADEERN C[C@@H](CC=O)c1cc(O)ccc1O 258103771 573739669 /nfs/dbraw/zinc/73/96/69/573739669.db2.gz YCOHBAIKPQBUMK-ZETCQYMHSA-N 0 0 180.203 1.790 10 30 ADEERN CC(=O)[C@H]1CCC=C[C@H]1CC=O 238072921 573739701 /nfs/dbraw/zinc/73/97/01/573739701.db2.gz XERSOYIBPGMNOS-VHSXEESVSA-N 0 0 166.220 1.747 10 30 ADEERN C#Cc1ccc(C#C)c(NC(C)=O)c1 238071999 573739713 /nfs/dbraw/zinc/73/97/13/573739713.db2.gz DRLWCTNLGDDKIJ-UHFFFAOYSA-N 0 0 183.210 1.608 10 30 ADEERN C#CCCn1c(C)cc(C=O)c1C 69790688 573739715 /nfs/dbraw/zinc/73/97/15/573739715.db2.gz IGAXTRKZKGKCON-UHFFFAOYSA-N 0 0 175.231 1.941 10 30 ADEERN SCNCc1ccc2[nH]cnc2c1 258899528 573738997 /nfs/dbraw/zinc/73/89/97/573738997.db2.gz KOTLKAYDXQBALK-UHFFFAOYSA-N 0 0 193.275 1.540 10 30 ADEERN OC[C@H]1CS[C@H](CS)S1 143215163 573739020 /nfs/dbraw/zinc/73/90/20/573739020.db2.gz WNXBEUMHAMCMSF-WHFBIAKZSA-N 0 0 182.335 1.083 10 30 ADEERN NC(=O)C#CC1CCCCC1 223512142 573739027 /nfs/dbraw/zinc/73/90/27/573739027.db2.gz XAAQEMZYBGCTBU-UHFFFAOYSA-N 0 0 151.209 1.055 10 30 ADEERN C#C[C@@H](O)C1=C(C(=C)C)COCC1 238072407 573739035 /nfs/dbraw/zinc/73/90/35/573739035.db2.gz XZMBYFXWRWQGLA-LLVKDONJSA-N 0 0 178.231 1.274 10 30 ADEERN CC[C@H](C#N)OC(=O)c1cocn1 308427895 573739047 /nfs/dbraw/zinc/73/90/47/573739047.db2.gz SBPMFLUVODQGOG-ZCFIWIBFSA-N 0 0 180.163 1.134 10 30 ADEERN COC1CCC(O[C@H](C)C#N)CC1 686255123 573739059 /nfs/dbraw/zinc/73/90/59/573739059.db2.gz YPNROAADCUYPGP-XNWIYYODSA-N 0 0 183.251 1.873 10 30 ADEERN C/C=C1\C(=O)[C@H](C)[C@@H]1C 238073271 573739065 /nfs/dbraw/zinc/73/90/65/573739065.db2.gz LZHBWQIDKLHGIK-CFDJTYOJSA-N 0 0 124.183 1.788 10 30 ADEERN C=C(C)CC#CCCCO 238075155 573739109 /nfs/dbraw/zinc/73/91/09/573739109.db2.gz UPKWHDXNHUNQMZ-UHFFFAOYSA-N 0 0 138.210 1.729 10 30 ADEERN C[C@@H]1[C@@H](CC#N)CCCC(=O)N1C 259619885 573739167 /nfs/dbraw/zinc/73/91/67/573739167.db2.gz GRSDPXQOGLIJTN-RKDXNWHRSA-N 0 0 180.251 1.547 10 30 ADEERN C=CCNC1=Nc2ccccc2CO1 238072029 573739172 /nfs/dbraw/zinc/73/91/72/573739172.db2.gz BLNCRVJRINAQGD-UHFFFAOYSA-N 0 0 188.230 1.980 10 30 ADEERN C=CCC1(NC(C)=O)CCSCC1 238072281 573739210 /nfs/dbraw/zinc/73/92/10/573739210.db2.gz BXJNVFYWBCDTIU-UHFFFAOYSA-N 0 0 199.319 1.964 10 30 ADEERN CCOC(=O)CC1(CS)CC1 78171146 573739212 /nfs/dbraw/zinc/73/92/12/573739212.db2.gz NZYWEKBUBASHRP-UHFFFAOYSA-N 0 0 174.265 1.650 10 30 ADEERN C#CCOC(=O)NC=C(Cl)Cl 238500136 573739215 /nfs/dbraw/zinc/73/92/15/573739215.db2.gz FQELVQBJTGDPSW-UHFFFAOYSA-N 0 0 194.017 1.622 10 30 ADEERN CC(=O)NC1=C(C(C)=O)CCCC1 238073363 573739216 /nfs/dbraw/zinc/73/92/16/573739216.db2.gz RVMJAJZGFLOEFV-UHFFFAOYSA-N 0 0 181.235 1.540 10 30 ADEERN N#Cc1cc2c(N)ccc(F)c2[nH]1 259619423 573739228 /nfs/dbraw/zinc/73/92/28/573739228.db2.gz HUVCMEMNWBVVOC-UHFFFAOYSA-N 0 0 175.166 1.761 10 30 ADEERN CC(=O)C1=C2CCC[C@@H]2C[C@H]1O 238071787 573739251 /nfs/dbraw/zinc/73/92/51/573739251.db2.gz WTANGKZKWYIHMF-VXNVDRBHSA-N 0 0 166.220 1.437 10 30 ADEERN COC1=CC(O)=C(C=O)CC1(C)C 224997795 573739252 /nfs/dbraw/zinc/73/92/52/573739252.db2.gz VGEVYBKUHOHRGF-SSDOTTSWSA-N 0 0 182.219 1.331 10 30 ADEERN C=C(C)C1=C2COC[C@H]2CC1=O 238074375 573739287 /nfs/dbraw/zinc/73/92/87/573739287.db2.gz IQPXTTKHHSLJFR-SSDOTTSWSA-N 0 0 164.204 1.478 10 30 ADEERN C#C/C(=C\C#C[Si](C)(C)C)CO 238516772 573739297 /nfs/dbraw/zinc/73/92/97/573739297.db2.gz OUMBQYIZXMPKNH-JXMROGBWSA-N 0 0 178.307 1.419 10 30 ADEERN CC#CC(C)(C)CO 197694614 573739303 /nfs/dbraw/zinc/73/93/03/573739303.db2.gz DNTJMCUQRISDSS-UHFFFAOYSA-N 0 0 112.172 1.028 10 30 ADEERN C#C[C@@](C)(O)c1ccccc1O 143241330 573739375 /nfs/dbraw/zinc/73/93/75/573739375.db2.gz XRGYKVWKINXKHN-SNVBAGLBSA-N 0 0 162.188 1.233 10 30 ADEERN Cc1ccncc1NC(=O)CS 84004970 573739384 /nfs/dbraw/zinc/73/93/84/573739384.db2.gz YFFNKRSAKOZOSF-UHFFFAOYSA-N 0 0 182.248 1.258 10 30 ADEERN Cc1ccc(N(C)CC=O)o1 258899183 573739402 /nfs/dbraw/zinc/73/94/02/573739402.db2.gz NXXFWQOZTZLWLA-UHFFFAOYSA-N 0 0 153.181 1.223 10 30 ADEERN C=C(C)CC#C/C(C)=C/CO 238075061 573739419 /nfs/dbraw/zinc/73/94/19/573739419.db2.gz NWLKFWACYVXDGI-JXMROGBWSA-N 0 0 150.221 1.895 10 30 ADEERN Cc1cc(Cl)c([C@H](N)CC#N)cn1 238500200 573739448 /nfs/dbraw/zinc/73/94/48/573739448.db2.gz KGWUZHUKBOXSNE-SECBINFHSA-N 0 0 195.653 1.957 10 30 ADEERN C[C@@H]1C[C@]1(C)CS 714737972 573739453 /nfs/dbraw/zinc/73/94/53/573739453.db2.gz UNNIDLFJUABSBI-PHDIDXHHSA-N 0 0 116.229 1.962 10 30 ADEERN CC1(CNC(=O)CS)CCCC1 84005051 573739455 /nfs/dbraw/zinc/73/94/55/573739455.db2.gz AVQZEUBMHRQHOR-UHFFFAOYSA-N 0 0 187.308 1.613 10 30 ADEERN C=C[C@@H](CO)Nc1cccc(N)c1C 717551927 573739484 /nfs/dbraw/zinc/73/94/84/573739484.db2.gz MJZTWJOKJCKFKP-VIFPVBQESA-N 0 0 192.262 1.536 10 30 ADEERN C=C(C)C1([C@@](C)(O)CO)CC1 238071921 573739491 /nfs/dbraw/zinc/73/94/91/573739491.db2.gz GXTRTSGCLKROBT-QMMMGPOBSA-N 0 0 156.225 1.086 10 30 ADEERN N#C[C@H](N)Cc1ccc2c(c1)OCC2 259619822 573739497 /nfs/dbraw/zinc/73/94/97/573739497.db2.gz GRIZOVPLDKIJGJ-SNVBAGLBSA-N 0 0 188.230 1.015 10 30 ADEERN C=CCCCNC(=O)[C@H](CC)CO 308426910 573739540 /nfs/dbraw/zinc/73/95/40/573739540.db2.gz RQXJRTJOUWTXEY-SECBINFHSA-N 0 0 185.267 1.087 10 30 ADEERN O=C(CS)N1CCC[C@H]2CCC[C@@H]21 84005343 573739564 /nfs/dbraw/zinc/73/95/64/573739564.db2.gz KWWSHKSQMGDIPR-BDAKNGLRSA-N 0 0 199.319 1.707 10 30 ADEERN COC[C@@H](C)[C@@H](C)NC1=CC(=O)CC1 308697589 573739630 /nfs/dbraw/zinc/73/96/30/573739630.db2.gz UCISFZAMVUDQID-RKDXNWHRSA-N 0 0 197.278 1.494 10 30 ADEERN C[C@@H]1CCC[C@H]1NC(=O)CS 84004946 573739641 /nfs/dbraw/zinc/73/96/41/573739641.db2.gz LNYWCCMVJAGBDQ-RNFRBKRXSA-N 0 0 173.281 1.221 10 30 ADEERN C[C@@H]1CCCN(C(=O)CS)CC1 84005005 573739647 /nfs/dbraw/zinc/73/96/47/573739647.db2.gz CFIMRSDLRURGNS-MRVPVSSYSA-N 0 0 187.308 1.565 10 30 ADEERN CC[C@H](C)C[N@H+](CC)C[C@@](C)(N)C#N 223341587 573744433 /nfs/dbraw/zinc/74/44/33/573744433.db2.gz BRROKCFCIUFBFR-QWRGUYRKSA-N 0 0 197.326 1.595 10 30 ADEERN C[C@@H]1Cc2cc(/C(N)=N\O)ccc2O1 107354496 573744443 /nfs/dbraw/zinc/74/44/43/573744443.db2.gz YSMCOJSVQSASOT-ZCFIWIBFSA-N 0 0 192.218 1.105 10 30 ADEERN C=C(C)C(=O)N1[C@H]2CC[C@@H]1CC(=O)C2 238061602 573744504 /nfs/dbraw/zinc/74/45/04/573744504.db2.gz DZYFKSIQONQKHU-DTORHVGOSA-N 0 0 193.246 1.285 10 30 ADEERN C/C=C/[C@H]1CC[C@@]1(C=O)CO 238061966 573744531 /nfs/dbraw/zinc/74/45/31/573744531.db2.gz QQBWSLZYINDOTF-AHQHDXANSA-N 0 0 154.209 1.150 10 30 ADEERN CC[C@H](CC#N)N1CCCC1=O 87031677 573744647 /nfs/dbraw/zinc/74/46/47/573744647.db2.gz NUYOIUQNDINXDE-MRVPVSSYSA-N 0 0 166.224 1.301 10 30 ADEERN CC(=O)C1=C(C)[C@](C)(O)CC1 238060672 573744666 /nfs/dbraw/zinc/74/46/66/573744666.db2.gz XDXHRWYOEMJHKJ-SECBINFHSA-N 0 0 154.209 1.437 10 30 ADEERN CSc1nc(C#N)c2c(n1)CCC2 259563998 573744731 /nfs/dbraw/zinc/74/47/31/573744731.db2.gz FIUYRUYDWTUEBO-UHFFFAOYSA-N 0 0 191.259 1.559 10 30 ADEERN C=C1C[C@H]1C(=O)Nc1nc(C)cs1 238501793 573744761 /nfs/dbraw/zinc/74/47/61/573744761.db2.gz PNUKPLNOGGLIRX-SSDOTTSWSA-N 0 0 194.259 1.966 10 30 ADEERN CO/N=C(\OC)c1ccccc1 33834543 573744805 /nfs/dbraw/zinc/74/48/05/573744805.db2.gz WSIGXRHBRQYGEI-KTKRTIGZSA-N 0 0 165.192 1.641 10 30 ADEERN C=CCOC(=O)Nc1ccc[nH]c1=O 238078284 573744939 /nfs/dbraw/zinc/74/49/39/573744939.db2.gz WIOMANVQXWJSNH-UHFFFAOYSA-N 0 0 194.190 1.109 10 30 ADEERN Cc1nccnc1CCS 238500987 573744975 /nfs/dbraw/zinc/74/49/75/573744975.db2.gz BIAPAMGUDGIFNX-UHFFFAOYSA-N 0 0 154.238 1.257 10 30 ADEERN C[C@@H](C#N)N(C)c1cc[nH]c1 258902907 573745886 /nfs/dbraw/zinc/74/58/86/573745886.db2.gz YACCFOWNFLLQHH-ZETCQYMHSA-N 0 0 149.197 1.363 10 30 ADEERN CC(=O)C1=C(N)C(C)=CC(C)(C)C1=O 238061115 573745893 /nfs/dbraw/zinc/74/58/93/573745893.db2.gz SOKFWAOBNQXPKY-UHFFFAOYSA-N 0 0 193.246 1.343 10 30 ADEERN COC[C@](N)(C#N)CCC(C)C 238339266 573745894 /nfs/dbraw/zinc/74/58/94/573745894.db2.gz PILKWFDKHBVSJO-SECBINFHSA-N 0 0 170.256 1.290 10 30 ADEERN C=CCC(C)(C)C(=O)NC(C)=O 238065355 573745918 /nfs/dbraw/zinc/74/59/18/573745918.db2.gz JARGATPEMJEUFU-UHFFFAOYSA-N 0 0 169.224 1.251 10 30 ADEERN CC[C@H](CC=O)[C@H](C)F 257863935 573745948 /nfs/dbraw/zinc/74/59/48/573745948.db2.gz WJWOYRXFXSMBQB-NKWVEPMBSA-N 0 0 132.178 1.960 10 30 ADEERN N#C[C@@H]1NCCc2c(F)ccc(F)c21 259564017 573745967 /nfs/dbraw/zinc/74/59/67/573745967.db2.gz FJNXJZGIRJKDAV-VIFPVBQESA-N 0 0 194.184 1.675 10 30 ADEERN CCC[C@H](C)n1cc(C(N)=NO)cn1 308702984 573746021 /nfs/dbraw/zinc/74/60/21/573746021.db2.gz VPSHZEHKTGTPOV-ZETCQYMHSA-N 0 0 196.254 1.339 10 30 ADEERN C=C1C[C@H](O)CCC[C@H]1OC(C)=O 238062073 573746051 /nfs/dbraw/zinc/74/60/51/573746051.db2.gz LMCWNHLZSSHIEM-NXEZZACHSA-N 0 0 184.235 1.409 10 30 ADEERN C=CC[C@@H]1CC[C@@](C)(O)CC1=O 238501870 573746060 /nfs/dbraw/zinc/74/60/60/573746060.db2.gz NXIGAKNCBNCEHR-PSASIEDQSA-N 0 0 168.236 1.683 10 30 ADEERN COCc1cc(CC#N)ccc1OC 258116053 573746066 /nfs/dbraw/zinc/74/60/66/573746066.db2.gz QCJUHFNZQMYTEV-UHFFFAOYSA-N 0 0 191.230 1.908 10 30 ADEERN C=CCOC1=C[C@H](O)C[C@H](C)C1 238502531 573746093 /nfs/dbraw/zinc/74/60/93/573746093.db2.gz 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/nfs/dbraw/zinc/77/36/14/573773614.db2.gz GFWKKMJPSPXRCP-IYSWYEEDSA-N 0 0 162.616 1.565 10 30 ADEERN C#C[C@H](O)C(C)(C)C1=NCCC1 238101940 573773625 /nfs/dbraw/zinc/77/36/25/573773625.db2.gz VNBXBCXZQGSRSV-VIFPVBQESA-N 0 0 165.236 1.242 10 30 ADEERN Cc1ccc2[nH]cnc2c1C#N 238511547 573773630 /nfs/dbraw/zinc/77/36/30/573773630.db2.gz GEOMWLHQOGIKTC-UHFFFAOYSA-N 0 0 157.176 1.743 10 30 ADEERN CC(C)/C=C/CC=O 79234836 573773648 /nfs/dbraw/zinc/77/36/48/573773648.db2.gz RHXBHXILGOJDGC-HWKANZROSA-N 0 0 112.172 1.788 10 30 ADEERN N#CCCc1cncc(Cl)n1 238511813 573773653 /nfs/dbraw/zinc/77/36/53/573773653.db2.gz PRRVPJDCHBTOJG-UHFFFAOYSA-N 0 0 167.599 1.586 10 30 ADEERN C=C(C)C[C@@]1(C#N)CCC[C@H](O)O1 238099798 573773686 /nfs/dbraw/zinc/77/36/86/573773686.db2.gz PLZJOQYAPKFABL-NXEZZACHSA-N 0 0 181.235 1.734 10 30 ADEERN C=CC[C@@H](C)[NH2+]C/C=C(\CC)C(=O)[O-] 308436127 573773709 /nfs/dbraw/zinc/77/37/09/573773709.db2.gz OQQQQRFCIHMMJC-YIXGCBLDSA-N 0 0 197.278 1.962 10 30 ADEERN C=CC[C@H](CC)N[C@H]1C[C@@H](C)OC1=O 308715110 573773734 /nfs/dbraw/zinc/77/37/34/573773734.db2.gz AVRRYQIZLFHBBB-UTLUCORTSA-N 0 0 197.278 1.635 10 30 ADEERN N#CC[C@@H]1SCCC[C@H]1O 259567772 573773740 /nfs/dbraw/zinc/77/37/40/573773740.db2.gz IXBRNMAAQVUVLO-RQJHMYQMSA-N 0 0 157.238 1.157 10 30 ADEERN COCCSC/C=C/CS 87097077 573773741 /nfs/dbraw/zinc/77/37/41/573773741.db2.gz RAILMMMTFYLDHH-NSCUHMNNSA-N 0 0 178.322 1.852 10 30 ADEERN Cc1ccn(CCCS)c(=O)c1 87094477 573773749 /nfs/dbraw/zinc/77/37/49/573773749.db2.gz DTCNSEHHHBJOFQ-UHFFFAOYSA-N 0 0 183.276 1.477 10 30 ADEERN SCCCSc1cnccn1 87098149 573773763 /nfs/dbraw/zinc/77/37/63/573773763.db2.gz AFNFSPGNOPHLDO-UHFFFAOYSA-N 0 0 186.305 1.889 10 30 ADEERN Cc1ccn(C[C@@H](C)CS)n1 87094940 573773815 /nfs/dbraw/zinc/77/38/15/573773815.db2.gz GQWYOVIMSFVULW-SSDOTTSWSA-N 0 0 170.281 1.757 10 30 ADEERN C#C[C@](C)(CO)CC(=C)C 238099325 573773833 /nfs/dbraw/zinc/77/38/33/573773833.db2.gz JZJVANYATRHART-VIFPVBQESA-N 0 0 138.210 1.584 10 30 ADEERN CC(C)(CS)Cn1ncccc1=O 87093034 573773837 /nfs/dbraw/zinc/77/38/37/573773837.db2.gz YFJQWLYTDGYHCU-UHFFFAOYSA-N 0 0 198.291 1.199 10 30 ADEERN CSC[C@@H](C)CS 87098395 573773861 /nfs/dbraw/zinc/77/38/61/573773861.db2.gz SCKAOYXUOMQVFL-YFKPBYRVSA-N 0 0 136.285 1.915 10 30 ADEERN CC(C)(C#N)c1ccc(O)c(N)c1 238100275 573773862 /nfs/dbraw/zinc/77/38/62/573773862.db2.gz CZTRYQKTJVMTNO-UHFFFAOYSA-N 0 0 176.219 1.776 10 30 ADEERN CC[C@H](F)C#N 259181152 573773920 /nfs/dbraw/zinc/77/39/20/573773920.db2.gz IFDHKHNARPXCEQ-BYPYZUCNSA-N 0 0 87.097 1.258 10 30 ADEERN C[C@H](CS)CSc1nc[nH]n1 87097327 573773955 /nfs/dbraw/zinc/77/39/55/573773955.db2.gz QBGJPYNSZXZUSW-RXMQYKEDSA-N 0 0 189.309 1.463 10 30 ADEERN C[C@@H]1CC(=O)N(C/C=C/CS)C1 87094340 573773978 /nfs/dbraw/zinc/77/39/78/573773978.db2.gz PXOSLCROQVDMKB-UFUPEUMYSA-N 0 0 185.292 1.341 10 30 ADEERN N#Cc1cc(Nc2cnco2)ncn1 259567612 573774002 /nfs/dbraw/zinc/77/40/02/573774002.db2.gz AEVYNBJUPLOIAX-UHFFFAOYSA-N 0 0 187.162 1.080 10 30 ADEERN Cc1ccn(CCS)c(=O)c1 87094455 573774981 /nfs/dbraw/zinc/77/49/81/573774981.db2.gz YYFUUXGKSSZAKV-UHFFFAOYSA-N 0 0 169.249 1.087 10 30 ADEERN Cc1cc(=O)n(C/C=C/CS)cn1 87093856 573774991 /nfs/dbraw/zinc/77/49/91/573774991.db2.gz MZSZAGYBPCPZGX-NSCUHMNNSA-N 0 0 196.275 1.038 10 30 ADEERN Cc1cnn(C/C=C/CS)c1 87092641 573774999 /nfs/dbraw/zinc/77/49/99/573774999.db2.gz IXWHNQDTSXJOEA-NSCUHMNNSA-N 0 0 168.265 1.678 10 30 ADEERN C[C@H](CS)CN1C[C@@H](C)CC1=O 87094389 573775017 /nfs/dbraw/zinc/77/50/17/573775017.db2.gz XHKMRSIRTLQJBY-YUMQZZPRSA-N 0 0 187.308 1.421 10 30 ADEERN Cn1cc(SCCCS)cn1 87098805 573775046 /nfs/dbraw/zinc/77/50/46/573775046.db2.gz BGJROURRYKDTHG-UHFFFAOYSA-N 0 0 188.321 1.832 10 30 ADEERN C=C1CN[C@](C)(C(=O)OC(C)(C)C)C1 238101448 573775730 /nfs/dbraw/zinc/77/57/30/573775730.db2.gz KMISTERSBWYGGC-NSHDSACASA-N 0 0 197.278 1.636 10 30 ADEERN Cc1ccnn1CCCS 87094861 573775102 /nfs/dbraw/zinc/77/51/02/573775102.db2.gz QODBNYWCGNQRLY-UHFFFAOYSA-N 0 0 156.254 1.511 10 30 ADEERN C=C(C)C[C@@]1(C)CC[C@H](O)O1 238100104 573775108 /nfs/dbraw/zinc/77/51/08/573775108.db2.gz GSROHKLYJONHJZ-RKDXNWHRSA-N 0 0 156.225 1.840 10 30 ADEERN Cc1cccc(=O)n1CCCS 87092694 573775109 /nfs/dbraw/zinc/77/51/09/573775109.db2.gz DSGMATWAGFBJAL-UHFFFAOYSA-N 0 0 183.276 1.477 10 30 ADEERN CC1=CC(=O)[C@H]2C(=O)C=C[C@H]2C1 100109580 573775130 /nfs/dbraw/zinc/77/51/30/573775130.db2.gz JLWMJZRXRYPCNE-OIBJUYFYSA-N 0 0 162.188 1.277 10 30 ADEERN CC(=O)O[C@H]1C[C@@H](C=O)C1(C)C 238099401 573775134 /nfs/dbraw/zinc/77/51/34/573775134.db2.gz RKSRBPNHXIUQFK-YUMQZZPRSA-N 0 0 170.208 1.163 10 30 ADEERN COCCSCCS 87097055 573775157 /nfs/dbraw/zinc/77/51/57/573775157.db2.gz GAORJZUNQKXRDJ-UHFFFAOYSA-N 0 0 152.284 1.296 10 30 ADEERN Cc1cnc([C@@H]2CCN[C@@H](C#N)C2)o1 259620717 573775200 /nfs/dbraw/zinc/77/52/00/573775200.db2.gz HHZVNJWPGALHDA-RKDXNWHRSA-N 0 0 191.234 1.342 10 30 ADEERN SCCCSc1ncccn1 87097560 573775204 /nfs/dbraw/zinc/77/52/04/573775204.db2.gz PUVOAKAIZNJDRV-UHFFFAOYSA-N 0 0 186.305 1.889 10 30 ADEERN Cc1cnc(SCCS)nc1 87098831 573775212 /nfs/dbraw/zinc/77/52/12/573775212.db2.gz YAMVBZJKNFXLCR-UHFFFAOYSA-N 0 0 186.305 1.807 10 30 ADEERN Cc1nnc(SCCS)n1C 87098178 573775259 /nfs/dbraw/zinc/77/52/59/573775259.db2.gz WNYUFSWJOBZXCP-UHFFFAOYSA-N 0 0 189.309 1.145 10 30 ADEERN SCCCn1cc(Cl)cn1 87093616 573775275 /nfs/dbraw/zinc/77/52/75/573775275.db2.gz NAVMDDKJYRGTRY-UHFFFAOYSA-N 0 0 176.672 1.856 10 30 ADEERN O=c1ccn(CC2(CS)CC2)cc1 87093002 573775293 /nfs/dbraw/zinc/77/52/93/573775293.db2.gz SWMIUKHVIVXZIB-UHFFFAOYSA-N 0 0 195.287 1.558 10 30 ADEERN Cc1cccc(=O)n1CCS 87092672 573775300 /nfs/dbraw/zinc/77/53/00/573775300.db2.gz ZJGFCVQANRRDHY-UHFFFAOYSA-N 0 0 169.249 1.087 10 30 ADEERN C=C(C)C[C@H](O)[C@@H]1O[C@@H]1C 238510378 573775301 /nfs/dbraw/zinc/77/53/01/573775301.db2.gz APPNOFAWGBJEPA-GJMOJQLCSA-N 0 0 142.198 1.101 10 30 ADEERN C[C@H]1CC(=O)N(C/C=C/CS)C1 87094342 573775334 /nfs/dbraw/zinc/77/53/34/573775334.db2.gz PXOSLCROQVDMKB-SGJFDWMWSA-N 0 0 185.292 1.341 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@@H]1C[C@H]1OCC 715009850 573775344 /nfs/dbraw/zinc/77/53/44/573775344.db2.gz LIAGXLOMLJDQCQ-ZDCRXTMVSA-N 0 0 184.279 1.985 10 30 ADEERN C#CC(C)(C)[NH2+]C/C=C(\CC)C(=O)[O-] 308436161 573775346 /nfs/dbraw/zinc/77/53/46/573775346.db2.gz OWBZOFBHEQWNLB-VQHVLOKHSA-N 0 0 195.262 1.409 10 30 ADEERN CC[C@H](C#N)[C@H](O)c1ccnc(C)n1 125074288 573775378 /nfs/dbraw/zinc/77/53/78/573775378.db2.gz WEDVZKHWWYEKCZ-SCZZXKLOSA-N 0 0 191.234 1.368 10 30 ADEERN C=CC[C@@H]1C=CNC(Cl)=N1 238510851 573775399 /nfs/dbraw/zinc/77/53/99/573775399.db2.gz NBBGXNXLLBOAAA-ZCFIWIBFSA-N 0 0 156.616 1.643 10 30 ADEERN SCCSc1cnccn1 87098127 573775409 /nfs/dbraw/zinc/77/54/09/573775409.db2.gz HHZSWIDTKNEWGB-UHFFFAOYSA-N 0 0 172.278 1.499 10 30 ADEERN CC[C@@H](C#N)[C@@H](O)c1ccnc(C)n1 125074465 573775482 /nfs/dbraw/zinc/77/54/82/573775482.db2.gz WEDVZKHWWYEKCZ-WCBMZHEXSA-N 0 0 191.234 1.368 10 30 ADEERN FC(F)(F)c1ccn(CCS)n1 87094550 573775485 /nfs/dbraw/zinc/77/54/85/573775485.db2.gz UBOHNKNSTMPKQT-UHFFFAOYSA-N 0 0 196.197 1.832 10 30 ADEERN C[C@H](F)[C@@H](C)C=O 257875331 573775501 /nfs/dbraw/zinc/77/55/01/573775501.db2.gz ZBISOYSYEHUFMG-WHFBIAKZSA-N 0 0 104.124 1.179 10 30 ADEERN Cc1nn(CCS)cc1Cl 87095029 573775502 /nfs/dbraw/zinc/77/55/02/573775502.db2.gz UWKMUJPSINNQBN-UHFFFAOYSA-N 0 0 176.672 1.775 10 30 ADEERN Cn1cnnc1SCCCS 87097424 573775518 /nfs/dbraw/zinc/77/55/18/573775518.db2.gz UGNNKGGSFDBWJU-UHFFFAOYSA-N 0 0 189.309 1.227 10 30 ADEERN CC[C@H](C#N)[C@@H](O)c1ccnc(C)n1 125074734 573775527 /nfs/dbraw/zinc/77/55/27/573775527.db2.gz WEDVZKHWWYEKCZ-PSASIEDQSA-N 0 0 191.234 1.368 10 30 ADEERN Cc1ccsc1[C@@H](C=O)N(C)C 259567600 573775529 /nfs/dbraw/zinc/77/55/29/573775529.db2.gz PAAOWHMEAKHVEY-MRVPVSSYSA-N 0 0 183.276 1.858 10 30 ADEERN C=C[C@@H](CO)NC(=O)C1CCCCC1 717555395 573775555 /nfs/dbraw/zinc/77/55/55/573775555.db2.gz ADFFZTSQWOUIEU-JTQLQIEISA-N 0 0 197.278 1.230 10 30 ADEERN N#CCCn1ccc2oncc21 259567657 573775562 /nfs/dbraw/zinc/77/55/62/573775562.db2.gz IWNNICLIBDJAHL-UHFFFAOYSA-N 0 0 161.164 1.543 10 30 ADEERN CNc1ccc(C#N)c(N)c1 87099392 573775564 /nfs/dbraw/zinc/77/55/64/573775564.db2.gz YFABAMYMRKEWNU-UHFFFAOYSA-N 0 0 147.181 1.182 10 30 ADEERN C=CC#CC(C)(C)CCO 238100001 573775620 /nfs/dbraw/zinc/77/56/20/573775620.db2.gz LELDRSMNOPIASM-UHFFFAOYSA-N 0 0 138.210 1.584 10 30 ADEERN Cc1nc(C)n(CC2(CS)CC2)n1 87094012 573775623 /nfs/dbraw/zinc/77/56/23/573775623.db2.gz LKBRXVTZQHXWKV-UHFFFAOYSA-N 0 0 197.307 1.605 10 30 ADEERN CCOC(=O)[C@@H]1CC[C@@H](C=O)C[C@H]1C 308436282 573775627 /nfs/dbraw/zinc/77/56/27/573775627.db2.gz OGENFQGHECQVSU-OPRDCNLKSA-N 0 0 198.262 1.801 10 30 ADEERN C#C[C@@H]1N=C(Cl)NC=C1Cl 238510495 573775628 /nfs/dbraw/zinc/77/56/28/573775628.db2.gz LVAFQBAXZZKXLU-YFKPBYRVSA-N 0 0 175.018 1.266 10 30 ADEERN Cc1cc(=O)n(CCCS)c(C)n1 87093270 573775630 /nfs/dbraw/zinc/77/56/30/573775630.db2.gz JOBMTDHYBLRMAK-UHFFFAOYSA-N 0 0 198.291 1.180 10 30 ADEERN CN(CS)c1cc[nH]c1 258935982 573775635 /nfs/dbraw/zinc/77/56/35/573775635.db2.gz PNCJQVLOOQUDNB-UHFFFAOYSA-N 0 0 142.227 1.338 10 30 ADEERN CCc1c(C)nn(CCS)c1C 87093883 573775646 /nfs/dbraw/zinc/77/56/46/573775646.db2.gz PYTIVDDZNLDISD-UHFFFAOYSA-N 0 0 184.308 1.992 10 30 ADEERN CC[C@@H](C#N)[C@H](O)c1ccnc(C)n1 125074046 573775650 /nfs/dbraw/zinc/77/56/50/573775650.db2.gz WEDVZKHWWYEKCZ-WPRPVWTQSA-N 0 0 191.234 1.368 10 30 ADEERN SC/C=C/CSc1nc[nH]n1 87097329 573775663 /nfs/dbraw/zinc/77/56/63/573775663.db2.gz SGKQQHVNDWKHGA-OWOJBTEDSA-N 0 0 187.293 1.383 10 30 ADEERN COCc1cc(C#N)c(F)cc1OC 258126420 573775678 /nfs/dbraw/zinc/77/56/78/573775678.db2.gz RAEGRMSFAREXHJ-UHFFFAOYSA-N 0 0 195.193 1.852 10 30 ADEERN CC(C)(CO)/N=C/c1ccsc1 238109481 573781913 /nfs/dbraw/zinc/78/19/13/573781913.db2.gz FKVZDINQMUABQS-BJMVGYQFSA-N 0 0 183.276 1.938 10 30 ADEERN C=C[C@@H]1C(=O)[C@H]2CCC=C12 238112548 573781930 /nfs/dbraw/zinc/78/19/30/573781930.db2.gz PKMBCILHBRWSNW-XPUUQOCRSA-N 0 0 134.178 1.708 10 30 ADEERN CC(C)[C@@H](C#N)c1nccn1C 259187034 573781942 /nfs/dbraw/zinc/78/19/42/573781942.db2.gz PILSLPAPFFTAIO-MRVPVSSYSA-N 0 0 163.224 1.683 10 30 ADEERN C=C/C=C\C[C@H](C=C)CO 215401841 573781973 /nfs/dbraw/zinc/78/19/73/573781973.db2.gz WUVIOLVPKDAQEK-UDIARPCQSA-N 0 0 138.210 1.913 10 30 ADEERN C[C@@]1(CSc2ccncc2)CO1 87110310 573781975 /nfs/dbraw/zinc/78/19/75/573781975.db2.gz AOAIJJULPXNFKO-VIFPVBQESA-N 0 0 181.260 1.963 10 30 ADEERN C[C@H](O)c1ccc(/C=N\O)cc1 100221484 573781976 /nfs/dbraw/zinc/78/19/76/573781976.db2.gz FQVRFXRMZTVRKK-LOBLAWFCSA-N 0 0 165.192 1.548 10 30 ADEERN C[C@@]12CCC(=O)C=C1CNC(=O)CC2 238503600 573782008 /nfs/dbraw/zinc/78/20/08/573782008.db2.gz WWJGTTYCGAWJHI-NSHDSACASA-N 0 0 193.246 1.192 10 30 ADEERN CC(C)(C)OC1CCC(=O)C1=O 238111028 573782048 /nfs/dbraw/zinc/78/20/48/573782048.db2.gz SPQAVOCASOQARH-UHFFFAOYSA-N 0 0 170.208 1.934 10 30 ADEERN CC(C)(CO)/N=C/C(F)(F)F 238109187 573782077 /nfs/dbraw/zinc/78/20/77/573782077.db2.gz PWSSMKRZQUFHNE-XCVCLJGOSA-N 0 0 169.146 1.390 10 30 ADEERN CC(CO)(CO)CC1(C#N)CCCC1 308738763 573782110 /nfs/dbraw/zinc/78/21/10/573782110.db2.gz NGDVSNWOJAOVBL-UHFFFAOYSA-N 0 0 197.278 1.451 10 30 ADEERN CCC=CC(=O)Cc1nccn1CC 308431188 573782126 /nfs/dbraw/zinc/78/21/26/573782126.db2.gz DQCQXBBXLOMMAX-WAYWQWQTSA-N 0 0 192.262 1.981 10 30 ADEERN CC(O)=C(Br)C=O 100220963 573782181 /nfs/dbraw/zinc/78/21/81/573782181.db2.gz RXXQKTSOBMGARS-DUXPYHPUSA-N 0 0 164.986 1.370 10 30 ADEERN C=C[C@@H]1CC(=O)C[C@@H]2CCC(=O)[C@H]12 238112628 573782237 /nfs/dbraw/zinc/78/22/37/573782237.db2.gz MPJZLXVABGVFGD-VHSKPIJISA-N 0 0 178.231 1.747 10 30 ADEERN C=CCCCNc1nccnc1OC 308741637 573782270 /nfs/dbraw/zinc/78/22/70/573782270.db2.gz PEKYTOKVBHHLHX-UHFFFAOYSA-N 0 0 193.250 1.863 10 30 ADEERN CC(=O)/N=C1/C=CC(=O)C(C)=C1 100224026 573782299 /nfs/dbraw/zinc/78/22/99/573782299.db2.gz BPXCJKKNLBHWKK-NTMALXAHSA-N 0 0 163.176 1.059 10 30 ADEERN Cc1cc(C(F)F)c(CO)nc1C#N 238504354 573782323 /nfs/dbraw/zinc/78/23/23/573782323.db2.gz GSINWVSZCLBVNU-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN CC(C)C1=C[C@@H](O)[C@@H](C)CC1=O 238110783 573782331 /nfs/dbraw/zinc/78/23/31/573782331.db2.gz KQOMIFMCYIYIGJ-IONNQARKSA-N 0 0 168.236 1.539 10 30 ADEERN c1cc2c(c([C@@H]3CO3)c1)OCCO2 238112925 573782338 /nfs/dbraw/zinc/78/23/38/573782338.db2.gz XLKHQOZUVXZIBO-VIFPVBQESA-N 0 0 178.187 1.529 10 30 ADEERN Cc1cccn2c(/C=N/O)cnc12 238504312 573782389 /nfs/dbraw/zinc/78/23/89/573782389.db2.gz FBQNPFJDHVYOFC-IZZDOVSWSA-N 0 0 175.191 1.451 10 30 ADEERN C=C[C@@H]1C[C@@H]2C(=O)CCC(=O)[C@@H]12 238110738 573782417 /nfs/dbraw/zinc/78/24/17/573782417.db2.gz TYXFNEOAXDJGCZ-XSSZXYGBSA-N 0 0 164.204 1.357 10 30 ADEERN CC(=O)COC(C)(C)C 100218052 573782483 /nfs/dbraw/zinc/78/24/83/573782483.db2.gz KVPPFYYODNLWJI-UHFFFAOYSA-N 0 0 130.187 1.873 10 30 ADEERN C=C[C@@H]1NC(=O)[C@H]1Oc1ccccc1 238111251 573782515 /nfs/dbraw/zinc/78/25/15/573782515.db2.gz WFQZZHIPOTZVTD-UWVGGRQHSA-N 0 0 189.214 1.118 10 30 ADEERN C#CCN(C)C(=O)C[C@H](CC)SC 308436978 573782540 /nfs/dbraw/zinc/78/25/40/573782540.db2.gz XCCZSRHLFJRVLR-VIFPVBQESA-N 0 0 199.319 1.610 10 30 ADEERN C=CCC[C@@H](C)[N@@H+](C)CC(=O)NC 308431607 573782546 /nfs/dbraw/zinc/78/25/46/573782546.db2.gz UEKPXCYKBINPLT-SECBINFHSA-N 0 0 184.283 1.019 10 30 ADEERN C[C@]1(CSc2ccncc2)CO1 87110309 573782559 /nfs/dbraw/zinc/78/25/59/573782559.db2.gz AOAIJJULPXNFKO-SECBINFHSA-N 0 0 181.260 1.963 10 30 ADEERN CC(C)(CO)/N=C/c1ccccn1 238109236 573782579 /nfs/dbraw/zinc/78/25/79/573782579.db2.gz OGFQJDGWXQGKTE-KPKJPENVSA-N 0 0 178.235 1.271 10 30 ADEERN CC1(C)[C@H](/C=N\O)C1(F)F 100239331 573783865 /nfs/dbraw/zinc/78/38/65/573783865.db2.gz AHBXASJJTPKBKS-REGZWMCOSA-N 0 0 149.140 1.738 10 30 ADEERN CC(C)(C)O[C@]1(C=O)CCSC1 259620044 573783908 /nfs/dbraw/zinc/78/39/08/573783908.db2.gz FCLGNOQKAOHXOF-VIFPVBQESA-N 0 0 188.292 1.876 10 30 ADEERN CCO[C@]1(O)CCCC/C1=N/O 100241769 573783911 /nfs/dbraw/zinc/78/39/11/573783911.db2.gz NXGUXPAYTOXDLJ-XZZQCUQZSA-N 0 0 173.212 1.116 10 30 ADEERN CC(C)(CO)/N=C/c1cccs1 238109361 573783920 /nfs/dbraw/zinc/78/39/20/573783920.db2.gz FYSGUSOUUNXNCG-UXBLZVDNSA-N 0 0 183.276 1.938 10 30 ADEERN C[C@H](C#N)c1noc2c1OCC2 259570314 573784464 /nfs/dbraw/zinc/78/44/64/573784464.db2.gz DDGRUEVJOMAOGK-RXMQYKEDSA-N 0 0 164.164 1.237 10 30 ADEERN CC(C)=C1NC(C)=C(C)C1=O 100264659 573784474 /nfs/dbraw/zinc/78/44/74/573784474.db2.gz NKPIBWOCDJXTDC-UHFFFAOYSA-N 0 0 151.209 1.747 10 30 ADEERN Cc1cc(-n2cccn2)c(C#N)c(C)n1 157465221 573784495 /nfs/dbraw/zinc/78/44/95/573784495.db2.gz TWTULUOWYAXVQS-UHFFFAOYSA-N 0 0 198.229 1.756 10 30 ADEERN CC1CC(=CN(C)C)C(=O)C1=O 100232950 573783929 /nfs/dbraw/zinc/78/39/29/573783929.db2.gz LKYKPNVNESMQCY-ALCCZGGFSA-N 0 0 167.208 1.237 10 30 ADEERN C#C[C@@H](O)C(C)=C(C)C 238112932 573783952 /nfs/dbraw/zinc/78/39/52/573783952.db2.gz OASYSVXBDBSRCW-MRVPVSSYSA-N 0 0 124.183 1.337 10 30 ADEERN CC(C)C1=C[C@H](O)[C@H](C)CC1=O 238111557 573783958 /nfs/dbraw/zinc/78/39/58/573783958.db2.gz KQOMIFMCYIYIGJ-APPZFPTMSA-N 0 0 168.236 1.539 10 30 ADEERN C=CCN(C)C(=O)c1nc(C)ns1 308437335 573784009 /nfs/dbraw/zinc/78/40/09/573784009.db2.gz XEVXLDIDOXZDSE-UHFFFAOYSA-N 0 0 197.263 1.105 10 30 ADEERN Cc1cnn(CCNC(C)(C)C#N)c1 308740065 573784023 /nfs/dbraw/zinc/78/40/23/573784023.db2.gz OCAPZMPYCKOUQX-UHFFFAOYSA-N 0 0 192.266 1.083 10 30 ADEERN CC1(C)[C@@H](/C=N\O)C1(F)F 100239333 573784045 /nfs/dbraw/zinc/78/40/45/573784045.db2.gz AHBXASJJTPKBKS-VCNFZWTGSA-N 0 0 149.140 1.738 10 30 ADEERN CC(C)Cc1c[nH]c(C#N)n1 259187150 573784065 /nfs/dbraw/zinc/78/40/65/573784065.db2.gz WPQFAFZDERMJOI-UHFFFAOYSA-N 0 0 149.197 1.480 10 30 ADEERN CC[C@H](C#N)N[C@H](C)c1cc(C)on1 308740099 573784067 /nfs/dbraw/zinc/78/40/67/573784067.db2.gz OCHWLXRWNISHBU-RKDXNWHRSA-N 0 0 193.250 1.936 10 30 ADEERN N#CCC[S@@](=O)c1cccc(F)c1 87114059 573784093 /nfs/dbraw/zinc/78/40/93/573784093.db2.gz PSZOVGMPZXVENY-ZDUSSCGKSA-N 0 0 197.234 1.847 10 30 ADEERN CCO[C@@]1(O)CCCC/C1=N/O 100241774 573784138 /nfs/dbraw/zinc/78/41/38/573784138.db2.gz NXGUXPAYTOXDLJ-FZGDARCMSA-N 0 0 173.212 1.116 10 30 ADEERN C#C[C@H](C)OC(=O)CO[C@@H](C)CC 308437394 573784139 /nfs/dbraw/zinc/78/41/39/573784139.db2.gz XHVBYCLQNCXRPN-IUCAKERBSA-N 0 0 184.235 1.366 10 30 ADEERN C=C(CS)SCC(C)=O 238111483 573784185 /nfs/dbraw/zinc/78/41/85/573784185.db2.gz XNBAHQIGKYGQJZ-UHFFFAOYSA-N 0 0 162.279 1.752 10 30 ADEERN CC(N)=CC(=O)CC(C)C 100233840 573784215 /nfs/dbraw/zinc/78/42/15/573784215.db2.gz HUTKQWXEXNKQEU-FNORWQNLSA-N 0 0 141.214 1.464 10 30 ADEERN C=C[C@H](CC)OC(=O)c1cn[nH]c1 308431671 573784271 /nfs/dbraw/zinc/78/42/71/573784271.db2.gz UIDLMBCTGMNYRA-MRVPVSSYSA-N 0 0 180.207 1.531 10 30 ADEERN C#C[C@@H](C)OC(=O)CO[C@@H](C)CC 308437393 573784289 /nfs/dbraw/zinc/78/42/89/573784289.db2.gz XHVBYCLQNCXRPN-DTWKUNHWSA-N 0 0 184.235 1.366 10 30 ADEERN OC[C@H](CS)C1CCC1 258425841 573784308 /nfs/dbraw/zinc/78/43/08/573784308.db2.gz WIUJWZFMMCDNHY-SSDOTTSWSA-N 0 0 146.255 1.325 10 30 ADEERN C#C[C@H](C)OC(=O)CO[C@H](C)CC 308437392 573784322 /nfs/dbraw/zinc/78/43/22/573784322.db2.gz XHVBYCLQNCXRPN-BDAKNGLRSA-N 0 0 184.235 1.366 10 30 ADEERN C=C[C@@H]1C[C@H]2C=C[C@@H]1C2=O 238110507 573784359 /nfs/dbraw/zinc/78/43/59/573784359.db2.gz BQWZPJGAHDAZRB-PRJMDXOYSA-N 0 0 134.178 1.564 10 30 ADEERN C[C@]1(C=O)CC[C@@](C)(O)C1 238502788 573784390 /nfs/dbraw/zinc/78/43/90/573784390.db2.gz XZXUHEMVUCZFFT-JGVFFNPUSA-N 0 0 142.198 1.127 10 30 ADEERN CC(C)(C)O[C@@]1(C=O)CCSC1 259620034 573784437 /nfs/dbraw/zinc/78/44/37/573784437.db2.gz FCLGNOQKAOHXOF-SECBINFHSA-N 0 0 188.292 1.876 10 30 ADEERN C[C@@](O)(C=O)CCc1ccccc1O 257877263 573784443 /nfs/dbraw/zinc/78/44/43/573784443.db2.gz UVRXNUBQVUEVGM-NSHDSACASA-N 0 0 194.230 1.275 10 30 ADEERN CC(C)(CO)/N=C/c1ccncc1 238109403 573783851 /nfs/dbraw/zinc/78/38/51/573783851.db2.gz KNEOFIGANKAKND-KPKJPENVSA-N 0 0 178.235 1.271 10 30 ADEERN CC(=O)C=C(N)Cc1ccccc1 238113527 573787097 /nfs/dbraw/zinc/78/70/97/573787097.db2.gz SQDRYECNRNXUGR-YRNVUSSQSA-N 0 0 175.231 1.661 10 30 ADEERN CC(=O)C=C(N)c1cccc(N)c1 238113674 573787104 /nfs/dbraw/zinc/78/71/04/573787104.db2.gz KQLVHFCNOSDJQZ-BJMVGYQFSA-N 0 0 176.219 1.157 10 30 ADEERN CC(C)(C)OC[C@H]1C[C@H]1C=O 238114071 573787186 /nfs/dbraw/zinc/78/71/86/573787186.db2.gz YITRHZIXOXWLFB-JGVFFNPUSA-N 0 0 156.225 1.637 10 30 ADEERN CC1=C(C)C(C)(C)[C@@H](O)C1=O 100274977 573787216 /nfs/dbraw/zinc/78/72/16/573787216.db2.gz FOVOUWVACGYPNB-QMMMGPOBSA-N 0 0 154.209 1.293 10 30 ADEERN CCCCNN=CC1(OC)CCC1 308434276 573787221 /nfs/dbraw/zinc/78/72/21/573787221.db2.gz VGHBBKCGPCLGRI-UHFFFAOYSA-N 0 0 184.283 1.931 10 30 ADEERN O=C1C[C@H]2COCC2=C1Cl 238517556 573787223 /nfs/dbraw/zinc/78/72/23/573787223.db2.gz VKXMXKIIMIOPLU-BYPYZUCNSA-N 0 0 158.584 1.099 10 30 ADEERN CC[C@H](C#N)[C@H](C)F 257874151 573787229 /nfs/dbraw/zinc/78/72/29/573787229.db2.gz YTEBBCIDVSAFAU-NTSWFWBYSA-N 0 0 115.151 1.894 10 30 ADEERN FC(F)COCCOCCS 131097960 573787262 /nfs/dbraw/zinc/78/72/62/573787262.db2.gz QMIXHTBYPHIWDX-UHFFFAOYSA-N 0 0 186.223 1.215 10 30 ADEERN COc1cc(C)nc(CNCC#N)c1 308722055 573787295 /nfs/dbraw/zinc/78/72/95/573787295.db2.gz DPWNARWRKCOOCO-UHFFFAOYSA-N 0 0 191.234 1.012 10 30 ADEERN CC(C)C1=CC[C@H](C)[C@@H](O)C1=O 100267283 573787351 /nfs/dbraw/zinc/78/73/51/573787351.db2.gz IKGCHAQLASAYLU-IONNQARKSA-N 0 0 168.236 1.539 10 30 ADEERN N#C[C@@H]1CCCC[C@H]1n1cnnc1 259568472 573787376 /nfs/dbraw/zinc/78/73/76/573787376.db2.gz DBSBAXLRLLFXGL-DTWKUNHWSA-N 0 0 176.223 1.533 10 30 ADEERN CC(C)(C)/N=C/C1=CCC[C@H]1O 238113784 573787401 /nfs/dbraw/zinc/78/74/01/573787401.db2.gz QKGBFBLZIFGUKA-MXFUOJGSSA-N 0 0 167.252 1.937 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@@H]1CO[C@H](C)C1 715012043 573787447 /nfs/dbraw/zinc/78/74/47/573787447.db2.gz XBAZGSWWZZMHGS-VLEAKVRGSA-N 0 0 184.279 1.985 10 30 ADEERN N#CCC[S@](=O)c1cccc(F)c1 87114058 573787532 /nfs/dbraw/zinc/78/75/32/573787532.db2.gz PSZOVGMPZXVENY-CYBMUJFWSA-N 0 0 197.234 1.847 10 30 ADEERN N#C[C@H]1CCCC[C@H]1n1cnnc1 259568478 573787558 /nfs/dbraw/zinc/78/75/58/573787558.db2.gz DBSBAXLRLLFXGL-RKDXNWHRSA-N 0 0 176.223 1.533 10 30 ADEERN N#C[C@@H](N)Cc1ccc2c(c1)CCC2 259188098 573787627 /nfs/dbraw/zinc/78/76/27/573787627.db2.gz XRKPYNRFOVRRLB-LBPRGKRZSA-N 0 0 186.258 1.569 10 30 ADEERN C[C@H]1O[C@@H]1NC(=O)c1ccccc1 238504665 573787687 /nfs/dbraw/zinc/78/76/87/573787687.db2.gz JRWYOTBCJQNMAN-XCBNKYQSSA-N 0 0 177.203 1.161 10 30 ADEERN C[C@@]12C=C[C@@](C#N)(C1)C(=O)CC2 238504656 573787713 /nfs/dbraw/zinc/78/77/13/573787713.db2.gz DYMCDZWQTXPWOR-ZJUUUORDSA-N 0 0 161.204 1.825 10 30 ADEERN CC(O)=CC(O)C(=O)c1ccccc1 238113980 573787764 /nfs/dbraw/zinc/78/77/64/573787764.db2.gz ARRQBWQWCNLBHG-PFEDMVJOSA-N 0 0 192.214 1.751 10 30 ADEERN CN(CC1(C#N)CC1)c1cccnc1 258943551 573787820 /nfs/dbraw/zinc/78/78/20/573787820.db2.gz QAJXPTXWYJFCPU-UHFFFAOYSA-N 0 0 187.246 1.822 10 30 ADEERN CC(=O)/C=C/C1=CC[C@@H]2CC(=O)[C@@H]12 238114324 573787837 /nfs/dbraw/zinc/78/78/37/573787837.db2.gz ZTQHCSIAMPYFEY-GZWSGWKISA-N 0 0 176.215 1.667 10 30 ADEERN C=CC[N@H+]1C[C@H](CC(=O)[O-])CC1(C)C 259569393 573794150 /nfs/dbraw/zinc/79/41/50/573794150.db2.gz YOSBNDRNHDDAGH-SECBINFHSA-N 0 0 197.278 1.748 10 30 ADEERN C=C[C@@H](C)OC(=O)CO[C@@H](C)CC 308440270 573794208 /nfs/dbraw/zinc/79/42/08/573794208.db2.gz YSRNMIVHGNERPJ-DTWKUNHWSA-N 0 0 186.251 1.919 10 30 ADEERN C=C[C@H](C=O)[C@H]1CCC(=O)C1 238119375 573794209 /nfs/dbraw/zinc/79/42/09/573794209.db2.gz WWXUTYHVSGNJHF-SFYZADRCSA-N 0 0 152.193 1.357 10 30 ADEERN C=C[C@H](O)/C=C\CCC 78203230 573794229 /nfs/dbraw/zinc/79/42/29/573794229.db2.gz JKMHYJRORPXHGQ-UAPHAKCISA-N 0 0 126.199 1.890 10 30 ADEERN COc1ccc(CC=CN=N)cc1 308442585 573794255 /nfs/dbraw/zinc/79/42/55/573794255.db2.gz ZMYDETLTLWGLOW-SYFVKHAHSA-N 0 0 176.219 1.653 10 30 ADEERN C=C[C@@H](O)/C=C\CCC 78203227 573794279 /nfs/dbraw/zinc/79/42/79/573794279.db2.gz JKMHYJRORPXHGQ-NFXKFNAJSA-N 0 0 126.199 1.890 10 30 ADEERN C[C@@H]1CCc2ncn(CC#N)c2C1 259570472 573794315 /nfs/dbraw/zinc/79/43/15/573794315.db2.gz DFQRLHAZXZDMTP-MRVPVSSYSA-N 0 0 175.235 1.531 10 30 ADEERN CC/C(=C\CS)C(=O)OC 84210877 573794338 /nfs/dbraw/zinc/79/43/38/573794338.db2.gz ISYDSVFHVPWPST-GQCTYLIASA-N 0 0 160.238 1.426 10 30 ADEERN CC(C)C1(CCC=O)OCCO1 238103295 573794404 /nfs/dbraw/zinc/79/44/04/573794404.db2.gz QZPSGUKRSOWJRG-UHFFFAOYSA-N 0 0 172.224 1.365 10 30 ADEERN C=C(C)C[C@H]1CCCC(=O)[C@H]1CO 238103653 573794428 /nfs/dbraw/zinc/79/44/28/573794428.db2.gz HRCFFCZIRCDTJW-ZJUUUORDSA-N 0 0 182.263 1.930 10 30 ADEERN C=C[C@H]1C=CCC12C(=O)CCC2=O 238120206 573794435 /nfs/dbraw/zinc/79/44/35/573794435.db2.gz VEJOZEKJDOUVEP-QMMMGPOBSA-N 0 0 176.215 1.667 10 30 ADEERN C=C1C(=O)NC[C@H]1c1ccc(C)cc1 238521362 573794436 /nfs/dbraw/zinc/79/44/36/573794436.db2.gz KRVIXXHUMJCNST-LLVKDONJSA-N 0 0 187.242 1.765 10 30 ADEERN N#Cc1cccc2oc(F)nc12 306720152 573794442 /nfs/dbraw/zinc/79/44/42/573794442.db2.gz MLPWERJZUPSPHR-UHFFFAOYSA-N 0 0 162.123 1.839 10 30 ADEERN Cc1cc2c(cc1CC=O)OCCO2 257878288 573794445 /nfs/dbraw/zinc/79/44/45/573794445.db2.gz UZGXABBQJPGKJI-UHFFFAOYSA-N 0 0 192.214 1.508 10 30 ADEERN C=CC[C@](CC)(CO)[C@@H](C)O 78202814 573794458 /nfs/dbraw/zinc/79/44/58/573794458.db2.gz YFEIEWLHNDHHJU-RKDXNWHRSA-N 0 0 158.241 1.332 10 30 ADEERN OCCCC=NOCc1ccccc1 308441322 573794604 /nfs/dbraw/zinc/79/46/04/573794604.db2.gz FNJZLKIEHYTJHX-UHFFFAOYSA-N 0 0 193.246 1.962 10 30 ADEERN Cc1cc([C@H](N)CC#N)co1 238520841 573794614 /nfs/dbraw/zinc/79/46/14/573794614.db2.gz JTUMBWWFWNTISY-MRVPVSSYSA-N 0 0 150.181 1.502 10 30 ADEERN CC(=O)C[C@@H]1C[C@@H](C=O)C1(C)C 238119584 573794629 /nfs/dbraw/zinc/79/46/29/573794629.db2.gz OASRTMPCLWHRKR-BDAKNGLRSA-N 0 0 168.236 1.827 10 30 ADEERN C=C(C)[C@@H]1CC1(C(C)=O)C(C)=O 238119511 573794646 /nfs/dbraw/zinc/79/46/46/573794646.db2.gz TUCCFIHSBFDMEA-VIFPVBQESA-N 0 0 166.220 1.747 10 30 ADEERN C=C(C)C[C@H]1[C@H](C(N)=O)C1(C)C 238104367 573794651 /nfs/dbraw/zinc/79/46/51/573794651.db2.gz ZQWJFXLLYDPARI-JGVFFNPUSA-N 0 0 167.252 1.710 10 30 ADEERN COc1ccc(C)cc1C(=O)[C@H]1CO1 259191009 573794664 /nfs/dbraw/zinc/79/46/64/573794664.db2.gz MPUOVZGLRRBBIW-SNVBAGLBSA-N 0 0 192.214 1.585 10 30 ADEERN C=CC[C@@H](CC)NC(=O)C1COC1 308441537 573794681 /nfs/dbraw/zinc/79/46/81/573794681.db2.gz ZCGMYBMOWWEXEC-SECBINFHSA-N 0 0 183.251 1.104 10 30 ADEERN Cc1cc(C2CCC2)nc(C#N)n1 259191248 573794683 /nfs/dbraw/zinc/79/46/83/573794683.db2.gz VROKNUSWYFKVGA-UHFFFAOYSA-N 0 0 173.219 1.924 10 30 ADEERN Cc1cccc(CO)c1[C@@H](N)CC#N 238520284 573794746 /nfs/dbraw/zinc/79/47/46/573794746.db2.gz PUFZONDNADDKPZ-JTQLQIEISA-N 0 0 190.246 1.401 10 30 ADEERN C=C[C@@]1(C(C)=O)CCCC[C@H]1O 238102339 573794796 /nfs/dbraw/zinc/79/47/96/573794796.db2.gz WMORTUOIMFRVTC-ZJUUUORDSA-N 0 0 168.236 1.683 10 30 ADEERN N#CC1(C(=O)c2ccc[nH]2)CC1 259190441 573794822 /nfs/dbraw/zinc/79/48/22/573794822.db2.gz NVKMMIYJKISGEL-UHFFFAOYSA-N 0 0 160.176 1.501 10 30 ADEERN C=C(C)C[C@H]1C[C@@H]1O 238103877 573794870 /nfs/dbraw/zinc/79/48/70/573794870.db2.gz KZAMZVZUKGVGSS-BQBZGAKWSA-N 0 0 112.172 1.333 10 30 ADEERN N#Cc1ccc(NN)c(C(F)F)c1 306711982 573794890 /nfs/dbraw/zinc/79/48/90/573794890.db2.gz YLCQAPIVPOLZOB-UHFFFAOYSA-N 0 0 183.161 1.781 10 30 ADEERN N#Cc1cc(Cl)cc(=S)[nH]1 306712589 573794919 /nfs/dbraw/zinc/79/49/19/573794919.db2.gz ZJJMHXOZCSKPCM-UHFFFAOYSA-N 0 0 170.624 1.895 10 30 ADEERN CC(C)C1(CC=O)C(=O)CCCC1=O 238103250 573794961 /nfs/dbraw/zinc/79/49/61/573794961.db2.gz NSGATKVJSGOQKX-UHFFFAOYSA-N 0 0 196.246 1.540 10 30 ADEERN CCC(C=O)=C([O-])C(F)(F)F 100294364 573794965 /nfs/dbraw/zinc/79/49/65/573794965.db2.gz QCMXZYDZGHIEEN-SCSAIBSYSA-N 0 0 168.114 1.343 10 30 ADEERN C=C[C@H](O)[C@@H](O)/C=C\c1ccccc1 308440717 573795006 /nfs/dbraw/zinc/79/50/06/573795006.db2.gz DSYZWPQJBRHDET-RTVKQWPZSA-N 0 0 190.242 1.608 10 30 ADEERN N#CC1([C@H](N)c2ccncc2)CC1 259191038 573795057 /nfs/dbraw/zinc/79/50/57/573795057.db2.gz DCBQRKNYENLSQD-SECBINFHSA-N 0 0 173.219 1.385 10 30 ADEERN Cc1cc([C@H](N)CC#N)c[nH]1 238520505 573795062 /nfs/dbraw/zinc/79/50/62/573795062.db2.gz QZLPYGYWQMIACE-MRVPVSSYSA-N 0 0 149.197 1.237 10 30 ADEERN C=CCc1cc(N)ccc1OCC#N 84193310 573795125 /nfs/dbraw/zinc/79/51/25/573795125.db2.gz KRSZTKLZCFFRIX-UHFFFAOYSA-N 0 0 188.230 1.900 10 30 ADEERN C#C[C@H](O)[C@H](/C=C\COCC=C)CC 308441261 573795155 /nfs/dbraw/zinc/79/51/55/573795155.db2.gz FAJWSZJLXNCYBF-XPOJSHTGSA-N 0 0 194.274 1.766 10 30 ADEERN C=C(C)C[C@H]1OC(=O)C[C@@H]1C=O 238104042 573795170 /nfs/dbraw/zinc/79/51/70/573795170.db2.gz MOHJXIPURQMFJO-HTQZYQBOSA-N 0 0 168.192 1.083 10 30 ADEERN Cc1cc(-n2cncn2)c(C#N)c(C)n1 157465380 573795214 /nfs/dbraw/zinc/79/52/14/573795214.db2.gz QCQIAHZUOAQIQA-UHFFFAOYSA-N 0 0 199.217 1.151 10 30 ADEERN C[C@H]1CCc2ncn(CC#N)c2C1 259570474 573795222 /nfs/dbraw/zinc/79/52/22/573795222.db2.gz DFQRLHAZXZDMTP-QMMMGPOBSA-N 0 0 175.235 1.531 10 30 ADEERN CC1(C)O[C@H]1c1ccc[nH]1 259191391 573795383 /nfs/dbraw/zinc/79/53/83/573795383.db2.gz HSQXQWYRPCNRQT-ZETCQYMHSA-N 0 0 137.182 1.865 10 30 ADEERN CCC(C=O)=C([O-])C(F)(F)F 100294362 573795397 /nfs/dbraw/zinc/79/53/97/573795397.db2.gz QCMXZYDZGHIEEN-BYPYZUCNSA-N 0 0 168.114 1.343 10 30 ADEERN Cc1cc(-c2ccncc2)nc(C#N)n1 259188781 573795417 /nfs/dbraw/zinc/79/54/17/573795417.db2.gz VNHMFKIEHCIYSN-UHFFFAOYSA-N 0 0 196.213 1.719 10 30 ADEERN C=CCO[C@@H](C=C)[C@@H](O)C=C 393590861 573795426 /nfs/dbraw/zinc/79/54/26/573795426.db2.gz YERYUAPROHPGDZ-IUCAKERBSA-N 0 0 154.209 1.291 10 30 ADEERN C=C[C@@H](O)CNc1ccc(C)cc1 238521357 573795446 /nfs/dbraw/zinc/79/54/46/573795446.db2.gz XVHFZYLAFBHIEO-LLVKDONJSA-N 0 0 177.247 1.954 10 30 ADEERN CC(C)(CNCC#N)c1ccccn1 258948995 573795570 /nfs/dbraw/zinc/79/55/70/573795570.db2.gz WTXZIZULKBNSQC-UHFFFAOYSA-N 0 0 189.262 1.472 10 30 ADEERN CN[C@@H](C#N)c1cn(C)c2ccccc12 259190859 573795582 /nfs/dbraw/zinc/79/55/82/573795582.db2.gz FAURDILPZKSBLE-NSHDSACASA-N 0 0 199.257 1.962 10 30 ADEERN C=C(C)C[C@H]1CCCC(=O)N1 238103595 573795605 /nfs/dbraw/zinc/79/56/05/573795605.db2.gz IMDPVJRFCPRFIY-MRVPVSSYSA-N 0 0 153.225 1.621 10 30 ADEERN C=CC[C@@](CC)(CO)[C@@H](C)O 78202816 573795617 /nfs/dbraw/zinc/79/56/17/573795617.db2.gz YFEIEWLHNDHHJU-BDAKNGLRSA-N 0 0 158.241 1.332 10 30 ADEERN C=CC[C@H](CC)NC(=O)C1COC1 308441538 573795623 /nfs/dbraw/zinc/79/56/23/573795623.db2.gz ZCGMYBMOWWEXEC-VIFPVBQESA-N 0 0 183.251 1.104 10 30 ADEERN CO[C@]1(C=O)CCc2c(C)cccc21 257878303 573795630 /nfs/dbraw/zinc/79/56/30/573795630.db2.gz UZMCSTFMTRTKTL-LBPRGKRZSA-N 0 0 190.242 1.982 10 30 ADEERN C=C(C)[C@@H]1CC/C(=N\NC(N)=S)C1 238119469 573795730 /nfs/dbraw/zinc/79/57/30/573795730.db2.gz LADUNVJDDPQBPM-UEDIXRFOSA-N 0 0 197.307 1.552 10 30 ADEERN Cc1c(C#N)ccc2c(=O)cc[nH]c12 238520229 573795750 /nfs/dbraw/zinc/79/57/50/573795750.db2.gz QNJVHIDVOZSTQO-UHFFFAOYSA-N 0 0 184.198 1.708 10 30 ADEERN Cc1ccc(NCC#CCO)c(C)c1 238520250 573795771 /nfs/dbraw/zinc/79/57/71/573795771.db2.gz PQAQSWJMXDZPDD-UHFFFAOYSA-N 0 0 189.258 1.711 10 30 ADEERN COC(=O)c1cc(C#N)cc(=S)[nH]1 306712995 573795778 /nfs/dbraw/zinc/79/57/78/573795778.db2.gz ZOBVDGOUGZRUAJ-UHFFFAOYSA-N 0 0 194.215 1.029 10 30 ADEERN CC(C)=C1CC=CC1=O 238119942 573795789 /nfs/dbraw/zinc/79/57/89/573795789.db2.gz RQPPMHNVOBTWCY-UHFFFAOYSA-N 0 0 122.167 1.852 10 30 ADEERN CCC[C@@H](C)COCC/C(N)=N/O 233272124 573795791 /nfs/dbraw/zinc/79/57/91/573795791.db2.gz LIYAWCSFEJSPAL-MRVPVSSYSA-N 0 0 188.271 1.576 10 30 ADEERN CC(=O)CC[C@@]1(C#N)CCCC1=O 238103775 573795840 /nfs/dbraw/zinc/79/58/40/573795840.db2.gz IITPWTHPHLBPND-SNVBAGLBSA-N 0 0 179.219 1.619 10 30 ADEERN CC[C@@H](C#N)NCCc1nccs1 308441946 573795841 /nfs/dbraw/zinc/79/58/41/573795841.db2.gz ZDKFBHOMTUZFAJ-QMMMGPOBSA-N 0 0 195.291 1.577 10 30 ADEERN CC(C)=C1CC(C)=C(C(N)=O)C1=O 238119381 573795848 /nfs/dbraw/zinc/79/58/48/573795848.db2.gz ANCVTQOXXFNTLC-UHFFFAOYSA-N 0 0 179.219 1.097 10 30 ADEERN C=CC[C@H]1O[C@@H](CCCO)CC1=O 215386553 573795854 /nfs/dbraw/zinc/79/58/54/573795854.db2.gz XNRTURGWKSEZLQ-WCBMZHEXSA-N 0 0 184.235 1.062 10 30 ADEERN Cc1cccc(CO)c1[C@H](N)CC#N 238520915 573795856 /nfs/dbraw/zinc/79/58/56/573795856.db2.gz PUFZONDNADDKPZ-SNVBAGLBSA-N 0 0 190.246 1.401 10 30 ADEERN C=C(C)C[C@H](O)[C@@]1(C)CO1 238102429 573795882 /nfs/dbraw/zinc/79/58/82/573795882.db2.gz MLEFYGANGDSAKD-JGVFFNPUSA-N 0 0 142.198 1.102 10 30 ADEERN CC(C)(C)C(=O)/C(Cl)=N\N 100294332 573795892 /nfs/dbraw/zinc/79/58/92/573795892.db2.gz HDBHMTVXXVCIHX-WEVVVXLNSA-N 0 0 162.620 1.113 10 30 ADEERN C=CC[C@](CC)(CO)[C@H](C)O 78202818 573796046 /nfs/dbraw/zinc/79/60/46/573796046.db2.gz YFEIEWLHNDHHJU-DTWKUNHWSA-N 0 0 158.241 1.332 10 30 ADEERN Cn1cncc1CC#C[Si](C)(C)C 238530776 573796074 /nfs/dbraw/zinc/79/60/74/573796074.db2.gz OLQCKJTWBRUCHH-UHFFFAOYSA-N 0 0 192.338 1.843 10 30 ADEERN CC1CCN(CC(=O)CC#N)CC1 259191336 573796115 /nfs/dbraw/zinc/79/61/15/573796115.db2.gz JKLGVYWSCBCCFA-UHFFFAOYSA-N 0 0 180.251 1.201 10 30 ADEERN C[Si](C)(C)C1=COCC1=O 238520945 573796150 /nfs/dbraw/zinc/79/61/50/573796150.db2.gz VPWXOPMVCRUJJC-UHFFFAOYSA-N 0 0 156.257 1.347 10 30 ADEERN C=CC[C@H]1O[C@H](CCCO)CC1=O 215386611 573796158 /nfs/dbraw/zinc/79/61/58/573796158.db2.gz XNRTURGWKSEZLQ-PSASIEDQSA-N 0 0 184.235 1.062 10 30 ADEERN C=CC[C@@H]([NH3+])C(C)(C)C(=O)[O-] 238104639 573796198 /nfs/dbraw/zinc/79/61/98/573796198.db2.gz UMNGMELVCIHXIU-ZCFIWIBFSA-N 0 0 157.213 1.001 10 30 ADEERN Cc1c(N)cc(C(F)F)nc1C#N 238516624 573804499 /nfs/dbraw/zinc/80/44/99/573804499.db2.gz VAGDDXXNHJIGDM-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN Cn1nc(CC=O)c2ccccc21 84242997 573804513 /nfs/dbraw/zinc/80/45/13/573804513.db2.gz TWMAGGTWZVTOLP-UHFFFAOYSA-N 0 0 174.203 1.315 10 30 ADEERN CCCN(CC#N)C[C@H]1CCSC1 308439738 573803890 /nfs/dbraw/zinc/80/38/90/573803890.db2.gz YMDDMVUFXZYEHS-SNVBAGLBSA-N 0 0 198.335 1.975 10 30 ADEERN C=CCN(CCC)C(=O)[C@@](C)([NH3+])CC 131259741 573803917 /nfs/dbraw/zinc/80/39/17/573803917.db2.gz WFHHDIGNBQDLTD-NSHDSACASA-N 0 0 198.310 1.538 10 30 ADEERN C=CC[C@@]1(C=O)C[C@@H]1C 238516066 573803956 /nfs/dbraw/zinc/80/39/56/573803956.db2.gz GYMLYKCOZXULNK-YUMQZZPRSA-N 0 0 124.183 1.788 10 30 ADEERN N#CC1(c2cnc3ncnn3c2)CCC1 214968204 573803957 /nfs/dbraw/zinc/80/39/57/573803957.db2.gz QWDQHZKPXYLQPZ-UHFFFAOYSA-N 0 0 199.217 1.070 10 30 ADEERN Cc1cccc2[nH]c(=O)c(C#N)c-2c1 238528036 573804012 /nfs/dbraw/zinc/80/40/12/573804012.db2.gz MBAIZNSQEAQNSJ-UHFFFAOYSA-N 0 0 184.198 1.660 10 30 ADEERN C[C@@H]1C(=O)[C@]2(C#N)CCC[C@@H]12 238516402 573804060 /nfs/dbraw/zinc/80/40/60/573804060.db2.gz GTTGUBGGHQWUQM-ZKWXMUAHSA-N 0 0 149.193 1.515 10 30 ADEERN CC(=O)Cc1cc(C)c(O)c(C#N)c1 258133743 573804070 /nfs/dbraw/zinc/80/40/70/573804070.db2.gz RTFVWJJTTCPNCQ-UHFFFAOYSA-N 0 0 189.214 1.704 10 30 ADEERN Cc1ccc(O)c(CCC=O)c1F 258133633 573804079 /nfs/dbraw/zinc/80/40/79/573804079.db2.gz RPZLPXYDYZAAEK-UHFFFAOYSA-N 0 0 182.194 1.971 10 30 ADEERN C[C@@H](C#N)c1nnn(-c2ccccc2)n1 214968529 573804126 /nfs/dbraw/zinc/80/41/26/573804126.db2.gz YYMUQWIBAZJSSH-QMMMGPOBSA-N 0 0 199.217 1.289 10 30 ADEERN C[C@H](S)C(=O)OC[C@@H]1CCCO1 206172112 573804131 /nfs/dbraw/zinc/80/41/31/573804131.db2.gz GPTNPEYKJNADPL-BQBZGAKWSA-N 0 0 190.264 1.027 10 30 ADEERN C[C@H](C#N)c1ccc(-c2nn[nH]n2)cc1 214968457 573804144 /nfs/dbraw/zinc/80/41/44/573804144.db2.gz QMGFHKHCNBHICM-SSDOTTSWSA-N 0 0 199.217 1.494 10 30 ADEERN Cc1ccc2c(c1CCC=O)OCO2 258133651 573804148 /nfs/dbraw/zinc/80/41/48/573804148.db2.gz RQJYHFCHHHMFGW-UHFFFAOYSA-N 0 0 192.214 1.855 10 30 ADEERN N#CCc1ccccc1-n1cc[nH]c1=O 214966609 573804198 /nfs/dbraw/zinc/80/41/98/573804198.db2.gz YIBWSTXEQUOOBI-UHFFFAOYSA-N 0 0 199.213 1.232 10 30 ADEERN C[C@@H]1C[C@]1(C#N)c1ccc[nH]1 258956927 573804224 /nfs/dbraw/zinc/80/42/24/573804224.db2.gz FZSWXWJKZJBTED-VXNVDRBHSA-N 0 0 146.193 1.816 10 30 ADEERN C=C[C@H](CC)OC(=O)C[C@H](C)OC 308439018 573804301 /nfs/dbraw/zinc/80/43/01/573804301.db2.gz YBTJARWFVRIYKI-DTWKUNHWSA-N 0 0 186.251 1.919 10 30 ADEERN O=C1C=CC[C@@H]2[C@H]1C2(Cl)Cl 238515691 573804306 /nfs/dbraw/zinc/80/43/06/573804306.db2.gz VRCDLLKVSVBGJN-INEUFUBQSA-N 0 0 177.030 1.935 10 30 ADEERN C=C[C@H]1C[C@@H]2CCC(=O)C=C2O1 238127465 573804307 /nfs/dbraw/zinc/80/43/07/573804307.db2.gz BRXVETOUQUCJCK-CBAPKCEASA-N 0 0 164.204 1.824 10 30 ADEERN N#CCCc1ccc(-c2nn[nH]n2)cc1 214968653 573804312 /nfs/dbraw/zinc/80/43/12/573804312.db2.gz QMSZTKICHHRFPT-UHFFFAOYSA-N 0 0 199.217 1.323 10 30 ADEERN O=C1C=CC[C@H]2[C@@H]1C2(Cl)Cl 238516396 573804339 /nfs/dbraw/zinc/80/43/39/573804339.db2.gz VRCDLLKVSVBGJN-NJGYIYPDSA-N 0 0 177.030 1.935 10 30 ADEERN C=C[C@H]1CC=C[C@@H]1C=O 238120791 573804340 /nfs/dbraw/zinc/80/43/40/573804340.db2.gz QIEYWANCQLUFDE-JGVFFNPUSA-N 0 0 122.167 1.564 10 30 ADEERN C[C@@H](S)C(=O)OC[C@@H]1CCCO1 206172138 573804344 /nfs/dbraw/zinc/80/43/44/573804344.db2.gz GPTNPEYKJNADPL-RQJHMYQMSA-N 0 0 190.264 1.027 10 30 ADEERN N#Cc1cc(CCCO)cc(F)c1O 258131509 573804348 /nfs/dbraw/zinc/80/43/48/573804348.db2.gz ROSUIBWRDGUGHZ-UHFFFAOYSA-N 0 0 195.193 1.328 10 30 ADEERN C/C=C/CCNc1cc(C#N)ncn1 306181769 573804372 /nfs/dbraw/zinc/80/43/72/573804372.db2.gz ROQHYEOZCJJWSZ-NSCUHMNNSA-N 0 0 188.234 1.726 10 30 ADEERN C#CCCCS[C@H]1CCN(C)C1=O 308439054 573804398 /nfs/dbraw/zinc/80/43/98/573804398.db2.gz YEBVXLLYMQAPTG-VIFPVBQESA-N 0 0 197.303 1.364 10 30 ADEERN COC1CN(c2cccc(C#N)c2)C1 306185659 573804409 /nfs/dbraw/zinc/80/44/09/573804409.db2.gz IIPAFBKFGUNXMG-UHFFFAOYSA-N 0 0 188.230 1.393 10 30 ADEERN C=CCc1noc(CCCOC)n1 308443508 573804417 /nfs/dbraw/zinc/80/44/17/573804417.db2.gz ADTJEWNGLIAVKX-UHFFFAOYSA-N 0 0 182.223 1.377 10 30 ADEERN C=CCNc1ncc(C#N)s1 258958909 573804418 /nfs/dbraw/zinc/80/44/18/573804418.db2.gz MJSHHCKQMUHCMI-UHFFFAOYSA-N 0 0 165.221 1.613 10 30 ADEERN COc1cnc(C2CC2)cc1C#N 258515673 573804421 /nfs/dbraw/zinc/80/44/21/573804421.db2.gz DRDLXMWSWFEJQQ-UHFFFAOYSA-N 0 0 174.203 1.839 10 30 ADEERN C[C@H]1C[C@@H](C)N(C(=O)CCS)C1 235650281 573805211 /nfs/dbraw/zinc/80/52/11/573805211.db2.gz DHBRFZALRDFVGW-JGVFFNPUSA-N 0 0 187.308 1.563 10 30 ADEERN C#CCC[NH2+][C@@H](CC(C)C)C(=O)[O-] 43442812 573805215 /nfs/dbraw/zinc/80/52/15/573805215.db2.gz WXEZSQDCOLDNDA-VIFPVBQESA-N 0 0 183.251 1.099 10 30 ADEERN C#CCCN[C@H](CC(C)C)C(=O)OC 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C/C=C\[C@H](O)[C@@H](C#CCC)OCOC 308444493 573823874 /nfs/dbraw/zinc/82/38/74/573823874.db2.gz ADLWQIIJOUGVNS-OJTYSEKASA-N 0 0 198.262 1.326 10 30 ADEERN CC(C)(C)C(=O)SCC=O 238130282 573823250 /nfs/dbraw/zinc/82/32/50/573823250.db2.gz NWQVLZFSCFDOKY-UHFFFAOYSA-N 0 0 160.238 1.491 10 30 ADEERN COC(OC)[C@]1(C)CC[C@@H](CC#N)O1 686240371 573826055 /nfs/dbraw/zinc/82/60/55/573826055.db2.gz MYLCBMYWEGIKQJ-WPRPVWTQSA-N 0 0 199.250 1.457 10 30 ADEERN C#C[C@@H](C=C)NC(=O)OC(C)(C)C 238139881 573823292 /nfs/dbraw/zinc/82/32/92/573823292.db2.gz FLOGDJLYNWLOIN-QMMMGPOBSA-N 0 0 181.235 1.699 10 30 ADEERN C=C[C@]12CCC[C@@H]1CC2=O 238129947 573823345 /nfs/dbraw/zinc/82/33/45/573823345.db2.gz RCTPZJSRINVKFI-APPZFPTMSA-N 0 0 136.194 1.932 10 30 ADEERN C=C(C)C(=O)C(=O)C(C)C 238139738 573823424 /nfs/dbraw/zinc/82/34/24/573823424.db2.gz GQEOSJKIYYFHOR-ZETCQYMHSA-N 0 0 140.182 1.069 10 30 ADEERN N#Cc1ccnc2c(Cl)ncnc12 238526389 573823477 /nfs/dbraw/zinc/82/34/77/573823477.db2.gz IJWYASBSGHBZEO-UHFFFAOYSA-N 0 0 190.593 1.550 10 30 ADEERN C=C(C)[C@H](O)C1(C)CC1 238140072 573823555 /nfs/dbraw/zinc/82/35/55/573823555.db2.gz OWNWPAYVJMVXHF-ZETCQYMHSA-N 0 0 126.199 1.724 10 30 ADEERN Cc1cnc(C#N)c(OC(F)F)c1 306931710 573823559 /nfs/dbraw/zinc/82/35/59/573823559.db2.gz CYKAQPFJUFTDBR-UHFFFAOYSA-N 0 0 184.145 1.863 10 30 ADEERN C=CC[C@@H]1NC(=O)CC[C@@H]1CC 198597910 573823593 /nfs/dbraw/zinc/82/35/93/573823593.db2.gz JSPZBYDXJYPVGY-IUCAKERBSA-N 0 0 167.252 1.867 10 30 ADEERN N#Cc1sc2cnccc2c1N 259572279 573823675 /nfs/dbraw/zinc/82/36/75/573823675.db2.gz DIKLLZDWOSIVAO-UHFFFAOYSA-N 0 0 175.216 1.750 10 30 ADEERN C[C@@H](O)[C@@H](C)Nc1cnccc1C#N 306931278 573823691 /nfs/dbraw/zinc/82/36/91/573823691.db2.gz DMVCQPMIICEGER-HTQZYQBOSA-N 0 0 191.234 1.134 10 30 ADEERN C[C@H](O)[C@H](C)Nc1cnccc1C#N 306931282 573823756 /nfs/dbraw/zinc/82/37/56/573823756.db2.gz DMVCQPMIICEGER-YUMQZZPRSA-N 0 0 191.234 1.134 10 30 ADEERN CC1=NOC(=O)Nc2ccccc21 238525920 573823771 /nfs/dbraw/zinc/82/37/71/573823771.db2.gz UYNDBRJQELEGBA-UHFFFAOYSA-N 0 0 176.175 1.973 10 30 ADEERN C[C@@]12C=CC(=O)C[C@@H]1[C@@H](C=O)CC2 238525091 573823832 /nfs/dbraw/zinc/82/38/32/573823832.db2.gz YIZDNJPXPBZAJS-FBIMIBRVSA-N 0 0 178.231 1.747 10 30 ADEERN C[C@@]12C=CC(=O)[C@@H]1CC2 238526362 573823847 /nfs/dbraw/zinc/82/38/47/573823847.db2.gz GHGMOAIKVQJOCB-POYBYMJQSA-N 0 0 122.167 1.542 10 30 ADEERN CCCC(C)=NNC 381562390 573823232 /nfs/dbraw/zinc/82/32/32/573823232.db2.gz RXUXVCIPHMDFAM-UHFFFAOYSA-N 0 0 114.192 1.382 10 30 ADEERN Cc1nn([C@H](C)C#N)c2cc[nH]c12 259572186 573826093 /nfs/dbraw/zinc/82/60/93/573826093.db2.gz DGDYOZWYYTUOER-ZCFIWIBFSA-N 0 0 174.207 1.757 10 30 ADEERN Cc1nn([C@@H](C)C#N)c2cc[nH]c12 259572183 573826143 /nfs/dbraw/zinc/82/61/43/573826143.db2.gz DGDYOZWYYTUOER-LURJTMIESA-N 0 0 174.207 1.757 10 30 ADEERN C#CCCC1(O)CCC(=O)CC1 84323286 573826207 /nfs/dbraw/zinc/82/62/07/573826207.db2.gz XNSSAPPKPVBKCO-UHFFFAOYSA-N 0 0 166.220 1.274 10 30 ADEERN C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)C[C@@H]12 238129280 573826264 /nfs/dbraw/zinc/82/62/64/573826264.db2.gz QAWVYFPWCFFLIN-XKNYDFJKSA-N 0 0 152.237 1.970 10 30 ADEERN CCCCOCCN[C@@H](C)C#N 43515261 573826265 /nfs/dbraw/zinc/82/62/65/573826265.db2.gz TXAGPCNCJGRGTP-VIFPVBQESA-N 0 0 170.256 1.305 10 30 ADEERN SCc1nnc(Br)o1 84326444 573826282 /nfs/dbraw/zinc/82/62/82/573826282.db2.gz IMOZVPGMFDDIBG-UHFFFAOYSA-N 0 0 195.041 1.262 10 30 ADEERN C=C(C)[C@@H]1C[C@H](O)[C@@H](C(C)=O)C1 238129147 573826287 /nfs/dbraw/zinc/82/62/87/573826287.db2.gz PKPPLNVUIHXPEI-AEJSXWLSSA-N 0 0 168.236 1.539 10 30 ADEERN Cc1c(N)cnc(C(F)F)c1CC#N 238525832 573826302 /nfs/dbraw/zinc/82/63/02/573826302.db2.gz GDGMTRWTEHHCMS-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN Cc1c(N)cnc(C(F)F)c1C#N 238525717 573826429 /nfs/dbraw/zinc/82/64/29/573826429.db2.gz NPNFLDGBLQNGPL-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN C#CC(C)(C)C[C@H](O)C=C 238128992 573826432 /nfs/dbraw/zinc/82/64/32/573826432.db2.gz CWUIIUBNFZFMEN-MRVPVSSYSA-N 0 0 138.210 1.583 10 30 ADEERN C[C@@]12C=C[C@@H](CC1)C(C=O)=C2O 238525000 573826454 /nfs/dbraw/zinc/82/64/54/573826454.db2.gz KMZWVJYQUMBGJE-QXFUBDJGSA-N 0 0 164.204 1.357 10 30 ADEERN COC(OC)[C@@]1(C)CC[C@@H](CC#N)O1 686240370 573826500 /nfs/dbraw/zinc/82/65/00/573826500.db2.gz MYLCBMYWEGIKQJ-WCBMZHEXSA-N 0 0 199.250 1.457 10 30 ADEERN Cc1ccc([C@@H]2O[C@H]2C=O)cc1C 238525203 573826577 /nfs/dbraw/zinc/82/65/77/573826577.db2.gz ZRMHFNDHZWWJNS-QWRGUYRKSA-N 0 0 176.215 1.942 10 30 ADEERN CC(C)=C1C(=O)C(C)=C2COC[C@@H]21 238130035 573826596 /nfs/dbraw/zinc/82/65/96/573826596.db2.gz TXFZWJLAGXFSNY-VIFPVBQESA-N 0 0 178.231 1.868 10 30 ADEERN C[C@H](C#N)NCC[C@H]1CCCO1 43515206 573826598 /nfs/dbraw/zinc/82/65/98/573826598.db2.gz WAPUABAQAWEGCX-RKDXNWHRSA-N 0 0 168.240 1.057 10 30 ADEERN Cc1cnn(CCN(C)[C@H](C)C#N)c1 308445894 573826600 /nfs/dbraw/zinc/82/66/00/573826600.db2.gz AJLHJWNVWRZMCK-SNVBAGLBSA-N 0 0 192.266 1.035 10 30 ADEERN N#Cc1nccc2c(Cl)ncnc12 238526457 573826602 /nfs/dbraw/zinc/82/66/02/573826602.db2.gz NDUWIHCUPVZDNP-UHFFFAOYSA-N 0 0 190.593 1.550 10 30 ADEERN CC[C@@H](C)[C@@H](C)N[C@@H](C)C#N 43511837 573826633 /nfs/dbraw/zinc/82/66/33/573826633.db2.gz OGXQVKALTJWLME-HRDYMLBCSA-N 0 0 154.257 1.923 10 30 ADEERN O=C[C@H]1CCc2ncnc(Cl)c2C1 238526000 573826676 /nfs/dbraw/zinc/82/66/76/573826676.db2.gz JUHIYNQCGAEEQU-LURJTMIESA-N 0 0 196.637 1.434 10 30 ADEERN C=C[C@]12OCC[C@H]1C[C@@H]2C=O 238130408 573826679 /nfs/dbraw/zinc/82/66/79/573826679.db2.gz GSHILGJUTAGOAC-YIZRAAEISA-N 0 0 152.193 1.167 10 30 ADEERN C/C(CC(C)C)=N\OC(N)=O 238129796 573826696 /nfs/dbraw/zinc/82/66/96/573826696.db2.gz DPEDBUJNKGYQFU-RMKNXTFCSA-N 0 0 158.201 1.504 10 30 ADEERN Cn1cnc(C#N)c1N=[N+]=[N-] 238524648 573826724 /nfs/dbraw/zinc/82/67/24/573826724.db2.gz GEGLYTWVAFRNIJ-UHFFFAOYSA-N 0 0 148.129 1.234 10 30 ADEERN CC(=O)C[C@H]1CC[C@@H](C=O)C1 238130116 573826762 /nfs/dbraw/zinc/82/67/62/573826762.db2.gz OHSGPFNZSCSUBS-RKDXNWHRSA-N 0 0 154.209 1.581 10 30 ADEERN N#C[C@H]1CNCC2(CCCCCC2)O1 87204884 573826786 /nfs/dbraw/zinc/82/67/86/573826786.db2.gz FZZLKQOLHJSGKR-JTQLQIEISA-N 0 0 194.278 1.591 10 30 ADEERN C[C@]12CC[C@H]1C=CC(=O)C2 238526445 573826857 /nfs/dbraw/zinc/82/68/57/573826857.db2.gz CDBBEHBVACKRGP-VXNVDRBHSA-N 0 0 136.194 1.932 10 30 ADEERN N#Cc1c(OC(F)F)[nH]ccc1=O 306724216 573831026 /nfs/dbraw/zinc/83/10/26/573831026.db2.gz UHRRTESREAFFKE-UHFFFAOYSA-N 0 0 186.117 1.260 10 30 ADEERN Cc1c(C(F)F)cc(CC#N)nc1N 238527983 573830228 /nfs/dbraw/zinc/83/02/28/573830228.db2.gz WXILECFAAMVRBE-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN N#C[C@@H](N)c1coc2ccccc12 259205515 573830278 /nfs/dbraw/zinc/83/02/78/573830278.db2.gz ZGBUQHNTOSELKX-SECBINFHSA-N 0 0 172.187 1.956 10 30 ADEERN Cc1cccc2c1CC[C@]2(O)C=O 257886302 573830284 /nfs/dbraw/zinc/83/02/84/573830284.db2.gz MRKOSVZVFUXFRU-NSHDSACASA-N 0 0 176.215 1.328 10 30 ADEERN CC[C@@H](C#N)C1CC1 84327054 573830291 /nfs/dbraw/zinc/83/02/91/573830291.db2.gz BUQBRPLUSRGMND-LURJTMIESA-N 0 0 109.172 1.946 10 30 ADEERN CC(C)(C)[C@@H](O)CCC=O 238146860 573830326 /nfs/dbraw/zinc/83/03/26/573830326.db2.gz DBBOSYNRQFMAIH-ZETCQYMHSA-N 0 0 144.214 1.373 10 30 ADEERN C[C@]12CN[C@@H](C#N)C[C@@H]1CCC(=O)C2 238527870 573830425 /nfs/dbraw/zinc/83/04/25/573830425.db2.gz VKQUBOVNHUHHHW-NGZCFLSTSA-N 0 0 192.262 1.247 10 30 ADEERN CC(C)(C#N)[C@H](O)[C@@H]1CCSC1 224711074 573830450 /nfs/dbraw/zinc/83/04/50/573830450.db2.gz WCTXQIWJYGGMML-HTQZYQBOSA-N 0 0 185.292 1.650 10 30 ADEERN C=C1CC(=O)C=CC1=O 143495400 573830478 /nfs/dbraw/zinc/83/04/78/573830478.db2.gz PQYUPRYTJZELMZ-UHFFFAOYSA-N 0 0 122.123 1.123 10 30 ADEERN CC[C@@H](C#N)NC(=O)c1cnc(C)o1 259573298 573830512 /nfs/dbraw/zinc/83/05/12/573830512.db2.gz DNRCXXSRZZJYIH-ZETCQYMHSA-N 0 0 193.206 1.015 10 30 ADEERN Cn1nc([C@H]2CO2)c2ccccc21 238526553 573830518 /nfs/dbraw/zinc/83/05/18/573830518.db2.gz GMCDWLIOCZGCOI-SECBINFHSA-N 0 0 174.203 1.645 10 30 ADEERN N#C[C@@]1(c2cccc(F)c2)CCCN1 258517460 573830521 /nfs/dbraw/zinc/83/05/21/573830521.db2.gz BYOBAYIWFMGOHY-LLVKDONJSA-N 0 0 190.221 1.928 10 30 ADEERN CC(C)=CCC[C@@H]1O[C@H]1C=O 238147206 573830577 /nfs/dbraw/zinc/83/05/77/573830577.db2.gz HMAVEDYRKWJAJK-IUCAKERBSA-N 0 0 154.209 1.699 10 30 ADEERN C[C@]12CN[C@H](C#N)C[C@@H]1CCC(=O)C2 238527926 573830580 /nfs/dbraw/zinc/83/05/80/573830580.db2.gz VKQUBOVNHUHHHW-QXEWZRGKSA-N 0 0 192.262 1.247 10 30 ADEERN CC1CCC2(CC1)CO[C@@H](C#N)CN2 87204634 573830596 /nfs/dbraw/zinc/83/05/96/573830596.db2.gz BGCFWNFMXLUTEG-YVNMAJEFSA-N 0 0 194.278 1.447 10 30 ADEERN Cc1nc(CO)cc(C(F)F)c1C#N 238527553 573830645 /nfs/dbraw/zinc/83/06/45/573830645.db2.gz YNPFRSFLIDJNHB-UHFFFAOYSA-N 0 0 198.172 1.692 10 30 ADEERN CC(C)=CCC[C@H]1O[C@@H]1C=O 238149532 573830646 /nfs/dbraw/zinc/83/06/46/573830646.db2.gz HMAVEDYRKWJAJK-RKDXNWHRSA-N 0 0 154.209 1.699 10 30 ADEERN CC(C)[C@@H]1CN([C@H](C)C#N)CCCO1 306721327 573830661 /nfs/dbraw/zinc/83/06/61/573830661.db2.gz DPQZHYZFQLGEAE-MNOVXSKESA-N 0 0 196.294 1.645 10 30 ADEERN C#C[C@@H](O)CC=C(C)C 238157134 573830704 /nfs/dbraw/zinc/83/07/04/573830704.db2.gz POIOMGRWSUXEMR-MRVPVSSYSA-N 0 0 124.183 1.337 10 30 ADEERN C[C@H](C#N)NCCc1ccccn1 43514372 573830710 /nfs/dbraw/zinc/83/07/10/573830710.db2.gz FCIMFAIHNWALMX-SECBINFHSA-N 0 0 175.235 1.126 10 30 ADEERN C=C(C)[C@H]1CC[C@H](O)O1 238147524 573830715 /nfs/dbraw/zinc/83/07/15/573830715.db2.gz GXBHZCZYTVCZFM-RNFRBKRXSA-N 0 0 128.171 1.060 10 30 ADEERN CCO/C=C\C(=O)c1nccnc1C 308450915 573830730 /nfs/dbraw/zinc/83/07/30/573830730.db2.gz NGPDLUUAFJCXML-DAXSKMNVSA-N 0 0 192.218 1.518 10 30 ADEERN CC1CCC2(CC1)CO[C@H](C#N)CN2 87204630 573830733 /nfs/dbraw/zinc/83/07/33/573830733.db2.gz BGCFWNFMXLUTEG-HSOILSAZSA-N 0 0 194.278 1.447 10 30 ADEERN C=C(C)[C@H]1COC[C@]1(C)CC=O 238149081 573830742 /nfs/dbraw/zinc/83/07/42/573830742.db2.gz OCIBSJZEYDHPJE-ZJUUUORDSA-N 0 0 168.236 1.804 10 30 ADEERN C[C@H](C#N)[C@@H](O)[C@@H]1CCSC1 224715069 573830774 /nfs/dbraw/zinc/83/07/74/573830774.db2.gz HTOFLLUAOHKPGS-BWZBUEFSSA-N 0 0 171.265 1.260 10 30 ADEERN [N-]=[N+]=Nc1ccc2nnc(Cl)n2n1 238527773 573830777 /nfs/dbraw/zinc/83/07/77/573830777.db2.gz WEAYUMDVRWGOGA-UHFFFAOYSA-N 0 0 195.573 1.720 10 30 ADEERN C=C(C)[C@H]1CCC(C=O)=C1O 238147449 573830808 /nfs/dbraw/zinc/83/08/08/573830808.db2.gz GGPDPPVPNKHWQV-HTQZYQBOSA-N 0 0 152.193 1.357 10 30 ADEERN O=CCCc1cccc2cnncc12 258143026 573830853 /nfs/dbraw/zinc/83/08/53/573830853.db2.gz SSCQVRVCLKDSHR-UHFFFAOYSA-N 0 0 186.214 1.761 10 30 ADEERN CC(C)(C#N)[C@@H](O)[C@H]1CCSC1 224711120 573830885 /nfs/dbraw/zinc/83/08/85/573830885.db2.gz WCTXQIWJYGGMML-YUMQZZPRSA-N 0 0 185.292 1.650 10 30 ADEERN C[C@@H]1c2cnoc2[C@@H](C#N)CN1C 259573864 573830903 /nfs/dbraw/zinc/83/09/03/573830903.db2.gz DNTJXYPHUJOQJD-RQJHMYQMSA-N 0 0 177.207 1.288 10 30 ADEERN CC=C(CC)C(=O)Cc1nccn1C 308446441 573830911 /nfs/dbraw/zinc/83/09/11/573830911.db2.gz OZBBKVMNJAGNPD-RUDMXATFSA-N 0 0 192.262 1.888 10 30 ADEERN C=C(C)[C@H]1C[NH+]=C[C@H]1CC(=O)[O-] 238148441 573830988 /nfs/dbraw/zinc/83/09/88/573830988.db2.gz WEVVRDHCYFLNTD-HTQZYQBOSA-N 0 0 167.208 1.354 10 30 ADEERN Cc1cnc(N)cc1CC#N 238531603 573830999 /nfs/dbraw/zinc/83/09/99/573830999.db2.gz AVKABEPMFWYRST-UHFFFAOYSA-N 0 0 147.181 1.038 10 30 ADEERN C=C(OC(C)=O)C1CCCC1=O 143489933 573831007 /nfs/dbraw/zinc/83/10/07/573831007.db2.gz RODSAJIUTDFBPV-SOFGYWHQSA-N 0 0 168.192 1.577 10 30 ADEERN N#C[C@@H]1CNC2(CCCCC2)CO1 87204617 573831009 /nfs/dbraw/zinc/83/10/09/573831009.db2.gz HWVDIEWVZAPTDX-SECBINFHSA-N 0 0 180.251 1.201 10 30 ADEERN OC[C@@H](CS)c1cccc(O)c1 258142576 573831057 /nfs/dbraw/zinc/83/10/57/573831057.db2.gz MMADBVLPJYICFT-QMMMGPOBSA-N 0 0 184.260 1.398 10 30 ADEERN CC1CCC2(CC1)CNC[C@H](C#N)O2 87204840 573831061 /nfs/dbraw/zinc/83/10/61/573831061.db2.gz HFNJXLMXTGXUCQ-YVNMAJEFSA-N 0 0 194.278 1.447 10 30 ADEERN C=C[C@H](O)Cc1c(C)noc1C 238527763 573831070 /nfs/dbraw/zinc/83/10/70/573831070.db2.gz ZUQXLQNLUYZDCR-QMMMGPOBSA-N 0 0 167.208 1.381 10 30 ADEERN C=C(C)[C@H]1CCC[C@@H]1CO 238146243 573831112 /nfs/dbraw/zinc/83/11/12/573831112.db2.gz JSTKXSKICZIHEF-RKDXNWHRSA-N 0 0 140.226 1.971 10 30 ADEERN CCC1(CC)CO[C@@H](C#N)CN1 87204610 573831114 /nfs/dbraw/zinc/83/11/14/573831114.db2.gz QGZUUOJPJMBNIB-QMMMGPOBSA-N 0 0 168.240 1.057 10 30 ADEERN C[C@H]1CC=C(N2CCCC2)C1=O 100828313 573831118 /nfs/dbraw/zinc/83/11/18/573831118.db2.gz OYIXGZDXSCZURQ-QMMMGPOBSA-N 0 0 165.236 1.575 10 30 endogenous,in-man ADEERN CCO[C@H]1COCC[C@@H]1CC#N 259622874 573831122 /nfs/dbraw/zinc/83/11/22/573831122.db2.gz HYTOSLHXDFKNTR-IUCAKERBSA-N 0 0 169.224 1.342 10 30 ADEERN C=C(C)[C@H]1COC[C@@]1(C)CC=O 238149027 573831151 /nfs/dbraw/zinc/83/11/51/573831151.db2.gz OCIBSJZEYDHPJE-NXEZZACHSA-N 0 0 168.236 1.804 10 30 ADEERN C=C(C)[C@H]1CC[C@@H](O)O1 238146632 573831165 /nfs/dbraw/zinc/83/11/65/573831165.db2.gz GXBHZCZYTVCZFM-RQJHMYQMSA-N 0 0 128.171 1.060 10 30 ADEERN N#Cc1ccc2c(c1Cl)CNC2=O 238531314 573831173 /nfs/dbraw/zinc/83/11/73/573831173.db2.gz QYZIOZLONZKVLL-UHFFFAOYSA-N 0 0 192.605 1.455 10 30 ADEERN Cc1c(C(=O)[O-])ccc(C[NH3+])c1C#N 306721530 573831187 /nfs/dbraw/zinc/83/11/87/573831187.db2.gz OULJGHCIDODSGO-UHFFFAOYSA-N 0 0 190.202 1.024 10 30 ADEERN CCC1(CC)CNC[C@H](C#N)O1 87204803 573831222 /nfs/dbraw/zinc/83/12/22/573831222.db2.gz QYWZFPPTOSPDOS-QMMMGPOBSA-N 0 0 168.240 1.057 10 30 ADEERN Cc1nc2c(c(C#N)c1N)CCC2 259621969 573831266 /nfs/dbraw/zinc/83/12/66/573831266.db2.gz HWCZFHWOBLDQQQ-UHFFFAOYSA-N 0 0 173.219 1.333 10 30 ADEERN C=C[C@@]1(O)CC[C@]2(C)C(=O)C=C[C@H]12 238527095 573831274 /nfs/dbraw/zinc/83/12/74/573831274.db2.gz DBSMUCQPJUYBNJ-INTQDDNPSA-N 0 0 178.231 1.459 10 30 ADEERN C[C@@H]1CC=C(N2CCCC2)C1=O 100828310 573831293 /nfs/dbraw/zinc/83/12/93/573831293.db2.gz OYIXGZDXSCZURQ-MRVPVSSYSA-N 0 0 165.236 1.575 10 30 endogenous,in-man ADEERN C=C(C)C[C@@H](C)C(=C)C(N)=O 143489572 573831300 /nfs/dbraw/zinc/83/13/00/573831300.db2.gz YHRRYMYCPLPOFP-SSDOTTSWSA-N 0 0 153.225 1.630 10 30 ADEERN CC(C)[C@@H]1CN([C@@H](C)C#N)CCCO1 306721328 573831304 /nfs/dbraw/zinc/83/13/04/573831304.db2.gz DPQZHYZFQLGEAE-QWRGUYRKSA-N 0 0 196.294 1.645 10 30 ADEERN C=C(C)[C@H]1CCC1=O 238145733 573831833 /nfs/dbraw/zinc/83/18/33/573831833.db2.gz HOAJQFLXZLMMKW-ZCFIWIBFSA-N 0 0 110.156 1.542 10 30 ADEERN Cc1c(C#N)cc(C(F)F)nc1N 238527289 573831371 /nfs/dbraw/zinc/83/13/71/573831371.db2.gz OXIKJLIWXYHDOQ-UHFFFAOYSA-N 0 0 183.161 1.782 10 30 ADEERN C=C(C)[C@H]1CCC[C@H]1CO 238146365 573831407 /nfs/dbraw/zinc/83/14/07/573831407.db2.gz JSTKXSKICZIHEF-DTWKUNHWSA-N 0 0 140.226 1.971 10 30 ADEERN C[C@@](N)(CC#N)c1ccncc1 84329755 573831422 /nfs/dbraw/zinc/83/14/22/573831422.db2.gz KXPJIKYRFBYNAO-SECBINFHSA-N 0 0 161.208 1.169 10 30 ADEERN C#Cc1nc2ccc(N)cc2o1 100891569 573831423 /nfs/dbraw/zinc/83/14/23/573831423.db2.gz PHFOFZKSTWBOST-UHFFFAOYSA-N 0 0 158.160 1.391 10 30 ADEERN N#Cc1ccc2ncnc(Cl)c2n1 238526747 573831460 /nfs/dbraw/zinc/83/14/60/573831460.db2.gz XUCDZDHVJIDVOY-UHFFFAOYSA-N 0 0 190.593 1.550 10 30 ADEERN CC(C)=CCC[C@@](C)(O)C#CCO 238147756 573831490 /nfs/dbraw/zinc/83/14/90/573831490.db2.gz IVSHWLJJIOTLAT-LLVKDONJSA-N 0 0 182.263 1.480 10 30 ADEERN CC1=C(C)C(=O)[C@H](C)O1 100872839 573831497 /nfs/dbraw/zinc/83/14/97/573831497.db2.gz NXBNZVDXFIKPIC-LURJTMIESA-N 0 0 126.155 1.268 10 30 ADEERN CC(C)COC(C)(C)C=O 238149340 573831500 /nfs/dbraw/zinc/83/15/00/573831500.db2.gz WMAYYNWWYJYWDT-UHFFFAOYSA-N 0 0 144.214 1.637 10 30 ADEERN C=C[C@@H](O)Cc1c(C)noc1C 238527811 573831523 /nfs/dbraw/zinc/83/15/23/573831523.db2.gz ZUQXLQNLUYZDCR-MRVPVSSYSA-N 0 0 167.208 1.381 10 30 ADEERN Cc1cccc(CNCS)c1 258965124 573831551 /nfs/dbraw/zinc/83/15/51/573831551.db2.gz UEMCKLUZBRCADC-UHFFFAOYSA-N 0 0 167.277 1.972 10 30 ADEERN C=CCCOC(=O)COCCCC 308445992 573831569 /nfs/dbraw/zinc/83/15/69/573831569.db2.gz BCQIUYXHFOWDFA-UHFFFAOYSA-N 0 0 186.251 1.922 10 30 ADEERN C=CC(C=C)CC(=O)C(=O)OC 238356627 573831615 /nfs/dbraw/zinc/83/16/15/573831615.db2.gz LIKUBYOLQCQVAO-UHFFFAOYSA-N 0 0 168.192 1.107 10 30 ADEERN CC(C)[C@H]1CN([C@@H](C)C#N)CCCO1 306721329 573831625 /nfs/dbraw/zinc/83/16/25/573831625.db2.gz DPQZHYZFQLGEAE-WDEREUQCSA-N 0 0 196.294 1.645 10 30 ADEERN C=C(C)[C@@H]1CC(=O)C[C@@H](O)C1 238149756 573831631 /nfs/dbraw/zinc/83/16/31/573831631.db2.gz LGLOYTSYULSRGB-YUMQZZPRSA-N 0 0 154.209 1.293 10 30 ADEERN C#C[C@@H](O)Nc1ccccc1C(C)=O 238149485 573831640 /nfs/dbraw/zinc/83/16/40/573831640.db2.gz CBYSILDWHLJGKD-LLVKDONJSA-N 0 0 189.214 1.253 10 30 ADEERN C[C@H](C#N)[C@H](O)[C@@H]1CCSC1 224715157 573831703 /nfs/dbraw/zinc/83/17/03/573831703.db2.gz HTOFLLUAOHKPGS-PRJMDXOYSA-N 0 0 171.265 1.260 10 30 ADEERN N#Cc1c(F)ccc2nccn12 238527740 573831709 /nfs/dbraw/zinc/83/17/09/573831709.db2.gz GSNAYLRMFZOYRO-UHFFFAOYSA-N 0 0 161.139 1.345 10 30 ADEERN CC1SCC(=O)C1=S 100828565 573831748 /nfs/dbraw/zinc/83/17/48/573831748.db2.gz PQKQGARVVUSJKY-UHFFFAOYSA-N 0 0 146.236 1.464 10 30 endogenous,in-man ADEERN CC(=O)c1cccc([C@@H](O)CC#N)c1 238147685 573831796 /nfs/dbraw/zinc/83/17/96/573831796.db2.gz PQGHLCKWCQQYLU-NSHDSACASA-N 0 0 189.214 1.836 10 30 ADEERN CC(C)OCCO[C@H](C)C#N 43522568 573831808 /nfs/dbraw/zinc/83/18/08/573831808.db2.gz OAXYAHLXZPXAPF-MRVPVSSYSA-N 0 0 157.213 1.340 10 30 ADEERN CC(=O)c1cccc([C@H](O)CC#N)c1 238147938 573831846 /nfs/dbraw/zinc/83/18/46/573831846.db2.gz PQGHLCKWCQQYLU-LLVKDONJSA-N 0 0 189.214 1.836 10 30 ADEERN CC[C@H]1CO[C@H](C)CN1[C@@H](C)C#N 43522101 573831860 /nfs/dbraw/zinc/83/18/60/573831860.db2.gz WVMDPHOQNJLVSD-AEJSXWLSSA-N 0 0 182.267 1.398 10 30 ADEERN C=C(C)[C@H]1C[NH+]=C[C@@H]1CC(=O)[O-] 238148417 573831890 /nfs/dbraw/zinc/83/18/90/573831890.db2.gz WEVVRDHCYFLNTD-JGVFFNPUSA-N 0 0 167.208 1.354 10 30 ADEERN N#CCC1=CCC=C1 100835437 573831891 /nfs/dbraw/zinc/83/18/91/573831891.db2.gz IVWVGBYUWQCEGH-UHFFFAOYSA-N 0 0 104.132 1.472 10 30 ADEERN CC[C@H](C#N)[C@@H](O)[C@@H]1CCSC1 224714673 573831957 /nfs/dbraw/zinc/83/19/57/573831957.db2.gz RJVWOLACHKOHSM-IWSPIJDZSA-N 0 0 185.292 1.650 10 30 ADEERN N#CCc1scnc1Cl 238527288 573831958 /nfs/dbraw/zinc/83/19/58/573831958.db2.gz AMZYEVMFZPTHSA-UHFFFAOYSA-N 0 0 158.613 1.863 10 30 ADEERN Cc1cc([C@H]2CO2)ccc1O 238527563 573831977 /nfs/dbraw/zinc/83/19/77/573831977.db2.gz QYTUIGZPOOTJNC-SECBINFHSA-N 0 0 150.177 1.772 10 30 ADEERN CC[C@H](C#N)C1CC1 84327055 573832042 /nfs/dbraw/zinc/83/20/42/573832042.db2.gz BUQBRPLUSRGMND-ZCFIWIBFSA-N 0 0 109.172 1.946 10 30 ADEERN CC[C@H](C#N)NCc1cnc(C)s1 43540866 573832045 /nfs/dbraw/zinc/83/20/45/573832045.db2.gz RMTJILZFDNXQCP-MRVPVSSYSA-N 0 0 195.291 1.843 10 30 ADEERN CSCCC(=O)OCC1(C#N)CC1 393564237 573832055 /nfs/dbraw/zinc/83/20/55/573832055.db2.gz GNQSGIPTQXNYJR-UHFFFAOYSA-N 0 0 199.275 1.586 10 30 ADEERN [O-][N+](O)=CCc1c[nH]c2ccccc12 100898502 573832075 /nfs/dbraw/zinc/83/20/75/573832075.db2.gz LZEDEUNADWSJKX-UHFFFAOYSA-N 0 0 190.202 1.681 10 30 in-vitro ADEERN C=CC[C@@H]1N[C@H](C(C)C)COC1=O 238157157 573832090 /nfs/dbraw/zinc/83/20/90/573832090.db2.gz JCIFWNDNCUYXMP-IUCAKERBSA-N 0 0 183.251 1.102 10 30 ADEERN C=C[C@@H](CC(C)C)NC(C)=O 238147768 573832131 /nfs/dbraw/zinc/83/21/31/573832131.db2.gz ILLJMVXFHRJFFO-VIFPVBQESA-N 0 0 155.241 1.723 10 30 ADEERN C=CC#C[C@@](C)(CO)OCC(C)C 238156690 573832140 /nfs/dbraw/zinc/83/21/40/573832140.db2.gz LOFIFKKBJRXUNN-NSHDSACASA-N 0 0 182.263 1.599 10 30 ADEERN C=C(C)[C@H]1CCC(C=O)=C(O)C1 238147399 573832159 /nfs/dbraw/zinc/83/21/59/573832159.db2.gz TXKLTBBNQOEKTF-DTWKUNHWSA-N 0 0 166.220 1.747 10 30 ADEERN Cc1c[nH]c(C2(C#N)CC2)n1 259206412 573832188 /nfs/dbraw/zinc/83/21/88/573832188.db2.gz YCMFKMFWESDXGN-UHFFFAOYSA-N 0 0 147.181 1.273 10 30 ADEERN C[C@@H]1CC2=C(NCCCC2)C1=O 100828323 573832190 /nfs/dbraw/zinc/83/21/90/573832190.db2.gz RYGXXXQBRORLIJ-SSDOTTSWSA-N 0 0 165.236 1.623 10 30 endogenous,in-man ADEERN C[C@H]1CC2=C(NCCCC2)C1=O 100828325 573832233 /nfs/dbraw/zinc/83/22/33/573832233.db2.gz RYGXXXQBRORLIJ-ZETCQYMHSA-N 0 0 165.236 1.623 10 30 endogenous,in-man ADEERN CC(=NO)C(=NO)Nc1ccccc1 393564299 573832266 /nfs/dbraw/zinc/83/22/66/573832266.db2.gz HDEVCEDHLCISGA-UHFFFAOYSA-N 0 0 193.206 1.736 10 30 ADEERN CN(CCC#N)C(=O)OCC1CC1 308446566 573832291 /nfs/dbraw/zinc/83/22/91/573832291.db2.gz BKHOETMZSHSHRT-UHFFFAOYSA-N 0 0 182.223 1.378 10 30 ADEERN CCO[C@@H](C#N)[C@H]1CCSC1 224708576 573832326 /nfs/dbraw/zinc/83/23/26/573832326.db2.gz JGQMBTDQBNGFOT-YUMQZZPRSA-N 0 0 171.265 1.668 10 30 ADEERN CC(C)CN(CC[NH+](C)C)[C@@H](C)C#N 43522404 573832337 /nfs/dbraw/zinc/83/23/37/573832337.db2.gz FPUURKJKXWROGQ-NSHDSACASA-N 0 0 197.326 1.418 10 30 ADEERN OC[C@H](CS)c1cccc(O)c1 258142574 573832340 /nfs/dbraw/zinc/83/23/40/573832340.db2.gz MMADBVLPJYICFT-MRVPVSSYSA-N 0 0 184.260 1.398 10 30 ADEERN C#C[C@H](O)Nc1ccccc1C(C)=O 238149398 573832354 /nfs/dbraw/zinc/83/23/54/573832354.db2.gz CBYSILDWHLJGKD-NSHDSACASA-N 0 0 189.214 1.253 10 30 ADEERN C#CC(=O)N(CC)Cc1ccco1 308446634 573832381 /nfs/dbraw/zinc/83/23/81/573832381.db2.gz BODFRRFJDIQWKC-UHFFFAOYSA-N 0 0 177.203 1.261 10 30 ADEERN CC(=O)C1=CC=CC1=S(C)C 238148000 573832388 /nfs/dbraw/zinc/83/23/88/573832388.db2.gz HZAPDYKISFIRSB-UHFFFAOYSA-N 0 0 168.261 1.773 10 30 ADEERN CCCCOCCN[C@H](C#N)CC 43540783 573832421 /nfs/dbraw/zinc/83/24/21/573832421.db2.gz MJALASNNJMGJTP-JTQLQIEISA-N 0 0 184.283 1.695 10 30 ADEERN CC(C)[C@H]1CN([C@H](C)C#N)CCCO1 306721326 573832441 /nfs/dbraw/zinc/83/24/41/573832441.db2.gz DPQZHYZFQLGEAE-GHMZBOCLSA-N 0 0 196.294 1.645 10 30 ADEERN C=C(C)[C@H]1COC(C)(C)CC1=O 238148898 573832472 /nfs/dbraw/zinc/83/24/72/573832472.db2.gz GTJDBVZZWRTMSK-MRVPVSSYSA-N 0 0 168.236 1.947 10 30 ADEERN COCc1c(F)cc(C#N)cc1F 258143140 573832504 /nfs/dbraw/zinc/83/25/04/573832504.db2.gz SUJFYZODXSFSBA-UHFFFAOYSA-N 0 0 183.157 1.983 10 30 ADEERN C=CC(=O)[C@]1(C)CCCO1 87226727 573832536 /nfs/dbraw/zinc/83/25/36/573832536.db2.gz WAPBPFBECGLSTI-QMMMGPOBSA-N 0 0 140.182 1.311 10 30 ADEERN CC(C)CN(CC[NH+](C)C)[C@H](C)C#N 43522406 573832555 /nfs/dbraw/zinc/83/25/55/573832555.db2.gz FPUURKJKXWROGQ-LLVKDONJSA-N 0 0 197.326 1.418 10 30 ADEERN C=C(C)[C@H]1COCCC1=O 238148933 573832567 /nfs/dbraw/zinc/83/25/67/573832567.db2.gz PQNDDFFZPYSWKR-SSDOTTSWSA-N 0 0 140.182 1.168 10 30 ADEERN CC[C@@H]1CC=C(N2CCCC2)C1=O 100828303 573832574 /nfs/dbraw/zinc/83/25/74/573832574.db2.gz IDLBOFBAMNDNFR-SECBINFHSA-N 0 0 179.263 1.965 10 30 endogenous,in-man ADEERN Cc1cccc2[nH]cc([C@H](N)C#N)c12 259623007 573832580 /nfs/dbraw/zinc/83/25/80/573832580.db2.gz GZIOMERNVBBTPT-SECBINFHSA-N 0 0 185.230 2.000 10 30 ADEERN CC[C@@H](C#N)NCC(C)(C)[NH+](C)C 43541606 573832585 /nfs/dbraw/zinc/83/25/85/573832585.db2.gz YYLZKMHEXMBQAW-VIFPVBQESA-N 0 0 183.299 1.218 10 30 ADEERN C=C1C(=O)C(=O)C(C)c2[nH]ccc21 238531998 573835237 /nfs/dbraw/zinc/83/52/37/573835237.db2.gz CKLWGWZIVQAEJY-UHFFFAOYSA-N 0 0 175.187 1.686 10 30 ADEERN C[C@H](CC#N)N[C@H](C)c1cnn(C)c1 308449425 573835257 /nfs/dbraw/zinc/83/52/57/573835257.db2.gz BRAIBMAJBODNCO-RKDXNWHRSA-N 0 0 192.266 1.373 10 30 ADEERN C[C@@H](C#N)OCCc1ccccn1 43522682 573835278 /nfs/dbraw/zinc/83/52/78/573835278.db2.gz SDXJSWIIFBBLRP-VIFPVBQESA-N 0 0 176.219 1.553 10 30 ADEERN C#CCONC(=O)CCC(F)(F)F 308448658 573835297 /nfs/dbraw/zinc/83/52/97/573835297.db2.gz CJWGFIUYGYVJKO-UHFFFAOYSA-N 0 0 195.140 1.010 10 30 ADEERN C=C(C)[C@H](C(=O)N(C)C)[C@@H](O)C(C)C 308448490 573835330 /nfs/dbraw/zinc/83/53/30/573835330.db2.gz OYGOSRRJMJQAIZ-UWVGGRQHSA-N 0 0 199.294 1.284 10 30 ADEERN CC[C@H](C#N)N[C@H](C)Cn1cccn1 43540938 573835370 /nfs/dbraw/zinc/83/53/70/573835370.db2.gz KBXWFCHPEHTFEZ-NXEZZACHSA-N 0 0 192.266 1.163 10 30 ADEERN CC(C)CCN(C[C@@H](N)C#N)C1CC1 109964173 573835415 /nfs/dbraw/zinc/83/54/15/573835415.db2.gz DCSPEHUORXFTTC-JTQLQIEISA-N 0 0 195.310 1.348 10 30 ADEERN O=CCCc1cc2c(cc1O)COC2 258153025 573835436 /nfs/dbraw/zinc/83/54/36/573835436.db2.gz UIMSLWFZUGGQSM-UHFFFAOYSA-N 0 0 192.214 1.554 10 30 ADEERN CC(C)C[C@H](O)C/C=N/O 238140437 573835487 /nfs/dbraw/zinc/83/54/87/573835487.db2.gz KFSWLYRIEDQWDS-VKDKVYATSA-N 0 0 145.202 1.244 10 30 ADEERN CC[C@@H](C#N)NC[C@H]1CCCCO1 43541544 573835549 /nfs/dbraw/zinc/83/55/49/573835549.db2.gz DYZFOTFMCLNJFI-VHSXEESVSA-N 0 0 182.267 1.447 10 30 ADEERN Cc1cc(C#N)c2c(c1O)CCC2=O 238533751 573835576 /nfs/dbraw/zinc/83/55/76/573835576.db2.gz LFCBVIAZQIOEGN-UHFFFAOYSA-N 0 0 187.198 1.701 10 30 ADEERN C=C(C)[C@H](O)Cc1ccoc1 238141260 573835585 /nfs/dbraw/zinc/83/55/85/573835585.db2.gz CWRAEJXYQLGEMC-SECBINFHSA-N 0 0 152.193 1.759 10 30 ADEERN C#CC[C@@H](C)Nc1cc[nH+]c(CC#N)c1 308896554 573835628 /nfs/dbraw/zinc/83/56/28/573835628.db2.gz ZQDVCYOTRJVUAD-SNVBAGLBSA-N 0 0 199.257 1.971 10 30 ADEERN CCCNN=C(C)C[C@@H]1CCCO1 308448067 573835649 /nfs/dbraw/zinc/83/56/49/573835649.db2.gz CCMDALFFIKJWHK-JTQLQIEISA-N 0 0 184.283 1.931 10 30 ADEERN C=C(C)CCOCCO[C@@H](C)C#N 393564917 573835819 /nfs/dbraw/zinc/83/58/19/573835819.db2.gz IJLMJIMJSGAQIT-JTQLQIEISA-N 0 0 183.251 1.898 10 30 ADEERN SCC[C@H]1CCCCO1 84303538 573835882 /nfs/dbraw/zinc/83/58/82/573835882.db2.gz QPRXRBNBSQFQAK-SSDOTTSWSA-N 0 0 146.255 1.875 10 30 ADEERN CC[C@@H](C#N)NCCC1(C)OCCO1 308756951 573835918 /nfs/dbraw/zinc/83/59/18/573835918.db2.gz WUDGUOYOAWPNJV-VIFPVBQESA-N 0 0 198.266 1.031 10 30 ADEERN C=C(C)C(=O)[C@@]1(C)CCCO1 87226711 573835993 /nfs/dbraw/zinc/83/59/93/573835993.db2.gz GSBBKYULZFGAHL-SECBINFHSA-N 0 0 154.209 1.701 10 30 ADEERN CC[C@@H](C#N)N[C@H](C)C[NH+]1CCCC1 43541067 573836002 /nfs/dbraw/zinc/83/60/02/573836002.db2.gz PVGUAZZCFLENOJ-MNOVXSKESA-N 0 0 195.310 1.362 10 30 ADEERN CC[C@@H](C#N)NCC[NH+]1CCCCC1 43541524 573836021 /nfs/dbraw/zinc/83/60/21/573836021.db2.gz YCONQTNYHCVJRU-NSHDSACASA-N 0 0 195.310 1.364 10 30 ADEERN N#Cc1cnc2c(c1)COCC2 84308887 573837359 /nfs/dbraw/zinc/83/73/59/573837359.db2.gz JCPKQRRXIHMKFT-UHFFFAOYSA-N 0 0 160.176 1.026 10 30 ADEERN O=CCc1cnc([C@H]2CCCO2)s1 258152389 573837407 /nfs/dbraw/zinc/83/74/07/573837407.db2.gz QNOOEDVETHXKCI-MRVPVSSYSA-N 0 0 197.259 1.736 10 30 ADEERN C=C1CCCC[C@@H]1NC(C)=O 238144566 573837457 /nfs/dbraw/zinc/83/74/57/573837457.db2.gz GKQTYPMIBVTSGQ-VIFPVBQESA-N 0 0 153.225 1.621 10 30 ADEERN N#C[C@H]1CC12CCOCC2 84306717 573837492 /nfs/dbraw/zinc/83/74/92/573837492.db2.gz YZPYOWHPQWEOED-SSDOTTSWSA-N 0 0 137.182 1.327 10 30 ADEERN CC[C@H](C#N)NCCc1cccnc1 43540323 573837557 /nfs/dbraw/zinc/83/75/57/573837557.db2.gz IHGALTYDMFOLLP-LLVKDONJSA-N 0 0 189.262 1.516 10 30 ADEERN O=CC1(c2ccc(F)c(F)c2)COC1 259207933 573837633 /nfs/dbraw/zinc/83/76/33/573837633.db2.gz LEEMRXIVLWKHKR-UHFFFAOYSA-N 0 0 198.168 1.432 10 30 ADEERN CC(C)(C)OC(=O)N[C@@H](C#N)CC#N 238140896 573837650 /nfs/dbraw/zinc/83/76/50/573837650.db2.gz OCMUKWHFNVRPQA-SSDOTTSWSA-N 0 0 195.222 1.317 10 30 ADEERN C#CCCC[C@@H](O)C(=C)C 238140779 573837741 /nfs/dbraw/zinc/83/77/41/573837741.db2.gz DLUYOZYBUZQJCG-SECBINFHSA-N 0 0 138.210 1.727 10 30 ADEERN CC(C)C[C@H](O)CCC#N 238141013 573837748 /nfs/dbraw/zinc/83/77/48/573837748.db2.gz MQEQWHUOIDIVAT-MRVPVSSYSA-N 0 0 141.214 1.697 10 30 ADEERN N#CC[C@H]1CO[C@H](C2CCCC2)O1 258517852 573837827 /nfs/dbraw/zinc/83/78/27/573837827.db2.gz GOERCDJDQLDVEW-UWVGGRQHSA-N 0 0 181.235 1.832 10 30 ADEERN 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/nfs/dbraw/zinc/84/72/04/573847204.db2.gz CGJKZJAITDHJQU-VIFPVBQESA-N 0 0 166.220 1.747 10 30 ADEERN C=C[C@H]1C(=O)CO[C@H]1C(C)C 238170952 573846424 /nfs/dbraw/zinc/84/64/24/573846424.db2.gz IWHVPDDBHFRZGU-CBAPKCEASA-N 0 0 154.209 1.413 10 30 ADEERN C=CCN(C(=O)C1(C#N)CC1)C(C)C 131355895 573847222 /nfs/dbraw/zinc/84/72/22/573847222.db2.gz HDZMNMXWJSLVRQ-UHFFFAOYSA-N 0 0 192.262 1.713 10 30 ADEERN CCCCS(=O)(=O)[C@H](C#N)CC 43557854 573846478 /nfs/dbraw/zinc/84/64/78/573846478.db2.gz KGVCLIVVKHXRRX-QMMMGPOBSA-N 0 0 189.280 1.503 10 30 ADEERN C[C@]1(c2cccnc2)C[C@@H]1C#N 258971097 573846492 /nfs/dbraw/zinc/84/64/92/573846492.db2.gz IFKCUAMOYFFTCL-NXEZZACHSA-N 0 0 158.204 1.883 10 30 ADEERN N#Cc1nccn1C1CCSCC1 221403610 573846496 /nfs/dbraw/zinc/84/64/96/573846496.db2.gz IULQTEOGMXCUMT-UHFFFAOYSA-N 0 0 193.275 1.823 10 30 ADEERN C=C(C)c1nnc([C@H](N)CS)o1 238160450 573846499 /nfs/dbraw/zinc/84/64/99/573846499.db2.gz MRYURPAXVWQXBU-RXMQYKEDSA-N 0 0 185.252 1.032 10 30 ADEERN 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10 30 ADEERN CC(C)(C)[C@@H]1O[C@@]1(Cl)C=O 238159287 573846785 /nfs/dbraw/zinc/84/67/85/573846785.db2.gz GFWKKMJPSPXRCP-FSPLSTOPSA-N 0 0 162.616 1.565 10 30 ADEERN C=C(C)c1cc2c[nH]c(=O)nc2o1 238160682 573846825 /nfs/dbraw/zinc/84/68/25/573846825.db2.gz PZDKLLZTRVQLSZ-UHFFFAOYSA-N 0 0 176.175 1.549 10 30 ADEERN C=CCN(CC)C(=O)[C@H](C#N)CCC 131353115 573846879 /nfs/dbraw/zinc/84/68/79/573846879.db2.gz XZLRUOCWCNSNHV-JTQLQIEISA-N 0 0 194.278 1.961 10 30 ADEERN C=CCN(CC)C(=O)[C@@H](C#N)C(C)C 131353946 573846974 /nfs/dbraw/zinc/84/69/74/573846974.db2.gz BAVQJRSPFPYFJK-JTQLQIEISA-N 0 0 194.278 1.817 10 30 ADEERN CC[C@@H](C#N)S(=O)(=O)CC(C)C 43557724 573846979 /nfs/dbraw/zinc/84/69/79/573846979.db2.gz MUPSUHXUORNTII-QMMMGPOBSA-N 0 0 189.280 1.359 10 30 ADEERN C=CC[C@H]1C[C@H](C(C)C)NC1=O 238170472 573846980 /nfs/dbraw/zinc/84/69/80/573846980.db2.gz LZMPWYXDYLBPQW-DTWKUNHWSA-N 0 0 167.252 1.723 10 30 ADEERN C[C@]1(c2cccnc2)C[C@H]1C#N 258971106 573847047 /nfs/dbraw/zinc/84/70/47/573847047.db2.gz 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573847259 /nfs/dbraw/zinc/84/72/59/573847259.db2.gz UCZLXWQZAJCXCM-UHFFFAOYSA-N 0 0 195.168 1.818 10 30 ADEERN CC(C)(C)[C@@H]1O[C@]1(Cl)C=O 238159379 573847266 /nfs/dbraw/zinc/84/72/66/573847266.db2.gz GFWKKMJPSPXRCP-CAHLUQPWSA-N 0 0 162.616 1.565 10 30 ADEERN CC[C@@H](C#N)OC[C@@H]1CCCCO1 43557118 573847334 /nfs/dbraw/zinc/84/73/34/573847334.db2.gz NYNKPNZZGWMBDI-UWVGGRQHSA-N 0 0 183.251 1.874 10 30 ADEERN CC[C@@H](C#N)OCCc1ccccn1 43557271 573847365 /nfs/dbraw/zinc/84/73/65/573847365.db2.gz LBOCAUSDHCBFAV-NSHDSACASA-N 0 0 190.246 1.943 10 30 ADEERN CC[C@H]1CC(=O)N(C[C@H](C)C#N)C1 87232027 573847418 /nfs/dbraw/zinc/84/74/18/573847418.db2.gz KOGUMOFDBCSNKG-BDAKNGLRSA-N 0 0 180.251 1.405 10 30 ADEERN CC[C@@H](C#N)N1C[C@@H](C)OC[C@@H]1CC 43556522 573847422 /nfs/dbraw/zinc/84/74/22/573847422.db2.gz OPUODDMUMMNBMV-VWYCJHECSA-N 0 0 196.294 1.788 10 30 ADEERN CC[C@@H](C#N)N(C)Cc1cccnc1 43556328 573847446 /nfs/dbraw/zinc/84/74/46/573847446.db2.gz LSEFDCDZUPBTBE-NSHDSACASA-N 0 0 189.262 1.816 10 30 ADEERN CN[C@@H](c1ccc[nH]1)C(C)(C)C#N 259209464 573847453 /nfs/dbraw/zinc/84/74/53/573847453.db2.gz FRJZVBAPPKFKDV-VIFPVBQESA-N 0 0 177.251 1.825 10 30 ADEERN C=CCN(CC)C(=S)NCC(=C)C 308453371 573847462 /nfs/dbraw/zinc/84/74/62/573847462.db2.gz FFWRFZLCUYNUIV-UHFFFAOYSA-N 0 0 198.335 1.945 10 30 ADEERN CC[C@@H](C#N)N(C)CC(F)(F)F 43556397 573847510 /nfs/dbraw/zinc/84/75/10/573847510.db2.gz BLUIPRNGCNKAHG-LURJTMIESA-N 0 0 180.173 1.783 10 30 ADEERN CC[C@@H](C#N)OC[C@H]1CCOC1 43557444 573847545 /nfs/dbraw/zinc/84/75/45/573847545.db2.gz CEZQMOLKIOOCCZ-IUCAKERBSA-N 0 0 169.224 1.342 10 30 ADEERN N#CCn1nnc2cc(Cl)ccc21 238537539 573847547 /nfs/dbraw/zinc/84/75/47/573847547.db2.gz AUCKVXATPGCTDP-UHFFFAOYSA-N 0 0 192.609 1.608 10 30 ADEERN C[C@]12C(=O)C=CC[C@@H]1CCCC2=O 238537509 573847603 /nfs/dbraw/zinc/84/76/03/573847603.db2.gz IQINRVATXPMPGS-LDYMZIIASA-N 0 0 178.231 1.891 10 30 ADEERN CC[C@@H](C#N)N(C)C[C@@H]1CCCO1 43556543 573847638 /nfs/dbraw/zinc/84/76/38/573847638.db2.gz XTUVVANQRPIGIQ-UWVGGRQHSA-N 0 0 182.267 1.399 10 30 ADEERN C=C1CCCC[C@H]1CCC(N)=O 238537585 573847671 /nfs/dbraw/zinc/84/76/71/573847671.db2.gz BLNHLXIFDPKCKI-VIFPVBQESA-N 0 0 167.252 1.998 10 30 ADEERN CC[C@H](C#N)OC[C@@H]1CCCCO1 43557120 573847674 /nfs/dbraw/zinc/84/76/74/573847674.db2.gz NYNKPNZZGWMBDI-ZJUUUORDSA-N 0 0 183.251 1.874 10 30 ADEERN CC[C@H](C#N)N(C)Cc1ccncc1 43556334 573847708 /nfs/dbraw/zinc/84/77/08/573847708.db2.gz PKPJOBDJZUYWKN-LLVKDONJSA-N 0 0 189.262 1.816 10 30 ADEERN Cc1ccc2nccn2c1C#N 238537482 573847724 /nfs/dbraw/zinc/84/77/24/573847724.db2.gz GPBBZJLGLVDJHB-UHFFFAOYSA-N 0 0 157.176 1.514 10 30 ADEERN N#C[C@@H]1C[NH2+]C[C@H]1c1cccc(F)n1 238537519 573847746 /nfs/dbraw/zinc/84/77/46/573847746.db2.gz MQEBBVVFABGKGF-HTQZYQBOSA-N 0 0 191.209 1.047 10 30 ADEERN CC[C@H](C#N)N(C)[C@@H](C)COC 43556631 573847748 /nfs/dbraw/zinc/84/77/48/573847748.db2.gz NKTKBJDEPNWEGI-DTWKUNHWSA-N 0 0 170.256 1.255 10 30 ADEERN C=C[C@@H](O)[C@@H](C=O)C(C)(C)C 238167383 573859253 /nfs/dbraw/zinc/85/92/53/573859253.db2.gz BLRUEXFEQVLWNH-HTQZYQBOSA-N 0 0 156.225 1.395 10 30 ADEERN CC1(C)OC2=C(C(=O)CCC2)[C@@H]1CO 238169706 573859311 /nfs/dbraw/zinc/85/93/11/573859311.db2.gz STDBYRHGIFABIS-ZETCQYMHSA-N 0 0 196.246 1.411 10 30 ADEERN c1nc([C@@H]2CO2)cs1 122932309 573859325 /nfs/dbraw/zinc/85/93/25/573859325.db2.gz IYMRBVNUASSQRA-YFKPBYRVSA-N 0 0 127.168 1.214 10 30 ADEERN C=C(CO)c1ccc(C)cn1 238547263 573859330 /nfs/dbraw/zinc/85/93/30/573859330.db2.gz JFOXAYAXRBMHFE-UHFFFAOYSA-N 0 0 149.193 1.396 10 30 ADEERN Cc1c(O)cnc(C(F)F)c1C#N 238544072 573858577 /nfs/dbraw/zinc/85/85/77/573858577.db2.gz GYRNPWZKBYIWRU-UHFFFAOYSA-N 0 0 184.145 1.905 10 30 ADEERN CC[C@H](C)N1C(=O)OCC[C@@H]1C#N 259211265 573858580 /nfs/dbraw/zinc/85/85/80/573858580.db2.gz GFDLGNOYYHQGFI-JGVFFNPUSA-N 0 0 182.223 1.519 10 30 ADEERN O=CC#CC[C@@H]1CCSC1 258163443 573858594 /nfs/dbraw/zinc/85/85/94/573858594.db2.gz KZKGARZJIPOSRQ-MRVPVSSYSA-N 0 0 154.234 1.332 10 30 ADEERN CCn1c(C#N)cnc1-c1ccncc1 259211025 573858654 /nfs/dbraw/zinc/85/86/54/573858654.db2.gz ARCVTLXOXLGRQA-UHFFFAOYSA-N 0 0 198.229 1.837 10 30 ADEERN C=C[C@]1(C)C[C@H]1C(C)=O 238169450 573858681 /nfs/dbraw/zinc/85/86/81/573858681.db2.gz ZGBHCGLCYTYACX-JGVFFNPUSA-N 0 0 124.183 1.788 10 30 ADEERN CC[C@@H](C)N1C(=O)OCC[C@H]1C#N 259211268 573858754 /nfs/dbraw/zinc/85/87/54/573858754.db2.gz GFDLGNOYYHQGFI-SFYZADRCSA-N 0 0 182.223 1.519 10 30 ADEERN C=C(CCO)[C@@H]1CCSC1 258163465 573858765 /nfs/dbraw/zinc/85/87/65/573858765.db2.gz KZTRUKOPLAIXQU-MRVPVSSYSA-N 0 0 158.266 1.678 10 30 ADEERN Cc1ccc([C@H](C#N)c2ncc[nH]2)o1 259210922 573858766 /nfs/dbraw/zinc/85/87/66/573858766.db2.gz QVLYOYDYNGKSCW-QMMMGPOBSA-N 0 0 187.202 1.967 10 30 ADEERN N#Cc1ccc(NO)cc1[N+](=O)[O-] 306451862 573858791 /nfs/dbraw/zinc/85/87/91/573858791.db2.gz MHIUMAQRHLBWJC-UHFFFAOYSA-N 0 0 179.135 1.268 10 30 ADEERN CCCc1ccc(C#N)nc1 224738606 573858803 /nfs/dbraw/zinc/85/88/03/573858803.db2.gz JEAGAJKJFZFXGO-UHFFFAOYSA-N 0 0 146.193 1.906 10 30 ADEERN N#C[C@@H]1C[C@@H]1c1ccncc1 259211013 573858810 /nfs/dbraw/zinc/85/88/10/573858810.db2.gz QXBPVBDHTHPGNO-DTWKUNHWSA-N 0 0 144.177 1.709 10 30 ADEERN C=CCC[C@H](C)NCC(=O)OC(C)C 308768904 573858818 /nfs/dbraw/zinc/85/88/18/573858818.db2.gz ZNSCFBIZABATJA-JTQLQIEISA-N 0 0 199.294 1.882 10 30 ADEERN C=C(Cl)[C@H]1C[C@H]1C(C)=O 238168609 573858973 /nfs/dbraw/zinc/85/89/73/573858973.db2.gz HWGKWVOWKHFTTQ-RQJHMYQMSA-N 0 0 144.601 1.964 10 30 ADEERN C=CCN(/C(=N\C#N)SC)C1CC1 131367590 573858977 /nfs/dbraw/zinc/85/89/77/573858977.db2.gz DHJMRPBSMXEHHN-PKNBQFBNSA-N 0 0 195.291 1.837 10 30 ADEERN C=CCC1=CC(=O)C(C)(C)O1 238169462 573858978 /nfs/dbraw/zinc/85/89/78/573858978.db2.gz JEHAIOREHMNGFO-UHFFFAOYSA-N 0 0 152.193 1.824 10 30 ADEERN C=C[C@]1(C)C[C@@H](C(C)=O)C(=O)O1 238169380 573858995 /nfs/dbraw/zinc/85/89/95/573858995.db2.gz LRRKKKMUGYEOQY-IONNQARKSA-N 0 0 168.192 1.083 10 30 ADEERN CC(=O)[C@@H]1C[C@@H]1C1=CC(=O)CCC1 238168665 573859021 /nfs/dbraw/zinc/85/90/21/573859021.db2.gz OIZSFRGXJZFAJW-WDEREUQCSA-N 0 0 178.231 1.891 10 30 ADEERN C=CCONC[C@@H](C)CC(F)F 688751460 573859141 /nfs/dbraw/zinc/85/91/41/573859141.db2.gz ZREYUPVKCQWGFP-ZETCQYMHSA-N 0 0 179.210 1.985 10 30 ADEERN C=C[C@@H]([NH3+])c1cccc(C)c1C(=O)[O-] 238546138 573859143 /nfs/dbraw/zinc/85/91/43/573859143.db2.gz PZDNKHIOKGXFQE-SECBINFHSA-N 0 0 191.230 1.879 10 30 ADEERN CO[C@H]1C[C@@H](C)[C@@H](CCC=O)O1 238362529 573859147 /nfs/dbraw/zinc/85/91/47/573859147.db2.gz WSJSCIDJHOIZMR-IWSPIJDZSA-N 0 0 172.224 1.363 10 30 ADEERN O=CC/C=C\C[C@@H]1CCOC1 258156439 573859170 /nfs/dbraw/zinc/85/91/70/573859170.db2.gz KRFYRLVCZJHTQC-JKERVTFKSA-N 0 0 154.209 1.558 10 30 ADEERN C=C[C@@H](CC)CC=O 101248843 573859179 /nfs/dbraw/zinc/85/91/79/573859179.db2.gz XDKPERKVTUYLFA-ZETCQYMHSA-N 0 0 112.172 1.788 10 30 ADEERN O=C[C@@H]1O[C@H]1c1cccc(Cl)c1 238547995 573861600 /nfs/dbraw/zinc/86/16/00/573861600.db2.gz WDDPLIAZDBTERU-IUCAKERBSA-N 0 0 182.606 1.979 10 30 ADEERN Cc1cc(C)cc(C#CC=O)c1 238547994 573862342 /nfs/dbraw/zinc/86/23/42/573862342.db2.gz OTQLUQSRKZULDR-UHFFFAOYSA-N 0 0 158.200 1.854 10 30 ADEERN Cc1nc(N)c(CC#N)cc1C(F)F 238547174 573862362 /nfs/dbraw/zinc/86/23/62/573862362.db2.gz TVNVWCZXVXKUGP-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN C=CC[C@@H]1C[C@H](C(C)C)NC1=O 238168378 573861673 /nfs/dbraw/zinc/86/16/73/573861673.db2.gz LZMPWYXDYLBPQW-RKDXNWHRSA-N 0 0 167.252 1.723 10 30 ADEERN COCCCC[C@]1(C#N)CCOC1 131374953 573861703 /nfs/dbraw/zinc/86/17/03/573861703.db2.gz JITCKMBBCMOJFU-SNVBAGLBSA-N 0 0 183.251 1.733 10 30 ADEERN CC(C)=C[C@@]1(O)C[C@@H]1CC=O 238168046 573861720 /nfs/dbraw/zinc/86/17/20/573861720.db2.gz YGAVTRYKPMVONC-DTWKUNHWSA-N 0 0 154.209 1.293 10 30 ADEERN CC#CC(=O)N(C)[C@H](CC)CSC 308457879 573861749 /nfs/dbraw/zinc/86/17/49/573861749.db2.gz GOZSHKPVGGIMHV-SECBINFHSA-N 0 0 199.319 1.610 10 30 ADEERN N/C(CC(=O)c1ccccc1)=N\O 238547043 573861757 /nfs/dbraw/zinc/86/17/57/573861757.db2.gz FVHBQIBRQQCHPJ-UHFFFAOYSA-N 0 0 178.191 1.006 10 30 ADEERN COc1c(C)cc(C)cc1[C@H](N)C=O 259215873 573861768 /nfs/dbraw/zinc/86/17/68/573861768.db2.gz GQQNEGIINKJIPQ-SNVBAGLBSA-N 0 0 193.246 1.511 10 30 ADEERN CC(=O)Cc1cc(C#N)c(O)cc1O 258165645 573861817 /nfs/dbraw/zinc/86/18/17/573861817.db2.gz VIXDFBPTLXCQKT-UHFFFAOYSA-N 0 0 191.186 1.101 10 30 ADEERN COCCCC[C@@]1(C#N)CCOC1 131375162 573861820 /nfs/dbraw/zinc/86/18/20/573861820.db2.gz JITCKMBBCMOJFU-JTQLQIEISA-N 0 0 183.251 1.733 10 30 ADEERN Cc1ccc([N+](=O)[O-])cc1OCC=O 43803819 573861895 /nfs/dbraw/zinc/86/18/95/573861895.db2.gz PXUMNVZQURZNJA-UHFFFAOYSA-N 0 0 195.174 1.481 10 30 ADEERN C=C(C(N)=O)[C@@H](O)c1cccc(C)c1 238547284 573862014 /nfs/dbraw/zinc/86/20/14/573862014.db2.gz OOHSRWRAEHJXSB-SNVBAGLBSA-N 0 0 191.230 1.070 10 30 ADEERN C=CC[C@H](C)[C@H](O)CCn1ccnc1 715029075 573862103 /nfs/dbraw/zinc/86/21/03/573862103.db2.gz LCEMJVVVLQSLKP-WDEREUQCSA-N 0 0 194.278 1.846 10 30 ADEERN C=CC[C@@]1(C(N)=O)CC=CCC1 238548186 573862148 /nfs/dbraw/zinc/86/21/48/573862148.db2.gz DWUOFGSWOHJABP-SNVBAGLBSA-N 0 0 165.236 1.774 10 30 ADEERN Cc1cccc(CC[C@@](C)(O)C=O)c1 257890738 573862270 /nfs/dbraw/zinc/86/22/70/573862270.db2.gz XAWBDCLPBVJFPE-GFCCVEGCSA-N 0 0 192.258 1.878 10 30 ADEERN Cc1cccc(CC[C@](C)(O)C=O)c1 257890741 573862313 /nfs/dbraw/zinc/86/23/13/573862313.db2.gz XAWBDCLPBVJFPE-LBPRGKRZSA-N 0 0 192.258 1.878 10 30 ADEERN N#CCc1ccnn1[C@H]1CCCOC1 257890819 573861590 /nfs/dbraw/zinc/86/15/90/573861590.db2.gz XBWTWNOKCFWQFO-JTQLQIEISA-N 0 0 191.234 1.301 10 30 ADEERN N#CCCc1ccoc1 238546432 573861592 /nfs/dbraw/zinc/86/15/92/573861592.db2.gz ROHLPGSFXNHPCE-UHFFFAOYSA-N 0 0 121.139 1.736 10 30 ADEERN Cc1ccc(C#CC#CC=O)cc1 238540563 573864946 /nfs/dbraw/zinc/86/49/46/573864946.db2.gz UJLXQHUVEKJXQZ-UHFFFAOYSA-N 0 0 168.195 1.549 10 30 ADEERN N#CCNC(=O)Oc1cccc(F)c1 258975595 573864962 /nfs/dbraw/zinc/86/49/62/573864962.db2.gz DFTSUTZFJYQWGG-UHFFFAOYSA-N 0 0 194.165 1.438 10 30 ADEERN CC(C)[C@H]1C=CC(=O)CO1 238170914 573864966 /nfs/dbraw/zinc/86/49/66/573864966.db2.gz FNYCQZPWDOFANF-MRVPVSSYSA-N 0 0 140.182 1.167 10 30 ADEERN N#C[C@H](N)Cc1ccc(F)c(Cl)c1 259214713 573864972 /nfs/dbraw/zinc/86/49/72/573864972.db2.gz ZYWFSEGZQIRKDY-SSDOTTSWSA-N 0 0 198.628 1.872 10 30 ADEERN N/C(Cc1cc2ccccc2[nH]1)=N\O 238548628 573864983 /nfs/dbraw/zinc/86/49/83/573864983.db2.gz WPKSVGVKXPTXJS-UHFFFAOYSA-N 0 0 189.218 1.457 10 30 ADEERN Cc1ccc2c(c1)[C@@H](C=O)C2 258438662 573865076 /nfs/dbraw/zinc/86/50/76/573865076.db2.gz DUEAYUVCHGDOCC-SECBINFHSA-N 0 0 146.189 1.834 10 30 ADEERN CC=C(CC)C(=O)Cc1cnn(C)n1 308457220 573865083 /nfs/dbraw/zinc/86/50/83/573865083.db2.gz CCZUJWFMFKLHRG-XBXARRHUSA-N 0 0 193.250 1.283 10 30 ADEERN N#CC[C@H](C#N)NCc1ccccc1 238548506 573865196 /nfs/dbraw/zinc/86/51/96/573865196.db2.gz YJWNNCSBKSJISG-LLVKDONJSA-N 0 0 185.230 1.582 10 30 ADEERN C=CC[C@H](C)[C@H](O)Cn1cc(C)cn1 715029443 573865203 /nfs/dbraw/zinc/86/52/03/573865203.db2.gz NIBYRTSDLJJWNI-WDEREUQCSA-N 0 0 194.278 1.765 10 30 ADEERN N#Cc1cc(F)cc2c1C(=O)CC2 238540802 573865212 /nfs/dbraw/zinc/86/52/12/573865212.db2.gz PGYLAIZJDKJHCZ-UHFFFAOYSA-N 0 0 175.162 1.826 10 30 ADEERN C=CC[C@@H](C)[C@H](O)COCC1CC1 715029560 573865214 /nfs/dbraw/zinc/86/52/14/573865214.db2.gz OBEYBKYZAWREIY-MWLCHTKSSA-N 0 0 184.279 1.986 10 30 ADEERN CO[C@@](C)(C=O)c1cccc(O)c1 257891186 573865226 /nfs/dbraw/zinc/86/52/26/573865226.db2.gz NLMKWZMSDPVIMS-JTQLQIEISA-N 0 0 180.203 1.453 10 30 ADEERN C=C[C@@H](O)CCCC1(C)OCCO1 238171862 573865281 /nfs/dbraw/zinc/86/52/81/573865281.db2.gz FXFYTOIDHJSVNX-SECBINFHSA-N 0 0 186.251 1.467 10 30 ADEERN CCCNN=C(C)c1nccn1C 308457799 573865314 /nfs/dbraw/zinc/86/53/14/573865314.db2.gz GNYAUBVCRHYRQR-UHFFFAOYSA-N 0 0 180.255 1.144 10 30 ADEERN C=CCc1c(OC)cccc1C(N)=O 238364279 573865327 /nfs/dbraw/zinc/86/53/27/573865327.db2.gz PLNYMQVEPDKKLZ-UHFFFAOYSA-N 0 0 191.230 1.523 10 30 ADEERN Cc1ccc(C#CC(N)=O)c(C)c1 238540749 573865331 /nfs/dbraw/zinc/86/53/31/573865331.db2.gz MFUUECPYFJMCQW-UHFFFAOYSA-N 0 0 173.215 1.140 10 30 ADEERN Cc1ncn2c1CCC[C@@H]2CC#N 259576394 573865369 /nfs/dbraw/zinc/86/53/69/573865369.db2.gz DSZJMFYAFYRRSI-SECBINFHSA-N 0 0 175.235 1.983 10 30 ADEERN C=CC[C@H](C)[C@@]1(CO)CCCOC1 715029257 573865375 /nfs/dbraw/zinc/86/53/75/573865375.db2.gz MNYJERHMSBZNBO-WDEREUQCSA-N 0 0 184.279 1.988 10 30 ADEERN Cc1ccc(C#CC=O)s1 238540840 573865390 /nfs/dbraw/zinc/86/53/90/573865390.db2.gz BIWSXVABIYOVFZ-UHFFFAOYSA-N 0 0 150.202 1.607 10 30 ADEERN COCCCON=C(C)C(F)(F)F 308457778 573865512 /nfs/dbraw/zinc/86/55/12/573865512.db2.gz GNNVAQGQSDAZOS-UHFFFAOYSA-N 0 0 199.172 1.978 10 30 ADEERN C=C[C@]1(C)C[C@H]1C(=O)C(C)(C)O 238172051 573865541 /nfs/dbraw/zinc/86/55/41/573865541.db2.gz ISJQJTRWQLWTNJ-OIBJUYFYSA-N 0 0 168.236 1.539 10 30 ADEERN Cc1ncc(C#N)n1C[C@@H]1CCCO1 259214168 573865551 /nfs/dbraw/zinc/86/55/51/573865551.db2.gz AWADJQKYCYSVRZ-JTQLQIEISA-N 0 0 191.234 1.242 10 30 ADEERN C=C(C)CCOc1ncc(F)c(N)n1 308458149 573865560 /nfs/dbraw/zinc/86/55/60/573865560.db2.gz CIWBJVWMJGZZRZ-UHFFFAOYSA-N 0 0 197.213 1.543 10 30 ADEERN C=C[C@@]1(Cl)C[C@H]1C(C)=O 238171786 573865586 /nfs/dbraw/zinc/86/55/86/573865586.db2.gz YOPGDGAUMOQBJG-NKWVEPMBSA-N 0 0 144.601 1.759 10 30 ADEERN Cc1cc2c(cc1C#N)CCC2=O 238540412 573865601 /nfs/dbraw/zinc/86/56/01/573865601.db2.gz HDLDCIQQRLGHCA-UHFFFAOYSA-N 0 0 171.199 1.996 10 30 ADEERN CC[C@@H](C#N)[C@H](N)c1cccnc1 259214814 573865630 /nfs/dbraw/zinc/86/56/30/573865630.db2.gz DYWYXMXINQLNSY-WPRPVWTQSA-N 0 0 175.235 1.631 10 30 ADEERN C=C[C@@]1(C)C[C@H]1C(C)=O 238171711 573865711 /nfs/dbraw/zinc/86/57/11/573865711.db2.gz ZGBHCGLCYTYACX-YUMQZZPRSA-N 0 0 124.183 1.788 10 30 ADEERN CCc1ccc(N(C)CCC#N)nn1 259216137 573865739 /nfs/dbraw/zinc/86/57/39/573865739.db2.gz JDZFBBJOWHRZSE-UHFFFAOYSA-N 0 0 190.250 1.389 10 30 ADEERN C=CC[C@H](C)[C@@H](O)[C@@]1(C)CCOC1 715030240 573865759 /nfs/dbraw/zinc/86/57/59/573865759.db2.gz QCQGADSPOJGWKG-AXFHLTTASA-N 0 0 184.279 1.986 10 30 ADEERN CC(C)C[C@@]1(C#N)CCNC1=O 238170289 573865797 /nfs/dbraw/zinc/86/57/97/573865797.db2.gz ABWDCXQVUOYFPY-SECBINFHSA-N 0 0 166.224 1.062 10 30 ADEERN N/C(C[C@@H]1Cc2ccccc2N1)=N\O 238548424 573865816 /nfs/dbraw/zinc/86/58/16/573865816.db2.gz RRLIERTUQMYBCE-QMMMGPOBSA-N 0 0 191.234 1.160 10 30 ADEERN O=C[C@H]1O[C@@H]1c1cccc(Cl)c1 238549178 573865852 /nfs/dbraw/zinc/86/58/52/573865852.db2.gz WDDPLIAZDBTERU-RKDXNWHRSA-N 0 0 182.606 1.979 10 30 ADEERN Cc1[nH]nc2sc(CC#N)cc12 259576416 573865856 /nfs/dbraw/zinc/86/58/56/573865856.db2.gz DTCVEBXPGHUNFZ-UHFFFAOYSA-N 0 0 177.232 1.999 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)c1cc(C)n(C)n1 715029143 573865869 /nfs/dbraw/zinc/86/58/69/573865869.db2.gz LNVJZBGLBMKYPU-LDYMZIIASA-N 0 0 194.278 1.974 10 30 ADEERN C=CC[C@@H](C)[C@@H](O)CCn1ccnc1 715029071 573865976 /nfs/dbraw/zinc/86/59/76/573865976.db2.gz LCEMJVVVLQSLKP-MNOVXSKESA-N 0 0 194.278 1.846 10 30 ADEERN N#CCc1nccc(-c2ccccn2)n1 258975339 573866013 /nfs/dbraw/zinc/86/60/13/573866013.db2.gz AREUWJVDUWAHOS-UHFFFAOYSA-N 0 0 196.213 1.605 10 30 ADEERN C#Cc1ccc(C)cc1CO 238540311 573866019 /nfs/dbraw/zinc/86/60/19/573866019.db2.gz LSTMOFRRDCXXKX-UHFFFAOYSA-N 0 0 146.189 1.469 10 30 ADEERN N#C[C@@H](N)Cc1ccc(F)c(Cl)c1 259214718 573866194 /nfs/dbraw/zinc/86/61/94/573866194.db2.gz ZYWFSEGZQIRKDY-ZETCQYMHSA-N 0 0 198.628 1.872 10 30 ADEERN C=CC[C@@H](C)[C@@]1(CO)CCCOC1 715029254 573866234 /nfs/dbraw/zinc/86/62/34/573866234.db2.gz MNYJERHMSBZNBO-GHMZBOCLSA-N 0 0 184.279 1.988 10 30 ADEERN C=CC[N@H+]1CC[C@](C)(CC(=O)[O-])C1 259216375 573866246 /nfs/dbraw/zinc/86/62/46/573866246.db2.gz CTAFTQFMXBBRRH-SNVBAGLBSA-N 0 0 183.251 1.359 10 30 ADEERN C=CC[C@H]1C[C@@H](C(C)C)NC1=O 238161900 573866409 /nfs/dbraw/zinc/86/64/09/573866409.db2.gz LZMPWYXDYLBPQW-IUCAKERBSA-N 0 0 167.252 1.723 10 30 ADEERN C=CC[C@@H](C)[C@]1(CO)CCCOC1 715029255 573866519 /nfs/dbraw/zinc/86/65/19/573866519.db2.gz MNYJERHMSBZNBO-MNOVXSKESA-N 0 0 184.279 1.988 10 30 ADEERN O[C@H](CS)C1CCCC1 258440511 573866602 /nfs/dbraw/zinc/86/66/02/573866602.db2.gz XACRNWAHQSJXSG-SSDOTTSWSA-N 0 0 146.255 1.467 10 30 ADEERN Cn1nccc1C#Cc1ccccc1 238549049 573866653 /nfs/dbraw/zinc/86/66/53/573866653.db2.gz HFOGZSZVITUMNK-UHFFFAOYSA-N 0 0 182.226 1.820 10 30 ADEERN Cc1cccc(/C=N/C(N)=O)c1 238548719 573866774 /nfs/dbraw/zinc/86/67/74/573866774.db2.gz GDIRIFRKUQIAJQ-IZZDOVSWSA-N 0 0 162.192 1.493 10 30 ADEERN Cc1coc(C)c1C(=O)C#N 238548878 573866782 /nfs/dbraw/zinc/86/67/82/573866782.db2.gz QMGGFYCWGBKUFP-UHFFFAOYSA-N 0 0 149.149 1.603 10 30 ADEERN Cc1cc(C)cc(NN=CC(N)=O)c1 238549107 573866812 /nfs/dbraw/zinc/86/68/12/573866812.db2.gz DEEAGRWWRWHWHP-WUXMJOGZSA-N 0 0 191.234 1.186 10 30 ADEERN C=C[C@H](CO)[C@@H](O)C(C)(C)C 101441052 573866889 /nfs/dbraw/zinc/86/68/89/573866889.db2.gz LVGRTOIUMQNQFB-HTQZYQBOSA-N 0 0 158.241 1.188 10 30 ADEERN C#CC[C@H](O)C=C(C)C 238162563 573866890 /nfs/dbraw/zinc/86/68/90/573866890.db2.gz GBTJKQDIAHVSRY-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN C=CC[C@H](C)[C@H](O)[C@]1(C)CCOC1 715030246 573866940 /nfs/dbraw/zinc/86/69/40/573866940.db2.gz QCQGADSPOJGWKG-GARJFASQSA-N 0 0 184.279 1.986 10 30 ADEERN C=CC[N@H+]1CC[C@@](C)(CC(=O)[O-])C1 259216372 573866953 /nfs/dbraw/zinc/86/69/53/573866953.db2.gz CTAFTQFMXBBRRH-JTQLQIEISA-N 0 0 183.251 1.359 10 30 ADEERN C=CCN(CC)C(=O)c1cc[nH]n1 308458580 573866979 /nfs/dbraw/zinc/86/69/79/573866979.db2.gz GTOQXPHZBPOCJT-UHFFFAOYSA-N 0 0 179.223 1.058 10 30 ADEERN C[C@]12CCC(=O)C=C1[C@H](O)[C@@H]1C[C@@H]12 238540387 573866982 /nfs/dbraw/zinc/86/69/82/573866982.db2.gz WJUHHXHTHXXDQD-JZSSXWJLSA-N 0 0 178.231 1.293 10 30 ADEERN CC(C)[C@@H]1C[C@H](O)C=C[C@@]1(C)C=O 238162525 573867007 /nfs/dbraw/zinc/86/70/07/573867007.db2.gz AOJULUBMODGDJF-VWYCJHECSA-N 0 0 182.263 1.785 10 30 ADEERN N#Cc1ncn(Cc2ccsc2)n1 61842852 573867048 /nfs/dbraw/zinc/86/70/48/573867048.db2.gz DOPQCOAZPMLVIN-UHFFFAOYSA-N 0 0 190.231 1.260 10 30 ADEERN C=C(C)c1cnc2n[nH]cc2c1 238161576 573867090 /nfs/dbraw/zinc/86/70/90/573867090.db2.gz NDXHLCSIDFEYRX-UHFFFAOYSA-N 0 0 159.192 1.991 10 30 ADEERN C=CC#CC[C@H](O)C=C(C)C 238162597 573867106 /nfs/dbraw/zinc/86/71/06/573867106.db2.gz PNFQCZKYOQBXSU-JTQLQIEISA-N 0 0 150.221 1.893 10 30 ADEERN Cc1nc(N)cc(C(F)F)c1CC#N 238549179 573867132 /nfs/dbraw/zinc/86/71/32/573867132.db2.gz CTDYBHXYJKHMKE-UHFFFAOYSA-N 0 0 197.188 1.976 10 30 ADEERN CCc1nn(C)cc1/C=C(\C)C(C)=O 308458826 573867134 /nfs/dbraw/zinc/86/71/34/573867134.db2.gz YRAQTHQXZXUUNM-SOFGYWHQSA-N 0 0 192.262 1.975 10 30 ADEERN Cc1cccc(/C=N/CCO)c1 238548745 573867165 /nfs/dbraw/zinc/86/71/65/573867165.db2.gz QYHFYYBCWZWDLR-DHZHZOJOSA-N 0 0 163.220 1.406 10 30 ADEERN O[C@@H](CS)C1CCCC1 258440516 573867167 /nfs/dbraw/zinc/86/71/67/573867167.db2.gz XACRNWAHQSJXSG-ZETCQYMHSA-N 0 0 146.255 1.467 10 30 ADEERN CC(=O)[C@@H]1CCC=C[C@@H]1CC=O 238162678 573867169 /nfs/dbraw/zinc/86/71/69/573867169.db2.gz XERSOYIBPGMNOS-ZJUUUORDSA-N 0 0 166.220 1.747 10 30 ADEERN COc1ccc(F)c(NCC#N)c1 87287107 573867171 /nfs/dbraw/zinc/86/71/71/573867171.db2.gz ZLBZFPHMLYWKGN-UHFFFAOYSA-N 0 0 180.182 1.770 10 30 ADEERN C[C@](C#N)(CC#N)c1ccccc1N 259575557 573867199 /nfs/dbraw/zinc/86/71/99/573867199.db2.gz ONQFEXVVSVMHDD-LLVKDONJSA-N 0 0 185.230 1.964 10 30 ADEERN Nc1ccc2ncc(CS)n2c1 258439675 573867261 /nfs/dbraw/zinc/86/72/61/573867261.db2.gz FEDQVDWVCKCLAM-UHFFFAOYSA-N 0 0 179.248 1.346 10 30 ADEERN C=C(C)c1cnc2cc[nH]c2n1 238161608 573867286 /nfs/dbraw/zinc/86/72/86/573867286.db2.gz QCTRPRSIROZKFT-UHFFFAOYSA-N 0 0 159.192 1.991 10 30 ADEERN C=CCN(CC)C(=O)c1cocn1 308459306 573867378 /nfs/dbraw/zinc/86/73/78/573867378.db2.gz GYDZUWRKLIIQRZ-UHFFFAOYSA-N 0 0 180.207 1.323 10 30 ADEERN C#CCN(C)C(=O)CCCC1CC1 308458603 573867386 /nfs/dbraw/zinc/86/73/86/573867386.db2.gz GVEDPTUGKJFFHY-UHFFFAOYSA-N 0 0 179.263 1.658 10 30 ADEERN C[C@@](C#N)(CC#N)c1ccccc1N 259575561 573867391 /nfs/dbraw/zinc/86/73/91/573867391.db2.gz ONQFEXVVSVMHDD-NSHDSACASA-N 0 0 185.230 1.964 10 30 ADEERN N#CCc1nccc2c[nH]nc12 238551385 573876372 /nfs/dbraw/zinc/87/63/72/573876372.db2.gz IFSKCWLVJWOVGG-UHFFFAOYSA-N 0 0 158.164 1.024 10 30 ADEERN N#CCC(=O)N[C@@H]1CCC12CCCC2 335806345 573876384 /nfs/dbraw/zinc/87/63/84/573876384.db2.gz GSTPLLSMBKSBQY-SECBINFHSA-N 0 0 192.262 1.739 10 30 ADEERN N#Cc1c(-c2cnco2)csc1N 259624672 573876400 /nfs/dbraw/zinc/87/64/00/573876400.db2.gz HNLFAEIDKMAFSZ-UHFFFAOYSA-N 0 0 191.215 1.857 10 30 ADEERN O=C[C@]1(Cl)CC=CCC1 238555882 573876435 /nfs/dbraw/zinc/87/64/35/573876435.db2.gz ZKCPVEUBOQLCLI-ZETCQYMHSA-N 0 0 144.601 1.903 10 30 ADEERN N#CCc1nccc2ccncc12 238551346 573876440 /nfs/dbraw/zinc/87/64/40/573876440.db2.gz XBJSYFPNWBXXGA-UHFFFAOYSA-N 0 0 169.187 1.696 10 30 ADEERN C[C@H](C#N)NC(=O)NC1CCCC1 87312164 573875743 /nfs/dbraw/zinc/87/57/43/573875743.db2.gz IXNFAZPPJZQEFP-SSDOTTSWSA-N 0 0 181.239 1.140 10 30 ADEERN C=CC[C@@H](C)[N@@H+]1CCC[C@H](C(=O)[O-])C1 715038340 573875746 /nfs/dbraw/zinc/87/57/46/573875746.db2.gz UZWIVZYJLMMAEX-ZJUUUORDSA-N 0 0 197.278 1.748 10 30 ADEERN C#CC[C@H](CC)NC(=S)NCCC 393567502 573875749 /nfs/dbraw/zinc/87/57/49/573875749.db2.gz VYXLOLMWSWXPLZ-VIFPVBQESA-N 0 0 198.335 1.662 10 30 ADEERN Cc1ccc([C@@H]2O[C@H]2/C=C\CO)cc1 308460374 573875836 /nfs/dbraw/zinc/87/58/36/573875836.db2.gz BMRCTZVITFEKLL-KRURLVKSSA-N 0 0 190.242 1.983 10 30 ADEERN N#Cc1cc([N+](=O)[O-])ncc1C(F)F 238555961 573875902 /nfs/dbraw/zinc/87/59/02/573875902.db2.gz GZZAMAGYYSNOSO-UHFFFAOYSA-N 0 0 199.116 1.799 10 30 ADEERN Cc1ccnn1CCCC#N 79986074 573875937 /nfs/dbraw/zinc/87/59/37/573875937.db2.gz QRYCOIYDFHHUFX-UHFFFAOYSA-N 0 0 149.197 1.495 10 30 ADEERN C#CCCCOC(=O)/C=C\COC 308460301 573875972 /nfs/dbraw/zinc/87/59/72/573875972.db2.gz HDVKFVHDVQXGOU-SREVYHEPSA-N 0 0 182.219 1.146 10 30 ADEERN Cn1cncc1[C@H]1CCC[C@H](C#N)N1 259624602 573876079 /nfs/dbraw/zinc/87/60/79/573876079.db2.gz HLQXOBFKMSRORP-RKDXNWHRSA-N 0 0 190.250 1.127 10 30 ADEERN C=CC[C@H](C)[C@@]1(O)COC[C@@H]1CC 715036614 573876084 /nfs/dbraw/zinc/87/60/84/573876084.db2.gz OEKJIDAPJBQUEV-DCAQKATOSA-N 0 0 184.279 1.986 10 30 ADEERN Cc1ccn(CCCC#N)n1 79985996 573876109 /nfs/dbraw/zinc/87/61/09/573876109.db2.gz YQPIMKGLSGRGRZ-UHFFFAOYSA-N 0 0 149.197 1.495 10 30 ADEERN N#CCc1cc2oncc2cn1 238552188 573876128 /nfs/dbraw/zinc/87/61/28/573876128.db2.gz ATGQVCJIUGDWBV-UHFFFAOYSA-N 0 0 159.148 1.289 10 30 ADEERN C=C[C@@H]([NH3+])c1cccc(C(=O)[O-])c1C 238551880 573876133 /nfs/dbraw/zinc/87/61/33/573876133.db2.gz MZWUMXNEQFTALA-SNVBAGLBSA-N 0 0 191.230 1.879 10 30 ADEERN Cc1ccc(C(=O)[C@H](N)C#N)cc1 238551902 573876147 /nfs/dbraw/zinc/87/61/47/573876147.db2.gz ZDFFRWKOLVBYBU-SECBINFHSA-N 0 0 174.203 1.029 10 30 ADEERN C=CC[C@H](C)[C@@H](O)[C@H](CC)OC 715036630 573876208 /nfs/dbraw/zinc/87/62/08/573876208.db2.gz OKUWSFWLTCIDSQ-LPEHRKFASA-N 0 0 172.268 1.985 10 30 ADEERN C#CC[C@@H](O)c1ccnc(C)c1 235757605 573876214 /nfs/dbraw/zinc/87/62/14/573876214.db2.gz BRMYIJWPGKAUID-SNVBAGLBSA-N 0 0 161.204 1.447 10 30 ADEERN C=C(CC)COC(=O)[C@@H](CC)OC 308460399 573876228 /nfs/dbraw/zinc/87/62/28/573876228.db2.gz HHAZAXGMRXSFSZ-SECBINFHSA-N 0 0 186.251 1.921 10 30 ADEERN N#CCc1ncnc2cc[nH]c12 238551533 573876234 /nfs/dbraw/zinc/87/62/34/573876234.db2.gz XJILWCQJMJIVLT-UHFFFAOYSA-N 0 0 158.164 1.024 10 30 ADEERN O=C[C@@H]1COc2cccc(F)c21 238552179 573876245 /nfs/dbraw/zinc/87/62/45/573876245.db2.gz ZDRUTEIKAAEGEZ-ZCFIWIBFSA-N 0 0 166.151 1.501 10 30 ADEERN CC(C)C(C(=O)NCCC#N)C(C)C 308459672 573876253 /nfs/dbraw/zinc/87/62/53/573876253.db2.gz FUGNBGZHXBAHDZ-UHFFFAOYSA-N 0 0 196.294 1.944 10 30 ADEERN O=C[C@H]1C[C@@H](C=O)c2c(F)cccc21 238552475 573876257 /nfs/dbraw/zinc/87/62/57/573876257.db2.gz VPGFAIBYFRJHEB-SFYZADRCSA-N 0 0 192.189 1.794 10 30 ADEERN C=CC[C@H](C)[C@@H](O)c1ccncn1 715037722 573876262 /nfs/dbraw/zinc/87/62/62/573876262.db2.gz SVGWWTSKNILPKS-WCBMZHEXSA-N 0 0 178.235 1.722 10 30 ADEERN C=CC[C@@H](C)Nc1ccn(C)n1 715040752 573876305 /nfs/dbraw/zinc/87/63/05/573876305.db2.gz SHMZLBNVJZLHBW-MRVPVSSYSA-N 0 0 165.240 1.797 10 30 ADEERN C[C@@H](F)CCS 80024789 573876325 /nfs/dbraw/zinc/87/63/25/573876325.db2.gz NLGFTMCYBGRNBV-SCSAIBSYSA-N 0 0 108.181 1.664 10 30 ADEERN C=C[C@@H](O)c1ccnc(C)c1 235757559 573876355 /nfs/dbraw/zinc/87/63/55/573876355.db2.gz FHMPDQNLSIZKSO-SECBINFHSA-N 0 0 149.193 1.609 10 30 ADEERN O=CC[C@@]1(F)CCCC(=O)C1 238551300 573878016 /nfs/dbraw/zinc/87/80/16/573878016.db2.gz WSKHQYBYYVKVAY-QMMMGPOBSA-N 0 0 158.172 1.427 10 30 ADEERN Cn1ccc2ccc(C#N)nc21 238551778 573878138 /nfs/dbraw/zinc/87/81/38/573878138.db2.gz XXFDTLAKQRMBJG-UHFFFAOYSA-N 0 0 157.176 1.445 10 30 ADEERN C=C(C)[C@@H](O)CC#CCC 238176585 573878198 /nfs/dbraw/zinc/87/81/98/573878198.db2.gz PBLMISPMKUKJFU-VIFPVBQESA-N 0 0 138.210 1.727 10 30 ADEERN N#CCN1Cc2cccc(F)c2C1=O 238551314 573878200 /nfs/dbraw/zinc/87/82/00/573878200.db2.gz OUFNOHUFBYXTCZ-UHFFFAOYSA-N 0 0 190.177 1.305 10 30 ADEERN C[C@@H]1O[C@H]1c1ccc[nH]1 259217274 573878226 /nfs/dbraw/zinc/87/82/26/573878226.db2.gz IZTFVFQWVYHEBO-CAHLUQPWSA-N 0 0 123.155 1.475 10 30 ADEERN CC(C)[C@@H]1NC(=O)N[C@H](C#N)C1(C)C 238165495 573878293 /nfs/dbraw/zinc/87/82/93/573878293.db2.gz FXNCYRLSIQWBLW-SFYZADRCSA-N 0 0 195.266 1.242 10 30 ADEERN C[C@@H](C#N)NC(=O)NC1CCCC1 87312163 573878319 /nfs/dbraw/zinc/87/83/19/573878319.db2.gz IXNFAZPPJZQEFP-ZETCQYMHSA-N 0 0 181.239 1.140 10 30 ADEERN C[NH2+][C@@H](C)C(C)(C)C#N 259578822 573878327 /nfs/dbraw/zinc/87/83/27/573878327.db2.gz XBYNUXNXHAWOBI-LURJTMIESA-N 0 0 126.203 1.144 10 30 ADEERN N#Cc1ccc(Cl)[nH]c1=S 306755124 573878342 /nfs/dbraw/zinc/87/83/42/573878342.db2.gz NEVAWECYKALEOX-UHFFFAOYSA-N 0 0 170.624 1.895 10 30 ADEERN CCC#CC[C@H](O)[C@H](O)CC#CCC 238176705 573878376 /nfs/dbraw/zinc/87/83/76/573878376.db2.gz GQRARUTVLJHVEA-TXEJJXNPSA-N 0 0 194.274 1.315 10 30 ADEERN C/C(=C1/CCCC1=O)[C@H](C)CO 205519308 573878385 /nfs/dbraw/zinc/87/83/85/573878385.db2.gz UWWMHBQVXDAZHM-BDGYDECCSA-N 0 0 168.236 1.684 10 30 ADEERN C[N@@H+]1CCC[C@@H](c2cc(C#N)no2)C1 259217542 573878405 /nfs/dbraw/zinc/87/84/05/573878405.db2.gz JDBABGQBNJVJCJ-MRVPVSSYSA-N 0 0 191.234 1.355 10 30 ADEERN CN(CC#N)C(=O)NC1CCCC1 87312180 573878425 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573886139 /nfs/dbraw/zinc/88/61/39/573886139.db2.gz GWWCHMCOCQGDRW-UWVGGRQHSA-N 0 0 184.279 1.414 10 30 ADEERN N#Cc1ccn2cncc2c1Cl 238560718 573886151 /nfs/dbraw/zinc/88/61/51/573886151.db2.gz RWKFZUUJLJRYKI-UHFFFAOYSA-N 0 0 177.594 1.859 10 30 ADEERN C=C[C@H]1CC[C@@H](C(F)(F)F)N1 238554850 573886202 /nfs/dbraw/zinc/88/62/02/573886202.db2.gz LLSPJPSAGXMGLA-WDSKDSINSA-N 0 0 165.158 1.855 10 30 ADEERN Cc1cn2cnc(C#N)c2o1 238554590 573886235 /nfs/dbraw/zinc/88/62/35/573886235.db2.gz OSELIOHIKFRSOJ-UHFFFAOYSA-N 0 0 147.137 1.107 10 30 ADEERN O=C1CC[C@H]([C@@H]2CC=CC2=O)C1 222768695 573886262 /nfs/dbraw/zinc/88/62/62/573886262.db2.gz MHSBSTQMCYELJE-CBAPKCEASA-N 0 0 164.204 1.501 10 30 ADEERN N#C[C@@H]1C(=O)NC(=N)C12CCCCC2 238560606 573886301 /nfs/dbraw/zinc/88/63/01/573886301.db2.gz OGFQDVCWBNOJFT-SSDOTTSWSA-N 0 0 191.234 1.184 10 30 ADEERN CC1(C)CC(=O)C[C@@H]1C#N 238180088 573886332 /nfs/dbraw/zinc/88/63/32/573886332.db2.gz JZGGJGRMJKUKLF-ZCFIWIBFSA-N 0 0 137.182 1.515 10 30 ADEERN 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/nfs/dbraw/zinc/89/12/40/573891240.db2.gz APXXVUSUYKFBLK-WCBMZHEXSA-N 0 0 184.235 1.672 10 30 ADEERN CNC(=O)[C@@H](C)/N=C/C(C)(C)C 144977538 573891282 /nfs/dbraw/zinc/89/12/82/573891282.db2.gz PDONUJLASZCICA-PKTIUJEHSA-N 0 0 170.256 1.238 10 30 ADEERN N#C[C@H]1CCCc2ncncc21 238562704 573891302 /nfs/dbraw/zinc/89/13/02/573891302.db2.gz IOVIKXBQGYWHPF-SSDOTTSWSA-N 0 0 159.192 1.420 10 30 ADEERN CO[C@@]1(CC=O)CCCOCC1 257894685 573891318 /nfs/dbraw/zinc/89/13/18/573891318.db2.gz NWYZGNBNNZOEHH-SECBINFHSA-N 0 0 172.224 1.161 10 30 ADEERN CC(C)C#CCC[C@@H]1COC(=O)N1 238181218 573891373 /nfs/dbraw/zinc/89/13/73/573891373.db2.gz XYMYKJLDQGNNGL-SECBINFHSA-N 0 0 181.235 1.534 10 30 ADEERN C[C@H](Nc1ccnc(C#N)c1)[C@@H](C)O 306352362 573891428 /nfs/dbraw/zinc/89/14/28/573891428.db2.gz AESDJOJIZKIUPR-JGVFFNPUSA-N 0 0 191.234 1.134 10 30 ADEERN N#C[C@H](c1cc[nH]c1)c1ccc[nH]1 259221709 573891446 /nfs/dbraw/zinc/89/14/46/573891446.db2.gz RMRHXCNZGWIESI-SECBINFHSA-N 0 0 171.203 1.998 10 30 ADEERN COc1ccccc1CNCS 258988764 573898658 /nfs/dbraw/zinc/89/86/58/573898658.db2.gz XIFDLGRULZQHME-UHFFFAOYSA-N 0 0 183.276 1.672 10 30 ADEERN N#Cc1ccc(NC2CC(O)C2)cc1 84443482 573898754 /nfs/dbraw/zinc/89/87/54/573898754.db2.gz UZJUWFHWRLJNFF-UHFFFAOYSA-N 0 0 188.230 1.493 10 30 ADEERN N#C[C@H]1CCC[C@@H]1C=O 80405382 573898755 /nfs/dbraw/zinc/89/87/55/573898755.db2.gz FIADXQPEFMYIGT-RNFRBKRXSA-N 0 0 123.155 1.125 10 30 ADEERN CN(CC=O)c1c[nH]c2ccccc12 258989842 573898778 /nfs/dbraw/zinc/89/87/78/573898778.db2.gz YYLXPCBLIYQPPM-UHFFFAOYSA-N 0 0 188.230 1.803 10 30 ADEERN CC(C)C(=O)[C@H](C#N)c1ccccn1 84450996 573898824 /nfs/dbraw/zinc/89/88/24/573898824.db2.gz OAGOFJMGWKTPHN-SECBINFHSA-N 0 0 188.230 1.914 10 30 ADEERN Cn1ccnc1[C@H](C#N)c1ccccn1 258990854 573898840 /nfs/dbraw/zinc/89/88/40/573898840.db2.gz AQFOGJGQVGZZLB-SECBINFHSA-N 0 0 198.229 1.471 10 30 ADEERN C=CC[C@@H]1OC(C)(C)O[C@@H]1O 238189551 573898847 /nfs/dbraw/zinc/89/88/47/573898847.db2.gz IFUBMYIRLFITHX-BQBZGAKWSA-N 0 0 158.197 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/nfs/dbraw/zinc/89/91/54/573899154.db2.gz HMNPBXUFVMCEOD-DTWKUNHWSA-N 0 0 185.267 1.350 10 30 ADEERN CC1(C)O[C@H]1C1=C(O)CCC1=O 238189931 573899196 /nfs/dbraw/zinc/89/91/96/573899196.db2.gz VFDGZNZMAOWCPL-QMMMGPOBSA-N 0 0 168.192 1.339 10 30 ADEERN Cc1ccccc1[C@H](O)CC=O 80399193 573899205 /nfs/dbraw/zinc/89/92/05/573899205.db2.gz OLJLRYJWKRCWHB-SNVBAGLBSA-N 0 0 164.204 1.617 10 30 ADEERN CC(C)C(=O)[C@H](C#N)c1ccncc1 84451004 573899215 /nfs/dbraw/zinc/89/92/15/573899215.db2.gz WHCDBSYJGXABTE-SNVBAGLBSA-N 0 0 188.230 1.914 10 30 ADEERN Cc1ccccc1Cc1nc(C#N)no1 259578728 573899222 /nfs/dbraw/zinc/89/92/22/573899222.db2.gz KBLOINKUUJYQSR-UHFFFAOYSA-N 0 0 199.213 1.841 10 30 ADEERN COc1ccc(C)cc1[C@@H](N)C=O 259224667 573899232 /nfs/dbraw/zinc/89/92/32/573899232.db2.gz HAIZPCBKPQQNNE-VIFPVBQESA-N 0 0 179.219 1.202 10 30 ADEERN CO[C@@](C)(C#N)C1(C)CC1 87368893 573899235 /nfs/dbraw/zinc/89/92/35/573899235.db2.gz ZBFWOMXBBIRMMT-QMMMGPOBSA-N 0 0 139.198 1.715 10 30 ADEERN O=CC/C=C\c1ccncc1 258174966 573899237 /nfs/dbraw/zinc/89/92/37/573899237.db2.gz LQZQECUUSUWLDG-IWQZZHSRSA-N 0 0 147.177 1.684 10 30 ADEERN O=C(c1ccc(Cl)s1)[C@@H]1CO1 259228039 573899259 /nfs/dbraw/zinc/89/92/59/573899259.db2.gz OQQOFGQTLACSEC-BYPYZUCNSA-N 0 0 188.635 1.983 10 30 ADEERN C[C@@H](C#N)[C@@](C)(O)C1(C)CC1 87369160 573899363 /nfs/dbraw/zinc/89/93/63/573899363.db2.gz GYXKJSKMRXIICL-IONNQARKSA-N 0 0 153.225 1.697 10 30 ADEERN C=C[C@@H](O)C1=CC(=O)C(C)(C)C1 238190081 573899366 /nfs/dbraw/zinc/89/93/66/573899366.db2.gz IYBZATZRPKEGII-MRVPVSSYSA-N 0 0 166.220 1.459 10 30 ADEERN Cc1nn(C(C)C)c(C)c1C#N 258443465 573899378 /nfs/dbraw/zinc/89/93/78/573899378.db2.gz FGXHTZZAFMMGSQ-UHFFFAOYSA-N 0 0 163.224 1.953 10 30 ADEERN C=C[C@@H](C=O)NC(=O)OC(C)(C)C 238189309 573899399 /nfs/dbraw/zinc/89/93/99/573899399.db2.gz CEYSJJOPVPTKIE-ZETCQYMHSA-N 0 0 185.223 1.265 10 30 ADEERN N#C[C@H](C(=O)C1CC1)c1ccncc1 84449855 573899415 /nfs/dbraw/zinc/89/94/15/573899415.db2.gz PQGMACYLOHCVPP-JTQLQIEISA-N 0 0 186.214 1.668 10 30 ADEERN CC(C)CC(=O)C1(C#N)CC1 259229740 573901015 /nfs/dbraw/zinc/90/10/15/573901015.db2.gz QRNUZHYMTNYOHK-UHFFFAOYSA-N 0 0 151.209 1.905 10 30 ADEERN CC1([C@](C)(O)CC#N)CC1 87369135 573901043 /nfs/dbraw/zinc/90/10/43/573901043.db2.gz FKMPJIXQLJYNEX-MRVPVSSYSA-N 0 0 139.198 1.451 10 30 ADEERN CCn1c(C#N)cnc1-c1cnco1 259231675 573901053 /nfs/dbraw/zinc/90/10/53/573901053.db2.gz CDMOOQCTYHWSCU-UHFFFAOYSA-N 0 0 188.190 1.430 10 30 ADEERN C=C[C@H](O)CC#CCC 238175625 573901156 /nfs/dbraw/zinc/90/11/56/573901156.db2.gz QFVCPWRWPKBLNR-QMMMGPOBSA-N 0 0 124.183 1.337 10 30 ADEERN C=CC[C@@H](O)[C@@H]1OC1(C)C 238190624 573901230 /nfs/dbraw/zinc/90/12/30/573901230.db2.gz GBAGUJWHKBFVGD-RQJHMYQMSA-N 0 0 142.198 1.101 10 30 ADEERN CC(C)(O)[C@H]1CC[C@]1(C)C=O 238190978 573901236 /nfs/dbraw/zinc/90/12/36/573901236.db2.gz SFMLTPRQXXSEBP-VXNVDRBHSA-N 0 0 156.225 1.373 10 30 ADEERN CN(C)[C@](C)(C#N)C1(C)CC1 87366448 573901249 /nfs/dbraw/zinc/90/12/49/573901249.db2.gz YLUUXXQPDTWBBC-SECBINFHSA-N 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LUCBXPCLWJFUFS-SNVBAGLBSA-N 0 0 190.283 1.327 10 30 ADEERN C=C[C@H](C)[NH2+]Cc1[nH]ccc1C(=O)[O-] 308461273 573901448 /nfs/dbraw/zinc/90/14/48/573901448.db2.gz GINSVUJTQJYBLJ-ZETCQYMHSA-N 0 0 194.234 1.377 10 30 ADEERN CC[C@@H](C#N)N(CC)C[C@@H](C)C#N 44427821 573901452 /nfs/dbraw/zinc/90/14/52/573901452.db2.gz STBJTQQBRCAROO-UWVGGRQHSA-N 0 0 179.267 1.770 10 30 ADEERN CC[C@H](C#N)N(CC)C[C@@H](C)C#N 44427822 573901473 /nfs/dbraw/zinc/90/14/73/573901473.db2.gz STBJTQQBRCAROO-VHSXEESVSA-N 0 0 179.267 1.770 10 30 ADEERN C[C@@H](C=NO)[C@H](O)c1ccccc1 393569522 573901492 /nfs/dbraw/zinc/90/14/92/573901492.db2.gz TUORLSBLOKPBRK-WPRPVWTQSA-N 0 0 179.219 1.816 10 30 ADEERN CN[C@@H](S)c1ccc[nH]1 259225259 573901493 /nfs/dbraw/zinc/90/14/93/573901493.db2.gz GGXDLXZUGZXIIQ-LURJTMIESA-N 0 0 142.227 1.163 10 30 ADEERN CC(C)CCN1C(=O)C[C@@H](C#N)[C@H]1C 259225163 573901504 /nfs/dbraw/zinc/90/15/04/573901504.db2.gz DEFISMAEJVQKLK-ZJUUUORDSA-N 0 0 194.278 1.793 10 30 ADEERN CSC(=NC#N)N1CC[C@H](C)[C@H]1C 380706990 573901567 /nfs/dbraw/zinc/90/15/67/573901567.db2.gz BCOGVTCGQZQRIA-JGVFFNPUSA-N 0 0 197.307 1.917 10 30 ADEERN C=C(C)[C@H](O)CC#CCC 238175584 573901598 /nfs/dbraw/zinc/90/15/98/573901598.db2.gz PBLMISPMKUKJFU-SECBINFHSA-N 0 0 138.210 1.727 10 30 ADEERN N#C[C@@H]1CCCN1Cc1nccs1 87376717 573901621 /nfs/dbraw/zinc/90/16/21/573901621.db2.gz DXLCXWXPQYCGGS-QMMMGPOBSA-N 0 0 193.275 1.631 10 30 ADEERN CC[C@@H](C)N1C(=O)C[C@H](C#N)C1(C)C 259230790 573901622 /nfs/dbraw/zinc/90/16/22/573901622.db2.gz KYCMEHYVMBWFNC-RKDXNWHRSA-N 0 0 194.278 1.936 10 30 ADEERN CCC(=O)C(C)=C=CCO 238190694 573901644 /nfs/dbraw/zinc/90/16/44/573901644.db2.gz KJWDAAMJWHYCRC-UHFFFAOYSA-N 0 0 140.182 1.059 10 30 ADEERN C=CC[C@@H](C)n1nnc(N)c1C 642820833 573901697 /nfs/dbraw/zinc/90/16/97/573901697.db2.gz FBTOJPVTXHNHJZ-ZCFIWIBFSA-N 0 0 166.228 1.306 10 30 ADEERN Cc1nc(C(=O)N[C@H](C)C#N)cs1 84558709 573906916 /nfs/dbraw/zinc/90/69/16/573906916.db2.gz GEYXAYGDTOKCEY-RXMQYKEDSA-N 0 0 195.247 1.093 10 30 ADEERN 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1.446 10 30 ADEERN C[C@@](O)(CC=O)c1ccc(F)cc1 84996525 573940940 /nfs/dbraw/zinc/94/09/40/573940940.db2.gz IYSVQPBVMVQXIS-SNVBAGLBSA-N 0 0 182.194 1.622 10 30 ADEERN C=C[C@H](CCO)[C@@H]1CC[C@@](C)(O)[C@H]1C 308467615 573940970 /nfs/dbraw/zinc/94/09/70/573940970.db2.gz HYZOJNOYHNZUPV-IRCOFANPSA-N 0 0 198.306 1.968 10 30 ADEERN C[C@@H]1CC(=O)C[C@H](C#N)C1 222811310 573940974 /nfs/dbraw/zinc/94/09/74/573940974.db2.gz SAYRLMPILVJAOY-NKWVEPMBSA-N 0 0 137.182 1.515 10 30 ADEERN O=C[C@@H](O)c1cccc2cnccc12 84991256 573941088 /nfs/dbraw/zinc/94/10/88/573941088.db2.gz NKOXZUCYTUIASC-LLVKDONJSA-N 0 0 187.198 1.467 10 30 ADEERN Cc1ccccc1C[C@](C)(O)CC=O 84996016 573941118 /nfs/dbraw/zinc/94/11/18/573941118.db2.gz OMRQIRMAWDOZCB-GFCCVEGCSA-N 0 0 192.258 1.878 10 30 ADEERN Cc1ccc(Cn2cc(C#N)cn2)o1 306198345 573941146 /nfs/dbraw/zinc/94/11/46/573941146.db2.gz YKMWJWNXVLUVAO-UHFFFAOYSA-N 0 0 187.202 1.705 10 30 ADEERN C[C@H]1CC(=O)C[C@H](C#N)C1 222811242 573941149 /nfs/dbraw/zinc/94/11/49/573941149.db2.gz SAYRLMPILVJAOY-RNFRBKRXSA-N 0 0 137.182 1.515 10 30 ADEERN C=C[C@H](NN)c1sc(C)nc1C 235831619 573941157 /nfs/dbraw/zinc/94/11/57/573941157.db2.gz YTNOKOVLJMLKEK-ZETCQYMHSA-N 0 0 183.280 1.450 10 30 ADEERN COc1cc(C#N)cc([C@H](C)O)c1O 258184286 573941163 /nfs/dbraw/zinc/94/11/63/573941163.db2.gz WUVSFUJBJNTMQC-LURJTMIESA-N 0 0 193.202 1.326 10 30 ADEERN O=C[C@H](O)c1cccc2cnccc12 84991258 573941166 /nfs/dbraw/zinc/94/11/66/573941166.db2.gz NKOXZUCYTUIASC-NSHDSACASA-N 0 0 187.198 1.467 10 30 ADEERN Cc1ccc2c(c1)C[C@@H](CC=O)O2 257906905 573941178 /nfs/dbraw/zinc/94/11/78/573941178.db2.gz BBSAAUJTPHDKFD-SNVBAGLBSA-N 0 0 176.215 1.888 10 30 ADEERN O=C[C@@H](O)Cc1cccc(F)c1F 84990884 573941303 /nfs/dbraw/zinc/94/13/03/573941303.db2.gz ZYFCPUWOTKGYPJ-ZETCQYMHSA-N 0 0 186.157 1.067 10 30 ADEERN Cc1ccccc1[C@@H](O)C=O 84991224 573941307 /nfs/dbraw/zinc/94/13/07/573941307.db2.gz CQETXUXIAMCNFM-VIFPVBQESA-N 0 0 150.177 1.227 10 30 ADEERN Cc1cc([C@](C)(O)CC=O)ccc1F 84996580 573941332 /nfs/dbraw/zinc/94/13/32/573941332.db2.gz LVALWUDKJCHYJA-LLVKDONJSA-N 0 0 196.221 1.931 10 30 ADEERN Cc1ccc(F)cc1[C@](C)(O)CC=O 84996575 573941359 /nfs/dbraw/zinc/94/13/59/573941359.db2.gz YOSSAAPHPAVRGW-LLVKDONJSA-N 0 0 196.221 1.931 10 30 ADEERN O=C[C@]12CCC[C@H](O)[C@H]1CCC2 222818087 573941368 /nfs/dbraw/zinc/94/13/68/573941368.db2.gz WBBCBFAKNZNGIE-UTLUCORTSA-N 0 0 168.236 1.517 10 30 ADEERN C[C@@H](C#N)Oc1cccnc1F 87542348 573941376 /nfs/dbraw/zinc/94/13/76/573941376.db2.gz PATCXTPUSODYMP-LURJTMIESA-N 0 0 166.155 1.512 10 30 ADEERN COc1cccc2cnc(CC=O)n12 258184135 573941383 /nfs/dbraw/zinc/94/13/83/573941383.db2.gz IOPLIVYLDVYLFC-UHFFFAOYSA-N 0 0 190.202 1.084 10 30 ADEERN C=C1OC(=C)[C@H]2CCC1C2=O 238215119 573941387 /nfs/dbraw/zinc/94/13/87/573941387.db2.gz NPGFGAPJGYFUPR-SSDOTTSWSA-N 0 0 150.177 1.783 10 30 ADEERN C[C@](O)(CC=O)c1ccc(F)cc1 84996527 573941392 /nfs/dbraw/zinc/94/13/92/573941392.db2.gz IYSVQPBVMVQXIS-JTQLQIEISA-N 0 0 182.194 1.622 10 30 ADEERN CC(C)[C@H](C#N)[C@@H](C)O 238214761 573941393 /nfs/dbraw/zinc/94/13/93/573941393.db2.gz XCTAAIAUXGAYPI-RQJHMYQMSA-N 0 0 127.187 1.163 10 30 ADEERN O=C[C@@H](O)c1c(F)cccc1F 84990936 573941398 /nfs/dbraw/zinc/94/13/98/573941398.db2.gz QXBNGHQOXVZELB-SSDOTTSWSA-N 0 0 172.130 1.197 10 30 ADEERN C#CCCOc1cccnc1F 87542351 573941408 /nfs/dbraw/zinc/94/14/08/573941408.db2.gz FJMDFIXNBZXAJF-UHFFFAOYSA-N 0 0 165.167 1.623 10 30 ADEERN CCCC1C(=O)C(=O)CC1OC 238200788 573941409 /nfs/dbraw/zinc/94/14/09/573941409.db2.gz NKEJRIVBBYFOPK-ZETCQYMHSA-N 0 0 170.208 1.021 10 30 ADEERN CCCCC#CC1=C(C)[C@@H](O)CC1=O 238214683 573941422 /nfs/dbraw/zinc/94/14/22/573941422.db2.gz LTZUPYIBTQAGHD-NSHDSACASA-N 0 0 192.258 1.830 10 30 ADEERN C[C@@](O)(CC=O)c1cccc(F)c1 84996529 573941516 /nfs/dbraw/zinc/94/15/16/573941516.db2.gz OMBUHHVSZOOZPQ-SNVBAGLBSA-N 0 0 182.194 1.622 10 30 ADEERN N#CCC(=O)NC[C@@H]1C[C@H]2CC[C@@H]1C2 223576900 573941534 /nfs/dbraw/zinc/94/15/34/573941534.db2.gz ATZFSLLMDPUVBK-AEJSXWLSSA-N 0 0 192.262 1.452 10 30 ADEERN Cc1ccc(F)cc1[C@@](C)(O)CC=O 84996577 573941536 /nfs/dbraw/zinc/94/15/36/573941536.db2.gz YOSSAAPHPAVRGW-NSHDSACASA-N 0 0 196.221 1.931 10 30 ADEERN CC[C@@H](C#N)NC(=O)/C=C\C(C)C 308467498 573941569 /nfs/dbraw/zinc/94/15/69/573941569.db2.gz JLHKOFRBLBGJCO-UDIARPCQSA-N 0 0 180.251 1.617 10 30 ADEERN Cc1ccoc1CN(C)[C@@H](C)C#N 306380552 573941618 /nfs/dbraw/zinc/94/16/18/573941618.db2.gz QWJVIWFXUPMWDU-VIFPVBQESA-N 0 0 178.235 1.932 10 30 ADEERN CC(C)[C@H](C#N)[C@H](C)O 238214787 573941636 /nfs/dbraw/zinc/94/16/36/573941636.db2.gz XCTAAIAUXGAYPI-BQBZGAKWSA-N 0 0 127.187 1.163 10 30 ADEERN C=CCNC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C 716473675 573941658 /nfs/dbraw/zinc/94/16/58/573941658.db2.gz AJHKAXMSYCTWBC-SGIHWFKDSA-N 0 0 179.263 1.581 10 30 ADEERN O=C[C@H](O)CCc1cccs1 84990742 573941696 /nfs/dbraw/zinc/94/16/96/573941696.db2.gz ANFYPKFXKLNBMU-SSDOTTSWSA-N 0 0 170.233 1.241 10 30 ADEERN CC(C)O[C@H]1C=CC(=O)C1 238201136 573941712 /nfs/dbraw/zinc/94/17/12/573941712.db2.gz XYDPFMOULWYENJ-QMMMGPOBSA-N 0 0 140.182 1.309 10 30 ADEERN CC[C@H](C#N)Oc1cccnc1F 87542399 573941716 /nfs/dbraw/zinc/94/17/16/573941716.db2.gz NCCYRTIHAKBMRX-SSDOTTSWSA-N 0 0 180.182 1.902 10 30 ADEERN CCC[C@@H](C)C[C@@H](O)C=O 84990968 573941739 /nfs/dbraw/zinc/94/17/39/573941739.db2.gz IPLMAYLUVIISRC-HTQZYQBOSA-N 0 0 144.214 1.373 10 30 ADEERN Cc1ccc(C)c(C[C@@H](O)C=O)c1 84991027 573941746 /nfs/dbraw/zinc/94/17/46/573941746.db2.gz TYIWYUZBZDCXJO-LLVKDONJSA-N 0 0 178.231 1.406 10 30 ADEERN CN(CC#N)C(=O)[C@H]1C[C@H]2CC[C@@H]1C2 45049278 573941779 /nfs/dbraw/zinc/94/17/79/573941779.db2.gz VRLRBMHTWJYWHA-AEJSXWLSSA-N 0 0 192.262 1.405 10 30 ADEERN CCCC[C@](C)(O)CC=O 84995955 573941795 /nfs/dbraw/zinc/94/17/95/573941795.db2.gz QWMJAPFEOIEFOZ-QMMMGPOBSA-N 0 0 144.214 1.517 10 30 ADEERN N#Cc1ccc(NC[C@H]2CCCO2)o1 306372169 573941800 /nfs/dbraw/zinc/94/18/00/573941800.db2.gz DASNBLGYVCEYHN-SECBINFHSA-N 0 0 192.218 1.742 10 30 ADEERN C=C(CC(=O)[O-])C[C@@H]1CCCC[N@H+]1C 258187100 573946297 /nfs/dbraw/zinc/94/62/97/573946297.db2.gz MJJMZNZXCWHXIZ-JTQLQIEISA-N 0 0 197.278 1.892 10 30 ADEERN Cc1cc(C#N)c(OC(F)F)cn1 306850266 573946310 /nfs/dbraw/zinc/94/63/10/573946310.db2.gz OOLRLIUOMJVECB-UHFFFAOYSA-N 0 0 184.145 1.863 10 30 ADEERN COCC[C@](C)(C#N)N1CCCC1 45044878 573946318 /nfs/dbraw/zinc/94/63/18/573946318.db2.gz YOAKPRFVKJLRRZ-SNVBAGLBSA-N 0 0 182.267 1.401 10 30 ADEERN CCO[C@H]1CCCN([C@@H](C)CC#N)C1 42422333 573946394 /nfs/dbraw/zinc/94/63/94/573946394.db2.gz JHASXDOPTZUFNE-QWRGUYRKSA-N 0 0 196.294 1.789 10 30 ADEERN CC[C@H](C)N[C@@](C)(C#N)CCOC 45044101 573946400 /nfs/dbraw/zinc/94/64/00/573946400.db2.gz IBHORCLIWVIWAB-VHSXEESVSA-N 0 0 184.283 1.693 10 30 ADEERN N#Cc1cc2scc(N)c2cc1N 306842769 573946406 /nfs/dbraw/zinc/94/64/06/573946406.db2.gz CEPAZSUSRZKMQW-UHFFFAOYSA-N 0 0 189.243 1.937 10 30 ADEERN CCC(O)(C#CC#CC[C@@H](C)O)CC 238205573 573946482 /nfs/dbraw/zinc/94/64/82/573946482.db2.gz GFEYFROIGOPSGK-LLVKDONJSA-N 0 0 194.274 1.315 10 30 ADEERN CCO[C@@H]1CCCN(C[C@@H](C)C#N)C1 42422290 573946501 /nfs/dbraw/zinc/94/65/01/573946501.db2.gz YGXWOOOOGMRBHE-WDEREUQCSA-N 0 0 196.294 1.647 10 30 ADEERN C=CCC(=O)N1C[C@H](CO)CC[C@H]1C 688753039 573946559 /nfs/dbraw/zinc/94/65/59/573946559.db2.gz HLZPHLZVNJKSOW-NXEZZACHSA-N 0 0 197.278 1.182 10 30 ADEERN CC[C@@H](C)N[C@@](C)(C#N)CCOC 45044099 573946609 /nfs/dbraw/zinc/94/66/09/573946609.db2.gz IBHORCLIWVIWAB-NXEZZACHSA-N 0 0 184.283 1.693 10 30 ADEERN CSC[C@H](C)NC(=O)C1(C#N)CC1 127655795 573946669 /nfs/dbraw/zinc/94/66/69/573946669.db2.gz MTTNDIKDHFVELZ-ZETCQYMHSA-N 0 0 198.291 1.158 10 30 ADEERN C=CCC(=O)N1C[C@H](CO)CC[C@@H]1C 688753047 573946684 /nfs/dbraw/zinc/94/66/84/573946684.db2.gz HLZPHLZVNJKSOW-VHSXEESVSA-N 0 0 197.278 1.182 10 30 ADEERN CO[C@@H](C=O)CCc1ccccc1O 257907681 573947628 /nfs/dbraw/zinc/94/76/28/573947628.db2.gz ZRQVHKVLFVIPTL-SNVBAGLBSA-N 0 0 194.230 1.539 10 30 ADEERN CC(C)n1nc(C#N)c2c1CCOC2 257907729 573947660 /nfs/dbraw/zinc/94/76/60/573947660.db2.gz ZSPPGXZWYNFFNI-UHFFFAOYSA-N 0 0 191.234 1.408 10 30 ADEERN CC1(C)CC2=CC(=O)C[C@H]2[C@@H]1O 238205376 573947661 /nfs/dbraw/zinc/94/76/61/573947661.db2.gz PODNIVGANRRXQN-BDAKNGLRSA-N 0 0 166.220 1.293 10 30 ADEERN C=C1CC[C@](C=O)(C(C)C)[C@H](O)C1 238204453 573947689 /nfs/dbraw/zinc/94/76/89/573947689.db2.gz TZIVJHYBRMGBQX-MNOVXSKESA-N 0 0 182.263 1.929 10 30 ADEERN CC1=C(CC#N)C(=O)CC1 238206170 573947703 /nfs/dbraw/zinc/94/77/03/573947703.db2.gz WCTWZICUKRNEIY-UHFFFAOYSA-N 0 0 135.166 1.579 10 30 ADEERN CC1(C)CCC(=O)C2=COC[C@H]21 238206158 573947719 /nfs/dbraw/zinc/94/77/19/573947719.db2.gz RDESHXSPRJMLFE-MRVPVSSYSA-N 0 0 166.220 1.906 10 30 ADEERN CO[C@H](C=O)CCc1ccccc1O 257907678 573947729 /nfs/dbraw/zinc/94/77/29/573947729.db2.gz ZRQVHKVLFVIPTL-JTQLQIEISA-N 0 0 194.230 1.539 10 30 ADEERN CNC=C1CCCCC1=O 104081618 573947738 /nfs/dbraw/zinc/94/77/38/573947738.db2.gz FGWYDCYYGRYEQR-SREVYHEPSA-N 0 0 139.198 1.233 10 30 ADEERN CC(C)O[C@H]1O[C@@H](C=O)C[C@@H]1C 238204246 573947743 /nfs/dbraw/zinc/94/77/43/573947743.db2.gz CMVBXDQZILYJSC-YIZRAAEISA-N 0 0 172.224 1.361 10 30 ADEERN CC1=C[C@@H](OC(C)C)O[C@H](C=O)C1 238204369 573947749 /nfs/dbraw/zinc/94/77/49/573947749.db2.gz UGKJGSNDUPBAHF-UWVGGRQHSA-N 0 0 184.235 1.672 10 30 ADEERN CC1(C)CC2=C(CCC2=O)O[C@H]1O 238205115 573947754 /nfs/dbraw/zinc/94/77/54/573947754.db2.gz SDKMTTRIKDLPPK-SECBINFHSA-N 0 0 182.219 1.368 10 30 ADEERN N#Cc1ccc2c(c1F)CCO2 257913657 573947769 /nfs/dbraw/zinc/94/77/69/573947769.db2.gz BFAFNFKALOOJHO-UHFFFAOYSA-N 0 0 163.151 1.632 10 30 ADEERN C#CCC[C@H](NN)[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C 716487317 573947806 /nfs/dbraw/zinc/94/78/06/573947806.db2.gz RQAXHJFOWMVRED-HGCLJGPKSA-N 0 0 192.306 1.524 10 30 ADEERN CCC(O)(C#CC#CC[C@H](C)O)CC 238205589 573947808 /nfs/dbraw/zinc/94/78/08/573947808.db2.gz GFEYFROIGOPSGK-NSHDSACASA-N 0 0 194.274 1.315 10 30 ADEERN C[C@@H](C#N)N1Cc2ccc(N)cc2C1 85005044 573947863 /nfs/dbraw/zinc/94/78/63/573947863.db2.gz FJZARXKOCNOLCM-QMMMGPOBSA-N 0 0 187.246 1.496 10 30 ADEERN C=C1CC[C@H](CC(N)=O)C1(C)C 238204129 573947871 /nfs/dbraw/zinc/94/78/71/573947871.db2.gz INERWJCAFIMHKQ-MRVPVSSYSA-N 0 0 167.252 1.854 10 30 ADEERN CC1(C)CCC(=O)C2=COC[C@@H]21 238206143 573947886 /nfs/dbraw/zinc/94/78/86/573947886.db2.gz RDESHXSPRJMLFE-QMMMGPOBSA-N 0 0 166.220 1.906 10 30 ADEERN O=CCNC(=O)Nc1cccc(F)c1 258186989 573947894 /nfs/dbraw/zinc/94/78/94/573947894.db2.gz OUCKCEWIEJOFSO-UHFFFAOYSA-N 0 0 196.181 1.146 10 30 ADEERN C#CCC[C@H](NN)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C 716487321 573947895 /nfs/dbraw/zinc/94/78/95/573947895.db2.gz RQAXHJFOWMVRED-KQSJRHEJSA-N 0 0 192.306 1.524 10 30 ADEERN C=CC#C[C@@](C)(OC(C)C)[C@@H](C)O 238204627 573947989 /nfs/dbraw/zinc/94/79/89/573947989.db2.gz UNKRBNCPZCYAKZ-GHMZBOCLSA-N 0 0 182.263 1.740 10 30 ADEERN CC(C)O[C@@H]1C=CC(C)(C)[C@@H](C=O)O1 238204351 573948019 /nfs/dbraw/zinc/94/80/19/573948019.db2.gz YTDFNUYZQFHLPF-ZJUUUORDSA-N 0 0 198.262 1.918 10 30 ADEERN CNC=CC(=O)C1CCCCC1 110501476 573948042 /nfs/dbraw/zinc/94/80/42/573948042.db2.gz KAGMUBWNRVZWRH-FPLPWBNLSA-N 0 0 167.252 1.869 10 30 ADEERN CSC[C@@H](C)NC(=O)C1(C#N)CC1 127656047 573948044 /nfs/dbraw/zinc/94/80/44/573948044.db2.gz MTTNDIKDHFVELZ-SSDOTTSWSA-N 0 0 198.291 1.158 10 30 ADEERN CC1(C)CC2=CC(=O)C[C@@H]2[C@H]1O 238205336 573948059 /nfs/dbraw/zinc/94/80/59/573948059.db2.gz PODNIVGANRRXQN-DTWKUNHWSA-N 0 0 166.220 1.293 10 30 ADEERN CC1(C)CC2=C(CCC2=O)O[C@@H]1O 238205099 573948095 /nfs/dbraw/zinc/94/80/95/573948095.db2.gz SDKMTTRIKDLPPK-VIFPVBQESA-N 0 0 182.219 1.368 10 30 ADEERN O=CCc1coc(C2CCC2)n1 257913882 573948151 /nfs/dbraw/zinc/94/81/51/573948151.db2.gz CRAUFDRGFGHYTP-UHFFFAOYSA-N 0 0 165.192 1.684 10 30 ADEERN C[C@](O)(CC=O)c1ccsc1 84996709 573948155 /nfs/dbraw/zinc/94/81/55/573948155.db2.gz JPRRWJCURHBYLC-QMMMGPOBSA-N 0 0 170.233 1.545 10 30 ADEERN CCC(O)(C#CC[C@@H](C)O)CC 238205707 573948231 /nfs/dbraw/zinc/94/82/31/573948231.db2.gz VWEXIUHNCHLDDT-SECBINFHSA-N 0 0 170.252 1.312 10 30 ADEERN C/C=C\C(=O)C[C@@H](C)C(=O)OC 216315639 573948241 /nfs/dbraw/zinc/94/82/41/573948241.db2.gz UZZFHMBNDMOLNI-IQXGSHKSSA-N 0 0 170.208 1.331 10 30 ADEERN Cc1ccc([C@](C)(O)CC=O)s1 84996731 573948248 /nfs/dbraw/zinc/94/82/48/573948248.db2.gz NJUYGWAXEKOTIF-SECBINFHSA-N 0 0 184.260 1.853 10 30 ADEERN C#CC[C@@]1(O)CCS[C@@H]1C 235674661 573951849 /nfs/dbraw/zinc/95/18/49/573951849.db2.gz WBZLECRXNLIKQK-HTQZYQBOSA-N 0 0 156.250 1.266 10 30 ADEERN CCCN(CC#N)[C@@H](C#N)CC 45092721 573951893 /nfs/dbraw/zinc/95/18/93/573951893.db2.gz YQSFFOCHNXBLPV-SECBINFHSA-N 0 0 165.240 1.524 10 30 ADEERN C#CC[C@@H](CC(N)=O)C(C)C 238207482 573951946 /nfs/dbraw/zinc/95/19/46/573951946.db2.gz JTIDRLVXFNTUPS-QMMMGPOBSA-N 0 0 153.225 1.157 10 30 ADEERN C#CC[C@@H](NC(C)=O)C(C)C 238207506 573951958 /nfs/dbraw/zinc/95/19/58/573951958.db2.gz BNJZWTJHSTZHBV-SECBINFHSA-N 0 0 153.225 1.170 10 30 ADEERN N#CCC[C@H]1CCSC[C@H]1O 259587293 573951967 /nfs/dbraw/zinc/95/19/67/573951967.db2.gz KWTYJOGBTZUUGW-JGVFFNPUSA-N 0 0 171.265 1.404 10 30 ADEERN Cc1nn(C(C)C)cc1CC#N 85018133 573951986 /nfs/dbraw/zinc/95/19/86/573951986.db2.gz NOEPQSOHZKUYGO-UHFFFAOYSA-N 0 0 163.224 1.839 10 30 ADEERN N#C[C@H](c1ccncc1)c1ncc[nH]1 259026930 573951995 /nfs/dbraw/zinc/95/19/95/573951995.db2.gz DKMCCDVVAJPJJA-SECBINFHSA-N 0 0 184.202 1.460 10 30 ADEERN C[C@H](C#N)CN(C)Cc1ccoc1 42448229 573952088 /nfs/dbraw/zinc/95/20/88/573952088.db2.gz KRZZJUDRNAZCTM-SECBINFHSA-N 0 0 178.235 1.871 10 30 ADEERN CCCN(CC#N)[C@H](C#N)CC 45092720 573952091 /nfs/dbraw/zinc/95/20/91/573952091.db2.gz YQSFFOCHNXBLPV-VIFPVBQESA-N 0 0 165.240 1.524 10 30 ADEERN CC(C)(C)n1ncc(CC#N)c1N 87579904 573952117 /nfs/dbraw/zinc/95/21/17/573952117.db2.gz CTSDNYLNRWLNGL-UHFFFAOYSA-N 0 0 178.239 1.286 10 30 ADEERN CCc1nn(C)cc1CC#N 85017841 573952181 /nfs/dbraw/zinc/95/21/81/573952181.db2.gz BKPBKHUEOSUGOG-UHFFFAOYSA-N 0 0 149.197 1.049 10 30 ADEERN CN(Cc1ccoc1)C[C@H]1CO1 42448223 573952316 /nfs/dbraw/zinc/95/23/16/573952316.db2.gz SDDWNQQCGMYSIY-VIFPVBQESA-N 0 0 167.208 1.110 10 30 ADEERN CCCCNC1=C(C)C(=O)C=CC1=O 238207681 573952318 /nfs/dbraw/zinc/95/23/18/573952318.db2.gz YZVMRWUFROHLAU-UHFFFAOYSA-N 0 0 193.246 1.358 10 30 ADEERN CC(C)[C@H](O)C#Cc1ccoc1 238208411 573952336 /nfs/dbraw/zinc/95/23/36/573952336.db2.gz QYXVIAADXSDTMZ-SNVBAGLBSA-N 0 0 164.204 1.648 10 30 ADEERN N#Cc1c2c(cc3c1OCC3)OCC2 259248625 573952337 /nfs/dbraw/zinc/95/23/37/573952337.db2.gz DEQRXGWEAYSQMU-UHFFFAOYSA-N 0 0 187.198 1.428 10 30 ADEERN C=C[C@@]1(O)CCS[C@@H]1C 235674616 573952370 /nfs/dbraw/zinc/95/23/70/573952370.db2.gz UOFYEROZMONBHP-RNFRBKRXSA-N 0 0 144.239 1.429 10 30 ADEERN CC1=C(CC=O)C(=O)CCC1 238207341 573952371 /nfs/dbraw/zinc/95/23/71/573952371.db2.gz BVYBTODNRHQXPA-UHFFFAOYSA-N 0 0 152.193 1.645 10 30 ADEERN CCOc1ccc([C@H](N)C=O)cc1 259249301 573952375 /nfs/dbraw/zinc/95/23/75/573952375.db2.gz IBBYIENKBFBUGW-SNVBAGLBSA-N 0 0 179.219 1.284 10 30 ADEERN C#CCC[C@@]1(O)CCS[C@@H]1C 235674786 573952395 /nfs/dbraw/zinc/95/23/95/573952395.db2.gz FKOXJWHTMCCWEQ-RKDXNWHRSA-N 0 0 170.277 1.656 10 30 ADEERN CC(C)c1nn(C)cc1CC#N 85017939 573952469 /nfs/dbraw/zinc/95/24/69/573952469.db2.gz JLQGQCCEXXDXLR-UHFFFAOYSA-N 0 0 163.224 1.610 10 30 ADEERN C=C=CC#C[C@@H](O)C(C)C 238207892 573952532 /nfs/dbraw/zinc/95/25/32/573952532.db2.gz OESALEANQYEABD-SECBINFHSA-N 0 0 136.194 1.348 10 30 ADEERN C=C(CC(=O)OC)C[C@H]1CCCO1 258189167 573955401 /nfs/dbraw/zinc/95/54/01/573955401.db2.gz MMONAPUVFBLCRV-SECBINFHSA-N 0 0 184.235 1.675 10 30 ADEERN CN(Cc1ccoc1)C[C@@H]1CO1 42448221 573955411 /nfs/dbraw/zinc/95/54/11/573955411.db2.gz SDDWNQQCGMYSIY-SECBINFHSA-N 0 0 167.208 1.110 10 30 ADEERN C[C@H](C#N)N(C)Cc1ccccc1C#N 45143879 573955412 /nfs/dbraw/zinc/95/54/12/573955412.db2.gz KYVGYCMFOJXYRT-SNVBAGLBSA-N 0 0 199.257 1.902 10 30 ADEERN CC(=O)C1=CC[C@@](O)(C(C)C)C1 238210772 573955419 /nfs/dbraw/zinc/95/54/19/573955419.db2.gz PPZATIWVHMGQEU-JTQLQIEISA-N 0 0 168.236 1.683 10 30 ADEERN C[C@](N)(C#N)CCOC1CCCC1 45209139 573955421 /nfs/dbraw/zinc/95/54/21/573955421.db2.gz GNSCABHYUHUHEK-SNVBAGLBSA-N 0 0 182.267 1.577 10 30 ADEERN C[N@@H+]1CC[C@@H](C(=O)C(C)(C)C#N)C1 259250856 573955467 /nfs/dbraw/zinc/95/54/67/573955467.db2.gz SBWQJPLMTKWTON-MRVPVSSYSA-N 0 0 180.251 1.057 10 30 ADEERN CCCCOC[C@](C)(C#N)NCC 45213431 573955491 /nfs/dbraw/zinc/95/54/91/573955491.db2.gz HJWHIEJELCRATO-JTQLQIEISA-N 0 0 184.283 1.695 10 30 ADEERN Oc1cc(F)ccc1CS 258188703 573955519 /nfs/dbraw/zinc/95/55/19/573955519.db2.gz TYRYVOQZBYFDFW-UHFFFAOYSA-N 0 0 158.197 1.961 10 30 ADEERN CCCCOC[C@](C)(C#N)NC1CC1 45213448 573955520 /nfs/dbraw/zinc/95/55/20/573955520.db2.gz UHJOKJKKSRTARF-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN CCOC[C@](C)(C#N)NC(C)C 45209399 573955555 /nfs/dbraw/zinc/95/55/55/573955555.db2.gz IAJDEXNMRNVPMJ-VIFPVBQESA-N 0 0 170.256 1.303 10 30 ADEERN C=C(C)C(=O)CC1CC1 87580661 573955570 /nfs/dbraw/zinc/95/55/70/573955570.db2.gz WOIFOCGPLAFYIW-UHFFFAOYSA-N 0 0 124.183 1.932 10 30 ADEERN CC1=C(CO)CCCC1=O 238209754 573955572 /nfs/dbraw/zinc/95/55/72/573955572.db2.gz SOHKIZLFIZQVPP-UHFFFAOYSA-N 0 0 140.182 1.048 10 30 ADEERN CC[C@@H](C)OC[C@@](C)(C#N)NC 45213905 573955597 /nfs/dbraw/zinc/95/55/97/573955597.db2.gz GIJFJMRSBHMLDT-RKDXNWHRSA-N 0 0 170.256 1.303 10 30 ADEERN C=C(Br)[C@@H](O)C(C)C 238209803 573955599 /nfs/dbraw/zinc/95/55/99/573955599.db2.gz ARPUHMRAGYFMCC-LURJTMIESA-N 0 0 179.057 1.912 10 30 ADEERN COc1c(F)cc(CON)cc1C#N 258189687 573955603 /nfs/dbraw/zinc/95/56/03/573955603.db2.gz XJBPYJGEWQAJJF-UHFFFAOYSA-N 0 0 196.181 1.096 10 30 ADEERN N#C[C@@H](c1ccncc1)c1ncc[nH]1 259026935 573955631 /nfs/dbraw/zinc/95/56/31/573955631.db2.gz DKMCCDVVAJPJJA-VIFPVBQESA-N 0 0 184.202 1.460 10 30 ADEERN CC(=O)/N=C(/CC#N)C(C)C 238210437 573955642 /nfs/dbraw/zinc/95/56/42/573955642.db2.gz LDUQYBVVQUZXRB-NTMALXAHSA-N 0 0 152.197 1.544 10 30 ADEERN C#C[C@H](CCC(N)=O)C(C)C 238209940 573955662 /nfs/dbraw/zinc/95/56/62/573955662.db2.gz SGXQDLVLGVPPOR-MRVPVSSYSA-N 0 0 153.225 1.157 10 30 ADEERN C#C[C@H](CCCO)C(C)C 238210682 573955669 /nfs/dbraw/zinc/95/56/69/573955669.db2.gz FBRHWZUNTOUGBJ-SECBINFHSA-N 0 0 140.226 1.664 10 30 ADEERN CCOC[C@](N)(C#N)c1ccccc1 45209411 573955676 /nfs/dbraw/zinc/95/56/76/573955676.db2.gz LWRHVVRDBPAAKQ-LLVKDONJSA-N 0 0 190.246 1.401 10 30 ADEERN CC1(C)[C@@H]2C=CC(=O)[C@H](CO)[C@@H]21 238210467 573955720 /nfs/dbraw/zinc/95/57/20/573955720.db2.gz DAUZOJKAZDWMPB-OOZYFLPDSA-N 0 0 166.220 1.006 10 30 ADEERN CC(C)C(N)(CC#N)CC#N 238209038 573955757 /nfs/dbraw/zinc/95/57/57/573955757.db2.gz VJCVYTBOOYABLC-UHFFFAOYSA-N 0 0 151.213 1.167 10 30 ADEERN CC[C@@H](C)OC[C@](C)(C#N)NC 45213911 573955761 /nfs/dbraw/zinc/95/57/61/573955761.db2.gz GIJFJMRSBHMLDT-BDAKNGLRSA-N 0 0 170.256 1.303 10 30 ADEERN C/C=C/COc1cccc(C#N)n1 81621774 573955771 /nfs/dbraw/zinc/95/57/71/573955771.db2.gz QYGUNTVIJWZIHO-NSCUHMNNSA-N 0 0 174.203 1.908 10 30 ADEERN CC(C)N[C@@H](C#N)C1CCC1 87585171 573955774 /nfs/dbraw/zinc/95/57/74/573955774.db2.gz DUZVNPCCKWRKNU-VIFPVBQESA-N 0 0 152.241 1.677 10 30 ADEERN N#C[C@@H](NC1CC1)C1CCC1 87585173 573955787 /nfs/dbraw/zinc/95/57/87/573955787.db2.gz RSINJMGIBABSTM-SECBINFHSA-N 0 0 150.225 1.431 10 30 ADEERN CC[C@@H](C)OCC[C@](C)(C#N)NC 45214042 573955794 /nfs/dbraw/zinc/95/57/94/573955794.db2.gz QPYZHQWBVJPGCE-NXEZZACHSA-N 0 0 184.283 1.693 10 30 ADEERN Cc1ccc(CC2(C#N)COC2)o1 259252034 573955834 /nfs/dbraw/zinc/95/58/34/573955834.db2.gz WQRGKWWPZAIJMY-UHFFFAOYSA-N 0 0 177.203 1.671 10 30 ADEERN CC[C@@H](C)OCC[C@@](C)(C#N)NC 45214037 573955844 /nfs/dbraw/zinc/95/58/44/573955844.db2.gz QPYZHQWBVJPGCE-ZJUUUORDSA-N 0 0 184.283 1.693 10 30 ADEERN C=CC[C@]1(C(C)C)C(=O)C=CNC1=O 238209914 573955845 /nfs/dbraw/zinc/95/58/45/573955845.db2.gz TZKICHHFNQTJTL-NSHDSACASA-N 0 0 193.246 1.418 10 30 ADEERN CC1(C)CCCC2(OCCO2)[C@H]1C=O 238209887 573955850 /nfs/dbraw/zinc/95/58/50/573955850.db2.gz BLORAPCJBBGASP-VIFPVBQESA-N 0 0 198.262 1.755 10 30 ADEERN CCCCSC[C@](C)(N)C#N 45215761 573955858 /nfs/dbraw/zinc/95/58/58/573955858.db2.gz NRAWVKQDHIRIAX-MRVPVSSYSA-N 0 0 172.297 1.761 10 30 ADEERN CCN[C@@H](C#N)C1CCC1 87585167 573955915 /nfs/dbraw/zinc/95/59/15/573955915.db2.gz MHCOETKVTSHVJK-QMMMGPOBSA-N 0 0 138.214 1.288 10 30 ADEERN CC[C@H](C)OC[C@@](C)(C#N)NC 45213908 573955949 /nfs/dbraw/zinc/95/59/49/573955949.db2.gz GIJFJMRSBHMLDT-DTWKUNHWSA-N 0 0 170.256 1.303 10 30 ADEERN CC[C@@H](C)OC[C@@](C)(C#N)NC1CC1 45213949 573955969 /nfs/dbraw/zinc/95/59/69/573955969.db2.gz DHAWDMHSWXWXJO-MWLCHTKSSA-N 0 0 196.294 1.836 10 30 ADEERN CCn1c(C)cnc1CS 257911604 573955974 /nfs/dbraw/zinc/95/59/74/573955974.db2.gz PTFJRZIARUCNQX-UHFFFAOYSA-N 0 0 156.254 1.641 10 30 ADEERN CC(C)N[C@H](C#N)C1CCC1 87585172 573955994 /nfs/dbraw/zinc/95/59/94/573955994.db2.gz DUZVNPCCKWRKNU-SECBINFHSA-N 0 0 152.241 1.677 10 30 ADEERN CC[C@H](C)OC[C@](C)(C#N)NC1CC1 45213957 573956028 /nfs/dbraw/zinc/95/60/28/573956028.db2.gz DHAWDMHSWXWXJO-ONGXEEELSA-N 0 0 196.294 1.836 10 30 ADEERN CC(C)C[C@H](C)OC[C@@](C)(N)C#N 45208472 573956052 /nfs/dbraw/zinc/95/60/52/573956052.db2.gz LFFKIFMCQHSFKT-UWVGGRQHSA-N 0 0 184.283 1.679 10 30 ADEERN CC1=C(Cl)C(=O)CC1=O 238210455 573956060 /nfs/dbraw/zinc/95/60/60/573956060.db2.gz XIQMHJLPRCHFAM-UHFFFAOYSA-N 0 0 144.557 1.041 10 30 ADEERN C=C(CC)CN1CCC[C@@H]1C#N 85059111 573963204 /nfs/dbraw/zinc/96/32/04/573963204.db2.gz ROWDOMHPZNYHIX-SNVBAGLBSA-N 0 0 164.252 1.941 10 30 ADEERN CC(C)N[C@](C)(C#N)CN1CCCC1 45175196 573963221 /nfs/dbraw/zinc/96/32/21/573963221.db2.gz RRMWPLHKNXLDJA-LLVKDONJSA-N 0 0 195.310 1.362 10 30 ADEERN CCCN(C[C@](C)(N)C#N)C1CC1 45176052 573963231 /nfs/dbraw/zinc/96/32/31/573963231.db2.gz QTZZSXYFNAESQP-SNVBAGLBSA-N 0 0 181.283 1.102 10 30 ADEERN Cc1cc(F)ccc1[C@@](C)(O)C=O 85073958 573963232 /nfs/dbraw/zinc/96/32/32/573963232.db2.gz CIRMKCOQUHZNRU-JTQLQIEISA-N 0 0 182.194 1.541 10 30 ADEERN CCC(CC)N(C)C[C@@](C)(C#N)NC 45176241 573964035 /nfs/dbraw/zinc/96/40/35/573964035.db2.gz HDWANPDCVNMGMZ-LLVKDONJSA-N 0 0 197.326 1.608 10 30 ADEERN CC(C)COCCC[C@@](C)(N)C#N 45325860 573963313 /nfs/dbraw/zinc/96/33/13/573963313.db2.gz WXZXEMHJBKTHKR-SNVBAGLBSA-N 0 0 184.283 1.680 10 30 ADEERN CCN[C@@](C)(C#N)Cn1ccnc1C 45183670 573963324 /nfs/dbraw/zinc/96/33/24/573963324.db2.gz ZVGTWJMSWGDICR-JTQLQIEISA-N 0 0 192.266 1.083 10 30 ADEERN CC[C@H](C(=O)[O-])[N@H+](CCC#N)C(C)C 42529523 573963329 /nfs/dbraw/zinc/96/33/29/573963329.db2.gz WOCONSIYNKOMCM-SECBINFHSA-N 0 0 198.266 1.474 10 30 ADEERN C[C@](O)(C=O)c1ccsc1 85073910 573963331 /nfs/dbraw/zinc/96/33/31/573963331.db2.gz MJRMYZPJTTXBSE-ZETCQYMHSA-N 0 0 156.206 1.155 10 30 ADEERN CCc1nccn1CC[C@@](C)(N)C#N 45207231 573963333 /nfs/dbraw/zinc/96/33/33/573963333.db2.gz HDMHWZKLDXOBIA-SNVBAGLBSA-N 0 0 192.266 1.077 10 30 ADEERN C=C(CC)CC=O 85060904 573963343 /nfs/dbraw/zinc/96/33/43/573963343.db2.gz ZMEPKIQHHHBKED-UHFFFAOYSA-N 0 0 98.145 1.542 10 30 ADEERN CC1=CC(=O)CC[C@@]12CCC[C@H]2O 238216968 573963373 /nfs/dbraw/zinc/96/33/73/573963373.db2.gz RADHFVMSZKDCLO-MNOVXSKESA-N 0 0 180.247 1.827 10 30 ADEERN CS/C(=N\C#N)N[C@@H]1CC1(C)C 87587555 573963389 /nfs/dbraw/zinc/96/33/89/573963389.db2.gz ZSYGJCXYBBNENI-ZCFIWIBFSA-N 0 0 183.280 1.575 10 30 ADEERN CC(C)N[C@](C)(C#N)CN(C)C1CC1 45175881 573963392 /nfs/dbraw/zinc/96/33/92/573963392.db2.gz WURKTRVLPUGJBB-LLVKDONJSA-N 0 0 195.310 1.361 10 30 ADEERN N#C[C@H](N)C[C@@H]1CCCSC1 259588121 573963426 /nfs/dbraw/zinc/96/34/26/573963426.db2.gz FRUIPFFBPMXEMS-JGVFFNPUSA-N 0 0 170.281 1.371 10 30 ADEERN CC(C)N(CCC#N)C[C@@H]1CO1 42528633 573963444 /nfs/dbraw/zinc/96/34/44/573963444.db2.gz DBICHTQIFRZDBZ-SECBINFHSA-N 0 0 168.240 1.009 10 30 ADEERN C=CC[C@H](N)c1nc([C@@H](C)OC)no1 127794346 573963445 /nfs/dbraw/zinc/96/34/45/573963445.db2.gz KBNZFVGFZNHLMQ-RQJHMYQMSA-N 0 0 197.238 1.353 10 30 ADEERN CC(C)N[C@](C)(C#N)Cn1ccnc1 45183608 573963481 /nfs/dbraw/zinc/96/34/81/573963481.db2.gz DAOAPRFBYLHBOE-SNVBAGLBSA-N 0 0 192.266 1.163 10 30 ADEERN C[C@](O)(C=O)Cc1cccc(F)c1 85073828 573963567 /nfs/dbraw/zinc/96/35/67/573963567.db2.gz WAXZBPUADGPWKB-SNVBAGLBSA-N 0 0 182.194 1.318 10 30 ADEERN CCCN[C@@](C)(C#N)Cn1ccnc1 45183607 573963577 /nfs/dbraw/zinc/96/35/77/573963577.db2.gz NKRKNUYMMXBLNB-JTQLQIEISA-N 0 0 192.266 1.165 10 30 ADEERN N#Cc1cncc(F)c1F 306944242 573963589 /nfs/dbraw/zinc/96/35/89/573963589.db2.gz XHEUATFQXCSFTN-UHFFFAOYSA-N 0 0 140.092 1.231 10 30 ADEERN CC1=CC(=O)C(C)(C)[C@]1(C)O 238216033 573963611 /nfs/dbraw/zinc/96/36/11/573963611.db2.gz APXGCKGWRXTTND-SECBINFHSA-N 0 0 154.209 1.293 10 30 ADEERN CSC(=Nc1ccn(C)n1)NC#N 87587756 573963627 /nfs/dbraw/zinc/96/36/27/573963627.db2.gz MTJDGGZHCQVHKW-UHFFFAOYSA-N 0 0 195.251 1.032 10 30 ADEERN CCCN(C[C@@](C)(N)C#N)C1CC1 45176054 573963685 /nfs/dbraw/zinc/96/36/85/573963685.db2.gz QTZZSXYFNAESQP-JTQLQIEISA-N 0 0 181.283 1.102 10 30 ADEERN CS/C(=N\C#N)N[C@H]1C[C@@H]1C 87587586 573963694 /nfs/dbraw/zinc/96/36/94/573963694.db2.gz HUUDMOWHJSJQGM-WDSKDSINSA-N 0 0 169.253 1.184 10 30 ADEERN CC(C)CN[C@](C)(C#N)CC[NH+](C)C 715218565 573963702 /nfs/dbraw/zinc/96/37/02/573963702.db2.gz YLGTVPZHMBOFPR-NSHDSACASA-N 0 0 197.326 1.466 10 30 ADEERN CC1=CC(=O)C=C[C@@]1(C)F 238216383 573963730 /nfs/dbraw/zinc/96/37/30/573963730.db2.gz RGTQUPFEOMGTFX-MRVPVSSYSA-N 0 0 140.157 1.800 10 30 ADEERN CCCN[C@H](C#N)COC(C)C 45325915 573963731 /nfs/dbraw/zinc/96/37/31/573963731.db2.gz XPKMCCAHBJCFLZ-SECBINFHSA-N 0 0 170.256 1.303 10 30 ADEERN Cc1cc(F)ccc1[C@](C)(O)C=O 85073956 573963735 /nfs/dbraw/zinc/96/37/35/573963735.db2.gz CIRMKCOQUHZNRU-SNVBAGLBSA-N 0 0 182.194 1.541 10 30 ADEERN CC1=CC(=O)CC[C@]12CCC[C@H]2O 238217171 573963740 /nfs/dbraw/zinc/96/37/40/573963740.db2.gz RADHFVMSZKDCLO-GHMZBOCLSA-N 0 0 180.247 1.827 10 30 ADEERN CC(C)N(CCC#N)[C@H](C)CC#N 42528805 573963753 /nfs/dbraw/zinc/96/37/53/573963753.db2.gz WCNGPUPNMLNAAM-SNVBAGLBSA-N 0 0 179.267 1.913 10 30 ADEERN CCCCC#C[C@@H](O)[C@H]1CCCC1=O 238216728 573963764 /nfs/dbraw/zinc/96/37/64/573963764.db2.gz SHYJHVDZOWSKFP-GHMZBOCLSA-N 0 0 194.274 1.910 10 30 ADEERN CN(C)c1cc(CC#N)ccc1F 259250968 573963766 /nfs/dbraw/zinc/96/37/66/573963766.db2.gz AKAPVNFUFNUQCP-UHFFFAOYSA-N 0 0 178.210 1.958 10 30 ADEERN CC1(C)CCC[C@](C)(C#CCO)O1 238217132 573963776 /nfs/dbraw/zinc/96/37/76/573963776.db2.gz ALVOYZOCIMSGCU-LLVKDONJSA-N 0 0 182.263 1.720 10 30 ADEERN Cc1ccc(F)c([C@@](C)(O)C=O)c1 85073843 573963804 /nfs/dbraw/zinc/96/38/04/573963804.db2.gz GJGJHCPLZYJMIF-JTQLQIEISA-N 0 0 182.194 1.541 10 30 ADEERN CCN[C@@](C)(C#N)CCSC 45220398 573963838 /nfs/dbraw/zinc/96/38/38/573963838.db2.gz KDSFBHNKANFJKQ-MRVPVSSYSA-N 0 0 172.297 1.631 10 30 ADEERN CN[C@@H](CC#N)c1ccc[nH]1 259250956 573963850 /nfs/dbraw/zinc/96/38/50/573963850.db2.gz HFVWJZKLGNWDKL-ZETCQYMHSA-N 0 0 149.197 1.189 10 30 ADEERN CC(C)CCN(C)C[C@@](C)(N)C#N 45177884 573963860 /nfs/dbraw/zinc/96/38/60/573963860.db2.gz IHZIQYDBZOULGW-JTQLQIEISA-N 0 0 183.299 1.205 10 30 ADEERN CC1=CC(=O)CC(C)(C)CC1=O 238216541 573963911 /nfs/dbraw/zinc/96/39/11/573963911.db2.gz BPXCHTMOBPRCQQ-UHFFFAOYSA-N 0 0 166.220 1.891 10 30 ADEERN CC[C@H](CC#N)N(CCOC)C1CC1 42518250 573963919 /nfs/dbraw/zinc/96/39/19/573963919.db2.gz KCFJNLWUFMXDNZ-SNVBAGLBSA-N 0 0 196.294 1.789 10 30 ADEERN C[C@](N)(C#N)CCCOCC1CC1 45326369 573963926 /nfs/dbraw/zinc/96/39/26/573963926.db2.gz YRFASZBCWLFDOT-SNVBAGLBSA-N 0 0 182.267 1.434 10 30 ADEERN CC1=CC(=O)CC[C@@]12CCC[C@@H]2O 238216957 573963971 /nfs/dbraw/zinc/96/39/71/573963971.db2.gz RADHFVMSZKDCLO-QWRGUYRKSA-N 0 0 180.247 1.827 10 30 ADEERN CC(C)N[C@@](C)(C#N)CN1CCCC1 45175198 573963984 /nfs/dbraw/zinc/96/39/84/573963984.db2.gz RRMWPLHKNXLDJA-NSHDSACASA-N 0 0 195.310 1.362 10 30 ADEERN CCCN[C@@](C)(C#N)Cn1cccn1 45206877 573963991 /nfs/dbraw/zinc/96/39/91/573963991.db2.gz TYRWYCWQDWDYDT-JTQLQIEISA-N 0 0 192.266 1.165 10 30 ADEERN CC(C)N(C)C[C@](C)(C#N)NC1CC1 45175452 573963996 /nfs/dbraw/zinc/96/39/96/573963996.db2.gz GJMUIZLWXMJWFP-NSHDSACASA-N 0 0 195.310 1.361 10 30 ADEERN C=C(CC)C[C@@H](O)COC 85061400 573963998 /nfs/dbraw/zinc/96/39/98/573963998.db2.gz ZDUNOGQYHCWHPQ-MRVPVSSYSA-N 0 0 144.214 1.350 10 30 ADEERN COc1ccccc1[C@@](C)(O)C=O 85073725 573963200 /nfs/dbraw/zinc/96/32/00/573963200.db2.gz UNFZERKMCLGBJR-JTQLQIEISA-N 0 0 180.203 1.102 10 30 ADEERN CCCCCOC[C@H](C#N)NC1CC1 45330420 573966143 /nfs/dbraw/zinc/96/61/43/573966143.db2.gz KZYANAKBERJURB-NSHDSACASA-N 0 0 196.294 1.837 10 30 ADEERN CCCCOC(=O)N(C)CC#N 258523088 573966144 /nfs/dbraw/zinc/96/61/44/573966144.db2.gz GMDQVTIRVOVQRF-UHFFFAOYSA-N 0 0 170.212 1.378 10 30 ADEERN CC(C)N[C@@H](C#N)CN1CCCCC1 45307448 573966160 /nfs/dbraw/zinc/96/61/60/573966160.db2.gz PVLLUCRUUKYUMC-NSHDSACASA-N 0 0 195.310 1.362 10 30 ADEERN CCCCC#Cc1c(C)c(=O)c1=O 238219326 573966181 /nfs/dbraw/zinc/96/61/81/573966181.db2.gz UCWTXAXENLYFMM-UHFFFAOYSA-N 0 0 176.215 1.133 10 30 ADEERN C[C@@](O)(C=O)c1cccc(F)c1F 85073791 573966188 /nfs/dbraw/zinc/96/61/88/573966188.db2.gz YKQYEUOSFZSOSS-SECBINFHSA-N 0 0 186.157 1.371 10 30 ADEERN CC1=CC(=O)[C@@H](F)CC1=O 238219877 573966208 /nfs/dbraw/zinc/96/62/08/573966208.db2.gz CHMYEIUOUXDAMS-YFKPBYRVSA-N 0 0 142.129 1.295 10 30 ADEERN C#C[C@H](O)/C=C/C=C/CC 238219229 573966226 /nfs/dbraw/zinc/96/62/26/573966226.db2.gz GPFLJEJSFYIXBA-OGMCZCHJSA-N 0 0 136.194 1.503 10 30 ADEERN C[C@H]1NC(=O)CCC[C@@H]1CC#N 259588252 573966237 /nfs/dbraw/zinc/96/62/37/573966237.db2.gz FUBQEAJQIUUZAP-HTQZYQBOSA-N 0 0 166.224 1.205 10 30 ADEERN CCCCC#C[C@](C)(O)[C@@H](C)O 238218872 573965519 /nfs/dbraw/zinc/96/55/19/573965519.db2.gz QAHJYRCWPRQYRO-ZJUUUORDSA-N 0 0 170.252 1.312 10 30 ADEERN C[C@](O)(C=O)C1CCCC1 85073871 573965531 /nfs/dbraw/zinc/96/55/31/573965531.db2.gz VRQRSFPQGRDTPT-QMMMGPOBSA-N 0 0 142.198 1.127 10 30 ADEERN C=CC[C@H](O)CC/C=C/CO 393575238 573965543 /nfs/dbraw/zinc/96/55/43/573965543.db2.gz SIXVCOJMTNPKGC-SGRBOOSSSA-N 0 0 156.225 1.252 10 30 ADEERN CC(C)N[C@@](C)(C#N)Cn1cccn1 45206879 573965623 /nfs/dbraw/zinc/96/56/23/573965623.db2.gz ZHMQKIJUXYOUTQ-JTQLQIEISA-N 0 0 192.266 1.163 10 30 ADEERN CC(C)OC[C@@H](C#N)NC1CC1 45325923 573965660 /nfs/dbraw/zinc/96/56/60/573965660.db2.gz DEJNWYGEWASNJT-SECBINFHSA-N 0 0 168.240 1.056 10 30 ADEERN CC(C)C[C@H](C)OC[C@@H](N)C#N 45326210 573965671 /nfs/dbraw/zinc/96/56/71/573965671.db2.gz HVDTUZCCZRTIMF-IUCAKERBSA-N 0 0 170.256 1.288 10 30 ADEERN C[C@@](N)(C#N)CCCCOCC1CC1 45326346 573965688 /nfs/dbraw/zinc/96/56/88/573965688.db2.gz SYLYSOMLEVGWBW-NSHDSACASA-N 0 0 196.294 1.824 10 30 ADEERN C[C@@](O)(C=O)Cc1cccc(F)c1 85073830 573965725 /nfs/dbraw/zinc/96/57/25/573965725.db2.gz WAXZBPUADGPWKB-JTQLQIEISA-N 0 0 182.194 1.318 10 30 ADEERN C[C@](O)(C=O)c1cccs1 85073833 573965745 /nfs/dbraw/zinc/96/57/45/573965745.db2.gz AXYPDHZVMXQGLC-ZETCQYMHSA-N 0 0 156.206 1.155 10 30 ADEERN CC[C@H](C)C[C@](C)(O)C=O 85073729 573965750 /nfs/dbraw/zinc/96/57/50/573965750.db2.gz DXNWXIFEFGEUPZ-YUMQZZPRSA-N 0 0 144.214 1.373 10 30 ADEERN Cc1ccc([C@@](C)(O)C=O)cc1C 85073702 573965782 /nfs/dbraw/zinc/96/57/82/573965782.db2.gz YLCTXEHDIIYZLD-NSHDSACASA-N 0 0 178.231 1.710 10 30 ADEERN CN(C)c1ccccc1[C@@H](N)C#N 259588308 573965799 /nfs/dbraw/zinc/96/57/99/573965799.db2.gz FUVNRSNUHZUWAE-VIFPVBQESA-N 0 0 175.235 1.276 10 30 ADEERN C#CC[C@@H](N)c1nc(CCCC)no1 127791861 573965803 /nfs/dbraw/zinc/96/58/03/573965803.db2.gz FAKZQCXHMCXDIJ-MRVPVSSYSA-N 0 0 193.250 1.435 10 30 ADEERN CC1=CC(=O)[C@@H](C(N)=O)C(C)(C)C1 238219524 573965812 /nfs/dbraw/zinc/96/58/12/573965812.db2.gz FYAJCWLUDYEQAS-QMMMGPOBSA-N 0 0 181.235 1.033 10 30 ADEERN CC[C@@H](C)C[C@](C)(O)C=O 85073728 573965824 /nfs/dbraw/zinc/96/58/24/573965824.db2.gz DXNWXIFEFGEUPZ-SFYZADRCSA-N 0 0 144.214 1.373 10 30 ADEERN COc1ccc([C@@](C)(O)C=O)cc1 85073800 573965831 /nfs/dbraw/zinc/96/58/31/573965831.db2.gz LIBUUVPKCWWXKQ-JTQLQIEISA-N 0 0 180.203 1.102 10 30 ADEERN N#CC1(NCc2cccs2)COC1 87597505 573965836 /nfs/dbraw/zinc/96/58/36/573965836.db2.gz MIYJITKASUYRBB-UHFFFAOYSA-N 0 0 194.259 1.130 10 30 ADEERN CC(C)CC[C@](C)(O)C=O 85073805 573965837 /nfs/dbraw/zinc/96/58/37/573965837.db2.gz XYXCNVSWDIKBPT-QMMMGPOBSA-N 0 0 144.214 1.373 10 30 ADEERN C=C(CC)CC#N 85059056 573965892 /nfs/dbraw/zinc/96/58/92/573965892.db2.gz LKZIPDMSUZPITO-UHFFFAOYSA-N 0 0 95.145 1.866 10 30 ADEERN CCCC#CCCN1C(=O)CC[C@H]1O 238218808 573965903 /nfs/dbraw/zinc/96/59/03/573965903.db2.gz VZECTBGBYWSEGW-SNVBAGLBSA-N 0 0 195.262 1.121 10 30 ADEERN C=CC[C@H](O)CC/C=C\CO 393575237 573965906 /nfs/dbraw/zinc/96/59/06/573965906.db2.gz SIXVCOJMTNPKGC-LVCFMKKZSA-N 0 0 156.225 1.252 10 30 ADEERN CC/C=C/CC#C[C@@H](C)O 238219472 573965913 /nfs/dbraw/zinc/96/59/13/573965913.db2.gz NFPNUMDENGEQCW-XNPJLODASA-N 0 0 138.210 1.727 10 30 ADEERN C[C@@](O)(C=O)C1CCCCC1 85073697 573965921 /nfs/dbraw/zinc/96/59/21/573965921.db2.gz YOZRDYJSGFVTPF-SECBINFHSA-N 0 0 156.225 1.517 10 30 ADEERN CC1(C)CCC[C@]2(C=O)O[C@]12C 238219217 573965950 /nfs/dbraw/zinc/96/59/50/573965950.db2.gz CVVWBMJXWUILTP-NXEZZACHSA-N 0 0 168.236 1.923 10 30 ADEERN C[C@@](O)(C=O)c1ccsc1 85073908 573965962 /nfs/dbraw/zinc/96/59/62/573965962.db2.gz MJRMYZPJTTXBSE-SSDOTTSWSA-N 0 0 156.206 1.155 10 30 ADEERN C#C[C@H](O)[C@@H](C)/C=C/C(C)C 238219853 573965969 /nfs/dbraw/zinc/96/59/69/573965969.db2.gz JUISELIDMZAZIW-CAFLDADYSA-N 0 0 152.237 1.829 10 30 ADEERN CCCN(C)c1nsc(N)c1C#N 247964321 573965989 /nfs/dbraw/zinc/96/59/89/573965989.db2.gz BAACIKBJPIVVMA-UHFFFAOYSA-N 0 0 196.279 1.443 10 30 ADEERN O=CCc1nc([C@@H]2CCSC2)no1 258192225 573966019 /nfs/dbraw/zinc/96/60/19/573966019.db2.gz YQZGMFPZGBJRIN-ZCFIWIBFSA-N 0 0 198.247 1.032 10 30 ADEERN CC[C@H](C)C[C@@](C)(O)C=O 85073733 573966076 /nfs/dbraw/zinc/96/60/76/573966076.db2.gz DXNWXIFEFGEUPZ-JGVFFNPUSA-N 0 0 144.214 1.373 10 30 ADEERN CCc1ccc([C@](C)(O)C=O)cc1 85073923 573966129 /nfs/dbraw/zinc/96/61/29/573966129.db2.gz ZLHGIGQQSMDUJE-LLVKDONJSA-N 0 0 178.231 1.655 10 30 ADEERN Cc1ccc([C@](C)(O)C=O)cc1C 85073700 573966133 /nfs/dbraw/zinc/96/61/33/573966133.db2.gz YLCTXEHDIIYZLD-LLVKDONJSA-N 0 0 178.231 1.710 10 30 ADEERN C[C@](O)(C=O)Cc1ccc(Cl)cc1 85073690 573966140 /nfs/dbraw/zinc/96/61/40/573966140.db2.gz UGPQTQBYLNXVJO-SNVBAGLBSA-N 0 0 198.649 1.832 10 30 ADEERN CCO[C@H](C#N)[C@@H](C)CC 85090458 573977020 /nfs/dbraw/zinc/97/70/20/573977020.db2.gz HCGCUVUKNLARHL-JGVFFNPUSA-N 0 0 141.214 1.961 10 30 ADEERN CO[C@@H](C#N)CC(C)C 85090943 573977024 /nfs/dbraw/zinc/97/70/24/573977024.db2.gz HSJPUNUNVRATNL-SSDOTTSWSA-N 0 0 127.187 1.571 10 30 ADEERN CCO[C@](C)(C#N)C1CC1 85090505 573977036 /nfs/dbraw/zinc/97/70/36/573977036.db2.gz AFNXGSCZYKQZES-MRVPVSSYSA-N 0 0 139.198 1.715 10 30 ADEERN CO[C@@]1(C#N)CCc2ccccc21 85090767 573977040 /nfs/dbraw/zinc/97/70/40/573977040.db2.gz AQGHTXCHQCUBDF-LLVKDONJSA-N 0 0 173.215 1.998 10 30 ADEERN CC(C)(C)OCCC[C@@](C)(N)C#N 45324428 573977049 /nfs/dbraw/zinc/97/70/49/573977049.db2.gz SCAFKCMVZBWAIG-SNVBAGLBSA-N 0 0 184.283 1.823 10 30 ADEERN CO[C@@]1(C#N)CCC[C@H]1C 85091029 573977054 /nfs/dbraw/zinc/97/70/54/573977054.db2.gz POZMJSXHKSGRBH-HTQZYQBOSA-N 0 0 139.198 1.715 10 30 ADEERN CO[C@H](C#N)C(C)(C)C 85091114 573977063 /nfs/dbraw/zinc/97/70/63/573977063.db2.gz TZWCUYWRLDRMCV-ZCFIWIBFSA-N 0 0 127.187 1.571 10 30 ADEERN CCCCC(=O)C#COCC 238222257 573977065 /nfs/dbraw/zinc/97/70/65/573977065.db2.gz ILRZBFOZQUIQIS-UHFFFAOYSA-N 0 0 154.209 1.743 10 30 ADEERN CCO[C@@](C)(C#N)C1CC1 85090504 573977069 /nfs/dbraw/zinc/97/70/69/573977069.db2.gz AFNXGSCZYKQZES-QMMMGPOBSA-N 0 0 139.198 1.715 10 30 ADEERN C#Cc1ccn([C@@H](O)C(C)C)n1 238221420 573977072 /nfs/dbraw/zinc/97/70/72/573977072.db2.gz XFZJAQIHTZGAJO-VIFPVBQESA-N 0 0 164.208 1.011 10 30 ADEERN CC[C@]1(C)C[C@@](C#N)(OC)CCO1 85091058 573977074 /nfs/dbraw/zinc/97/70/74/573977074.db2.gz QFRWNHJCJVZIDX-ZJUUUORDSA-N 0 0 183.251 1.874 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)N(CCC#N)C1CC1 42548718 573977079 /nfs/dbraw/zinc/97/70/79/573977079.db2.gz PXKPTWAVIYCZQJ-WPRPVWTQSA-N 0 0 192.262 1.547 10 30 ADEERN CCO[C@@H](C#N)[C@@H](C)CC 85090460 573977081 /nfs/dbraw/zinc/97/70/81/573977081.db2.gz HCGCUVUKNLARHL-YUMQZZPRSA-N 0 0 141.214 1.961 10 30 ADEERN CCO[C@H](C#N)CC(C)C 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N#CCc1n[nH]c([C@H]2CCCS2)n1 87717260 574023768 /nfs/dbraw/zinc/02/37/68/574023768.db2.gz KNRHPXXCMGDMTN-ZCFIWIBFSA-N 0 0 194.263 1.439 10 30 ADEERN N#CC[C@@H]([NH3+])c1cc(N)c(F)cc1O 104515862 574023831 /nfs/dbraw/zinc/02/38/31/574023831.db2.gz MTGVWGVCWOPSQZ-SSDOTTSWSA-N 0 0 195.197 1.027 10 30 ADEERN COc1ccc(C(=O)[C@@H]2CO2)cc1C 259277291 574023848 /nfs/dbraw/zinc/02/38/48/574023848.db2.gz RFWGJDSXTXVRDN-JTQLQIEISA-N 0 0 192.214 1.585 10 30 ADEERN C=CCC(=O)Cc1cc(C)nn1C 128158320 574023958 /nfs/dbraw/zinc/02/39/58/574023958.db2.gz IJLNSNPBJWTKLL-UHFFFAOYSA-N 0 0 178.235 1.416 10 30 ADEERN CN(CCCC#N)c1cnccn1 259278099 574023964 /nfs/dbraw/zinc/02/39/64/574023964.db2.gz CCRJGJSOWRZLFJ-UHFFFAOYSA-N 0 0 176.223 1.217 10 30 ADEERN C=C[C@@H]([NH3+])c1cccnc1C#N 104514164 574023976 /nfs/dbraw/zinc/02/39/76/574023976.db2.gz RHFFWGGQMSLSHN-MRVPVSSYSA-N 0 0 159.192 1.139 10 30 ADEERN N#C[C@@H](N)CC1CCSCC1 143830569 574032696 /nfs/dbraw/zinc/03/26/96/574032696.db2.gz GMRUMOXQQJVYIT-QMMMGPOBSA-N 0 0 170.281 1.371 10 30 ADEERN C#Cc1ccccc1C#CCO 143819550 574032812 /nfs/dbraw/zinc/03/28/12/574032812.db2.gz PVBKYXLWROTTBC-UHFFFAOYSA-N 0 0 156.184 1.012 10 30 ADEERN C[C@H](CC#N)N1CCC(C)(O)CC1 87780988 574032817 /nfs/dbraw/zinc/03/28/17/574032817.db2.gz VNRRFRZOVZUQEO-SECBINFHSA-N 0 0 182.267 1.135 10 30 ADEERN CON(C)C(=O)c1cscc1C#N 306951461 574032832 /nfs/dbraw/zinc/03/28/32/574032832.db2.gz GMZRASLHMHWALJ-UHFFFAOYSA-N 0 0 196.231 1.253 10 30 ADEERN C=C[C@@H]1COc2ccc(C=O)cc2O1 143836590 574032855 /nfs/dbraw/zinc/03/28/55/574032855.db2.gz OSDLYAJWMTVOCP-SECBINFHSA-N 0 0 190.198 1.825 10 30 ADEERN CCC1(Cn2cnc(C#N)n2)CCC1 306958197 574032956 /nfs/dbraw/zinc/03/29/56/574032956.db2.gz VCZCUSNNKKUZPX-UHFFFAOYSA-N 0 0 190.250 1.730 10 30 ADEERN COc1ccc([C@H]2[C@H](F)[C@@H]2C=O)cc1 143751503 574032996 /nfs/dbraw/zinc/03/29/96/574032996.db2.gz RZBIWENQLXEXTJ-GMTAPVOTSA-N 0 0 194.205 1.946 10 30 ADEERN C[C@H](O)C#CCc1ccccc1 143818630 574033004 /nfs/dbraw/zinc/03/30/04/574033004.db2.gz GGIORUJBJUYKRM-JTQLQIEISA-N 0 0 160.216 1.613 10 30 ADEERN C=C[C@H]1COc2ccc(C=O)cc2O1 143836787 574033172 /nfs/dbraw/zinc/03/31/72/574033172.db2.gz OSDLYAJWMTVOCP-VIFPVBQESA-N 0 0 190.198 1.825 10 30 ADEERN CC/C(=N/OC(=O)NC)SC 143723694 574033240 /nfs/dbraw/zinc/03/32/40/574033240.db2.gz FYCNELOEEDBYQQ-YVMONPNESA-N 0 0 176.241 1.429 10 30 ADEERN C=C(C)[C@H]1CC=C(CO)C(=O)C1 143762398 574033272 /nfs/dbraw/zinc/03/32/72/574033272.db2.gz OPSMYCCDENKRHZ-QMMMGPOBSA-N 0 0 166.220 1.460 10 30 ADEERN CCC1(Nc2nccnc2C#N)CC1 306950779 574033418 /nfs/dbraw/zinc/03/34/18/574033418.db2.gz CVJLJQZYLCHWIE-UHFFFAOYSA-N 0 0 188.234 1.703 10 30 ADEERN Cc1[nH]nc(C#N)c1C1CC1 259287323 574033461 /nfs/dbraw/zinc/03/34/61/574033461.db2.gz ATAXGXCCRHMOHV-UHFFFAOYSA-N 0 0 147.181 1.467 10 30 ADEERN C#C[C@H](O)/C=C/Cc1ccccc1 143704392 574033473 /nfs/dbraw/zinc/03/34/73/574033473.db2.gz VYQSACQXOGZLIJ-JXPAYYINSA-N 0 0 172.227 1.779 10 30 ADEERN CCC1([C@@H](C#N)NCCOC)CCC1 686133741 574033570 /nfs/dbraw/zinc/03/35/70/574033570.db2.gz NFCILORNGSFDIY-SNVBAGLBSA-N 0 0 196.294 1.695 10 30 ADEERN C[C@@H](O)C#CCOCc1ccccc1 143819948 574033760 /nfs/dbraw/zinc/03/37/60/574033760.db2.gz ZKBARTHBKUNUEH-LLVKDONJSA-N 0 0 190.242 1.587 10 30 ADEERN CC(C)OCCN(C)C(=O)[C@H](C)C#N 87782770 574033772 /nfs/dbraw/zinc/03/37/72/574033772.db2.gz IJOZBOVWANSGEE-SECBINFHSA-N 0 0 198.266 1.029 10 30 ADEERN CCc1nnc2sc(C#N)c(C)n12 259287165 574033792 /nfs/dbraw/zinc/03/37/92/574033792.db2.gz ARCDMLUTTOPLNR-UHFFFAOYSA-N 0 0 192.247 1.533 10 30 ADEERN CC1(C)[C@H]2CC[C@]1(C)/C(=N/O)[C@@H]2O 143774795 574033797 /nfs/dbraw/zinc/03/37/97/574033797.db2.gz AGQWHIWSTCNMGI-KVLJUNJLSA-N 0 0 183.251 1.634 10 30 ADEERN C[C@@H]1CCCC/C1=N\OCC(N)=O 143744143 574033804 /nfs/dbraw/zinc/03/38/04/574033804.db2.gz LNBGCAQSBMDTAJ-UEDIXRFOSA-N 0 0 184.239 1.054 10 30 ADEERN N#C[C@H](N)CC1CCSCC1 143830761 574033807 /nfs/dbraw/zinc/03/38/07/574033807.db2.gz GMRUMOXQQJVYIT-MRVPVSSYSA-N 0 0 170.281 1.371 10 30 ADEERN CC1=CC(=O)C2(CC2)[C@@](C)(O)C1 143773383 574033843 /nfs/dbraw/zinc/03/38/43/574033843.db2.gz XUDMPCZFOYJDIW-VIFPVBQESA-N 0 0 166.220 1.437 10 30 ADEERN COC[C@H](C)Nc1ccncc1C#N 306960495 574033862 /nfs/dbraw/zinc/03/38/62/574033862.db2.gz ZEZFVZHVVIVYKD-QMMMGPOBSA-N 0 0 191.234 1.400 10 30 ADEERN O=C[C@H]1CCCCN1CCF 87777094 574033934 /nfs/dbraw/zinc/03/39/34/574033934.db2.gz CERRDDMHOSDIRN-MRVPVSSYSA-N 0 0 159.204 1.009 10 30 ADEERN CCC1([C@H](C#N)NCCOC)CCC1 686133736 574033951 /nfs/dbraw/zinc/03/39/51/574033951.db2.gz NFCILORNGSFDIY-JTQLQIEISA-N 0 0 196.294 1.695 10 30 ADEERN CN(C)/N=C/[C@]1(C)CCC(=O)C1 143736155 574033980 /nfs/dbraw/zinc/03/39/80/574033980.db2.gz OVMHYRZTOKNQBM-YIXGCBLDSA-N 0 0 168.240 1.293 10 30 ADEERN O=C[C@@H]1CCCCN1CCF 87777093 574034031 /nfs/dbraw/zinc/03/40/31/574034031.db2.gz CERRDDMHOSDIRN-QMMMGPOBSA-N 0 0 159.204 1.009 10 30 ADEERN C=CCC(=O)c1ccnn1CC 128178167 574034035 /nfs/dbraw/zinc/03/40/35/574034035.db2.gz NIZFPDOWCFKZQS-UHFFFAOYSA-N 0 0 164.208 1.662 10 30 ADEERN C[C@@H](CC#N)N1CCC(C)(O)CC1 87780986 574034134 /nfs/dbraw/zinc/03/41/34/574034134.db2.gz VNRRFRZOVZUQEO-VIFPVBQESA-N 0 0 182.267 1.135 10 30 ADEERN C=CC[NH2+][C@@H](C(=O)[O-])C1(CC)CCC1 686133677 574034317 /nfs/dbraw/zinc/03/43/17/574034317.db2.gz RIOAAWISNZSJDW-VIFPVBQESA-N 0 0 197.278 1.796 10 30 ADEERN Cc1cc(C2(C=O)COC2)ccc1F 259289854 574034320 /nfs/dbraw/zinc/03/43/20/574034320.db2.gz PUZACGPZXRNANM-UHFFFAOYSA-N 0 0 194.205 1.601 10 30 ADEERN Cc1ccc(C(=O)[C@H]2CO2)c(C)c1 259288657 574034353 /nfs/dbraw/zinc/03/43/53/574034353.db2.gz RSRQGWVLUJIHKD-SNVBAGLBSA-N 0 0 176.215 1.885 10 30 ADEERN COC[C@@H](C)Nc1ccncc1C#N 306960494 574034364 /nfs/dbraw/zinc/03/43/64/574034364.db2.gz ZEZFVZHVVIVYKD-MRVPVSSYSA-N 0 0 191.234 1.400 10 30 ADEERN N#Cc1cc2c3c(c1)CCN3C(=O)CC2 259288878 574034400 /nfs/dbraw/zinc/03/44/00/574034400.db2.gz BYPTWENYZTVWAQ-UHFFFAOYSA-N 0 0 198.225 1.394 10 30 ADEERN C[C@H](O)[C@H](C)Nc1cccnc1C#N 306953122 574034412 /nfs/dbraw/zinc/03/44/12/574034412.db2.gz FMRCCPZXYRNNGC-YUMQZZPRSA-N 0 0 191.234 1.134 10 30 ADEERN C=C[C@@H]1C[S@@](=O)O[C@@H]1C(C)C 197903340 574034453 /nfs/dbraw/zinc/03/44/53/574034453.db2.gz MHXCAYVRARGCMM-XLDPMVHQSA-N 0 0 174.265 1.507 10 30 ADEERN C#CC[C@@H](COC)NC(=O)CC(C)C 716966047 574034559 /nfs/dbraw/zinc/03/45/59/574034559.db2.gz WHWZWNGIYCSNFW-JTQLQIEISA-N 0 0 197.278 1.187 10 30 ADEERN C#CC[C@H](COC)NC(=O)[C@@H](C)CC 716966240 574034587 /nfs/dbraw/zinc/03/45/87/574034587.db2.gz XUKFCBCUHUPQBW-VHSXEESVSA-N 0 0 197.278 1.187 10 30 ADEERN Cn1c(N)cc(C(C)(C)C)c1C#N 259290805 574034602 /nfs/dbraw/zinc/03/46/02/574034602.db2.gz AYKQXYLQKDOWIN-UHFFFAOYSA-N 0 0 177.251 1.776 10 30 ADEERN C=C(Cl)CN[C@@H](C)C(=O)OCC 49373424 574034617 /nfs/dbraw/zinc/03/46/17/574034617.db2.gz ROJUKZSARQQANH-ZETCQYMHSA-N 0 0 191.658 1.280 10 30 ADEERN N#Cc1nc2cccc(CO)c2o1 306952183 574034641 /nfs/dbraw/zinc/03/46/41/574034641.db2.gz DXLREGVKMXLXGL-UHFFFAOYSA-N 0 0 174.159 1.192 10 30 ADEERN CC(C)(C)CCOCC#N 85319421 574034673 /nfs/dbraw/zinc/03/46/73/574034673.db2.gz IHQZOGQCBKKVMI-UHFFFAOYSA-N 0 0 141.214 1.963 10 30 ADEERN C[C@H]1CC(=O)C2=C(C1)O[C@H](O)CC2 197919418 574034781 /nfs/dbraw/zinc/03/47/81/574034781.db2.gz XZGUDUJDRLLZQW-WKEGUHRASA-N 0 0 182.219 1.368 10 30 ADEERN N#Cc1cc(-n2cccc2C#N)ncn1 308829516 574034801 /nfs/dbraw/zinc/03/48/01/574034801.db2.gz TUKFCCULCXRUJQ-UHFFFAOYSA-N 0 0 195.185 1.011 10 30 ADEERN C#CC[C@H](COC)NC(=O)CC(C)C 716966049 574034806 /nfs/dbraw/zinc/03/48/06/574034806.db2.gz WHWZWNGIYCSNFW-SNVBAGLBSA-N 0 0 197.278 1.187 10 30 ADEERN CO/C(=C\C(C)=O)C1CC1 220953086 574039192 /nfs/dbraw/zinc/03/91/92/574039192.db2.gz HRQLUHSZKMGPHO-YVMONPNESA-N 0 0 140.182 1.516 10 30 ADEERN CCCCCCCc1nc(N)n(C)n1 128222426 574039230 /nfs/dbraw/zinc/03/92/30/574039230.db2.gz GAVBXJUPWVLHGD-UHFFFAOYSA-N 0 0 196.298 1.910 10 30 ADEERN N#C[C@@H]1Cc2c(N)cccc2O1 259294063 574039294 /nfs/dbraw/zinc/03/92/94/574039294.db2.gz BFPGQWFKYCRMGX-LURJTMIESA-N 0 0 160.176 1.096 10 30 ADEERN N#Cc1ccc(NO)c([N+](=O)[O-])c1 306983529 574039331 /nfs/dbraw/zinc/03/93/31/574039331.db2.gz TUBKCJPOMPFSJZ-UHFFFAOYSA-N 0 0 179.135 1.268 10 30 ADEERN O=CCN1CCOc2ccccc2C1 112600160 574039361 /nfs/dbraw/zinc/03/93/61/574039361.db2.gz OWPWLHQLXJCDOY-UHFFFAOYSA-N 0 0 191.230 1.080 10 30 ADEERN C=CC[C@@]1(C)CCO[C@H]1O 197921712 574039393 /nfs/dbraw/zinc/03/93/93/574039393.db2.gz PGKGTKPBKHGJTF-SFYZADRCSA-N 0 0 142.198 1.308 10 30 ADEERN CCCCN1C(=O)C[C@H](C#N)[C@H]1C 259294300 574039791 /nfs/dbraw/zinc/03/97/91/574039791.db2.gz HFGULIOWLLDKBQ-RKDXNWHRSA-N 0 0 180.251 1.547 10 30 ADEERN C[C@@H]1CCC[C@H]([S@@](=O)CC=O)C1 85352327 574043995 /nfs/dbraw/zinc/04/39/95/574043995.db2.gz VPPNQPZZYRNQNF-VDDIYKPWSA-N 0 0 188.292 1.513 10 30 ADEERN COc1cccc(C2=NOC(=O)C2)c1 112985522 574044189 /nfs/dbraw/zinc/04/41/89/574044189.db2.gz FZRPFDCBIAJPNM-UHFFFAOYSA-N 0 0 191.186 1.346 10 30 ADEERN C[C@H](O)CC(C)(C)CN[C@H](C)C#N 393613914 574044299 /nfs/dbraw/zinc/04/42/99/574044299.db2.gz HUCDSRYUTMLTBO-BDAKNGLRSA-N 0 0 184.283 1.285 10 30 ADEERN CCC[C@H](O)S 112980146 574044304 /nfs/dbraw/zinc/04/43/04/574044304.db2.gz HKNNAYPWWDWHFR-SCSAIBSYSA-N 0 0 106.190 1.035 10 30 ADEERN N#CCC(=O)C1CCSCC1 112970105 574044490 /nfs/dbraw/zinc/04/44/90/574044490.db2.gz FGYYMUJSIBREQI-UHFFFAOYSA-N 0 0 169.249 1.612 10 30 ADEERN C=CC(=O)C(F)F 112963529 574044747 /nfs/dbraw/zinc/04/47/47/574044747.db2.gz LGZSUHXIIFASSC-UHFFFAOYSA-N 0 0 106.071 1.007 10 30 ADEERN C=C(C)C(=O)N(C)CC 112963342 574044764 /nfs/dbraw/zinc/04/47/64/574044764.db2.gz YLVYQHNZVBDPES-UHFFFAOYSA-N 0 0 127.187 1.041 10 30 ADEERN CCC[C@@H](O)S 112980145 574044809 /nfs/dbraw/zinc/04/48/09/574044809.db2.gz HKNNAYPWWDWHFR-BYPYZUCNSA-N 0 0 106.190 1.035 10 30 ADEERN COC(=O)c1cncc(C#N)c1C 259469730 574044834 /nfs/dbraw/zinc/04/48/34/574044834.db2.gz BCWCSSSVEDTJFD-UHFFFAOYSA-N 0 0 176.175 1.048 10 30 ADEERN CC1=CC(=O)[C@H](C)[C@H](C)C1=O 112963559 574044852 /nfs/dbraw/zinc/04/48/52/574044852.db2.gz 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/nfs/dbraw/zinc/75/40/28/517754028.db2.gz ZOKUPYAVUFRPHK-JTQLQIEISA-N 0 0 191.230 1.860 10 30 ADEERN CCc1ccnc(CC#N)c1 44371400 517856873 /nfs/dbraw/zinc/85/68/73/517856873.db2.gz IATAQQDYEUCMBW-UHFFFAOYSA-N 0 0 146.193 1.710 10 30 ADEERN CN(C)[C@H](C#N)c1ccc(O)c(O)c1 37355040 517913058 /nfs/dbraw/zinc/91/30/58/517913058.db2.gz DURUFLYCTDBYQG-MRVPVSSYSA-N 0 0 192.218 1.224 10 30 ADEERN C[C@@H]1[C@@H](C=O)N1C(C)(C)C 100208663 518181107 /nfs/dbraw/zinc/18/11/07/518181107.db2.gz NYLGZYSHTYIWDO-UMPGHQJDSA-N 0 0 141.214 1.057 10 30 ADEERN C[C@H]1CCC[C@@H](CC=O)O1 75528778 518184127 /nfs/dbraw/zinc/18/41/27/518184127.db2.gz IOIZWFXKLPWYLT-YUMQZZPRSA-N 0 0 142.198 1.533 10 30 ADEERN C#C/C=C\C(C)C 111350330 518237284 /nfs/dbraw/zinc/23/72/84/518237284.db2.gz YPAAIRQADKROCE-WAYWQWQTSA-N 0 0 94.157 1.832 10 30 ADEERN C#CCN1C(=O)CCc2ccccc21 34406097 518262271 /nfs/dbraw/zinc/26/22/71/518262271.db2.gz QBBSWPGOFAPODI-UHFFFAOYSA-N 0 0 185.226 1.599 10 30 ADEERN C#CCN1C(=O)CNc2ccccc21 57927485 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/nfs/dbraw/zinc/79/88/77/630798877.db2.gz UQJPQLVFTPIIBA-XWLWVQCSSA-N 0 0 192.258 1.845 10 30 ADEERN N#CCCCCCC(=O)N1CC=CC1 910016824 630799033 /nfs/dbraw/zinc/79/90/33/630799033.db2.gz AHRGPGNHWVRXCN-UHFFFAOYSA-N 0 0 192.262 1.859 10 30 ADEERN CN(C)C(=O)OCSCCC#N 917847111 630799271 /nfs/dbraw/zinc/79/92/71/630799271.db2.gz FDCPGMJPXLCIJE-UHFFFAOYSA-N 0 0 188.252 1.289 10 30 ADEERN N#CCCSCOC(=O)C1CC1 917847878 630799491 /nfs/dbraw/zinc/79/94/91/630799491.db2.gz PZUNYZDGRLFEAE-UHFFFAOYSA-N 0 0 185.248 1.544 10 30 ADEERN CC(=O)OCCSCCC#N 917847162 630799499 /nfs/dbraw/zinc/79/94/99/630799499.db2.gz HMOTXIYRGYEYEG-UHFFFAOYSA-N 0 0 173.237 1.196 10 30 ADEERN CC1=NO[C@@H](CSCCC#N)C1 917847415 630799837 /nfs/dbraw/zinc/79/98/37/630799837.db2.gz JPFKMQFAJUPFAO-MRVPVSSYSA-N 0 0 184.264 1.798 10 30 ADEERN N#CC1CCC(Cn2ccnn2)CC1 917704615 630800103 /nfs/dbraw/zinc/80/01/03/630800103.db2.gz KPUWJKMAWNNECF-UHFFFAOYSA-N 0 0 190.250 1.608 10 30 ADEERN C[C@@H](O)CSCCC#N 917847164 630800437 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630803051 /nfs/dbraw/zinc/80/30/51/630803051.db2.gz RVIFFGQVEXUYSO-UHFFFAOYSA-N 0 0 199.231 1.086 10 30 ADEERN C#CCOC(=O)c1c(CC)noc1C 918043970 630803478 /nfs/dbraw/zinc/80/34/78/630803478.db2.gz FCHIOWJFGOGIAE-UHFFFAOYSA-N 0 0 193.202 1.335 10 30 ADEERN C=C(C)CCn1ccnc1[N+](=O)[O-] 918377098 630804436 /nfs/dbraw/zinc/80/44/36/630804436.db2.gz CBPMZZHQPBEACX-UHFFFAOYSA-N 0 0 181.195 1.758 10 30 ADEERN C#CC[C@@H]1CCCN(C(=O)CCF)C1 911515554 630804121 /nfs/dbraw/zinc/80/41/21/630804121.db2.gz JGQGVXMFWWCPKF-SNVBAGLBSA-N 0 0 197.253 1.608 10 30 ADEERN N#CCCCn1cnc2nccnc21 918396240 630804380 /nfs/dbraw/zinc/80/43/80/630804380.db2.gz HIKGVNQIGCJBAG-UHFFFAOYSA-N 0 0 187.206 1.130 10 30 ADEERN C#CC1CCN(C(=O)CCF)CC1 911547627 630804822 /nfs/dbraw/zinc/80/48/22/630804822.db2.gz NOQLRSGJIIPMTI-UHFFFAOYSA-N 0 0 183.226 1.218 10 30 ADEERN N#CC1(CNC(=O)CCF)CCC1 910942907 630804913 /nfs/dbraw/zinc/80/49/13/630804913.db2.gz BLYFGLYFKCZSFR-UHFFFAOYSA-N 0 0 184.214 1.156 10 30 ADEERN C#CC[C@H]1CCCN(C(=O)CCF)C1 911515551 630805835 /nfs/dbraw/zinc/80/58/35/630805835.db2.gz JGQGVXMFWWCPKF-JTQLQIEISA-N 0 0 197.253 1.608 10 30 ADEERN C=CCN1C(=O)SC(C)(C)C1=O 33648737 630806113 /nfs/dbraw/zinc/80/61/13/630806113.db2.gz CXJHVZICXOPGIG-UHFFFAOYSA-N 0 0 185.248 1.646 10 30 ADEERN CC(C)c1n[nH]cc1C(=O)OCC#N 919120767 630806361 /nfs/dbraw/zinc/80/63/61/630806361.db2.gz ALJCRIJDFRVOPQ-UHFFFAOYSA-N 0 0 193.206 1.213 10 30 ADEERN C=CCOC(=O)c1c[nH]nc1C(C)C 919120911 630806866 /nfs/dbraw/zinc/80/68/66/630806866.db2.gz VKNMGELLGGTKAF-UHFFFAOYSA-N 0 0 194.234 1.876 10 30 ADEERN C#CCOC(=O)c1c[nH]nc1C(C)C 919120795 630808121 /nfs/dbraw/zinc/80/81/21/630808121.db2.gz CUOLWJAMHRAHMS-UHFFFAOYSA-N 0 0 192.218 1.323 10 30 ADEERN C=C(C)COC(=O)c1ccnc(C)n1 919465643 630808823 /nfs/dbraw/zinc/80/88/23/630808823.db2.gz BNTUPMTWGJEDGJ-UHFFFAOYSA-N 0 0 192.218 1.518 10 30 ADEERN C#CCNC(=O)N[C@@H](C)C1(C)CC1 911729989 630809284 /nfs/dbraw/zinc/80/92/84/630809284.db2.gz LYIMSBSOXRQZCB-QMMMGPOBSA-N 0 0 180.251 1.107 10 30 ADEERN Cc1ccc(C(=O)OCC#N)c(C)n1 919541250 630809499 /nfs/dbraw/zinc/80/94/99/630809499.db2.gz SPIMSVUMHONHND-UHFFFAOYSA-N 0 0 190.202 1.379 10 30 ADEERN Cc1cc(C)n(CC#N)c(=O)c1Cl 919264001 630809840 /nfs/dbraw/zinc/80/98/40/630809840.db2.gz ZWSWDVFJCMYHPI-UHFFFAOYSA-N 0 0 196.637 1.642 10 30 ADEERN C#CCNC(=O)N[C@H](C)C1(C)CC1 911729988 630810072 /nfs/dbraw/zinc/81/00/72/630810072.db2.gz LYIMSBSOXRQZCB-MRVPVSSYSA-N 0 0 180.251 1.107 10 30 ADEERN C=C(C)COC(=O)c1cc(C)n(C)n1 919589160 630810358 /nfs/dbraw/zinc/81/03/58/630810358.db2.gz PUTXZZDQDIPAOV-UHFFFAOYSA-N 0 0 194.234 1.461 10 30 ADEERN N#CCOC(=O)COC1CCCCC1 919372650 630810496 /nfs/dbraw/zinc/81/04/96/630810496.db2.gz AHTYKQQRXWHWTN-UHFFFAOYSA-N 0 0 197.234 1.402 10 30 ADEERN C=CCOC(=O)Cc1ccc(C)nc1 919487998 630810574 /nfs/dbraw/zinc/81/05/74/630810574.db2.gz BWXDIOUWEQRCFM-UHFFFAOYSA-N 0 0 191.230 1.662 10 30 ADEERN CC(C)(C#N)C(=O)OCc1ccno1 919350556 630811030 /nfs/dbraw/zinc/81/10/30/630811030.db2.gz FFJNOEKWYGBKDB-UHFFFAOYSA-N 0 0 194.190 1.268 10 30 ADEERN C#CCOC(=O)c1ccc(C)nc1C 919541179 630811097 /nfs/dbraw/zinc/81/10/97/630811097.db2.gz ORDTYCXIDVDMQQ-UHFFFAOYSA-N 0 0 189.214 1.488 10 30 ADEERN C#CCN(CC)C(=O)NCC1CCC1 919908028 630811368 /nfs/dbraw/zinc/81/13/68/630811368.db2.gz YGYIZKBWNCDUDN-UHFFFAOYSA-N 0 0 194.278 1.451 10 30 ADEERN C#CC1(F)CN(C(=O)/C(C)=C\C)C1 919917738 630811415 /nfs/dbraw/zinc/81/14/15/630811415.db2.gz HKVVYADHEHKNTB-YWEYNIOJSA-N 0 0 181.210 1.136 10 30 ADEERN C#CCN(CC)C(=O)NCC(C)(C)C 919919974 630811479 /nfs/dbraw/zinc/81/14/79/630811479.db2.gz VDYBRCISQXSCPA-UHFFFAOYSA-N 0 0 196.294 1.697 10 30 ADEERN C=CCCNC(=O)[C@@H]1CC1(C)C 232920934 630812979 /nfs/dbraw/zinc/81/29/79/630812979.db2.gz UCCGGQJGIRFYQA-QMMMGPOBSA-N 0 0 167.252 1.725 10 30 ADEERN C#CC1(F)CN(C(=O)/C(F)=C/CC)C1 919955723 630811620 /nfs/dbraw/zinc/81/16/20/630811620.db2.gz JCSDKKSNTJULQI-YVMONPNESA-N 0 0 199.200 1.434 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C(/C)CC)C1 919947073 630812426 /nfs/dbraw/zinc/81/24/26/630812426.db2.gz JKFBFHZJXKWEHM-TWGQIWQCSA-N 0 0 195.237 1.526 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C/C=C/C)C1 919867143 630812556 /nfs/dbraw/zinc/81/25/56/630812556.db2.gz GYQCHJYOZKUSHR-TWTPFVCWSA-N 0 0 193.221 1.302 10 30 ADEERN C#CCN(CC)C(=O)NC(CC)CC 919897939 630812597 /nfs/dbraw/zinc/81/25/97/630812597.db2.gz RWTMLBGKCOWTQU-UHFFFAOYSA-N 0 0 196.294 1.840 10 30 ADEERN C#CC1(F)CN(C(=O)C2=CCCC2)C1 919917839 630812699 /nfs/dbraw/zinc/81/26/99/630812699.db2.gz IXBIRNFBJZEVPY-UHFFFAOYSA-N 0 0 193.221 1.280 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C\SC)C1 919918724 630812723 /nfs/dbraw/zinc/81/27/23/630812723.db2.gz QLTMPNLMGYYLTK-PLNGDYQASA-N 0 0 199.250 1.047 10 30 ADEERN C#CC1(F)CN(C(=O)/C(C)=C/C)C1 919917733 630813011 /nfs/dbraw/zinc/81/30/11/630813011.db2.gz HKVVYADHEHKNTB-XBXARRHUSA-N 0 0 181.210 1.136 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C/C2CC2)C1 919908215 630813085 /nfs/dbraw/zinc/81/30/85/630813085.db2.gz FVLYBRYZHDFJNF-AATRIKPKSA-N 0 0 193.221 1.136 10 30 ADEERN C#CC1(F)CN(C(=O)C(C)=C(C)C)C1 919918687 630813303 /nfs/dbraw/zinc/81/33/03/630813303.db2.gz PZWGFXHXSWNFDV-UHFFFAOYSA-N 0 0 195.237 1.526 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C/CCC)C1 919878660 630813312 /nfs/dbraw/zinc/81/33/12/630813312.db2.gz JACULXOIVIXLQC-VOTSOKGWSA-N 0 0 195.237 1.526 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C/C=C\C)C1 919867142 630813341 /nfs/dbraw/zinc/81/33/41/630813341.db2.gz GYQCHJYOZKUSHR-AIJKMKQJSA-N 0 0 193.221 1.302 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C\CCC)C1 919878652 630813468 /nfs/dbraw/zinc/81/34/68/630813468.db2.gz JACULXOIVIXLQC-SREVYHEPSA-N 0 0 195.237 1.526 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C/SC)C1 919918725 630813509 /nfs/dbraw/zinc/81/35/09/630813509.db2.gz QLTMPNLMGYYLTK-SNAWJCMRSA-N 0 0 199.250 1.047 10 30 ADEERN N#CC1(CNC(=O)CCF)CCCC1 911870337 630813563 /nfs/dbraw/zinc/81/35/63/630813563.db2.gz CDJMBMHVNAMQKE-UHFFFAOYSA-N 0 0 198.241 1.546 10 30 ADEERN CC1(C)C[C@H]1C(=O)NCCC#N 232920805 630813637 /nfs/dbraw/zinc/81/36/37/630813637.db2.gz PUZYAHVRLALHCH-ZETCQYMHSA-N 0 0 166.224 1.062 10 30 ADEERN C#CC1(F)CN(C(=O)/C(F)=C\CC)C1 919955713 630813658 /nfs/dbraw/zinc/81/36/58/630813658.db2.gz JCSDKKSNTJULQI-VMPITWQZSA-N 0 0 199.200 1.434 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C(\C)CC)C1 919947072 630813663 /nfs/dbraw/zinc/81/36/63/630813663.db2.gz JKFBFHZJXKWEHM-RMKNXTFCSA-N 0 0 195.237 1.526 10 30 ADEERN C#CC1(F)CN(C(=O)/C=C\C2CC2)C1 919908216 630813747 /nfs/dbraw/zinc/81/37/47/630813747.db2.gz FVLYBRYZHDFJNF-WAYWQWQTSA-N 0 0 193.221 1.136 10 30 ADEERN C#CC1(F)CN(C(=O)C=C2CCC2)C1 919917287 630813881 /nfs/dbraw/zinc/81/38/81/630813881.db2.gz CRTANOUTYQLYNP-UHFFFAOYSA-N 0 0 193.221 1.280 10 30 ADEERN CON=CC(=O)N(C)c1ccsc1 912003071 630814361 /nfs/dbraw/zinc/81/43/61/630814361.db2.gz FRBAKPSFKBZGQN-UHFFFAOYSA-N 0 0 198.247 1.343 10 30 ADEERN C=C(C)CSc1nnc2[nH]cnn12 920112457 630814448 /nfs/dbraw/zinc/81/44/48/630814448.db2.gz ZXMNXFGELGHKFS-UHFFFAOYSA-N 0 0 195.251 1.121 10 30 ADEERN C#C[C@@H]1CCCN(C(=O)CCF)C1 912047512 630814483 /nfs/dbraw/zinc/81/44/83/630814483.db2.gz NBONCHIXSQXZLW-SECBINFHSA-N 0 0 183.226 1.218 10 30 ADEERN CCON=C(C)Cn1nc(C)cc1C 920400084 630814607 /nfs/dbraw/zinc/81/46/07/630814607.db2.gz BKTAGNSPPPBXGO-UHFFFAOYSA-N 0 0 195.266 1.912 10 30 ADEERN CC#CCCn1cc(C)sc1=O 920324486 630814847 /nfs/dbraw/zinc/81/48/47/630814847.db2.gz GPEOFWDNHSDISM-UHFFFAOYSA-N 0 0 181.260 1.632 10 30 ADEERN Cc1[nH]nc(NC(=O)CC#N)c1Cl 912132770 630815434 /nfs/dbraw/zinc/81/54/34/630815434.db2.gz FUMBXXADMKHYKH-UHFFFAOYSA-N 0 0 198.613 1.224 10 30 ADEERN C#C[C@H]1CCCN(C(=O)CCF)C1 912047513 630816234 /nfs/dbraw/zinc/81/62/34/630816234.db2.gz NBONCHIXSQXZLW-VIFPVBQESA-N 0 0 183.226 1.218 10 30 ADEERN C=CCCSc1nnc2[nH]cnn12 920161758 630816317 /nfs/dbraw/zinc/81/63/17/630816317.db2.gz HHMPPHLHMJCTIL-UHFFFAOYSA-N 0 0 195.251 1.121 10 30 ADEERN N#CC[C@@H]1CCCN(C(=O)CCF)C1 912293225 630816681 /nfs/dbraw/zinc/81/66/81/630816681.db2.gz XMSQHXVCKAQPMR-VIFPVBQESA-N 0 0 198.241 1.498 10 30 ADEERN C=CCCNC(=O)[C@@H]1[C@H](C)[C@@H]1OCC 912379991 630816703 /nfs/dbraw/zinc/81/67/03/630816703.db2.gz ZJQSBIAKUCPYRP-AEJSXWLSSA-N 0 0 197.278 1.350 10 30 ADEERN C=CCCNC(=O)c1[nH]cnc1CC 912379065 630816721 /nfs/dbraw/zinc/81/67/21/630816721.db2.gz MPGOKBQHFGJOKK-UHFFFAOYSA-N 0 0 193.250 1.278 10 30 ADEERN C=CCCNC(=O)[C@@H](O)/C=C/CCC 912379732 630816835 /nfs/dbraw/zinc/81/68/35/630816835.db2.gz WMYBFBHDZPEISJ-JARNTUPDSA-N 0 0 197.278 1.396 10 30 ADEERN C=CCCNC(=O)/C=C(/C)Cl 912378477 630817168 /nfs/dbraw/zinc/81/71/68/630817168.db2.gz GUXJDHJFXZQEPH-SREVYHEPSA-N 0 0 173.643 1.821 10 30 ADEERN C#CCN(C(=O)OCCF)C(C)C 921430727 630821679 /nfs/dbraw/zinc/82/16/79/630821679.db2.gz DDSGIDCNXVKZAD-UHFFFAOYSA-N 0 0 187.214 1.436 10 30 ADEERN C=CCCNC(=O)[C@H](O)/C=C\CCC 912379731 630817306 /nfs/dbraw/zinc/81/73/06/630817306.db2.gz WMYBFBHDZPEISJ-GQYWMQPJSA-N 0 0 197.278 1.396 10 30 ADEERN C[C@H](C#N)N(C(=O)CCF)C1CC1 912411306 630817418 /nfs/dbraw/zinc/81/74/18/630817418.db2.gz PDTOGTQWDVSGRN-SSDOTTSWSA-N 0 0 184.214 1.249 10 30 ADEERN C=CCCNC(=O)CCF 912378448 630817463 /nfs/dbraw/zinc/81/74/63/630817463.db2.gz FQZSRKJAHHPSIS-UHFFFAOYSA-N 0 0 145.177 1.038 10 30 ADEERN C#CCN(C(=O)C(C)C)C1CSC1 912371810 630817539 /nfs/dbraw/zinc/81/75/39/630817539.db2.gz OGWKBFOTADPUKG-UHFFFAOYSA-N 0 0 197.303 1.220 10 30 ADEERN C#CCN(C(=O)/C=C\C)C1CSC1 912361948 630817549 /nfs/dbraw/zinc/81/75/49/630817549.db2.gz LUNSJCVOPGRTQM-HYXAFXHYSA-N 0 0 195.287 1.140 10 30 ADEERN C=CCCNC(=O)[C@@H]1[C@@H](C)[C@H]1OCC 912379995 630817579 /nfs/dbraw/zinc/81/75/79/630817579.db2.gz ZJQSBIAKUCPYRP-OPRDCNLKSA-N 0 0 197.278 1.350 10 30 ADEERN C=CCCNC(=O)/C=C(\C)Cl 912378478 630817711 /nfs/dbraw/zinc/81/77/11/630817711.db2.gz GUXJDHJFXZQEPH-VOTSOKGWSA-N 0 0 173.643 1.821 10 30 ADEERN C=CCCNC(=O)[C@H](O)/C=C/CCC 912379733 630817823 /nfs/dbraw/zinc/81/78/23/630817823.db2.gz WMYBFBHDZPEISJ-QROSGCPLSA-N 0 0 197.278 1.396 10 30 ADEERN C[C@@H](C#N)N(C(=O)CCF)C1CC1 912411310 630818048 /nfs/dbraw/zinc/81/80/48/630818048.db2.gz PDTOGTQWDVSGRN-ZETCQYMHSA-N 0 0 184.214 1.249 10 30 ADEERN C#CCN(C(=O)CCC)C1CSC1 912372717 630818115 /nfs/dbraw/zinc/81/81/15/630818115.db2.gz TUGRQQMRUPPLJR-UHFFFAOYSA-N 0 0 197.303 1.364 10 30 ADEERN C=CCCNC(=O)C(=O)C(C)(C)CC 912378449 630818220 /nfs/dbraw/zinc/81/82/20/630818220.db2.gz FSMLINPOEGZEMY-UHFFFAOYSA-N 0 0 197.278 1.684 10 30 ADEERN N#CC[C@H]1CCCN(C(=O)CCF)C1 912293218 630818224 /nfs/dbraw/zinc/81/82/24/630818224.db2.gz XMSQHXVCKAQPMR-SECBINFHSA-N 0 0 198.241 1.498 10 30 ADEERN C=CCCNC(=O)[C@@H]1[C@H](C)[C@H]1OCC 912379994 630818297 /nfs/dbraw/zinc/81/82/97/630818297.db2.gz ZJQSBIAKUCPYRP-IVZWLZJFSA-N 0 0 197.278 1.350 10 30 ADEERN CC#CC(=O)N(C)Cc1ccns1 912339157 630818351 /nfs/dbraw/zinc/81/83/51/630818351.db2.gz MTEJJCAOOHBXRD-UHFFFAOYSA-N 0 0 194.259 1.125 10 30 ADEERN C=CC(C)(C)Nc1ccnc(C#N)c1 912359646 630818358 /nfs/dbraw/zinc/81/83/58/630818358.db2.gz QHIQYDJSVBPHRG-UHFFFAOYSA-N 0 0 187.246 1.752 10 30 ADEERN C=CCCNC(=O)[C@@H](O)/C=C\CCC 912379730 630818504 /nfs/dbraw/zinc/81/85/04/630818504.db2.gz WMYBFBHDZPEISJ-DMEOUFDRSA-N 0 0 197.278 1.396 10 30 ADEERN C=CCCNC(=O)[C@H]1[C@@H](OCC)[C@@H]1C 912379993 630818573 /nfs/dbraw/zinc/81/85/73/630818573.db2.gz ZJQSBIAKUCPYRP-BBBLOLIVSA-N 0 0 197.278 1.350 10 30 ADEERN C#CCN(C(=O)/C=C/C)C1CSC1 912361728 630818613 /nfs/dbraw/zinc/81/86/13/630818613.db2.gz LUNSJCVOPGRTQM-HWKANZROSA-N 0 0 195.287 1.140 10 30 ADEERN C#CCN(CC)C(=O)COCCC=C 920744325 630818615 /nfs/dbraw/zinc/81/86/15/630818615.db2.gz BNFYCNCXKWIQHJ-UHFFFAOYSA-N 0 0 195.262 1.061 10 30 ADEERN CCO[C@@H](CC)C(=O)OCCCC#N 920671846 630818771 /nfs/dbraw/zinc/81/87/71/630818771.db2.gz CUINLVSNBOAULT-VIFPVBQESA-N 0 0 199.250 1.648 10 30 ADEERN C=C1CN(C(=O)/C=C(\C)CC)C1 912444972 630818934 /nfs/dbraw/zinc/81/89/34/630818934.db2.gz DAWJUZSEAGHXHM-VMPITWQZSA-N 0 0 165.236 1.741 10 30 ADEERN C=C1CN(C(=O)/C(C)=C\C)C1 912447253 630819181 /nfs/dbraw/zinc/81/91/81/630819181.db2.gz 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CCO[C@H](CC)C(=O)OCCCC#N 920671845 630819558 /nfs/dbraw/zinc/81/95/58/630819558.db2.gz CUINLVSNBOAULT-SECBINFHSA-N 0 0 199.250 1.648 10 30 ADEERN C=C1CN(C(=O)/C(F)=C/CC)C1 912446510 630819578 /nfs/dbraw/zinc/81/95/78/630819578.db2.gz ULRPDMRZSRHZSV-YWEYNIOJSA-N 0 0 169.199 1.648 10 30 ADEERN C=C1CN(C(=O)/C=C/C=C\C)C1 912445635 630819656 /nfs/dbraw/zinc/81/96/56/630819656.db2.gz AKVRDZCGTSBZOK-DNVGVPOPSA-N 0 0 163.220 1.517 10 30 ADEERN C#CCONC(=O)C1(C2CC2)CCC1 912450340 630819675 /nfs/dbraw/zinc/81/96/75/630819675.db2.gz OWYDLSFJGBKVLK-UHFFFAOYSA-N 0 0 193.246 1.248 10 30 ADEERN C=C1CN(C(=O)/C=C(/C)CC)C1 912444975 630819738 /nfs/dbraw/zinc/81/97/38/630819738.db2.gz DAWJUZSEAGHXHM-YVMONPNESA-N 0 0 165.236 1.741 10 30 ADEERN C=C1CN(C(=O)[C@H](C)[C@H]2CCCO2)C1 912446268 630819811 /nfs/dbraw/zinc/81/98/11/630819811.db2.gz ONGOMWMJTSHDKY-NXEZZACHSA-N 0 0 195.262 1.200 10 30 ADEERN C=C1CN(C(=O)/C=C(/C)Cl)C1 912444844 630819836 /nfs/dbraw/zinc/81/98/36/630819836.db2.gz 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165.236 1.124 10 30 ADEERN N#CCCCCN1CC[C@](F)(C#N)C1 615644505 630830722 /nfs/dbraw/zinc/83/07/22/630830722.db2.gz GMBUMDGUIXQLDV-JTQLQIEISA-N 0 0 195.241 1.618 10 30 ADEERN C#C[C@@H](CC)NC(=O)CCSC 233906283 630831074 /nfs/dbraw/zinc/83/10/74/630831074.db2.gz NZSGOSHAVJWUEL-QMMMGPOBSA-N 0 0 185.292 1.268 10 30 ADEERN C=C(C)CNC(=O)[C@H]1CCO[C@H]1CC 233938052 630831115 /nfs/dbraw/zinc/83/11/15/630831115.db2.gz GKKAHPKACSAEDX-UWVGGRQHSA-N 0 0 197.278 1.494 10 30 ADEERN C#CCN(C)C(=O)[C@@H](C)C1CC1 164063721 630831505 /nfs/dbraw/zinc/83/15/05/630831505.db2.gz GZCLBHKOLLELQB-QMMMGPOBSA-N 0 0 165.236 1.124 10 30 ADEERN C#Cc1ccc(C(=O)OCC)nc1 238261732 630831786 /nfs/dbraw/zinc/83/17/86/630831786.db2.gz HMGUGHUCDWLVRS-UHFFFAOYSA-N 0 0 175.187 1.240 10 30 ADEERN C=CC[C@@H](NC(C)C)C(=O)OC 238346871 630831735 /nfs/dbraw/zinc/83/17/35/630831735.db2.gz QZIXEGBLEVIEIW-MRVPVSSYSA-N 0 0 171.240 1.102 10 30 ADEERN C=CC[C@H](NCCC)C(=O)OC 238250530 630831922 /nfs/dbraw/zinc/83/19/22/630831922.db2.gz JRLAPAIYTNYPNA-QMMMGPOBSA-N 0 0 171.240 1.104 10 30 ADEERN C=CC[C@H](NC(C)C)C(=O)OC 238799177 630832452 /nfs/dbraw/zinc/83/24/52/630832452.db2.gz QZIXEGBLEVIEIW-QMMMGPOBSA-N 0 0 171.240 1.102 10 30 ADEERN C=CCCCC(=O)N1CCOCC1 164059138 630832666 /nfs/dbraw/zinc/83/26/66/630832666.db2.gz CWMTWYFSBYKOBF-UHFFFAOYSA-N 0 0 183.251 1.202 10 30 ADEERN N#CCCCCC(=O)OCCCCO 238660638 630833443 /nfs/dbraw/zinc/83/34/43/630833443.db2.gz JPZBECDSSVXNMF-UHFFFAOYSA-N 0 0 199.250 1.386 10 30 ADEERN C#CCN(CC)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 249987629 630833739 /nfs/dbraw/zinc/83/37/39/630833739.db2.gz MLVRLLYDXLZGLN-JGPRNRPPSA-N 0 0 191.274 1.514 10 30 ADEERN CC(C)(C#N)CNCc1ccoc1 164666285 630834157 /nfs/dbraw/zinc/83/41/57/630834157.db2.gz ZXFBSTXSEFBKPA-UHFFFAOYSA-N 0 0 178.235 1.919 10 30 ADEERN C#CCN(CC)C(=O)C[C@H](C)CC 164670721 630834358 /nfs/dbraw/zinc/83/43/58/630834358.db2.gz BDVVHRAPQMOERJ-SNVBAGLBSA-N 0 0 181.279 1.904 10 30 ADEERN CC[C@H](C)CC(=O)NCCC#N 164365818 630834609 /nfs/dbraw/zinc/83/46/09/630834609.db2.gz ATHXATZFMCPXAK-QMMMGPOBSA-N 0 0 168.240 1.452 10 30 ADEERN C#CCN(CC)C(=O)[C@@H]1[C@H]2CCC[C@H]21 253177683 630834736 /nfs/dbraw/zinc/83/47/36/630834736.db2.gz BCBWHYWPRJHYNT-URLYPYJESA-N 0 0 191.274 1.514 10 30 ADEERN C=C[C@@H]1C[C@@H]1/C(=N/C)OC 222346142 630834812 /nfs/dbraw/zinc/83/48/12/630834812.db2.gz IQBROBYRGAWNTF-PNZIDKJXSA-N 0 0 139.198 1.483 10 30 ADEERN CC[C@@H](C)CC(=O)NCCC#N 164365700 630834856 /nfs/dbraw/zinc/83/48/56/630834856.db2.gz ATHXATZFMCPXAK-MRVPVSSYSA-N 0 0 168.240 1.452 10 30 ADEERN C#CCN(CC)C(=O)C[C@@H](C)CC 164670839 630835221 /nfs/dbraw/zinc/83/52/21/630835221.db2.gz BDVVHRAPQMOERJ-JTQLQIEISA-N 0 0 181.279 1.904 10 30 ADEERN CC(C)(C#N)CNCc1cncnc1 164692918 630835440 /nfs/dbraw/zinc/83/54/40/630835440.db2.gz BUWOJHJZJVCMMP-UHFFFAOYSA-N 0 0 190.250 1.116 10 30 ADEERN CO/C(C)=N\C1CC1 222346271 630836241 /nfs/dbraw/zinc/83/62/41/630836241.db2.gz IIZHVROPBPBYNK-ALCCZGGFSA-N 0 0 113.160 1.214 10 30 ADEERN CC[C@@H](C)CC(=O)N[C@@H](C#N)C1CC1 164368403 630836414 /nfs/dbraw/zinc/83/64/14/630836414.db2.gz AUEQLGHGKDEEMB-SCZZXKLOSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@H](C)CC(=O)N[C@@H](C#N)C1CC1 164368504 630836475 /nfs/dbraw/zinc/83/64/75/630836475.db2.gz AUEQLGHGKDEEMB-WPRPVWTQSA-N 0 0 194.278 1.841 10 30 ADEERN CC[C@H](C)CC(=O)N[C@H](C#N)C1CC1 164368735 630837079 /nfs/dbraw/zinc/83/70/79/630837079.db2.gz AUEQLGHGKDEEMB-WCBMZHEXSA-N 0 0 194.278 1.841 10 30 ADEERN CSC(=NC#N)N1CCCCC1 252661449 630837457 /nfs/dbraw/zinc/83/74/57/630837457.db2.gz KLOSDVJYAKSLIZ-UHFFFAOYSA-N 0 0 183.280 1.672 10 30 ADEERN CCCON=C(C)c1cc(C)nn1C 842550282 630838967 /nfs/dbraw/zinc/83/89/67/630838967.db2.gz CMNFJTSPTDKVHE-UHFFFAOYSA-N 0 0 195.266 1.879 10 30 ADEERN CCCON=Cc1ccncc1F 842550286 630839195 /nfs/dbraw/zinc/83/91/95/630839195.db2.gz CMQQDUDESBQWER-UHFFFAOYSA-N 0 0 182.198 1.981 10 30 ADEERN C#CC(=O)Nc1cccc(C)c1C 82266281 630840244 /nfs/dbraw/zinc/84/02/44/630840244.db2.gz BLJQQERAWXKLEB-UHFFFAOYSA-N 0 0 173.215 1.875 10 30 ADEERN C#CC(=O)NCCc1ccc(F)cc1 82266317 630839226 /nfs/dbraw/zinc/83/92/26/630839226.db2.gz DFGAGJLLKKMLSL-UHFFFAOYSA-N 0 0 191.205 1.118 10 30 ADEERN C#CC(=O)NCc1ccccc1F 82266284 630839577 /nfs/dbraw/zinc/83/95/77/630839577.db2.gz HMJNQGPZCDOMQS-UHFFFAOYSA-N 0 0 177.178 1.075 10 30 ADEERN C#CC(=O)N[C@@H](C)c1ccccc1 82266271 630839961 /nfs/dbraw/zinc/83/99/61/630839961.db2.gz CKGNXGBWIVCVMI-VIFPVBQESA-N 0 0 173.215 1.497 10 30 ADEERN C[C@H](NC(=O)CC#N)c1cncs1 82275144 630840020 /nfs/dbraw/zinc/84/00/20/630840020.db2.gz CRZHISRIEHIRHI-LURJTMIESA-N 0 0 195.247 1.234 10 30 ADEERN C#CC(=O)Nc1cccc(C)c1 82266244 630840060 /nfs/dbraw/zinc/84/00/60/630840060.db2.gz AMFDELWQBRMGEP-UHFFFAOYSA-N 0 0 159.188 1.567 10 30 ADEERN CCCON=Cc1c(C)nnn1CC 842550280 630840336 /nfs/dbraw/zinc/84/03/36/630840336.db2.gz CKSOXUGPPXPUPH-UHFFFAOYSA-N 0 0 196.254 1.367 10 30 ADEERN C#CC(=O)Nc1ccccc1OC 82266282 630840844 /nfs/dbraw/zinc/84/08/44/630840844.db2.gz IFSQKKFMEMBCKL-UHFFFAOYSA-N 0 0 175.187 1.267 10 30 ADEERN C#CCCNC(=O)N[C@@H](C)[C@H](C)CC 733342957 630841380 /nfs/dbraw/zinc/84/13/80/630841380.db2.gz JTMMUJZCPLUAQE-ZJUUUORDSA-N 0 0 196.294 1.744 10 30 ADEERN C#CCCNc1ccc(C#N)cc1 82496803 630841540 /nfs/dbraw/zinc/84/15/40/630841540.db2.gz MKBNFBJZPPPDDC-UHFFFAOYSA-N 0 0 170.215 1.993 10 30 ADEERN C#CCCNC(=O)NCC1CCCC1 733335670 630841549 /nfs/dbraw/zinc/84/15/49/630841549.db2.gz GQWGVAWSXOCTCF-UHFFFAOYSA-N 0 0 194.278 1.499 10 30 ADEERN C#CCCNC(=O)N[C@H](CC)CCC 733344975 630841620 /nfs/dbraw/zinc/84/16/20/630841620.db2.gz HYKUDLWGKMOGPU-SNVBAGLBSA-N 0 0 196.294 1.888 10 30 ADEERN C#C[C@H](C)NC(=O)[C@H](C)C(C)C 165283856 630841858 /nfs/dbraw/zinc/84/18/58/630841858.db2.gz CAJUJCFSVCVWEA-DTWKUNHWSA-N 0 0 167.252 1.416 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@@H](C)C(C)C 165284199 630841929 /nfs/dbraw/zinc/84/19/29/630841929.db2.gz CAJUJCFSVCVWEA-BDAKNGLRSA-N 0 0 167.252 1.416 10 30 ADEERN C#CCCNC(=O)NCCCCC#N 733347012 630841969 /nfs/dbraw/zinc/84/19/69/630841969.db2.gz LAKGJQMYZGMIJO-UHFFFAOYSA-N 0 0 193.250 1.003 10 30 ADEERN C#CCCNC(=O)N[C@@H](C)[C@@H](C)CC 733342954 630842136 /nfs/dbraw/zinc/84/21/36/630842136.db2.gz JTMMUJZCPLUAQE-UWVGGRQHSA-N 0 0 196.294 1.744 10 30 ADEERN C#CCCNC(=O)NCc1ccco1 733322011 630842215 /nfs/dbraw/zinc/84/22/15/630842215.db2.gz MNIVXPWYNLCVLB-UHFFFAOYSA-N 0 0 192.218 1.102 10 30 ADEERN C#CCCNC(=O)NCCC(C)(C)C 733337631 630842281 /nfs/dbraw/zinc/84/22/81/630842281.db2.gz IPNLVGXGSFFKLK-UHFFFAOYSA-N 0 0 196.294 1.745 10 30 ADEERN C#CCCNC(=O)NCCCC(C)C 733338544 630842338 /nfs/dbraw/zinc/84/23/38/630842338.db2.gz ZHLXPCCWWYCVLZ-UHFFFAOYSA-N 0 0 196.294 1.745 10 30 ADEERN C#CCCNC(=O)N[C@H](C)[C@H](C)CC 733342953 630842615 /nfs/dbraw/zinc/84/26/15/630842615.db2.gz JTMMUJZCPLUAQE-NXEZZACHSA-N 0 0 196.294 1.744 10 30 ADEERN C#C[C@H](C)NC(=O)CCC(C)C 165236809 630842665 /nfs/dbraw/zinc/84/26/65/630842665.db2.gz GFEDHHFELFSDLY-VIFPVBQESA-N 0 0 167.252 1.561 10 30 ADEERN C#C[C@@H](C)NC(=O)CCC(C)C 165236936 630842710 /nfs/dbraw/zinc/84/27/10/630842710.db2.gz GFEDHHFELFSDLY-SECBINFHSA-N 0 0 167.252 1.561 10 30 ADEERN C#C[C@H](C)NC(=O)CSC(C)(C)C 165276040 630842747 /nfs/dbraw/zinc/84/27/47/630842747.db2.gz KEZDVGMSMMKDCH-QMMMGPOBSA-N 0 0 199.319 1.656 10 30 ADEERN C#C[C@H](C)NC(=O)C(C)(C)CC 165239291 630842861 /nfs/dbraw/zinc/84/28/61/630842861.db2.gz FOZKXDAXHMEZOQ-QMMMGPOBSA-N 0 0 167.252 1.561 10 30 ADEERN C#CCCNC(=O)NCc1ccoc1 733344554 630842874 /nfs/dbraw/zinc/84/28/74/630842874.db2.gz XBBOCCJTFWZDOK-UHFFFAOYSA-N 0 0 192.218 1.102 10 30 ADEERN C#CCCNC(=O)NC[C@@H]1CC1(C)C 733348966 630842905 /nfs/dbraw/zinc/84/29/05/630842905.db2.gz WCQGKYIMQCEZLG-VIFPVBQESA-N 0 0 194.278 1.355 10 30 ADEERN C#CCCNC(=O)Nc1cccnc1 733336310 630842945 /nfs/dbraw/zinc/84/29/45/630842945.db2.gz OWMKGJGDWPDQOX-UHFFFAOYSA-N 0 0 189.218 1.226 10 30 ADEERN C#C[C@@H](C)NC(=O)CSC(C)(C)C 165276161 630842948 /nfs/dbraw/zinc/84/29/48/630842948.db2.gz KEZDVGMSMMKDCH-MRVPVSSYSA-N 0 0 199.319 1.656 10 30 ADEERN CCCON=C(C)c1cn[nH]c1 842551060 630852220 /nfs/dbraw/zinc/85/22/20/630852220.db2.gz NILUPASYUBGRBJ-UHFFFAOYSA-N 0 0 167.212 1.560 10 30 ADEERN C#CCCNC(=O)NCCCCCC 733339484 630843272 /nfs/dbraw/zinc/84/32/72/630843272.db2.gz WMAHZGDMRCQOEI-UHFFFAOYSA-N 0 0 196.294 1.889 10 30 ADEERN C#CCCNC(=O)N[C@@H](CC)CCC 733344974 630843284 /nfs/dbraw/zinc/84/32/84/630843284.db2.gz HYKUDLWGKMOGPU-JTQLQIEISA-N 0 0 196.294 1.888 10 30 ADEERN C#CCCn1ccnc1CC 82496774 630843494 /nfs/dbraw/zinc/84/34/94/630843494.db2.gz IERUPEDHSMRUGI-UHFFFAOYSA-N 0 0 148.209 1.469 10 30 ADEERN C#CCCNC(=O)NC[C@H]1CC1(C)C 733348965 630843539 /nfs/dbraw/zinc/84/35/39/630843539.db2.gz WCQGKYIMQCEZLG-SECBINFHSA-N 0 0 194.278 1.355 10 30 ADEERN C#CCCn1cccc(C)c1=O 82496797 630843985 /nfs/dbraw/zinc/84/39/85/630843985.db2.gz HFJWPDCERXCWPK-UHFFFAOYSA-N 0 0 161.204 1.180 10 30 ADEERN C#CCCNC(=O)Nc1cc(C)on1 733336335 630844023 /nfs/dbraw/zinc/84/40/23/630844023.db2.gz QGCPBLCIRYFMEO-UHFFFAOYSA-N 0 0 193.206 1.128 10 30 ADEERN C#CCCNC(=O)N[C@H](C)[C@@H](C)CC 733342955 630844056 /nfs/dbraw/zinc/84/40/56/630844056.db2.gz JTMMUJZCPLUAQE-VHSXEESVSA-N 0 0 196.294 1.744 10 30 ADEERN C#CCOC(=O)c1ccc(CC#N)cc1 82689159 630844062 /nfs/dbraw/zinc/84/40/62/630844062.db2.gz BALBCPGEQWUWCM-UHFFFAOYSA-N 0 0 199.209 1.543 10 30 ADEERN SCc1n[nH]c2ccccc12 224572449 630845780 /nfs/dbraw/zinc/84/57/80/630845780.db2.gz FJSGDLSDDJIEMO-UHFFFAOYSA-N 0 0 164.233 1.993 10 30 ADEERN C=C1CCN(C(=O)C2=COCC2)CC1 734126721 630848437 /nfs/dbraw/zinc/84/84/37/630848437.db2.gz DRCRJAREEFPLRQ-UHFFFAOYSA-N 0 0 193.246 1.469 10 30 ADEERN C=CCCOC(=O)c1cnn(CC)c1 734079531 630849059 /nfs/dbraw/zinc/84/90/59/630849059.db2.gz ASKOUEQWVWANBB-UHFFFAOYSA-N 0 0 194.234 1.636 10 30 ADEERN C#CCCOC(=O)c1cnn(CC)c1 734079533 630849187 /nfs/dbraw/zinc/84/91/87/630849187.db2.gz AVLBWXVFDNHDQJ-UHFFFAOYSA-N 0 0 192.218 1.083 10 30 ADEERN C=C1CCN(C(=O)OC)CC1 167418349 630849540 /nfs/dbraw/zinc/84/95/40/630849540.db2.gz HVCIYFJKIDPAGH-UHFFFAOYSA-N 0 0 155.197 1.405 10 30 ADEERN C=C1CCN(Cc2nonc2C)CC1 734148567 630850075 /nfs/dbraw/zinc/85/00/75/630850075.db2.gz AFLLBUJEEMVOHI-UHFFFAOYSA-N 0 0 193.250 1.530 10 30 ADEERN C#CCN(CC#C)Cc1cccc(O)c1 769443179 630850657 /nfs/dbraw/zinc/85/06/57/630850657.db2.gz RINQYHFNWDAILR-UHFFFAOYSA-N 0 0 199.253 1.461 10 30 ADEERN C=C1CCC(CNC(=O)NC)CC1 226258998 630850698 /nfs/dbraw/zinc/85/06/98/630850698.db2.gz NPYADMZNPJNLDE-UHFFFAOYSA-N 0 0 182.267 1.662 10 30 ADEERN C=C(Cl)CN1CCC(=O)[C@@H](C)C1 167967224 630851456 /nfs/dbraw/zinc/85/14/56/630851456.db2.gz WMRQLFHGJAVKAK-ZETCQYMHSA-N 0 0 187.670 1.650 10 30 ADEERN C=C(Cl)CN1CCC(=O)[C@H](C)C1 167967115 630851476 /nfs/dbraw/zinc/85/14/76/630851476.db2.gz WMRQLFHGJAVKAK-SSDOTTSWSA-N 0 0 187.670 1.650 10 30 ADEERN CC#CCNc1cc[nH+]cc1C(=O)[O-] 167985130 630851539 /nfs/dbraw/zinc/85/15/39/630851539.db2.gz WJQBIPRJMDNTMZ-UHFFFAOYSA-N 0 0 190.202 1.215 10 30 ADEERN CCCON=C1C[C@@H](C)n2ncnc21 842551110 630852225 /nfs/dbraw/zinc/85/22/25/630852225.db2.gz AIGNFLHPUZDWEA-SSDOTTSWSA-N 0 0 194.238 1.374 10 30 ADEERN C[C@H](S)C(F)F 77944239 630852247 /nfs/dbraw/zinc/85/22/47/630852247.db2.gz ZEVJEHMNGXIGQR-REOHCLBHSA-N 0 0 112.144 1.570 10 30 ADEERN C#CCCOC(=O)Cc1cccnc1 735914203 630852403 /nfs/dbraw/zinc/85/24/03/630852403.db2.gz WXKZMAKAULACFD-UHFFFAOYSA-N 0 0 189.214 1.191 10 30 ADEERN C[C@@H](S)C(F)F 77944241 630852421 /nfs/dbraw/zinc/85/24/21/630852421.db2.gz ZEVJEHMNGXIGQR-UWTATZPHSA-N 0 0 112.144 1.570 10 30 ADEERN CCCON=C1CCC(=O)NC1(C)C 842552326 630852472 /nfs/dbraw/zinc/85/24/72/630852472.db2.gz ZOJUVOPFJZFGTG-UHFFFAOYSA-N 0 0 198.266 1.458 10 30 ADEERN C1CC[C@H](ON=C2CCCOC2)OC1 755822046 630852992 /nfs/dbraw/zinc/85/29/92/630852992.db2.gz FIMKATRCSSMRTN-JTQLQIEISA-N 0 0 199.250 1.696 10 30 ADEERN CC#CC(=O)N1CCCSC[C@@H]1C 889924092 630854416 /nfs/dbraw/zinc/85/44/16/630854416.db2.gz NGBJYZICEZCTLW-VIFPVBQESA-N 0 0 197.303 1.364 10 30 ADEERN C1CC[C@@H](ON=C2CCCOC2)OC1 755822052 630853369 /nfs/dbraw/zinc/85/33/69/630853369.db2.gz 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/nfs/dbraw/zinc/85/46/10/630854610.db2.gz ILULTRPJWGGYKY-UHFFFAOYSA-N 0 0 191.230 1.743 10 30 ADEERN CN(CC#N)CC1(O)CCCCC1 83586179 630855290 /nfs/dbraw/zinc/85/52/90/630855290.db2.gz BQRPSVIJVHLNLZ-UHFFFAOYSA-N 0 0 182.267 1.137 10 30 ADEERN C=CCOC(=O)c1ccc(Cl)nn1 168545537 630855396 /nfs/dbraw/zinc/85/53/96/630855396.db2.gz ALXAMIXYBVAAQS-UHFFFAOYSA-N 0 0 198.609 1.473 10 30 ADEERN C=CCCC[C@@H](NC(C)=O)C(=O)OC 59585279 630855524 /nfs/dbraw/zinc/85/55/24/630855524.db2.gz FGRXRVYOSWBOKV-SECBINFHSA-N 0 0 199.250 1.020 10 30 ADEERN C=C(C(=O)OCC)C1CCC1 59534862 630855980 /nfs/dbraw/zinc/85/59/80/630855980.db2.gz NZTWNZCGGMGRMR-UHFFFAOYSA-N 0 0 154.209 1.906 10 30 ADEERN C=C(C)CC[C@@H](N)C(=O)OCC 169039741 630856789 /nfs/dbraw/zinc/85/67/89/630856789.db2.gz LDQJEUOPXJCQOY-MRVPVSSYSA-N 0 0 171.240 1.233 10 30 ADEERN CC[C@](C)(CO)CS 168982931 630857510 /nfs/dbraw/zinc/85/75/10/630857510.db2.gz VSCYPYQSFODOJM-ZCFIWIBFSA-N 0 0 134.244 1.325 10 30 ADEERN CCOC=C(C(=O)CC)C(=O)CC 59848805 630857519 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631003441 /nfs/dbraw/zinc/00/34/41/631003441.db2.gz IFWMZVXOANGLLD-UHFFFAOYSA-N 0 0 193.250 1.556 10 30 ADEERN C=C[C@H](C)OC(=O)C(C)(C)OC 203463261 631003767 /nfs/dbraw/zinc/00/37/67/631003767.db2.gz JGOAPMGBOXNXAY-ZETCQYMHSA-N 0 0 172.224 1.529 10 30 ADEERN C=CC(C)(C)C(=O)Nn1cccn1 862769420 631003781 /nfs/dbraw/zinc/00/37/81/631003781.db2.gz GKZPRYXXWBNRQG-UHFFFAOYSA-N 0 0 179.223 1.165 10 30 ADEERN N#CCCCCC(=O)Nn1cccn1 862770066 631003809 /nfs/dbraw/zinc/00/38/09/631003809.db2.gz XAMSEOKMNIGVCI-UHFFFAOYSA-N 0 0 192.222 1.037 10 30 ADEERN C=C[C@@H](C)OC(=O)C(C)(C)OC 203463268 631003987 /nfs/dbraw/zinc/00/39/87/631003987.db2.gz JGOAPMGBOXNXAY-SSDOTTSWSA-N 0 0 172.224 1.529 10 30 ADEERN CC(C)C#CC(=O)N(C1CC1)C1CC1 862851186 631004054 /nfs/dbraw/zinc/00/40/54/631004054.db2.gz CVGAOZIZVLBMLZ-UHFFFAOYSA-N 0 0 191.274 1.799 10 30 ADEERN C=CCNN=C(C)[C@H]1CCCCO1 863112714 631004496 /nfs/dbraw/zinc/00/44/96/631004496.db2.gz WQDGGSMVKXTOPZ-SNVBAGLBSA-N 0 0 182.267 1.707 10 30 ADEERN C/C=C\CNC(=O)C#CC(C)C 863111635 631004506 /nfs/dbraw/zinc/00/45/06/631004506.db2.gz DVCZYJRYUCRAQU-PLNGDYQASA-N 0 0 165.236 1.338 10 30 ADEERN COCCN(C)N=C[C@@H]1CC12CC2 863112425 631004540 /nfs/dbraw/zinc/00/45/40/631004540.db2.gz RQEHCGFGSVIRKM-VIFPVBQESA-N 0 0 182.267 1.351 10 30 ADEERN C=CCNN=C(C)[C@@H]1CCCCO1 863112713 631004581 /nfs/dbraw/zinc/00/45/81/631004581.db2.gz WQDGGSMVKXTOPZ-JTQLQIEISA-N 0 0 182.267 1.707 10 30 ADEERN C#CCON=C(C)c1ccns1 863112334 631004622 /nfs/dbraw/zinc/00/46/22/631004622.db2.gz KQYVNUZFGXCKNQ-UHFFFAOYSA-N 0 0 180.232 1.517 10 30 ADEERN C/C=C/CNC(=O)C#CC(C)C 863111636 631004679 /nfs/dbraw/zinc/00/46/79/631004679.db2.gz DVCZYJRYUCRAQU-SNAWJCMRSA-N 0 0 165.236 1.338 10 30 ADEERN C=CCNN=C1CCC(C)(O)CC1 863112451 631004684 /nfs/dbraw/zinc/00/46/84/631004684.db2.gz SOKVDUIMKJVBFQ-UHFFFAOYSA-N 0 0 182.267 1.443 10 30 ADEERN C=CCNN=C(C)c1ccns1 863112652 631004709 /nfs/dbraw/zinc/00/47/09/631004709.db2.gz UZVBDYMYBYRIEA-UHFFFAOYSA-N 0 0 181.264 1.643 10 30 ADEERN C#CCCCC(C)=NNCC=C 863112825 631004767 /nfs/dbraw/zinc/00/47/67/631004767.db2.gz ZLQHIWXSMXEDCB-UHFFFAOYSA-N 0 0 164.252 1.941 10 30 ADEERN COCCN(C)N=C[C@H]1CC12CC2 863112424 631004838 /nfs/dbraw/zinc/00/48/38/631004838.db2.gz RQEHCGFGSVIRKM-SECBINFHSA-N 0 0 182.267 1.351 10 30 ADEERN C#CCCCC(C)=NNC[C@@H](O)CC 863112502 631004873 /nfs/dbraw/zinc/00/48/73/631004873.db2.gz LAQBVZWXBLBEMZ-NSHDSACASA-N 0 0 196.294 1.526 10 30 ADEERN C#CCCCC(C)=NN[C@H]1CCOC1 863110544 631004892 /nfs/dbraw/zinc/00/48/92/631004892.db2.gz VEYMMUSJSUXZIC-NSHDSACASA-N 0 0 194.278 1.544 10 30 ADEERN C#CCCCC(C)=NN(C)CCOC 863112189 631004989 /nfs/dbraw/zinc/00/49/89/631004989.db2.gz PVFKNDFAZBXBDD-UHFFFAOYSA-N 0 0 196.294 1.744 10 30 ADEERN C#CCCCC(C)=NNC[C@H](O)CC 863112501 631005028 /nfs/dbraw/zinc/00/50/28/631005028.db2.gz LAQBVZWXBLBEMZ-LLVKDONJSA-N 0 0 196.294 1.526 10 30 ADEERN C#CCON=C(C)c1nc(C)cs1 863111418 631005065 /nfs/dbraw/zinc/00/50/65/631005065.db2.gz AIDBJSPCYPTBRR-UHFFFAOYSA-N 0 0 194.259 1.825 10 30 ADEERN C=C(C)CNN=C1CCC(C)(O)CC1 863113128 631005080 /nfs/dbraw/zinc/00/50/80/631005080.db2.gz RAMOMUJGSXEDBM-UHFFFAOYSA-N 0 0 196.294 1.833 10 30 ADEERN C#CCNC(=O)NCCC(C)(C)CC 864410912 631005426 /nfs/dbraw/zinc/00/54/26/631005426.db2.gz XAWGYPIBIOYHJP-UHFFFAOYSA-N 0 0 196.294 1.745 10 30 ADEERN C#CCNC(=O)N[C@@]12CCCC[C@@H]1C2 864412556 631005587 /nfs/dbraw/zinc/00/55/87/631005587.db2.gz VQFUFJSDDSSXGY-MWLCHTKSSA-N 0 0 192.262 1.252 10 30 ADEERN C#CCNC(=O)N[C@@H](C)CC1CCC1 864414460 631005604 /nfs/dbraw/zinc/00/56/04/631005604.db2.gz HFUQJDDXJHAOSJ-VIFPVBQESA-N 0 0 194.278 1.498 10 30 ADEERN C#CCNC(=O)N[C@H]1CCCC12CC2 864407949 631005691 /nfs/dbraw/zinc/00/56/91/631005691.db2.gz RBTQAMZXROUTII-VIFPVBQESA-N 0 0 192.262 1.252 10 30 ADEERN CC[C@@H](C)NC(=O)c1coc(C#N)c1 864386010 631006065 /nfs/dbraw/zinc/00/60/65/631006065.db2.gz YRYZWACHUCQOPZ-SSDOTTSWSA-N 0 0 192.218 1.680 10 30 ADEERN CCN(CC)C(=O)c1coc(C#N)c1 864408014 631006129 /nfs/dbraw/zinc/00/61/29/631006129.db2.gz JDHJEMNHZFJHJZ-UHFFFAOYSA-N 0 0 192.218 1.633 10 30 ADEERN C#CCNC(=O)N[C@@H]1CCCC12CC2 864407948 631006307 /nfs/dbraw/zinc/00/63/07/631006307.db2.gz RBTQAMZXROUTII-SECBINFHSA-N 0 0 192.262 1.252 10 30 ADEERN C#CCNC(=O)N[C@H](C)CC1CCC1 864414459 631006341 /nfs/dbraw/zinc/00/63/41/631006341.db2.gz HFUQJDDXJHAOSJ-SECBINFHSA-N 0 0 194.278 1.498 10 30 ADEERN CCCCNC(=O)c1coc(C#N)c1 864410977 631006362 /nfs/dbraw/zinc/00/63/62/631006362.db2.gz XWOOZBVQTQUJFC-UHFFFAOYSA-N 0 0 192.218 1.681 10 30 ADEERN C#CCNC(=O)N[C@]12CCCC[C@H]1C2 864412557 631006393 /nfs/dbraw/zinc/00/63/93/631006393.db2.gz VQFUFJSDDSSXGY-ONGXEEELSA-N 0 0 192.262 1.252 10 30 ADEERN C#CCNC(=O)N[C@H]1CCCC[C@H]1F 864410173 631006446 /nfs/dbraw/zinc/00/64/46/631006446.db2.gz FCZFHAVFLZLNKL-BDAKNGLRSA-N 0 0 198.241 1.200 10 30 ADEERN N#Cc1cc(C(=O)N2CCCC2)co1 864393212 631006698 /nfs/dbraw/zinc/00/66/98/631006698.db2.gz KYTQHRYKRHKXCS-UHFFFAOYSA-N 0 0 190.202 1.387 10 30 ADEERN CC[C@H](C)NC(=O)c1coc(C#N)c1 864386011 631006713 /nfs/dbraw/zinc/00/67/13/631006713.db2.gz YRYZWACHUCQOPZ-ZETCQYMHSA-N 0 0 192.218 1.680 10 30 ADEERN CC(C)NC(=O)c1coc(C#N)c1 864372061 631006770 /nfs/dbraw/zinc/00/67/70/631006770.db2.gz FRCZACZKMAIGKK-UHFFFAOYSA-N 0 0 178.191 1.289 10 30 ADEERN C#CCNC(=O)Nc1csc(C)n1 879017742 631011448 /nfs/dbraw/zinc/01/14/48/631011448.db2.gz JIZRMLJNPQSZIX-UHFFFAOYSA-N 0 0 195.247 1.206 10 30 ADEERN C=C(C)C[C@@H](CO)Nc1cccnn1 883006428 631012309 /nfs/dbraw/zinc/01/23/09/631012309.db2.gz RKLZOSRLBIAEED-VIFPVBQESA-N 0 0 193.250 1.216 10 30 ADEERN C=C(C)C[C@@H](CO)Nc1nnc(C)o1 883005133 631012337 /nfs/dbraw/zinc/01/23/37/631012337.db2.gz FQWOCWNFICHEMG-QMMMGPOBSA-N 0 0 197.238 1.117 10 30 ADEERN C=C(C)C[C@@H](CO)Nc1cnccn1 883004205 631012645 /nfs/dbraw/zinc/01/26/45/631012645.db2.gz DVGHMYAGBVSZAE-VIFPVBQESA-N 0 0 193.250 1.216 10 30 ADEERN C=C(C)C[C@@H](CO)Nc1ncccn1 883005018 631012581 /nfs/dbraw/zinc/01/25/81/631012581.db2.gz CDLMOUIPAIVMSR-VIFPVBQESA-N 0 0 193.250 1.216 10 30 ADEERN C=C(C)C[C@H](CO)Nc1cccnn1 883006427 631012834 /nfs/dbraw/zinc/01/28/34/631012834.db2.gz RKLZOSRLBIAEED-SECBINFHSA-N 0 0 193.250 1.216 10 30 ADEERN C=C(C)C[C@@H](CO)Nc1ccccn1 883008075 631012841 /nfs/dbraw/zinc/01/28/41/631012841.db2.gz PYRDKFIDPSALNP-JTQLQIEISA-N 0 0 192.262 1.821 10 30 ADEERN C=C(C)C[C@H](CO)Nc1ncccn1 883005017 631012900 /nfs/dbraw/zinc/01/29/00/631012900.db2.gz CDLMOUIPAIVMSR-SECBINFHSA-N 0 0 193.250 1.216 10 30 ADEERN C=C(C)C[C@H](CO)Nc1cnccn1 883004204 631012937 /nfs/dbraw/zinc/01/29/37/631012937.db2.gz DVGHMYAGBVSZAE-SECBINFHSA-N 0 0 193.250 1.216 10 30 ADEERN C=C(C)C[C@H](CO)Nc1nnc(C)o1 883005132 631013002 /nfs/dbraw/zinc/01/30/02/631013002.db2.gz FQWOCWNFICHEMG-MRVPVSSYSA-N 0 0 197.238 1.117 10 30 ADEERN C=C(C)C[C@H](CO)Nc1ccccn1 883008076 631013009 /nfs/dbraw/zinc/01/30/09/631013009.db2.gz PYRDKFIDPSALNP-SNVBAGLBSA-N 0 0 192.262 1.821 10 30 ADEERN C=C(C)CN(C)c1ncc(C=O)cn1 219321796 631014818 /nfs/dbraw/zinc/01/48/18/631014818.db2.gz DVXCPGXTJPGFGA-UHFFFAOYSA-N 0 0 191.234 1.301 10 30 ADEERN C=CCOCC(=O)Oc1ccccc1 219467113 631015645 /nfs/dbraw/zinc/01/56/45/631015645.db2.gz GYTZVZGZGTTWDT-UHFFFAOYSA-N 0 0 192.214 1.795 10 30 ADEERN C=C[C@H](C(=O)[O-])[NH+]1CCCCCCC1 301049163 631027828 /nfs/dbraw/zinc/02/78/28/631027828.db2.gz REMULMXMOBVZAB-SNVBAGLBSA-N 0 0 197.278 1.892 10 30 ADEERN C#CCNC(=O)NC1(C2CC2)CCC1 887346319 631021986 /nfs/dbraw/zinc/02/19/86/631021986.db2.gz YGYSHTQJYDIDBK-UHFFFAOYSA-N 0 0 192.262 1.252 10 30 ADEERN C[C@@H](CC#N)C(=O)N[C@@]12CCC[C@@H]1C2 887032223 631022119 /nfs/dbraw/zinc/02/21/19/631022119.db2.gz HMKXCCNGKQDERG-IQJOONFLSA-N 0 0 192.262 1.595 10 30 ADEERN C#C[C@@H](NC(=O)C(F)F)C(C)C 300837863 631024083 /nfs/dbraw/zinc/02/40/83/631024083.db2.gz CURWBVSQEPGBND-ZCFIWIBFSA-N 0 0 175.178 1.026 10 30 ADEERN C#C[C@@H](NC(=O)n1ccnc1)C(C)C 300966129 631024815 /nfs/dbraw/zinc/02/48/15/631024815.db2.gz RNAMLLNJFMYEFJ-SECBINFHSA-N 0 0 191.234 1.099 10 30 ADEERN C#CCCNC(=O)CCC(C)(C)C 300746208 631024926 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10 30 ADEERN C#CCN[C@@H](c1ncccn1)C1CC1 932363041 631131564 /nfs/dbraw/zinc/13/15/64/631131564.db2.gz GSGXXAZBAFGWDG-SNVBAGLBSA-N 0 0 187.246 1.151 10 30 ADEERN C#CCN(Cc1nncs1)C(C)C 932382592 631131643 /nfs/dbraw/zinc/13/16/43/631131643.db2.gz ALMAVZFTLBTWIT-UHFFFAOYSA-N 0 0 195.291 1.382 10 30 ADEERN C=CCN[C@@H](c1ncccn1)C1CC1 932359167 631131695 /nfs/dbraw/zinc/13/16/95/631131695.db2.gz AIFRYPCQCYAZLJ-SNVBAGLBSA-N 0 0 189.262 1.703 10 30 ADEERN C=C(Cl)CN1CCO[C@@H](C)CC1 932337139 631131829 /nfs/dbraw/zinc/13/18/29/631131829.db2.gz OERLYKZCVDQFHS-VIFPVBQESA-N 0 0 189.686 1.850 10 30 ADEERN C#CCN(Cc1cnns1)C(C)C 932382867 631132044 /nfs/dbraw/zinc/13/20/44/631132044.db2.gz CUNLKQKAPRLHFO-UHFFFAOYSA-N 0 0 195.291 1.382 10 30 ADEERN C#CCN1CCC[C@@H]1c1ccnn1C 932272390 631132058 /nfs/dbraw/zinc/13/20/58/631132058.db2.gz IGTLESJEYQDJDJ-LLVKDONJSA-N 0 0 189.262 1.190 10 30 ADEERN C#CCN(Cc1c[nH]cn1)C(C)(C)C 932460179 631132436 /nfs/dbraw/zinc/13/24/36/631132436.db2.gz 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/nfs/dbraw/zinc/13/32/77/631133277.db2.gz PECQONLAKSSSGT-LURJTMIESA-N 0 0 190.193 1.221 10 30 ADEERN C#CCN(Cc1cnon1)C(C)(C)C 932461915 631133393 /nfs/dbraw/zinc/13/33/93/631133393.db2.gz KYWDXEWEYBWIJU-UHFFFAOYSA-N 0 0 193.250 1.303 10 30 ADEERN C#CCN(CCC#N)C(C)(C)C 932465888 631133538 /nfs/dbraw/zinc/13/35/38/631133538.db2.gz PBJNUZBXNQIICA-UHFFFAOYSA-N 0 0 164.252 1.634 10 30 ADEERN C#CCN(Cc1nccn1C)C(C)C 932386798 631133743 /nfs/dbraw/zinc/13/37/43/631133743.db2.gz AUOMQSMUKMTTEL-UHFFFAOYSA-N 0 0 191.278 1.264 10 30 ADEERN C#CCN(Cc1cn(C)cn1)C(C)C 932388354 631133757 /nfs/dbraw/zinc/13/37/57/631133757.db2.gz HOJYMMYEFMQUCO-UHFFFAOYSA-N 0 0 191.278 1.264 10 30 ADEERN C[C@H](C#N)CNC(=O)C1(C)CC=CC1 932472140 631134140 /nfs/dbraw/zinc/13/41/40/631134140.db2.gz LUPZPVJEFMGCFK-SECBINFHSA-N 0 0 192.262 1.619 10 30 ADEERN CC#CCN1CCCC(=O)[C@H]1C 932845243 631135193 /nfs/dbraw/zinc/13/51/93/631135193.db2.gz BQMCELCLEVNYGC-SECBINFHSA-N 0 0 165.236 1.063 10 30 ADEERN CC#CCN1CCn2cccc2C1 932525376 631135207 /nfs/dbraw/zinc/13/52/07/631135207.db2.gz HVHFKLMXHQXIRL-UHFFFAOYSA-N 0 0 174.247 1.327 10 30 ADEERN C[C@H]1C(=O)CCCN1CCCC#N 932844473 631135345 /nfs/dbraw/zinc/13/53/45/631135345.db2.gz FCGBJPUBOXCARW-VIFPVBQESA-N 0 0 180.251 1.344 10 30 ADEERN C#CCCNC(=O)[C@@]1(C)C=CCC1 932789681 631135396 /nfs/dbraw/zinc/13/53/96/631135396.db2.gz OGCRGQJJQODMKB-NSHDSACASA-N 0 0 177.247 1.482 10 30 ADEERN C#CCCNC(=O)C1(C)CC=CC1 932792051 631136289 /nfs/dbraw/zinc/13/62/89/631136289.db2.gz XLDGUUFZVGYMEJ-UHFFFAOYSA-N 0 0 177.247 1.482 10 30 ADEERN C#CCCNC(=O)C[C@H]1CC=CCC1 932788824 631136370 /nfs/dbraw/zinc/13/63/70/631136370.db2.gz JVGGCNCHGHLFDP-NSHDSACASA-N 0 0 191.274 1.872 10 30 ADEERN C[C@@H]1C(=O)CCCN1CCCC#N 932844472 631136405 /nfs/dbraw/zinc/13/64/05/631136405.db2.gz FCGBJPUBOXCARW-SECBINFHSA-N 0 0 180.251 1.344 10 30 ADEERN C#CCCNC(=O)[C@]1(C)C=CCC1 932789680 631136441 /nfs/dbraw/zinc/13/64/41/631136441.db2.gz OGCRGQJJQODMKB-LLVKDONJSA-N 0 0 177.247 1.482 10 30 ADEERN 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CC#CCSc1cccc[n+]1[O-] 306191299 631168511 /nfs/dbraw/zinc/16/85/11/631168511.db2.gz GEBAULWNWSXBBI-UHFFFAOYSA-N 0 0 179.244 1.435 10 30 ADEERN S=C1N=NCN1N=Cc1ccco1 254623703 631168528 /nfs/dbraw/zinc/16/85/28/631168528.db2.gz HCOVGQWJYXPDFK-UHFFFAOYSA-N 0 0 194.219 1.042 10 30 ADEERN C#CCCn1cnc(C2CC2)n1 306193713 631168623 /nfs/dbraw/zinc/16/86/23/631168623.db2.gz DBMVEMYUDBCYMY-UHFFFAOYSA-N 0 0 161.208 1.179 10 30 ADEERN C#CCC(C)(C)C(=O)N[C@@H]1C[C@H]1C 306214984 631168854 /nfs/dbraw/zinc/16/88/54/631168854.db2.gz YHFQXJNYRZRDJW-RKDXNWHRSA-N 0 0 179.263 1.561 10 30 ADEERN Cc1scc(C(=O)NO)c1C 306190072 631168950 /nfs/dbraw/zinc/16/89/50/631168950.db2.gz WHIAQCPYUFZKNJ-UHFFFAOYSA-N 0 0 171.221 1.484 10 30 ADEERN C#CCN(C)c1ncncc1Cl 306189630 631168991 /nfs/dbraw/zinc/16/89/91/631168991.db2.gz DPOPAYFUYZNVGN-UHFFFAOYSA-N 0 0 181.626 1.199 10 30 ADEERN C#CCCSc1cccnn1 306287850 631169319 /nfs/dbraw/zinc/16/93/19/631169319.db2.gz LSTKHWGSXPRZMV-UHFFFAOYSA-N 0 0 164.233 1.592 10 30 ADEERN C#C[C@H](NC(=O)NCC)C(C)(C)C 306286731 631169395 /nfs/dbraw/zinc/16/93/95/631169395.db2.gz KPFFJYWDSIBAQH-QMMMGPOBSA-N 0 0 182.267 1.353 10 30 ADEERN C[C@H]1C[C@@H]1C(=O)OC(C)(C)C#N 306287833 631169406 /nfs/dbraw/zinc/16/94/06/631169406.db2.gz LSHMNRFXIGNSHI-BQBZGAKWSA-N 0 0 167.208 1.488 10 30 ADEERN C[C@@H]1C[C@H]1C(=O)OC(C)(C)C#N 306287839 631169408 /nfs/dbraw/zinc/16/94/08/631169408.db2.gz LSHMNRFXIGNSHI-RNFRBKRXSA-N 0 0 167.208 1.488 10 30 ADEERN C[C@H]1C[C@H]1C(=O)OC(C)(C)C#N 306287837 631169610 /nfs/dbraw/zinc/16/96/10/631169610.db2.gz LSHMNRFXIGNSHI-NKWVEPMBSA-N 0 0 167.208 1.488 10 30 ADEERN C[C@H](NCC#N)c1ccccc1O 306289792 631169690 /nfs/dbraw/zinc/16/96/90/631169690.db2.gz OHMGGRJEZVGGHI-QMMMGPOBSA-N 0 0 176.219 1.566 10 30 ADEERN CC#CCCSc1cccc[n+]1[O-] 306265332 631169929 /nfs/dbraw/zinc/16/99/29/631169929.db2.gz BAWNCCTXOXEDCK-UHFFFAOYSA-N 0 0 193.271 1.826 10 30 ADEERN CCONC(=O)c1cscc1C#N 306285038 631170028 /nfs/dbraw/zinc/17/00/28/631170028.db2.gz JJOPXYUHTWADLQ-UHFFFAOYSA-N 0 0 196.231 1.301 10 30 ADEERN CCc1noc(CC2(C#N)CC2)n1 306260813 631170132 /nfs/dbraw/zinc/17/01/32/631170132.db2.gz VPOOXPMOMMPAOO-UHFFFAOYSA-N 0 0 177.207 1.478 10 30 ADEERN C[C@@H]1C[C@@H]1C(=O)OC(C)(C)C#N 306287841 631170330 /nfs/dbraw/zinc/17/03/30/631170330.db2.gz LSHMNRFXIGNSHI-RQJHMYQMSA-N 0 0 167.208 1.488 10 30 ADEERN C#CCNC(=S)NC1(CC)CCC1 306269988 631170340 /nfs/dbraw/zinc/17/03/40/631170340.db2.gz TVHFGCQHRSQDCR-UHFFFAOYSA-N 0 0 196.319 1.416 10 30 ADEERN C#CCN(C)[C@H](C)c1nc(C)no1 306296703 631170506 /nfs/dbraw/zinc/17/05/06/631170506.db2.gz CRDAOBABUSVFAJ-SSDOTTSWSA-N 0 0 179.223 1.004 10 30 ADEERN N#CCOC(=O)c1sccc1F 306304477 631170625 /nfs/dbraw/zinc/17/06/25/631170625.db2.gz GYRNTUUTJBZLCK-UHFFFAOYSA-N 0 0 185.179 1.568 10 30 ADEERN Cc1ccccc1SCC(=O)NO 306305952 631170772 /nfs/dbraw/zinc/17/07/72/631170772.db2.gz DVQORRBNKPFBOV-UHFFFAOYSA-N 0 0 197.259 1.593 10 30 ADEERN C#CCNC(=O)Cc1ccc(C)s1 306306682 631170832 /nfs/dbraw/zinc/17/08/32/631170832.db2.gz JIALFFVYMWTAQT-UHFFFAOYSA-N 0 0 193.271 1.348 10 30 ADEERN Cc1ccc(C(=O)OCC#N)s1 306424148 631171256 /nfs/dbraw/zinc/17/12/56/631171256.db2.gz FXERJMGPQOLNEE-UHFFFAOYSA-N 0 0 181.216 1.737 10 30 ADEERN C#C[C@@H](C)N(C)C(=O)C(C)=C(C)C 306423443 631171275 /nfs/dbraw/zinc/17/12/75/631171275.db2.gz BNHUHTWQUYUMBV-SECBINFHSA-N 0 0 179.263 1.823 10 30 ADEERN C#CCNc1ncc(SC)cn1 306426480 631171277 /nfs/dbraw/zinc/17/12/77/631171277.db2.gz IEWIYCWVOQCHJM-UHFFFAOYSA-N 0 0 179.248 1.244 10 30 ADEERN CCN=Nc1nc(C)cc(C)n1 254808819 631171286 /nfs/dbraw/zinc/17/12/86/631171286.db2.gz OVPUQEXKPKKEJV-UHFFFAOYSA-N 0 0 164.212 1.511 10 30 ADEERN CCCOc1ccc(F)nc1C#N 306423981 631171394 /nfs/dbraw/zinc/17/13/94/631171394.db2.gz BYHMJMPEXMYOKE-UHFFFAOYSA-N 0 0 180.182 1.881 10 30 ADEERN N#CCOC(=O)c1cccnc1Cl 306426385 631171408 /nfs/dbraw/zinc/17/14/08/631171408.db2.gz IBLFRADYOPKNIF-UHFFFAOYSA-N 0 0 196.593 1.415 10 30 ADEERN C#CCN1CCC[C@H]1C(F)F 306509260 631171598 /nfs/dbraw/zinc/17/15/98/631171598.db2.gz BSGUYIZHNYOZHE-ZETCQYMHSA-N 0 0 159.179 1.349 10 30 ADEERN Cc1cc(Cn2ccnc2C#N)on1 87202956 524922544 /nfs/dbraw/zinc/92/25/44/524922544.db2.gz LJLPMVLORIWHOI-UHFFFAOYSA-N 0 0 188.190 1.100 10 30 ADEERN Cc1cc(Cn2ccnc2C#N)no1 87343082 524922947 /nfs/dbraw/zinc/92/29/47/524922947.db2.gz GBMVIZYZJPXHER-UHFFFAOYSA-N 0 0 188.190 1.100 10 30 ADEERN Cc1c(/C(Cl)=N\O)cnn1C 102176596 525512733 /nfs/dbraw/zinc/51/27/33/525512733.db2.gz LFYZLWGGLSQRLW-RMKNXTFCSA-N 0 0 173.603 1.103 10 30 in-vitro ADEERN CC1CCC(NCC#N)CC1 20050133 1224163803 /nfs/dbraw/zinc/16/38/03/1224163803.db2.gz KQWBLBSROBIOLY-UHFFFAOYSA-N 0 0 152.241 1.678 10 30 ADEERN CCC(CC)NCC#N 20037232 1224164533 /nfs/dbraw/zinc/16/45/33/1224164533.db2.gz MKQGKEKNCVEFFP-UHFFFAOYSA-N 0 0 126.203 1.288 10 30 ADEERN CCCCNC(=O)N(C)CCC#N 20257211 1224164963 /nfs/dbraw/zinc/16/49/63/1224164963.db2.gz INPAZPOPLNLKFB-UHFFFAOYSA-N 0 0 183.255 1.342 10 30 ADEERN CN(CCC#N)C(=O)NC(C)(C)C 20257213 1224165003 /nfs/dbraw/zinc/16/50/03/1224165003.db2.gz NGAOZVAKZVLVBD-UHFFFAOYSA-N 0 0 183.255 1.340 10 30 ADEERN C=CCN(C(=O)C=C)C(C)C 37832624 1224167700 /nfs/dbraw/zinc/16/77/00/1224167700.db2.gz HLEZTROCOYAXFW-UHFFFAOYSA-N 0 0 153.225 1.595 10 30 ADEERN C#CCN1C[C@@H](C)OC(C)(C)C1 44477789 1224169418 /nfs/dbraw/zinc/16/94/18/1224169418.db2.gz FVYPMQXTDFTZED-SECBINFHSA-N 0 0 167.252 1.119 10 30 ADEERN C[C@H](C#N)N(C)CC1CCOCC1 52172802 1224170237 /nfs/dbraw/zinc/17/02/37/1224170237.db2.gz LOWXTSVEVUXTSZ-SECBINFHSA-N 0 0 182.267 1.257 10 30 ADEERN C#CCNc1nc2ccccc2nc1C 52099514 1224170635 /nfs/dbraw/zinc/17/06/35/1224170635.db2.gz DNNNMFBGDLBQER-UHFFFAOYSA-N 0 0 197.241 1.983 10 30 ADEERN C[C@H](Cc1ccc(F)cc1)NCC#N 62052820 1224171809 /nfs/dbraw/zinc/17/18/09/1224171809.db2.gz KAXFRUWGSVUOBP-SECBINFHSA-N 0 0 192.237 1.870 10 30 ADEERN COC[C@H](C)Oc1cccc(C#N)c1 69902026 1224175829 /nfs/dbraw/zinc/17/58/29/1224175829.db2.gz NTLSIUWYAAWPOG-VIFPVBQESA-N 0 0 191.230 1.972 10 30 ADEERN C#CCCNC(=O)OCC(C)C 69791993 1224176198 /nfs/dbraw/zinc/17/61/98/1224176198.db2.gz XWVMCTPHLBAPPQ-UHFFFAOYSA-N 0 0 169.224 1.392 10 30 ADEERN C[C@H](C#N)N(C)C[C@@H]1CCCOC1 82549620 1224178048 /nfs/dbraw/zinc/17/80/48/1224178048.db2.gz WRKSUXUQIKMGJU-ZJUUUORDSA-N 0 0 182.267 1.257 10 30 ADEERN Cc1ncsc1CN(C)[C@@H](C)C#N 82633055 1224178068 /nfs/dbraw/zinc/17/80/68/1224178068.db2.gz XKSGUVJZUSZBPF-ZETCQYMHSA-N 0 0 195.291 1.795 10 30 ADEERN Cc1ncsc1CN(C)[C@H](C)C#N 82633057 1224178115 /nfs/dbraw/zinc/17/81/15/1224178115.db2.gz XKSGUVJZUSZBPF-SSDOTTSWSA-N 0 0 195.291 1.795 10 30 ADEERN C[C@@H](C#N)N(C)C[C@@H]1CCCOC1 82544662 1224178277 /nfs/dbraw/zinc/17/82/77/1224178277.db2.gz WRKSUXUQIKMGJU-UWVGGRQHSA-N 0 0 182.267 1.257 10 30 ADEERN C#CCCNC(=O)c1cscc1C 86795686 1224179270 /nfs/dbraw/zinc/17/92/70/1224179270.db2.gz ODOLZDBAWSHFOK-UHFFFAOYSA-N 0 0 193.271 1.810 10 30 ADEERN C#CCNc1ncc(Cl)cc1F 86710633 1224179326 /nfs/dbraw/zinc/17/93/26/1224179326.db2.gz DXOUKGRVCOOUTP-UHFFFAOYSA-N 0 0 184.601 1.919 10 30 ADEERN Cn1ccc(Nc2cc(C#N)ccn2)n1 86779532 1224179420 /nfs/dbraw/zinc/17/94/20/1224179420.db2.gz YAZQSHKSXHFJBI-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN Cn1ccc(Nc2ccnc(C#N)c2)n1 86779456 1224179525 /nfs/dbraw/zinc/17/95/25/1224179525.db2.gz ZZSHSGAVEQOZJO-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN C=C(C)CNc1ccn(C)n1 86780226 1224179567 /nfs/dbraw/zinc/17/95/67/1224179567.db2.gz FPLLTACTCVTUHL-UHFFFAOYSA-N 0 0 151.213 1.408 10 30 ADEERN C#CCc1nccs1 86828219 1224179814 /nfs/dbraw/zinc/17/98/14/1224179814.db2.gz KVWRLLRYTGAPQM-UHFFFAOYSA-N 0 0 123.180 1.319 10 30 ADEERN Cn1ccc(Nc2cccc(C#N)n2)n1 86779533 1224179971 /nfs/dbraw/zinc/17/99/71/1224179971.db2.gz ALAODXKKFYQALP-UHFFFAOYSA-N 0 0 199.217 1.430 10 30 ADEERN Cn1ccc(NCCCCC#N)n1 86780154 1224180009 /nfs/dbraw/zinc/18/00/09/1224180009.db2.gz DUWVFQXKSDCNMP-UHFFFAOYSA-N 0 0 178.239 1.526 10 30 ADEERN C=C[C@H](C)Oc1coc(CO)cc1=O 86880336 1224180447 /nfs/dbraw/zinc/18/04/47/1224180447.db2.gz CYSOKQPJPXTYIN-ZETCQYMHSA-N 0 0 196.202 1.085 10 30 ADEERN C=C[C@@H](C)Oc1coc(CO)cc1=O 86880339 1224180771 /nfs/dbraw/zinc/18/07/71/1224180771.db2.gz CYSOKQPJPXTYIN-SSDOTTSWSA-N 0 0 196.202 1.085 10 30 ADEERN C#CCNc1nc(OC)ncc1Cl 87798942 1224181532 /nfs/dbraw/zinc/18/15/32/1224181532.db2.gz SRUKGEGHQAZJIJ-UHFFFAOYSA-N 0 0 197.625 1.184 10 30 ADEERN C=CCOC(=O)N1CCC(C)(O)CC1 88022773 1224181554 /nfs/dbraw/zinc/18/15/54/1224181554.db2.gz RCONRSIXQTVCIH-UHFFFAOYSA-N 0 0 199.250 1.156 10 30 ADEERN C#CCNc1cccc(F)n1 126189994 1224183544 /nfs/dbraw/zinc/18/35/44/1224183544.db2.gz FGVKOFJQVXGTHS-UHFFFAOYSA-N 0 0 150.156 1.266 10 30 ADEERN C#CCc1cscn1 143062851 1224186915 /nfs/dbraw/zinc/18/69/15/1224186915.db2.gz DQXIASIWFAWBCM-UHFFFAOYSA-N 0 0 123.180 1.319 10 30 ADEERN C=CCOC(=O)N1CC[C@@H](OC)C1 143204613 1224186944 /nfs/dbraw/zinc/18/69/44/1224186944.db2.gz ULDCZGBLRCIPCT-MRVPVSSYSA-N 0 0 185.223 1.030 10 30 ADEERN C=CCOC(=O)N1CCCC1 143184463 1224187304 /nfs/dbraw/zinc/18/73/04/1224187304.db2.gz YXSNVGMTOZRXGD-UHFFFAOYSA-N 0 0 155.197 1.405 10 30 ADEERN C=CCOC(=O)N1CC[C@H](OC)C1 143204819 1224187553 /nfs/dbraw/zinc/18/75/53/1224187553.db2.gz ULDCZGBLRCIPCT-QMMMGPOBSA-N 0 0 185.223 1.030 10 30 ADEERN N#CCOc1ccccc1-c1ncc[nH]1 146588571 1224188923 /nfs/dbraw/zinc/18/89/23/1224188923.db2.gz NAOSUCUPYUZLMS-UHFFFAOYSA-N 0 0 199.213 1.979 10 30 ADEERN C#CCNc1ncc2ccccc2n1 159060753 1224190165 /nfs/dbraw/zinc/19/01/65/1224190165.db2.gz FAPRJAJRBIHJFA-UHFFFAOYSA-N 0 0 183.214 1.675 10 30 ADEERN CC[C@@H](CC#N)[NH2+]CC(C)(C)OC 159063815 1224190666 /nfs/dbraw/zinc/19/06/66/1224190666.db2.gz JBTVGSUQOWAEAW-VIFPVBQESA-N 0 0 184.283 1.693 10 30 ADEERN COCCCCN(C)[C@H](C)C#N 158887441 1224190698 /nfs/dbraw/zinc/19/06/98/1224190698.db2.gz AJFKLAXMQJZNGM-SECBINFHSA-N 0 0 170.256 1.257 10 30 ADEERN CC[C@H](CC#N)[NH2+]CC(C)(C)OC 159063950 1224190749 /nfs/dbraw/zinc/19/07/49/1224190749.db2.gz JBTVGSUQOWAEAW-SECBINFHSA-N 0 0 184.283 1.693 10 30 ADEERN COCCCCN(C)[C@@H](C)C#N 158887334 1224190913 /nfs/dbraw/zinc/19/09/13/1224190913.db2.gz 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/nfs/dbraw/zinc/20/02/89/1224200289.db2.gz RQJFTGHRTQLXES-UHFFFAOYSA-N 0 0 197.234 1.258 10 30 ADEERN C=CCOC(=O)N[C@@H]1C[C@@H](O)C1(C)C 168336797 1224200518 /nfs/dbraw/zinc/20/05/18/1224200518.db2.gz TVUDITAVSLVSQI-HTQZYQBOSA-N 0 0 199.250 1.058 10 30 ADEERN C=CCOC(=O)N[C@H]1C[C@@H](O)C1(C)C 168336913 1224201062 /nfs/dbraw/zinc/20/10/62/1224201062.db2.gz TVUDITAVSLVSQI-JGVFFNPUSA-N 0 0 199.250 1.058 10 30 ADEERN C=CCOC(=O)N[C@H]1C[C@H](O)C1(C)C 168336698 1224201389 /nfs/dbraw/zinc/20/13/89/1224201389.db2.gz TVUDITAVSLVSQI-YUMQZZPRSA-N 0 0 199.250 1.058 10 30 ADEERN C=CCOC(=O)Nc1ccccn1 196295047 1224203522 /nfs/dbraw/zinc/20/35/22/1224203522.db2.gz GLJCTIILCPMXHP-UHFFFAOYSA-N 0 0 178.191 1.816 10 30 ADEERN CC(C)=NNC(=S)NC(C)C 196326569 1224203771 /nfs/dbraw/zinc/20/37/71/1224203771.db2.gz DQJWHHHFIIODNG-UHFFFAOYSA-N 0 0 173.285 1.255 10 30 ADEERN C#CCc1ccc(NC(C)=O)cc1 197214276 1224205344 /nfs/dbraw/zinc/20/53/44/1224205344.db2.gz OTNAFNOFJMINSF-UHFFFAOYSA-N 0 0 173.215 1.821 10 30 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191.190 1.839 10 30 ADEERN N#CCCc1cnn(C2CC2)c1 213816075 1224216120 /nfs/dbraw/zinc/21/61/20/1224216120.db2.gz WWGIVLHDNBHHGG-UHFFFAOYSA-N 0 0 161.208 1.674 10 30 ADEERN CC(C)n1nccc1CCC#N 213848684 1224216148 /nfs/dbraw/zinc/21/61/48/1224216148.db2.gz DWOQITRORDRXOW-UHFFFAOYSA-N 0 0 163.224 1.920 10 30 ADEERN CCn1nccc1CCC#N 213660759 1224216227 /nfs/dbraw/zinc/21/62/27/1224216227.db2.gz OWDQLSXIYPXQQW-UHFFFAOYSA-N 0 0 149.197 1.359 10 30 ADEERN N#C[C@@H]1CCN(CCC(F)(F)F)C1 213595249 1224216279 /nfs/dbraw/zinc/21/62/79/1224216279.db2.gz PKTJZAZFAFMGSP-ZETCQYMHSA-N 0 0 192.184 1.784 10 30 ADEERN N#C[C@H]1CCN(CCC(F)(F)F)C1 213595311 1224216445 /nfs/dbraw/zinc/21/64/45/1224216445.db2.gz PKTJZAZFAFMGSP-SSDOTTSWSA-N 0 0 192.184 1.784 10 30 ADEERN N#CCCc1ccc(CO)cc1 213812563 1224216535 /nfs/dbraw/zinc/21/65/35/1224216535.db2.gz YVKQOQSQRBJEPU-UHFFFAOYSA-N 0 0 161.204 1.635 10 30 ADEERN N#CCC1CN(CCC(F)(F)F)C1 213595164 1224217022 /nfs/dbraw/zinc/21/70/22/1224217022.db2.gz 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232643004 1224235262 /nfs/dbraw/zinc/23/52/62/1224235262.db2.gz KKNJRFOCXXBMBP-UHFFFAOYSA-N 0 0 189.214 1.141 10 30 ADEERN C#CCN(CCO)c1ccccc1 232689225 1224235314 /nfs/dbraw/zinc/23/53/14/1224235314.db2.gz CALNKMZRPMKBPV-UHFFFAOYSA-N 0 0 175.231 1.119 10 30 ADEERN CC(C)[C@@H](C)NC(=O)CCS 232723919 1224235330 /nfs/dbraw/zinc/23/53/30/1224235330.db2.gz RISIIEQHNJVEGT-SSDOTTSWSA-N 0 0 175.297 1.467 10 30 ADEERN CC(C)N(C)C(=O)CCS 232642576 1224235472 /nfs/dbraw/zinc/23/54/72/1224235472.db2.gz PPVWOUJWBCAJON-UHFFFAOYSA-N 0 0 161.270 1.173 10 30 ADEERN CC#CC(=O)Nc1ccccc1CO 232647072 1224235714 /nfs/dbraw/zinc/23/57/14/1224235714.db2.gz XXLUDTQJIKGAKV-UHFFFAOYSA-N 0 0 189.214 1.141 10 30 ADEERN N#Cc1ccc(-c2cncnc2)cn1 238576352 1224236544 /nfs/dbraw/zinc/23/65/44/1224236544.db2.gz DGXDBJXAYOGYMA-UHFFFAOYSA-N 0 0 182.186 1.410 10 30 ADEERN N#Cc1cccnc1OC1CC1 238569262 1224236698 /nfs/dbraw/zinc/23/66/98/1224236698.db2.gz NGKRGQFUYOVTLQ-UHFFFAOYSA-N 0 0 160.176 1.494 10 30 ADEERN CC[C@@H](C)OC(=O)NCCC#N 240819704 1224238521 /nfs/dbraw/zinc/23/85/21/1224238521.db2.gz BCTVNPITMICNJO-SSDOTTSWSA-N 0 0 170.212 1.425 10 30 ADEERN CC[C@H](C)OC(=O)NCCC#N 240819706 1224238728 /nfs/dbraw/zinc/23/87/28/1224238728.db2.gz BCTVNPITMICNJO-ZETCQYMHSA-N 0 0 170.212 1.425 10 30 ADEERN CC1CC(=NN2CCN(C)CC2)C1 306181073 1224246123 /nfs/dbraw/zinc/24/61/23/1224246123.db2.gz CBIZDZMGVWAOJZ-UHFFFAOYSA-N 0 0 181.283 1.020 10 30 ADEERN COCC#CCSc1nnc(C)o1 306264513 1224249885 /nfs/dbraw/zinc/24/98/85/1224249885.db2.gz AIQIQPSDBKXLHY-UHFFFAOYSA-N 0 0 198.247 1.120 10 30 ADEERN C#CCNC(=S)NCC(C)(C)C 306291811 1224252146 /nfs/dbraw/zinc/25/21/46/1224252146.db2.gz RNPQSACJCXAKQL-UHFFFAOYSA-N 0 0 184.308 1.130 10 30 ADEERN N#CCNc1cnc2ccccc2n1 306291100 1224252413 /nfs/dbraw/zinc/25/24/13/1224252413.db2.gz SBSFNCZPKWBTGV-UHFFFAOYSA-N 0 0 184.202 1.565 10 30 ADEERN N#C[C@H]1CC[C@@H](Nc2ncccn2)C1 306303370 1224253008 /nfs/dbraw/zinc/25/30/08/1224253008.db2.gz CTHYHYXWIZECAO-DTWKUNHWSA-N 0 0 188.234 1.581 10 30 ADEERN C#C[C@@H](C)NC(=O)[C@H]1C[C@@H]1C1CC1 306302115 1224253082 /nfs/dbraw/zinc/25/30/82/1224253082.db2.gz GRVDIRNJAJPUTE-QNSHHTMESA-N 0 0 177.247 1.170 10 30 ADEERN C[C@@H](C#N)c1nnc(C2CC2)o1 306325390 1224254372 /nfs/dbraw/zinc/25/43/72/1224254372.db2.gz OHZXIZWLQQLFIG-YFKPBYRVSA-N 0 0 163.180 1.574 10 30 ADEERN C[C@H](C#N)c1nnc(C2CC2)o1 306325389 1224254428 /nfs/dbraw/zinc/25/44/28/1224254428.db2.gz OHZXIZWLQQLFIG-RXMQYKEDSA-N 0 0 163.180 1.574 10 30 ADEERN Cc1ncccc1CN(C)[C@H](C)C#N 306325125 1224254574 /nfs/dbraw/zinc/25/45/74/1224254574.db2.gz QAGAMMZNZVOBOW-SECBINFHSA-N 0 0 189.262 1.734 10 30 ADEERN Cc1ncccc1CN(C)[C@@H](C)C#N 306325128 1224254610 /nfs/dbraw/zinc/25/46/10/1224254610.db2.gz QAGAMMZNZVOBOW-VIFPVBQESA-N 0 0 189.262 1.734 10 30 ADEERN Cc1nc(NCC#N)c2cc[nH]c2n1 306326329 1224254667 /nfs/dbraw/zinc/25/46/67/1224254667.db2.gz MEOJPZXKCAVKRC-UHFFFAOYSA-N 0 0 187.206 1.202 10 30 ADEERN CCOc1cnn([C@@H](C)C#N)c1 306323414 1224254723 /nfs/dbraw/zinc/25/47/23/1224254723.db2.gz MHBSYNCHINCOHD-ZETCQYMHSA-N 0 0 165.196 1.366 10 30 ADEERN Cc1nnc(-c2sccc2C#N)o1 306346068 1224255492 /nfs/dbraw/zinc/25/54/92/1224255492.db2.gz POOJOSTYVKJAPI-UHFFFAOYSA-N 0 0 191.215 1.978 10 30 ADEERN N#CCCc1cscn1 306474947 1224261645 /nfs/dbraw/zinc/26/16/45/1224261645.db2.gz OXRCLBWRODWWNG-UHFFFAOYSA-N 0 0 138.195 1.599 10 30 ADEERN Cc1ccnc(NCC#N)c1[N+](=O)[O-] 306476078 1224261718 /nfs/dbraw/zinc/26/17/18/1224261718.db2.gz YOICBDNBYVWDCF-UHFFFAOYSA-N 0 0 192.178 1.234 10 30 ADEERN CC(C)(C)c1nccc(NCC#N)n1 306496529 1224262728 /nfs/dbraw/zinc/26/27/28/1224262728.db2.gz DTGHOFRYKLDJED-UHFFFAOYSA-N 0 0 190.250 1.710 10 30 ADEERN C#CCNc1nc(C)nc2[nH]ccc12 306521035 1224263830 /nfs/dbraw/zinc/26/38/30/1224263830.db2.gz KNBYCLWNQZAAAN-UHFFFAOYSA-N 0 0 186.218 1.311 10 30 ADEERN CC[C@@H](C#N)N[C@H]1C[C@@H]2C[C@@H]2C1 306587351 1224267279 /nfs/dbraw/zinc/26/72/79/1224267279.db2.gz SDRQDFZMIAXRBZ-JXUBOQSCSA-N 0 0 164.252 1.677 10 30 ADEERN CC[C@H](C#N)N[C@H]1C[C@@H]2C[C@@H]2C1 306587352 1224267552 /nfs/dbraw/zinc/26/75/52/1224267552.db2.gz SDRQDFZMIAXRBZ-UTINFBMNSA-N 0 0 164.252 1.677 10 30 ADEERN N#CCCc1cc(O)cc(F)c1 306585292 1224267793 /nfs/dbraw/zinc/26/77/93/1224267793.db2.gz QTFUPNQNFYPETD-UHFFFAOYSA-N 0 0 165.167 1.987 10 30 ADEERN N#CCCc1cc(O)ccc1F 306588063 1224268002 /nfs/dbraw/zinc/26/80/02/1224268002.db2.gz STVGTZRVNWCOHO-UHFFFAOYSA-N 0 0 165.167 1.987 10 30 ADEERN C#CC(=O)N[C@H](C)Cc1ccsc1 306631911 1224269029 /nfs/dbraw/zinc/26/90/29/1224269029.db2.gz AMJJLYRKELYJHZ-MRVPVSSYSA-N 0 0 193.271 1.429 10 30 ADEERN CN(CC#N)Cc1ccc(F)nc1 306641458 1224269190 /nfs/dbraw/zinc/26/91/90/1224269190.db2.gz MHRCQMLLOQYUFS-UHFFFAOYSA-N 0 0 179.198 1.176 10 30 ADEERN CCCc1nnc(C(C)(C)C#N)o1 306640963 1224269263 /nfs/dbraw/zinc/26/92/63/1224269263.db2.gz LFZWJBHGXYIJMW-UHFFFAOYSA-N 0 0 179.223 1.823 10 30 ADEERN Cc1nnc([C@H](C)C#N)o1 306646143 1224270135 /nfs/dbraw/zinc/27/01/35/1224270135.db2.gz BGTUYBAXURHRSN-SCSAIBSYSA-N 0 0 137.142 1.005 10 30 ADEERN Cc1nnc([C@@H](C)C#N)o1 306646142 1224270723 /nfs/dbraw/zinc/27/07/23/1224270723.db2.gz BGTUYBAXURHRSN-BYPYZUCNSA-N 0 0 137.142 1.005 10 30 ADEERN C[C@@H]1CC(=O)C=C(c2cncnc2)C1 306759955 1224272483 /nfs/dbraw/zinc/27/24/83/1224272483.db2.gz XCSZUVOYSIAERV-QMMMGPOBSA-N 0 0 188.230 1.859 10 30 ADEERN C[C@H]1CC(=O)C=C(c2cncnc2)C1 306759954 1224272605 /nfs/dbraw/zinc/27/26/05/1224272605.db2.gz XCSZUVOYSIAERV-MRVPVSSYSA-N 0 0 188.230 1.859 10 30 ADEERN N#CCC(=O)N1C[C@H]2CCCC[C@H]21 306935072 1224274326 /nfs/dbraw/zinc/27/43/26/1224274326.db2.gz FSEDJJFWONPGTG-RKDXNWHRSA-N 0 0 178.235 1.301 10 30 ADEERN N#CCCc1ccc(CO)cc1F 307103977 1224276109 /nfs/dbraw/zinc/27/61/09/1224276109.db2.gz HPTUOZGLDHTGEE-UHFFFAOYSA-N 0 0 179.194 1.774 10 30 ADEERN C#C[C@@H](C)NC(=S)N[C@H](C)CC 307143713 1224277878 /nfs/dbraw/zinc/27/78/78/1224277878.db2.gz LBORJXMBQZBKEU-HTQZYQBOSA-N 0 0 184.308 1.271 10 30 ADEERN C#C[C@H](C)NC(=S)N[C@@H](C)CC 307143716 1224278196 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ADEERN CC#CCN(Cc1ccc(C)o1)OC 1655645139 1224514467 /nfs/dbraw/zinc/51/44/67/1224514467.db2.gz PMBVSGMETCECEP-UHFFFAOYSA-N 0 0 193.246 1.975 10 30 ADEERN C#CCN(C)c1cc(F)ccc1C#N 1655452743 1224514797 /nfs/dbraw/zinc/51/47/97/1224514797.db2.gz SXMXMJXLPIQIOA-UHFFFAOYSA-N 0 0 188.205 1.767 10 30 ADEERN C=C1CN(c2ccc([N+](=O)[O-])nc2)C1 1655661573 1224515346 /nfs/dbraw/zinc/51/53/46/1224515346.db2.gz GYXHFQDIMAMVKX-UHFFFAOYSA-N 0 0 191.190 1.366 10 30 ADEERN C#CC1(O)CN(CC2CC(C)(C)C2)C1 1655808394 1224515714 /nfs/dbraw/zinc/51/57/14/1224515714.db2.gz NOVGWQBYVWXPGK-UHFFFAOYSA-N 0 0 193.290 1.103 10 30 ADEERN C#CC1(O)CN(CCCC(C)C)C1 1655807836 1224516310 /nfs/dbraw/zinc/51/63/10/1224516310.db2.gz IKOZBORRZMOKST-UHFFFAOYSA-N 0 0 181.279 1.103 10 30 ADEERN C=C1CN(C(=O)N[C@@H]2C[C@H]2C2CC2)C1 1682127438 1224516596 /nfs/dbraw/zinc/51/65/96/1224516596.db2.gz GLIOMOSQECNZON-VHSXEESVSA-N 0 0 192.262 1.366 10 30 ADEERN C=C1CN(C(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)C1 1682150474 1224516619 /nfs/dbraw/zinc/51/66/19/1224516619.db2.gz AUVYPAWIINEIFU-ILWJIGKKSA-N 0 0 192.262 1.366 10 30 ADEERN C=C1CN(C(=O)NC[C@@H]2C[C@H]2CC)C1 1682514475 1224516743 /nfs/dbraw/zinc/51/67/43/1224516743.db2.gz QKYULOABVBZYQO-ZJUUUORDSA-N 0 0 194.278 1.614 10 30 ADEERN C=C1CN(C(=O)NC/C=C/CC)C1 1682623606 1224516814 /nfs/dbraw/zinc/51/68/14/1224516814.db2.gz WTODJCUAIGVVAO-SNAWJCMRSA-N 0 0 180.251 1.534 10 30 ADEERN C=C/C=C/CCNC(=O)N1CC(=C)C1 1683790115 1224516909 /nfs/dbraw/zinc/51/69/09/1224516909.db2.gz FJPKVDFSPAPCOW-SNAWJCMRSA-N 0 0 192.262 1.700 10 30 ADEERN C=C1CN(C(=O)N[C@H]2CC23CCC3)C1 1685027121 1224517001 /nfs/dbraw/zinc/51/70/01/1224517001.db2.gz ZDAXKHMPQVLQAC-VIFPVBQESA-N 0 0 192.262 1.510 10 30 ADEERN C=C1CN(C(=O)NC/C=C\CC)C1 1682623605 1224517079 /nfs/dbraw/zinc/51/70/79/1224517079.db2.gz WTODJCUAIGVVAO-PLNGDYQASA-N 0 0 180.251 1.534 10 30 ADEERN C=C1CN(C(=O)N[C@@H]2C[C@H]2C(C)C)C1 1681846559 1224517127 /nfs/dbraw/zinc/51/71/27/1224517127.db2.gz OAXBXWPLAZDKHJ-VHSXEESVSA-N 0 0 194.278 1.612 10 30 ADEERN C=CCONC(=O)N(C)CC(F)F 1681161878 1224517168 /nfs/dbraw/zinc/51/71/68/1224517168.db2.gz JWLHFQDWSHOPGI-UHFFFAOYSA-N 0 0 194.181 1.011 10 30 ADEERN N#CCCCNC(=O)NOC1CCC1 1681525360 1224517185 /nfs/dbraw/zinc/51/71/85/1224517185.db2.gz DWPCSVQSCKLUNJ-UHFFFAOYSA-N 0 0 197.238 1.073 10 30 ADEERN C=C1CN(C(=O)NCCCCC#N)C1 1684142991 1224517203 /nfs/dbraw/zinc/51/72/03/1224517203.db2.gz NSWNTWHWNBTJFS-UHFFFAOYSA-N 0 0 193.250 1.262 10 30 ADEERN C=CCONC(=O)NCc1ccoc1 1681162403 1224517234 /nfs/dbraw/zinc/51/72/34/1224517234.db2.gz ZLTSAPPOSXTLRZ-UHFFFAOYSA-N 0 0 196.206 1.196 10 30 ADEERN C=C1CN(C(=O)N[C@@H]2C[C@H]2CC)C1 1681854586 1224517270 /nfs/dbraw/zinc/51/72/70/1224517270.db2.gz HNJVVVOSFOXSKT-RKDXNWHRSA-N 0 0 180.251 1.366 10 30 ADEERN C=C1CN(C(=O)N[C@@H]2CC23CCC3)C1 1685027120 1224517460 /nfs/dbraw/zinc/51/74/60/1224517460.db2.gz ZDAXKHMPQVLQAC-SECBINFHSA-N 0 0 192.262 1.510 10 30 ADEERN C=C1CN(C(=O)NCC(C)(C)C#N)C1 1681487464 1224517488 /nfs/dbraw/zinc/51/74/88/1224517488.db2.gz WJXAZOKFTPEIKV-UHFFFAOYSA-N 0 0 193.250 1.118 10 30 ADEERN C=C1CN(C(=O)NOCC2CCC2)C1 1682876806 1224517498 /nfs/dbraw/zinc/51/74/98/1224517498.db2.gz YFIKHCBNHITCLN-UHFFFAOYSA-N 0 0 196.250 1.300 10 30 ADEERN C=C/C=C\CCNC(=O)N1CC(=C)C1 1683790114 1224517522 /nfs/dbraw/zinc/51/75/22/1224517522.db2.gz FJPKVDFSPAPCOW-PLNGDYQASA-N 0 0 192.262 1.700 10 30 ADEERN C=C1CN(C(=O)NCCC2CC2)C1 1685055579 1224517708 /nfs/dbraw/zinc/51/77/08/1224517708.db2.gz HESDZXGNOUPINH-UHFFFAOYSA-N 0 0 180.251 1.368 10 30 ADEERN COC(=O)C1(C)CCC(C#N)CC1 1772769121 1224518266 /nfs/dbraw/zinc/51/82/66/1224518266.db2.gz YQDKUPGCVAMBPZ-UHFFFAOYSA-N 0 0 181.235 1.879 10 30 ADEERN Cc1nc2ccc(C#N)cn2c1CO 1772769031 1224518461 /nfs/dbraw/zinc/51/84/61/1224518461.db2.gz FNKJMNWJEHWREH-UHFFFAOYSA-N 0 0 187.202 1.007 10 30 ADEERN C[C@H](C#N)c1ccc(O)c(N)c1 38887013 525923354 /nfs/dbraw/zinc/92/33/54/525923354.db2.gz YOCRMABISPGUSN-ZCFIWIBFSA-N 0 0 162.192 1.601 10 30 ADEERN Cc1ccc2c(c1)CCC(=O)N2O 137667260 526145571 /nfs/dbraw/zinc/14/55/71/526145571.db2.gz NISXXRZQTABGJW-UHFFFAOYSA-N 0 0 177.203 1.663 10 30 ADEERN CC#CCn1ccc(-c2ccccn2)n1 335938033 526387330 /nfs/dbraw/zinc/38/73/30/526387330.db2.gz GVPHNNFDYCENPT-UHFFFAOYSA-N 0 0 197.241 1.968 10 30 ADEERN N#CCN1CCNc2ccccc21 76894378 526471319 /nfs/dbraw/zinc/47/13/19/526471319.db2.gz AWRIYVNATYUHLR-UHFFFAOYSA-N 0 0 173.219 1.442 10 30 ADEERN Cc1n[nH]c(C)c1N=[N+]=[N-] 238466460 526497683 /nfs/dbraw/zinc/49/76/83/526497683.db2.gz NKZXKGXTQHSYCH-UHFFFAOYSA-N 0 0 137.146 1.968 10 30 in-vitro ADEERN N#Cc1ccc(NCCF)cc1 87774651 526660898 /nfs/dbraw/zinc/66/08/98/526660898.db2.gz UPJBRKVEVFMUPF-UHFFFAOYSA-N 0 0 164.183 1.940 10 30 ADEERN N#Cc1ccncc1NCC1CC1 133763184 526764962 /nfs/dbraw/zinc/76/49/62/526764962.db2.gz CYWCFNJVIUAAJG-UHFFFAOYSA-N 0 0 173.219 1.775 10 30 ADEERN N#Cc1ccnnc1N1CCCCC1 75578716 526765265 /nfs/dbraw/zinc/76/52/65/526765265.db2.gz AZPZMRGYWAALIU-UHFFFAOYSA-N 0 0 188.234 1.339 10 30 ADEERN N#Cc1cnn(COc2ccccc2)c1 62701635 526778133 /nfs/dbraw/zinc/77/81/33/526778133.db2.gz ROYIHJABCFLLEP-UHFFFAOYSA-N 0 0 199.213 1.791 10 30 ADEERN N#Cc1nccn1C[C@@H]1CCCCO1 87343140 526793418 /nfs/dbraw/zinc/79/34/18/526793418.db2.gz DNCDQCKEVHMERH-VIFPVBQESA-N 0 0 191.234 1.324 10 30 ADEERN N#Cc1nccn1CC1CCOCC1 87343120 526793574 /nfs/dbraw/zinc/79/35/74/526793574.db2.gz SVPMWZKWRSTOMM-UHFFFAOYSA-N 0 0 191.234 1.181 10 30 ADEERN N#Cc1nccn1Cc1cccnc1 87343062 526793729 /nfs/dbraw/zinc/79/37/29/526793729.db2.gz GLJSGYHFGGBKFJ-UHFFFAOYSA-N 0 0 184.202 1.198 10 30 ADEERN N#Cc1nccn1CC1CCC1 87343189 526793765 /nfs/dbraw/zinc/79/37/65/526793765.db2.gz YZSYVKJGFVIYRO-UHFFFAOYSA-N 0 0 161.208 1.555 10 30 ADEERN N#Cc1nccn1CCC1CC1 87343191 526793786 /nfs/dbraw/zinc/79/37/86/526793786.db2.gz CGUREHYSYDTPFJ-UHFFFAOYSA-N 0 0 161.208 1.555 10 30 ADEERN N#Cc1nccn1Cc1ccncc1 87343000 526794188 /nfs/dbraw/zinc/79/41/88/526794188.db2.gz GSWHKRYRTNEKFA-UHFFFAOYSA-N 0 0 184.202 1.198 10 30 ADEERN NC1=C[C@@H](C(F)(F)F)CC(=O)C1 238612558 527137086 /nfs/dbraw/zinc/13/70/86/527137086.db2.gz WWYODVULHVMAMO-SCSAIBSYSA-N 0 0 179.141 1.370 10 30 ADEERN NC1=C[C@H](C(F)(F)F)CC(=O)C1 238612536 527137484 /nfs/dbraw/zinc/13/74/84/527137484.db2.gz WWYODVULHVMAMO-BYPYZUCNSA-N 0 0 179.141 1.370 10 30 ADEERN O=CCCc1ccc2c(n1)NCCC2 150258432 527140127 /nfs/dbraw/zinc/14/01/27/527140127.db2.gz VXZKEXUNLKBPIL-UHFFFAOYSA-N 0 0 190.246 1.571 10 30 ADEERN O=C[C@@H]1C[C@H]2[C@@H](C1)C2(F)F 306459043 527144552 /nfs/dbraw/zinc/14/45/52/527144552.db2.gz FDNVNXMDRNDLMG-FPFOFBBKSA-N 0 0 146.136 1.477 10 30 ADEERN OC/C=N/OCc1ccccc1 136251277 527505930 /nfs/dbraw/zinc/50/59/30/527505930.db2.gz GAPQQOLRDFIARN-UXBLZVDNSA-N 0 0 165.192 1.181 10 30 ADEERN Nc1ccccc1C=NO 252628089 527524639 /nfs/dbraw/zinc/52/46/39/527524639.db2.gz SHVJOFYRFYDESS-UHFFFAOYSA-N 0 0 136.154 1.077 10 30 ADEERN O/N=C\c1cnn(CC(F)(F)F)c1 102203565 527589493 /nfs/dbraw/zinc/58/94/93/527589493.db2.gz FSBBOBJCFUDRLP-FUQNDXKWSA-N 0 0 193.128 1.254 10 30 ADEERN Cn1nccc1N=[N+]=[N-] 138794675 527616558 /nfs/dbraw/zinc/61/65/58/527616558.db2.gz SOAWIEGLOQCTAA-UHFFFAOYSA-N 0 0 123.119 1.362 10 30 in-vitro ADEERN